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 3gld_1_C DATA FIRST_RESID 29 DATA SEQUENCE GAKLTVTKNL DLVNSNALIP NTDFTFKIEP DTTVNEDGNK FKGVALNTPM DATA SEQUENCE TKVTYTNSDK GGSNTKTAEF DFSEVTFEKP GVYYYKVTAE KIDKVPGVSY DATA SEQUENCE DTTSYTVQVH VLWNEEQQKP VATYIVGYKE GSKVPIQFKN SLDSTTLTVK DATA SEQUENCE KKVSGTGGDR SKDFNFGLTL KANQYYKASE KVMIEKTTKG GQAPVQTEAS DATA SEQUENCE IDQLYHFTLK DGESIKVTNL PVGVDYVVTE DDYKSEKYTT NVEVSPQDGA DATA SEQUENCE VKNIAGNSTE QETSTDKDMT ITFTNKKVF 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 29 G HA2 0.000 nan 3.960 nan 0.000 0.244 29 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 29 G C 0.000 174.951 174.900 0.085 0.000 0.946 29 G CA 0.000 45.137 45.100 0.061 0.000 0.502 30 A N -0.191 122.670 122.820 0.068 0.000 2.348 30 A HA 0.474 4.795 4.320 0.003 0.000 0.224 30 A C 0.852 178.513 177.584 0.128 0.000 1.227 30 A CA 0.364 52.461 52.037 0.100 0.000 0.885 30 A CB 0.010 19.059 19.000 0.081 0.000 0.933 30 A HN 0.381 nan 8.150 nan 0.000 0.506 31 K N 0.310 120.754 120.400 0.073 0.000 2.211 31 K HA 0.471 4.792 4.320 0.003 0.000 0.275 31 K C -1.108 175.555 176.600 0.104 0.000 1.024 31 K CA -0.554 55.758 56.287 0.041 0.000 0.887 31 K CB 1.787 34.281 32.500 -0.010 0.000 1.084 31 K HN 0.240 nan 8.250 nan 0.000 0.463 32 L N 2.543 123.858 121.223 0.153 0.000 2.275 32 L HA 0.264 4.605 4.340 0.003 0.000 0.288 32 L C -0.589 176.328 176.870 0.079 0.000 1.046 32 L CA 0.356 55.294 54.840 0.164 0.000 0.805 32 L CB 1.483 43.730 42.059 0.314 0.000 1.193 32 L HN 0.508 nan 8.230 nan 0.000 0.426 33 T N 4.690 119.256 114.554 0.019 0.000 2.806 33 T HA 0.590 4.942 4.350 0.003 0.000 0.290 33 T C -0.567 174.067 174.700 -0.110 0.000 0.966 33 T CA -0.344 61.742 62.100 -0.023 0.000 1.060 33 T CB 1.139 69.989 68.868 -0.031 0.000 0.927 33 T HN 0.401 nan 8.240 nan 0.000 0.485 34 V N 3.591 123.424 119.914 -0.135 0.000 2.531 34 V HA 0.500 4.621 4.120 0.003 0.000 0.301 34 V C 0.088 176.076 176.094 -0.176 0.000 1.034 34 V CA -0.785 61.333 62.300 -0.304 0.000 0.865 34 V CB 2.129 33.539 31.823 -0.688 0.000 0.995 34 V HN 0.945 nan 8.190 nan 0.000 0.424 35 T N 4.780 119.233 114.554 -0.168 0.000 2.855 35 T HA 0.568 4.920 4.350 0.003 0.000 0.281 35 T C -0.546 174.176 174.700 0.036 0.000 1.007 35 T CA -0.756 61.312 62.100 -0.053 0.000 1.009 35 T CB 1.539 70.363 68.868 -0.072 0.000 0.983 35 T HN 0.561 nan 8.240 nan 0.000 0.455 36 K N 2.670 123.124 120.400 0.091 0.000 2.324 36 K HA 0.459 4.780 4.320 0.003 0.000 0.253 36 K C -0.621 176.020 176.600 0.067 0.000 0.932 36 K CA -0.886 55.468 56.287 0.111 0.000 0.799 36 K CB 1.865 34.446 32.500 0.136 0.000 1.154 36 K HN 0.478 nan 8.250 nan 0.000 0.425 37 N N 3.187 121.890 118.700 0.005 0.000 2.258 37 N HA 0.302 5.044 4.740 0.003 0.000 0.299 37 N C -1.744 173.701 175.510 -0.108 0.000 1.047 37 N CA -0.592 52.456 53.050 -0.004 0.000 0.814 37 N CB 1.452 39.939 38.487 0.000 0.000 1.413 37 N HN 0.297 nan 8.380 nan 0.000 0.478 38 L N 3.363 124.536 121.223 -0.084 0.000 2.313 38 L HA 0.369 4.710 4.340 0.003 0.000 0.273 38 L C -0.586 176.244 176.870 -0.067 0.000 1.028 38 L CA -0.419 54.311 54.840 -0.183 0.000 0.871 38 L CB 0.421 42.315 42.059 -0.275 0.000 1.242 38 L HN 0.543 nan 8.230 nan 0.000 0.434 39 D N 3.636 123.995 120.400 -0.069 0.000 2.351 39 D HA 0.258 4.899 4.640 0.003 0.000 0.251 39 D C -0.649 175.630 176.300 -0.034 0.000 1.137 39 D CA 0.095 54.073 54.000 -0.036 0.000 0.879 39 D CB 0.759 41.541 40.800 -0.031 0.000 1.181 39 D HN 0.489 nan 8.370 nan 0.000 0.448 40 L N 4.936 126.149 121.223 -0.015 0.000 2.255 40 L HA 0.209 4.550 4.340 0.003 0.000 0.289 40 L C 1.319 178.181 176.870 -0.014 0.000 1.046 40 L CA -0.918 53.916 54.840 -0.011 0.000 0.816 40 L CB 1.502 43.563 42.059 0.004 0.000 1.197 40 L HN 0.419 nan 8.230 nan 0.000 0.427 41 V N 1.692 121.595 119.914 -0.018 0.000 2.255 41 V HA -0.201 3.921 4.120 0.003 0.000 0.247 41 V C 1.128 177.211 176.094 -0.018 0.000 1.051 41 V CA 1.553 63.842 62.300 -0.019 0.000 1.018 41 V CB -0.427 31.383 31.823 -0.021 0.000 0.641 41 V HN 0.846 nan 8.190 nan 0.000 0.445 42 N N 0.207 118.895 118.700 -0.021 0.000 2.437 42 N HA 0.068 4.810 4.740 0.003 0.000 0.259 42 N C 1.059 176.560 175.510 -0.016 0.000 0.983 42 N CA 0.638 53.674 53.050 -0.023 0.000 0.937 42 N CB 1.661 40.128 38.487 -0.033 0.000 1.122 42 N HN 0.298 nan 8.380 nan 0.000 0.499 43 S N 2.751 118.443 115.700 -0.014 0.000 2.507 43 S HA -0.008 4.463 4.470 0.003 0.000 0.235 43 S C 0.743 175.341 174.600 -0.004 0.000 0.988 43 S CA 0.451 58.648 58.200 -0.006 0.000 0.944 43 S CB -0.064 63.132 63.200 -0.006 0.000 0.762 43 S HN 0.525 nan 8.310 nan 0.000 0.526 44 N N 1.988 120.680 118.700 -0.013 0.000 2.322 44 N HA 0.346 5.087 4.740 0.003 0.000 0.194 44 N C 0.348 175.849 175.510 -0.015 0.000 1.126 44 N CA 0.447 53.487 53.050 -0.015 0.000 0.845 44 N CB 0.328 38.797 38.487 -0.029 0.000 0.976 44 N HN 0.580 nan 8.380 nan 0.000 0.475 45 A N 0.791 123.607 122.820 -0.007 0.000 2.531 45 A HA 0.161 4.482 4.320 0.003 0.000 0.236 45 A C 0.281 177.884 177.584 0.031 0.000 1.062 45 A CA -0.103 51.934 52.037 -0.001 0.000 0.760 45 A CB 0.100 19.107 19.000 0.011 0.000 0.995 45 A HN 0.187 nan 8.150 nan 0.000 0.501 46 L N 2.452 123.693 121.223 0.030 0.000 2.426 46 L HA 0.189 4.531 4.340 0.003 0.000 0.271 46 L C 0.289 177.316 176.870 0.262 0.000 1.169 46 L CA 0.270 55.184 54.840 0.124 0.000 0.836 46 L CB 0.523 42.626 42.059 0.073 0.000 1.112 46 L HN 0.463 nan 8.230 nan 0.000 0.465 47 I N 4.885 125.614 120.570 0.264 0.000 2.315 47 I HA 0.289 4.461 4.170 0.003 0.000 0.291 47 I C -2.055 174.187 176.117 0.209 0.000 1.006 47 I CA -2.223 59.223 61.300 0.243 0.000 1.265 47 I CB 1.001 39.136 38.000 0.226 0.000 1.387 47 I HN 0.358 nan 8.210 nan 0.000 0.475 48 P HA 0.089 nan 4.420 nan 0.000 0.274 48 P C -0.657 176.603 177.300 -0.067 0.000 1.231 48 P CA -0.496 62.413 63.100 -0.318 0.000 0.790 48 P CB 0.717 32.206 31.700 -0.353 0.000 0.951 49 N N 0.862 119.510 118.700 -0.086 0.000 2.402 49 N HA 0.218 4.960 4.740 0.003 0.000 0.252 49 N C 0.141 175.704 175.510 0.089 0.000 1.118 49 N CA 0.619 53.685 53.050 0.028 0.000 0.945 49 N CB -0.023 38.452 38.487 -0.021 0.000 1.147 49 N HN 0.409 nan 8.380 nan 0.000 0.495 50 T N 0.607 115.217 114.554 0.093 0.000 2.885 50 T HA 0.170 4.522 4.350 0.003 0.000 0.322 50 T C -1.973 172.739 174.700 0.020 0.000 1.387 50 T CA -0.779 61.334 62.100 0.021 0.000 1.041 50 T CB 1.172 69.963 68.868 -0.129 0.000 1.287 50 T HN 0.159 nan 8.240 nan 0.000 0.491 51 D N 2.442 122.815 120.400 -0.045 0.000 2.198 51 D HA 0.449 5.091 4.640 0.003 0.000 0.245 51 D C -0.456 175.776 176.300 -0.112 0.000 1.079 51 D CA 0.082 54.096 54.000 0.024 0.000 0.854 51 D CB 0.740 41.552 40.800 0.021 0.000 1.148 51 D HN 0.326 nan 8.370 nan 0.000 0.456 52 F N 0.452 120.498 119.950 0.160 0.000 2.399 52 F HA 0.388 4.917 4.527 0.003 0.000 0.328 52 F C 1.215 177.086 175.800 0.118 0.000 1.084 52 F CA -0.162 57.927 58.000 0.149 0.000 1.053 52 F CB 1.631 40.727 39.000 0.161 0.000 1.209 52 F HN -0.038 nan 8.300 nan 0.000 0.502 53 T N 2.788 117.491 114.554 0.247 0.000 2.909 53 T HA 0.630 4.982 4.350 0.003 0.000 0.299 53 T C -1.432 173.344 174.700 0.127 0.000 1.073 53 T CA -0.505 61.652 62.100 0.095 0.000 0.999 53 T CB 1.268 70.129 68.868 -0.011 0.000 1.098 53 T HN 0.407 nan 8.240 nan 0.000 0.477 54 F N 0.071 120.001 119.950 -0.034 0.000 2.599 54 F HA 0.850 5.378 4.527 0.003 0.000 0.311 54 F C -1.050 174.731 175.800 -0.033 0.000 1.076 54 F CA -1.210 56.745 58.000 -0.074 0.000 0.937 54 F CB 1.493 40.453 39.000 -0.066 0.000 1.282 54 F HN 0.218 nan 8.300 nan 0.000 0.460 55 K N 2.867 123.353 120.400 0.142 0.000 2.316 55 K HA 0.662 4.983 4.320 0.003 0.000 0.251 55 K C -1.437 175.274 176.600 0.186 0.000 0.934 55 K CA -0.789 55.526 56.287 0.047 0.000 0.802 55 K CB 2.884 35.402 32.500 0.029 0.000 1.171 55 K HN 0.684 nan 8.250 nan 0.000 0.426 56 I N 2.876 123.495 120.570 0.082 0.000 2.354 56 I HA 0.240 4.412 4.170 0.003 0.000 0.286 56 I C -0.470 175.745 176.117 0.164 0.000 1.007 56 I CA -0.356 61.021 61.300 0.129 0.000 1.167 56 I CB 1.416 39.376 38.000 -0.067 0.000 1.320 56 I HN 0.507 nan 8.210 nan 0.000 0.458 57 E N 7.025 127.406 120.200 0.302 0.000 2.369 57 E HA 0.453 4.804 4.350 0.003 0.000 0.270 57 E C -2.639 174.175 176.600 0.356 0.000 0.909 57 E CA -2.238 54.332 56.400 0.284 0.000 0.775 57 E CB 2.008 31.808 29.700 0.166 0.000 1.270 57 E HN 0.224 nan 8.360 nan 0.000 0.445 58 P HA -0.041 nan 4.420 nan 0.000 0.268 58 P C -0.820 176.506 177.300 0.043 0.000 1.204 58 P CA 0.040 63.135 63.100 -0.008 0.000 0.768 58 P CB 0.393 32.097 31.700 0.006 0.000 0.842 59 D N 2.064 122.479 120.400 0.025 0.000 2.383 59 D HA 0.045 4.687 4.640 0.003 0.000 0.252 59 D C 0.570 176.882 176.300 0.020 0.000 1.166 59 D CA 0.443 54.482 54.000 0.064 0.000 0.879 59 D CB 0.439 41.311 40.800 0.121 0.000 1.164 59 D HN 0.167 nan 8.370 nan 0.000 0.462 60 T N 1.608 116.173 114.554 0.019 0.000 3.051 60 T HA -0.054 4.297 4.350 0.003 0.000 0.255 60 T C 1.654 176.340 174.700 -0.023 0.000 1.085 60 T CA 1.065 63.166 62.100 0.002 0.000 1.109 60 T CB 0.039 68.915 68.868 0.014 0.000 0.921 60 T HN 0.620 nan 8.240 nan 0.000 0.488 61 T N -0.151 114.389 114.554 -0.024 0.000 3.160 61 T HA 0.191 4.543 4.350 0.003 0.000 0.257 61 T C 0.802 175.444 174.700 -0.097 0.000 1.147 61 T CA -0.191 61.884 62.100 -0.042 0.000 1.064 61 T CB -0.413 68.445 68.868 -0.017 0.000 0.949 61 T HN 0.121 nan 8.240 nan 0.000 0.526 62 V N 4.122 123.945 119.914 -0.152 0.000 2.686 62 V HA 0.290 4.411 4.120 0.003 0.000 0.295 62 V C -0.252 175.703 176.094 -0.233 0.000 1.055 62 V CA -1.033 61.092 62.300 -0.292 0.000 1.050 62 V CB 0.368 31.877 31.823 -0.523 0.000 0.984 62 V HN 0.726 nan 8.190 nan 0.000 0.482 63 N N 5.368 123.919 118.700 -0.249 0.000 2.420 63 N HA 0.138 4.879 4.740 