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 3nkf_1_A DATA FIRST_RESID 31 DATA SEQUENCE FDPAEKYKMD HRRRGIALIF NHERFFWHLT LPERRGTCAD RDNLTRRFSD DATA SEQUENCE LGFEVKCFND LKAEELLLKI HEVSTVSHAD ADCFVCVFLS HGEGNHIYAY DATA SEQUENCE DAKIEIQTLT GLFKGDKCHS LVGKPKIFII QACXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXYTL PAGADFLMCY SVAEGYYSHR ETVNGSWYIQ DATA SEQUENCE DLCEMLGKYG SSLEFTELLT LVNRKVSQRX XXXXXXXXAI GKKQVPCFAS DATA SEQUENCE MLTKKLHFFP KS 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 31 F HA 0.000 nan 4.527 nan 0.000 0.279 31 F C 0.000 175.797 175.800 -0.005 0.000 0.967 31 F CA 0.000 57.998 58.000 -0.004 0.000 1.383 31 F CB 0.000 38.998 39.000 -0.004 0.000 1.145 32 D N 2.313 122.775 120.400 0.104 0.000 2.392 32 D HA 0.419 5.059 4.640 -0.000 0.000 0.228 32 D C -2.060 174.241 176.300 0.002 0.000 1.074 32 D CA -2.140 51.880 54.000 0.033 0.000 0.838 32 D CB 1.837 42.676 40.800 0.065 0.000 1.067 32 D HN -0.059 nan 8.370 nan 0.000 0.511 33 P HA 0.100 nan 4.420 nan 0.000 0.236 33 P C 0.178 177.479 177.300 0.002 0.000 1.172 33 P CA 0.403 63.493 63.100 -0.016 0.000 0.759 33 P CB 0.431 32.114 31.700 -0.030 0.000 0.843 34 A N -1.104 121.721 122.820 0.008 0.000 2.545 34 A HA 0.129 4.449 4.320 -0.000 0.000 0.263 34 A C 0.698 178.296 177.584 0.024 0.000 1.202 34 A CA -0.241 51.810 52.037 0.024 0.000 0.959 34 A CB -0.437 18.577 19.000 0.024 0.000 1.124 34 A HN 0.129 nan 8.150 nan 0.000 0.543 35 E N 1.121 121.324 120.200 0.005 0.000 2.452 35 E HA 0.224 4.573 4.350 -0.000 0.000 0.261 35 E C -0.392 176.184 176.600 -0.040 0.000 0.987 35 E CA 0.475 56.865 56.400 -0.016 0.000 0.926 35 E CB 0.424 30.103 29.700 -0.035 0.000 0.934 35 E HN 0.072 nan 8.360 nan 0.000 0.452 36 K N 3.035 123.418 120.400 -0.029 0.000 2.375 36 K HA 0.256 4.575 4.320 -0.000 0.000 0.249 36 K C -1.409 175.163 176.600 -0.047 0.000 0.942 36 K CA -0.775 55.508 56.287 -0.008 0.000 0.806 36 K CB 1.019 33.580 32.500 0.101 0.000 1.227 36 K HN 0.436 nan 8.250 nan 0.000 0.430 37 Y N 1.399 121.711 120.300 0.021 0.000 2.717 37 Y HA 0.182 4.732 4.550 -0.001 0.000 0.330 37 Y C 1.415 177.345 175.900 0.050 0.000 1.217 37 Y CA 0.431 58.544 58.100 0.021 0.000 1.506 37 Y CB 0.061 38.507 38.460 -0.023 0.000 1.268 37 Y HN 0.710 nan 8.280 nan 0.000 0.561 38 K N 4.943 125.480 120.400 0.228 0.000 2.336 38 K HA 0.193 4.513 4.320 -0.000 0.000 0.290 38 K C 0.166 176.929 176.600 0.273 0.000 1.067 38 K CA -0.267 56.142 56.287 0.205 0.000 0.962 38 K CB -0.318 32.289 32.500 0.178 0.000 1.008 38 K HN 0.679 nan 8.250 nan 0.000 0.467 39 M N 2.328 122.053 119.600 0.208 0.000 2.549 39 M HA 0.063 4.542 4.480 -0.000 0.000 0.273 39 M C -0.161 176.262 176.300 0.205 0.000 1.213 39 M CA 0.040 55.462 55.300 0.203 0.000 0.976 39 M CB -0.094 32.582 32.600 0.127 0.000 1.457 39 M HN 0.817 nan 8.290 nan 0.000 0.485 40 D N -1.450 119.062 120.400 0.186 0.000 2.491 40 D HA 0.083 4.722 4.640 -0.000 0.000 0.228 40 D C 0.141 176.455 176.300 0.023 0.000 1.183 40 D CA -0.165 53.881 54.000 0.077 0.000 0.827 40 D CB -0.483 40.325 40.800 0.013 0.000 0.989 40 D HN 0.206 nan 8.370 nan 0.000 0.494 41 H N 0.178 119.266 119.070 0.030 0.000 2.597 41 H HA 0.275 4.830 4.556 -0.000 0.000 0.370 41 H C 1.582 176.919 175.328 0.014 0.000 1.281 41 H CA -0.218 55.845 56.048 0.025 0.000 1.422 41 H CB 1.141 30.922 29.762 0.032 0.000 1.524 41 H HN -0.104 nan 8.280 nan 0.000 0.607 42 R N 0.474 121.056 120.500 0.136 0.000 2.094 42 R HA -0.067 4.272 4.340 -0.000 0.000 0.239 42 R C -0.077 176.258 176.300 0.058 0.000 1.137 42 R CA 1.505 57.649 56.100 0.073 0.000 0.943 42 R CB 0.207 30.542 30.300 0.058 0.000 0.850 42 R HN 0.520 nan 8.270 nan 0.000 0.433 43 R N -0.548 119.992 120.500 0.066 0.000 2.604 43 R HA 0.199 4.539 4.340 -0.000 0.000 0.287 43 R C 0.678 176.969 176.300 -0.016 0.000 0.970 43 R CA -0.634 55.478 56.100 0.021 0.000 0.946 43 R CB 1.383 31.701 30.300 0.029 0.000 1.127 43 R HN 0.089 nan 8.270 nan 0.000 0.473 44 R N 0.858 121.294 120.500 -0.108 0.000 2.062 44 R HA 0.011 4.350 4.340 -0.000 0.000 0.231 44 R C 0.448 176.627 176.300 -0.202 0.000 1.136 44 R CA 1.867 57.816 56.100 -0.251 0.000 0.948 44 R CB 0.001 29.953 30.300 -0.580 0.000 0.845 44 R HN 0.853 nan 8.270 nan 0.000 0.430 45 G N -1.442 107.297 108.800 -0.102 0.000 2.357 45 G HA2 0.089 4.048 3.960 -0.000 0.000 0.289 45 G HA3 0.089 4.048 3.960 -0.000 0.000 0.289 45 G C -1.399 173.644 174.900 0.238 0.000 1.302 45 G CA -0.549 44.609 45.100 0.097 0.000 0.936 45 G HN 0.105 nan 8.290 nan 0.000 0.513 46 I N 1.286 122.015 120.570 0.265 0.000 2.353 46 I HA 0.559 4.729 4.170 -0.000 0.000 0.293 46 I C 0.741 176.759 176.117 -0.165 0.000 0.992 46 I CA -0.593 60.808 61.300 0.168 0.000 1.268 46 I CB 1.788 39.953 38.000 0.275 0.000 1.387 46 I HN 0.796 nan 8.210 nan 0.000 0.478 47 A N 7.503 130.145 122.820 -0.296 0.000 2.322 47 A HA 0.489 4.809 4.320 -0.000 0.000 0.327 47 A C -0.764 176.481 177.584 -0.564 0.000 1.394 47 A CA -0.454 51.110 52.037 -0.787 0.000 0.921 47 A CB 0.362 18.784 19.000 -0.964 0.000 1.153 47 A HN 0.551 nan 8.150 nan 0.000 0.523 48 L N 4.570 125.421 121.223 -0.621 0.000 2.278 48 L HA 0.522 4.862 4.340 -0.000 0.000 0.287 48 L C -0.588 176.033 176.870 -0.416 0.000 1.072 48 L CA -0.130 54.482 54.840 -0.379 0.000 0.819 48 L CB 0.089 42.070 42.059 -0.130 0.000 1.176 48 L HN 0.552 nan 8.230 nan 0.000 0.435 49 I N 6.255 126.589 120.570 -0.394 0.000 2.328 49 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 49 I C -0.897 175.017 176.117 -0.338 0.000 1.012 49 I CA -0.434 60.677 61.300 -0.315 0.000 1.195 49 I CB 0.850 38.689 38.000 -0.268 0.000 1.350 49 I HN 0.513 nan 8.210 nan 0.000 0.464 50 F N 6.974 126.715 119.950 -0.349 0.000 2.411 50 F HA 0.434 4.961 4.527 -0.001 0.000 0.352 50 F C 0.022 175.650 175.800 -0.286 0.000 1.123 50 F CA -0.554 57.260 58.000 -0.310 0.000 1.044 50 F CB 0.828 39.774 39.000 -0.090 0.000 1.135 50 F HN 0.343 nan 8.300 nan 0.000 0.461 51 N N 4.825 123.195 118.700 -0.550 0.000 2.462 51 N HA 0.057 4.797 4.740 -0.000 0.000 0.242 51 N C -0.933 174.394 175.510 -0.305 0.000 1.010 51 N CA -0.173 52.671 53.050 -0.343 0.000 0.939 51 N CB 0.030 38.367 38.487 -0.249 0.000 1.127 51 N HN 0.713 nan 8.380 nan 0.000 0.509 52 H N 3.425 122.360 119.070 -0.225 0.000 3.067 52 H HA 0.091 4.647 4.556 -0.001 0.000 0.265 52 H C -0.212 175.203 175.328 0.144 0.000 1.234 52 H CA 0.201 56.234 56.048 -0.025 0.000 1.452 52 H CB 0.606 30.278 29.762 -0.149 0.000 1.527 52 H HN 0.546 nan 8.280 nan 0.000 0.486 53 E N 4.590 124.766 120.200 -0.039 0.000 2.572 53 E HA -0.044 4.306 4.350 -0.000 0.000 0.220 53 E C 1.983 178.476 176.600 -0.178 0.000 0.945 53 E CA -0.051 56.279 56.400 -0.117 0.000 1.070 53 E CB 0.529 30.172 29.700 -0.095 0.000 1.090 53 E HN 0.757 nan 8.360 nan 0.000 0.506 54 R N 0.162 120.533 120.500 -0.215 0.000 2.075 54 R HA 0.003 4.343 4.340 -0.000 0.000 0.232 54 R C 0.939 176.915 176.300 -0.540 0.000 1.126 54 R CA 1.205 57.057 56.100 -0.413 0.000 0.963 54 R CB -0.393 29.543 30.300 -0.608 0.000 0.858 54 R HN -0.070 nan 8.270 nan 0.000 0.435 55 F N -0.044 119.851 119.950 -0.091 0.000 2.647 55 F HA 0.355 4.882 4.527 -0.000 0.000 0.300 55 F C -0.050 175.093 175.800 -1.095 0.000 1.106 55 F CA -1.659 56.051 58.000 -0.484 0.000 1.313 55 F CB -0.116 38.850 39.000 -0.056 0.000 1.007 55 F HN -0.138 nan 8.300 nan 0.000 0.536 56 F N -0.811 118.578 119.950 -0.935 0.000 2.384 56 F HA 0.303 4.829 4.527 -0.000 0.000 0.338 56 F C 0.398 175.678 175.800 -0.867 0.000 1.103 56 F CA -0.550 56.820 58.000 -1.050 0.000 1.157 56 F CB 0.841 39.194 39.000 -1.078 0.000 1.167 56 F HN 0.052 nan 8.300 nan 0.000 0.529 57 W N -0.176 120.850 121.300 -0.457 0.000 3.705 57 W HA 