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 1jwv_1_A DATA FIRST_RESID 26 DATA SEQUENCE HPETLVKVKD AEDQLGARVG YIELDLNSGK ILESFRPEER FPMMSTFKVL DATA SEQUENCE LcGAVLSRVD AGQEQLGRRI HYSQNDLVEY SPVTEKHLTD GMTVRELcSA DATA SEQUENCE AITMSDNTAA NLLLTTIGGP KELTAFLHNM GDHVTRLDRW EPELNEAIPN DATA SEQUENCE DERDTTMPAA MATTLRKLLT GELLTLASRQ QLIDWMEADK VAGPLLRSAL DATA SEQUENCE PAGWFIADKS GAAXERGSRG IIAALGPXDG KPSRIVVIYT TGSQATMDER DATA SEQUENCE NRQIAEIGAS LIKHW 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 26 H HA 0.000 nan 4.556 nan 0.000 0.296 26 H C 0.000 175.259 175.328 -0.115 0.000 0.993 26 H CA 0.000 56.001 56.048 -0.078 0.000 1.023 26 H CB 0.000 29.669 29.762 -0.155 0.000 1.292 27 P HA -0.117 nan 4.420 nan 0.000 0.219 27 P C 1.147 178.449 177.300 0.002 0.000 1.146 27 P CA 1.046 64.091 63.100 -0.091 0.000 0.808 27 P CB 0.437 32.037 31.700 -0.167 0.000 0.779 28 E N -0.997 119.279 120.200 0.127 0.000 2.204 28 E HA -0.099 4.270 4.350 0.031 0.000 0.195 28 E C 1.714 178.270 176.600 -0.072 0.000 0.990 28 E CA 1.243 57.598 56.400 -0.076 0.000 0.821 28 E CB -0.919 28.538 29.700 -0.404 0.000 0.750 28 E HN 0.306 nan 8.360 nan 0.000 0.477 29 T N 1.441 115.968 114.554 -0.046 0.000 2.904 29 T HA 0.014 4.383 4.350 0.031 0.000 0.267 29 T C 2.021 176.640 174.700 -0.136 0.000 1.059 29 T CA 0.367 62.445 62.100 -0.038 0.000 1.137 29 T CB -0.010 68.883 68.868 0.042 0.000 0.879 29 T HN 0.108 nan 8.240 nan 0.000 0.467 30 L N 0.703 121.860 121.223 -0.109 0.000 2.201 30 L HA -0.029 4.330 4.340 0.031 0.000 0.212 30 L C 2.535 179.275 176.870 -0.217 0.000 1.105 30 L CA 0.530 55.260 54.840 -0.183 0.000 0.775 30 L CB -0.636 41.349 42.059 -0.123 0.000 0.913 30 L HN 0.150 nan 8.230 nan 0.000 0.440 31 V N 0.289 120.119 119.914 -0.140 0.000 2.295 31 V HA -0.290 3.848 4.120 0.031 0.000 0.246 31 V C 2.624 178.638 176.094 -0.133 0.000 1.049 31 V CA 1.925 64.153 62.300 -0.120 0.000 1.024 31 V CB -0.365 31.418 31.823 -0.068 0.000 0.648 31 V HN 0.369 nan 8.190 nan 0.000 0.447 32 K N 0.193 120.518 120.400 -0.126 0.000 2.057 32 K HA -0.102 4.237 4.320 0.031 0.000 0.206 32 K C 1.844 178.342 176.600 -0.169 0.000 1.050 32 K CA 1.637 57.851 56.287 -0.122 0.000 0.935 32 K CB -0.679 31.761 32.500 -0.101 0.000 0.715 32 K HN 0.279 nan 8.250 nan 0.000 0.439 33 V N 1.256 121.017 119.914 -0.256 0.000 2.295 33 V HA -0.236 3.903 4.120 0.031 0.000 0.246 33 V C 2.079 178.014 176.094 -0.264 0.000 1.049 33 V CA 2.071 64.200 62.300 -0.285 0.000 1.024 33 V CB -0.396 31.189 31.823 -0.396 0.000 0.648 33 V HN 0.339 nan 8.190 nan 0.000 0.447 34 K N -0.134 120.029 120.400 -0.396 0.000 2.211 34 K HA -0.187 4.152 4.320 0.031 0.000 0.203 34 K C 1.886 178.402 176.600 -0.141 0.000 1.050 34 K CA 1.537 57.604 56.287 -0.366 0.000 0.945 34 K CB -0.249 31.983 32.500 -0.446 0.000 0.732 34 K HN 0.521 nan 8.250 nan 0.000 0.451 35 D N 1.015 121.342 120.400 -0.122 0.000 2.144 35 D HA -0.116 4.543 4.640 0.031 0.000 0.200 35 D C 1.799 178.077 176.300 -0.037 0.000 0.978 35 D CA 1.250 55.211 54.000 -0.064 0.000 0.833 35 D CB 0.081 40.844 40.800 -0.062 0.000 0.961 35 D HN 0.148 nan 8.370 nan 0.000 0.470 36 A N 0.506 123.299 122.820 -0.046 0.000 1.883 36 A HA -0.231 4.108 4.320 0.031 0.000 0.217 36 A C 2.198 179.801 177.584 0.032 0.000 1.186 36 A CA 1.965 53.995 52.037 -0.012 0.000 0.624 36 A CB -0.984 18.002 19.000 -0.023 0.000 0.822 36 A HN 0.460 nan 8.150 nan 0.000 0.444 37 E N -0.369 119.868 120.200 0.063 0.000 2.118 37 E HA -0.281 4.087 4.350 0.031 0.000 0.195 37 E C 1.663 178.314 176.600 0.086 0.000 0.992 37 E CA 1.542 58.017 56.400 0.125 0.000 0.804 37 E CB -0.195 29.649 29.700 0.239 0.000 0.741 37 E HN 0.590 nan 8.360 nan 0.000 0.458 38 D N -0.238 120.193 120.400 0.051 0.000 2.084 38 D HA -0.183 4.476 4.640 0.031 0.000 0.196 38 D C 1.969 178.288 176.300 0.030 0.000 0.985 38 D CA 1.253 55.275 54.000 0.037 0.000 0.826 38 D CB -0.026 40.784 40.800 0.016 0.000 0.978 38 D HN 0.123 nan 8.370 nan 0.000 0.456 39 Q N -0.236 119.577 119.800 0.021 0.000 2.170 39 Q HA -0.035 4.324 4.340 0.031 0.000 0.203 39 Q C 2.343 178.359 176.000 0.026 0.000 0.976 39 Q CA 0.711 56.524 55.803 0.017 0.000 0.858 39 Q CB -0.185 28.557 28.738 0.007 0.000 0.907 39 Q HN 0.448 nan 8.270 nan 0.000 0.433 40 L N -0.842 120.403 121.223 0.038 0.000 2.509 40 L HA 0.162 4.521 4.340 0.031 0.000 0.222 40 L C 1.007 177.907 176.870 0.051 0.000 1.123 40 L CA 0.347 55.213 54.840 0.045 0.000 0.856 40 L CB -0.257 41.837 42.059 0.057 0.000 0.985 40 L HN 0.284 nan 8.230 nan 0.000 0.456 41 G N 1.033 109.865 108.800 0.053 0.000 2.305 41 G HA2 -0.126 3.852 3.960 0.031 0.000 0.287 41 G HA3 -0.126 3.852 3.960 0.031 0.000 0.287 41 G C 0.080 175.018 174.900 0.063 0.000 1.036 41 G CA 0.372 45.504 45.100 0.052 0.000 0.887 41 G HN 0.627 nan 8.290 nan 0.000 0.505 42 A N -1.043 121.828 122.820 0.086 0.000 2.608 42 A HA 0.815 5.154 4.320 0.031 0.000 0.292 42 A C 0.112 177.788 177.584 0.154 0.000 1.066 42 A CA -0.601 51.498 52.037 0.104 0.000 0.676 42 A CB 0.918 19.980 19.000 0.103 0.000 1.277 42 A HN 0.568 nan 8.150 nan 0.000 0.413 43 R N 0.004 120.609 120.500 0.174 0.000 2.640 43 R HA 0.389 4.748 4.340 0.031 0.000 0.270 43 R C -0.807 175.730 176.300 0.396 0.000 1.024 43 R CA 0.184 56.438 56.100 0.257 0.000 1.085 43 R CB 0.461 30.874 30.300 0.189 0.000 0.963 43 R HN 0.407 nan 8.270 nan 0.000 0.426 44 V N 1.535 121.680 119.914 0.385 0.000 2.588 44 V HA 0.514 4.653 4.120 0.031 0.000 0.304 44 V C 0.326 176.570 176.094 0.249 0.000 1.042 44 V CA -0.775 61.693 62.300 0.280 0.000 0.877 44 V CB 2.126 34.105 31.823 0.261 0.000 0.996 44 V HN 0.952 nan 8.190 nan 0.000 0.425 45 G N 2.523 111.223 108.800 -0.166 0.000 2.416 45 G HA2 0.666 4.645 3.960 0.031 0.000 0.329 45 G HA3 0.666 4.645 3.960 0.031 0.000 0.329 45 G C -1.947 172.995 174.900 0.070 0.000 1.173 45 G CA -0.462 44.559 45.100 -0.132 0.000 0.929 45 G HN 0.630 nan 8.290 nan 0.000 0.475 46 Y N 1.128 121.461 120.300 0.056 0.000 2.544 46 Y HA 0.745 5.311 4.550 0.026 0.000 0.342 46 Y C -1.478 174.466 175.900 0.075 0.000 1.062 46 Y CA -1.416 56.719 58.100 0.059 0.000 1.023 46 Y CB 2.068 40.600 38.460 0.121 0.000 1.308 46 Y HN 0.634 nan 8.280 nan 0.000 0.457 47 I N 4.250 124.408 120.570 -0.686 0.000 2.753 47 I HA 0.305 4.494 4.170 0.031 0.000 0.291 47 I C -1.891 173.789 176.117 -0.728 0.000 1.425 47 I CA -0.398 60.542 61.300 -0.600 0.000 1.039 47 I CB 1.887 39.762 38.000 -0.208 0.000 1.349 47 I HN 0.801 nan 8.210 nan 0.000 0.430 48 E N 7.284 127.146 120.200 -0.563 0.000 2.165 48 E HA 0.521 4.890 4.350 0.031 0.000 0.266 48 E C -2.053 174.434 176.600 -0.188 0.000 0.889 48 E CA -0.696 55.513 56.400 -0.318 0.000 0.756 48 E CB 1.982 31.566 29.700 -0.194 0.000 1.131 48 E HN 0.489 nan 8.360 nan 0.000 0.411 49 L N 4.080 125.221 121.223 -0.137 0.000 2.365 49 L HA 0.382 4.741 4.340 0.031 0.000 0.273 49 L C -0.959 175.854 176.870 -0.094 0.000 1.000 49 L CA -0.485 54.295 54.840 -0.101 0.000 0.819 49 L CB 1.937 43.953 42.059 -0.071 0.000 1.284 49 L HN 0.597 nan 8.230 nan 0.000 0.418 50 D N 2.281 122.624 120.400 -0.095 0.000 2.383 50 D HA 0.099 4.758 4.640 0.031 0.000 0.252 50 D C 1.006 177.272 176.300 -0.056 0.000 1.166 50 D CA -0.115 53.829 54.000 -0.093 0.000 0.879 50 D CB 0.962 41.709 40.800 -0.089 0.000 1.164 50 D HN 0.557 nan 8.370 nan 0.000 0.462 51 L N 5.010 126.210 121.223 -0.038 0.000 2.046 51 L HA -0.109 4.250 4.340 0.031 0.000 0.208 51 L C 1.658 178.512 176.870 -0.027 0.000 1.077 51 L CA 1.709 56.537 54.840 -0.020 0.000 0.747 51 L CB -0.846 41.211 42.059 -0.003 0.000 0.896 51 L HN 0.669 nan 8.230 nan 0.000 0.432 52 N N -1.143 117.537 118.700 -0.033 0.000 2.109 52 N HA -0.171 4.588 4.740 0.031 0.000 0.188 52 N C 1.789 177.279 175.510 -0.034 0.000 1.034 52 N CA 1.656 54.686 53.050 -0.034 0.000 0.846 52 N CB 0.055 38.521 38.487 -0.035 0.000 1.010 52 N HN 0.562 nan 8.380 nan 0.000 0.425 53 S N -1.158 114.519 115.700 -0.038 0.000 2.478 53 S HA 0.215 4.704 4.470 0.031 0.000 0.222 53 S C 1.490 176.067 174.600 -0.038 0.000 1.008 53 S CA 0.919 59.097 58.200 -0.037 0.000 0.928 53 S CB 0.134 63.310 63.200 -0.040 0.000 0.781 53 S HN 0.549 nan 8.310 nan 0.000 0.518 54 G N 1.515 110.291 108.800 -0.041 0.000 2.159 54 G HA2 -0.316 3.663 3.960 0.031 0.000 0.256 54 G HA3 -0.316 3.663 3.960 0.031 0.000 0.256 54 G C -0.029 174.844 174.900 -0.045 0.000 0.977 54 G CA 0.396 45.472 45.100 -0.040 0.000 0.652 54 G HN 0.791 nan 8.290 nan 0.000 0.531 55 K N 0.707 121.077 120.400 -0.050 0.000 2.401 55 K HA 0.433 4.771 4.320 0.031 0.000 0.278 55 K C 0.708 177.272 176.600 -0.061 0.000 1.018 55 K CA -0.622 55.634 56.287 -0.052 0.000 0.981 55 K CB 0.100 32.569 32.500 -0.052 0.000 0.933 55 K HN 0.260 nan 8.250 nan 0.000 0.477 56 I N 7.023 127.561 120.570 -0.054 0.000 2.436 56 I HA -0.061 4.128 4.170 0.031 0.000 0.289 56 I C 1.111 177.192 176.117 -0.059 0.000 1.083 56 I CA -0.105 61.159 61.300 -0.060 0.000 1.372 56 I CB 0.602 38.576 38.000 -0.044 0.000 1.408 56 I HN 0.686 nan 8.210 nan 0.000 0.516 57 L N 4.755 125.932 121.223 -0.077 0.000 2.249 57 L HA 0.154 4.513 4.340 0.031 0.000 