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 3kc3_1_C DATA FIRST_RESID 41 DATA SEQUENCE QQFPQFHVKS GLQIKKNAII DDYKVTSQVL GLGINGKVLQ IFNKRTQEKF DATA SEQUENCE ALKMLQDCPK ARREVELHWR ASQCPHIVRI VDVYENLYAG RKCLLIVMEC DATA SEQUENCE LDGGELFSRI QDRXXXAFTE REASEIMKSI GEAIQYLHSI NIAHRDVKPE DATA SEQUENCE NLLYTSKRPN AILKLTDFGF AKETXXXXXX XXXXXXPYYV APEVLGPEKY DATA SEQUENCE DKSCDMWSLG VIMYILLCGY PPFYSXXXXX XXXXMKTRIR MGQYEFPNPE DATA SEQUENCE WSEVSEEVKM LIRNLLKTEP TQRMTITEFM NHPWIMQSTK VPQTPLHTSR DATA SEQUENCE VLKED 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 41 Q HA 0.000 nan 4.340 nan 0.000 0.214 41 Q C 0.000 176.034 176.000 0.056 0.000 1.003 41 Q CA 0.000 55.821 55.803 0.030 0.000 1.022 41 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 42 Q N 1.950 121.795 119.800 0.074 0.000 2.736 42 Q HA 0.393 4.733 4.340 0.001 0.000 0.234 42 Q C -0.965 175.161 176.000 0.210 0.000 1.354 42 Q CA 0.039 55.911 55.803 0.116 0.000 0.891 42 Q CB -0.794 27.995 28.738 0.086 0.000 1.665 42 Q HN 0.492 nan 8.270 nan 0.000 0.563 43 F N 0.364 120.323 119.950 0.014 0.000 2.168 43 F HA -0.156 4.372 4.527 0.001 0.000 0.451 43 F C -2.223 173.592 175.800 0.026 0.000 1.209 43 F CA -1.152 56.860 58.000 0.019 0.000 1.469 43 F CB -0.291 38.720 39.000 0.019 0.000 2.294 43 F HN 0.374 nan 8.300 nan 0.000 0.741 44 P HA 0.032 nan 4.420 nan 0.000 0.264 44 P C -0.367 176.750 177.300 -0.306 0.000 1.183 44 P CA 0.412 63.355 63.100 -0.262 0.000 0.763 44 P CB 0.636 32.191 31.700 -0.242 0.000 0.807 45 Q N 1.297 121.055 119.800 -0.069 0.000 2.179 45 Q HA 0.211 4.552 4.340 0.001 0.000 0.213 45 Q C 0.848 176.863 176.000 0.025 0.000 0.833 45 Q CA -0.186 55.618 55.803 0.003 0.000 0.990 45 Q CB -0.304 28.461 28.738 0.045 0.000 1.132 45 Q HN 0.415 nan 8.270 nan 0.000 0.493 46 F N 0.996 120.881 119.950 -0.108 0.000 2.010 46 F HA -0.213 4.314 4.527 0.001 0.000 0.296 46 F C 1.464 177.273 175.800 0.014 0.000 1.146 46 F CA 1.585 59.535 58.000 -0.082 0.000 1.181 46 F CB 0.027 38.924 39.000 -0.173 0.000 0.965 46 F HN 0.250 nan 8.300 nan 0.000 0.480 47 H N 0.474 119.724 119.070 0.300 0.000 3.298 47 H HA 0.046 4.603 4.556 0.001 0.000 0.275 47 H C -0.509 174.852 175.328 0.055 0.000 1.047 47 H CA 0.181 56.368 56.048 0.232 0.000 1.250 47 H CB -1.400 28.474 29.762 0.185 0.000 1.303 47 H HN -0.098 nan 8.280 nan 0.000 0.722 48 V N 1.107 121.049 119.914 0.046 0.000 2.398 48 V HA 0.313 4.433 4.120 0.001 0.000 0.286 48 V C -0.097 175.966 176.094 -0.052 0.000 1.026 48 V CA -0.573 61.730 62.300 0.005 0.000 0.868 48 V CB 1.923 33.748 31.823 0.003 0.000 0.982 48 V HN 0.221 nan 8.190 nan 0.000 0.443 49 K N 2.885 123.282 120.400 -0.004 0.000 2.477 49 K HA 0.593 4.914 4.320 0.001 0.000 0.255 49 K C -0.252 176.380 176.600 0.053 0.000 0.952 49 K CA -0.379 55.903 56.287 -0.008 0.000 0.826 49 K CB 2.095 34.583 32.500 -0.021 0.000 1.331 49 K HN 0.755 nan 8.250 nan 0.000 0.437 50 S N 0.554 116.305 115.700 0.085 0.000 2.579 50 S HA 0.469 4.940 4.470 0.001 0.000 0.275 50 S C 0.569 175.347 174.600 0.298 0.000 1.345 50 S CA -0.236 58.053 58.200 0.147 0.000 1.031 50 S CB 0.936 64.220 63.200 0.139 0.000 0.892 50 S HN 0.645 nan 8.310 nan 0.000 0.529 51 G N 0.165 109.101 108.800 0.227 0.000 2.568 51 G HA2 0.534 4.495 3.960 0.001 0.000 0.293 51 G HA3 0.534 4.495 3.960 0.001 0.000 0.293 51 G C -1.044 173.872 174.900 0.026 0.000 1.347 51 G CA -0.972 44.290 45.100 0.269 0.000 1.039 51 G HN 0.798 nan 8.290 nan 0.000 0.523 52 L N -0.045 120.976 121.223 -0.336 0.000 2.255 52 L HA 0.470 4.811 4.340 0.001 0.000 0.289 52 L C -0.126 176.446 176.870 -0.496 0.000 1.046 52 L CA -0.712 53.606 54.840 -0.869 0.000 0.816 52 L CB 1.342 42.593 42.059 -1.348 0.000 1.197 52 L HN 0.364 nan 8.230 nan 0.000 0.427 53 Q N 4.820 124.366 119.800 -0.423 0.000 2.406 53 Q HA 0.360 4.701 4.340 0.001 0.000 0.242 53 Q C -0.825 174.978 176.000 -0.327 0.000 1.036 53 Q CA -0.086 55.546 55.803 -0.285 0.000 0.904 53 Q CB 0.352 28.972 28.738 -0.197 0.000 1.244 53 Q HN 0.656 nan 8.270 nan 0.000 0.478 54 I N 4.560 124.959 120.570 -0.286 0.000 2.483 54 I HA -0.018 4.152 4.170 0.001 0.000 0.291 54 I C 0.502 176.469 176.117 -0.250 0.000 1.112 54 I CA 0.350 61.487 61.300 -0.271 0.000 1.350 54 I CB 0.210 38.095 38.000 -0.193 0.000 1.419 54 I HN 0.359 nan 8.210 nan 0.000 0.523 55 K N 6.906 127.090 120.400 -0.360 0.000 2.414 55 K HA 0.074 4.394 4.320 0.001 0.000 0.272 55 K C 0.698 177.197 176.600 -0.168 0.000 0.993 55 K CA -0.181 55.900 56.287 -0.343 0.000 0.964 55 K CB 0.889 32.987 32.500 -0.670 0.000 0.925 55 K HN 0.432 nan 8.250 nan 0.000 0.487 56 K N 1.196 121.565 120.400 -0.053 0.000 2.435 56 K HA 0.009 4.329 4.320 0.001 0.000 0.199 56 K C 0.482 177.137 176.600 0.092 0.000 1.153 56 K CA 0.146 56.447 56.287 0.024 0.000 0.974 56 K CB 0.111 32.609 32.500 -0.002 0.000 0.997 56 K HN 0.763 nan 8.250 nan 0.000 0.547 57 N N 1.741 120.505 118.700 0.107 0.000 2.381 57 N HA 0.040 4.780 4.740 0.001 0.000 0.241 57 N C -0.184 175.445 175.510 0.198 0.000 1.279 57 N CA 0.030 53.158 53.050 0.130 0.000 0.896 57 N CB 0.808 39.362 38.487 0.112 0.000 1.118 57 N HN -0.129 nan 8.380 nan 0.000 0.438 58 A N 1.770 124.652 122.820 0.104 0.000 2.511 58 A HA 0.048 4.368 4.320 0.001 0.000 0.242 58 A C 1.495 179.063 177.584 -0.027 0.000 1.069 58 A CA -0.541 51.525 52.037 0.049 0.000 0.763 58 A CB -0.178 18.838 19.000 0.027 0.000 1.001 58 A HN 0.885 nan 8.150 nan 0.000 0.498 59 I N 2.404 122.824 120.570 -0.250 0.000 2.361 59 I HA -0.221 3.949 4.170 0.001 0.000 0.251 59 I C 1.813 177.816 176.117 -0.189 0.000 1.133 59 I CA 1.845 62.760 61.300 -0.640 0.000 1.413 59 I CB -0.007 37.507 38.000 -0.809 0.000 1.073 59 I HN 0.837 nan 8.210 nan 0.000 0.424 60 I N -1.345 119.176 120.570 -0.082 0.000 3.001 60 I HA -0.137 4.034 4.170 0.001 0.000 0.268 60 I C 1.579 177.696 176.117 0.001 0.000 1.267 60 I CA 1.112 62.408 61.300 -0.007 0.000 1.472 60 I CB -1.204 36.803 38.000 0.012 0.000 1.089 60 I HN 0.037 nan 8.210 nan 0.000 0.468 61 D N 1.519 121.918 120.400 -0.002 0.000 2.265 61 D HA -0.148 4.492 4.640 0.001 0.000 0.208 61 D C 1.272 177.556 176.300 -0.028 0.000 0.977 61 D CA 1.297 55.298 54.000 0.002 0.000 0.871 61 D CB -0.062 40.753 40.800 0.025 0.000 0.925 61 D HN 0.509 nan 8.370 nan 0.000 0.485 62 D N -2.103 118.268 120.400 -0.049 0.000 2.469 62 D HA 0.063 4.704 4.640 0.001 0.000 0.240 62 D C -0.246 175.799 176.300 -0.426 0.000 1.087 62 D CA 0.181 54.053 54.000 -0.213 0.000 0.876 62 D CB 0.743 41.446 40.800 -0.161 0.000 1.160 62 D HN 0.171 nan 8.370 nan 0.000 0.497 63 Y N 0.380 120.645 120.300 -0.059 0.000 2.492 63 Y HA 0.298 4.848 4.550 0.001 0.000 0.346 63 Y C 0.067 175.977 175.900 0.017 0.000 0.997 63 Y CA -1.147 56.940 58.100 -0.021 0.000 1.025 63 Y CB 1.978 40.384 38.460 -0.090 0.000 1.263 63 Y HN -0.445 nan 8.280 nan 0.000 0.454 64 K N 2.543 123.094 120.400 0.251 0.000 2.285 64 K HA 0.460 4.780 4.320 0.001 0.000 0.286 64 K C -1.209 175.519 176.600 0.213 0.000 1.072 64 K CA -0.348 56.063 56.287 0.206 0.000 0.913 64 K CB 0.625 33.254 32.500 0.215 0.000 1.067 64 K HN 0.558 nan 8.250 nan 0.000 0.479 65 V N 5.157 125.145 119.914 0.124 0.000 2.415 65 V HA 0.010 4.130 4.120 0.001 0.000 0.267 65 V C 0.958 177.112 176.094 0.100 0.000 1.042 65 V CA -0.212 62.133 62.300 0.075 0.000 1.000 65 V CB 0.476 32.313 31.823 0.024 0.000 1.015 65 V HN 0.949 nan 8.190 nan 0.000 0.478 66 T N 2.036 116.659 114.554 0.114 0.000 2.849 66 T HA 0.233 4.583 4.350 0.001 0.000 0.276 66 T C 0.990 175.731 174.700 0.069 0.000 0.971 66 T CA 0.108 62.285 62.100 0.128 0.000 0.949 66 T CB 1.700 70.698 68.868 0.216 0.000 1.093 66 T HN 0.451 nan 8.240 nan 0.000 0.545 67 S N -0.737 115.005 115.700 0.070 0.000 2.539 67 S HA 0.205 4.675 4.470 0.001 0.000 0.221 67 S C 0.587 175.212 174.600 0.041 0.000 0.987 67 S CA -0.325 57.903 58.200 0.046 0.000 0.929 67 S CB -0.440 62.787 63.200 0.046 0.000 0.832 67 S HN 0.746 nan 8.310 nan 0.000 0.492 68 Q N 2.185 122.017 119.800 0.054 0.000 2.262 68 Q HA 0.215 4.555 4.340 0.001 0.000 0.272 68 Q C -0.517 175.496 176.000 0.021 0.000 1.076 68 Q CA 0.100 55.930 55.803 0.045 0.000 0.905 68 Q CB 0.593 29.371 28.738 0.067 0.000 1.182 68 Q HN 0.178 nan 8.270 nan 0.000 0.390 69 V N 5.674 125.600 119.914 0.019 0.000 2.953 69 V HA 0.116 4.237 4.120 0.001 0.000 0.304 69 V C 0.985 177.086 176.094 0.011 0.000 1.073 69 V CA -0.101 62.206 62.300 0.011 0.000 1.064 69 V CB 1.101 32.933 31.823 0.014 0.000 1.047 69 V HN 0.906 nan 8.190 nan 0.000 0.478 70 L N 0.936 122.164 121.223 0.009 0.000 2.758 70 L HA 0.533 4.873 4.340 0.001 0.000 0.234 70 L C 0.911 177.794 176.870 0.023 0.000 1.049 70 L CA 0.680 55.529 54.840 0.014 0.000 0.908 70 L CB 0.605 42.666 42.059 0.005 0.000 1.362 70 L HN 0.804 nan 8.230 nan 0.000 0.499 71 G N 0.904 109.717 108.800 0.022 0.000 2.684 71 G HA2 0.362 4.323 3.960 0.001 0.000 0.289 71 G HA3 0.362 4.323 3.960 0.001 0.000 0.289 71 G C -1.437 173.479 174.900 0.026 0.000 1.416 71 G CA -0.319 44.798 45.100 0.029 0.000 1.235 71 G HN -0.164 nan 8.290 nan 0.000 0.576 72 L N 3.588 124.829 121.223 0.029 0.000 2.505 72 L HA 0.357 4.698 4.340 0.001 0.000 0.279 72 L C 1.155 178.043 176.870 0.030 0.000 1.211 72 L CA 0.185 55.041 54.840 0.026 0.000 1.059 72 L CB -0.560 41.518 42.059 0.031 0.000 1.340 72 L HN 0.582 nan 8.230 nan 0.000 0.447 73 G N 3.430 112.243 108.800 0.021 0.000 2.594 73 G HA2 0.257 4.218 3.960 0.001 0.000 0.243 73 G HA3 0.257 4.218 3.960 0.001 0.000 0.243 73 G C 1.321 176.224 174.900 0.005 0.000 1.229 73 G CA -0.029 45.081 45.100 0.017 0.000 0.843 73 G HN 0.756 nan 8.290 nan 0.000 0.578 74 I N 0.041 120.605 120.570 -0.009 0.000 2.419 74 I