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 3jxa_1_A DATA FIRST_RESID 22 DATA SEQUENCE PGSGPVFVQE PSHVMFPLDX XXXKVKLScE VKGNPKPHIR WKLNGTDVDI DATA SEQUENCE GMDFRYSVVD GSLLINNPNK TQDAGTYQcI ATNSFGTIVS REAKLQFAYL DATA SEQUENCE ENFKTRTRST VSVRRGQGMV LLcGPPPHSG ELSYAWIFNE YPSYQDNRRF DATA SEQUENCE VSQETGNLYI AKVEKSDVGN YTcVVTNTVT NHKVLGPPTP LILRNDGVMG DATA SEQUENCE EYEPKIEVQF PETVPAEKGT TVKLEcFALG NPVPTILWRR ADGKPIARKA DATA SEQUENCE RRHKSNGILE IPNFQQEDAG SYEcVAENSR GKNVAKGQLT FYAQPNWVQI DATA SEQUENCE INDIHVAMEE SVFWEcKANG RPKPTYRWLK NGDPLLTRDR IQIEQGTLNI DATA SEQUENCE TIVNLSDAGM YQcVAENKHG VIFSSAELSV IA 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 22 P HA 0.000 nan 4.420 nan 0.000 0.216 22 P C 0.000 177.292 177.300 -0.014 0.000 1.155 22 P CA 0.000 63.101 63.100 0.001 0.000 0.800 22 P CB 0.000 31.713 31.700 0.022 0.000 0.726 23 G N 1.137 109.912 108.800 -0.043 0.000 2.788 23 G HA2 0.424 4.382 3.960 -0.004 0.000 0.301 23 G HA3 0.424 4.382 3.960 -0.004 0.000 0.301 23 G C -0.458 174.149 174.900 -0.488 0.000 1.000 23 G CA -0.277 44.717 45.100 -0.177 0.000 1.267 23 G HN 1.230 nan 8.290 nan 0.000 0.578 24 S N 0.354 115.729 115.700 -0.542 0.000 2.546 24 S HA 0.883 5.350 4.470 -0.004 0.000 0.272 24 S C 0.598 174.971 174.600 -0.379 0.000 1.140 24 S CA 0.230 58.144 58.200 -0.476 0.000 0.920 24 S CB 1.863 64.937 63.200 -0.210 0.000 1.083 24 S HN 1.953 nan 8.310 nan 0.000 0.476 25 G N 1.821 110.429 108.800 -0.320 0.000 2.684 25 G HA2 0.530 4.488 3.960 -0.004 0.000 0.255 25 G HA3 0.530 4.488 3.960 -0.004 0.000 0.255 25 G C -2.906 171.937 174.900 -0.095 0.000 1.219 25 G CA -1.454 43.597 45.100 -0.080 0.000 0.901 25 G HN 0.591 nan 8.290 nan 0.000 0.548 26 P HA 0.286 nan 4.420 nan 0.000 0.271 26 P C -0.365 176.783 177.300 -0.254 0.000 1.216 26 P CA -0.195 62.790 63.100 -0.192 0.000 0.771 26 P CB 1.416 32.962 31.700 -0.257 0.000 0.864 27 V N 3.958 123.718 119.914 -0.257 0.000 2.841 27 V HA 0.530 4.648 4.120 -0.004 0.000 0.310 27 V C -1.334 174.620 176.094 -0.233 0.000 1.090 27 V CA -1.066 61.090 62.300 -0.241 0.000 0.930 27 V CB 1.187 32.947 31.823 -0.104 0.000 1.014 27 V HN 0.250 nan 8.190 nan 0.000 0.425 28 F N 4.541 124.463 119.950 -0.047 0.000 2.467 28 F HA 0.354 4.878 4.527 -0.004 0.000 0.362 28 F C 1.283 177.064 175.800 -0.031 0.000 1.090 28 F CA 0.011 57.980 58.000 -0.052 0.000 1.202 28 F CB 1.781 40.742 39.000 -0.065 0.000 1.113 28 F HN 0.418 nan 8.300 nan 0.000 0.541 29 V N 1.902 121.924 119.914 0.180 0.000 2.825 29 V HA 0.003 4.120 4.120 -0.004 0.000 0.246 29 V C 0.414 176.561 176.094 0.087 0.000 1.068 29 V CA 0.965 63.325 62.300 0.101 0.000 1.088 29 V CB -0.303 31.559 31.823 0.065 0.000 0.733 29 V HN 0.668 nan 8.190 nan 0.000 0.468 30 Q N -0.224 119.633 119.800 0.095 0.000 2.309 30 Q HA 0.460 4.798 4.340 -0.004 0.000 0.273 30 Q C -1.247 174.714 176.000 -0.065 0.000 1.040 30 Q CA -0.247 55.570 55.803 0.024 0.000 0.834 30 Q CB 3.211 31.964 28.738 0.025 0.000 1.345 30 Q HN 0.493 nan 8.270 nan 0.000 0.414 31 E N 1.978 122.089 120.200 -0.147 0.000 2.281 31 E HA 0.513 4.861 4.350 -0.004 0.000 0.262 31 E C -2.493 173.995 176.600 -0.186 0.000 0.933 31 E CA -2.155 54.059 56.400 -0.310 0.000 0.809 31 E CB 1.876 31.318 29.700 -0.430 0.000 1.242 31 E HN 0.272 nan 8.360 nan 0.000 0.418 32 P HA 0.115 nan 4.420 nan 0.000 0.275 32 P C -1.061 176.149 177.300 -0.150 0.000 1.228 32 P CA -0.183 62.866 63.100 -0.085 0.000 0.786 32 P CB 0.802 32.514 31.700 0.021 0.000 0.927 33 S N 0.489 116.113 115.700 -0.128 0.000 2.532 33 S HA 0.352 4.820 4.470 -0.004 0.000 0.301 33 S C -0.523 173.992 174.600 -0.141 0.000 1.083 33 S CA -0.598 57.515 58.200 -0.145 0.000 1.025 33 S CB 0.257 63.421 63.200 -0.061 0.000 1.056 33 S HN 0.456 nan 8.310 nan 0.000 0.494 34 H N 0.229 119.285 119.070 -0.024 0.000 3.016 34 H HA 0.267 4.821 4.556 -0.004 0.000 0.345 34 H C -0.406 174.897 175.328 -0.042 0.000 1.066 34 H CA 0.486 56.519 56.048 -0.026 0.000 1.390 34 H CB 0.298 30.051 29.762 -0.015 0.000 1.344 34 H HN 0.152 nan 8.280 nan 0.000 0.605 35 V N 4.311 124.267 119.914 0.070 0.000 2.733 35 V HA 0.143 4.261 4.120 -0.004 0.000 0.306 35 V C -0.572 175.501 176.094 -0.034 0.000 1.084 35 V CA -0.761 61.536 62.300 -0.005 0.000 0.905 35 V CB 2.039 33.815 31.823 -0.078 0.000 1.010 35 V HN 0.702 nan 8.190 nan 0.000 0.424 36 M N 5.254 124.848 119.600 -0.011 0.000 2.036 36 M HA 0.450 4.927 4.480 -0.004 0.000 0.337 36 M C -1.296 175.015 176.300 0.017 0.000 1.012 36 M CA -0.258 55.026 55.300 -0.026 0.000 0.962 36 M CB 1.063 33.652 32.600 -0.018 0.000 1.423 36 M HN 0.634 nan 8.290 nan 0.000 0.405 37 F N 6.551 126.387 119.950 -0.191 0.000 2.420 37 F HA 0.582 5.106 4.527 -0.004 0.000 0.342 37 F C -2.166 173.671 175.800 0.062 0.000 1.113 37 F CA -1.999 55.944 58.000 -0.095 0.000 1.059 37 F CB 1.319 40.221 39.000 -0.164 0.000 1.128 37 F HN 0.348 nan 8.300 nan 0.000 0.475 38 P HA 0.093 nan 4.420 nan 0.000 0.269 38 P C -0.370 176.759 177.300 -0.284 0.000 1.209 38 P CA 0.160 63.007 63.100 -0.421 0.000 0.776 38 P CB 0.581 31.978 31.700 -0.505 0.000 0.876 39 L N 2.898 124.087 121.223 -0.056 0.000 3.029 39 L HA 0.292 4.629 4.340 -0.004 0.000 0.231 39 L C 0.376 177.222 176.870 -0.040 0.000 1.327 39 L CA 0.109 54.964 54.840 0.025 0.000 1.166 39 L CB -0.709 41.364 42.059 0.023 0.000 1.532 39 L HN 0.474 nan 8.230 nan 0.000 0.473 46 V N 3.891 123.585 119.914 -0.366 0.000 2.583 46 V HA -0.034 4.084 4.120 -0.004 0.000 0.302 46 V C -0.354 175.534 176.094 -0.343 0.000 1.033 46 V CA 1.040 63.002 62.300 -0.564 0.000 1.194 46 V CB -0.195 30.999 31.823 -1.049 0.000 0.879 46 V HN 0.488 nan 8.190 nan 0.000 0.482 47 K N 6.947 127.193 120.400 -0.256 0.000 2.292 47 K HA 0.544 4.861 4.320 -0.004 0.000 0.257 47 K C -1.171 175.279 176.600 -0.249 0.000 0.940 47 K CA -0.818 55.336 56.287 -0.221 0.000 0.811 47 K CB 1.462 33.890 32.500 -0.119 0.000 1.120 47 K HN 0.744 nan 8.250 nan 0.000 0.428 48 L N 4.799 125.825 121.223 -0.328 0.000 2.371 48 L HA 0.226 4.564 4.340 -0.004 0.000 0.262 48 L C -0.257 176.565 176.870 -0.081 0.000 1.054 48 L CA -0.785 53.875 54.840 -0.300 0.000 0.924 48 L CB 1.203 42.899 42.059 -0.604 0.000 1.295 48 L HN 0.780 nan 8.230 nan 0.000 0.441 49 S N 0.629 116.315 115.700 -0.023 0.000 2.558 49 S HA 0.222 4.689 4.470 -0.004 0.000 0.288 49 S C -0.111 174.553 174.600 0.107 0.000 1.318 49 S CA -0.636 57.588 58.200 0.040 0.000 1.056 49 S CB 1.224 64.426 63.200 0.003 0.000 0.853 49 S HN 0.692 nan 8.310 nan 0.000 0.505 50 c N 3.353 122.029 118.600 0.126 0.000 3.073 50 c HA 0.472 5.040 4.570 -0.004 0.000 0.412 50 c C -1.288 172.862 174.090 0.100 0.000 1.040 50 c CA -0.323 56.050 56.329 0.073 0.000 1.254 50 c CB -0.329 42.206 42.510 0.041 0.000 1.642 50 c HN 1.156 nan 8.230 nan 0.000 0.530 51 E N 4.101 124.364 120.200 0.104 0.000 2.293 51 E HA 0.807 5.155 4.350 -0.004 0.000 0.270 51 E C -1.774 174.910 176.600 0.140 0.000 0.879 51 E CA -0.819 55.644 56.400 0.105 0.000 0.756 51 E CB 2.298 32.041 29.700 0.073 0.000 1.208 51 E HN 0.512 nan 8.360 nan 0.000 0.428 52 V N 1.911 121.867 119.914 0.070 0.000 2.914 52 V HA 0.596 4.714 4.120 -0.004 0.000 0.314 52 V C -1.309 174.772 176.094 -0.021 0.000 1.084 52 V CA -0.624 61.675 62.300 -0.002 0.000 0.963 52 V CB 1.940 33.694 31.823 -0.116 0.000 1.025 52 V HN 0.855 nan 8.190 nan 0.000 0.432 53 K N 3.870 124.242 120.400 -0.047 0.000 2.340 53 K HA 0.994 5.312 4.320 -0.004 0.000 0.244 53 K C -0.425 176.140 176.600 -0.058 0.000 0.973 53 K CA -0.292 55.974 56.287 -0.034 0.000 0.828 53 K CB 2.374 34.863 32.500 -0.018 0.000 1.226 53 K HN 1.365 nan 8.250 nan 0.000 0.437 54 G N 0.544 109.321 108.800 -0.037 0.000 2.347 54 G HA2 0.163 4.121 3.960 -0.004 0.000 0.303 54 G HA3 0.163 4.121 3.960 -0.004 0.000 0.303 54 G C -2.240 172.656 174.900 -0.007 0.000 1.481 54 G CA -0.957 44.119 45.100 -0.040 0.000 0.914 54 G HN 0.708 nan 8.290 nan 0.000 0.638 55 N N 0.672 119.372 118.700 0.000 0.000 2.519 55 N HA 0.668 5.406 4.740 -0.004 0.000 0.286 55 N C -2.868 172.727 175.510 0.141 0.000 1.079 55 N CA -1.434 51.642 53.050 0.044 0.000 0.878 55 N CB 2.907 41.405 38.487 0.018 0.000 1.375 55 N HN 0.280 nan 8.380 nan 0.000 0.514 56 P HA 0.031 nan 4.420 nan 0.000 0.269 56 P C -0.529 176.814 177.300 0.072 0.000 1.209 56 P CA -0.200 62.964 63.100 0.105 0.000 0.776 56 P CB 0.455 32.211 31.700 0.093 0.000 0.876 57 K N 4.117 124.545 120.400 0.048 0.000 2.473 57 K HA -0.016 4.302 4.320 -0.004 0.000 0.277 57 K C -2.304 174.322 176.600 0.042 0.000 1.052 57 K CA -0.624 55.684 56.287 0.036 0.000 1.114 57 K CB -0.650 31.872 32.500 0.036 0.000 0.869 57 K HN 0.274 nan 8.250 nan 0.000 0.481 58 P HA 0.130 nan 4.420 nan 0.000 0.279 58 P C -0.896 176.433 177.300 0.048 0.000 1.239 58 P CA -0.266 62.845 63.100 0.018 0.000 0.789 58 P CB 0.625 32.295 31.700 -0.051 0.000 0.933 59 H N 2.337 121.393 119.070 -0.025 0.000 2.511 59 H HA 0.526 5.079 4.556 -0.004 0.000 0.346 59 H C -0.782 174.524 175.328 -0.037 0.000 1.128 59 H CA -0.146 55.892 56.048 -0.017 0.000 1.342 59 H CB 0.272 30.029 29.762 -0.008 0.000 1.470 59 H HN 0.239 nan 8.280 nan 0.000 0.546 60 I N 5.128 125.230 120.570 -0.780 0.000 2.474 60 I HA 0.392 4.560 4.170 -0.004 0.000 0.294 60 I C -0.170 175.533 176.117 -0.690 0.000 1.005 60 I CA -0.766 60.175 61.300 -0.599 0.000 1.113 60 I CB 1.462 39.287 38.000 -0.291 0.000 1.289 60 I HN 0.592 nan 8.210 nan 0.000 0.436 61 R N 4.894 125.093 120.500 -0.503 0.000 2.867 61 R HA 0.572 4.910 4.340 -0.004 0.000 0.268 61 R C -2.182 173.913 176.300 -0.341 0.000 1.014 61 R CA -0.544 55.405 56.100 -0.250 0.000 0.946 61 R CB 1.929 32.164 30.300 -0.108 0.000 1.208 61 R HN 0.527 nan 8.270 nan 0.000 0.477 62 W N 1.066 122.337 121.300 -0.049 0.000 2.799 62 W HA 0.527 5.185 4.660 -0.004 0.000 0.349 62 W C -0.581 175.929 176.519 -0.014 0.000 1.100 62 W CA -0.647 56.682 57.345 -0.027 0.000 1.174 62 W CB 1.960 31.403 29.460 -0.028 0.000 1.427 62 W HN 0.227 nan 8.180 nan 0.000 0.547 63 K N 2.540 123.094 120.400 0.258 0.000 2.601 63 K HA 0.359 4.677 4.320 -0.004 0.000 0.249 63 K C -1.760 174.833 176.600 -0.012 0.000 0.966 63 K CA -1.090 55.254 56.287 0.094 0.000 0.827 63 K CB 2.129 34.647 32.500 0.031 0.000 1.178 63 K HN 0.231 nan 8.250 nan 0.000 0.437 64 L N 4.005 125.145 121.223 -0.138 0.000 2.264 64 L HA 0.324 4.662 4.340 -0.004 0.000 0.289 64 L C 0.235 176.981 176.870 -0.206 0.000 1.044 64 L CA 0.555 55.155 54.840 -0.399 0.000 0.807 64 L CB 0.354 42.104 42.059 -0.515 0.000 1.192 64 L HN 0.669 nan 8.230 nan 0.000 0.425 65 N N 3.856 122.443 118.700 -0.187 0.000 2.809 65 N HA -0.232 4.506 4.740 -0.004 0.000 0.244 65 N C 0.874 176.357 175.510 -0.046 0.000 1.018 65 N CA 1.882 54.879 53.050 -0.088 0.000 0.917 65 N CB -1.215 37.230 38.487 -0.069 0.000 1.130 65 N HN 1.168 nan 8.380 nan 0.000 0.591 66 G N -3.766 105.008 108.800 -0.044 0.000 2.367 66 G HA2 -0.167 3.791 3.960 -0.004 0.000 0.181 66 G HA3 -0.167 3.791 3.960 -0.004 0.000 0.181 66 G C -0.073 174.825 174.900 -0.003 0.000 1.000 66 G CA 0.149 45.241 45.100 -0.014 0.000 0.693 66 G HN 0.414 nan 8.290 nan 0.000 0.480 67 T N 2.405 116.954 114.554 -0.008 0.000 2.767 67 T HA 0.500 4.848 4.350 -0.004 0.000 0.284 67 T C -0.562 174.157 174.700 0.033 0.000 0.973 67 T CA -0.401 61.707 62.100 0.014 0.000 0.996 67 T CB 1.602 70.480 68.868 0.017 0.000 0.927 67 T HN 0.134 nan 8.240 nan 0.000 0.456 68 D N 2.448 122.877 120.400 0.047 0.000 2.520 68 D HA 0.056 4.693 4.640 -0.004 0.000 0.243 68 D C -0.002 176.356 176.300 0.096 0.000 1.160 68 D CA 0.246 54.289 54.000 0.072 0.000 0.877 68 D CB 0.441 41.282 40.800 0.068 0.000 1.150 68 D HN 0.155 nan 8.370 nan 0.000 0.494 69 V N 3.715 123.702 119.914 0.123 0.000 2.427 69 V HA -0.014 4.104 4.120 -0.004 0.000 0.268 69 V C 0.529 176.716 176.094 0.155 0.000 1.046 69 V CA -0.362 62.020 62.300 0.137 0.000 0.970 69 V CB 1.184 33.054 31.823 0.078 0.000 1.001 69 V HN 0.409 nan 8.190 nan 0.000 0.476 70 D N 4.625 125.135 120.400 0.183 0.000 2.402 70 D HA 0.234 4.872 4.640 -0.004 0.000 0.235 70 D C 0.889 177.340 176.300 0.250 0.000 1.226 70 D CA 0.082 54.185 54.000 0.173 0.000 0.918 70 D CB 0.804 41.678 40.800 0.123 0.000 1.043 70 D HN 0.458 nan 8.370 nan 0.000 0.506 71 I N 2.014 122.724 120.570 0.233 0.000 2.202 71 I HA -0.080 4.087 4.170 -0.004 0.000 0.242 71 I C 2.432 178.718 176.117 0.282 0.000 1.091 71 I CA 0.984 62.471 61.300 0.311 0.000 1.368 71 I CB 0.029 38.142 38.000 0.188 0.000 1.058 71 I HN 0.481 nan 8.210 nan 0.000 0.410 72 G N 0.128 109.032 108.800 0.173 0.000 2.535 72 G HA2 -0.070 3.888 3.960 -0.004 0.000 0.218 72 G HA3 -0.070 3.888 3.960 -0.004 0.000 0.218 72 G C 0.548 175.495 174.900 0.078 0.000 1.122 72 G CA 0.431 45.601 45.100 0.115 0.000 0.769 72 G HN 0.319 nan 8.290 nan 0.000 0.549 73 M N 0.062 119.711 119.600 0.082 0.000 2.396 73 M HA 0.406 4.884 4.480 -0.004 0.000 0.222 73 M C -2.954 173.329 176.300 -0.029 0.000 0.972 73 M CA -0.951 54.347 55.300 -0.002 0.000 0.887 73 M CB 1.753 34.346 32.600 -0.012 0.000 2.378 73 M HN -0.074 nan 8.290 nan 0.000 0.446 74 D N 4.131 124.414 120.400 -0.195 0.000 2.964 74 D HA 0.843 5.481 4.640 -0.004 0.000 0.234 74 D C -1.505 174.338 176.300 -0.761 0.000 1.223 74 D CA 0.299 54.099 54.000 -0.334 0.000 0.889 74 D CB 1.410 42.002 40.800 -0.346 0.000 1.609 74 D HN 0.552 nan 8.370 nan 0.000 0.523 75 F N 0.415 120.236 119.950 -0.214 0.000 4.003 75 F HA 0.353 4.879 4.527 -0.002 0.000 0.330 75 F C 0.140 175.784 175.800 -0.259 0.000 1.046 75 F CA -0.999 56.775 58.000 -0.377 0.000 0.829 75 F CB 0.892 39.329 39.000 -0.939 0.000 1.752 75 F HN 0.129 nan 8.300 nan 0.000 0.500 76 R N 0.797 121.279 120.500 -0.030 0.000 3.130 76 R HA 0.277 4.615 4.340 -0.004 0.000 0.348 76 R C -1.525 174.784 176.300 0.015 0.000 1.241 76 R CA -0.229 55.863 56.100 -0.013 0.000 1.141 76 R CB -0.335 29.956 30.300 -0.014 0.000 1.453 76 R HN 0.375 nan 8.270 nan 0.000 0.590 77 Y N -0.007 120.346 120.300 0.089 0.000 2.511 77 Y HA 0.046 4.594 4.550 -0.003 0.000 0.332 77 Y C 0.714 176.616 175.900 0.003 0.000 1.177 77 Y CA 0.026 58.135 58.100 0.015 0.000 1.422 77 Y CB 1.397 39.889 38.460 0.053 0.000 1.271 77 Y HN 0.022 nan 8.280 nan 0.000 0.550 78 S N 2.890 118.675 115.700 0.142 0.000 2.664 78 S HA 0.399 4.867 4.470 -0.004 0.000 0.262 78 S C -1.278 173.342 174.600 0.034 0.000 1.229 78 S CA -0.759 57.486 58.200 0.074 0.000 1.151 78 S CB -0.159 63.068 63.200 0.044 0.000 1.054 78 S HN 0.361 nan 8.310 nan 0.000 0.483 79 V N 5.409 125.358 119.914 0.059 0.000 2.302 79 V HA 0.174 4.291 4.120 -0.004 0.000 0.244 79 V C 0.599 176.742 176.094 0.081 0.000 1.160 79 V CA -0.307 62.036 62.300 0.072 0.000 1.127 79 V CB 0.356 32.263 31.823 0.140 0.000 1.253 79 V HN 0.655 nan 8.190 nan 0.000 0.496 80 V N 5.294 125.241 119.914 0.054 0.000 2.372 80 V HA 0.288 4.406 4.120 -0.004 0.000 0.261 80 V C 0.282 176.416 176.094 0.066 0.000 1.055 80 V CA -0.186 62.145 62.300 0.052 0.000 0.930 80 V CB 0.111 31.952 31.823 0.030 0.000 1.031 80 V HN 1.050 nan 8.190 nan 0.000 0.479 81 D N 5.578 126.021 120.400 0.072 0.000 2.803 81 D HA -0.140 4.498 4.640 -0.004 0.000 0.233 81 D C 1.191 177.548 176.300 0.095 0.000 1.182 81 D CA 1.751 55.794 54.000 0.072 0.000 0.726 81 D CB -1.164 39.669 40.800 0.055 0.000 0.987 81 D HN 1.384 nan 8.370 nan 0.000 0.412 82 G N -0.818 108.056 108.800 0.124 0.000 2.990 82 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.225 82 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.225 82 G C 0.654 175.762 174.900 0.346 0.000 1.304 82 G CA 0.262 45.465 45.100 0.173 0.000 0.816 82 G HN 0.771 nan 8.290 nan 0.000 0.528 83 S N 1.584 117.423 115.700 0.232 0.000 2.509 83 S HA 0.393 4.861 4.470 -0.004 0.000 0.287 83 S C 0.260 174.874 174.600 0.022 0.000 1.248 83 S CA 0.116 58.431 58.200 0.191 0.000 1.089 83 S CB 1.215 64.452 63.200 0.063 0.000 0.900 83 S HN 1.034 nan 8.310 nan 0.000 0.496 84 L N 6.401 127.452 121.223 -0.286 0.000 2.360 84 L HA 0.401 4.739 4.340 -0.004 0.000 0.276 84 L C -0.713 175.868 176.870 -0.483 0.000 1.121 84 L CA 0.348 54.788 54.840 -0.666 0.000 0.845 84 L CB 0.082 41.119 42.059 -1.704 0.000 1.143 84 L HN 0.527 nan 8.230 nan 0.000 0.452 85 L N 6.691 127.746 121.223 -0.279 0.000 2.325 85 L HA 0.506 4.844 4.340 -0.004 0.000 0.278 85 L C -0.536 176.277 176.870 -0.095 0.000 1.023 85 L CA -0.638 54.090 54.840 -0.187 0.000 0.811 85 L CB 1.596 43.603 42.059 -0.087 0.000 1.249 85 L HN 0.586 nan 8.230 nan 0.000 0.431 86 I N 2.239 122.727 120.570 -0.136 0.000 2.420 86 I HA 0.243 4.411 4.170 -0.004 0.000 0.282 86 I C 0.425 176.469 176.117 -0.121 0.000 1.019 86 I CA -0.379 60.884 61.300 -0.061 0.000 1.130 86 I CB 1.383 39.318 38.000 -0.108 0.000 1.262 86 I HN 0.523 nan 8.210 nan 0.000 0.454 87 N N 3.643 122.293 118.700 -0.084 0.000 2.467 87 N HA 0.037 4.775 4.740 -0.004 0.000 0.184 87 N C -0.439 175.042 175.510 -0.049 0.000 1.106 87 N CA 0.636 53.651 53.050 -0.059 0.000 0.892 87 N CB 0.122 38.591 38.487 -0.030 0.000 0.969 87 N HN 0.504 nan 8.380 nan 0.000 0.454 88 N N 0.180 118.832 118.700 -0.081 0.000 2.747 88 N HA 0.230 4.968 4.740 -0.004 0.000 0.262 88 N C -2.841 172.609 175.510 -0.100 0.000 1.261 88 N CA -0.700 52.317 53.050 -0.055 0.000 0.809 88 N CB 1.857 40.322 38.487 -0.037 0.000 1.450 88 N HN -0.032 nan 8.380 nan 0.000 0.560 89 P HA 0.342 nan 4.420 nan 0.000 0.277 89 P C -0.568 176.594 177.300 -0.231 0.000 1.240 89 P CA -0.394 62.633 63.100 -0.122 0.000 0.798 89 P CB 0.981 32.713 31.700 0.053 0.000 0.979 90 N N 1.498 119.983 118.700 -0.359 0.000 2.371 90 N HA 0.084 4.821 4.740 -0.004 0.000 0.291 90 N C 0.510 175.656 175.510 -0.607 0.000 1.053 90 N CA -0.530 52.276 53.050 -0.407 0.000 0.870 90 N CB 1.846 40.203 38.487 -0.218 0.000 1.503 90 N HN 0.313 nan 8.380 nan 0.000 0.485 91 K N 1.890 121.842 120.400 -0.747 0.000 2.009 91 K HA -0.141 4.177 4.320 -0.004 0.000 0.210 91 K C 1.241 177.722 176.600 -0.198 0.000 1.049 91 K CA 1.920 57.820 56.287 -0.645 0.000 0.929 91 K CB -0.216 32.067 32.500 -0.361 0.000 0.714 91 K HN 0.552 nan 8.250 nan 0.000 0.440 92 T N 0.697 115.155 114.554 -0.160 0.000 2.897 92 T HA -0.142 4.205 4.350 -0.004 0.000 0.271 92 T C 1.469 176.155 174.700 -0.023 0.000 1.084 92 T CA 1.723 63.782 62.100 -0.069 0.000 1.123 92 T CB -0.044 68.781 68.868 -0.072 0.000 0.865 92 T HN 0.607 nan 8.240 nan 0.000 0.496 93 Q N -1.233 118.549 119.800 -0.031 0.000 2.189 93 Q HA 0.209 4.547 4.340 -0.004 0.000 0.223 93 Q C -0.117 175.916 176.000 0.056 0.000 0.828 93 Q CA -0.011 55.804 55.803 0.021 0.000 0.967 93 Q CB 0.612 29.374 28.738 0.040 0.000 1.139 93 Q HN 0.236 nan 8.270 nan 0.000 0.497 94 D N 1.104 121.560 120.400 0.094 0.000 2.599 94 D HA 0.226 4.864 4.640 -0.004 0.000 0.249 94 D C -0.130 176.408 176.300 0.396 0.000 1.313 94 D CA -0.057 54.098 54.000 0.259 0.000 0.815 94 D CB 1.181 42.184 40.800 0.339 0.000 1.077 94 D HN 0.330 nan 8.370 nan 0.000 0.492 95 A N 0.640 123.611 122.820 0.251 0.000 2.929 95 A HA 0.615 4.933 4.320 -0.004 0.000 0.279 95 A C 0.935 178.597 177.584 0.131 0.000 1.418 95 A CA -0.072 52.116 52.037 0.252 0.000 1.035 95 A CB -0.195 18.919 19.000 0.190 0.000 1.047 95 A HN 0.193 nan 8.150 nan 0.000 0.609 96 G N -1.016 107.837 108.800 0.089 0.000 3.086 96 G HA2 0.551 4.509 3.960 -0.004 0.000 0.282 96 G HA3 0.551 4.509 3.960 -0.004 0.000 0.282 96 G C -0.308 174.593 174.900 0.002 0.000 1.343 96 G CA 0.208 45.310 45.100 0.003 0.000 0.895 96 G HN 0.556 nan 8.290 nan 0.000 0.557 97 T N -1.637 112.891 114.554 -0.042 0.000 2.795 97 T HA 0.651 4.999 4.350 -0.004 0.000 0.282 97 T C -1.135 173.529 174.700 -0.060 0.000 0.980 97 T CA -0.414 61.701 62.100 0.025 0.000 1.012 97 T CB 0.845 69.742 68.868 0.049 0.000 0.936 97 T HN 0.272 nan 8.240 nan 0.000 0.457 98 Y N 1.742 122.056 120.300 0.024 0.000 2.419 98 Y HA 0.574 5.122 4.550 -0.004 0.000 0.328 98 Y C 0.691 176.633 175.900 0.069 0.000 1.162 98 Y CA -0.692 57.453 58.100 0.074 0.000 1.174 98 Y CB 1.854 40.365 38.460 0.086 0.000 1.228 98 Y HN 0.697 nan 8.280 nan 0.000 0.473 99 Q N 1.315 121.261 119.800 0.242 0.000 2.315 99 Q HA 0.472 4.810 4.340 -0.004 0.000 0.273 99 Q C -1.779 174.142 176.000 -0.133 0.000 1.053 99 Q CA -0.727 55.083 55.803 0.012 0.000 0.817 99 Q CB 2.260 30.955 28.738 -0.072 0.000 1.326 99 Q HN 0.866 nan 8.270 nan 0.000 0.423 100 c N 6.070 124.381 118.600 -0.482 0.000 2.295 100 c HA 0.750 5.318 4.570 -0.004 0.000 0.331 100 c C -0.321 173.495 174.090 -0.457 0.000 1.280 100 c CA -0.501 55.258 56.329 -0.951 0.000 1.746 100 c CB -0.738 40.984 42.510 -1.312 0.000 2.328 100 c HN 0.718 nan 8.230 nan 0.000 0.521 101 I N 4.355 124.686 120.570 -0.397 0.000 2.436 101 I HA 0.784 4.952 4.170 -0.004 0.000 0.289 101 I C -0.310 175.684 176.117 -0.205 0.000 1.010 101 I CA -0.451 60.738 61.300 -0.185 0.000 1.098 101 I CB 1.567 39.484 38.000 -0.139 0.000 1.266 101 I HN 0.738 nan 8.210 nan 0.000 0.434 102 A N 4.527 127.251 122.820 -0.160 0.000 2.318 102 A HA 0.824 5.142 4.320 -0.004 0.000 0.317 102 A C -0.338 177.146 177.584 -0.166 0.000 1.159 102 A CA -0.482 51.427 52.037 -0.213 0.000 0.799 102 A CB 1.419 20.233 19.000 -0.309 0.000 1.194 102 A HN 0.779 nan 8.150 nan 0.000 0.479 103 T N 2.884 117.376 114.554 -0.103 0.000 2.886 103 T HA 0.590 4.938 4.350 -0.004 0.000 0.292 103 T C -0.259 174.443 174.700 0.003 0.000 1.012 103 T CA -0.669 61.406 62.100 -0.041 0.000 0.982 103 T CB 1.340 70.205 68.868 -0.005 0.000 1.018 103 T HN 0.953 nan 8.240 nan 0.000 0.451 104 N N 0.088 118.797 118.700 0.015 0.000 3.513 104 N HA 0.360 5.098 4.740 -0.004 0.000 0.351 104 N C 0.927 176.447 175.510 0.017 0.000 1.624 104 N CA -0.757 52.319 53.050 0.044 0.000 0.712 104 N CB -0.055 38.487 38.487 0.091 0.000 2.106 104 N HN 0.256 nan 8.380 nan 0.000 0.649 105 S N -0.703 114.984 115.700 -0.021 0.000 2.402 105 S HA 0.040 4.508 4.470 -0.004 0.000 0.229 105 S C 1.089 175.511 174.600 -0.295 0.000 1.021 105 S CA 1.079 59.144 58.200 -0.225 0.000 0.974 105 S CB -0.643 62.297 63.200 -0.434 0.000 0.800 105 S HN 0.484 nan 8.310 nan 0.000 0.484 106 F N 1.698 121.633 119.950 -0.025 0.000 2.797 106 F HA 0.431 4.955 4.527 -0.004 0.000 0.302 106 F C 1.574 177.352 175.800 -0.037 0.000 1.130 106 F CA 0.239 58.224 58.000 -0.024 0.000 1.387 106 F CB -0.173 38.814 39.000 -0.021 0.000 1.107 106 F HN 0.371 nan 8.300 nan 0.000 0.577 107 G N -0.541 108.307 108.800 0.080 0.000 2.278 107 G HA2 0.222 4.180 3.960 -0.004 0.000 0.265 107 G HA3 0.222 4.180 3.960 -0.004 0.000 0.265 107 G C -1.148 173.740 174.900 -0.020 0.000 1.329 107 G CA -0.791 44.314 45.100 0.009 0.000 1.017 107 G HN -0.085 nan 8.290 nan 0.000 0.472 108 T N 0.616 115.138 114.554 -0.053 0.000 2.916 108 T HA 0.658 5.005 4.350 -0.004 0.000 0.298 108 T C -0.194 174.458 174.700 -0.081 0.000 1.031 108 T CA 0.044 62.103 62.100 -0.069 0.000 0.993 108 T CB 1.388 70.224 68.868 -0.054 0.000 1.045 108 T HN 1.300 nan 8.240 nan 0.000 0.454 109 I N 0.255 120.757 120.570 -0.114 0.000 2.545 109 I HA 0.876 5.044 4.170 -0.004 0.000 0.292 109 I C -0.235 175.877 176.117 -0.007 0.000 1.040 109 I CA -1.481 59.771 61.300 -0.080 0.000 1.068 109 I CB 1.855 39.746 38.000 -0.183 0.000 1.251 109 I HN 0.464 nan 8.210 nan 0.000 0.424 110 V N 2.388 122.333 119.914 0.052 0.000 2.532 110 V HA 0.730 4.848 4.120 -0.004 0.000 0.295 110 V C 0.458 176.511 176.094 -0.069 0.000 1.041 110 V CA -0.110 62.189 62.300 -0.002 0.000 0.926 110 V CB 1.248 33.030 31.823 -0.068 0.000 0.992 110 V HN 1.015 nan 8.190 nan 0.000 0.457 111 S N 4.842 120.379 115.700 -0.272 0.000 2.669 111 S HA 0.542 5.009 4.470 -0.004 0.000 0.270 111 S C 0.337 174.396 174.600 -0.902 0.000 1.225 111 S CA -0.729 57.061 58.200 -0.685 0.000 0.991 111 S CB 0.781 63.373 63.200 -1.013 0.000 0.987 111 S HN 1.268 nan 8.310 nan 0.000 0.552 112 R N 0.546 120.547 120.500 -0.832 0.000 2.756 112 R HA 0.189 4.527 4.340 -0.004 0.000 0.264 112 R C -0.558 175.502 176.300 -0.399 0.000 1.026 112 R CA -0.151 55.554 56.100 -0.658 0.000 1.121 112 R CB -0.103 30.090 30.300 -0.179 0.000 0.999 112 R HN 0.697 nan 8.270 nan 0.000 0.449 113 E N 0.370 120.457 120.200 -0.188 0.000 2.338 113 E HA 0.294 4.642 4.350 -0.004 0.000 0.272 113 E C -0.775 175.738 176.600 -0.145 0.000 1.029 113 E CA -0.355 55.991 56.400 -0.090 0.000 0.872 113 E CB 1.457 31.178 29.700 0.035 0.000 1.015 113 E HN 0.667 nan 8.360 nan 0.000 0.417 114 A N 3.435 126.192 122.820 -0.104 0.000 2.311 114 A HA 0.314 4.632 4.320 -0.004 0.000 0.306 114 A C -0.563 177.057 177.584 0.060 0.000 1.189 114 A CA -0.796 51.122 52.037 -0.198 0.000 0.791 114 A CB 0.811 19.717 19.000 -0.158 0.000 1.172 114 A HN 0.417 nan 8.150 nan 0.000 0.481 115 K N 2.100 122.645 120.400 0.242 0.000 2.322 115 K HA 0.433 4.751 4.320 -0.004 0.000 0.283 115 K C -0.975 175.710 176.600 0.141 0.000 1.042 115 K CA -0.151 56.279 56.287 0.238 0.000 0.958 115 K CB 0.599 33.252 32.500 0.255 0.000 0.984 115 K HN 0.572 nan 8.250 nan 0.000 0.473 116 L N 5.032 126.316 121.223 0.101 0.000 2.295 116 L HA 0.359 4.697 4.340 -0.004 0.000 0.281 116 L C -1.153 175.625 176.870 -0.153 0.000 1.018 116 L CA 0.283 55.092 54.840 -0.052 0.000 0.841 116 L CB 0.948 43.010 42.059 0.005 0.000 1.218 116 L HN 0.760 nan 8.230 nan 0.000 0.424 117 Q N 4.010 123.671 119.800 -0.232 0.000 2.351 117 Q HA 0.569 4.906 4.340 -0.004 0.000 0.273 117 Q C -1.493 174.297 176.000 -0.351 0.000 1.077 117 Q CA -0.643 55.062 55.803 -0.162 0.000 0.843 117 Q CB 2.432 31.157 28.738 -0.022 0.000 1.367 117 Q HN 0.505 nan 8.270 nan 0.000 0.449 118 F N 0.340 120.375 119.950 0.141 0.000 2.495 118 F HA 0.650 5.175 4.527 -0.003 0.000 0.327 118 F C -0.043 175.871 175.800 0.189 0.000 1.103 118 F CA -0.906 57.196 58.000 0.170 0.000 0.949 118 F CB 1.758 40.854 39.000 0.160 0.000 1.142 118 F HN 0.557 nan 8.300 nan 0.000 0.457 119 A N 3.188 126.179 122.820 0.284 0.000 2.312 119 A HA 0.862 5.180 4.320 -0.004 0.000 0.328 119 A C -1.565 176.140 177.584 0.201 0.000 1.158 119 A CA -0.465 51.654 52.037 0.138 0.000 0.821 119 A CB 0.622 19.623 19.000 0.002 0.000 1.170 119 A HN 0.862 nan 8.150 nan 0.000 0.490 120 Y N -1.020 119.272 120.300 -0.014 0.000 2.702 120 Y HA 0.666 5.215 4.550 -0.003 0.000 0.336 120 Y C -1.789 174.099 175.900 -0.020 0.000 1.203 120 Y CA -1.473 56.592 58.100 -0.059 0.000 1.072 120 Y CB 1.182 39.618 38.460 -0.040 0.000 1.327 120 Y HN 0.805 nan 8.280 nan 0.000 0.456 121 L N 2.067 123.302 121.223 0.019 0.000 2.541 121 L HA 0.537 4.875 4.340 -0.004 0.000 0.266 121 L C -1.220 175.691 176.870 