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 3izb_1_B DATA FIRST_RESID 12 DATA SEQUENCE VADGVFYAEL NEFFTRELAE EGYSGVEVRV TPTKTEVIIR ATRTQDVLGE DATA SEQUENCE NGRRINELTL LVQKRFKYAP GTIVLYAERV QDRGLSAVAQ AESMKFKLLN DATA SEQUENCE GLAIRRAAYG VVRYVMESGA KGCEVVVSGK LRAARAKAMK FADGFLIHSG DATA SEQUENCE QPVNDFIDTA TRHVLMRQGV LGIKVKIMRD PAKSRTGPKA LPDAVTIIEP DATA SEQUENCE KEEE 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.131 176.094 0.062 0.000 1.182 12 V CA 0.000 62.327 62.300 0.044 0.000 1.235 12 V CB 0.000 31.844 31.823 0.035 0.000 1.184 13 A N 1.652 124.521 122.820 0.081 0.000 1.933 13 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 13 A C 1.744 179.428 177.584 0.167 0.000 1.175 13 A CA 2.382 54.493 52.037 0.123 0.000 0.628 13 A CB -0.773 18.311 19.000 0.139 0.000 0.814 13 A HN 0.893 nan 8.150 nan 0.000 0.444 14 D N -0.269 120.218 120.400 0.145 0.000 2.144 14 D HA -0.077 4.563 4.640 -0.000 0.000 0.199 14 D C 1.823 178.226 176.300 0.172 0.000 0.984 14 D CA 1.503 55.608 54.000 0.175 0.000 0.834 14 D CB -1.227 39.646 40.800 0.121 0.000 0.955 14 D HN 0.326 nan 8.370 nan 0.000 0.465 15 G N 0.785 109.660 108.800 0.125 0.000 2.408 15 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 15 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 15 G C 1.915 176.847 174.900 0.054 0.000 1.150 15 G CA 1.096 46.264 45.100 0.113 0.000 0.776 15 G HN 0.302 nan 8.290 nan 0.000 0.542 16 V N 0.893 120.819 119.914 0.020 0.000 2.332 16 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 16 V C 2.370 178.339 176.094 -0.207 0.000 1.055 16 V CA 1.884 64.121 62.300 -0.105 0.000 1.038 16 V CB -0.718 31.028 31.823 -0.128 0.000 0.651 16 V HN 0.423 nan 8.190 nan 0.000 0.450 17 F N 0.163 120.103 119.950 -0.018 0.000 2.126 17 F HA -0.226 4.301 4.527 -0.000 0.000 0.299 17 F C 2.246 178.094 175.800 0.079 0.000 1.096 17 F CA 1.565 59.653 58.000 0.148 0.000 1.255 17 F CB -0.829 38.266 39.000 0.158 0.000 0.997 17 F HN 0.217 nan 8.300 nan 0.000 0.479 18 Y N 0.155 120.111 120.300 -0.574 0.000 2.145 18 Y HA -0.175 4.375 4.550 -0.000 0.000 0.286 18 Y C 2.631 178.316 175.900 -0.357 0.000 1.145 18 Y CA 0.997 58.750 58.100 -0.578 0.000 1.148 18 Y CB -0.393 37.885 38.460 -0.304 0.000 0.981 18 Y HN 0.175 nan 8.280 nan 0.000 0.507 19 A N 0.072 122.849 122.820 -0.072 0.000 1.933 19 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 19 A C 1.961 179.483 177.584 -0.103 0.000 1.175 19 A CA 1.714 53.695 52.037 -0.093 0.000 0.628 19 A CB -0.434 18.500 19.000 -0.109 0.000 0.814 19 A HN 0.460 nan 8.150 nan 0.000 0.444 20 E N -0.578 119.558 120.200 -0.107 0.000 2.046 20 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 20 E C 1.991 178.702 176.600 0.185 0.000 0.982 20 E CA 1.002 57.450 56.400 0.080 0.000 0.800 20 E CB -0.472 29.319 29.700 0.153 0.000 0.756 20 E HN 0.514 nan 8.360 nan 0.000 0.449 21 L N 2.170 123.478 121.223 0.142 0.000 2.056 21 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 21 L C 1.569 178.665 176.870 0.378 0.000 1.078 21 L CA 1.432 56.447 54.840 0.291 0.000 0.749 21 L CB -0.423 41.740 42.059 0.174 0.000 0.901 21 L HN 0.005 nan 8.230 nan 0.000 0.433 22 N N 0.047 118.880 118.700 0.221 0.000 2.188 22 N HA -0.208 4.532 4.740 -0.000 0.000 0.184 22 N C 1.581 177.173 175.510 0.137 0.000 1.018 22 N CA 1.593 54.762 53.050 0.197 0.000 0.858 22 N CB -0.479 38.024 38.487 0.025 0.000 0.989 22 N HN 0.649 nan 8.380 nan 0.000 0.426 23 E N 0.240 120.407 120.200 -0.054 0.000 2.106 23 E HA -0.104 4.246 4.350 -0.000 0.000 0.192 23 E C 1.442 177.904 176.600 -0.231 0.000 0.984 23 E CA 0.702 56.972 56.400 -0.217 0.000 0.806 23 E CB -0.685 28.756 29.700 -0.433 0.000 0.750 23 E HN 0.328 nan 8.360 nan 0.000 0.458 24 F N 0.420 120.403 119.950 0.056 0.000 2.146 24 F HA -0.063 4.464 4.527 -0.000 0.000 0.298 24 F C 2.100 177.888 175.800 -0.020 0.000 1.096 24 F CA 0.738 58.738 58.000 0.000 0.000 1.275 24 F CB -0.278 38.708 39.000 -0.024 0.000 1.008 24 F HN -0.088 nan 8.300 nan 0.000 0.480 25 F N 0.545 120.597 119.950 0.171 0.000 2.171 25 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 25 F C 2.501 178.343 175.800 0.070 0.000 1.090 25 F CA 1.735 59.806 58.000 0.118 0.000 1.293 25 F CB -1.030 38.028 39.000 0.096 0.000 1.013 25 F HN -0.162 nan 8.300 nan 0.000 0.486 26 T N -0.320 114.360 114.554 0.210 0.000 2.737 26 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 26 T C 2.191 176.931 174.700 0.066 0.000 1.038 26 T CA 0.970 63.133 62.100 0.106 0.000 1.144 26 T CB -0.118 68.772 68.868 0.036 0.000 0.866 26 T HN 0.036 nan 8.240 nan 0.000 0.434 27 R N 1.279 121.809 120.500 0.050 0.000 2.066 27 R HA -0.000 4.340 4.340 -0.000 0.000 0.232 27 R C 2.392 178.715 176.300 0.038 0.000 1.131 27 R CA 1.281 57.403 56.100 0.036 0.000 0.955 27 R CB -0.494 29.839 30.300 0.055 0.000 0.851 27 R HN 0.611 nan 8.270 nan 0.000 0.432 28 E N 0.478 120.707 120.200 0.050 0.000 2.106 28 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 28 E C 1.490 178.097 176.600 0.012 0.000 0.984 28 E CA 0.507 56.920 56.400 0.021 0.000 0.806 28 E CB 0.025 29.728 29.700 0.004 0.000 0.750 28 E HN 0.084 nan 8.360 nan 0.000 0.458 29 L N 0.920 122.178 121.223 0.059 0.000 2.650 29 L HA 0.094 4.434 4.340 -0.000 0.000 0.235 29 L C 1.632 178.504 176.870 0.003 0.000 1.149 29 L CA 0.256 55.130 54.840 0.056 0.000 0.887 29 L CB -1.791 40.365 42.059 0.163 0.000 1.021 29 L HN 0.038 nan 8.230 nan 0.000 0.441 30 A N 0.700 123.511 122.820 -0.015 0.000 3.185 30 A HA -0.217 4.103 4.320 -0.000 0.000 0.161 30 A C 2.111 179.657 177.584 -0.064 0.000 0.867 30 A CA 1.307 53.327 52.037 -0.029 0.000 1.131 30 A CB -0.632 18.354 19.000 -0.022 0.000 0.830 30 A HN 0.381 nan 8.150 nan 0.000 0.548 31 E N 0.446 120.600 120.200 -0.077 0.000 2.058 31 E HA -0.191 4.159 4.350 -0.000 0.000 0.194 31 E C 0.357 176.889 176.600 -0.113 0.000 0.997 31 E CA 0.945 57.287 56.400 -0.097 0.000 0.801 31 E CB -0.511 29.142 29.700 -0.078 0.000 0.746 31 E HN 0.716 nan 8.360 nan 0.000 0.450 32 E N -0.949 119.155 120.200 -0.160 0.000 3.699 32 E HA -0.206 4.144 4.350 -0.000 0.000 0.321 32 E C 0.613 177.116 176.600 -0.161 0.000 0.772 32 E CA 0.484 56.701 56.400 -0.305 0.000 1.057 32 E CB -0.148 29.111 29.700 -0.735 0.000 0.961 32 E HN 0.282 nan 8.360 nan 0.000 0.526 33 G N 2.410 111.235 108.800 0.042 0.000 2.990 33 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.206 33 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.206 33 G C -0.239 174.893 174.900 0.388 0.000 1.169 33 G CA 0.170 45.460 45.100 0.316 0.000 0.819 33 G HN 0.435 nan 8.290 nan 0.000 0.517 34 Y N 0.014 120.374 120.300 0.099 0.000 3.106 34 Y HA 0.669 5.219 4.550 -0.000 0.000 0.438 34 Y C 0.848 176.787 175.900 0.066 0.000 1.222 34 Y CA -1.796 56.349 58.100 0.075 0.000 1.563 34 Y CB 0.050 38.553 38.460 0.072 0.000 1.450 34 Y HN 0.027 nan 8.280 nan 0.000 0.842 35 S N -0.283 115.570 115.700 0.255 0.000 2.550 35 S HA 0.484 4.954 4.470 -0.000 0.000 0.274 35 S C -0.745 173.933 174.600 0.129 0.000 1.110 35 S CA -0.012 58.277 58.200 0.148 0.000 1.013 35 S CB -0.102 63.157 63.200 0.098 0.000 1.152 35 S HN 1.312 nan 8.310 nan 0.000 0.450 36 G N 2.199 111.064 108.800 0.107 0.000 3.149 36 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.685 