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 2hpw_1_A DATA FIRST_RESID 5 DATA SEQUENCE TEGAKLFEKE IPYITELEGD VEGMKFIIKG EGTGDATTGT IKAKYICTTG DATA SEQUENCE DLPVPWATIL SSLXXXVFCF AKYPRHIADF FKSTQPDGYS QDRIISFDND DATA SEQUENCE GQYDVKAKVT YENGTLYNRV TVKGTGFKSN GNILGMRVLY HSPPHAVYIL DATA SEQUENCE PDRKNGGMKI EYNKAFDVMG GGHQMARHAQ FNKPLGAWEE DYPLYHHLTV DATA SEQUENCE WTSFGKDPDD DETDHLTIVE VIKAVDLETY R 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.698 174.700 -0.003 0.000 1.109 5 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 5 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 6 E N 1.404 121.600 120.200 -0.008 0.000 2.058 6 E HA 0.003 4.351 4.350 -0.003 0.000 0.194 6 E C 2.153 178.744 176.600 -0.015 0.000 0.997 6 E CA 1.841 58.234 56.400 -0.012 0.000 0.801 6 E CB -0.965 28.726 29.700 -0.016 0.000 0.746 6 E HN 0.665 nan 8.360 nan 0.000 0.450 7 G N 1.102 109.899 108.800 -0.005 0.000 2.440 7 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.218 7 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.218 7 G C 1.729 176.704 174.900 0.124 0.000 1.154 7 G CA 1.445 46.557 45.100 0.022 0.000 0.767 7 G HN 0.401 nan 8.290 nan 0.000 0.552 8 A N 0.777 123.650 122.820 0.088 0.000 2.019 8 A HA 0.017 4.335 4.320 -0.003 0.000 0.219 8 A C 2.262 179.956 177.584 0.184 0.000 1.164 8 A CA 1.789 53.913 52.037 0.144 0.000 0.644 8 A CB -0.303 18.720 19.000 0.038 0.000 0.805 8 A HN 0.410 nan 8.150 nan 0.000 0.449 9 K N -0.174 120.275 120.400 0.082 0.000 2.211 9 K HA -0.047 4.271 4.320 -0.003 0.000 0.204 9 K C 1.455 178.062 176.600 0.012 0.000 1.047 9 K CA 1.126 57.441 56.287 0.046 0.000 0.935 9 K CB -0.388 32.117 32.500 0.008 0.000 0.728 9 K HN 0.505 nan 8.250 nan 0.000 0.452 10 L N -0.384 120.797 121.223 -0.069 0.000 2.362 10 L HA -0.077 4.261 4.340 -0.003 0.000 0.219 10 L C 1.170 177.832 176.870 -0.347 0.000 1.134 10 L CA 0.870 55.508 54.840 -0.336 0.000 0.807 10 L CB -0.129 41.416 42.059 -0.856 0.000 0.927 10 L HN 0.091 nan 8.230 nan 0.000 0.447 11 F N -1.085 118.890 119.950 0.042 0.000 2.661 11 F HA 0.122 4.647 4.527 -0.003 0.000 0.306 11 F C 1.885 177.759 175.800 0.124 0.000 1.094 11 F CA -0.173 57.908 58.000 0.135 0.000 1.254 11 F CB 0.031 39.111 39.000 0.134 0.000 1.040 11 F HN -0.034 nan 8.300 nan 0.000 0.562 12 E N 0.554 120.872 120.200 0.197 0.000 2.409 12 E HA -0.061 4.287 4.350 -0.003 0.000 0.198 12 E C 0.468 177.140 176.600 0.120 0.000 1.024 12 E CA 0.827 57.313 56.400 0.143 0.000 0.861 12 E CB 0.235 29.991 29.700 0.094 0.000 0.788 12 E HN 0.355 nan 8.360 nan 0.000 0.521 13 K N 0.373 120.844 120.400 0.118 0.000 2.395 13 K HA 0.241 4.559 4.320 -0.003 0.000 0.245 13 K C -0.610 176.058 176.600 0.114 0.000 1.017 13 K CA -0.764 55.580 56.287 0.095 0.000 0.852 13 K CB 1.805 34.343 32.500 0.064 0.000 1.311 13 K HN -0.128 nan 8.250 nan 0.000 0.452 14 E N 2.259 122.504 120.200 0.075 0.000 2.415 14 E HA 0.107 4.455 4.350 -0.003 0.000 0.263 14 E C -0.709 175.922 176.600 0.051 0.000 0.995 14 E CA -0.109 56.319 56.400 0.048 0.000 0.915 14 E CB 0.346 30.052 29.700 0.011 0.000 0.951 14 E HN 0.419 nan 8.360 nan 0.000 0.449 15 I N 0.916 121.521 120.570 0.059 0.000 2.934 15 I HA 0.610 4.778 4.170 -0.003 0.000 0.306 15 I C -2.693 173.454 176.117 0.050 0.000 1.110 15 I CA -3.294 58.052 61.300 0.076 0.000 1.019 15 I CB 2.163 40.248 38.000 0.141 0.000 1.227 15 I HN 0.296 nan 8.210 nan 0.000 0.434 16 P HA 0.102 nan 4.420 nan 0.000 0.269 16 P C -1.683 175.679 177.300 0.105 0.000 1.215 16 P CA 0.365 63.467 63.100 0.004 0.000 0.780 16 P CB 0.115 31.777 31.700 -0.063 0.000 0.898 17 Y N 2.892 123.143 120.300 -0.082 0.000 2.331 17 Y HA 0.581 5.129 4.550 -0.003 0.000 0.326 17 Y C -1.684 174.147 175.900 -0.115 0.000 1.020 17 Y CA -1.272 56.827 58.100 -0.003 0.000 1.136 17 Y CB 0.623 39.130 38.460 0.078 0.000 1.157 17 Y HN 0.223 nan 8.280 nan 0.000 0.444 18 I N 5.823 126.224 120.570 -0.283 0.000 2.474 18 I HA 0.489 4.657 4.170 -0.003 0.000 0.294 18 I C -0.523 175.483 176.117 -0.185 0.000 1.005 18 I CA -0.625 60.444 61.300 -0.384 0.000 1.113 18 I CB 2.388 40.110 38.000 -0.464 0.000 1.289 18 I HN 0.602 nan 8.210 nan 0.000 0.436 19 T N 4.818 119.289 114.554 -0.137 0.000 2.841 19 T HA 0.449 4.797 4.350 -0.003 0.000 0.283 19 T C -0.782 173.989 174.700 0.118 0.000 1.000 19 T CA -0.741 61.411 62.100 0.086 0.000 0.977 19 T CB 1.551 70.542 68.868 0.204 0.000 0.979 19 T HN 0.467 nan 8.240 nan 0.000 0.446 20 E N 2.093 122.377 120.200 0.140 0.000 2.244 20 E HA 0.516 4.864 4.350 -0.003 0.000 0.260 20 E C -1.336 175.315 176.600 0.084 0.000 0.884 20 E CA -0.563 55.902 56.400 0.109 0.000 0.777 20 E CB 2.293 32.053 29.700 0.099 0.000 1.197 20 E HN 0.382 nan 8.360 nan 0.000 0.416 21 L N 1.698 122.962 121.223 0.069 0.000 2.362 21 L HA 0.440 4.778 4.340 -0.003 0.000 0.275 21 L C -1.098 175.733 176.870 -0.064 0.000 0.998 21 L CA -0.462 54.388 54.840 0.016 0.000 0.820 21 L CB 1.649 43.735 42.059 0.046 0.000 1.270 21 L HN 0.276 nan 8.230 nan 0.000 0.415 22 E N 2.931 123.050 120.200 -0.136 0.000 2.129 22 E HA 0.678 5.027 4.350 -0.003 0.000 0.268 22 E C -0.105 176.237 176.600 -0.430 0.000 0.900 22 E CA -0.471 55.785 56.400 -0.241 0.000 0.755 22 E CB 1.838 31.446 29.700 -0.154 0.000 1.117 22 E HN 0.892 nan 8.360 nan 0.000 0.410 23 G N 0.895 109.173 108.800 -0.869 0.000 2.481 23 G HA2 0.561 4.519 3.960 -0.003 0.000 0.315 23 G HA3 0.561 4.519 3.960 -0.003 0.000 0.315 23 G C -1.230 173.062 174.900 -1.013 0.000 1.231 23 G CA -0.597 43.735 45.100 -1.279 0.000 0.968 23 G HN 0.451 nan 8.290 nan 0.000 0.482 24 D N 0.694 120.780 120.400 -0.524 0.000 2.375 24 D HA 0.323 4.961 4.640 -0.003 0.000 0.241 24 D C -1.220 175.060 176.300 -0.034 0.000 1.361 24 D CA -0.269 53.609 54.000 -0.202 0.000 0.995 24 D CB 1.689 42.408 40.800 -0.136 0.000 1.312 24 D HN 0.171 nan 8.370 nan 0.000 0.576 25 V N 4.530 124.499 119.914 0.092 0.000 2.350 25 V HA 0.308 4.427 4.120 -0.003 0.000 0.285 25 V C 0.282 176.423 176.094 0.078 0.000 1.014 25 V CA -0.606 61.757 62.300 0.105 0.000 0.831 25 V CB 1.427 33.279 31.823 0.049 0.000 1.000 25 V HN 0.564 nan 8.190 nan 0.000 0.433 26 E N 3.911 124.183 120.200 0.120 0.000 2.440 26 E HA -0.286 4.062 4.350 -0.003 0.000 0.246 26 E C 1.314 177.945 176.600 0.051 0.000 1.165 26 E CA 1.194 57.652 56.400 0.095 0.000 0.726 26 E CB -1.457 28.295 29.700 0.087 0.000 1.271 26 E HN 1.575 nan 8.360 nan 0.000 0.397 27 G N -0.873 107.952 108.800 0.042 0.000 2.199 27 G HA2 -0.353 3.605 3.960 -0.003 0.000 0.254 27 G HA3 -0.353 3.605 3.960 -0.003 0.000 0.254 27 G C 0.362 175.275 174.900 0.021 0.000 0.982 27 G CA 0.384 45.497 45.100 0.022 0.000 0.632 27 G HN 0.275 nan 8.290 nan 0.000 0.529 28 M N 1.481 121.104 119.600 0.039 0.000 2.108 28 M HA 0.353 4.831 4.480 -0.003 0.000 0.347 28 M C 0.307 176.681 176.300 0.123 0.000 1.326 28 M CA 0.291 55.628 55.300 0.061 0.000 1.126 28 M CB 0.828 33.452 32.600 0.040 0.000 1.606 28 M HN 0.041 nan 8.290 nan 0.000 0.462 29 K N 4.187 124.630 120.400 0.071 0.000 2.143 29 K HA 0.708 5.026 4.320 -0.003 0.000 0.272 29 K C -0.953 175.713 176.600 0.110 0.000 1.001 29 K CA -0.314 55.971 56.287 -0.004 0.000 0.915 29 K CB 1.174 33.644 32.500 -0.049 0.000 1.047 29 K HN 0.536 nan 8.250 nan 0.000 0.458 30 F N -0.278 119.617 119.950 -0.092 0.000 2.645 30 F HA 0.626 5.150 4.527 -0.004 0.000 0.310 30 F C -1.114 174.641 175.800 -0.074 0.000 1.102 30 F CA -1.341 56.602 58.000 -0.094 0.000 0.952 30 F CB 0.969 39.881 39.000 -0.147 0.000 1.326 30 F HN 0.200 nan 8.300 nan 0.000 0.456 31 I N 3.064 123.705 120.570 0.117 0.000 2.545 31 I HA 0.517 4.685 4.170 -0.003 0.000 0.292 31 I C -0.949 175.263 176.117 0.159 0.000 1.040 31 I CA -0.782 60.553 61.300 0.059 0.000 1.068 31 I CB 2.251 40.269 38.000 0.030 0.000 1.251 31 I HN 0.546 nan 8.210 nan 0.000 0.424 32 I N 5.883 126.550 120.570 0.161 0.000 2.465 32 I HA 0.408 4.576 4.170 -0.003 0.000 0.291 32 I C -0.593 175.638 176.117 0.190 0.000 1.014 