0.204 4.863 4.660 -0.001 0.000 0.224 57 W C 1.054 177.475 176.519 -0.163 0.000 0.882 57 W CA 0.402 57.614 57.345 -0.221 0.000 2.321 57 W CB -0.893 28.447 29.460 -0.200 0.000 1.107 57 W HN 0.503 nan 8.180 nan 0.000 0.692 58 H N 1.791 120.835 119.070 -0.044 0.000 3.086 58 H HA 0.481 5.037 4.556 -0.000 0.000 0.265 58 H C -0.631 174.787 175.328 0.150 0.000 1.092 58 H CA -0.114 55.950 56.048 0.026 0.000 1.487 58 H CB 0.218 29.970 29.762 -0.017 0.000 1.514 58 H HN 0.101 nan 8.280 nan 0.000 0.497 59 L N 5.508 126.822 121.223 0.151 0.000 2.603 59 L HA 0.240 4.580 4.340 -0.000 0.000 0.242 59 L C 1.074 178.003 176.870 0.097 0.000 1.169 59 L CA -0.428 54.502 54.840 0.150 0.000 1.029 59 L CB 0.444 42.559 42.059 0.093 0.000 1.361 59 L HN 0.929 nan 8.230 nan 0.000 0.439 60 T N -1.218 113.399 114.554 0.105 0.000 2.906 60 T HA 0.008 4.358 4.350 -0.000 0.000 0.320 60 T C 1.641 176.374 174.700 0.055 0.000 1.088 60 T CA -0.422 61.720 62.100 0.070 0.000 1.120 60 T CB 0.689 69.597 68.868 0.067 0.000 1.000 60 T HN 0.340 nan 8.240 nan 0.000 0.550 61 L N 2.157 123.404 121.223 0.039 0.000 2.043 61 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 61 L C -0.315 176.569 176.870 0.025 0.000 1.075 61 L CA 2.111 56.968 54.840 0.029 0.000 0.752 61 L CB -2.228 39.845 42.059 0.023 0.000 0.891 61 L HN 0.602 nan 8.230 nan 0.000 0.432 62 P HA -0.179 nan 4.420 nan 0.000 0.215 62 P C 1.598 178.903 177.300 0.008 0.000 1.157 62 P CA 2.446 65.556 63.100 0.017 0.000 0.874 62 P CB -0.018 31.694 31.700 0.020 0.000 0.790 63 E N 0.516 120.734 120.200 0.030 0.000 2.023 63 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 63 E C 2.228 178.840 176.600 0.020 0.000 1.003 63 E CA 1.681 58.103 56.400 0.038 0.000 0.809 63 E CB -1.326 28.449 29.700 0.125 0.000 0.755 63 E HN 0.151 nan 8.360 nan 0.000 0.449 64 R N -0.312 120.213 120.500 0.042 0.000 2.066 64 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 64 R C 2.989 179.288 176.300 -0.002 0.000 1.131 64 R CA 2.184 58.303 56.100 0.031 0.000 0.955 64 R CB -0.374 29.943 30.300 0.029 0.000 0.851 64 R HN 0.443 nan 8.270 nan 0.000 0.432 65 R N 0.087 120.586 120.500 -0.001 0.000 2.075 65 R HA -0.032 4.308 4.340 -0.000 0.000 0.232 65 R C 2.365 178.654 176.300 -0.020 0.000 1.126 65 R CA 1.643 57.739 56.100 -0.007 0.000 0.963 65 R CB -1.928 28.373 30.300 0.002 0.000 0.858 65 R HN 0.566 nan 8.270 nan 0.000 0.435 66 G N -0.249 108.534 108.800 -0.028 0.000 2.422 66 G HA2 -0.203 3.756 3.960 -0.000 0.000 0.218 66 G HA3 -0.203 3.756 3.960 -0.000 0.000 0.218 66 G C 1.794 176.652 174.900 -0.071 0.000 1.146 66 G CA 1.405 46.481 45.100 -0.039 0.000 0.769 66 G HN 0.481 nan 8.290 nan 0.000 0.547 67 T N 0.078 114.564 114.554 -0.114 0.000 2.777 67 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 67 T C 2.472 177.118 174.700 -0.090 0.000 1.040 67 T CA 1.230 63.238 62.100 -0.153 0.000 1.141 67 T CB -0.441 68.285 68.868 -0.236 0.000 0.868 67 T HN 0.332 nan 8.240 nan 0.000 0.444 68 C N 1.568 120.832 119.300 -0.060 0.000 2.413 68 C HA 0.001 4.461 4.460 -0.000 0.000 0.276 68 C C 3.168 178.136 174.990 -0.036 0.000 1.248 68 C CA 0.497 59.489 59.018 -0.043 0.000 1.742 68 C CB -1.377 26.346 27.740 -0.028 0.000 2.017 68 C HN 0.659 nan 8.230 nan 0.000 0.481 69 A N 0.440 123.242 122.820 -0.030 0.000 1.908 69 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 69 A C 1.790 179.362 177.584 -0.020 0.000 1.181 69 A CA 2.275 54.300 52.037 -0.019 0.000 0.627 69 A CB -0.536 18.459 19.000 -0.009 0.000 0.818 69 A HN 0.561 nan 8.150 nan 0.000 0.445 70 D N -1.139 119.245 120.400 -0.028 0.000 2.149 70 D HA -0.088 4.552 4.640 -0.000 0.000 0.201 70 D C 2.118 178.403 176.300 -0.024 0.000 0.972 70 D CA 1.011 54.999 54.000 -0.020 0.000 0.835 70 D CB -0.297 40.489 40.800 -0.023 0.000 0.966 70 D HN 0.497 nan 8.370 nan 0.000 0.476 71 R N 0.754 121.227 120.500 -0.044 0.000 2.062 71 R HA -0.129 4.210 4.340 -0.000 0.000 0.231 71 R C 1.389 177.669 176.300 -0.033 0.000 1.136 71 R CA 1.484 57.553 56.100 -0.052 0.000 0.948 71 R CB 0.015 30.272 30.300 -0.072 0.000 0.845 71 R HN -0.006 nan 8.270 nan 0.000 0.430 72 D N 0.452 120.835 120.400 -0.029 0.000 2.106 72 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 72 D C 1.648 177.940 176.300 -0.014 0.000 0.997 72 D CA 1.186 55.174 54.000 -0.020 0.000 0.834 72 D CB -0.717 40.072 40.800 -0.019 0.000 0.956 72 D HN 0.217 nan 8.370 nan 0.000 0.448 73 N N 0.437 119.128 118.700 -0.015 0.000 2.061 73 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 73 N C 1.939 177.443 175.510 -0.010 0.000 1.030 73 N CA 0.776 53.815 53.050 -0.019 0.000 0.856 73 N CB -0.455 38.019 38.487 -0.021 0.000 1.023 73 N HN 0.177 nan 8.380 nan 0.000 0.424 74 L N -0.168 121.067 121.223 0.020 0.000 2.131 74 L HA -0.121 4.218 4.340 -0.000 0.000 0.210 74 L C 2.086 179.054 176.870 0.163 0.000 1.092 74 L CA 1.141 56.049 54.840 0.112 0.000 0.759 74 L CB -0.567 41.572 42.059 0.132 0.000 0.903 74 L HN 0.186 nan 8.230 nan 0.000 0.435 75 T N -1.588 113.002 114.554 0.059 0.000 2.821 75 T HA -0.191 4.158 4.350 -0.000 0.000 0.267 75 T C 2.189 176.918 174.700 0.049 0.000 1.046 75 T CA 1.220 63.347 62.100 0.046 0.000 1.139 75 T CB -0.181 68.688 68.868 0.001 0.000 0.871 75 T HN 0.163 nan 8.240 nan 0.000 0.454 76 R N 1.149 121.658 120.500 0.015 0.000 2.075 76 R HA -0.030 4.310 4.340 -0.000 0.000 0.230 76 R C 2.616 178.901 176.300 -0.025 0.000 1.140 76 R CA 1.305 57.401 56.100 -0.007 0.000 0.928 76 R CB -0.763 29.522 30.300 -0.025 0.000 0.834 76 R HN 0.331 nan 8.270 nan 0.000 0.429 77 R N -0.240 120.213 120.500 -0.078 0.000 2.103 77 R HA -0.056 4.284 4.340 -0.000 0.000 0.242 77 R C 2.280 178.437 176.300 -0.238 0.000 1.142 77 R CA 1.927 57.907 56.100 -0.200 0.000 0.960 77 R CB -1.211 28.889 30.300 -0.333 0.000 0.858 77 R HN 0.440 nan 8.270 nan 0.000 0.439 78 F N 0.619 120.526 119.950 -0.071 0.000 2.367 78 F HA 0.020 4.546 4.527 -0.001 0.000 0.298 78 F C 2.498 178.348 175.800 0.083 0.000 1.094 78 F CA 0.758 58.733 58.000 -0.041 0.000 1.409 78 F CB -0.289 38.573 39.000 -0.230 0.000 1.064 78 F HN -0.074 nan 8.300 nan 0.000 0.528 79 S N -0.052 115.754 115.700 0.176 0.000 2.368 79 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 79 S C 1.480 176.114 174.600 0.055 0.000 1.030 79 S CA 1.599 59.863 58.200 0.107 0.000 0.999 79 S CB -0.347 62.887 63.200 0.056 0.000 0.844 79 S HN 0.322 nan 8.310 nan 0.000 0.459 80 D N 0.837 121.249 120.400 0.020 0.000 2.310 80 D HA -0.008 4.632 4.640 -0.000 0.000 0.212 80 D C 0.912 177.203 176.300 -0.015 0.000 0.965 80 D CA 0.509 54.503 54.000 -0.010 0.000 0.879 80 D CB -0.104 40.675 40.800 -0.035 0.000 0.921 80 D HN 0.234 nan 8.370 nan 0.000 0.510 81 L N -1.000 120.218 121.223 -0.008 0.000 2.607 81 L HA 0.331 4.671 4.340 -0.000 0.000 0.228 81 L C 1.739 178.499 176.870 -0.184 0.000 1.123 81 L CA 0.293 55.096 54.840 -0.061 0.000 0.890 81 L CB -0.263 41.739 42.059 -0.094 0.000 1.103 81 L HN 0.156 nan 8.230 nan 0.000 0.468 82 G N -1.586 107.142 108.800 -0.119 0.000 2.179 82 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 82 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 82 G C 0.318 175.091 174.900 -0.211 0.000 0.990 82 G CA -0.484 44.508 45.100 -0.181 0.000 0.646 82 G HN 0.184 nan 8.290 nan 0.000 0.517 83 F N 1.691 121.614 119.950 -0.044 0.000 2.418 83 F HA 0.446 4.973 4.527 -0.000 0.000 0.341 83 F C 1.160 176.934 175.800 -0.043 0.000 1.120 83 F CA -0.129 57.834 58.000 -0.063 0.000 1.232 83 F CB 0.657 39.601 39.000 -0.095 0.000 1.175 83 F HN 0.037 nan 8.300 nan 0.000 0.569 84 E N 2.011 122.306 120.200 0.159 0.000 2.070 84 E HA 0.209 4.559 4.350 -0.000 0.000 0.282 84 E C -0.890 175.747 176.600 0.061 0.000 1.104 84 E CA -0.421 56.036 56.400 0.095 0.000 0.876 84 E CB 0.818 30.569 29.700 0.085 0.000 1.055 84 E HN 0.242 nan 8.360 nan 0.000 0.401 85 V N 4.863 124.795 119.914 0.029 0.000 2.488 85 V HA 0.128 4.248 4.120 -0.000 0.000 0.277 85 V C 0.186 176.258 176.094 -0.036 0.000 1.046 85 V CA -0.134 62.137 62.300 -0.048 0.000 0.986 85 V CB 0.654 32.452 31.823 -0.041 0.000 0.989 85 V HN 0.556 nan 8.190 nan 0.000 0.475 86 K N 4.007 124.362 120.400 -0.074 0.000 2.426 86 K HA 0.609 4.929 4.320 -0.000 0.000 0.254 86 K C -1.464 175.035 176.600 -0.169 0.000 0.936 86 K CA -0.467 55.801 56.287 -0.032 0.000 0.801 86 K CB 1.943 34.494 32.500 0.085 0.000 1.139 86 K HN 0.601 nan 8.250 nan 0.000 0.424 87 C N 3.409 122.636 119.300 -0.122 0.000 2.379 87 C HA 0.723 5.183 4.460 -0.000 0.000 0.323 87 C C -0.701 174.216 174.990 -0.122 0.000 1.262 87 C CA -0.836 58.041 59.018 -0.235 0.000 1.581 87 C CB -0.800 26.854 27.740 -0.143 0.000 2.221 87 C HN 0.885 nan 8.230 nan 0.000 0.497 88 F N 1.891 121.781 119.950 -0.100 0.000 2.686 88 F HA 0.718 5.245 4.527 -0.001 0.000 0.311 88 F C -0.680 174.924 175.800 -0.327 0.000 1.128 88 F CA -1.010 56.899 58.000 -0.151 0.000 0.946 88 F CB 1.004 39.948 39.000 -0.093 0.000 1.336 88 F HN 0.502 nan 8.300 nan 0.000 0.457 89 N N -1.030 117.648 118.700 -0.036 0.000 2.471 89 N HA 0.333 5.073 4.740 -0.000 0.000 0.288 89 N C -0.602 174.776 175.510 -0.219 0.000 1.220 89 N CA -0.735 52.156 53.050 -0.265 0.000 0.893 89 N CB 0.828 39.211 38.487 -0.173 0.000 1.256 89 N HN 0.709 nan 8.380 nan 0.000 0.534 90 D N -0.741 119.503 120.400 -0.261 0.000 2.325 90 D HA 0.079 4.719 4.640 -0.000 0.000 0.225 90 D C 0.974 177.243 176.300 -0.052 0.000 1.096 90 D CA -0.016 53.948 54.000 -0.061 0.000 0.844 90 D CB -0.283 40.608 40.800 0.152 0.000 0.925 90 D HN 0.481 nan 8.370 nan 0.000 0.513 91 L N 0.077 121.258 121.223 -0.070 0.000 2.023 91 L HA -0.029 4.310 4.340 -0.000 0.000 0.205 91 L C 1.026 177.882 176.870 -0.024 0.000 1.073 91 L CA 0.836 55.644 54.840 -0.053 0.000 0.745 91 L CB -0.376 41.657 42.059 -0.043 0.000 0.900 91 L HN -0.031 nan 8.230 nan 0.000 0.435 92 K N 1.218 121.604 120.400 -0.022 0.000 2.021 92 K HA 0.205 4.525 4.320 -0.000 0.000 0.238 92 K C 1.020 177.613 176.600 -0.013 0.000 1.149 92 K CA 0.398 56.678 56.287 -0.013 0.000 1.105 92 K CB 0.265 32.754 32.500 -0.017 0.000 1.246 92 K HN 0.104 nan 8.250 nan 0.000 0.307 93 A N 2.603 125.425 122.820 0.004 0.000 1.978 93 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 93 A C 2.119 179.707 177.584 0.006 0.000 1.170 93 A CA 1.667 53.714 52.037 0.016 0.000 0.636 93 A CB -0.303 18.720 19.000 0.038 0.000 0.810 93 A HN 0.783 nan 8.150 nan 0.000 0.448 94 E N -1.042 119.158 120.200 -0.001 0.000 2.112 94 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 94 E C 2.344 178.925 176.600 -0.031 0.000 0.979 94 E CA 1.309 57.703 56.400 -0.010 0.000 0.814 94 E CB -0.117 29.579 29.700 -0.006 0.000 0.762 94 E HN 0.705 nan 8.360 nan 0.000 0.460 95 E N 0.260 120.433 120.200 -0.044 0.000 2.072 95 E HA -0.057 4.293 4.350 -0.000 0.000 0.190 95 E C 2.195 178.704 176.600 -0.152 0.000 0.982 95 E CA 1.170 57.522 56.400 -0.080 0.000 0.803 95 E CB -1.493 28.166 29.700 -0.068 0.000 0.755 95 E HN 0.304 nan 8.360 nan 0.000 0.453 96 L N 0.231 121.368 121.223 -0.144 0.000 2.187 96 L HA 0.146 4.486 4.340 -0.000 0.000 0.213 96 L C 2.921 179.721 176.870 -0.116 0.000 1.100 96 L CA 2.176 56.903 54.840 -0.188 0.000 0.765 96 L CB -1.364 40.681 42.059 -0.024 0.000 0.904 96 L HN 0.526 nan 8.230 nan 0.000 0.437 97 L N -0.788 120.401 121.223 -0.057 0.000 1.976 97 L HA -0.199 4.140 4.340 -0.000 0.000 0.209 97 L C 3.085 179.941 176.870 -0.023 0.000 1.071 97 L CA 1.749 56.574 54.840 -0.026 0.000 0.746 97 L CB -0.558 41.484 42.059 -0.028 0.000 0.890 97 L HN 0.575 nan 8.230 nan 0.000 0.432 98 L N -0.714 120.481 121.223 -0.047 0.000 1.955 98 L HA -0.241 4.099 4.340 -0.000 0.000 0.213 98 L C 2.784 179.652 176.870 -0.004 0.000 1.072 98 L CA 2.717 57.549 54.840 -0.013 0.000 0.755 98 L CB -1.761 40.280 42.059 -0.030 0.000 0.888 98 L HN 0.219 nan 8.230 nan 0.000 0.432 99 K N -0.309 120.009 120.400 -0.138 0.000 2.020 99 K HA -0.121 4.198 4.320 -0.000 0.000 0.212 99 K C 2.453 178.985 176.600 -0.114 0.000 1.050 99 K CA 2.250 58.409 56.287 -0.213 0.000 0.929 99 K CB -1.988 30.137 32.500 -0.625 0.000 0.714 99 K HN 1.152 nan 8.250 nan 0.000 0.443 100 I N 1.265 121.748 120.570 -0.145 0.000 2.194 100 I HA -0.283 3.887 4.170 -0.000 0.000 0.246 100 I C 2.516 178.694 176.117 0.102 0.000 1.093 100 I CA 2.972 64.316 61.300 0.072 0.000 1.355 100 I CB -1.621 36.444 38.000 0.110 0.000 1.046 100 I HN 0.626 nan 8.210 nan 0.000 0.413 101 H N 0.357 119.421 119.070 -0.011 0.000 2.319 101 H HA -0.207 4.349 4.556 -0.001 0.000 0.299 101 H C 2.189 177.519 175.328 0.003 0.000 1.092 101 H CA 2.402 58.442 56.048 -0.013 0.000 1.302 101 H CB -0.225 29.524 29.762 -0.021 0.000 1.373 101 H HN 0.722 nan 8.280 nan 0.000 0.497 102 E N -0.404 119.786 120.200 -0.017 0.000 2.058 102 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 102 E C 2.406 178.996 176.600 -0.017 0.000 0.997 102 E CA 1.637 58.010 56.400 -0.045 0.000 0.801 102 E CB -0.036 29.688 29.700 0.040 0.000 0.746 102 E HN 0.347 nan 8.360 nan 0.000 0.450 103 V N 1.667 121.640 119.914 0.097 0.000 2.407 103 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 103 V C 2.528 178.723 176.094 0.169 0.000 1.055 103 V CA 1.995 64.427 62.300 0.219 0.000 1.049 103 V CB -0.906 31.153 31.823 0.392 0.000 0.662 103 V HN 0.323 nan 8.190 nan 0.000 0.455 104 S N 1.398 117.081 115.700 -0.028 0.000 2.357 104 S HA -0.211 4.258 4.470 -0.000 0.000 0.221 104 S C 2.128 176.655 174.600 -0.123 0.000 1.031 104 S CA 1.738 59.807 58.200 -0.219 0.000 0.982 104 S CB -1.035 61.975 63.200 -0.316 0.000 0.853 104 S HN 0.742 nan 8.310 nan 0.000 0.458 105 T N 0.259 114.694 114.554 -0.198 0.000 2.857 105 T HA 0.111 4.461 4.350 -0.000 0.000 0.266 105 T C 1.011 175.624 174.700 -0.147 0.000 1.048 105 T CA 0.519 62.505 62.100 -0.190 0.000 1.139 105 T CB -1.140 67.536 68.868 -0.320 0.000 0.874 105 T HN 0.280 nan 8.240 nan 0.000 0.455 106 V N 2.470 122.284 119.914 -0.168 0.000 3.061 106 V HA 0.202 4.322 4.120 -0.000 0.000 0.306 106 V C 0.642 176.469 176.094 -0.446 0.000 1.118 106 V CA 0.057 62.219 62.300 -0.230 0.000 1.231 106 V CB 0.926 32.641 31.823 -0.181 0.000 0.956 106 V HN 0.680 nan 8.190 nan 0.000 0.499 107 S N 4.767 120.268 115.700 -0.332 0.000 2.548 107 S HA 0.287 4.757 4.470 -0.000 0.000 0.277 107 S C 0.420 174.771 174.600 -0.416 0.000 1.315 107 S CA -0.388 57.638 58.200 -0.290 0.000 1.050 107 S CB 0.056 63.191 63.200 -0.109 0.000 0.918 107 S HN 0.885 nan 8.310 nan 0.000 0.497 108 H N 3.721 122.808 119.070 0.028 0.000 2.581 108 H HA 0.299 4.855 4.556 -0.000 0.000 0.275 108 H C 1.648 176.985 175.328 0.015 0.000 1.126 108 H CA 0.419 56.480 56.048 0.023 0.000 1.097 108 H CB -0.057 29.715 29.762 0.017 0.000 1.626 108 H HN 0.684 nan 8.280 nan 0.000 0.565 109 A N 1.723 124.603 122.820 0.101 0.000 1.940 109 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 109 A C 1.763 179.437 177.584 0.151 0.000 1.176 109 A CA 1.828 53.931 52.037 0.110 0.000 0.631 109 A CB -0.211 18.839 19.000 0.083 0.000 0.814 109 A HN 0.396 nan 8.150 nan 0.000 0.446 110 D N -0.686 119.788 120.400 0.123 0.000 2.370 110 D HA 0.446 5.086 4.640 -0.000 0.000 0.230 110 D C 0.194 176.576 176.300 0.137 0.000 1.143 110 D CA 0.659 54.758 54.000 0.164 0.000 0.834 110 D CB -0.239 40.620 40.800 0.098 0.000 0.944 110 D HN 0.361 nan 8.370 nan 0.000 0.504 111 A N 0.023 122.850 122.820 0.013 0.000 2.413 111 A HA 0.454 4.774 4.320 -0.000 0.000 0.307 111 A C 0.231 177.582 177.584 -0.388 0.000 