0.207 57 L C 0.516 177.367 176.870 -0.032 0.000 1.090 57 L CA 0.841 55.641 54.840 -0.068 0.000 0.802 57 L CB -0.086 41.912 42.059 -0.102 0.000 0.947 57 L HN 0.581 nan 8.230 nan 0.000 0.453 58 E N -0.943 119.242 120.200 -0.025 0.000 2.388 58 E HA 0.454 4.823 4.350 0.031 0.000 0.280 58 E C -1.295 175.327 176.600 0.037 0.000 1.019 58 E CA -0.334 56.098 56.400 0.053 0.000 0.806 58 E CB 1.987 31.782 29.700 0.159 0.000 1.246 58 E HN 0.040 nan 8.360 nan 0.000 0.443 59 S N 1.187 116.975 115.700 0.148 0.000 2.615 59 S HA 0.836 5.325 4.470 0.031 0.000 0.269 59 S C -1.729 173.099 174.600 0.381 0.000 1.161 59 S CA -0.825 57.481 58.200 0.176 0.000 0.817 59 S CB 1.229 64.474 63.200 0.075 0.000 1.131 59 S HN 0.438 nan 8.310 nan 0.000 0.467 60 F N 1.650 121.708 119.950 0.180 0.000 2.651 60 F HA 0.556 5.103 4.527 0.034 0.000 0.329 60 F C 0.169 176.074 175.800 0.174 0.000 1.186 60 F CA -0.629 57.473 58.000 0.169 0.000 1.046 60 F CB 1.420 40.531 39.000 0.184 0.000 1.296 60 F HN 0.932 nan 8.300 nan 0.000 0.497 61 R N 3.831 124.126 120.500 -0.342 0.000 3.416 61 R HA -0.157 4.202 4.340 0.031 0.000 0.263 61 R C -2.042 174.288 176.300 0.049 0.000 1.053 61 R CA 0.713 56.690 56.100 -0.205 0.000 0.705 61 R CB -1.255 28.898 30.300 -0.245 0.000 1.124 61 R HN 0.496 nan 8.270 nan 0.000 0.444 62 P HA -0.163 nan 4.420 nan 0.000 0.222 62 P C 0.174 177.523 177.300 0.080 0.000 1.147 62 P CA 1.329 64.475 63.100 0.076 0.000 0.790 62 P CB 0.258 31.987 31.700 0.047 0.000 0.780 63 E N -0.286 119.947 120.200 0.054 0.000 2.736 63 E HA 0.188 4.557 4.350 0.031 0.000 0.208 63 E C -0.098 176.515 176.600 0.022 0.000 0.996 63 E CA -0.147 56.276 56.400 0.039 0.000 1.104 63 E CB 0.476 30.184 29.700 0.014 0.000 1.111 63 E HN 0.421 nan 8.360 nan 0.000 0.455 64 E N 0.935 121.164 120.200 0.048 0.000 2.212 64 E HA 0.394 4.763 4.350 0.031 0.000 0.270 64 E C -0.269 176.301 176.600 -0.049 0.000 0.956 64 E CA -0.735 55.634 56.400 -0.051 0.000 0.825 64 E CB 1.869 31.494 29.700 -0.126 0.000 1.167 64 E HN -0.017 nan 8.360 nan 0.000 0.400 65 R N 1.291 121.678 120.500 -0.189 0.000 2.459 65 R HA 0.494 4.853 4.340 0.031 0.000 0.281 65 R C -0.815 175.244 176.300 -0.402 0.000 1.050 65 R CA -0.181 55.823 56.100 -0.160 0.000 1.055 65 R CB 0.664 30.887 30.300 -0.128 0.000 1.045 65 R HN 0.323 nan 8.270 nan 0.000 0.495 66 F N 1.128 120.973 119.950 -0.175 0.000 2.601 66 F HA 0.351 4.897 4.527 0.031 0.000 0.309 66 F C -2.148 173.477 175.800 -0.293 0.000 1.089 66 F CA -2.730 55.140 58.000 -0.216 0.000 0.940 66 F CB 2.045 40.873 39.000 -0.286 0.000 1.273 66 F HN 0.274 nan 8.300 nan 0.000 0.450 67 P HA 0.190 nan 4.420 nan 0.000 0.267 67 P C 0.513 177.750 177.300 -0.104 0.000 1.205 67 P CA 0.210 63.288 63.100 -0.037 0.000 0.765 67 P CB 0.583 32.300 31.700 0.028 0.000 0.828 68 M N 2.271 121.823 119.600 -0.080 0.000 2.254 68 M HA -0.084 4.415 4.480 0.031 0.000 0.265 68 M C 0.914 177.341 176.300 0.212 0.000 1.066 68 M CA 1.387 56.696 55.300 0.015 0.000 1.123 68 M CB -0.431 32.233 32.600 0.108 0.000 1.388 68 M HN 0.454 nan 8.290 nan 0.000 0.425 69 M N -1.761 117.943 119.600 0.173 0.000 7.319 69 M HA -0.340 4.159 4.480 0.031 0.000 0.104 69 M C 1.014 177.521 176.300 0.345 0.000 0.480 69 M CA 1.045 56.474 55.300 0.215 0.000 1.311 69 M CB -1.414 31.299 32.600 0.189 0.000 0.421 69 M HN 0.001 nan 8.290 nan 0.000 0.175 70 S N 0.001 115.853 115.700 0.254 0.000 2.537 70 S HA -0.099 4.390 4.470 0.031 0.000 0.240 70 S C 1.588 176.237 174.600 0.081 0.000 0.981 70 S CA 1.589 59.891 58.200 0.169 0.000 0.948 70 S CB -0.822 62.426 63.200 0.080 0.000 0.759 70 S HN 0.780 nan 8.310 nan 0.000 0.531 71 T N 0.177 114.844 114.554 0.187 0.000 3.007 71 T HA -0.100 4.269 4.350 0.031 0.000 0.270 71 T C 1.497 176.281 174.700 0.141 0.000 1.107 71 T CA 0.781 62.974 62.100 0.154 0.000 1.118 71 T CB -0.787 68.232 68.868 0.252 0.000 0.889 71 T HN 0.593 nan 8.240 nan 0.000 0.506 72 F N 1.698 121.699 119.950 0.085 0.000 2.451 72 F HA 0.322 4.868 4.527 0.031 0.000 0.299 72 F C 1.872 177.691 175.800 0.033 0.000 1.101 72 F CA 0.049 58.083 58.000 0.057 0.000 1.436 72 F CB -0.446 38.570 39.000 0.026 0.000 1.074 72 F HN 0.019 nan 8.300 nan 0.000 0.553 73 K N 0.790 120.658 120.400 -0.886 0.000 2.209 73 K HA -0.076 4.262 4.320 0.031 0.000 0.204 73 K C 2.034 178.442 176.600 -0.321 0.000 1.048 73 K CA 1.253 57.056 56.287 -0.806 0.000 0.940 73 K CB -0.311 31.818 32.500 -0.617 0.000 0.729 73 K HN 0.297 nan 8.250 nan 0.000 0.451 74 V N 1.533 121.360 119.914 -0.146 0.000 2.379 74 V HA -0.187 3.952 4.120 0.031 0.000 0.245 74 V C 2.014 178.130 176.094 0.037 0.000 1.044 74 V CA 1.447 63.740 62.300 -0.011 0.000 1.036 74 V CB -0.301 31.552 31.823 0.050 0.000 0.664 74 V HN 0.276 nan 8.190 nan 0.000 0.453 75 L N -0.688 120.576 121.223 0.068 0.000 2.141 75 L HA -0.134 4.225 4.340 0.031 0.000 0.209 75 L C 2.448 179.363 176.870 0.075 0.000 1.094 75 L CA 0.966 55.892 54.840 0.144 0.000 0.763 75 L CB -0.699 41.491 42.059 0.218 0.000 0.908 75 L HN 0.351 nan 8.230 nan 0.000 0.437 76 L N 0.049 121.283 121.223 0.018 0.000 1.994 76 L HA -0.202 4.157 4.340 0.031 0.000 0.208 76 L C 2.460 179.269 176.870 -0.101 0.000 1.071 76 L CA 1.899 56.716 54.840 -0.038 0.000 0.745 76 L CB -0.731 41.277 42.059 -0.084 0.000 0.892 76 L HN 0.212 nan 8.230 nan 0.000 0.431 77 c N 0.387 118.935 118.600 -0.088 0.000 2.432 77 c HA 0.042 4.630 4.570 0.031 0.000 0.282 77 c C 2.737 176.854 174.090 0.044 0.000 1.388 77 c CA 0.392 56.703 56.329 -0.031 0.000 1.777 77 c CB -1.965 40.522 42.510 -0.038 0.000 1.882 77 c HN 0.790 nan 8.230 nan 0.000 0.520 78 G N 0.582 109.397 108.800 0.025 0.000 2.402 78 G HA2 -0.033 3.946 3.960 0.031 0.000 0.216 78 G HA3 -0.033 3.946 3.960 0.031 0.000 0.216 78 G C 1.874 176.655 174.900 -0.198 0.000 1.162 78 G CA 0.948 46.071 45.100 0.038 0.000 0.777 78 G HN 0.581 nan 8.290 nan 0.000 0.539 79 A N 0.093 122.598 122.820 -0.525 0.000 1.930 79 A HA 0.113 4.452 4.320 0.031 0.000 0.217 79 A C 2.586 179.898 177.584 -0.454 0.000 1.175 79 A CA 1.707 53.110 52.037 -1.057 0.000 0.627 79 A CB -0.542 17.873 19.000 -0.975 0.000 0.815 79 A HN 0.243 nan 8.150 nan 0.000 0.443 80 V N 0.100 119.878 119.914 -0.226 0.000 2.343 80 V HA -0.241 3.898 4.120 0.031 0.000 0.247 80 V C 2.502 178.575 176.094 -0.035 0.000 1.051 80 V CA 1.919 64.160 62.300 -0.097 0.000 1.036 80 V CB -0.706 31.091 31.823 -0.044 0.000 0.654 80 V HN 0.577 nan 8.190 nan 0.000 0.451 81 L N -0.231 120.994 121.223 0.004 0.000 2.201 81 L HA -0.124 4.235 4.340 0.031 0.000 0.212 81 L C 2.625 179.507 176.870 0.020 0.000 1.105 81 L CA 1.493 56.359 54.840 0.043 0.000 0.775 81 L CB -0.519 41.585 42.059 0.075 0.000 0.913 81 L HN 0.368 nan 8.230 nan 0.000 0.440 82 S N -0.005 115.685 115.700 -0.017 0.000 2.371 82 S HA -0.122 4.367 4.470 0.031 0.000 0.224 82 S C 2.136 176.754 174.600 0.030 0.000 1.029 82 S CA 0.950 59.176 58.200 0.043 0.000 0.978 82 S CB 0.015 63.278 63.200 0.104 0.000 0.833 82 S HN 0.333 nan 8.310 nan 0.000 0.466 83 R N 0.177 120.669 120.500 -0.014 0.000 2.096 83 R HA -0.012 4.346 4.340 0.031 0.000 0.235 83 R C 2.241 178.552 176.300 0.018 0.000 1.127 83 R CA 1.446 57.549 56.100 0.004 0.000 0.968 83 R CB -0.546 29.744 30.300 -0.017 0.000 0.861 83 R HN 0.299 nan 8.270 nan 0.000 0.440 84 V N 1.564 121.489 119.914 0.018 0.000 2.261 84 V HA -0.265 3.874 4.120 0.031 0.000 0.246 84 V C 1.576 177.685 176.094 0.026 0.000 1.047 84 V CA 2.016 64.332 62.300 0.026 0.000 1.015 84 V CB -0.431 31.413 31.823 0.034 0.000 0.642 84 V HN 0.283 nan 8.190 nan 0.000 0.446 85 D N 0.599 121.016 120.400 0.028 0.000 2.158 85 D HA -0.148 4.511 4.640 0.031 0.000 0.197 85 D C 1.963 178.282 176.300 0.031 0.000 0.995 85 D CA 1.735 55.752 54.000 0.029 0.000 0.846 85 D CB -0.273 40.549 40.800 0.037 0.000 0.941 85 D HN 0.489 nan 8.370 nan 0.000 0.456 86 A N -0.358 122.483 122.820 0.036 0.000 2.238 86 A HA 0.388 4.727 4.320 0.031 0.000 0.208 86 A C 1.676 179.277 177.584 0.029 0.000 1.177 86 A CA 0.991 53.049 52.037 0.036 0.000 0.804 86 A CB -0.281 18.746 19.000 0.045 0.000 0.823 86 A HN 0.250 nan 8.150 nan 0.000 0.482 87 G N -0.865 107.951 108.800 0.026 0.000 2.160 87 G HA2 -0.295 3.684 3.960 0.031 0.000 0.244 87 G HA3 -0.295 3.684 3.960 0.031 0.000 0.244 87 G C 0.440 175.354 174.900 0.024 0.000 1.022 87 G CA 0.594 45.708 45.100 0.023 0.000 0.741 87 G HN 0.618 nan 8.290 nan 0.000 0.508 88 Q N -1.077 118.738 119.800 0.025 0.000 2.319 88 Q HA 0.385 4.743 4.340 0.031 0.000 0.209 88 Q C 0.682 176.695 176.000 0.022 0.000 0.884 88 Q CA 0.779 56.596 55.803 0.024 0.000 0.938 88 Q CB 0.898 29.651 28.738 0.025 0.000 1.098 88 Q HN 0.536 nan 8.270 nan 0.000 0.517 89 E N 0.237 120.450 120.200 0.022 0.000 2.430 89 E HA 0.288 4.656 4.350 0.031 0.000 0.279 89 E C -1.819 174.797 176.600 0.026 0.000 1.003 89 E CA -0.517 55.897 56.400 0.023 0.000 0.801 89 E CB 1.452 31.162 29.700 0.017 0.000 1.313 89 E HN -0.144 nan 8.360 nan 0.000 0.459 90 Q N 1.673 121.490 119.800 0.029 0.000 2.323 90 Q HA 0.448 4.807 4.340 0.031 0.000 0.271 90 Q C 0.145 176.169 176.000 0.040 0.000 1.048 90 Q CA -0.317 55.505 55.803 