0.003 0.000 0.249 63 N C -0.379 174.993 175.510 -0.231 0.000 1.033 63 N CA -0.268 52.668 53.050 -0.190 0.000 0.944 63 N CB 0.750 39.148 38.487 -0.148 0.000 1.113 63 N HN 0.663 nan 8.380 nan 0.000 0.502 64 E N 1.320 121.397 120.200 -0.205 0.000 1.944 64 E HA -0.039 4.313 4.350 0.003 0.000 0.272 64 E C -0.135 176.316 176.600 -0.248 0.000 1.195 64 E CA -0.064 56.176 56.400 -0.268 0.000 0.926 64 E CB 0.375 29.958 29.700 -0.194 0.000 1.051 64 E HN 0.658 nan 8.360 nan 0.000 0.404 65 D N 2.724 122.952 120.400 -0.286 0.000 2.402 65 D HA 0.075 4.717 4.640 0.003 0.000 0.216 65 D C 1.140 177.322 176.300 -0.197 0.000 1.128 65 D CA 0.347 54.227 54.000 -0.200 0.000 0.833 65 D CB 0.680 41.383 40.800 -0.162 0.000 0.971 65 D HN 0.597 nan 8.370 nan 0.000 0.503 66 G N 1.020 109.647 108.800 -0.287 0.000 2.424 66 G HA2 -0.296 3.666 3.960 0.003 0.000 0.207 66 G HA3 -0.296 3.666 3.960 0.003 0.000 0.207 66 G C 1.162 175.871 174.900 -0.319 0.000 1.061 66 G CA 0.134 45.099 45.100 -0.226 0.000 0.657 66 G HN 0.321 nan 8.290 nan 0.000 0.508 67 N N 0.836 119.338 118.700 -0.331 0.000 2.454 67 N HA 0.130 4.871 4.740 0.003 0.000 0.177 67 N C 0.544 175.776 175.510 -0.464 0.000 1.049 67 N CA 0.626 53.514 53.050 -0.269 0.000 0.887 67 N CB 0.280 38.700 38.487 -0.112 0.000 1.095 67 N HN 0.481 nan 8.380 nan 0.000 0.446 68 K N 0.634 120.700 120.400 -0.555 0.000 2.183 68 K HA 0.386 4.707 4.320 0.003 0.000 0.274 68 K C -1.018 175.096 176.600 -0.810 0.000 1.009 68 K CA -0.253 55.768 56.287 -0.443 0.000 0.888 68 K CB 1.216 33.549 32.500 -0.278 0.000 1.078 68 K HN -0.149 nan 8.250 nan 0.000 0.459 69 F N 1.045 120.855 119.950 -0.234 0.000 2.563 69 F HA 0.343 4.872 4.527 0.003 0.000 0.316 69 F C 0.257 175.985 175.800 -0.120 0.000 1.076 69 F CA -1.218 56.615 58.000 -0.279 0.000 0.921 69 F CB 1.360 39.982 39.000 -0.630 0.000 1.209 69 F HN 0.179 nan 8.300 nan 0.000 0.462 70 K N 1.185 121.660 120.400 0.124 0.000 2.511 70 K HA 0.256 4.578 4.320 0.003 0.000 0.280 70 K C 0.581 177.269 176.600 0.147 0.000 1.008 70 K CA 0.082 56.423 56.287 0.090 0.000 1.050 70 K CB 0.193 32.734 32.500 0.068 0.000 0.889 70 K HN 0.858 nan 8.250 nan 0.000 0.484 71 G N 1.562 110.293 108.800 -0.115 0.000 2.474 71 G HA2 0.033 3.995 3.960 0.003 0.000 0.233 71 G HA3 0.033 3.995 3.960 0.003 0.000 0.233 71 G C -0.214 174.705 174.900 0.032 0.000 1.278 71 G CA -0.716 44.139 45.100 -0.409 0.000 0.861 71 G HN 0.384 nan 8.290 nan 0.000 0.567 72 V N 2.117 122.187 119.914 0.259 0.000 2.508 72 V HA 0.388 4.509 4.120 0.003 0.000 0.281 72 V C 1.188 177.420 176.094 0.231 0.000 1.041 72 V CA -0.207 62.183 62.300 0.149 0.000 1.016 72 V CB 0.654 32.395 31.823 -0.136 0.000 0.984 72 V HN 1.043 nan 8.190 nan 0.000 0.478 73 A N 6.145 129.050 122.820 0.141 0.000 2.540 73 A HA 0.366 4.688 4.320 0.003 0.000 0.239 73 A C -0.240 177.404 177.584 0.100 0.000 1.061 73 A CA -0.207 51.914 52.037 0.141 0.000 0.758 73 A CB -0.215 18.829 19.000 0.073 0.000 0.991 73 A HN 0.669 nan 8.150 nan 0.000 0.502 74 L N 2.484 123.754 121.223 0.078 0.000 2.397 74 L HA 0.112 4.453 4.340 0.003 0.000 0.271 74 L C 1.915 178.764 176.870 -0.035 0.000 1.148 74 L CA 0.187 55.009 54.840 -0.030 0.000 0.825 74 L CB 0.110 42.032 42.059 -0.228 0.000 1.117 74 L HN 0.879 nan 8.230 nan 0.000 0.456 75 N N 0.837 119.520 118.700 -0.029 0.000 2.120 75 N HA -0.113 4.629 4.740 0.003 0.000 0.188 75 N C 0.169 175.650 175.510 -0.049 0.000 1.024 75 N CA 1.483 54.516 53.050 -0.028 0.000 0.852 75 N CB 0.281 38.758 38.487 -0.017 0.000 1.003 75 N HN 0.769 nan 8.380 nan 0.000 0.424 76 T N -0.651 113.858 114.554 -0.075 0.000 3.060 76 T HA 0.393 4.745 4.350 0.003 0.000 0.367 76 T C -1.969 172.621 174.700 -0.183 0.000 1.229 76 T CA -1.515 60.524 62.100 -0.102 0.000 1.104 76 T CB 1.880 70.701 68.868 -0.079 0.000 1.083 76 T HN 0.007 nan 8.240 nan 0.000 0.524 77 P HA 0.040 nan 4.420 nan 0.000 0.221 77 P C 0.507 177.657 177.300 -0.250 0.000 1.150 77 P CA 0.381 63.357 63.100 -0.206 0.000 0.800 77 P CB 0.246 31.888 31.700 -0.098 0.000 0.787 78 M N 0.203 119.667 119.600 -0.226 0.000 2.264 78 M HA 0.305 4.787 4.480 0.003 0.000 0.352 78 M C -1.043 175.034 176.300 -0.371 0.000 1.173 78 M CA 0.106 55.239 55.300 -0.277 0.000 1.075 78 M CB 1.249 33.741 32.600 -0.179 0.000 1.621 78 M HN -0.294 nan 8.290 nan 0.000 0.457 79 T N 4.845 119.029 114.554 -0.617 0.000 2.841 79 T HA 0.434 4.785 4.350 0.003 0.000 0.285 79 T C -1.108 173.338 174.700 -0.424 0.000 0.991 79 T CA -0.910 60.825 62.100 -0.610 0.000 0.966 79 T CB 1.278 69.536 68.868 -1.015 0.000 0.962 79 T HN 0.675 nan 8.240 nan 0.000 0.438 80 K N 1.027 121.327 120.400 -0.166 0.000 2.138 80 K HA 0.778 5.100 4.320 0.003 0.000 0.263 80 K C -1.145 175.508 176.600 0.088 0.000 0.965 80 K CA -0.880 55.397 56.287 -0.016 0.000 0.868 80 K CB 1.381 33.878 32.500 -0.004 0.000 1.083 80 K HN 0.256 nan 8.250 nan 0.000 0.443 81 V N 2.574 122.618 119.914 0.217 0.000 2.376 81 V HA 0.218 4.339 4.120 0.003 0.000 0.287 81 V C -0.612 175.698 176.094 0.360 0.000 1.015 81 V CA -0.785 61.681 62.300 0.277 0.000 0.834 81 V CB 1.495 33.539 31.823 0.368 0.000 1.001 81 V HN 0.916 nan 8.190 nan 0.000 0.428 82 T N 5.099 119.789 114.554 0.225 0.000 2.806 82 T HA 0.569 4.920 4.350 0.003 0.000 0.290 82 T C -0.649 174.198 174.700 0.245 0.000 0.966 82 T CA 0.044 62.285 62.100 0.235 0.000 1.060 82 T CB 0.432 69.367 68.868 0.111 0.000 0.927 82 T HN 0.447 nan 8.240 nan 0.000 0.485 83 Y N 1.491 121.893 120.300 0.170 0.000 2.420 83 Y HA 0.572 5.124 4.550 0.002 0.000 0.334 83 Y C 1.180 177.135 175.900 0.092 0.000 1.094 83 Y CA -0.830 57.361 58.100 0.151 0.000 1.126 83 Y CB 1.935 40.538 38.460 0.238 0.000 1.217 83 Y HN 0.708 nan 8.280 nan 0.000 0.462 84 T N -2.381 112.288 114.554 0.191 0.000 2.887 84 T HA 0.266 4.618 4.350 0.003 0.000 0.292 84 T C 0.399 175.173 174.700 0.124 0.000 1.087 84 T CA -0.985 61.187 62.100 0.121 0.000 1.009 84 T CB 1.323 70.231 68.868 0.068 0.000 1.203 84 T HN 0.507 nan 8.240 nan 0.000 0.518 85 N N 1.244 120.003 118.700 0.099 0.000 2.137 85 N HA -0.141 4.600 4.740 0.003 0.000 0.190 85 N C 2.041 177.611 175.510 0.100 0.000 1.017 85 N CA 1.854 54.975 53.050 0.119 0.000 0.859 85 N CB -0.603 37.954 38.487 0.118 0.000 1.002 85 N HN 0.837 nan 8.380 nan 0.000 0.428 86 S N -0.030 115.714 115.700 0.073 0.000 2.515 86 S HA -0.018 4.453 4.470 0.003 0.000 0.231 86 S C 1.153 175.781 174.600 0.047 0.000 0.987 86 S CA 0.513 58.745 58.200 0.053 0.000 0.936 86 S CB 0.036 63.258 63.200 0.036 0.000 0.766 86 S HN 0.090 nan 8.310 nan 0.000 0.528 87 D N 1.701 122.138 120.400 0.061 0.000 2.310 87 D HA -0.012 4.629 4.640 0.003 0.000 0.212 87 D C 0.748 177.086 176.300 0.064 0.000 0.965 87 D CA 0.637 54.667 54.000 0.050 0.000 0.879 87 D CB -0.191 40.651 40.800 0.069 0.000 0.921 87 D HN 0.562 nan 8.370 nan 0.000 0.510 88 K N 0.085 120.531 120.400 0.077 0.000 2.472 88 K HA 0.104 4.426 4.320 0.003 0.000 0.280 88 K C 1.027 177.653 176.600 0.043 0.000 1.028 88 K CA 0.923 57.251 56.287 0.068 0.000 1.045 88 K CB 0.287 32.829 32.500 0.070 0.000 0.902 88 K HN 0.176 nan 8.250 nan 0.000 0.478 89 G N 2.395 111.217 108.800 0.037 0.000 2.195 89 G HA2 -0.229 3.732 3.960 0.003 0.000 0.246 89 G HA3 -0.229 3.732 3.960 0.003 0.000 0.246 89 G C 0.367 175.278 174.900 0.019 0.000 0.984 89 G CA 0.002 45.117 45.100 0.024 0.000 0.633 89 G HN 0.939 nan 8.290 nan 0.000 0.525 90 G N -0.696 108.117 108.800 0.022 0.000 2.583 90 G HA2 0.559 4.521 3.960 0.003 0.000 0.280 90 G HA3 0.559 4.521 3.960 0.003 0.000 0.280 90 G C 1.212 176.120 174.900 0.014 0.000 1.376 90 G CA 0.900 46.007 45.100 0.012 0.000 1.043 90 G HN 0.963 nan 8.290 nan 0.000 0.538 91 S N -0.288 115.413 115.700 0.002 0.000 2.370 91 S HA -0.188 4.283 4.470 0.003 0.000 0.226 91 S C 1.579 176.194 174.600 0.024 0.000 1.033 91 S CA 1.866 60.069 58.200 0.005 0.000 1.011 91 S CB -0.531 62.663 63.200 -0.009 0.000 0.852 91 S HN 0.628 nan 8.310 nan 0.000 0.457 92 N N 0.283 119.003 118.700 0.032 0.000 2.765 92 N HA -0.125 4.616 4.740 0.003 0.000 0.248 92 N C -0.597 174.985 175.510 0.119 0.000 1.063 92 N CA 1.460 54.580 53.050 0.117 0.000 0.862 92 N CB -2.103 36.486 38.487 0.170 0.000 1.145 92 N HN 0.423 nan 8.380 nan 0.000 0.581 93 T N 1.639 116.213 114.554 0.033 0.000 2.749 93 T HA 0.386 4.737 4.350 0.003 0.000 0.287 93 T C 0.335 175.023 174.700 -0.019 0.000 0.970 93 T CA -0.305 61.810 62.100 0.025 0.000 0.980 93 T CB 1.644 70.517 68.868 0.009 0.000 0.924 93 T HN -0.013 nan 8.240 nan 0.000 0.456 94 K N 2.294 122.693 120.400 -0.001 0.000 2.318 94 K HA 0.622 4.944 4.320 0.003 0.000 0.249 94 K C -0.313 176.302 176.600 0.026 0.000 0.942 94 K CA -0.932 55.337 56.287 -0.030 0.000 0.808 94 K CB 2.011 34.445 32.500 -0.110 0.000 1.189 94 K HN 0.654 nan 8.250 nan 0.000 0.428 95 T N -1.427 113.139 114.554 0.021 0.000 2.829 95 T HA 0.765 5.116 4.350 0.003 0.000 0.280 95 T C -0.520 174.224 174.700 0.074 0.000 0.999 95 T CA -0.865 61.255 62.100 0.033 0.000 0.983 95 T CB 1.780 70.652 68.868 0.007 0.000 0.968 95 T HN 0.590 nan 8.240 nan 0.000 0.446 96 A N 2.509 125.395 122.820 0.111 0.000 2.384 96 A HA 0.866 5.187 4.320 0.003 0.000 0.312 96 A C -0.614 177.067 177.584 0.161 0.000 1.113 96 A CA -0.959 51.196 52.037 0.196 0.000 0.779 96 A CB 1.386 20.648 19.000 0.438 0.000 1.307 96 A HN 0.902 nan 8.150 nan 0.000 0.436 97 E N -0.416 119.890 120.200 0.175 0.000 2.367 97 E HA 0.565 4.917 4.350 0.003 0.000 0.273 97 E C -1.995 174.723 176.600 0.196 0.000 0.903 97 E CA -0.428 56.054 56.400 0.137 0.000 0.764 97 E CB 2.731 32.463 29.700 0.052 0.000 1.252 97 E HN 0.502 nan 8.360 nan 0.000 0.446 98 F N 1.781 121.717 119.950 -0.024 0.000 2.556 98 F HA 0.321 4.849 4.527 0.003 0.000 0.314 98 F C -1.345 174.321 175.800 -0.223 0.000 1.106 98 F CA -0.873 57.032 58.000 -0.159 0.000 0.911 98 F CB 1.583 40.418 39.000 -0.275 0.000 