1.087 111 A CA -0.690 51.300 52.037 -0.079 0.000 0.750 111 A CB 1.733 20.756 19.000 0.038 0.000 1.296 111 A HN -0.139 nan 8.150 nan 0.000 0.423 112 D N -0.274 119.971 120.400 -0.258 0.000 2.149 112 D HA 0.095 4.735 4.640 -0.000 0.000 0.206 112 D C 0.936 177.129 176.300 -0.178 0.000 0.967 112 D CA 2.085 55.924 54.000 -0.268 0.000 0.848 112 D CB -0.036 40.737 40.800 -0.044 0.000 0.998 112 D HN 0.838 nan 8.370 nan 0.000 0.474 113 C N -1.793 117.460 119.300 -0.078 0.000 3.314 113 C HA 0.763 5.223 4.460 -0.000 0.000 0.344 113 C C -1.546 173.461 174.990 0.027 0.000 1.461 113 C CA -1.373 57.610 59.018 -0.058 0.000 1.249 113 C CB 0.899 28.636 27.740 -0.006 0.000 1.632 113 C HN 0.117 nan 8.230 nan 0.000 0.452 114 F N 1.061 120.846 119.950 -0.276 0.000 2.556 114 F HA 0.805 5.332 4.527 -0.001 0.000 0.314 114 F C -0.999 174.457 175.800 -0.574 0.000 1.106 114 F CA -0.746 57.009 58.000 -0.409 0.000 0.911 114 F CB 1.899 40.521 39.000 -0.629 0.000 1.190 114 F HN 0.698 nan 8.300 nan 0.000 0.448 115 V N 5.015 123.999 119.914 -1.548 0.000 2.604 115 V HA 0.508 4.627 4.120 -0.000 0.000 0.305 115 V C -1.054 173.895 176.094 -1.908 0.000 1.043 115 V CA -0.848 60.501 62.300 -1.586 0.000 0.888 115 V CB 1.624 32.538 31.823 -1.515 0.000 0.995 115 V HN 0.990 nan 8.190 nan 0.000 0.429 116 C N 5.434 123.871 119.300 -1.438 0.000 2.446 116 C HA 0.753 5.213 4.460 -0.000 0.000 0.329 116 C C -0.609 174.121 174.990 -0.434 0.000 1.166 116 C CA -0.289 58.200 59.018 -0.881 0.000 1.341 116 C CB 0.514 27.890 27.740 -0.606 0.000 1.970 116 C HN 0.716 nan 8.230 nan 0.000 0.452 117 V N 6.004 125.720 119.914 -0.330 0.000 2.394 117 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 117 V C -0.361 175.776 176.094 0.073 0.000 1.031 117 V CA -0.399 61.833 62.300 -0.114 0.000 0.881 117 V CB 1.200 32.924 31.823 -0.164 0.000 0.982 117 V HN 0.770 nan 8.190 nan 0.000 0.451 118 F N 6.560 126.531 119.950 0.035 0.000 2.332 118 F HA 0.678 5.204 4.527 -0.001 0.000 0.368 118 F C -0.419 175.451 175.800 0.118 0.000 1.110 118 F CA -0.608 57.450 58.000 0.096 0.000 1.087 118 F CB 0.662 39.674 39.000 0.021 0.000 1.235 118 F HN 0.345 nan 8.300 nan 0.000 0.470 119 L N 5.712 126.828 121.223 -0.178 0.000 2.322 119 L HA 0.720 5.060 4.340 -0.000 0.000 0.279 119 L C 0.021 176.766 176.870 -0.209 0.000 1.036 119 L CA -0.590 54.183 54.840 -0.111 0.000 0.807 119 L CB 1.623 43.617 42.059 -0.109 0.000 1.226 119 L HN 0.670 nan 8.230 nan 0.000 0.433 120 S N -0.312 115.375 115.700 -0.021 0.000 2.794 120 S HA 0.597 5.067 4.470 -0.000 0.000 0.299 120 S C -0.914 173.694 174.600 0.013 0.000 1.179 120 S CA -0.971 57.328 58.200 0.165 0.000 0.838 120 S CB 1.766 65.225 63.200 0.431 0.000 1.206 120 S HN 0.594 nan 8.310 nan 0.000 0.523 121 H N -1.435 117.685 119.070 0.083 0.000 2.651 121 H HA 0.480 5.035 4.556 -0.001 0.000 0.353 121 H C 1.265 176.614 175.328 0.034 0.000 1.178 121 H CA -0.597 55.337 56.048 -0.190 0.000 1.224 121 H CB 1.734 30.930 29.762 -0.944 0.000 1.702 121 H HN 0.837 nan 8.280 nan 0.000 0.550 122 G N -0.001 108.883 108.800 0.139 0.000 2.395 122 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.214 122 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.214 122 G C 1.613 176.658 174.900 0.243 0.000 1.177 122 G CA 0.977 46.178 45.100 0.169 0.000 0.794 122 G HN 0.735 nan 8.290 nan 0.000 0.532 123 E N 0.446 120.839 120.200 0.322 0.000 2.038 123 E HA 0.154 4.504 4.350 -0.000 0.000 0.195 123 E C 1.845 178.577 176.600 0.221 0.000 1.000 123 E CA 1.284 57.827 56.400 0.238 0.000 0.803 123 E CB -1.479 28.328 29.700 0.178 0.000 0.750 123 E HN 1.686 nan 8.360 nan 0.000 0.448 124 G N 1.602 110.634 108.800 0.386 0.000 2.415 124 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.189 124 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.189 124 G C -0.058 174.964 174.900 0.204 0.000 0.317 124 G CA 0.402 45.725 45.100 0.371 0.000 0.991 124 G HN 1.111 nan 8.290 nan 0.000 0.415 125 N N 1.468 120.213 118.700 0.075 0.000 2.354 125 N HA 0.367 5.106 4.740 -0.000 0.000 0.246 125 N C 1.237 176.920 175.510 0.288 0.000 1.285 125 N CA -0.158 52.941 53.050 0.083 0.000 0.925 125 N CB 0.647 39.158 38.487 0.041 0.000 1.174 125 N HN 0.609 nan 8.380 nan 0.000 0.478 126 H N -0.866 118.297 119.070 0.154 0.000 2.421 126 H HA -0.065 4.491 4.556 -0.001 0.000 0.298 126 H C 1.153 176.607 175.328 0.211 0.000 1.087 126 H CA 0.700 56.844 56.048 0.160 0.000 1.330 126 H CB 0.031 29.846 29.762 0.088 0.000 1.388 126 H HN 0.419 nan 8.280 nan 0.000 0.526 127 I N 0.043 120.803 120.570 0.317 0.000 2.202 127 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 127 I C 2.242 178.618 176.117 0.432 0.000 1.091 127 I CA 1.165 62.628 61.300 0.273 0.000 1.368 127 I CB -0.574 37.481 38.000 0.092 0.000 1.058 127 I HN 0.233 nan 8.210 nan 0.000 0.410 128 Y N 1.409 121.901 120.300 0.320 0.000 2.097 128 Y HA -0.303 4.247 4.550 -0.001 0.000 0.282 128 Y C 2.495 178.691 175.900 0.494 0.000 1.152 128 Y CA 1.847 60.198 58.100 0.418 0.000 1.136 128 Y CB -0.586 38.020 38.460 0.243 0.000 0.975 128 Y HN 0.135 nan 8.280 nan 0.000 0.498 129 A N -0.629 122.469 122.820 0.463 0.000 1.908 129 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 129 A C 2.169 179.877 177.584 0.207 0.000 1.181 129 A CA 1.867 54.090 52.037 0.310 0.000 0.627 129 A CB -1.600 17.592 19.000 0.320 0.000 0.818 129 A HN 0.734 nan 8.150 nan 0.000 0.445 130 Y N 0.759 121.138 120.300 0.132 0.000 2.200 130 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 130 Y C 2.052 177.982 175.900 0.050 0.000 1.137 130 Y CA 1.895 60.036 58.100 0.068 0.000 1.163 130 Y CB -0.441 38.064 38.460 0.075 0.000 0.988 130 Y HN 0.422 nan 8.280 nan 0.000 0.518 131 D N 0.031 120.480 120.400 0.082 0.000 2.123 131 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 131 D C 2.253 178.400 176.300 -0.256 0.000 0.992 131 D CA 1.608 55.611 54.000 0.004 0.000 0.833 131 D CB -0.478 40.557 40.800 0.391 0.000 0.954 131 D HN 0.449 nan 8.370 nan 0.000 0.455 132 A N 0.803 123.438 122.820 -0.309 0.000 1.869 132 A HA -0.313 4.006 4.320 -0.000 0.000 0.218 132 A C 2.133 179.447 177.584 -0.451 0.000 1.203 132 A CA 2.462 54.252 52.037 -0.411 0.000 0.638 132 A CB -0.712 18.197 19.000 -0.152 0.000 0.831 132 A HN 0.338 nan 8.150 nan 0.000 0.450 133 K N -0.690 119.500 120.400 -0.350 0.000 2.063 133 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 133 K C 1.823 178.198 176.600 -0.375 0.000 1.048 133 K CA 1.476 57.553 56.287 -0.350 0.000 0.928 133 K CB -0.364 31.974 32.500 -0.271 0.000 0.713 133 K HN 0.446 nan 8.250 nan 0.000 0.442 134 I N 1.737 122.064 120.570 -0.405 0.000 2.315 134 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 134 I C 2.043 178.005 176.117 -0.258 0.000 1.117 134 I CA 1.479 62.585 61.300 -0.325 0.000 1.404 134 I CB -0.933 36.869 38.000 -0.330 0.000 1.071 134 I HN 0.248 nan 8.210 nan 0.000 0.419 135 E N 0.950 120.981 120.200 -0.281 0.000 2.077 135 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 135 E C 2.337 178.720 176.600 -0.361 0.000 0.989 135 E CA 1.218 57.458 56.400 -0.267 0.000 0.800 135 E CB -0.076 29.482 29.700 -0.236 0.000 0.746 135 E HN 0.432 nan 8.360 nan 0.000 0.452 136 I N 0.986 121.243 120.570 -0.521 0.000 2.202 136 I HA -0.285 3.884 4.170 -0.000 0.000 0.242 136 I C 2.596 178.495 176.117 -0.363 0.000 1.091 136 I CA 1.095 62.078 61.300 -0.528 0.000 1.368 136 I CB -0.226 37.381 38.000 -0.656 0.000 1.058 136 I HN 0.098 nan 8.210 nan 0.000 0.410 137 Q N 0.115 119.729 119.800 -0.311 0.000 2.197 137 Q HA -0.253 4.087 4.340 -0.000 0.000 0.207 137 Q C 2.287 178.172 176.000 -0.192 0.000 0.984 137 Q CA 2.484 58.141 55.803 -0.242 0.000 0.869 137 Q CB -0.150 28.465 28.738 -0.206 0.000 