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 2o8s_1_A DATA FIRST_RESID 20 DATA SEQUENCE PPSPQPVSHK XXXXXXXXXX XXXXXXXXXX XXXXVTSTYT SYRLISQDIG DATA SEQUENCE KSLERVSKQP DVARETEYYR EKIGSVKSID DFXADTRLYN YALKAHGLED DATA SEQUENCE XAYAKAFIRK VLTEGASDKN AFANKLSDNR YAELAKSLDF AGLGAAATAT DATA SEQUENCE EAAKSGVIGN YARQTLEQEA GDDNNGVRLA LYFERKAPTI KSGLDFLADD DATA SEQUENCE ALAQVFRTTF NLXXXXXAAD VDKQAALIEK SINIKDLQDP EKVGKLLERF DATA SEQUENCE TIXWEXQNP 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 20 P HA 0.000 nan 4.420 nan 0.000 0.216 20 P C 0.000 177.306 177.300 0.010 0.000 1.155 20 P CA 0.000 63.106 63.100 0.010 0.000 0.800 20 P CB 0.000 31.708 31.700 0.013 0.000 0.726 21 P HA 0.230 nan 4.420 nan 0.000 0.276 21 P C 0.052 177.353 177.300 0.002 0.000 1.253 21 P CA 0.215 63.313 63.100 -0.002 0.000 0.766 21 P CB 0.994 32.691 31.700 -0.005 0.000 0.845 22 S N 5.532 121.233 115.700 0.002 0.000 3.129 22 S HA -0.027 4.443 4.470 -0.000 0.000 0.371 22 S C -1.411 173.204 174.600 0.024 0.000 1.196 22 S CA -0.506 57.713 58.200 0.031 0.000 0.989 22 S CB -0.821 62.390 63.200 0.018 0.000 0.695 22 S HN 0.528 nan 8.310 nan 0.000 0.499 23 P HA 0.100 nan 4.420 nan 0.000 0.271 23 P C -0.584 176.676 177.300 -0.067 0.000 1.244 23 P CA -0.305 62.793 63.100 -0.003 0.000 0.793 23 P CB 0.511 32.211 31.700 0.001 0.000 0.984 24 Q N 0.857 120.561 119.800 -0.160 0.000 2.391 24 Q HA 0.267 4.607 4.340 -0.000 0.000 0.279 24 Q C -2.832 172.976 176.000 -0.319 0.000 1.028 24 Q CA -1.892 53.649 55.803 -0.436 0.000 0.836 24 Q CB 2.060 30.637 28.738 -0.270 0.000 1.414 24 Q HN 0.285 nan 8.270 nan 0.000 0.397 25 P HA 0.026 nan 4.420 nan 0.000 0.254 25 P C -0.125 177.203 177.300 0.046 0.000 1.186 25 P CA 0.093 63.121 63.100 -0.119 0.000 0.868 25 P CB -0.008 31.543 31.700 -0.249 0.000 0.856 26 V N 2.800 122.771 119.914 0.095 0.000 2.686 26 V HA 0.012 4.132 4.120 -0.000 0.000 0.295 26 V C 1.392 177.595 176.094 0.183 0.000 1.055 26 V CA -0.416 61.948 62.300 0.106 0.000 1.050 26 V CB 0.708 32.567 31.823 0.059 0.000 0.984 26 V HN 0.706 nan 8.190 nan 0.000 0.482 27 S N 2.484 118.276 115.700 0.155 0.000 4.004 27 S HA -0.189 4.281 4.470 -0.000 0.000 0.480 27 S C 0.769 175.516 174.600 0.245 0.000 1.098 27 S CA 1.208 59.518 58.200 0.184 0.000 1.033 27 S CB -0.483 62.781 63.200 0.106 0.000 0.714 27 S HN 1.055 nan 8.310 nan 0.000 0.501 28 H N 3.440 122.636 119.070 0.210 0.000 2.302 28 H HA 0.393 4.949 4.556 -0.000 0.000 0.252 28 H C 0.752 176.121 175.328 0.068 0.000 1.017 28 H CA -0.395 55.707 56.048 0.089 0.000 1.404 28 H CB 0.134 29.841 29.762 -0.092 0.000 1.394 28 