HA -0.315 3.856 4.170 0.001 0.000 0.229 74 I C 1.210 177.300 176.117 -0.046 0.000 0.948 74 I CA 2.220 63.494 61.300 -0.043 0.000 1.247 74 I CB -0.836 37.028 38.000 -0.228 0.000 0.956 74 I HN 0.679 nan 8.210 nan 0.000 0.388 75 N N 0.846 119.501 118.700 -0.074 0.000 2.851 75 N HA 0.562 5.303 4.740 0.001 0.000 0.248 75 N C -0.157 175.331 175.510 -0.036 0.000 1.221 75 N CA -0.180 52.842 53.050 -0.048 0.000 0.847 75 N CB 1.098 39.550 38.487 -0.059 0.000 1.150 75 N HN 0.927 nan 8.380 nan 0.000 0.507 76 G N 1.519 110.306 108.800 -0.022 0.000 2.784 76 G HA2 -0.154 3.806 3.960 0.001 0.000 0.686 76 G HA3 -0.154 3.806 3.960 0.001 0.000 0.686 76 G C -0.649 174.239 174.900 -0.019 0.000 1.156 76 G CA -1.052 44.034 45.100 -0.024 0.000 0.757 76 G HN 0.662 nan 8.290 nan 0.000 0.642 77 K N -0.684 119.706 120.400 -0.017 0.000 2.159 77 K HA 0.633 4.954 4.320 0.001 0.000 0.242 77 K C 0.269 176.859 176.600 -0.017 0.000 1.043 77 K CA -0.502 55.779 56.287 -0.010 0.000 0.856 77 K CB 0.486 32.982 32.500 -0.008 0.000 1.072 77 K HN 0.840 nan 8.250 nan 0.000 0.514 78 V N 1.153 121.061 119.914 -0.010 0.000 2.483 78 V HA 0.298 4.418 4.120 0.001 0.000 0.297 78 V C -0.630 175.450 176.094 -0.024 0.000 1.027 78 V CA -0.866 61.425 62.300 -0.015 0.000 0.855 78 V CB 0.905 32.731 31.823 0.005 0.000 0.995 78 V HN 0.509 nan 8.190 nan 0.000 0.424 79 L N 3.342 124.539 121.223 -0.042 0.000 2.357 79 L HA 0.553 4.893 4.340 0.001 0.000 0.273 79 L C 0.249 177.076 176.870 -0.072 0.000 1.080 79 L CA -0.491 54.321 54.840 -0.046 0.000 0.803 79 L CB 1.155 43.185 42.059 -0.048 0.000 1.174 79 L HN 0.614 nan 8.230 nan 0.000 0.443 80 Q N 2.796 122.546 119.800 -0.083 0.000 2.314 80 Q HA 0.554 4.895 4.340 0.001 0.000 0.258 80 Q C -0.740 175.102 176.000 -0.263 0.000 0.954 80 Q CA -0.101 55.593 55.803 -0.183 0.000 0.890 80 Q CB 1.194 29.835 28.738 -0.162 0.000 1.210 80 Q HN 0.552 nan 8.270 nan 0.000 0.410 81 I N -1.112 119.216 120.570 -0.403 0.000 3.195 81 I HA 0.625 4.795 4.170 0.001 0.000 0.313 81 I C -1.554 174.302 176.117 -0.434 0.000 1.237 81 I CA -1.213 59.920 61.300 -0.278 0.000 0.963 81 I CB 1.919 39.869 38.000 -0.085 0.000 1.278 81 I HN 0.441 nan 8.210 nan 0.000 0.460 82 F N 1.393 121.513 119.950 0.283 0.000 2.547 82 F HA 0.422 4.950 4.527 0.001 0.000 0.316 82 F C 0.192 176.168 175.800 0.293 0.000 1.121 82 F CA -0.717 57.462 58.000 0.299 0.000 0.911 82 F CB 1.447 40.545 39.000 0.163 0.000 1.179 82 F HN 0.506 nan 8.300 nan 0.000 0.443 83 N N 2.783 121.734 118.700 0.418 0.000 2.447 83 N HA -0.009 4.731 4.740 0.001 0.000 0.263 83 N C 0.777 176.293 175.510 0.010 0.000 1.226 83 N CA 0.428 53.437 53.050 -0.068 0.000 0.906 83 N CB 0.880 39.387 38.487 0.033 0.000 1.060 83 N HN 0.698 nan 8.380 nan 0.000 0.468 84 K N 2.674 123.001 120.400 -0.123 0.000 2.283 84 K HA -0.098 4.222 4.320 0.001 0.000 0.202 84 K C 1.778 178.360 176.600 -0.031 0.000 1.048 84 K CA 0.904 57.168 56.287 -0.038 0.000 0.948 84 K CB 0.261 32.728 32.500 -0.055 0.000 0.742 84 K HN 0.611 nan 8.250 nan 0.000 0.458 85 R N -0.129 120.338 120.500 -0.054 0.000 2.121 85 R HA -0.007 4.334 4.340 0.001 0.000 0.206 85 R C 1.999 178.305 176.300 0.009 0.000 1.094 85 R CA 1.546 57.631 56.100 -0.026 0.000 1.055 85 R CB -0.554 29.723 30.300 -0.040 0.000 0.964 85 R HN 0.064 nan 8.270 nan 0.000 0.473 86 T N -2.560 112.013 114.554 0.032 0.000 3.043 86 T HA -0.008 4.343 4.350 0.001 0.000 0.263 86 T C 1.045 175.811 174.700 0.109 0.000 1.094 86 T CA 0.935 63.080 62.100 0.076 0.000 1.127 86 T CB 0.086 69.022 68.868 0.113 0.000 0.905 86 T HN 0.421 nan 8.240 nan 0.000 0.490 87 Q N 0.352 120.235 119.800 0.138 0.000 2.342 87 Q HA -0.199 4.142 4.340 0.001 0.000 0.196 87 Q C -0.006 176.164 176.000 0.282 0.000 0.629 87 Q CA 1.437 57.340 55.803 0.166 0.000 1.365 87 Q CB -2.091 26.690 28.738 0.073 0.000 1.406 87 Q HN 0.892 nan 8.270 nan 0.000 0.840 88 E N 0.953 121.331 120.200 0.296 0.000 2.398 88 E HA 0.141 4.491 4.350 0.001 0.000 0.263 88 E C -0.498 176.333 176.600 0.386 0.000 1.046 88 E CA -0.192 56.380 56.400 0.287 0.000 0.908 88 E CB 0.599 30.440 29.700 0.236 0.000 0.963 88 E HN 0.216 nan 8.360 nan 0.000 0.431 89 K N 3.023 123.494 120.400 0.118 0.000 2.249 89 K HA 0.274 4.594 4.320 0.001 0.000 0.280 89 K C -1.251 175.181 176.600 -0.280 0.000 1.033 89 K CA -0.159 56.076 56.287 -0.087 0.000 0.946 89 K CB 0.437 32.872 32.500 -0.109 0.000 1.005 89 K HN 0.304 nan 8.250 nan 0.000 0.469 90 F N 0.595 120.446 119.950 -0.164 0.000 2.692 90 F HA 0.566 5.093 4.527 0.001 0.000 0.320 90 F C -0.507 175.192 175.800 -0.168 0.000 1.123 90 F CA -0.908 57.034 58.000 -0.097 0.000 0.961 90 F CB 1.874 40.865 39.000 -0.015 0.000 1.383 90 F HN 0.493 nan 8.300 nan 0.000 0.483 91 A N 1.496 124.364 122.820 0.080 0.000 2.342 91 A HA 0.780 5.100 4.320 0.001 0.000 0.323 91 A C -2.072 175.485 177.584 -0.045 0.000 1.125 91 A CA -0.583 51.447 52.037 -0.012 0.000 0.785 91 A CB 1.391 20.393 19.000 0.003 0.000 1.221 91 A HN 0.621 nan 8.150 nan 0.000 0.463 92 L N 1.855 123.030 121.223 -0.081 0.000 2.333 92 L HA 0.640 4.980 4.340 0.001 0.000 0.280 92 L C -0.269 176.560 176.870 -0.068 0.000 1.004 92 L CA -0.207 54.567 54.840 -0.110 0.000 0.820 92 L CB 1.336 43.301 42.059 -0.156 0.000 1.247 92 L HN 0.695 nan 8.230 nan 0.000 0.416 93 K N 6.462 126.832 120.400 -0.049 0.000 2.324 93 K HA 0.704 5.024 4.320 0.001 0.000 0.253 93 K C -1.382 175.188 176.600 -0.050 0.000 0.932 93 K CA -0.707 55.560 56.287 -0.032 0.000 0.799 93 K CB 1.436 33.946 32.500 0.016 0.000 1.154 93 K HN 0.841 nan 8.250 nan 0.000 0.425 94 M N 4.023 123.580 119.600 -0.071 0.000 2.395 94 M HA 0.512 4.992 4.480 0.001 0.000 0.307 94 M C -1.389 174.869 176.300 -0.069 0.000 1.091 94 M CA -1.002 54.246 55.300 -0.086 0.000 0.919 94 M CB 1.543 34.049 32.600 -0.156 0.000 1.662 94 M HN 0.299 nan 8.290 nan 0.000 0.440 95 L N 1.436 122.631 121.223 -0.048 0.000 2.333 95 L HA 0.572 4.913 4.340 0.001 0.000 0.263 95 L C -0.485 176.372 176.870 -0.022 0.000 1.014 95 L CA -1.119 53.701 54.840 -0.034 0.000 0.820 95 L CB 2.148 44.194 42.059 -0.021 0.000 1.352 95 L HN 0.735 nan 8.230 nan 0.000 0.421 96 Q N 0.375 120.169 119.800 -0.011 0.000 2.340 96 Q HA 0.150 4.491 4.340 0.001 0.000 0.249 96 Q C -0.781 175.221 176.000 0.005 0.000 0.957 96 Q CA -0.458 55.349 55.803 0.007 0.000 0.882 96 Q CB 0.888 29.635 28.738 0.015 0.000 1.235 96 Q HN 0.318 nan 8.270 nan 0.000 0.439 97 D N 1.019 121.425 120.400 0.010 0.000 2.424 97 D HA 0.220 4.860 4.640 0.001 0.000 0.244 97 D C -0.964 175.339 176.300 0.005 0.000 1.134 97 D CA -0.096 53.908 54.000 0.006 0.000 0.881 97 D CB 0.333 41.138 40.800 0.008 0.000 1.191 97 D HN 0.664 nan 8.370 nan 0.000 0.445 98 C N 1.539 120.840 119.300 0.002 0.000 3.176 98 C HA 0.340 4.801 4.460 0.001 0.000 0.343 98 C C -2.039 172.953 174.990 0.003 0.000 1.332 98 C CA -1.130 57.890 59.018 0.003 0.000 1.200 98 C CB 0.679 28.421 27.740 0.004 0.000 1.440 98 C HN 0.343 nan 8.230 nan 0.000 0.458 99 P HA -0.137 nan 4.420 nan 0.000 0.214 99 P C 1.666 178.972 177.300 0.010 0.000 1.163 99 P CA 1.990 65.094 63.100 0.007 0.000 0.889 99 P CB 0.023 31.728 31.700 0.008 0.000 0.790 100 K N -0.494 119.911 120.400 0.009 0.000 2.097 100 K HA -0.218 4.103 4.320 0.001 0.000 0.214 100 K C 2.010 178.613 176.600 0.005 0.000 1.052 100 K CA 2.160 58.452 56.287 0.008 0.000 0.932 100 K CB -1.080 31.421 32.500 0.002 0.000 0.716 100 K HN 0.132 nan 8.250 nan 0.000 0.455 101 A N 0.990 123.811 122.820 0.001 0.000 1.970 101 A HA -0.070 4.250 4.320 0.001 0.000 0.216 101 A C 2.053 179.643 177.584 0.010 0.000 1.170 101 A CA 0.659 52.697 52.037 0.002 0.000 0.645 101 A CB -0.151 18.848 19.000 -0.003 0.000 0.816 101 A HN 0.222 nan 8.150 nan 0.000 0.447 102 R N -0.851 119.654 120.500 0.007 0.000 2.148 102 R HA -0.034 4.306 4.340 0.001 0.000 0.223 102 R C 2.258 178.571 176.300 0.020 0.000 1.088 102 R CA 1.178 57.282 56.100 0.005 0.000 0.985 102 R CB -0.214 30.085 30.300 -0.002 0.000 0.880 102 R HN 0.392 nan 8.270 nan 0.000 0.451 103 R N 1.413 121.930 120.500 0.027 0.000 2.070 103 R HA -0.135 4.206 4.340 0.001 0.000 0.233 103 R C 2.133 178.471 176.300 0.064 0.000 1.137 103 R CA 1.683 57.809 56.100 0.043 0.000 0.945 103 R CB -0.233 30.091 30.300 0.040 0.000 0.845 103 R HN 0.242 nan 8.270 nan 0.000 0.430 104 E N -0.503 119.733 120.200 0.060 0.000 2.049 104 E HA -0.202 4.149 4.350 0.001 0.000 0.198 104 E C 1.730 178.394 176.600 0.107 0.000 1.007 104 E CA 1.965 58.421 56.400 0.093 0.000 0.809 104 E CB 0.038 29.780 29.700 0.071 0.000 0.749 104 E HN 0.194 nan 8.360 nan 0.000 0.450 105 V N 0.860 120.819 119.914 0.076 0.000 2.295 105 V HA -0.227 3.893 4.120 0.001 0.000 0.246 105 V C 2.266 178.417 176.094 0.095 0.000 1.049 105 V CA 2.156 64.498 62.300 0.071 0.000 1.024 105 V CB -0.634 31.195 31.823 0.010 0.000 0.648 105 V HN 0.206 nan 8.190 nan 0.000 0.447 106 E N 0.361 120.606 120.200 0.076 0.000 2.058 106 E HA -0.164 4.186 4.350 0.001 0.000 0.194 106 E C 2.098 178.778 176.600 0.132 0.000 0.997 106 E CA 1.321 57.785 56.400 0.108 0.000 0.801 106 E CB -0.452 29.291 29.700 0.072 0.000 0.746 106 E HN 0.540 nan 8.360 nan 0.000 0.450 107 L N -0.711 120.569 121.223 0.096 0.000 2.046 107 L HA -0.202 4.138 4.340 0.001 0.000 0.208 107 L C 2.515 179.324 176.870 -0.101 0.000 1.077 107 L CA 1.695 56.579 54.840 0.074 0.000 0.747 107 L CB -0.566 41.593 42.059 0.167 0.000 0.896 107 L HN 0.311 nan 8.230 nan 0.000 0.432 108 H N -0.892 117.965 119.070 -0.354 0.000 2.357 108 H HA -0.258 4.298 4.556 0.001 0.000 0.301 108 H C 2.226 177.363 175.328 -0.319 0.000 1.082 108 H CA 1.480 57.071 56.048 -0.762 0.000 1.342 108 H CB -0.042 29.414 29.762 -0.509 0.000 1.389 