0.068 0.000 0.966 121 L CA -0.313 54.515 54.840 -0.020 0.000 0.871 121 L CB 1.944 43.955 42.059 -0.079 0.000 1.232 121 L HN 0.826 nan 8.230 nan 0.000 0.408 122 E N 3.036 123.294 120.200 0.098 0.000 2.374 122 E HA 0.264 4.612 4.350 -0.004 0.000 0.260 122 E C -0.405 176.197 176.600 0.003 0.000 1.101 122 E CA -0.585 55.858 56.400 0.072 0.000 0.907 122 E CB 0.665 30.415 29.700 0.083 0.000 1.014 122 E HN 0.565 nan 8.360 nan 0.000 0.427 123 N N 1.199 119.920 118.700 0.035 0.000 2.453 123 N HA 0.045 4.782 4.740 -0.004 0.000 0.253 123 N C -0.334 175.201 175.510 0.042 0.000 1.252 123 N CA 0.218 53.312 53.050 0.074 0.000 0.917 123 N CB 0.276 38.818 38.487 0.092 0.000 1.117 123 N HN 0.226 nan 8.380 nan 0.000 0.442 124 F N 0.877 120.833 119.950 0.009 0.000 2.589 124 F HA -0.028 4.496 4.527 -0.004 0.000 0.352 124 F C 1.703 177.511 175.800 0.014 0.000 1.168 124 F CA 0.580 58.586 58.000 0.010 0.000 1.353 124 F CB 0.433 39.431 39.000 -0.004 0.000 1.116 124 F HN 0.269 nan 8.300 nan 0.000 0.608 125 K N 1.097 121.606 120.400 0.182 0.000 2.832 125 K HA 0.264 4.582 4.320 -0.004 0.000 0.211 125 K C -0.514 176.149 176.600 0.106 0.000 1.112 125 K CA 0.026 56.379 56.287 0.110 0.000 1.108 125 K CB 0.647 33.185 32.500 0.063 0.000 0.899 125 K HN 0.603 nan 8.250 nan 0.000 0.464 126 T N -1.030 113.601 114.554 0.129 0.000 2.977 126 T HA 0.233 4.581 4.350 -0.004 0.000 0.345 126 T C -0.402 174.332 174.700 0.056 0.000 1.562 126 T CA -0.598 61.552 62.100 0.083 0.000 1.090 126 T CB 1.404 70.322 68.868 0.084 0.000 1.383 126 T HN 0.139 nan 8.240 nan 0.000 0.484 127 R N 0.627 121.142 120.500 0.025 0.000 2.404 127 R HA 0.259 4.597 4.340 -0.004 0.000 0.237 127 R C 0.453 176.745 176.300 -0.013 0.000 0.907 127 R CA 0.247 56.344 56.100 -0.005 0.000 1.063 127 R CB 0.726 31.024 30.300 -0.003 0.000 1.134 127 R HN 0.757 nan 8.270 nan 0.000 0.529 128 T N -2.440 112.116 114.554 0.004 0.000 2.838 128 T HA 0.573 4.920 4.350 -0.004 0.000 0.292 128 T C -0.907 173.806 174.700 0.022 0.000 1.113 128 T CA -0.889 61.216 62.100 0.008 0.000 1.008 128 T CB 2.758 71.633 68.868 0.011 0.000 1.259 128 T HN 0.071 nan 8.240 nan 0.000 0.520 129 R N 0.243 120.761 120.500 0.030 0.000 2.604 129 R HA 0.561 4.899 4.340 -0.004 0.000 0.270 129 R C -0.967 175.360 176.300 0.045 0.000 1.052 129 R CA -0.519 55.606 56.100 0.042 0.000 0.902 129 R CB 2.028 32.358 30.300 0.051 0.000 1.233 129 R HN 0.836 nan 8.270 nan 0.000 0.455 130 S N 1.587 117.313 115.700 0.043 0.000 2.558 130 S HA -0.016 4.452 4.470 -0.004 0.000 0.287 130 S C 0.290 174.918 174.600 0.047 0.000 1.321 130 S CA 0.331 58.555 58.200 0.039 0.000 1.048 130 S CB 0.730 63.951 63.200 0.034 0.000 0.844 130 S HN 0.611 nan 8.310 nan 0.000 0.512 131 T N 0.021 114.602 114.554 0.045 0.000 2.913 131 T HA 0.433 4.781 4.350 -0.004 0.000 0.297 131 T C -0.057 174.669 174.700 0.043 0.000 1.029 131 T CA -0.758 61.374 62.100 0.054 0.000 1.104 131 T CB 0.852 69.751 68.868 0.052 0.000 0.964 131 T HN 0.552 nan 8.240 nan 0.000 0.532 132 V N 2.293 122.234 119.914 0.045 0.000 2.547 132 V HA 0.775 4.893 4.120 -0.004 0.000 0.299 132 V C -0.247 175.863 176.094 0.027 0.000 1.040 132 V CA -0.463 61.851 62.300 0.024 0.000 0.913 132 V CB 1.704 33.528 31.823 0.001 0.000 0.992 132 V HN 1.140 nan 8.190 nan 0.000 0.449 133 S N 5.031 120.741 115.700 0.017 0.000 2.498 133 S HA 0.803 5.271 4.470 -0.004 0.000 0.317 133 S C -0.945 173.661 174.600 0.009 0.000 1.090 133 S CA -0.472 57.740 58.200 0.020 0.000 1.089 133 S CB 1.035 64.247 63.200 0.020 0.000 0.997 133 S HN 1.091 nan 8.310 nan 0.000 0.470 134 V N 4.894 124.814 119.914 0.011 0.000 2.914 134 V HA 0.602 4.720 4.120 -0.004 0.000 0.314 134 V C 0.044 176.144 176.094 0.010 0.000 1.084 134 V CA -1.214 61.087 62.300 0.002 0.000 0.963 134 V CB 1.853 33.672 31.823 -0.006 0.000 1.025 134 V HN 0.829 nan 8.190 nan 0.000 0.432 135 R N 1.813 122.316 120.500 0.005 0.000 2.340 135 R HA 0.358 4.696 4.340 -0.004 0.000 0.300 135 R C 0.359 176.672 176.300 0.021 0.000 1.069 135 R CA -0.572 55.535 56.100 0.011 0.000 0.984 135 R CB 0.933 31.236 30.300 0.004 0.000 1.003 135 R HN 0.723 nan 8.270 nan 0.000 0.459 136 R N 1.300 121.815 120.500 0.026 0.000 2.570 136 R HA 0.001 4.339 4.340 -0.004 0.000 0.277 136 R C 0.578 176.902 176.300 0.041 0.000 1.039 136 R CA 1.384 57.504 56.100 0.032 0.000 1.065 136 R CB 0.260 30.579 30.300 0.032 0.000 0.964 136 R HN 0.870 nan 8.270 nan 0.000 0.428 137 G N 2.041 110.871 108.800 0.050 0.000 2.234 137 G HA2 -0.304 3.654 3.960 -0.004 0.000 0.235 137 G HA3 -0.304 3.654 3.960 -0.004 0.000 0.235 137 G C -0.039 174.936 174.900 0.125 0.000 0.997 137 G CA 0.380 45.525 45.100 0.074 0.000 0.623 137 G HN 0.689 nan 8.290 nan 0.000 0.514 138 Q N 1.289 121.145 119.800 0.092 0.000 2.306 138 Q HA 0.603 4.941 4.340 -0.004 0.000 0.241 138 Q C 0.847 176.917 176.000 0.116 0.000 0.948 138 Q CA 0.526 56.389 55.803 0.100 0.000 0.886 138 Q CB 0.932 29.682 28.738 0.020 0.000 1.227 138 Q HN 0.739 nan 8.270 nan 0.000 0.457 139 G N 2.581 111.482 108.800 0.169 0.000 2.476 139 G HA2 0.549 4.507 3.960 -0.004 0.000 0.269 139 G HA3 0.549 4.507 3.960 -0.004 0.000 0.269 139 G C -0.711 174.228 174.900 0.065 0.000 1.195 139 G CA -0.335 44.851 45.100 0.143 0.000 0.843 139 G HN 0.776 nan 8.290 nan 0.000 0.545 140 M N 0.148 119.772 119.600 0.039 0.000 2.578 140 M HA 0.714 5.191 4.480 -0.004 0.000 0.276 140 M C -1.815 174.431 176.300 -0.090 0.000 1.245 140 M CA -0.989 54.291 55.300 -0.032 0.000 0.871 140 M CB 2.411 34.960 32.600 -0.085 0.000 1.722 140 M HN 0.250 nan 8.290 nan 0.000 0.473 141 V N 2.718 122.536 119.914 -0.161 0.000 2.444 141 V HA 0.509 4.627 4.120 -0.004 0.000 0.294 141 V C -0.765 175.128 176.094 -0.335 0.000 1.022 141 V CA -0.548 61.550 62.300 -0.338 0.000 0.850 141 V CB 1.583 33.240 31.823 -0.276 0.000 0.992 141 V HN 0.785 nan 8.190 nan 0.000 0.426 142 L N 5.861 126.801 121.223 -0.471 0.000 2.262 142 L HA 0.509 4.847 4.340 -0.004 0.000 0.288 142 L C -0.364 176.395 176.870 -0.184 0.000 1.035 142 L CA -0.244 54.381 54.840 -0.358 0.000 0.820 142 L CB 1.123 42.817 42.059 -0.608 0.000 1.204 142 L HN 0.449 nan 8.230 nan 0.000 0.424 143 L N 2.607 123.830 121.223 -0.001 0.000 2.331 143 L HA 0.153 4.491 4.340 -0.004 0.000 0.278 143 L C 1.149 178.186 176.870 0.277 0.000 1.106 143 L CA -0.285 54.609 54.840 0.091 0.000 0.824 143 L CB 1.487 43.581 42.059 0.059 0.000 1.142 143 L HN 0.813 nan 8.230 nan 0.000 0.443 144 c N 2.612 121.394 118.600 0.303 0.000 2.548 144 c HA 0.051 4.618 4.570 -0.004 0.000 0.284 144 c C 1.551 175.805 174.090 0.272 0.000 1.252 144 c CA 1.104 57.597 56.329 0.273 0.000 1.725 144 c CB -1.014 41.613 42.510 0.194 0.000 2.098 144 c HN 1.124 nan 8.230 nan 0.000 0.471 145 G N 1.587 110.512 108.800 0.208 0.000 2.470 145 G HA2 -0.129 3.828 3.960 -0.004 0.000 0.286 145 G HA3 -0.129 3.828 3.960 -0.004 0.000 0.286 145 G C -2.199 172.771 174.900 0.118 0.000 1.115 145 G CA -0.053 45.151 45.100 0.174 0.000 1.122 145 G HN 0.541 nan 8.290 nan 0.000 0.522 146 P HA 0.248 nan 4.420 nan 0.000 0.265 146 P C -1.885 175.280 177.300 -0.225 0.000 1.187 146 P CA -0.619 62.431 63.100 -0.083 0.000 0.766 146 P CB 0.207 31.913 31.700 0.011 0.000 0.820 147 P HA 0.232 nan 4.420 nan 0.000 0.273 147 P C -2.431 174.858 177.300 -0.018 0.000 1.250 147 P CA -1.434 61.481 63.100 -0.307 0.000 0.793 147 P CB -1.008 30.440 31.700 -0.420 0.000 1.011 148 P HA 0.031 nan 4.420 nan 0.000 0.265 148 P C -0.510 176.802 177.300 0.019 0.000 1.193 148 P CA 0.968 64.090 63.100 0.038 0.000 0.765 148 P CB 0.064 31.816 31.700 0.088 0.000 0.823 149 H N -0.539 118.358 119.070 -0.289 0.000 2.948 149 H HA 0.707 5.261 4.556 -0.004 0.000 0.315 149 H C -1.737 173.118 175.328 -0.789 0.000 1.360 149 H CA -0.998 54.630 56.048 -0.700 0.000 1.125 149 H CB 1.079 30.613 29.762 -0.380 0.000 1.844 149 H HN 0.320 nan 8.280 nan 0.000 0.529 150 S N -0.044 115.181 115.700 -0.790 0.000 2.546 150 S HA 0.642 5.110 4.470 -0.004 0.000 0.272 150 S C -0.350 174.166 174.600 -0.140 0.000 1.140 150 S CA 0.571 58.548 58.200 -0.371 0.000 0.920 150 S CB 1.101 64.166 63.200 -0.224 0.000 1.083 150 S HN 1.723 nan 8.310 nan 0.000 0.476 151 G N 2.779 111.558 108.800 -0.034 0.000 2.555 151 G HA2 0.009 3.967 3.960 -0.004 0.000 0.686 151 G HA3 0.009 3.967 3.960 -0.004 0.000 0.686 151 G C -0.947 173.959 174.900 0.011 0.000 1.275 151 G CA -0.451 44.638 45.100 -0.018 0.000 0.871 151 G HN 0.902 nan 8.290 nan 0.000 0.603 152 E N -0.629 119.560 120.200 -0.019 0.000 2.354 152 E HA 0.521 4.869 4.350 -0.004 0.000 0.269 152 E C 0.362 176.904 176.600 -0.096 0.000 1.036 152 E CA -0.501 55.883 56.400 -0.026 0.000 0.876 152 E CB 0.408 30.096 29.700 -0.021 0.000 1.009 152 E HN 0.482 nan 8.360 nan 0.000 0.416 153 L N 2.421 123.560 121.223 -0.141 0.000 2.334 153 L HA 0.450 4.788 4.340 -0.004 0.000 0.272 153 L C 0.066 176.741 176.870 -0.325 0.000 1.020 153 L CA -0.812 53.829 54.840 -0.332 0.000 0.812 153 L CB 1.898 43.605 42.059 -0.587 0.000 1.264 153 L HN 0.423 nan 8.230 nan 0.000 0.439 154 S N 0.309 115.737 115.700 -0.453 0.000 2.536 154 S HA 0.727 5.195 4.470 -0.004 0.000 0.298 154 S C -1.440 172.871 174.600 -0.481 0.000 1.083 154 S CA -0.337 57.690 58.200 -0.288 0.000 0.995 154 S CB 0.915 64.020 63.200 -0.159 0.000 1.058 154 S HN 0.335 nan 8.310 nan 0.000 0.488 155 Y N 0.948 121.217 120.300 -0.051 0.000 2.477 155 Y HA 0.766 5.314 4.550 -0.004 0.000 0.347 155 Y C 0.216 176.098 175.900 -0.030 0.000 0.981 155 Y CA -0.717 57.350 58.100 -0.055 0.000 1.033 155 Y CB 2.180 40.632 38.460 -0.013 0.000 1.245 155 Y HN 0.849 nan 8.280 nan 0.000 0.455 156 A N 1.346 124.220 122.820 0.091 0.000 2.587 156 A HA 0.811 5.129 4.320 -0.004 0.000 0.293 156 A C -2.316 175.291 177.584 0.039 0.000 1.087 156 A CA -0.818 51.288 52.037 0.115 0.000 0.692 156 A CB 1.037 20.074 19.000 0.062 0.000 1.291 156 A HN 0.728 nan 8.150 nan 0.000 0.407 157 W N 0.079 121.416 121.300 0.062 0.000 2.706 157 W HA 0.735 5.393 4.660 -0.003 0.000 0.346 157 W C -0.357 176.223 176.519 0.102 0.000 1.071 157 W CA -0.357 57.042 57.345 0.091 0.000 1.206 157 W CB 1.571 31.104 29.460 0.122 0.000 1.413 157 W HN 0.490 nan 8.180 nan 0.000 0.542 158 I N 2.706 123.477 120.570 0.334 0.000 2.441 158 I HA 0.346 4.513 4.170 -0.004 0.000 0.295 158 I C -1.109 175.173 176.117 0.276 0.000 0.994 158 I CA -1.010 60.424 61.300 0.224 0.000 1.144 158 I CB 1.236 39.277 38.000 0.069 0.000 1.314 158 I HN 0.147 nan 8.210 nan 0.000 0.445 159 F N 6.614 126.578 119.950 0.022 0.000 2.477 159 F HA 0.433 4.957 4.527 -0.004 0.000 0.335 159 F C 0.256 176.002 175.800 -0.090 0.000 1.130 159 F CA -0.867 57.028 58.000 -0.175 0.000 0.948 159 F CB 0.708 39.564 39.000 -0.240 0.000 1.154 159 F HN 0.482 nan 8.300 nan 0.000 0.439 160 N N 5.614 123.874 118.700 -0.733 0.000 2.686 160 N HA -0.234 4.504 4.740 -0.004 0.000 0.261 160 N C 0.079 175.435 175.510 -0.256 0.000 1.001 160 N CA 1.510 54.217 53.050 -0.572 0.000 0.764 160 N CB -0.618 37.363 38.487 -0.844 0.000 0.898 160 N HN 0.822 nan 8.380 nan 0.000 0.544 161 E N -4.204 115.855 120.200 -0.236 0.000 4.071 161 E HA -0.271 4.077 4.350 -0.004 0.000 0.355 161 E C -0.565 175.710 176.600 -0.541 0.000 0.653 161 E CA 1.394 57.580 56.400 -0.358 0.000 1.298 161 E CB -1.411 28.029 29.700 -0.433 0.000 1.712 161 E HN 0.702 nan 8.360 nan 0.000 0.416 162 Y N -0.355 119.917 120.300 -0.047 0.000 2.536 162 Y HA 0.443 4.991 4.550 -0.004 0.000 0.347 162 Y C -2.096 173.851 175.900 0.077 0.000 1.000 162 Y CA -2.501 55.607 58.100 0.013 0.000 1.051 162 Y CB 1.225 39.694 38.460 0.015 0.000 1.259 162 Y HN -0.290 nan 8.280 nan 0.000 0.468 163 P HA -0.079 nan 4.420 nan 0.000 0.261 163 P C -0.370 177.093 177.300 0.271 0.000 1.173 163 P CA 0.398 63.630 63.100 0.219 0.000 0.760 163 P CB 0.545 32.355 31.700 0.183 0.000 0.783 164 S N 3.441 119.310 115.700 0.282 0.000 2.531 164 S HA 0.129 4.597 4.470 -0.004 0.000 0.279 164 S C -0.599 174.142 174.600 0.235 0.000 1.305 164 S CA -0.360 58.017 58.200 0.294 0.000 1.058 164 S CB -0.307 63.081 63.200 0.314 0.000 0.899 164 S HN 0.272 nan 8.310 nan 0.000 0.493 165 Y N 4.269 124.636 120.300 0.111 0.000 2.359 165 Y HA 0.295 4.843 4.550 -0.004 0.000 0.330 165 Y C 0.408 176.338 175.900 0.051 0.000 1.143 165 Y CA 0.097 58.243 58.100 0.076 0.000 1.318 165 Y CB 0.584 39.084 38.460 0.066 0.000 1.234 165 Y HN 0.632 nan 8.280 nan 0.000 0.522 166 Q N 5.073 124.533 119.800 -0.565 0.000 2.282 166 Q HA 0.388 4.726 4.340 -0.004 0.000 0.260 166 Q C -1.144 174.611 176.000 -0.409 0.000 0.964 166 Q CA -0.635 54.955 55.803 -0.355 0.000 0.880 166 Q CB 1.641 30.228 28.738 -0.252 0.000 1.286 166 Q HN 0.827 nan 8.270 nan 0.000 0.445 167 D N -0.088 120.254 120.400 -0.096 0.000 3.010 167 D HA -0.023 4.615 4.640 -0.004 0.000 0.353 167 D C 0.290 176.683 176.300 0.155 0.000 1.415 167 D CA -0.618 53.403 54.000 0.035 0.000 0.864 167 D CB -0.226 40.663 40.800 0.149 0.000 1.445 167 D HN 0.342 nan 8.370 nan 0.000 0.516 168 N N -0.424 118.381 118.700 0.175 0.000 2.139 168 N HA -0.281 4.456 4.740 -0.004 0.000 0.199 168 N C 1.407 177.086 175.510 0.282 0.000 1.003 168 N CA 2.535 55.704 53.050 0.198 0.000 0.892 168 N CB -0.052 38.513 38.487 0.130 0.000 1.039 168 N HN 0.466 nan 8.380 nan 0.000 