36 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.685 36 G C -0.767 174.187 174.900 0.090 0.000 1.589 36 G CA -0.148 45.000 45.100 0.080 0.000 1.187 36 G HN 1.666 nan 8.290 nan 0.000 0.604 37 V N 2.727 122.678 119.914 0.062 0.000 2.559 37 V HA 0.360 4.480 4.120 -0.000 0.000 0.289 37 V C 0.230 176.290 176.094 -0.057 0.000 1.036 37 V CA -0.378 61.948 62.300 0.043 0.000 0.887 37 V CB 1.490 33.388 31.823 0.125 0.000 1.022 37 V HN 1.044 nan 8.190 nan 0.000 0.442 38 E N 2.960 123.118 120.200 -0.069 0.000 2.343 38 E HA 0.619 4.969 4.350 -0.000 0.000 0.269 38 E C -1.266 175.198 176.600 -0.226 0.000 1.047 38 E CA -0.251 56.079 56.400 -0.117 0.000 0.874 38 E CB 2.051 31.726 29.700 -0.041 0.000 1.033 38 E HN 0.455 nan 8.360 nan 0.000 0.409 39 V N 4.104 123.846 119.914 -0.286 0.000 2.709 39 V HA 0.564 4.683 4.120 -0.000 0.000 0.308 39 V C -1.488 174.572 176.094 -0.057 0.000 1.062 39 V CA -0.611 61.520 62.300 -0.281 0.000 0.901 39 V CB 1.797 33.191 31.823 -0.715 0.000 1.003 39 V HN 0.726 nan 8.190 nan 0.000 0.425 40 R N 4.270 124.794 120.500 0.040 0.000 2.532 40 R HA 0.754 5.094 4.340 -0.000 0.000 0.297 40 R C -1.602 174.773 176.300 0.124 0.000 0.984 40 R CA -0.548 55.604 56.100 0.087 0.000 0.884 40 R CB 2.420 32.755 30.300 0.059 0.000 1.182 40 R HN 0.513 nan 8.270 nan 0.000 0.442 41 V N 2.444 122.444 119.914 0.142 0.000 2.350 41 V HA 0.338 4.458 4.120 -0.000 0.000 0.285 41 V C 0.306 176.452 176.094 0.087 0.000 1.014 41 V CA -0.569 61.825 62.300 0.156 0.000 0.831 41 V CB 1.496 33.486 31.823 0.279 0.000 1.000 41 V HN 0.775 nan 8.190 nan 0.000 0.433 42 T N 5.919 120.517 114.554 0.073 0.000 2.852 42 T HA 0.439 4.789 4.350 -0.000 0.000 0.281 42 T C -2.534 172.180 174.700 0.023 0.000 0.993 42 T CA -1.722 60.404 62.100 0.043 0.000 0.933 42 T CB 1.257 70.156 68.868 0.052 0.000 1.187 42 T HN 0.466 nan 8.240 nan 0.000 0.559 43 P HA 0.123 nan 4.420 nan 0.000 0.262 43 P C 0.146 177.506 177.300 0.100 0.000 1.199 43 P CA 0.602 63.740 63.100 0.062 0.000 0.763 43 P CB -0.156 31.581 31.700 0.062 0.000 0.790 44 T N 1.356 116.013 114.554 0.173 0.000 4.242 44 T HA -0.212 4.138 4.350 -0.000 0.000 0.327 44 T C -0.060 174.701 174.700 0.103 0.000 0.837 44 T CA 1.579 63.764 62.100 0.142 0.000 1.949 44 T CB -1.420 67.480 68.868 0.054 0.000 1.943 44 T HN 0.605 nan 8.240 nan 0.000 0.863 45 K N 0.559 121.027 120.400 0.113 0.000 2.532 45 K HA 0.589 4.909 4.320 -0.000 0.000 0.265 45 K C -0.564 176.126 176.600 0.150 0.000 0.948 45 K CA -0.658 55.701 56.287 0.121 0.000 0.842 45 K CB 2.088 34.658 32.500 0.116 0.000 1.392 45 K HN 0.170 nan 8.250 nan 0.000 0.436 46 T N -1.693 112.968 114.554 0.179 0.000 2.841 46 T HA 0.248 4.598 4.350 -0.000 0.000 0.285 46 T C 0.580 175.414 174.700 0.225 0.000 0.991 46 T CA -0.706 61.528 62.100 0.224 0.000 0.966 46 T CB 1.855 70.908 68.868 0.308 0.000 0.962 46 T HN 0.661 nan 8.240 nan 0.000 0.438 47 E N 2.817 123.145 120.200 0.214 0.000 2.047 47 E HA 0.027 4.377 4.350 -0.000 0.000 0.191 47 E C 0.343 177.105 176.600 0.272 0.000 0.987 47 E CA 1.025 57.578 56.400 0.255 0.000 0.799 47 E CB -0.505 29.287 29.700 0.153 0.000 0.752 47 E HN 0.773 nan 8.360 nan 0.000 0.449 48 V N 1.270 121.306 119.914 0.204 0.000 5.560 48 V HA -0.246 3.873 4.120 -0.000 0.000 0.297 48 V C -0.189 176.018 176.094 0.188 0.000 0.697 48 V CA 0.960 63.380 62.300 0.199 0.000 1.103 48 V CB -1.718 30.286 31.823 0.302 0.000 1.292 48 V HN 0.203 nan 8.190 nan 0.000 0.440 49 I N 5.194 125.843 120.570 0.132 0.000 2.321 49 I HA 0.575 4.745 4.170 -0.000 0.000 0.291 49 I C 0.284 176.462 176.117 0.102 0.000 0.998 49 I CA -0.412 60.965 61.300 0.128 0.000 1.227 49 I CB 1.474 39.528 38.000 0.091 0.000 1.368 49 I HN 0.425 nan 8.210 nan 0.000 0.466 50 I N 5.992 126.626 120.570 0.106 0.000 2.493 50 I HA 0.421 4.591 4.170 -0.000 0.000 0.298 50 I C 0.467 176.625 176.117 0.067 0.000 0.998 50 I CA -0.803 60.557 61.300 0.099 0.000 1.137 50 I CB 1.783 39.848 38.000 0.108 0.000 1.310 50 I HN 0.528 nan 8.210 nan 0.000 0.445 51 R N 3.665 124.204 120.500 0.065 0.000 2.893 51 R HA 0.478 4.818 4.340 -0.000 0.000 0.317 51 R C -0.150 176.172 176.300 0.037 0.000 1.239 51 R CA -0.275 55.853 56.100 0.047 0.000 1.128 51 R CB 0.563 30.891 30.300 0.047 0.000 1.377 51 R HN 0.693 nan 8.270 nan 0.000 0.583 52 A N -0.141 122.687 122.820 0.012 0.000 2.312 52 A HA 0.353 4.673 4.320 -0.000 0.000 0.328 52 A C 0.985 178.537 177.584 -0.053 0.000 1.158 52 A CA -0.549 51.479 52.037 -0.015 0.000 0.821 52 A CB 1.010 19.934 19.000 -0.126 0.000 1.170 52 A HN 0.164 nan 8.150 nan 0.000 0.490 53 T N 1.185 115.720 114.554 -0.032 0.000 2.812 53 T HA -0.051 4.299 4.350 -0.000 0.000 0.264 53 T C 1.430 176.078 174.700 -0.087 0.000 1.042 53 T CA 0.933 63.009 62.100 -0.040 0.000 1.140 53 T CB -0.094 68.768 68.868 -0.010 0.000 0.870 53 T HN 0.542 nan 8.240 nan 0.000 0.445 54 R N 1.513 121.943 120.500 -0.117 0.000 2.328 54 R HA 0.156 4.496 4.340 -0.000 0.000 0.206 54 R C 2.095 178.064 176.300 -0.550 0.000 0.990 54 R CA 0.141 56.129 56.100 -0.187 0.000 1.085 54 R CB -1.391 28.938 30.300 0.049 0.000 0.998 54 R HN 0.294 nan 8.270 nan 0.000 0.484 55 T N 0.707 114.986 114.554 -0.458 0.000 2.946 55 T HA -0.196 4.154 4.350 -0.000 0.000 0.271 55 T C 1.687 176.252 174.700 -0.224 0.000 1.104 55 T CA 1.298 63.169 62.100 -0.382 0.000 1.114 55 T CB 0.084 68.832 68.868 -0.199 0.000 0.867 55 T HN 0.397 nan 8.240 nan 0.000 0.513 56 Q N 0.208 119.912 119.800 -0.159 0.000 2.061 56 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 56 Q C 1.851 177.814 176.000 -0.062 0.000 0.984 56 Q CA 2.020 57.772 55.803 -0.084 0.000 0.846 56 Q CB -0.076 28.632 28.738 -0.051 0.000 0.902 56 Q HN 0.575 nan 8.270 nan 0.000 0.421 57 D N -0.068 120.298 120.400 -0.057 0.000 2.092 57 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 57 D C 1.940 178.267 176.300 0.045 0.000 0.994 57 D CA 1.481 55.498 54.000 0.027 0.000 0.828 57 D CB -0.392 40.492 40.800 0.141 0.000 0.963 57 D HN 0.240 nan 8.370 nan 0.000 0.450 58 V N 0.622 120.540 119.914 0.006 0.000 2.343 58 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 58 V C 1.153 177.251 176.094 0.007 0.000 1.051 58 V CA 1.121 63.448 62.300 0.044 0.000 1.036 58 V CB -0.130 31.738 31.823 0.075 0.000 0.654 58 V HN -0.070 nan 8.190 nan 0.000 0.451 59 L N -0.157 121.047 121.223 -0.032 0.000 2.682 59 L HA 0.698 5.038 4.340 -0.000 0.000 0.209 59 L C 1.244 178.105 176.870 -0.016 0.000 1.195 59 L CA 1.237 56.060 54.840 -0.027 0.000 0.869 59 L CB 0.210 42.243 42.059 -0.042 0.000 1.599 59 L HN 0.290 nan 8.230 nan 0.000 0.518 60 G N -0.900 107.890 108.800 -0.017 0.000 2.665 60 G HA2 0.027 3.987 3.960 -0.000 0.000 0.220 60 G HA3 0.027 3.987 3.960 -0.000 0.000 0.220 60 G C -0.104 174.790 174.900 -0.011 0.000 1.002 60 G CA 0.024 45.116 45.100 -0.012 0.000 0.893 60 G HN 0.609 nan 8.290 nan 0.000 0.586 61 E N -0.823 119.368 120.200 -0.016 0.000 8.683 61 E HA -0.282 4.068 4.350 -0.000 0.000 0.467 61 E C 1.369 177.962 176.600 -0.012 0.000 1.143 61 E CA 0.622 57.012 56.400 -0.016 0.000 1.985 61 E CB -0.303 29.388 29.700 -0.014 0.000 1.008 61 E HN 0.319 nan 8.360 nan 0.000 0.308 62 N N 0.766 119.458 118.700 -0.012 0.000 1.157 62 N HA -0.429 4.311 4.740 -0.000 0.000 