1.190 98 F HN 0.264 nan 8.300 nan 0.000 0.448 99 D N 4.929 124.622 120.400 -1.177 0.000 2.373 99 D HA 0.183 4.824 4.640 0.003 0.000 0.227 99 D C 0.407 175.984 176.300 -1.205 0.000 1.091 99 D CA -0.177 53.334 54.000 -0.815 0.000 0.840 99 D CB 0.484 41.013 40.800 -0.453 0.000 1.060 99 D HN 0.459 nan 8.370 nan 0.000 0.502 100 F N 1.559 121.208 119.950 -0.501 0.000 2.546 100 F HA -0.070 4.459 4.527 0.003 0.000 0.298 100 F C 2.450 178.244 175.800 -0.010 0.000 1.120 100 F CA 0.317 58.241 58.000 -0.127 0.000 1.456 100 F CB -0.037 39.038 39.000 0.124 0.000 1.088 100 F HN 0.320 nan 8.300 nan 0.000 0.572 101 S N -0.404 115.318 115.700 0.036 0.000 2.500 101 S HA -0.170 4.302 4.470 0.003 0.000 0.239 101 S C 1.724 176.309 174.600 -0.025 0.000 0.989 101 S CA 0.845 59.062 58.200 0.029 0.000 0.951 101 S CB -0.359 62.826 63.200 -0.025 0.000 0.759 101 S HN 0.510 nan 8.310 nan 0.000 0.523 102 E N 0.454 120.587 120.200 -0.112 0.000 2.435 102 E HA 0.045 4.396 4.350 0.003 0.000 0.195 102 E C -0.198 176.387 176.600 -0.026 0.000 1.029 102 E CA 0.130 56.478 56.400 -0.087 0.000 0.865 102 E CB 0.347 29.959 29.700 -0.148 0.000 0.833 102 E HN 0.229 nan 8.360 nan 0.000 0.510 103 V N 1.409 121.322 119.914 -0.003 0.000 2.539 103 V HA 0.135 4.257 4.120 0.003 0.000 0.292 103 V C 0.273 176.146 176.094 -0.369 0.000 1.045 103 V CA -0.543 61.658 62.300 -0.165 0.000 0.945 103 V CB 1.765 33.483 31.823 -0.174 0.000 0.993 103 V HN -0.033 nan 8.190 nan 0.000 0.464 104 T N 5.623 119.931 114.554 -0.410 0.000 2.728 104 T HA 0.531 4.882 4.350 0.003 0.000 0.296 104 T C -0.572 173.792 174.700 -0.560 0.000 0.940 104 T CA 0.187 62.089 62.100 -0.329 0.000 1.013 104 T CB -0.163 68.608 68.868 -0.161 0.000 0.912 104 T HN 0.316 nan 8.240 nan 0.000 0.484 105 F N 1.705 121.584 119.950 -0.118 0.000 2.427 105 F HA 0.343 4.872 4.527 0.003 0.000 0.346 105 F C 1.519 177.270 175.800 -0.082 0.000 1.120 105 F CA -0.958 56.915 58.000 -0.212 0.000 1.033 105 F CB 1.264 40.031 39.000 -0.388 0.000 1.126 105 F HN 0.605 nan 8.300 nan 0.000 0.462 106 E N 1.969 122.222 120.200 0.088 0.000 2.274 106 E HA -0.073 4.279 4.350 0.003 0.000 0.194 106 E C 0.061 176.734 176.600 0.121 0.000 0.996 106 E CA 0.718 57.167 56.400 0.081 0.000 0.840 106 E CB 0.253 29.978 29.700 0.042 0.000 0.772 106 E HN 0.579 nan 8.360 nan 0.000 0.491 107 K N -0.287 120.200 120.400 0.145 0.000 2.555 107 K HA 0.444 4.765 4.320 0.003 0.000 0.279 107 K C -3.213 173.517 176.600 0.216 0.000 0.986 107 K CA -2.158 54.225 56.287 0.159 0.000 0.880 107 K CB 1.427 33.966 32.500 0.067 0.000 1.474 107 K HN -0.339 nan 8.250 nan 0.000 0.433 108 P HA 0.285 nan 4.420 nan 0.000 0.269 108 P C -0.459 177.013 177.300 0.288 0.000 1.215 108 P CA 0.244 63.495 63.100 0.252 0.000 0.780 108 P CB 0.799 32.649 31.700 0.249 0.000 0.898 109 G N -0.484 108.494 108.800 0.297 0.000 2.316 109 G HA2 0.303 4.265 3.960 0.003 0.000 0.296 109 G HA3 0.303 4.265 3.960 0.003 0.000 0.296 109 G C -1.888 173.062 174.900 0.082 0.000 1.399 109 G CA -0.625 44.646 45.100 0.285 0.000 0.833 109 G HN 0.320 nan 8.290 nan 0.000 0.565 110 V N 1.111 120.979 119.914 -0.078 0.000 2.333 110 V HA 0.457 4.579 4.120 0.003 0.000 0.274 110 V C -0.866 175.114 176.094 -0.189 0.000 1.028 110 V CA -0.429 61.699 62.300 -0.288 0.000 0.851 110 V CB 0.289 31.860 31.823 -0.420 0.000 1.000 110 V HN 0.537 nan 8.190 nan 0.000 0.456 111 Y N 4.055 124.245 120.300 -0.184 0.000 2.330 111 Y HA 0.524 5.076 4.550 0.003 0.000 0.336 111 Y C -0.218 175.599 175.900 -0.138 0.000 1.036 111 Y CA -0.449 57.643 58.100 -0.013 0.000 1.125 111 Y CB 1.296 39.772 38.460 0.028 0.000 1.194 111 Y HN 0.525 nan 8.280 nan 0.000 0.469 112 Y N 2.938 123.198 120.300 -0.068 0.000 2.331 112 Y HA 0.423 4.974 4.550 0.003 0.000 0.338 112 Y C -0.849 174.934 175.900 -0.196 0.000 0.992 112 Y CA -0.826 57.236 58.100 -0.065 0.000 1.121 112 Y CB 0.871 39.304 38.460 -0.044 0.000 1.184 112 Y HN 0.513 nan 8.280 nan 0.000 0.469 113 Y N 1.991 122.397 120.300 0.175 0.000 2.562 113 Y HA 0.501 5.052 4.550 0.003 0.000 0.343 113 Y C -0.299 175.693 175.900 0.153 0.000 1.025 113 Y CA -1.427 56.784 58.100 0.184 0.000 1.082 113 Y CB 1.568 40.159 38.460 0.219 0.000 1.264 113 Y HN 0.283 nan 8.280 nan 0.000 0.478 114 K N 1.582 122.178 120.400 0.328 0.000 2.164 114 K HA 0.662 4.984 4.320 0.003 0.000 0.258 114 K C -1.337 175.440 176.600 0.296 0.000 0.951 114 K CA -0.792 55.648 56.287 0.256 0.000 0.844 114 K CB 2.330 34.947 32.500 0.194 0.000 1.099 114 K HN 0.399 nan 8.250 nan 0.000 0.435 115 V N 2.080 122.180 119.914 0.309 0.000 2.483 115 V HA 0.432 4.554 4.120 0.003 0.000 0.297 115 V C -0.372 176.018 176.094 0.493 0.000 1.027 115 V CA -0.723 61.800 62.300 0.371 0.000 0.855 115 V CB 1.657 33.659 31.823 0.298 0.000 0.995 115 V HN 0.985 nan 8.190 nan 0.000 0.424 116 T N 1.740 116.541 114.554 0.411 0.000 2.952 116 T HA 0.828 5.179 4.350 0.003 0.000 0.305 116 T C -0.250 174.460 174.700 0.018 0.000 1.064 116 T CA -0.297 61.978 62.100 0.292 0.000 1.008 116 T CB 1.816 70.796 68.868 0.186 0.000 1.078 116 T HN 1.001 nan 8.240 nan 0.000 0.459 117 A N 1.918 124.509 122.820 -0.382 0.000 2.366 117 A HA 0.681 5.003 4.320 0.003 0.000 0.249 117 A C 0.295 177.808 177.584 -0.119 0.000 1.084 117 A CA -0.424 51.357 52.037 -0.426 0.000 0.794 117 A CB 0.148 18.766 19.000 -0.636 0.000 1.034 117 A HN 1.161 nan 8.150 nan 0.000 0.491 118 E N -0.144 120.011 120.200 -0.075 0.000 2.321 118 E HA 0.590 4.941 4.350 0.003 0.000 0.281 118 E C -1.397 175.126 176.600 -0.129 0.000 0.910 118 E CA -0.703 55.648 56.400 -0.082 0.000 0.770 118 E CB 1.320 30.987 29.700 -0.054 0.000 1.225 118 E HN 0.428 nan 8.360 nan 0.000 0.417 119 K N 4.842 125.102 120.400 -0.232 0.000 2.615 119 K HA 0.394 4.716 4.320 0.003 0.000 0.249 119 K C -0.861 175.563 176.600 -0.294 0.000 0.977 119 K CA -0.300 55.787 56.287 -0.332 0.000 0.833 119 K CB 0.896 32.981 32.500 -0.692 0.000 1.208 119 K HN 0.685 nan 8.250 nan 0.000 0.443 120 I N 0.770 121.227 120.570 -0.189 0.000 2.494 120 I HA 0.054 4.226 4.170 0.003 0.000 0.250 120 I C -0.080 175.966 176.117 -0.118 0.000 1.112 120 I CA 0.360 61.581 61.300 -0.133 0.000 1.438 120 I CB 0.317 38.265 38.000 -0.088 0.000 1.111 120 I HN 0.497 nan 8.210 nan 0.000 0.431 121 D N 3.142 123.477 120.400 -0.107 0.000 2.499 121 D HA 0.191 4.833 4.640 0.003 0.000 0.225 121 D C -0.310 175.946 176.300 -0.074 0.000 1.124 121 D CA -0.067 53.897 54.000 -0.059 0.000 0.938 121 D CB 0.453 41.243 40.800 -0.017 0.000 1.014 121 D HN 0.119 nan 8.370 nan 0.000 0.517 122 K N 0.570 120.909 120.400 -0.101 0.000 2.401 122 K HA 0.181 4.503 4.320 0.003 0.000 0.278 122 K C 0.139 176.748 176.600 0.014 0.000 1.018 122 K CA -0.401 55.838 56.287 -0.080 0.000 0.981 122 K CB 1.248 33.714 32.500 -0.057 0.000 0.933 122 K HN 0.079 nan 8.250 nan 0.000 0.477 123 V N 5.606 125.535 119.914 0.025 0.000 2.572 123 V HA 0.047 4.169 4.120 0.003 0.000 0.291 123 V C -1.975 174.024 176.094 -0.159 0.000 1.039 123 V CA -1.626 60.522 62.300 -0.253 0.000 1.055 123 V CB 0.417 32.000 31.823 -0.400 0.000 0.969 123 V HN 0.671 nan 8.190 nan 0.000 0.482 124 P HA 0.176 nan 4.420 nan 0.000 0.262 124 P C 0.976 178.238 177.300 -0.063 0.000 1.182 124 P CA 1.442 64.496 63.100 -0.075 0.000 0.761 124 P CB 0.445 32.125 31.700 -0.033 0.000 0.795 125 G N 1.173 109.960 108.800 -0.022 0.000 2.205 125 G HA2 -0.210 3.751 3.960 0.003 0.000 0.261 125 G HA3 -0.210 3.751 3.960 0.003 0.000 0.261 125 G C 0.040 174.911 174.900 -0.048 0.000 0.980 125 G CA -0.037 45.049 45.100 -0.022 0.000 0.632 125 G HN 0.542 nan 8.290 nan 0.000 0.533 126 V N 1.299 121.168 119.914 -0.074 0.000 2.427 126 V HA 0.687 4.809 4.120 0.003 0.000 0.286 126 V C 0.384 176.373 176.094 -0.175 0.000 1.034 126 V CA -0.235 61.953 62.300 -0.186 0.000 0.893 126 V CB 1.809 33.428 31.823 -0.340 0.000 0.982 126 V HN 0.298 nan 8.190 nan 0.000 0.452 127 S N 3.659 119.241 115.700 -0.197 0.000 2.451 127 S HA 0.675 5.146 4.470 0.003 0.000 0.301 127 S C -1.073 173.426 174.600 -0.169 0.000 1.116 127 S CA -0.362 57.792 58.200 -0.078 0.000 1.093 127 S CB 0.723 63.910 63.200 -0.022 0.000 1.017 127 S HN 0.537 nan 8.310 nan 0.000 0.482 128 Y N 1.259 121.599 120.300 0.067 0.000 2.331 128 Y HA 0.265 4.817 4.550 0.003 0.000 0.338 128 Y C 0.500 176.450 175.900 0.084 0.000 0.992 128 Y CA -0.978 57.177 58.100 0.091 0.000 1.121 128 Y CB 0.777 39.289 38.460 0.086 0.000 1.184 128 Y HN 0.504 nan 8.280 nan 0.000 0.469 129 D N 1.830 122.371 120.400 0.234 0.000 2.401 129 D HA -0.021 4.620 4.640 0.003 0.000 0.254 129 D C 0.861 177.312 176.300 0.252 0.000 1.192 129 D CA 0.354 54.494 54.000 0.234 0.000 0.885 129 D CB 1.058 42.043 40.800 0.309 0.000 1.147 129 D HN 0.742 nan 8.370 nan 0.000 0.478 130 T N -0.290 114.378 114.554 0.190 0.000 3.105 130 T HA 0.087 4.438 4.350 0.003 0.000 0.253 130 T C 0.700 175.499 174.700 0.164 0.000 1.047 130 T CA -0.450 61.743 62.100 0.155 0.000 0.944 130 T CB -0.300 68.629 68.868 0.102 0.000 1.016 130 T HN 0.241 nan 8.240 nan 0.000 0.544 131 T N 2.996 117.668 114.554 0.196 0.000 2.933 131 T HA 0.193 4.545 4.350 0.003 0.000 0.306 131 T C 0.131 174.957 174.700 0.211 0.000 1.045 131 T CA 0.198 62.353 62.100 0.091 0.000 1.143 131 T CB 0.703 69.520 68.868 -0.084 0.000 1.003 131 T HN 0.371 nan 8.240 nan 0.000 0.540 132 S N 2.715 118.459 115.700 0.073 0.000 2.474 132 S HA 0.490 4.962 4.470 0.003 0.000 0.321 132 S C -0.977 173.653 174.600 0.050 0.000 1.080 132 S CA -0.789 57.507 58.200 0.160 0.000 1.106 132 S CB 0.115 63.387 63.200 0.120 0.000 0.984 132 S HN 0.520 nan 8.310 nan 0.000 0.464 133 Y N 2.338 122.693 120.300 0.092 0.000 2.320 133 Y HA 0.351 4.903 4.550 0.003 0.000 0.324 133 Y C 1.250 177.118 175.900 -0.055 0.000 1.190 133 Y CA -0.435 57.653 58.100 -0.020 0.000 1.215 133 Y CB 1.334 39.741 38.460 -0.088 0.000 1.221 133 Y HN 0.422 nan 