32 I CA -0.920 60.514 61.300 0.224 0.000 1.093 32 I CB 1.632 39.794 38.000 0.270 0.000 1.267 32 I HN 0.317 nan 8.210 nan 0.000 0.431 33 K N 4.525 125.039 120.400 0.191 0.000 2.323 33 K HA 0.612 4.930 4.320 -0.003 0.000 0.259 33 K C -0.278 176.397 176.600 0.124 0.000 0.947 33 K CA -0.470 55.895 56.287 0.130 0.000 0.819 33 K CB 2.214 34.758 32.500 0.074 0.000 1.109 33 K HN 0.829 nan 8.250 nan 0.000 0.429 34 G N 1.321 110.161 108.800 0.066 0.000 2.416 34 G HA2 0.474 4.433 3.960 -0.003 0.000 0.329 34 G HA3 0.474 4.433 3.960 -0.003 0.000 0.329 34 G C -1.141 173.554 174.900 -0.342 0.000 1.173 34 G CA -0.319 44.674 45.100 -0.178 0.000 0.929 34 G HN 0.499 nan 8.290 nan 0.000 0.475 35 E N 0.828 120.771 120.200 -0.429 0.000 2.246 35 E HA 0.643 4.991 4.350 -0.003 0.000 0.266 35 E C -0.074 176.292 176.600 -0.390 0.000 0.880 35 E CA -0.651 55.535 56.400 -0.356 0.000 0.762 35 E CB 1.869 31.440 29.700 -0.216 0.000 1.180 35 E HN 0.816 nan 8.360 nan 0.000 0.416 36 G N 1.597 110.198 108.800 -0.333 0.000 2.510 36 G HA2 0.458 4.416 3.960 -0.003 0.000 0.277 36 G HA3 0.458 4.416 3.960 -0.003 0.000 0.277 36 G C -0.995 173.870 174.900 -0.057 0.000 1.223 36 G CA -0.038 44.946 45.100 -0.194 0.000 0.887 36 G HN 0.574 nan 8.290 nan 0.000 0.485 37 T N -2.736 111.823 114.554 0.007 0.000 2.896 37 T HA 0.765 5.113 4.350 -0.003 0.000 0.297 37 T C -0.254 174.279 174.700 -0.277 0.000 1.108 37 T CA -0.039 62.021 62.100 -0.066 0.000 1.004 37 T CB 2.005 70.825 68.868 -0.081 0.000 1.159 37 T HN 1.797 nan 8.240 nan 0.000 0.499 38 G N 0.095 108.464 108.800 -0.719 0.000 2.617 38 G HA2 0.552 4.510 3.960 -0.003 0.000 0.306 38 G HA3 0.552 4.510 3.960 -0.003 0.000 0.306 38 G C -1.787 172.704 174.900 -0.683 0.000 1.360 38 G CA -0.670 43.509 45.100 -1.535 0.000 0.983 38 G HN 0.787 nan 8.290 nan 0.000 0.496 39 D N 1.662 121.901 120.400 -0.269 0.000 2.432 39 D HA 0.482 5.120 4.640 -0.003 0.000 0.265 39 D C 1.216 177.611 176.300 0.158 0.000 1.160 39 D CA -0.050 53.961 54.000 0.020 0.000 0.911 39 D CB 1.171 41.975 40.800 0.007 0.000 1.052 39 D HN 0.377 nan 8.370 nan 0.000 0.508 40 A N 2.229 125.250 122.820 0.335 0.000 2.070 40 A HA -0.145 4.173 4.320 -0.003 0.000 0.220 40 A C 2.115 179.821 177.584 0.203 0.000 1.159 40 A CA 1.952 54.179 52.037 0.317 0.000 0.656 40 A CB -0.790 18.429 19.000 0.364 0.000 0.800 40 A HN 0.611 nan 8.150 nan 0.000 0.453 41 T N -2.167 112.490 114.554 0.171 0.000 2.720 41 T HA -0.182 4.166 4.350 -0.003 0.000 0.268 41 T C 1.696 176.451 174.700 0.092 0.000 1.037 41 T CA 2.251 64.423 62.100 0.119 0.000 1.144 41 T CB -1.017 67.909 68.868 0.097 0.000 0.864 41 T HN 0.649 nan 8.240 nan 0.000 0.444 42 T N -2.845 111.760 114.554 0.085 0.000 3.001 42 T HA 0.508 4.856 4.350 -0.003 0.000 0.251 42 T C 1.770 176.512 174.700 0.071 0.000 1.040 42 T CA 0.539 62.676 62.100 0.062 0.000 0.985 42 T CB -0.083 68.812 68.868 0.045 0.000 1.011 42 T HN 1.061 nan 8.240 nan 0.000 0.509 43 G N 1.339 110.201 108.800 0.103 0.000 2.143 43 G HA2 -0.219 3.739 3.960 -0.003 0.000 0.248 43 G HA3 -0.219 3.739 3.960 -0.003 0.000 0.248 43 G C 0.037 175.008 174.900 0.118 0.000 0.991 43 G CA 0.169 45.342 45.100 0.122 0.000 0.689 43 G HN 0.706 nan 8.290 nan 0.000 0.522 44 T N 0.881 115.485 114.554 0.083 0.000 2.744 44 T HA 0.634 4.982 4.350 -0.003 0.000 0.291 44 T C 0.418 175.118 174.700 0.000 0.000 0.957 44 T CA -0.105 62.036 62.100 0.070 0.000 1.002 44 T CB 1.537 70.440 68.868 0.058 0.000 0.919 44 T HN 0.319 nan 8.240 nan 0.000 0.468 45 I N 3.536 124.131 120.570 0.041 0.000 2.404 45 I HA 0.440 4.608 4.170 -0.003 0.000 0.293 45 I C 0.110 176.272 176.117 0.075 0.000 0.992 45 I CA -0.720 60.576 61.300 -0.007 0.000 1.149 45 I CB 1.474 39.513 38.000 0.065 0.000 1.315 45 I HN 0.323 nan 8.210 nan 0.000 0.446 46 K N 5.377 125.809 120.400 0.053 0.000 2.471 46 K HA 0.884 5.202 4.320 -0.003 0.000 0.252 46 K C -1.297 175.308 176.600 0.008 0.000 0.938 46 K CA -0.653 55.661 56.287 0.045 0.000 0.796 46 K CB 2.638 35.146 32.500 0.012 0.000 1.161 46 K HN 0.693 nan 8.250 nan 0.000 0.425 47 A N 2.362 125.139 122.820 -0.072 0.000 2.612 47 A HA 0.549 4.867 4.320 -0.003 0.000 0.293 47 A C -1.764 175.562 177.584 -0.430 0.000 1.075 47 A CA -0.797 51.043 52.037 -0.327 0.000 0.680 47 A CB 1.716 20.380 19.000 -0.560 0.000 1.279 47 A HN 0.609 nan 8.150 nan 0.000 0.411 48 K N 1.193 121.283 120.400 -0.516 0.000 2.323 48 K HA 0.646 4.964 4.320 -0.003 0.000 0.259 48 K C -1.979 174.311 176.600 -0.517 0.000 0.947 48 K CA -0.352 55.692 56.287 -0.405 0.000 0.819 48 K CB 0.944 33.298 32.500 -0.242 0.000 1.109 48 K HN 0.633 nan 8.250 nan 0.000 0.429 49 Y N 4.069 124.303 120.300 -0.110 0.000 2.335 49 Y HA 0.442 4.990 4.550 -0.002 0.000 0.338 49 Y C -0.029 175.898 175.900 0.045 0.000 0.977 49 Y CA -0.832 57.255 58.100 -0.020 0.000 1.114 49 Y CB 1.391 39.887 38.460 0.060 0.000 1.182 49 Y HN 0.317 nan 8.280 nan 0.000 0.463 50 I N 2.813 123.546 120.570 0.271 0.000 2.433 50 I HA 0.238 4.406 4.170 -0.003 0.000 0.292 50 I C -0.580 175.755 176.117 0.364 0.000 1.001 50 I CA -0.790 60.678 61.300 0.281 0.000 1.119 50 I CB 1.522 39.599 38.000 0.129 0.000 1.289 50 I HN 0.644 nan 8.210 nan 0.000 0.438 51 C N 5.822 125.388 119.300 0.443 0.000 2.492 51 C HA 0.134 4.592 4.460 -0.003 0.000 0.362 51 C C 1.879 176.978 174.990 0.182 0.000 1.207 51 C CA -0.173 59.015 59.018 0.283 0.000 1.626 51 C CB -1.104 26.747 27.740 0.186 0.000 2.239 51 C HN 0.970 nan 8.230 nan 0.000 0.547 52 T N 0.769 115.411 114.554 0.147 0.000 3.085 52 T HA -0.102 4.247 4.350 -0.003 0.000 0.263 52 T C 1.343 176.089 174.700 0.076 0.000 1.127 52 T CA 1.462 63.621 62.100 0.098 0.000 1.103 52 T CB -0.394 68.521 68.868 0.078 0.000 0.921 52 T HN 0.815 nan 8.240 nan 0.000 0.510 53 T N -2.010 112.593 114.554 0.083 0.000 3.100 53 T HA 0.575 4.923 4.350 -0.003 0.000 0.253 53 T C 1.303 176.033 174.700 0.050 0.000 1.118 53 T CA 0.178 62.316 62.100 0.063 0.000 1.058 53 T CB 0.003 68.916 68.868 0.075 0.000 0.953 53 T HN 0.861 nan 8.240 nan 0.000 0.515 54 G N 1.233 110.067 108.800 0.056 0.000 2.217 54 G HA2 0.031 3.990 3.960 -0.003 0.000 0.173 54 G HA3 0.031 3.990 3.960 -0.003 0.000 0.173 54 G C -2.031 172.889 174.900 0.033 0.000 1.324 54 G CA -0.570 44.554 45.100 0.040 0.000 1.225 54 G HN 0.299 nan 8.290 nan 0.000 0.494 55 D N 0.865 121.263 120.400 -0.004 0.000 2.382 55 D HA 0.405 5.043 4.640 -0.003 0.000 0.245 55 D C 0.304 176.515 176.300 -0.148 0.000 1.120 55 D CA -0.122 53.854 54.000 -0.040 0.000 0.890 55 D CB 1.912 42.679 40.800 -0.055 0.000 1.201 55 D HN 0.401 nan 8.370 nan 0.000 0.433 56 L N 4.574 125.639 121.223 -0.263 0.000 2.410 56 L HA 0.155 4.494 4.340 -0.003 0.000 0.273 56 L C -1.511 175.029 176.870 -0.550 0.000 1.144 56 L CA -0.878 53.602 54.840 -0.600 0.000 0.863 56 L CB 0.692 42.100 42.059 -1.086 0.000 1.140 56 L HN 0.227 nan 8.230 nan 0.000 0.463 57 P HA 0.053 nan 4.420 nan 0.000 0.257 57 P C -0.556 176.472 177.300 -0.453 0.000 1.281 57 P CA 0.319 63.169 63.100 -0.417 0.000 0.826 57 P CB 0.085 31.610 31.700 -0.292 0.000 1.237 58 V N -4.970 114.579 119.914 -0.608 0.000 3.102 58 V HA 0.713 4.831 4.120 -0.003 0.000 0.312 58 V C -3.191 172.620 176.094 -0.472 0.000 1.135 58 V CA -3.355 58.646 62.300 -0.498 0.000 1.022 58 V CB 1.413 32.952 31.823 -0.472 0.000 1.056 58 V HN -0.348 nan 8.190 nan 0.000 0.436 59 P HA 0.199 nan 4.420 nan 0.000 0.271 59 P C -0.139 177.055 177.300 -0.178 0.000 1.216 59 P CA 0.220 63.190 63.100 -0.217 0.000 0.771 59 P CB 0.382 31.973 31.700 -0.182 0.000 0.864 60 W N 2.883 124.176 121.300 -0.012 0.000 2.321 60 W HA -0.241 4.418 4.660 -0.002 0.000 0.306 60 W C 2.441 178.987 176.519 0.046 0.000 1.217 60 W CA 1.731 59.085 57.345 0.015 0.000 1.257 60 W CB -0.990 28.546 29.460 0.125 0.000 1.145 60 W HN 0.394 nan 8.180 nan 0.000 0.509 61 A N -0.113 122.895 122.820 0.314 0.000 1.940 61 A HA -0.254 4.065 4.320 -0.003 0.000 0.219 61 A C 1.914 179.452 177.584 -0.076 0.000 1.176 61 A CA 