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 3hb8_1_A DATA FIRST_RESID 26 DATA SEQUENCE PPHGELQYLG QIQHILRCGV RKDDRTGTGT LSVFGMQARY SLRDEFPLLT DATA SEQUENCE TKRVFWKGVL EELLWFIKGS TNAKELSSKG VKIWDANGSR DFLDSLGFST DATA SEQUENCE REEGDLGPVY GFQWRHFGAE YRDMESDYSG QGVDQLQKVI DTIKTNPDDR DATA SEQUENCE RIIMCAWNPR DLPLMALPPC HALCQFYVVN SELSCQLYQR SGDMGLGVPF DATA SEQUENCE NIASYALLTY MIAHITGLKP GDFIHTLGDA HIYLNHIEPL KIQLQREPRP DATA SEQUENCE FPKLRILRKV EKIDDFKAED FQIEGYNPHP T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 26 P HA 0.000 nan 4.420 nan 0.000 0.216 26 P C 0.000 177.324 177.300 0.039 0.000 1.155 26 P CA 0.000 63.118 63.100 0.030 0.000 0.800 26 P CB 0.000 31.718 31.700 0.029 0.000 0.726 27 P HA 0.163 nan 4.420 nan 0.000 0.275 27 P C -0.016 177.346 177.300 0.102 0.000 1.228 27 P CA 0.023 63.164 63.100 0.070 0.000 0.786 27 P CB 0.884 32.619 31.700 0.059 0.000 0.927 28 H N 0.713 119.785 119.070 0.003 0.000 2.972 28 H HA -0.008 4.548 4.556 -0.000 0.000 0.343 28 H C 1.611 176.954 175.328 0.026 0.000 1.054 28 H CA 1.226 57.256 56.048 -0.030 0.000 1.412 28 H CB 0.993 30.690 29.762 -0.109 0.000 1.385 28 H HN 0.685 nan 8.280 nan 0.000 0.600 29 G N 3.518 112.416 108.800 0.163 0.000 2.422 29 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 29 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 29 G C 1.343 176.603 174.900 0.601 0.000 1.146 29 G CA 0.714 46.072 45.100 0.430 0.000 0.769 29 G HN 0.789 nan 8.290 nan 0.000 0.547 30 E N -0.020 120.559 120.200 0.632 0.000 2.401 30 E HA -0.012 4.338 4.350 -0.000 0.000 0.199 30 E C 2.280 179.078 176.600 0.330 0.000 1.023 30 E CA 0.121 56.783 56.400 0.438 0.000 0.859 30 E CB -0.203 29.518 29.700 0.034 0.000 0.780 30 E HN 0.473 nan 8.360 nan 0.000 0.523 31 L N 0.337 121.707 121.223 0.245 0.000 2.131 31 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 31 L C 2.548 179.514 176.870 0.160 0.000 1.092 31 L CA 1.147 56.077 54.840 0.151 0.000 0.759 31 L CB -0.362 41.758 42.059 0.102 0.000 0.903 31 L HN 0.287 nan 8.230 nan 0.000 0.435 32 Q N -0.953 118.962 119.800 0.191 0.000 2.046 32 Q HA -0.255 4.085 4.340 -0.000 0.000 0.200 32 Q C 2.099 178.223 176.000 0.207 0.000 0.975 32 Q CA 2.010 57.883 55.803 0.116 0.000 0.836 32 Q CB -0.320 28.405 28.738 -0.021 0.000 0.896 32 Q HN 0.494 nan 8.270 nan 0.000 0.428 33 Y N 1.606 122.053 120.300 0.244 0.000 2.070 33 Y HA -0.271 4.279 4.550 -0.000 0.000 0.280 33 Y C 1.966 177.949 175.900 0.138 0.000 1.148 33 Y CA 1.648 59.894 58.100 0.243 0.000 1.125 33 Y CB -0.411 38.229 38.460 0.299 0.000 0.975 33 Y HN -0.010 nan 8.280 nan 0.000 0.492 34 L N 0.200 121.534 121.223 0.186 0.000 2.081 34 L HA -0.226 4.113 4.340 -0.000 0.000 0.212 34 L C 2.749 179.594 176.870 -0.040 0.000 1.080 34 L CA 1.341 56.178 54.840 -0.005 0.000 0.754 34 L CB -1.316 40.793 42.059 0.084 0.000 0.893 34 L HN 0.504 nan 8.230 nan 0.000 0.433 35 G N -0.908 107.901 108.800 0.015 0.000 2.418 35 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 35 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 35 G C 1.508 176.409 174.900 0.002 0.000 1.158 35 G CA 0.332 45.437 45.100 0.008 0.000 0.771 35 G HN 0.404 nan 8.290 nan 0.000 0.545 36 Q N -0.255 119.533 119.800 -0.019 0.000 2.124 36 Q HA -0.026 4.314 4.340 -0.000 0.000 0.202 36 Q C 2.581 178.569 176.000 -0.020 0.000 0.977 36 Q CA 0.942 56.743 55.803 -0.004 0.000 0.850 36 Q CB -0.189 28.544 28.738 -0.009 0.000 0.901 36 Q HN 0.532 nan 8.270 nan 0.000 0.429 37 I N 0.462 120.951 120.570 -0.135 0.000 2.163 37 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 37 I C 2.489 178.579 176.117 -0.044 0.000 1.081 37 I CA 0.912 62.132 61.300 -0.133 0.000 1.353 37 I CB -0.329 37.536 38.000 -0.225 0.000 1.054 37 I HN 0.236 nan 8.210 nan 0.000 0.407 38 Q N 0.026 119.812 119.800 -0.023 0.000 2.152 38 Q HA -0.309 4.031 4.340 -0.000 0.000 0.206 38 Q C 2.132 178.159 176.000 0.044 0.000 0.985 38 Q CA 1.944 57.752 55.803 0.009 0.000 0.863 38 Q CB -0.631 28.117 28.738 0.018 0.000 0.904 38 Q HN 0.592 nan 8.270 nan 0.000 0.422 39 H N 0.135 119.184 119.070 -0.034 0.000 2.428 39 H HA -0.009 4.547 4.556 -0.000 0.000 0.296 39 H C 1.802 177.120 175.328 -0.016 0.000 1.062 39 H CA 0.949 56.983 56.048 -0.023 0.000 1.350 39 H CB 0.086 29.833 29.762 -0.025 0.000 1.403 39 H HN 0.093 nan 8.280 nan 0.000 0.533 40 I N 0.160 120.698 120.570 -0.054 0.000 2.202 40 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 40 I C 2.287 178.344 176.117 -0.099 0.000 1.091 40 I CA 0.966 62.211 61.300 -0.092 0.000 1.368 40 I CB -1.044 36.938 38.000 -0.029 0.000 1.058 40 I HN 0.320 nan 8.210 nan 0.000 0.410 41 L N 0.171 121.359 121.223 -0.060 0.000 1.989 41 L HA -0.221 4.119 4.340 -0.000 0.000 0.211 41 L C 2.862 179.696 176.870 -0.059 0.000 1.071 41 L CA 1.576 56.391 54.840 -0.042 0.000 0.749 41 L CB -0.736 41.311 42.059 -0.021 0.000 0.890 41 L HN 0.186 nan 8.230 nan 0.000 0.431 42 R N -0.500 119.958 120.500 -0.071 0.000 2.066 42 R HA -0.133 4.207 4.340 -0.000 0.000 0.232 42 R C 1.947 178.181 176.300 -0.110 0.000 1.131 42 R CA 2.048 58.109 56.100 -0.066 0.000 0.955 42 R CB -0.180 30.102 30.300 -0.029 0.000 0.851 42 R HN 0.430 nan 8.270 nan 0.000 0.432 43 C N -0.158 119.001 119.300 -0.234 0.000 3.070 43 C HA 0.393 4.852 4.460 -0.000 0.000 0.280 43 C C 1.165 176.037 174.990 -0.196 0.000 1.264 43 C CA -0.592 58.278 59.018 -0.247 0.000 1.690 43 C CB -0.130 27.367 27.740 -0.405 0.000 2.049 43 C HN 0.569 nan 8.230 nan 0.000 0.636 44 G N 1.175 109.871 108.800 -0.173 0.000 2.667 44 G HA2 0.461 4.421 3.960 -0.000 0.000 0.250 44 G HA3 0.461 4.421 3.960 -0.000 0.000 0.250 44 G C -0.240 174.632 174.900 -0.047 0.000 1.212 44 G CA 0.598 45.643 45.100 -0.091 0.000 0.874 44 G HN 0.597 nan 8.290 nan 0.000 0.561 45 V N -1.475 118.426 119.914 -0.021 0.000 3.074 45 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 45 V C 0.145 176.238 176.094 -0.002 0.000 1.117 45 V CA -1.565 60.728 62.300 -0.012 0.000 1.014 45 V CB 1.819 33.636 31.823 -0.011 0.000 1.057 45 V HN 0.888 nan 8.190 nan 0.000 0.438 46 R N 1.900 122.399 120.500 -0.001 0.000 2.389 46 R HA 0.494 4.834 4.340 -0.000 0.000 0.295 46 R C -0.599 175.699 176.300 -0.003 0.000 1.075 46 R CA -0.285 55.817 56.100 0.004 0.000 1.005 46 R CB 0.660 30.962 30.300 0.003 0.000 0.987 46 R HN 0.953 nan 8.270 nan 0.000 0.452 47 K N 3.456 123.855 120.400 -0.002 0.000 2.553 47 K HA 0.189 4.509 4.320 -0.000 0.000 0.250 47 K C -1.511 175.078 176.600 -0.019 0.000 0.953 47 K CA -0.784 55.491 56.287 -0.019 0.000 0.800 47 K CB 1.405 33.885 32.500 -0.034 0.000 1.243 47 K HN 0.526 nan 8.250 nan 0.000 0.435 48 D N 2.403 122.792 120.400 -0.019 0.000 2.313 48 D HA 0.074 4.714 4.640 -0.000 0.000 0.247 48 D C -0.240 176.046 176.300 -0.025 0.000 1.094 48 D CA 0.246 54.240 54.000 -0.009 0.000 0.925 48 D CB 1.255 42.052 40.800 -0.006 0.000 1.188 48 D HN 0.608 nan 8.370 nan 0.000 0.430 49 D N -0.913 119.486 120.400 -0.003 0.000 2.487 49 D HA 0.183 4.823 4.640 -0.000 0.000 0.262 49 D C 0.939 177.243 176.300 0.007 0.000 1.130 49 D CA -0.590 53.402 54.000 -0.014 0.000 1.038 49 D CB 0.811 41.622 40.800 0.018 0.000 1.142 49 D HN 0.134 nan 8.370 nan 0.000 0.575 50 R N -0.995 119.512 120.500 0.011 0.000 2.140 50 R HA -0.163 4.177 4.340 -0.000 0.000 0.250 50 R C 1.830 178.144 176.300 0.024 0.000 1.150 50 R CA 2.203 58.315 56.100 0.020 0.000 0.966 50 R CB -1.175 29.145 30.300 0.034 0.000 0.869 50 R HN 0.767 nan 8.270 nan 0.000 0.445 51 T N -3.062 111.514 114.554 0.036 0.000 3.148 51 T HA 0.201 4.551 4.350 -0.000 0.000 0.253 51 T C 1.421 176.129 174.700 0.014 0.000 1.134 51 T CA 0.629 62.746 62.100 0.027 0.000 1.051 51 T CB 0.595 69.483 68.868 0.034 0.000 0.959 51 T HN 0.509 nan 8.240 nan 0.000 0.525 52 G N 0.689 109.498 108.800 0.015 0.000 2.217 52 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 52 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 52 G C 0.270 175.174 174.900 0.007 0.000 0.990 52 G CA 0.052 45.156 45.100 0.006 0.000 0.627 52 G HN 0.710 nan 8.290 nan 0.000 0.522 53 T N 1.760 116.324 114.554 0.017 0.000 2.928 53 T HA 0.472 4.822 4.350 -0.000 0.000 0.305 53 T C 1.057 175.789 174.700 0.054 0.000 1.035 53 T CA 0.578 62.684 62.100 0.010 0.000 1.145 53 T CB 1.364 70.221 68.868 -0.019 0.000 0.963 53 T HN 1.108 nan 8.240 nan 0.000 0.545 54 G N 2.222 111.043 108.800 0.034 0.000 2.403 54 G HA2 0.510 4.470 3.960 -0.000 0.000 0.259 54 G HA3 0.510 4.470 3.960 -0.000 0.000 0.259 54 G C 0.197 175.164 174.900 0.113 0.000 1.244 54 G CA -0.478 44.652 45.100 0.051 0.000 0.849 54 G HN 0.865 nan 8.290 nan 0.000 0.532 55 T N -0.959 113.650 114.554 0.091 0.000 2.864 55 T HA 0.657 5.006 4.350 -0.000 0.000 0.289 55 T C -1.067 173.672 174.700 0.064 0.000 1.082 55 T CA -0.877 61.288 62.100 0.108 0.000 1.009 55 T CB 1.885 70.800 68.868 0.078 0.000 1.234 55 T HN 0.446 nan 8.240 nan 0.000 0.526 56 L N 2.586 123.852 121.223 0.072 0.000 2.343 56 L HA 0.759 5.099 4.340 -0.000 0.000 0.278 56 L C -0.299 176.609 176.870 0.064 0.000 0.996 56 L CA 0.194 55.062 54.840 0.047 0.000 0.831 56 L CB 1.492 43.571 42.059 0.034 0.000 1.232 56 L HN 1.150 nan 8.230 nan 0.000 0.413 57 S N 3.780 119.511 115.700 0.052 0.000 2.618 57 S HA 0.935 5.405 4.470 -0.000 0.000 0.277 57 S C -0.833 173.805 174.600 0.062 0.000 1.138 57 S CA -0.271 57.978 58.200 0.082 0.000 0.844 57 S CB 1.807 65.079 63.200 0.121 0.000 1.127 57 S HN 0.983 nan 8.310 nan 0.000 0.474 58 V N -0.934 119.038 119.914 0.098 0.000 3.007 58 V HA 0.820 4.940 4.120 -0.000 0.000 0.311 58 V C -1.251 174.969 176.094 0.210 0.000 1.120 58 V CA -1.127 61.243 62.300 0.116 0.000 0.980 58 V CB 1.520 33.398 31.823 0.092 0.000 1.033 58 V HN 1.020 nan 8.190 nan 0.000 0.429 59 F N 3.306 123.271 119.950 0.024 0.000 2.427 59 F HA 0.767 5.294 4.527 -0.000 0.000 0.346 59 F C 0.706 176.512 175.800 0.011 0.000 1.120 59 F CA 0.705 58.713 58.000 0.014 0.000 1.033 59 F CB 1.089 40.095 39.000 0.010 0.000 1.126 59 F HN 1.427 nan 8.300 