8.280 nan 0.000 0.486 134 T N 2.900 117.399 114.554 -0.093 0.000 2.799 134 T HA 0.516 4.867 4.350 0.003 0.000 0.286 134 T C -0.762 173.680 174.700 -0.431 0.000 0.973 134 T CA -0.644 61.290 62.100 -0.276 0.000 1.035 134 T CB 0.853 69.464 68.868 -0.428 0.000 0.932 134 T HN 0.284 nan 8.240 nan 0.000 0.469 135 V N 4.008 123.842 119.914 -0.133 0.000 2.487 135 V HA 0.374 4.496 4.120 0.003 0.000 0.298 135 V C -0.342 175.687 176.094 -0.110 0.000 1.028 135 V CA -0.906 61.344 62.300 -0.084 0.000 0.860 135 V CB 1.797 33.662 31.823 0.069 0.000 0.991 135 V HN 0.830 nan 8.190 nan 0.000 0.427 136 Q N 3.125 122.827 119.800 -0.164 0.000 2.307 136 Q HA 0.624 4.966 4.340 0.003 0.000 0.262 136 Q C -1.118 174.749 176.000 -0.222 0.000 0.961 136 Q CA -0.592 54.992 55.803 -0.365 0.000 0.882 136 Q CB 2.592 31.113 28.738 -0.363 0.000 1.264 136 Q HN 0.570 nan 8.270 nan 0.000 0.446 137 V N 3.513 123.243 119.914 -0.306 0.000 2.347 137 V HA 0.178 4.299 4.120 0.003 0.000 0.280 137 V C -0.300 175.583 176.094 -0.353 0.000 1.021 137 V CA -0.686 61.415 62.300 -0.331 0.000 0.847 137 V CB 0.848 32.362 31.823 -0.515 0.000 0.990 137 V HN 0.756 nan 8.190 nan 0.000 0.444 138 H N 3.856 122.633 119.070 -0.488 0.000 2.761 138 H HA 0.344 4.902 4.556 0.003 0.000 0.284 138 H C -0.621 174.469 175.328 -0.396 0.000 1.105 138 H CA -0.427 55.309 56.048 -0.519 0.000 1.352 138 H CB 1.672 30.797 29.762 -1.062 0.000 1.423 138 H HN 0.380 nan 8.280 nan 0.000 0.464 139 V N 6.193 125.996 119.914 -0.186 0.000 2.364 139 V HA 0.105 4.226 4.120 0.003 0.000 0.272 139 V C -0.044 176.053 176.094 0.006 0.000 1.036 139 V CA -0.516 61.675 62.300 -0.182 0.000 0.880 139 V CB 1.002 32.591 31.823 -0.390 0.000 0.991 139 V HN 0.428 nan 8.190 nan 0.000 0.460 140 L N 4.231 125.471 121.223 0.029 0.000 2.346 140 L HA 0.461 4.803 4.340 0.003 0.000 0.274 140 L C -0.180 176.776 176.870 0.144 0.000 1.007 140 L CA -0.347 54.563 54.840 0.116 0.000 0.818 140 L CB 1.637 43.766 42.059 0.116 0.000 1.284 140 L HN 0.737 nan 8.230 nan 0.000 0.424 141 W N 4.713 126.047 121.300 0.056 0.000 2.417 141 W HA -0.041 4.621 4.660 0.003 0.000 0.332 141 W C -0.221 176.327 176.519 0.048 0.000 1.413 141 W CA 0.289 57.666 57.345 0.052 0.000 1.299 141 W CB 0.512 30.003 29.460 0.051 0.000 1.304 141 W HN 0.542 nan 8.180 nan 0.000 0.565 142 N N 4.991 123.275 118.700 -0.692 0.000 2.469 142 N HA 0.014 4.756 4.740 0.003 0.000 0.253 142 N C 0.689 175.823 175.510 -0.627 0.000 0.970 142 N CA -0.030 52.740 53.050 -0.466 0.000 0.940 142 N CB 0.968 39.279 38.487 -0.294 0.000 1.128 142 N HN 0.541 nan 8.380 nan 0.000 0.503 143 E N 1.812 121.855 120.200 -0.262 0.000 2.204 143 E HA -0.178 4.174 4.350 0.003 0.000 0.195 143 E C 0.821 177.377 176.600 -0.074 0.000 0.990 143 E CA 0.971 57.334 56.400 -0.062 0.000 0.821 143 E CB 0.392 30.155 29.700 0.105 0.000 0.750 143 E HN 0.689 nan 8.360 nan 0.000 0.477 144 E N 0.505 120.645 120.200 -0.099 0.000 2.076 144 E HA -0.152 4.200 4.350 0.003 0.000 0.190 144 E C 1.792 178.332 176.600 -0.101 0.000 0.979 144 E CA 0.716 57.074 56.400 -0.070 0.000 0.807 144 E CB 0.201 29.870 29.700 -0.053 0.000 0.761 144 E HN 0.205 nan 8.360 nan 0.000 0.454 145 Q N -0.319 119.378 119.800 -0.171 0.000 2.424 145 Q HA 0.008 4.349 4.340 0.003 0.000 0.204 145 Q C -0.260 175.597 176.000 -0.238 0.000 0.933 145 Q CA 0.039 55.737 55.803 -0.176 0.000 0.929 145 Q CB 0.676 29.310 28.738 -0.173 0.000 1.037 145 Q HN 0.105 nan 8.270 nan 0.000 0.511 146 Q N 0.276 119.852 119.800 -0.372 0.000 2.463 146 Q HA -0.206 4.135 4.340 0.003 0.000 0.299 146 Q C -0.762 174.850 176.000 -0.647 0.000 1.353 146 Q CA 1.261 56.814 55.803 -0.417 0.000 0.828 146 Q CB -1.431 27.305 28.738 -0.004 0.000 1.157 146 Q HN 0.375 nan 8.270 nan 0.000 0.436 147 K N -0.367 119.420 120.400 -1.021 0.000 2.568 147 K HA 0.481 4.803 4.320 0.003 0.000 0.273 147 K C -2.962 173.338 176.600 -0.500 0.000 0.951 147 K CA -1.865 54.100 56.287 -0.536 0.000 0.854 147 K CB 2.163 34.527 32.500 -0.227 0.000 1.424 147 K HN -0.276 nan 8.250 nan 0.000 0.427 148 P HA 0.155 nan 4.420 nan 0.000 0.276 148 P C -1.172 176.134 177.300 0.011 0.000 1.243 148 P CA -0.457 62.667 63.100 0.040 0.000 0.768 148 P CB 1.056 32.874 31.700 0.198 0.000 0.856 149 V N 3.446 123.342 119.914 -0.029 0.000 2.487 149 V HA 0.512 4.633 4.120 0.003 0.000 0.298 149 V C 0.318 176.389 176.094 -0.039 0.000 1.028 149 V CA -1.129 61.161 62.300 -0.017 0.000 0.860 149 V CB 1.728 33.517 31.823 -0.056 0.000 0.991 149 V HN 0.627 nan 8.190 nan 0.000 0.427 150 A N 3.672 126.477 122.820 -0.026 0.000 2.526 150 A HA 0.342 4.664 4.320 0.003 0.000 0.267 150 A C 1.086 178.656 177.584 -0.023 0.000 1.095 150 A CA 0.667 52.650 52.037 -0.090 0.000 0.775 150 A CB -0.139 18.891 19.000 0.050 0.000 1.036 150 A HN 0.934 nan 8.150 nan 0.000 0.510 151 T N 1.458 115.986 114.554 -0.042 0.000 3.026 151 T HA 0.302 4.654 4.350 0.003 0.000 0.245 151 T C 0.012 174.816 174.700 0.174 0.000 1.004 151 T CA 1.417 63.555 62.100 0.063 0.000 1.069 151 T CB -0.056 68.881 68.868 0.115 0.000 1.005 151 T HN 0.838 nan 8.240 nan 0.000 0.472 152 Y N -0.631 119.667 120.300 -0.003 0.000 2.625 152 Y HA 0.790 5.341 4.550 0.003 0.000 0.338 152 Y C -1.782 174.125 175.900 0.010 0.000 1.123 152 Y CA -2.174 55.909 58.100 -0.028 0.000 1.046 152 Y CB 0.996 39.397 38.460 -0.098 0.000 1.299 152 Y HN -0.113 nan 8.280 nan 0.000 0.464 153 I N 2.671 123.344 120.570 0.172 0.000 2.619 153 I HA 0.618 4.789 4.170 0.003 0.000 0.292 153 I C -1.206 175.004 176.117 0.155 0.000 1.100 153 I CA -1.262 60.100 61.300 0.103 0.000 1.043 153 I CB 2.471 40.519 38.000 0.080 0.000 1.239 153 I HN 0.711 nan 8.210 nan 0.000 0.420 154 V N 2.189 122.201 119.914 0.164 0.000 2.588 154 V HA 0.981 5.103 4.120 0.003 0.000 0.304 154 V C -0.289 175.902 176.094 0.161 0.000 1.042 154 V CA -0.245 62.168 62.300 0.189 0.000 0.877 154 V CB 1.442 33.421 31.823 0.259 0.000 0.996 154 V HN 0.791 nan 8.190 nan 0.000 0.425 155 G N 4.384 113.264 108.800 0.134 0.000 2.420 155 G HA2 0.803 4.765 3.960 0.003 0.000 0.331 155 G HA3 0.803 4.765 3.960 0.003 0.000 0.331 155 G C -1.373 173.651 174.900 0.208 0.000 1.168 155 G CA -0.728 44.404 45.100 0.053 0.000 0.936 155 G HN 1.520 nan 8.290 nan 0.000 0.479 156 Y N -0.938 119.474 120.300 0.187 0.000 2.597 156 Y HA 0.694 5.245 4.550 0.003 0.000 0.340 156 Y C 0.491 176.504 175.900 0.188 0.000 1.097 156 Y CA -1.328 56.876 58.100 0.174 0.000 1.037 156 Y CB 2.089 40.616 38.460 0.112 0.000 1.305 156 Y HN 0.580 nan 8.280 nan 0.000 0.463 157 K N 0.350 120.906 120.400 0.260 0.000 2.290 157 K HA 0.352 4.674 4.320 0.003 0.000 0.225 157 K C -0.498 176.130 176.600 0.048 0.000 1.060 157 K CA 0.375 56.638 56.287 -0.041 0.000 0.903 157 K CB 0.493 32.861 32.500 -0.220 0.000 1.158 157 K HN 0.878 nan 8.250 nan 0.000 0.460 158 E N -0.200 120.036 120.200 0.060 0.000 3.666 158 E HA 0.213 4.565 4.350 0.003 0.000 0.230 158 E C -0.829 175.799 176.600 0.046 0.000 1.235 158 E CA 0.059 56.487 56.400 0.047 0.000 1.096 158 E CB 1.432 31.133 29.700 0.002 0.000 1.287 158 E HN 0.736 nan 8.360 nan 0.000 0.406 159 G N 1.129 109.964 108.800 0.058 0.000 2.162 159 G HA2 -0.276 3.686 3.960 0.003 0.000 0.260 159 G HA3 -0.276 3.686 3.960 0.003 0.000 0.260 159 G C 0.253 175.157 174.900 0.006 0.000 0.976 159 G CA 0.391 45.491 45.100 -0.000 0.000 0.655 159 G HN 0.368 nan 8.290 nan 0.000 0.533 160 S N 0.016 115.751 115.700 0.058 0.000 2.500 160 S HA 0.577 5.049 4.470 0.003 0.000 0.301 160 S C -0.091 174.593 174.600 0.139 0.000 1.092 160 S CA -0.774 57.467 58.200 0.068 0.000 1.030 160 S CB 1.710 64.945 63.200 0.058 0.000 1.031 160 S HN 0.369 nan 8.310 nan 0.000 0.483 161 K N 2.476 122.945 120.400 0.116 0.000 2.248 161 K HA 0.583 4.904 4.320 0.003 0.000 0.281 161 K C -0.477 176.196 176.600 0.122 0.000 1.054 161 K CA -0.435 55.951 56.287 0.166 0.000 0.903 161 K CB 0.836 33.413 32.500 0.129 0.000 1.077 161 K HN 0.477 nan 8.250 nan 0.000 0.474 162 V N 0.457 120.455 119.914 0.140 0.000 3.147 162 V HA 0.497 4.619 4.120 0.003 0.000 0.306 162 V C -2.817 173.304 176.094 0.044 0.000 1.209 162 V CA -2.634 59.722 62.300 0.094 0.000 1.023 162 V CB 1.316 33.215 31.823 0.127 0.000 1.059 162 V HN 0.529 nan 8.190 nan 0.000 0.435 163 P HA 0.400 nan 4.420 nan 0.000 0.269 163 P C -0.367 176.780 177.300 -0.256 0.000 1.209 163 P CA -0.071 62.966 63.100 -0.105 0.000 0.776 163 P CB 0.319 31.969 31.700 -0.085 0.000 0.876 164 I N 2.855 123.131 120.570 -0.490 0.000 2.436 164 I HA 0.086 4.258 4.170 0.003 0.000 0.289 164 I C 0.466 176.142 176.117 -0.735 0.000 1.083 164 I CA 0.398 61.045 61.300 -1.089 0.000 1.372 164 I CB -0.178 37.157 38.000 -1.109 0.000 1.408 164 I HN 0.248 nan 8.210 nan 0.000 0.516 165 Q N 6.379 125.801 119.800 -0.631 0.000 2.294 165 Q HA 0.416 4.758 4.340 0.003 0.000 0.264 165 Q C -1.349 174.496 176.000 -0.259 0.000 0.992 165 Q CA -0.526 55.092 55.803 -0.309 0.000 0.747 165 Q CB 2.143 30.809 28.738 -0.120 0.000 1.262 165 Q HN 0.409 nan 8.270 nan 0.000 0.452 166 F N 1.695 121.651 119.950 0.009 0.000 2.410 166 F HA 0.329 4.857 4.527 0.003 0.000 0.348 166 F C 0.561 176.361 175.800 0.001 0.000 1.106 166 F CA -0.424 57.614 58.000 0.062 0.000 1.163 166 F CB 0.872 39.911 39.000 0.065 0.000 1.129 166 F HN 0.128 nan 8.300 nan 0.000 0.516 167 K N 3.758 124.265 120.400 0.177 0.000 2.414 167 K HA 0.291 4.613 4.320 0.003 0.000 0.251 167 K C -0.654 175.960 176.600 0.023 0.000 1.037 167 K CA -0.649 55.674 56.287 0.060 0.000 0.980 167 K CB 0.546 33.072 32.500 0.044 0.000 1.280 167 K HN 0.531 nan 8.250 nan 0.000 0.451 168 N N 0.436 119.091 118.700 -0.075 0.000 2.485 168 N HA 0.297 5.038 4.740 0.003 0.000 0.280 168 N C -0.834 174.582 175.510 -0.157 0.000 1.205 168 N CA -0.434 52.523 53.050 -0.155 0.000 0.959 168 N CB 1.899 40.171 38.487 -0.359 0.000 1.206 168 N HN 0.247 nan 8.380 nan 0.000 0.545 