0.144 62 N C 1.489 176.995 175.510 -0.007 0.000 0.254 62 N CA 3.091 56.135 53.050 -0.010 0.000 1.087 62 N CB -1.690 36.792 38.487 -0.008 0.000 1.517 62 N HN 1.044 nan 8.380 nan 0.000 0.515 63 G N 1.632 110.429 108.800 -0.005 0.000 2.740 63 G HA2 -0.447 3.513 3.960 -0.000 0.000 0.365 63 G HA3 -0.447 3.513 3.960 -0.000 0.000 0.365 63 G C 0.971 175.870 174.900 -0.001 0.000 1.135 63 G CA 3.690 48.789 45.100 -0.002 0.000 0.948 63 G HN 0.965 nan 8.290 nan 0.000 0.629 64 R N -2.563 117.938 120.500 0.001 0.000 2.357 64 R HA 0.253 4.593 4.340 -0.000 0.000 0.094 64 R C 2.002 178.305 176.300 0.006 0.000 0.858 64 R CA 0.578 56.680 56.100 0.003 0.000 2.620 64 R CB -0.376 29.927 30.300 0.005 0.000 1.431 64 R HN 0.378 nan 8.270 nan 0.000 0.514 65 R N 1.970 122.475 120.500 0.009 0.000 2.083 65 R HA 0.068 4.408 4.340 -0.000 0.000 0.237 65 R C 2.103 178.415 176.300 0.020 0.000 1.137 65 R CA 2.172 58.283 56.100 0.018 0.000 0.951 65 R CB -0.570 29.742 30.300 0.020 0.000 0.851 65 R HN 0.469 nan 8.270 nan 0.000 0.434 66 I N 0.160 120.733 120.570 0.006 0.000 2.226 66 I HA -0.322 3.848 4.170 -0.000 0.000 0.245 66 I C 1.813 177.933 176.117 0.004 0.000 1.100 66 I CA 1.656 62.955 61.300 -0.003 0.000 1.374 66 I CB -0.279 37.707 38.000 -0.024 0.000 1.057 66 I HN 0.313 nan 8.210 nan 0.000 0.413 67 N N 0.835 119.536 118.700 0.001 0.000 2.120 67 N HA -0.265 4.475 4.740 -0.000 0.000 0.188 67 N C 1.821 177.342 175.510 0.018 0.000 1.024 67 N CA 1.586 54.639 53.050 0.006 0.000 0.852 67 N CB -0.135 38.352 38.487 0.000 0.000 1.003 67 N HN 0.522 nan 8.380 nan 0.000 0.424 68 E N 0.593 120.805 120.200 0.020 0.000 2.072 68 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 68 E C 2.139 178.753 176.600 0.023 0.000 0.985 68 E CA 0.601 57.013 56.400 0.019 0.000 0.801 68 E CB 0.078 29.791 29.700 0.021 0.000 0.750 68 E HN 0.330 nan 8.360 nan 0.000 0.452 69 L N 0.560 121.808 121.223 0.042 0.000 2.093 69 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 69 L C 2.947 179.838 176.870 0.035 0.000 1.085 69 L CA 1.598 56.468 54.840 0.049 0.000 0.755 69 L CB -1.087 41.034 42.059 0.103 0.000 0.904 69 L HN 0.317 nan 8.230 nan 0.000 0.435 70 T N -1.426 113.162 114.554 0.057 0.000 2.701 70 T HA -0.222 4.128 4.350 -0.000 0.000 0.263 70 T C 1.943 176.667 174.700 0.040 0.000 1.040 70 T CA 0.923 63.066 62.100 0.072 0.000 1.147 70 T CB -0.687 68.241 68.868 0.099 0.000 0.865 70 T HN 0.207 nan 8.240 nan 0.000 0.426 71 L N 0.306 121.545 121.223 0.026 0.000 2.127 71 L HA 0.013 4.353 4.340 -0.000 0.000 0.211 71 L C 2.744 179.611 176.870 -0.005 0.000 1.089 71 L CA 1.052 55.900 54.840 0.014 0.000 0.757 71 L CB -0.427 41.637 42.059 0.009 0.000 0.899 71 L HN 0.340 nan 8.230 nan 0.000 0.434 72 L N -1.265 119.947 121.223 -0.018 0.000 2.079 72 L HA -0.270 4.070 4.340 -0.000 0.000 0.210 72 L C 2.408 179.226 176.870 -0.088 0.000 1.081 72 L CA 1.143 55.955 54.840 -0.048 0.000 0.752 72 L CB -0.381 41.649 42.059 -0.048 0.000 0.896 72 L HN 0.137 nan 8.230 nan 0.000 0.433 73 V N -1.005 118.849 119.914 -0.099 0.000 2.392 73 V HA -0.321 3.799 4.120 -0.000 0.000 0.249 73 V C 2.390 178.471 176.094 -0.021 0.000 1.059 73 V CA 1.576 63.803 62.300 -0.121 0.000 1.051 73 V CB -0.546 31.216 31.823 -0.102 0.000 0.658 73 V HN 0.425 nan 8.190 nan 0.000 0.455 74 Q N 0.643 120.450 119.800 0.011 0.000 2.135 74 Q HA -0.197 4.143 4.340 -0.000 0.000 0.204 74 Q C 2.293 178.309 176.000 0.028 0.000 0.981 74 Q CA 1.699 57.526 55.803 0.039 0.000 0.856 74 Q CB -0.359 28.400 28.738 0.035 0.000 0.902 74 Q HN 0.763 nan 8.270 nan 0.000 0.425 75 K N -0.254 120.139 120.400 -0.011 0.000 2.057 75 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 75 K C 2.089 178.680 176.600 -0.015 0.000 1.049 75 K CA 1.353 57.626 56.287 -0.023 0.000 0.931 75 K CB -0.266 32.198 32.500 -0.061 0.000 0.714 75 K HN -0.007 nan 8.250 nan 0.000 0.440 76 R N 0.778 121.264 120.500 -0.023 0.000 2.082 76 R HA -0.049 4.291 4.340 -0.000 0.000 0.228 76 R C -0.081 176.294 176.300 0.125 0.000 1.140 76 R CA 1.519 57.602 56.100 -0.028 0.000 0.920 76 R CB -0.169 30.038 30.300 -0.155 0.000 0.828 76 R HN 0.270 nan 8.270 nan 0.000 0.430 77 F N 0.755 120.742 119.950 0.062 0.000 3.482 77 F HA 0.237 4.764 4.527 -0.000 0.000 0.383 77 F C -1.599 174.332 175.800 0.218 0.000 1.242 77 F CA -0.081 58.004 58.000 0.140 0.000 1.339 77 F CB 0.497 39.597 39.000 0.167 0.000 1.855 77 F HN 0.413 nan 8.300 nan 0.000 0.731 78 K N 3.088 123.570 120.400 0.136 0.000 10.662 78 K HA 0.082 4.402 4.320 -0.000 0.000 1.180 78 K C -2.688 174.021 176.600 0.182 0.000 0.925 78 K CA -0.843 55.550 56.287 0.175 0.000 0.696 78 K CB -0.633 32.018 32.500 0.251 0.000 1.309 78 K HN 0.475 nan 8.250 nan 0.000 0.481 79 Y N 1.258 121.536 120.300 -0.036 0.000 2.390 79 Y HA 0.558 5.108 4.550 -0.000 0.000 0.324 79 Y C -1.112 174.744 175.900 -0.074 0.000 1.151 79 Y CA 0.738 58.777 58.100 -0.102 0.000 1.053 79 Y CB 2.078 40.444 38.460 -0.155 0.000 1.277 79 Y HN 1.590 nan 8.280 nan 0.000 0.432 80 A N 5.077 127.732 122.820 -0.274 0.000 2.435 80 A HA 0.016 4.336 4.320 -0.000 0.000 0.686 80 A C -2.826 174.650 177.584 -0.180 0.000 0.138 80 A CA -0.436 51.360 52.037 -0.402 0.000 0.024 80 A CB -1.520 17.110 19.000 -0.616 0.000 3.974 80 A HN 0.558 nan 8.150 nan 0.000 0.548 81 P HA 0.451 nan 4.420 nan 0.000 0.261 81 P C 0.486 177.740 177.300 -0.076 0.000 1.203 81 P CA 1.435 64.477 63.100 -0.097 0.000 0.767 81 P CB 0.413 32.058 31.700 -0.091 0.000 0.785 82 G N 0.861 109.634 108.800 -0.044 0.000 2.328 82 G HA2 0.367 4.327 3.960 -0.000 0.000 0.295 82 G HA3 0.367 4.327 3.960 -0.000 0.000 0.295 82 G C -1.390 173.505 174.900 -0.008 0.000 1.413 82 G CA -0.443 44.643 45.100 -0.024 0.000 0.817 82 G HN 0.561 nan 8.290 nan 0.000 0.546 83 T N -0.811 113.745 114.554 0.002 0.000 2.893 83 T HA 0.783 5.133 4.350 -0.000 0.000 0.279 83 T C -0.026 174.690 174.700 0.025 0.000 0.991 83 T CA -0.548 61.558 62.100 0.010 0.000 0.950 83 T CB 0.909 69.780 68.868 0.004 0.000 1.223 83 T HN 0.619 nan 8.240 nan 0.000 0.585 84 I N 0.140 120.726 120.570 0.026 0.000 3.516 84 I HA 0.721 4.891 4.170 -0.000 0.000 0.307 84 I C -1.531 174.599 176.117 0.023 0.000 1.157 84 I CA -0.925 60.402 61.300 0.045 0.000 0.983 84 I CB 2.232 40.267 38.000 0.059 0.000 1.351 84 I HN 0.449 nan 8.210 nan 0.000 0.484 85 V N 2.379 122.309 119.914 0.026 0.000 3.159 85 V HA 0.613 4.732 4.120 -0.000 0.000 0.308 85 V C -1.082 174.944 176.094 -0.113 0.000 1.190 85 V CA -0.738 61.521 62.300 -0.067 0.000 1.037 85 V CB 2.329 34.140 31.823 -0.020 0.000 1.060 85 V HN 0.617 nan 8.190 nan 0.000 0.437 86 L N 1.413 122.424 121.223 -0.353 0.000 2.466 86 L HA 0.788 5.128 4.340 -0.000 0.000 0.258 86 L C -2.156 174.355 176.870 -0.598 0.000 0.973 86 L CA -0.189 54.499 54.840 -0.253 0.000 0.826 86 L CB 2.490 44.492 42.059 -0.095 0.000 1.372 86 L HN 0.663 nan 8.230 nan 0.000 0.409 87 Y N 2.440 122.767 120.300 0.044 0.000 2.477 87 Y HA 0.781 5.331 4.550 -0.000 0.000 0.347 87 Y C 0.250 176.165 175.900 0.025 0.000 0.981 87 Y CA -0.425 57.693 58.100 0.030 0.000 1.033 87 Y CB 2.244 40.721 38.460 0.029 0.000 1.245 87 Y HN 0.713 nan 8.280 nan 0.000 0.455 88 A N 1.942 124.827 122.820 0.107 0.000 2.293 88 A HA 0.771 5.091 4.320 -0.000 0.000 0.302 88 A C -0.650 176.987 177.584 0.088 0.000 1.119 88 A CA -0.261 51.816 52.037 0.066 0.000 0.823 88 A CB 1.208 20.222 19.000 0.023 0.000 1.097 88 A HN 0.702 nan 8.150 nan 0.000 0.491 89 E N -0.365 119.869 120.200 0.057 0.000 2.449 89 E HA 0.502 4.852 4.350 -0.000 0.000 0.278 89 E C -0.068 176.550 176.600 0.030 0.000 0.992 89 E CA -0.633 55.798 56.400 0.050 0.000 0.807 89 E CB 1.080 30.814 29.700 0.057 0.000 1.350 89 E HN 0.563 nan 8.360 nan 0.000 0.462 90 R N -0.228 120.287 120.500 0.026 0.000 2.221 90 R HA 0.638 4.978 4.340 -0.000 0.000 0.157 90 R C -0.022 176.291 176.300 0.021 0.000 0.876 90 R CA -0.130 55.981 56.100 0.019 0.000 1.500 90 R CB -0.780 29.530 30.300 0.017 0.000 1.353 90 R HN 0.435 nan 8.270 nan 0.000 0.598 91 V N -1.597 118.328 119.914 0.019 0.000 3.012 91 V HA 0.444 4.564 4.120 -0.000 0.000 0.307 91 V C -1.075 175.029 176.094 0.017 0.000 1.166 91 V CA -1.096 61.216 62.300 0.019 0.000 0.974 91 V CB 2.510 34.344 31.823 0.018 0.000 1.040 91 V HN 0.342 nan 8.190 nan 0.000 0.428 92 Q N 1.926 121.735 119.800 0.016 0.000 2.607 92 Q HA 0.375 4.714 4.340 -0.000 0.000 0.247 92 Q C -1.351 174.654 176.000 0.008 0.000 1.033 92 Q CA -0.117 55.695 55.803 0.015 0.000 0.769 92 Q CB 0.971 29.722 28.738 0.022 0.000 1.169 92 Q HN 1.042 nan 8.270 nan 0.000 0.508 93 D N 1.284 121.687 120.400 0.006 0.000 5.167 93 D HA -0.192 4.448 4.640 -0.000 0.000 0.237 93 D C 1.110 177.406 176.300 -0.006 0.000 1.278 93 D CA 0.724 54.724 54.000 0.000 0.000 1.266 93 D CB 0.102 40.899 40.800 -0.005 0.000 0.704 93 D HN 0.693 nan 8.370 nan 0.000 0.350 94 R N 1.865 122.366 120.500 0.002 0.000 2.152 94 R HA -0.064 4.276 4.340 -0.000 0.000 0.232 94 R C 2.044 178.340 176.300 -0.007 0.000 1.117 94 R CA 1.637 57.740 56.100 0.005 0.000 0.981 94 R CB -0.459 29.852 30.300 0.017 0.000 0.870 94 R HN 0.376 nan 8.270 nan 0.000 0.451 95 G N 2.407 111.196 108.800 -0.018 0.000 2.480 95 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.216 95 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.216 95 G C 1.535 176.394 174.900 -0.069 0.000 1.200 95 G CA 1.123 46.205 45.100 -0.031 0.000 0.782 95 G HN 0.229 nan 8.290 nan 0.000 0.554 96 L N -0.293 120.851 121.223 -0.131 0.000 2.129 96 L HA 0.045 4.385 4.340 -0.000 0.000 0.212 96 L C 1.292 178.097 176.870 -0.107 0.000 1.087 96 L CA 1.005 55.728 54.840 -0.194 0.000 0.757 96 L CB -0.301 41.529 42.059 -0.383 0.000 0.896 96 L HN 0.302 nan 8.230 nan 0.000 0.434 97 S N -2.306 113.362 115.700 -0.055 0.000 2.543 97 S HA 0.762 5.232 4.470 -0.000 0.000 0.274 97 S C -1.042 173.558 174.600 0.001 0.000 1.149 97 S CA -0.122 58.065 58.200 -0.021 0.000 0.866 97 S CB 1.607 64.801 63.200 -0.011 0.000 1.111 97 S HN 0.277 nan 8.310 nan 0.000 0.457 98 A N 1.449 124.280 122.820 0.017 0.000 3.168 98 A HA 0.741 5.061 4.320 -0.000 0.000 0.286 98 A C -0.227 177.382 177.584 0.042 0.000 1.026 98 A CA 0.158 52.217 52.037 0.037 0.000 0.563 98 A CB -0.391 18.631 19.000 0.036 0.000 1.586 98 A HN 1.888 nan 8.150 nan 0.000 0.741 99 V N -4.912 115.034 119.914 0.053 0.000 3.093 99 V HA 0.534 4.654 4.120 -0.000 0.000 0.251 99 V C 1.749 177.873 176.094 0.051 0.000 1.719 99 V CA 1.509 63.836 62.300 0.046 0.000 1.026 99 V CB -0.320 31.534 31.823 0.052 0.000 0.926 99 V HN 2.233 nan 8.190 nan 0.000 0.396 100 A N 0.822 123.690 122.820 0.080 0.000 1.933 100 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 100 A C 2.120 179.747 177.584 0.072 0.000 1.175 100 A CA 2.566 54.660 52.037 0.096 0.000 0.628 100 A CB -0.545 18.513 19.000 0.096 0.000 0.814 100 A HN 0.693 nan 8.150 nan 0.000 0.444 101 Q N 0.352 120.183 119.800 0.050 0.000 2.096 101 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 101 Q C 1.964 177.984 176.000 0.032 0.000 0.982 101 Q CA 2.423 58.252 55.803 0.042 0.000 0.850 101 Q CB -0.717 28.039 28.738 0.030 0.000 0.901 101 Q HN 0.534 nan 8.270 nan 0.000 0.422 102 A N 0.395 123.223 122.820 0.014 0.000 1.873 102 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 102 A C 2.014 179.574 177.584 -0.040 0.000 1.186 102 A CA 1.520 53.548 52.037 -0.015 0.000 0.616 102 A CB -0.537 18.447 19.000 -0.028 0.000 0.823 102 A HN 0.390 nan 8.150 nan 0.000 0.442 103 E N 0.557 120.733 120.200 -0.039 0.000 2.150 103 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 103 E C 2.472 179.060 176.600 -0.020 0.000 0.985 103 E CA 1.396 57.721 56.400 -0.125 0.000 0.814 103 E CB -0.426 29.223 29.700 -0.084 0.000 0.752 103 E HN 0.767 nan 8.360 nan 0.000 0.466 104 S N 0.771 116.546 115.700 0.125 0.000 2.368 104 S HA -0.138 4.332 4.470 -0.000 0.000 0.224 104 S C 2.120 176.806 174.600 0.143 0.000 1.029 104 S CA 1.116 59.436 58.200 0.200 0.000 0.988 104 S CB -0.335 62.941 63.200 0.126 0.000 0.838 104 S HN 0.175 nan 8.310 nan 0.000 0.462 105 M N 1.605 121.247 119.600 0.071 0.000 2.159 105 M HA -0.069 4.411 4.480 -0.000 0.000 0.263 105 M C 2.363 178.668 176.300 0.008 0.000 1.063 105 M CA 1.813 57.139 55.300 0.044 0.000 1.110 105 M CB -0.218 32.397 32.600 0.025 0.000 1.374 105 M HN 0.424 nan 8.290 nan 0.000 0.411 106 K N -0.126 120.235 120.400 -0.066 0.000 2.057 106 K HA -0.166 4.154 4.320 -0.000 0.000 0.207 106 K C 1.565 178.094 176.600 -0.118 0.000 1.049 106 K CA 1.779 57.974 56.287 -0.153 0.000 0.931 106 K CB -0.331 31.975 32.500 -0.323 0.000 0.714 106 K HN 0.351 nan 8.250 nan 0.000 0.440 107 F N 1.168 121.123 119.950 0.010 0.000 2.234 107 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 107 F C 2.216 178.021 175.800 0.008 0.000 1.087 107 F CA 0.565 58.571 58.000 0.009 0.000 1.340 107 F CB 0.151 39.157 39.000 0.011 0.000 1.031 107 F HN -0.048 nan 8.300 nan 0.000 0.500 108 K N 0.442 120.950 120.400 0.180 0.000 2.103 108 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 108 K C 1.841 178.480 176.600 0.064 0.000 1.052 108 K CA 0.833 57.183 56.287 0.104 0.000 0.945 108 K CB -0.796 31.754 32.500 0.083 0.000 0.722 108 K HN 0.338 nan 8.250 nan 0.000 0.443 109 L N 1.208 122.455 121.223 0.040 0.000 2.633 109 L HA -0.058 4.282 4.340 -0.000 0.000 0.235 109 L C 1.844 178.724 176.870 0.017 0.000 1.163 109 L CA 0.207 55.054 54.840 0.012 0.000 0.859 109 L CB -0.468 41.581 42.059 -0.015 0.000 0.973 109 L HN 0.073 nan 8.230 nan 0.000 0.451 110 L N -0.586 120.665 121.223 0.047 0.000 2.040 110 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 110 L C 2.108 179.004 176.870 0.042 0.000 1.186 110 L CA 0.962 55.832 54.840 0.050 0.000 1.017 110 L CB -0.648 41.470 42.059 0.099 0.000 1.011 110 L HN 0.141 nan 8.230 nan 0.000 0.561 111 N N -0.662 118.069 118.700 0.052 0.000 2.205 111 N HA -0.043 4.697 4.740 -0.000 0.000 0.186 111 N C 0.481 176.007 175.510 0.026 0.000 1.015 111 N CA 1.338 54.409 53.050 0.036 0.000 0.862 111 N CB 0.159 38.668 38.487 0.037 0.000 0.986 111 N HN 0.619 nan 8.380 nan 0.000 0.429 112 G N -1.551 107.266 108.800 0.029 0.000 2.280 112 G HA2 0.291 4.251 3.960 -0.000 0.000 0.277 112 G HA3 0.291 4.251 3.960 -0.000 0.000 0.277 112 G C -1.559 173.353 174.900 0.019 0.000 1.288 112 G CA -0.395 44.716 45.100 0.017 0.000 1.075 112 G HN 0.926 nan 8.290 nan 0.000 0.480 113 L N -2.410 118.818 121.223 0.008 0.000 3.787 113 L HA 0.623 4.963 4.340 -0.000 0.000 0.191 113 L C 0.245 177.109 176.870 -0.010 0.000 1.023 113 L CA 0.668 