nan 0.000 0.462 60 G N 7.112 115.590 108.800 -0.537 0.000 3.445 60 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.680 60 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.680 60 G C -1.282 173.485 174.900 -0.222 0.000 0.972 60 G CA -0.402 44.404 45.100 -0.489 0.000 0.798 60 G HN 0.734 nan 8.290 nan 0.000 0.461 61 M N 1.202 120.672 119.600 -0.216 0.000 2.622 61 M HA 0.665 5.145 4.480 -0.000 0.000 0.276 61 M C -0.437 175.763 176.300 -0.165 0.000 1.265 61 M CA -0.829 54.389 55.300 -0.137 0.000 0.850 61 M CB 2.862 35.427 32.600 -0.058 0.000 1.720 61 M HN 0.674 nan 8.290 nan 0.000 0.465 62 Q N 0.831 120.551 119.800 -0.133 0.000 2.320 62 Q HA 0.821 5.160 4.340 -0.000 0.000 0.272 62 Q C -2.255 173.665 176.000 -0.132 0.000 1.023 62 Q CA -0.526 55.187 55.803 -0.150 0.000 0.855 62 Q CB 2.963 31.599 28.738 -0.171 0.000 1.367 62 Q HN 0.866 nan 8.270 nan 0.000 0.406 63 A N 3.117 125.849 122.820 -0.147 0.000 2.475 63 A HA 0.796 5.116 4.320 -0.000 0.000 0.301 63 A C -1.628 175.695 177.584 -0.435 0.000 1.059 63 A CA -0.696 51.174 52.037 -0.278 0.000 0.710 63 A CB 1.939 20.799 19.000 -0.235 0.000 1.288 63 A HN 0.702 nan 8.150 nan 0.000 0.408 64 R N 1.600 121.784 120.500 -0.527 0.000 2.409 64 R HA 0.574 4.913 4.340 -0.000 0.000 0.313 64 R C -2.030 173.989 176.300 -0.469 0.000 0.953 64 R CA -0.305 55.558 56.100 -0.396 0.000 0.849 64 R CB 0.766 30.936 30.300 -0.217 0.000 1.171 64 R HN 0.686 nan 8.270 nan 0.000 0.458 65 Y N 1.665 121.993 120.300 0.046 0.000 2.328 65 Y HA 0.260 4.810 4.550 -0.000 0.000 0.337 65 Y C 0.542 176.491 175.900 0.082 0.000 0.966 65 Y CA -0.443 57.717 58.100 0.099 0.000 1.136 65 Y CB 2.186 40.729 38.460 0.138 0.000 1.170 65 Y HN 0.482 nan 8.280 nan 0.000 0.470 66 S N 3.455 119.271 115.700 0.194 0.000 2.565 66 S HA 0.353 4.823 4.470 -0.000 0.000 0.276 66 S C 0.394 175.059 174.600 0.108 0.000 1.326 66 S CA -0.461 57.816 58.200 0.128 0.000 1.045 66 S CB 0.291 63.550 63.200 0.099 0.000 0.918 66 S HN 0.752 nan 8.310 nan 0.000 0.505 67 L N 4.395 125.670 121.223 0.086 0.000 2.857 67 L HA 0.327 4.667 4.340 -0.000 0.000 0.249 67 L C 0.521 177.433 176.870 0.070 0.000 1.172 67 L CA -0.142 54.746 54.840 0.080 0.000 0.980 67 L CB -0.069 41.997 42.059 0.012 0.000 1.299 67 L HN 0.466 nan 8.230 nan 0.000 0.535 68 R N 1.457 121.998 120.500 0.069 0.000 2.210 68 R HA 0.131 4.471 4.340 -0.000 0.000 0.338 68 R C -0.293 176.066 176.300 0.099 0.000 1.062 68 R CA -0.334 55.804 56.100 0.063 0.000 0.902 68 R CB 0.337 30.667 30.300 0.049 0.000 1.050 68 R HN 0.116 nan 8.270 nan 0.000 0.461 69 D N 1.467 121.942 120.400 0.124 0.000 3.059 69 D HA -0.184 4.456 4.640 -0.000 0.000 0.220 69 D C -0.360 176.026 176.300 0.144 0.000 1.169 69 D CA 1.907 55.984 54.000 0.129 0.000 0.902 69 D CB -0.456 40.397 40.800 0.087 0.000 1.116 69 D HN 0.852 nan 8.370 nan 0.000 0.417 70 E N -1.172 119.142 120.200 0.190 0.000 2.388 70 E HA 0.496 4.845 4.350 -0.000 0.000 0.281 70 E C -1.436 175.260 176.600 0.160 0.000 1.046 70 E CA -0.923 55.574 56.400 0.162 0.000 0.825 70 E CB 1.039 30.832 29.700 0.155 0.000 1.243 70 E HN -0.044 nan 8.360 nan 0.000 0.438 71 F N 2.591 122.436 119.950 -0.175 0.000 2.458 71 F HA 0.431 4.958 4.527 -0.000 0.000 0.336 71 F C -2.109 173.233 175.800 -0.762 0.000 1.114 71 F CA -2.470 55.305 58.000 -0.376 0.000 0.987 71 F CB 2.204 40.892 39.000 -0.520 0.000 1.130 71 F HN 0.240 nan 8.300 nan 0.000 0.458 72 P HA 0.043 nan 4.420 nan 0.000 0.226 72 P C -0.710 175.910 177.300 -1.134 0.000 1.783 72 P CA 0.061 62.055 63.100 -1.843 0.000 0.980 72 P CB 0.136 31.177 31.700 -1.098 0.000 1.967 73 L N 2.763 123.570 121.223 -0.694 0.000 2.288 73 L HA 0.215 4.555 4.340 -0.000 0.000 0.283 73 L C 0.295 177.289 176.870 0.207 0.000 1.072 73 L CA -0.745 53.961 54.840 -0.223 0.000 0.862 73 L CB -0.056 41.776 42.059 -0.379 0.000 1.245 73 L HN 0.066 nan 8.230 nan 0.000 0.432 74 L N 4.075 125.415 121.223 0.196 0.000 2.667 74 L HA -0.075 4.264 4.340 -0.000 0.000 0.296 74 L C 1.454 178.550 176.870 0.378 0.000 1.252 74 L CA 0.885 55.905 54.840 0.301 0.000 0.891 74 L CB 0.008 42.034 42.059 -0.055 0.000 1.141 74 L HN 0.799 nan 8.230 nan 0.000 0.501 75 T N -3.964 110.763 114.554 0.287 0.000 3.015 75 T HA -0.068 4.281 4.350 -0.000 0.000 0.250 75 T C 1.536 176.345 174.700 0.183 0.000 1.057 75 T CA 0.444 62.670 62.100 0.211 0.000 1.066 75 T CB -0.140 68.805 68.868 0.128 0.000 0.959 75 T HN 0.744 nan 8.240 nan 0.000 0.488 76 T N -0.566 114.069 114.554 0.135 0.000 3.155 76 T HA 0.154 4.504 4.350 -0.000 0.000 0.264 76 T C 0.364 175.121 174.700 0.095 0.000 1.160 76 T CA 0.220 62.370 62.100 0.082 0.000 1.075 76 T CB -0.427 68.452 68.868 0.018 0.000 0.921 76 T HN 0.580 nan 8.240 nan 0.000 0.533 77 K N 0.086 120.565 120.400 0.132 0.000 2.600 77 K HA 0.291 4.610 4.320 -0.000 0.000 0.262 77 K C -1.160 175.535 176.600 0.158 0.000 0.935 77 K CA -0.767 55.593 56.287 0.123 0.000 0.866 77 K CB 1.752 34.322 32.500 0.116 0.000 1.354 77 K HN 0.107 nan 8.250 nan 0.000 0.419 78 R N 2.371 122.956 120.500 0.141 0.000 2.623 78 R HA 0.236 4.575 4.340 -0.000 0.000 0.271 78 R C -0.865 175.611 176.300 0.294 0.000 1.043 78 R CA -0.159 56.073 56.100 0.221 0.000 1.083 78 R CB 0.648 31.037 30.300 0.147 0.000 0.974 78 R HN 0.293 nan 8.270 nan 0.000 0.436 79 V N 5.367 125.527 119.914 0.409 0.000 2.513 79 V HA 0.176 4.296 4.120 -0.000 0.000 0.299 79 V C -0.114 176.253 176.094 0.454 0.000 1.035 79 V CA -0.704 61.813 62.300 0.362 0.000 0.889 79 V CB 1.398 33.366 31.823 0.241 0.000 0.988 79 V HN 0.655 nan 8.190 nan 0.000 0.440 80 F N 5.261 125.398 119.950 0.312 0.000 2.677 80 F HA 0.078 4.605 4.527 -0.000 0.000 0.358 80 F C 1.101 177.061 175.800 0.267 0.000 1.266 80 F CA -0.907 57.270 58.000 0.296 0.000 1.262 80 F CB -0.494 38.685 39.000 0.298 0.000 1.684 80 F HN 0.815 nan 8.300 nan 0.000 0.671 81 W N 4.353 125.668 121.300 0.023 0.000 2.301 81 W HA -0.338 4.322 4.660 -0.000 0.000 0.325 81 W C 2.029 178.312 176.519 -0.394 0.000 1.250 81 W CA 2.103 59.300 57.345 -0.247 0.000 1.261 81 W CB -0.208 29.119 29.460 -0.222 0.000 1.157 81 W HN 0.449 nan 8.180 nan 0.000 0.473 82 K N 0.234 120.372 120.400 -0.436 0.000 2.107 82 K HA -0.214 4.106 4.320 -0.000 0.000 0.211 82 K C 2.147 178.226 176.600 -0.869 0.000 1.049 82 K CA 2.382 58.307 56.287 -0.604 0.000 0.927 82 K CB -0.966 31.387 32.500 -0.245 0.000 0.714 82 K HN 0.244 nan 8.250 nan 0.000 0.452 83 G N 0.525 108.485 108.800 -1.400 0.000 2.421 83 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.216 83 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.216 83 G C 1.521 176.148 174.900 -0.456 0.000 1.171 83 G CA 0.928 45.446 45.100 -0.970 0.000 0.775 83 G HN 0.214 nan 8.290 nan 0.000 0.543 84 V N 0.867 120.345 119.914 -0.726 0.000 2.231 84 V HA -0.194 3.926 4.120 -0.000 0.000 0.248 84 V C 2.699 178.249 176.094 -0.907 0.000 1.054 84 V CA 1.919 63.593 62.300 -1.044 0.000 1.015 84 V CB -0.669 30.493 31.823 -1.102 0.000 0.638 84 V HN 0.360 nan 8.190 nan 0.000 0.444 85 L N 0.046 120.546 121.223 -1.205 0.000 1.989 85 L HA -0.177 4.163 4.340 -0.000 0.000 0.211 85 L C 2.392 178.866 176.870 -0.660 0.000 1.071 85 L CA 2.335 56.515 54.840 -1.100 0.000 0.749 85 L CB -0.757 40.501 42.059 -1.336 0.000 0.890 85 L HN 0.358 nan 8.230 nan 0.000 0.431 86 E N -0.279 119.585 120.200 -0.560 0.000 2.051 86 E HA -0.256 4.094 4.350 -0.000 0.000 0.192 86 E C 2.209 178.606 176.600 -0.340 0.000 0.991 86 E CA 1.546 57.722 56.400 -0.373 0.000 0.799 86 E CB -0.252 29.242 29.700 -0.342 0.000 0.748 86 E HN 0.607 nan 8.360 nan 0.000 0.449 87 E N -0.294 119.667 120.200 -0.399 0.000 2.085 87 E HA -0.227 4.122 4.350 -0.000 0.000 0.194 87 E C 2.071 178.301 176.600 -0.617 0.000 0.994 87 E CA 1.167 57.292 56.400 -0.458 0.000 0.801 87 E CB -0.157 29.359 29.700 -0.307 0.000 0.743 87 E HN 0.237 nan 8.360 nan 0.000 0.453 88 L N 1.114 122.053 121.223 -0.474 0.000 1.989 88 L HA -0.191 4.148 4.340 -0.000 0.000 0.211 88 L C 2.327 179.111 176.870 -0.143 0.000 1.071 88 L CA 1.614 56.279 54.840 -0.292 0.000 0.749 88 L CB -0.600 41.296 42.059 -0.271 0.000 0.890 88 L HN 0.216 nan 8.230 nan 0.000 0.431 89 L N -2.012 119.125 121.223 -0.144 0.000 2.129 89 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 89 L C 2.379 179.277 176.870 0.047 0.000 1.087 89 L CA 1.618 56.451 54.840 -0.012 0.000 0.757 89 L CB -0.845 41.202 42.059 -0.020 0.000 0.896 89 L HN 0.521 nan 8.230 nan 0.000 0.434 90 W N 0.618 121.753 121.300 -0.275 0.000 2.379 90 W HA -0.181 4.478 4.660 -0.000 0.000 0.307 90 W C 2.267 178.675 176.519 -0.184 0.000 1.200 90 W CA 1.149 58.327 57.345 -0.278 0.000 1.297 90 W CB -0.324 28.864 29.460 -0.452 0.000 1.140 90 W HN -0.015 nan 8.180 nan 0.000 0.507 91 F N 0.503 120.335 119.950 -0.197 0.000 2.134 91 F HA -0.162 4.365 4.527 -0.000 0.000 0.299 91 F C 2.280 177.943 175.800 -0.229 0.000 1.097 91 F CA 1.198 58.890 58.000 -0.514 0.000 1.264 91 F CB -1.503 36.954 39.000 -0.905 0.000 1.001 91 F HN -0.146 nan 8.300 nan 0.000 0.479 92 I N -0.014 120.672 120.570 0.195 0.000 2.208 92 I HA -0.317 3.853 4.170 -0.000 0.000 0.245 92 I C 2.014 178.212 176.117 0.134 0.000 1.097 92 I CA 1.462 62.911 61.300 0.249 0.000 1.363 92 I CB -0.616 37.527 38.000 0.239 0.000 1.051 92 I HN 0.082 nan 8.210 nan 0.000 0.413 93 K N 0.832 121.269 120.400 0.061 0.000 2.442 93 K HA 0.010 4.330 4.320 -0.000 0.000 0.198 93 K C 1.384 177.995 176.600 0.019 0.000 1.042 93 K CA 0.806 57.118 56.287 0.043 0.000 0.958 93 K CB -0.161 32.358 32.500 0.032 0.000 0.766 93 K HN 0.523 nan 8.250 nan 0.000 0.474 94 G N 1.221 109.995 108.800 -0.044 0.000 2.159 94 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.256 94 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.256 94 G C 0.164 174.993 174.900 -0.119 0.000 0.977 94 G CA 0.381 45.464 45.100 -0.028 0.000 0.652 94 G HN 0.348 nan 8.290 nan 0.000 0.531 95 S N 0.217 115.719 115.700 -0.330 0.000 2.549 95 S HA 0.477 4.947 4.470 -0.000 0.000 0.286 95 S C 1.475 175.687 