169 S N 0.285 115.886 115.700 -0.165 0.000 2.547 169 S HA 0.525 4.997 4.470 0.003 0.000 0.281 169 S C -1.570 172.957 174.600 -0.121 0.000 1.118 169 S CA -0.650 57.482 58.200 -0.114 0.000 0.947 169 S CB 0.661 63.821 63.200 -0.066 0.000 1.053 169 S HN 0.378 nan 8.310 nan 0.000 0.482 170 L N 4.392 125.564 121.223 -0.085 0.000 2.305 170 L HA 0.650 4.992 4.340 0.003 0.000 0.284 170 L C -0.558 176.292 176.870 -0.035 0.000 1.013 170 L CA -0.097 54.708 54.840 -0.057 0.000 0.819 170 L CB 1.343 43.384 42.059 -0.029 0.000 1.227 170 L HN 0.607 nan 8.230 nan 0.000 0.417 171 D N 2.120 122.501 120.400 -0.032 0.000 2.268 171 D HA 0.612 5.254 4.640 0.003 0.000 0.249 171 D C -0.878 175.408 176.300 -0.024 0.000 1.008 171 D CA -0.031 53.954 54.000 -0.025 0.000 0.939 171 D CB 1.935 42.722 40.800 -0.022 0.000 1.170 171 D HN 0.627 nan 8.370 nan 0.000 0.468 172 S N -0.361 115.319 115.700 -0.033 0.000 2.745 172 S HA 0.705 5.177 4.470 0.003 0.000 0.306 172 S C -0.256 174.313 174.600 -0.053 0.000 1.137 172 S CA -0.598 57.571 58.200 -0.052 0.000 0.900 172 S CB 2.070 65.233 63.200 -0.062 0.000 1.176 172 S HN 0.518 nan 8.310 nan 0.000 0.520 173 T N 0.572 115.083 114.554 -0.071 0.000 2.669 173 T HA 0.802 5.154 4.350 0.003 0.000 0.283 173 T C -1.451 173.195 174.700 -0.091 0.000 1.019 173 T CA -0.318 61.743 62.100 -0.065 0.000 1.039 173 T CB 1.368 70.208 68.868 -0.047 0.000 1.374 173 T HN 0.888 nan 8.240 nan 0.000 0.523 174 T N 0.219 114.718 114.554 -0.091 0.000 2.896 174 T HA 0.757 5.109 4.350 0.003 0.000 0.297 174 T C -1.711 172.908 174.700 -0.135 0.000 1.108 174 T CA -0.807 61.223 62.100 -0.117 0.000 1.004 174 T CB 1.581 70.392 68.868 -0.094 0.000 1.159 174 T HN 0.543 nan 8.240 nan 0.000 0.499 175 L N 1.225 122.340 121.223 -0.180 0.000 2.409 175 L HA 0.754 5.096 4.340 0.003 0.000 0.272 175 L C -0.840 175.937 176.870 -0.156 0.000 0.980 175 L CA -0.071 54.650 54.840 -0.199 0.000 0.826 175 L CB 2.195 44.032 42.059 -0.370 0.000 1.268 175 L HN 0.976 nan 8.230 nan 0.000 0.407 176 T N 4.483 118.981 114.554 -0.095 0.000 2.792 176 T HA 0.636 4.988 4.350 0.003 0.000 0.280 176 T C -0.799 173.880 174.700 -0.035 0.000 0.990 176 T CA -0.395 61.657 62.100 -0.079 0.000 0.960 176 T CB 1.475 70.310 68.868 -0.055 0.000 0.939 176 T HN 0.349 nan 8.240 nan 0.000 0.439 177 V N 4.626 124.506 119.914 -0.057 0.000 2.384 177 V HA 0.481 4.603 4.120 0.003 0.000 0.287 177 V C 0.036 176.115 176.094 -0.025 0.000 1.020 177 V CA -0.812 61.493 62.300 0.009 0.000 0.850 177 V CB 1.288 33.110 31.823 -0.002 0.000 0.987 177 V HN 0.726 nan 8.190 nan 0.000 0.436 178 K N 2.987 123.413 120.400 0.043 0.000 2.267 178 K HA 0.703 5.025 4.320 0.003 0.000 0.246 178 K C -0.866 175.776 176.600 0.070 0.000 0.954 178 K CA -1.138 55.166 56.287 0.028 0.000 0.824 178 K CB 2.376 34.897 32.500 0.035 0.000 1.167 178 K HN 0.457 nan 8.250 nan 0.000 0.431 179 K N 2.136 122.562 120.400 0.042 0.000 2.323 179 K HA 0.253 4.574 4.320 0.003 0.000 0.259 179 K C -1.415 175.197 176.600 0.020 0.000 0.947 179 K CA -0.486 55.840 56.287 0.065 0.000 0.819 179 K CB 1.290 33.835 32.500 0.075 0.000 1.109 179 K HN 0.386 nan 8.250 nan 0.000 0.429 180 K N 3.501 123.901 120.400 0.000 0.000 2.323 180 K HA 0.473 4.794 4.320 0.003 0.000 0.259 180 K C -1.360 175.204 176.600 -0.061 0.000 0.947 180 K CA -0.908 55.372 56.287 -0.011 0.000 0.819 180 K CB 1.533 34.038 32.500 0.009 0.000 1.109 180 K HN 0.400 nan 8.250 nan 0.000 0.429 181 V N 3.269 123.167 119.914 -0.027 0.000 2.435 181 V HA 0.434 4.556 4.120 0.003 0.000 0.290 181 V C -0.265 175.858 176.094 0.047 0.000 1.030 181 V CA -0.476 61.829 62.300 0.009 0.000 0.881 181 V CB 1.445 33.318 31.823 0.084 0.000 0.983 181 V HN 0.983 nan 8.190 nan 0.000 0.445 182 S N 2.640 118.375 115.700 0.060 0.000 2.697 182 S HA 1.001 5.473 4.470 0.003 0.000 0.289 182 S C -0.177 174.434 174.600 0.019 0.000 1.149 182 S CA -0.211 58.012 58.200 0.037 0.000 0.850 182 S CB 1.937 65.150 63.200 0.022 0.000 1.151 182 S HN 2.293 nan 8.310 nan 0.000 0.491 183 G N 0.336 109.135 108.800 -0.001 0.000 2.675 183 G HA2 0.016 3.978 3.960 0.003 0.000 0.686 183 G HA3 0.016 3.978 3.960 0.003 0.000 0.686 183 G C 0.456 175.337 174.900 -0.031 0.000 1.215 183 G CA 0.296 45.375 45.100 -0.034 0.000 0.777 183 G HN 1.957 nan 8.290 nan 0.000 0.638 184 T N -1.717 112.824 114.554 -0.022 0.000 2.929 184 T HA 0.134 4.486 4.350 0.003 0.000 0.271 184 T C 2.244 176.969 174.700 0.042 0.000 1.085 184 T CA 1.991 64.111 62.100 0.034 0.000 1.125 184 T CB 0.028 68.941 68.868 0.075 0.000 0.874 184 T HN 1.867 nan 8.240 nan 0.000 0.494 185 G N 0.742 109.432 108.800 -0.182 0.000 2.986 185 G HA2 0.434 4.395 3.960 0.003 0.000 0.213 185 G HA3 0.434 4.395 3.960 0.003 0.000 0.213 185 G C 0.740 175.446 174.900 -0.323 0.000 1.156 185 G CA -0.125 44.660 45.100 -0.524 0.000 0.763 185 G HN 0.746 nan 8.290 nan 0.000 0.547 186 G N 0.651 109.361 108.800 -0.149 0.000 2.313 186 G HA2 0.326 4.288 3.960 0.003 0.000 0.250 186 G HA3 0.326 4.288 3.960 0.003 0.000 0.250 186 G C -0.876 174.116 174.900 0.153 0.000 1.281 186 G CA -0.158 44.973 45.100 0.051 0.000 0.917 186 G HN 0.086 nan 8.290 nan 0.000 0.501 187 D N 1.598 122.167 120.400 0.281 0.000 2.347 187 D HA 0.255 4.897 4.640 0.003 0.000 0.235 187 D C 1.287 177.710 176.300 0.205 0.000 1.149 187 D CA -0.675 53.448 54.000 0.205 0.000 0.850 187 D CB 1.036 41.942 40.800 0.176 0.000 1.061 187 D HN 0.189 nan 8.370 nan 0.000 0.487 188 R N 1.216 121.803 120.500 0.145 0.000 2.313 188 R HA 0.062 4.404 4.340 0.003 0.000 0.199 188 R C 1.663 178.027 176.300 0.106 0.000 0.958 188 R CA 0.520 56.697 56.100 0.128 0.000 1.047 188 R CB 0.103 30.459 30.300 0.094 0.000 0.955 188 R HN 0.400 nan 8.270 nan 0.000 0.481 189 S N -1.159 114.592 115.700 0.085 0.000 2.524 189 S HA 0.123 4.594 4.470 0.003 0.000 0.215 189 S C 0.705 175.317 174.600 0.019 0.000 0.986 189 S CA -0.462 57.770 58.200 0.053 0.000 0.911 189 S CB 0.196 63.419 63.200 0.038 0.000 0.805 189 S HN 0.065 nan 8.310 nan 0.000 0.501 190 K N 2.197 122.595 120.400 -0.004 0.000 2.368 190 K HA 0.068 4.390 4.320 0.003 0.000 0.282 190 K C -1.038 175.440 176.600 -0.202 0.000 1.035 190 K CA -0.220 55.950 56.287 -0.195 0.000 0.973 190 K CB 0.275 32.503 32.500 -0.453 0.000 0.957 190 K HN 0.163 nan 8.250 nan 0.000 0.474 191 D N 4.103 124.365 120.400 -0.231 0.000 2.312 191 D HA 0.093 4.735 4.640 0.003 0.000 0.252 191 D C -0.616 175.472 176.300 -0.353 0.000 1.150 191 D CA 0.194 54.111 54.000 -0.138 0.000 0.870 191 D CB 0.412 41.177 40.800 -0.058 0.000 1.153 191 D HN 0.274 nan 8.370 nan 0.000 0.457 192 F N 1.897 121.752 119.950 -0.159 0.000 2.404 192 F HA 0.206 4.734 4.527 0.002 0.000 0.339 192 F C 1.130 176.804 175.800 -0.210 0.000 1.105 192 F CA -0.865 56.943 58.000 -0.320 0.000 1.087 192 F CB 0.868 39.593 39.000 -0.458 0.000 1.143 192 F HN 0.026 nan 8.300 nan 0.000 0.491 193 N N 3.155 121.829 118.700 -0.043 0.000 2.499 193 N HA 0.377 5.119 4.740 0.003 0.000 0.281 193 N C -1.122 174.057 175.510 -0.551 0.000 1.098 193 N CA -0.029 52.917 53.050 -0.173 0.000 0.979 193 N CB 0.861 39.287 38.487 -0.102 0.000 1.121 193 N HN 0.341 nan 8.380 nan 0.000 0.466 194 F N -0.644 119.009 119.950 -0.495 0.000 2.593 194 F HA 0.617 5.146 4.527 0.003 0.000 0.320 194 F C 0.860 176.307 175.800 -0.589 0.000 1.060 194 F CA -0.881 56.656 58.000 -0.773 0.000 0.940 194 F CB 2.213 40.197 39.000 -1.694 0.000 1.268 194 F HN 0.345 nan 8.300 nan 0.000 0.475 195 G N 1.593 110.310 108.800 -0.139 0.000 2.590 195 G HA2 0.605 4.567 3.960 0.003 0.000 0.310 195 G HA3 0.605 4.567 3.960 0.003 0.000 0.310 195 G C -2.424 172.606 174.900 0.216 0.000 1.347 195 G CA -0.623 44.460 45.100 -0.028 0.000 0.963 195 G HN 0.576 nan 8.290 nan 0.000 0.494 196 L N 1.589 123.036 121.223 0.373 0.000 2.333 196 L HA 0.815 5.156 4.340 0.003 0.000 0.280 196 L C -0.335 176.678 176.870 0.238 0.000 1.004 196 L CA -0.253 54.810 54.840 0.371 0.000 0.820 196 L CB 2.276 44.593 42.059 0.431 0.000 1.247 196 L HN 0.380 nan 8.230 nan 0.000 0.416 197 T N 6.326 120.999 114.554 0.198 0.000 2.815 197 T HA 0.516 4.867 4.350 0.003 0.000 0.289 197 T C -0.300 174.497 174.700 0.162 0.000 1.000 197 T CA -0.317 61.870 62.100 0.146 0.000 0.958 197 T CB 0.728 69.661 68.868 0.108 0.000 0.944 197 T HN 0.456 nan 8.240 nan 0.000 0.442 198 L N 3.646 124.940 121.223 0.117 0.000 2.276 198 L HA 0.457 4.799 4.340 0.003 0.000 0.286 198 L C 0.499 177.431 176.870 0.103 0.000 1.061 198 L CA -0.981 53.926 54.840 0.112 0.000 0.807 198 L CB 0.599 42.678 42.059 0.033 0.000 1.177 198 L HN 0.254 nan 8.230 nan 0.000 0.429 199 K N 2.929 123.400 120.400 0.119 0.000 2.227 199 K HA 0.474 4.796 4.320 0.003 0.000 0.280 199 K C -0.035 176.627 176.600 0.104 0.000 1.041 199 K CA -0.325 56.021 56.287 0.098 0.000 0.905 199 K CB 1.748 34.301 32.500 0.088 0.000 1.068 199 K HN 0.664 nan 8.250 nan 0.000 0.470 200 A N 3.653 126.527 122.820 0.091 0.000 2.483 200 A HA 0.177 4.499 4.320 0.003 0.000 0.238 200 A C 0.437 178.077 177.584 0.095 0.000 1.070 200 A CA -0.046 52.053 52.037 0.102 0.000 0.770 200 A CB -0.178 18.868 19.000 0.076 0.000 1.008 200 A HN 0.922 nan 8.150 nan 0.000 0.497 201 N N -0.826 117.941 118.700 0.113 0.000 3.387 201 N HA 0.200 4.941 4.740 0.003 0.000 0.322 201 N C 0.705 176.189 175.510 -0.044 0.000 1.588 201 N CA -0.070 53.008 53.050 0.046 0.000 0.778 201 N CB 0.148 38.695 38.487 0.099 0.000 1.883 201 N HN 0.518 nan 8.380 nan 0.000 0.628 202 Q N -0.893 118.779 119.800 -0.213 0.000 2.226 202 Q HA -0.145 4.197 4.340 0.003 0.000 0.204 202 Q C 0.437 176.213 176.000 -0.373 0.000 0.975 202 Q CA 1.658 57.251 55.803 -0.350 0.000 0.866 202 Q CB -0.573 27.844 28.738 -0.535 0.000 0.915 202 Q HN 0.717 nan 8.270 nan 0.000 0.440 203 Y N -0.415 119.796 120.300 -0.149 0.000 2.397 203 Y HA 0.118 4.670 4.550 0.003 0.000 0.292 203 Y C 0.191 175.678 