0.461 169 R N -1.274 119.373 120.500 0.245 0.000 2.279 169 R HA 0.233 4.570 4.340 -0.004 0.000 0.195 169 R C -0.408 176.065 176.300 0.288 0.000 0.905 169 R CA -0.002 56.251 56.100 0.253 0.000 1.044 169 R CB 0.453 30.840 30.300 0.144 0.000 1.056 169 R HN 0.018 nan 8.270 nan 0.000 0.535 170 R N 0.113 120.712 120.500 0.164 0.000 2.409 170 R HA 0.280 4.618 4.340 -0.004 0.000 0.313 170 R C -1.694 174.543 176.300 -0.104 0.000 0.953 170 R CA -0.428 55.681 56.100 0.015 0.000 0.849 170 R CB 1.601 31.894 30.300 -0.012 0.000 1.171 170 R HN -0.034 nan 8.270 nan 0.000 0.458 171 F N 2.857 122.499 119.950 -0.513 0.000 2.518 171 F HA 0.557 5.081 4.527 -0.004 0.000 0.323 171 F C -1.074 174.552 175.800 -0.289 0.000 1.129 171 F CA -1.010 56.633 58.000 -0.594 0.000 0.920 171 F CB 1.463 39.592 39.000 -1.453 0.000 1.160 171 F HN 0.189 nan 8.300 nan 0.000 0.440 172 V N 5.295 124.730 119.914 -0.799 0.000 2.347 172 V HA 0.298 4.416 4.120 -0.004 0.000 0.280 172 V C 0.058 175.688 176.094 -0.773 0.000 1.021 172 V CA -0.647 61.346 62.300 -0.512 0.000 0.847 172 V CB 1.178 32.906 31.823 -0.158 0.000 0.990 172 V HN 0.834 nan 8.190 nan 0.000 0.444 173 S N 3.742 119.232 115.700 -0.351 0.000 2.528 173 S HA 0.156 4.624 4.470 -0.004 0.000 0.277 173 S C 0.907 175.433 174.600 -0.123 0.000 1.297 173 S CA -0.426 57.687 58.200 -0.147 0.000 1.052 173 S CB 0.921 64.243 63.200 0.202 0.000 0.917 173 S HN 0.714 nan 8.310 nan 0.000 0.492 174 Q N 2.604 122.390 119.800 -0.024 0.000 2.408 174 Q HA 0.078 4.415 4.340 -0.004 0.000 0.205 174 Q C 1.361 177.442 176.000 0.136 0.000 0.919 174 Q CA 0.527 56.391 55.803 0.102 0.000 0.932 174 Q CB 0.127 28.923 28.738 0.096 0.000 1.058 174 Q HN 0.732 nan 8.270 nan 0.000 0.517 175 E N 0.083 120.331 120.200 0.081 0.000 2.051 175 E HA -0.066 4.282 4.350 -0.004 0.000 0.189 175 E C 1.821 178.439 176.600 0.030 0.000 0.979 175 E CA 1.878 58.333 56.400 0.092 0.000 0.803 175 E CB -0.028 29.736 29.700 0.106 0.000 0.761 175 E HN 0.444 nan 8.360 nan 0.000 0.451 176 T N -3.887 110.617 114.554 -0.083 0.000 2.990 176 T HA 0.357 4.705 4.350 -0.004 0.000 0.249 176 T C 1.586 175.956 174.700 -0.551 0.000 1.039 176 T CA 0.801 62.811 62.100 -0.150 0.000 1.036 176 T CB 0.757 69.637 68.868 0.021 0.000 0.994 176 T HN 0.273 nan 8.240 nan 0.000 0.489 177 G N 1.947 110.213 108.800 -0.889 0.000 2.199 177 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.254 177 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.254 177 G C -0.047 174.808 174.900 -0.075 0.000 0.982 177 G CA -0.105 44.308 45.100 -1.145 0.000 0.632 177 G HN 0.628 nan 8.290 nan 0.000 0.529 178 N N 0.107 118.797 118.700 -0.017 0.000 2.441 178 N HA 0.404 5.142 4.740 -0.004 0.000 0.251 178 N C 0.003 175.419 175.510 -0.156 0.000 1.242 178 N CA -0.003 53.035 53.050 -0.020 0.000 0.898 178 N CB 1.246 39.641 38.487 -0.154 0.000 1.100 178 N HN 0.478 nan 8.380 nan 0.000 0.443 179 L N 2.820 123.701 121.223 -0.570 0.000 2.296 179 L HA 0.407 4.745 4.340 -0.004 0.000 0.286 179 L C -1.493 174.947 176.870 -0.716 0.000 1.023 179 L CA -0.534 53.836 54.840 -0.784 0.000 0.812 179 L CB 0.339 41.461 42.059 -1.562 0.000 1.223 179 L HN 0.347 nan 8.230 nan 0.000 0.421 180 Y N 5.577 125.716 120.300 -0.269 0.000 2.341 180 Y HA 0.573 5.121 4.550 -0.004 0.000 0.337 180 Y C -0.134 175.724 175.900 -0.070 0.000 1.014 180 Y CA -0.542 57.500 58.100 -0.096 0.000 1.111 180 Y CB 1.428 39.924 38.460 0.061 0.000 1.194 180 Y HN 0.414 nan 8.280 nan 0.000 0.462 181 I N 3.029 123.656 120.570 0.095 0.000 2.390 181 I HA 0.312 4.480 4.170 -0.004 0.000 0.283 181 I C 0.870 177.111 176.117 0.207 0.000 1.016 181 I CA -0.467 60.893 61.300 0.100 0.000 1.151 181 I CB 1.717 39.682 38.000 -0.059 0.000 1.293 181 I HN 0.884 nan 8.210 nan 0.000 0.458 182 A N 5.839 128.844 122.820 0.309 0.000 1.940 182 A HA -0.137 4.181 4.320 -0.004 0.000 0.219 182 A C 1.119 178.749 177.584 0.077 0.000 1.176 182 A CA 1.515 53.643 52.037 0.153 0.000 0.631 182 A CB 0.009 19.034 19.000 0.041 0.000 0.814 182 A HN 0.702 nan 8.150 nan 0.000 0.446 183 K N -0.464 119.981 120.400 0.075 0.000 2.651 183 K HA 0.428 4.746 4.320 -0.004 0.000 0.259 183 K C -1.606 175.019 176.600 0.042 0.000 1.017 183 K CA -0.515 55.804 56.287 0.053 0.000 0.897 183 K CB 1.623 34.133 32.500 0.018 0.000 1.262 183 K HN -0.032 nan 8.250 nan 0.000 0.460 184 V N 4.020 123.956 119.914 0.037 0.000 2.637 184 V HA 0.132 4.250 4.120 -0.004 0.000 0.296 184 V C 0.286 176.397 176.094 0.028 0.000 1.046 184 V CA 0.283 62.594 62.300 0.019 0.000 1.066 184 V CB 0.918 32.747 31.823 0.010 0.000 0.968 184 V HN 0.758 nan 8.190 nan 0.000 0.483 185 E N 3.166 123.381 120.200 0.026 0.000 2.339 185 E HA 0.353 4.701 4.350 -0.004 0.000 0.262 185 E C 0.062 176.686 176.600 0.041 0.000 0.934 185 E CA -0.984 55.435 56.400 0.032 0.000 0.802 185 E CB 1.320 31.037 29.700 0.029 0.000 1.275 185 E HN 0.574 nan 8.360 nan 0.000 0.427 186 K N -0.282 120.144 120.400 0.043 0.000 2.360 186 K HA -0.123 4.195 4.320 -0.004 0.000 0.201 186 K C 1.476 178.119 176.600 0.072 0.000 1.046 186 K CA 1.462 57.781 56.287 0.053 0.000 0.945 186 K CB -0.648 31.879 32.500 0.044 0.000 0.750 186 K HN 0.324 nan 8.250 nan 0.000 0.464 187 S N 0.292 116.033 115.700 0.069 0.000 2.607 187 S HA 0.003 4.470 4.470 -0.004 0.000 0.224 187 S C 0.517 175.196 174.600 0.133 0.000 0.969 187 S CA 0.309 58.567 58.200 0.097 0.000 0.927 187 S CB -0.147 63.096 63.200 0.071 0.000 0.772 187 S HN 0.200 nan 8.310 nan 0.000 0.533 188 D N 1.387 121.845 120.400 0.097 0.000 2.342 188 D HA 0.227 4.864 4.640 -0.004 0.000 0.221 188 D C -0.249 176.213 176.300 0.270 0.000 1.101 188 D CA 0.029 54.059 54.000 0.049 0.000 0.837 188 D CB 0.563 41.367 40.800 0.007 0.000 0.938 188 D HN 0.242 nan 8.370 nan 0.000 0.508 189 V N 0.549 120.658 119.914 0.325 0.000 2.461 189 V HA 0.634 4.752 4.120 -0.004 0.000 0.275 189 V C 1.037 177.345 176.094 0.357 0.000 1.047 189 V CA 0.394 62.878 62.300 0.307 0.000 0.955 189 V CB 1.063 32.991 31.823 0.174 0.000 0.988 189 V HN 0.380 nan 8.190 nan 0.000 0.471 190 G N 5.232 114.233 108.800 0.336 0.000 2.491 190 G HA2 0.042 4.000 3.960 -0.004 0.000 0.183 190 G HA3 0.042 4.000 3.960 -0.004 0.000 0.183 190 G C -1.278 173.714 174.900 0.152 0.000 1.221 190 G CA -0.705 44.467 45.100 0.120 0.000 0.996 190 G HN 0.484 nan 8.290 nan 0.000 0.474 191 N N 0.105 118.775 118.700 -0.049 0.000 2.342 191 N HA 0.584 5.322 4.740 -0.004 0.000 0.293 191 N C -1.805 173.726 175.510 0.035 0.000 1.026 191 N CA -0.182 52.901 53.050 0.056 0.000 0.857 191 N CB 2.102 40.586 38.487 -0.006 0.000 1.256 191 N HN 0.367 nan 8.380 nan 0.000 0.484 192 Y N 0.336 120.802 120.300 0.277 0.000 2.341 192 Y HA 0.319 4.866 4.550 -0.004 0.000 0.338 192 Y C 0.327 176.450 175.900 0.372 0.000 0.965 192 Y CA -0.467 57.875 58.100 0.402 0.000 1.108 192 Y CB 1.896 40.581 38.460 0.374 0.000 1.180 192 Y HN 0.233 nan 8.280 nan 0.000 0.458 193 T N 2.715 117.510 114.554 0.402 0.000 2.809 193 T HA 0.201 4.548 4.350 -0.004 0.000 0.284 193 T C -0.813 173.666 174.700 -0.369 0.000 0.992 193 T CA -0.536 61.572 62.100 0.013 0.000 0.957 193 T CB 0.784 69.611 68.868 -0.069 0.000 0.942 193 T HN 0.762 nan 8.240 nan 0.000 0.439 194 c N 4.384 122.397 118.600 -0.979 0.000 2.576 194 c HA 0.585 5.153 4.570 -0.004 0.000 0.401 194 c C 0.692 174.421 174.090 -0.602 0.000 1.314 194 c CA -0.386 55.141 56.329 -1.336 0.000 1.855 194 c CB -1.038 40.675 42.510 -1.327 0.000 2.537 194 c HN 0.776 nan 8.230 nan 0.000 0.578 195 V N 9.170 128.830 119.914 -0.424 0.000 2.311 195 V HA 0.553 4.671 4.120 -0.004 0.000 0.275 195 V C -0.286 175.711 176.094 -0.162 0.000 1.022 195 V CA -0.130 62.041 62.300 -0.216 0.000 0.830 195 V CB 1.147 32.881 31.823 -0.147 0.000 1.012 195 V HN 0.746 nan 8.190 nan 0.000 0.452 196 V N 5.801 125.651 119.914 -0.106 0.000 2.509 196 V HA 0.529 4.646 4.120 -0.004 0.000 0.284 196 V C 0.552 176.513 176.094 -0.222 0.000 1.047 196 V CA -0.101 62.068 62.300 -0.218 0.000 0.952 196 V CB 1.583 33.327 31.823 -0.131 0.000 0.988 196 V HN 0.949 nan 8.190 nan 0.000 0.469 197 T N 3.997 118.354 114.554 -0.329 0.000 2.841 197 T HA 0.268 4.616 4.350 -0.004 0.000 0.285 197 T C -0.223 174.332 174.700 -0.243 0.000 0.991 197 T CA -0.510 61.460 62.100 -0.217 0.000 0.966 197 T CB 1.011 69.781 68.868 -0.164 0.000 0.962 197 T HN 0.667 nan 8.240 nan 0.000 0.438 198 N N 2.231 120.837 118.700 -0.156 0.000 2.401 198 N HA 0.039 4.776 4.740 -0.004 0.000 0.255 198 N C 1.443 176.896 175.510 -0.096 0.000 1.110 198 N CA 0.005 52.971 53.050 -0.141 0.000 0.949 198 N CB 1.406 39.828 38.487 -0.109 0.000 1.110 198 N HN 0.757 nan 8.380 nan 0.000 0.490 199 T N -0.162 114.330 114.554 -0.103 0.000 2.995 199 T HA -0.112 4.236 4.350 -0.004 0.000 0.269 199 T C 1.676 176.343 174.700 -0.054 0.000 1.091 199 T CA 1.064 63.120 62.100 -0.074 0.000 1.128 199 T CB -0.106 68.719 68.868 -0.070 0.000 0.891 199 T HN 0.284 nan 8.240 nan 0.000 0.492 200 V N 2.020 121.899 119.914 -0.058 0.000 2.599 200 V HA 0.040 4.158 4.120 -0.004 0.000 0.245 200 V C 2.544 178.602 176.094 -0.060 0.000 1.046 200 V CA 1.980 64.246 62.300 -0.056 0.000 1.065 200 V CB -0.461 31.328 31.823 -0.057 0.000 0.703 200 V HN 0.735 nan 8.190 nan 0.000 0.464 201 T N -3.144 111.377 114.554 -0.054 0.000 3.037 201 T HA 0.077 4.425 4.350 -0.004 0.000 0.251 201 T C 1.290 176.071 174.700 0.136 0.000 1.079 201 T CA 0.841 62.927 62.100 -0.023 0.000 1.067 201 T CB -0.378 68.394 68.868 -0.160 0.000 0.948 201 T HN 0.564 nan 8.240 nan 0.000 0.496 202 N N 1.041 119.781 118.700 0.068 0.000 2.828 202 N HA -0.182 4.556 4.740 -0.004 0.000 0.248 202 N C -0.700 174.856 175.510 0.076 0.000 1.044 202 N CA 0.658 53.736 53.050 0.048 0.000 0.851 202 N CB -2.277 36.217 38.487 0.012 0.000 1.136 202 N HN 0.790 nan 8.380 nan 0.000 0.572 203 H N 0.663 119.694 119.070 -0.065 0.000 2.582 203 H HA 0.267 4.821 4.556 -0.004 0.000 0.345 203 H C 0.794 176.081 175.328 -0.068 0.000 1.104 203 H CA 0.011 56.027 56.048 -0.054 0.000 1.390 203 H CB 1.030 30.770 29.762 -0.036 0.000 1.461 203 H HN 0.253 nan 8.280 nan 0.000 0.551 204 K N 1.404 121.819 120.400 0.026 0.000 2.318 204 K HA 0.526 4.844 4.320 -0.004 0.000 0.249 204 K C -1.171 175.438 176.600 0.014 0.000 0.942 204 K CA -0.842 55.437 56.287 -0.014 0.000 0.808 204 K CB 2.116 34.586 32.500 -0.050 0.000 1.189 204 K HN 0.389 nan 8.250 nan 0.000 0.428 205 V N 0.084 120.016 119.914 0.030 0.000 2.789 205 V HA 0.556 4.673 4.120 -0.004 0.000 0.311 205 V C -0.814 175.336 176.094 0.093 0.000 1.073 205 V CA -1.150 61.207 62.300 0.094 0.000 0.921 205 V CB 1.525 33.449 31.823 0.169 0.000 1.009 205 V HN 0.792 nan 8.190 nan 0.000 0.426 206 L N 3.604 124.835 121.223 0.013 0.000 2.295 206 L HA 0.760 5.097 4.340 -0.004 0.000 0.285 206 L C 1.134 177.697 176.870 -0.512 0.000 1.035 206 L CA -0.151 54.581 54.840 -0.180 0.000 0.806 206 L CB 1.573 43.537 42.059 -0.158 0.000 1.214 206 L HN 1.025 nan 8.230 nan 0.000 0.426 207 G N 2.823 111.035 108.800 -0.979 0.000 2.616 207 G HA2 0.425 4.383 3.960 -0.004 0.000 0.268 207 G HA3 0.425 4.383 3.960 -0.004 0.000 0.268 207 G C -2.623 171.864 174.900 -0.688 0.000 1.213 207 G CA -1.008 43.117 45.100 -1.625 0.000 0.926 207 G HN 0.351 nan 8.290 nan 0.000 0.523 208 P HA 0.252 nan 4.420 nan 0.000 0.275 208 P C -2.466 174.764 177.300 -0.116 0.000 1.227 208 P CA -1.179 61.803 63.100 -0.197 0.000 0.781 208 P CB 0.438 32.083 31.700 -0.092 0.000 0.906 209 P HA 0.046 nan 4.420 nan 0.000 0.267 209 P C -0.199 177.151 177.300 0.083 0.000 1.205 209 P CA 0.327 63.445 63.100 0.030 0.000 0.765 209 P CB 0.160 31.868 31.700 0.014 0.000 0.828 210 T N 3.621 118.282 114.554 0.178 0.000 2.756 210 T HA 0.490 4.838 4.350 -0.004 0.000 0.290 210 T C -2.744 172.096 174.700 0.233 0.000 0.985 210 T CA -2.823 59.384 62.100 0.179 0.000 0.955 210 T CB 0.224 69.202 68.868 0.183 0.000 0.930 210 T HN 0.056 nan 8.240 nan 0.000 0.451 211 P HA 0.317 nan 4.420 nan 0.000 0.276 211 P C -1.107 176.302 177.300 0.182 0.000 1.243 211 P CA -0.665 62.537 63.100 0.171 0.000 0.768 211 P CB 0.541 32.301 31.700 0.102 0.000 0.856 212 L N 6.091 127.469 121.223 0.259 0.000 2.313 212 L HA 0.587 4.924 4.340 -0.004 0.000 0.283 212 L C -0.506 176.465 176.870 0.169 0.000 1.013 212 L CA -0.601 54.360 54.840 0.202 0.000 0.816 212 L CB 0.408 42.632 42.059 0.275 0.000 1.236 212 L HN 0.303 nan 8.230 nan 0.000 0.419 213 I N 2.021 122.654 120.570 0.105 0.000 2.892 213 I HA 0.541 4.708 4.170 -0.004 0.000 0.306 213 I C -1.112 175.043 176.117 0.063 0.000 1.078 213 I CA -1.042 60.310 61.300 0.086 0.000 1.032 213 I CB 1.932 39.972 38.000 0.066 0.000 1.229 213 I HN 0.381 nan 8.210 nan 0.000 0.435 214 L N 4.038 125.297 121.223 0.059 0.000 2.326 214 L HA 0.461 4.799 4.340 -0.004 0.000 0.278 214 L C 0.502 177.391 176.870 0.033 0.000 1.092 214 L CA -0.761 54.105 54.840 0.044 0.000 0.810 214 L CB 0.457 42.544 42.059 0.046 0.000 1.153 214 L HN 0.591 nan 8.230 nan 0.000 0.439 215 R N 2.268 122.782 120.500 0.025 0.000 2.640 215 R HA -0.032 4.305 4.340 -0.004 0.000 0.270 215 R C 0.340 176.652 176.300 0.019 0.000 1.024 215 R CA -0.011 56.100 56.100 0.019 0.000 1.085 215 R CB 0.119 30.426 30.300 0.012 0.000 0.963 215 R HN 0.655 nan 8.270 nan 0.000 0.426 216 N N -0.006 