108 H HN 0.437 nan 8.280 nan 0.000 0.511 109 W N 2.251 123.467 121.300 -0.142 0.000 2.318 109 W HA -0.229 4.431 4.660 0.000 0.000 0.313 109 W C 1.890 178.370 176.519 -0.065 0.000 1.221 109 W CA 1.520 58.790 57.345 -0.125 0.000 1.266 109 W CB -0.077 29.330 29.460 -0.089 0.000 1.150 109 W HN 0.282 nan 8.180 nan 0.000 0.496 110 R N 0.084 120.578 120.500 -0.009 0.000 2.115 110 R HA -0.073 4.267 4.340 0.001 0.000 0.230 110 R C 2.321 178.606 176.300 -0.024 0.000 1.111 110 R CA 1.322 57.383 56.100 -0.063 0.000 0.976 110 R CB -0.958 29.377 30.300 0.057 0.000 0.870 110 R HN 0.117 nan 8.270 nan 0.000 0.445 111 A N 0.749 123.558 122.820 -0.018 0.000 2.168 111 A HA -0.071 4.249 4.320 0.001 0.000 0.215 111 A C 2.069 179.643 177.584 -0.017 0.000 1.152 111 A CA 1.116 53.222 52.037 0.116 0.000 0.716 111 A CB -0.216 18.841 19.000 0.097 0.000 0.794 111 A HN 0.251 nan 8.150 nan 0.000 0.465 112 S N -0.567 115.030 115.700 -0.172 0.000 2.561 112 S HA -0.070 4.400 4.470 0.001 0.000 0.225 112 S C 1.491 175.913 174.600 -0.297 0.000 0.977 112 S CA 0.631 58.692 58.200 -0.232 0.000 0.926 112 S CB -0.337 62.656 63.200 -0.346 0.000 0.769 112 S HN 0.565 nan 8.310 nan 0.000 0.533 113 Q N 0.388 119.995 119.800 -0.322 0.000 2.515 113 Q HA 0.112 4.452 4.340 0.001 0.000 0.212 113 Q C 0.732 176.486 176.000 -0.410 0.000 0.970 113 Q CA 0.119 55.739 55.803 -0.305 0.000 0.941 113 Q CB -1.269 27.345 28.738 -0.206 0.000 0.998 113 Q HN 0.562 nan 8.270 nan 0.000 0.518 114 C N 2.462 121.461 119.300 -0.502 0.000 2.394 114 C HA 0.277 4.738 4.460 0.001 0.000 0.362 114 C C -1.225 173.609 174.990 -0.260 0.000 1.268 114 C CA -1.722 56.969 59.018 -0.546 0.000 1.828 114 C CB 0.336 27.781 27.740 -0.492 0.000 2.442 114 C HN 0.205 nan 8.230 nan 0.000 0.549 115 P HA -0.088 nan 4.420 nan 0.000 0.229 115 P C 0.649 177.726 177.300 -0.372 0.000 1.150 115 P CA 1.463 64.400 63.100 -0.272 0.000 0.765 115 P CB -0.177 31.352 31.700 -0.285 0.000 0.783 116 H N -2.312 116.719 119.070 -0.066 0.000 2.784 116 H HA 0.316 4.873 4.556 0.001 0.000 0.273 116 H C 0.570 175.898 175.328 0.001 0.000 1.112 116 H CA -0.224 55.804 56.048 -0.033 0.000 1.162 116 H CB 0.686 30.431 29.762 -0.028 0.000 1.586 116 H HN 0.189 nan 8.280 nan 0.000 0.548 117 I N 1.039 121.667 120.570 0.096 0.000 2.562 117 I HA 0.094 4.264 4.170 0.001 0.000 0.301 117 I C 0.279 176.479 176.117 0.139 0.000 1.003 117 I CA -1.031 60.369 61.300 0.167 0.000 1.127 117 I CB 2.850 40.993 38.000 0.238 0.000 1.304 117 I HN -0.199 nan 8.210 nan 0.000 0.446 118 V N 6.411 126.458 119.914 0.222 0.000 2.572 118 V HA 0.262 4.382 4.120 0.001 0.000 0.291 118 V C 0.395 176.590 176.094 0.168 0.000 1.039 118 V CA -0.197 62.208 62.300 0.176 0.000 1.055 118 V CB 0.762 32.696 31.823 0.185 0.000 0.969 118 V HN 0.754 nan 8.190 nan 0.000 0.482 119 R N 5.372 125.900 120.500 0.047 0.000 2.491 119 R HA 0.416 4.756 4.340 0.001 0.000 0.283 119 R C -0.168 176.102 176.300 -0.049 0.000 1.072 119 R CA -0.405 55.677 56.100 -0.029 0.000 1.048 119 R CB 0.596 30.883 30.300 -0.022 0.000 0.983 119 R HN 0.825 nan 8.270 nan 0.000 0.450 120 I N 4.393 124.885 120.570 -0.130 0.000 2.428 120 I HA -0.008 4.163 4.170 0.001 0.000 0.289 120 I C 0.953 177.158 176.117 0.148 0.000 1.019 120 I CA -0.143 61.122 61.300 -0.058 0.000 1.351 120 I CB 1.781 39.752 38.000 -0.048 0.000 1.412 120 I HN 0.558 nan 8.210 nan 0.000 0.513 121 V N 4.434 124.436 119.914 0.147 0.000 2.690 121 V HA 0.151 4.272 4.120 0.001 0.000 0.240 121 V C 0.237 176.405 176.094 0.123 0.000 1.078 121 V CA 0.983 63.394 62.300 0.185 0.000 1.102 121 V CB 0.061 32.026 31.823 0.238 0.000 0.800 121 V HN 0.712 nan 8.190 nan 0.000 0.479 122 D N -1.076 119.348 120.400 0.040 0.000 2.596 122 D HA 0.555 5.195 4.640 0.001 0.000 0.234 122 D C -1.450 174.798 176.300 -0.087 0.000 1.181 122 D CA -0.060 53.903 54.000 -0.063 0.000 0.856 122 D CB 3.433 44.227 40.800 -0.010 0.000 1.498 122 D HN -0.063 nan 8.370 nan 0.000 0.446 123 V N 1.686 121.465 119.914 -0.225 0.000 2.588 123 V HA 0.424 4.544 4.120 0.001 0.000 0.304 123 V C -1.190 174.762 176.094 -0.236 0.000 1.042 123 V CA -0.705 61.505 62.300 -0.151 0.000 0.877 123 V CB 1.501 33.205 31.823 -0.198 0.000 0.996 123 V HN 0.433 nan 8.190 nan 0.000 0.425 124 Y N 1.431 121.676 120.300 -0.092 0.000 2.429 124 Y HA 0.505 5.056 4.550 0.001 0.000 0.342 124 Y C 0.317 176.183 175.900 -0.056 0.000 1.004 124 Y CA -0.831 57.230 58.100 -0.065 0.000 1.075 124 Y CB 1.978 40.412 38.460 -0.043 0.000 1.214 124 Y HN 0.671 nan 8.280 nan 0.000 0.455 125 E N 3.282 123.535 120.200 0.088 0.000 2.070 125 E HA 0.314 4.665 4.350 0.001 0.000 0.261 125 E C -1.172 175.480 176.600 0.087 0.000 0.926 125 E CA -0.127 56.307 56.400 0.057 0.000 0.760 125 E CB 0.117 29.821 29.700 0.007 0.000 1.133 125 E HN 0.803 nan 8.360 nan 0.000 0.420 126 N N 2.488 121.247 118.700 0.097 0.000 2.592 126 N HA 0.405 5.145 4.740 0.001 0.000 0.292 126 N C -1.428 174.132 175.510 0.083 0.000 1.260 126 N CA -0.904 52.200 53.050 0.090 0.000 0.910 126 N CB 0.980 39.521 38.487 0.091 0.000 1.257 126 N HN 0.222 nan 8.380 nan 0.000 0.569 127 L N 1.848 123.120 121.223 0.082 0.000 2.298 127 L HA 0.373 4.713 4.340 0.001 0.000 0.284 127 L C -1.576 175.359 176.870 0.108 0.000 1.013 127 L CA -0.496 54.388 54.840 0.074 0.000 0.824 127 L CB 0.025 42.104 42.059 0.035 0.000 1.221 127 L HN 0.496 nan 8.230 nan 0.000 0.418 128 Y N 4.521 124.821 120.300 -0.002 0.000 2.338 128 Y HA 0.556 5.106 4.550 0.001 0.000 0.333 128 Y C 0.687 176.586 175.900 -0.002 0.000 0.968 128 Y CA -0.367 57.730 58.100 -0.004 0.000 1.123 128 Y CB 1.534 39.990 38.460 -0.008 0.000 1.165 128 Y HN 0.790 nan 8.280 nan 0.000 0.452 129 A N 4.035 126.555 122.820 -0.500 0.000 2.791 129 A HA -0.073 4.248 4.320 0.001 0.000 0.292 129 A C 1.729 179.254 177.584 -0.098 0.000 1.487 129 A CA 1.448 53.320 52.037 -0.276 0.000 0.760 129 A CB -2.193 16.709 19.000 -0.163 0.000 1.031 129 A HN 2.425 nan 8.150 nan 0.000 0.503 130 G N -1.899 106.853 108.800 -0.079 0.000 2.238 130 G HA2 -0.379 3.582 3.960 0.001 0.000 0.270 130 G HA3 -0.379 3.582 3.960 0.001 0.000 0.270 130 G C 0.440 175.341 174.900 0.001 0.000 0.977 130 G CA 1.884 46.965 45.100 -0.031 0.000 0.639 130 G HN 1.422 nan 8.290 nan 0.000 0.544 131 R N 0.491 121.006 120.500 0.024 0.000 2.528 131 R HA 0.606 4.947 4.340 0.001 0.000 0.271 131 R C 0.594 176.930 176.300 0.060 0.000 1.056 131 R CA -0.441 55.686 56.100 0.045 0.000 1.117 131 R CB 0.469 30.807 30.300 0.064 0.000 1.085 131 R HN 0.164 nan 8.270 nan 0.000 0.530 132 K N 1.838 122.266 120.400 0.046 0.000 2.234 132 K HA 0.299 4.619 4.320 0.001 0.000 0.282 132 K C -1.327 175.302 176.600 0.048 0.000 1.039 132 K CA -0.368 55.945 56.287 0.043 0.000 0.928 132 K CB 0.692 33.208 32.500 0.026 0.000 1.039 132 K HN 0.523 nan 8.250 nan 0.000 0.470 133 C N 4.533 123.864 119.300 0.052 0.000 2.547 133 C HA 0.442 4.902 4.460 0.001 0.000 0.313 133 C C -0.595 174.412 174.990 0.028 0.000 1.191 133 C CA -0.953 58.089 59.018 0.040 0.000 1.474 133 C CB 0.807 28.579 27.740 0.053 0.000 2.081 133 C HN 0.750 nan 8.230 nan 0.000 0.476 134 L N 3.973 125.202 121.223 0.010 0.000 2.257 134 L HA 0.502 4.842 4.340 0.001 0.000 0.290 134 L C -0.646 176.225 176.870 0.002 0.000 1.044 134 L CA -0.135 54.710 54.840 0.008 0.000 0.810 134 L CB 0.546 42.602 42.059 -0.004 0.000 1.193 134 L HN 0.504 nan 8.230 nan 0.000 0.425 135 L N 5.487 126.726 121.223 0.027 0.000 2.265 135 L HA 0.495 4.835 4.340 0.001 0.000 0.289 135 L C -0.121 176.762 176.870 0.021 0.000 1.033 135 L CA -0.417 54.420 54.840 -0.004 0.000 0.814 135 L CB 1.328 43.364 42.059 -0.039 0.000 1.203 135 L HN 0.489 nan 8.230 nan 0.000 0.423 136 I N 3.836 124.398 120.570 -0.012 0.000 2.371 136 I HA 0.228 4.399 4.170 0.001 0.000 0.290 136 I C -0.162 175.930 176.117 -0.042 0.000 1.028 136 I CA -0.576 60.716 61.300 -0.013 0.000 1.345 136 I CB 1.558 39.559 38.000 0.003 0.000 1.407 136 I HN 0.237 nan 8.210 nan 0.000 0.501 137 V N 7.701 127.588 119.914 -0.045 0.000 2.347 137 V HA 0.433 4.553 4.120 0.001 0.000 0.280 137 V C 0.197 176.299 176.094 0.012 0.000 1.021 137 V CA -0.464 61.779 62.300 -0.095 0.000 0.847 137 V CB 1.173 32.854 31.823 -0.238 0.000 0.990 137 V HN 0.696 nan 8.190 nan 0.000 0.444 138 M N 2.687 122.325 119.600 0.063 0.000 2.662 138 M HA 0.710 5.191 4.480 0.001 0.000 0.310 138 M C -0.162 176.248 176.300 0.184 0.000 1.204 138 M CA -0.954 54.408 55.300 0.104 0.000 0.891 138 M CB 1.701 34.334 32.600 0.054 0.000 1.732 138 M HN 0.652 nan 8.290 nan 0.000 0.467 139 E N 0.033 120.321 120.200 0.145 0.000 2.508 139 E HA 0.076 4.427 4.350 0.001 0.000 0.266 139 E C -0.876 175.692 176.600 -0.053 0.000 1.010 139 E CA -0.482 55.926 56.400 0.014 0.000 0.955 139 E CB 0.439 30.133 29.700 -0.011 0.000 0.946 139 E HN 0.635 nan 8.360 nan 0.000 0.454 140 C N 4.665 123.850 119.300 -0.191 0.000 2.285 140 C HA 0.367 4.828 4.460 0.001 0.000 0.335 140 C C -0.318 174.620 174.990 -0.087 0.000 1.267 140 C CA -0.601 58.339 59.018 -0.131 0.000 1.762 140 C CB -1.243 26.386 27.740 -0.185 0.000 2.365 140 C HN 0.644 nan 8.230 nan 0.000 0.527 141 L N 7.722 128.925 121.223 -0.034 0.000 2.276 141 L HA 0.393 4.733 4.340 0.001 0.000 0.286 141 L C 0.871 177.745 176.870 0.007 0.000 1.024 141 L CA 0.015 54.852 54.840 -0.006 0.000 0.826 141 L CB 1.011 43.080 42.059 0.016 0.000 1.211 141 L HN 0.763 nan 8.230 nan 0.000 0.422 142 D N 1.534 121.939 120.400 0.008 0.000 2.395 142 D HA -0.001 4.639 4.640 0.001 0.000 0.213 142 D C 1.293 177.614 176.300 0.034 0.000 1.110 142 D CA 0.063 54.071 54.000 0.014 0.000 0.835 142 D CB 0.855 41.655 40.800 -0.001 0.000 0.965 142 D HN 0.611 nan 8.370 nan 0.000 