174.600 -0.646 0.000 1.314 95 S CA 1.393 59.340 58.200 -0.422 0.000 1.062 95 S CB 0.636 63.535 63.200 -0.502 0.000 0.865 95 S HN 1.269 nan 8.310 nan 0.000 0.498 96 T N 1.049 115.442 114.554 -0.267 0.000 3.231 96 T HA 0.261 4.611 4.350 -0.000 0.000 0.292 96 T C -0.212 174.505 174.700 0.028 0.000 1.001 96 T CA -0.645 61.318 62.100 -0.228 0.000 0.920 96 T CB -0.485 68.312 68.868 -0.118 0.000 1.140 96 T HN 0.506 nan 8.240 nan 0.000 0.525 97 N N 1.127 119.924 118.700 0.161 0.000 2.511 97 N HA 0.620 5.360 4.740 -0.000 0.000 0.249 97 N C 1.217 176.978 175.510 0.418 0.000 0.971 97 N CA -0.149 53.054 53.050 0.255 0.000 0.938 97 N CB 1.349 39.943 38.487 0.179 0.000 1.131 97 N HN 0.146 nan 8.380 nan 0.000 0.505 98 A N 4.199 127.226 122.820 0.346 0.000 1.986 98 A HA -0.195 4.124 4.320 -0.000 0.000 0.220 98 A C 1.969 179.574 177.584 0.036 0.000 1.171 98 A CA 1.277 53.415 52.037 0.170 0.000 0.640 98 A CB -0.359 18.747 19.000 0.176 0.000 0.811 98 A HN 0.657 nan 8.150 nan 0.000 0.451 99 K N -0.249 120.205 120.400 0.091 0.000 2.063 99 K HA -0.156 4.163 4.320 -0.000 0.000 0.208 99 K C 1.788 178.407 176.600 0.030 0.000 1.048 99 K CA 1.295 57.612 56.287 0.050 0.000 0.928 99 K CB -0.384 32.157 32.500 0.068 0.000 0.713 99 K HN 0.477 nan 8.250 nan 0.000 0.442 100 E N 0.906 121.169 120.200 0.105 0.000 2.153 100 E HA -0.145 4.204 4.350 -0.000 0.000 0.194 100 E C 1.921 178.498 176.600 -0.038 0.000 0.988 100 E CA 0.649 57.120 56.400 0.119 0.000 0.811 100 E CB -0.097 29.780 29.700 0.296 0.000 0.746 100 E HN 0.147 nan 8.360 nan 0.000 0.466 101 L N -0.041 120.991 121.223 -0.319 0.000 2.209 101 L HA 0.040 4.380 4.340 -0.000 0.000 0.207 101 L C 2.318 178.984 176.870 -0.340 0.000 1.094 101 L CA 1.453 55.895 54.840 -0.664 0.000 0.790 101 L CB -0.652 40.487 42.059 -1.534 0.000 0.932 101 L HN -0.059 nan 8.230 nan 0.000 0.447 102 S N -0.664 114.905 115.700 -0.218 0.000 2.368 102 S HA -0.187 4.282 4.470 -0.000 0.000 0.225 102 S C 2.176 176.734 174.600 -0.071 0.000 1.030 102 S CA 1.513 59.646 58.200 -0.111 0.000 0.999 102 S CB -0.566 62.600 63.200 -0.058 0.000 0.844 102 S HN 0.776 nan 8.310 nan 0.000 0.459 103 S N 0.298 115.965 115.700 -0.055 0.000 2.528 103 S HA 0.032 4.502 4.470 -0.000 0.000 0.244 103 S C 1.389 175.968 174.600 -0.035 0.000 0.982 103 S CA 0.589 58.772 58.200 -0.028 0.000 0.953 103 S CB -0.290 62.905 63.200 -0.008 0.000 0.754 103 S HN 0.394 nan 8.310 nan 0.000 0.529 104 K N 0.285 120.645 120.400 -0.067 0.000 2.358 104 K HA 0.288 4.608 4.320 -0.000 0.000 0.197 104 K C 1.412 177.980 176.600 -0.054 0.000 1.025 104 K CA 0.632 56.878 56.287 -0.068 0.000 1.104 104 K CB 0.300 32.733 32.500 -0.112 0.000 0.855 104 K HN 0.567 nan 8.250 nan 0.000 0.531 105 G N 0.877 109.656 108.800 -0.035 0.000 2.179 105 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 105 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 105 G C -0.039 174.893 174.900 0.053 0.000 0.990 105 G CA -0.106 45.002 45.100 0.013 0.000 0.646 105 G HN 0.078 nan 8.290 nan 0.000 0.517 106 V N 0.827 120.731 119.914 -0.017 0.000 2.347 106 V HA 0.572 4.691 4.120 -0.000 0.000 0.280 106 V C 0.732 176.809 176.094 -0.028 0.000 1.021 106 V CA -0.171 62.137 62.300 0.014 0.000 0.847 106 V CB 1.553 33.293 31.823 -0.138 0.000 0.990 106 V HN 0.208 nan 8.190 nan 0.000 0.444 107 K N 3.587 124.007 120.400 0.033 0.000 2.373 107 K HA 0.320 4.639 4.320 -0.000 0.000 0.202 107 K C 1.546 178.134 176.600 -0.019 0.000 1.025 107 K CA -0.015 56.265 56.287 -0.011 0.000 1.115 107 K CB 0.112 32.604 32.500 -0.013 0.000 0.858 107 K HN 0.814 nan 8.250 nan 0.000 0.525 108 I N -2.661 117.905 120.570 -0.007 0.000 2.657 108 I HA -0.140 4.030 4.170 -0.000 0.000 0.261 108 I C 0.749 176.752 176.117 -0.191 0.000 1.212 108 I CA 1.385 62.625 61.300 -0.101 0.000 1.453 108 I CB -0.101 37.816 38.000 -0.139 0.000 1.092 108 I HN 0.113 nan 8.210 nan 0.000 0.452 109 W N 1.273 122.478 121.300 -0.159 0.000 3.058 109 W HA 0.172 4.832 4.660 -0.000 0.000 0.306 109 W C 1.916 178.368 176.519 -0.113 0.000 1.188 109 W CA -0.200 57.074 57.345 -0.119 0.000 1.651 109 W CB 0.140 29.499 29.460 -0.168 0.000 1.051 109 W HN 0.038 nan 8.180 nan 0.000 0.592 110 D N 0.574 121.012 120.400 0.063 0.000 2.158 110 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 110 D C 2.182 178.456 176.300 -0.044 0.000 0.995 110 D CA 1.784 55.795 54.000 0.019 0.000 0.846 110 D CB -0.537 40.259 40.800 -0.007 0.000 0.941 110 D HN 0.143 nan 8.370 nan 0.000 0.456 111 A N 1.617 124.363 122.820 -0.123 0.000 1.873 111 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 111 A C 1.895 179.178 177.584 -0.502 0.000 1.193 111 A CA 2.063 53.952 52.037 -0.247 0.000 0.629 111 A CB -0.875 17.962 19.000 -0.272 0.000 0.826 111 A HN 0.230 nan 8.150 nan 0.000 0.447 112 N N -0.084 118.297 118.700 -0.532 0.000 2.520 112 N HA 0.059 4.798 4.740 -0.000 0.000 0.185 112 N C 1.283 176.740 175.510 -0.089 0.000 1.068 112 N CA 0.990 53.613 53.050 -0.712 0.000 0.911 112 N CB -0.232 38.151 38.487 -0.173 0.000 0.961 112 N HN 0.482 nan 8.380 nan 0.000 0.446 113 G N -0.892 107.919 108.800 0.017 0.000 3.189 113 G HA2 0.014 3.974 3.960 -0.000 0.000 0.225 113 G HA3 0.014 3.974 3.960 -0.000 0.000 0.225 113 G C 0.192 175.176 174.900 0.139 0.000 1.159 113 G CA -0.326 44.858 45.100 0.141 0.000 0.763 113 G HN 0.238 nan 8.290 nan 0.000 0.549 114 S N -0.259 115.512 115.700 0.119 0.000 2.572 114 S HA 0.230 4.700 4.470 -0.000 0.000 0.279 114 S C 1.790 176.518 174.600 0.212 0.000 1.341 114 S CA -0.438 57.851 58.200 0.148 0.000 1.043 114 S CB 1.269 64.549 63.200 0.133 0.000 0.887 114 S HN 0.361 nan 8.310 nan 0.000 0.516 115 R N 2.566 123.156 120.500 0.149 0.000 2.103 115 R HA -0.128 4.212 4.340 -0.000 0.000 0.234 115 R C 1.931 178.315 176.300 0.141 0.000 1.132 115 R CA 2.814 58.993 56.100 0.133 0.000 0.925 115 R CB -0.847 29.508 30.300 0.091 0.000 0.842 115 R HN 0.904 nan 8.270 nan 0.000 0.430 116 D N -0.513 119.962 120.400 0.125 0.000 2.218 116 D HA -0.221 4.419 4.640 -0.000 0.000 0.204 116 D C 1.957 178.327 176.300 0.116 0.000 0.976 116 D CA 0.954 55.013 54.000 0.099 0.000 0.853 116 D CB -0.614 40.236 40.800 0.082 0.000 0.939 116 D HN 0.356 nan 8.370 nan 0.000 0.481 117 F N 1.585 121.566 119.950 0.052 0.000 2.102 117 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 117 F C 2.256 178.101 175.800 0.076 0.000 1.105 117 F CA 1.113 59.149 58.000 0.060 0.000 1.239 117 F CB -0.237 38.809 39.000 0.076 0.000 0.991 117 F HN -0.155 nan 8.300 nan 0.000 0.474 118 L N -0.065 121.274 121.223 0.194 0.000 2.017 118 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 118 L C 2.121 178.981 176.870 -0.017 0.000 1.073 118 L CA 1.605 56.548 54.840 0.172 0.000 0.745 118 L CB -1.030 41.207 42.059 0.297 0.000 0.894 118 L HN 0.035 nan 8.230 nan 0.000 0.432 119 D N 0.095 120.493 120.400 -0.003 0.000 2.149 119 D HA -0.209 4.430 4.640 -0.000 0.000 0.194 119 D C 2.317 178.528 176.300 -0.147 0.000 1.001 119 D CA 1.810 55.779 54.000 -0.053 0.000 0.849 119 D CB -0.288 40.502 40.800 -0.017 0.000 0.939 119 D HN 0.378 nan 8.370 nan 0.000 0.449 120 S N -0.612 114.974 115.700 -0.190 0.000 2.515 120 S HA -0.009 4.461 4.470 -0.000 0.000 0.231 120 S C 1.757 176.161 174.600 -0.327 0.000 0.987 120 S CA 0.318 58.380 58.200 -0.230 0.000 0.936 120 S CB -0.234 62.831 63.200 -0.225 0.000 0.766 120 S HN 0.251 nan 8.310 nan 0.000 0.528 121 L N 0.572 121.528 121.223 -0.445 0.000 2.616 121 L HA 0.357 4.696 4.340 -0.000 0.000 0.229 121 L C 1.576 177.884 176.870 -0.936 0.000 1.110 121 L CA 0.371 54.830 54.840 -0.635 0.000 0.884 121 L CB -0.058 41.626 42.059 -0.625 0.000 1.115 121 L HN 0.570 nan 8.230 nan 0.000 0.481 122 G N -0.054 108.361 108.800 -0.641 0.000 2.140 122 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.211 122 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.211 122 G C -0.018 174.639 174.900 -0.406 0.000 1.013 122 G CA -0.327 44.478 45.100 -0.492 0.000 0.705 122 G HN 0.208 nan 8.290 nan 0.000 0.508 123 F N 1.445 121.384 119.950 -0.018 0.000 2.908 123 F HA 0.322 4.849 4.527 -0.000 0.000 0.328 123 F C 1.849 177.659 175.800 0.017 0.000 1.211 123 F CA -0.552 57.453 58.000 0.008 0.000 1.291 123 F CB 0.142 39.159 39.000 0.028 0.000 0.962 123 F HN 0.201 nan 8.300 nan 0.000 0.505 124 S N -1.730 114.039 115.700 0.115 0.000 2.462 124 S HA -0.252 4.217 4.470 -0.000 0.000 0.243 124 S C 2.156 176.809 174.600 0.089 0.000 1.003 124 S CA 1.774 60.021 58.200 0.079 0.000 0.970 124 S CB -0.689 62.530 63.200 0.031 0.000 0.762 124 S HN 0.505 nan 8.310 nan 0.000 0.510 125 T N 0.960 115.579 114.554 0.108 0.000 3.043 125 T HA 0.108 4.458 4.350 -0.000 0.000 0.263 125 T C 0.798 175.546 174.700 0.079 0.000 1.094 125 T CA -0.192 61.957 62.100 0.081 0.000 1.127 125 T CB -0.265 68.647 68.868 0.072 0.000 0.905 125 T HN 0.404 nan 8.240 nan 0.000 0.490 126 R N 1.679 122.247 120.500 0.113 0.000 2.531 126 R HA 0.416 4.755 4.340 -0.000 0.000 0.273 126 R C -0.164 176.191 176.300 0.091 0.000 1.070 126 R CA -0.514 55.640 56.100 0.091 0.000 1.112 126 R CB 0.599 30.959 30.300 0.099 0.000 1.049 126 R HN 0.428 nan 8.270 nan 0.000 0.508 127 E N 1.002 121.246 120.200 0.074 0.000 2.312 127 E HA 0.091 4.441 4.350 -0.000 0.000 0.259 127 E C -0.649 176.008 176.600 0.094 0.000 1.122 127 E CA -0.525 55.919 56.400 0.073 0.000 0.922 127 E CB 0.465 30.197 29.700 0.054 0.000 1.109 127 E HN 0.303 nan 8.360 nan 0.000 0.442 128 E N 0.546 120.799 120.200 0.089 0.000 2.328 128 E HA 0.274 4.624 4.350 -0.000 0.000 0.265 128 E C 0.449 177.110 176.600 0.102 0.000 1.057 128 E CA 0.557 57.017 56.400 0.101 0.000 0.916 128 E CB 0.257 30.007 29.700 0.083 0.000 0.993 128 E HN 0.786 nan 8.360 nan 0.000 0.446 129 G N 3.897 112.772 108.800 0.125 0.000 2.428 129 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.199 129 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.199 129 G C 0.100 175.092 174.900 0.154 0.000 1.005 129 G CA -0.378 44.804 45.100 0.137 0.000 0.671 129 