0.906 137 Q HN 0.712 nan 8.270 nan 0.000 0.426 138 T N -1.691 112.765 114.554 -0.163 0.000 2.814 138 T HA -0.032 4.318 4.350 -0.000 0.000 0.254 138 T C 1.920 176.588 174.700 -0.053 0.000 1.037 138 T CA 0.401 62.443 62.100 -0.096 0.000 1.143 138 T CB -0.574 68.256 68.868 -0.063 0.000 0.866 138 T HN 0.137 nan 8.240 nan 0.000 0.431 139 L N 1.923 123.127 121.223 -0.032 0.000 1.976 139 L HA -0.203 4.137 4.340 -0.000 0.000 0.223 139 L C 3.349 180.333 176.870 0.190 0.000 1.081 139 L CA 2.447 57.376 54.840 0.148 0.000 0.784 139 L CB -1.609 40.532 42.059 0.135 0.000 0.896 139 L HN 0.556 nan 8.230 nan 0.000 0.438 140 T N -2.904 111.539 114.554 -0.184 0.000 2.759 140 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 140 T C 1.843 176.519 174.700 -0.040 0.000 1.042 140 T CA 1.179 63.040 62.100 -0.399 0.000 1.140 140 T CB -1.148 67.288 68.868 -0.720 0.000 0.864 140 T HN 0.476 nan 8.240 nan 0.000 0.455 141 G N 1.173 109.921 108.800 -0.086 0.000 2.443 141 G HA2 0.036 3.996 3.960 -0.000 0.000 0.219 141 G HA3 0.036 3.996 3.960 -0.000 0.000 0.219 141 G C 1.507 176.381 174.900 -0.043 0.000 1.131 141 G CA 0.406 45.463 45.100 -0.072 0.000 0.775 141 G HN 0.532 nan 8.290 nan 0.000 0.547 142 L N -0.978 120.198 121.223 -0.079 0.000 2.191 142 L HA 0.069 4.409 4.340 -0.000 0.000 0.212 142 L C 1.816 178.385 176.870 -0.501 0.000 1.103 142 L CA 0.770 55.391 54.840 -0.364 0.000 0.769 142 L CB -0.191 41.482 42.059 -0.643 0.000 0.908 142 L HN 0.203 nan 8.230 nan 0.000 0.438 143 F N -0.908 119.096 119.950 0.090 0.000 2.682 143 F HA 0.190 4.716 4.527 -0.001 0.000 0.308 143 F C 1.002 176.897 175.800 0.159 0.000 1.093 143 F CA -0.606 57.426 58.000 0.053 0.000 1.244 143 F CB 0.020 39.036 39.000 0.027 0.000 1.052 143 F HN -0.228 nan 8.300 nan 0.000 0.573 144 K N 0.595 121.212 120.400 0.362 0.000 2.527 144 K HA 0.046 4.366 4.320 -0.000 0.000 0.278 144 K C 1.565 178.225 176.600 0.099 0.000 0.981 144 K CA 0.439 56.908 56.287 0.303 0.000 1.009 144 K CB 0.508 33.094 32.500 0.143 0.000 0.895 144 K HN 0.292 nan 8.250 nan 0.000 0.493 145 G N 2.235 111.082 108.800 0.079 0.000 2.507 145 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.221 145 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.221 145 G C 1.374 176.173 174.900 -0.167 0.000 1.119 145 G CA 1.534 46.612 45.100 -0.037 0.000 0.751 145 G HN 0.870 nan 8.290 nan 0.000 0.574 146 D N 0.686 121.025 120.400 -0.100 0.000 2.219 146 D HA -0.016 4.624 4.640 -0.000 0.000 0.205 146 D C 2.273 178.463 176.300 -0.184 0.000 0.970 146 D CA 1.442 55.365 54.000 -0.127 0.000 0.851 146 D CB -0.235 40.538 40.800 -0.044 0.000 0.943 146 D HN 0.333 nan 8.370 nan 0.000 0.488 147 K N -1.510 118.796 120.400 -0.157 0.000 2.354 147 K HA 0.235 4.555 4.320 -0.000 0.000 0.194 147 K C 0.097 176.593 176.600 -0.174 0.000 1.038 147 K CA 0.052 56.253 56.287 -0.143 0.000 1.052 147 K CB 0.700 33.129 32.500 -0.119 0.000 0.861 147 K HN 0.435 nan 8.250 nan 0.000 0.535 148 C N 1.680 120.850 119.300 -0.218 0.000 3.362 148 C HA 0.318 4.778 4.460 -0.000 0.000 0.276 148 C C 1.136 176.068 174.990 -0.098 0.000 1.102 148 C CA -0.678 58.267 59.018 -0.121 0.000 1.361 148 C CB -1.074 26.610 27.740 -0.093 0.000 1.822 148 C HN 0.496 nan 8.230 nan 0.000 0.538 149 H N 0.800 119.894 119.070 0.039 0.000 2.353 149 H HA -0.095 4.461 4.556 -0.000 0.000 0.300 149 H C 2.237 177.603 175.328 0.063 0.000 1.090 149 H CA 2.372 58.447 56.048 0.046 0.000 1.327 149 H CB 0.270 30.054 29.762 0.036 0.000 1.383 149 H HN 0.593 nan 8.280 nan 0.000 0.508 150 S N 0.120 115.947 115.700 0.213 0.000 2.440 150 S HA -0.100 4.370 4.470 -0.000 0.000 0.238 150 S C 1.685 176.372 174.600 0.145 0.000 1.010 150 S CA 0.948 59.264 58.200 0.192 0.000 0.972 150 S CB -0.055 63.291 63.200 0.242 0.000 0.774 150 S HN 0.322 nan 8.310 nan 0.000 0.501 151 L N 1.210 122.479 121.223 0.076 0.000 2.640 151 L HA 0.211 4.550 4.340 -0.000 0.000 0.230 151 L C -0.168 176.690 176.870 -0.020 0.000 1.123 151 L CA -0.192 54.633 54.840 -0.025 0.000 0.900 151 L CB 0.270 42.244 42.059 -0.141 0.000 1.146 151 L HN 0.056 nan 8.230 nan 0.000 0.484 152 V N 1.442 121.372 119.914 0.028 0.000 2.509 152 V HA 0.119 4.239 4.120 -0.000 0.000 0.297 152 V C 1.431 177.560 176.094 0.058 0.000 1.014 152 V CA 1.357 63.679 62.300 0.037 0.000 1.127 152 V CB 0.123 31.986 31.823 0.067 0.000 0.925 152 V HN 0.674 nan 8.190 nan 0.000 0.480 153 G N 4.208 113.046 108.800 0.065 0.000 2.199 153 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.254 153 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.254 153 G C 0.176 175.173 174.900 0.163 0.000 0.982 153 G CA 0.136 45.313 45.100 0.128 0.000 0.632 153 G HN 0.620 nan 8.290 nan 0.000 0.529 154 K N 1.259 121.673 120.400 0.023 0.000 2.130 154 K HA 0.508 4.828 4.320 -0.000 0.000 0.268 154 K C -2.779 173.657 176.600 -0.272 0.000 0.983 154 K CA -2.059 54.169 56.287 -0.097 0.000 0.893 154 K CB 1.789 34.219 32.500 -0.116 0.000 1.066 154 K HN -0.005 nan 8.250 nan 0.000 0.450 155 P HA 0.070 nan 4.420 nan 0.000 0.271 155 P C -1.298 175.771 177.300 -0.385 0.000 1.220 155 P CA -0.284 62.483 63.100 -0.554 0.000 0.768 155 P CB 0.430 31.692 31.700 -0.731 0.000 0.848 156 K N 3.558 123.709 120.400 -0.416 0.000 2.367 156 K HA 0.488 4.807 4.320 -0.000 0.000 0.263 156 K C -0.458 175.989 176.600 -0.255 0.000 1.000 156 K CA -0.113 55.930 56.287 -0.407 0.000 0.891 156 K CB 0.841 32.957 32.500 -0.640 0.000 1.117 156 K HN 0.375 nan 8.250 nan 0.000 0.443 157 I N 4.088 124.401 120.570 -0.429 0.000 2.330 157 I HA 0.330 4.500 4.170 -0.000 0.000 0.289 157 I C -0.865 174.940 176.117 -0.520 0.000 1.001 157 I CA -0.698 60.413 61.300 -0.315 0.000 1.193 157 I CB 0.529 38.306 38.000 -0.373 0.000 1.345 157 I HN 0.379 nan 8.210 nan 0.000 0.461 158 F N 6.955 126.858 119.950 -0.078 0.000 2.411 158 F HA 0.506 5.033 4.527 -0.000 0.000 0.352 158 F C 0.109 175.854 175.800 -0.092 0.000 1.123 158 F CA -0.535 57.406 58.000 -0.099 0.000 1.044 158 F CB 1.113 40.091 39.000 -0.037 0.000 1.135 158 F HN 0.223 nan 8.300 nan 0.000 0.461 159 I N 5.355 125.957 120.570 0.054 0.000 2.328 159 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 159 I C -0.605 175.610 176.117 0.163 0.000 1.012 159 I CA -0.125 61.245 61.300 0.117 0.000 1.195 159 I CB 0.883 38.969 38.000 0.144 0.000 1.350 159 I HN 0.443 nan 8.210 nan 0.000 0.464 160 I N 6.155 126.802 120.570 0.128 0.000 2.382 160 I HA 0.219 4.389 4.170 -0.000 0.000 0.285 160 I C 0.053 176.285 176.117 0.191 0.000 1.007 160 I CA -0.396 61.010 61.300 0.176 0.000 1.142 160 I CB 1.407 39.446 38.000 0.065 0.000 1.289 160 I HN 0.553 nan 8.210 nan 0.000 0.453 161 Q N 6.068 126.041 119.800 0.287 0.000 2.402 161 Q HA 0.469 4.808 4.340 -0.000 0.000 0.238 161 Q C -0.127 176.024 176.000 0.252 0.000 1.126 161 Q CA -0.534 55.395 55.803 0.209 0.000 0.904 161 Q CB 0.839 29.695 28.738 0.197 0.000 1.357 161 Q HN 0.783 nan 8.270 nan 0.000 0.491 162 A N 3.021 125.932 122.820 0.153 0.000 2.445 162 A HA 0.401 4.721 4.320 -0.000 0.000 0.242 162 A C 0.083 177.769 177.584 0.170 0.000 1.075 162 A CA -0.314 51.809 52.037 0.143 0.000 0.777 162 A CB 0.004 19.045 19.000 0.068 0.000 1.013 162 A HN 0.961 nan 8.150 nan 0.000 0.493 199 T N -2.200 112.014 114.554 -0.567 0.000 2.590 199 T HA 0.734 5.084 4.350 -0.000 0.000 0.282 199 T C -1.162 173.459 174.700 -0.133 0.000 0.989 199 T CA -0.255 61.705 62.100 -0.235 0.000 1.091 199 T CB 1.625 70.426 68.868 -0.113 0.000 1.460 199 T HN 0.746 nan 8.240 nan 0.000 0.499 200 L N 0.619 121.789 121.223 -0.087 0.000 2.470 200 L HA 0.672 5.011 4.340 -0.000 0.000 0.256 200 L C -2.014 174.795 176.870 -0.101 0.000 1.357 200 L CA -0.609 54.187 54.840 -0.073 0.000 0.902 200 L CB 0.823 42.836 