55.512 54.840 0.005 0.000 1.043 113 L CB -0.190 41.878 42.059 0.015 0.000 1.357 113 L HN 2.835 nan 8.230 nan 0.000 0.383 114 A N 2.068 124.878 122.820 -0.016 0.000 2.537 114 A HA 0.258 4.578 4.320 -0.000 0.000 0.260 114 A C 1.145 178.689 177.584 -0.066 0.000 1.082 114 A CA 0.872 52.885 52.037 -0.039 0.000 0.765 114 A CB -0.404 18.573 19.000 -0.037 0.000 1.019 114 A HN 0.996 nan 8.150 nan 0.000 0.507 115 I N 1.855 122.376 120.570 -0.083 0.000 2.252 115 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 115 I C 2.391 178.395 176.117 -0.189 0.000 1.102 115 I CA 1.443 62.680 61.300 -0.105 0.000 1.385 115 I CB -0.000 37.947 38.000 -0.087 0.000 1.064 115 I HN 0.800 nan 8.210 nan 0.000 0.414 116 R N 0.562 120.913 120.500 -0.248 0.000 2.096 116 R HA -0.199 4.141 4.340 -0.000 0.000 0.235 116 R C 2.349 178.242 176.300 -0.679 0.000 1.127 116 R CA 1.481 57.286 56.100 -0.492 0.000 0.968 116 R CB -0.441 29.627 30.300 -0.387 0.000 0.861 116 R HN 0.228 nan 8.270 nan 0.000 0.440 117 R N 0.127 120.451 120.500 -0.294 0.000 2.081 117 R HA 0.026 4.366 4.340 -0.000 0.000 0.235 117 R C 1.853 178.104 176.300 -0.081 0.000 1.131 117 R CA 1.901 57.938 56.100 -0.106 0.000 0.960 117 R CB -0.811 29.480 30.300 -0.014 0.000 0.856 117 R HN 0.243 nan 8.270 nan 0.000 0.436 118 A N 0.296 123.061 122.820 -0.091 0.000 1.933 118 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 118 A C 2.386 179.945 177.584 -0.043 0.000 1.175 118 A CA 1.744 53.762 52.037 -0.032 0.000 0.628 118 A CB -1.037 17.949 19.000 -0.023 0.000 0.814 118 A HN 0.511 nan 8.150 nan 0.000 0.444 119 A N -1.109 121.625 122.820 -0.144 0.000 1.877 119 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 119 A C 2.087 179.647 177.584 -0.039 0.000 1.186 119 A CA 1.628 53.590 52.037 -0.125 0.000 0.620 119 A CB -0.788 18.060 19.000 -0.254 0.000 0.822 119 A HN 0.551 nan 8.150 nan 0.000 0.443 120 Y N 0.104 120.288 120.300 -0.193 0.000 2.200 120 Y HA -0.004 4.546 4.550 -0.000 0.000 0.290 120 Y C 2.804 178.620 175.900 -0.140 0.000 1.137 120 Y CA 0.367 58.322 58.100 -0.242 0.000 1.163 120 Y CB -1.348 36.933 38.460 -0.298 0.000 0.988 120 Y HN 0.288 nan 8.280 nan 0.000 0.518 121 G N -0.510 108.315 108.800 0.042 0.000 2.402 121 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 121 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 121 G C 1.812 176.579 174.900 -0.223 0.000 1.162 121 G CA 1.315 46.344 45.100 -0.120 0.000 0.777 121 G HN 0.290 nan 8.290 nan 0.000 0.539 122 V N 0.425 120.359 119.914 0.033 0.000 2.427 122 V HA -0.125 3.995 4.120 -0.000 0.000 0.248 122 V C 2.990 179.146 176.094 0.104 0.000 1.051 122 V CA 1.210 63.602 62.300 0.154 0.000 1.048 122 V CB -0.121 31.795 31.823 0.156 0.000 0.666 122 V HN 0.233 nan 8.190 nan 0.000 0.456 123 V N -0.143 119.822 119.914 0.086 0.000 2.427 123 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 123 V C 2.607 178.723 176.094 0.037 0.000 1.051 123 V CA 2.060 64.424 62.300 0.107 0.000 1.048 123 V CB -0.748 31.215 31.823 0.232 0.000 0.666 123 V HN 0.456 nan 8.190 nan 0.000 0.456 124 R N -1.169 119.280 120.500 -0.085 0.000 2.096 124 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 124 R C 2.344 178.523 176.300 -0.202 0.000 1.127 124 R CA 1.833 57.824 56.100 -0.181 0.000 0.968 124 R CB -0.287 29.816 30.300 -0.329 0.000 0.861 124 R HN 0.538 nan 8.270 nan 0.000 0.440 125 Y N 0.069 120.404 120.300 0.058 0.000 2.092 125 Y HA -0.192 4.358 4.550 -0.000 0.000 0.282 125 Y C 2.466 178.389 175.900 0.039 0.000 1.126 125 Y CA 1.193 59.319 58.100 0.043 0.000 1.111 125 Y CB -0.941 37.543 38.460 0.040 0.000 0.987 125 Y HN -0.191 nan 8.280 nan 0.000 0.489 126 V N -0.506 119.518 119.914 0.184 0.000 2.490 126 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 126 V C 2.290 178.429 176.094 0.075 0.000 1.061 126 V CA 1.573 63.942 62.300 0.115 0.000 1.064 126 V CB -0.734 31.141 31.823 0.086 0.000 0.670 126 V HN 0.366 nan 8.190 nan 0.000 0.461 127 M N -0.181 119.457 119.600 0.063 0.000 2.229 127 M HA -0.137 4.342 4.480 -0.000 0.000 0.264 127 M C 2.209 178.536 176.300 0.046 0.000 1.063 127 M CA 1.521 56.851 55.300 0.050 0.000 1.114 127 M CB -1.036 31.590 32.600 0.044 0.000 1.387 127 M HN 0.528 nan 8.290 nan 0.000 0.420 128 E N 0.160 120.390 120.200 0.050 0.000 2.110 128 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 128 E C 1.364 177.996 176.600 0.054 0.000 0.988 128 E CA 1.232 57.663 56.400 0.052 0.000 0.804 128 E CB 0.234 29.978 29.700 0.073 0.000 0.745 128 E HN 0.363 nan 8.360 nan 0.000 0.458 129 S N -0.650 115.087 115.700 0.062 0.000 2.660 129 S HA 0.183 4.653 4.470 -0.000 0.000 0.223 129 S C 0.830 175.450 174.600 0.033 0.000 0.963 129 S CA 0.348 58.578 58.200 0.050 0.000 0.932 129 S CB 0.618 63.852 63.200 0.058 0.000 0.775 129 S HN 0.596 nan 8.310 nan 0.000 0.531 130 G N 1.210 110.030 108.800 0.032 0.000 3.146 130 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.242 130 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.242 130 G C 0.793 175.706 174.900 0.021 0.000 1.853 130 G CA 0.392 45.505 45.100 0.021 0.000 1.465 130 G HN 1.260 nan 8.290 nan 0.000 0.537 131 A N -1.085 121.740 122.820 0.008 0.000 3.292 131 A HA -0.327 3.993 4.320 -0.000 0.000 0.241 131 A C 1.707 179.293 177.584 0.003 0.000 0.569 131 A CA 3.355 55.395 52.037 0.005 0.000 1.149 131 A CB -1.997 17.019 19.000 0.026 0.000 1.321 131 A HN 2.238 nan 8.150 nan 0.000 0.679 132 K N -3.322 117.085 120.400 0.012 0.000 3.564 132 K HA -0.239 4.081 4.320 -0.000 0.000 0.278 132 K C 0.746 177.433 176.600 0.145 0.000 1.048 132 K CA 1.975 58.273 56.287 0.018 0.000 1.109 132 K CB -1.858 30.557 32.500 -0.143 0.000 1.405 132 K HN 2.479 nan 8.250 nan 0.000 0.452 133 G N -0.127 108.734 108.800 0.102 0.000 2.716 133 G HA2 0.476 4.436 3.960 -0.000 0.000 0.299 133 G HA3 0.476 4.436 3.960 -0.000 0.000 0.299 133 G C -1.781 173.155 174.900 0.061 0.000 1.450 133 G CA 0.021 45.187 45.100 0.108 0.000 0.968 133 G HN 0.215 nan 8.290 nan 0.000 0.566 134 C N 1.445 120.772 119.300 0.046 0.000 2.686 134 C HA 0.861 5.321 4.460 -0.000 0.000 0.318 134 C C -0.766 174.247 174.990 0.038 0.000 1.160 134 C CA -0.527 58.518 59.018 0.046 0.000 1.396 134 C CB 1.278 29.055 27.740 0.061 0.000 1.924 134 C HN 0.923 nan 8.230 nan 0.000 0.471 135 E N 3.933 124.157 120.200 0.039 0.000 2.246 135 E HA 0.696 5.046 4.350 -0.000 0.000 0.266 135 E C -1.654 174.976 176.600 0.051 0.000 0.880 135 E CA -0.386 56.035 56.400 0.035 0.000 0.762 135 E CB 1.943 31.648 29.700 0.008 0.000 1.180 135 E HN 0.580 nan 8.360 nan 0.000 0.416 136 V N 4.294 124.259 119.914 0.085 0.000 2.581 136 V HA 0.543 4.663 4.120 -0.000 0.000 0.303 136 V C -0.299 175.830 176.094 0.058 0.000 1.041 136 V CA -0.658 61.686 62.300 0.073 0.000 0.907 136 V CB 1.672 33.551 31.823 0.094 0.000 0.994 136 V HN 0.558 nan 8.190 nan 0.000 0.442 137 V N 2.801 122.725 119.914 0.016 0.000 2.841 137 V HA 0.909 5.029 4.120 -0.000 0.000 0.310 137 V C -1.103 174.978 176.094 -0.022 0.000 1.090 137 V CA -0.598 61.703 62.300 0.001 0.000 0.930 137 V CB 1.973 33.785 31.823 -0.017 0.000 1.014 137 V HN 0.524 nan 8.190 nan 0.000 0.425 138 V N 2.736 122.634 119.914 -0.028 0.000 2.709 138 V HA 0.607 4.727 4.120 -0.000 0.000 0.308 138 V C 0.494 176.563 