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 3kfw_1_X DATA FIRST_RESID 3 DATA SEQUENCE SLTARSVVLS VLLGAHPAWA TASELIQLTA DFGIKETTLR VALTRXVGAG DATA SEQUENCE DLVRSADGYR LSDRLLARQR RQDEAXRPRT RAWHGNWHXL IVTSIGTDAR DATA SEQUENCE TRAALRTCXH HKRFGELREG VWXRPDNLDL DLESDVAARV RXLTARDEAP DATA SEQUENCE ADLAGQLWDL SGWTEAGHRL LGDXAAATDX PGRFVVAAAX VRHLLTDPXL DATA SEQUENCE PAELLPADWP GAGLRAAYHD FATAXAKRRD ATQL 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.761 174.600 0.268 0.000 1.055 3 S CA 0.000 58.320 58.200 0.200 0.000 1.107 3 S CB 0.000 63.277 63.200 0.129 0.000 0.593 4 L N 4.710 125.987 121.223 0.091 0.000 2.865 4 L HA 0.413 4.743 4.340 -0.016 0.000 0.233 4 L C 0.591 177.386 176.870 -0.126 0.000 1.320 4 L CA 0.359 55.116 54.840 -0.139 0.000 1.225 4 L CB -0.357 41.653 42.059 -0.080 0.000 1.542 4 L HN 0.756 nan 8.230 nan 0.000 0.432 5 T N -3.049 111.458 114.554 -0.078 0.000 2.925 5 T HA 0.641 4.981 4.350 -0.016 0.000 0.285 5 T C 1.430 176.074 174.700 -0.093 0.000 1.021 5 T CA -0.201 61.864 62.100 -0.057 0.000 1.042 5 T CB 1.773 70.636 68.868 -0.009 0.000 1.037 5 T HN 0.241 nan 8.240 nan 0.000 0.481 6 A N 2.471 125.241 122.820 -0.084 0.000 1.896 6 A HA -0.211 4.099 4.320 -0.016 0.000 0.220 6 A C 2.416 179.944 177.584 -0.094 0.000 1.206 6 A CA 2.450 54.428 52.037 -0.099 0.000 0.647 6 A CB -1.087 17.870 19.000 -0.071 0.000 0.828 6 A HN 1.038 nan 8.150 nan 0.000 0.455 7 R N -0.014 120.454 120.500 -0.054 0.000 2.082 7 R HA -0.163 4.167 4.340 -0.016 0.000 0.234 7 R C 2.485 178.777 176.300 -0.013 0.000 1.136 7 R CA 2.529 58.609 56.100 -0.033 0.000 0.935 7 R CB -0.514 29.780 30.300 -0.010 0.000 0.842 7 R HN 0.616 nan 8.270 nan 0.000 0.430 8 S N 0.200 115.913 115.700 0.021 0.000 2.423 8 S HA -0.107 4.353 4.470 -0.016 0.000 0.231 8 S C 2.099 176.776 174.600 0.127 0.000 1.014 8 S CA 1.083 59.347 58.200 0.107 0.000 0.965 8 S CB -0.387 62.923 63.200 0.183 0.000 0.785 8 S HN 0.391 nan 8.310 nan 0.000 0.495 9 V N 1.626 121.483 119.914 -0.094 0.000 2.591 9 V HA 0.025 4.135 4.120 -0.016 0.000 0.249 9 V C 2.357 178.313 176.094 -0.230 0.000 1.053 9 V CA 1.480 63.590 62.300 -0.317 0.000 1.068 9 V CB -0.581 30.735 31.823 -0.845 0.000 0.689 9 V HN 0.583 nan 8.190 nan 0.000 0.462 10 V N -0.185 119.639 119.914 -0.150 0.000 2.515 10 V HA -0.140 3.970 4.120 -0.016 0.000 0.250 10 V C 2.341 178.415 176.094 -0.034 0.000 1.058 10 V CA 2.156 64.396 62.300 -0.101 0.000 1.064 10 V CB -0.729 31.032 31.823 -0.103 0.000 0.675 10 V HN 0.533 nan 8.190 nan 0.000 0.461 11 L N 0.541 121.768 121.223 0.005 0.000 1.989 11 L HA -0.164 4.167 4.340 -0.016 0.000 0.211 11 L C 2.924 179.838 176.870 0.074 0.000 1.071 11 L CA 2.288 57.156 54.840 0.047 0.000 0.749 11 L CB -0.984 41.116 42.059 0.068 0.000 0.890 11 L HN 0.378 nan 8.230 nan 0.000 0.431 12 S N -0.638 115.141 115.700 0.131 0.000 2.382 12 S HA -0.137 4.323 4.470 -0.016 0.000 0.228 12 S C 1.948 176.586 174.600 0.064 0.000 1.027 12 S CA 1.094 59.399 58.200 0.174 0.000 0.991 12 S CB -0.128 63.325 63.200 0.422 0.000 0.823 12 S HN 0.174 nan 8.310 nan 0.000 0.469 13 V N 1.619 121.536 119.914 0.004 0.000 2.626 13 V HA -0.046 4.064 4.120 -0.016 0.000 0.252 13 V C 1.747 177.841 176.094 -0.000 0.000 1.067 13 V CA 1.292 63.585 62.300 -0.013 0.000 1.081 13 V CB -0.557 31.236 31.823 -0.050 0.000 0.686 13 V HN 0.445 nan 8.190 nan 0.000 0.468 14 L N -0.716 120.513 121.223 0.010 0.000 2.567 14 L HA 0.164 4.494 4.340 -0.016 0.000 0.225 14 L C 0.684 177.568 176.870 0.023 0.000 1.119 14 L CA -0.329 54.523 54.840 0.019 0.000 0.871 14 L CB -0.130 41.946 42.059 0.028 0.000 1.036 14 L HN 0.223 nan 8.230 nan 0.000 0.459 15 L N 1.894 123.132 121.223 0.025 0.000 2.737 15 L HA -0.030 4.300 4.340 -0.016 0.000 0.279 15 L C 1.372 178.251 176.870 0.014 0.000 1.200 15 L CA 1.474 56.332 54.840 0.029 0.000 0.952 15 L CB -0.467 41.609 42.059 0.028 0.000 1.240 15 L HN 0.405 nan 8.230 nan 0.000 0.486 16 G N 2.645 111.464 108.800 0.031 0.000 2.184 16 G HA2 -0.336 3.614 3.960 -0.016 0.000 0.264 16 G HA3 -0.336 3.614 3.960 -0.016 0.000 0.264 16 G C 1.080 175.995 174.900 0.026 0.000 0.975 16 G CA 0.664 45.782 45.100 0.030 0.000 0.642 16 G HN 1.090 nan 8.290 nan 0.000 0.536 17 A N -0.071 122.764 122.820 0.024 0.000 1.855 17 A HA 0.080 4.390 4.320 -0.016 0.000 0.215 17 A C 1.295 178.871 177.584 -0.013 0.000 1.191 17 A CA 1.399 53.438 52.037 0.004 0.000 0.613 17 A CB -0.622 18.378 19.000 0.001 0.000 0.829 17 A HN 0.941 nan 8.150 nan 0.000 0.442 18 H N 1.441 120.457 119.070 -0.090 0.000 3.195 18 H HA -0.011 4.536 4.556 -0.016 0.000 0.302 18 H C -1.449 173.818 175.328 -0.101 0.000 0.950 18 H CA 0.220 56.186 56.048 -0.136 0.000 1.398 18 H CB 0.866 30.554 29.762 -0.123 0.000 1.377 18 H HN 0.237 nan 8.280 nan 0.000 0.572 19 P HA 0.137 nan 4.420 nan 0.000 0.255 19 P C 0.038 176.955 177.300 -0.639 0.000 1.248 19 P CA -0.049 62.536 63.100 -0.858 0.000 0.807 19 P CB 0.235 31.672 31.700 -0.438 0.000 1.150 20 A N 0.183 122.807 122.820 -0.327 0.000 2.448 20 A HA 0.257 4.567 4.320 -0.016 0.000 0.239 20 A C -0.606 176.824 177.584 -0.257 0.000 1.080 20 A CA 0.122 52.053 52.037 -0.176 0.000 0.779 20 A CB -0.120 18.854 19.000 -0.042 0.000 1.026 20 A HN 0.162 nan 8.150 nan 0.000 0.499 21 W N -0.716 120.559 121.300 -0.042 0.000 2.706 21 W HA 0.591 5.242 4.660 -0.016 0.000 0.346 21 W C 0.032 176.563 176.519 0.020 0.000 1.071 21 W CA 0.061 57.399 57.345 -0.013 0.000 1.206 21 W CB 2.038 31.478 29.460 -0.033 0.000 1.413 21 W HN 0.857 nan 8.180 nan 0.000 0.542 22 A N 1.540 124.557 122.820 0.327 0.000 2.319 22 A HA 0.626 4.936 4.320 -0.016 0.000 0.310 22 A C -0.072 177.685 177.584 0.288 0.000 1.152 22 A CA -0.645 51.533 52.037 0.235 0.000 0.783 22 A CB 0.331 19.435 19.000 0.173 0.000 1.184 22 A HN 0.560 nan 8.150 nan 0.000 0.474 23 T N 0.374 115.048 114.554 0.200 0.000 2.918 23 T HA 0.456 4.796 4.350 -0.016 0.000 0.302 23 T C 1.508 176.347 174.700 0.232 0.000 1.045 23 T CA 0.138 62.351 62.100 0.188 0.000 1.114 23 T CB 1.174 70.101 68.868 0.098 0.000 0.965 23 T HN 1.555 nan 8.240 nan 0.000 0.540 24 A N 2.638 125.640 122.820 0.303 0.000 1.894 24 A HA -0.206 4.104 4.320 -0.016 0.000 0.220 24 A C 2.740 180.386 177.584 0.104 0.000 1.237 24 A CA 3.043 55.207 52.037 0.212 0.000 0.660 24 A CB -1.759 17.376 19.000 0.225 0.000 0.835 24 A HN 1.205 nan 8.150 nan 0.000 0.461 25 S N -0.542 115.211 115.700 0.088 0.000 2.380 25 S HA -0.279 4.181 4.470 -0.016 0.000 0.229 25 S C 1.866 176.498 174.600 0.053 0.000 1.043 25 S CA 2.092 60.326 58.200 0.057 0.000 1.038 25 S CB -0.447 62.782 63.200 0.047 0.000 0.872 25 S HN 0.680 nan 8.310 nan 0.000 0.456 26 E N 0.479 120.719 120.200 0.066 0.000 2.072 26 E HA -0.014 4.326 4.350 -0.016 0.000 0.191 26 E C 2.207 178.838 176.600 0.052 0.000 0.985 26 E CA 1.335 57.770 56.400 0.059 0.000 0.801 26 E CB -0.252 29.490 29.700 0.070 0.000 0.750 26 E HN 0.500 nan 8.360 nan 0.000 0.452 27 L N 0.625 121.880 121.223 0.053 0.000 2.083 27 L HA -0.179 4.151 4.340 -0.016 0.000 0.209 27 L C 2.408 179.284 176.870 0.011 0.000 1.083 27 L CA 0.857 55.709 54.840 