H HN 0.482 nan 8.280 nan 0.000 0.560 55 T N 0.198 114.762 114.554 0.016 0.000 7.013 55 T HA -0.294 4.056 4.350 -0.000 0.000 0.288 55 T C 1.327 176.085 174.700 0.097 0.000 2.146 55 T CA 1.736 63.863 62.100 0.045 0.000 3.498 55 T CB -1.367 67.510 68.868 0.016 0.000 1.517 55 T HN 0.569 nan 8.240 nan 0.000 1.113 56 S N 0.108 115.853 115.700 0.074 0.000 2.387 56 S HA -0.157 4.313 4.470 -0.000 0.000 0.230 56 S C 1.999 176.665 174.600 0.109 0.000 1.035 56 S CA 2.216 60.464 58.200 0.081 0.000 1.014 56 S CB -0.431 62.804 63.200 0.059 0.000 0.836 56 S HN 0.795 nan 8.310 nan 0.000 0.466 57 T N 0.754 115.387 114.554 0.131 0.000 2.643 57 T HA -0.123 4.227 4.350 -0.000 0.000 0.264 57 T C 1.543 176.346 174.700 0.172 0.000 1.045 57 T CA 1.445 63.632 62.100 0.145 0.000 1.155 57 T CB -0.597 68.372 68.868 0.169 0.000 0.863 57 T HN 0.502 nan 8.240 nan 0.000 0.420 58 Y N 2.106 122.457 120.300 0.085 0.000 2.228 58 Y HA -0.251 4.298 4.550 -0.000 0.000 0.285 58 Y C 2.428 178.366 175.900 0.063 0.000 1.178 58 Y CA 1.672 59.836 58.100 0.108 0.000 1.202 58 Y CB -0.821 37.671 38.460 0.054 0.000 0.974 58 Y HN 0.172 nan 8.280 nan 0.000 0.527 59 T N -0.554 114.106 114.554 0.178 0.000 2.545 59 T HA -0.244 4.106 4.350 -0.000 0.000 0.261 59 T C 2.036 176.736 174.700 -0.002 0.000 1.097 59 T CA 2.104 64.254 62.100 0.083 0.000 1.189 59 T CB -0.782 68.140 68.868 0.090 0.000 0.863 59 T HN 0.386 nan 8.240 nan 0.000 0.405 60 S N 0.563 116.288 115.700 0.041 0.000 2.378 60 S HA -0.215 4.255 4.470 -0.000 0.000 0.229 60 S C 1.587 176.221 174.600 0.058 0.000 1.052 60 S CA 1.902 60.127 58.200 0.043 0.000 1.084 60 S CB -0.899 62.337 63.200 0.060 0.000 0.950 60 S HN 0.608 nan 8.310 nan 0.000 0.440 61 Y N 2.824 123.065 120.300 -0.098 0.000 1.979 61 Y HA -0.345 4.205 4.550 -0.000 0.000 0.262 61 Y C 2.712 178.510 175.900 -0.170 0.000 1.142 61 Y CA 1.571 59.593 58.100 -0.131 0.000 1.096 61 Y CB -0.231 38.125 38.460 -0.173 0.000 0.958 61 Y HN 0.050 nan 8.280 nan 0.000 0.484 62 R N 0.735 120.889 120.500 -0.578 0.000 2.159 62 R HA -0.266 4.074 4.340 -0.000 0.000 0.252 62 R C 2.252 178.396 176.300 -0.260 0.000 1.144 62 R CA 2.049 57.772 56.100 -0.627 0.000 0.961 62 R CB -1.286 28.673 30.300 -0.568 0.000 0.877 62 R HN 0.559 nan 8.270 nan 0.000 0.444 63 L N 0.052 121.196 121.223 -0.132 0.000 1.971 63 L HA -0.255 4.085 4.340 -0.000 0.000 0.215 63 L C 2.534 179.384 176.870 -0.035 0.000 1.072 63 L CA 1.702 56.507 54.840 -0.059 0.000 0.758 63 L CB -0.629 41.418 42.059 -0.021 0.000 0.889 63 L HN 0.161 nan 8.230 nan 0.000 0.433 64 I N -0.900 119.672 120.570 0.003 0.000 2.110 64 I HA -0.290 3.880 4.170 -0.000 0.000 0.236 64 I C 2.888 179.022 176.117 0.030 0.000 1.068 64 I CA 1.389 62.707 61.300 0.030 0.000 1.333 64 I CB -0.635 37.405 38.000 0.067 0.000 1.054 64 I HN 0.230 nan 8.210 nan 0.000 0.402 65 S N 0.229 115.974 115.700 0.074 0.000 2.399 65 S HA -0.365 4.105 4.470 -0.000 0.000 0.235 65 S C 2.013 176.602 174.600 -0.018 0.000 1.063 65 S CA 2.331 60.572 58.200 0.069 0.000 1.070 65 S CB -0.404 62.809 63.200 0.022 0.000 0.904 65 S HN 0.466 nan 8.310 nan 0.000 0.456 66 Q N 0.458 120.216 119.800 -0.070 0.000 1.856 66 Q HA -0.136 4.204 4.340 -0.000 0.000 0.228 66 Q C 0.602 176.586 176.000 -0.026 0.000 0.987 66 Q CA 1.751 57.519 55.803 -0.058 0.000 0.873 66 Q CB -0.385 28.312 28.738 -0.069 0.000 0.928 66 Q HN 0.441 nan 8.270 nan 0.000 0.425 67 D N 0.672 121.060 120.400 -0.020 0.000 2.885 67 D HA -0.024 4.616 4.640 -0.000 0.000 0.234 67 D C 0.984 177.283 176.300 -0.002 0.000 1.129 67 D CA -0.077 53.918 54.000 -0.009 0.000 0.991 67 D CB -0.117 40.678 40.800 -0.008 0.000 1.137 67 D HN 0.285 nan 8.370 nan 0.000 0.459 68 I N 0.651 121.221 120.570 0.001 0.000 2.264 68 I HA -0.115 4.055 4.170 -0.000 0.000 0.248 68 I C 2.126 178.245 176.117 0.003 0.000 1.111 68 I CA 1.431 62.734 61.300 0.006 0.000 1.382 68 I CB -0.424 37.581 38.000 0.010 0.000 1.060 68 I HN 0.252 nan 8.210 nan 0.000 0.418 69 G N 0.026 108.827 108.800 0.002 0.000 2.459 69 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.217 69 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.217 69 G C 1.813 176.716 174.900 0.005 0.000 1.183 69 G CA 1.026 46.128 45.100 0.003 0.000 0.776 69 G HN 0.450 nan 8.290 nan 0.000 0.552 70 K N 0.248 120.650 120.400 0.004 0.000 2.147 70 K HA -0.046 4.274 4.320 -0.000 0.000 0.205 70 K C 2.695 179.299 176.600 0.006 0.000 1.049 70 K CA 1.370 57.660 56.287 0.005 0.000 0.936 70 K CB -0.126 32.376 32.500 0.004 0.000 0.722 70 K HN 0.322 nan 8.250 nan 0.000 0.446 71 S N 1.397 117.099 115.700 0.004 0.000 2.335 71 S HA -0.098 4.372 4.470 -0.000 0.000 0.216 71 S C 1.856 176.457 174.600 0.002 0.000 1.032 71 S CA 1.186 59.388 58.200 0.003 0.000 1.000 71 S CB -0.347 62.855 63.200 0.004 0.000 0.928 71 S HN 0.252 nan 8.310 nan 0.000 0.434 72 L N 1.513 122.737 121.223 0.002 0.000 2.189 72 L HA -0.146 4.194 4.340 -0.000 0.000 0.214 72 L C 2.784 179.662 176.870 0.013 0.000 1.097 72 L CA 1.191 56.033 54.840 0.003 0.000 0.764 72 L CB -0.391 41.669 42.059 0.002 0.000 0.900 72 L HN 0.351 nan 8.230 nan 0.000 0.436 73 E N 0.335 120.543 120.200 0.014 0.000 2.076 73 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 73 E C 2.270 178.882 