176.094 -0.043 0.000 1.062 138 V CA -0.130 62.144 62.300 -0.043 0.000 0.901 138 V CB 1.862 33.654 31.823 -0.053 0.000 1.003 138 V HN 1.253 nan 8.190 nan 0.000 0.425 139 S N 2.966 118.638 115.700 -0.048 0.000 2.563 139 S HA 0.355 4.825 4.470 -0.000 0.000 0.284 139 S C 0.708 175.289 174.600 -0.033 0.000 1.331 139 S CA 0.317 58.493 58.200 -0.040 0.000 1.047 139 S CB 0.642 63.818 63.200 -0.041 0.000 0.859 139 S HN 1.317 nan 8.310 nan 0.000 0.514 140 G N 1.712 110.496 108.800 -0.025 0.000 2.544 140 G HA2 0.416 4.376 3.960 -0.000 0.000 0.242 140 G HA3 0.416 4.376 3.960 -0.000 0.000 0.242 140 G C -0.210 174.678 174.900 -0.019 0.000 1.247 140 G CA -0.505 44.582 45.100 -0.021 0.000 0.840 140 G HN 0.925 nan 8.290 nan 0.000 0.578 141 K N -0.510 119.879 120.400 -0.019 0.000 2.758 141 K HA -0.115 4.205 4.320 -0.000 0.000 0.193 141 K C -0.072 176.515 176.600 -0.020 0.000 1.338 141 K CA -0.190 56.088 56.287 -0.016 0.000 0.625 141 K CB -1.577 30.915 32.500 -0.013 0.000 2.545 141 K HN 0.390 nan 8.250 nan 0.000 0.592 142 L N 1.281 122.489 121.223 -0.025 0.000 2.367 142 L HA 0.287 4.627 4.340 -0.000 0.000 0.275 142 L C 1.419 178.274 176.870 -0.025 0.000 1.129 142 L CA 0.035 54.857 54.840 -0.031 0.000 0.839 142 L CB 0.626 42.660 42.059 -0.042 0.000 1.133 142 L HN 0.292 nan 8.230 nan 0.000 0.453 143 R N 3.368 123.854 120.500 -0.024 0.000 3.953 143 R HA -0.268 4.072 4.340 -0.000 0.000 0.340 143 R C 0.666 176.958 176.300 -0.013 0.000 1.195 143 R CA 0.661 56.751 56.100 -0.018 0.000 0.929 143 R CB -1.180 29.109 30.300 -0.018 0.000 1.402 143 R HN 1.055 nan 8.270 nan 0.000 0.540 144 A N -3.611 119.201 122.820 -0.013 0.000 2.905 144 A HA -0.184 4.136 4.320 -0.000 0.000 0.260 144 A C 0.977 178.555 177.584 -0.009 0.000 1.398 144 A CA 1.967 53.998 52.037 -0.010 0.000 0.840 144 A CB -2.021 16.974 19.000 -0.007 0.000 1.059 144 A HN 1.056 nan 8.150 nan 0.000 0.647 145 A N 0.010 122.824 122.820 -0.011 0.000 3.272 145 A HA 0.642 4.962 4.320 -0.000 0.000 0.201 145 A C 1.332 178.911 177.584 -0.008 0.000 2.039 145 A CA 1.106 53.138 52.037 -0.009 0.000 0.955 145 A CB -0.146 18.847 19.000 -0.011 0.000 1.292 145 A HN 1.378 nan 8.150 nan 0.000 0.453 146 R N -1.412 119.083 120.500 -0.009 0.000 2.647 146 R HA 0.781 5.121 4.340 -0.000 0.000 0.124 146 R C -0.320 175.975 176.300 -0.009 0.000 1.294 146 R CA 0.152 56.247 56.100 -0.008 0.000 1.060 146 R CB 0.279 30.575 30.300 -0.007 0.000 1.282 146 R HN 0.678 nan 8.270 nan 0.000 0.430 147 A N 0.269 123.084 122.820 -0.009 0.000 2.457 147 A HA 0.321 4.641 4.320 -0.000 0.000 0.283 147 A C -0.127 177.451 177.584 -0.010 0.000 1.166 147 A CA -0.756 51.275 52.037 -0.010 0.000 0.740 147 A CB 1.537 20.531 19.000 -0.009 0.000 1.181 147 A HN 0.766 nan 8.150 nan 0.000 0.446 148 K N 2.721 123.114 120.400 -0.012 0.000 2.099 148 K HA 0.442 4.761 4.320 -0.000 0.000 0.203 148 K C 0.667 177.261 176.600 -0.010 0.000 1.047 148 K CA 1.173 57.453 56.287 -0.010 0.000 0.963 148 K CB -0.110 32.383 32.500 -0.012 0.000 0.759 148 K HN 2.053 nan 8.250 nan 0.000 0.451 149 A N 0.736 123.548 122.820 -0.014 0.000 2.435 149 A HA -0.151 4.169 4.320 -0.000 0.000 0.686 149 A C -0.242 177.336 177.584 -0.010 0.000 0.138 149 A CA 1.072 53.100 52.037 -0.015 0.000 0.025 149 A CB -1.505 17.486 19.000 -0.015 0.000 3.974 149 A HN 0.568 nan 8.150 nan 0.000 0.548 150 M N 0.849 120.444 119.600 -0.010 0.000 2.484 150 M HA 0.862 5.342 4.480 -0.000 0.000 0.289 150 M C -0.471 175.842 176.300 0.021 0.000 1.206 150 M CA -0.810 54.493 55.300 0.005 0.000 0.892 150 M CB 2.137 34.732 32.600 -0.009 0.000 1.712 150 M HN 0.847 nan 8.290 nan 0.000 0.462 151 K N 1.133 121.567 120.400 0.057 0.000 1.950 151 K HA 0.790 5.110 4.320 -0.000 0.000 0.259 151 K C -1.561 175.157 176.600 0.197 0.000 1.013 151 K CA -0.623 55.711 56.287 0.079 0.000 1.147 151 K CB 1.375 33.905 32.500 0.050 0.000 2.115 151 K HN 0.815 nan 8.250 nan 0.000 0.877 152 F N -1.212 118.747 119.950 0.015 0.000 2.267 152 F HA 0.201 4.728 4.527 -0.000 0.000 0.315 152 F C -2.195 173.626 175.800 0.035 0.000 0.972 152 F CA -0.013 58.014 58.000 0.046 0.000 0.863 152 F CB -0.816 38.243 39.000 0.098 0.000 3.701 152 F HN 0.562 nan 8.300 nan 0.000 0.283 153 A N 4.237 126.729 122.820 -0.547 0.000 2.574 153 A HA 0.698 5.018 4.320 -0.000 0.000 0.297 153 A C -1.896 175.294 177.584 -0.657 0.000 1.062 153 A CA -0.286 51.517 52.037 -0.390 0.000 0.686 153 A CB 2.023 20.909 19.000 -0.190 0.000 1.285 153 A HN 0.765 nan 8.150 nan 0.000 0.403 154 D N -0.586 119.597 120.400 -0.363 0.000 2.601 154 D HA 0.686 5.326 4.640 -0.000 0.000 0.230 154 D C 0.579 176.812 176.300 -0.112 0.000 1.106 154 D CA 1.196 55.041 54.000 -0.257 0.000 0.873 154 D CB 1.903 42.631 40.800 -0.119 0.000 1.515 154 D HN 1.778 nan 8.370 nan 0.000 0.468 155 G N 0.564 109.313 108.800 -0.086 0.000 2.645 155 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.239 155 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.239 155 G C 0.446 175.294 174.900 -0.086 0.000 1.331 155 G CA 0.033 45.135 45.100 0.004 0.000 0.890 155 G HN 0.419 nan 8.290 nan 0.000 0.572 156 F N -0.227 119.700 119.950 -0.038 0.000 2.114 156 F HA 0.556 5.083 4.527 -0.000 0.000 0.217 156 F C 1.463 177.247 175.800 -0.026 0.000 0.979 156 F CA 1.514 59.498 58.000 -0.027 0.000 1.096 156 F CB -0.431 38.561 39.000 -0.014 0.000 1.972 156 F HN 1.131 nan 8.300 nan 0.000 0.655 157 L N -0.003 121.367 121.223 0.244 0.000 1.481 157 L HA -0.066 4.274 4.340 -0.000 0.000 0.491 157 L C -1.836 175.097 176.870 0.105 0.000 1.002 157 L CA -0.033 54.882 54.840 0.124 0.000 1.174 157 L CB -0.445 41.658 42.059 0.073 0.000 1.676 157 L HN 0.366 nan 8.230 nan 0.000 0.919 158 I N 4.681 125.310 120.570 0.098 0.000 2.611 158 I HA 0.191 4.361 4.170 -0.000 0.000 0.287 158 I C 0.404 176.583 176.117 0.103 0.000 1.184 158 I CA -0.704 60.652 61.300 0.093 0.000 1.054 158 I CB 1.715 39.764 38.000 0.082 0.000 1.257 158 I HN 0.706 nan 8.210 nan 0.000 0.435 159 H N 4.238 123.320 119.070 0.019 0.000 2.343 159 H HA 0.155 4.711 4.556 -0.000 0.000 0.303 159 H C 0.595 175.932 175.328 0.016 0.000 1.068 159 H CA 1.463 57.520 56.048 0.015 0.000 1.359 159 H CB 0.583 30.349 29.762 0.007 0.000 1.402 159 H HN 0.609 nan 8.280 nan 0.000 0.515 160 S N -2.096 113.672 115.700 0.112 0.000 2.549 160 S HA 0.575 5.045 4.470 -0.000 0.000 0.280 160 S C 0.701 175.328 174.600 0.045 0.000 1.109 160 S CA -0.406 57.829 58.200 0.059 0.000 0.905 160 S CB 2.217 65.498 63.200 0.135 0.000 1.081 160 S HN 0.752 nan 8.310 nan 0.000 0.477 161 G N 1.145 109.958 108.800 0.021 0.000 2.424 161 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.207 161 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.207 161 G C 0.212 175.118 174.900 0.009 0.000 1.061 161 G CA -0.079 45.032 45.100 0.017 0.000 0.657 161 G HN 0.778 nan 8.290 nan 0.000 0.508 162 Q N 1.374 121.179 119.800 0.010 0.000 2.527 162 Q HA 0.399 4.739 4.340 -0.000 0.000 0.189 162 Q C -1.915 174.076 176.000 -0.015 0.000 1.116 162 Q CA -0.629 55.176 55.803 0.004 0.000 1.169 162 Q CB 0.096 28.846 28.738 0.020 0.000 1.211 162 Q HN 0.363 nan 8.270 nan 0.000 0.649 163 P HA 0.037 nan 4.420 nan 0.000 0.274 163 P C 0.674 177.950 177.300 -0.040 0.000 1.246 163 P CA -0.051 63.034 63.100 -0.025 0.000 0.795 163 P CB 0.457 32.145 31.700 -0.021 0.000 1.006 164 V N 0.623 120.513 119.914 -0.041 0.000 2.392 164 V HA -0.231 3.889 4.120 -0.000 0.000 0.249 164 V C 0.883 176.955 176.094 -0.037 0.000 1.059 164 V CA 1.977 64.249 62.300 -0.046 0.000 1.051 164 V CB -1.582 30.217 31.823 -0.040 0.000 0.658 164 V HN 0.569 nan 8.190 nan 0.000 0.455 165 N N 0.390 119.070 118.700 -0.034 0.000 2.802 165 N HA 0.057 4.797 4.740 -0.000 0.000 0.288 165 N C 0.865 176.380 175.510 0.009 0.000 1.268 165 N CA -0.059 52.971 53.050 -0.033 0.000 1.035 165 N CB 0.109 38.553 38.487 -0.071 0.000 1.353 165 N HN 0.282 nan 8.380 nan 0.000 0.522 166 D N 0.250 120.668 120.400 0.030 0.000 2.183 166 D HA -0.112 4.528 4.640 -0.000 0.000 0.203 166 D C 0.033 176.428 176.300 0.158 0.000 0.969 166 D CA 0.460 54.488 54.000 0.047 0.000 0.842 166 D CB 0.033 40.822 40.800 -0.018 0.000 0.957 166 D HN 0.229 nan 8.370 nan 0.000 0.484 167 F N 0.402 120.324 119.950 -0.046 0.000 2.807 167 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 167 F C -0.415 175.371 175.800 -0.023 0.000 1.024 167 F CA -0.184 57.796 58.000 -0.034 0.000 1.008 167 F CB -1.565 37.417 39.000 -0.031 0.000 1.142 167 F HN -0.040 nan 8.300 nan 0.000 0.829 168 I N -0.508 120.091 120.570 0.047 0.000 2.359 168 I HA 0.461 4.631 4.170 -0.000 0.000 0.294 168 I C 0.256 176.349 176.117 -0.040 0.000 0.987 168 I CA -0.974 60.320 61.300 -0.011 0.000 1.225 168 I CB 1.551 39.558 38.000 0.013 0.000 1.366 168 I HN 0.107 nan 8.210 nan 0.000 0.466 169 D N 3.970 124.336 120.400 -0.057 0.000 2.317 169 D HA 0.358 4.998 4.640 -0.000 0.000 0.252 169 D C -0.619 175.697 176.300 0.026 0.000 1.174 169 D CA 0.466 54.447 54.000 -0.031 0.000 0.866 169 D CB 1.162 41.933 40.800 -0.048 0.000 1.127 169 D HN 0.726 nan 8.370 nan 0.000 0.467 170 T N 1.733 116.316 114.554 0.048 0.000 2.912 170 T HA 0.769 5.119 4.350 -0.000 0.000 0.299 170 T C -1.188 173.535 174.700 0.038 0.000 1.052 170 T CA -0.177 61.969 62.100 0.077 0.000 0.996 170 T CB 1.025 70.013 68.868 0.198 0.000 1.070 170 T HN 0.474 nan 8.240 nan 0.000 0.465 171 A N 2.767 125.593 122.820 0.010 0.000 2.765 171 A HA 0.965 5.285 4.320 -0.000 0.000 0.305 171 A C -0.175 177.392 177.584 -0.028 0.000 1.229 171 A CA -0.151 51.883 52.037 -0.005 0.000 0.653 171 A CB 1.317 20.313 19.000 -0.007 0.000 1.375 171 A HN 0.919 nan 8.150 nan 0.000 0.540 172 T N -2.058 112.472 114.554 -0.039 0.000 2.611 172 T HA 0.712 5.062 4.350 -0.000 0.000 0.269 172 T C -1.428 173.210 174.700 -0.104 0.000 1.032 172 T CA 0.508 62.556 62.100 -0.086 0.000 1.178 172 T CB 1.039 69.866 68.868 -0.068 0.000 1.651 172 T HN 1.819 nan 8.240 nan 0.000 0.456 173 R N -0.566 119.824 120.500 -0.185 0.000 3.509 173 R HA 0.397 4.737 4.340 -0.000 0.000 0.271 173 R C -2.534 173.555 176.300 -0.351 0.000 0.917 173 R CA -0.386 55.647 56.100 -0.113 0.000 0.800 173 R CB -0.448 29.798 30.300 -0.089 0.000 1.409 173 R HN 0.877 nan 8.270 nan 0.000 0.520 174 H N -1.185 117.851 119.070 -0.057 0.000 2.894 174 H HA 0.711 5.267 4.556 -0.000 0.000 0.367 174 H C -1.208 174.080 175.328 -0.066 0.000 1.144 174 H CA -0.502 55.515 56.048 -0.052 0.000 1.180 174 H CB 2.318 32.053 29.762 -0.044 0.000 1.758 174 H HN 0.285 nan 8.280 nan 0.000 0.541 175 V N 3.674 123.602 119.914 0.022 0.000 2.443 175 V HA 0.287 4.407 4.120 -0.000 0.000 0.293 175 V C -0.517 175.581 176.094 0.007 0.000 1.021 175 V CA -0.809 61.482 62.300 -0.016 0.000 0.848 175 V CB 1.286 33.083 31.823 -0.043 0.000 0.998 175 V HN 0.514 nan 8.190 nan 0.000 0.424 176 L N 4.775 126.000 121.223 0.002 0.000 2.259 176 L HA 0.611 4.951 4.340 -0.000 0.000 0.288 176 L C 0.124 176.995 176.870 0.001 0.000 1.051 176 L CA -0.229 54.615 54.840 0.006 0.000 0.824 176 L CB 0.440 42.501 42.059 0.003 0.000 1.206 176 L HN 0.496 nan 8.230 nan 0.000 0.429 177 M N 1.794 121.396 119.600 0.003 0.000 2.114 177 M HA 0.311 4.791 4.480 -0.000 0.000 0.280 177 M C 1.529 177.833 176.300 0.006 0.000 1.209 177 M CA -0.353 54.950 55.300 0.005 0.000 1.044 177 M CB 1.033 33.635 32.600 0.003 0.000 1.404 177 M HN 0.582 nan 8.290 nan 0.000 0.499 178 R N 0.767 121.272 120.500 0.008 0.000 2.080 178 R HA -0.174 4.166 4.340 -0.000 0.000 0.236 178 R C 0.002 176.305 176.300 0.004 0.000 1.137 178 R CA 1.811 57.915 56.100 0.007 0.000 0.943 178 R CB 0.115 30.419 30.300 0.008 0.000 0.846 178 R HN 0.736 nan 8.270 nan 0.000 0.431 179 Q N -0.697 119.105 119.800 0.003 0.000 2.339 179 Q HA 0.574 4.914 4.340 -0.000 0.000 0.268 179 Q C -0.783 175.217 176.000 -0.000 0.000 1.027 179 Q CA -0.305 55.498 55.803 0.001 0.000 0.759 179 Q CB 2.021 30.759 28.738 -0.000 0.000 1.244 179 Q HN 0.389 nan 8.270 nan 0.000 0.464 180 G N 0.438 109.238 108.800 0.000 0.000 2.742 180 G HA2 0.076 4.036 3.960 -0.000 0.000 0.686 180 G HA3 0.076 4.036 3.960 -0.000 0.000 0.686 180 G C -1.042 173.860 174.900 0.003 0.000 1.220 180 G CA -0.658 44.442 45.100 -0.000 0.000 0.783 180 G HN 0.729 nan 8.290 nan 0.000 0.646 181 V N 1.863 121.781 119.914 0.007 0.000 2.567 181 V HA 0.722 4.842 4.120 -0.000 0.000 0.289 181 V C 0.773 176.865 176.094 -0.002 0.000 1.049 181 V CA -0.600 61.709 62.300 0.015 0.000 0.969 181 V CB 1.549 33.395 31.823 0.039 0.000 0.995 181 V HN 0.697 nan 8.190 nan 0.000 0.471 182 L N 3.879 125.094 121.223 -0.012 0.000 2.377 182 L HA 0.553 4.893 4.340 -0.000 0.000 0.270 182 L C 1.107 177.941 176.870 -0.059 0.000 0.991 182 L CA -0.280 54.540 54.840 -0.033 0.000 0.851 182 L CB 1.374 43.413 42.059 -0.034 0.000 1.218 182 L HN 0.820 nan 8.230 nan 0.000 0.420 183 G N 4.151 112.897 108.800 -0.090 0.000 2.792 183 G HA2 0.404 4.364 3.960 -0.000 0.000 0.147 183 G HA3 0.404 4.364 3.960 -0.000 0.000 0.147 183 G C 0.234 175.030 174.900 -0.175 0.000 1.838 183 G CA 0.573 45.561 45.100 -0.186 0.000 0.980 183 G HN 0.837 nan 8.290 nan 0.000 0.436 184 I N -5.582 114.894 120.570 -0.156 0.000 1.562 184 I HA 0.137 4.307 4.170 -0.000 0.000 0.311 184 I C -1.902 174.141 176.117 -0.122 0.000 3.199 184 I CA -0.829 60.403 61.300 -0.114 0.000 1.057 184 I CB 0.032 37.980 38.000 -0.087 0.000 2.581 184 I HN 0.435 nan 8.210 nan 0.000 0.695 185 K N 4.203 124.555 120.400 -0.079 0.000 2.731 185 K HA 0.555 4.875 4.320 -0.000 0.000 0.257 185 K C -0.805 175.772 176.600 -0.039 0.000 1.032 185 K CA -0.661 55.584 56.287 -0.070 0.000 0.983 185 K CB 2.489 34.943 32.500 -0.077 0.000 1.248 185 K HN 0.684 nan 8.250 nan 0.000 0.484 186 V N -0.255 119.645 119.914 -0.025 0.000 2.607 186 V HA 0.566 4.686 4.120 -0.000 0.000 0.289 186 V C -0.311 175.786 176.094 0.005 0.000 1.053 186 V CA -0.465 61.835 62.300 -0.000 0.000 0.996 186 V CB 0.999 32.828 31.823 0.010 0.000 0.995 186 V HN 0.581 nan 8.190 nan 0.000 0.476 187 K N 4.464 124.874 120.400 0.018 0.000 2.477 187 K HA 0.834 5.154 4.320 -0.000 0.000 0.255 187 K C -1.224 175.392 176.600 0.027 0.000 0.952 187 K CA -0.728 55.576 56.287 0.027 0.000 0.826 187 K CB 2.674 35.197 32.500 0.038 0.000 1.331 187 K HN 0.752 nan 8.250 nan 0.000 0.437 188 I N -0.100 120.481 120.570 0.018 0.000 3.434 188 I HA 0.426 4.596 4.170 -0.000 0.000 0.317 188 I C -0.673 175.436 176.117 -0.014 0.000 1.230 188 I CA -1.062 60.240 61.300 0.002 0.000 0.918 188 I CB 2.094 40.084 38.000 -0.018 0.000 1.337 188 I HN 0.607 nan 8.210 nan 0.000 