0.032 0.000 0.792 90 Q CB 1.941 30.696 28.738 0.028 0.000 1.280 90 Q HN 0.605 nan 8.270 nan 0.000 0.441 91 L N 0.472 121.727 121.223 0.052 0.000 2.275 91 L HA -0.013 4.345 4.340 0.031 0.000 0.215 91 L C 1.584 178.488 176.870 0.056 0.000 1.119 91 L CA 1.367 56.252 54.840 0.076 0.000 0.790 91 L CB -0.037 42.084 42.059 0.104 0.000 0.919 91 L HN 0.919 nan 8.230 nan 0.000 0.443 92 G N -0.558 108.266 108.800 0.040 0.000 2.985 92 G HA2 -0.050 3.929 3.960 0.031 0.000 0.209 92 G HA3 -0.050 3.929 3.960 0.031 0.000 0.209 92 G C 0.791 175.704 174.900 0.021 0.000 1.165 92 G CA -0.448 44.670 45.100 0.030 0.000 0.776 92 G HN 0.157 nan 8.290 nan 0.000 0.541 93 R N 0.726 121.240 120.500 0.023 0.000 2.537 93 R HA 0.276 4.635 4.340 0.031 0.000 0.280 93 R C 0.148 176.452 176.300 0.006 0.000 1.058 93 R CA -0.475 55.638 56.100 0.022 0.000 1.057 93 R CB 0.368 30.684 30.300 0.027 0.000 0.973 93 R HN 0.147 nan 8.270 nan 0.000 0.438 94 R N 4.881 125.382 120.500 0.002 0.000 2.312 94 R HA 0.331 4.690 4.340 0.031 0.000 0.311 94 R C -0.807 175.459 176.300 -0.058 0.000 1.004 94 R CA -0.450 55.617 56.100 -0.056 0.000 0.902 94 R CB 0.791 31.039 30.300 -0.086 0.000 1.073 94 R HN 0.575 nan 8.270 nan 0.000 0.457 95 I N 3.961 124.478 120.570 -0.088 0.000 2.378 95 I HA 0.261 4.450 4.170 0.031 0.000 0.291 95 I C -0.646 175.436 176.117 -0.059 0.000 0.992 95 I CA -0.941 60.360 61.300 0.001 0.000 1.154 95 I CB 1.753 39.789 38.000 0.060 0.000 1.315 95 I HN 0.679 nan 8.210 nan 0.000 0.448 96 H N 5.399 124.537 119.070 0.113 0.000 2.458 96 H HA 0.543 5.118 4.556 0.032 0.000 0.330 96 H C -0.989 174.410 175.328 0.119 0.000 1.111 96 H CA -0.231 55.841 56.048 0.041 0.000 1.245 96 H CB 1.178 30.930 29.762 -0.017 0.000 1.456 96 H HN 0.440 nan 8.280 nan 0.000 0.488 97 Y N -1.089 119.273 120.300 0.103 0.000 2.705 97 Y HA 0.821 5.390 4.550 0.032 0.000 0.332 97 Y C -0.697 175.237 175.900 0.056 0.000 1.157 97 Y CA -1.296 56.842 58.100 0.062 0.000 1.091 97 Y CB 0.905 39.384 38.460 0.032 0.000 1.301 97 Y HN 0.497 nan 8.280 nan 0.000 0.488 98 S N -0.602 115.201 115.700 0.172 0.000 2.704 98 S HA 0.186 4.675 4.470 0.031 0.000 0.296 98 S C 0.459 175.132 174.600 0.122 0.000 1.138 98 S CA -0.649 57.592 58.200 0.068 0.000 0.875 98 S CB 1.733 64.959 63.200 0.042 0.000 1.151 98 S HN 0.762 nan 8.310 nan 0.000 0.500 99 Q N 2.610 122.447 119.800 0.062 0.000 2.112 99 Q HA -0.196 4.163 4.340 0.031 0.000 0.206 99 Q C 1.625 177.663 176.000 0.062 0.000 0.987 99 Q CA 2.439 58.279 55.803 0.062 0.000 0.858 99 Q CB -0.453 28.303 28.738 0.030 0.000 0.905 99 Q HN 0.752 nan 8.270 nan 0.000 0.420 100 N N -0.800 117.929 118.700 0.048 0.000 2.453 100 N HA -0.159 4.600 4.740 0.031 0.000 0.183 100 N C 0.502 176.034 175.510 0.037 0.000 1.041 100 N CA 1.266 54.336 53.050 0.033 0.000 0.900 100 N CB -0.192 38.305 38.487 0.017 0.000 0.961 100 N HN 0.326 nan 8.380 nan 0.000 0.443 101 D N 0.947 121.390 120.400 0.070 0.000 2.234 101 D HA 0.068 4.727 4.640 0.031 0.000 0.205 101 D C 0.615 176.940 176.300 0.043 0.000 0.962 101 D CA 0.161 54.197 54.000 0.061 0.000 0.855 101 D CB 0.358 41.232 40.800 0.123 0.000 0.951 101 D HN 0.315 nan 8.370 nan 0.000 0.500 102 L N 1.778 123.040 121.223 0.065 0.000 2.499 102 L HA 0.051 4.410 4.340 0.031 0.000 0.273 102 L C 0.565 177.452 176.870 0.029 0.000 1.195 102 L CA -0.251 54.614 54.840 0.042 0.000 0.882 102 L CB 0.761 42.855 42.059 0.059 0.000 1.133 102 L HN -0.166 nan 8.230 nan 0.000 0.483 103 V N -0.222 119.707 119.914 0.024 0.000 3.166 103 V HA 0.516 4.655 4.120 0.031 0.000 0.317 103 V C -0.187 175.937 176.094 0.051 0.000 1.136 103 V CA -1.185 61.140 62.300 0.041 0.000 1.035 103 V CB 1.703 33.560 31.823 0.057 0.000 1.110 103 V HN 0.652 nan 8.190 nan 0.000 0.450 104 E N 1.038 121.282 120.200 0.074 0.000 2.452 104 E HA 0.125 4.493 4.350 0.031 0.000 0.261 104 E C -0.581 176.119 176.600 0.166 0.000 0.987 104 E CA 0.575 57.037 56.400 0.104 0.000 0.926 104 E CB -0.309 29.456 29.700 0.107 0.000 0.934 104 E HN 1.111 nan 8.360 nan 0.000 0.452 105 Y N 2.316 122.632 120.300 0.026 0.000 2.908 105 Y HA -0.260 4.309 4.550 0.032 0.000 0.107 105 Y C -1.140 174.770 175.900 0.016 0.000 1.948 105 Y CA 1.081 59.194 58.100 0.022 0.000 1.029 105 Y CB -1.338 37.137 38.460 0.024 0.000 1.668 105 Y HN 0.421 nan 8.280 nan 0.000 0.326 106 S N 6.200 121.675 115.700 -0.376 0.000 2.300 106 S HA 0.216 4.705 4.470 0.031 0.000 0.172 106 S C -1.309 173.112 174.600 -0.298 0.000 1.484 106 S CA -0.100 57.911 58.200 -0.316 0.000 1.265 106 S CB 1.156 64.277 63.200 -0.132 0.000 1.313 106 S HN 0.543 nan 8.310 nan 0.000 0.387 107 P HA -0.095 nan 4.420 nan 0.000 0.218 107 P C 1.118 178.350 177.300 -0.114 0.000 1.146 107 P CA 0.996 63.942 63.100 -0.256 0.000 0.813 107 P CB 0.181 31.707 31.700 -0.290 0.000 0.778 108 V N 0.279 120.131 119.914 -0.103 0.000 2.521 108 V HA -0.096 4.043 4.120 0.031 0.000 0.239 108 V C 2.886 179.058 176.094 0.130 0.000 1.053 108 V CA 2.197 64.509 62.300 0.020 0.000 1.073 108 V CB -1.776 30.036 31.823 -0.018 0.000 0.746 108 V HN 0.192 nan 8.190 nan 0.000 0.476 109 T N 0.624 115.202 114.554 0.040 0.000 2.803 109 T HA -0.258 4.111 4.350 0.031 0.000 0.269 109 T C 1.587 176.438 174.700 0.251 0.000 1.052 109 T CA 1.743 63.920 62.100 0.129 0.000 1.136 109 T CB -0.561 68.212 68.868 -0.158 0.000 0.864 109 T HN 0.783 nan 8.240 nan 0.000 0.467 110 E N 1.487 121.751 120.200 0.106 0.000 2.409 110 E HA -0.113 4.256 4.350 0.031 0.000 0.198 110 E C 1.775 178.405 176.600 0.050 0.000 1.024 110 E CA 0.713 57.166 56.400 0.089 0.000 0.861 110 E CB -0.271 29.441 29.700 0.020 0.000 0.788 110 E HN 0.489 nan 8.360 nan 0.000 0.521 111 K N -0.057 120.359 120.400 0.026 0.000 2.374 111 K HA 0.102 4.441 4.320 0.031 0.000 0.196 111 K C 0.368 176.739 176.600 -0.381 0.000 1.023 111 K CA 0.099 56.289 56.287 -0.162 0.000 1.103 111 K CB 0.422 32.787 32.500 -0.225 0.000 0.848 111 K HN 0.280 nan 8.250 nan 0.000 0.528 112 H N 0.138 119.239 119.070 0.052 0.000 2.549 112 H HA 0.157 4.732 4.556 0.031 0.000 0.253 112 H C 1.143 176.365 175.328 -0.176 0.000 1.170 112 H CA -0.090 55.957 56.048 -0.001 0.000 0.943 112 H CB 0.475 30.279 29.762 0.071 0.000 1.849 112 H HN 0.037 nan 8.280 nan 0.000 0.603 113 L N -0.017 121.130 121.223 -0.125 0.000 2.083 113 L HA -0.136 4.223 4.340 0.031 0.000 0.209 113 L C 2.290 179.022 176.870 -0.229 0.000 1.083 113 L CA 1.390 56.051 54.840 -0.300 0.000 0.752 113 L CB -0.386 41.596 42.059 -0.128 0.000 0.899 113 L HN 0.180 nan 8.230 nan 0.000 0.433 114 T N -1.222 113.265 114.554 -0.112 0.000 2.708 114 T HA -0.163 4.206 4.350 0.031 0.000 0.266 114 T C 1.164 175.859 174.700 -0.007 0.000 1.037 114 T CA 1.457 63.524 62.100 -0.056 0.000 1.146 114 T CB -0.093 68.754 68.868 -0.036 0.000 0.865 114 T HN 0.306 nan 8.240 nan 0.000 0.435 115 D N 0.149 120.551 120.400 0.003 0.000 2.431 115 D HA 0.358 5.016 4.640 0.031 0.000 0.213 115 D C 1.101 177.365 176.300 -0.061 0.000 1.130 115 D CA 0.377 54.409 54.000 0.053 0.000 0.834 115 D CB 0.705 41.542 40.800 0.062 0.000 0.985 115 D HN 0.452 nan 8.370 nan 0.000 0.504 116 G N 1.455 110.158 108.800 -0.162 0.000 2.752 116 G HA2 -0.253 3.726 3.960 0.031 0.000 0.234 116 G HA3 -0.253 3.726 3.960 0.031 0.000 0.234 116 G C -0.347 174.509 174.900 -0.074 0.000 1.367 116 G CA -0.303 44.649 45.100 -0.247 0.000 0.879 116 G HN 0.161 nan 8.290 nan 0.000 0.563 117 M N 0.215 119.802 119.600 -0.021 0.000 2.531 117 M HA 0.504 5.003 4.480 0.031 0.000 0.286 117 M C 0.563 176.819 176.300 -0.074 0.000 1.232 117 M CA -0.334 54.925 55.300 -0.068 0.000 0.877 117 M CB 2.678 35.248 32.600 -0.051 0.000 1.726 117 M HN 1.101 nan 8.290 nan 0.000 0.463 118 T N -1.430 113.078 114.554 -0.077 0.000 2.849 118 T HA 0.352 4.720 4.350 0.031 0.000 0.284 118 T C 1.053 175.725 174.700 -0.045 0.000 1.004 118 T CA -0.896 61.176 62.100 -0.045 0.000 1.021 118 T CB 0.953 69.809 68.868 -0.019 0.000 1.013 118 T HN 0.403 nan 8.240 nan 0.000 0.527 119 V N 1.393 121.295 119.914 -0.022 0.000 2.332 119 V HA -0.184 3.955 4.120 0.031 0.000 0.248 119 V C 2.984 179.054 176.094 -0.040 0.000 1.055 119 V CA 2.371 64.652 62.300 -0.031 0.000 1.038 119 V CB -1.130 30.696 31.823 0.005 0.000 0.651 119 V HN 0.980 nan 8.190 nan 0.000 0.450 120 R N 0.549 121.077 120.500 0.047 0.000 2.073 120 R HA -0.216 4.143 4.340 0.031 0.000 0.234 120 R C 2.175 178.485 176.300 0.017 0.000 1.134 120 R CA 2.216 58.419 56.100 0.171 0.000 0.952 120 R CB -0.368 30.069 30.300 0.230 0.000 0.850 120 R HN 0.592 nan 8.270 nan 0.000 0.433 121 E N 0.476 120.658 120.200 -0.031 0.000 2.204 121 E HA -0.155 4.214 4.350 0.031 0.000 0.195 121 E C 2.072 178.553 176.600 -0.198 0.000 0.990 121 E CA 1.213 57.554 56.400 -0.099 0.000 0.821 121 E CB -0.023 29.605 29.700 -0.120 0.000 0.750 121 E HN 0.399 nan 8.360 nan 0.000 0.477 122 L N -0.167 120.931 121.223 -0.210 0.000 2.109 122 L HA -0.150 4.209 4.340 0.031 0.000 0.207 122 L C 2.438 179.080 176.870 -0.381 0.000 1.086 122 L CA 0.519 55.208 54.840 -0.252 0.000 0.760 122 L CB -0.168 41.772 42.059 -0.198 0.000 0.910 122 L HN 0.273 nan 8.230 nan 0.000 0.437 123 c N -1.338 