G HN 0.572 nan 8.290 nan 0.000 0.485 130 D N 1.556 122.035 120.400 0.132 0.000 2.346 130 D HA 0.315 4.955 4.640 -0.000 0.000 0.267 130 D C 1.704 178.066 176.300 0.103 0.000 1.320 130 D CA 0.088 54.159 54.000 0.118 0.000 0.951 130 D CB 0.356 41.214 40.800 0.096 0.000 1.079 130 D HN 0.322 nan 8.370 nan 0.000 0.509 131 L N 2.943 124.215 121.223 0.082 0.000 2.446 131 L HA 0.234 4.574 4.340 -0.000 0.000 0.219 131 L C 1.601 178.391 176.870 -0.134 0.000 1.116 131 L CA 0.395 55.277 54.840 0.070 0.000 0.844 131 L CB -0.358 41.783 42.059 0.137 0.000 0.970 131 L HN 0.650 nan 8.230 nan 0.000 0.457 132 G N 0.535 109.148 108.800 -0.311 0.000 2.548 132 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.208 132 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.208 132 G C -2.506 171.599 174.900 -1.325 0.000 1.308 132 G CA -0.382 44.245 45.100 -0.788 0.000 0.924 132 G HN -0.052 nan 8.290 nan 0.000 0.540 133 P HA 0.294 nan 4.420 nan 0.000 0.249 133 P C 1.124 178.170 177.300 -0.424 0.000 1.686 133 P CA 0.610 63.073 63.100 -1.062 0.000 0.873 133 P CB -0.590 30.659 31.700 -0.752 0.000 1.828 134 V N -2.669 116.991 119.914 -0.425 0.000 3.816 134 V HA -0.043 4.077 4.120 -0.000 0.000 0.281 134 V C 1.628 177.505 176.094 -0.362 0.000 1.027 134 V CA -0.100 61.980 62.300 -0.367 0.000 1.032 134 V CB -1.065 30.557 31.823 -0.334 0.000 1.226 134 V HN 0.014 nan 8.190 nan 0.000 0.448 135 Y N 1.747 121.819 120.300 -0.379 0.000 2.003 135 Y HA -0.259 4.291 4.550 -0.000 0.000 0.261 135 Y C 2.757 178.136 175.900 -0.868 0.000 1.211 135 Y CA 2.842 60.474 58.100 -0.780 0.000 1.098 135 Y CB -1.745 35.761 38.460 -1.590 0.000 0.925 135 Y HN 0.828 nan 8.280 nan 0.000 0.498 136 G N -0.796 107.655 108.800 -0.580 0.000 2.631 136 G HA2 -0.371 3.588 3.960 -0.000 0.000 0.219 136 G HA3 -0.371 3.588 3.960 -0.000 0.000 0.219 136 G C 1.650 176.477 174.900 -0.121 0.000 1.214 136 G CA 1.291 46.164 45.100 -0.379 0.000 0.785 136 G HN 0.397 nan 8.290 nan 0.000 0.596 137 F N 1.495 121.301 119.950 -0.242 0.000 2.043 137 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 137 F C 3.028 178.808 175.800 -0.034 0.000 1.121 137 F CA 2.348 60.264 58.000 -0.140 0.000 1.199 137 F CB -0.294 38.531 39.000 -0.292 0.000 0.968 137 F HN 0.112 nan 8.300 nan 0.000 0.478 138 Q N -0.836 118.964 119.800 -0.000 0.000 2.181 138 Q HA -0.236 4.104 4.340 -0.000 0.000 0.205 138 Q C 2.089 178.280 176.000 0.318 0.000 0.980 138 Q CA 1.603 57.478 55.803 0.120 0.000 0.862 138 Q CB -0.983 27.909 28.738 0.257 0.000 0.905 138 Q HN 0.572 nan 8.270 nan 0.000 0.429 139 W N 1.076 122.368 121.300 -0.014 0.000 2.388 139 W HA -0.054 4.605 4.660 -0.000 0.000 0.294 139 W C 1.627 178.079 176.519 -0.113 0.000 1.212 139 W CA 0.852 58.189 57.345 -0.014 0.000 1.271 139 W CB 0.029 29.486 29.460 -0.005 0.000 1.126 139 W HN 0.169 nan 8.180 nan 0.000 0.535 140 R N -1.547 118.925 120.500 -0.047 0.000 2.509 140 R HA 0.143 4.482 4.340 -0.000 0.000 0.297 140 R C -0.191 175.606 176.300 -0.838 0.000 0.951 140 R CA 0.142 56.008 56.100 -0.390 0.000 1.103 140 R CB 0.231 30.270 30.300 -0.435 0.000 1.283 140 R HN 0.166 nan 8.270 nan 0.000 0.534 141 H N -0.293 118.619 119.070 -0.263 0.000 3.233 141 H HA 0.096 4.652 4.556 -0.000 0.000 0.232 141 H C -0.839 174.172 175.328 -0.529 0.000 1.322 141 H CA -0.911 54.870 56.048 -0.446 0.000 1.043 141 H CB -0.386 28.905 29.762 -0.784 0.000 2.572 141 H HN 0.003 nan 8.280 nan 0.000 0.597 142 F N 1.927 121.704 119.950 -0.289 0.000 2.623 142 F HA 0.242 4.769 4.527 -0.000 0.000 0.383 142 F C 1.579 177.328 175.800 -0.086 0.000 1.077 142 F CA 2.388 60.285 58.000 -0.172 0.000 1.268 142 F CB 0.560 39.525 39.000 -0.058 0.000 1.053 142 F HN 0.556 nan 8.300 nan 0.000 0.571 143 G N 3.240 111.828 108.800 -0.353 0.000 2.253 143 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.251 143 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.251 143 G C 0.313 175.226 174.900 0.020 0.000 0.998 143 G CA -0.017 45.035 45.100 -0.079 0.000 0.621 143 G HN 1.292 nan 8.290 nan 0.000 0.524 144 A N 0.047 122.884 122.820 0.028 0.000 2.406 144 A HA 0.598 4.918 4.320 -0.000 0.000 0.243 144 A C 0.399 178.182 177.584 0.331 0.000 1.082 144 A CA 0.720 52.867 52.037 0.182 0.000 0.786 144 A CB 0.294 19.410 19.000 0.193 0.000 1.029 144 A HN 0.578 nan 8.150 nan 0.000 0.495 145 E N 0.262 120.650 120.200 0.313 0.000 2.070 145 E HA 0.304 4.654 4.350 -0.000 0.000 0.282 145 E C -0.949 175.861 176.600 0.350 0.000 1.104 145 E CA 0.092 56.644 56.400 0.253 0.000 0.876 145 E CB -0.020 29.768 29.700 0.148 0.000 1.055 145 E HN 0.475 nan 8.360 nan 0.000 0.401 146 Y N 4.351 124.697 120.300 0.077 0.000 2.326 146 Y HA 0.169 4.719 4.550 -0.000 0.000 0.333 146 Y C 1.131 177.001 175.900 -0.051 0.000 1.240 146 Y CA 0.559 58.541 58.100 -0.195 0.000 1.365 146 Y CB 0.635 38.630 38.460 -0.775 0.000 1.289 146 Y HN 0.600 nan 8.280 nan 0.000 0.548 147 R N 1.049 121.085 120.500 -0.774 0.000 4.770 147 R HA 0.273 4.613 4.340 -0.000 0.000 0.106 147 R C -1.019 174.904 176.300 -0.628 0.000 0.672 147 R CA -0.126 55.676 56.100 -0.496 0.000 1.062 147 R CB 0.115 30.251 30.300 -0.273 0.000 1.509 147 R HN 0.501 nan 8.270 nan 0.000 0.407 148 D N 0.863 120.895 120.400 -0.613 0.000 2.457 148 D HA 0.235 4.874 4.640 -0.000 0.000 0.240 148 D C 0.690 176.823 176.300 -0.278 0.000 1.041 148 D CA -0.906 52.875 54.000 -0.364 0.000 0.861 148 D CB 1.945 42.622 40.800 -0.205 0.000 1.394 148 D HN 0.346 nan 8.370 nan 0.000 0.473 149 M N 0.375 119.948 119.600 -0.045 0.000 2.800 149 M HA 0.178 4.658 4.480 -0.000 0.000 0.235 149 M C -0.151 176.191 176.300 0.070 0.000 1.057 149 M CA 1.210 56.572 55.300 0.102 0.000 1.066 149 M CB -0.025 32.651 32.600 0.126 0.000 1.558 149 M HN 0.296 nan 8.290 nan 0.000 0.551 150 E N 0.051 120.251 120.200 -0.000 0.000 3.625 150 E HA 0.261 4.611 4.350 -0.000 0.000 0.166 150 E C -0.815 175.732 176.600 -0.089 0.000 0.978 150 E CA -0.297 56.097 56.400 -0.009 0.000 1.429 150 E CB 1.025 30.722 29.700 -0.005 0.000 1.100 150 E HN 0.382 nan 8.360 nan 0.000 0.428 151 S N 0.396 115.989 115.700 -0.179 0.000 2.738 151 S HA 0.264 4.734 4.470 -0.000 0.000 0.284 151 S C -0.362 173.974 174.600 -0.439 0.000 1.146 151 S CA -0.663 57.309 58.200 -0.380 0.000 0.997 151 S CB 1.206 64.016 63.200 -0.651 0.000 1.081 151 S HN 0.226 nan 8.310 nan 0.000 0.553 152 D N -0.625 119.482 120.400 -0.488 0.000 2.274 152 D HA 0.328 4.967 4.640 -0.000 0.000 0.239 152 D C -0.815 175.166 176.300 -0.531 0.000 1.104 152 D CA -0.124 53.666 54.000 -0.349 0.000 0.840 152 D CB 0.374 41.056 40.800 -0.197 0.000 1.100 152 D HN 0.499 nan 8.370 nan 0.000 0.477 153 Y N 1.236 121.430 120.300 -0.178 0.000 2.500 153 Y HA 0.244 4.794 4.550 -0.000 0.000 0.246 153 Y C 0.925 176.657 175.900 -0.279 0.000 1.146 153 Y CA -0.526 57.366 58.100 -0.347 0.000 1.230 153 Y CB 0.669 38.662 38.460 -0.778 0.000 1.214 153 Y HN 0.237 nan 8.280 nan 0.000 0.526 154 S N 0.792 116.507 115.700 0.025 0.000 2.596 154 S HA 0.252 4.721 4.470 -0.000 0.000 0.298 154 S C 1.279 175.943 174.600 0.106 0.000 1.255 154 S CA 1.177 59.456 58.200 0.131 0.000 1.083 154 S CB 0.089 63.343 63.200 0.089 0.000 0.837 154 S HN 0.830 nan 8.310 nan 0.000 0.499 155 G N 2.872 111.763 108.800 0.152 0.000 2.217 155 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.246 155 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.246 155 G C -0.056 174.919 174.900 0.125 0.000 0.990 155 G CA -0.153 45.013 45.100 0.111 0.000 0.627 155 G HN 0.631 nan 8.290 nan 0.000 0.522 156 Q N 0.320 120.221 119.800 0.168 0.000 2.235 156 Q HA 0.504 4.844 4.340 -0.000 0.000 0.250 156 Q C 0.972 177.100 176.000 0.212 0.000 0.909 156 Q CA 0.280 56.187 55.803 0.173 0.000 0.910 156 Q CB 1.510 30.364 28.738 0.193 0.000 1.223 156 Q HN 1.507 nan 8.270 nan 0.000 0.432 157 G N 0.511 109.397 108.800 0.144 0.000 2.692 157 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.248 157 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.248 157 G C -0.629 174.337 174.900 0.109 0.000 1.340 157 G CA -0.518 44.653 45.100 0.118 0.000 0.896 157 G HN 0.521 nan 8.290 nan 0.000 0.570 158 V N 0.780 120.758 119.914 0.107 0.000 2.532 158 V HA 0.484 4.604 4.120 -0.000 0.000 0.295 158 V C 0.115 176.209 176.094 -0.001 0.000 1.041 158 V CA 0.037 62.373 62.300 0.059 0.000 0.926 158 V CB 1.811 33.665 31.823 0.052 0.000 0.992 158 V HN 0.764 nan 8.190 nan 0.000 0.457 159 D N 3.157 123.539 120.400 -0.030 0.000 2.557 159 D HA 0.196 4.836 4.640 -0.000 0.000 0.236 159 D C 1.217 177.486 176.300 -0.051 0.000 1.154 159 D CA -0.090 53.866 54.000 -0.073 0.000 0.985 159 D CB 0.839 41.600 40.800 -0.064 0.000 1.010 159 D HN 0.604 nan 8.370 nan 0.000 0.516 160 Q N 0.771 120.543 119.800 -0.047 0.000 2.133 160 Q HA -0.221 4.118 4.340 -0.000 0.000 0.208 160 Q C 1.821 177.767 176.000 -0.090 0.000 0.991 160 Q CA 1.127 56.887 55.803 -0.072 0.000 0.867 160 Q CB 0.099 28.784 28.738 -0.088 0.000 0.911 160 Q HN 0.398 nan 8.270 nan 0.000 0.417 161 L N 1.085 122.249 121.223 -0.099 0.000 1.970 161 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 161 L C 2.459 179.279 176.870 -0.084 0.000 1.071 161 L CA 2.213 56.982 54.840 -0.118 0.000 0.751 161 L CB -0.727 41.305 42.059 -0.046 0.000 0.889 161 L HN 0.153 nan 8.230 nan 0.000 0.432 162 Q N -0.067 119.704 119.800 -0.048 0.000 2.084 162 Q HA -0.257 4.083 4.340 -0.000 0.000 0.202 162 Q C 2.359 178.329 176.000 -0.050 0.000 0.978 162 Q CA 2.151 57.931 55.803 -0.039 0.000 0.844 162 Q CB -0.342 28.383 28.738 -0.021 0.000 0.898 162 Q HN 0.541 nan 8.270 nan 0.000 0.426 163 K N -0.909 119.461 120.400 -0.049 0.000 2.063 163 K HA -0.128 4.191 4.320 -0.000 0.000 0.208 163 K C 1.914 178.481 176.600 -0.054 0.000 1.048 163 K CA 1.446 57.706 56.287 -0.045 0.000 0.928 163 K CB -0.168 32.307 32.500 -0.041 0.000 0.713 163 K HN 0.154 nan 8.250 nan 0.000 0.442 164 V N 1.674 121.546 119.914 -0.070 0.000 2.287 164 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 164 V C 2.259 