0.020 0.000 0.752 27 L CB -0.387 41.662 42.059 -0.015 0.000 0.899 27 L HN 0.162 nan 8.230 nan 0.000 0.433 28 I N -0.398 120.182 120.570 0.018 0.000 2.208 28 I HA -0.356 3.804 4.170 -0.016 0.000 0.245 28 I C 2.685 178.819 176.117 0.029 0.000 1.097 28 I CA 1.509 62.819 61.300 0.017 0.000 1.363 28 I CB -0.237 37.775 38.000 0.020 0.000 1.051 28 I HN 0.348 nan 8.210 nan 0.000 0.413 29 Q N 0.141 119.961 119.800 0.034 0.000 2.079 29 Q HA -0.149 4.181 4.340 -0.016 0.000 0.200 29 Q C 2.286 178.319 176.000 0.054 0.000 0.974 29 Q CA 1.311 57.137 55.803 0.037 0.000 0.840 29 Q CB -0.114 28.644 28.738 0.032 0.000 0.898 29 Q HN 0.498 nan 8.270 nan 0.000 0.430 30 L N -0.442 120.819 121.223 0.062 0.000 2.395 30 L HA -0.060 4.271 4.340 -0.016 0.000 0.218 30 L C 2.215 179.188 176.870 0.172 0.000 1.130 30 L CA 0.798 55.697 54.840 0.099 0.000 0.826 30 L CB 0.017 42.121 42.059 0.075 0.000 0.941 30 L HN 0.160 nan 8.230 nan 0.000 0.451 31 T N -1.200 113.420 114.554 0.110 0.000 3.081 31 T HA 0.180 4.521 4.350 -0.016 0.000 0.250 31 T C 1.640 176.448 174.700 0.180 0.000 1.100 31 T CA 0.825 62.987 62.100 0.103 0.000 1.038 31 T CB 0.247 69.107 68.868 -0.014 0.000 0.962 31 T HN 0.352 nan 8.240 nan 0.000 0.516 32 A N 0.901 123.805 122.820 0.141 0.000 2.030 32 A HA 0.134 4.444 4.320 -0.016 0.000 0.215 32 A C 1.686 179.309 177.584 0.065 0.000 1.164 32 A CA 0.987 53.075 52.037 0.085 0.000 0.697 32 A CB -0.201 18.825 19.000 0.044 0.000 0.827 32 A HN 0.479 nan 8.150 nan 0.000 0.457 33 D N -0.644 119.782 120.400 0.042 0.000 2.350 33 D HA -0.066 4.565 4.640 -0.016 0.000 0.216 33 D C 0.849 177.036 176.300 -0.189 0.000 0.968 33 D CA 0.829 54.771 54.000 -0.097 0.000 0.894 33 D CB -0.314 40.377 40.800 -0.182 0.000 0.909 33 D HN 0.545 nan 8.370 nan 0.000 0.520 34 F N -0.294 119.628 119.950 -0.046 0.000 2.746 34 F HA 0.314 4.831 4.527 -0.016 0.000 0.297 34 F C 1.727 177.483 175.800 -0.074 0.000 1.113 34 F CA 0.240 58.193 58.000 -0.079 0.000 1.367 34 F CB 0.630 39.551 39.000 -0.131 0.000 1.111 34 F HN 0.048 nan 8.300 nan 0.000 0.590 35 G N 1.613 110.483 108.800 0.117 0.000 2.173 35 G HA2 -0.197 3.753 3.960 -0.016 0.000 0.174 35 G HA3 -0.197 3.753 3.960 -0.016 0.000 0.174 35 G C -0.210 174.711 174.900 0.034 0.000 1.025 35 G CA -0.126 45.002 45.100 0.048 0.000 0.706 35 G HN 0.344 nan 8.290 nan 0.000 0.499 36 I N -1.817 118.775 120.570 0.037 0.000 2.521 36 I HA 0.755 4.915 4.170 -0.016 0.000 0.277 36 I C 0.576 176.696 176.117 0.006 0.000 1.054 36 I CA -0.689 60.617 61.300 0.009 0.000 1.117 36 I CB 0.714 38.707 38.000 -0.013 0.000 1.217 36 I HN 0.252 nan 8.210 nan 0.000 0.469 37 K N 3.679 124.082 120.400 0.005 0.000 2.285 37 K HA 0.137 4.448 4.320 -0.016 0.000 0.255 37 K C 0.971 177.570 176.600 -0.002 0.000 1.000 37 K CA 0.525 56.814 56.287 0.004 0.000 0.887 37 K CB 0.144 32.646 32.500 0.004 0.000 0.997 37 K HN 0.778 nan 8.250 nan 0.000 0.510 38 E N 0.496 120.696 120.200 0.000 0.000 2.110 38 E HA -0.351 3.989 4.350 -0.016 0.000 0.225 38 E C 2.399 178.994 176.600 -0.008 0.000 1.063 38 E CA 2.685 59.084 56.400 -0.002 0.000 0.906 38 E CB -1.179 28.524 29.700 0.005 0.000 0.795 38 E HN 0.959 nan 8.360 nan 0.000 0.479 39 T N 0.427 114.979 114.554 -0.004 0.000 2.270 39 T HA -0.385 3.955 4.350 -0.016 0.000 0.212 39 T C 2.251 176.943 174.700 -0.012 0.000 1.575 39 T CA 4.174 66.271 62.100 -0.006 0.000 1.106 39 T CB -2.023 66.843 68.868 -0.003 0.000 0.844 39 T HN 0.483 nan 8.240 nan 0.000 0.414 40 T N 0.561 115.105 114.554 -0.016 0.000 2.803 40 T HA 0.243 4.583 4.350 -0.016 0.000 0.269 40 T C 2.204 176.883 174.700 -0.035 0.000 1.052 40 T CA 2.245 64.331 62.100 -0.023 0.000 1.136 40 T CB -0.452 68.402 68.868 -0.024 0.000 0.864 40 T HN 0.558 nan 8.240 nan 0.000 0.467 41 L N -0.043 121.155 121.223 -0.042 0.000 2.023 41 L HA 0.077 4.407 4.340 -0.016 0.000 0.205 41 L C 2.775 179.599 176.870 -0.077 0.000 1.073 41 L CA 1.462 56.263 54.840 -0.066 0.000 0.745 41 L CB -0.255 41.766 42.059 -0.063 0.000 0.900 41 L HN 0.193 nan 8.230 nan 0.000 0.435 42 R N -0.869 119.601 120.500 -0.050 0.000 2.091 42 R HA -0.135 4.195 4.340 -0.016 0.000 0.238 42 R C 2.149 178.432 176.300 -0.028 0.000 1.136 42 R CA 1.585 57.662 56.100 -0.037 0.000 0.959 42 R CB -0.651 29.648 30.300 -0.000 0.000 0.856 42 R HN 0.319 nan 8.270 nan 0.000 0.437 43 V N 0.871 120.773 119.914 -0.021 0.000 2.407 43 V HA -0.241 3.869 4.120 -0.016 0.000 0.248 43 V C 2.370 178.450 176.094 -0.023 0.000 1.055 43 V CA 1.897 64.189 62.300 -0.013 0.000 1.049 43 V CB -0.546 31.273 31.823 -0.008 0.000 0.662 43 V HN 0.414 nan 8.190 nan 0.000 0.455 44 A N -0.100 122.694 122.820 -0.044 0.000 1.841 44 A HA -0.130 4.180 4.320 -0.016 0.000 0.214 44 A C 2.186 179.728 177.584 -0.071 0.000 1.195 44 A CA 1.686 53.691 52.037 -0.053 0.000 0.611 44 A CB -0.583 18.377 19.000 -0.067 0.000 0.835 44 A HN 0.456 nan 8.150 nan 0.000 0.443 45 L N -0.437 120.705 121.223 -0.134 0.000 1.997 45 L HA -0.251 4.079 4.340 -0.016 0.000 0.216 45 L C 2.845 179.684 176.870 -0.052 0.000 1.074 45 L CA 2.051 56.760 54.840 -0.220 0.000 0.763 45 L CB -1.251 40.488 42.059 -0.533 0.000 0.890 45 L HN 0.394 nan 8.230 nan 0.000 0.434 46 T N -1.171 113.386 114.554 0.004 0.000 2.684 46 T HA -0.207 4.133 4.350 -0.016 0.000 0.267 46 T C 1.280 176.007 174.700 0.046 0.000 1.036 46 T CA 0.758 62.897 62.100 0.064 0.000 1.148 46 T CB -0.240 68.662 68.868 0.057 0.000 0.863 46 T HN 0.241 nan 8.240 nan 0.000 0.436 50 G N 0.216 109.056 108.800 0.065 0.000 2.421 50 G HA2 0.077 4.027 3.960 -0.016 0.000 0.217 50 G HA3 0.077 4.027 3.960 -0.016 0.000 0.217 50 G C 1.261 176.184 174.900 0.039 0.000 1.143 50 G CA 1.241 46.370 45.100 0.049 0.000 0.784 50 G HN 0.748 nan 8.290 nan 0.000 0.541 51 A N -0.373 122.469 122.820 0.037 0.000 2.275 51 A HA 0.496 4.806 4.320 -0.016 0.000 0.212 51 A C 1.843 179.445 177.584 0.030 0.000 1.201 51 A CA 1.144 53.199 52.037 0.028 0.000 0.843 51 A CB -0.374 18.640 19.000 0.023 0.000 0.873 51 A HN 1.524 nan 8.150 nan 0.000 0.492 52 G N -0.548 108.276 108.800 0.039 0.000 2.137 52 G HA2 -0.225 3.725 3.960 -0.016 0.000 0.237 52 G HA3 -0.225 3.725 3.960 -0.016 0.000 0.237 52 G C 0.339 175.262 174.900 0.038 0.000 1.002 52 G CA 0.505 45.628 45.100 0.039 0.000 0.702 52 G HN 0.436 nan 8.290 nan 0.000 0.515 53 D N -0.510 119.916 120.400 0.043 0.000 2.323 53 D HA 0.221 4.851 4.640 -0.016 0.000 0.218 53 D C 1.455 177.786 176.300 0.052 0.000 0.973 53 D CA 0.617 54.639 54.000 0.037 0.000 0.890 53 D CB 0.565 41.382 40.800 0.028 0.000 1.011 53 D HN 0.465 nan 8.370 nan 0.000 0.499 54 L N 0.686 121.959 121.223 0.083 0.000 2.323 54 L HA 0.455 4.785 4.340 -0.016 0.000 0.265 54 L C -0.409 176.559 176.870 0.163 0.000 1.012 54 L CA -1.182 53.737 54.840 0.131 0.000 0.820 54 L CB 2.592 44.761 42.059 0.182 0.000 1.334 54 L HN -0.248 nan 8.230 nan 0.000 0.427 55 V N -0.617 119.415 119.914 0.196 0.000 2.628 55 V HA 0.727 4.838 4.120 -0.016 0.000 0.306 55 V C -0.540 175.763 176.094 0.348 0.000 1.045 55 V CA -0.824 61.613 62.300 0.228 0.000 0.905 55 V CB 1.533 33.474 31.823 0.196 0.000 0.997 55 V HN 