176.600 0.020 0.000 0.979 73 E CA 0.731 57.143 56.400 0.019 0.000 0.807 73 E CB 0.121 29.830 29.700 0.015 0.000 0.761 73 E HN 0.384 nan 8.360 nan 0.000 0.454 74 R N 0.415 120.924 120.500 0.015 0.000 2.066 74 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 74 R C 2.361 178.671 176.300 0.016 0.000 1.131 74 R CA 1.406 57.515 56.100 0.014 0.000 0.955 74 R CB -0.184 30.122 30.300 0.010 0.000 0.851 74 R HN 0.016 nan 8.270 nan 0.000 0.432 75 V N 0.792 120.713 119.914 0.011 0.000 2.255 75 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 75 V C 2.199 178.310 176.094 0.028 0.000 1.051 75 V CA 2.231 64.536 62.300 0.007 0.000 1.018 75 V CB -0.566 31.251 31.823 -0.011 0.000 0.641 75 V HN 0.395 nan 8.190 nan 0.000 0.445 76 S N -0.803 114.922 115.700 0.041 0.000 2.462 76 S HA -0.234 4.236 4.470 -0.000 0.000 0.243 76 S C 1.867 176.508 174.600 0.069 0.000 1.003 76 S CA 1.421 59.663 58.200 0.069 0.000 0.970 76 S CB -0.296 62.943 63.200 0.066 0.000 0.762 76 S HN 0.443 nan 8.310 nan 0.000 0.510 77 K N 1.142 121.572 120.400 0.050 0.000 2.379 77 K HA 0.182 4.502 4.320 -0.000 0.000 0.194 77 K C 0.445 177.073 176.600 0.047 0.000 1.031 77 K CA 0.106 56.421 56.287 0.046 0.000 1.037 77 K CB 0.138 32.658 32.500 0.034 0.000 0.824 77 K HN 0.424 nan 8.250 nan 0.000 0.516 78 Q N 1.786 121.613 119.800 0.045 0.000 2.274 78 Q HA -0.012 4.328 4.340 -0.000 0.000 0.280 78 Q C -1.732 174.303 176.000 0.059 0.000 1.047 78 Q CA -1.073 54.755 55.803 0.041 0.000 0.907 78 Q CB 0.444 29.199 28.738 0.029 0.000 1.171 78 Q HN 0.077 nan 8.270 nan 0.000 0.381 79 P HA -0.285 nan 4.420 nan 0.000 0.220 79 P C 0.072 177.418 177.300 0.077 0.000 1.155 79 P CA 1.649 64.783 63.100 0.058 0.000 0.880 79 P CB 0.397 32.123 31.700 0.044 0.000 0.790 80 D N -0.711 119.736 120.400 0.079 0.000 2.103 80 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 80 D C 2.160 178.563 176.300 0.171 0.000 0.978 80 D CA 0.683 54.746 54.000 0.105 0.000 0.829 80 D CB -0.889 39.960 40.800 0.083 0.000 0.981 80 D HN -0.041 nan 8.370 nan 0.000 0.464 81 V N 1.043 121.062 119.914 0.174 0.000 2.407 81 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 81 V C 2.314 178.562 176.094 0.256 0.000 1.055 81 V CA 1.761 64.232 62.300 0.285 0.000 1.049 81 V CB -0.763 31.168 31.823 0.179 0.000 0.662 81 V HN 0.202 nan 8.190 nan 0.000 0.455 82 A N 0.302 123.222 122.820 0.167 0.000 1.828 82 A HA -0.283 4.037 4.320 -0.000 0.000 0.215 82 A C 2.385 180.056 177.584 0.145 0.000 1.203 82 A CA 2.255 54.375 52.037 0.138 0.000 0.614 82 A CB -0.719 18.339 19.000 0.098 0.000 0.844 82 A HN 0.473 nan 8.150 nan 0.000 0.445 