178.270 176.094 -0.138 0.000 1.053 164 V CA 1.863 64.112 62.300 -0.084 0.000 1.027 164 V CB -0.273 31.494 31.823 -0.094 0.000 0.646 164 V HN 0.337 nan 8.190 nan 0.000 0.447 165 I N -0.065 120.415 120.570 -0.150 0.000 2.179 165 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 165 I C 2.272 178.337 176.117 -0.088 0.000 1.088 165 I CA 1.740 62.959 61.300 -0.136 0.000 1.357 165 I CB -0.590 37.351 38.000 -0.097 0.000 1.051 165 I HN 0.331 nan 8.210 nan 0.000 0.409 166 D N 0.587 120.948 120.400 -0.064 0.000 2.123 166 D HA -0.155 4.484 4.640 -0.000 0.000 0.196 166 D C 2.206 178.479 176.300 -0.045 0.000 0.992 166 D CA 1.731 55.703 54.000 -0.047 0.000 0.833 166 D CB -0.464 40.315 40.800 -0.035 0.000 0.954 166 D HN 0.301 nan 8.370 nan 0.000 0.455 167 T N 1.234 115.760 114.554 -0.046 0.000 2.821 167 T HA -0.070 4.280 4.350 -0.000 0.000 0.267 167 T C 2.010 176.686 174.700 -0.041 0.000 1.046 167 T CA 0.324 62.403 62.100 -0.035 0.000 1.139 167 T CB -0.016 68.838 68.868 -0.023 0.000 0.871 167 T HN 0.094 nan 8.240 nan 0.000 0.454 168 I N 1.626 122.161 120.570 -0.059 0.000 2.194 168 I HA -0.195 3.975 4.170 -0.000 0.000 0.246 168 I C 2.285 178.368 176.117 -0.056 0.000 1.093 168 I CA 1.672 62.933 61.300 -0.064 0.000 1.355 168 I CB -0.822 37.118 38.000 -0.099 0.000 1.046 168 I HN 0.336 nan 8.210 nan 0.000 0.413 169 K N 0.236 120.603 120.400 -0.054 0.000 2.007 169 K HA -0.118 4.202 4.320 -0.000 0.000 0.206 169 K C 2.118 178.694 176.600 -0.040 0.000 1.047 169 K CA 2.034 58.294 56.287 -0.047 0.000 0.937 169 K CB -0.319 32.154 32.500 -0.045 0.000 0.718 169 K HN 0.470 nan 8.250 nan 0.000 0.438 170 T N -0.683 113.850 114.554 -0.036 0.000 2.857 170 T HA -0.019 4.331 4.350 -0.000 0.000 0.266 170 T C 0.787 175.469 174.700 -0.029 0.000 1.048 170 T CA 0.639 62.721 62.100 -0.030 0.000 1.139 170 T CB 0.009 68.861 68.868 -0.026 0.000 0.874 170 T HN -0.011 nan 8.240 nan 0.000 0.455 171 N N 1.860 120.541 118.700 -0.031 0.000 2.752 171 N HA 0.224 4.964 4.740 -0.000 0.000 0.260 171 N C -2.425 173.062 175.510 -0.037 0.000 1.562 171 N CA -1.090 51.941 53.050 -0.031 0.000 0.788 171 N CB 1.907 40.380 38.487 -0.023 0.000 1.192 171 N HN 0.319 nan 8.380 nan 0.000 0.503 172 P HA -0.088 nan 4.420 nan 0.000 0.223 172 P C 0.309 177.552 177.300 -0.096 0.000 1.144 172 P CA 1.077 64.135 63.100 -0.069 0.000 0.783 172 P CB 0.563 32.217 31.700 -0.077 0.000 0.771 173 D N -0.238 120.115 120.400 -0.078 0.000 2.323 173 D HA -0.028 4.612 4.640 -0.000 0.000 0.209 173 D C 0.481 176.755 176.300 -0.044 0.000 0.973 173 D CA 0.463 54.412 54.000 -0.084 0.000 0.874 173 D CB -0.808 39.958 40.800 -0.057 0.000 0.930 173 D HN 0.229 nan 8.370 nan 0.000 0.521 174 D N 0.290 120.675 120.400 -0.026 0.000 2.548 174 D HA -0.069 4.571 4.640 -0.000 0.000 0.231 174 D C 0.779 177.097 176.300 0.030 0.000 1.142 174 D CA 0.430 54.430 54.000 0.001 0.000 0.866 174 D CB 0.622 41.422 40.800 0.000 0.000 1.190 174 D HN -0.056 nan 8.370 nan 0.000 0.469 175 R N 2.738 123.262 120.500 0.040 0.000 2.546 175 R HA 0.191 4.531 4.340 -0.000 0.000 0.320 175 R C 0.370 176.696 176.300 0.044 0.000 1.021 175 R CA -0.144 55.995 56.100 0.065 0.000 1.088 175 R CB 0.479 30.813 30.300 0.058 0.000 1.278 175 R HN 0.203 nan 8.270 nan 0.000 0.557 176 R N 0.599 121.119 120.500 0.034 0.000 2.577 176 R HA 0.236 4.576 4.340 -0.000 0.000 0.344 176 R C 0.058 176.377 176.300 0.031 0.000 1.037 176 R CA -0.074 56.037 56.100 0.018 0.000 1.102 176 R CB 0.507 30.809 30.300 0.002 0.000 1.313 176 R HN 0.014 nan 8.270 nan 0.000 0.561 177 I N 2.064 122.676 120.570 0.069 0.000 2.668 177 I HA 0.084 4.253 4.170 -0.000 0.000 0.309 177 I C 0.018 176.220 176.117 0.141 0.000 1.195 177 I CA 0.427 61.800 61.300 0.121 0.000 1.919 177 I CB -1.436 36.681 38.000 0.195 0.000 1.551 177 I HN 0.084 nan 8.210 nan 0.000 0.908 178 I N 4.986 125.596 120.570 0.067 0.000 2.608 178 I HA 0.468 4.638 4.170 -0.000 0.000 0.295 178 I C -0.194 175.921 176.117 -0.004 0.000 1.049 178 I CA -0.657 60.653 61.300 0.017 0.000 1.063 178 I CB 2.794 40.777 38.000 -0.028 0.000 1.248 178 I HN 0.350 nan 8.210 nan 0.000 0.424 179 M N 6.457 126.044 119.600 -0.021 0.000 2.067 179 M HA 0.389 4.869 4.480 -0.000 0.000 0.286 179 M C -1.602 174.697 176.300 -0.002 0.000 0.922 179 M CA -0.224 55.040 55.300 -0.060 0.000 0.937 179 M CB 1.208 33.733 32.600 -0.126 0.000 1.550 179 M HN 0.687 nan 8.290 nan 0.000 0.433 180 C N 3.905 123.206 119.300 0.003 0.000 2.295 180 C HA 0.795 5.254 4.460 -0.000 0.000 0.331 180 C C 1.237 176.428 174.990 0.335 0.000 1.280 180 C CA -0.016 59.078 59.018 0.127 0.000 1.746 180 C CB 0.409 28.163 27.740 0.023 0.000 2.328 180 C HN 0.972 nan 8.230 nan 0.000 0.521 181 A N 5.355 128.465 122.820 0.483 0.000 2.348 181 A HA 0.204 4.523 4.320 -0.000 0.000 0.224 181 A C 0.643 178.516 177.584 0.481 0.000 1.227 181 A CA -0.282 52.087 52.037 0.553 0.000 0.885 181 A CB -0.024 19.375 19.000 0.666 0.000 0.933 181 A HN 0.917 nan 8.150 nan 0.000 0.506 182 W N 1.999 123.480 121.300 0.301 0.000 2.433 182 W HA 0.297 4.956 4.660 -0.000 0.000 0.331 182 W C -0.831 175.850 176.519 0.270 0.000 1.110 182 W CA -0.440 57.041 57.345 0.225 0.000 1.450 182 W CB 0.403 29.964 29.460 0.168 0.000 1.348 182 W HN 0.194 nan 8.180 nan 0.000 0.415 183 N N 7.700 126.335 118.700 -0.108 0.000 2.800 183 N HA 0.210 4.950 4.740 -0.000 0.000 0.240 183 N C -1.775 173.566 175.510 -0.282 0.000 1.096 183 N CA -2.097 50.872 53.050 -0.136 0.000 0.877 183 N CB 1.292 39.568 38.487 -0.352 0.000 1.138 183 N HN 0.086 nan 8.380 nan 0.000 0.509 184 P HA -0.233 nan 4.420 nan 0.000 0.220 184 P C 1.299 178.526 177.300 -0.122 0.000 1.155 184 P CA 1.379 64.396 63.100 -0.139 0.000 0.880 184 P CB 0.395 32.135 31.700 0.066 0.000 0.790 185 R N -0.147 120.298 120.500 -0.092 0.000 2.081 185 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 185 R C 1.346 177.580 176.300 -0.110 0.000 1.131 185 R CA 1.986 58.040 56.100 -0.077 0.000 0.960 185 R CB -0.834 29.429 30.300 -0.061 0.000 0.856 185 R HN 0.068 nan 8.270 nan 0.000 0.436 186 D N 0.070 120.367 120.400 -0.173 0.000 2.355 186 D HA 0.004 4.644 4.640 -0.000 0.000 0.218 186 D C 1.650 177.825 176.300 -0.208 0.000 1.004 186 D CA 0.284 54.173 54.000 -0.185 0.000 0.880 186 D CB 0.107 40.781 40.800 -0.210 0.000 0.911 186 D HN 0.257 nan 8.370 nan 0.000 0.528 187 L N 0.886 121.967 121.223 -0.238 0.000 1.990 187 L HA -0.174 4.166 4.340 -0.000 0.000 0.213 187 L C -0.433 176.371 176.870 -0.110 0.000 1.072 187 L CA 1.594 56.288 54.840 -0.243 0.000 0.755 187 L CB -1.563 40.320 42.059 -0.293 0.000 0.889 187 L HN 0.058 nan 8.230 nan 0.000 0.432 188 P HA -0.134 nan 4.420 nan 0.000 0.223 188 P C 1.388 178.770 177.300 0.136 0.000 1.144 188 P CA 1.213 64.338 63.100 0.041 0.000 0.783 188 P CB 0.070 31.792 31.700 0.036 0.000 0.771 189 L N -3.505 117.715 121.223 -0.005 0.000 2.585 189 L HA 0.205 4.545 4.340 -0.000 0.000 0.226 189 L C 1.075 177.776 176.870 -0.281 0.000 1.113 189 L CA -0.053 54.699 54.840 -0.148 0.000 0.876 189 L CB -0.381 41.546 42.059 -0.219 0.000 1.072 189 L HN -0.009 nan 8.230 nan 0.000 0.468 190 M N -0.268 119.249 119.600 -0.139 0.000 2.274 190 M HA 0.271 4.751 4.480 -0.000 0.000 0.344 190 M C 1.446 177.795 176.300 0.082 0.000 1.161 190 M CA -0.148 55.085 55.300 -0.113 0.000 1.126 190 M CB 1.662 34.184 32.600 -0.131 0.000 1.522 190 M HN 0.032 nan 8.290 nan 0.000 0.461 191 A N 3.305 126.219 122.820 0.158 0.000 2.024 191 A HA 0.040 4.360 4.320 -0.000 0.000 0.220 191 A C 0.420 178.188 177.584 0.307 0.000 1.164 191 A CA 1.176 53.428 52.037 0.357 0.000 0.643 191 A CB -0.296 18.957 19.000 0.423 0.000 0.806 191 A HN 0.691 nan 8.150 nan 0.000 0.451 192 L N -4.501 116.838 121.223 0.193 0.000 2.700 192 L HA 0.479 4.818 4.340 -0.000 0.000 0.255 192 L C -3.443 173.473 176.870 0.076 0.000 0.933 192 L CA -2.270 52.655 54.840 0.142 0.000 0.920 192 L CB 0.257 42.405 42.059 0.148 0.000 1.472 192 L HN -0.064 nan 8.230 nan 0.000 0.426 193 P HA 0.269 nan 4.420 nan 0.000 0.269 193 P C -2.601 174.770 177.300 0.118 0.000 1.209 193 P CA -0.527 62.573 63.100 -0.000 0.000 0.776 193 P CB -0.185 31.550 31.700 0.058 0.000 0.876 194 P HA 0.051 nan 4.420 nan 0.000 0.269 194 P C 0.388 177.971 177.300 0.471 0.000 1.209 194 P CA -0.160 63.075 63.100 0.224 0.000 0.776 194 P CB 0.738 32.528 31.700 0.151 0.000 0.876 195 C N 1.031 120.625 119.300 0.490 0.000 2.504 195 C HA 0.040 4.499 4.460 -0.000 0.000 0.279 195 C C 1.264 176.283 174.990 0.048 0.000 1.358 195 C CA 0.238 59.368 59.018 0.186 0.000 1.747 195 C CB -1.232 26.503 27.740 -0.007 0.000 2.037 195 C HN 0.530 nan 8.230 nan 0.000 0.503 196 H N 0.290 119.683 119.070 0.538 0.000 2.821 196 H HA 0.318 4.874 4.556 -0.000 0.000 0.262 196 H C 1.046 176.666 175.328 0.486 0.000 1.402 196 H CA 0.399 56.693 56.048 0.410 0.000 1.293 196 H CB 0.393 30.392 29.762 0.396 0.000 1.533 196 H HN 0.378 nan 8.280 nan 0.000 0.528 197 A N 4.008 127.097 122.820 0.448 0.000 1.851 197 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 197 A C 0.864 178.662 177.584 0.356 0.000 1.195 197 A CA 1.504 53.795 52.037 0.424 0.000 0.622 197 A CB -0.069 19.052 19.000 0.202 0.000 0.831 197 A HN 0.582 nan 8.150 nan 0.000 0.444 198 L N -4.460 116.907 121.223 0.240 0.000 2.612 198 L HA 0.628 4.968 4.340 -0.000 0.000 0.256 198 L C -0.764 176.122 176.870 0.026 0.000 0.949 198 L CA -1.236 53.686 54.840 0.137 0.000 0.867 198 L CB 0.962 43.056 42.059 0.059 0.000 1.417 198 L HN 0.536 nan 8.230 nan 0.000 0.414 199 C N 0.537 119.803 119.300 -0.056 0.000 2.561 199 C HA 0.914 5.374 4.460 -0.000 0.000 0.319 199 C C -0.433 174.389 174.990 -0.280 0.000 1.198 199 C CA -0.366 58.523 59.018 -0.214 0.000 1.665 199 C CB 1.522 29.083 27.740 -0.299 0.000 2.258 199 C HN 1.174 nan 8.230 nan 0.000 0.493 200 Q N 0.975 120.564 119.800 -0.352 0.000 2.365 200 Q HA 0.726 5.066 4.340 -0.000 0.000 0.269 200 Q C -1.858 173.892 176.000 -0.417 0.000 1.061 200 Q CA -0.427 55.214 55.803 -0.270 0.000 0.816 200 Q CB 