0.913 nan 8.190 nan 0.000 0.436 56 R N 2.480 123.120 120.500 0.234 0.000 2.778 56 R HA 0.938 5.269 4.340 -0.016 0.000 0.277 56 R C -0.323 175.922 176.300 -0.091 0.000 0.977 56 R CA -0.022 56.093 56.100 0.025 0.000 0.950 56 R CB 2.049 32.203 30.300 -0.244 0.000 1.165 56 R HN 1.079 nan 8.270 nan 0.000 0.474 57 S N 0.445 115.898 115.700 -0.413 0.000 2.776 57 S HA 0.512 4.972 4.470 -0.016 0.000 0.292 57 S C 0.785 175.076 174.600 -0.516 0.000 1.187 57 S CA -0.473 57.392 58.200 -0.558 0.000 0.834 57 S CB 1.211 63.732 63.200 -1.131 0.000 1.199 57 S HN 0.751 nan 8.310 nan 0.000 0.514 58 A N 0.599 123.160 122.820 -0.432 0.000 1.986 58 A HA -0.070 4.241 4.320 -0.016 0.000 0.220 58 A C 1.397 178.761 177.584 -0.367 0.000 1.171 58 A CA 1.952 53.791 52.037 -0.330 0.000 0.640 58 A CB -1.051 17.798 19.000 -0.251 0.000 0.811 58 A HN 0.815 nan 8.150 nan 0.000 0.451 59 D N -1.596 118.463 120.400 -0.567 0.000 2.349 59 D HA 0.317 4.947 4.640 -0.016 0.000 0.215 59 D C 1.298 177.440 176.300 -0.264 0.000 1.016 59 D CA 1.144 54.876 54.000 -0.447 0.000 0.870 59 D CB 0.542 41.005 40.800 -0.563 0.000 0.917 59 D HN 0.569 nan 8.370 nan 0.000 0.524 60 G N 0.093 108.683 108.800 -0.350 0.000 2.145 60 G HA2 -0.132 3.818 3.960 -0.016 0.000 0.203 60 G HA3 -0.132 3.818 3.960 -0.016 0.000 0.203 60 G C -1.327 173.442 174.900 -0.219 0.000 1.096 60 G CA -0.822 44.139 45.100 -0.232 0.000 1.282 60 G HN 0.178 nan 8.290 nan 0.000 0.474 61 Y N 1.204 121.758 120.300 0.423 0.000 2.492 61 Y HA 0.806 5.347 4.550 -0.016 0.000 0.346 61 Y C 0.508 176.558 175.900 0.250 0.000 0.997 61 Y CA -0.390 57.937 58.100 0.379 0.000 1.025 61 Y CB 2.308 40.876 38.460 0.180 0.000 1.263 61 Y HN 0.940 nan 8.280 nan 0.000 0.454 62 R N 0.811 121.417 120.500 0.177 0.000 2.734 62 R HA 0.655 4.985 4.340 -0.016 0.000 0.271 62 R C -2.139 174.170 176.300 0.015 0.000 1.021 62 R CA -1.105 54.938 56.100 -0.096 0.000 0.893 62 R CB 0.925 30.834 30.300 -0.651 0.000 1.244 62 R HN 0.456 nan 8.270 nan 0.000 0.464 63 L N 1.505 122.772 121.223 0.073 0.000 2.483 63 L HA 0.130 4.460 4.340 -0.016 0.000 0.276 63 L C 0.683 177.572 176.870 0.032 0.000 1.213 63 L CA 0.768 55.641 54.840 0.054 0.000 0.843 63 L CB 1.019 43.081 42.059 0.006 0.000 1.107 63 L HN 0.758 nan 8.230 nan 0.000 0.487 64 S N 1.165 116.874 115.700 0.016 0.000 2.563 64 S HA -0.047 4.414 4.470 -0.016 0.000 0.284 64 S C 1.123 175.682 174.600 -0.067 0.000 1.331 64 S CA -0.505 57.695 58.200 0.000 0.000 1.047 64 S CB 0.206 63.414 63.200 0.013 0.000 0.859 64 S HN 0.659 nan 8.310 nan 0.000 0.514 65 D N 2.546 122.912 120.400 -0.057 0.000 2.149 65 D HA -0.147 4.483 4.640 -0.016 0.000 0.198 65 D C 2.059 178.314 176.300 -0.075 0.000 0.990 65 D CA 1.217 55.161 54.000 -0.093 0.000 0.839 65 D CB -0.082 40.692 40.800 -0.044 0.000 0.948 65 D HN 0.739 nan 8.370 nan 0.000 0.460 66 R N 0.285 120.761 120.500 -0.039 0.000 2.153 66 R HA -0.050 4.280 4.340 -0.016 0.000 0.218 66 R C 1.991 178.274 176.300 -0.028 0.000 1.072 66 R CA 0.518 56.601 56.100 -0.027 0.000 0.990 66 R CB -0.375 29.919 30.300 -0.011 0.000 0.889 66 R HN 0.053 nan 8.270 nan 0.000 0.452 67 L N 0.912 122.116 121.223 -0.032 0.000 2.109 67 L HA -0.020 4.311 4.340 -0.016 0.000 0.207 67 L C 2.206 179.048 176.870 -0.047 0.000 1.086 67 L CA 1.007 55.831 54.840 -0.026 0.000 0.760 67 L CB -0.491 41.560 42.059 -0.013 0.000 0.910 67 L HN 0.221 nan 8.230 nan 0.000 0.437 68 L N -0.548 120.617 121.223 -0.097 0.000 2.017 68 L HA -0.140 4.190 4.340 -0.016 0.000 0.208 68 L C 2.498 179.314 176.870 -0.090 0.000 1.073 68 L CA 2.020 56.775 54.840 -0.141 0.000 0.745 68 L CB -0.781 41.093 42.059 -0.308 0.000 0.894 68 L HN 0.214 nan 8.230 nan 0.000 0.432 69 A N -0.412 122.363 122.820 -0.075 0.000 1.972 69 A HA -0.243 4.067 4.320 -0.016 0.000 0.219 69 A C 2.401 179.973 177.584 -0.020 0.000 1.169 69 A CA 1.694 53.706 52.037 -0.042 0.000 0.635 69 A CB -0.628 18.352 19.000 -0.034 0.000 0.810 69 A HN 0.546 nan 8.150 nan 0.000 0.446 70 R N -1.033 119.457 120.500 -0.018 0.000 2.075 70 R HA -0.127 4.203 4.340 -0.016 0.000 0.232 70 R C 2.198 178.501 176.300 0.005 0.000 1.126 70 R CA 1.739 57.838 56.100 -0.001 0.000 0.963 70 R CB -0.381 29.919 30.300 0.000 0.000 0.858 70 R HN 0.372 nan 8.270 nan 0.000 0.435 71 Q N 0.734 120.533 119.800 -0.001 0.000 2.079 71 Q HA -0.130 4.200 4.340 -0.016 0.000 0.200 71 Q C 2.061 178.069 176.000 0.014 0.000 0.974 71 Q CA 1.692 57.502 55.803 0.012 0.000 0.840 71 Q CB -0.197 28.546 28.738 0.008 0.000 0.898 71 Q HN 0.403 nan 8.270 nan 0.000 0.430 72 R N -0.199 120.302 120.500 0.000 0.000 2.115 72 R HA -0.033 4.297 4.340 -0.016 0.000 0.230 72 R C 2.202 178.508 176.300 0.010 0.000 1.111 72 R CA 1.045 57.147 56.100 0.003 0.000 0.976 72 R CB 0.113 30.406 30.300 -0.010 0.000 0.870 72 R HN 0.090 nan 8.270 nan 0.000 0.445 73 R N -0.357 120.150 120.500 0.012 0.000 2.119 73 R HA -0.061 4.269 4.340 -0.016 0.000 0.222 73 R C 2.303 178.617 176.300 0.024 0.000 1.088 73 R CA 0.904 57.018 56.100 0.023 0.000 0.984 73 R CB -0.090 30.230 30.300 0.033 0.000 0.884 73 R HN 0.329 nan 8.270 nan 0.000 0.447 74 Q N 0.824 120.636 119.800 0.020 0.000 2.077 74 Q HA -0.213 4.118 4.340 -0.016 0.000 0.206 74 Q C 0.827 176.820 176.000 -0.012 0.000 0.989 74 Q CA 1.937 57.743 55.803 0.005 0.000 0.853 74 Q CB 0.103 28.843 28.738 0.003 0.000 0.907 74 Q HN 0.300 nan 8.270 nan 0.000 0.418 75 D N -0.109 120.293 120.400 0.005 0.000 2.194 75 D HA -0.120 4.511 4.640 -0.016 0.000 0.204 75 D C 1.451 177.750 176.300 -0.001 0.000 0.964 75 D CA 0.769 54.775 54.000 0.010 0.000 0.846 75 D CB -0.157 40.667 40.800 0.041 0.000 0.962 75 D HN 0.192 nan 8.370 nan 0.000 0.490 76 E N 0.501 120.700 120.200 -0.002 0.000 2.511 76 E HA 0.139 4.479 4.350 -0.016 0.000 0.196 76 E C 0.038 176.623 176.600 -0.025 0.000 1.066 76 E CA -0.197 56.197 56.400 -0.010 0.000 0.871 76 E CB -0.083 29.616 29.700 -0.001 0.000 0.863 76 E HN 0.180 nan 8.360 nan 0.000 0.520 80 P HA 0.279 nan 4.420 nan 0.000 0.293 80 P C -0.281 176.989 177.300 -0.051 0.000 1.313 80 P CA -0.557 62.513 63.100 -0.050 0.000 0.787 80 P CB 1.124 32.785 31.700 -0.066 0.000 0.910 81 R N 1.923 122.402 120.500 -0.034 0.000 2.504 81 R HA 0.051 4.381 4.340 -0.016 0.000 0.302 81 R C 0.722 176.994 176.300 -0.045 0.000 0.893 81 R CA 0.798 56.879 56.100 -0.032 0.000 1.138 81 R CB -1.523 28.768 30.300 -0.016 0.000 0.880 81 R HN 0.672 nan 8.270 nan 0.000 0.415 82 T N 3.288 117.806 114.554 -0.060 0.000 2.943 82 T HA 0.595 4.935 4.350 -0.016 0.000 0.284 82 T C -0.109 174.561 174.700 -0.051 0.000 1.015 82 T CA -0.743 61.310 62.100 -0.078 0.000 1.042 82 T CB 0.681 69.478 68.868 -0.118 0.000 1.055 82 T HN 0.690 nan 8.240 nan 0.000 0.500 83 R N 1.514 121.988 120.500 -0.043 0.000 2.670 83 R HA 0.665 4.995 4.340 -0.016 0.000 0.289 83 R C -0.193 176.097 176.300 -0.015 0.000 0.965 83 R CA -0.909 55.182 56.100 -0.014 0.000 0.899 83 R CB 1.638 31.948 30.300 0.016 0.000 1.173 83 R HN 0.853 nan 8.270 nan 0.000 0.456 84 A N 2.338 125.145 122.820 -0.022 0.000 2.598 84 A HA -0.111 4.199 4.320 -0.016 0.000 0.239 84 A C -0.866 176.660 