83 R N -0.667 119.912 120.500 0.131 0.000 2.112 83 R HA -0.213 4.127 4.340 -0.000 0.000 0.242 83 R C 2.026 178.425 176.300 0.165 0.000 1.137 83 R CA 2.046 58.223 56.100 0.128 0.000 0.944 83 R CB -0.290 30.071 30.300 0.102 0.000 0.857 83 R HN 0.517 nan 8.270 nan 0.000 0.435 84 E N -0.267 120.052 120.200 0.199 0.000 2.047 84 E HA -0.117 4.233 4.350 -0.000 0.000 0.191 84 E C 2.064 178.806 176.600 0.237 0.000 0.987 84 E CA 1.710 58.255 56.400 0.242 0.000 0.799 84 E CB -0.559 29.309 29.700 0.281 0.000 0.752 84 E HN 0.385 nan 8.360 nan 0.000 0.449 85 T N 1.448 116.165 114.554 0.272 0.000 2.803 85 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 85 T C 1.809 176.563 174.700 0.090 0.000 1.052 85 T CA 1.642 63.853 62.100 0.187 0.000 1.136 85 T CB -0.080 68.936 68.868 0.247 0.000 0.864 85 T HN 0.315 nan 8.240 nan 0.000 0.467 86 E N -0.221 120.049 120.200 0.116 0.000 2.031 86 E HA -0.181 4.168 4.350 -0.000 0.000 0.193 86 E C 2.038 178.669 176.600 0.052 0.000 0.994 86 E CA 1.065 57.513 56.400 0.081 0.000 0.800 86 E CB -0.297 29.460 29.700 0.096 0.000 0.752 86 E HN 0.618 nan 8.360 nan 0.000 0.447 87 Y N -0.104 120.195 120.300 -0.002 0.000 2.165 87 Y HA -0.315 4.235 4.550 -0.000 0.000 0.286 87 Y C 2.105 177.967 175.900 -0.064 0.000 1.155 87 Y CA 2.224 60.312 58.100 -0.019 0.000 1.164 87 Y CB -0.482 37.982 38.460 0.008 0.000 0.978 87 Y HN 0.251 nan 8.280 nan 0.000 0.513 88 Y N 0.642 120.815 120.300 -0.211 0.000 2.200 88 Y HA -0.191 4.359 4.550 -0.000 0.000 0.290 88 Y C 2.807 178.520 175.900 -0.312 0.000 1.137 88 Y CA 1.997 59.860 58.100 -0.394 0.000 1.163 88 Y CB -0.410 37.482 38.460 -0.947 0.000 0.988 88 Y HN 0.034 nan 8.280 nan 0.000 0.518 89 R N 0.456 120.878 120.500 -0.130 0.000 2.120 89 R HA -0.155 4.184 4.340 -0.000 0.000 0.234 89 R C 1.628 177.809 176.300 -0.199 0.000 1.123 89 R CA 1.973 57.996 56.100 -0.128 0.000 0.975 89 R CB -0.106 30.178 30.300 -0.027 0.000 0.866 89 R HN 0.518 nan 8.270 nan 0.000 0.446 90 E N -0.926 119.136 120.200 -0.230 0.000 2.400 90 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 90 E C 1.328 177.745 176.600 -0.305 0.000 1.012 90 E CA 0.518 56.780 56.400 -0.230 0.000 0.875 90 E CB 0.424 30.009 29.700 -0.193 0.000 0.859 90 E HN 0.071 nan 8.360 nan 0.000 0.498 91 K N 0.377 120.508 120.400 -0.448 0.000 2.350 91 K HA 0.154 4.474 4.320 -0.000 0.000 0.196 91 K C 1.744 178.145 176.600 -0.331 0.000 1.084 91 K CA -0.144 55.886 56.287 -0.428 0.000 0.967 91 K CB 0.088 32.182 32.500 -0.677 0.000 0.950 91 K HN -0.024 nan 8.250 nan 0.000 0.512 92 I N 1.347 121.640 120.570 -0.461 0.000 2.151 92 