1.657 30.325 28.738 -0.118 0.000 1.325 200 Q HN 0.767 nan 8.270 nan 0.000 0.446 201 F N 1.925 121.916 119.950 0.068 0.000 2.492 201 F HA 0.501 5.028 4.527 -0.000 0.000 0.327 201 F C -0.797 175.100 175.800 0.161 0.000 1.079 201 F CA -0.646 57.416 58.000 0.103 0.000 0.967 201 F CB 1.422 40.459 39.000 0.061 0.000 1.169 201 F HN 0.482 nan 8.300 nan 0.000 0.472 202 Y N 1.458 121.874 120.300 0.194 0.000 2.492 202 Y HA 0.758 5.308 4.550 -0.000 0.000 0.346 202 Y C -1.805 174.150 175.900 0.091 0.000 0.997 202 Y CA -1.164 56.996 58.100 0.100 0.000 1.025 202 Y CB 1.756 40.247 38.460 0.053 0.000 1.263 202 Y HN 0.348 nan 8.280 nan 0.000 0.454 203 V N 6.414 126.120 119.914 -0.348 0.000 2.531 203 V HA 0.788 4.908 4.120 -0.000 0.000 0.301 203 V C -1.230 174.566 176.094 -0.496 0.000 1.034 203 V CA -0.844 61.283 62.300 -0.289 0.000 0.865 203 V CB 1.396 33.126 31.823 -0.156 0.000 0.995 203 V HN 0.650 nan 8.190 nan 0.000 0.424 204 V N 4.741 124.479 119.914 -0.293 0.000 2.950 204 V HA 0.479 4.599 4.120 -0.000 0.000 0.295 204 V C -0.676 175.373 176.094 -0.076 0.000 1.297 204 V CA -0.602 61.569 62.300 -0.215 0.000 0.962 204 V CB 2.224 33.913 31.823 -0.223 0.000 1.081 204 V HN 0.984 nan 8.190 nan 0.000 0.432 205 N N 3.928 122.595 118.700 -0.055 0.000 2.714 205 N HA -0.174 4.566 4.740 -0.000 0.000 0.253 205 N C 0.555 176.052 175.510 -0.021 0.000 1.024 205 N CA 1.578 54.614 53.050 -0.025 0.000 0.726 205 N CB -1.270 37.215 38.487 -0.003 0.000 0.908 205 N HN 1.923 nan 8.380 nan 0.000 0.542 206 S N -2.544 113.136 115.700 -0.034 0.000 3.427 206 S HA -0.300 4.170 4.470 -0.000 0.000 0.373 206 S C -0.073 174.517 174.600 -0.016 0.000 0.973 206 S CA 1.605 59.788 58.200 -0.028 0.000 1.218 206 S CB -1.148 62.040 63.200 -0.021 0.000 0.912 206 S HN 0.649 nan 8.310 nan 0.000 0.483 207 E N -0.472 119.720 120.200 -0.013 0.000 2.272 207 E HA 0.663 5.013 4.350 -0.000 0.000 0.269 207 E C -1.167 175.450 176.600 0.029 0.000 0.877 207 E CA -1.079 55.328 56.400 0.011 0.000 0.755 207 E CB 1.310 31.029 29.700 0.031 0.000 1.192 207 E HN 0.322 nan 8.360 nan 0.000 0.422 208 L N 2.418 123.667 121.223 0.045 0.000 2.305 208 L HA 0.485 4.824 4.340 -0.000 0.000 0.284 208 L C -1.066 175.901 176.870 0.162 0.000 1.013 208 L CA 0.018 54.916 54.840 0.096 0.000 0.819 208 L CB 1.548 43.646 42.059 0.066 0.000 1.227 208 L HN 0.346 nan 8.230 nan 0.000 0.417 209 S N 3.360 119.210 115.700 0.250 0.000 2.568 209 S HA 0.704 5.173 4.470 -0.000 0.000 0.302 209 S C -1.351 173.423 174.600 0.290 0.000 1.082 209 S CA -0.565 57.787 58.200 0.253 0.000 1.009 209 S CB 1.541 64.886 63.200 0.241 0.000 1.069 209 S HN 0.804 nan 8.310 nan 0.000 0.500 210 C N 3.279 122.724 119.300 0.242 0.000 2.535 210 C HA 0.679 5.139 4.460 -0.000 0.000 0.319 210 C C -0.823 174.202 174.990 0.058 0.000 1.171 210 C CA -0.382 58.706 59.018 0.117 0.000 1.394 210 C CB 0.707 28.566 27.740 0.198 0.000 1.990 210 C HN 0.975 nan 8.230 nan 0.000 0.466 211 Q N 3.762 123.485 119.800 -0.129 0.000 2.312 211 Q HA 0.753 5.092 4.340 -0.000 0.000 0.263 211 Q C -1.552 174.333 176.000 -0.190 0.000 0.995 211 Q CA -0.670 55.016 55.803 -0.195 0.000 0.853 211 Q CB 1.824 30.445 28.738 -0.194 0.000 1.300 211 Q HN 0.830 nan 8.270 nan 0.000 0.448 212 L N 3.835 124.937 121.223 -0.202 0.000 2.365 212 L HA 0.473 4.812 4.340 -0.000 0.000 0.273 212 L C -2.086 174.666 176.870 -0.196 0.000 1.000 212 L CA -0.557 54.166 54.840 -0.195 0.000 0.819 212 L CB 1.659 43.650 42.059 -0.113 0.000 1.284 212 L HN 0.715 nan 8.230 nan 0.000 0.418 213 Y N 4.037 124.212 120.300 -0.208 0.000 2.417 213 Y HA 0.474 5.024 4.550 -0.000 0.000 0.336 213 Y C -0.415 175.410 175.900 -0.125 0.000 0.961 213 Y CA -0.140 57.846 58.100 -0.190 0.000 1.215 213 Y CB 0.885 39.250 38.460 -0.158 0.000 1.120 213 Y HN 0.744 nan 8.280 nan 0.000 0.499 214 Q N 6.080 125.558 119.800 -0.536 0.000 2.314 214 Q HA 0.254 4.594 4.340 -0.000 0.000 0.259 214 Q C 0.931 176.669 176.000 -0.437 0.000 0.951 214 Q CA -0.653 54.959 55.803 -0.318 0.000 0.909 214 Q CB 0.932 29.542 28.738 -0.214 0.000 1.236 214 Q HN 0.947 nan 8.270 nan 0.000 0.444 215 R N 0.928 121.346 120.500 -0.136 0.000 2.189 215 R HA 0.043 4.383 4.340 -0.000 0.000 0.218 215 R C -0.097 176.224 176.300 0.035 0.000 1.074 215 R CA 0.809 56.903 56.100 -0.010 0.000 0.991 215 R CB 0.167 30.527 30.300 0.101 0.000 0.883 215 R HN 0.425 nan 8.270 nan 0.000 0.457 216 S N -1.145 114.577 115.700 0.038 0.000 2.535 216 S HA 0.665 5.135 4.470 -0.000 0.000 0.272 216 S C -0.692 173.986 174.600 0.129 0.000 1.149 216 S CA -0.467 57.819 58.200 0.142 0.000 0.888 216 S CB 2.122 65.436 63.200 0.190 0.000 1.110 216 S HN 0.323 nan 8.310 nan 0.000 0.463 217 G N 0.759 109.630 108.800 0.119 0.000 2.739 217 G HA2 0.484 4.443 3.960 -0.000 0.000 0.292 217 G HA3 0.484 4.443 3.960 -0.000 0.000 0.292 217 G C -1.814 172.842 174.900 -0.406 0.000 1.444 217 G CA -0.589 44.500 45.100 -0.019 0.000 1.144 217 G HN 0.731 nan 8.290 nan 0.000 0.550 218 D N 3.701 123.880 120.400 -0.369 0.000 2.344 218 D HA 0.057 4.697 4.640 -0.000 0.000 0.253 218 D C 1.642 177.840 176.300 -0.169 0.000 1.255 218 D CA -0.542 53.164 54.000 -0.488 0.000 0.894 218 D CB 0.874 41.540 40.800 -0.224 0.000 1.067 218 D HN 0.147 nan 8.370 nan 0.000 0.492 219 M N 2.996 122.496 119.600 -0.166 0.000 2.260 219 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 219 M C 1.857 178.239 176.300 0.137 0.000 1.066 219 M CA 0.996 56.298 55.300 0.004 0.000 1.082 219 M CB -0.943 31.604 32.600 -0.089 0.000 1.388 219 M HN 0.493 nan 8.290 nan 0.000 0.419 220 G N -0.897 107.963 108.800 0.101 0.000 2.510 220 G HA2 0.081 4.041 3.960 -0.000 0.000 0.212 220 G HA3 0.081 4.041 3.960 -0.000 0.000 0.212 220 G C 1.447 176.451 174.900 0.174 0.000 1.151 220 G CA -0.000 45.203 45.100 0.171 0.000 0.817 220 G HN 0.249 nan 8.290 nan 0.000 0.534 221 L N 0.565 121.869 121.223 0.135 0.000 2.349 221 L HA 0.303 4.643 4.340 -0.000 0.000 0.200 221 L C 2.778 179.731 176.870 0.138 0.000 1.064 221 L CA 1.571 56.487 54.840 0.128 0.000 0.821 221 L CB -1.543 40.583 42.059 0.111 0.000 1.027 221 L HN 0.234 nan 8.230 nan 0.000 0.476 222 G N -0.044 108.830 108.800 0.123 0.000 2.499 222 G HA2 -0.033 3.926 3.960 -0.000 0.000 0.213 222 G HA3 -0.033 3.926 3.960 -0.000 0.000 0.213 222 G C 1.660 176.711 174.900 0.252 0.000 1.230 222 G CA 0.983 46.190 45.100 0.178 0.000 0.813 222 G HN 0.088 nan 8.290 nan 0.000 0.542 223 V N 2.542 122.587 119.914 0.217 0.000 2.265 223 V HA -0.258 3.862 4.120 -0.000 0.000 0.259 223 V C 0.420 176.586 176.094 0.121 0.000 1.084 223 V CA 2.802 65.225 62.300 0.205 0.000 1.076 223 V CB -1.691 30.287 31.823 0.258 0.000 0.680 223 V HN 0.324 nan 8.190 nan 0.000 0.452 224 P HA -0.188 nan 4.420 nan 0.000 0.216 224 P C 1.737 179.078 177.300 0.067 0.000 1.153 224 P CA 1.631 64.714 63.100 -0.028 0.000 0.858 224 P CB -0.162 31.540 31.700 0.004 0.000 0.789 225 F N 0.499 120.483 119.950 0.056 0.000 2.146 225 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 225 F C 1.750 177.594 175.800 0.075 0.000 1.096 225 F CA 1.652 59.700 58.000 0.080 0.000 1.275 225 F CB -0.777 38.297 39.000 0.123 0.000 1.008 225 F HN -0.105 nan 8.300 nan 0.000 0.480 226 N N 0.488 119.385 118.700 0.329 0.000 2.106 226 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 226 N C 1.969 177.571 175.510 0.154 0.000 1.029 226 N CA 1.550 54.811 53.050 0.351 0.000 0.848 226 N CB -0.225 38.613 38.487 0.585 0.000 1.007 226 N HN 0.266 nan 8.380 nan 0.000 0.423 227 I N 1.547 122.118 120.570 0.002 0.000 2.151 227 I HA -0.320 3.850 4.170 -0.000 0.000 0.243 227 I C 2.599 178.485 176.117 -0.384 0.000 1.080 227 I CA 1.065 62.277 61.300 -0.147 0.000 1.339 227 I CB -0.480 37.319 38.000 -0.334 0.000 1.039 227 I HN 0.186 nan 8.210 nan 0.000 0.409 228 A N 0.161 122.806 122.820 -0.292 0.000 1.851 228 A HA -0.250 4.070 4.320 -0.000 0.000 0.216 228 A C 2.473 179.931 177.584 -0.209 0.000 1.195 228 A CA 2.389 54.302 52.037 -0.207 0.000 0.622 228 A CB -1.056 17.907 19.000 -0.062 0.000 0.831 228 A HN 0.380 nan 8.150 nan 0.000 0.444 229 S N -1.225 114.283 115.700 -0.320 0.000 2.414 229 S HA -0.264 4.206 4.470 -0.000 0.000 0.238 229 S C 1.807 176.162 174.600 -0.408 0.000 1.055 229 S CA 2.220 60.185 58.200 -0.391 0.000 1.174 229 S CB -0.726 62.237 63.200 -0.395 0.000 1.087 229 S HN 0.626 nan 8.310 nan 0.000 0.428 230 Y N 1.222 121.355 120.300 -0.279 0.000 2.497 230 Y HA 0.040 4.590 4.550 -0.000 0.000 0.292 230 Y C 2.294 177.878 175.900 -0.527 0.000 1.137 230 Y CA 0.485 58.391 58.100 -0.324 0.000 1.285 230 Y CB -0.483 37.836 38.460 -0.234 0.000 0.991 230 Y HN 0.308 nan 8.280 nan 0.000 0.556 231 A N -0.577 121.890 122.820 -0.589 0.000 1.903 231 A HA -0.064 4.256 4.320 -0.000 0.000 0.213 231 A C 2.063 179.699 177.584 0.087 0.000 1.185 231 A CA 1.003 52.748 52.037 -0.487 0.000 0.628 231 A CB -0.849 17.561 19.000 -0.983 0.000 0.830 231 A HN 0.374 nan 8.150 nan 0.000 0.446 232 L N -0.333 121.018 121.223 0.214 0.000 2.017 232 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 232 L C 2.199 179.105 176.870 0.059 0.000 1.073 232 L CA 2.152 57.122 54.840 0.216 0.000 0.745 232 L CB -0.742 41.270 42.059 -0.078 0.000 0.894 232 L HN 0.320 nan 8.230 nan 0.000 0.432 233 L N -0.663 120.544 121.223 -0.027 0.000 2.043 233 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 233 L C 2.304 179.253 176.870 0.132 0.000 1.075 233 L CA 2.572 57.423 54.840 0.018 0.000 0.752 233 L CB -1.275 40.796 42.059 0.019 0.000 0.891 233 L HN 0.405 nan 8.230 nan 0.000 0.432 234 T N -1.418 113.264 114.554 0.214 0.000 2.674 234 T HA -0.227 4.123 4.350 -0.000 0.000 0.265 234 T C 1.705 176.512 174.700 0.179 0.000 1.039 234 T CA 1.930 64.179 62.100 0.248 0.000 1.150 234 T CB -0.608 68.415 68.868 0.259 0.000 0.864 234 T HN 0.370 nan 8.240 nan 0.000 0.427 235 Y N 1.292 121.664 120.300 0.121 0.000 2.102 235 Y HA -0.246 4.304 4.550 -0.000 0.000 0.280 235 Y C 2.616 178.592 175.900 0.127 0.000 1.178 235 Y CA 1.579 59.761 58.100 