177.584 -0.096 0.000 1.032 84 A CA 0.567 52.566 52.037 -0.063 0.000 0.760 84 A CB -0.037 18.919 19.000 -0.072 0.000 0.946 84 A HN 0.699 nan 8.150 nan 0.000 0.512 85 W N 2.275 123.347 121.300 -0.379 0.000 2.496 85 W HA 0.587 5.236 4.660 -0.018 0.000 0.327 85 W C 0.159 176.355 176.519 -0.538 0.000 1.086 85 W CA -0.376 56.743 57.345 -0.377 0.000 1.222 85 W CB 0.905 30.174 29.460 -0.319 0.000 1.304 85 W HN 0.706 nan 8.180 nan 0.000 0.547 86 H N 3.582 122.204 119.070 -0.748 0.000 2.649 86 H HA 0.235 4.781 4.556 -0.017 0.000 0.258 86 H C 1.136 175.866 175.328 -0.997 0.000 1.165 86 H CA 0.514 56.157 56.048 -0.675 0.000 1.006 86 H CB 0.715 30.263 29.762 -0.357 0.000 1.743 86 H HN 0.867 nan 8.280 nan 0.000 0.609 87 G N 1.072 108.638 108.800 -2.056 0.000 2.179 87 G HA2 -0.237 3.713 3.960 -0.016 0.000 0.220 87 G HA3 -0.237 3.713 3.960 -0.016 0.000 0.220 87 G C 0.106 174.606 174.900 -0.667 0.000 0.990 87 G CA -0.429 43.715 45.100 -1.595 0.000 0.646 87 G HN 0.281 nan 8.290 nan 0.000 0.517 88 N N -0.206 118.139 118.700 -0.592 0.000 2.509 88 N HA 0.577 5.307 4.740 -0.016 0.000 0.287 88 N C -0.877 174.710 175.510 0.129 0.000 1.121 88 N CA 0.133 53.160 53.050 -0.037 0.000 0.977 88 N CB 0.873 39.321 38.487 -0.064 0.000 1.167 88 N HN 0.243 nan 8.380 nan 0.000 0.476 89 W N 0.268 121.666 121.300 0.162 0.000 2.632 89 W HA 0.356 5.009 4.660 -0.012 0.000 0.328 89 W C 0.755 177.380 176.519 0.176 0.000 1.044 89 W CA -0.496 56.954 57.345 0.175 0.000 1.225 89 W CB 0.513 30.085 29.460 0.186 0.000 1.396 89 W HN 0.456 nan 8.180 nan 0.000 0.499 93 I N 3.655 124.273 120.570 0.080 0.000 2.321 93 I HA 0.283 4.443 4.170 -0.016 0.000 0.291 93 I C 0.357 176.510 176.117 0.059 0.000 0.998 93 I CA -0.593 60.753 61.300 0.077 0.000 1.227 93 I CB 1.752 39.780 38.000 0.047 0.000 1.368 93 I HN 0.294 nan 8.210 nan 0.000 0.466 94 V N 6.919 126.884 119.914 0.086 0.000 2.488 94 V HA 0.345 4.455 4.120 -0.016 0.000 0.277 94 V C 0.988 177.101 176.094 0.031 0.000 1.046 94 V CA 0.322 62.653 62.300 0.052 0.000 0.986 94 V CB 1.186 33.055 31.823 0.076 0.000 0.989 94 V HN 0.958 nan 8.190 nan 0.000 0.475 95 T N 1.612 116.173 114.554 0.012 0.000 3.084 95 T HA 0.385 4.726 4.350 -0.016 0.000 0.270 95 T C 0.539 175.241 174.700 0.003 0.000 1.008 95 T CA 0.124 62.229 62.100 0.008 0.000 0.900 95 T CB -0.012 68.858 68.868 0.003 0.000 1.084 95 T HN 0.654 nan 8.240 nan 0.000 0.538 96 S N 0.730 116.432 115.700 0.003 0.000 2.548 96 S HA 0.610 5.071 4.470 -0.016 0.000 0.276 96 S C -0.720 173.882 174.600 0.003 0.000 1.129 96 S CA -0.831 57.368 58.200 -0.001 0.000 0.931 96 S CB 1.169 64.364 63.200 -0.009 0.000 1.068 96 S HN 0.389 nan 8.310 nan 0.000 0.480 97 I N 2.950 123.523 120.570 0.004 0.000 2.352 97 I HA 0.293 4.453 4.170 -0.016 0.000 0.290 97 I C 1.305 177.421 176.117 -0.000 0.000 1.036 97 I CA -0.453 60.850 61.300 0.006 0.000 1.336 97 I CB 0.566 38.571 38.000 0.008 0.000 1.407 97 I HN 0.701 nan 8.210 nan 0.000 0.497 98 G N 3.861 112.659 108.800 -0.003 0.000 2.353 98 G HA2 0.032 3.982 3.960 -0.016 0.000 0.239 98 G HA3 0.032 3.982 3.960 -0.016 0.000 0.239 98 G C 0.921 175.818 174.900 -0.004 0.000 1.295 98 G CA -0.359 44.736 45.100 -0.008 0.000 0.884 98 G HN 0.745 nan 8.290 nan 0.000 0.537 99 T N 1.368 115.918 114.554 -0.007 0.000 2.849 99 T HA -0.032 4.309 4.350 -0.016 0.000 0.270 99 T C 0.564 175.263 174.700 -0.002 0.000 1.066 99 T CA 1.872 63.970 62.100 -0.004 0.000 1.130 99 T CB -0.289 68.576 68.868 -0.006 0.000 0.864 99 T HN 0.879 nan 8.240 nan 0.000 0.481 100 D N -1.758 118.640 120.400 -0.003 0.000 2.626 100 D HA 0.665 5.296 4.640 -0.016 0.000 0.278 100 D C 0.811 177.112 176.300 0.002 0.000 1.211 100 D CA -0.358 53.642 54.000 0.000 0.000 0.903 100 D CB 0.602 41.401 40.800 -0.001 0.000 1.408 100 D HN -0.116 nan 8.370 nan 0.000 0.454 101 A N 0.013 122.836 122.820 0.005 0.000 1.908 101 A HA -0.213 4.097 4.320 -0.016 0.000 0.218 101 A C 2.062 179.651 177.584 0.007 0.000 1.181 101 A CA 2.037 54.080 52.037 0.009 0.000 0.627 101 A CB -0.777 18.230 19.000 0.012 0.000 0.818 101 A HN 0.598 nan 8.150 nan 0.000 0.445 102 R N -0.829 119.673 120.500 0.003 0.000 2.073 102 R HA -0.130 4.201 4.340 -0.016 0.000 0.234 102 R C 2.189 178.485 176.300 -0.008 0.000 1.134 102 R CA 2.119 58.218 56.100 -0.001 0.000 0.952 102 R CB -0.677 29.621 30.300 -0.004 0.000 0.850 102 R HN 0.501 nan 8.270 nan 0.000 0.433 103 T N 0.767 115.314 114.554 -0.011 0.000 2.652 103 T HA -0.158 4.182 4.350 -0.016 0.000 0.267 103 T C 1.825 176.512 174.700 -0.020 0.000 1.039 103 T CA 1.782 63.871 62.100 -0.019 0.000 1.153 103 T CB -0.216 68.642 68.868 -0.017 0.000 0.863 103 T HN 0.401 nan 8.240 nan 0.000 0.428 104 R N 1.101 121.597 120.500 -0.007 0.000 2.092 104 R HA 0.093 4.424 4.340 -0.016 0.000 0.231 104 R C 2.852 179.154 176.300 0.003 0.000 1.119 104 R CA 1.183 57.283 56.100 0.001 0.000 0.970 104 R CB -0.506 29.805 30.300 0.018 0.000 0.864 104 R HN 0.370 nan 8.270 nan 0.000 0.440 105 A N 1.422 124.247 122.820 0.009 0.000 1.933 105 A HA -0.084 4.226 4.320 -0.016 0.000 0.218 105 A C 2.358 179.938 177.584 -0.007 0.000 1.175 105 A CA 1.634 53.681 52.037 0.017 0.000 0.628 105 A CB -0.498 18.518 19.000 0.026 0.000 0.814 105 A HN 0.391 nan 8.150 nan 0.000 0.444 106 A N -0.606 122.198 122.820 -0.027 0.000 1.929 106 A HA 0.072 4.383 4.320 -0.016 0.000 0.216 106 A C 2.072 179.599 177.584 -0.094 0.000 1.176 106 A CA 1.482 53.489 52.037 -0.050 0.000 0.628 106 A CB -0.535 18.436 19.000 -0.050 0.000 0.816 106 A HN 0.650 nan 8.150 nan 0.000 0.444 107 L N 0.290 121.450 121.223 -0.105 0.000 2.012 107 L HA -0.188 4.142 4.340 -0.016 0.000 0.210 107 L C 2.461 179.156 176.870 -0.292 0.000 1.073 107 L CA 2.055 56.784 54.840 -0.185 0.000 0.748 107 L CB -0.560 41.409 42.059 -0.149 0.000 0.891 107 L HN 0.369 nan 8.230 nan 0.000 0.431 108 R N -1.216 119.166 120.500 -0.197 0.000 2.070 108 R HA -0.132 4.198 4.340 -0.016 0.000 0.233 108 R C 2.041 178.155 176.300 -0.309 0.000 1.137 108 R CA 1.965 57.898 56.100 -0.279 0.000 0.945 108 R CB -1.255 29.050 30.300 0.008 0.000 0.845 108 R HN 0.403 nan 8.270 nan 0.000 0.430 109 T N 0.972 115.477 114.554 -0.081 0.000 2.778 109 T HA -0.194 4.146 4.350 -0.016 0.000 0.269 109 T C 1.539 176.223 174.700 -0.026 0.000 1.050 109 T CA 0.980 63.090 62.100 0.018 0.000 1.137 109 T CB -0.416 68.465 68.868 0.021 0.000 0.860 109 T HN 0.324 nan 8.240 nan 0.000 0.468 113 H N 2.596 121.772 119.070 0.178 0.000 2.387 113 H HA 0.036 4.582 4.556 -0.018 0.000 0.299 113 H C 1.266 176.669 175.328 0.126 0.000 1.099 113 H CA 2.002 58.121 56.048 0.119 0.000 1.315 113 H CB 0.391 30.189 29.762 0.061 0.000 1.380 113 H HN 0.125 nan 8.280 nan 0.000 0.513 114 K N 0.214 120.739 120.400 0.209 0.000 2.458 114 K HA 0.108 4.418 4.320 -0.016 0.000 0.194 114 K C -0.191 176.570 176.600 0.268 0.000 1.024 114 K CA 0.181 56.607 56.287 0.232 0.000 1.108 114 K CB 0.470 33.197 32.500 0.378 0.000 0.846 114 K HN 0.287 nan 8.250 nan 0.000 0.518 115 R N -0.029 120.626 120.500 0.259 0.000 3.423 115 R HA -0.162 4.168 4.340 -0.016 0.000 0.271 115 R C -0.950 175.550 