118.704 118.700 0.017 0.000 2.273 216 N HA 0.030 4.767 4.740 -0.004 0.000 0.231 216 N C -0.480 175.037 175.510 0.012 0.000 1.134 216 N CA -0.221 52.838 53.050 0.016 0.000 0.856 216 N CB 0.531 39.028 38.487 0.016 0.000 1.068 216 N HN 0.342 nan 8.380 nan 0.000 0.510 217 D N -0.096 120.310 120.400 0.010 0.000 2.349 217 D HA 0.281 4.919 4.640 -0.004 0.000 0.214 217 D C 0.687 176.991 176.300 0.006 0.000 1.063 217 D CA 0.591 54.595 54.000 0.007 0.000 0.847 217 D CB 0.506 41.309 40.800 0.005 0.000 0.933 217 D HN 0.470 nan 8.370 nan 0.000 0.513 218 G N -0.465 108.340 108.800 0.009 0.000 2.354 218 G HA2 0.192 4.150 3.960 -0.004 0.000 0.582 218 G HA3 0.192 4.150 3.960 -0.004 0.000 0.582 218 G C -0.986 173.921 174.900 0.011 0.000 1.316 218 G CA -0.454 44.651 45.100 0.009 0.000 0.995 218 G HN 0.366 nan 8.290 nan 0.000 0.573 219 V N -2.775 117.146 119.914 0.013 0.000 3.126 219 V HA 0.941 5.058 4.120 -0.004 0.000 0.314 219 V C 0.153 176.258 176.094 0.019 0.000 1.138 219 V CA -0.739 61.572 62.300 0.018 0.000 1.034 219 V CB 1.994 33.831 31.823 0.023 0.000 1.075 219 V HN 1.749 nan 8.190 nan 0.000 0.442 220 M N 3.201 122.819 119.600 0.029 0.000 2.144 220 M HA 0.735 5.212 4.480 -0.004 0.000 0.356 220 M C 0.481 176.824 176.300 0.072 0.000 1.217 220 M CA 0.513 55.835 55.300 0.037 0.000 1.087 220 M CB 0.392 33.016 32.600 0.039 0.000 1.609 220 M HN 1.187 nan 8.290 nan 0.000 0.467 221 G N 3.657 112.497 108.800 0.067 0.000 2.486 221 G HA2 0.212 4.170 3.960 -0.004 0.000 0.272 221 G HA3 0.212 4.170 3.960 -0.004 0.000 0.272 221 G C -0.754 174.242 174.900 0.159 0.000 1.426 221 G CA -0.614 44.535 45.100 0.082 0.000 1.058 221 G HN 0.786 nan 8.290 nan 0.000 0.531 222 E N -0.836 119.436 120.200 0.120 0.000 2.313 222 E HA 0.481 4.828 4.350 -0.004 0.000 0.272 222 E C -1.196 175.526 176.600 0.204 0.000 1.038 222 E CA 0.006 56.466 56.400 0.101 0.000 0.863 222 E CB 1.298 31.007 29.700 0.016 0.000 1.060 222 E HN 0.508 nan 8.360 nan 0.000 0.402 223 Y N -1.685 118.596 120.300 -0.030 0.000 2.592 223 Y HA 0.225 4.773 4.550 -0.004 0.000 0.334 223 Y C -0.662 175.211 175.900 -0.046 0.000 1.136 223 Y CA -1.484 56.596 58.100 -0.034 0.000 1.042 223 Y CB 0.491 38.932 38.460 -0.032 0.000 1.325 223 Y HN 0.517 nan 8.280 nan 0.000 0.457 224 E N 2.455 122.657 120.200 0.004 0.000 2.422 224 E HA 0.310 4.658 4.350 -0.004 0.000 0.260 224 E C -2.565 173.964 176.600 -0.119 0.000 1.108 224 E CA -1.665 54.687 56.400 -0.080 0.000 0.943 224 E CB 0.286 29.971 29.700 -0.024 0.000 0.961 224 E HN 0.398 nan 8.360 nan 0.000 0.443 225 P HA 0.045 nan 4.420 nan 0.000 0.269 225 P C -1.092 176.157 177.300 -0.086 0.000 1.209 225 P CA 0.026 63.019 63.100 -0.179 0.000 0.776 225 P CB 0.464 32.042 31.700 -0.203 0.000 0.876 226 K N 3.656 124.019 120.400 -0.062 0.000 2.559 226 K HA 0.384 4.701 4.320 -0.004 0.000 0.249 226 K C -0.932 175.620 176.600 -0.080 0.000 0.958 226 K CA -0.340 55.933 56.287 -0.024 0.000 0.901 226 K CB -0.109 32.432 32.500 0.068 0.000 1.124 226 K HN 0.288 nan 8.250 nan 0.000 0.437 227 I N 4.338 124.841 120.570 -0.111 0.000 2.587 227 I HA 0.032 4.200 4.170 -0.004 0.000 0.284 227 I C 0.990 177.051 176.117 -0.093 0.000 1.134 227 I CA 0.207 61.420 61.300 -0.146 0.000 1.410 227 I CB 0.888 38.791 38.000 -0.160 0.000 1.392 227 I HN 0.706 nan 8.210 nan 0.000 0.545 228 E N 4.576 124.720 120.200 -0.093 0.000 2.399 228 E HA 0.178 4.526 4.350 -0.004 0.000 0.205 228 E C -0.340 176.209 176.600 -0.086 0.000 0.906 228 E CA 0.498 56.885 56.400 -0.022 0.000 0.998 228 E CB 0.936 30.704 29.700 0.113 0.000 1.002 228 E HN 0.346 nan 8.360 nan 0.000 0.501 229 V N 3.032 122.817 119.914 -0.215 0.000 2.448 229 V HA 0.401 4.518 4.120 -0.004 0.000 0.295 229 V C -0.240 175.796 176.094 -0.096 0.000 1.025 229 V CA -0.595 61.586 62.300 -0.198 0.000 0.859 229 V CB 1.549 33.151 31.823 -0.368 0.000 0.988 229 V HN 0.102 nan 8.190 nan 0.000 0.431 230 Q N 4.282 124.069 119.800 -0.021 0.000 2.435 230 Q HA 0.572 4.910 4.340 -0.004 0.000 0.282 230 Q C -0.950 175.099 176.000 0.081 0.000 1.020 230 Q CA -0.974 54.838 55.803 0.016 0.000 0.820 230 Q CB 2.109 30.746 28.738 -0.168 0.000 1.436 230 Q HN 0.596 nan 8.270 nan 0.000 0.395 231 F N -0.597 119.407 119.950 0.090 0.000 2.545 231 F HA 0.497 5.022 4.527 -0.004 0.000 0.348 231 F C -2.164 173.673 175.800 0.062 0.000 1.163 231 F CA -1.734 56.318 58.000 0.086 0.000 1.331 231 F CB -0.595 38.472 39.000 0.112 0.000 1.138 231 F HN 0.319 nan 8.300 nan 0.000 0.602 232 P HA 0.005 nan 4.420 nan 0.000 0.271 232 P C 0.359 177.654 177.300 -0.009 0.000 1.233 232 P CA -0.178 62.934 63.100 0.021 0.000 0.789 232 P CB 0.616 32.357 31.700 0.068 0.000 0.951 233 E N -0.559 119.622 120.200 -0.031 0.000 2.265 233 E HA -0.085 4.263 4.350 -0.004 0.000 0.196 233 E C -0.362 176.277 176.600 0.064 0.000 0.996 233 E CA 0.953 57.344 56.400 -0.015 0.000 0.832 233 E CB 0.121 29.810 29.700 -0.018 0.000 0.756 233 E HN 0.371 nan 8.360 nan 0.000 0.491 234 T N 0.529 115.129 114.554 0.077 0.000 2.881 234 T HA 0.340 4.687 4.350 -0.004 0.000 0.291 234 T C -1.356 173.405 174.700 0.101 0.000 0.990 234 T CA -0.610 61.549 62.100 0.097 0.000 0.976 234 T CB 1.817 70.726 68.868 0.069 0.000 0.970 234 T HN 0.008 nan 8.240 nan 0.000 0.438 235 V N 4.194 124.177 119.914 0.115 0.000 2.357 235 V HA 0.603 4.721 4.120 -0.004 0.000 0.281 235 V C -2.992 173.113 176.094 0.019 0.000 1.015 235 V CA -2.685 59.657 62.300 0.070 0.000 0.827 235 V CB 1.233 33.108 31.823 0.086 0.000 1.018 235 V HN 0.511 nan 8.190 nan 0.000 0.432 236 P HA 0.364 nan 4.420 nan 0.000 0.267 236 P C -0.529 176.771 177.300 0.000 0.000 1.209 236 P CA 0.406 63.569 63.100 0.106 0.000 0.763 236 P CB 0.942 32.712 31.700 0.116 0.000 0.816 237 A N 2.847 125.548 122.820 -0.199 0.000 2.310 237 A HA 0.333 4.651 4.320 -0.004 0.000 0.304 237 A C -0.035 177.031 177.584 -0.863 0.000 1.231 237 A CA -0.670 50.972 52.037 -0.658 0.000 0.799 237 A CB 0.266 18.398 19.000 -1.445 0.000 1.162 237 A HN 0.515 nan 8.150 nan 0.000 0.486 238 E N 2.847 122.473 120.200 -0.957 0.000 2.338 238 E HA 0.151 4.499 4.350 -0.004 0.000 0.272 238 E C 0.239 176.459 176.600 -0.633 0.000 1.029 238 E CA -0.486 55.163 56.400 -1.251 0.000 0.872 238 E CB 0.593 29.733 29.700 -0.933 0.000 1.015 238 E HN 0.575 nan 8.360 nan 0.000 0.417 239 K N 3.354 123.354 120.400 -0.667 0.000 2.511 239 K HA -0.052 4.266 4.320 -0.004 0.000 0.280 239 K C 0.595 177.154 176.600 -0.068 0.000 1.008 239 K CA 1.145 57.329 56.287 -0.172 0.000 1.050 239 K CB -0.120 32.316 32.500 -0.106 0.000 0.889 239 K HN 0.818 nan 8.250 nan 0.000 0.484 240 G N 2.518 111.354 108.800 0.060 0.000 2.179 240 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.260 240 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.260 240 G C 0.124 175.024 174.900 0.000 0.000 0.977 240 G CA 0.645 45.762 45.100 0.027 0.000 0.641 240 G HN 0.910 nan 8.290 nan 0.000 0.533 241 T N -2.095 112.447 114.554 -0.020 0.000 2.948 241 T HA 0.663 5.011 4.350 -0.004 0.000 0.285 241 T C 0.052 174.743 174.700 -0.015 0.000 1.019 241 T CA 0.188 62.260 62.100 -0.047 0.000 1.013 241 T CB 2.037 70.835 68.868 -0.116 0.000 1.117 241 T HN 0.302 nan 8.240 nan 0.000 0.533 242 T N 2.034 116.568 114.554 -0.034 0.000 2.727 242 T HA 0.445 4.793 4.350 -0.004 0.000 0.298 242 T C 0.031 174.683 174.700 -0.080 0.000 0.942 242 T CA -0.523 61.559 62.100 -0.029 0.000 0.997 242 T CB 0.317 69.172 68.868 -0.021 0.000 0.917 242 T HN 0.550 nan 8.240 nan 0.000 0.487 243 V N 5.068 124.916 119.914 -0.110 0.000 2.498 243 V HA 0.302 4.420 4.120 -0.004 0.000 0.279 243 V C 0.441 176.429 176.094 -0.177 0.000 1.048 243 V CA -0.462 61.718 62.300 -0.200 0.000 0.967 243 V CB 0.917 32.527 31.823 -0.356 0.000 0.988 243 V HN 0.706 nan 8.190 nan 0.000 0.473 244 K N 5.320 125.629 120.400 -0.151 0.000 2.307 244 K HA 0.625 4.942 4.320 -0.004 0.000 0.263 244 K C -1.172 175.338 176.600 -0.150 0.000 0.973 244 K CA -0.470 55.739 56.287 -0.130 0.000 0.846 244 K CB 1.539 34.016 32.500 -0.038 0.000 1.100 244 K HN 0.538 nan 8.250 nan 0.000 0.438 245 L N 2.847 123.909 121.223 -0.268 0.000 2.307 245 L HA 0.413 4.751 4.340 -0.004 0.000 0.284 245 L C 0.006 176.920 176.870 0.073 0.000 1.023 245 L CA -0.671 54.029 54.840 -0.234 0.000 0.810 245 L CB 1.469 43.105 42.059 -0.705 0.000 1.231 245 L HN 0.512 nan 8.230 nan 0.000 0.423 246 E N 1.836 122.223 120.200 0.313 0.000 2.179 246 E HA 0.479 4.827 4.350 -0.004 0.000 0.275 246 E C -1.427 175.430 176.600 0.427 0.000 0.945 246 E CA -0.485 56.142 56.400 0.378 0.000 0.792 246 E CB 2.560 32.456 29.700 0.326 0.000 1.125 246 E HN 0.518 nan 8.360 nan 0.000 0.397 247 c N 4.545 123.284 118.600 0.231 0.000 2.752 247 c HA 0.706 5.274 4.570 -0.004 0.000 0.360 247 c C -1.924 172.027 174.090 -0.232 0.000 1.081 247 c CA -0.606 55.708 56.329 -0.024 0.000 1.272 247 c CB 0.009 42.375 42.510 -0.239 0.000 1.754 247 c HN 0.809 nan 8.230 nan 0.000 0.483 248 F N 4.417 124.071 119.950 -0.494 0.000 2.635 248 F HA 0.708 5.233 4.527 -0.004 0.000 0.314 248 F C -0.685 174.894 175.800 -0.369 0.000 1.119 248 F CA 0.196 57.864 58.000 -0.554 0.000 1.000 248 F CB 1.442 39.864 39.000 -0.963 0.000 1.278 248 F HN 0.970 nan 8.300 nan 0.000 0.446 249 A N 5.980 128.229 122.820 -0.952 0.000 2.365 249 A HA 0.810 5.127 4.320 -0.004 0.000 0.318 249 A C -1.585 175.607 177.584 -0.654 0.000 1.091 249 A CA -0.775 50.907 52.037 -0.593 0.000 0.763 249 A CB 1.279 20.024 19.000 -0.425 0.000 1.248 249 A HN 0.776 nan 8.150 nan 0.000 0.442 250 L N 1.527 122.604 121.223 -0.244 0.000 2.371 250 L HA 0.705 5.043 4.340 -0.004 0.000 0.272 250 L C 0.789 177.569 176.870 -0.150 0.000 1.124 250 L CA 0.062 54.851 54.840 -0.085 0.000 0.816 250 L CB 1.210 43.342 42.059 0.120 0.000 1.129 250 L HN 0.974 nan 8.230 nan 0.000 0.448 251 G N 1.508 110.158 108.800 -0.251 0.000 2.355 251 G HA2 0.240 4.198 3.960 -0.004 0.000 0.296 251 G HA3 0.240 4.198 3.960 -0.004 0.000 0.296 251 G C -2.175 172.377 174.900 -0.580 0.000 1.507 251 G CA -0.593 44.115 45.100 -0.653 0.000 0.823 251 G HN 0.472 nan 8.290 nan 0.000 0.569 252 N N 0.780 119.009 118.700 -0.784 0.000 2.558 252 N HA 0.597 5.335 4.740 -0.004 0.000 0.285 252 N C -2.914 172.429 175.510 -0.278 0.000 1.112 252 N CA -1.403 51.422 53.050 -0.375 0.000 0.857 252 N CB 3.016 41.386 38.487 -0.195 0.000 1.376 252 N HN 0.218 nan 8.380 nan 0.000 0.526 253 P HA 0.013 nan 4.420 nan 0.000 0.273 253 P C -0.347 176.849 177.300 -0.175 0.000 1.250 253 P CA -0.526 62.491 63.100 -0.138 0.000 0.793 253 P CB 0.595 32.239 31.700 -0.093 0.000 1.011 254 V N 1.203 121.043 119.914 -0.124 0.000 2.529 254 V HA 0.204 4.322 4.120 -0.004 0.000 0.292 254 V C -2.295 173.707 176.094 -0.153 0.000 1.028 254 V CA -1.499 60.719 62.300 -0.136 0.000 1.074 254 V CB -0.316 31.471 31.823 -0.061 0.000 0.958 254 V HN 0.434 nan 8.190 nan 0.000 0.481 255 P HA 0.275 nan 4.420 nan 0.000 0.272 255 P C -0.466 176.729 177.300 -0.174 0.000 1.230 255 P CA -0.031 62.939 63.100 -0.217 0.000 0.788 255 P CB 0.383 31.907 31.700 -0.294 0.000 0.949 256 T N -0.643 113.827 114.554 -0.141 0.000 2.907 256 T HA 0.580 4.928 4.350 -0.004 0.000 0.284 256 T C 0.095 174.706 174.700 -0.148 0.000 1.004 256 T CA -0.695 61.341 62.100 -0.107 0.000 1.063 256 T CB 0.444 69.269 68.868 -0.072 0.000 0.992 256 T HN 0.067 nan 8.240 nan 0.000 0.483 257 I N 2.733 123.225 120.570 -0.131 0.000 2.460 257 I HA 0.597 4.765 4.170 -0.004 0.000 0.298 257 I C -0.449 175.568 176.117 -0.168 0.000 0.989 257 I CA -1.067 60.112 61.300 -0.202 0.000 1.173 257 I CB 1.391 39.268 38.000 -0.205 0.000 1.338 257 I HN 0.706 nan 8.210 nan 0.000 0.456 258 L N 6.036 127.102 121.223 -0.262 0.000 2.445 258 L HA 0.637 4.975 4.340 -0.004 0.000 0.262 258 L C -2.157 174.567 176.870 -0.243 0.000 0.974 258 L CA -0.325 54.427 54.840 -0.148 0.000 0.822 258 L CB 2.172 44.191 42.059 -0.067 0.000 1.339 258 L HN 0.477 nan 8.230 nan 0.000 0.409 259 W N 4.610 125.918 121.300 0.014 0.000 2.606 259 W HA 0.864 5.522 4.660 -0.004 0.000 0.332 259 W C -0.172 176.362 176.519 0.024 0.000 1.052 259 W CA -0.340 57.028 57.345 0.038 0.000 1.223 259 W CB 1.593 31.080 29.460 0.045 0.000 1.383 259 W HN 0.710 nan 8.180 nan 0.000 0.524 260 R N 0.696 121.356 120.500 0.267 0.000 2.733 260 R HA 0.689 5.027 4.340 -0.004 0.000 0.272 260 R C -1.273 175.039 176.300 0.021 0.000 1.029 260 R CA -1.348 54.816 56.100 0.107 0.000 0.888 260 R CB 1.405 31.735 30.300 0.050 0.000 1.251 260 R HN 0.523 nan 8.270 nan 0.000 0.464 261 R N 0.075 120.506 120.500 -0.116 0.000 2.407 261 R HA 0.423 4.761 4.340 -0.004 0.000 0.303 261 R C 0.579 176.810 176.300 -0.115 0.000 0.981 261 R CA 0.093 56.037 56.100 -0.259 0.000 0.905 261 R CB 1.827 31.881 30.300 -0.409 0.000 1.099 261 R HN 0.824 nan 8.270 nan 0.000 0.459 262 A N 1.920 124.695 122.820 -0.075 0.000 2.209 262 A HA -0.111 4.207 4.320 -0.004 0.000 0.212 262 A C 0.537 178.107 177.584 -0.024 0.000 1.158 262 A CA 1.147 53.174 52.037 -0.017 0.000 0.742 262 A CB -0.206 18.810 19.000 0.026 0.000 0.790 262 A HN 0.805 nan 8.150 nan 0.000 0.472 263 D N -3.290 117.081 120.400 -0.048 0.000 2.462 263 D HA 0.338 4.975 4.640 -0.004 0.000 0.221 263 D C 1.025 177.299 176.300 -0.044 0.000 1.173 263 D CA 0.438 54.417 54.000 -0.036 0.000 0.831 263 