0.137 0.000 1.146 235 Y CB -0.468 38.092 38.460 0.167 0.000 0.968 235 Y HN 0.171 nan 8.280 nan 0.000 0.504 236 M N -0.648 119.078 119.600 0.211 0.000 2.084 236 M HA -0.283 4.197 4.480 -0.000 0.000 0.259 236 M C 2.123 178.570 176.300 0.245 0.000 1.072 236 M CA 1.945 57.300 55.300 0.092 0.000 1.107 236 M CB -0.671 31.831 32.600 -0.163 0.000 1.299 236 M HN 0.228 nan 8.290 nan 0.000 0.413 237 I N 0.022 120.659 120.570 0.112 0.000 2.454 237 I HA -0.241 3.929 4.170 -0.000 0.000 0.254 237 I C 2.608 178.744 176.117 0.030 0.000 1.156 237 I CA 0.925 62.238 61.300 0.021 0.000 1.433 237 I CB -0.561 37.318 38.000 -0.201 0.000 1.082 237 I HN 0.295 nan 8.210 nan 0.000 0.432 238 A N 0.212 123.073 122.820 0.070 0.000 1.872 238 A HA -0.266 4.053 4.320 -0.000 0.000 0.214 238 A C 2.200 179.848 177.584 0.107 0.000 1.187 238 A CA 1.769 53.836 52.037 0.049 0.000 0.614 238 A CB -0.840 18.163 19.000 0.005 0.000 0.826 238 A HN 0.472 nan 8.150 nan 0.000 0.442 239 H N -0.100 119.032 119.070 0.104 0.000 2.353 239 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 239 H C 1.649 177.048 175.328 0.118 0.000 1.090 239 H CA 1.989 58.124 56.048 0.145 0.000 1.327 239 H CB -0.211 29.715 29.762 0.273 0.000 1.383 239 H HN 0.411 nan 8.280 nan 0.000 0.508 240 I N -0.050 120.599 120.570 0.130 0.000 2.546 240 I HA -0.150 4.020 4.170 -0.000 0.000 0.255 240 I C 1.433 177.522 176.117 -0.047 0.000 1.163 240 I CA 1.581 62.892 61.300 0.018 0.000 1.457 240 I CB -0.111 37.962 38.000 0.121 0.000 1.092 240 I HN 0.465 nan 8.210 nan 0.000 0.434 241 T N -2.537 111.998 114.554 -0.031 0.000 3.134 241 T HA 0.332 4.682 4.350 -0.000 0.000 0.260 241 T C 1.305 175.974 174.700 -0.051 0.000 1.027 241 T CA 0.208 62.279 62.100 -0.048 0.000 0.913 241 T CB 0.428 69.265 68.868 -0.052 0.000 1.046 241 T HN 0.431 nan 8.240 nan 0.000 0.553 242 G N 1.368 110.131 108.800 -0.062 0.000 2.249 242 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.273 242 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.273 242 G C -0.184 174.700 174.900 -0.027 0.000 1.036 242 G CA 0.438 45.507 45.100 -0.053 0.000 0.824 242 G HN 0.639 nan 8.290 nan 0.000 0.504 243 L N -1.289 119.926 121.223 -0.013 0.000 2.286 243 L HA 0.697 5.036 4.340 -0.000 0.000 0.265 243 L C 0.326 177.193 176.870 -0.005 0.000 1.012 243 L CA -1.327 53.507 54.840 -0.011 0.000 0.818 243 L CB 1.381 43.430 42.059 -0.017 0.000 1.337 243 L HN -0.172 nan 8.230 nan 0.000 0.438 244 K N 1.390 121.781 120.400 -0.014 0.000 2.185 244 K HA 0.406 4.725 4.320 -0.000 0.000 0.269 244 K C -2.496 174.067 176.600 -0.061 0.000 0.987 244 K CA -1.905 54.363 56.287 -0.031 0.000 0.865 244 K CB 1.743 34.236 32.500 -0.011 0.000 1.090 244 K HN 0.115 nan 8.250 nan 0.000 0.450 245 P HA -0.021 nan 4.420 nan 0.000 0.264 245 P C 0.219 177.476 177.300 -0.071 0.000 1.193 245 P CA 0.264 63.245 63.100 -0.198 0.000 0.763 245 P CB 0.833 32.191 31.700 -0.569 0.000 0.810 246 G N 2.881 111.687 108.800 0.009 0.000 2.766 246 G HA2 0.124 4.084 3.960 -0.000 0.000 0.206 246 G HA3 0.124 4.084 3.960 -0.000 0.000 0.206 246 G C -0.461 174.485 174.900 0.076 0.000 2.072 246 G CA 0.090 45.222 45.100 0.054 0.000 0.798 246 G HN 0.379 nan 8.290 nan 0.000 0.703 247 D N -0.650 119.816 120.400 0.111 0.000 2.457 247 D HA 0.436 5.076 4.640 -0.000 0.000 0.240 247 D C -1.672 174.750 176.300 0.203 0.000 1.041 247 D CA -0.366 53.708 54.000 0.123 0.000 0.861 247 D CB 2.691 43.525 40.800 0.056 0.000 1.394 247 D HN 0.058 nan 8.370 nan 0.000 0.473 248 F N 3.003 122.996 119.950 0.072 0.000 2.375 248 F HA 0.347 4.874 4.527 -0.000 0.000 0.361 248 F C -1.010 174.860 175.800 0.117 0.000 1.117 248 F CA -0.978 57.082 58.000 0.100 0.000 1.037 248 F CB 0.427 39.497 39.000 0.116 0.000 1.192 248 F HN 0.077 nan 8.300 nan 0.000 0.452 249 I N 5.859 126.129 120.570 -0.500 0.000 2.342 249 I HA 0.129 4.299 4.170 -0.000 0.000 0.291 249 I C -0.429 175.208 176.117 -0.800 0.000 1.010 249 I CA -0.442 60.550 61.300 -0.513 0.000 1.308 249 I CB 0.703 38.514 38.000 -0.315 0.000 1.400 249 I HN 0.594 nan 8.210 nan 0.000 0.488 250 H N 4.468 123.145 119.070 -0.654 0.000 2.673 250 H HA 0.422 4.978 4.556 -0.000 0.000 0.293 250 H C -0.746 174.426 175.328 -0.261 0.000 1.065 250 H CA -0.103 55.667 56.048 -0.463 0.000 1.236 250 H CB 0.774 30.457 29.762 -0.131 0.000 1.389 250 H HN 0.532 nan 8.280 nan 0.000 0.481 251 T N 6.453 120.659 114.554 -0.581 0.000 2.767 251 T HA 0.366 4.716 4.350 -0.000 0.000 0.284 251 T C -0.076 174.189 174.700 -0.725 0.000 0.973 251 T CA -0.581 61.214 62.100 -0.509 0.000 0.996 251 T CB 0.478 69.142 68.868 -0.340 0.000 0.927 251 T HN 0.423 nan 8.240 nan 0.000 0.456 252 L N 1.930 122.818 121.223 -0.558 0.000 2.334 252 L HA 0.657 4.997 4.340 -0.000 0.000 0.272 252 L C 1.298 177.845 176.870 -0.538 0.000 1.020 252 L CA -0.521 54.014 54.840 -0.509 0.000 0.812 252 L CB 1.655 43.577 42.059 -0.228 0.000 1.264 252 L HN 0.811 nan 8.230 nan 0.000 0.439 253 G N -0.355 108.177 108.800 -0.447 0.000 2.600 253 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.225 253 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.225 253 G C -0.291 174.658 174.900 0.082 0.000 1.623 253 G CA 0.086 45.025 45.100 -0.268 0.000 0.903 253 G HN 0.542 nan 8.290 nan 0.000 0.574 254 D N 1.630 122.189 120.400 0.265 0.000 2.468 254 D HA 0.504 5.144 4.640 -0.000 0.000 0.218 254 D C 0.083 176.552 176.300 0.282 0.000 1.155 254 D CA -0.460 53.736 54.000 0.327 0.000 0.924 254 D CB 0.499 41.442 40.800 0.239 0.000 1.029 254 D HN 0.284 nan 8.370 nan 0.000 0.515 255 A N 5.450 128.377 122.820 0.179 0.000 2.376 255 A HA 0.387 4.707 4.320 -0.000 0.000 0.298 255 A C 0.043 177.697 177.584 0.116 0.000 1.271 255 A CA -0.389 51.705 52.037 0.096 0.000 0.926 255 A CB -0.102 18.928 19.000 0.051 0.000 1.141 255 A HN 0.702 nan 8.150 nan 0.000 0.539 256 H N 0.604 119.676 119.070 0.003 0.000 2.855 256 H HA 0.799 5.355 4.556 -0.000 0.000 0.363 256 H C -1.584 173.712 175.328 -0.054 0.000 1.185 256 H CA -1.458 54.573 56.048 -0.029 0.000 1.174 256 H CB 1.481 31.210 29.762 -0.055 0.000 1.857 256 H HN 0.394 nan 8.280 nan 0.000 0.565 257 I N 1.153 121.745 120.570 0.036 0.000 2.686 257 I HA 0.174 4.344 4.170 -0.000 0.000 0.295 257 I C -0.825 175.331 176.117 0.065 0.000 1.114 257 I CA -0.887 60.415 61.300 0.003 0.000 1.038 257 I CB 2.724 40.742 38.000 0.030 0.000 1.238 257 I HN 0.520 nan 8.210 nan 0.000 0.420 258 Y N 5.404 125.708 120.300 0.008 0.000 2.442 258 Y HA 0.091 4.641 4.550 -0.000 0.000 0.330 258 Y C 1.433 177.277 175.900 -0.094 0.000 1.129 258 Y CA -0.530 57.497 58.100 -0.122 0.000 1.365 258 Y CB 0.944 39.120 38.460 -0.473 0.000 1.233 258 Y HN 0.529 nan 8.280 nan 0.000 0.529 259 L N 2.544 123.848 121.223 0.135 0.000 2.129 259 L HA -0.315 4.025 4.340 -0.000 0.000 0.212 259 L C 1.467 178.369 176.870 0.054 0.000 1.087 259 L CA 1.108 55.990 54.840 0.070 0.000 0.757 259 L CB -0.319 41.767 42.059 0.044 0.000 0.896 259 L HN 0.722 nan 8.230 nan 0.000 0.434 260 N N -0.930 117.774 118.700 0.008 0.000 2.494 260 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 260 N C 1.360 177.010 175.510 0.233 0.000 1.076 260 N CA 0.888 53.972 53.050 0.057 0.000 0.908 260 N CB -0.179 38.305 38.487 -0.005 0.000 0.967 260 N HN 0.564 nan 8.380 nan 0.000 0.449 261 H N -0.520 118.607 119.070 0.095 0.000 2.551 261 H HA 0.266 4.822 4.556 -0.000 0.000 0.271 261 H C 1.653 177.020 175.328 0.064 0.000 0.984 261 H CA -0.350 55.753 56.048 0.090 0.000 1.164 261 H CB 0.663 30.511 29.762 0.143 0.000 1.437 261 H HN 0.098 nan 8.280 nan 0.000 0.550 262 I N 1.084 121.756 120.570 0.169 0.000 2.194 262 I HA -0.269 3.901 4.170 -0.000 0.000 0.246 262 I C 2.082 178.241 176.117 0.069 0.000 1.093 262 I CA 1.194 62.553 61.300 0.097 0.000 1.355 262 I CB 0.005 38.044 38.000 0.066 0.000 1.046 262 I HN 0.327 nan 8.210 nan 0.000 0.413 263 E N 0.535 120.775 120.200 0.066 0.000 2.028 263 E HA -0.133 4.217 4.350 -0.000 0.000 0.191 263 E C -0.113 176.506 176.600 0.031 0.000 0.988 263 E CA 1.247 57.670 56.400 0.040 0.000 0.799 263 E CB -1.842 27.878 29.700 0.033 0.000 0.755 263 E HN 0.377 nan 8.360 nan 0.000 0.447 264 P HA -0.144 nan 4.420 nan 0.000 0.215 264 P C 1.760 179.069 177.300 0.014 0.000 1.157 264 P CA 1.045 64.150 63.100 0.008 0.000 0.874 264 P CB -0.111 31.576 31.700 -0.021 0.000 0.790 265 L N -0.706 120.539 121.223 0.037 0.000 2.043 265 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 265 L C 2.399 179.277 176.870 0.013 0.000 1.075 265 L CA 1.784 56.644 54.840 0.033 0.000 0.752 265 L CB -0.658 41.431 42.059 0.049 0.000 0.891 265 L HN -0.051 nan 8.230 nan 0.000 0.432 266 K N -0.527 119.880 120.400 0.012 0.000 2.147 266 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 266 K C 1.969 178.564 176.600 -0.008 0.000 1.049 266 K CA 1.004 57.292 56.287 0.002 0.000 0.936 266 K CB -0.033 32.471 32.500 0.005 0.000 0.722 266 K HN 0.197 nan 8.250 nan 0.000 0.446 267 I N 1.295 121.859 120.570 -0.009 0.000 2.202 267 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 267 I C 2.483 178.576 176.117 -0.040 0.000 1.091 267 I CA 1.447 62.734 61.300 -0.021 0.000 1.368 267 I CB -1.229 36.760 38.000 -0.018 0.000 1.058 267 I HN 0.290 nan 8.210 nan 0.000 0.410 268 Q N 0.721 120.502 119.800 -0.031 0.000 2.135 268 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 268 Q C 2.313 178.284 176.000 -0.048 0.000 0.981 268 Q CA 1.243 57.020 55.803 -0.044 0.000 0.856 268 Q CB -0.047 28.694 28.738 0.005 0.000 0.902 268 Q HN 0.467 nan 8.270 nan 0.000 0.425 269 L N 0.330 121.537 121.223 -0.026 0.000 2.450 269 L HA -0.183 4.157 4.340 -0.000 0.000 0.224 269 L C 1.872 178.720 176.870 -0.038 0.000 1.149 269 L CA 0.879 55.704 54.840 -0.024 0.000 0.816 269 L CB -0.093 41.955 42.059 -0.018 0.000 0.932 269 L HN 0.330 nan 8.230 nan 0.000 0.449 270 Q N -0.878 118.890 119.800 -0.054 0.000 2.384 270 Q HA 0.093 4.433 4.340 -0.000 0.000 0.207 270 Q C 0.363 176.309 176.000 -0.091 0.000 0.904 270 Q CA -0.128 55.641 55.803 -0.056 