175.900 -0.689 0.000 1.115 203 Y CA 0.183 58.016 58.100 -0.446 0.000 1.208 203 Y CB 0.332 38.453 38.460 -0.565 0.000 1.046 203 Y HN 0.020 nan 8.280 nan 0.000 0.552 204 Y N 0.138 120.532 120.300 0.157 0.000 2.322 204 Y HA 0.405 4.957 4.550 0.003 0.000 0.324 204 Y C -0.184 175.754 175.900 0.064 0.000 1.027 204 Y CA -1.819 56.343 58.100 0.105 0.000 1.179 204 Y CB 1.179 39.700 38.460 0.102 0.000 1.136 204 Y HN -0.298 nan 8.280 nan 0.000 0.449 205 K N 1.475 121.974 120.400 0.166 0.000 2.109 205 K HA 0.767 5.089 4.320 0.003 0.000 0.243 205 K C 0.057 176.714 176.600 0.096 0.000 1.006 205 K CA -0.900 55.445 56.287 0.097 0.000 0.917 205 K CB 0.887 33.423 32.500 0.061 0.000 1.081 205 K HN 0.747 nan 8.250 nan 0.000 0.468 206 A N 0.858 123.719 122.820 0.068 0.000 2.565 206 A HA 0.063 4.385 4.320 0.003 0.000 0.237 206 A C 0.952 178.571 177.584 0.058 0.000 1.053 206 A CA 1.198 53.272 52.037 0.060 0.000 0.755 206 A CB -0.246 18.782 19.000 0.047 0.000 0.980 206 A HN 0.848 nan 8.150 nan 0.000 0.506 207 S N 0.212 115.946 115.700 0.055 0.000 2.765 207 S HA -0.135 4.336 4.470 0.003 0.000 0.266 207 S C 0.306 174.934 174.600 0.047 0.000 1.302 207 S CA 1.112 59.341 58.200 0.049 0.000 1.274 207 S CB -1.651 61.576 63.200 0.045 0.000 1.559 207 S HN 0.933 nan 8.310 nan 0.000 0.658 208 E N 2.046 122.281 120.200 0.058 0.000 2.413 208 E HA 0.177 4.529 4.350 0.003 0.000 0.263 208 E C 0.221 176.835 176.600 0.025 0.000 1.015 208 E CA 0.244 56.678 56.400 0.057 0.000 0.916 208 E CB 0.388 30.147 29.700 0.099 0.000 0.947 208 E HN 0.345 nan 8.360 nan 0.000 0.440 209 K N 1.604 122.011 120.400 0.011 0.000 2.183 209 K HA 0.333 4.655 4.320 0.003 0.000 0.274 209 K C -0.052 176.516 176.600 -0.053 0.000 1.009 209 K CA -0.659 55.616 56.287 -0.020 0.000 0.888 209 K CB 1.458 33.952 32.500 -0.011 0.000 1.078 209 K HN 0.347 nan 8.250 nan 0.000 0.459 210 V N -0.143 119.711 119.914 -0.099 0.000 2.715 210 V HA 0.549 4.671 4.120 0.003 0.000 0.310 210 V C -0.275 175.720 176.094 -0.165 0.000 1.054 210 V CA -1.261 60.956 62.300 -0.138 0.000 0.928 210 V CB 1.822 33.540 31.823 -0.175 0.000 1.007 210 V HN 0.697 nan 8.190 nan 0.000 0.437 211 M N 4.347 123.856 119.600 -0.152 0.000 2.216 211 M HA 0.632 5.113 4.480 0.003 0.000 0.356 211 M C -0.881 175.300 176.300 -0.200 0.000 1.205 211 M CA -0.646 54.564 55.300 -0.149 0.000 1.122 211 M CB 0.195 32.732 32.600 -0.104 0.000 1.571 211 M HN 0.697 nan 8.290 nan 0.000 0.464 212 I N 3.884 124.325 120.570 -0.215 0.000 2.498 212 I HA 0.347 4.519 4.170 0.003 0.000 0.290 212 I C -0.612 175.415 176.117 -0.151 0.000 1.032 212 I CA -0.580 60.571 61.300 -0.249 0.000 1.073 212 I CB 2.012 39.758 38.000 -0.423 0.000 1.251 212 I HN 0.608 nan 8.210 nan 0.000 0.426 213 E N 5.647 125.764 120.200 -0.138 0.000 2.145 213 E HA 0.299 4.651 4.350 0.003 0.000 0.270 213 E C -0.911 175.638 176.600 -0.085 0.000 0.906 213 E CA -0.783 55.565 56.400 -0.088 0.000 0.761 213 E CB 2.569 32.222 29.700 -0.078 0.000 1.116 213 E HN 0.338 nan 8.360 nan 0.000 0.408 214 K N 2.367 122.739 120.400 -0.045 0.000 2.213 214 K HA 0.291 4.613 4.320 0.003 0.000 0.270 214 K C -1.041 175.550 176.600 -0.014 0.000 1.002 214 K CA -0.264 56.006 56.287 -0.029 0.000 0.868 214 K CB 1.118 33.627 32.500 0.015 0.000 1.093 214 K HN 0.290 nan 8.250 nan 0.000 0.454 215 T N 3.130 117.674 114.554 -0.017 0.000 2.771 215 T HA 0.286 4.637 4.350 0.003 0.000 0.281 215 T C -0.465 174.241 174.700 0.010 0.000 0.982 215 T CA -0.693 61.404 62.100 -0.006 0.000 0.978 215 T CB 1.331 70.190 68.868 -0.014 0.000 0.930 215 T HN 0.739 nan 8.240 nan 0.000 0.447 216 T N 0.416 114.980 114.554 0.016 0.000 2.932 216 T HA 0.558 4.909 4.350 0.003 0.000 0.289 216 T C -0.285 174.427 174.700 0.020 0.000 1.039 216 T CA -1.257 60.858 62.100 0.025 0.000 1.024 216 T CB 1.024 69.910 68.868 0.030 0.000 1.090 216 T HN 0.362 nan 8.240 nan 0.000 0.496 217 K N 1.094 121.509 120.400 0.024 0.000 2.472 217 K HA 0.494 4.815 4.320 0.003 0.000 0.280 217 K C 0.612 177.223 176.600 0.018 0.000 1.028 217 K CA 0.578 56.877 56.287 0.021 0.000 1.045 217 K CB -0.027 32.488 32.500 0.025 0.000 0.902 217 K HN 1.051 nan 8.250 nan 0.000 0.478 218 G N 0.729 109.537 108.800 0.014 0.000 2.368 218 G HA2 0.159 4.121 3.960 0.003 0.000 0.302 218 G HA3 0.159 4.121 3.960 0.003 0.000 0.302 218 G C 0.004 174.909 174.900 0.009 0.000 1.329 218 G CA -0.541 44.567 45.100 0.012 0.000 0.935 218 G HN 0.547 nan 8.290 nan 0.000 0.590 219 G N -0.353 108.452 108.800 0.008 0.000 3.371 219 G HA2 0.434 4.395 3.960 0.003 0.000 0.248 219 G HA3 0.434 4.395 3.960 0.003 0.000 0.248 219 G C 0.585 175.487 174.900 0.004 0.000 1.161 219 G CA 0.900 46.003 45.100 0.005 0.000 0.796 219 G HN 0.834 nan 8.290 nan 0.000 0.539 220 Q N 0.117 119.919 119.800 0.005 0.000 2.215 220 Q HA 0.698 5.039 4.340 0.003 0.000 0.256 220 Q C -0.143 175.857 176.000 0.001 0.000 0.972 220 Q CA -0.804 55.002 55.803 0.004 0.000 0.889 220 Q CB 1.677 30.419 28.738 0.006 0.000 1.281 220 Q HN -0.009 nan 8.270 nan 0.000 0.456 221 A N 2.353 125.173 122.820 -0.000 0.000 2.520 221 A HA 0.330 4.651 4.320 0.003 0.000 0.235 221 A C -2.006 175.575 177.584 -0.004 0.000 1.065 221 A CA -0.669 51.366 52.037 -0.004 0.000 0.764 221 A CB -0.894 18.103 19.000 -0.004 0.000 1.002 221 A HN 0.629 nan 8.150 nan 0.000 0.502 222 P HA 0.265 nan 4.420 nan 0.000 0.271 222 P C -0.720 176.576 177.300 -0.006 0.000 1.233 222 P CA -0.343 62.751 63.100 -0.010 0.000 0.789 222 P CB 0.429 32.116 31.700 -0.022 0.000 0.951 223 V N 2.869 122.783 119.914 -0.001 0.000 2.432 223 V HA 0.126 4.248 4.120 0.003 0.000 0.275 223 V C 0.308 176.402 176.094 0.000 0.000 1.043 223 V CA -0.273 62.031 62.300 0.007 0.000 0.925 223 V CB 0.815 32.652 31.823 0.023 0.000 0.985 223 V HN 0.415 nan 8.190 nan 0.000 0.466 224 Q N 3.843 123.642 119.800 -0.001 0.000 2.303 224 Q HA 0.523 4.865 4.340 0.003 0.000 0.257 224 Q C 0.120 176.123 176.000 0.004 0.000 0.941 224 Q CA -0.201 55.594 55.803 -0.012 0.000 0.931 224 Q CB 1.830 30.557 28.738 -0.017 0.000 1.215 224 Q HN 0.985 nan 8.270 nan 0.000 0.437 225 T N -0.930 113.621 114.554 -0.005 0.000 2.831 225 T HA 0.671 5.023 4.350 0.003 0.000 0.287 225 T C -0.464 174.206 174.700 -0.050 0.000 1.070 225 T CA -0.961 61.155 62.100 0.026 0.000 1.010 225 T CB 1.961 70.912 68.868 0.139 0.000 1.264 225 T HN 0.393 nan 8.240 nan 0.000 0.532 226 E N -0.318 119.864 120.200 -0.030 0.000 2.248 226 E HA 0.618 4.969 4.350 0.003 0.000 0.267 226 E C -0.905 175.605 176.600 -0.150 0.000 0.877 226 E CA -1.203 55.132 56.400 -0.107 0.000 0.759 226 E CB 2.337 32.012 29.700 -0.042 0.000 1.182 226 E HN 0.902 nan 8.360 nan 0.000 0.418 227 A N 1.929 124.553 122.820 -0.327 0.000 2.295 227 A HA 0.605 4.927 4.320 0.003 0.000 0.318 227 A C -0.301 177.235 177.584 -0.081 0.000 1.134 227 A CA -0.500 51.378 52.037 -0.266 0.000 0.827 227 A CB 1.287 19.985 19.000 -0.503 0.000 1.136 227 A HN 0.452 nan 8.150 nan 0.000 0.493 228 S N 0.717 116.425 115.700 0.013 0.000 2.451 228 S HA 0.471 4.943 4.470 0.003 0.000 0.301 228 S C 0.027 174.647 174.600 0.033 0.000 1.116 228 S CA -0.317 57.900 58.200 0.028 0.000 1.093 228 S CB 0.517 63.751 63.200 0.057 0.000 1.017 228 S HN 0.525 nan 8.310 nan 0.000 0.482 229 I N 2.944 123.530 120.570 0.028 0.000 2.710 229 I HA -0.017 4.155 4.170 0.003 0.000 0.286 229 I C 0.726 176.878 176.117 0.057 0.000 1.181 229 I CA 0.631 61.956 61.300 0.043 0.000 1.430 229 I CB 0.187 38.221 38.000 0.057 0.000 1.367 229 I HN 0.694 nan 8.210 nan 0.000 0.577 230 D N 2.306 122.743 120.400 0.063 0.000 3.028 230 D HA -0.227 4.415 4.640 0.003 0.000 0.207 230 D C 0.001 176.336 176.300 0.058 0.000 1.100 230 D CA 1.307 55.343 54.000 0.061 0.000 0.995 230 D CB -0.602 40.231 40.800 0.055 0.000 1.108 230 D HN 0.708 nan 8.370 nan 0.000 0.421 231 Q N 0.235 120.074 119.800 0.065 0.000 2.321 231 Q HA 0.467 4.809 4.340 0.003 0.000 0.270 231 Q C -0.917 175.128 176.000 0.076 0.000 1.032 231 Q CA -0.996 54.848 55.803 0.067 0.000 0.784 231 Q CB 1.333 30.115 28.738 0.073 0.000 1.264 231 Q HN 0.126 nan 8.270 nan 0.000 0.448 232 L N 4.729 125.975 121.223 0.039 0.000 2.584 232 L HA 0.086 4.427 4.340 0.003 0.000 0.272 232 L C -1.414 175.433 176.870 -0.038 0.000 1.195 232 L CA 0.800 55.620 54.840 -0.032 0.000 0.920 232 L CB -0.104 41.879 42.059 -0.126 0.000 1.173 232 L HN 0.662 nan 8.230 nan 0.000 0.489 233 Y N 5.755 126.005 120.300 -0.084 0.000 2.385 233 Y HA 0.357 4.909 4.550 0.002 0.000 0.341 233 Y C -0.149 175.787 175.900 0.059 0.000 0.965 233 Y CA -0.537 57.569 58.100 0.011 0.000 1.180 233 Y CB 0.087 38.588 38.460 0.068 0.000 1.139 233 Y HN 0.584 nan 8.280 nan 0.000 0.502 234 H N 7.736 126.619 119.070 -0.313 0.000 2.610 234 H HA 0.305 4.862 4.556 0.002 0.000 0.336 234 H C -0.736 174.380 175.328 -0.354 0.000 1.087 234 H CA 0.366 56.261 56.048 -0.256 0.000 1.405 234 H CB 0.745 30.406 29.762 -0.168 0.000 1.460 234 H HN 0.713 nan 8.280 nan 0.000 0.538 235 F N -0.908 118.952 119.950 -0.151 0.000 2.711 235 F HA 0.526 5.054 4.527 0.002 0.000 0.313 235 F C -0.839 175.032 175.800 0.119 0.000 1.141 235 F CA -1.160 56.790 58.000 -0.084 0.000 0.941 235 F CB 1.353 40.313 39.000 -0.066 0.000 1.349 235 F HN 0.373 nan 8.300 nan 0.000 0.464 236 T N 0.107 114.806 114.554 0.242 0.000 2.900 236 T HA 0.839 5.190 4.350 0.003 0.000 0.295 236 T C -1.341 173.548 174.700 0.316 0.000 1.044 236 T CA -0.758 61.476 62.100 0.223 0.000 0.995 236 T CB 1.780 70.720 68.868 0.121 0.000 1.072 236 T HN 0.865 nan 8.240 nan 0.000 0.473 237 L N 1.646 123.095 121.223 0.376 0.000 2.401 237 L HA 0.602 4.944 4.340 0.003 0.000 0.266 237 L C 0.035 177.090 176.870 0.307 0.000 0.991 237 L CA -1.162 53.846 54.840 0.281 0.000 0.818 237 L CB 2.459 44.623 42.059 0.174 0.000 1.321 237 L HN 0.629 nan 8.230 nan 0.000 0.413 238 K N 0.225 120.749 120.400 0.207 0.000 2.109 238 K HA 0.242 