D CB -0.485 40.297 40.800 -0.031 0.000 1.001 263 D HN 0.495 nan 8.370 nan 0.000 0.499 264 G N 0.571 109.339 108.800 -0.052 0.000 2.184 264 G HA2 -0.348 3.610 3.960 -0.004 0.000 0.264 264 G HA3 -0.348 3.610 3.960 -0.004 0.000 0.264 264 G C 0.230 175.097 174.900 -0.055 0.000 0.975 264 G CA 0.151 45.224 45.100 -0.045 0.000 0.642 264 G HN 0.436 nan 8.290 nan 0.000 0.536 265 K N 1.471 121.826 120.400 -0.075 0.000 2.412 265 K HA 0.326 4.644 4.320 -0.004 0.000 0.281 265 K C -2.225 174.326 176.600 -0.083 0.000 1.027 265 K CA -1.332 54.908 56.287 -0.078 0.000 0.989 265 K CB 0.534 32.979 32.500 -0.093 0.000 0.935 265 K HN 0.070 nan 8.250 nan 0.000 0.475 266 P HA -0.062 nan 4.420 nan 0.000 0.264 266 P C -0.008 177.264 177.300 -0.046 0.000 1.183 266 P CA 0.168 63.243 63.100 -0.043 0.000 0.763 266 P CB 0.324 32.005 31.700 -0.031 0.000 0.807 267 I N 1.639 122.194 120.570 -0.025 0.000 2.813 267 I HA 0.022 4.190 4.170 -0.004 0.000 0.287 267 I C 1.170 177.289 176.117 0.004 0.000 1.196 267 I CA -0.231 61.078 61.300 0.014 0.000 1.421 267 I CB -0.102 37.930 38.000 0.054 0.000 1.365 267 I HN 0.389 nan 8.210 nan 0.000 0.591 268 A N 6.511 129.337 122.820 0.011 0.000 2.483 268 A HA 0.097 4.415 4.320 -0.004 0.000 0.238 268 A C 1.415 178.989 177.584 -0.018 0.000 1.070 268 A CA -0.119 51.909 52.037 -0.015 0.000 0.770 268 A CB 0.074 19.057 19.000 -0.028 0.000 1.008 268 A HN 0.810 nan 8.150 nan 0.000 0.497 269 R N 0.572 121.059 120.500 -0.021 0.000 2.189 269 R HA -0.111 4.227 4.340 -0.004 0.000 0.223 269 R C 1.892 178.179 176.300 -0.022 0.000 1.092 269 R CA 1.547 57.636 56.100 -0.019 0.000 0.989 269 R CB -0.023 30.267 30.300 -0.017 0.000 0.876 269 R HN 0.877 nan 8.270 nan 0.000 0.457 270 K N 0.043 120.429 120.400 -0.025 0.000 2.366 270 K HA 0.089 4.406 4.320 -0.004 0.000 0.198 270 K C 0.401 176.982 176.600 -0.032 0.000 1.044 270 K CA 0.588 56.861 56.287 -0.023 0.000 0.973 270 K CB 0.186 32.673 32.500 -0.022 0.000 0.767 270 K HN -0.053 nan 8.250 nan 0.000 0.475 271 A N 2.429 125.223 122.820 -0.043 0.000 2.488 271 A HA 0.193 4.510 4.320 -0.004 0.000 0.249 271 A C -0.417 177.104 177.584 -0.105 0.000 1.083 271 A CA -0.431 51.560 52.037 -0.077 0.000 0.768 271 A CB 0.142 19.094 19.000 -0.081 0.000 1.017 271 A HN 0.417 nan 8.150 nan 0.000 0.496 272 R N 1.582 121.988 120.500 -0.157 0.000 2.828 272 R HA 0.697 5.035 4.340 -0.004 0.000 0.264 272 R C -0.817 175.213 176.300 -0.449 0.000 1.022 272 R CA -0.839 55.111 56.100 -0.250 0.000 1.021 272 R CB 1.652 31.826 30.300 -0.209 0.000 1.163 272 R HN 0.770 nan 8.270 nan 0.000 0.494 273 R N 0.866 121.076 120.500 -0.484 0.000 2.670 273 R HA 0.465 4.803 4.340 -0.004 0.000 0.289 273 R C -0.620 175.375 176.300 -0.509 0.000 0.965 273 R CA -0.782 55.061 56.100 -0.428 0.000 0.899 273 R CB 1.585 31.810 30.300 -0.125 0.000 1.173 273 R HN 0.570 nan 8.270 nan 0.000 0.456 274 H N 1.178 120.282 119.070 0.057 0.000 2.908 274 H HA 0.346 4.900 4.556 -0.004 0.000 0.350 274 H C -0.483 174.924 175.328 0.132 0.000 1.217 274 H CA -1.147 54.946 56.048 0.075 0.000 1.168 274 H CB 1.497 31.288 29.762 0.049 0.000 1.891 274 H HN 0.405 nan 8.280 nan 0.000 0.566 275 K N 0.704 121.259 120.400 0.258 0.000 3.689 275 K HA -0.172 4.146 4.320 -0.004 0.000 0.276 275 K C -0.371 176.370 176.600 0.236 0.000 0.932 275 K CA 0.712 57.131 56.287 0.219 0.000 0.758 275 K CB -1.473 31.192 32.500 0.276 0.000 1.500 275 K HN 0.801 nan 8.250 nan 0.000 0.448 276 S N 0.115 115.921 115.700 0.177 0.000 3.486 276 S HA -0.261 4.207 4.470 -0.004 0.000 0.371 276 S C 0.570 175.279 174.600 0.182 0.000 1.001 276 S CA 1.076 59.373 58.200 0.162 0.000 1.164 276 S CB -1.137 62.160 63.200 0.162 0.000 0.911 276 S HN 0.816 nan 8.310 nan 0.000 0.472 277 N N -2.395 116.427 118.700 0.203 0.000 2.909 277 N HA -0.213 4.525 4.740 -0.004 0.000 0.242 277 N C 1.020 176.756 175.510 0.377 0.000 0.975 277 N CA 0.801 54.015 53.050 0.274 0.000 0.921 277 N CB -1.469 37.145 38.487 0.212 0.000 1.112 277 N HN 0.769 nan 8.380 nan 0.000 0.581 278 G N -0.038 108.947 108.800 0.308 0.000 2.509 278 G HA2 0.143 4.101 3.960 -0.004 0.000 0.218 278 G HA3 0.143 4.101 3.960 -0.004 0.000 0.218 278 G C 0.583 175.735 174.900 0.421 0.000 1.124 278 G CA 0.595 45.835 45.100 0.233 0.000 0.776 278 G HN 0.391 nan 8.290 nan 0.000 0.547 279 I N 0.187 121.000 120.570 0.406 0.000 2.499 279 I HA 0.346 4.514 4.170 -0.004 0.000 0.288 279 I C -1.401 174.647 176.117 -0.115 0.000 1.048 279 I CA -0.928 60.512 61.300 0.232 0.000 1.062 279 I CB 2.601 40.756 38.000 0.259 0.000 1.238 279 I HN -0.129 nan 8.210 nan 0.000 0.426 280 L N 6.996 127.866 121.223 -0.588 0.000 2.280 280 L HA 0.461 4.799 4.340 -0.004 0.000 0.287 280 L C -0.413 176.156 176.870 -0.501 0.000 1.023 280 L CA 0.117 54.439 54.840 -0.864 0.000 0.819 280 L CB 1.127 42.139 42.059 -1.745 0.000 1.212 280 L HN 0.501 nan 8.230 nan 0.000 0.420 281 E N 5.333 125.345 120.200 -0.314 0.000 2.156 281 E HA 0.429 4.776 4.350 -0.004 0.000 0.279 281 E C -1.072 175.435 176.600 -0.155 0.000 0.965 281 E CA -0.391 55.913 56.400 -0.161 0.000 0.789 281 E CB 1.388 31.093 29.700 0.008 0.000 1.098 281 E HN 0.559 nan 8.360 nan 0.000 0.397 282 I N 6.238 126.737 120.570 -0.119 0.000 2.405 282 I HA 0.273 4.441 4.170 -0.004 0.000 0.280 282 I C -2.342 173.792 176.117 0.028 0.000 1.027 282 I CA -2.290 58.990 61.300 -0.034 0.000 1.161 282 I CB 1.204 39.219 38.000 0.026 0.000 1.300 282 I HN 0.208 nan 8.210 nan 0.000 0.463 283 P HA 0.043 nan 4.420 nan 0.000 0.276 283 P C -0.055 177.273 177.300 0.045 0.000 1.244 283 P CA -0.423 62.691 63.100 0.024 0.000 0.801 283 P CB 0.489 32.196 31.700 0.011 0.000 1.006 284 N N 0.837 119.565 118.700 0.046 0.000 2.650 284 N HA -0.229 4.508 4.740 -0.004 0.000 0.272 284 N C -0.961 174.601 175.510 0.087 0.000 1.058 284 N CA -0.249 52.832 53.050 0.051 0.000 0.765 284 N CB -0.704 37.795 38.487 0.019 0.000 0.902 284 N HN 0.312 nan 8.380 nan 0.000 0.551 285 F N 1.644 121.580 119.950 -0.022 0.000 2.572 285 F HA 0.104 4.629 4.527 -0.004 0.000 0.370 285 F C 0.743 176.607 175.800 0.106 0.000 1.103 285 F CA 0.684 58.692 58.000 0.014 0.000 1.286 285 F CB 0.631 39.619 39.000 -0.021 0.000 1.105 285 F HN 0.267 nan 8.300 nan 0.000 0.583 286 Q N 3.230 122.799 119.800 -0.385 0.000 2.544 286 Q HA 0.123 4.461 4.340 -0.004 0.000 0.291 286 Q C 0.480 176.140 176.000 -0.566 0.000 1.068 286 Q CA -0.752 54.906 55.803 -0.241 0.000 0.785 286 Q CB 1.397 30.012 28.738 -0.205 0.000 1.481 286 Q HN 0.685 nan 8.270 nan 0.000 0.430 287 Q N 1.081 120.411 119.800 -0.784 0.000 2.173 287 Q HA -0.231 4.107 4.340 -0.004 0.000 0.208 287 Q C 0.754 176.499 176.000 -0.426 0.000 0.989 287 Q CA 2.511 57.810 55.803 -0.839 0.000 0.872 287 Q CB 0.198 28.469 28.738 -0.778 0.000 0.909 287 Q HN 0.594 nan 8.270 nan 0.000 0.420 288 E N 0.082 120.072 120.200 -0.350 0.000 2.268 288 E HA -0.111 4.237 4.350 -0.004 0.000 0.195 288 E C 0.977 177.450 176.600 -0.212 0.000 0.995 288 E CA 1.207 57.470 56.400 -0.227 0.000 0.836 288 E CB -0.009 29.583 29.700 -0.180 0.000 0.763 288 E HN 0.456 nan 8.360 nan 0.000 0.491 289 D N 0.299 120.477 120.400 -0.370 0.000 2.349 289 D HA 0.107 4.745 4.640 -0.004 0.000 0.215 289 D C 0.405 176.662 176.300 -0.073 0.000 1.016 289 D CA 0.290 54.087 54.000 -0.337 0.000 0.870 289 D CB -0.013 40.321 40.800 -0.778 0.000 0.917 289 D HN 0.150 nan 8.370 nan 0.000 0.524 290 A N 0.236 123.042 122.820 -0.024 0.000 2.366 290 A HA 0.615 4.933 4.320 -0.004 0.000 0.249 290 A C 0.964 178.723 177.584 0.292 0.000 1.084 290 A CA 0.613 52.852 52.037 0.336 0.000 0.794 290 A CB 0.531 19.716 19.000 0.308 0.000 1.034 290 A HN 0.272 nan 8.150 nan 0.000 0.491 291 G N -1.047 107.969 108.800 0.360 0.000 2.357 291 G HA2 0.380 4.338 3.960 -0.004 0.000 0.289 291 G HA3 0.380 4.338 3.960 -0.004 0.000 0.289 291 G C -0.311 174.779 174.900 0.317 0.000 1.302 291 G CA 0.002 45.248 45.100 0.243 0.000 0.936 291 G HN 1.538 nan 8.290 nan 0.000 0.513 292 S N -0.401 115.408 115.700 0.182 0.000 2.474 292 S HA 0.660 5.128 4.470 -0.004 0.000 0.276 292 S C -0.813 173.892 174.600 0.176 0.000 1.227 292 S CA -0.312 58.016 58.200 0.212 0.000 1.050 292 S CB -0.137 63.137 63.200 0.123 0.000 0.939 292 S HN 0.510 nan 8.310 nan 0.000 0.490 293 Y N 2.851 123.290 120.300 0.233 0.000 2.409 293 Y HA 0.492 5.040 4.550 -0.004 0.000 0.339 293 Y C 0.590 176.725 175.900 0.393 0.000 1.033 293 Y CA -0.808 57.442 58.100 0.250 0.000 1.094 293 Y CB 1.595 40.137 38.460 0.136 0.000 1.210 293 Y HN 0.620 nan 8.280 nan 0.000 0.456 294 E N 1.714 122.173 120.200 0.431 0.000 2.266 294 E HA 0.558 4.906 4.350 -0.004 0.000 0.268 294 E C -1.389 175.359 176.600 0.248 0.000 0.879 294 E CA -0.939 55.663 56.400 0.336 0.000 0.762 294 E CB 1.798 31.582 29.700 0.141 0.000 1.199 294 E HN 0.708 nan 8.360 nan 0.000 0.422 295 c N 0.389 119.021 118.600 0.052 0.000 2.456 295 c HA 0.811 5.379 4.570 -0.004 0.000 0.325 295 c C -0.296 173.626 174.090 -0.279 0.000 1.217 295 c CA -0.642 55.445 56.329 -0.404 0.000 1.687 295 c CB 0.158 42.083 42.510 -0.976 0.000 2.270 295 c HN 0.421 nan 8.230 nan 0.000 0.499 296 V N 3.299 123.029 119.914 -0.307 0.000 2.409 296 V HA 0.736 4.854 4.120 -0.004 0.000 0.291 296 V C 0.531 176.484 176.094 -0.235 0.000 1.020 296 V CA -0.122 62.053 62.300 -0.207 0.000 0.848 296 V CB 1.270 33.010 31.823 -0.137 0.000 0.990 296 V HN 1.304 nan 8.190 nan 0.000 0.430 297 A N 4.233 126.926 122.820 -0.213 0.000 2.271 297 A HA 0.810 5.128 4.320 -0.004 0.000 0.317 297 A C -0.373 177.106 177.584 -0.175 0.000 1.245 297 A CA -0.463 51.441 52.037 -0.222 0.000 0.857 297 A CB 0.855 19.701 19.000 -0.256 0.000 1.175 297 A HN 0.860 nan 8.150 nan 0.000 0.512 298 E N 2.077 122.178 120.200 -0.164 0.000 2.272 298 E HA 0.493 4.841 4.350 -0.004 0.000 0.269 298 E C -0.973 175.546 176.600 -0.135 0.000 0.877 298 E CA -0.652 55.669 56.400 -0.131 0.000 0.755 298 E CB 1.442 31.081 29.700 -0.102 0.000 1.192 298 E HN 0.864 nan 8.360 nan 0.000 0.422 299 N N 0.447 119.069 118.700 -0.130 0.000 3.229 299 N HA 0.128 4.866 4.740 -0.004 0.000 0.315 299 N C 0.324 175.777 175.510 -0.095 0.000 1.520 299 N CA -0.135 52.841 53.050 -0.122 0.000 0.769 299 N CB 0.427 38.816 38.487 -0.162 0.000 1.766 299 N HN 0.309 nan 8.380 nan 0.000 0.618 300 S N -1.416 114.233 115.700 -0.085 0.000 2.469 300 S HA -0.101 4.367 4.470 -0.004 0.000 0.238 300 S C 1.443 176.009 174.600 -0.058 0.000 0.998 300 S CA 0.886 59.049 58.200 -0.062 0.000 0.957 300 S CB -0.256 62.912 63.200 -0.052 0.000 0.764 300 S HN 0.607 nan 8.310 nan 0.000 0.514 301 R N 1.406 121.863 120.500 -0.072 0.000 2.334 301 R HA 0.460 4.798 4.340 -0.004 0.000 0.216 301 R C 0.884 177.153 176.300 -0.051 0.000 0.905 301 R CA 0.613 56.680 56.100 -0.055 0.000 1.064 301 R CB 0.184 30.447 30.300 -0.062 0.000 1.046 301 R HN 0.574 nan 8.270 nan 0.000 0.508 302 G N -0.461 108.301 108.800 -0.063 0.000 2.320 302 G HA2 0.044 4.002 3.960 -0.004 0.000 0.274 302 G HA3 0.044 4.002 3.960 -0.004 0.000 0.274 302 G C -1.835 173.021 174.900 -0.074 0.000 1.324 302 G CA -0.403 44.662 45.100 -0.057 0.000 0.957 302 G HN 0.197 nan 8.290 nan 0.000 0.481 303 K N -0.711 119.648 120.400 -0.068 0.000 2.532 303 K HA 0.738 5.055 4.320 -0.004 0.000 0.265 303 K C -1.630 174.923 176.600 -0.079 0.000 0.948 303 K CA -1.054 55.184 56.287 -0.083 0.000 0.842 303 K CB 2.409 34.863 32.500 -0.077 0.000 1.392 303 K HN 0.627 nan 8.250 nan 0.000 0.436 304 N N 0.833 119.474 118.700 -0.098 0.000 2.249 304 N HA 0.432 5.170 4.740 -0.004 0.000 0.296 304 N C -1.978 173.467 175.510 -0.109 0.000 1.051 304 N CA -0.587 52.406 53.050 -0.095 0.000 0.815 304 N CB 2.363 40.789 38.487 -0.101 0.000 1.487 304 N HN 0.448 nan 8.380 nan 0.000 0.475 305 V N 1.419 121.278 119.914 -0.091 0.000 2.487 305 V HA 0.860 4.978 4.120 -0.004 0.000 0.298 305 V C -0.282 175.756 176.094 -0.093 0.000 1.028 305 V CA -0.909 61.337 62.300 -0.089 0.000 0.860 305 V CB 1.210 32.998 31.823 -0.059 0.000 0.991 305 V HN 0.841 nan 8.190 nan 0.000 0.427 306 A N 5.217 127.972 122.820 -0.108 0.000 2.330 306 A HA 0.907 5.224 4.320 -0.004 0.000 0.327 306 A C -0.384 177.145 177.584 -0.092 0.000 1.155 306 A CA -0.695 51.254 52.037 -0.148 0.000 0.803 306 A CB 1.149 20.017 19.000 -0.220 0.000 1.208 306 A HN 0.930 nan 8.150 nan 0.000 0.477 307 K N 1.396 121.716 120.400 -0.133 0.000 2.477 307 K HA 0.843 5.161 4.320 -0.004 0.000 0.255 307 K C -0.293 176.254 176.600 -0.088 0.000 0.952 307 K CA -0.553 55.743 56.287 0.015 0.000 0.826 307 K CB 2.362 34.907 32.500 0.074 0.000 1.331 307 K HN 1.058 nan 8.250 nan 0.000 0.437 308 G N 0.635 109.582 108.800 0.244 0.000 2.677 308 G HA2 0.332 4.290 3.960 -0.004 0.000 0.291 308 G HA3 0.332 4.290 3.960 -0.004 0.000 0.291 308 G C -2.003 173.154 174.900 0.429 0.000 1.435 308 G CA -0.672 44.598 45.100 0.283 0.000 0.826 308 G HN 0.497 nan 8.290 nan 0.000 0.491 309 Q N 0.679 120.655 119.800 0.293 0.000 2.368 309 Q HA 0.490 4.828 4.340 -0.004 0.000 0.256 309 Q C -0.341 175.805 176.000 0.244 0.000 0.980 309 Q CA -0.541 55.420 55.803 0.264 0.000 0.887 309 Q CB 1.064 29.911 28.738 0.181 0.000 1.221 309 Q HN 0.353 nan 8.270 nan 0.000 0.458 310 L N 4.566 125.952 121.223 0.272 0.000 2.407 310 L HA 0.273 4.611 4.340 -0.004 0.000 0.282 310 L C -0.284 