0.505 143 G N 0.550 109.388 108.800 0.065 0.000 2.744 143 G HA2 0.338 4.299 3.960 0.001 0.000 0.211 143 G HA3 0.338 4.299 3.960 0.001 0.000 0.211 143 G C 0.979 175.943 174.900 0.106 0.000 1.143 143 G CA 0.261 45.412 45.100 0.086 0.000 0.788 143 G HN 0.670 nan 8.290 nan 0.000 0.534 144 G N -0.375 108.486 108.800 0.102 0.000 2.730 144 G HA2 -0.144 3.816 3.960 0.001 0.000 0.686 144 G HA3 -0.144 3.816 3.960 0.001 0.000 0.686 144 G C -0.464 174.520 174.900 0.140 0.000 1.343 144 G CA -0.618 44.542 45.100 0.100 0.000 0.826 144 G HN 0.409 nan 8.290 nan 0.000 0.582 145 E N 0.007 120.267 120.200 0.100 0.000 2.384 145 E HA 0.263 4.613 4.350 0.001 0.000 0.266 145 E C 1.734 178.389 176.600 0.091 0.000 1.012 145 E CA -0.083 56.364 56.400 0.077 0.000 0.901 145 E CB 1.244 30.994 29.700 0.083 0.000 0.967 145 E HN 0.699 nan 8.360 nan 0.000 0.435 146 L N 3.489 124.697 121.223 -0.024 0.000 2.058 146 L HA -0.307 4.033 4.340 0.001 0.000 0.226 146 L C 1.552 178.331 176.870 -0.152 0.000 1.089 146 L CA 1.987 56.754 54.840 -0.122 0.000 0.799 146 L CB -0.332 41.471 42.059 -0.426 0.000 0.900 146 L HN 0.648 nan 8.230 nan 0.000 0.442 147 F N -1.196 118.788 119.950 0.056 0.000 2.293 147 F HA -0.110 4.418 4.527 0.001 0.000 0.297 147 F C 2.468 178.275 175.800 0.012 0.000 1.089 147 F CA 1.007 59.023 58.000 0.027 0.000 1.377 147 F CB -0.410 38.612 39.000 0.036 0.000 1.051 147 F HN 0.043 nan 8.300 nan 0.000 0.511 148 S N 0.087 115.892 115.700 0.175 0.000 2.370 148 S HA -0.268 4.203 4.470 0.001 0.000 0.226 148 S C 1.941 176.571 174.600 0.050 0.000 1.033 148 S CA 1.409 59.670 58.200 0.103 0.000 1.011 148 S CB -0.385 62.866 63.200 0.085 0.000 0.852 148 S HN 0.229 nan 8.310 nan 0.000 0.457 149 R N 0.672 121.192 120.500 0.033 0.000 2.081 149 R HA 0.016 4.356 4.340 0.001 0.000 0.235 149 R C 1.870 178.111 176.300 -0.098 0.000 1.131 149 R CA 1.230 57.300 56.100 -0.050 0.000 0.960 149 R CB -0.337 29.904 30.300 -0.098 0.000 0.856 149 R HN 0.277 nan 8.270 nan 0.000 0.436 150 I N 1.008 121.516 120.570 -0.103 0.000 2.406 150 I HA -0.167 4.003 4.170 0.001 0.000 0.249 150 I C 2.293 178.350 176.117 -0.100 0.000 1.122 150 I CA 1.106 62.277 61.300 -0.214 0.000 1.431 150 I CB -1.351 36.429 38.000 -0.367 0.000 1.087 150 I HN 0.392 nan 8.210 nan 0.000 0.424 151 Q N 0.767 120.570 119.800 0.004 0.000 2.290 151 Q HA -0.267 4.073 4.340 0.001 0.000 0.211 151 Q C 0.731 176.730 176.000 -0.001 0.000 0.991 151 Q CA 2.090 57.908 55.803 0.026 0.000 0.893 151 Q CB -0.092 28.679 28.738 0.056 0.000 0.913 151 Q HN 0.508 nan 8.270 nan 0.000 0.428 152 D N -0.552 119.833 120.400 -0.025 0.000 2.398 152 D HA 0.091 4.731 4.640 0.001 0.000 0.210 152 D C 0.367 176.642 176.300 -0.041 0.000 1.094 152 D CA -0.166 53.818 54.000 -0.026 0.000 0.839 152 D CB 0.381 41.167 40.800 -0.025 0.000 0.963 152 D HN 0.200 nan 8.370 nan 0.000 0.506 158 F N 3.762 123.695 119.950 -0.029 0.000 2.423 158 F HA 0.477 5.005 4.527 0.001 0.000 0.356 158 F C 0.997 176.782 175.800 -0.024 0.000 1.170 158 F CA 0.132 58.120 58.000 -0.020 0.000 1.163 158 F CB 0.247 39.243 39.000 -0.006 0.000 1.318 158 F HN 0.271 nan 8.300 nan 0.000 0.569 159 T N 0.676 115.173 114.554 -0.095 0.000 2.899 159 T HA 0.194 4.544 4.350 0.001 0.000 0.284 159 T C 1.200 175.674 174.700 -0.377 0.000 1.004 159 T CA -0.413 61.573 62.100 -0.190 0.000 1.043 159 T CB 1.358 70.167 68.868 -0.098 0.000 1.013 159 T HN 0.697 nan 8.240 nan 0.000 0.518 160 E N 1.055 121.101 120.200 -0.256 0.000 2.160 160 E HA -0.255 4.095 4.350 0.001 0.000 0.195 160 E C 2.168 178.654 176.600 -0.190 0.000 0.991 160 E CA 1.050 57.338 56.400 -0.187 0.000 0.810 160 E CB -0.068 29.619 29.700 -0.022 0.000 0.742 160 E HN 0.734 nan 8.360 nan 0.000 0.466 161 R N 0.564 120.943 120.500 -0.202 0.000 2.066 161 R HA -0.141 4.199 4.340 0.001 0.000 0.232 161 R C 2.253 178.407 176.300 -0.243 0.000 1.131 161 R CA 1.726 57.680 56.100 -0.243 0.000 0.955 161 R CB -0.082 30.115 30.300 -0.172 0.000 0.851 161 R HN 0.257 nan 8.270 nan 0.000 0.432 162 E N -0.196 119.892 120.200 -0.187 0.000 2.114 162 E HA -0.272 4.078 4.350 0.001 0.000 0.199 162 E C 1.836 178.393 176.600 -0.072 0.000 1.008 162 E CA 1.507 57.868 56.400 -0.064 0.000 0.810 162 E CB -0.150 29.610 29.700 0.100 0.000 0.739 162 E HN 0.508 nan 8.360 nan 0.000 0.456 163 A N 0.684 123.342 122.820 -0.271 0.000 1.898 163 A HA -0.170 4.150 4.320 0.001 0.000 0.216 163 A C 2.256 179.809 177.584 -0.051 0.000 1.181 163 A CA 1.706 53.696 52.037 -0.078 0.000 0.620 163 A CB -0.552 18.395 19.000 -0.088 0.000 0.819 163 A HN 0.245 nan 8.150 nan 0.000 0.442 164 S N -0.394 115.033 115.700 -0.454 0.000 2.383 164 S HA -0.220 4.251 4.470 0.001 0.000 0.229 164 S C 1.849 176.210 174.600 -0.399 0.000 1.030 164 S CA 1.844 59.494 58.200 -0.917 0.000 1.002 164 S CB -0.354 61.976 63.200 -1.451 0.000 0.829 164 S HN 0.663 nan 8.310 nan 0.000 0.467 165 E N 0.142 120.193 120.200 -0.249 0.000 2.106 165 E HA -0.016 4.335 4.350 0.001 0.000 0.192 165 E C 1.997 178.565 176.600 -0.053 0.000 0.984 165 E CA 1.224 57.545 56.400 -0.131 0.000 0.806 165 E CB -0.157 29.494 29.700 -0.083 0.000 0.750 165 E HN 0.563 nan 8.360 nan 0.000 0.458 166 I N 0.481 121.053 120.570 0.004 0.000 2.315 166 I HA -0.237 3.934 4.170 0.001 0.000 0.248 166 I C 2.259 178.382 176.117 0.009 0.000 1.117 166 I CA 0.663 61.980 61.300 0.028 0.000 1.404 166 I CB -0.030 38.026 38.000 0.092 0.000 1.071 166 I HN 0.188 nan 8.210 nan 0.000 0.419 167 M N 0.217 119.854 119.600 0.061 0.000 2.200 167 M HA -0.168 4.312 4.480 0.001 0.000 0.265 167 M C 2.232 178.630 176.300 0.163 0.000 1.066 167 M CA 1.497 56.899 55.300 0.170 0.000 1.127 167 M CB -0.947 31.865 32.600 0.354 0.000 1.379 167 M HN 0.156 nan 8.290 nan 0.000 0.420 168 K N 0.589 121.007 120.400 0.030 0.000 1.991 168 K HA -0.171 4.149 4.320 0.001 0.000 0.212 168 K C 2.012 178.578 176.600 -0.056 0.000 1.049 168 K CA 2.385 58.669 56.287 -0.006 0.000 0.932 168 K CB -0.014 32.434 32.500 -0.086 0.000 0.717 168 K HN 0.345 nan 8.250 nan 0.000 0.441 169 S N 1.139 116.739 115.700 -0.167 0.000 2.370 169 S HA -0.170 4.301 4.470 0.001 0.000 0.226 169 S C 2.071 176.467 174.600 -0.339 0.000 1.033 169 S CA 1.550 59.492 58.200 -0.430 0.000 1.011 169 S CB -0.766 62.152 63.200 -0.470 0.000 0.852 169 S HN 0.362 nan 8.310 nan 0.000 0.457 170 I N 2.484 122.955 120.570 -0.165 0.000 2.335 170 I HA -0.114 4.056 4.170 0.001 0.000 0.251 170 I C 2.813 178.867 176.117 -0.105 0.000 1.129 170 I CA 1.209 62.431 61.300 -0.130 0.000 1.402 170 I CB -1.074 36.869 38.000 -0.096 0.000 1.069 170 I HN 0.456 nan 8.210 nan 0.000 0.424 171 G N 0.163 108.953 108.800 -0.018 0.000 2.408 171 G HA2 -0.226 3.734 3.960 0.001 0.000 0.217 171 G HA3 -0.226 3.734 3.960 0.001 0.000 0.217 171 G C 1.547 176.453 174.900 0.011 0.000 1.150 171 G CA 0.495 45.625 45.100 0.050 0.000 0.776 171 G HN 0.366 nan 8.290 nan 0.000 0.542 172 E N 0.265 120.443 120.200 -0.038 0.000 2.118 172 E HA -0.034 4.316 4.350 0.001 0.000 0.195 172 E C 2.814 179.439 176.600 0.041 0.000 0.992 172 E CA 0.961 57.352 56.400 -0.016 0.000 0.804 172 E CB -0.181 29.452 29.700 -0.113 0.000 0.741 172 E HN 0.368 nan 8.360 nan 0.000 0.458 173 A N 1.154 123.969 122.820 -0.009 0.000 1.851 173 A HA -0.221 4.100 4.320 0.001 0.000 0.216 173 A C 2.102 179.722 177.584 0.061 0.000 1.195 173 A CA 1.643 53.719 52.037 0.065 0.000 0.622 173 A CB -0.697 18.309 19.000 0.009 0.000 0.831 173 A HN 0.272 nan 8.150 nan 0.000 0.444 174 I N 0.022 120.550 120.570 -0.070 0.000 2.361 174 I HA -0.260 3.910 4.170 0.001 0.000 0.251 174 I C 2.659 178.660 176.117 -0.194 0.000 1.133 174 I CA 1.938 63.104 61.300 -0.224 0.000 1.413 174 I CB -1.426 36.341 38.000 -0.388 0.000 1.073 174 I HN 0.653 nan 8.210 nan 0.000 0.424 175 Q N 0.633 120.413 119.800 -0.033 0.000 2.124 175 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 175 Q C 2.412 178.478 176.000 0.110 0.000 0.977 175 Q CA 1.757 57.589 55.803 0.048 0.000 0.850 175 Q CB -0.315 28.481 28.738 0.097 0.000 0.901 175 Q HN 0.517 nan 8.270 nan 0.000 0.429 176 Y N 0.674 121.004 120.300 0.051 0.000 2.153 176 Y HA -0.174 4.376 4.550 0.001 0.000 0.289 176 Y C 1.873 177.841 175.900 0.114 0.000 1.127 176 Y CA 1.695 59.843 58.100 0.080 0.000 1.131 176 Y CB -0.166 38.344 38.460 0.083 0.000 0.995 176 Y HN 0.087 nan 8.280 nan 0.000 0.505 177 L N -0.657 120.725 121.223 0.266 0.000 1.997 177 L HA -0.368 3.973 4.340 0.001 0.000 0.216 177 L C 2.464 179.466 176.870 0.220 0.000 1.074 177 L CA 2.124 57.118 54.840 0.257 0.000 0.763 177 L CB -1.097 41.156 42.059 0.323 0.000 0.890 177 L HN 0.426 nan 8.230 nan 0.000 0.434 178 H N -0.535 118.557 119.070 0.037 0.000 2.353 178 H HA -0.131 4.426 4.556 0.001 0.000 0.300 178 H C 2.533 177.840 175.328 -0.034 0.000 1.090 178 H CA 1.315 57.371 56.048 0.014 0.000 1.327 178 H CB 0.051 29.833 29.762 0.034 0.000 1.383 178 H HN 0.443 nan 8.280 nan 0.000 0.508 179 S N 1.309 117.037 115.700 0.046 0.000 2.500 179 S HA -0.090 4.380 4.470 0.001 0.000 0.239 179 S C 1.615 176.134 174.600 -0.135 0.000 0.989 179 S CA 1.020 59.186 58.200 -0.057 0.000 0.951 179 S CB -0.729 62.404 63.200 -0.111 0.000 0.759 179 S HN 0.586 nan 8.310 nan 0.000 0.523 180 I N -2.441 118.038 120.570 -0.152 0.000 3.936 180 I HA 0.452 4.622 4.170 0.001 0.000 0.330 180 I C -0.600 175.494 176.117 -0.038 0.000 1.509 180 I CA -0.750 60.472 61.300 -0.129 0.000 1.126 180 I CB -1.000 36.879 38.000 -0.203 0.000 1.115 180 I HN 0.051 nan 8.210 nan 0.000 0.424 181 N N 1.674 120.364 118.700 -0.016 0.000 2.740 181 N HA -0.153 4.587 4.740 0.001 0.000 0.248 181 N C -0.731 174.792 175.510 0.023 0.000 1.062 181 N CA 0.741 53.783 53.050 -0.012 0.000 0.704 181 