0.000 0.933 270 Q CB 0.505 29.217 28.738 -0.043 0.000 1.077 270 Q HN 0.403 nan 8.270 nan 0.000 0.522 271 R N 1.289 121.694 120.500 -0.158 0.000 2.594 271 R HA 0.116 4.456 4.340 -0.000 0.000 0.272 271 R C -0.188 176.004 176.300 -0.180 0.000 1.074 271 R CA 0.098 56.022 56.100 -0.293 0.000 1.105 271 R CB 0.528 30.446 30.300 -0.638 0.000 1.008 271 R HN 0.063 nan 8.270 nan 0.000 0.472 272 E N 3.317 123.465 120.200 -0.085 0.000 2.174 272 E HA 0.214 4.564 4.350 -0.000 0.000 0.282 272 E C -2.286 174.320 176.600 0.010 0.000 0.992 272 E CA -2.269 54.117 56.400 -0.023 0.000 0.803 272 E CB 1.066 30.776 29.700 0.016 0.000 1.090 272 E HN 0.209 nan 8.360 nan 0.000 0.396 273 P HA 0.004 nan 4.420 nan 0.000 0.267 273 P C -1.046 176.087 177.300 -0.279 0.000 1.209 273 P CA 0.049 62.910 63.100 -0.398 0.000 0.763 273 P CB 0.452 31.533 31.700 -1.031 0.000 0.816 274 R N 4.543 124.976 120.500 -0.112 0.000 2.490 274 R HA 0.341 4.681 4.340 -0.000 0.000 0.278 274 R C -2.345 174.029 176.300 0.122 0.000 1.069 274 R CA -2.366 53.728 56.100 -0.009 0.000 1.080 274 R CB -0.697 29.575 30.300 -0.047 0.000 1.030 274 R HN 0.321 nan 8.270 nan 0.000 0.491 275 P HA -0.119 nan 4.420 nan 0.000 0.263 275 P C -0.302 177.100 177.300 0.169 0.000 1.168 275 P CA 0.481 63.659 63.100 0.130 0.000 0.759 275 P CB 0.162 31.910 31.700 0.079 0.000 0.782 276 F N 4.517 124.510 119.950 0.073 0.000 2.553 276 F HA 0.127 4.654 4.527 -0.000 0.000 0.356 276 F C -1.306 174.528 175.800 0.057 0.000 1.142 276 F CA -1.522 56.520 58.000 0.071 0.000 1.322 276 F CB -1.039 37.940 39.000 -0.036 0.000 1.126 276 F HN 0.313 nan 8.300 nan 0.000 0.599 277 P HA 0.192 nan 4.420 nan 0.000 0.275 277 P C -1.160 176.162 177.300 0.038 0.000 1.270 277 P CA -0.448 62.719 63.100 0.112 0.000 0.791 277 P CB 0.632 32.333 31.700 0.001 0.000 1.089 278 K N 0.033 120.405 120.400 -0.046 0.000 2.318 278 K HA 0.555 4.875 4.320 -0.000 0.000 0.249 278 K C -1.085 175.384 176.600 -0.217 0.000 0.942 278 K CA -0.930 55.323 56.287 -0.056 0.000 0.808 278 K CB 1.541 34.038 32.500 -0.005 0.000 1.189 278 K HN 0.225 nan 8.250 nan 0.000 0.428 279 L N 2.513 123.566 121.223 -0.284 0.000 2.307 279 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 279 L C -0.979 175.763 176.870 -0.214 0.000 1.023 279 L CA -0.024 54.525 54.840 -0.485 0.000 0.810 279 L CB 0.996 42.453 42.059 -1.003 0.000 1.231 279 L HN 0.508 nan 8.230 nan 0.000 0.423 280 R N 5.789 126.199 120.500 -0.150 0.000 2.575 280 R HA 0.558 4.898 4.340 -0.000 0.000 0.293 280 R C -1.240 175.016 176.300 -0.073 0.000 0.983 280 R CA -0.725 55.338 56.100 -0.063 0.000 0.887 280 R CB 1.938 32.210 30.300 -0.046 0.000 1.184 280 R HN 0.618 nan 8.270 nan 0.000 0.445 281 I N 5.076 125.578 120.570 -0.114 0.000 2.306 281 I HA 0.029 4.199 4.170 -0.000 0.000 0.288 281 I C 1.239 177.254 176.117 -0.170 0.000 1.036 281 I CA -0.466 60.678 61.300 -0.261 0.000 1.221 281 I CB 1.033 38.754 38.000 -0.466 0.000 1.385 281 I HN 0.453 nan 8.210 nan 0.000 0.472 282 L N 5.775 126.916 121.223 -0.137 0.000 1.944 282 L HA -0.133 4.207 4.340 -0.000 0.000 0.218 282 L C 1.502 178.339 176.870 -0.054 0.000 1.075 282 L CA 1.871 56.666 54.840 -0.074 0.000 0.767 282 L CB -1.346 40.678 42.059 -0.059 0.000 0.890 282 L HN 0.647 nan 8.230 nan 0.000 0.434 283 R N 0.438 120.897 120.500 -0.067 0.000 2.549 283 R HA 0.418 4.758 4.340 -0.000 0.000 0.267 283 R C -0.005 176.304 176.300 0.014 0.000 1.045 283 R CA -0.797 55.283 56.100 -0.033 0.000 1.115 283 R CB 0.866 31.135 30.300 -0.051 0.000 1.121 283 R HN -0.025 nan 8.270 nan 0.000 0.543 284 K N 1.119 121.550 120.400 0.051 0.000 2.172 284 K HA 0.307 4.627 4.320 -0.000 0.000 0.276 284 K C -1.033 175.583 176.600 0.026 0.000 1.013 284 K CA -0.594 55.780 56.287 0.146 0.000 0.913 284 K CB 1.254 33.781 32.500 0.045 0.000 1.055 284 K HN 0.446 nan 8.250 nan 0.000 0.461 285 V N 3.554 123.490 119.914 0.037 0.000 2.919 285 V HA 0.271 4.391 4.120 -0.000 0.000 0.316 285 V C 0.257 176.199 176.094 -0.252 0.000 1.077 285 V CA -0.590 61.554 62.300 -0.260 0.000 0.977 285 V CB 1.773 33.124 31.823 -0.787 0.000 1.039 285 V HN 1.003 nan 8.190 nan 0.000 0.441 286 E N 0.611 120.672 120.200 -0.232 0.000 2.421 286 E HA 0.234 4.584 4.350 -0.000 0.000 0.209 286 E C -0.084 176.440 176.600 -0.126 0.000 0.871 286 E CA -0.048 56.255 56.400 -0.162 0.000 1.064 286 E CB 1.001 30.630 29.700 -0.119 0.000 1.075 286 E HN 0.502 nan 8.360 nan 0.000 0.513 287 K N 0.772 121.086 120.400 -0.144 0.000 2.221 287 K HA 0.276 4.596 4.320 -0.000 0.000 0.243 287 K C 0.630 177.194 176.600 -0.060 0.000 0.968 287 K CA -0.417 55.825 56.287 -0.075 0.000 0.846 287 K CB 2.274 34.744 32.500 -0.051 0.000 1.141 287 K HN -0.129 nan 8.250 nan 0.000 0.434 288 I N 1.727 122.338 120.570 0.068 0.000 2.286 288 I HA -0.212 3.958 4.170 -0.000 0.000 0.245 288 I C 0.807 177.072 176.117 0.245 0.000 1.104 288 I CA 1.917 63.359 61.300 0.236 0.000 1.397 288 I CB -0.061 38.055 38.000 0.194 0.000 1.072 288 I HN 0.633 nan 8.210 nan 0.000 0.417 289 D N -0.455 120.023 120.400 0.130 0.000 2.350 289 D HA -0.164 4.476 4.640 -0.000 0.000 0.216 289 D C 1.351 177.705 176.300 0.090 0.000 0.968 289 D CA 0.846 54.919 54.000 0.122 0.000 0.894 289 D CB -0.416 40.433 40.800 0.083 0.000 0.909 289 D HN 0.400 nan 8.370 nan 0.000 0.520 290 D N -1.247 119.159 120.400 0.010 0.000 2.336 290 D HA 0.024 4.664 4.640 -0.000 0.000 0.229 290 D C -0.498 175.747 176.300 -0.092 0.000 1.061 290 D CA -0.071 53.889 54.000 -0.067 0.000 0.875 290 D CB 0.035 40.743 40.800 -0.154 0.000 0.904 290 D HN -0.007 nan 8.370 nan 0.000 0.525 291 F N 1.224 121.215 119.950 0.068 0.000 2.412 291 F HA 0.351 4.878 4.527 -0.000 0.000 0.348 291 F C 0.739 176.598 175.800 0.097 0.000 1.102 291 F CA -0.201 57.849 58.000 0.085 0.000 1.196 291 F CB 0.855 39.981 39.000 0.210 0.000 1.144 291 F HN -0.369 nan 8.300 nan 0.000 0.541 292 K N 1.718 122.297 120.400 0.298 0.000 2.385 292 K HA 0.543 4.863 4.320 -0.000 0.000 0.248 292 K C 0.538 177.273 176.600 0.225 0.000 0.955 292 K CA -0.569 55.832 56.287 0.191 0.000 0.816 292 K CB 1.641 34.195 32.500 0.091 0.000 1.250 292 K HN 0.522 nan 8.250 nan 0.000 0.434 293 A N 1.534 124.439 122.820 0.142 0.000 2.009 293 A HA -0.245 4.075 4.320 -0.000 0.000 0.222 293 A C 1.413 179.087 177.584 0.150 0.000 1.175 293 A CA 2.139 54.243 52.037 0.111 0.000 0.651 293 A CB -0.371 18.635 19.000 0.009 0.000 0.815 293 A HN 0.765 nan 8.150 nan 0.000 0.459 294 E N 0.274 120.534 120.200 0.100 0.000 2.208 294 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 294 E C 1.332 177.954 176.600 0.036 0.000 0.988 294 E CA 0.921 57.360 56.400 0.065 0.000 0.828 294 E CB -0.269 29.449 29.700 0.030 0.000 0.763 294 E HN 0.553 nan 8.360 nan 0.000 0.478 295 D N -0.161 120.232 120.400 -0.012 0.000 2.271 295 D HA -0.117 4.523 4.640 -0.000 0.000 0.207 295 D C 0.036 176.093 176.300 -0.406 0.000 0.983 295 D CA 0.956 54.815 54.000 -0.235 0.000 0.878 295 D CB -0.042 40.564 40.800 -0.324 0.000 0.920 295 D HN 0.140 nan 8.370 nan 0.000 0.479 296 F N -0.536 119.416 119.950 0.003 0.000 2.509 296 F HA 0.475 5.002 4.527 -0.000 0.000 0.334 296 F C 0.475 176.266 175.800 -0.015 0.000 1.060 296 F CA -0.953 57.026 58.000 -0.034 0.000 0.997 296 F CB 1.205 40.179 39.000 -0.043 0.000 1.271 296 F HN -0.391 nan 8.300 nan 0.000 0.488 297 Q N 1.826 121.716 119.800 0.150 0.000 2.507 297 Q HA 0.263 4.603 4.340 -0.000 0.000 0.242 297 Q C -2.207 173.703 176.000 -0.151 0.000 0.911 297 Q CA -0.387 55.433 55.803 0.028 0.000 1.019 297 Q CB 1.673 30.414 28.738 0.004 0.000 1.523 297 Q HN 0.576 nan 8.270 nan 0.000 0.459 298 I N 4.064 124.455 120.570 -0.299 0.000 2.395 298 I HA 0.244 4.414 4.170 -0.000 0.000 0.289 298 I C 0.288 176.252 176.117 -0.256 0.000 1.023 298 I CA 0.185 61.181 61.300 -0.507 0.000 1.350 298 I CB 1.120 38.553 38.000 -0.944 0.000 1.409 298 I HN 0.647 nan 8.210 nan 0.000 0.507 299 E N 3.820 123.905 120.200 -0.191 0.000 2.234 299 E HA 0.631 4.981 4.350 -0.000 0.000 0.266 299 E C 0.285 176.864 176.600 -0.035 0.000 0.877 299 E CA -0.943 55.407 56.400 -0.083 0.000 0.758 299 E CB 1.932 31.597 29.700 -0.058 0.000 1.170 299 E HN 0.764 nan 8.360 nan 0.000 0.415 300 G N 2.032 110.837 108.800 0.008 0.000 2.142 300 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.225 300 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.225 300 G C -0.811 174.155 174.900 0.109 0.000 1.015 300 G CA 0.135 45.259 45.100 0.040 0.000 0.716 300 G HN 0.553 nan 8.290 nan 0.000 0.508 301 Y N 1.362 121.621 120.300 -0.068 0.000 2.600 301 Y HA 0.595 5.145 4.550 -0.000 0.000 0.351 301 Y C 0.287 176.167 175.900 -0.033 0.000 1.042 301 Y CA -2.123 55.944 58.100 -0.056 0.000 1.333 301 Y CB 0.463 38.851 38.460 -0.120 0.000 1.172 301 Y HN 0.143 nan 8.280 nan 0.000 0.517 302 N N 8.323 126.922 118.700 -0.168 0.000 3.112 302 N HA 0.307 5.047 4.740 -0.000 0.000 0.270 302 N C -2.996 172.298 175.510 -0.360 0.000 1.385 302 N CA -2.152 50.743 53.050 -0.258 0.000 0.986 302 N CB 0.563 38.970 38.487 -0.133 0.000 1.261 302 N HN 0.293 nan 8.380 nan 0.000 0.495 303 P HA 0.091 nan 4.420 nan 0.000 0.274 303 P C -0.453 176.704 177.300 -0.239 0.000 1.246 303 P CA -0.087 62.773 63.100 -0.400 0.000 0.795 303 P CB 0.993 32.353 31.700 -0.566 0.000 1.006 304 H N 1.055 120.058 119.070 -0.112 0.000 2.629 304 H HA 0.197 4.753 4.556 -0.000 0.000 0.357 304 H C -1.615 173.679 175.328 -0.056 0.000 1.121 304 H CA -0.772 55.234 56.048 -0.069 0.000 1.406 304 H CB 0.377 30.114 29.762 -0.041 0.000 1.456 304 H HN 0.396 nan 8.280 nan 0.000 0.579 305 P HA 0.197 nan 4.420 nan 0.000 0.279 305 P C -0.144 177.184 177.300 0.046 0.000 1.252 305 P CA -0.313 62.806 63.100 0.032 0.000 0.811 305 P CB 1.953 33.658 31.700 0.008 0.000 1.035 306 T N 0.000 114.569 114.554 0.025 0.000 3.816 306 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 306 T CA 0.000 62.109 62.100 0.016 0.000 1.349 306 T CB 0.000 68.880 68.868 0.020 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658