42.059 -0.077 0.000 1.121 200 L HN 0.957 nan 8.230 nan 0.000 0.507 201 P HA 0.962 nan 4.420 nan 0.000 0.305 201 P C -1.422 175.716 177.300 -0.269 0.000 1.390 201 P CA -0.328 62.636 63.100 -0.227 0.000 1.054 201 P CB 2.203 33.715 31.700 -0.314 0.000 1.335 202 A N 0.122 122.708 122.820 -0.389 0.000 2.479 202 A HA 1.061 5.381 4.320 -0.000 0.000 0.296 202 A C 0.084 177.369 177.584 -0.499 0.000 1.121 202 A CA -0.300 51.553 52.037 -0.307 0.000 0.743 202 A CB 1.510 20.412 19.000 -0.163 0.000 1.323 202 A HN 1.925 nan 8.150 nan 0.000 0.415 203 G N -1.302 107.435 108.800 -0.104 0.000 2.306 203 G HA2 0.582 4.542 3.960 -0.000 0.000 0.340 203 G HA3 0.582 4.542 3.960 -0.000 0.000 0.340 203 G C -0.387 174.815 174.900 0.504 0.000 1.630 203 G CA 0.013 45.294 45.100 0.302 0.000 0.937 203 G HN 2.043 nan 8.290 nan 0.000 0.693 204 A N 1.511 124.533 122.820 0.337 0.000 2.425 204 A HA 0.592 4.911 4.320 -0.000 0.000 0.249 204 A C 1.105 178.812 177.584 0.205 0.000 1.084 204 A CA 1.043 53.224 52.037 0.239 0.000 0.781 204 A CB 0.030 19.126 19.000 0.161 0.000 1.019 204 A HN 1.715 nan 8.150 nan 0.000 0.490 205 D N -0.785 119.726 120.400 0.186 0.000 2.981 205 D HA -0.169 4.470 4.640 -0.000 0.000 0.223 205 D C -0.660 175.600 176.300 -0.067 0.000 1.151 205 D CA 1.327 55.378 54.000 0.085 0.000 0.827 205 D CB -1.776 39.045 40.800 0.036 0.000 1.101 205 D HN 0.460 nan 8.370 nan 0.000 0.426 206 F N 0.052 120.058 119.950 0.095 0.000 2.422 206 F HA 0.508 5.034 4.527 -0.000 0.000 0.333 206 F C 0.460 176.330 175.800 0.116 0.000 1.095 206 F CA -0.967 57.104 58.000 0.118 0.000 1.038 206 F CB 1.357 40.433 39.000 0.126 0.000 1.156 206 F HN -0.129 nan 8.300 nan 0.000 0.483 207 L N 5.671 127.090 121.223 0.326 0.000 2.372 207 L HA 0.525 4.865 4.340 -0.000 0.000 0.273 207 L C -1.370 175.651 176.870 0.252 0.000 0.989 207 L CA -0.678 54.313 54.840 0.251 0.000 0.841 207 L CB 1.052 43.207 42.059 0.160 0.000 1.225 207 L HN 0.393 nan 8.230 nan 0.000 0.414 208 M N 4.921 124.631 119.600 0.184 0.000 2.088 208 M HA 0.412 4.892 4.480 -0.000 0.000 0.346 208 M C -0.972 175.217 176.300 -0.186 0.000 1.111 208 M CA -0.189 55.085 55.300 -0.044 0.000 1.017 208 M CB 0.777 33.300 32.600 -0.129 0.000 1.568 208 M HN 0.525 nan 8.290 nan 0.000 0.445 209 C N 4.538 123.694 119.300 -0.240 0.000 2.345 209 C HA 0.694 5.154 4.460 -0.000 0.000 0.323 209 C C -0.704 174.139 174.990 -0.246 0.000 1.276 209 C CA -0.934 58.048 59.018 -0.061 0.000 1.543 209 C CB 0.040 27.890 27.740 0.182 0.000 2.211 209 C HN 0.713 nan 8.230 nan 0.000 0.493 210 Y N 1.248 121.603 120.300 0.091 0.000 2.341 210 Y HA 0.308 4.858 4.550 -0.000 0.000 0.338 210 Y C 1.583 177.214 175.900 -0.447 0.000 0.965 210 Y CA -0.590 57.448 58.100 -0.104 0.000 1.108 210 Y CB 1.519 39.937 38.460 -0.069 0.000 1.180 210 Y HN 0.799 nan 8.280 nan 0.000 0.458 211 S N 1.185 116.512 115.700 -0.621 0.000 2.440 211 S HA -0.092 4.378 4.470 -0.000 0.000 0.240 211 S C 0.473 174.837 174.600 -0.393 0.000 1.014 211 S CA 1.153 58.693 58.200 -1.100 0.000 0.980 211 S CB -0.254 62.629 63.200 -0.528 0.000 0.775 211 S HN 0.546 nan 8.310 nan 0.000 0.499 212 V N -0.181 119.648 119.914 -0.142 0.000 2.882 212 V HA 0.674 4.793 4.120 -0.000 0.000 0.295 212 V C -0.274 175.791 176.094 -0.049 0.000 1.273 212 V CA -0.625 61.650 62.300 -0.041 0.000 0.949 212 V CB 1.216 33.050 31.823 0.018 0.000 1.071 212 V HN 0.605 nan 8.190 nan 0.000 0.432 213 A N 4.860 127.627 122.820 -0.088 0.000 2.366 213 A HA 0.564 4.884 4.320 -0.000 0.000 0.250 213 A C 0.302 177.871 177.584 -0.026 0.000 1.099 213 A CA -0.200 51.754 52.037 -0.138 0.000 0.794 213 A CB 0.079 18.898 19.000 -0.303 0.000 1.056 213 A HN 0.913 nan 8.150 nan 0.000 0.499 214 E N 0.370 120.544 120.200 -0.044 0.000 2.491 214 E HA 0.269 4.619 4.350 -0.000 0.000 0.250 214 E C 0.973 177.662 176.600 0.149 0.000 1.061 214 E CA 1.480 57.883 56.400 0.005 0.000 0.942 214 E CB -0.174 29.502 29.700 -0.040 0.000 0.957 214 E HN 1.409 nan 8.360 nan 0.000 0.480 215 G N 3.499 112.364 108.800 0.107 0.000 2.256 215 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.272 215 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.272 215 G C -0.428 174.508 174.900 0.060 0.000 1.076 215 G CA 0.038 45.178 45.100 0.067 0.000 0.882 215 G HN 0.476 nan 8.290 nan 0.000 0.497 216 Y N -1.576 118.717 120.300 -0.011 0.000 2.587 216 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 216 Y C 1.156 177.063 175.900 0.013 0.000 1.065 216 Y CA -0.531 57.573 58.100 0.006 0.000 1.126 216 Y CB 0.939 39.406 38.460 0.012 0.000 1.279 216 Y HN 0.575 nan 8.280 nan 0.000 0.489 217 Y N -0.436 119.939 120.300 0.124 0.000 2.457 217 Y HA 0.519 5.069 4.550 -0.000 0.000 0.341 217 Y C 0.270 176.222 175.900 0.086 0.000 1.240 217 Y CA -0.501 57.645 58.100 0.076 0.000 1.437 217 Y CB -0.415 38.080 38.460 0.058 0.000 1.328 217 Y HN 0.788 nan 8.280 nan 0.000 0.588 218 S N 0.389 116.105 115.700 0.026 0.000 2.746 218 S HA 0.583 5.053 4.470 -0.000 0.000 0.273 218 S C -0.112 174.421 174.600 -0.112 0.000 1.172 218 S CA -0.111 58.082 58.200 -0.011 0.000 1.116 218 S CB -0.972 62.240 63.200 0.021 0.000 1.057 218 S HN 2.287 nan 8.310 nan 0.000 0.483 219 H N 0.315 119.216 119.070 -0.282 0.000 3.016 219 H HA 0.677 5.232 4.556 -0.000 0.000 0.345 219 H C 0.987 176.105 175.328 -0.350 0.000 1.066 219 H CA 0.538 56.289 56.048 -0.494 0.000 1.390 219 H CB -0.011 28.989 29.762 -1.271 0.000 1.344 219 H HN 1.459 nan 8.280 nan 0.000 0.605 220 R N 2.372 122.717 120.500 -0.258 0.000 2.623 220 R HA 0.286 4.625 4.340 -0.000 0.000 0.271 220 R C 0.550 176.745 176.300 -0.176 0.000 1.043 220 R CA 0.400 56.410 56.100 -0.149 0.000 1.083 220 R CB -0.633 29.618 30.300 -0.081 0.000 0.974 220 R HN 1.071 nan 8.270 nan 0.000 0.436 221 E N 0.732 120.866 120.200 -0.110 0.000 2.508 221 E HA 0.062 4.412 4.350 -0.000 0.000 0.266 221 E C 0.641 177.206 176.600 -0.059 0.000 1.010 221 E CA 1.522 57.868 56.400 -0.090 0.000 0.955 221 E CB 0.626 30.272 29.700 -0.091 0.000 0.946 221 E HN 0.882 nan 8.360 nan 0.000 0.454 222 T N -0.158 114.379 114.554 -0.028 0.000 2.910 222 T HA 0.320 4.670 4.350 -0.000 0.000 0.287 222 T C 0.990 175.697 174.700 0.011 0.000 1.050 222 T CA -0.316 61.789 62.100 0.007 0.000 1.011 222 T CB 0.937 69.835 68.868 0.049 0.000 1.195 222 T HN 0.518 nan 8.240 nan 0.000 0.540 223 V N -0.007 119.919 119.914 0.020 0.000 2.720 223 V HA 0.102 4.222 4.120 -0.000 0.000 0.256 223 V C 2.233 178.338 176.094 0.017 0.000 1.082 223 V CA 2.178 64.487 62.300 0.015 0.000 1.101 223 V CB -2.086 29.747 31.823 0.018 0.000 0.693 223 V HN 0.987 nan 8.190 nan 0.000 0.479 224 N N -0.170 118.549 118.700 0.033 0.000 2.424 224 N HA 0.467 5.207 4.740 -0.000 0.000 0.178 224 N C 1.385 176.918 175.510 0.039 0.000 1.060 224 N CA 1.445 54.517 53.050 0.038 0.000 0.901 224 N CB 0.174 38.695 38.487 0.057 0.000 0.979 224 N HN 1.596 nan 8.380 nan 0.000 0.451 225 G N -1.420 107.403 108.800 0.037 0.000 2.318 225 G HA2 0.356 4.315 3.960 -0.000 0.000 0.367 225 G HA3 0.356 4.315 3.960 -0.000 0.000 0.367 225 G C -0.546 174.391 174.900 0.063 0.000 1.260 225 G CA 0.187 45.306 45.100 0.031 0.000 1.055 225 G HN 1.503 nan 8.290 nan 0.000 0.484 226 S N -0.720 115.030 115.700 0.084 0.000 2.472 226 S HA 0.540 5.010 4.470 -0.000 0.000 0.303 226 S C 0.972 175.740 174.600 0.280 0.000 1.099 226 S CA 0.319 58.594 58.200 0.125 0.000 1.077 226 S CB 1.348 64.599 63.200 0.085 0.000 1.031 226 S HN 1.005 nan 8.310 nan 0.000 0.487 227 W N 2.014 123.358 121.300 0.074 0.000 2.269 227 W HA -0.262 4.398 4.660 -0.001 0.000 0.336 227 W C 2.052 178.635 176.519 0.106 0.000 1.333 227 W CA 1.852 59.246 57.345 0.081 0.000 1.299 227 W CB -1.591 27.926 29.460 0.096 0.000 1.126 