176.733 176.870 0.245 0.000 1.110 310 L CA 0.125 55.069 54.840 0.172 0.000 0.863 310 L CB 0.426 42.572 42.059 0.144 0.000 1.207 310 L HN 0.680 nan 8.230 nan 0.000 0.454 311 T N 4.444 119.102 114.554 0.174 0.000 2.743 311 T HA 0.248 4.596 4.350 -0.004 0.000 0.292 311 T C -0.182 174.675 174.700 0.261 0.000 0.972 311 T CA -0.295 61.942 62.100 0.229 0.000 0.967 311 T CB 0.577 69.552 68.868 0.179 0.000 0.926 311 T HN 0.238 nan 8.240 nan 0.000 0.459 312 F N 6.214 126.296 119.950 0.221 0.000 2.495 312 F HA 0.474 4.999 4.527 -0.004 0.000 0.365 312 F C -0.369 175.528 175.800 0.161 0.000 1.090 312 F CA -0.453 57.677 58.000 0.217 0.000 1.235 312 F CB 0.213 39.364 39.000 0.253 0.000 1.119 312 F HN 0.630 nan 8.300 nan 0.000 0.562 313 Y N 3.539 123.402 120.300 -0.729 0.000 2.588 313 Y HA 0.856 5.404 4.550 -0.004 0.000 0.343 313 Y C -1.782 173.601 175.900 -0.862 0.000 1.065 313 Y CA -1.524 56.178 58.100 -0.663 0.000 1.038 313 Y CB 1.127 39.219 38.460 -0.613 0.000 1.297 313 Y HN 0.768 nan 8.280 nan 0.000 0.467 314 A N 2.662 125.281 122.820 -0.336 0.000 2.427 314 A HA 0.463 4.781 4.320 -0.004 0.000 0.298 314 A C -1.333 176.235 177.584 -0.026 0.000 1.036 314 A CA -1.087 50.787 52.037 -0.271 0.000 0.701 314 A CB 1.461 20.365 19.000 -0.160 0.000 1.250 314 A HN 0.825 nan 8.150 nan 0.000 0.412 315 Q N 1.543 121.328 119.800 -0.024 0.000 2.432 315 Q HA 0.225 4.563 4.340 -0.004 0.000 0.264 315 Q C -2.173 173.789 176.000 -0.063 0.000 1.035 315 Q CA -1.323 54.484 55.803 0.006 0.000 0.908 315 Q CB -0.042 28.697 28.738 0.002 0.000 1.280 315 Q HN 0.433 nan 8.270 nan 0.000 0.455 316 P HA -0.067 nan 4.420 nan 0.000 0.267 316 P C -1.037 176.109 177.300 -0.257 0.000 1.200 316 P CA 0.223 63.184 63.100 -0.232 0.000 0.772 316 P CB 0.450 31.928 31.700 -0.370 0.000 0.855 317 N N 1.199 119.744 118.700 -0.258 0.000 2.336 317 N HA 0.151 4.889 4.740 -0.004 0.000 0.290 317 N C -1.404 174.016 175.510 -0.150 0.000 1.058 317 N CA -0.780 52.155 53.050 -0.191 0.000 0.865 317 N CB 0.863 39.321 38.487 -0.047 0.000 1.581 317 N HN 0.333 nan 8.380 nan 0.000 0.480 318 W N 1.786 123.103 121.300 0.029 0.000 2.381 318 W HA 0.199 4.857 4.660 -0.004 0.000 0.321 318 W C 1.285 177.827 176.519 0.037 0.000 1.407 318 W CA -0.649 56.714 57.345 0.031 0.000 1.274 318 W CB 0.902 30.372 29.460 0.017 0.000 1.310 318 W HN 0.316 nan 8.180 nan 0.000 0.551 319 V N 2.142 122.269 119.914 0.355 0.000 2.490 319 V HA -0.049 4.069 4.120 -0.004 0.000 0.238 319 V C 0.393 176.602 176.094 0.192 0.000 1.056 319 V CA 1.001 63.433 62.300 0.221 0.000 1.075 319 V CB -0.107 31.822 31.823 0.176 0.000 0.746 319 V HN 0.528 nan 8.190 nan 0.000 0.479 320 Q N 0.931 120.854 119.800 0.205 0.000 2.325 320 Q HA 0.555 4.893 4.340 -0.004 0.000 0.270 320 Q C -1.032 174.954 176.000 -0.023 0.000 1.020 320 Q CA -0.397 55.463 55.803 0.095 0.000 0.785 320 Q CB 1.806 30.597 28.738 0.089 0.000 1.259 320 Q HN 0.668 nan 8.270 nan 0.000 0.452 321 I N 1.544 122.009 120.570 -0.175 0.000 2.822 321 I HA 0.554 4.722 4.170 -0.004 0.000 0.312 321 I C 0.293 176.211 176.117 -0.332 0.000 1.011 321 I CA -1.461 59.546 61.300 -0.488 0.000 1.105 321 I CB 1.190 38.849 38.000 -0.569 0.000 1.291 321 I HN 0.635 nan 8.210 nan 0.000 0.474 322 I N 1.229 121.511 120.570 -0.480 0.000 2.638 322 I HA 0.424 4.592 4.170 -0.004 0.000 0.286 322 I C -0.751 175.218 176.117 -0.247 0.000 1.088 322 I CA -0.025 61.007 61.300 -0.447 0.000 1.397 322 I CB 0.424 37.799 38.000 -1.041 0.000 1.414 322 I HN 0.687 nan 8.210 nan 0.000 0.566 323 N N 2.385 121.126 118.700 0.069 0.000 2.321 323 N HA 0.304 5.041 4.740 -0.004 0.000 0.290 323 N C -1.482 174.238 175.510 0.350 0.000 1.212 323 N CA -0.791 52.344 53.050 0.142 0.000 0.767 323 N CB 1.173 39.732 38.487 0.120 0.000 1.494 323 N HN 0.598 nan 8.380 nan 0.000 0.479 324 D N 0.793 121.328 120.400 0.226 0.000 2.548 324 D HA 0.091 4.729 4.640 -0.004 0.000 0.231 324 D C -0.514 175.939 176.300 0.255 0.000 1.142 324 D CA 1.033 55.179 54.000 0.244 0.000 0.866 324 D CB 0.403 41.290 40.800 0.144 0.000 1.190 324 D HN 0.269 nan 8.370 nan 0.000 0.469 325 I N 1.835 122.508 120.570 0.171 0.000 2.569 325 I HA 0.143 4.311 4.170 -0.004 0.000 0.290 325 I C -0.469 175.615 176.117 -0.055 0.000 1.088 325 I CA -0.683 60.639 61.300 0.036 0.000 1.047 325 I CB 1.820 39.666 38.000 -0.257 0.000 1.237 325 I HN 0.252 nan 8.210 nan 0.000 0.421 326 H N 5.438 124.479 119.070 -0.049 0.000 2.466 326 H HA 0.665 5.218 4.556 -0.004 0.000 0.338 326 H C -0.836 174.452 175.328 -0.066 0.000 1.091 326 H CA -0.775 55.249 56.048 -0.041 0.000 1.207 326 H CB 2.452 32.201 29.762 -0.022 0.000 1.466 326 H HN 0.359 nan 8.280 nan 0.000 0.493 327 V N -0.326 119.604 119.914 0.027 0.000 3.007 327 V HA 0.817 4.934 4.120 -0.004 0.000 0.311 327 V C 0.153 176.248 176.094 0.002 0.000 1.120 327 V CA -1.159 61.134 62.300 -0.012 0.000 0.980 327 V CB 1.379 33.158 31.823 -0.074 0.000 1.033 327 V HN 0.908 nan 8.190 nan 0.000 0.429 328 A N 3.103 125.920 122.820 -0.004 0.000 2.327 328 A HA 0.567 4.885 4.320 -0.004 0.000 0.255 328 A C 1.089 178.668 177.584 -0.009 0.000 1.099 328 A CA 0.248 52.285 52.037 -0.001 0.000 0.801 328 A CB 0.171 19.169 19.000 -0.004 0.000 1.062 328 A HN 1.366 nan 8.150 nan 0.000 0.496 329 M N -0.190 119.408 119.600 -0.003 0.000 2.082 329 M HA -0.149 4.329 4.480 -0.004 0.000 0.258 329 M C 1.236 177.529 176.300 -0.011 0.000 1.069 329 M CA 2.362 57.660 55.300 -0.004 0.000 1.102 329 M CB -0.555 32.045 32.600 0.001 0.000 1.336 329 M HN 0.811 nan 8.290 nan 0.000 0.404 330 E N -0.618 119.573 120.200 -0.014 0.000 2.538 330 E HA 0.126 4.474 4.350 -0.004 0.000 0.207 330 E C -0.057 176.528 176.600 -0.025 0.000 1.002 330 E CA -0.177 56.212 56.400 -0.017 0.000 0.952 330 E CB 0.408 30.100 29.700 -0.013 0.000 1.031 330 E HN 0.567 nan 8.360 nan 0.000 0.476 331 E N 0.607 120.789 120.200 -0.031 0.000 2.602 331 E HA 0.264 4.612 4.350 -0.004 0.000 0.255 331 E C -0.093 176.475 176.600 -0.054 0.000 1.268 331 E CA -0.368 56.009 56.400 -0.039 0.000 1.007 331 E CB 1.041 30.718 29.700 -0.037 0.000 1.208 331 E HN 0.017 nan 8.360 nan 0.000 0.584 332 S N -0.520 115.144 115.700 -0.060 0.000 2.638 332 S HA 0.638 5.106 4.470 -0.004 0.000 0.298 332 S C -0.352 174.186 174.600 -0.103 0.000 1.111 332 S CA -0.874 57.283 58.200 -0.071 0.000 1.027 332 S CB 1.513 64.682 63.200 -0.050 0.000 1.064 332 S HN 0.409 nan 8.310 nan 0.000 0.525 333 V N -0.932 118.903 119.914 -0.133 0.000 3.007 333 V HA 0.909 5.027 4.120 -0.004 0.000 0.311 333 V C -1.532 174.483 176.094 -0.132 0.000 1.120 333 V CA -1.043 61.126 62.300 -0.219 0.000 0.980 333 V CB 1.533 33.104 31.823 -0.421 0.000 1.033 333 V HN 0.991 nan 8.190 nan 0.000 0.429 334 F N 4.288 124.040 119.950 -0.330 0.000 2.573 334 F HA 0.807 5.332 4.527 -0.004 0.000 0.316 334 F C -1.656 174.052 175.800 -0.153 0.000 1.148 334 F CA -0.595 57.280 58.000 -0.208 0.000 0.940 334 F CB 1.792 40.725 39.000 -0.112 0.000 1.214 334 F HN 0.730 nan 8.300 nan 0.000 0.448 335 W N 4.910 125.792 121.300 -0.697 0.000 2.736 335 W HA 0.493 5.151 4.660 -0.004 0.000 0.335 335 W C -1.009 175.233 176.519 -0.460 0.000 1.059 335 W CA -0.912 56.205 57.345 -0.381 0.000 1.226 335 W CB 2.018 31.366 29.460 -0.186 0.000 1.416 335 W HN 0.574 nan 8.180 nan 0.000 0.505 336 E N 1.929 122.210 120.200 0.134 0.000 2.272 336 E HA 0.537 4.885 4.350 -0.004 0.000 0.269 336 E C -1.490 175.132 176.600 0.036 0.000 0.877 336 E CA -0.317 56.135 56.400 0.085 0.000 0.755 336 E CB 1.611 31.398 29.700 0.144 0.000 1.192 336 E HN 0.279 nan 8.360 nan 0.000 0.422 337 c N 3.922 122.481 118.600 -0.069 0.000 2.355 337 c HA 0.584 5.152 4.570 -0.004 0.000 0.332 337 c C -0.772 173.250 174.090 -0.113 0.000 1.255 337 c CA -0.588 55.644 56.329 -0.162 0.000 1.792 337 c CB 0.349 42.685 42.510 -0.290 0.000 2.300 337 c HN 0.617 nan 8.230 nan 0.000 0.515 338 K N 2.249 122.758 120.400 0.181 0.000 2.507 338 K HA 0.710 5.028 4.320 -0.004 0.000 0.251 338 K C -1.087 175.803 176.600 0.483 0.000 0.943 338 K CA -0.145 56.307 56.287 0.274 0.000 0.794 338 K CB 2.133 34.739 32.500 0.175 0.000 1.188 338 K HN 0.750 nan 8.250 nan 0.000 0.428 339 A N 3.123 126.207 122.820 0.440 0.000 2.393 339 A HA 0.538 4.856 4.320 -0.004 0.000 0.306 339 A C -0.751 176.875 177.584 0.070 0.000 1.050 339 A CA -0.850 51.269 52.037 0.137 0.000 0.724 339 A CB 0.999 19.834 19.000 -0.274 0.000 1.248 339 A HN 0.631 nan 8.150 nan 0.000 0.424 340 N N -0.003 118.714 118.700 0.028 0.000 2.434 340 N HA 0.782 5.519 4.740 -0.004 0.000 0.266 340 N C 0.362 175.858 175.510 -0.022 0.000 1.223 340 N CA 0.961 54.028 53.050 0.029 0.000 0.972 340 N CB 1.581 40.099 38.487 0.052 0.000 1.207 340 N HN 1.294 nan 8.380 nan 0.000 0.525 341 G N -0.534 108.277 108.800 0.019 0.000 2.341 341 G HA2 0.379 4.337 3.960 -0.004 0.000 0.293 341 G HA3 0.379 4.337 3.960 -0.004 0.000 0.293 341 G C -1.662 173.283 174.900 0.075 0.000 1.298 341 G CA -0.862 44.248 45.100 0.018 0.000 0.868 341 G HN 0.561 nan 8.290 nan 0.000 0.540 342 R N 0.915 121.473 120.500 0.097 0.000 2.585 342 R HA 0.473 4.811 4.340 -0.004 0.000 0.288 342 R C -2.639 173.786 176.300 0.209 0.000 1.194 342 R CA -1.214 54.976 56.100 0.151 0.000 1.006 342 R CB 2.497 32.927 30.300 0.217 0.000 1.229 342 R HN 0.530 nan 8.270 nan 0.000 0.412 343 P HA -0.077 nan 4.420 nan 0.000 0.271 343 P C -0.768 176.558 177.300 0.042 0.000 1.233 343 P CA -0.136 63.013 63.100 0.081 0.000 0.795 343 P CB 0.567 32.283 31.700 0.027 0.000 0.936 344 K N 1.367 121.785 120.400 0.030 0.000 2.484 344 K HA 0.139 4.457 4.320 -0.004 0.000 0.280 344 K C -1.958 174.599 176.600 -0.073 0.000 1.013 344 K CA -0.965 55.323 56.287 0.002 0.000 1.029 344 K CB -1.046 31.473 32.500 0.031 0.000 0.902 344 K HN 0.353 nan 8.250 nan 0.000 0.481 345 P HA 0.099 nan 4.420 nan 0.000 0.270 345 P C -0.332 176.681 177.300 -0.480 0.000 1.223 345 P CA -0.063 62.837 63.100 -0.332 0.000 0.785 345 P CB 0.598 32.033 31.700 -0.443 0.000 0.923 346 T N 1.002 115.233 114.554 -0.537 0.000 2.908 346 T HA 0.549 4.896 4.350 -0.004 0.000 0.290 346 T C -1.167 173.186 174.700 -0.578 0.000 1.034 346 T CA -0.214 61.609 62.100 -0.461 0.000 1.010 346 T CB 0.420 69.173 68.868 -0.191 0.000 1.068 346 T HN 0.107 nan 8.240 nan 0.000 0.481 347 Y N 2.161 122.434 120.300 -0.044 0.000 2.350 347 Y HA 0.613 5.161 4.550 -0.004 0.000 0.338 347 Y C 0.586 176.449 175.900 -0.062 0.000 0.961 347 Y CA -1.184 56.863 58.100 -0.088 0.000 1.100 347 Y CB 1.381 39.812 38.460 -0.047 0.000 1.179 347 Y HN 0.498 nan 8.280 nan 0.000 0.454 348 R N 0.549 121.037 120.500 -0.019 0.000 2.888 348 R HA 0.742 5.080 4.340 -0.004 0.000 0.266 348 R C -1.936 174.308 176.300 -0.094 0.000 1.020 348 R CA -0.971 55.153 56.100 0.039 0.000 0.963 348 R CB 1.915 32.235 30.300 0.033 0.000 1.197 348 R HN 0.600 nan 8.270 nan 0.000 0.481 349 W N 0.778 122.119 121.300 0.069 0.000 2.799 349 W HA 0.605 5.262 4.660 -0.004 0.000 0.349 349 W C -1.214 175.356 176.519 0.086 0.000 1.100 349 W CA -0.813 56.578 57.345 0.076 0.000 1.174 349 W CB 1.753 31.265 29.460 0.086 0.000 1.427 349 W HN 0.240 nan 8.180 nan 0.000 0.547 350 L N 2.022 123.462 121.223 0.362 0.000 2.422 350 L HA 0.445 4.782 4.340 -0.004 0.000 0.264 350 L C -0.632 176.346 176.870 0.180 0.000 0.984 350 L CA -1.442 53.532 54.840 0.223 0.000 0.819 350 L CB 2.170 44.327 42.059 0.163 0.000 1.330 350 L HN 0.332 nan 8.230 nan 0.000 0.410 351 K N 2.729 123.155 120.400 0.043 0.000 2.450 351 K HA 0.421 4.739 4.320 -0.004 0.000 0.257 351 K C -0.347 176.157 176.600 -0.161 0.000 0.953 351 K CA -0.316 55.842 56.287 -0.215 0.000 0.844 351 K CB 0.554 32.910 32.500 -0.239 0.000 1.103 351 K HN 0.597 nan 8.250 nan 0.000 0.429 352 N N 3.039 121.626 118.700 -0.188 0.000 2.725 352 N HA -0.201 4.537 4.740 -0.004 0.000 0.249 352 N C 0.474 175.954 175.510 -0.050 0.000 1.103 352 N CA 1.622 54.606 53.050 -0.111 0.000 0.707 352 N CB -1.327 37.095 38.487 -0.108 0.000 1.043 352 N HN 1.093 nan 8.380 nan 0.000 0.553 353 G N -1.783 107.005 108.800 -0.020 0.000 2.175 353 G HA2 -0.253 3.705 3.960 -0.004 0.000 0.244 353 G HA3 -0.253 3.705 3.960 -0.004 0.000 0.244 353 G C -0.609 174.308 174.900 0.029 0.000 0.982 353 G CA 0.337 45.443 45.100 0.011 0.000 0.641 353 G HN 0.467 nan 8.290 nan 0.000 0.527 354 D N 0.931 121.347 120.400 0.026 0.000 2.362 354 D HA 0.530 5.168 4.640 -0.004 0.000 0.247 354 D C -2.553 173.788 176.300 0.068 0.000 1.050 354 D CA -1.601 52.423 54.000 0.040 0.000 0.839 354 D CB 1.584 42.398 40.800 0.023 0.000 1.283 354 D HN -0.055 nan 8.370 nan 0.000 0.477 355 P HA 0.002 nan 4.420 nan 0.000 0.260 355 P C -0.495 176.870 177.300 0.108 0.000 1.172 355 P CA 0.143 63.303 63.100 0.100 0.000 0.760 355 P CB 0.396 32.144 31.700 0.081 0.000 0.773 356 L N 5.115 126.431 121.223 0.155 0.000 2.294 356 L HA 0.491 4.829 4.340 -0.004 0.000 0.283 356 L C -0.938 176.022 176.870 0.151 0.000 1.015 356 L CA -0.851 54.084 54.840 0.158 0.000 0.831 356 L CB 0.676 42.868 42.059 0.222 0.000 1.217 356 L HN 0.186 nan 8.230 nan 0.000 0.420 357 L N 3.495 124.778 121.223 0.100 0.000 2.313 357 L HA 0.547 4.885 4.340 -0.004 0.000 0.268 357 L C 0.388 177.283 176.870 0.043 0.000 1.010 357 L CA -0.035 54.852 54.840 0.079 0.000 0.814 357 L CB 2.206 44.308 42.059 0.072 