2.489 54.647 52.037 0.202 0.000 0.631 61 A CB -1.518 17.401 19.000 -0.135 0.000 0.814 61 A HN 0.356 nan 8.150 nan 0.000 0.446 62 T N -3.197 111.226 114.554 -0.218 0.000 3.035 62 T HA 0.051 4.399 4.350 -0.003 0.000 0.268 62 T C 1.404 176.342 174.700 0.397 0.000 1.109 62 T CA 1.337 63.421 62.100 -0.026 0.000 1.119 62 T CB -0.154 68.640 68.868 -0.122 0.000 0.900 62 T HN 0.186 nan 8.240 nan 0.000 0.503 63 I N 0.078 120.793 120.570 0.242 0.000 3.968 63 I HA 0.360 4.528 4.170 -0.003 0.000 0.328 63 I C 1.603 177.844 176.117 0.206 0.000 1.290 63 I CA -0.268 61.160 61.300 0.213 0.000 1.163 63 I CB -0.055 37.938 38.000 -0.012 0.000 1.024 63 I HN 0.168 nan 8.210 nan 0.000 0.413 64 L N 0.651 122.031 121.223 0.263 0.000 2.013 64 L HA -0.230 4.108 4.340 -0.003 0.000 0.212 64 L C 2.679 179.685 176.870 0.227 0.000 1.073 64 L CA 2.577 57.547 54.840 0.215 0.000 0.753 64 L CB -0.956 41.328 42.059 0.375 0.000 0.890 64 L HN 0.446 nan 8.230 nan 0.000 0.432 65 S N -2.361 113.546 115.700 0.346 0.000 2.447 65 S HA -0.107 4.361 4.470 -0.003 0.000 0.233 65 S C 1.931 176.675 174.600 0.239 0.000 1.006 65 S CA 1.076 59.469 58.200 0.321 0.000 0.957 65 S CB -0.625 62.858 63.200 0.472 0.000 0.773 65 S HN 0.508 nan 8.310 nan 0.000 0.507 66 S N 1.644 117.485 115.700 0.235 0.000 2.371 66 S HA 0.243 4.711 4.470 -0.003 0.000 0.224 66 S C 0.973 175.640 174.600 0.112 0.000 1.029 66 S CA 0.410 58.708 58.200 0.163 0.000 0.978 66 S CB -0.487 62.800 63.200 0.145 0.000 0.833 66 S HN 0.447 nan 8.310 nan 0.000 0.466 72 F N 1.123 120.935 119.950 -0.230 0.000 2.494 72 F HA -0.017 4.508 4.527 -0.003 0.000 0.298 72 F C 2.630 178.162 175.800 -0.446 0.000 1.106 72 F CA 0.950 58.642 58.000 -0.514 0.000 1.452 72 F CB -0.911 37.334 39.000 -1.258 0.000 1.085 72 F HN 0.789 nan 8.300 nan 0.000 0.569 73 C N -1.790 117.424 119.300 -0.143 0.000 2.419 73 C HA -0.153 4.305 4.460 -0.003 0.000 0.283 73 C C 2.344 177.041 174.990 -0.488 0.000 1.373 73 C CA -0.089 58.720 59.018 -0.349 0.000 1.781 73 C CB -2.133 25.319 27.740 -0.480 0.000 1.886 73 C HN 0.228 nan 8.230 nan 0.000 0.520 74 F N 2.040 121.961 119.950 -0.048 0.000 2.797 74 F HA 0.458 4.983 4.527 -0.003 0.000 0.302 74 F C 1.799 177.636 175.800 0.061 0.000 1.130 74 F CA -0.458 57.554 58.000 0.020 0.000 1.387 74 F CB -0.997 38.018 39.000 0.025 0.000 1.107 74 F HN 0.212 nan 8.300 nan 0.000 0.577 75 A N 0.993 123.943 122.820 0.216 0.000 2.531 75 A HA 0.022 4.340 4.320 -0.003 0.000 0.236 75 A C 0.769 178.489 177.584 0.227 0.000 1.062 75 A CA -0.363 51.788 52.037 0.190 0.000 0.760 75 A CB -0.050 19.053 19.000 0.172 0.000 0.995 75 A HN 0.279 nan 8.150 nan 0.000 0.501 76 K N 2.157 122.630 120.400 0.121 0.000 2.336 76 K HA 0.215 4.533 4.320 -0.003 0.000 0.290 76 K C -1.554 175.066 176.600 0.033 0.000 1.067 76 K CA 0.275 56.621 56.287 0.098 0.000 0.962 76 K CB -0.061 32.467 32.500 0.046 0.000 1.008 76 K HN 0.612 nan 8.250 nan 0.000 0.467 77 Y N 5.016 125.312 120.300 -0.007 0.000 2.360 77 Y HA 0.304 4.852 4.550 -0.003 0.000 0.337 77 Y C -1.609 174.253 175.900 -0.062 0.000 1.039 77 Y CA -2.025 56.042 58.100 -0.054 0.000 1.109 77 Y CB 1.148 39.571 38.460 -0.061 0.000 1.201 77 Y HN 0.635 nan 8.280 nan 0.000 0.458 78 P HA 0.176 nan 4.420 nan 0.000 0.276 78 P C 0.091 177.391 177.300 -0.000 0.000 1.252 78 P CA -0.558 62.542 63.100 -0.001 0.000 0.802 78 P CB 1.087 32.762 31.700 -0.042 0.000 1.035 79 R N 1.402 121.943 120.500 0.068 0.000 2.193 79 R HA -0.153 4.185 4.340 -0.003 0.000 0.229 79 R C 1.738 178.066 176.300 0.047 0.000 1.110 79 R CA 1.429 57.565 56.100 0.061 0.000 0.988 79 R CB -0.976 29.370 30.300 0.076 0.000 0.871 79 R HN 0.612 nan 8.270 nan 0.000 0.458 80 H N 0.405 119.480 119.070 0.009 0.000 2.551 80 H HA 0.252 4.806 4.556 -0.003 0.000 0.266 80 H C 0.339 175.659 175.328 -0.014 0.000 0.964 80 H CA -0.182 55.862 56.048 -0.007 0.000 1.180 80 H CB 0.047 29.796 29.762 -0.021 0.000 1.408 80 H HN 0.170 nan 8.280 nan 0.000 0.563 81 I N 2.289 122.593 120.570 -0.443 0.000 2.321 81 I HA 0.336 4.504 4.170 -0.003 0.000 0.291 81 I C 0.400 176.462 176.117 -0.092 0.000 0.998 81 I CA -0.963 60.163 61.300 -0.290 0.000 1.227 81 I CB 1.553 39.290 38.000 -0.438 0.000 1.368 81 I HN 0.126 nan 8.210 nan 0.000 0.466 82 A N 4.810 127.593 122.820 -0.062 0.000 2.546 82 A HA 0.021 4.339 4.320 -0.003 0.000 0.243 82 A C -0.046 177.465 177.584 -0.122 0.000 1.063 82 A CA 0.134 52.145 52.037 -0.043 0.000 0.757 82 A CB -0.035 18.984 19.000 0.031 0.000 0.991 82 A HN 0.720 nan 8.150 nan 0.000 0.503 83 D N 2.590 122.829 120.400 -0.268 0.000 2.477 83 D HA 0.216 4.854 4.640 -0.003 0.000 0.239 83 D C 0.508 176.544 176.300 -0.440 0.000 1.102 83 D CA -0.544 53.064 54.000 -0.654 0.000 0.901 83 D CB -0.005 40.329 40.800 -0.776 0.000 1.026 83 D HN 0.411 nan 8.370 nan 0.000 0.515 84 F N 3.172 122.736 119.950 -0.643 0.000 2.171 84 F HA -0.152 4.373 4.527 -0.003 0.000 0.300 84 F C 1.158 176.446 175.800 -0.854 0.000 1.090 84 F CA 1.488 59.007 58.000 -0.801 0.000 1.293 84 F CB -0.065 38.262 39.000 -1.122 0.000 1.013 84 F HN 0.261 nan 8.300 nan 0.000 0.486 85 F N 0.493 120.208 119.950 -0.392 0.000 2.325 85 F HA -0.024 4.501 4.527 -0.004 0.000 0.299 85 F C 2.172 177.761 175.800 -0.351 0.000 1.090 85 F CA 1.112 58.827 58.000 -0.475 0.000 1.392 85 F CB -0.705 38.112 39.000 -0.305 0.000 1.053 85 F HN -0.119 nan 8.300 nan 0.000 0.521 86 K N -0.692 119.529 120.400 -0.298 0.000 2.202 86 K HA 0.011 4.329 4.320 -0.003 0.000 0.201 86 K C 2.314 178.819 176.600 -0.159 0.000 1.051 86 K CA 0.857 56.968 56.287 -0.292 0.000 0.977 86 K CB -0.210 32.070 32.500 -0.366 0.000 0.792 86 K HN 0.063 nan 8.250 nan 0.000 0.469 87 S N 1.163 116.724 115.700 -0.231 0.000 2.399 87 S HA -0.126 4.342 4.470 -0.003 0.000 0.231 87 S C 1.876 176.413 174.600 -0.105 0.000 1.022 87 S CA 2.018 60.153 58.200 -0.109 0.000 0.983 87 S CB -0.334 62.870 63.200 0.007 0.000 0.803 87 S HN 0.471 nan 8.310 nan 0.000 0.480 88 T N -0.825 113.512 114.554 -0.362 0.000 3.113 88 T HA 0.184 4.532 4.350 -0.003 0.000 0.256 88 T C 0.647 175.294 174.700 -0.088 0.000 1.131 88 T CA -0.086 61.805 62.100 -0.348 0.000 1.074 88 T CB -0.096 68.329 68.868 -0.739 0.000 0.944 88 T HN 0.243 nan 8.240 nan 0.000 0.516 89 Q N 1.787 121.580 119.800 -0.011 0.000 2.260 89 Q HA 0.274 4.613 4.340 -0.003 0.000 0.238 89 Q C -1.800 174.207 176.000 0.011 0.000 0.948 89 Q CA -2.301 53.542 55.803 0.066 0.000 0.895 89 Q CB 1.242 30.104 28.738 0.207 0.000 1.218 89 Q HN 0.155 nan 8.270 nan 0.000 0.470 90 P HA -0.017 nan 4.420 nan 0.000 0.245 90 P C -0.068 177.298 177.300 0.111 0.000 1.206 90 P CA 0.468 63.613 63.100 0.076 0.000 0.781 90 P CB 0.549 32.303 31.700 0.090 0.000 0.994 91 D N 0.617 121.054 120.400 0.062 0.000 2.117 91 D HA 0.026 4.665 4.640 -0.003 0.000 0.197 91 D C 1.512 177.835 176.300 0.038 0.000 0.987 91 D CA 1.911 55.941 54.000 0.050 0.000 0.829 91 D CB -0.402 40.421 40.800 0.038 0.000 0.961 91 D HN 0.283 nan 8.370 nan 0.000 0.460 92 G N -0.495 108.321 108.800 0.027 0.000 2.434 92 G HA2 0.065 4.023 3.960 -0.003 0.000 0.671 92 G HA3 0.065 4.023 3.960 -0.003 0.000 0.671 92 G C -1.312 173.593 174.900 0.008 0.000 1.280 92 G CA -0.475 44.614 45.100 -0.019 0.000 0.975 92 G HN 0.248 nan 8.290 nan 0.000 0.510 93 Y N -1.753 118.541 120.300 -0.011 0.000 2.553 93 Y HA 0.863 5.411 4.550 -0.004 0.000 0.347 93 Y C 0.172 176.117 175.900 0.076 0.000 1.019 93 Y CA -0.839 57.266 58.100 0.009 0.000 1.032 93 Y CB 1.526 40.006 38.460 0.034 0.000 1.284 93 Y HN 1.112 nan 8.280 nan 0.000 0.466 94 S N 1.655 117.516 115.700 0.268 0.000 2.565 94 S HA 0.310 4.778 4.470 -0.003 0.000 0.274 94 S C -0.752 174.047 174.600 0.332 0.000 1.309 94 S CA -0.450 57.879 58.200 0.216 0.000 1.043 94 S CB 0.718 64.027 63.200 0.183 0.000 0.939 94 S HN 0.794 nan 8.310 nan 0.000 0.504 95 Q N 3.013 122.969 119.800 0.260 0.000 2.414 95 Q HA 0.339 4.677 4.340 -0.003 0.000 0.256 95 Q C -1.988 174.125 176.000 0.188 0.000 0.974 95 Q CA -0.618 55.344 55.803 0.266 0.000 0.723 95 Q CB 0.776 29.706 28.738 0.320 0.000 1.281 95 Q HN 0.598 nan 8.270 nan 0.000 0.470 96 D N 3.628 124.143 120.400 0.193 0.000 2.350 96 D HA 0.529 5.167 4.640 -0.003 0.000 0.245 96 D C -0.706 175.693 176.300 0.165 0.000 1.036 96 D CA -0.335 53.763 54.000 0.163 0.000 0.848 96 D CB 1.200 42.097 40.800 0.161 0.000 1.307 96 D HN 0.503 nan 8.370 nan 0.000 0.469 97 R N 0.904 121.480 120.500 0.127 0.000 2.643 97 R HA 0.467 4.805 4.340 -0.003 0.000 0.269 97 R C -1.697 174.631 176.300 0.047 0.000 1.037 97 R CA -0.704 55.456 56.100 0.099 0.000 0.894 97 R CB 0.755 31.128 30.300 0.123 0.000 1.238 97 R HN 0.241 nan 8.270 nan 0.000 0.459 98 I N 3.608 124.175 120.570 -0.005 0.000 2.321 98 I HA 0.402 4.570 4.170 -0.003 0.000 0.291 98 I C 0.355 176.358 176.117 -0.190 0.000 0.998 98 I CA -1.036 60.233 61.300 -0.052 0.000 1.227 98 I CB 1.137 39.108 38.000 -0.049 0.000 1.368 98 I HN 0.547 nan 8.210 nan 0.000 0.466 99 I N 5.344 125.761 120.570 -0.255 0.000 2.330 99 I HA 0.205 4.373 4.170 -0.003 0.000 0.286 99 I C 0.197 175.960 176.117 -0.591 0.000 1.025 99 I CA -0.150 60.783 61.300 -0.611 0.000 1.197 99 I CB 0.923 38.476 38.000 -0.745 0.000 1.358 99 I HN 0.448 nan 8.210 nan 0.000 0.467 100 S N 6.332 121.704 115.700 -0.546 0.000 2.438 100 S HA 0.488 4.956 4.470 -0.003 0.000 0.293 100 S C -0.400 173.908 174.600 -0.487 0.000 1.141 100 S CA -0.455 57.508 58.200 -0.396 0.000 1.080 100 S CB 0.308 63.364 63.200 -0.240 0.000 0.978 100 S HN 0.242 nan 8.310 nan 0.000 0.479 101 F N 2.070 121.912 119.950 -0.182 0.000 2.411 101 F HA 0.232 4.756 4.527 -0.005 0.000 0.355 101 F C 0.824 176.575 175.800 -0.081 0.000 1.117 101 F CA -0.998 56.945 58.000 -0.095 0.000 1.139 101 F CB 0.401 39.375 39.000 -0.043 0.000 1.120 101 F HN 0.383 nan 8.300 nan 0.000 0.493 102 D N 2.580 123.034 120.400 0.089 0.000 2.525 102 D HA -0.026 4.612 4.640 -0.003 0.000 0.235 102 D C 0.500 176.838 176.300 0.063 0.000 1.137 102 D CA 0.871 54.898 54.000 0.044 0.000 0.868 102 D CB 0.039 40.863 40.800 0.040 0.000 1.180 102 D HN 0.637 nan 8.370 nan 0.000 0.465 103 N N 0.144 118.858 118.700 0.023 0.000 2.741 103 N HA -0.206 4.532 4.740 -0.003 0.000 0.251 103 N C -0.552 174.966 175.510 0.014 0.000 1.112 103 N CA 0.963 54.024 53.050 0.018 0.000 0.750 103 N CB -0.312 38.194 38.487 0.032 0.000 1.119 103 N HN 0.443 nan 8.380 nan 0.000 0.561 104 D N -2.361 118.037 120.400 -0.004 0.000 3.103 104 D HA 0.549 5.187 4.640 -0.003 0.000 0.337 104 D C 0.435 176.593 176.300 -0.237 0.000 1.356 104 D CA 0.243 54.218 54.000 -0.042 0.000 0.951 104 D CB 0.461 41.310 40.800 0.082 0.000 1.438 104 D HN 0.016 nan 8.370 nan 0.000 0.562 105 G N -0.937 107.447 108.800 -0.694 0.000 2.509 105 G HA2 0.544 4.502 3.960 -0.003 0.000 0.269 105 G HA3 0.544 4.502 3.960 -0.003 0.000 0.269 105 G C -0.759 173.634 174.900 -0.845 0.000 1.416 105 G CA -0.126 44.258 45.100 -1.194 0.000 1.052 105 G HN 0.539 nan 8.290 nan 0.000 0.542 106 Q N -1.857 117.539 119.800 -0.673 0.000 2.421 106 Q HA 0.544 4.882 4.340 -0.003 0.000 0.280 106 Q C -2.031 174.155 176.000 0.309 0.000 1.085 106 Q CA -0.990 54.752 55.803 -0.103 0.000 0.807 106 Q CB 2.008 30.689 28.738 -0.097 0.000 1.405 106 Q HN 0.409 nan 8.270 nan 0.000 0.419 107 Y N 0.900 121.385 120.300 0.310 0.000 2.328 107 Y HA 0.323 4.871 4.550 -0.004 0.000 0.337 107 Y C -0.408 175.550 175.900 0.097 0.000 1.008 107 Y CA -1.375 56.883 58.100 0.264 0.000 1.129 107 Y CB 1.388 40.025 38.460 0.295 0.000 1.185 107 Y HN 0.704 nan 8.280 nan 0.000 0.476 108 D N 3.371 123.917 120.400 0.243 0.000 2.359 108 D HA 0.387 5.025 4.640 -0.003 0.000 0.230 108 D C -1.190 175.173 176.300 0.105 0.000 1.118 108 D CA -0.121 53.955 54.000 0.127 0.000 0.844 108 D CB 0.883 41.734 40.800 0.087 0.000 1.059 108 D HN 0.227 nan 8.370 nan 0.000 0.493 109 V N 4.703 124.678 119.914 0.101 0.000 2.495 109 V HA 0.452 4.570 4.120 -0.003 0.000 0.298 109 V C 0.112 176.254 176.094 0.080 0.000 1.031 109 V CA -0.756 61.596 62.300 0.088 0.000 0.871 109 V CB 1.839 33.734 31.823 0.120 0.000 0.988 109 V HN 0.360 nan 8.190 nan 0.000 0.432 110 K N 3.178 123.615 120.400 0.061 0.000 2.471 110 K HA 0.866 5.184 4.320 -0.003 0.000 0.252 110 K C -0.828 175.808 176.600 0.061 0.000 0.938 110 K CA -0.450 55.877 56.287 0.067 0.000 0.796 110 K CB 2.616 35.147 32.500 0.052 0.000 1.161 110 K HN 0.832 nan 8.250 nan 0.000 0.425 111 A N 2.570 125.436 122.820 0.076 0.000 2.498 111 A HA 0.639 4.957 4.320 -0.003 0.000 0.298 111 A C -1.551 176.064 177.584 0.051 0.000 1.075 111 A CA -0.976 51.099 52.037 0.062 0.000 0.714 111 A CB 1.301 20.344 19.000 0.071 0.000 1.299 111 A HN 0.746 nan 8.150 nan 0.000 0.407 112 K N 0.438 120.850 120.400 0.019 0.000 2.345 112 K HA 0.747 5.065 4.320 -0.003 0.000 0.255 112 K C -1.562 174.986 176.600 -0.086 0.000 0.934 112 K CA -0.697 55.573 56.287 -0.027 0.000 0.801 112 K CB 2.199 34.695 32.500 -0.007 0.000 1.137 112 K HN 0.249 nan 8.250 nan 0.000 0.424 113 V N 2.687 122.434 119.914 -0.277 0.000 2.376 113 V HA 0.421 4.540 4.120 -0.003 0.000 0.287 113 V C -0.672 175.244 176.094 -0.297 0.000 1.015 113 V CA -0.459 61.627 62.300 -0.357 0.000 0.834 113 V CB 1.249 32.611 31.823 -0.768 0.000 1.001 113 V HN 1.051 nan 8.190 nan 0.000 0.428 114 T N 1.469 116.006 114.554 -0.028 0.000 2.912 114 T HA 0.597 4.945 4.350 -0.003 0.000 0.299 114 T C -1.117 173.716 174.700 0.222 0.000 1.052 114 T CA -0.696 61.447 62.100 0.072 0.000 0.996 114 T CB 1.704 70.603 68.868 0.051 0.000 1.070 114 T HN 0.410 nan 8.240 nan 0.000 0.465 115 Y N 1.518 121.876 120.300 0.097 0.000 2.327 115 Y HA 0.523 5.071 4.550 -0.003 0.000 0.336 115 Y C -0.160 175.804 175.900 0.106 0.000 1.035 115 Y CA -0.402 57.762 58.100 0.108 0.000 1.165 115 Y CB 0.877 39.359 38.460 0.037 0.000 1.181 115 Y HN 0.768 nan 8.280 nan 0.000 0.494 116 E N 5.854 125.971 120.200 -0.138 0.000 2.279 116 E HA 0.190 4.538 4.350 -0.003 0.000 0.252 116 E C -0.910 175.573 176.600 -0.195 0.000 0.894 116 E CA -0.745 55.605 56.400 -0.083 0.000 0.785 116 E CB 0.786 30.436 29.700 -0.085 0.000 1.237 116 E HN 0.726 nan 8.360 nan 0.000 0.418 117 N N 2.413 121.011 118.700 -0.170 0.000 2.725 117 N HA -0.252 4.486 4.740 -0.003 0.000 0.251 117 N C 0.677 176.056 175.510 -0.218 0.000 1.031 117 N CA 1.445 54.429 53.050 -0.110 0.000 0.720 117 N CB -1.047 37.417 38.487 -0.038 0.000 0.930 117 N HN 1.062 nan 8.380 nan 0.000 0.543 118 G N -2.654 105.794 108.800 -0.587 0.000 2.194 118 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.236 118 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.236 118 G C 0.114 174.750 174.900 -0.439 0.000 0.987 118 G CA 0.511 45.361 45.100 -0.416 0.000 0.635 118 G HN 0.533 nan 8.290 nan 0.000 0.520 119 T N 0.621 114.887 114.554 -0.480 0.000 2.856 119 T HA 0.632 4.980 4.350 -0.003 0.000 0.283 119 T C -0.457 174.093 174.700 -0.249 0.000 1.008 119 T CA -0.402 61.534 62.100 -0.273 0.000 0.997 119 T CB 2.376 71.105 68.868 -0.231 0.000 0.992 119 T HN 0.588 nan 8.240 nan 0.000 0.454 120 L N 3.796 124.983 121.223 -0.061 0.000 2.264 120 L HA 0.534 4.872 4.340 -0.003 0.000 0.289 120 L C -1.514 175.365 176.870 0.016 0.000 1.044 120 L CA -0.388 54.527 54.840 0.125 0.000 0.807 120 L CB 0.198 42.455 42.059 0.331 0.000 1.192 120 L HN 0.613 nan 8.230 nan 0.000 0.425 121 Y N 3.722 124.105 120.300 0.139 0.000 2.341 121 Y HA 0.401 4.949 4.550 -0.003 0.000 0.337 121 Y C 0.024 175.996 175.900 0.120 0.000 1.014 121 Y CA -0.541 57.636 58.100 0.128 0.000 1.111 121 Y CB 1.456 39.944 38.460 0.046 0.000 1.194 121 Y HN 0.593 nan 8.280 nan 0.000 0.462 122 N N 3.486 122.364 118.700 0.296 0.000 2.479 122 N HA 0.335 5.073 4.740 -0.003 0.000 0.261 122 N C -1.401 174.222 175.510 0.188 0.000 0.979 122 N CA -0.728 52.452 53.050 0.217 0.000 0.930 122 N CB 0.574 39.233 38.487 0.286 0.000 1.172 122 N HN 0.596 nan 8.380 nan 0.000 0.499 123 R N 2.216 122.793 120.500 0.129 0.000 2.343 123 R HA 0.613 4.951 4.340 -0.003 