227 W HN 1.005 nan 8.180 nan 0.000 0.474 228 Y N 0.171 120.638 120.300 0.278 0.000 2.114 228 Y HA -0.236 4.313 4.550 -0.000 0.000 0.284 228 Y C 2.394 178.361 175.900 0.111 0.000 1.143 228 Y CA 2.129 60.330 58.100 0.169 0.000 1.135 228 Y CB -0.800 37.749 38.460 0.149 0.000 0.980 228 Y HN -0.232 nan 8.280 nan 0.000 0.499 229 I N 0.389 121.044 120.570 0.142 0.000 2.315 229 I HA -0.252 3.918 4.170 -0.000 0.000 0.248 229 I C 2.206 178.299 176.117 -0.041 0.000 1.117 229 I CA 1.162 62.467 61.300 0.007 0.000 1.404 229 I CB -1.382 36.670 38.000 0.087 0.000 1.071 229 I HN 0.380 nan 8.210 nan 0.000 0.419 230 Q N 0.777 120.591 119.800 0.022 0.000 1.967 230 Q HA -0.204 4.135 4.340 -0.000 0.000 0.202 230 Q C 1.907 177.876 176.000 -0.053 0.000 0.985 230 Q CA 1.590 57.395 55.803 0.003 0.000 0.839 230 Q CB -0.559 28.214 28.738 0.058 0.000 0.906 230 Q HN 0.473 nan 8.270 nan 0.000 0.423 231 D N 0.739 121.106 120.400 -0.055 0.000 2.123 231 D HA -0.149 4.491 4.640 -0.000 0.000 0.196 231 D C 2.088 178.297 176.300 -0.153 0.000 0.992 231 D CA 0.655 54.601 54.000 -0.091 0.000 0.833 231 D CB -0.269 40.492 40.800 -0.065 0.000 0.954 231 D HN 0.097 nan 8.370 nan 0.000 0.455 232 L N 0.706 121.773 121.223 -0.260 0.000 1.989 232 L HA -0.181 4.159 4.340 -0.000 0.000 0.211 232 L C 2.335 179.082 176.870 -0.205 0.000 1.071 232 L CA 1.692 56.353 54.840 -0.298 0.000 0.749 232 L CB -0.859 40.936 42.059 -0.440 0.000 0.890 232 L HN 0.050 nan 8.230 nan 0.000 0.431 233 C N -0.133 119.064 119.300 -0.170 0.000 2.413 233 C HA -0.178 4.282 4.460 -0.000 0.000 0.277 233 C C 2.692 177.597 174.990 -0.141 0.000 1.265 233 C CA 1.176 60.101 59.018 -0.154 0.000 1.752 233 C CB -0.923 26.754 27.740 -0.105 0.000 1.998 233 C HN 0.715 nan 8.230 nan 0.000 0.489 234 E N 0.154 120.285 120.200 -0.115 0.000 2.012 234 E HA -0.227 4.122 4.350 -0.000 0.000 0.197 234 E C 2.225 178.759 176.600 -0.110 0.000 1.007 234 E CA 1.436 57.775 56.400 -0.103 0.000 0.816 234 E CB -0.156 29.497 29.700 -0.079 0.000 0.762 234 E HN 0.375 nan 8.360 nan 0.000 0.451 235 M N 0.465 120.021 119.600 -0.073 0.000 2.108 235 M HA -0.216 4.264 4.480 -0.000 0.000 0.257 235 M C 2.459 178.736 176.300 -0.038 0.000 1.071 235 M CA 1.378 56.683 55.300 0.008 0.000 1.093 235 M CB -1.091 31.510 32.600 0.003 0.000 1.345 235 M HN 0.275 nan 8.290 nan 0.000 0.403 236 L N -0.811 120.342 121.223 -0.116 0.000 2.046 236 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 236 L C 2.697 179.483 176.870 -0.141 0.000 1.077 236 L CA 1.385 56.139 54.840 -0.145 0.000 0.747 236 L CB -1.362 40.526 42.059 -0.285 0.000 0.896 236 L HN 0.390 nan 8.230 nan 0.000 0.432 237 G N -0.096 108.608 108.800 -0.159 0.000 2.421 237 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.216 237 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.216 237 G C 1.715 176.501 174.900 -0.190 0.000 1.171 237 G CA 0.993 46.000 45.100 -0.154 0.000 0.775 237 G HN 0.268 nan 8.290 nan 0.000 0.543 238 K N -1.009 119.212 120.400 -0.298 0.000 2.044 238 K HA 0.045 4.365 4.320 -0.000 0.000 0.204 238 K C 1.509 177.753 176.600 -0.593 0.000 1.049 238 K CA 0.828 56.779 56.287 -0.559 0.000 0.945 238 K CB -0.043 31.907 32.500 -0.916 0.000 0.724 238 K HN 0.420 nan 8.250 nan 0.000 0.440 239 Y N -0.951 119.329 120.300 -0.034 0.000 2.557 239 Y HA 0.316 4.865 4.550 -0.000 0.000 0.247 239 Y C 1.651 177.555 175.900 0.008 0.000 1.164 239 Y CA -0.224 57.867 58.100 -0.014 0.000 1.218 239 Y CB 0.239 38.678 38.460 -0.035 0.000 1.210 239 Y HN 0.123 nan 8.280 nan 0.000 0.529 240 G N 0.764 109.617 108.800 0.089 0.000 2.513 240 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.219 240 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.219 240 G C 1.774 176.779 174.900 0.176 0.000 1.160 240 G CA 1.800 46.965 45.100 0.108 0.000 0.767 240 G HN 0.461 nan 8.290 nan 0.000 0.571 241 S N 0.341 116.127 115.700 0.143 0.000 2.425 241 S HA 0.021 4.490 4.470 -0.000 0.000 0.225 241 S C 2.484 177.199 174.600 0.191 0.000 1.024 241 S CA 1.248 59.551 58.200 0.172 0.000 0.951 241 S CB -0.089 63.210 63.200 0.166 0.000 0.796 241 S HN 0.379 nan 8.310 nan 0.000 0.498 242 S N 2.681 118.507 115.700 0.209 0.000 2.325 242 S HA 0.186 4.655 4.470 -0.000 0.000 0.213 242 S C 0.858 175.595 174.600 0.227 0.000 1.031 242 S CA 0.445 58.798 58.200 0.255 0.000 0.984 242 S CB -0.704 62.653 63.200 0.261 0.000 0.939 242 S HN 0.374 nan 8.310 nan 0.000 0.438 243 L N 2.089 123.388 121.223 0.126 0.000 2.418 243 L HA 0.302 4.642 4.340 -0.000 0.000 0.265 243 L C 0.743 177.432 176.870 -0.302 0.000 1.143 243 L CA -0.559 54.271 54.840 -0.017 0.000 0.809 243 L CB 0.275 42.290 42.059 -0.072 0.000 1.124 243 L HN 0.233 nan 8.230 nan 0.000 0.456 244 E N 1.086 120.986 120.200 -0.500 0.000 2.415 244 E HA -0.120 4.230 4.350 -0.000 0.000 0.263 244 E C 0.505 176.931 176.600 -0.290 0.000 0.995 244 E CA 0.176 56.172 56.400 -0.674 0.000 0.915 244 E CB 0.609 30.067 29.700 -0.403 0.000 0.951 244 E HN 0.436 nan 8.360 nan 0.000 0.449 245 F N 3.539 123.261 119.950 -0.379 0.000 2.154 245 F HA -0.264 4.262 4.527 -0.000 0.000 0.301 245 F C 2.429 178.064 175.800 -0.276 0.000 1.087 245 F CA 2.338 60.200 58.000 -0.230 0.000 1.274 245 F CB -0.307 38.608 39.000 -0.142 0.000 1.009 245 F HN 0.601 nan 8.300 nan 0.000 0.485 246 T N -2.361 112.029 114.554 -0.273 0.000 2.951 246 T HA -0.025 4.325 4.350 -0.000 0.000 0.268 246 T C 1.986 176.457 174.700 -0.381 0.000 1.073 246 T CA 1.261 63.056 62.100 -0.508 0.000 1.134 246 T CB -0.977 67.754 68.868 -0.228 0.000 0.884 246 T HN 0.406 nan 8.240 nan 0.000 0.479 247 E N 1.723 121.782 120.200 -0.236 0.000 2.031 247 E HA 0.067 4.417 4.350 -0.000 0.000 0.193 247 E C 2.104 178.558 176.600 -0.244 0.000 0.994 247 E CA 1.286 57.581 56.400 -0.175 0.000 0.800 247 E CB -1.100 28.513 29.700 -0.144 0.000 0.752 247 E HN 0.625 nan 8.360 nan 0.000 0.447 248 L N -0.334 120.698 121.223 -0.318 0.000 2.042 248 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 248 L C 2.757 179.389 176.870 -0.396 0.000 1.076 248 L CA 1.427 56.067 54.840 -0.333 0.000 0.749 248 L CB -0.142 41.720 42.059 -0.329 0.000 0.893 248 L HN 0.401 nan 8.230 nan 0.000 0.432 249 L N -1.059 119.806 121.223 -0.596 0.000 2.141 249 L HA -0.200 4.139 4.340 -0.000 0.000 0.209 249 L C 2.423 179.204 176.870 -0.148 0.000 1.094 249 L CA 1.537 56.073 54.840 -0.507 0.000 0.763 249 L CB -0.799 40.721 42.059 -0.899 0.000 0.908 249 L HN 0.252 nan 8.230 nan 0.000 0.437 250 T N 0.007 114.515 114.554 -0.076 0.000 2.833 250 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 250 T C 1.852 176.552 174.700 0.000 0.000 1.054 250 T CA 0.875 63.027 62.100 0.088 0.000 1.135 250 T CB -0.053 68.870 68.868 0.091 0.000 0.869 250 T HN 0.025 nan 8.240 nan 0.000 0.466 251 L N 0.932 122.108 121.223 -0.079 0.000 2.056 251 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 251 L C 2.618 179.459 176.870 -0.047 0.000 1.078 251 L CA 1.164 55.957 54.840 -0.079 0.000 0.749 251 L CB -1.301 40.681 42.059 -0.129 0.000 0.901 251 L HN 0.151 nan 8.230 nan 0.000 0.433 252 V N -0.001 119.874 119.914 -0.065 0.000 2.392 252 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 252 V C 2.339 178.462 176.094 0.049 0.000 1.059 252 V CA 1.443 63.716 62.300 -0.045 0.000 1.051 252 V CB -0.719 31.030 31.823 -0.123 0.000 0.658 252 V HN 0.452 nan 8.190 nan 0.000 0.455 253 N N 0.347 119.097 118.700 0.083 0.000 2.043 253 N HA -0.193 4.547 4.740 -0.000 0.000 0.193 253 N C 1.993 177.540 175.510 0.061 0.000 1.037 253 N CA 1.791 54.905 53.050 0.107 0.000 0.851 253 N CB -0.435 38.120 38.487 0.114 0.000 1.027 253 N HN 0.430 nan 8.380 nan 0.000 0.422 254 R N 0.977 121.495 120.500 0.030 0.000 2.075 254 R HA -0.007 4.333 4.340 -0.000 0.000 0.232 254 R C 1.942 178.242 176.300 -0.000 0.000 1.126 254 R CA 1.088 57.194 56.100 0.011 0.000 0.963 254 R CB 0.077 30.374 30.300 -0.005 0.000 0.858 254 R HN 0.080 nan 8.270 nan 0.000 0.435 255 K N 0.089 120.484 120.400 -0.008 0.000 1.991 255 K HA -0.128 4.192 4.320 -0.000 0.000 0.212 255 K C 2.019 178.593 176.600 -0.043 0.000 1.049 255 K CA 1.714 57.980 56.287 -0.034 0.000 0.932 255 K CB -0.377 32.100 32.500 -0.038 0.000 0.717 255 K HN 0.090 nan 8.250 nan 0.000 0.441 256 V N 1.626 121.551 119.914 0.018 0.000 2.343 256 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 256 V C 2.418 178.556 176.094 0.073 0.000 1.051 256 V CA 2.208 64.554 62.300 0.076 0.000 1.036 256 V CB -0.660 31.305 31.823 0.236 0.000 0.654 256 V HN 0.478 nan 8.190 nan 0.000 0.451 257 S N -0.827 114.917 115.700 0.074 0.000 2.507 257 S HA -0.183 4.287 4.470 -0.000 0.000 0.235 257 S C 1.632 176.255 174.600 0.037 0.000 0.988 257 S CA 1.311 59.558 58.200 0.079 0.000 0.944 257 S CB -0.257 62.980 63.200 0.061 0.000 0.762 257 S HN 0.728 nan 8.310 nan 0.000 0.526 258 Q N -0.266 119.521 119.800 -0.021 0.000 2.217 258 Q HA 0.306 4.645 4.340 -0.000 0.000 0.217 258 Q C 0.580 176.497 176.000 -0.139 0.000 0.844 258 Q CA -0.484 55.288 55.803 -0.052 0.000 0.957 258 Q CB 0.529 29.241 28.738 -0.043 0.000 1.127 258 Q HN 0.370 nan 8.270 nan 0.000 0.503 270 I N 1.649 122.236 120.570 0.028 0.000 2.397 270 I HA 0.565 4.735 4.170 -0.000 0.000 0.291 270 I C 0.996 177.135 176.117 0.038 0.000 1.125 270 I CA 0.404 61.728 61.300 0.039 0.000 1.961 270 I CB -0.723 37.300 38.000 0.037 0.000 1.508 270 I HN 1.299 nan 8.210 nan 0.000 0.886 271 G N 1.755 110.578 108.800 0.037 0.000 2.353 271 G HA2 0.162 4.122 3.960 -0.000 0.000 0.239 271 G HA3 0.162 4.122 3.960 -0.000 0.000 0.239 271 G C 1.152 176.086 174.900 0.056 0.000 1.295 271 G CA -0.311 44.806 45.100 0.029 0.000 0.884 271 G HN 0.664 nan 8.290 nan 0.000 0.537 272 K N 1.324 121.752 120.400 0.046 0.000 2.026 272 K HA 0.040 4.359 4.320 -0.000 0.000 0.208 272 K C 1.450 178.127 176.600 0.129 0.000 1.048 272 K CA 2.081 58.415 56.287 0.078 0.000 0.929 272 K CB -0.178 32.362 32.500 0.067 0.000 0.713 272 K HN 0.784 nan 8.250 nan 0.000 0.439 273 K N 0.336 120.844 120.400 0.179 0.000 2.607 273 K HA 0.225 4.544 4.320 -0.000 0.000 0.287 273 K C -1.542 175.244 176.600 0.311 0.000 0.996 273 K CA -0.648 55.779 56.287 0.234 0.000 0.876 273 K CB 0.791 33.415 32.500 0.206 0.000 1.496 273 K HN 0.129 nan 8.250 nan 0.000 0.415 274 Q N 1.416 121.393 119.800 0.294 0.000 2.372 274 Q HA 0.601 4.941 4.340 -0.000 0.000 0.259 274 Q C -1.299 174.817 176.000 0.194 0.000 0.993 274 Q CA -0.709 55.263 55.803 0.282 0.000 0.854 274 Q CB 1.308 30.242 28.738 0.326 0.000 1.231 274 Q HN 0.481 nan 8.270 nan 0.000 0.462 275 V N 6.650 126.606 119.914 0.070 0.000 2.304 275 V HA 0.392 4.512 4.120 -0.000 0.000 0.278 275 V C -2.200 173.835 176.094 -0.099 0.000 1.018 275 V CA -1.790 60.459 62.300 -0.086 0.000 0.814 275 V CB 0.720 32.342 31.823 -0.336 0.000 1.021 275 V HN 0.803 nan 8.190 nan 0.000 0.440 276 P HA 0.391 nan 4.420 nan 0.000 0.282 276 P C -0.441 176.893 177.300 0.056 0.000 1.286 276 P CA -0.374 62.759 63.100 0.056 0.000 0.777 276 P CB 0.734 32.575 31.700 0.235 0.000 1.184 277 C N 0.018 119.405 119.300 0.144 0.000 3.170 277 C HA 0.813 5.273 4.460 -0.000 0.000 0.319 277 C C -1.789 173.389 174.990 0.313 0.000 1.260 277 C CA -0.415 58.684 59.018 0.135 0.000 1.374 277 C CB -0.059 27.747 27.740 0.111 0.000 1.739 277 C HN 0.585 nan 8.230 nan 0.000 0.479 278 F N 2.061 122.090 119.950 0.132 0.000 2.601 278 F HA 0.868 5.394 4.527 -0.000 0.000 0.309 278 F C -0.512 175.360 175.800 0.120 0.000 1.089 278 F CA -0.737 57.330 58.000 0.112 0.000 0.940 278 F CB 1.153 40.199 39.000 0.076 0.000 1.273 278 F HN 0.802 nan 8.300 nan 0.000 0.450 279 A N 2.078 125.071 122.820 0.288 0.000 2.311 279 A HA 0.654 4.974 4.320 -0.000 0.000 0.306 279 A C -0.824 176.924 177.584 0.273 0.000 1.189 279 A CA -0.628 51.528 52.037 0.199 0.000 0.791 279 A CB 0.975 20.097 19.000 0.204 0.000 1.172 279 A HN 0.911 nan 8.150 nan 0.000 0.481 280 S N 2.339 118.201 115.700 0.271 0.000 2.442 280 S HA 0.569 5.039 4.470 -0.000 0.000 0.297 280 S C 0.232 174.955 174.600 0.204 0.000 1.131 280 S CA -0.422 57.945 58.200 0.277 0.000 1.092 280 S CB 0.301 63.695 63.200 0.322 0.000 0.998 280 S HN 0.612 nan 8.310 nan 0.000 0.478 281 M N 5.147 124.877 119.600 0.218 0.000 2.685 281 M HA 0.370 4.849 4.480 -0.000 0.000 0.355 281 M C -0.799 175.629 176.300 0.213 0.000 1.197 281 M CA -0.027 55.394 55.300 0.200 0.000 0.947 281 M CB 0.318 33.051 32.600 0.221 0.000 1.346 281 M HN 0.437 nan 8.290 nan 0.000 0.516 282 L N -0.117 121.241 121.223 0.225 0.000 2.417 282 L HA 0.292 4.632 4.340 -0.000 0.000 0.268 282 L C 1.372 178.384 176.870 0.236 0.000 1.158 282 L CA -0.103 54.911 54.840 0.291 0.000 0.819 282 L CB 0.947 43.191 42.059 0.309 0.000 1.112 282 L HN 0.344 nan 8.230 nan 0.000 0.458 283 T N -2.352 112.341 114.554 0.232 0.000 2.985 283 T HA 0.264 4.613 4.350 -0.000 0.000 0.254 283 T C 0.519 175.142 174.700 -0.129 0.000 1.021 283 T CA -0.142 61.982 62.100 0.041 0.000 0.957 283 T CB 0.383 69.266 68.868 0.025 0.000 1.047 283 T HN 0.491 nan 8.240 nan 0.000 0.511 284 K N 0.311 120.526 120.400 -0.309 0.000 2.283 284 K HA 0.583 4.903 4.320 -0.000 0.000 0.257 284 K C -0.941 175.613 176.600 -0.078 0.000 1.066 284 K CA -1.086 54.961 56.287 -0.400 0.000 0.891 284 K CB 1.711 33.658 32.500 -0.922 0.000 1.438 284 K HN -0.083 nan 8.250 nan 0.000 0.464 285 K N 1.030 121.413 120.400 -0.029 0.000 2.154 285 K HA 0.326 4.646 4.320 -0.000 0.000 0.264 285 K C -0.752 175.936 176.600 0.145 0.000 1.008 285 K CA -0.397 55.935 56.287 0.075 0.000 0.937 285 K CB 0.589 33.145 32.500 0.093 0.000 1.002 285 K HN 0.288 nan 8.250 nan 0.000 0.469 286 L N 3.223 124.438 121.223 -0.012 0.000 2.372 286 L HA 0.347 4.687 4.340 -0.000 0.000 0.274 286 L C -1.416 175.128 176.870 -0.543 0.000 0.988 286 L CA -0.543 54.173 54.840 -0.206 0.000 0.833 286 L CB 1.032 42.959 42.059 -0.220 0.000 1.236 286 L HN 0.758 nan 8.230 nan 0.000 0.410 287 H N 3.662 122.358 119.070 -0.624 0.000 2.679 287 H HA 0.372 4.928 4.556 -0.000 0.000 0.360 287 H C -0.989 173.792 175.328 -0.913 0.000 1.105 287 H CA -0.201 55.367 56.048 -0.801 0.000 1.196 287 H CB 1.906 31.080 29.762 -0.979 0.000 1.636 287 H HN 0.385 nan 8.280 nan 0.000 0.531 288 F N 3.300 123.114 119.950 -0.228 0.000 2.848 288 F HA 0.249 4.776 4.527 -0.001 0.000 0.321 288 F C -0.539 175.222 175.800 -0.065 0.000 1.281 288 F CA -0.791 57.137 58.000 -0.119 0.000 1.209 288 F CB -0.599 38.368 39.000 -0.056 0.000 1.152 288 F HN 0.360 nan 8.300 nan 0.000 0.521 289 F N 1.467 121.529 119.950 0.186 0.000 2.602 289 F HA 0.199 4.726 4.527 -0.000 0.000 0.367 289 F C -1.442 174.412 175.800 0.090 0.000 1.126 289 F CA -2.326 55.740 58.000 0.110 0.000 1.321 289 F CB -0.487 38.538 39.000 0.042 0.000 1.094 289 F HN 0.069 nan 8.300 nan 0.000 0.594 290 P HA 0.084 nan 4.420 nan 0.000 0.268 290 P C -0.767 176.599 177.300 0.110 0.000 1.208 290 P CA -0.171 63.011 63.100 0.137 0.000 0.777 290 P CB 0.569 32.329 31.700 0.100 0.000 0.875 291 K N 0.319 120.757 120.400 0.063 0.000 2.267 291 K HA 0.618 4.938 4.320 -0.000 0.000 0.236 291 K C 0.262 176.878 176.600 0.027 0.000 1.030 291 K CA -0.756 55.558 56.287 0.046 0.000 0.930 291 K CB 0.771 33.287 32.500 0.027 0.000 1.182 291 K HN 0.454 nan 8.250 nan 0.000 0.474 292 S N 0.000 115.712 115.700 0.019 0.000 2.498 292 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 292 S CA 0.000 58.206 58.200 0.010 0.000 1.107 292 S CB 0.000 63.203 63.200 0.005 0.000 0.593 292 S HN 0.000 nan 8.310 nan 0.000 0.517