176.300 0.334 0.000 1.093 115 R CA 0.287 56.529 56.100 0.237 0.000 0.730 115 R CB -2.459 27.838 30.300 -0.005 0.000 1.190 115 R HN 0.041 nan 8.270 nan 0.000 0.437 116 F N 0.112 120.304 119.950 0.404 0.000 2.379 116 F HA 0.533 5.050 4.527 -0.016 0.000 0.332 116 F C 1.620 177.786 175.800 0.609 0.000 1.096 116 F CA 0.326 58.623 58.000 0.496 0.000 1.105 116 F CB 1.295 40.508 39.000 0.355 0.000 1.189 116 F HN 0.098 nan 8.300 nan 0.000 0.515 117 G N 1.199 110.216 108.800 0.362 0.000 2.400 117 G HA2 0.388 4.338 3.960 -0.016 0.000 0.333 117 G HA3 0.388 4.338 3.960 -0.016 0.000 0.333 117 G C -1.387 173.396 174.900 -0.194 0.000 1.143 117 G CA -0.611 44.364 45.100 -0.210 0.000 0.914 117 G HN 0.614 nan 8.290 nan 0.000 0.480 118 E N 1.752 121.627 120.200 -0.542 0.000 2.052 118 E HA 0.124 4.464 4.350 -0.016 0.000 0.283 118 E C 1.053 177.308 176.600 -0.575 0.000 1.071 118 E CA -0.675 55.124 56.400 -1.003 0.000 0.851 118 E CB 0.877 29.751 29.700 -1.376 0.000 1.066 118 E HN 0.337 nan 8.360 nan 0.000 0.396 119 L N 5.495 126.443 121.223 -0.458 0.000 2.201 119 L HA -0.035 4.295 4.340 -0.016 0.000 0.212 119 L C 0.433 177.130 176.870 -0.289 0.000 1.105 119 L CA 1.669 56.313 54.840 -0.327 0.000 0.775 119 L CB -0.408 41.498 42.059 -0.256 0.000 0.913 119 L HN 0.719 nan 8.230 nan 0.000 0.440 120 R N -3.606 116.688 120.500 -0.343 0.000 3.139 120 R HA 0.373 4.703 4.340 -0.016 0.000 0.287 120 R C -0.555 175.579 176.300 -0.277 0.000 0.978 120 R CA -0.237 55.712 56.100 -0.252 0.000 0.837 120 R CB -0.310 29.887 30.300 -0.172 0.000 1.330 120 R HN -0.237 nan 8.270 nan 0.000 0.527 121 E N 0.439 120.528 120.200 -0.185 0.000 2.752 121 E HA 0.341 4.681 4.350 -0.016 0.000 0.241 121 E C 1.287 177.819 176.600 -0.113 0.000 1.016 121 E CA 0.922 57.239 56.400 -0.137 0.000 0.952 121 E CB -0.924 28.734 29.700 -0.069 0.000 0.921 121 E HN 1.874 nan 8.360 nan 0.000 0.515 122 G N 0.828 109.567 108.800 -0.102 0.000 2.176 122 G HA2 -0.167 3.783 3.960 -0.016 0.000 0.253 122 G HA3 -0.167 3.783 3.960 -0.016 0.000 0.253 122 G C 0.370 175.289 174.900 0.032 0.000 0.979 122 G CA 0.179 45.297 45.100 0.031 0.000 0.641 122 G HN 1.515 nan 8.290 nan 0.000 0.530 123 V N 0.241 120.069 119.914 -0.144 0.000 2.349 123 V HA 0.707 4.817 4.120 -0.016 0.000 0.284 123 V C -0.040 175.942 176.094 -0.186 0.000 1.014 123 V CA -0.888 61.363 62.300 -0.082 0.000 0.826 123 V CB 0.553 32.310 31.823 -0.110 0.000 1.009 123 V HN 0.319 nan 8.190 nan 0.000 0.431 127 P HA 0.059 nan 4.420 nan 0.000 0.269 127 P C -0.413 176.624 177.300 -0.438 0.000 1.215 127 P CA -0.050 62.551 63.100 -0.830 0.000 0.780 127 P CB 0.437 31.323 31.700 -1.357 0.000 0.898 128 D N 1.038 121.269 120.400 -0.282 0.000 2.352 128 D HA -0.086 4.544 4.640 -0.016 0.000 0.236 128 D C 0.706 176.879 176.300 -0.211 0.000 1.148 128 D CA 0.094 53.746 54.000 -0.581 0.000 0.844 128 D CB -1.001 39.353 40.800 -0.743 0.000 0.933 128 D HN 0.238 nan 8.370 nan 0.000 0.507 129 N N 0.717 119.327 118.700 -0.150 0.000 2.331 129 N HA -0.120 4.610 4.740 -0.016 0.000 0.180 129 N C 0.610 176.058 175.510 -0.104 0.000 1.019 129 N CA 0.259 53.246 53.050 -0.103 0.000 0.881 129 N CB -0.229 38.130 38.487 -0.212 0.000 0.972 129 N HN 0.294 nan 8.380 nan 0.000 0.435 130 L N 1.304 122.456 121.223 -0.118 0.000 2.350 130 L HA 0.165 4.495 4.340 -0.016 0.000 0.275 130 L C -0.174 176.747 176.870 0.084 0.000 1.099 130 L CA -0.577 54.240 54.840 -0.038 0.000 0.808 130 L CB 0.756 42.779 42.059 -0.061 0.000 1.149 130 L HN -0.130 nan 8.230 nan 0.000 0.442 131 D N 3.658 124.113 120.400 0.092 0.000 2.541 131 D HA 0.116 4.746 4.640 -0.016 0.000 0.231 131 D C 0.090 176.476 176.300 0.144 0.000 1.163 131 D CA -0.157 53.925 54.000 0.136 0.000 1.077 131 D CB 0.229 41.074 40.800 0.075 0.000 1.110 131 D HN 0.204 nan 8.370 nan 0.000 0.499 132 L N 2.160 123.510 121.223 0.212 0.000 2.700 132 L HA -0.019 4.311 4.340 -0.016 0.000 0.276 132 L C -0.002 176.888 176.870 0.033 0.000 1.200 132 L CA 0.795 55.702 54.840 0.111 0.000 0.951 132 L CB 0.343 42.359 42.059 -0.073 0.000 1.226 132 L HN 0.053 nan 8.230 nan 0.000 0.489 133 D N 5.187 125.615 120.400 0.046 0.000 2.391 133 D HA 0.269 4.900 4.640 -0.016 0.000 0.245 133 D C -0.664 175.636 176.300 0.000 0.000 1.069 133 D CA -0.406 53.603 54.000 0.015 0.000 0.831 133 D CB 1.480 42.294 40.800 0.023 0.000 1.204 133 D HN 0.552 nan 8.370 nan 0.000 0.503 134 L N 3.250 124.455 121.223 -0.030 0.000 2.410 134 L HA 0.066 4.397 4.340 -0.016 0.000 0.273 134 L C 1.114 177.960 176.870 -0.041 0.000 1.144 134 L CA -0.157 54.651 54.840 -0.053 0.000 0.863 134 L CB 0.604 42.622 42.059 -0.069 0.000 1.140 134 L HN 0.435 nan 8.230 nan 0.000 0.463 135 E N 3.116 123.288 120.200 -0.047 0.000 2.860 135 E HA 0.151 4.491 4.350 -0.016 0.000 0.318 135 E C 0.352 176.927 176.600 -0.041 0.000 1.481 135 E CA 0.069 56.446 56.400 -0.037 0.000 1.613 135 E CB 0.059 29.735 29.700 -0.040 0.000 1.279 135 E HN 0.668 nan 8.360 nan 0.000 0.489 136 S N -0.079 115.600 115.700 -0.035 0.000 4.069 136 S HA -0.288 4.172 4.470 -0.016 0.000 0.626 136 S C 0.707 175.284 174.600 -0.037 0.000 2.000 136 S CA 0.904 59.086 58.200 -0.031 0.000 4.174 136 S CB -1.477 61.707 63.200 -0.026 0.000 0.210 136 S HN 0.656 nan 8.310 nan 0.000 0.602 137 D N 1.838 122.218 120.400 -0.035 0.000 2.087 137 D HA 0.166 4.797 4.640 -0.016 0.000 0.210 137 D C 2.377 178.649 176.300 -0.046 0.000 0.973 137 D CA 1.875 55.853 54.000 -0.036 0.000 0.882 137 D CB -1.148 39.635 40.800 -0.030 0.000 1.019 137 D HN 0.831 nan 8.370 nan 0.000 0.450 138 V N 1.113 120.998 119.914 -0.048 0.000 2.310 138 V HA -0.386 3.725 4.120 -0.016 0.000 0.254 138 V C 1.940 177.989 176.094 -0.075 0.000 1.078 138 V CA 4.015 66.280 62.300 -0.059 0.000 1.104 138 V CB -1.375 30.410 31.823 -0.063 0.000 0.786 138 V HN 0.325 nan 8.190 nan 0.000 0.469 139 A N -0.491 122.276 122.820 -0.088 0.000 2.412 139 A HA 0.649 4.959 4.320 -0.016 0.000 0.253 139 A C 2.130 179.660 177.584 -0.090 0.000 1.334 139 A CA 1.354 53.324 52.037 -0.111 0.000 0.929 139 A CB -0.573 18.334 19.000 -0.155 0.000 0.983 139 A HN 1.753 nan 8.150 nan 0.000 0.508 140 A N 1.408 124.189 122.820 -0.066 0.000 1.940 140 A HA -0.157 4.153 4.320 -0.016 0.000 0.219 140 A C 1.781 179.336 177.584 -0.049 0.000 1.176 140 A CA 1.315 53.322 52.037 -0.051 0.000 0.631 140 A CB -0.358 18.619 19.000 -0.038 0.000 0.814 140 A HN 0.684 nan 8.150 nan 0.000 0.446 141 R N 0.089 120.559 120.500 -0.050 0.000 4.680 141 R HA 0.381 4.711 4.340 -0.016 0.000 0.222 141 R C -0.698 175.578 176.300 -0.040 0.000 1.803 141 R CA 0.209 56.286 56.100 -0.038 0.000 1.560 141 R CB -0.731 29.550 30.300 -0.033 0.000 1.412 141 R HN 0.295 nan 8.270 nan 0.000 0.815 142 V N -2.521 117.367 119.914 -0.043 0.000 3.147 142 V HA 0.613 4.724 4.120 -0.016 0.000 0.306 142 V C -0.631 175.449 176.094 -0.023 0.000 1.209 142 V CA -1.489 60.789 62.300 -0.037 0.000 1.023 142 V CB 2.098 33.877 31.823 -0.073 0.000 1.059 142 V HN 0.442 nan 8.190 nan 0.000 0.435 146 T N 0.760 115.418 114.554 0.173 0.000 2.859 146 T HA 0.842 5.182 4.350 -0.016 0.000 0.281 146 T C -0.428 174.382 174.700 0.184 0.000 1.005 146 T CA -0.363 61.870 62.100 0.220 0.000 1.025 146 T CB 1.912 70.890 68.868 0.184 0.000 0.977 146 T HN 0.713 nan 8.240 nan 0.000 0.458 147 A N 2.915 125.876 122.820 0.236 0.000 2.566 147 A HA 0.917 5.227 4.320 -0.016 0.000 0.292 147 A C -1.025 176.705 177.584 0.243 0.000 1.112 147 A CA -1.231 50.913 52.037 0.178 0.000 0.707 147 A CB 1.531 20.596 19.000 0.109 0.000 1.302 147 A HN 0.880 nan 8.150 nan 0.000 0.409 148 R N 0.866 121.452 120.500 0.144 0.000 2.744 148 R HA 0.718 5.049 4.340 -0.016 0.000 0.279 148 R C -1.647 174.679 176.300 0.044 0.000 0.977 148 R CA -0.791 55.416 56.100 0.179 0.000 0.906 148 R CB 2.021 32.406 30.300 0.141 0.000 1.197 148 R HN 0.593 nan 8.270 nan 0.000 0.463 149 D N 0.851 121.278 120.400 0.047 0.000 2.269 149 D HA 0.126 4.756 4.640 -0.016 0.000 0.244 149 D C -0.106 176.230 176.300 0.060 0.000 0.992 149 D CA -0.474 53.509 54.000 -0.029 0.000 0.894 149 D CB 2.115 42.802 40.800 -0.187 0.000 1.248 149 D HN 0.693 nan 8.370 nan 0.000 0.468 150 E N 0.419 120.634 120.200 0.024 0.000 2.385 150 E HA 0.108 4.448 4.350 -0.016 0.000 0.194 150 E C -0.007 176.629 176.600 0.060 0.000 1.013 150 E CA 0.118 56.543 56.400 0.042 0.000 0.866 150 E CB 0.484 30.195 29.700 0.019 0.000 0.832 150 E HN 0.332 nan 8.360 nan 0.000 0.500 151 A N 1.472 124.324 122.820 0.054 0.000 3.105 151 A HA 0.248 4.558 4.320 -0.016 0.000 0.336 151 A C -2.024 175.623 177.584 0.104 0.000 1.042 151 A CA -1.119 50.959 52.037 0.067 0.000 0.851 151 A CB 0.287 19.305 19.000 0.030 0.000 1.068 151 A HN -0.048 nan 8.150 nan 0.000 0.477 152 P HA -0.096 nan 4.420 nan 0.000 0.223 152 P C 1.349 178.840 177.300 0.318 0.000 1.151 152 P CA 1.517 64.853 63.100 0.394 0.000 0.787 152 P CB 0.336 32.456 31.700 0.700 0.000 0.788 153 A N 0.062 122.992 122.820 0.184 0.000 2.014 153 A HA -0.149 4.162 4.320 -0.016 0.000 0.218 153 A C 2.106 179.748 177.584 0.097 0.000 1.163 153 A CA 1.753 53.856 52.037 0.110 0.000 0.652 153 A CB -1.279 17.759 19.000 0.063 0.000 0.808 153 A HN 0.132 nan 8.150 nan 0.000 0.449 154 D N -0.556 119.892 120.400 0.080 0.000 2.110 154 D HA -0.110 4.521 4.640 -0.016 0.000 0.202 154 D C 1.796 178.111 176.300 0.026 0.000 0.975 154 D CA 1.040 55.067 54.000 0.046 0.000 0.839 154 D CB -0.217 40.596 40.800 0.023 0.000 0.996 154 D HN 0.152 nan 8.370 nan 0.000 0.464 155 L N 1.161 122.378 121.223 -0.011 0.000 1.978 155 L HA -0.207 4.124 4.340 -0.016 0.000 0.218 155 L C 2.276 179.144 176.870 -0.003 0.000 1.075 155 L CA 2.637 57.406 54.840 -0.118 0.000 0.767 155 L CB -1.364 40.483 42.059 -0.353 0.000 0.890 155 L HN 0.119 nan 8.230 nan 0.000 0.434 156 A N -0.645 122.315 122.820 0.232 0.000 1.903 156 A HA -0.239 4.072 4.320 -0.016 0.000 0.219 156 A C 2.314 180.086 177.584 0.314 0.000 1.191 156 A CA 2.131 54.427 52.037 0.432 0.000 0.638 156 A CB -1.754 17.460 19.000 0.358 0.000 0.823 156 A HN 0.622 nan 8.150 nan 0.000 0.451 157 G N -2.166 106.737 108.800 0.171 0.000 2.509 157 G HA2 -0.068 3.882 3.960 -0.016 0.000 0.218 157 G HA3 -0.068 3.882 3.960 -0.016 0.000 0.218 157 G C 1.524 176.478 174.900 0.091 0.000 1.124 157 G CA 1.235 46.419 45.100 0.141 0.000 0.776 157 G HN 0.526 nan 8.290 nan 0.000 0.547 158 Q N -0.482 119.331 119.800 0.022 0.000 2.324 158 Q HA 0.295 4.625 4.340 -0.016 0.000 0.207 158 Q C 2.507 178.423 176.000 -0.139 0.000 0.928 158 Q CA 0.371 56.142 55.803 -0.053 0.000 0.890 158 Q CB -0.120 28.564 28.738 -0.089 0.000 1.001 158 Q HN 0.457 nan 8.270 nan 0.000 0.517 159 L N -1.126 119.944 121.223 -0.254 0.000 2.072 159 L HA -0.004 4.327 4.340 -0.016 0.000 0.205 159 L C 0.525 177.037 176.870 -0.597 0.000 1.079 159 L CA 0.605 55.094 54.840 -0.586 0.000 0.752 159 L CB -0.109 41.302 42.059 -1.079 0.000 0.906 159 L HN 0.167 nan 8.230 nan 0.000 0.436 160 W N -0.764 120.562 121.300 0.044 0.000 2.781 160 W HA 0.212 4.870 4.660 -0.003 0.000 0.345 160 W C -0.626 175.940 176.519 0.078 0.000 1.085 160 W CA -1.179 56.202 57.345 0.060 0.000 1.198 160 W CB 0.954 30.431 29.460 0.029 0.000 1.423 160 W HN -0.203 nan 8.180 nan 0.000 0.532 161 D N 2.140 122.748 120.400 0.347 0.000 2.498 161 D HA 0.147 4.777 4.640 -0.016 0.000 0.229 161 D C 1.015 177.515 176.300 0.334 0.000 1.188 161 D CA 0.263 54.427 54.000 0.272 0.000 1.028 161 D CB 0.122 41.061 40.800 0.231 0.000 1.087 161 D HN 0.218 nan 8.370 nan 0.000 0.510 162 L N 1.864 123.279 121.223 0.321 0.000 2.072 162 L HA -0.139 4.191 4.340 -0.016 0.000 0.205 162 L C 2.532 179.632 176.870 0.383 0.000 1.079 162 L CA 1.060 56.134 54.840 0.391 0.000 0.752 162 L CB -0.535 41.711 42.059 0.312 0.000 0.906 162 L HN 0.341 nan 8.230 nan 0.000 0.436 163 S N -0.070 115.790 115.700 0.267 0.000 2.383 163 S HA -0.108 4.352 4.470 -0.016 0.000 0.227 163 S C 2.055 176.774 174.600 0.198 0.000 1.026 163 S CA 0.973 59.303 58.200 0.217 0.000 0.981 163 S CB -1.004 62.290 63.200 0.156 0.000 0.818 163 S HN 0.419 nan 8.310 nan 0.000 0.472 164 G N -0.270 108.652 108.800 0.204 0.000 2.443 164 G HA2 -0.135 3.815 3.960 -0.016 0.000 0.219 164 G HA3 -0.135 3.815 3.960 -0.016 0.000 0.219 164 G C 1.118 176.134 174.900 0.193 0.000 1.131 164 G CA 0.442 45.641 45.100 0.166 0.000 0.775 164 G HN 0.648 nan 8.290 nan 0.000 0.547 165 W N 1.300 122.643 121.300 0.072 0.000 2.494 165 W HA 0.058 4.708 4.660 -0.017 0.000 0.286 165 W C 2.629 179.088 176.519 -0.099 0.000 1.218 165 W CA 1.487 58.858 57.345 0.042 0.000 1.313 165 W CB 0.109 29.561 29.460 -0.013 0.000 1.105 165 W HN 0.081 nan 8.180 nan 0.000 0.561 166 T N 0.302 114.976 114.554 0.200 0.000 2.622 166 T HA -0.316 4.024 4.350 -0.016 0.000 0.266 166 T C 1.467 176.136 174.700 -0.052 0.000 1.047 166 T CA 2.003 64.097 62.100 -0.011 0.000 1.159 166 T CB -0.511 68.455 68.868 0.163 0.000 0.863 166 T HN 0.279 nan 8.240 nan 0.000 0.422 167 E N 0.774 121.001 120.200 0.045 0.000 2.085 167 E HA -0.156 4.184 4.350 -0.016 0.000 0.194 167 E C 2.249 178.790 176.600 -0.099 0.000 0.994 167 E CA 1.178 57.593 56.400 0.024 0.000 0.801 167 E CB -0.249 29.471 29.700 0.033 0.000 0.743 167 E HN 0.477 nan 8.360 nan 0.000 0.453 168 A N 0.230 122.927 122.820 -0.206 0.000 1.969 168 A HA -0.010 4.300 4.320 -0.016 0.000 0.218 168 A C 2.301 179.528 177.584 -0.596 0.000 1.169 168 A CA 1.449 53.237 52.037 -0.415 0.000 0.635 168 A CB -0.843 17.822 19.000 -0.559 0.000 0.810 168 A HN 0.441 nan 8.150 nan 0.000 0.445 169 G N -1.297 107.148 108.800 -0.591 0.000 2.404 169 G HA2 -0.183 3.767 3.960 -0.016 0.000 0.214 169 G HA3 -0.183 3.767 3.960 -0.016 0.000 0.214 169 G C 1.480 176.126 174.900 -0.424 0.000 1.189 169 G CA 0.920 45.647 45.100 -0.622 0.000 0.789 169 G HN 0.589 nan 8.290 nan 0.000 0.533 170 H N 0.481 119.419 119.070 -0.220 0.000 2.353 170 H HA -0.045 4.501 4.556 -0.016 0.000 0.298 170 H C 2.721 177.961 175.328 -0.147 0.000 1.103 170 H CA 1.486 57.447 56.048 -0.145 0.000 1.293 170 H CB -0.140 29.564 29.762 -0.096 0.000 1.372 170 H HN 0.273 nan 8.280 nan 0.000 0.501 171 R N 0.218 120.676 120.500 -0.070 0.000 2.096 171 R HA -0.088 4.243 4.340 -0.016 0.000 0.235 171 R C 2.612 178.834 176.300 -0.129 