116.925 118.600 -0.562 0.000 2.440 123 c HA -0.141 4.448 4.570 0.031 0.000 0.278 123 c C 3.335 176.749 174.090 -1.126 0.000 1.295 123 c CA 1.265 57.024 56.329 -0.950 0.000 1.738 123 c CB -0.469 41.087 42.510 -1.591 0.000 1.987 123 c HN 0.577 nan 8.230 nan 0.000 0.492 124 S N 0.695 115.772 115.700 -1.038 0.000 2.356 124 S HA -0.135 4.353 4.470 0.031 0.000 0.223 124 S C 2.046 176.438 174.600 -0.346 0.000 1.032 124 S CA 1.759 59.557 58.200 -0.670 0.000 1.005 124 S CB -0.303 62.774 63.200 -0.206 0.000 0.867 124 S HN 0.612 nan 8.310 nan 0.000 0.449 125 A N 1.340 123.987 122.820 -0.288 0.000 1.902 125 A HA 0.221 4.560 4.320 0.031 0.000 0.217 125 A C 2.484 179.951 177.584 -0.196 0.000 1.181 125 A CA 1.873 53.793 52.037 -0.195 0.000 0.623 125 A CB -1.409 17.484 19.000 -0.179 0.000 0.818 125 A HN 0.780 nan 8.150 nan 0.000 0.443 126 A N -0.287 122.374 122.820 -0.264 0.000 1.902 126 A HA -0.050 4.289 4.320 0.031 0.000 0.217 126 A C 2.141 179.603 177.584 -0.204 0.000 1.181 126 A CA 1.627 53.523 52.037 -0.236 0.000 0.623 126 A CB -0.498 18.322 19.000 -0.300 0.000 0.818 126 A HN 0.498 nan 8.150 nan 0.000 0.443 127 I N -0.507 119.918 120.570 -0.242 0.000 2.339 127 I HA -0.140 4.049 4.170 0.031 0.000 0.245 127 I C 2.831 178.911 176.117 -0.062 0.000 1.096 127 I CA 1.649 62.864 61.300 -0.142 0.000 1.408 127 I CB -0.411 37.524 38.000 -0.108 0.000 1.092 127 I HN 0.511 nan 8.210 nan 0.000 0.423 128 T N -1.371 113.145 114.554 -0.063 0.000 2.904 128 T HA -0.031 4.337 4.350 0.031 0.000 0.267 128 T C 1.548 176.253 174.700 0.008 0.000 1.059 128 T CA 0.845 62.941 62.100 -0.007 0.000 1.137 128 T CB 0.100 68.976 68.868 0.013 0.000 0.879 128 T HN 0.055 nan 8.240 nan 0.000 0.467 129 M N 0.237 119.836 119.600 -0.002 0.000 2.306 129 M HA 0.434 4.933 4.480 0.031 0.000 0.292 129 M C 1.137 177.527 176.300 0.150 0.000 1.018 129 M CA 0.033 55.368 55.300 0.059 0.000 1.007 129 M CB -0.119 32.485 32.600 0.006 0.000 1.510 129 M HN 0.389 nan 8.290 nan 0.000 0.537 130 S N 2.264 118.009 115.700 0.075 0.000 3.521 130 S HA -0.137 4.352 4.470 0.031 0.000 0.328 130 S C 0.168 174.875 174.600 0.178 0.000 1.165 130 S CA 0.476 58.747 58.200 0.119 0.000 0.941 130 S CB -1.265 62.037 63.200 0.170 0.000 0.951 130 S HN 0.654 nan 8.310 nan 0.000 0.539 131 D N 0.913 121.310 120.400 -0.004 0.000 2.472 131 D HA 0.033 4.692 4.640 0.031 0.000 0.248 131 D C 1.294 177.564 176.300 -0.050 0.000 1.174 131 D CA 0.116 54.037 54.000 -0.132 0.000 0.883 131 D CB 0.323 41.015 40.800 -0.180 0.000 1.149 131 D HN 0.389 nan 8.370 nan 0.000 0.488 132 N N 2.321 121.026 118.700 0.008 0.000 2.171 132 N HA -0.104 4.655 4.740 0.031 0.000 0.184 132 N C 1.556 177.080 175.510 0.023 0.000 1.021 132 N CA 0.951 54.044 53.050 0.071 0.000 0.854 132 N CB -0.134 38.439 38.487 0.144 0.000 0.994 132 N HN 0.441 nan 8.380 nan 0.000 0.426 133 T N 1.220 115.747 114.554 -0.045 0.000 2.788 133 T HA -0.040 4.329 4.350 0.031 0.000 0.268 133 T C 1.987 176.601 174.700 -0.143 0.000 1.044 133 T CA 1.238 63.286 62.100 -0.087 0.000 1.139 133 T CB -0.274 68.503 68.868 -0.153 0.000 0.867 133 T HN 0.306 nan 8.240 nan 0.000 0.454 134 A N 1.467 124.181 122.820 -0.177 0.000 1.940 134 A HA 0.106 4.445 4.320 0.031 0.000 0.219 134 A C 2.630 180.136 177.584 -0.130 0.000 1.176 134 A CA 1.865 53.782 52.037 -0.200 0.000 0.631 134 A CB -1.055 17.820 19.000 -0.209 0.000 0.814 134 A HN 0.515 nan 8.150 nan 0.000 0.446 135 A N 0.174 122.948 122.820 -0.077 0.000 1.873 135 A HA -0.182 4.157 4.320 0.031 0.000 0.215 135 A C 1.927 179.564 177.584 0.089 0.000 1.186 135 A CA 1.806 53.827 52.037 -0.027 0.000 0.616 135 A CB -0.637 18.370 19.000 0.010 0.000 0.823 135 A HN 0.521 nan 8.150 nan 0.000 0.442 136 N N 0.252 119.042 118.700 0.150 0.000 2.104 136 N HA -0.113 4.646 4.740 0.031 0.000 0.190 136 N C 1.600 177.255 175.510 0.241 0.000 1.024 136 N CA 1.426 54.655 53.050 0.298 0.000 0.853 136 N CB -0.537 38.116 38.487 0.277 0.000 1.008 136 N HN 0.524 nan 8.380 nan 0.000 0.424 137 L N 0.207 121.468 121.223 0.064 0.000 2.056 137 L HA -0.093 4.266 4.340 0.031 0.000 0.207 137 L C 2.124 179.019 176.870 0.042 0.000 1.078 137 L CA 0.748 55.604 54.840 0.027 0.000 0.749 137 L CB -0.413 41.583 42.059 -0.104 0.000 0.901 137 L HN 0.124 nan 8.230 nan 0.000 0.433 138 L N -0.732 120.489 121.223 -0.003 0.000 2.056 138 L HA -0.213 4.146 4.340 0.031 0.000 0.207 138 L C 2.521 179.394 176.870 0.006 0.000 1.078 138 L CA 1.029 55.854 54.840 -0.025 0.000 0.749 138 L CB -0.410 41.596 42.059 -0.087 0.000 0.901 138 L HN 0.239 nan 8.230 nan 0.000 0.433 139 L N -0.607 120.633 121.223 0.029 0.000 2.042 139 L HA -0.240 4.119 4.340 0.031 0.000 0.210 139 L C 2.624 179.512 176.870 0.030 0.000 1.076 139 L CA 1.605 56.406 54.840 -0.067 0.000 0.749 139 L CB -0.599 41.276 42.059 -0.306 0.000 0.893 139 L HN 0.310 nan 8.230 nan 0.000 0.432 140 T N -1.543 113.163 114.554 0.252 0.000 2.746 140 T HA -0.193 4.176 4.350 0.031 0.000 0.267 140 T C 1.852 176.642 174.700 0.150 0.000 1.039 140 T CA 1.850 64.138 62.100 0.313 0.000 1.142 140 T CB -0.430 68.603 68.868 0.274 0.000 0.866 140 T HN 0.581 nan 8.240 nan 0.000 0.444 141 T N 1.535 116.141 114.554 0.087 0.000 2.881 141 T HA -0.051 4.318 4.350 0.031 0.000 0.270 141 T C 1.861 176.580 174.700 0.032 0.000 1.068 141 T CA 1.145 63.275 62.100 0.050 0.000 1.131 141 T CB -0.783 68.099 68.868 0.023 0.000 0.871 141 T HN 0.697 nan 8.240 nan 0.000 0.479 142 I N -2.980 117.600 120.570 0.015 0.000 3.956 142 I HA 0.636 4.825 4.170 0.031 0.000 0.333 142 I C 1.508 177.634 176.117 0.014 0.000 1.302 142 I CA 0.072 61.368 61.300 -0.006 0.000 1.122 142 I CB -0.107 37.861 38.000 -0.054 0.000 1.013 142 I HN 0.362 nan 8.210 nan 0.000 0.405 143 G N 0.846 109.674 108.800 0.046 0.000 2.168 143 G HA2 0.112 4.091 3.960 0.031 0.000 0.197 143 G HA3 0.112 4.091 3.960 0.031 0.000 0.197 143 G C 0.637 175.575 174.900 0.063 0.000 0.997 143 G CA -0.278 44.862 45.100 0.067 0.000 0.658 143 G HN 1.494 nan 8.290 nan 0.000 0.513 144 G N -0.970 107.819 108.800 -0.018 0.000 2.710 144 G HA2 0.188 4.167 3.960 0.031 0.000 0.668 144 G HA3 0.188 4.167 3.960 0.031 0.000 0.668 144 G C -0.950 173.746 174.900 -0.340 0.000 1.320 144 G CA 0.183 45.134 45.100 -0.249 0.000 0.860 144 G HN 0.545 nan 8.290 nan 0.000 0.538 145 P HA -0.104 nan 4.420 nan 0.000 0.216 145 P C 1.929 179.125 177.300 -0.172 0.000 1.154 145 P CA 2.040 64.908 63.100 -0.387 0.000 0.865 145 P CB -0.047 31.381 31.700 -0.453 0.000 0.789 146 K N -0.412 119.926 120.400 -0.104 0.000 2.074 146 K HA -0.178 4.161 4.320 0.031 0.000 0.209 146 K C 2.045 178.635 176.600 -0.016 0.000 1.048 146 K CA 1.369 57.631 56.287 -0.041 0.000 0.926 146 K CB -0.545 31.950 32.500 -0.008 0.000 0.713 146 K HN 0.148 nan 8.250 nan 0.000 0.444 147 E N -0.017 120.175 120.200 -0.013 0.000 2.216 147 E HA -0.101 4.268 4.350 0.031 0.000 0.192 147 E C 1.868 178.507 176.600 0.066 0.000 0.988 147 E CA 0.482 56.899 56.400 0.027 0.000 0.834 147 E CB -0.090 29.622 29.700 0.021 0.000 0.772 147 E HN 0.152 nan 8.360 nan 0.000 0.479 148 L N 0.950 122.186 121.223 0.023 0.000 2.072 148 L HA -0.070 4.289 4.340 0.031 0.000 0.205 148 L C 2.067 179.034 176.870 0.162 0.000 1.079 148 L CA 1.770 56.663 54.840 0.088 0.000 0.752 148 L CB -0.841 41.233 42.059 0.025 0.000 0.906 148 L HN -0.035 nan 8.230 nan 0.000 0.436 149 T N -0.064 114.534 114.554 0.073 0.000 2.788 149 T HA -0.102 4.266 4.350 0.031 0.000 0.268 149 T C 1.885 176.646 174.700 0.102 0.000 1.044 149 T CA 1.235 63.379 62.100 0.073 0.000 1.139 149 T CB -0.421 68.454 68.868 0.012 0.000 0.867 149 T HN 0.514 nan 8.240 nan 0.000 0.454 150 A N 0.933 123.807 122.820 0.090 0.000 1.930 150 A HA 0.028 4.367 4.320 0.031 0.000 0.217 150 A C 1.977 179.648 177.584 0.145 0.000 1.175 150 A CA 1.095 53.181 52.037 0.082 0.000 0.627 150 A CB -0.869 18.162 19.000 0.052 0.000 0.815 150 A HN 0.510 nan 8.150 nan 0.000 0.443 151 F N 0.712 120.691 119.950 0.050 0.000 2.134 151 F HA -0.127 4.419 4.527 0.031 0.000 0.299 151 F C 1.798 177.646 175.800 0.079 0.000 1.097 151 F CA 1.633 59.668 58.000 0.059 0.000 1.264 151 F CB -0.280 38.748 39.000 0.046 0.000 1.001 151 F HN 0.140 nan 8.300 nan 0.000 0.479 152 L N -0.469 120.780 121.223 0.043 0.000 2.017 152 L HA -0.257 4.102 4.340 0.031 0.000 0.208 152 L C 2.765 179.611 176.870 -0.040 0.000 1.073 152 L CA 1.717 56.527 54.840 -0.049 0.000 0.745 152 L CB -1.221 40.902 42.059 0.106 0.000 0.894 152 L HN 0.276 nan 8.230 nan 0.000 0.432 153 H N 0.396 119.450 119.070 -0.027 0.000 2.352 153 H HA -0.208 4.367 4.556 0.032 0.000 0.299 153 H C 1.989 177.320 175.328 0.005 0.000 1.097 153 H CA 2.114 58.170 56.048 0.015 0.000 1.311 153 H CB 0.063 29.778 29.762 -0.079 0.000 1.377 153 H HN 0.294 nan 8.280 nan 0.000 0.504 154 N N 0.755 119.502 118.700 0.078 0.000 2.289 154 N HA -0.142 4.617 4.740 0.031 0.000 0.184 154 N C 1.937 177.379 175.510 -0.113 0.000 1.016 154 N CA 1.494 54.548 53.050 0.007 0.000 0.872 154 N CB -0.267 38.212 38.487 -0.014 0.000 0.973 154 N HN 0.557 nan 8.380 nan 0.000 0.433 155 M N -3.573 115.884 119.600 -0.238 0.000 2.453 155 M HA 0.435 4.934 