4.564 4.320 0.003 0.000 0.243 238 K C -0.721 175.970 176.600 0.152 0.000 1.006 238 K CA -0.918 55.494 56.287 0.209 0.000 0.917 238 K CB 0.794 33.372 32.500 0.130 0.000 1.081 238 K HN 0.524 nan 8.250 nan 0.000 0.468 239 D N -0.288 120.193 120.400 0.135 0.000 2.629 239 D HA -0.026 4.616 4.640 0.003 0.000 0.228 239 D C 0.939 177.275 176.300 0.061 0.000 1.127 239 D CA 2.145 56.188 54.000 0.072 0.000 0.855 239 D CB 0.172 41.019 40.800 0.078 0.000 1.180 239 D HN 0.660 nan 8.370 nan 0.000 0.484 240 G N 2.453 111.279 108.800 0.043 0.000 2.184 240 G HA2 -0.299 3.662 3.960 0.003 0.000 0.264 240 G HA3 -0.299 3.662 3.960 0.003 0.000 0.264 240 G C 0.228 175.147 174.900 0.033 0.000 0.975 240 G CA 0.621 45.742 45.100 0.035 0.000 0.642 240 G HN 0.616 nan 8.290 nan 0.000 0.536 241 E N -0.028 120.197 120.200 0.043 0.000 2.254 241 E HA 0.710 5.062 4.350 0.003 0.000 0.261 241 E C 0.230 176.840 176.600 0.017 0.000 1.051 241 E CA -0.052 56.370 56.400 0.037 0.000 0.902 241 E CB 1.641 31.378 29.700 0.061 0.000 1.168 241 E HN 0.663 nan 8.360 nan 0.000 0.423 242 S N -0.218 115.482 115.700 0.000 0.000 2.565 242 S HA 0.594 5.066 4.470 0.003 0.000 0.269 242 S C -0.885 173.671 174.600 -0.073 0.000 1.153 242 S CA -1.042 57.136 58.200 -0.037 0.000 0.835 242 S CB 0.559 63.737 63.200 -0.037 0.000 1.122 242 S HN 0.560 nan 8.310 nan 0.000 0.462 243 I N -1.218 119.257 120.570 -0.158 0.000 2.603 243 I HA 0.778 4.950 4.170 0.003 0.000 0.300 243 I C -0.767 175.220 176.117 -0.217 0.000 1.017 243 I CA -0.793 60.364 61.300 -0.239 0.000 1.098 243 I CB 1.923 39.626 38.000 -0.495 0.000 1.279 243 I HN 0.745 nan 8.210 nan 0.000 0.437 244 K N 4.678 124.961 120.400 -0.195 0.000 2.463 244 K HA 0.509 4.830 4.320 0.003 0.000 0.255 244 K C -1.561 174.916 176.600 -0.204 0.000 0.942 244 K CA -0.693 55.489 56.287 -0.175 0.000 0.814 244 K CB 2.304 34.731 32.500 -0.121 0.000 1.122 244 K HN 0.664 nan 8.250 nan 0.000 0.425 245 V N 4.428 124.205 119.914 -0.228 0.000 2.387 245 V HA 0.019 4.141 4.120 0.003 0.000 0.260 245 V C 1.479 177.463 176.094 -0.183 0.000 1.054 245 V CA -0.012 62.145 62.300 -0.238 0.000 0.967 245 V CB 0.395 32.052 31.823 -0.277 0.000 1.036 245 V HN 0.981 nan 8.190 nan 0.000 0.481 246 T N 0.303 114.763 114.554 -0.157 0.000 3.067 246 T HA -0.026 4.325 4.350 0.003 0.000 0.261 246 T C 0.855 175.488 174.700 -0.110 0.000 1.110 246 T CA 0.637 62.665 62.100 -0.119 0.000 1.113 246 T CB -0.203 68.606 68.868 -0.099 0.000 0.917 246 T HN 0.656 nan 8.240 nan 0.000 0.499 247 N N 0.916 119.540 118.700 -0.127 0.000 2.599 247 N HA 0.236 4.977 4.740 0.003 0.000 0.309 247 N C -0.699 174.719 175.510 -0.154 0.000 1.743 247 N CA -0.701 52.278 53.050 -0.119 0.000 0.918 247 N CB -0.161 38.268 38.487 -0.097 0.000 1.339 247 N HN 0.268 nan 8.380 nan 0.000 0.493 248 L N 1.361 122.484 121.223 -0.168 0.000 2.418 248 L HA 0.460 4.801 4.340 0.003 0.000 0.274 248 L C -2.503 174.248 176.870 -0.198 0.000 1.135 248 L CA -1.291 53.430 54.840 -0.198 0.000 0.870 248 L CB 0.221 42.155 42.059 -0.208 0.000 1.154 248 L HN 0.118 nan 8.230 nan 0.000 0.462 249 P HA 0.138 nan 4.420 nan 0.000 0.274 249 P C -0.952 176.260 177.300 -0.147 0.000 1.237 249 P CA -0.426 62.481 63.100 -0.322 0.000 0.793 249 P CB 0.626 31.790 31.700 -0.893 0.000 0.977 250 V N 1.397 121.278 119.914 -0.055 0.000 2.715 250 V HA 0.373 4.495 4.120 0.003 0.000 0.299 250 V C 1.589 177.730 176.094 0.077 0.000 1.054 250 V CA 1.241 63.549 62.300 0.013 0.000 1.077 250 V CB -0.339 31.492 31.823 0.013 0.000 0.972 250 V HN 1.012 nan 8.190 nan 0.000 0.484 251 G N 3.193 112.051 108.800 0.096 0.000 2.141 251 G HA2 -0.181 3.781 3.960 0.003 0.000 0.242 251 G HA3 -0.181 3.781 3.960 0.003 0.000 0.242 251 G C -0.108 174.900 174.900 0.180 0.000 0.982 251 G CA -0.052 45.133 45.100 0.142 0.000 0.662 251 G HN 0.774 nan 8.290 nan 0.000 0.527 252 V N 1.719 121.725 119.914 0.154 0.000 2.407 252 V HA 0.438 4.560 4.120 0.003 0.000 0.278 252 V C 0.034 176.253 176.094 0.209 0.000 1.037 252 V CA -0.905 61.494 62.300 0.164 0.000 0.900 252 V CB 1.556 33.428 31.823 0.081 0.000 0.983 252 V HN 0.257 nan 8.190 nan 0.000 0.459 253 D N 3.953 124.451 120.400 0.163 0.000 2.304 253 D HA 0.499 5.141 4.640 0.003 0.000 0.247 253 D C -0.552 175.867 176.300 0.199 0.000 1.089 253 D CA 0.361 54.427 54.000 0.109 0.000 0.910 253 D CB 1.291 42.116 40.800 0.043 0.000 1.199 253 D HN 0.622 nan 8.370 nan 0.000 0.426 254 Y N -2.327 118.001 120.300 0.046 0.000 2.609 254 Y HA 0.647 5.199 4.550 0.003 0.000 0.336 254 Y C -1.637 174.306 175.900 0.072 0.000 1.129 254 Y CA -1.230 56.902 58.100 0.055 0.000 1.040 254 Y CB 0.904 39.392 38.460 0.047 0.000 1.310 254 Y HN 0.085 nan 8.280 nan 0.000 0.460 255 V N 2.604 122.651 119.914 0.221 0.000 2.656 255 V HA 0.664 4.786 4.120 0.003 0.000 0.307 255 V C -0.924 175.351 176.094 0.301 0.000 1.051 255 V CA -0.872 61.530 62.300 0.171 0.000 0.893 255 V CB 1.762 33.649 31.823 0.108 0.000 0.999 255 V HN 0.746 nan 8.190 nan 0.000 0.426 256 V N 3.217 123.342 119.914 0.351 0.000 2.495 256 V HA 0.707 4.828 4.120 0.003 0.000 0.298 256 V C -0.047 176.310 176.094 0.439 0.000 1.031 256 V CA -0.237 62.322 62.300 0.432 0.000 0.871 256 V CB 2.091 34.257 31.823 0.572 0.000 0.988 256 V HN 0.969 nan 8.190 nan 0.000 0.432 257 T N 3.791 118.517 114.554 0.288 0.000 2.916 257 T HA 0.437 4.789 4.350 0.003 0.000 0.298 257 T C -0.767 173.903 174.700 -0.050 0.000 1.031 257 T CA -0.522 61.692 62.100 0.189 0.000 0.993 257 T CB 2.145 71.077 68.868 0.106 0.000 1.045 257 T HN 0.808 nan 8.240 nan 0.000 0.454 258 E N 1.612 121.718 120.200 -0.158 0.000 2.202 258 E HA 0.335 4.687 4.350 0.003 0.000 0.272 258 E C -0.801 175.634 176.600 -0.275 0.000 0.951 258 E CA -0.742 55.318 56.400 -0.568 0.000 0.813 258 E CB 0.926 30.206 29.700 -0.699 0.000 1.151 258 E HN 0.461 nan 8.360 nan 0.000 0.398 259 D N 1.740 121.944 120.400 -0.327 0.000 2.390 259 D HA -0.043 4.598 4.640 0.003 0.000 0.236 259 D C -0.566 175.512 176.300 -0.369 0.000 1.189 259 D CA 0.463 54.251 54.000 -0.354 0.000 0.887 259 D CB 0.486 40.964 40.800 -0.536 0.000 1.198 259 D HN 0.310 nan 8.370 nan 0.000 0.444 260 D N 0.650 120.840 120.400 -0.349 0.000 2.336 260 D HA 0.005 4.646 4.640 0.003 0.000 0.249 260 D C -0.447 175.639 176.300 -0.356 0.000 1.213 260 D CA -0.054 53.816 54.000 -0.216 0.000 0.870 260 D CB 0.066 40.792 40.800 -0.124 0.000 1.076 260 D HN 0.283 nan 8.370 nan 0.000 0.483 261 Y N 2.533 122.846 120.300 0.022 0.000 2.524 261 Y HA 0.199 4.751 4.550 0.003 0.000 0.266 261 Y C 1.913 177.893 175.900 0.134 0.000 1.180 261 Y CA -0.270 57.868 58.100 0.062 0.000 1.244 261 Y CB 0.384 38.878 38.460 0.057 0.000 1.125 261 Y HN 0.350 nan 8.280 nan 0.000 0.524 262 K N -0.002 120.502 120.400 0.174 0.000 2.211 262 K HA -0.184 4.138 4.320 0.003 0.000 0.204 262 K C 2.176 178.841 176.600 0.109 0.000 1.047 262 K CA 1.681 58.049 56.287 0.135 0.000 0.935 262 K CB -0.128 32.416 32.500 0.075 0.000 0.728 262 K HN 0.345 nan 8.250 nan 0.000 0.452 263 S N 0.836 116.587 115.700 0.084 0.000 2.474 263 S HA -0.096 4.376 4.470 0.003 0.000 0.235 263 S C 1.330 175.992 174.600 0.104 0.000 0.997 263 S CA 0.791 59.030 58.200 0.066 0.000 0.949 263 S CB -0.037 63.178 63.200 0.025 0.000 0.766 263 S HN 0.290 nan 8.310 nan 0.000 0.517 264 E N 0.759 121.074 120.200 0.191 0.000 2.444 264 E HA 0.159 4.511 4.350 0.003 0.000 0.191 264 E C -0.355 176.338 176.600 0.155 0.000 1.041 264 E CA -0.295 56.242 56.400 0.228 0.000 0.883 264 E CB 0.157 30.081 29.700 0.372 0.000 1.024 264 E HN 0.237 nan 8.360 nan 0.000 0.470 265 K N -0.560 119.901 120.400 0.102 0.000 3.291 265 K HA -0.181 4.141 4.320 0.003 0.000 0.290 265 K C -1.032 175.504 176.600 -0.107 0.000 1.235 265 K CA 0.795 57.066 56.287 -0.028 0.000 0.848 265 K CB -2.440 29.987 32.500 -0.121 0.000 1.295 265 K HN 0.258 nan 8.250 nan 0.000 0.497 266 Y N 0.987 121.324 120.300 0.061 0.000 2.334 266 Y HA 0.298 4.850 4.550 0.003 0.000 0.328 266 Y C 1.368 177.312 175.900 0.073 0.000 1.130 266 Y CA -0.189 57.955 58.100 0.073 0.000 1.163 266 Y CB 1.401 39.956 38.460 0.159 0.000 1.207 266 Y HN 0.095 nan 8.280 nan 0.000 0.471 267 T N -0.917 113.754 114.554 0.194 0.000 2.859 267 T HA 0.608 4.960 4.350 0.003 0.000 0.281 267 T C -0.374 174.413 174.700 0.145 0.000 1.005 267 T CA -0.851 61.332 62.100 0.138 0.000 1.025 267 T CB 1.307 70.217 68.868 0.070 0.000 0.977 267 T HN 0.520 nan 8.240 nan 0.000 0.458 268 T N 3.526 118.155 114.554 0.126 0.000 2.807 268 T HA 0.567 4.918 4.350 0.003 0.000 0.279 268 T C -0.594 174.147 174.700 0.069 0.000 0.993 268 T CA -0.760 61.410 62.100 0.117 0.000 0.970 268 T CB 0.795 69.765 68.868 0.171 0.000 0.950 268 T HN 0.731 nan 8.240 nan 0.000 0.441 269 N N 0.685 119.404 118.700 0.030 0.000 2.240 269 N HA 0.670 5.412 4.740 0.003 0.000 0.302 269 N C -1.336 174.099 175.510 -0.124 0.000 1.106 269 N CA -0.733 52.300 53.050 -0.029 0.000 0.778 269 N CB 2.017 40.491 38.487 -0.022 0.000 1.431 269 N HN 0.292 nan 8.380 nan 0.000 0.479 270 V N 0.436 120.228 119.914 -0.203 0.000 2.459 270 V HA 0.413 4.535 4.120 0.003 0.000 0.295 270 V C -0.293 175.669 176.094 -0.221 0.000 1.029 270 V CA -0.691 61.380 62.300 -0.382 0.000 0.874 270 V CB 1.518 33.025 31.823 -0.527 0.000 0.985 270 V HN 0.671 nan 8.190 nan 0.000 0.438 271 E N 3.225 123.307 120.200 -0.197 0.000 2.114 271 E HA 0.540 4.891 4.350 0.003 0.000 0.266 271 E C -1.463 175.084 176.600 -0.088 0.000 0.896 271 E CA -0.467 55.870 56.400 -0.105 0.000 0.750 271 E CB 1.785 31.448 29.700 -0.063 0.000 1.121 271 E HN 0.542 nan 8.360 nan 0.000 0.413 272 V N 3.785 123.662 119.914 -0.062 0.000 2.383 272 V HA 0.269 4.390 4.120 0.003 0.000 0.275 272 V C -0.025 176.066 176.094 -0.004 0.000 1.036 272 V CA -0.408 61.879 62.300 -0.022 0.000 0.889 272 V CB 1.336 33.149 31.823 -0.017 0.000 0.985 272 V HN 0.594 nan 8.190 nan 0.000 