0.000 1.127 171 R CA 0.833 56.875 56.100 -0.097 0.000 0.968 171 R CB -0.152 30.071 30.300 -0.129 0.000 0.861 171 R HN 0.220 nan 8.270 nan 0.000 0.440 172 L N 0.253 121.356 121.223 -0.200 0.000 2.093 172 L HA -0.190 4.140 4.340 -0.016 0.000 0.208 172 L C 2.203 178.998 176.870 -0.124 0.000 1.085 172 L CA 1.004 55.729 54.840 -0.191 0.000 0.755 172 L CB -0.343 41.551 42.059 -0.275 0.000 0.904 172 L HN 0.223 nan 8.230 nan 0.000 0.435 173 L N -0.456 120.707 121.223 -0.099 0.000 1.994 173 L HA -0.159 4.171 4.340 -0.016 0.000 0.208 173 L C 2.725 179.579 176.870 -0.026 0.000 1.071 173 L CA 1.609 56.424 54.840 -0.041 0.000 0.745 173 L CB -1.299 40.764 42.059 0.008 0.000 0.892 173 L HN 0.307 nan 8.230 nan 0.000 0.431 174 G N -0.666 108.120 108.800 -0.023 0.000 2.469 174 G HA2 -0.217 3.733 3.960 -0.016 0.000 0.219 174 G HA3 -0.217 3.733 3.960 -0.016 0.000 0.219 174 G C 0.587 175.465 174.900 -0.036 0.000 1.150 174 G CA 0.615 45.699 45.100 -0.026 0.000 0.763 174 G HN 0.277 nan 8.290 nan 0.000 0.561 178 A N 0.533 123.344 122.820 -0.015 0.000 2.169 178 A HA 0.644 4.954 4.320 -0.016 0.000 0.212 178 A C 1.319 178.895 177.584 -0.013 0.000 1.153 178 A CA 1.246 53.274 52.037 -0.015 0.000 0.756 178 A CB -0.751 18.237 19.000 -0.020 0.000 0.813 178 A HN 1.756 nan 8.150 nan 0.000 0.471 179 A N -1.007 121.806 122.820 -0.012 0.000 2.445 179 A HA 0.418 4.728 4.320 -0.016 0.000 0.242 179 A C 1.098 178.680 177.584 -0.003 0.000 1.075 179 A CA 0.801 52.833 52.037 -0.007 0.000 0.777 179 A CB 0.227 19.224 19.000 -0.006 0.000 1.013 179 A HN 0.316 nan 8.150 nan 0.000 0.493 180 T N -0.545 114.006 114.554 -0.005 0.000 2.964 180 T HA 0.213 4.554 4.350 -0.016 0.000 0.249 180 T C 0.038 174.728 174.700 -0.016 0.000 1.000 180 T CA 1.007 63.101 62.100 -0.010 0.000 0.992 180 T CB -0.273 68.588 68.868 -0.012 0.000 1.087 180 T HN 0.924 nan 8.240 nan 0.000 0.489 184 G N 0.673 109.515 108.800 0.070 0.000 2.446 184 G HA2 -0.241 3.709 3.960 -0.016 0.000 0.217 184 G HA3 -0.241 3.709 3.960 -0.016 0.000 0.217 184 G C 1.589 176.525 174.900 0.060 0.000 1.168 184 G CA 1.357 46.494 45.100 0.061 0.000 0.771 184 G HN 0.240 nan 8.290 nan 0.000 0.551 185 R N -0.809 119.735 120.500 0.074 0.000 2.091 185 R HA -0.057 4.273 4.340 -0.016 0.000 0.238 185 R C 2.309 178.519 176.300 -0.150 0.000 1.136 185 R CA 1.349 57.463 56.100 0.023 0.000 0.959 185 R CB -0.523 29.875 30.300 0.164 0.000 0.856 185 R HN 0.469 nan 8.270 nan 0.000 0.437 186 F N 1.028 120.945 119.950 -0.055 0.000 2.069 186 F HA -0.257 4.260 4.527 -0.016 0.000 0.298 186 F C 2.067 177.760 175.800 -0.178 0.000 1.113 186 F CA 1.518 59.452 58.000 -0.111 0.000 1.214 186 F CB -0.308 38.931 39.000 0.397 0.000 0.978 186 F HN -0.268 nan 8.300 nan 0.000 0.474 187 V N 0.042 120.114 119.914 0.262 0.000 2.332 187 V HA -0.315 3.795 4.120 -0.016 0.000 0.248 187 V C 2.356 178.385 176.094 -0.109 0.000 1.055 187 V CA 1.689 64.053 62.300 0.107 0.000 1.038 187 V CB -0.826 31.086 31.823 0.148 0.000 0.651 187 V HN 0.358 nan 8.190 nan 0.000 0.450 188 V N 0.230 120.062 119.914 -0.136 0.000 2.343 188 V HA -0.247 3.863 4.120 -0.016 0.000 0.247 188 V C 2.717 178.659 176.094 -0.253 0.000 1.051 188 V CA 1.924 64.121 62.300 -0.172 0.000 1.036 188 V CB -1.158 30.583 31.823 -0.137 0.000 0.654 188 V HN 0.561 nan 8.190 nan 0.000 0.451 189 A N 0.258 122.821 122.820 -0.428 0.000 1.883 189 A HA -0.204 4.107 4.320 -0.016 0.000 0.217 189 A C 2.455 179.855 177.584 -0.307 0.000 1.186 189 A CA 2.366 54.140 52.037 -0.439 0.000 0.624 189 A CB -0.958 17.426 19.000 -1.027 0.000 0.822 189 A HN 0.599 nan 8.150 nan 0.000 0.444 190 A N -0.197 122.369 122.820 -0.423 0.000 1.940 190 A HA 0.287 4.597 4.320 -0.016 0.000 0.219 190 A C 1.755 179.231 177.584 -0.180 0.000 1.176 190 A CA 1.550 53.412 52.037 -0.291 0.000 0.631 190 A CB -1.182 17.634 19.000 -0.308 0.000 0.814 190 A HN 1.200 nan 8.150 nan 0.000 0.446 194 R N -0.059 120.394 120.500 -0.078 0.000 2.120 194 R HA -0.160 4.170 4.340 -0.016 0.000 0.234 194 R C 2.069 178.390 176.300 0.035 0.000 1.123 194 R CA 2.032 58.119 56.100 -0.022 0.000 0.975 194 R CB -0.232 30.055 30.300 -0.022 0.000 0.866 194 R HN 0.654 nan 8.270 nan 0.000 0.446 195 H N 0.746 119.739 119.070 -0.128 0.000 2.363 195 H HA 0.040 4.586 4.556 -0.017 0.000 0.301 195 H C 1.853 177.200 175.328 0.033 0.000 1.074 195 H CA 1.290 57.240 56.048 -0.163 0.000 1.354 195 H CB -0.103 29.424 29.762 -0.391 0.000 1.397 195 H HN 0.024 nan 8.280 nan 0.000 0.516 196 L N -0.193 121.037 121.223 0.012 0.000 2.131 196 L HA -0.170 4.160 4.340 -0.016 0.000 0.210 196 L C 2.394 179.289 176.870 0.041 0.000 1.092 196 L CA 0.711 55.592 54.840 0.069 0.000 0.759 196 L CB -0.421 41.633 42.059 -0.009 0.000 0.903 196 L HN 0.293 nan 8.230 nan 0.000 0.435 197 L N -0.180 121.049 121.223 0.010 0.000 2.187 197 L HA -0.202 4.129 4.340 -0.016 0.000 0.213 197 L C 2.476 179.361 176.870 0.025 0.000 1.100 197 L CA 1.883 56.724 54.840 0.002 0.000 0.765 197 L CB -0.685 41.384 42.059 0.016 0.000 0.904 197 L HN 0.498 nan 8.230 nan 0.000 0.437 198 T N -4.802 109.803 114.554 0.085 0.000 3.086 198 T HA -0.009 4.331 4.350 -0.016 0.000 0.250 198 T C 0.635 175.339 174.700 0.006 0.000 1.074 198 T CA -0.501 61.667 62.100 0.115 0.000 0.988 198 T CB -0.262 68.737 68.868 0.220 0.000 0.988 198 T HN 0.036 nan 8.240 nan 0.000 0.530 199 D N 4.224 124.593 120.400 -0.052 0.000 2.487 199 D HA 0.142 4.772 4.640 -0.016 0.000 0.243 199 D C -1.835 174.161 176.300 -0.507 0.000 1.154 199 D CA -1.423 52.352 54.000 -0.376 0.000 0.876 199 D CB 1.246 41.947 40.800 -0.165 0.000 1.161 199 D HN 0.225 nan 8.370 nan 0.000 0.478 203 P HA 0.158 nan 4.420 nan 0.000 0.271 203 P C 0.527 177.562 177.300 -0.442 0.000 1.218 203 P CA 0.057 62.823 63.100 -0.557 0.000 0.780 203 P CB 1.231 32.510 31.700 -0.700 0.000 0.901 204 A N 3.559 126.208 122.820 -0.286 0.000 1.886 204 A HA -0.341 3.969 4.320 -0.016 0.000 0.240 204 A C 1.920 179.394 177.584 -0.184 0.000 1.875 204 A CA 2.813 54.730 52.037 -0.199 0.000 0.760 204 A CB -1.879 17.050 19.000 -0.119 0.000 0.849 204 A HN 0.649 nan 8.150 nan 0.000 0.505 205 E N -0.424 119.696 120.200 -0.133 0.000 2.331 205 E HA -0.065 4.275 4.350 -0.016 0.000 0.199 205 E C 1.612 178.143 176.600 -0.114 0.000 1.008 205 E CA 1.196 57.558 56.400 -0.063 0.000 0.843 205 E CB -0.207 29.535 29.700 0.071 0.000 0.761 205 E HN 0.737 nan 8.360 nan 0.000 0.507 206 L N -0.448 120.621 121.223 -0.257 0.000 2.638 206 L HA 0.223 4.553 4.340 -0.016 0.000 0.232 206 L C 0.255 176.930 176.870 -0.324 0.000 1.099 206 L CA -0.310 54.367 54.840 -0.271 0.000 0.883 206 L CB 0.191 42.014 42.059 -0.394 0.000 1.136 206 L HN 0.021 nan 8.230 nan 0.000 0.492 207 L N 2.881 123.872 121.223 -0.387 0.000 2.410 207 L HA 0.173 4.504 4.340 -0.016 0.000 0.273 207 L C -1.854 174.900 176.870 -0.192 0.000 1.144 207 L CA -1.650 52.911 54.840 -0.465 0.000 0.863 207 L CB 0.067 41.850 42.059 -0.461 0.000 1.140 207 L HN -0.128 nan 8.230 nan 0.000 0.463 208 P HA 0.095 nan 4.420 nan 0.000 0.272 208 P C 0.116 177.500 177.300 0.139 0.000 1.223 208 P CA -0.411 62.727 