4.480 0.031 0.000 0.239 155 M C 0.911 177.114 176.300 -0.161 0.000 1.151 155 M CA 0.436 55.592 55.300 -0.242 0.000 0.989 155 M CB 0.594 32.956 32.600 -0.397 0.000 1.548 155 M HN 0.005 nan 8.290 nan 0.000 0.479 156 G N 0.596 109.315 108.800 -0.134 0.000 2.176 156 G HA2 -0.230 3.749 3.960 0.031 0.000 0.232 156 G HA3 -0.230 3.749 3.960 0.031 0.000 0.232 156 G C -0.490 174.275 174.900 -0.226 0.000 0.986 156 G CA 0.139 45.119 45.100 -0.200 0.000 0.643 156 G HN 0.597 nan 8.290 nan 0.000 0.522 157 D N 0.387 120.734 120.400 -0.088 0.000 2.428 157 D HA 0.382 5.041 4.640 0.031 0.000 0.221 157 D C 0.899 177.255 176.300 0.093 0.000 1.123 157 D CA -0.405 53.577 54.000 -0.031 0.000 0.869 157 D CB -0.197 40.602 40.800 -0.001 0.000 1.032 157 D HN 0.554 nan 8.370 nan 0.000 0.506 158 H N 1.736 120.723 119.070 -0.137 0.000 2.517 158 H HA 0.133 4.708 4.556 0.032 0.000 0.282 158 H C 1.118 176.453 175.328 0.011 0.000 1.023 158 H CA -0.327 55.669 56.048 -0.086 0.000 1.169 158 H CB 1.344 31.027 29.762 -0.132 0.000 1.454 158 H HN 0.197 nan 8.280 nan 0.000 0.556 159 V N -0.292 119.692 119.914 0.116 0.000 2.948 159 V HA -0.040 4.099 4.120 0.031 0.000 0.234 159 V C 0.955 177.082 176.094 0.055 0.000 1.205 159 V CA 0.584 62.926 62.300 0.071 0.000 1.234 159 V CB 0.819 32.669 31.823 0.045 0.000 1.020 159 V HN 0.201 nan 8.190 nan 0.000 0.491 160 T N 4.604 119.192 114.554 0.058 0.000 2.902 160 T HA 0.322 4.691 4.350 0.031 0.000 0.301 160 T C -0.079 174.649 174.700 0.047 0.000 1.012 160 T CA 0.251 62.382 62.100 0.052 0.000 1.151 160 T CB -0.111 68.801 68.868 0.074 0.000 0.946 160 T HN 0.587 nan 8.240 nan 0.000 0.542 161 R N 2.001 122.510 120.500 0.014 0.000 2.564 161 R HA 0.701 5.060 4.340 0.031 0.000 0.284 161 R C -1.846 174.418 176.300 -0.060 0.000 1.031 161 R CA -1.142 54.952 56.100 -0.009 0.000 0.904 161 R CB 1.042 31.333 30.300 -0.015 0.000 1.199 161 R HN 0.393 nan 8.270 nan 0.000 0.443 162 L N 2.001 123.167 121.223 -0.095 0.000 2.322 162 L HA 0.441 4.800 4.340 0.031 0.000 0.281 162 L C -0.760 175.997 176.870 -0.188 0.000 1.014 162 L CA 0.214 54.928 54.840 -0.209 0.000 0.815 162 L CB 1.924 43.798 42.059 -0.308 0.000 1.247 162 L HN 0.852 nan 8.230 nan 0.000 0.421 163 D N 2.080 122.366 120.400 -0.190 0.000 2.473 163 D HA 0.253 4.912 4.640 0.031 0.000 0.242 163 D C 0.014 176.244 176.300 -0.118 0.000 1.106 163 D CA 0.105 54.028 54.000 -0.127 0.000 0.854 163 D CB 0.592 41.348 40.800 -0.074 0.000 1.192 163 D HN 0.386 nan 8.370 nan 0.000 0.503 164 R N -0.806 119.595 120.500 -0.165 0.000 2.950 164 R HA 0.588 4.946 4.340 0.031 0.000 0.253 164 R C -1.222 174.971 176.300 -0.178 0.000 1.168 164 R CA -0.891 55.180 56.100 -0.048 0.000 1.014 164 R CB 1.249 31.567 30.300 0.029 0.000 1.228 164 R HN -0.084 nan 8.270 nan 0.000 0.487 165 W N 0.231 121.484 121.300 -0.078 0.000 2.594 165 W HA 0.360 5.039 4.660 0.032 0.000 0.365 165 W C 0.089 176.595 176.519 -0.022 0.000 1.196 165 W CA -0.550 56.765 57.345 -0.050 0.000 1.258 165 W CB 0.395 29.846 29.460 -0.014 0.000 1.405 165 W HN 0.126 nan 8.180 nan 0.000 0.640 166 E N 2.400 122.773 120.200 0.288 0.000 2.338 166 E HA 0.053 4.422 4.350 0.031 0.000 0.272 166 E C -1.465 175.240 176.600 0.174 0.000 1.029 166 E CA -1.194 55.329 56.400 0.205 0.000 0.872 166 E CB 0.998 30.828 29.700 0.216 0.000 1.015 166 E HN 0.146 nan 8.360 nan 0.000 0.417 167 P HA 0.035 nan 4.420 nan 0.000 0.234 167 P C 0.462 177.813 177.300 0.085 0.000 1.175 167 P CA 0.449 63.613 63.100 0.106 0.000 0.801 167 P CB 0.601 32.352 31.700 0.086 0.000 0.891 168 E N 1.099 121.349 120.200 0.082 0.000 2.219 168 E HA -0.170 4.199 4.350 0.031 0.000 0.198 168 E C 1.843 178.463 176.600 0.035 0.000 0.998 168 E CA 1.189 57.624 56.400 0.058 0.000 0.818 168 E CB -1.182 28.556 29.700 0.064 0.000 0.741 168 E HN 0.331 nan 8.360 nan 0.000 0.477 169 L N -0.904 120.332 121.223 0.020 0.000 2.456 169 L HA 0.026 4.385 4.340 0.031 0.000 0.224 169 L C 0.978 177.844 176.870 -0.006 0.000 1.148 169 L CA 1.373 56.190 54.840 -0.038 0.000 0.825 169 L CB -0.224 41.742 42.059 -0.156 0.000 0.937 169 L HN -0.050 nan 8.230 nan 0.000 0.450 170 N N 0.286 119.007 118.700 0.034 0.000 2.322 170 N HA -0.039 4.720 4.740 0.031 0.000 0.194 170 N C 1.304 176.836 175.510 0.037 0.000 1.126 170 N CA 0.278 53.357 53.050 0.049 0.000 0.845 170 N CB 0.156 38.685 38.487 0.069 0.000 0.976 170 N HN 0.611 nan 8.380 nan 0.000 0.475 171 E N 1.288 121.503 120.200 0.025 0.000 2.118 171 E HA -0.116 4.253 4.350 0.031 0.000 0.195 171 E C 0.353 176.963 176.600 0.018 0.000 0.992 171 E CA 0.848 57.260 56.400 0.021 0.000 0.804 171 E CB -0.011 29.698 29.700 0.014 0.000 0.741 171 E HN 0.297 nan 8.360 nan 0.000 0.458 172 A N 0.254 123.082 122.820 0.013 0.000 2.791 172 A HA -0.218 4.120 4.320 0.031 0.000 0.292 172 A C 0.314 177.899 177.584 0.002 0.000 1.487 172 A CA 0.510 52.554 52.037 0.012 0.000 0.760 172 A CB -2.545 16.475 19.000 0.033 0.000 1.031 172 A HN 0.346 nan 8.150 nan 0.000 0.503 173 I N 0.355 120.921 120.570 -0.006 0.000 2.683 173 I HA 0.085 4.274 4.170 0.031 0.000 0.286 173 I C -1.607 174.496 176.117 -0.023 0.000 1.175 173 I CA -1.306 59.987 61.300 -0.011 0.000 1.429 173 I CB 0.444 38.437 38.000 -0.012 0.000 1.371 173 I HN 0.167 nan 8.210 nan 0.000 0.569 174 P HA 0.045 nan 4.420 nan 0.000 0.264 174 P C -0.169 177.104 177.300 -0.046 0.000 1.193 174 P CA 0.290 63.368 63.100 -0.036 0.000 0.763 174 P CB 0.303 31.987 31.700 -0.027 0.000 0.810 175 N N -0.742 117.918 118.700 -0.067 0.000 2.936 175 N HA -0.183 4.576 4.740 0.031 0.000 0.236 175 N C -0.110 175.364 175.510 -0.060 0.000 0.930 175 N CA 1.079 54.088 53.050 -0.069 0.000 0.966 175 N CB -1.565 36.891 38.487 -0.052 0.000 1.090 175 N HN 0.506 nan 8.380 nan 0.000 0.592 176 D N 1.277 121.644 120.400 -0.055 0.000 2.277 176 D HA 0.190 4.849 4.640 0.031 0.000 0.249 176 D C 0.971 177.237 176.300 -0.055 0.000 1.134 176 D CA 0.109 54.081 54.000 -0.046 0.000 0.863 176 D CB 0.714 41.493 40.800 -0.035 0.000 1.143 176 D HN 0.136 nan 8.370 nan 0.000 0.458 177 E N 2.217 122.388 120.200 -0.050 0.000 2.442 177 E HA 0.034 4.402 4.350 0.031 0.000 0.195 177 E C 0.272 176.843 176.600 -0.049 0.000 1.030 177 E CA -0.007 56.362 56.400 -0.052 0.000 0.869 177 E CB 0.437 30.111 29.700 -0.043 0.000 0.857 177 E HN 0.292 nan 8.360 nan 0.000 0.505 178 R N 2.058 122.531 120.500 -0.045 0.000 2.585 178 R HA -0.046 4.313 4.340 0.031 0.000 0.275 178 R C -0.166 176.096 176.300 -0.064 0.000 1.018 178 R CA 0.372 56.442 56.100 -0.051 0.000 1.072 178 R CB 0.142 30.416 30.300 -0.042 0.000 0.953 178 R HN 0.089 nan 8.270 nan 0.000 0.419 179 D N 0.411 120.760 120.400 -0.085 0.000 2.708 179 D HA -0.163 4.496 4.640 0.031 0.000 0.236 179 D C -0.091 176.161 176.300 -0.080 0.000 1.146 179 D CA 1.746 55.681 54.000 -0.110 0.000 0.662 179 D CB -1.042 39.682 40.800 -0.127 0.000 1.059 179 D HN 0.739 nan 8.370 nan 0.000 0.428 180 T N -4.024 110.490 114.554 -0.067 0.000 2.926 180 T HA 0.746 5.115 4.350 0.031 0.000 0.289 180 T C 0.093 174.758 174.700 -0.058 0.000 1.054 180 T CA -0.425 61.631 62.100 -0.074 0.000 1.015 180 T CB 3.474 72.299 68.868 -0.073 0.000 1.167 180 T HN 0.054 nan 8.240 nan 0.000 0.526 181 T N -0.416 114.087 114.554 -0.085 0.000 2.681 181 T HA 0.688 5.057 4.350 0.031 0.000 0.296 181 T C -1.593 173.103 174.700 -0.007 0.000 1.157 181 T CA -0.891 61.190 62.100 -0.033 0.000 1.025 181 T CB 1.528 70.392 68.868 -0.006 0.000 1.441 181 T HN 0.748 nan 8.240 nan 0.000 0.504 182 M N 1.408 121.044 119.600 0.059 0.000 2.530 182 M HA 0.395 4.894 4.480 0.031 0.000 0.307 182 M C -1.954 174.448 176.300 0.170 0.000 1.161 182 M CA -2.191 53.185 55.300 0.126 0.000 0.903 182 M CB 2.637 35.288 32.600 0.085 0.000 1.711 182 M HN 0.359 nan 8.290 nan 0.000 0.451 183 P HA -0.151 nan 4.420 nan 0.000 0.216 183 P C 0.883 178.245 177.300 0.103 0.000 1.153 183 P CA 1.653 64.870 63.100 0.196 0.000 0.858 183 P CB 0.088 31.868 31.700 0.133 0.000 0.789 184 A N -0.178 122.684 122.820 0.070 0.000 1.873 184 A HA -0.098 4.241 4.320 0.031 0.000 0.215 184 A C 2.321 179.923 177.584 0.030 0.000 1.186 184 A CA 2.087 54.142 52.037 0.029 0.000 0.616 184 A CB -1.610 17.400 19.000 0.017 0.000 0.823 184 A HN 0.186 nan 8.150 nan 0.000 0.442 185 A N -0.910 121.936 122.820 0.044 0.000 1.902 185 A HA -0.116 4.223 4.320 0.031 0.000 0.217 185 A C 2.200 179.818 177.584 0.057 0.000 1.181 185 A CA 2.282 54.341 52.037 0.035 0.000 0.623 185 A CB -0.496 18.528 19.000 0.039 0.000 0.818 185 A HN 0.594 nan 8.150 nan 0.000 0.443 186 M N 0.213 119.873 119.600 0.100 0.000 2.175 186 M HA 0.037 4.536 4.480 0.031 0.000 0.264 186 M C 2.064 178.418 176.300 0.090 0.000 1.063 186 M CA 1.676 57.054 55.300 0.130 0.000 1.119 186 M CB -0.565 32.177 32.600 0.237 0.000 1.377 186 M HN 0.349 nan 8.290 nan 0.000 0.415 187 A N -1.125 121.731 122.820 0.060 0.000 1.873 187 A HA -0.121 4.218 4.320 0.031 0.000 0.215 187 A C 2.217 179.811 177.584 0.017 0.000 1.186 187 A CA 2.215 54.266 52.037 0.024 0.000 0.616 187 A CB -1.380 17.612 19.000 -0.013 0.000 0.823 187 A HN 0.541 nan 8.150 nan 0.000 0.442 188 T N -0.331 114.228 114.554 0.008 