0.459 273 S N 7.345 123.052 115.700 0.012 0.000 2.259 273 S HA 0.443 4.915 4.470 0.003 0.000 0.181 273 S C -2.412 172.199 174.600 0.018 0.000 1.589 273 S CA -1.232 56.973 58.200 0.009 0.000 1.234 273 S CB 0.846 64.047 63.200 0.003 0.000 1.119 273 S HN 0.605 nan 8.310 nan 0.000 0.458 274 P HA 0.060 nan 4.420 nan 0.000 0.268 274 P C 0.498 177.807 177.300 0.014 0.000 1.205 274 P CA -0.072 63.042 63.100 0.024 0.000 0.771 274 P CB 0.640 32.354 31.700 0.024 0.000 0.858 275 Q N 0.736 120.543 119.800 0.012 0.000 2.368 275 Q HA -0.179 4.163 4.340 0.003 0.000 0.210 275 Q C -0.202 175.802 176.000 0.006 0.000 0.982 275 Q CA 1.278 57.084 55.803 0.006 0.000 0.884 275 Q CB 0.001 28.741 28.738 0.003 0.000 0.933 275 Q HN 0.390 nan 8.270 nan 0.000 0.460 276 D N -1.169 119.236 120.400 0.008 0.000 2.590 276 D HA 0.254 4.895 4.640 0.003 0.000 0.280 276 D C 0.420 176.724 176.300 0.007 0.000 1.197 276 D CA 0.625 54.629 54.000 0.007 0.000 0.967 276 D CB 0.361 41.166 40.800 0.008 0.000 0.987 276 D HN 0.351 nan 8.370 nan 0.000 0.508 277 G N 1.865 110.668 108.800 0.005 0.000 3.444 277 G HA2 -0.351 3.611 3.960 0.003 0.000 0.222 277 G HA3 -0.351 3.611 3.960 0.003 0.000 0.222 277 G C 0.906 175.807 174.900 0.002 0.000 1.358 277 G CA 0.045 45.147 45.100 0.003 0.000 0.880 277 G HN 0.744 nan 8.290 nan 0.000 0.555 278 A N 1.375 124.197 122.820 0.003 0.000 3.017 278 A HA 0.534 4.856 4.320 0.003 0.000 0.283 278 A C 0.782 178.366 177.584 -0.001 0.000 1.892 278 A CA 0.708 52.746 52.037 0.001 0.000 1.469 278 A CB -0.434 18.567 19.000 0.002 0.000 0.999 278 A HN 1.255 nan 8.150 nan 0.000 0.605 279 V N 2.827 122.738 119.914 -0.004 0.000 2.479 279 V HA 0.091 4.213 4.120 0.003 0.000 0.281 279 V C 0.673 176.760 176.094 -0.013 0.000 1.031 279 V CA 0.333 62.628 62.300 -0.007 0.000 1.038 279 V CB 0.724 32.543 31.823 -0.008 0.000 0.981 279 V HN 0.764 nan 8.190 nan 0.000 0.478 280 K N 4.564 124.954 120.400 -0.018 0.000 2.207 280 K HA 0.426 4.747 4.320 0.003 0.000 0.255 280 K C -0.671 175.907 176.600 -0.036 0.000 0.941 280 K CA -0.727 55.545 56.287 -0.024 0.000 0.825 280 K CB 1.011 33.496 32.500 -0.024 0.000 1.119 280 K HN 0.646 nan 8.250 nan 0.000 0.430 281 N N 4.606 123.284 118.700 -0.035 0.000 2.399 281 N HA 0.346 5.088 4.740 0.003 0.000 0.280 281 N C -1.114 174.369 175.510 -0.045 0.000 1.008 281 N CA -0.457 52.566 53.050 -0.044 0.000 0.894 281 N CB 1.240 39.707 38.487 -0.033 0.000 1.273 281 N HN 0.439 nan 8.380 nan 0.000 0.486 282 I N 1.489 122.020 120.570 -0.064 0.000 2.378 282 I HA 0.338 4.510 4.170 0.003 0.000 0.291 282 I C 0.683 176.773 176.117 -0.045 0.000 0.992 282 I CA -1.094 60.175 61.300 -0.052 0.000 1.154 282 I CB 1.009 38.974 38.000 -0.059 0.000 1.315 282 I HN 0.345 nan 8.210 nan 0.000 0.448 283 A N 4.612 127.419 122.820 -0.022 0.000 2.520 283 A HA 0.579 4.901 4.320 0.003 0.000 0.245 283 A C 0.916 178.502 177.584 0.004 0.000 1.072 283 A CA 1.008 53.041 52.037 -0.007 0.000 0.761 283 A CB -0.182 18.819 19.000 0.002 0.000 1.004 283 A HN 1.347 nan 8.150 nan 0.000 0.499 284 G N 1.682 110.494 108.800 0.020 0.000 2.418 284 G HA2 -0.183 3.779 3.960 0.003 0.000 0.206 284 G HA3 -0.183 3.779 3.960 0.003 0.000 0.206 284 G C 0.501 175.455 174.900 0.090 0.000 1.202 284 G CA 0.386 45.516 45.100 0.051 0.000 1.061 284 G HN 0.949 nan 8.290 nan 0.000 0.563 285 N N 0.066 118.837 118.700 0.117 0.000 2.356 285 N HA 0.361 5.102 4.740 0.003 0.000 0.178 285 N C 0.402 176.101 175.510 0.315 0.000 1.075 285 N CA 1.476 54.640 53.050 0.191 0.000 0.889 285 N CB 0.456 39.003 38.487 0.101 0.000 0.999 285 N HN 0.860 nan 8.380 nan 0.000 0.464 286 S N -1.065 114.767 115.700 0.220 0.000 2.536 286 S HA 0.391 4.863 4.470 0.003 0.000 0.271 286 S C -0.481 174.197 174.600 0.130 0.000 1.134 286 S CA -0.736 57.605 58.200 0.234 0.000 0.897 286 S CB 0.557 63.843 63.200 0.143 0.000 1.094 286 S HN 0.275 nan 8.310 nan 0.000 0.473 287 T N 1.800 116.452 114.554 0.164 0.000 2.802 287 T HA 0.424 4.775 4.350 0.003 0.000 0.305 287 T C 0.331 175.050 174.700 0.032 0.000 1.053 287 T CA -0.414 61.722 62.100 0.061 0.000 1.058 287 T CB 0.198 69.120 68.868 0.090 0.000 0.988 287 T HN 0.604 nan 8.240 nan 0.000 0.539 288 E N 0.427 120.618 120.200 -0.014 0.000 2.605 288 E HA 0.075 4.427 4.350 0.003 0.000 0.255 288 E C 0.203 176.760 176.600 -0.070 0.000 1.369 288 E CA -0.374 56.007 56.400 -0.031 0.000 1.017 288 E CB 0.229 29.904 29.700 -0.040 0.000 1.086 288 E HN 0.785 nan 8.360 nan 0.000 0.605 289 Q N 1.424 121.179 119.800 -0.076 0.000 2.324 289 Q HA 0.013 4.355 4.340 0.003 0.000 0.257 289 Q C -0.574 175.302 176.000 -0.208 0.000 1.080 289 Q CA -0.058 55.672 55.803 -0.123 0.000 0.907 289 Q CB 0.406 29.106 28.738 -0.063 0.000 1.274 289 Q HN 0.176 nan 8.270 nan 0.000 0.434 290 E N 2.348 122.285 120.200 -0.438 0.000 2.283 290 E HA 0.317 4.668 4.350 0.003 0.000 0.267 290 E C -0.777 175.564 176.600 -0.431 0.000 1.045 290 E CA -0.277 55.810 56.400 -0.522 0.000 0.884 290 E CB 1.717 30.876 29.700 -0.902 0.000 1.106 290 E HN 0.490 nan 8.360 nan 0.000 0.408 291 T N 0.905 115.360 114.554 -0.165 0.000 2.812 291 T HA 0.215 4.566 4.350 0.003 0.000 0.282 291 T C -0.004 174.784 174.700 0.148 0.000 0.990 291 T CA -0.763 61.345 62.100 0.014 0.000 0.960 291 T CB 0.984 69.869 68.868 0.028 0.000 0.948 291 T HN 0.462 nan 8.240 nan 0.000 0.438 292 S N 2.995 118.859 115.700 0.274 0.000 2.560 292 S HA 0.434 4.906 4.470 0.003 0.000 0.284 292 S C 0.598 175.263 174.600 0.109 0.000 1.327 292 S CA -0.493 57.837 58.200 0.217 0.000 1.055 292 S CB 0.210 63.491 63.200 0.135 0.000 0.868 292 S HN 0.857 nan 8.310 nan 0.000 0.506 293 T N -1.055 113.545 114.554 0.076 0.000 2.762 293 T HA 0.448 4.800 4.350 0.003 0.000 0.272 293 T C 0.596 175.311 174.700 0.024 0.000 0.982 293 T CA -0.141 61.987 62.100 0.047 0.000 1.013 293 T CB 0.484 69.377 68.868 0.042 0.000 1.309 293 T HN 0.539 nan 8.240 nan 0.000 0.572 294 D N 0.131 120.541 120.400 0.017 0.000 2.190 294 D HA -0.096 4.546 4.640 0.003 0.000 0.200 294 D C 0.370 176.670 176.300 0.001 0.000 0.992 294 D CA 1.358 55.362 54.000 0.006 0.000 0.854 294 D CB -0.389 40.416 40.800 0.008 0.000 0.936 294 D HN 0.597 nan 8.370 nan 0.000 0.462 295 K N 0.306 120.710 120.400 0.007 0.000 2.123 295 K HA 0.257 4.578 4.320 0.003 0.000 0.248 295 K C -0.435 176.165 176.600 0.001 0.000 0.969 295 K CA -0.929 55.359 56.287 0.003 0.000 0.882 295 K CB 1.178 33.682 32.500 0.007 0.000 1.080 295 K HN -0.104 nan 8.250 nan 0.000 0.441 296 D N 1.413 121.808 120.400 -0.007 0.000 2.399 296 D HA 0.038 4.680 4.640 0.003 0.000 0.241 296 D C -0.433 175.866 176.300 -0.001 0.000 1.133 296 D CA 0.272 54.263 54.000 -0.015 0.000 0.890 296 D CB 0.703 41.490 40.800 -0.021 0.000 1.201 296 D HN 0.186 nan 8.370 nan 0.000 0.432 297 M N 1.050 120.647 119.600 -0.004 0.000 2.383 297 M HA 0.293 4.775 4.480 0.003 0.000 0.325 297 M C -1.146 175.159 176.300 0.008 0.000 1.092 297 M CA -0.228 55.086 55.300 0.024 0.000 0.961 297 M CB 1.956 34.600 32.600 0.074 0.000 1.672 297 M HN 0.048 nan 8.290 nan 0.000 0.438 298 T N 6.429 120.996 114.554 0.021 0.000 2.809 298 T HA 0.645 4.996 4.350 0.003 0.000 0.284 298 T C -0.528 174.196 174.700 0.040 0.000 0.992 298 T CA -0.355 61.756 62.100 0.019 0.000 0.957 298 T CB 0.378 69.250 68.868 0.007 0.000 0.942 298 T HN 0.596 nan 8.240 nan 0.000 0.439 299 I N 3.229 123.839 120.570 0.067 0.000 2.362 299 I HA 0.337 4.508 4.170 0.003 0.000 0.289 299 I C 0.036 176.216 176.117 0.106 0.000 0.994 299 I CA -0.657 60.693 61.300 0.083 0.000 1.158 299 I CB 1.687 39.788 38.000 0.167 0.000 1.315 299 I HN 0.490 nan 8.210 nan 0.000 0.451 300 T N 6.297 120.863 114.554 0.020 0.000 2.770 300 T HA 0.473 4.824 4.350 0.003 0.000 0.283 300 T C -0.471 174.221 174.700 -0.014 0.000 0.988 300 T CA -0.306 61.829 62.100 0.058 0.000 0.957 300 T CB 0.521 69.403 68.868 0.024 0.000 0.930 300 T HN 0.122 nan 8.240 nan 0.000 0.443 301 F N 2.301 122.289 119.950 0.062 0.000 2.391 301 F HA 0.345 4.873 4.527 0.003 0.000 0.359 301 F C 1.126 176.925 175.800 -0.002 0.000 1.122 301 F CA -0.591 57.461 58.000 0.088 0.000 1.120 301 F CB 1.127 40.287 39.000 0.267 0.000 1.142 301 F HN 0.356 nan 8.300 nan 0.000 0.483 302 T N 4.352 118.954 114.554 0.081 0.000 2.758 302 T HA 0.274 4.626 4.350 0.003 0.000 0.285 302 T C -0.313 174.386 174.700 -0.002 0.000 0.981 302 T CA -0.845 61.264 62.100 0.016 0.000 0.965 302 T CB 0.296 69.167 68.868 0.005 0.000 0.927 302 T HN 0.378 nan 8.240 nan 0.000 0.448 303 N N 3.503 122.151 118.700 -0.087 0.000 2.476 303 N HA 0.231 4.973 4.740 0.003 0.000 0.257 303 N C -0.561 175.057 175.510 0.181 0.000 0.970 303 N CA -0.527 52.507 53.050 -0.027 0.000 0.938 303 N CB 2.093 40.316 38.487 -0.439 0.000 1.144 303 N HN 0.488 nan 8.380 nan 0.000 0.500 304 K N 2.047 122.562 120.400 0.192 0.000 2.265 304 K HA 0.268 4.590 4.320 0.003 0.000 0.267 304 K C -0.863 175.724 176.600 -0.023 0.000 0.994 304 K CA -0.545 55.796 56.287 0.090 0.000 0.860 304 K CB 1.255 33.773 32.500 0.030 0.000 1.099 304 K HN 0.339 nan 8.250 nan 0.000 0.448 305 K N 3.753 124.014 120.400 -0.231 0.000 2.426 305 K HA 0.342 4.663 4.320 0.003 0.000 0.254 305 K C -1.572 174.788 176.600 -0.400 0.000 0.936 305 K CA -0.788 55.182 56.287 -0.529 0.000 0.801 305 K CB 1.836 33.641 32.500 -1.158 0.000 1.139 305 K HN 0.336 nan 8.250 nan 0.000 0.424 306 V N 5.276 124.980 119.914 -0.350 0.000 2.513 306 V HA 0.457 4.579 4.120 0.003 0.000 0.299 306 V C -0.433 175.493 176.094 -0.280 0.000 1.035 306 V CA -0.691 61.468 62.300 -0.235 0.000 0.889 306 V CB 1.075 32.835 31.823 -0.104 0.000 0.988 306 V HN 0.642 nan 8.190 nan 0.000 0.440 307 F N 0.000 119.921 119.950 -0.049 0.000 2.286 307 F HA 0.000 4.528 4.527 0.002 0.000 0.279 307 F CA 0.000 57.978 58.000 -0.037 0.000 1.383 307 F CB 0.000 38.982 39.000 -0.030 0.000 1.145 307 F HN 0.000 nan 8.300 nan 0.000 0.574