0.000 1.304 357 L HN 0.636 nan 8.230 nan 0.000 0.441 358 T N 2.046 116.615 114.554 0.025 0.000 2.902 358 T HA 0.377 4.725 4.350 -0.004 0.000 0.301 358 T C 0.360 175.065 174.700 0.008 0.000 1.012 358 T CA 0.285 62.385 62.100 -0.000 0.000 1.151 358 T CB 0.217 69.082 68.868 -0.004 0.000 0.946 358 T HN 0.688 nan 8.240 nan 0.000 0.542 359 R N 2.674 123.174 120.500 0.000 0.000 2.994 359 R HA 0.496 4.834 4.340 -0.004 0.000 0.106 359 R C -1.129 175.169 176.300 -0.002 0.000 0.654 359 R CA -0.914 55.189 56.100 0.005 0.000 0.423 359 R CB 0.556 30.863 30.300 0.013 0.000 0.572 359 R HN 0.534 nan 8.270 nan 0.000 0.333 360 D N 0.472 120.872 120.400 0.000 0.000 2.879 360 D HA 0.255 4.893 4.640 -0.004 0.000 0.236 360 D C -0.719 175.579 176.300 -0.003 0.000 1.171 360 D CA -0.529 53.468 54.000 -0.004 0.000 0.868 360 D CB 2.057 42.856 40.800 -0.001 0.000 1.598 360 D HN 0.212 nan 8.370 nan 0.000 0.497 361 R N 0.842 121.336 120.500 -0.010 0.000 2.752 361 R HA 0.343 4.681 4.340 -0.004 0.000 0.279 361 R C 0.153 176.433 176.300 -0.032 0.000 1.212 361 R CA -0.044 56.045 56.100 -0.018 0.000 1.169 361 R CB -0.353 29.935 30.300 -0.021 0.000 1.286 361 R HN 0.338 nan 8.270 nan 0.000 0.564 362 I N 1.427 121.978 120.570 -0.032 0.000 2.291 362 I HA 0.107 4.275 4.170 -0.004 0.000 0.290 362 I C -0.008 176.069 176.117 -0.065 0.000 1.050 362 I CA -0.763 60.502 61.300 -0.059 0.000 1.245 362 I CB 0.922 38.897 38.000 -0.041 0.000 1.405 362 I HN 0.017 nan 8.210 nan 0.000 0.478 363 Q N 8.693 128.443 119.800 -0.083 0.000 2.431 363 Q HA 0.447 4.784 4.340 -0.004 0.000 0.249 363 Q C -0.825 175.099 176.000 -0.126 0.000 1.025 363 Q CA -0.424 55.339 55.803 -0.067 0.000 0.835 363 Q CB 0.870 29.593 28.738 -0.025 0.000 1.207 363 Q HN 0.676 nan 8.270 nan 0.000 0.490 364 I N 0.424 120.917 120.570 -0.129 0.000 2.354 364 I HA 0.639 4.807 4.170 -0.004 0.000 0.286 364 I C -0.609 175.482 176.117 -0.042 0.000 1.007 364 I CA -0.594 60.588 61.300 -0.196 0.000 1.167 364 I CB 1.480 39.294 38.000 -0.310 0.000 1.320 364 I HN 0.217 nan 8.210 nan 0.000 0.458 365 E N 6.471 126.671 120.200 -0.000 0.000 2.186 365 E HA 0.296 4.644 4.350 -0.004 0.000 0.255 365 E C -0.313 176.379 176.600 0.154 0.000 0.881 365 E CA -0.167 56.282 56.400 0.083 0.000 0.752 365 E CB 1.666 31.411 29.700 0.075 0.000 1.176 365 E HN 0.921 nan 8.360 nan 0.000 0.421 366 Q N 0.857 120.790 119.800 0.221 0.000 1.748 366 Q HA -0.258 4.079 4.340 -0.004 0.000 0.350 366 Q C 0.908 177.129 176.000 0.369 0.000 0.773 366 Q CA 1.661 57.638 55.803 0.289 0.000 0.909 366 Q CB -1.432 27.442 28.738 0.227 0.000 3.006 366 Q HN 0.642 nan 8.270 nan 0.000 0.690 367 G N 0.955 109.801 108.800 0.077 0.000 3.440 367 G HA2 0.341 4.299 3.960 -0.004 0.000 0.263 367 G HA3 0.341 4.299 3.960 -0.004 0.000 0.263 367 G C -0.291 174.734 174.900 0.210 0.000 1.236 367 G CA 0.731 45.718 45.100 -0.187 0.000 0.927 367 G HN 0.537 nan 8.290 nan 0.000 0.530 368 T N -2.013 112.711 114.554 0.282 0.000 2.886 368 T HA 0.670 5.017 4.350 -0.004 0.000 0.292 368 T C -0.968 173.493 174.700 -0.398 0.000 1.012 368 T CA -0.842 61.236 62.100 -0.037 0.000 0.982 368 T CB 2.470 71.316 68.868 -0.036 0.000 1.018 368 T HN 0.085 nan 8.240 nan 0.000 0.451 369 L N 2.764 123.535 121.223 -0.754 0.000 2.362 369 L HA 0.734 5.072 4.340 -0.004 0.000 0.275 369 L C -1.177 175.347 176.870 -0.577 0.000 0.998 369 L CA -0.659 53.666 54.840 -0.859 0.000 0.820 369 L CB 1.711 43.018 42.059 -1.253 0.000 1.270 369 L HN 0.739 nan 8.230 nan 0.000 0.415 370 N N 5.714 124.216 118.700 -0.330 0.000 2.504 370 N HA 0.438 5.176 4.740 -0.004 0.000 0.280 370 N C -1.396 174.044 175.510 -0.116 0.000 1.052 370 N CA -0.319 52.663 53.050 -0.113 0.000 0.887 370 N CB 1.725 40.253 38.487 0.069 0.000 1.323 370 N HN 0.555 nan 8.380 nan 0.000 0.509 371 I N 2.538 123.031 120.570 -0.128 0.000 2.328 371 I HA 0.144 4.312 4.170 -0.004 0.000 0.287 371 I C 1.505 177.581 176.117 -0.067 0.000 1.012 371 I CA -0.351 60.884 61.300 -0.109 0.000 1.195 371 I CB 1.431 39.342 38.000 -0.150 0.000 1.350 371 I HN 0.351 nan 8.210 nan 0.000 0.464 372 T N 6.215 120.742 114.554 -0.044 0.000 2.737 372 T HA 0.120 4.467 4.350 -0.004 0.000 0.265 372 T C 0.790 175.468 174.700 -0.036 0.000 1.038 372 T CA 1.312 63.393 62.100 -0.032 0.000 1.144 372 T CB 0.071 68.926 68.868 -0.023 0.000 0.866 372 T HN 0.363 nan 8.240 nan 0.000 0.434 373 I N 0.580 121.129 120.570 -0.036 0.000 2.647 373 I HA 0.418 4.586 4.170 -0.004 0.000 0.295 373 I C -1.045 175.051 176.117 -0.035 0.000 1.078 373 I CA -0.969 60.311 61.300 -0.033 0.000 1.048 373 I CB 2.797 40.784 38.000 -0.023 0.000 1.239 373 I HN -0.172 nan 8.210 nan 0.000 0.421 374 V N 4.630 124.523 119.914 -0.036 0.000 2.630 374 V HA 0.505 4.623 4.120 -0.004 0.000 0.305 374 V C -0.645 175.440 176.094 -0.015 0.000 1.046 374 V CA -0.484 61.797 62.300 -0.033 0.000 0.934 374 V CB 2.035 33.829 31.823 -0.050 0.000 1.003 374 V HN 0.946 nan 8.190 nan 0.000 0.451 375 N N 2.575 121.273 118.700 -0.003 0.000 2.455 375 N HA 0.419 5.156 4.740 -0.004 0.000 0.278 375 N C 0.246 175.766 175.510 0.016 0.000 1.291 375 N CA -0.958 52.095 53.050 0.006 0.000 0.780 375 N CB 1.245 39.736 38.487 0.007 0.000 1.520 375 N HN 0.330 nan 8.380 nan 0.000 0.486 376 L N -0.404 120.829 121.223 0.017 0.000 2.197 376 L HA -0.204 4.133 4.340 -0.004 0.000 0.215 376 L C 2.133 179.022 176.870 0.031 0.000 1.095 376 L CA 1.499 56.353 54.840 0.023 0.000 0.764 376 L CB -0.388 41.681 42.059 0.017 0.000 0.897 376 L HN 0.775 nan 8.230 nan 0.000 0.436 377 S N -0.696 115.021 115.700 0.029 0.000 2.419 377 S HA -0.180 4.287 4.470 -0.004 0.000 0.233 377 S C 1.512 176.148 174.600 0.060 0.000 1.016 377 S CA 1.372 59.593 58.200 0.034 0.000 0.974 377 S CB -0.173 63.044 63.200 0.027 0.000 0.786 377 S HN 0.459 nan 8.310 nan 0.000 0.492 378 D N 1.623 122.069 120.400 0.077 0.000 2.162 378 D HA 0.147 4.785 4.640 -0.004 0.000 0.203 378 D C 1.020 177.444 176.300 0.208 0.000 0.967 378 D CA 0.699 54.784 54.000 0.142 0.000 0.840 378 D CB -0.709 40.148 40.800 0.095 0.000 0.972 378 D HN 0.459 nan 8.370 nan 0.000 0.482 379 A N 0.540 123.443 122.820 0.139 0.000 2.608 379 A HA 0.398 4.716 4.320 -0.004 0.000 0.239 379 A C 0.981 178.665 177.584 0.168 0.000 1.018 379 A CA 1.251 53.382 52.037 0.155 0.000 0.766 379 A CB -0.192 18.873 19.000 0.109 0.000 0.928 379 A HN 0.359 nan 8.150 nan 0.000 0.512 380 G N 1.527 110.457 108.800 0.217 0.000 2.327 380 G HA2 0.459 4.417 3.960 -0.004 0.000 0.291 380 G HA3 0.459 4.417 3.960 -0.004 0.000 0.291 380 G C -1.013 173.941 174.900 0.090 0.000 1.290 380 G CA -0.800 44.355 45.100 0.092 0.000 0.857 380 G HN 0.654 nan 8.290 nan 0.000 0.520 381 M N 0.427 119.972 119.600 -0.091 0.000 2.209 381 M HA 0.568 5.046 4.480 -0.004 0.000 0.355 381 M C -1.199 174.957 176.300 -0.239 0.000 1.171 381 M CA -0.487 54.782 55.300 -0.052 0.000 1.069 381 M CB 0.599 33.164 32.600 -0.058 0.000 1.622 381 M HN 0.506 nan 8.290 nan 0.000 0.459 382 Y N 0.838 121.167 120.300 0.048 0.000 2.562 382 Y HA 0.572 5.120 4.550 -0.003 0.000 0.343 382 Y C -0.100 175.766 175.900 -0.056 0.000 1.025 382 Y CA -0.719 57.407 58.100 0.043 0.000 1.082 382 Y CB 1.916 40.431 38.460 0.092 0.000 1.264 382 Y HN 0.527 nan 8.280 nan 0.000 0.478 383 Q N 1.089 120.989 119.800 0.166 0.000 2.284 383 Q HA 0.428 4.765 4.340 -0.004 0.000 0.269 383 Q C -1.721 174.199 176.000 -0.133 0.000 1.026 383 Q CA -0.628 55.184 55.803 0.015 0.000 0.831 383 Q CB 2.927 31.734 28.738 0.116 0.000 1.322 383 Q HN 0.778 nan 8.270 nan 0.000 0.419 384 c N 3.140 121.486 118.600 -0.424 0.000 2.295 384 c HA 0.718 5.286 4.570 -0.004 0.000 0.331 384 c C -0.333 173.595 174.090 -0.269 0.000 1.280 384 c CA -0.146 55.732 56.329 -0.751 0.000 1.746 384 c CB -0.010 41.838 42.510 -1.102 0.000 2.328 384 c HN 0.644 nan 8.230 nan 0.000 0.521 385 V N 6.172 125.904 119.914 -0.304 0.000 2.417 385 V HA 0.738 4.856 4.120 -0.004 0.000 0.291 385 V C 0.490 176.441 176.094 -0.240 0.000 1.024 385 V CA -0.264 61.824 62.300 -0.354 0.000 0.861 385 V CB 1.288 32.740 31.823 -0.617 0.000 0.985 385 V HN 1.093 nan 8.190 nan 0.000 0.436 386 A N 4.907 127.540 122.820 -0.311 0.000 2.318 386 A HA 0.892 5.210 4.320 -0.004 0.000 0.324 386 A C -0.289 177.009 177.584 -0.476 0.000 1.170 386 A CA -0.548 51.196 52.037 -0.489 0.000 0.810 386 A CB 0.973 19.545 19.000 -0.713 0.000 1.198 386 A HN 0.930 nan 8.150 nan 0.000 0.484 387 E N 1.790 121.733 120.200 -0.428 0.000 2.343 387 E HA 0.541 4.889 4.350 -0.004 0.000 0.278 387 E C -1.638 174.810 176.600 -0.254 0.000 0.910 387 E CA -0.920 55.303 56.400 -0.296 0.000 0.757 387 E CB 1.759 31.320 29.700 -0.232 0.000 1.218 387 E HN 0.642 nan 8.360 nan 0.000 0.435 388 N N 0.573 119.161 118.700 -0.186 0.000 2.629 388 N HA 0.156 4.894 4.740 -0.004 0.000 0.279 388 N C 0.303 175.705 175.510 -0.181 0.000 1.344 388 N CA -0.907 52.049 53.050 -0.157 0.000 0.789 388 N CB 1.076 39.506 38.487 -0.096 0.000 1.508 388 N HN 0.632 nan 8.380 nan 0.000 0.516 389 K N -1.109 119.126 120.400 -0.274 0.000 2.520 389 K HA -0.112 4.206 4.320 -0.004 0.000 0.197 389 K C 0.052 176.375 176.600 -0.461 0.000 1.043 389 K CA 1.163 57.227 56.287 -0.372 0.000 0.944 389 K CB -0.395 31.837 32.500 -0.445 0.000 0.770 389 K HN 0.503 nan 8.250 nan 0.000 0.480 390 H N -0.137 118.840 119.070 -0.154 0.000 2.639 390 H HA 0.271 4.824 4.556 -0.004 0.000 0.267 390 H C 0.823 176.107 175.328 -0.074 0.000 0.958 390 H CA 0.828 56.789 56.048 -0.144 0.000 1.221 390 H CB 1.143 30.829 29.762 -0.126 0.000 1.446 390 H HN 0.403 nan 8.280 nan 0.000 0.512 391 G N 0.472 109.281 108.800 0.014 0.000 2.547 391 G HA2 0.425 4.383 3.960 -0.004 0.000 0.291 391 G HA3 0.425 4.383 3.960 -0.004 0.000 0.291 391 G C -1.341 173.520 174.900 -0.065 0.000 1.471 391 G CA -0.258 44.841 45.100 -0.002 0.000 0.798 391 G HN 0.157 nan 8.290 nan 0.000 0.504 392 V N -1.363 118.529 119.914 -0.036 0.000 2.769 392 V HA 0.912 5.030 4.120 -0.004 0.000 0.312 392 V C -0.070 175.980 176.094 -0.074 0.000 1.061 392 V CA -1.096 61.143 62.300 -0.102 0.000 0.931 392 V CB 1.330 33.129 31.823 -0.041 0.000 1.010 392 V HN 1.241 nan 8.190 nan 0.000 0.433 393 I N 0.344 120.777 120.570 -0.228 0.000 2.730 393 I HA 0.754 4.922 4.170 -0.004 0.000 0.298 393 I C -1.563 174.537 176.117 -0.028 0.000 1.089 393 I CA -0.729 60.514 61.300 -0.096 0.000 1.041 393 I CB 2.411 40.176 38.000 -0.392 0.000 1.235 393 I HN 0.571 nan 8.210 nan 0.000 0.423 394 F N 2.808 122.897 119.950 0.233 0.000 2.495 394 F HA 0.667 5.192 4.527 -0.004 0.000 0.327 394 F C 0.400 176.397 175.800 0.327 0.000 1.103 394 F CA -0.506 57.649 58.000 0.259 0.000 0.949 394 F CB 2.334 41.401 39.000 0.112 0.000 1.142 394 F HN 0.687 nan 8.300 nan 0.000 0.457 395 S N 1.244 117.092 115.700 0.246 0.000 2.548 395 S HA 0.873 5.341 4.470 -0.004 0.000 0.286 395 S C -0.821 173.700 174.600 -0.131 0.000 1.098 395 S CA -0.630 57.490 58.200 -0.133 0.000 0.930 395 S CB 1.836 64.552 63.200 -0.806 0.000 1.070 395 S HN 0.757 nan 8.310 nan 0.000 0.480 396 S N 0.875 116.493 115.700 -0.136 0.000 2.546 396 S HA 0.938 5.406 4.470 -0.004 0.000 0.274 396 S C -0.678 173.830 174.600 -0.154 0.000 1.121 396 S CA -0.541 57.591 58.200 -0.114 0.000 0.887 396 S CB 1.330 64.518 63.200 -0.020 0.000 1.094 396 S HN 2.003 nan 8.310 nan 0.000 0.474 397 A N 1.148 123.880 122.820 -0.147 0.000 2.594 397 A HA 0.778 5.096 4.320 -0.004 0.000 0.295 397 A C -0.996 176.654 177.584 0.109 0.000 1.071 397 A CA -0.728 51.274 52.037 -0.057 0.000 0.685 397 A CB 1.498 20.424 19.000 -0.124 0.000 1.285 397 A HN 0.940 nan 8.150 nan 0.000 0.405 398 E N 0.192 120.483 120.200 0.152 0.000 2.277 398 E HA 0.513 4.860 4.350 -0.004 0.000 0.274 398 E C -1.565 175.211 176.600 0.293 0.000 1.022 398 E CA -0.602 55.907 56.400 0.181 0.000 0.853 398 E CB 1.185 30.899 29.700 0.024 0.000 1.086 398 E HN 0.548 nan 8.360 nan 0.000 0.397 399 L N 4.001 125.419 121.223 0.325 0.000 2.318 399 L HA 0.345 4.683 4.340 -0.004 0.000 0.277 399 L C -1.140 175.766 176.870 0.061 0.000 1.008 399 L CA -0.265 54.684 54.840 0.183 0.000 0.846 399 L CB 1.215 43.422 42.059 0.246 0.000 1.220 399 L HN 0.471 nan 8.230 nan 0.000 0.423 400 S N 4.086 119.717 115.700 -0.114 0.000 2.475 400 S HA 0.812 5.280 4.470 -0.004 0.000 0.298 400 S C -0.262 174.300 174.600 -0.063 0.000 1.119 400 S CA -0.520 57.623 58.200 -0.096 0.000 1.085 400 S CB 1.686 64.752 63.200 -0.223 0.000 1.028 400 S HN 0.896 nan 8.310 nan 0.000 0.489 401 V N 1.083 121.002 119.914 0.009 0.000 2.459 401 V HA 0.642 4.760 4.120 -0.004 0.000 0.295 401 V C -0.397 175.721 176.094 0.040 0.000 1.029 401 V CA -1.105 61.205 62.300 0.017 0.000 0.874 401 V CB 0.654 32.486 31.823 0.015 0.000 0.985 401 V HN 0.918 nan 8.190 nan 0.000 0.438 402 I N 4.854 125.450 120.570 0.043 0.000 2.441 402 I HA 0.568 4.736 4.170 -0.004 0.000 0.287 402 I C 1.266 177.404 176.117 0.035 0.000 1.049 402 I CA -0.049 61.282 61.300 0.051 0.000 1.381 402 I CB 1.199 39.231 38.000 0.054 0.000 1.409 402 I HN 0.947 nan 8.210 nan 0.000 0.523 403 A N 0.000 122.842 122.820 0.037 0.000 2.254 403 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 403 A CA 0.000 52.053 52.037 0.026 0.000 0.836 403 A CB 0.000 19.016 19.000 0.027 0.000 0.831 403 A HN 0.000 nan 8.150 nan 0.000 0.486