0.000 0.320 123 R C -1.220 175.116 176.300 0.061 0.000 0.956 123 R CA -0.943 55.213 56.100 0.094 0.000 0.836 123 R CB 2.001 32.342 30.300 0.069 0.000 1.151 123 R HN 0.298 nan 8.270 nan 0.000 0.450 124 V N 2.123 122.067 119.914 0.049 0.000 2.888 124 V HA 0.594 4.712 4.120 -0.003 0.000 0.309 124 V C -0.753 175.336 176.094 -0.008 0.000 1.114 124 V CA -0.384 61.936 62.300 0.034 0.000 0.940 124 V CB 2.521 34.378 31.823 0.057 0.000 1.021 124 V HN 0.913 nan 8.190 nan 0.000 0.426 125 T N 3.013 117.556 114.554 -0.019 0.000 2.855 125 T HA 0.827 5.175 4.350 -0.003 0.000 0.281 125 T C -0.875 173.784 174.700 -0.069 0.000 1.007 125 T CA -0.710 61.350 62.100 -0.066 0.000 1.009 125 T CB 1.603 70.439 68.868 -0.054 0.000 0.983 125 T HN 0.800 nan 8.240 nan 0.000 0.455 126 V N 2.411 122.238 119.914 -0.146 0.000 2.531 126 V HA 0.673 4.792 4.120 -0.003 0.000 0.301 126 V C -0.457 175.551 176.094 -0.143 0.000 1.034 126 V CA -0.869 61.346 62.300 -0.142 0.000 0.865 126 V CB 1.787 33.463 31.823 -0.245 0.000 0.995 126 V HN 0.997 nan 8.190 nan 0.000 0.424 127 K N 3.429 123.814 120.400 -0.025 0.000 2.483 127 K HA 0.699 5.017 4.320 -0.003 0.000 0.256 127 K C -0.104 176.595 176.600 0.166 0.000 0.961 127 K CA -0.114 56.189 56.287 0.026 0.000 0.873 127 K CB 1.449 33.967 32.500 0.030 0.000 1.107 127 K HN 0.826 nan 8.250 nan 0.000 0.432 128 G N 2.524 111.463 108.800 0.232 0.000 2.335 128 G HA2 0.527 4.486 3.960 -0.003 0.000 0.316 128 G HA3 0.527 4.486 3.960 -0.003 0.000 0.316 128 G C -0.767 174.417 174.900 0.474 0.000 1.129 128 G CA -0.437 45.007 45.100 0.574 0.000 0.899 128 G HN 0.678 nan 8.290 nan 0.000 0.448 129 T N -1.217 113.572 114.554 0.392 0.000 2.883 129 T HA 0.647 4.996 4.350 -0.003 0.000 0.296 129 T C 0.856 175.536 174.700 -0.033 0.000 1.117 129 T CA 0.179 62.394 62.100 0.191 0.000 1.006 129 T CB 1.703 70.625 68.868 0.090 0.000 1.191 129 T HN 2.077 nan 8.240 nan 0.000 0.508 130 G N 0.241 109.027 108.800 -0.024 0.000 2.148 130 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.254 130 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.254 130 G C -0.148 174.624 174.900 -0.215 0.000 0.981 130 G CA -0.159 44.859 45.100 -0.137 0.000 0.670 130 G HN 0.756 nan 8.290 nan 0.000 0.528 131 F N 1.187 121.147 119.950 0.017 0.000 2.471 131 F HA 0.467 4.993 4.527 -0.001 0.000 0.353 131 F C 1.265 177.056 175.800 -0.015 0.000 1.113 131 F CA 0.115 58.110 58.000 -0.009 0.000 1.262 131 F CB 0.773 39.759 39.000 -0.023 0.000 1.146 131 F HN -0.090 nan 8.300 nan 0.000 0.578 132 K N 1.421 121.916 120.400 0.157 0.000 2.172 132 K HA 0.231 4.550 4.320 -0.003 0.000 0.276 132 K C 0.822 177.466 176.600 0.073 0.000 1.013 132 K CA -0.375 55.960 56.287 0.080 0.000 0.913 132 K CB 1.397 33.923 32.500 0.044 0.000 1.055 132 K HN 0.582 nan 8.250 nan 0.000 0.461 133 S N 1.715 117.442 115.700 0.044 0.000 2.399 133 S HA -0.153 4.315 4.470 -0.003 0.000 0.231 133 S C 1.331 175.937 174.600 0.010 0.000 1.022 133 S CA 1.550 59.763 58.200 0.022 0.000 0.983 133 S CB -0.237 62.971 63.200 0.014 0.000 0.803 133 S HN 0.712 nan 8.310 nan 0.000 0.480 134 N N 1.551 120.259 118.700 0.013 0.000 2.322 134 N HA 0.129 4.867 4.740 -0.003 0.000 0.194 134 N C 0.473 175.988 175.510 0.008 0.000 1.126 134 N CA 0.193 53.247 53.050 0.007 0.000 0.845 134 N CB -0.488 38.004 38.487 0.007 0.000 0.976 134 N HN 0.248 nan 8.380 nan 0.000 0.475 135 G N 0.022 108.832 108.800 0.017 0.000 2.580 135 G HA2 0.106 4.064 3.960 -0.003 0.000 0.278 135 G HA3 0.106 4.064 3.960 -0.003 0.000 0.278 135 G C 0.603 175.495 174.900 -0.014 0.000 1.212 135 G CA -0.611 44.502 45.100 0.020 0.000 0.939 135 G HN 0.117 nan 8.290 nan 0.000 0.513 136 N N -0.373 118.314 118.700 -0.021 0.000 2.459 136 N HA -0.068 4.671 4.740 -0.003 0.000 0.181 136 N C 1.875 177.302 175.510 -0.138 0.000 1.046 136 N CA 0.491 53.506 53.050 -0.059 0.000 0.904 136 N CB 0.125 38.595 38.487 -0.029 0.000 0.964 136 N HN 0.354 nan 8.380 nan 0.000 0.444 137 I N 0.826 121.283 120.570 -0.189 0.000 2.368 137 I HA -0.063 4.105 4.170 -0.003 0.000 0.238 137 I C 2.232 178.161 176.117 -0.313 0.000 1.076 137 I CA 0.541 61.624 61.300 -0.360 0.000 1.397 137 I CB -0.441 37.174 38.000 -0.643 0.000 1.141 137 I HN -0.041 nan 8.210 nan 0.000 0.430 138 L N 0.198 121.273 121.223 -0.247 0.000 2.079 138 L HA -0.140 4.198 4.340 -0.003 0.000 0.210 138 L C 2.363 179.153 176.870 -0.133 0.000 1.081 138 L CA 1.509 56.239 54.840 -0.183 0.000 0.752 138 L CB -1.235 40.767 42.059 -0.096 0.000 0.896 138 L HN 0.422 nan 8.230 nan 0.000 0.433 139 G N -1.184 107.554 108.800 -0.103 0.000 2.679 139 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.212 139 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.212 139 G C 1.002 175.850 174.900 -0.088 0.000 1.137 139 G CA -0.126 44.928 45.100 -0.077 0.000 0.787 139 G HN 0.335 nan 8.290 nan 0.000 0.534 140 M N -0.890 118.636 119.600 -0.123 0.000 2.297 140 M HA -0.165 4.313 4.480 -0.003 0.000 0.200 140 M C 0.772 177.024 176.300 -0.080 0.000 0.414 140 M CA 0.719 55.948 55.300 -0.119 0.000 0.449 140 M CB -2.116 30.419 32.600 -0.108 0.000 1.436 140 M HN 0.415 nan 8.290 nan 0.000 0.912 141 R N -0.993 119.459 120.500 -0.079 0.000 2.437 141 R HA 0.348 4.687 4.340 -0.003 0.000 0.257 141 R C 0.315 176.586 176.300 -0.047 0.000 0.927 141 R CA -0.149 55.922 56.100 -0.049 0.000 1.078 141 R CB 1.030 31.308 30.300 -0.036 0.000 1.161 141 R HN 0.256 nan 8.270 nan 0.000 0.529 142 V N 2.894 122.758 119.914 -0.083 0.000 2.455 142 V HA 0.049 4.167 4.120 -0.003 0.000 0.273 142 V C 0.457 176.510 176.094 -0.068 0.000 1.045 142 V CA -0.379 61.861 62.300 -0.101 0.000 0.976 142 V CB 0.661 32.350 31.823 -0.223 0.000 0.993 142 V HN 0.050 nan 8.190 nan 0.000 0.475 143 L N 4.553 125.733 121.223 -0.072 0.000 2.479 143 L HA 0.087 4.425 4.340 -0.003 0.000 0.270 143 L C 0.223 177.073 176.870 -0.033 0.000 1.236 143 L CA 0.150 54.971 54.840 -0.032 0.000 0.823 143 L CB -0.530 41.512 42.059 -0.029 0.000 1.098 143 L HN 0.659 nan 8.230 nan 0.000 0.500 144 Y N 4.213 124.522 120.300 0.015 0.000 2.735 144 Y HA 0.222 4.770 4.550 -0.004 0.000 0.354 144 Y C -0.018 175.918 175.900 0.061 0.000 1.288 144 Y CA -0.114 58.082 58.100 0.160 0.000 1.836 144 Y CB -1.000 37.596 38.460 0.227 0.000 1.920 144 Y HN 0.562 nan 8.280 nan 0.000 0.438 145 H N -0.776 118.020 119.070 -0.456 0.000 3.024 145 H HA 0.390 4.944 4.556 -0.003 0.000 0.324 145 H C -1.764 173.112 175.328 -0.752 0.000 1.347 145 H CA -1.048 54.371 56.048 -1.048 0.000 1.182 145 H CB 1.330 30.802 29.762 -0.483 0.000 1.889 145 H HN 0.127 nan 8.280 nan 0.000 0.528 146 S N 2.157 117.427 115.700 -0.716 0.000 2.733 146 S HA 0.435 4.903 4.470 -0.003 0.000 0.307 146 S C -2.763 171.747 174.600 -0.151 0.000 1.127 146 S CA -1.073 57.049 58.200 -0.130 0.000 1.097 146 S CB 0.683 63.936 63.200 0.088 0.000 1.003 146 S HN 0.447 nan 8.310 nan 0.000 0.477 147 P HA 0.304 nan 4.420 nan 0.000 0.272 147 P C -2.733 174.199 177.300 -0.612 0.000 1.254 147 P CA -1.136 61.801 63.100 -0.272 0.000 0.795 147 P CB -0.301 31.294 31.700 -0.174 0.000 1.022 148 P HA 0.208 nan 4.420 nan 0.000 0.275 148 P C -0.679 176.315 177.300 -0.510 0.000 1.228 148 P CA 0.534 63.448 63.100 -0.309 0.000 0.786 148 P CB 0.456 32.157 31.700 0.003 0.000 0.927 149 H N -0.065 119.001 119.070 -0.007 0.000 2.946 149 H HA 0.724 5.279 4.556 -0.003 0.000 0.365 149 H C -0.761 174.532 175.328 -0.057 0.000 1.197 149 H CA -0.855 55.166 56.048 -0.046 0.000 1.131 149 H CB 2.100 31.821 29.762 -0.069 0.000 1.849 149 H HN 0.394 nan 8.280 nan 0.000 0.555 150 A N 1.327 124.189 122.820 0.070 0.000 2.355 150 A HA 0.600 4.918 4.320 -0.003 0.000 0.317 150 A C -0.833 176.681 177.584 -0.117 0.000 1.094 150 A CA -0.591 51.438 52.037 -0.014 0.000 0.764 150 A CB 1.067 20.088 19.000 0.035 0.000 1.230 150 A HN 0.296 nan 8.150 nan 0.000 0.448 151 V N 3.136 122.939 119.914 -0.185 0.000 2.448 151 V HA 0.311 4.430 4.120 -0.003 0.000 0.295 151 V C -1.185 174.912 