0.000 2.746 188 T HA -0.113 4.256 4.350 0.031 0.000 0.267 188 T C 2.021 176.724 174.700 0.004 0.000 1.039 188 T CA 1.946 64.043 62.100 -0.005 0.000 1.142 188 T CB -0.475 68.379 68.868 -0.022 0.000 0.866 188 T HN 0.541 nan 8.240 nan 0.000 0.444 189 T N 2.183 116.749 114.554 0.021 0.000 2.708 189 T HA -0.032 4.337 4.350 0.031 0.000 0.266 189 T C 1.873 176.607 174.700 0.056 0.000 1.037 189 T CA 0.844 62.965 62.100 0.034 0.000 1.146 189 T CB -0.429 68.475 68.868 0.059 0.000 0.865 189 T HN 0.117 nan 8.240 nan 0.000 0.435 190 L N 1.453 122.715 121.223 0.065 0.000 2.046 190 L HA 0.024 4.383 4.340 0.031 0.000 0.208 190 L C 2.491 179.394 176.870 0.055 0.000 1.077 190 L CA 1.757 56.641 54.840 0.073 0.000 0.747 190 L CB -0.559 41.544 42.059 0.073 0.000 0.896 190 L HN 0.096 nan 8.230 nan 0.000 0.432 191 R N -0.319 120.201 120.500 0.035 0.000 2.083 191 R HA -0.206 4.153 4.340 0.031 0.000 0.237 191 R C 2.258 178.569 176.300 0.018 0.000 1.137 191 R CA 1.957 58.069 56.100 0.020 0.000 0.951 191 R CB -0.179 30.123 30.300 0.002 0.000 0.851 191 R HN 0.362 nan 8.270 nan 0.000 0.434 192 K N 0.017 120.426 120.400 0.015 0.000 2.097 192 K HA -0.124 4.215 4.320 0.031 0.000 0.205 192 K C 2.028 178.648 176.600 0.034 0.000 1.050 192 K CA 0.965 57.259 56.287 0.011 0.000 0.938 192 K CB -0.130 32.366 32.500 -0.006 0.000 0.718 192 K HN 0.099 nan 8.250 nan 0.000 0.442 193 L N 0.952 122.211 121.223 0.059 0.000 2.046 193 L HA -0.112 4.247 4.340 0.031 0.000 0.208 193 L C 1.938 178.850 176.870 0.070 0.000 1.077 193 L CA 1.629 56.524 54.840 0.092 0.000 0.747 193 L CB -0.462 41.671 42.059 0.124 0.000 0.896 193 L HN 0.167 nan 8.230 nan 0.000 0.432 194 L N -1.839 119.417 121.223 0.055 0.000 2.307 194 L HA -0.016 4.343 4.340 0.031 0.000 0.211 194 L C 1.796 178.676 176.870 0.015 0.000 1.099 194 L CA 1.297 56.161 54.840 0.040 0.000 0.816 194 L CB -0.482 41.606 42.059 0.048 0.000 0.952 194 L HN 0.426 nan 8.230 nan 0.000 0.455 195 T N -4.571 109.989 114.554 0.011 0.000 3.016 195 T HA 0.237 4.605 4.350 0.031 0.000 0.271 195 T C 0.847 175.545 174.700 -0.004 0.000 0.968 195 T CA 0.232 62.329 62.100 -0.005 0.000 0.891 195 T CB 0.299 69.159 68.868 -0.014 0.000 1.149 195 T HN 0.115 nan 8.240 nan 0.000 0.524 196 G N 0.693 109.496 108.800 0.004 0.000 2.543 196 G HA2 0.444 4.423 3.960 0.031 0.000 0.290 196 G HA3 0.444 4.423 3.960 0.031 0.000 0.290 196 G C 0.244 175.148 174.900 0.007 0.000 1.310 196 G CA -0.607 44.493 45.100 0.001 0.000 1.025 196 G HN 0.370 nan 8.290 nan 0.000 0.502 197 E N -0.506 119.697 120.200 0.004 0.000 2.511 197 E HA 0.031 4.399 4.350 0.031 0.000 0.196 197 E C 2.234 178.848 176.600 0.023 0.000 1.066 197 E CA -0.334 56.072 56.400 0.009 0.000 0.871 197 E CB 0.094 29.796 29.700 0.004 0.000 0.863 197 E HN 0.393 nan 8.360 nan 0.000 0.520 198 L N 0.532 121.774 121.223 0.031 0.000 2.043 198 L HA -0.133 4.226 4.340 0.031 0.000 0.212 198 L C 0.594 177.516 176.870 0.087 0.000 1.075 198 L CA 1.172 56.047 54.840 0.057 0.000 0.752 198 L CB 0.193 42.291 42.059 0.065 0.000 0.891 198 L HN 0.088 nan 8.230 nan 0.000 0.432 199 L N -1.542 119.724 121.223 0.071 0.000 2.333 199 L HA 0.318 4.676 4.340 0.031 0.000 0.269 199 L C 0.374 177.264 176.870 0.032 0.000 1.010 199 L CA -0.893 53.985 54.840 0.063 0.000 0.818 199 L CB 1.826 43.924 42.059 0.065 0.000 1.306 199 L HN 0.040 nan 8.230 nan 0.000 0.430 200 T N -1.527 113.040 114.554 0.022 0.000 2.748 200 T HA 0.035 4.404 4.350 0.031 0.000 0.304 200 T C 1.172 175.869 174.700 -0.006 0.000 1.041 200 T CA -0.592 61.512 62.100 0.006 0.000 1.033 200 T CB 0.812 69.681 68.868 0.001 0.000 0.995 200 T HN 0.494 nan 8.240 nan 0.000 0.536 201 L N 1.060 122.275 121.223 -0.013 0.000 2.012 201 L HA -0.057 4.301 4.340 0.031 0.000 0.210 201 L C 2.737 179.585 176.870 -0.038 0.000 1.073 201 L CA 2.676 57.502 54.840 -0.024 0.000 0.748 201 L CB -2.005 40.040 42.059 -0.024 0.000 0.891 201 L HN 0.983 nan 8.230 nan 0.000 0.431 202 A N -0.978 121.818 122.820 -0.039 0.000 1.902 202 A HA -0.192 4.147 4.320 0.031 0.000 0.217 202 A C 2.432 179.965 177.584 -0.084 0.000 1.181 202 A CA 2.038 54.040 52.037 -0.059 0.000 0.623 202 A CB -0.759 18.212 19.000 -0.048 0.000 0.818 202 A HN 0.550 nan 8.150 nan 0.000 0.443 203 S N -0.534 115.129 115.700 -0.061 0.000 2.368 203 S HA -0.154 4.335 4.470 0.031 0.000 0.224 203 S C 2.116 176.670 174.600 -0.076 0.000 1.029 203 S CA 1.349 59.506 58.200 -0.071 0.000 0.988 203 S CB -0.366 62.823 63.200 -0.019 0.000 0.838 203 S HN 0.811 nan 8.310 nan 0.000 0.462 204 R N 1.197 121.673 120.500 -0.040 0.000 2.120 204 R HA -0.064 4.295 4.340 0.031 0.000 0.234 204 R C 2.120 178.387 176.300 -0.055 0.000 1.123 204 R CA 1.526 57.612 56.100 -0.023 0.000 0.975 204 R CB -0.417 29.881 30.300 -0.004 0.000 0.866 204 R HN 0.230 nan 8.270 nan 0.000 0.446 205 Q N 1.069 120.821 119.800 -0.081 0.000 2.119 205 Q HA -0.178 4.181 4.340 0.031 0.000 0.201 205 Q C 2.090 177.983 176.000 -0.179 0.000 0.972 205 Q CA 1.861 57.608 55.803 -0.094 0.000 0.847 205 Q CB -0.090 28.596 28.738 -0.087 0.000 0.903 205 Q HN 0.450 nan 8.270 nan 0.000 0.433 206 Q N -0.437 119.191 119.800 -0.286 0.000 2.084 206 Q HA -0.113 4.246 4.340 0.031 0.000 0.202 206 Q C 1.773 177.352 176.000 -0.701 0.000 0.978 206 Q CA 1.357 56.803 55.803 -0.595 0.000 0.844 206 Q CB -0.545 27.771 28.738 -0.702 0.000 0.898 206 Q HN 0.452 nan 8.270 nan 0.000 0.426 207 L N -0.086 120.945 121.223 -0.321 0.000 2.017 207 L HA -0.058 4.300 4.340 0.031 0.000 0.208 207 L C 2.206 179.112 176.870 0.061 0.000 1.073 207 L CA 1.734 56.569 54.840 -0.007 0.000 0.745 207 L CB -0.659 41.455 42.059 0.092 0.000 0.894 207 L HN 0.464 nan 8.230 nan 0.000 0.432 208 I N -1.058 119.526 120.570 0.022 0.000 2.546 208 I HA -0.224 3.965 4.170 0.031 0.000 0.255 208 I C 1.688 177.861 176.117 0.093 0.000 1.163 208 I CA 0.941 62.304 61.300 0.105 0.000 1.457 208 I CB -0.170 37.916 38.000 0.143 0.000 1.092 208 I HN 0.299 nan 8.210 nan 0.000 0.434 209 D N 0.257 120.639 120.400 -0.030 0.000 2.117 209 D HA -0.204 4.454 4.640 0.031 0.000 0.197 209 D C 1.866 178.189 176.300 0.038 0.000 0.987 209 D CA 1.145 55.117 54.000 -0.048 0.000 0.829 209 D CB -0.218 40.469 40.800 -0.187 0.000 0.961 209 D HN 0.406 nan 8.370 nan 0.000 0.460 210 W N 0.742 122.051 121.300 0.015 0.000 2.381 210 W HA 0.006 4.684 4.660 0.031 0.000 0.301 210 W C 2.348 178.861 176.519 -0.009 0.000 1.205 210 W CA 0.444 57.787 57.345 -0.004 0.000 1.285 210 W CB -0.981 28.472 29.460 -0.012 0.000 1.133 210 W HN 0.083 nan 8.180 nan 0.000 0.521 211 M N -0.203 119.535 119.600 0.231 0.000 2.159 211 M HA -0.188 4.311 4.480 0.031 0.000 0.263 211 M C 1.968 178.295 176.300 0.045 0.000 1.063 211 M CA 1.775 57.149 55.300 0.124 0.000 1.110 211 M CB -0.732 31.942 32.600 0.123 0.000 1.374 211 M HN -0.014 nan 8.290 nan 0.000 0.411 212 E N 0.778 120.987 120.200 0.014 0.000 2.150 212 E HA -0.148 4.220 4.350 0.031 0.000 0.193 212 E C 1.596 178.155 176.600 -0.068 0.000 0.985 212 E CA 1.164 57.491 56.400 -0.122 0.000 0.814 212 E CB 0.076 29.672 29.700 -0.173 0.000 0.752 212 E HN 0.484 nan 8.360 nan 0.000 0.466 213 A N 1.050 123.878 122.820 0.014 0.000 2.259 213 A HA -0.013 4.325 4.320 0.031 0.000 0.208 213 A C 0.375 177.976 177.584 0.028 0.000 1.201 213 A CA 0.089 52.143 52.037 0.028 0.000 0.824 213 A CB -0.206 18.841 19.000 0.078 0.000 0.838 213 A HN 0.251 nan 8.150 nan 0.000 0.485 214 D N 0.654 121.066 120.400 0.020 0.000 2.581 214 D HA -0.026 4.633 4.640 0.031 0.000 0.238 214 D C 0.880 177.185 176.300 0.008 0.000 1.145 214 D CA 0.905 54.915 54.000 0.016 0.000 0.866 214 D CB 0.505 41.310 40.800 0.007 0.000 1.151 214 D HN 0.342 nan 8.370 nan 0.000 0.500 215 K N 2.199 122.609 120.400 0.017 0.000 2.355 215 K HA 0.075 4.413 4.320 0.031 0.000 0.198 215 K C 0.981 177.594 176.600 0.022 0.000 1.039 215 K CA 0.187 56.485 56.287 0.018 0.000 1.075 215 K CB 0.745 33.261 32.500 0.026 0.000 0.870 215 K HN 0.397 nan 8.250 nan 0.000 0.540 216 V N -2.846 117.083 119.914 0.025 0.000 3.121 216 V HA 0.470 4.609 4.120 0.031 0.000 0.344 216 V C 0.570 176.666 176.094 0.002 0.000 1.390 216 V CA -0.207 62.106 62.300 0.022 0.000 1.177 216 V CB 0.514 32.363 31.823 0.044 0.000 1.163 216 V HN 0.046 nan 8.190 nan 0.000 0.484 217 A N 0.082 122.901 122.820 -0.003 0.000 2.631 217 A HA 0.687 5.026 4.320 0.031 0.000 0.294 217 A C 1.740 179.315 177.584 -0.015 0.000 1.156 217 A CA 0.464 52.495 52.037 -0.010 0.000 0.963 217 A CB -0.092 18.902 19.000 -0.009 0.000 1.202 217 A HN 0.620 nan 8.150 nan 0.000 0.523 218 G N 1.643 110.435 108.800 -0.014 0.000 2.446 218 G HA2 -0.161 3.818 3.960 0.031 0.000 0.217 218 G HA3 -0.161 3.818 3.960 0.031 0.000 0.217 218 G C -0.429 174.458 174.900 -0.021 0.000 1.168 218 G CA 1.396 46.485 45.100 -0.018 0.000 0.771 218 G HN 0.487 nan 8.290 nan 0.000 0.551 219 P HA 0.132 nan 4.420 nan 0.000 0.242 219 P C 1.027 178.313 177.300 -0.022 0.000 1.197 219 P CA 0.391 63.478 63.100 -0.021 0.000 0.765 219 P CB 0.106 31.795 31.700 -0.018 0.000 0.936 220 L N -1.842 119.369 121.223 -0.021 0.000 2.618 220 L HA 0.161 4.520 4.340 0.031 0.000 0.156 220 L C 