N CB -1.599 36.875 38.487 -0.021 0.000 0.968 181 N HN 0.561 nan 8.380 nan 0.000 0.547 182 I N -0.231 120.385 120.570 0.078 0.000 2.433 182 I HA 0.617 4.787 4.170 0.001 0.000 0.292 182 I C 0.270 176.490 176.117 0.172 0.000 1.001 182 I CA -1.119 60.259 61.300 0.130 0.000 1.119 182 I CB 1.810 39.937 38.000 0.211 0.000 1.289 182 I HN 0.180 nan 8.210 nan 0.000 0.438 183 A N 4.483 127.372 122.820 0.115 0.000 2.301 183 A HA 0.260 4.581 4.320 0.001 0.000 0.298 183 A C 0.741 178.420 177.584 0.158 0.000 1.185 183 A CA -0.311 51.819 52.037 0.155 0.000 0.830 183 A CB 0.269 19.308 19.000 0.065 0.000 1.112 183 A HN 0.903 nan 8.150 nan 0.000 0.508 184 H N 2.259 121.373 119.070 0.073 0.000 2.333 184 H HA -0.057 4.499 4.556 0.001 0.000 0.302 184 H C 0.752 176.067 175.328 -0.022 0.000 1.075 184 H CA 1.989 57.992 56.048 -0.076 0.000 1.348 184 H CB 0.103 29.767 29.762 -0.163 0.000 1.393 184 H HN 0.933 nan 8.280 nan 0.000 0.509 185 R N -0.521 120.112 120.500 0.222 0.000 3.977 185 R HA -0.202 4.138 4.340 0.001 0.000 0.428 185 R C -0.586 175.793 176.300 0.131 0.000 1.079 185 R CA 1.212 57.387 56.100 0.124 0.000 1.269 185 R CB -1.522 28.803 30.300 0.042 0.000 1.856 185 R HN 0.351 nan 8.270 nan 0.000 0.551 186 D N -0.186 120.435 120.400 0.368 0.000 3.220 186 D HA 0.166 4.806 4.640 0.001 0.000 0.309 186 D C -1.142 175.287 176.300 0.214 0.000 1.276 186 D CA -0.159 54.004 54.000 0.272 0.000 0.736 186 D CB 0.907 41.954 40.800 0.411 0.000 1.304 186 D HN -0.022 nan 8.370 nan 0.000 0.582 187 V N 3.233 123.165 119.914 0.029 0.000 2.299 187 V HA 0.285 4.406 4.120 0.001 0.000 0.255 187 V C 0.423 176.504 176.094 -0.021 0.000 1.100 187 V CA -0.144 62.060 62.300 -0.161 0.000 0.938 187 V CB 0.157 31.838 31.823 -0.235 0.000 1.139 187 V HN 0.216 nan 8.190 nan 0.000 0.490 188 K N 4.395 124.806 120.400 0.018 0.000 2.306 188 K HA 0.677 4.997 4.320 0.001 0.000 0.236 188 K C -2.435 174.220 176.600 0.091 0.000 1.013 188 K CA -2.057 54.277 56.287 0.077 0.000 0.857 188 K CB 1.483 34.042 32.500 0.098 0.000 1.214 188 K HN -0.008 nan 8.250 nan 0.000 0.449 189 P HA -0.163 nan 4.420 nan 0.000 0.218 189 P C 0.160 177.547 177.300 0.146 0.000 1.148 189 P CA 1.298 64.547 63.100 0.248 0.000 0.822 189 P CB 0.107 32.116 31.700 0.516 0.000 0.784 190 E N -1.109 119.167 120.200 0.125 0.000 2.463 190 E HA -0.107 4.243 4.350 0.001 0.000 0.201 190 E C 0.900 177.538 176.600 0.063 0.000 1.045 190 E CA 0.832 57.289 56.400 0.094 0.000 0.872 190 E CB -0.886 28.869 29.700 0.091 0.000 0.797 190 E HN 0.439 nan 8.360 nan 0.000 0.538 191 N N -0.697 118.028 118.700 0.041 0.000 2.187 191 N HA 0.193 4.934 4.740 0.001 0.000 0.212 191 N C -0.809 174.681 175.510 -0.032 0.000 1.152 191 N CA -0.137 52.924 53.050 0.019 0.000 0.872 191 N CB 0.715 39.217 38.487 0.025 0.000 1.025 191 N HN -0.017 nan 8.380 nan 0.000 0.514 192 L N 1.914 123.104 121.223 -0.055 0.000 2.313 192 L HA 0.576 4.916 4.340 0.001 0.000 0.283 192 L C -0.882 175.899 176.870 -0.148 0.000 1.013 192 L CA -0.561 54.205 54.840 -0.123 0.000 0.816 192 L CB 1.290 43.249 42.059 -0.167 0.000 1.236 192 L HN -0.115 nan 8.230 nan 0.000 0.419 193 L N 2.017 123.135 121.223 -0.175 0.000 2.376 193 L HA 0.551 4.891 4.340 0.001 0.000 0.258 193 L C -1.314 175.417 176.870 -0.232 0.000 1.013 193 L CA -0.916 53.840 54.840 -0.139 0.000 0.822 193 L CB 2.013 44.057 42.059 -0.025 0.000 1.388 193 L HN 0.251 nan 8.230 nan 0.000 0.413 194 Y N -0.341 119.951 120.300 -0.013 0.000 2.361 194 Y HA 0.280 4.831 4.550 0.001 0.000 0.332 194 Y C 1.419 177.311 175.900 -0.013 0.000 1.101 194 Y CA -0.207 57.884 58.100 -0.014 0.000 1.137 194 Y CB 2.021 40.465 38.460 -0.027 0.000 1.207 194 Y HN 0.754 nan 8.280 nan 0.000 0.463 195 T N -1.892 112.758 114.554 0.160 0.000 2.684 195 T HA 0.022 4.373 4.350 0.001 0.000 0.253 195 T C 0.715 175.443 174.700 0.046 0.000 1.057 195 T CA 1.009 63.149 62.100 0.066 0.000 1.162 195 T CB -0.519 68.370 68.868 0.035 0.000 0.868 195 T HN 0.501 nan 8.240 nan 0.000 0.409 196 S N 0.400 116.128 115.700 0.047 0.000 2.748 196 S HA 0.543 5.014 4.470 0.001 0.000 0.299 196 S C 0.427 175.033 174.600 0.010 0.000 1.119 196 S CA -1.131 57.079 58.200 0.017 0.000 0.997 196 S CB 1.580 64.782 63.200 0.002 0.000 1.223 196 S HN 0.279 nan 8.310 nan 0.000 0.541 197 K N -0.342 120.048 120.400 -0.016 0.000 2.358 197 K HA 0.197 4.517 4.320 0.001 0.000 0.197 197 K C -0.198 176.361 176.600 -0.070 0.000 1.025 197 K CA -0.360 55.900 56.287 -0.046 0.000 1.104 197 K CB 0.219 32.699 32.500 -0.035 0.000 0.855 197 K HN 0.300 nan 8.250 nan 0.000 0.531 198 R N 1.447 121.918 120.500 -0.049 0.000 2.802 198 R HA -0.066 4.275 4.340 0.001 0.000 0.264 198 R C -1.379 174.877 176.300 -0.074 0.000 0.996 198 R CA -1.093 54.978 56.100 -0.048 0.000 1.123 198 R CB -0.857 29.428 30.300 -0.026 0.000 0.996 198 R HN 0.058 nan 8.270 nan 0.000 0.444 199 P HA -0.181 nan 4.420 nan 0.000 0.213 199 P C -0.056 177.207 177.300 -0.061 0.000 1.170 199 P CA 1.433 64.493 63.100 -0.067 0.000 0.902 199 P CB 0.014 31.688 31.700 -0.042 0.000 0.789 200 N N 0.272 118.956 118.700 -0.027 0.000 2.683 200 N HA 0.254 4.995 4.740 0.001 0.000 0.256 200 N C -0.003 175.528 175.510 0.034 0.000 1.270 200 N CA -0.613 52.440 53.050 0.004 0.000 0.954 200 N CB -0.163 38.328 38.487 0.007 0.000 1.289 200 N HN 0.197 nan 8.380 nan 0.000 0.508 201 A N 0.889 123.730 122.820 0.036 0.000 2.409 201 A HA 0.280 4.601 4.320 0.001 0.000 0.262 201 A C 0.378 178.122 177.584 0.266 0.000 1.113 201 A CA -0.366 51.743 52.037 0.120 0.000 0.790 201 A CB 0.300 19.360 19.000 0.101 0.000 1.046 201 A HN 0.314 nan 8.150 nan 0.000 0.496 202 I N 2.034 122.708 120.570 0.173 0.000 2.529 202 I HA 0.061 4.232 4.170 0.001 0.000 0.284 202 I C 0.106 176.275 176.117 0.088 0.000 1.082 202 I CA -0.213 61.168 61.300 0.135 0.000 1.406 202 I CB 0.854 38.860 38.000 0.010 0.000 1.405 202 I HN 0.563 nan 8.210 nan 0.000 0.548 203 L N 8.383 129.609 121.223 0.005 0.000 2.331 203 L HA 0.363 4.704 4.340 0.001 0.000 0.278 203 L C -0.400 176.461 176.870 -0.015 0.000 1.106 203 L CA 0.384 55.070 54.840 -0.257 0.000 0.824 203 L CB 0.145 41.965 42.059 -0.398 0.000 1.142 203 L HN 0.496 nan 8.230 nan 0.000 0.443 204 K N 4.232 124.587 120.400 -0.076 0.000 2.435 204 K HA 0.518 4.839 4.320 0.001 0.000 0.251 204 K C -1.622 174.972 176.600 -0.010 0.000 0.954 204 K CA -1.045 55.252 56.287 0.016 0.000 0.820 204 K CB 2.452 34.967 32.500 0.026 0.000 1.292 204 K HN 0.385 nan 8.250 nan 0.000 0.436 205 L N 0.810 122.053 121.223 0.033 0.000 2.325 205 L HA 0.519 4.859 4.340 0.001 0.000 0.279 205 L C -0.242 176.691 176.870 0.105 0.000 1.054 205 L CA 0.579 55.417 54.840 -0.003 0.000 0.804 205 L CB 1.779 43.792 42.059 -0.078 0.000 1.200 205 L HN 0.713 nan 8.230 nan 0.000 0.436 206 T N 1.786 116.393 114.554 0.089 0.000 2.716 206 T HA 0.426 4.776 4.350 0.001 0.000 0.286 206 T C -1.674 173.110 174.700 0.140 0.000 1.052 206 T CA -0.258 61.950 62.100 0.181 0.000 1.024 206 T CB 0.813 69.775 68.868 0.158 0.000 1.349 206 T HN 0.837 nan 8.240 nan 0.000 0.525 207 D N 0.187 120.668 120.400 0.134 0.000 4.844 207 D HA -0.150 4.490 4.640 0.001 0.000 0.239 207 D C -0.589 175.532 176.300 -0.298 0.000 1.115 207 D CA 0.525 54.544 54.000 0.031 0.000 1.241 207 D CB -0.847 39.982 40.800 0.049 0.000 0.748 207 D HN 0.433 nan 8.370 nan 0.000 0.368 208 F N 0.972 120.753 119.950 -0.283 0.000 2.639 208 F HA 0.335 4.862 4.527 0.001 0.000 0.300 208 F C 2.261 177.913 175.800 -0.246 0.000 1.109 208 F CA 0.210 58.010 58.000 -0.334 0.000 1.335 208 F CB 0.697 39.520 39.000 -0.295 0.000 1.014 208 F HN 0.412 nan 8.300 nan 0.000 0.537 209 G N -0.821 107.858 108.800 -0.202 0.000 2.586 209 G HA2 -0.199 3.761 3.960 0.001 0.000 0.215 209 G HA3 -0.199 3.761 3.960 0.001 0.000 0.215 209 G C 0.948 175.521 174.900 -0.544 0.000 1.128 209 G CA 0.798 45.677 45.100 -0.368 0.000 0.774 209 G HN 0.327 nan 8.290 nan 0.000 0.543 210 F N -0.092 119.787 119.950 -0.119 0.000 2.856 210 F HA 0.521 5.049 4.527 0.001 0.000 0.338 210 F C 1.308 177.036 175.800 -0.119 0.000 1.100 210 F CA -1.321 56.619 58.000 -0.099 0.000 1.150 210 F CB 0.078 39.025 39.000 -0.089 0.000 1.101 210 F HN 0.130 nan 8.300 nan 0.000 0.548 211 A N 1.468 124.276 122.820 -0.020 0.000 2.511 211 A HA 0.405 4.725 4.320 0.001 0.000 0.242 211 A C 0.314 177.947 177.584 0.082 0.000 1.069 211 A CA 0.327 52.359 52.037 -0.008 0.000 0.763 211 A CB 0.167 19.202 19.000 0.057 0.000 1.001 211 A HN 0.284 nan 8.150 nan 0.000 0.498 212 K N 0.985 121.432 120.400 0.078 0.000 2.426 212 K HA 0.357 4.677 4.320 0.001 0.000 0.251 212 K C -0.267 176.368 176.600 0.059 0.000 0.941 212 K CA -0.588 55.738 56.287 0.066 0.000 0.808 212 K CB 2.331 34.859 32.500 0.046 0.000 1.265 212 K HN 0.907 nan 8.250 nan 0.000 0.432 213 E N 0.420 120.649 120.200 0.047 0.000 2.385 213 E HA 0.274 4.624 4.350 0.001 0.000 0.254 213 E C -0.609 175.993 176.600 0.003 0.000 1.228 213 E CA -0.169 56.251 56.400 0.033 0.000 0.956 213 E CB 1.060 30.780 29.700 0.033 0.000 1.116 213 E HN 0.488 nan 8.360 nan 0.000 0.507 228 Y N 0.909 121.100 120.300 -0.182 0.000 2.651 228 Y HA -0.094 4.457 4.550 0.001 0.000 0.296 228 Y C 1.220 177.112 175.900 -0.014 0.000 1.150 228 Y CA 1.029 59.093 58.100 -0.059 0.000 1.348 228 Y CB -0.576 37.908 38.460 0.040 0.000 0.983 228 Y HN 0.413 nan 8.280 nan 0.000 0.555 229 Y N -2.053 117.876 120.300 -0.618 0.000 2.445 229 Y HA 0.432 4.982 4.550 0.000 0.000 0.247 229 Y C 0.521 176.291 175.900 -0.216 0.000 1.129 229 Y CA -1.219 56.599 58.100 -0.471 0.000 1.251 229 Y CB -0.898 37.158 38.460 -0.674 0.000 1.176 229 Y HN -0.066 nan 8.280 nan 0.000 0.522 230 V N 2.669 122.271 119.914 -0.521 0.000 2.872 