176.094 0.005 0.000 1.025 151 V CA -0.664 61.493 62.300 -0.238 0.000 0.859 151 V CB 1.194 32.673 31.823 -0.572 0.000 0.988 151 V HN 0.731 nan 8.190 nan 0.000 0.431 152 Y N 4.705 124.951 120.300 -0.089 0.000 2.393 152 Y HA 0.436 4.984 4.550 -0.003 0.000 0.338 152 Y C 0.307 176.262 175.900 0.092 0.000 1.029 152 Y CA -1.463 56.686 58.100 0.082 0.000 1.239 152 Y CB 0.737 39.304 38.460 0.179 0.000 1.170 152 Y HN 0.329 nan 8.280 nan 0.000 0.515 153 I N 6.594 127.273 120.570 0.180 0.000 2.359 153 I HA 0.272 4.440 4.170 -0.003 0.000 0.284 153 I C -0.510 175.673 176.117 0.109 0.000 1.018 153 I CA -0.757 60.535 61.300 -0.014 0.000 1.173 153 I CB 0.610 38.334 38.000 -0.460 0.000 1.326 153 I HN 0.410 nan 8.210 nan 0.000 0.462 154 L N 8.415 129.707 121.223 0.116 0.000 2.322 154 L HA 0.510 4.848 4.340 -0.003 0.000 0.281 154 L C -2.197 174.720 176.870 0.078 0.000 1.014 154 L CA -1.732 53.169 54.840 0.102 0.000 0.815 154 L CB 2.150 44.226 42.059 0.028 0.000 1.247 154 L HN 0.304 nan 8.230 nan 0.000 0.421 155 P HA 0.051 nan 4.420 nan 0.000 0.271 155 P C -0.979 176.391 177.300 0.117 0.000 1.216 155 P CA -0.048 63.160 63.100 0.179 0.000 0.776 155 P CB 1.236 33.061 31.700 0.207 0.000 0.881 156 D N 1.907 122.411 120.400 0.174 0.000 2.772 156 D HA 0.101 4.739 4.640 -0.003 0.000 0.326 156 D C 1.218 177.619 176.300 0.169 0.000 1.207 156 D CA -0.447 53.660 54.000 0.178 0.000 0.777 156 D CB -0.166 40.853 40.800 0.364 0.000 1.169 156 D HN 0.173 nan 8.370 nan 0.000 0.506 157 R N 0.921 121.327 120.500 -0.156 0.000 2.117 157 R HA -0.168 4.170 4.340 -0.003 0.000 0.243 157 R C 1.786 178.084 176.300 -0.003 0.000 1.143 157 R CA 1.416 57.315 56.100 -0.334 0.000 0.968 157 R CB 0.204 30.103 30.300 -0.668 0.000 0.863 157 R HN 0.115 nan 8.270 nan 0.000 0.444 158 K N -0.032 120.369 120.400 0.002 0.000 2.160 158 K HA -0.152 4.166 4.320 -0.003 0.000 0.206 158 K C 0.617 177.259 176.600 0.070 0.000 1.047 158 K CA 2.054 58.357 56.287 0.027 0.000 0.930 158 K CB 0.029 32.531 32.500 0.002 0.000 0.720 158 K HN 0.278 nan 8.250 nan 0.000 0.450 159 N N -1.300 117.482 118.700 0.137 0.000 2.214 159 N HA 0.135 4.873 4.740 -0.003 0.000 0.214 159 N C -0.210 175.534 175.510 0.390 0.000 1.132 159 N CA 0.492 53.625 53.050 0.138 0.000 0.856 159 N CB 1.588 39.962 38.487 -0.189 0.000 1.020 159 N HN 0.293 nan 8.380 nan 0.000 0.509 160 G N -0.479 108.573 108.800 0.419 0.000 2.198 160 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.257 160 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.257 160 G C 0.351 175.550 174.900 0.499 0.000 1.042 160 G CA 0.143 45.538 45.100 0.492 0.000 0.791 160 G HN 0.681 nan 8.290 nan 0.000 0.502 161 G N -1.578 107.503 108.800 0.467 0.000 2.529 161 G HA2 0.649 4.607 3.960 -0.003 0.000 0.238 161 G HA3 0.649 4.607 3.960 -0.003 0.000 0.238 161 G C -1.025 173.643 174.900 -0.386 0.000 1.207 161 G CA -0.300 44.690 45.100 -0.183 0.000 0.928 161 G HN 0.510 nan 8.290 nan 0.000 0.495 162 M N 0.931 119.883 119.600 -1.080 0.000 2.383 162 M HA 0.488 4.966 4.480 -0.003 0.000 0.325 162 M C -0.438 175.533 176.300 -0.548 0.000 1.092 162 M CA -0.789 54.086 55.300 -0.709 0.000 0.961 162 M CB 1.508 33.539 32.600 -0.948 0.000 1.672 162 M HN 0.568 nan 8.290 nan 0.000 0.438 163 K N 3.482 123.841 120.400 -0.068 0.000 2.234 163 K HA 0.670 4.988 4.320 -0.003 0.000 0.277 163 K C -1.480 175.192 176.600 0.119 0.000 1.038 163 K CA -0.280 56.103 56.287 0.159 0.000 0.888 163 K CB 0.802 33.435 32.500 0.223 0.000 1.091 163 K HN 0.708 nan 8.250 nan 0.000 0.467 164 I N 3.811 124.484 120.570 0.172 0.000 2.436 164 I HA 0.269 4.437 4.170 -0.003 0.000 0.289 164 I C -0.596 175.679 176.117 0.264 0.000 1.010 164 I CA -0.608 60.835 61.300 0.238 0.000 1.098 164 I CB 1.872 40.057 38.000 0.308 0.000 1.266 164 I HN 0.539 nan 8.210 nan 0.000 0.434 165 E N 7.065 127.427 120.200 0.269 0.000 2.263 165 E HA 0.479 4.827 4.350 -0.003 0.000 0.268 165 E C -1.643 175.026 176.600 0.114 0.000 0.884 165 E CA -0.613 55.875 56.400 0.145 0.000 0.766 165 E CB 2.759 32.509 29.700 0.083 0.000 1.196 165 E HN 0.555 nan 8.360 nan 0.000 0.416 166 Y N -0.102 120.116 120.300 -0.136 0.000 2.677 166 Y HA 0.512 5.061 4.550 -0.002 0.000 0.334 166 Y C -1.185 174.586 175.900 -0.216 0.000 1.196 166 Y CA -1.220 56.724 58.100 -0.260 0.000 1.059 166 Y CB 1.157 39.477 38.460 -0.233 0.000 1.315 166 Y HN 0.114 nan 8.280 nan 0.000 0.455 167 N N 1.838 120.445 118.700 -0.156 0.000 2.405 167 N HA 0.409 5.147 4.740 -0.003 0.000 0.299 167 N C -1.477 173.815 175.510 -0.365 0.000 1.075 167 N CA -0.875 52.034 53.050 -0.236 0.000 0.884 167 N CB 2.164 40.542 38.487 -0.181 0.000 1.194 167 N HN 0.575 nan 8.380 nan 0.000 0.491 168 K N 0.690 120.781 120.400 -0.516 0.000 2.221 168 K HA 0.642 4.960 4.320 -0.003 0.000 0.258 168 K C -0.838 175.396 176.600 -0.611 0.000 0.944 168 K CA -0.814 54.874 56.287 -0.999 0.000 0.823 168 K CB 1.980 33.877 32.500 -1.005 0.000 1.113 168 K HN 0.532 nan 8.250 nan 0.000 0.431 169 A N 4.068 126.693 122.820 -0.325 0.000 2.664 169 A HA 0.427 4.745 4.320 -0.003 0.000 0.338 169 A C -0.906 176.668 177.584 -0.017 0.000 1.280 169 A CA -0.648 51.336 52.037 -0.089 0.000 0.809 169 A CB -0.251 18.752 19.000 0.006 0.000 1.114 169 A HN 0.538 nan 8.150 nan 0.000 0.479 170 F N 0.983 121.055 119.950 0.203 0.000 2.410 170 F HA 0.286 4.810 4.527 -0.004 0.000 0.334 170 F C 0.647 176.527 175.800 0.134 0.000 1.134 170 F CA 0.024 58.103 58.000 0.131 0.000 1.227 170 F CB 0.724 39.781 39.000 0.094 0.000 1.194 170 F HN 0.440 nan 8.300 nan 0.000 0.571 171 D N 0.966 121.498 120.400 0.219 0.000 2.210 171 D HA 0.443 5.081 4.640 -0.003 0.000 0.249 171 D C -0.521 175.795 176.300 0.027 0.000 1.062 171 D CA -0.066 53.986 54.000 0.086 0.000 0.891 171 D CB 2.163 43.056 40.800 0.154 0.000 1.186 171 D HN 0.080 nan 8.370 nan 0.000 0.432 172 V N 2.167 122.077 119.914 -0.007 0.000 2.815 172 V HA 0.296 4.414 4.120 -0.003 0.000 0.314 172 V C 0.584 176.672 176.094 -0.010 0.000 1.064 172 V CA -0.917 61.382 62.300 -0.003 0.000 0.952 172 V CB 1.993 33.822 31.823 0.011 0.000 1.020 172 V HN 0.473 nan 8.190 nan 0.000 0.439 173 M N 2.750 122.348 119.600 -0.003 0.000 2.248 173 M HA 0.217 4.695 4.480 -0.003 0.000 0.343 173 M C 1.328 177.625 176.300 -0.005 0.000 1.243 173 M CA 1.661 56.962 55.300 0.001 0.000 1.025 173 M CB -0.258 32.341 32.600 -0.001 0.000 1.759 173 M HN 1.090 nan 8.290 nan 0.000 0.452 174 G N 1.719 110.518 108.800 -0.003 0.000 2.157 174 G HA2 -0.017 3.942 3.960 -0.003 0.000 0.248 174 G HA3 -0.017 3.942 3.960 -0.003 0.000 0.248 174 G C 0.419 175.311 174.900 -0.015 0.000 0.979 174 G CA 0.132 45.229 45.100 -0.005 0.000 0.650 174 G HN 1.563 nan 8.290 nan 0.000 0.529 175 G N -1.653 107.129 108.800 -0.030 0.000 2.756 175 G HA2 0.521 4.479 3.960 -0.003 0.000 0.678 175 G HA3 0.521 4.479 3.960 -0.003 0.000 0.678 175 G C 1.082 175.923 174.900 -0.099 0.000 1.349 175 G CA 0.942 46.003 45.100 -0.065 0.000 0.847 175 G HN 2.687 nan 8.290 nan 0.000 0.548 176 G N -1.161 107.524 108.800 -0.193 0.000 2.757 176 G HA2 0.409 4.367 3.960 -0.003 0.000 0.638 176 G HA3 0.409 4.367 3.960 -0.003 0.000 0.638 176 G C -0.523 174.165 174.900 -0.354 0.000 1.344 176 G CA 0.740 45.730 45.100 -0.184 0.000 0.855 176 G HN 2.121 nan 8.290 nan 0.000 0.537 177 H N -0.830 118.285 119.070 0.075 0.000 2.894 177 H HA 0.746 5.300 4.556 -0.004 0.000 0.368 177 H C -0.112 175.287 175.328 0.118 0.000 1.181 177 H CA -0.488 55.620 56.048 0.100 0.000 1.146 177 H CB 2.025 31.837 29.762 0.083 0.000 1.839 177 H HN 0.646 nan 8.280 nan 0.000 0.557 178 Q N 1.964 121.953 119.800 0.315 0.000 2.320 178 Q HA 0.344 4.682 4.340 -0.003 0.000 0.268 178 Q C -1.502 174.695 176.000 0.327 0.000 1.023 178 Q CA -0.792 55.193 55.803 0.303 0.000 0.744 178 Q CB 0.910 29.838 28.738 0.317 0.000 1.246 178 Q HN 0.464 nan 8.270 nan 0.000 0.462 179 M N 2.266 121.986 119.600 0.200 0.000 2.235 179 M HA 0.650 5.128 4.480 -0.003 0.000 0.351 179 M C -0.520 175.821 