2.166 179.024 176.870 -0.019 0.000 1.675 220 L CA -0.484 54.345 54.840 -0.019 0.000 3.113 220 L CB -1.115 40.934 42.059 -0.016 0.000 3.006 220 L HN -0.262 nan 8.230 nan 0.000 0.867 221 L N -0.262 120.955 121.223 -0.010 0.000 2.131 221 L HA -0.146 4.213 4.340 0.031 0.000 0.210 221 L C 2.781 179.636 176.870 -0.025 0.000 1.092 221 L CA 1.229 56.066 54.840 -0.004 0.000 0.759 221 L CB -0.549 41.527 42.059 0.027 0.000 0.903 221 L HN 0.407 nan 8.230 nan 0.000 0.435 222 R N 0.099 120.583 120.500 -0.027 0.000 2.159 222 R HA -0.138 4.220 4.340 0.031 0.000 0.237 222 R C 2.453 178.720 176.300 -0.055 0.000 1.131 222 R CA 1.580 57.655 56.100 -0.041 0.000 0.982 222 R CB -0.352 29.926 30.300 -0.037 0.000 0.868 222 R HN 0.467 nan 8.270 nan 0.000 0.453 223 S N -0.519 115.151 115.700 -0.050 0.000 2.555 223 S HA 0.053 4.541 4.470 0.031 0.000 0.230 223 S C 1.556 176.109 174.600 -0.078 0.000 0.978 223 S CA 0.692 58.859 58.200 -0.056 0.000 0.934 223 S CB 0.516 63.690 63.200 -0.044 0.000 0.766 223 S HN 0.318 nan 8.310 nan 0.000 0.533 224 A N 0.118 122.883 122.820 -0.092 0.000 2.431 224 A HA 0.569 4.908 4.320 0.031 0.000 0.239 224 A C 0.309 177.767 177.584 -0.211 0.000 1.230 224 A CA -0.473 51.486 52.037 -0.131 0.000 0.928 224 A CB -0.038 18.899 19.000 -0.105 0.000 1.006 224 A HN 0.454 nan 8.150 nan 0.000 0.520 225 L N 1.954 123.062 121.223 -0.192 0.000 2.360 225 L HA 0.420 4.779 4.340 0.031 0.000 0.276 225 L C -2.406 174.261 176.870 -0.337 0.000 1.121 225 L CA -1.513 53.164 54.840 -0.271 0.000 0.845 225 L CB 0.461 42.451 42.059 -0.115 0.000 1.143 225 L HN 0.030 nan 8.230 nan 0.000 0.452 226 P HA 0.264 nan 4.420 nan 0.000 0.274 226 P C -1.145 176.037 177.300 -0.197 0.000 1.246 226 P CA -0.509 62.294 63.100 -0.496 0.000 0.795 226 P CB 0.573 31.769 31.700 -0.840 0.000 1.006 227 A N 1.258 124.031 122.820 -0.078 0.000 2.511 227 A HA 0.425 4.764 4.320 0.031 0.000 0.242 227 A C 1.472 179.139 177.584 0.138 0.000 1.069 227 A CA 0.785 52.834 52.037 0.020 0.000 0.763 227 A CB -1.375 17.629 19.000 0.005 0.000 1.001 227 A HN 0.876 nan 8.150 nan 0.000 0.498 228 G N 0.634 109.519 108.800 0.142 0.000 2.241 228 G HA2 -0.241 3.738 3.960 0.031 0.000 0.244 228 G HA3 -0.241 3.738 3.960 0.031 0.000 0.244 228 G C 0.023 175.059 174.900 0.226 0.000 0.998 228 G CA 0.326 45.525 45.100 0.165 0.000 0.621 228 G HN 0.752 nan 8.290 nan 0.000 0.519 229 W N 0.301 121.573 121.300 -0.047 0.000 2.215 229 W HA 0.725 5.400 4.660 0.025 0.000 0.342 229 W C 0.407 176.943 176.519 0.029 0.000 1.237 229 W CA -0.994 56.327 57.345 -0.041 0.000 1.283 229 W CB 0.256 29.642 29.460 -0.123 0.000 1.131 229 W HN 0.109 nan 8.180 nan 0.000 0.606 230 F N 3.646 123.653 119.950 0.095 0.000 2.458 230 F HA 0.707 5.252 4.527 0.030 0.000 0.330 230 F C -0.837 175.019 175.800 0.093 0.000 1.082 230 F CA -1.540 56.494 58.000 0.056 0.000 0.995 230 F CB 0.679 39.675 39.000 -0.008 0.000 1.170 230 F HN 0.164 nan 8.300 nan 0.000 0.478 231 I N 4.252 124.483 120.570 -0.564 0.000 2.680 231 I HA 0.658 4.847 4.170 0.031 0.000 0.291 231 I C -1.908 173.898 176.117 -0.519 0.000 1.244 231 I CA -0.552 60.588 61.300 -0.267 0.000 1.042 231 I CB 1.747 39.713 38.000 -0.056 0.000 1.277 231 I HN 0.824 nan 8.210 nan 0.000 0.423 232 A N 5.479 128.217 122.820 -0.136 0.000 2.335 232 A HA 0.802 5.141 4.320 0.031 0.000 0.304 232 A C -1.536 176.076 177.584 0.047 0.000 1.118 232 A CA -0.386 51.628 52.037 -0.038 0.000 0.757 232 A CB 0.970 20.082 19.000 0.187 0.000 1.188 232 A HN 0.727 nan 8.150 nan 0.000 0.460 233 D N 0.855 121.268 120.400 0.022 0.000 2.664 233 D HA 0.766 5.424 4.640 0.031 0.000 0.292 233 D C -0.929 175.388 176.300 0.028 0.000 1.214 233 D CA -0.680 53.339 54.000 0.032 0.000 0.932 233 D CB 1.074 41.884 40.800 0.016 0.000 1.420 233 D HN 0.305 nan 8.370 nan 0.000 0.471 234 K N -0.209 120.203 120.400 0.019 0.000 2.589 234 K HA 0.516 4.855 4.320 0.031 0.000 0.253 234 K C -1.203 175.399 176.600 0.004 0.000 0.974 234 K CA -0.328 55.966 56.287 0.013 0.000 0.835 234 K CB 1.510 34.020 32.500 0.017 0.000 1.272 234 K HN 0.634 nan 8.250 nan 0.000 0.444 235 S N 1.434 117.136 115.700 0.003 0.000 2.730 235 S HA 0.928 5.417 4.470 0.031 0.000 0.284 235 S C 0.155 174.771 174.600 0.028 0.000 1.153 235 S CA -0.329 57.871 58.200 0.001 0.000 0.995 235 S CB 1.598 64.795 63.200 -0.006 0.000 1.058 235 S HN 0.790 nan 8.310 nan 0.000 0.552 236 G N -1.043 107.783 108.800 0.042 0.000 2.733 236 G HA2 0.734 4.713 3.960 0.031 0.000 0.297 236 G HA3 0.734 4.713 3.960 0.031 0.000 0.297 236 G C -1.425 173.516 174.900 0.067 0.000 1.422 236 G CA -0.428 44.721 45.100 0.081 0.000 0.942 236 G HN 1.246 nan 8.290 nan 0.000 0.510 237 A N -0.346 122.507 122.820 0.056 0.000 2.520 237 A HA 1.083 5.422 4.320 0.031 0.000 0.298 237 A C -0.210 177.405 177.584 0.051 0.000 1.051 237 A CA 0.144 52.205 52.037 0.040 0.000 0.690 237 A CB 1.678 20.671 19.000 -0.012 0.000 1.281 237 A HN 2.464 nan 8.150 nan 0.000 0.402 241 R N 0.248 120.769 120.500 0.034 0.000 3.416 241 R HA -0.227 4.131 4.340 0.031 0.000 0.263 241 R C 0.831 177.159 176.300 0.048 0.000 1.053 241 R CA 0.992 57.114 56.100 0.036 0.000 0.705 241 R CB -2.121 28.199 30.300 0.032 0.000 1.124 241 R HN 1.021 nan 8.270 nan 0.000 0.444 242 G N -0.924 107.904 108.800 0.046 0.000 2.166 242 G HA2 -0.391 3.588 3.960 0.031 0.000 0.260 242 G HA3 -0.391 3.588 3.960 0.031 0.000 0.260 242 G C 0.178 175.123 174.900 0.074 0.000 0.986 242 G CA 0.425 45.558 45.100 0.054 0.000 0.683 242 G HN 0.463 nan 8.290 nan 0.000 0.527 243 S N -0.332 115.418 115.700 0.084 0.000 2.549 243 S HA 0.574 5.063 4.470 0.031 0.000 0.286 243 S C 0.456 175.120 174.600 0.107 0.000 1.314 243 S CA 0.457 58.727 58.200 0.117 0.000 1.062 243 S CB 1.616 64.885 63.200 0.116 0.000 0.865 243 S HN 0.814 nan 8.310 nan 0.000 0.498 244 R N 0.455 121.034 120.500 0.131 0.000 2.663 244 R HA 0.694 5.053 4.340 0.031 0.000 0.267 244 R C -0.510 175.858 176.300 0.115 0.000 1.038 244 R CA 0.104 56.262 56.100 0.097 0.000 0.886 244 R CB 1.434 31.768 30.300 0.057 0.000 1.249 244 R HN 0.878 nan 8.270 nan 0.000 0.463 245 G N 1.576 110.409 108.800 0.055 0.000 2.349 245 G HA2 0.543 4.522 3.960 0.031 0.000 0.294 245 G HA3 0.543 4.522 3.960 0.031 0.000 0.294 245 G C -1.866 172.956 174.900 -0.129 0.000 1.380 245 G CA -0.172 44.886 45.100 -0.070 0.000 0.811 245 G HN 0.756 nan 8.290 nan 0.000 0.519 246 I N -0.272 120.127 120.570 -0.285 0.000 2.800 246 I HA 0.598 4.786 4.170 0.031 0.000 0.294 246 I C -1.505 174.480 176.117 -0.220 0.000 1.538 246 I CA -1.256 59.942 61.300 -0.170 0.000 1.010 246 I CB 2.040 39.992 38.000 -0.080 0.000 1.381 246 I HN 0.836 nan 8.210 nan 0.000 0.462 247 I N 4.206 124.711 120.570 -0.109 0.000 2.569 247 I HA 1.010 5.199 4.170 0.031 0.000 0.296 247 I C -0.872 175.248 176.117 0.004 0.000 1.028 247 I CA -0.402 60.859 61.300 -0.065 0.000 1.082 247 I CB 1.888 39.881 38.000 -0.011 0.000 1.264 247 I HN 0.683 nan 8.210 nan 0.000 0.429 248 A N 3.956 126.798 122.820 0.037 0.000 2.604 248 A HA 0.908 5.247 4.320 0.031 0.000 0.295 248 A C -1.389 176.272 177.584 0.129 0.000 1.067 248 A CA -0.468 51.619 52.037 0.084 0.000 0.683 248 A CB 1.653 20.704 19.000 0.086 0.000 1.281 248 A HN 1.334 nan 8.150 nan 0.000 0.407 249 A N 1.233 124.164 122.820 0.184 0.000 2.319 249 A HA 0.789 5.128 4.320 0.031 0.000 0.310 249 A C -0.531 177.260 177.584 0.346 0.000 1.152 249 A CA -0.297 51.880 52.037 0.233 0.000 0.783 249 A CB 0.330 19.463 19.000 0.222 0.000 1.184 249 A HN 2.141 nan 8.150 nan 0.000 0.474 250 L N 0.338 121.783 121.223 0.370 0.000 2.479 250 L HA 1.090 5.449 4.340 0.031 0.000 0.255 250 L C -0.255 176.846 176.870 0.384 0.000 1.026 250 L CA -0.649 54.448 54.840 0.427 0.000 0.842 250 L CB 2.151 44.433 42.059 0.372 0.000 1.444 250 L HN 1.231 nan 8.230 nan 0.000 0.409 251 G N 0.176 109.072 108.800 0.160 0.000 2.387 251 G HA2 0.498 4.477 3.960 0.031 0.000 0.294 251 G HA3 0.498 4.477 3.960 0.031 0.000 0.294 251 G C -3.416 170.894 174.900 -0.984 0.000 1.509 251 G CA -0.639 44.263 45.100 -0.330 0.000 0.806 251 G HN 0.551 nan 8.290 nan 0.000 0.546 255 G N 1.835 110.605 108.800 -0.051 0.000 2.187 255 G HA2 -0.331 3.648 3.960 0.031 0.000 0.261 255 G HA3 -0.331 3.648 3.960 0.031 0.000 0.261 255 G C 0.363 175.258 174.900 -0.008 0.000 1.000 255 G CA 1.138 46.287 45.100 0.081 0.000 0.718 255 G HN 0.423 nan 8.290 nan 0.000 0.519 256 K N 0.566 120.871 120.400 -0.157 0.000 2.443 256 K HA 0.552 4.890 4.320 0.031 0.000 0.252 256 K C -2.771 173.625 176.600 -0.340 0.000 0.933 256 K CA -2.316 53.749 56.287 -0.369 0.000 0.792 256 K CB 2.870 35.221 32.500 -0.249 0.000 1.185 256 K HN -0.015 nan 8.250 nan 0.000 0.425 257 P HA 0.062 nan 4.420 nan 0.000 0.275 257 P C -0.368 176.901 177.300 -0.051 0.000 1.227 257 P CA -0.154 62.858 63.100 -0.147 0.000 0.781 257 P CB 1.407 33.005 31.700 -0.170 0.000 0.906 258 S N 1.950 117.716 115.700 0.109 0.000 2.744 258 S HA 0.273 4.762 4.470 0.031 0.000 0.265 258 S C 0.536 175.198 174.600 0.103 0.000 1.065 258 S CA -0.465 57.795 58.200 0.100 0.000 1.191 258 S CB 0.377 63.656 63.200 0.132 0.000 1.150 258 S HN 0.409 nan 