63.100 0.064 0.000 0.784 208 P CB 0.999 32.787 31.700 0.146 0.000 0.923 209 A N 1.947 124.838 122.820 0.118 0.000 2.119 209 A HA -0.110 4.200 4.320 -0.016 0.000 0.217 209 A C 1.209 178.898 177.584 0.175 0.000 1.153 209 A CA 1.261 53.372 52.037 0.124 0.000 0.692 209 A CB -0.922 18.127 19.000 0.081 0.000 0.799 209 A HN 0.641 nan 8.150 nan 0.000 0.458 210 D N -1.696 118.832 120.400 0.213 0.000 2.336 210 D HA -0.074 4.557 4.640 -0.016 0.000 0.228 210 D C 0.293 176.804 176.300 0.352 0.000 1.120 210 D CA -0.528 53.635 54.000 0.270 0.000 0.839 210 D CB -0.679 40.257 40.800 0.226 0.000 0.932 210 D HN 0.577 nan 8.370 nan 0.000 0.509 211 W N 3.048 124.414 121.300 0.111 0.000 2.381 211 W HA 0.103 4.753 4.660 -0.018 0.000 0.321 211 W C -1.768 174.791 176.519 0.068 0.000 1.407 211 W CA -1.446 55.948 57.345 0.081 0.000 1.274 211 W CB 0.964 30.426 29.460 0.004 0.000 1.310 211 W HN 0.030 nan 8.180 nan 0.000 0.551 212 P HA 0.046 nan 4.420 nan 0.000 0.253 212 P C 1.383 178.541 177.300 -0.236 0.000 1.260 212 P CA 0.457 63.308 63.100 -0.416 0.000 0.800 212 P CB 0.164 31.403 31.700 -0.768 0.000 1.162 213 G N 1.709 110.384 108.800 -0.209 0.000 2.514 213 G HA2 -0.301 3.649 3.960 -0.016 0.000 0.217 213 G HA3 -0.301 3.649 3.960 -0.016 0.000 0.217 213 G C 1.685 176.648 174.900 0.106 0.000 1.198 213 G CA 1.062 46.223 45.100 0.102 0.000 0.780 213 G HN 0.345 nan 8.290 nan 0.000 0.565 214 A N 0.776 123.669 122.820 0.121 0.000 1.902 214 A HA 0.150 4.460 4.320 -0.016 0.000 0.217 214 A C 2.738 180.363 177.584 0.068 0.000 1.181 214 A CA 2.170 54.261 52.037 0.090 0.000 0.623 214 A CB -1.150 17.904 19.000 0.090 0.000 0.818 214 A HN 0.614 nan 8.150 nan 0.000 0.443 215 G N -0.158 108.672 108.800 0.050 0.000 2.440 215 G HA2 -0.188 3.762 3.960 -0.016 0.000 0.218 215 G HA3 -0.188 3.762 3.960 -0.016 0.000 0.218 215 G C 1.564 176.482 174.900 0.029 0.000 1.154 215 G CA 1.150 46.272 45.100 0.037 0.000 0.767 215 G HN 0.438 nan 8.290 nan 0.000 0.552 216 L N -0.456 120.769 121.223 0.003 0.000 2.056 216 L HA 0.027 4.357 4.340 -0.016 0.000 0.207 216 L C 3.156 180.077 176.870 0.084 0.000 1.078 216 L CA 0.879 55.723 54.840 0.007 0.000 0.749 216 L CB -0.313 41.718 42.059 -0.047 0.000 0.901 216 L HN 0.110 nan 8.230 nan 0.000 0.433 217 R N -0.050 120.510 120.500 0.099 0.000 2.083 217 R HA -0.176 4.154 4.340 -0.016 0.000 0.237 217 R C 2.444 178.863 176.300 0.199 0.000 1.137 217 R CA 1.478 57.668 56.100 0.150 0.000 0.951 217 R CB -0.619 29.742 30.300 0.102 0.000 0.851 217 R HN 0.367 nan 8.270 nan 0.000 0.434 218 A N 1.108 124.015 122.820 0.146 0.000 1.908 218 A HA -0.162 4.149 4.320 -0.016 0.000 0.218 218 A C 2.350 180.030 177.584 0.159 0.000 1.181 218 A CA 1.856 53.989 52.037 0.160 0.000 0.627 218 A CB -0.682 18.385 19.000 0.111 0.000 0.818 218 A HN 0.434 nan 8.150 nan 0.000 0.445 219 A N -1.812 121.085 122.820 0.128 0.000 1.929 219 A HA -0.040 4.270 4.320 -0.016 0.000 0.216 219 A C 2.137 179.807 177.584 0.143 0.000 1.176 219 A CA 1.498 53.598 52.037 0.104 0.000 0.628 219 A CB -0.733 18.306 19.000 0.064 0.000 0.816 219 A HN 0.745 nan 8.150 nan 0.000 0.444 220 Y N -0.303 120.048 120.300 0.085 0.000 2.163 220 Y HA -0.251 4.290 4.550 -0.015 0.000 0.288 220 Y C 2.420 178.439 175.900 0.198 0.000 1.136 220 Y CA 2.380 60.553 58.100 0.120 0.000 1.147 220 Y CB -0.446 38.059 38.460 0.076 0.000 0.987 220 Y HN 0.567 nan 8.280 nan 0.000 0.509 221 H N -0.041 119.039 119.070 0.015 0.000 2.421 221 H HA -0.124 4.422 4.556 -0.016 0.000 0.298 221 H C 1.639 176.915 175.328 -0.088 0.000 1.087 221 H CA 2.161 58.170 56.048 -0.065 0.000 1.330 221 H CB -0.360 29.431 29.762 0.048 0.000 1.388 221 H HN 0.357 nan 8.280 nan 0.000 0.526 222 D N -0.381 119.948 120.400 -0.119 0.000 2.117 222 D HA -0.161 4.469 4.640 -0.016 0.000 0.198 222 D C 1.978 178.206 176.300 -0.119 0.000 0.982 222 D CA 1.108 55.022 54.000 -0.144 0.000 0.828 222 D CB -0.607 40.182 40.800 -0.019 0.000 0.967 222 D HN 0.445 nan 8.370 nan 0.000 0.464 223 F N 1.669 121.492 119.950 -0.212 0.000 2.113 223 F HA -0.100 4.418 4.527 -0.016 0.000 0.297 223 F C 2.174 177.824 175.800 -0.250 0.000 1.103 223 F CA 1.606 59.491 58.000 -0.191 0.000 1.248 223 F CB -0.243 38.667 39.000 -0.150 0.000 0.999 223 F HN -0.065 nan 8.300 nan 0.000 0.475 224 A N -0.083 122.458 122.820 -0.465 0.000 1.940 224 A HA -0.202 4.108 4.320 -0.016 0.000 0.219 224 A C 2.161 179.510 177.584 -0.390 0.000 1.176 224 A CA 2.412 54.151 52.037 -0.496 0.000 0.631 224 A CB -1.500 17.243 19.000 -0.429 0.000 0.814 224 A HN 0.497 nan 8.150 nan 0.000 0.446 225 T N 0.467 114.790 114.554 -0.385 0.000 2.737 225 T HA 0.203 4.543 4.350 -0.016 0.000 0.265 225 T C 1.418 175.972 174.700 -0.243 0.000 1.038 225 T CA 0.878 62.793 62.100 -0.308 0.000 1.144 225 T CB -0.624 68.024 68.868 -0.366 0.000 0.866 225 T HN 0.697 nan 8.240 nan 0.000 0.434 229 K N 0.676 121.025 120.400 -0.086 0.000 2.097 229 K HA -0.022 4.288 4.320 -0.016 0.000 0.205 229 K C 2.009 178.584 176.600 -0.043 0.000 1.050 229 K CA 1.368 57.618 56.287 -0.061 0.000 0.938 229 K CB -0.167 32.292 32.500 -0.069 0.000 0.718 229 K HN 0.451 nan 8.250 nan 0.000 0.442 230 R N 0.064 120.536 120.500 -0.046 0.000 2.127 230 R HA -0.119 4.211 4.340 -0.016 0.000 0.238 230 R C 2.386 178.683 176.300 -0.005 0.000 1.134 230 R CA 1.386 57.473 56.100 -0.021 0.000 0.975 230 R CB -0.156 30.137 30.300 -0.011 0.000 0.865 230 R HN 0.174 nan 8.270 nan 0.000 0.447 231 R N 0.400 120.894 120.500 -0.009 0.000 2.276 231 R HA -0.057 4.273 4.340 -0.016 0.000 0.196 231 R C 0.483 176.786 176.300 0.005 0.000 0.961 231 R CA 0.867 56.970 56.100 0.004 0.000 1.024 231 R CB 0.332 30.633 30.300 0.002 0.000 0.940 231 R HN 0.168 nan 8.270 nan 0.000 0.480 232 D N 0.334 120.731 120.400 -0.004 0.000 2.216 232 D HA 0.014 4.644 4.640 -0.016 0.000 0.208 232 D C 1.706 178.007 176.300 0.001 0.000 0.960 232 D CA 0.949 54.949 54.000 -0.001 0.000 0.861 232 D CB -0.159 40.637 40.800 -0.007 0.000 0.985 232 D HN 0.220 nan 8.370 nan 0.000 0.493 233 A N 1.014 123.832 122.820 -0.003 0.000 1.873 233 A HA -0.213 4.098 4.320 -0.016 0.000 0.218 233 A C 2.351 179.938 177.584 0.005 0.000 1.193 233 A CA 2.497 54.533 52.037 -0.002 0.000 0.629 233 A CB -1.117 17.879 19.000 -0.006 0.000 0.826 233 A HN 0.235 nan 8.150 nan 0.000 0.447 234 T N -0.818 113.742 114.554 0.010 0.000 2.777 234 T HA -0.137 4.203 4.350 -0.016 0.000 0.266 234 T C 2.105 176.817 174.700 0.020 0.000 1.040 234 T CA 1.658 63.768 62.100 0.016 0.000 1.141 234 T CB -0.236 68.646 68.868 0.023 0.000 0.868 234 T HN 0.558 nan 8.240 nan 0.000 0.444 235 Q N 0.669 120.482 119.800 0.021 0.000 1.948 235 Q HA 0.048 4.378 4.340 -0.016 0.000 0.205 235 Q C 1.495 177.506 176.000 0.019 0.000 0.992 235 Q CA 1.602 57.420 55.803 0.026 0.000 0.849 235 Q CB -0.890 27.864 28.738 0.027 0.000 0.918 235 Q HN 0.601 nan 8.270 nan 0.000 0.421 236 L N 0.000 121.231 121.223 0.014 0.000 2.949 236 L HA 0.000 4.330 4.340 -0.016 0.000 0.249 236 L CA 0.000 54.846 54.840 0.011 0.000 0.813 236 L CB 0.000 42.063 42.059 0.007 0.000 0.961 236 L HN 0.000 nan 8.230 nan 0.000 0.502