176.300 0.069 0.000 1.178 179 M CA -0.369 54.979 55.300 0.080 0.000 1.143 179 M CB 1.003 33.608 32.600 0.007 0.000 1.530 179 M HN 0.765 nan 8.290 nan 0.000 0.461 180 A N 4.362 127.140 122.820 -0.070 0.000 2.375 180 A HA 0.678 4.996 4.320 -0.003 0.000 0.291 180 A C -0.529 176.888 177.584 -0.278 0.000 1.160 180 A CA -0.928 50.937 52.037 -0.287 0.000 0.747 180 A CB 0.847 19.774 19.000 -0.121 0.000 1.170 180 A HN 0.676 nan 8.150 nan 0.000 0.458 181 R N 2.346 122.626 120.500 -0.367 0.000 2.202 181 R HA 0.348 4.686 4.340 -0.003 0.000 0.334 181 R C -1.225 174.846 176.300 -0.382 0.000 1.036 181 R CA -0.218 55.709 56.100 -0.287 0.000 0.878 181 R CB 0.141 30.306 30.300 -0.226 0.000 1.067 181 R HN 0.697 nan 8.270 nan 0.000 0.457 182 H N 0.675 119.423 119.070 -0.535 0.000 2.597 182 H HA 0.457 5.012 4.556 -0.002 0.000 0.303 182 H C -0.333 174.801 175.328 -0.323 0.000 1.057 182 H CA -0.296 55.417 56.048 -0.558 0.000 1.261 182 H CB 1.609 30.651 29.762 -1.199 0.000 1.397 182 H HN 0.698 nan 8.280 nan 0.000 0.461 183 A N 4.055 126.817 122.820 -0.095 0.000 2.267 183 A HA 0.451 4.770 4.320 -0.003 0.000 0.315 183 A C -0.392 177.235 177.584 0.072 0.000 1.297 183 A CA -0.640 51.395 52.037 -0.003 0.000 0.865 183 A CB 0.618 19.602 19.000 -0.027 0.000 1.165 183 A HN 0.718 nan 8.150 nan 0.000 0.513 184 Q N 1.902 121.796 119.800 0.157 0.000 2.394 184 Q HA 0.742 5.080 4.340 -0.003 0.000 0.273 184 Q C -2.147 174.021 176.000 0.279 0.000 1.089 184 Q CA -0.618 55.314 55.803 0.215 0.000 0.812 184 Q CB 1.939 30.842 28.738 0.275 0.000 1.353 184 Q HN 0.651 nan 8.270 nan 0.000 0.438 185 F N 2.407 122.411 119.950 0.091 0.000 2.556 185 F HA 0.529 5.055 4.527 -0.002 0.000 0.314 185 F C -1.177 174.663 175.800 0.066 0.000 1.106 185 F CA -0.552 57.481 58.000 0.056 0.000 0.911 185 F CB 1.858 40.883 39.000 0.041 0.000 1.190 185 F HN 0.560 nan 8.300 nan 0.000 0.448 186 N N 5.270 123.546 118.700 -0.707 0.000 2.321 186 N HA 0.428 5.166 4.740 -0.003 0.000 0.299 186 N C -1.510 173.621 175.510 -0.632 0.000 1.048 186 N CA -0.818 51.964 53.050 -0.446 0.000 0.836 186 N CB 2.495 40.707 38.487 -0.458 0.000 1.269 186 N HN 0.499 nan 8.380 nan 0.000 0.486 187 K N 1.640 122.014 120.400 -0.044 0.000 2.464 187 K HA 0.457 4.775 4.320 -0.003 0.000 0.253 187 K C -2.782 173.951 176.600 0.221 0.000 0.933 187 K CA -1.837 54.513 56.287 0.105 0.000 0.801 187 K CB 2.645 35.278 32.500 0.221 0.000 1.271 187 K HN 0.222 nan 8.250 nan 0.000 0.430 188 P HA 0.064 nan 4.420 nan 0.000 0.268 188 P C 0.218 177.561 177.300 0.071 0.000 1.205 188 P CA -0.017 63.061 63.100 -0.038 0.000 0.771 188 P CB 0.590 32.228 31.700 -0.103 0.000 0.858 189 L N 0.760 122.017 121.223 0.057 0.000 2.270 189 L HA 0.157 4.495 4.340 -0.003 0.000 0.210 189 L C 1.568 178.474 176.870 0.060 0.000 1.104 189 L CA 1.250 56.128 54.840 0.063 0.000 0.804 189 L CB -0.488 41.597 42.059 0.043 0.000 0.937 189 L HN 0.562 nan 8.230 nan 0.000 0.450 190 G N -1.048 107.784 108.800 0.054 0.000 3.418 190 G HA2 0.561 4.519 3.960 -0.003 0.000 0.179 190 G HA3 0.561 4.519 3.960 -0.003 0.000 0.179 190 G C -0.879 174.072 174.900 0.084 0.000 1.212 190 G CA 0.227 45.364 45.100 0.062 0.000 0.935 190 G HN 0.091 nan 8.290 nan 0.000 0.716 191 A N -0.970 121.896 122.820 0.077 0.000 2.462 191 A HA 0.538 4.856 4.320 -0.003 0.000 0.243 191 A C -1.083 176.607 177.584 0.176 0.000 1.076 191 A CA 0.334 52.431 52.037 0.099 0.000 0.773 191 A CB 0.055 19.092 19.000 0.062 0.000 1.010 191 A HN 1.024 nan 8.150 nan 0.000 0.493 192 W N 1.201 122.460 121.300 -0.070 0.000 3.800 192 W HA 0.358 5.016 4.660 -0.003 0.000 0.299 192 W C -0.072 176.395 176.519 -0.086 0.000 1.231 192 W CA -0.580 56.693 57.345 -0.120 0.000 1.232 192 W CB 0.822 30.181 29.460 -0.168 0.000 1.291 192 W HN 0.801 nan 8.180 nan 0.000 0.514 193 E N 2.456 122.378 120.200 -0.464 0.000 2.511 193 E HA -0.075 4.273 4.350 -0.003 0.000 0.196 193 E C -0.077 176.019 176.600 -0.841 0.000 1.066 193 E CA 0.775 56.872 56.400 -0.505 0.000 0.871 193 E CB 0.097 29.613 29.700 -0.306 0.000 0.863 193 E HN 0.606 nan 8.360 nan 0.000 0.520 194 E N 1.181 120.276 120.200 -1.842 0.000 2.513 194 E HA -0.199 4.149 4.350 -0.003 0.000 0.257 194 E C -0.571 175.392 176.600 -1.062 0.000 1.098 194 E CA 0.379 55.621 56.400 -1.930 0.000 0.752 194 E CB -1.112 28.170 29.700 -0.698 0.000 1.324 194 E HN 0.152 nan 8.360 nan 0.000 0.403 195 D N 0.562 120.404 120.400 -0.931 0.000 2.483 195 D HA 0.086 4.724 4.640 -0.003 0.000 0.220 195 D C -0.770 175.502 176.300 -0.045 0.000 1.173 195 D CA -0.086 53.737 54.000 -0.294 0.000 0.964 195 D CB -0.067 40.624 40.800 -0.183 0.000 1.046 195 D HN 0.086 nan 8.370 nan 0.000 0.517 196 Y N 3.416 123.749 120.300 0.054 0.000 2.496 196 Y HA 0.212 4.760 4.550 -0.003 0.000 0.334 196 Y C -1.376 174.621 175.900 0.161 0.000 1.080 196 Y CA -1.593 56.643 58.100 0.228 0.000 1.355 196 Y CB 0.327 38.889 38.460 0.171 0.000 1.193 196 Y HN 0.347 nan 8.280 nan 0.000 0.523 197 P HA 0.088 nan 4.420 nan 0.000 0.272 197 P C -0.470 176.981 177.300 0.252 0.000 1.230 197 P CA -0.376 62.860 63.100 0.227 0.000 0.788 197 P CB 0.702 32.569 31.700 0.279 0.000 0.949 198 L N 1.094 122.433 121.223 0.193 0.000 2.464 198 L HA 0.119 4.457 4.340 -0.003 0.000 0.264 198 L C 0.783 177.838 176.870 0.308 0.000 1.199 198 L CA -0.602 54.355 54.840 0.195 0.000 0.818 198 L CB -0.175 41.951 42.059 0.112 0.000 1.102 198 L HN 0.372 nan 8.230 nan 0.000 0.473 199 Y N 3.928 124.287 120.300 0.098 0.000 2.881 199 Y HA -0.010 4.538 4.550 -0.003 0.000 0.335 199 Y C 0.219 176.149 175.900 0.049 0.000 1.263 199 Y CA -0.206 57.918 58.100 0.040 0.000 1.572 199 Y CB -0.453 37.986 38.460 -0.033 0.000 1.237 199 Y HN 0.495 nan 8.280 nan 0.000 0.568 200 H N 3.620 122.529 119.070 -0.268 0.000 2.942 200 H HA 0.500 5.054 4.556 -0.003 0.000 0.316 200 H C -1.376 173.810 175.328 -0.236 0.000 1.323 200 H CA -1.048 54.712 56.048 -0.480 0.000 1.144 200 H CB 1.129 30.733 29.762 -0.264 0.000 1.866 200 H HN 0.791 nan 8.280 nan 0.000 0.545 201 H N -0.349 118.536 119.070 -0.307 0.000 2.670 201 H HA 0.567 5.121 4.556 -0.003 0.000 0.361 201 H C -0.313 174.915 175.328 -0.166 0.000 1.169 201 H CA -1.071 54.851 56.048 -0.209 0.000 1.198 201 H CB 2.692 32.393 29.762 -0.102 0.000 1.700 201 H HN 0.165 nan 8.280 nan 0.000 0.542 202 L N 1.502 122.674 121.223 -0.084 0.000 2.334 202 L HA 0.388 4.726 4.340 -0.003 0.000 0.276 202 L C 0.187 176.983 176.870 -0.124 0.000 1.014 202 L CA -0.864 53.858 54.840 -0.197 0.000 0.815 202 L CB 1.936 43.709 42.059 -0.476 0.000 1.268 202 L HN 0.688 nan 8.230 nan 0.000 0.428 203 T N -0.550 113.959 114.554 -0.074 0.000 2.895 203 T HA 0.748 5.096 4.350 -0.003 0.000 0.283 203 T C -0.447 174.249 174.700 -0.005 0.000 1.014 203 T CA -0.724 61.367 62.100 -0.015 0.000 1.037 203 T CB 1.987 70.879 68.868 0.039 0.000 1.006 203 T HN 0.237 nan 8.240 nan 0.000 0.468 204 V N 2.506 122.444 119.914 0.041 0.000 2.638 204 V HA 0.664 4.783 4.120 -0.003 0.000 0.306 204 V C -1.226 174.970 176.094 0.169 0.000 1.052 204 V CA -1.080 61.283 62.300 0.104 0.000 0.885 204 V CB 1.757 33.636 31.823 0.094 0.000 0.999 204 V HN 1.069 nan 8.190 nan 0.000 0.424 205 W N 3.706 125.019 121.300 0.023 0.000 2.785 205 W HA 0.774 5.433 4.660 -0.003 0.000 0.333 205 W C -0.759 175.799 176.519 0.064 0.000 1.062 205 W CA -0.119 57.234 57.345 0.013 0.000 1.233 205 W CB 2.228 31.688 29.460 0.001 0.000 1.413 205 W HN 0.568 nan 8.180 nan 0.000 0.489 206 T N 3.763 117.750 114.554 -0.946 0.000 2.912 206 T HA 0.423 4.771 4.350 -0.003 0.000 0.299 206 T C -1.218 172.791 174.700 -1.151 0.000 1.052 206 T CA -0.702 60.926 62.100 -0.786 0.000 0.996 206 T CB 1.669 70.442 68.868 -0.159 0.000 1.070 206 T HN 0.303 nan 8.240 nan 0.000 0.465 207 S N 1.754 116.990 115.700 -0.773 0.000 2.473 207 S HA 0.757 5.225 4.470 -0.003 0.000 0.307 207 S C -1.191 173.471 174.600 0.102 0.000 1.094 207 S CA -0.629 57.367 58.200 -0.339 0.000 1.070 207 S CB 0.124 63.247 63.200 -0.128 0.000 1.019 207 S HN 0.402 nan 8.310 nan 0.000 0.480 208 F N 2.689 122.524 119.950 -0.192 0.000 2.399 208 F HA 0.788 5.313 4.527 -0.004 0.000 0.334 208 F C 1.092 176.862 175.800 -0.050 0.000 1.097 208 F CA -0.712 57.162 58.000 -0.210 0.000 1.076 208 F CB 1.716 40.414 39.000 -0.503 0.000 1.162 208 F HN 0.756 nan 8.300 nan 0.000 0.495 209 G N 2.305 111.185 108.800 0.133 0.000 2.827 209 G HA2 0.612 4.570 3.960 -0.003 0.000 0.296 209 G HA3 0.612 4.570 3.960 -0.003 0.000 0.296 209 G C -1.503 173.485 174.900 0.146 0.000 1.362 209 G CA -0.828 44.376 45.100 0.173 0.000 0.809 209 G HN 0.255 nan 8.290 nan 0.000 0.522 210 K N 0.219 120.684 120.400 0.109 0.000 2.395 210 K HA 0.391 4.709 4.320 -0.003 0.000 0.247 210 K C -1.565 175.146 176.600 0.185 0.000 0.973 210 K CA -0.809 55.541 56.287 0.106 0.000 0.828 210 K CB 2.554 35.051 32.500 -0.004 0.000 1.272 210 K HN 0.543 nan 8.250 nan 0.000 0.439 211 D N 3.258 123.875 120.400 0.361 0.000 2.336 211 D HA 0.112 4.750 4.640 -0.003 0.000 0.249 211 D C -1.406 174.939 176.300 0.076 0.000 1.213 211 D CA -1.968 52.082 54.000 0.084 0.000 0.870 211 D CB 1.041 41.735 40.800 -0.177 0.000 1.076 211 D HN 0.079 nan 8.370 nan 0.000 0.483 212 P HA -0.070 nan 4.420 nan 0.000 0.225 212 P C 0.186 177.494 177.300 0.013 0.000 1.148 212 P CA 0.619 63.739 63.100 0.032 0.000 0.779 212 P CB 0.521 32.235 31.700 0.022 0.000 0.780 213 D N -0.732 119.662 120.400 -0.010 0.000 2.340 213 D HA -0.006 4.633 4.640 -0.003 0.000 0.220 213 D C 0.241 176.520 176.300 -0.037 0.000 1.039 213 D CA 0.744 54.730 54.000 -0.024 0.000 0.866 213 D CB -0.178 40.600 40.800 -0.036 0.000 0.913 213 D HN 0.159 nan 8.370 nan 0.000 0.523 214 D N 0.957 121.331 120.400 -0.042 0.000 2.472 214 D HA 0.080 4.718 4.640 -0.003 0.000 0.234 214 D C -0.194 176.133 176.300 0.045 0.000 1.088 214 D CA -0.354 53.610 54.000 -0.060 0.000 0.882 214 D CB 0.707 41.346 40.800 -0.269 0.000 1.037 214 D HN -0.204 nan 8.370 nan 0.000 0.520 215 D N 2.610 123.027 120.400 0.030 0.000 2.340 215 D HA 0.038 4.676 4.640 -0.003 0.000 0.217 215 D C 0.816 177.142 176.300 0.043 0.000 1.081 215 D CA 0.177 54.202 54.000 0.042 0.000 0.842 215 D CB 0.884 41.697 40.800 0.021 0.000 0.934 215 D HN 0.518 nan 8.370 nan 0.000 0.511 216 E N -0.118 120.109 120.200 0.045 0.000 2.256 216 E HA 0.013 4.361 4.350 -0.003 0.000 0.198 216 E C 0.861 177.503 176.600 0.070 0.000 0.908 216 E CA 0.379 56.804 56.400 0.041 0.000 0.915 216 E CB 0.584 30.296 29.700 0.019 0.000 0.890 216 E HN 0.136 nan 8.360 nan 0.000 0.484 217 T N -0.985 113.636 114.554 0.111 0.000 2.934 217 T HA 0.296 4.644 4.350 -0.003 0.000 0.283 217 T C -0.301 174.555 174.700 0.260 0.000 1.005 217 T CA -1.008 61.191 62.100 0.164 0.000 1.041 217 T CB 1.600 70.552 68.868 0.140 0.000 1.042 217 T HN -0.243 nan 8.240 nan 0.000 0.505 218 D N 1.657 122.192 120.400 0.226 0.000 2.316 218 D HA 0.264 4.902 4.640 -0.003 0.000 0.245 218 D C -0.073 176.459 176.300 0.386 0.000 1.171 218 D CA 0.022 54.173 54.000 0.252 0.000 0.856 218 D CB 0.109 41.067 40.800 0.264 0.000 1.090 218 D HN 0.814 nan 8.370 nan 0.000 0.476 219 H N 1.775 120.863 119.070 0.029 0.000 2.990 219 H HA 0.593 5.147 4.556 -0.003 0.000 0.336 219 H C -1.919 172.901 175.328 -0.847 0.000 1.306 219 H CA -1.129 54.734 56.048 -0.307 0.000 1.118 219 H CB 0.912 30.588 29.762 -0.143 0.000 1.856 219 H HN 0.284 nan 8.280 nan 0.000 0.538 220 L N 1.674 122.403 121.223 -0.825 0.000 2.436 220 L HA 0.486 4.824 4.340 -0.003 0.000 0.268 220 L C -0.630 176.097 176.870 -0.239 0.000 0.974 220 L CA -0.066 54.321 54.840 -0.754 0.000 0.826 220 L CB 2.105 43.473 42.059 -1.152 0.000 1.291 220 L HN 1.031 nan 8.230 nan 0.000 0.406 221 T N 3.449 117.911 114.554 -0.154 0.000 2.895 221 T HA 0.802 5.150 4.350 -0.003 0.000 0.283 221 T C -0.109 174.527 174.700 -0.107 0.000 1.014 221 T CA -0.568 61.480 62.100 -0.086 0.000 1.037 221 T CB 1.245 70.103 68.868 -0.016 0.000 1.006 221 T HN 0.839 nan 8.240 nan 0.000 0.468 222 I N -0.601 119.952 120.570 -0.028 0.000 2.828 222 I HA 0.856 5.024 4.170 -0.003 0.000 0.302 222 I C -1.600 174.564 176.117 0.078 0.000 1.101 222 I CA -1.589 59.734 61.300 0.038 0.000 1.031 222 I CB 2.410 40.481 38.000 0.118 0.000 1.231 222 I HN 0.433 nan 8.210 nan 0.000 0.427 223 V N 3.576 123.552 119.914 0.102 0.000 2.487 223 V HA 0.546 4.664 4.120 -0.003 0.000 0.298 223 V C -0.440 175.765 176.094 0.186 0.000 1.028 223 V CA -0.299 62.100 62.300 0.166 0.000 0.860 223 V CB 1.442 33.405 31.823 0.234 0.000 0.991 223 V HN 0.886 nan 8.190 nan 0.000 0.427 224 E N 3.218 123.558 120.200 0.233 0.000 2.314 224 E HA 0.743 5.091 4.350 -0.003 0.000 0.272 224 E C -2.003 174.784 176.600 0.311 0.000 0.884 224 E CA -0.555 55.998 56.400 0.255 0.000 0.753 224 E CB 2.624 32.445 29.700 0.201 0.000 1.213 224 E HN 0.431 nan 8.360 nan 0.000 0.432 225 V N 5.337 125.487 119.914 0.393 0.000 2.444 225 V HA 0.470 4.588 4.120 -0.003 0.000 0.294 225 V C -0.381 175.838 176.094 0.208 0.000 1.022 225 V CA -0.563 61.901 62.300 0.274 0.000 0.850 225 V CB 1.349 33.317 31.823 0.243 0.000 0.992 225 V HN 0.595 nan 8.190 nan 0.000 0.426 226 I N 4.833 125.491 120.570 0.147 0.000 2.465 226 I HA 0.590 4.758 4.170 -0.003 0.000 0.291 226 I C -0.386 175.749 176.117 0.030 0.000 1.014 226 I CA -0.670 60.681 61.300 0.085 0.000 1.093 226 I CB 2.043 40.107 38.000 0.106 0.000 1.267 226 I HN 0.476 nan 8.210 nan 0.000 0.431 227 K N 4.501 124.879 120.400 -0.037 0.000 2.468 227 K HA 0.705 5.023 4.320 -0.003 0.000 0.252 227 K C -0.921 175.566 176.600 -0.189 0.000 0.932 227 K CA -0.734 55.502 56.287 -0.086 0.000 0.794 227 K CB 2.734 35.206 32.500 -0.045 0.000 1.241 227 K HN 0.681 nan 8.250 nan 0.000 0.428 228 A N 2.027 124.631 122.820 -0.359 0.000 2.388 228 A HA 0.454 4.772 4.320 -0.003 0.000 0.257 228 A C -0.301 177.117 177.584 -0.277 0.000 1.095 228 A CA -0.327 51.417 52.037 -0.489 0.000 0.791 228 A CB 0.427 18.703 19.000 -1.206 0.000 1.029 228 A HN 0.391 nan 8.150 nan 0.000 0.489 229 V N 3.174 122.979 119.914 -0.181 0.000 2.487 229 V HA 0.232 4.350 4.120 -0.003 0.000 0.298 229 V C -0.446 175.507 176.094 -0.235 0.000 1.028 229 V CA -0.779 61.431 62.300 -0.150 0.000 0.860 229 V CB 1.732 33.517 31.823 -0.062 0.000 0.991 229 V HN 0.968 nan 8.190 nan 0.000 0.427 230 D N 3.826 124.107 120.400 -0.198 0.000 2.317 230 D HA 0.215 4.853 4.640 -0.003 0.000 0.252 230 D C 0.953 177.040 176.300 -0.355 0.000 1.174 230 D CA -0.061 53.821 54.000 -0.196 0.000 0.866 230 D CB 1.605 42.413 40.800 0.014 0.000 1.127 230 D HN 0.473 nan 8.370 nan 0.000 0.467 231 L N 3.186 124.093 121.223 -0.528 0.000 2.551 231 L HA -0.040 4.298 4.340 -0.003 0.000 0.228 231 L C 1.944 178.550 176.870 -0.440 0.000 1.153 231 L CA 0.456 54.800 54.840 -0.827 0.000 0.851 231 L CB -0.144 41.365 42.059 -0.915 0.000 0.959 231 L HN 0.464 nan 8.230 nan 0.000 0.451 232 E N 0.016 120.075 120.200 -0.234 0.000 2.338 232 E HA -0.169 4.179 4.350 -0.003 0.000 0.197 232 E C 2.024 178.594 176.600 -0.050 0.000 1.007 232 E CA 1.608 57.941 56.400 -0.111 0.000 0.849 232 E CB -0.018 29.634 29.700 -0.080 0.000 0.774 232 E HN 0.592 nan 8.360 nan 0.000 0.506 233 T N -1.565 112.959 114.554 -0.049 0.000 3.072 233 T HA -0.111 4.237 4.350 -0.003 0.000 0.266 233 T C 1.466 176.301 174.700 0.224 0.000 1.127 233 T CA 0.517 62.657 62.100 0.066 0.000 1.107 233 T CB -0.200 68.716 68.868 0.080 0.000 0.910 233 T HN 0.091 nan 8.240 nan 0.000 0.513 234 Y N 1.474 121.733 120.300 -0.070 0.000 2.475 234 Y HA 0.411 4.958 4.550 -0.003 0.000 0.289 234 Y C 1.809 177.687 175.900 -0.036 0.000 1.121 234 Y CA -1.170 56.898 58.100 -0.053 0.000 1.257 234 Y CB -0.650 37.765 38.460 -0.074 0.000 1.026 234 Y HN 0.251 nan 8.280 nan 0.000 0.555 235 R N 0.000 120.573 120.500 0.122 0.000 2.786 235 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 235 R CA 0.000 56.135 56.100 0.058 0.000 0.921 235 R CB 0.000 30.314 30.300 0.024 0.000 0.687 235 R HN 0.000 nan 8.270 nan 0.000 0.535