230 V HA 0.486 4.606 4.120 0.001 0.000 0.307 230 V C 0.690 176.728 176.094 -0.094 0.000 1.072 230 V CA -0.237 61.901 62.300 -0.271 0.000 1.148 230 V CB 0.344 31.969 31.823 -0.329 0.000 0.954 230 V HN 0.553 nan 8.190 nan 0.000 0.490 231 A N 7.108 129.909 122.820 -0.033 0.000 2.332 231 A HA 0.546 4.866 4.320 0.001 0.000 0.258 231 A C -1.482 176.093 177.584 -0.016 0.000 1.087 231 A CA -0.957 51.077 52.037 -0.006 0.000 0.802 231 A CB -0.001 19.006 19.000 0.012 0.000 1.042 231 A HN 0.790 nan 8.150 nan 0.000 0.489 232 P HA -0.104 nan 4.420 nan 0.000 0.218 232 P C 0.623 177.919 177.300 -0.007 0.000 1.149 232 P CA 1.401 64.499 63.100 -0.002 0.000 0.817 232 P CB 0.170 31.878 31.700 0.013 0.000 0.785 233 E N -0.664 119.535 120.200 -0.000 0.000 2.106 233 E HA -0.090 4.260 4.350 0.001 0.000 0.192 233 E C 1.926 178.517 176.600 -0.015 0.000 0.984 233 E CA 0.731 57.127 56.400 -0.006 0.000 0.806 233 E CB -1.446 28.258 29.700 0.007 0.000 0.750 233 E HN 0.036 nan 8.360 nan 0.000 0.458 234 V N 0.964 120.870 119.914 -0.015 0.000 2.626 234 V HA -0.109 4.011 4.120 0.001 0.000 0.252 234 V C 0.667 176.744 176.094 -0.029 0.000 1.067 234 V CA 0.899 63.188 62.300 -0.020 0.000 1.081 234 V CB -0.781 31.030 31.823 -0.019 0.000 0.686 234 V HN 0.229 nan 8.190 nan 0.000 0.468 235 L N 0.148 121.351 121.223 -0.032 0.000 2.264 235 L HA 0.865 5.206 4.340 0.001 0.000 0.287 235 L C 0.266 177.117 176.870 -0.032 0.000 1.039 235 L CA -0.213 54.607 54.840 -0.033 0.000 0.829 235 L CB 0.217 42.254 42.059 -0.037 0.000 1.211 235 L HN 0.091 nan 8.230 nan 0.000 0.427 236 G N 3.585 112.366 108.800 -0.032 0.000 2.981 236 G HA2 -0.125 3.835 3.960 0.001 0.000 0.686 236 G HA3 -0.125 3.835 3.960 0.001 0.000 0.686 236 G C -1.689 173.183 174.900 -0.048 0.000 1.068 236 G CA -0.313 44.765 45.100 -0.038 0.000 0.806 236 G HN 0.562 nan 8.290 nan 0.000 0.568 237 P HA -0.028 nan 4.420 nan 0.000 0.214 237 P C 0.661 177.896 177.300 -0.108 0.000 1.162 237 P CA 1.587 64.643 63.100 -0.073 0.000 0.879 237 P CB 0.047 31.703 31.700 -0.073 0.000 0.786 238 E N -2.007 118.122 120.200 -0.117 0.000 7.677 238 E HA -0.140 4.210 4.350 0.001 0.000 0.462 238 E C -0.118 176.316 176.600 -0.276 0.000 0.444 238 E CA 0.257 56.564 56.400 -0.156 0.000 0.787 238 E CB 0.103 29.728 29.700 -0.126 0.000 0.972 238 E HN -0.095 nan 8.360 nan 0.000 0.265 239 K N 1.909 122.129 120.400 -0.299 0.000 2.220 239 K HA 0.361 4.682 4.320 0.001 0.000 0.265 239 K C 0.271 176.488 176.600 -0.637 0.000 0.988 239 K CA 0.073 56.070 56.287 -0.484 0.000 1.369 239 K CB -0.037 32.311 32.500 -0.254 0.000 2.234 239 K HN 0.610 nan 8.250 nan 0.000 0.900 240 Y N 0.587 120.864 120.300 -0.039 0.000 2.719 240 Y HA 0.104 4.655 4.550 0.001 0.000 0.251 240 Y C 0.385 176.257 175.900 -0.046 0.000 1.159 240 Y CA -0.431 57.644 58.100 -0.041 0.000 1.166 240 Y CB 0.565 39.003 38.460 -0.038 0.000 1.219 240 Y HN 0.425 nan 8.280 nan 0.000 0.551 241 D N 0.204 120.625 120.400 0.034 0.000 2.224 241 D HA -0.131 4.509 4.640 0.001 0.000 0.205 241 D C 1.811 178.122 176.300 0.018 0.000 0.965 241 D CA 0.884 54.894 54.000 0.016 0.000 0.852 241 D CB 0.144 40.940 40.800 -0.008 0.000 0.947 241 D HN 0.154 nan 8.370 nan 0.000 0.494 242 K N 0.516 120.898 120.400 -0.029 0.000 2.148 242 K HA -0.053 4.268 4.320 0.001 0.000 0.204 242 K C 1.706 178.345 176.600 0.065 0.000 1.050 242 K CA 1.184 57.385 56.287 -0.143 0.000 0.942 242 K CB 0.112 32.419 32.500 -0.320 0.000 0.724 242 K HN 0.199 nan 8.250 nan 0.000 0.446 243 S N -0.647 115.114 115.700 0.102 0.000 2.558 243 S HA -0.079 4.392 4.470 0.001 0.000 0.217 243 S C 2.115 176.794 174.600 0.132 0.000 0.975 243 S CA 0.379 58.659 58.200 0.133 0.000 0.912 243 S CB -0.414 62.850 63.200 0.107 0.000 0.776 243 S HN 0.514 nan 8.310 nan 0.000 0.526 244 C N 1.684 121.045 119.300 0.102 0.000 2.450 244 C HA 0.006 4.466 4.460 0.001 0.000 0.279 244 C C 2.041 177.117 174.990 0.142 0.000 1.335 244 C CA 0.825 59.889 59.018 0.077 0.000 1.749 244 C CB -1.252 26.495 27.740 0.012 0.000 1.963 244 C HN 0.460 nan 8.230 nan 0.000 0.501 245 D N 0.801 121.295 120.400 0.156 0.000 2.178 245 D HA -0.065 4.575 4.640 0.001 0.000 0.202 245 D C 2.307 178.647 176.300 0.066 0.000 0.974 245 D CA 1.207 55.284 54.000 0.129 0.000 0.841 245 D CB -0.267 40.655 40.800 0.203 0.000 0.953 245 D HN 0.475 nan 8.370 nan 0.000 0.478 246 M N -0.781 118.881 119.600 0.104 0.000 2.200 246 M HA -0.103 4.378 4.480 0.001 0.000 0.265 246 M C 2.186 178.526 176.300 0.066 0.000 1.066 246 M CA 0.663 55.978 55.300 0.026 0.000 1.127 246 M CB -1.005 31.639 32.600 0.073 0.000 1.379 246 M HN 0.296 nan 8.290 nan 0.000 0.420 247 W N 1.839 123.115 121.300 -0.039 0.000 2.332 247 W HA -0.221 4.439 4.660 0.001 0.000 0.321 247 W C 2.078 178.571 176.519 -0.042 0.000 1.219 247 W CA 2.076 59.398 57.345 -0.038 0.000 1.277 247 W CB -0.599 28.839 29.460 -0.037 0.000 1.161 247 W HN 0.210 nan 8.180 nan 0.000 0.476 248 S N 1.532 117.373 115.700 0.236 0.000 2.380 248 S HA -0.264 4.206 4.470 0.001 0.000 0.229 248 S C 1.740 176.313 174.600 -0.046 0.000 1.043 248 S CA 1.911 60.173 58.200 0.103 0.000 1.038 248 S CB -0.815 62.444 63.200 0.098 0.000 0.872 248 S HN 0.173 nan 8.310 nan 0.000 0.456 249 L N 1.463 122.626 121.223 -0.100 0.000 2.017 249 L HA -0.034 4.306 4.340 0.001 0.000 0.208 249 L C 2.634 179.434 176.870 -0.118 0.000 1.073 249 L CA 1.843 56.590 54.840 -0.154 0.000 0.745 249 L CB -1.461 40.386 42.059 -0.353 0.000 0.894 249 L HN 0.393 nan 8.230 nan 0.000 0.432 250 G N -1.139 107.550 108.800 -0.185 0.000 2.469 250 G HA2 -0.237 3.723 3.960 0.001 0.000 0.219 250 G HA3 -0.237 3.723 3.960 0.001 0.000 0.219 250 G C 1.572 176.321 174.900 -0.252 0.000 1.150 250 G CA 1.292 46.251 45.100 -0.235 0.000 0.763 250 G HN 0.287 nan 8.290 nan 0.000 0.561 251 V N 1.053 120.761 119.914 -0.344 0.000 2.244 251 V HA -0.136 3.984 4.120 0.001 0.000 0.244 251 V C 2.756 178.856 176.094 0.011 0.000 1.042 251 V CA 1.685 63.849 62.300 -0.227 0.000 1.006 251 V CB -0.610 31.099 31.823 -0.191 0.000 0.641 251 V HN 0.365 nan 8.190 nan 0.000 0.446 252 I N -0.436 120.170 120.570 0.061 0.000 2.087 252 I HA -0.420 3.750 4.170 0.001 0.000 0.240 252 I C 2.593 178.850 176.117 0.233 0.000 1.054 252 I CA 2.548 63.966 61.300 0.198 0.000 1.311 252 I CB -0.446 37.646 38.000 0.153 0.000 1.024 252 I HN 0.291 nan 8.210 nan 0.000 0.402 253 M N -0.651 119.046 119.600 0.162 0.000 2.089 253 M HA -0.338 4.143 4.480 0.001 0.000 0.257 253 M C 2.433 178.850 176.300 0.196 0.000 1.071 253 M CA 2.146 57.555 55.300 0.181 0.000 1.096 253 M CB -0.376 32.309 32.600 0.141 0.000 1.330 253 M HN 0.279 nan 8.290 nan 0.000 0.403 254 Y N 0.998 121.340 120.300 0.071 0.000 2.014 254 Y HA -0.322 4.229 4.550 0.001 0.000 0.270 254 Y C 1.992 177.963 175.900 0.118 0.000 1.145 254 Y CA 2.616 60.803 58.100 0.146 0.000 1.106 254 Y CB -0.518 37.906 38.460 -0.061 0.000 0.968 254 Y HN 0.228 nan 8.280 nan 0.000 0.484 255 I N -0.070 120.657 120.570 0.261 0.000 2.145 255 I HA -0.409 3.762 4.170 0.001 0.000 0.244 255 I C 2.557 178.724 176.117 0.083 0.000 1.075 255 I CA 1.674 63.020 61.300 0.077 0.000 1.332 255 I CB -0.733 37.236 38.000 -0.052 0.000 1.033 255 I HN 0.364 nan 8.210 nan 0.000 0.410 256 L N 0.173 121.583 121.223 0.311 0.000 2.089 256 L HA -0.269 4.072 4.340 0.001 0.000 0.213 256 L C 2.457 179.441 176.870 0.190 0.000 1.079 256 L CA 1.690 56.785 54.840 0.424 0.000 0.758 256 L CB -0.341 41.951 42.059 0.389 0.000 0.891 256 L HN 0.333 nan 8.230 nan 0.000 0.433 257 L N -1.553 119.610 121.223 -0.099 0.000 2.492 257 L HA -0.121 4.220 4.340 0.001 0.000 0.223 257 L C 2.095 178.561 176.870 -0.673 0.000 1.132 257 L CA 0.466 55.061 54.840 -0.408 0.000 0.850 257 L CB -0.068 41.633 42.059 -0.598 0.000 0.966 257 L HN 0.548 nan 8.230 nan 0.000 0.454 258 C N -4.558 114.375 119.300 -0.611 0.000 2.845 258 C HA 0.740 5.201 4.460 0.001 0.000 0.393 258 C C 1.532 176.376 174.990 -0.243 0.000 1.712 258 C CA 0.278 58.927 59.018 -0.616 0.000 2.337 258 C CB 0.779 27.883 27.740 -1.059 0.000 2.312 258 C HN 0.392 nan 8.230 nan 0.000 0.623 259 G N 0.213 108.864 108.800 -0.247 0.000 2.321 259 G HA2 0.133 4.094 3.960 0.001 0.000 0.174 259 G HA3 0.133 4.094 3.960 0.001 0.000 0.174 259 G C -0.389 174.582 174.900 0.117 0.000 1.008 259 G CA 0.284 45.381 45.100 -0.006 0.000 0.739 259 G HN 1.325 nan 8.290 nan 0.000 0.502 260 Y N -1.750 118.629 120.300 0.132 0.000 2.581 260 Y HA 0.834 5.385 4.550 0.001 0.000 0.345 260 Y C -2.861 173.210 175.900 0.286 0.000 1.036 260 Y CA -3.320 54.904 58.100 0.207 0.000 1.042 260 Y CB 0.493 39.144 38.460 0.318 0.000 1.289 260 Y HN 0.000 nan 8.280 nan 0.000 0.471 261 P HA 0.041 nan 4.420 nan 0.000 0.271 261 P C -2.027 175.077 177.300 -0.327 0.000 1.238 261 P CA -0.913 62.207 63.100 0.034 0.000 0.794 261 P CB 0.452 32.193 31.700 0.068 0.000 0.959 262 P HA 0.076 nan 4.420 nan 0.000 0.235 262 P C -0.464 176.087 177.300 -1.249 0.000 1.177 262 P CA 0.984 63.135 63.100 -1.581 0.000 0.785 262 P CB 0.313 30.642 31.700 -2.286 0.000 0.885 263 F N 0.949 120.656 119.950 -0.404 0.000 2.536 263 F HA 0.441 4.968 4.527 0.001 0.000 0.322 263 F C 0.283 176.036 175.800 -0.078 0.000 1.144 263 F CA -1.146 56.718 58.000 -0.228 0.000 0.924 263 F CB 1.491 40.435 39.000 -0.093 0.000 1.181 263 F HN -0.113 nan 8.300 nan 0.000 0.438 264 Y N -0.730 119.669 120.300 0.165 0.000 2.715 264 Y HA 0.801 5.351 4.550 0.001 0.000 0.331 264 Y C -0.681 175.267 175.900 0.081 0.000 1.197 264 Y CA -1.401 56.765 58.100 0.110 0.000 1.079 264 Y CB 1.587 40.099 38.460 0.087 0.000 1.298 264 Y HN 0.405 nan 8.280 nan 0.000 0.477 276 K N 0.757 121.137 120.400 -0.032 0.000 2.074 276 K HA -0.133 4.187 