8.310 nan 0.000 0.646 259 R N -0.006 120.609 120.500 0.192 0.000 2.774 259 R HA 0.667 5.025 4.340 0.031 0.000 0.272 259 R C -1.651 174.728 176.300 0.132 0.000 1.000 259 R CA -0.652 55.496 56.100 0.080 0.000 0.906 259 R CB 1.743 31.992 30.300 -0.085 0.000 1.227 259 R HN 0.173 nan 8.270 nan 0.000 0.468 260 I N 1.544 122.145 120.570 0.052 0.000 2.474 260 I HA 0.439 4.628 4.170 0.031 0.000 0.294 260 I C -0.719 175.409 176.117 0.018 0.000 1.005 260 I CA -1.030 60.304 61.300 0.057 0.000 1.113 260 I CB 2.201 40.217 38.000 0.026 0.000 1.289 260 I HN 0.166 nan 8.210 nan 0.000 0.436 261 V N 6.714 126.652 119.914 0.039 0.000 2.656 261 V HA 0.520 4.659 4.120 0.031 0.000 0.307 261 V C -0.544 175.524 176.094 -0.043 0.000 1.051 261 V CA -0.636 61.661 62.300 -0.004 0.000 0.893 261 V CB 2.420 34.314 31.823 0.118 0.000 0.999 261 V HN 0.379 nan 8.190 nan 0.000 0.426 262 V N 6.023 125.867 119.914 -0.116 0.000 2.577 262 V HA 0.591 4.729 4.120 0.031 0.000 0.303 262 V C -0.706 175.288 176.094 -0.167 0.000 1.042 262 V CA -0.338 61.859 62.300 -0.172 0.000 0.872 262 V CB 1.975 33.725 31.823 -0.121 0.000 0.998 262 V HN 0.713 nan 8.190 nan 0.000 0.423 263 I N 5.076 125.468 120.570 -0.298 0.000 2.499 263 I HA 0.580 4.769 4.170 0.031 0.000 0.288 263 I C -1.476 174.365 176.117 -0.461 0.000 1.048 263 I CA -0.545 60.640 61.300 -0.191 0.000 1.062 263 I CB 2.150 40.135 38.000 -0.026 0.000 1.238 263 I HN 0.468 nan 8.210 nan 0.000 0.426 264 Y N 2.886 123.027 120.300 -0.266 0.000 2.553 264 Y HA 0.698 5.267 4.550 0.032 0.000 0.347 264 Y C 0.110 175.765 175.900 -0.408 0.000 1.019 264 Y CA -0.814 57.062 58.100 -0.374 0.000 1.032 264 Y CB 2.548 40.620 38.460 -0.646 0.000 1.284 264 Y HN 0.421 nan 8.280 nan 0.000 0.466 265 T N 0.646 115.258 114.554 0.098 0.000 2.932 265 T HA 0.632 5.001 4.350 0.031 0.000 0.318 265 T C -1.550 173.335 174.700 0.308 0.000 1.265 265 T CA -0.361 61.871 62.100 0.221 0.000 1.036 265 T CB 1.586 70.539 68.868 0.142 0.000 1.209 265 T HN 0.738 nan 8.240 nan 0.000 0.484 266 T N 1.081 115.835 114.554 0.332 0.000 2.889 266 T HA 0.606 4.975 4.350 0.031 0.000 0.315 266 T C 0.746 175.527 174.700 0.136 0.000 1.291 266 T CA 0.992 63.218 62.100 0.210 0.000 1.028 266 T CB 0.834 69.822 68.868 0.200 0.000 1.235 266 T HN 1.834 nan 8.240 nan 0.000 0.491 267 G N 1.944 110.796 108.800 0.087 0.000 2.232 267 G HA2 -0.187 3.792 3.960 0.031 0.000 0.226 267 G HA3 -0.187 3.792 3.960 0.031 0.000 0.226 267 G C 0.431 175.365 174.900 0.057 0.000 0.996 267 G CA 0.474 45.610 45.100 0.059 0.000 0.626 267 G HN 1.197 nan 8.290 nan 0.000 0.509 268 S N -0.040 115.701 115.700 0.068 0.000 2.576 268 S HA 0.485 4.974 4.470 0.031 0.000 0.276 268 S C 1.208 175.833 174.600 0.042 0.000 1.339 268 S CA 0.647 58.881 58.200 0.056 0.000 1.039 268 S CB 1.030 64.266 63.200 0.061 0.000 0.902 268 S HN 0.421 nan 8.310 nan 0.000 0.516 269 Q N 1.876 121.696 119.800 0.034 0.000 2.247 269 Q HA 0.331 4.690 4.340 0.031 0.000 0.204 269 Q C 0.472 176.486 176.000 0.023 0.000 0.872 269 Q CA -0.276 55.542 55.803 0.026 0.000 0.951 269 Q CB 0.519 29.270 28.738 0.022 0.000 1.099 269 Q HN 0.739 nan 8.270 nan 0.000 0.501 270 A N 1.459 124.295 122.820 0.026 0.000 2.406 270 A HA 0.275 4.614 4.320 0.031 0.000 0.243 270 A C 0.706 178.301 177.584 0.018 0.000 1.082 270 A CA -0.244 51.806 52.037 0.021 0.000 0.786 270 A CB 0.164 19.178 19.000 0.023 0.000 1.029 270 A HN 0.314 nan 8.150 nan 0.000 0.495 271 T N -0.309 114.252 114.554 0.012 0.000 2.802 271 T HA 0.219 4.588 4.350 0.031 0.000 0.305 271 T C 1.073 175.778 174.700 0.008 0.000 1.053 271 T CA 0.473 62.578 62.100 0.009 0.000 1.058 271 T CB 0.258 69.129 68.868 0.005 0.000 0.988 271 T HN 0.622 nan 8.240 nan 0.000 0.539 272 M N 0.860 120.462 119.600 0.004 0.000 2.149 272 M HA -0.080 4.418 4.480 0.031 0.000 0.261 272 M C 1.482 177.781 176.300 -0.002 0.000 1.064 272 M CA 1.718 57.018 55.300 -0.000 0.000 1.102 272 M CB -1.101 31.494 32.600 -0.008 0.000 1.369 272 M HN 0.711 nan 8.290 nan 0.000 0.408 273 D N 0.039 120.437 120.400 -0.003 0.000 2.117 273 D HA -0.159 4.500 4.640 0.031 0.000 0.197 273 D C 1.910 178.208 176.300 -0.004 0.000 0.987 273 D CA 1.591 55.588 54.000 -0.005 0.000 0.829 273 D CB -0.281 40.516 40.800 -0.005 0.000 0.961 273 D HN 0.576 nan 8.370 nan 0.000 0.460 274 E N 0.409 120.609 120.200 0.000 0.000 2.110 274 E HA -0.112 4.257 4.350 0.031 0.000 0.193 274 E C 2.250 178.852 176.600 0.004 0.000 0.988 274 E CA 0.594 56.995 56.400 0.002 0.000 0.804 274 E CB 0.045 29.748 29.700 0.006 0.000 0.745 274 E HN 0.188 nan 8.360 nan 0.000 0.458 275 R N 0.605 121.110 120.500 0.008 0.000 2.075 275 R HA -0.061 4.297 4.340 0.031 0.000 0.232 275 R C 2.074 178.376 176.300 0.003 0.000 1.126 275 R CA 1.104 57.211 56.100 0.012 0.000 0.963 275 R CB -0.102 30.210 30.300 0.020 0.000 0.858 275 R HN 0.122 nan 8.270 nan 0.000 0.435 276 N N 0.703 119.401 118.700 -0.002 0.000 2.084 276 N HA -0.145 4.614 4.740 0.031 0.000 0.190 276 N C 1.673 177.175 175.510 -0.013 0.000 1.030 276 N CA 1.245 54.290 53.050 -0.009 0.000 0.849 276 N CB -0.225 38.255 38.487 -0.012 0.000 1.012 276 N HN 0.197 nan 8.380 nan 0.000 0.423 277 R N 0.569 121.061 120.500 -0.013 0.000 2.091 277 R HA -0.059 4.300 4.340 0.031 0.000 0.238 277 R C 2.002 178.290 176.300 -0.020 0.000 1.136 277 R CA 0.995 57.085 56.100 -0.017 0.000 0.959 277 R CB -0.120 30.171 30.300 -0.015 0.000 0.856 277 R HN 0.308 nan 8.270 nan 0.000 0.437 278 Q N 0.536 120.327 119.800 -0.015 0.000 2.084 278 Q HA -0.106 4.252 4.340 0.031 0.000 0.202 278 Q C 2.210 178.193 176.000 -0.028 0.000 0.978 278 Q CA 1.378 57.169 55.803 -0.020 0.000 0.844 278 Q CB -0.184 28.549 28.738 -0.009 0.000 0.898 278 Q HN 0.435 nan 8.270 nan 0.000 0.426 279 I N 0.455 121.013 120.570 -0.020 0.000 2.315 279 I HA -0.236 3.953 4.170 0.031 0.000 0.248 279 I C 2.286 178.390 176.117 -0.022 0.000 1.117 279 I CA 0.931 62.218 61.300 -0.021 0.000 1.404 279 I CB -0.392 37.598 38.000 -0.016 0.000 1.071 279 I HN 0.053 nan 8.210 nan 0.000 0.419 280 A N 0.399 123.205 122.820 -0.023 0.000 1.902 280 A HA -0.179 4.160 4.320 0.031 0.000 0.217 280 A C 2.220 179.783 177.584 -0.034 0.000 1.181 280 A CA 1.409 53.430 52.037 -0.028 0.000 0.623 280 A CB -0.357 18.625 19.000 -0.030 0.000 0.818 280 A HN 0.312 nan 8.150 nan 0.000 0.443 281 E N -0.086 120.092 120.200 -0.037 0.000 2.150 281 E HA -0.096 4.273 4.350 0.031 0.000 0.193 281 E C 1.926 178.498 176.600 -0.048 0.000 0.985 281 E CA 0.799 57.174 56.400 -0.042 0.000 0.814 281 E CB -0.349 29.327 29.700 -0.040 0.000 0.752 281 E HN 0.740 nan 8.360 nan 0.000 0.466 282 I N 0.646 121.179 120.570 -0.061 0.000 2.252 282 I HA -0.174 4.015 4.170 0.031 0.000 0.245 282 I C 2.458 178.557 176.117 -0.030 0.000 1.102 282 I CA 1.208 62.450 61.300 -0.097 0.000 1.385 282 I CB -0.495 37.412 38.000 -0.155 0.000 1.064 282 I HN 0.104 nan 8.210 nan 0.000 0.414 283 G N 0.592 109.391 108.800 -0.002 0.000 2.459 283 G HA2 -0.280 3.698 3.960 0.031 0.000 0.217 283 G HA3 -0.280 3.698 3.960 0.031 0.000 0.217 283 G C 1.873 176.776 174.900 0.005 0.000 1.183 283 G CA 0.864 45.983 45.100 0.031 0.000 0.776 283 G HN 0.486 nan 8.290 nan 0.000 0.552 284 A N 0.438 123.238 122.820 -0.034 0.000 1.940 284 A HA -0.071 4.267 4.320 0.031 0.000 0.219 284 A C 2.652 180.213 177.584 -0.037 0.000 1.176 284 A CA 2.518 54.517 52.037 -0.063 0.000 0.631 284 A CB -0.781 18.177 19.000 -0.069 0.000 0.814 284 A HN 0.480 nan 8.150 nan 0.000 0.446 285 S N -0.189 115.514 115.700 0.005 0.000 2.355 285 S HA -0.114 4.375 4.470 0.031 0.000 0.222 285 S C 1.969 176.669 174.600 0.167 0.000 1.031 285 S CA 1.473 59.718 58.200 0.074 0.000 0.993 285 S CB -0.617 62.626 63.200 0.072 0.000 0.859 285 S HN 0.780 nan 8.310 nan 0.000 0.453 286 L N 0.158 121.486 121.223 0.175 0.000 2.201 286 L HA 0.139 4.498 4.340 0.031 0.000 0.212 286 L C 2.002 179.103 176.870 0.385 0.000 1.105 286 L CA 1.317 56.336 54.840 0.298 0.000 0.775 286 L CB -0.757 41.509 42.059 0.345 0.000 0.913 286 L HN 0.220 nan 8.230 nan 0.000 0.440 287 I N 0.640 121.336 120.570 0.209 0.000 2.233 287 I HA -0.180 4.009 4.170 0.031 0.000 0.243 287 I C 2.619 178.757 176.117 0.034 0.000 1.093 287 I CA 1.438 62.774 61.300 0.060 0.000 1.380 287 I CB -0.959 36.876 38.000 -0.275 0.000 1.067 287 I HN 0.512 nan 8.210 nan 0.000 0.413 288 K N 0.279 120.639 120.400 -0.067 0.000 2.103 288 K HA -0.194 4.145 4.320 0.031 0.000 0.207 288 K C 1.520 177.973 176.600 -0.246 0.000 1.048 288 K CA 1.402 57.560 56.287 -0.214 0.000 0.930 288 K CB -0.023 32.263 32.500 -0.358 0.000 0.716 288 K HN 0.413 nan 8.250 nan 0.000 0.444 289 H N -1.033 118.095 119.070 0.097 0.000 2.505 289 H HA -0.012 4.563 4.556 0.031 0.000 0.289 289 H C 0.340 175.805 175.328 0.228 0.000 1.052 289 H CA -0.375 55.723 56.048 0.083 0.000 1.156 289 H CB -0.156 29.591 29.762 -0.024 0.000 1.507 289 H HN 0.311 nan 8.280 nan 0.000 0.548 290 W N 0.000 121.405 121.300 0.174 0.000 2.388 290 W HA 0.000 4.679 4.660 0.032 0.000 0.303 290 W CA 0.000 57.472 57.345 0.212 0.000 1.226 290 W CB 0.000 29.652 29.460 0.320 0.000 1.126 290 W HN 0.000 nan 8.180 nan 0.000 0.535