0.482 189 M N 1.406 120.979 119.600 -0.045 0.000 5.960 189 M HA 0.130 4.610 4.480 -0.000 0.000 0.700 189 M C 0.254 176.524 176.300 -0.052 0.000 2.498 189 M CA -0.083 55.195 55.300 -0.035 0.000 0.166 189 M CB 0.245 32.855 32.600 0.017 0.000 1.460 189 M HN 0.709 nan 8.290 nan 0.000 0.744 190 R N 1.937 122.364 120.500 -0.120 0.000 2.221 190 R HA -0.082 4.257 4.340 -0.000 0.000 0.215 190 R C 0.295 176.587 176.300 -0.013 0.000 1.092 190 R CA 2.960 59.008 56.100 -0.086 0.000 0.858 190 R CB 0.192 30.403 30.300 -0.147 0.000 0.791 190 R HN 0.660 nan 8.270 nan 0.000 0.442 191 D N -2.331 118.116 120.400 0.078 0.000 2.738 191 D HA 0.183 4.822 4.640 -0.000 0.000 0.308 191 D C -2.898 173.529 176.300 0.212 0.000 1.311 191 D CA -1.326 52.734 54.000 0.101 0.000 0.799 191 D CB 1.161 41.985 40.800 0.039 0.000 1.332 191 D HN 0.180 nan 8.370 nan 0.000 0.441 192 P HA 0.476 nan 4.420 nan 0.000 0.295 192 P C -0.281 177.036 177.300 0.028 0.000 1.404 192 P CA -0.458 62.668 63.100 0.042 0.000 0.939 192 P CB 1.357 33.050 31.700 -0.012 0.000 1.033 193 A N 3.660 126.504 122.820 0.039 0.000 2.178 193 A HA -0.005 4.315 4.320 -0.000 0.000 0.211 193 A C 1.733 179.255 177.584 -0.103 0.000 1.157 193 A CA 0.906 52.937 52.037 -0.011 0.000 0.780 193 A CB -0.259 18.759 19.000 0.029 0.000 0.828 193 A HN 0.430 nan 8.150 nan 0.000 0.476 194 K N -0.741 119.530 120.400 -0.216 0.000 3.134 194 K HA 0.354 4.674 4.320 -0.000 0.000 0.164 194 K C -0.153 176.341 176.600 -0.177 0.000 1.133 194 K CA 0.582 56.686 56.287 -0.306 0.000 1.402 194 K CB 0.233 32.335 32.500 -0.663 0.000 1.945 194 K HN 0.185 nan 8.250 nan 0.000 0.482 195 S N -1.142 114.459 115.700 -0.164 0.000 2.562 195 S HA 0.702 5.172 4.470 -0.000 0.000 0.274 195 S C -1.804 172.754 174.600 -0.071 0.000 1.160 195 S CA -0.328 57.812 58.200 -0.100 0.000 0.933 195 S CB 1.619 64.763 63.200 -0.094 0.000 1.100 195 S HN 0.693 nan 8.310 nan 0.000 0.468 196 R N 0.596 121.066 120.500 -0.050 0.000 2.993 196 R HA 0.801 5.141 4.340 -0.000 0.000 0.288 196 R C 0.010 176.291 176.300 -0.032 0.000 0.982 196 R CA 0.352 56.430 56.100 -0.036 0.000 0.832 196 R CB -0.942 nan 30.300 nan 0.000 1.340 196 R HN 2.455 nan 8.270 nan 0.000 0.516 197 T N -1.281 113.256 114.554 -0.028 0.000 0.660 197 T HA 0.532 4.882 4.350 -0.000 0.000 0.762 197 T C 0.774 175.462 174.700 -0.020 0.000 0.990 197 T CA 1.374 63.459 62.100 -0.025 0.000 4.021 197 T CB -1.743 nan 68.868 nan 0.000 2.273 197 T HN 2.629 nan 8.240 nan 0.000 0.396 198 G N 1.504 110.295 108.800 -0.015 0.000 3.046 198 G HA2 1.139 5.099 3.960 -0.000 0.000 0.137 198 G HA3 1.139 5.099 3.960 -0.000 0.000 0.137 198 G C -0.327 174.569 174.900 -0.007 0.000 1.207 198 G CA 2.226 47.319 45.100 -0.011 0.000 1.218 198 G HN 2.539 nan 8.290 nan 0.000 0.625 199 P HA 0.390 nan 4.420 nan 0.000 0.535 199 P C 0.293 177.591 177.300 -0.003 0.000 0.699 199 P CA 2.475 65.573 63.100 -0.003 0.000 2.509 199 P CB -1.641 nan 31.700 nan 0.000 1.141 200 K N -0.949 119.449 120.400 -0.004 0.000 2.371 200 K HA 0.969 5.289 4.320 -0.000 0.000 0.251 200 K C -0.022 176.576 176.600 -0.004 0.000 0.934 200 K CA 0.864 57.149 56.287 -0.003 0.000 0.798 200 K CB 1.862 nan 32.500 nan 0.000 1.204 200 K HN 1.730 nan 8.250 nan 0.000 0.427 201 A N -0.294 122.524 122.820 -0.003 0.000 2.468 201 A HA 1.039 5.359 4.320 -0.000 0.000 0.277 201 A C -0.242 177.341 177.584 -0.002 0.000 1.203 201 A CA 0.059 52.094 52.037 -0.003 0.000 0.932 201 A CB 0.627 nan 19.000 nan 0.000 1.438 201 A HN 2.334 nan 8.150 nan 0.000 0.468 202 L N -3.387 117.835 121.223 -0.001 0.000 2.424 202 L HA 0.882 5.221 4.340 -0.000 0.000 0.258 202 L C -1.043 175.827 176.870 -0.000 0.000 0.995 202 L CA -0.542 54.297 54.840 -0.001 0.000 0.821 202 L CB 0.235 nan 42.059 nan 0.000 1.383 202 L HN 1.046 nan 8.230 nan 0.000 0.410 203 P HA 0.518 nan 4.420 nan 0.000 0.240 203 P C 0.086 177.386 177.300 0.001 0.000 1.190 203 P CA 2.045 65.145 63.100 0.001 0.000 0.781 203 P CB -0.153 nan 31.700 nan 0.000 0.931 204 D N -3.259 117.141 120.400 0.000 0.000 2.623 204 D HA 0.672 5.312 4.640 -0.000 0.000 0.241 204 D C 0.371 176.671 176.300 -0.000 0.000 1.241 204 D CA 0.251 54.251 54.000 0.000 0.000 0.788 204 D CB 1.153 nan 40.800 nan 0.000 1.413 204 D HN 0.268 nan 8.370 nan 0.000 0.429 205 A N -0.456 122.364 122.820 -0.000 0.000 3.519 205 A HA 0.909 5.229 4.320 -0.000 0.000 0.188 205 A C 1.175 178.759 177.584 -0.000 0.000 1.894 205 A CA 1.473 53.510 52.037 -0.000 0.000 0.929 205 A CB -0.686 nan 19.000 nan 0.000 1.222 205 A HN 2.282 nan 8.150 nan 0.000 0.426 206 V N -3.702 116.212 119.914 -0.000 0.000 3.114 206 V HA 0.750 4.870 4.120 -0.000 0.000 0.308 206 V C 0.385 176.479 176.094 0.000 0.000 1.168 206 V CA 0.146 62.447 62.300 0.000 0.000 1.015 206 V CB 0.485 nan 31.823 nan 0.000 1.050 206 V HN 2.467 nan 8.190 nan 0.000 0.433 207 T N 0.830 115.384 114.554 0.000 0.000 0.709 207 T HA 0.558 4.908 4.350 -0.000 0.000 0.756 207 T C 1.061 175.761 174.700 0.000 0.000 0.989 207 T CA 1.038 63.138 62.100 0.000 0.000 3.990 207 T CB -2.195 nan 68.868 nan 0.000 2.255 207 T HN 3.053 nan 8.240 nan 0.000 0.391 208 I N -1.004 119.566 120.570 0.000 0.000 8.399 208 I HA 0.520 4.689 4.170 -0.000 0.000 0.126 208 I C 1.226 177.343 176.117 -0.000 0.000 1.785 208 I CA 1.409 62.709 61.300 0.000 0.000 2.148 208 I CB -2.437 nan 38.000 nan 0.000 3.696 208 I HN 2.873 nan 8.210 nan 0.000 0.202 209 I N 1.019 121.589 120.570 -0.000 0.000 2.626 209 I HA 1.167 5.337 4.170 -0.000 0.000 0.296 209 I C -0.396 175.721 176.117 -0.000 0.000 1.759 209 I CA 0.795 62.095 61.300 -0.000 0.000 1.081 209 I CB -0.021 nan 38.000 nan 0.000 1.615 209 I HN 3.417 nan 8.210 nan 0.000 0.490 210 E N 3.370 123.570 120.200 -0.000 0.000 2.369 210 E HA 0.991 5.341 4.350 -0.000 0.000 0.279 210 E C -0.875 175.725 176.600 -0.000 0.000 1.179 210 E CA 0.369 56.769 56.400 -0.000 0.000 0.919 210 E CB -0.299 nan 29.700 nan 0.000 1.253 210 E HN 2.642 nan 8.360 nan 0.000 0.421 211 P HA 0.617 nan 4.420 nan 0.000 0.211 211 P C 0.822 178.122 177.300 -0.000 0.000 1.119 211 P CA 4.135 67.235 63.100 -0.000 0.000 0.815 211 P CB -0.394 nan 31.700 nan 0.000 0.550 212 K N -3.901 116.499 120.400 -0.000 0.000 2.308 212 K HA 0.844 5.164 4.320 -0.000 0.000 0.268 212 K C -0.093 176.507 176.600 -0.000 0.000 0.992 212 K CA 1.368 57.655 56.287 -0.000 0.000 0.836 212 K CB 0.484 nan 32.500 nan 0.000 1.507 212 K HN 1.749 nan 8.250 nan 0.000 0.394 213 E N -2.730 117.470 120.200 -0.000 0.000 3.912 213 E HA 0.507 4.857 4.350 -0.000 0.000 0.410 213 E C 0.335 176.935 176.600 -0.000 0.000 1.265 213 E CA 1.084 57.484 56.400 -0.000 0.000 1.918 213 E CB -1.919 nan 29.700 nan 0.000 1.129 213 E HN 2.339 nan 8.360 nan 0.000 0.347 214 E N -1.032 119.168 120.200 -0.000 0.000 3.092 214 E HA 0.480 4.830 4.350 -0.000 0.000 0.363 214 E C 1.006 177.606 176.600 -0.000 0.000 1.484 214 E CA 2.467 58.867 56.400 -0.000 0.000 1.894 214 E CB -0.627 nan 29.700 nan 0.000 0.886 214 E HN 2.366 nan 8.360 nan 0.000 0.521 215 E N 0.000 120.200 120.200 -0.000 0.000 2.725 215 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 215 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 215 E CB 0.000 nan 29.700 nan 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440