4.320 0.001 0.000 0.209 276 K C 1.241 177.781 176.600 -0.099 0.000 1.048 276 K CA 2.680 58.921 56.287 -0.076 0.000 0.926 276 K CB -0.035 32.433 32.500 -0.055 0.000 0.713 276 K HN 0.552 nan 8.250 nan 0.000 0.444 277 T N 0.243 114.762 114.554 -0.058 0.000 2.857 277 T HA -0.038 4.312 4.350 0.001 0.000 0.266 277 T C 1.731 176.403 174.700 -0.047 0.000 1.048 277 T CA 0.933 63.003 62.100 -0.051 0.000 1.139 277 T CB -0.173 68.682 68.868 -0.022 0.000 0.874 277 T HN 0.299 nan 8.240 nan 0.000 0.455 278 R N 0.647 121.140 120.500 -0.011 0.000 2.105 278 R HA 0.003 4.344 4.340 0.001 0.000 0.239 278 R C 2.353 178.580 176.300 -0.121 0.000 1.135 278 R CA 1.185 57.319 56.100 0.057 0.000 0.967 278 R CB -0.702 29.727 30.300 0.215 0.000 0.861 278 R HN 0.396 nan 8.270 nan 0.000 0.442 279 I N 0.674 120.974 120.570 -0.450 0.000 2.099 279 I HA -0.307 3.863 4.170 0.001 0.000 0.239 279 I C 2.423 178.327 176.117 -0.355 0.000 1.066 279 I CA 1.552 62.408 61.300 -0.741 0.000 1.324 279 I CB -0.271 37.331 38.000 -0.662 0.000 1.037 279 I HN 0.096 nan 8.210 nan 0.000 0.401 280 R N -0.114 120.245 120.500 -0.236 0.000 2.139 280 R HA -0.166 4.175 4.340 0.001 0.000 0.243 280 R C 2.183 178.434 176.300 -0.083 0.000 1.145 280 R CA 1.318 57.322 56.100 -0.160 0.000 0.976 280 R CB -0.258 29.970 30.300 -0.120 0.000 0.866 280 R HN 0.343 nan 8.270 nan 0.000 0.449 281 M N -1.359 118.214 119.600 -0.044 0.000 2.334 281 M HA 0.123 4.603 4.480 0.001 0.000 0.266 281 M C 1.117 177.475 176.300 0.097 0.000 1.082 281 M CA 1.097 56.410 55.300 0.021 0.000 1.141 281 M CB -0.166 32.452 32.600 0.029 0.000 1.380 281 M HN 0.451 nan 8.290 nan 0.000 0.440 282 G N 2.040 110.952 108.800 0.185 0.000 2.204 282 G HA2 -0.221 3.740 3.960 0.001 0.000 0.244 282 G HA3 -0.221 3.740 3.960 0.001 0.000 0.244 282 G C -0.139 175.019 174.900 0.430 0.000 1.062 282 G CA -0.135 45.212 45.100 0.413 0.000 0.798 282 G HN 0.513 nan 8.290 nan 0.000 0.496 283 Q N -0.278 119.777 119.800 0.425 0.000 2.406 283 Q HA 0.568 4.908 4.340 0.001 0.000 0.242 283 Q C 0.088 176.233 176.000 0.242 0.000 1.036 283 Q CA -0.450 55.486 55.803 0.220 0.000 0.904 283 Q CB 0.498 29.317 28.738 0.135 0.000 1.244 283 Q HN 0.771 nan 8.270 nan 0.000 0.478 284 Y N -0.211 119.939 120.300 -0.249 0.000 2.728 284 Y HA 0.653 5.204 4.550 0.001 0.000 0.330 284 Y C -0.841 174.748 175.900 -0.519 0.000 1.234 284 Y CA -1.350 56.400 58.100 -0.583 0.000 1.070 284 Y CB 1.209 38.982 38.460 -1.144 0.000 1.300 284 Y HN 0.399 nan 8.280 nan 0.000 0.467 285 E N 0.096 119.941 120.200 -0.591 0.000 2.456 285 E HA 0.438 4.789 4.350 0.001 0.000 0.278 285 E C -2.009 174.123 176.600 -0.780 0.000 1.034 285 E CA -0.979 55.031 56.400 -0.650 0.000 0.846 285 E CB 2.240 31.750 29.700 -0.316 0.000 1.460 285 E HN 0.516 nan 8.360 nan 0.000 0.463 286 F N 0.783 120.476 119.950 -0.429 0.000 2.334 286 F HA 0.333 4.861 4.527 0.001 0.000 0.343 286 F C -2.242 173.412 175.800 -0.244 0.000 1.136 286 F CA -1.924 55.582 58.000 -0.824 0.000 1.237 286 F CB 0.825 39.291 39.000 -0.889 0.000 1.525 286 F HN 0.010 nan 8.300 nan 0.000 0.528 287 P HA 0.006 nan 4.420 nan 0.000 0.269 287 P C -0.316 177.204 177.300 0.366 0.000 1.209 287 P CA -0.016 63.244 63.100 0.267 0.000 0.776 287 P CB 0.604 32.477 31.700 0.288 0.000 0.876 288 N N 3.636 122.454 118.700 0.197 0.000 2.483 288 N HA 0.128 4.868 4.740 0.001 0.000 0.269 288 N C -1.675 173.872 175.510 0.061 0.000 1.209 288 N CA -1.185 51.932 53.050 0.112 0.000 0.969 288 N CB -0.266 38.265 38.487 0.073 0.000 1.173 288 N HN 0.287 nan 8.380 nan 0.000 0.475 289 P HA 0.002 nan 4.420 nan 0.000 0.225 289 P C 0.739 177.795 177.300 -0.406 0.000 1.156 289 P CA 0.914 63.928 63.100 -0.144 0.000 0.787 289 P CB 0.434 32.062 31.700 -0.120 0.000 0.802 290 E N -0.768 119.158 120.200 -0.455 0.000 2.033 290 E HA -0.179 4.172 4.350 0.001 0.000 0.199 290 E C 0.942 177.319 176.600 -0.372 0.000 1.011 290 E CA 1.433 57.482 56.400 -0.584 0.000 0.815 290 E CB -0.839 28.708 29.700 -0.256 0.000 0.755 290 E HN 0.378 nan 8.360 nan 0.000 0.451 291 W N 0.351 121.599 121.300 -0.086 0.000 3.438 291 W HA 0.182 4.842 4.660 0.001 0.000 0.322 291 W C 1.508 177.999 176.519 -0.047 0.000 1.261 291 W CA 0.002 57.318 57.345 -0.048 0.000 1.788 291 W CB 0.286 29.771 29.460 0.041 0.000 1.065 291 W HN -0.021 nan 8.180 nan 0.000 0.715 292 S N -0.087 115.676 115.700 0.105 0.000 2.421 292 S HA -0.072 4.398 4.470 0.001 0.000 0.224 292 S C 1.307 175.939 174.600 0.053 0.000 1.035 292 S CA 0.747 58.995 58.200 0.080 0.000 0.953 292 S CB 0.021 63.254 63.200 0.055 0.000 0.810 292 S HN 0.144 nan 8.310 nan 0.000 0.497 293 E N 1.096 121.318 120.200 0.038 0.000 2.476 293 E HA 0.274 4.625 4.350 0.001 0.000 0.196 293 E C -0.389 176.213 176.600 0.004 0.000 1.029 293 E CA -0.078 56.335 56.400 0.023 0.000 0.896 293 E CB 0.220 29.936 29.700 0.027 0.000 1.012 293 E HN 0.188 nan 8.360 nan 0.000 0.475 294 V N 2.698 122.615 119.914 0.005 0.000 2.461 294 V HA 0.082 4.203 4.120 0.001 0.000 0.275 294 V C 0.538 176.621 176.094 -0.019 0.000 1.047 294 V CA -0.572 61.718 62.300 -0.017 0.000 0.955 294 V CB 1.247 33.064 31.823 -0.009 0.000 0.988 294 V HN 0.188 nan 8.190 nan 0.000 0.471 295 S N 3.161 118.845 115.700 -0.027 0.000 2.566 295 S HA -0.006 4.465 4.470 0.001 0.000 0.280 295 S C 1.026 175.567 174.600 -0.098 0.000 1.343 295 S CA 0.073 58.251 58.200 -0.036 0.000 1.036 295 S CB 0.690 63.894 63.200 0.008 0.000 0.866 295 S HN 0.893 nan 8.310 nan 0.000 0.526 296 E N 1.185 121.333 120.200 -0.087 0.000 2.347 296 E HA -0.174 4.176 4.350 0.001 0.000 0.196 296 E C 1.758 178.285 176.600 -0.122 0.000 1.008 296 E CA 1.426 57.752 56.400 -0.124 0.000 0.852 296 E CB -0.266 29.384 29.700 -0.084 0.000 0.783 296 E HN 0.907 nan 8.360 nan 0.000 0.505 297 E N -0.278 119.875 120.200 -0.078 0.000 2.152 297 E HA -0.130 4.220 4.350 0.001 0.000 0.192 297 E C 1.905 178.397 176.600 -0.179 0.000 0.983 297 E CA 1.289 57.666 56.400 -0.038 0.000 0.818 297 E CB -0.253 29.498 29.700 0.085 0.000 0.758 297 E HN 0.161 nan 8.360 nan 0.000 0.467 298 V N 2.165 121.866 119.914 -0.354 0.000 2.295 298 V HA -0.256 3.865 4.120 0.001 0.000 0.246 298 V C 2.342 178.188 176.094 -0.414 0.000 1.049 298 V CA 2.250 64.175 62.300 -0.625 0.000 1.024 298 V CB -0.584 30.823 31.823 -0.692 0.000 0.648 298 V HN 0.273 nan 8.190 nan 0.000 0.447 299 K N -0.542 119.620 120.400 -0.396 0.000 2.097 299 K HA -0.173 4.147 4.320 0.001 0.000 0.206 299 K C 2.064 178.473 176.600 -0.319 0.000 1.049 299 K CA 1.527 57.436 56.287 -0.630 0.000 0.933 299 K CB -0.322 31.535 32.500 -1.071 0.000 0.717 299 K HN 0.291 nan 8.250 nan 0.000 0.442 300 M N 0.909 120.391 119.600 -0.197 0.000 2.349 300 M HA -0.019 4.461 4.480 0.001 0.000 0.266 300 M C 1.854 178.158 176.300 0.006 0.000 1.076 300 M CA 0.774 56.038 55.300 -0.061 0.000 1.126 300 M CB -0.180 32.399 32.600 -0.035 0.000 1.392 300 M HN 0.049 nan 8.290 nan 0.000 0.440 301 L N -0.128 121.070 121.223 -0.043 0.000 2.083 301 L HA -0.115 4.226 4.340 0.001 0.000 0.209 301 L C 1.982 178.854 176.870 0.003 0.000 1.083 301 L CA 1.821 56.637 54.840 -0.039 0.000 0.752 301 L CB -0.532 41.338 42.059 -0.315 0.000 0.899 301 L HN 0.309 nan 8.230 nan 0.000 0.433 302 I N -1.182 119.382 120.570 -0.010 0.000 2.286 302 I HA -0.239 3.932 4.170 0.001 0.000 0.245 302 I C 2.580 178.756 176.117 0.098 0.000 1.104 302 I CA 0.913 62.251 61.300 0.064 0.000 1.397 302 I CB -0.517 37.593 38.000 0.184 0.000 1.072 302 I HN 0.249 nan 8.210 nan 0.000 0.417 303 R N 1.108 121.719 120.500 0.187 0.000 2.105 303 R HA -0.166 4.175 4.340 0.001 0.000 0.239 303 R C 2.024 178.409 176.300 0.141 0.000 1.135 303 R CA 1.827 58.062 56.100 0.224 0.000 0.967 303 R CB -0.432 30.002 30.300 0.222 0.000 0.861 303 R HN 0.509 nan 8.270 nan 0.000 0.442 304 N N 0.353 119.120 118.700 0.111 0.000 2.120 304 N HA -0.149 4.592 4.740 0.001 0.000 0.188 304 N C 1.760 177.333 175.510 0.104 0.000 1.024 304 N CA 0.917 54.033 53.050 0.110 0.000 0.852 304 N CB -0.061 38.498 38.487 0.119 0.000 1.003 304 N HN 0.126 nan 8.380 nan 0.000 0.424 305 L N 0.456 121.723 121.223 0.074 0.000 2.141 305 L HA -0.053 4.288 4.340 0.001 0.000 0.209 305 L C 1.292 178.147 176.870 -0.025 0.000 1.094 305 L CA 0.769 55.630 54.840 0.033 0.000 0.763 305 L CB -0.116 41.938 42.059 -0.009 0.000 0.908 305 L HN 0.232 nan 8.230 nan 0.000 0.437 306 L N -0.553 120.595 121.223 -0.125 0.000 2.653 306 L HA 0.071 4.411 4.340 0.001 0.000 0.232 306 L C 0.530 177.523 176.870 0.204 0.000 1.169 306 L CA -0.224 54.454 54.840 -0.269 0.000 0.951 306 L CB -0.376 41.277 42.059 -0.677 0.000 1.181 306 L HN 0.032 nan 8.230 nan 0.000 0.460 307 K N 0.974 121.508 120.400 0.224 0.000 2.489 307 K HA -0.023 4.297 4.320 0.001 0.000 0.278 307 K C 1.502 178.276 176.600 0.290 0.000 1.000 307 K CA 0.480 56.904 56.287 0.229 0.000 1.012 307 K CB 1.243 33.830 32.500 0.144 0.000 0.903 307 K HN 0.174 nan 8.250 nan 0.000 0.485 308 T N -1.081 113.599 114.554 0.210 0.000 2.942 308 T HA -0.102 4.249 4.350 0.001 0.000 0.265 308 T C 0.674 175.369 174.700 -0.009 0.000 1.062 308 T CA 0.460 62.620 62.100 0.099 0.000 1.139 308 T CB 0.128 69.020 68.868 0.039 0.000 0.883 308 T HN 0.446 nan 8.240 nan 0.000 0.468 309 E N 2.713 122.916 120.200 0.004 0.000 2.257 309 E HA 0.282 4.632 4.350 0.001 0.000 0.278 309 E C -1.814 174.753 176.600 -0.056 0.000 1.049 309 E CA -2.657 53.710 56.400 -0.054 0.000 0.876 309 E CB 1.375 31.046 29.700 -0.048 0.000 1.035 309 E HN 0.106 nan 8.360 nan 0.000 0.419 310 P HA -0.207 nan 4.420 nan 0.000 0.213 310 P C 0.951 178.169 177.300 -0.136 0.000 1.170 310 P CA 2.213 65.236 63.100 -0.129 0.000 0.902 310 P CB -0.118 31.437 31.700 -0.242 0.000 0.789 311 T N -3.392 111.004 114.554 -0.263 0.000 3.052 311 T HA -0.178 4.172 4.350 0.001 0.000 0.270 311 T C 1.714 176.380 174.700 -0.057 0.000 1.147 311 T CA 1.050 63.041 62.100 -0.183 0.000 1.089 311 T CB -0.852 67.874 68.868 -0.236 0.000 0.875 311 T HN 0.233 nan 8.240 nan 0.000 0.541 312 Q N 0.216 119.997 119.800 -0.032 0.000 2.354 312 Q HA 0.126 4.466 4.340 0.001 0.000 0.203 312 Q C 0.784 176.816 176.000 0.053 0.000 0.933 312 Q CA 0.199 56.012 55.803 0.017 0.000 0.901 312 Q CB 0.263 29.018 28.738 0.028 0.000 1.007 312 Q HN 0.597 nan 8.270 nan 0.000 0.495 313 R N 1.321 121.861 120.500 0.066 0.000 2.641 313 R HA 0.161 4.501 4.340 0.001 0.000 0.269 313 R C 0.581 176.943 176.300 0.104 0.000 1.074 313 R CA -0.139 56.022 56.100 0.101 0.000 1.133 313 R CB 0.301 30.674 30.300 0.123 0.000 1.029 313 R HN 0.181 nan 8.270 nan 0.000 0.488 314 M N -0.088 119.588 119.600 0.126 0.000 2.157 314 M HA 0.176 4.657 4.480 0.001 0.000 0.304 314 M C 0.215 176.604 176.300 0.149 0.000 1.171 314 M CA -0.135 55.250 55.300 0.142 0.000 1.157 314 M CB 0.465 33.172 32.600 0.178 0.000 1.403 314 M HN 0.625 nan 8.290 nan 0.000 0.473 315 T N -0.945 113.703 114.554 0.157 0.000 2.881 315 T HA 0.369 4.720 4.350 0.001 0.000 0.278 315 T C 1.320 176.136 174.700 0.193 0.000 0.982 315 T CA -0.983 61.217 62.100 0.167 0.000 0.989 315 T CB 0.661 69.618 68.868 0.148 0.000 1.058 315 T HN 0.625 nan 8.240 nan 0.000 0.529 316 I N -0.185 120.495 120.570 0.184 0.000 2.454 316 I HA -0.061 4.110 4.170 0.001 0.000 0.254 316 I C 2.157 178.407 176.117 0.222 0.000 1.156 316 I CA 0.957 62.356 61.300 0.166 0.000 1.433 316 I CB -2.959 35.076 38.000 0.058 0.000 1.082 316 I HN 0.685 nan 8.210 nan 0.000 0.432 317 T N 1.335 115.995 114.554 0.177 0.000 2.746 317 T HA -0.143 4.208 4.350 0.001 0.000 0.267 317 T C 1.767 176.560 174.700 0.155 0.000 1.039 317 T CA 1.693 63.882 62.100 0.148 0.000 1.142 317 T CB -0.241 68.698 68.868 0.118 0.000 0.866 317 T HN 0.498 nan 8.240 nan 0.000 0.444 318 E N 0.203 120.506 120.200 0.172 0.000 2.106 318 E HA -0.024 4.327 4.350 0.001 0.000 0.192 318 E C 1.808 178.545 176.600 0.228 0.000 0.984 318 E CA 0.635 57.137 56.400 0.169 0.000 0.806 318 E CB -0.252 29.541 29.700 0.155 0.000 0.750 318 E HN 0.437 nan 8.360 nan 0.000 0.458 319 F N 1.438 121.457 119.950 0.115 0.000 2.026 319 F HA -0.261 4.266 4.527 0.001 0.000 0.296 319 F C 2.173 178.045 175.800 0.119 0.000 1.133 319 F CA 1.392 59.463 58.000 0.118 0.000 1.188 319 F CB -0.100 38.946 39.000 0.077 0.000 0.968 319 F HN -0.045 nan 8.300 nan 0.000 0.476 320 M N 0.203 119.944 119.600 0.235 0.000 2.331 320 M HA -0.264 4.217 4.480 0.001 0.000 0.260 320 M C 1.381 177.697 176.300 0.026 0.000 1.072 320 M CA 1.466 56.824 55.300 0.096 0.000 1.065 320 M CB -1.835 30.850 32.600 0.141 0.000 1.392 320 M HN 0.330 nan 8.290 nan 0.000 0.427 321 N N -1.656 117.079 118.700 0.059 0.000 2.254 321 N HA -0.043 4.698 4.740 0.001 0.000 0.190 321 N C 0.292 175.842 175.510 0.067 0.000 1.107 321 N CA -0.103 52.980 53.050 0.054 0.000 0.869 321 N CB 0.403 38.928 38.487 0.063 0.000 0.983 321 N HN 0.221 nan 8.380 nan 0.000 0.487 322 H N 1.932 120.965 119.070 -0.061 0.000 2.722 322 H HA 0.104 4.661 4.556 0.001 0.000 0.328 322 H C -1.675 173.634 175.328 -0.032 0.000 1.067 322 H CA -1.807 54.215 56.048 -0.044 0.000 1.447 322 H CB 1.276 30.992 29.762 -0.077 0.000 1.469 322 H HN 0.062 nan 8.280 nan 0.000 0.544 323 P HA -0.197 nan 4.420 nan 0.000 0.218 323 P C 1.503 178.941 177.300 0.229 0.000 1.146 323 P CA 1.125 64.333 63.100 0.180 0.000 0.820 323 P CB -0.128 31.632 31.700 0.100 0.000 0.778 324 W N 0.378 121.796 121.300 0.198 0.000 2.374 324 W HA -0.104 4.557 4.660 0.001 0.000 0.288 324 W C 1.945 178.371 176.519 -0.155 0.000 1.218 324 W CA 1.113 58.413 57.345 -0.074 0.000 1.245 324 W CB -0.282 29.007 29.460 -0.285 0.000 1.126 324 W HN -0.208 nan 8.180 nan 0.000 0.545 325 I N -0.781 119.734 120.570 -0.091 0.000 2.628 325 I HA -0.155 4.016 4.170 0.001 0.000 0.255 325 I C 2.251 178.261 176.117 -0.179 0.000 1.119 325 I CA 1.020 62.178 61.300 -0.238 0.000 1.448 325 I CB -1.258 36.535 38.000 -0.344 0.000 1.133 325 I HN 0.010 nan 8.210 nan 0.000 0.438 326 M N 0.552 120.096 119.600 -0.093 0.000 2.059 326 M HA -0.168 4.312 4.480 0.001 0.000 0.259 326 M C 1.280 177.526 176.300 -0.090 0.000 1.072 326 M CA 1.534 56.793 55.300 -0.068 0.000 1.117 326 M CB -0.355 32.229 32.600 -0.027 0.000 1.320 326 M HN 0.185 nan 8.290 nan 0.000 0.408 327 Q N 0.225 119.972 119.800 -0.088 0.000 2.319 327 Q HA 0.057 4.398 4.340 0.001 0.000 0.217 327 Q C 1.364 177.264 176.000 -0.166 0.000 0.924 327 Q CA 0.205 55.949 55.803 -0.099 0.000 0.964 327 Q CB -0.474 28.225 28.738 -0.065 0.000 1.025 327 Q HN 0.370 nan 8.270 nan 0.000 0.465 328 S N 1.163 116.734 115.700 -0.215 0.000 2.369 328 S HA -0.206 4.264 4.470 0.001 0.000 0.225 328 S C 1.915 176.378 174.600 -0.228 0.000 1.043 328 S CA 2.095 60.115 58.200 -0.301 0.000 1.074 328 S CB -0.234 62.806 63.200 -0.267 0.000 0.962 328 S HN 0.640 nan 8.310 nan 0.000 0.433 329 T N 0.362 114.826 114.554 -0.150 0.000 2.996 329 T HA -0.056 4.295 4.350 0.001 0.000 0.271 329 T C 1.080 175.720 174.700 -0.099 0.000 1.126 329 T CA 1.161 63.196 62.100 -0.110 0.000 1.103 329 T CB -0.211 68.611 68.868 -0.075 0.000 0.870 329 T HN 0.322 nan 8.240 nan 0.000 0.528 330 K N 0.750 121.085 120.400 -0.108 0.000 2.399 330 K HA 0.275 4.595 4.320 0.001 0.000 0.204 330 K C 0.129 176.679 176.600 -0.083 0.000 1.023 330 K CA -0.276 55.963 56.287 -0.079 0.000 1.127 330 K CB 1.187 33.652 32.500 -0.058 0.000 0.856 330 K HN 0.336 nan 8.250 nan 0.000 0.514 331 V N 0.173 120.010 119.914 -0.128 0.000 2.743 331 V HA 0.492 4.612 4.120 0.001 0.000 0.301 331 V C -2.596 173.454 176.094 -0.074 0.000 1.057 331 V CA -2.373 59.859 62.300 -0.113 0.000 1.006 331 V CB 1.101 32.778 31.823 -0.243 0.000 1.024 331 V HN -0.003 nan 8.190 nan 0.000 0.473 332 P HA 0.188 nan 4.420 nan 0.000 0.271 332 P C -0.647 176.630 177.300 -0.037 0.000 1.216 332 P CA 0.020 63.106 63.100 -0.022 0.000 0.771 332 P CB 0.554 32.256 31.700 0.004 0.000 0.864 333 Q N 0.676 120.450 119.800 -0.044 0.000 2.642 333 Q HA 0.070 4.410 4.340 0.001 0.000 0.319 333 Q C 0.647 176.616 176.000 -0.052 0.000 1.030 333 Q CA 0.027 55.796 55.803 -0.057 0.000 0.943 333 Q CB -0.424 28.285 28.738 -0.049 0.000 1.323 333 Q HN 0.451 nan 8.270 nan 0.000 0.419 334 T N 2.035 116.561 114.554 -0.048 0.000 2.888 334 T HA 0.158 4.509 4.350 0.001 0.000 0.301 334 T C -2.142 172.517 174.700 -0.067 0.000 1.001 334 T CA -1.482 60.592 62.100 -0.044 0.000 1.147 334 T CB 0.645 69.496 68.868 -0.029 0.000 0.931 334 T HN 0.138 nan 8.240 nan 0.000 0.541 335 P HA 0.260 nan 4.420 nan 0.000 0.272 335 P C -1.075 176.179 177.300 -0.077 0.000 1.230 335 P CA -0.625 62.436 63.100 -0.065 0.000 0.788 335 P CB 0.527 32.187 31.700 -0.066 0.000 0.949 336 L N 1.895 123.080 121.223 -0.063 0.000 2.362 336 L HA 0.286 4.626 4.340 0.001 0.000 0.271 336 L C 1.589 178.463 176.870 0.007 0.000 1.002 336 L CA -0.558 54.258 54.840 -0.039 0.000 0.818 336 L CB 0.382 42.388 42.059 -0.088 0.000 1.298 336 L HN 0.465 nan 8.230 nan 0.000 0.420 337 H N 0.844 119.877 119.070 -0.062 0.000 2.567 337 H HA -0.037 4.519 4.556 0.001 0.000 0.276 337 H C 0.825 176.172 175.328 0.032 0.000 1.016 337 H CA 0.834 56.876 56.048 -0.010 0.000 1.186 337 H CB 0.298 30.051 29.762 -0.015 0.000 1.351 337 H HN 0.650 nan 8.280 nan 0.000 0.605 338 T N -0.071 114.573 114.554 0.150 0.000 2.674 338 T HA -0.193 4.158 4.350 0.001 0.000 0.265 338 T C 2.354 177.142 174.700 0.147 0.000 1.039 338 T CA 1.549 63.748 62.100 0.166 0.000 1.150 338 T CB -0.218 68.833 68.868 0.306 0.000 0.864 338 T HN 0.307 nan 8.240 nan 0.000 0.427 339 S N 0.309 116.090 115.700 0.135 0.000 2.359 339 S HA -0.145 4.325 4.470 0.001 0.000 0.223 339 S C 2.225 176.863 174.600 0.062 0.000 1.039 339 S CA 1.300 59.537 58.200 0.061 0.000 1.042 339 S CB -0.258 62.962 63.200 0.034 0.000 0.915 339 S HN 0.334 nan 8.310 nan 0.000 0.439 340 R N 0.060 120.601 120.500 0.067 0.000 2.091 340 R HA -0.076 4.265 4.340 0.001 0.000 0.238 340 R C 2.182 178.534 176.300 0.087 0.000 1.136 340 R CA 1.706 57.845 56.100 0.064 0.000 0.959 340 R CB -0.509 29.825 30.300 0.057 0.000 0.856 340 R HN 0.371 nan 8.270 nan 0.000 0.437 341 V N 1.068 121.056 119.914 0.124 0.000 2.358 341 V HA -0.231 3.890 4.120 0.001 0.000 0.246 341 V C 2.292 178.453 176.094 0.113 0.000 1.047 341 V CA 1.147 63.536 62.300 0.147 0.000 1.035 341 V CB -0.420 31.547 31.823 0.240 0.000 0.658 341 V HN 0.226 nan 8.190 nan 0.000 0.452 342 L N 0.248 121.528 121.223 0.096 0.000 1.989 342 L HA -0.200 4.141 4.340 0.001 0.000 0.211 342 L C 2.410 179.312 176.870 0.054 0.000 1.071 342 L CA 1.973 56.852 54.840 0.066 0.000 0.749 342 L CB -1.273 40.825 42.059 0.066 0.000 0.890 342 L HN 0.347 nan 8.230 nan 0.000 0.431 343 K N -0.096 120.334 120.400 0.050 0.000 2.034 343 K HA -0.207 4.113 4.320 0.001 0.000 0.214 343 K C 1.337 177.958 176.600 0.034 0.000 1.051 343 K CA 1.633 57.942 56.287 0.037 0.000 0.931 343 K CB -0.071 32.449 32.500 0.032 0.000 0.715 343 K HN 0.315 nan 8.250 nan 0.000 0.446 344 E N 1.210 121.434 120.200 0.040 0.000 2.495 344 E HA -0.080 4.271 4.350 0.001 0.000 0.204 344 E C -0.448 176.167 176.600 0.025 0.000 1.163 344 E CA 0.688 57.107 56.400 0.032 0.000 0.922 344 E CB -0.178 29.544 29.700 0.036 0.000 0.918 344 E HN 0.341 nan 8.360 nan 0.000 0.537 345 D N 0.000 120.416 120.400 0.027 0.000 6.856 345 D HA 0.000 4.640 4.640 0.001 0.000 0.175 345 D CA 0.000 54.013 54.000 0.021 0.000 0.868 345 D CB 0.000 40.817 40.800 0.028 0.000 0.688 345 D HN 0.000 nan 8.370 nan 0.000 0.683