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 92 I C 1.626 177.617 176.117 -0.210 0.000 1.080 92 I CA 1.905 62.947 61.300 -0.429 0.000 1.339 92 I CB -0.979 36.498 38.000 -0.872 0.000 1.039 92 I HN 0.286 nan 8.210 nan 0.000 0.409 93 G N -0.728 107.955 108.800 -0.195 0.000 2.527 93 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 93 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 93 G C 1.584 176.444 174.900 -0.067 0.000 1.117 93 G CA 0.851 45.885 45.100 -0.111 0.000 0.759 93 G HN 0.488 nan 8.290 nan 0.000 0.556 94 S N -0.720 114.935 115.700 -0.076 0.000 2.528 94 S HA 0.150 4.620 4.470 -0.000 0.000 0.219 94 S C 0.814 175.414 174.600 -0.001 0.000 0.985 94 S CA -0.306 57.868 58.200 -0.043 0.000 0.914 94 S CB 0.500 63.662 63.200 -0.064 0.000 0.776 94 S HN 0.084 nan 8.310 nan 0.000 0.526 95 V N 3.574 123.509 119.914 0.034 0.000 2.427 95 V HA 0.182 4.302 4.120 -0.000 0.000 0.268 95 V C 0.765 176.953 176.094 0.156 0.000 1.046 95 V CA 0.138 62.504 62.300 0.109 0.000 0.970 95 V CB 0.940 32.897 31.823 0.224 0.000 1.001 95 V HN 0.196 nan 8.190 nan 0.000 0.476 96 K N 2.598 123.050 120.400 0.086 0.000 2.355 96 K HA 0.239 4.559 4.320 -0.000 0.000 0.198 96 K C 0.533 177.157 176.600 0.038 0.000 1.039 96 K CA 0.208 56.552 56.287 0.095 0.000 1.075 96 K CB 0.840 33.364 32.500 0.041 0.000 0.870 96 K HN 0.756 nan 8.250 nan 0.000 0.540 97 S N -1.284 114.319 115.700 -0.163 0.000 2.638 97 S HA 0.453 4.923 4.470 -0.000 0.000 0.274 97 S C 0.931 175.020 174.600 -0.853 0.000 1.157 97 S CA -0.835 57.128 58.200 -0.394 0.000 0.826 97 S CB 0.842 63.934 63.200 -0.182 0.000 1.139 97 S HN -0.069 nan 8.310 nan 0.000 0.474 98 I N 0.996 121.073 120.570 -0.821 0.000 2.286 98 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 98 I C 1.714 177.709 176.117 -0.204 0.000 1.115 98 I CA 1.340 62.274 61.300 -0.610 0.000 1.392 98 I CB -0.401 37.456 38.000 -0.238 0.000 1.065 98 I HN 0.669 nan 8.210 nan 0.000 0.418 99 D N 0.986 121.283 120.400 -0.172 0.000 2.084 99 D HA -0.194 4.445 4.640 -0.000 0.000 0.194 99 D C 1.769 178.025 176.300 -0.073 0.000 0.990 99 D CA 1.372 55.317 54.000 -0.091 0.000 0.826 99 D CB -0.410 40.342 40.800 -0.079 0.000 0.971 99 D HN 0.264 nan 8.370 nan 0.000 0.453 100 D N -0.093 120.255 120.400 -0.085 0.000 2.133 100 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 100 D C 1.034 177.347 176.300 0.021 0.000 0.997 100 D CA 0.332 54.311 54.000 -0.035 0.000 0.840 100 D CB -0.335 40.446 40.800 -0.031 0.000 0.947 100 D HN 0.126 nan 8.370 nan 0.000 0.452 104 D N 0.520 120.839 120.400 -0.134 0.000 2.461 104 D HA 0.429 5.069 4.640 -0.000 0.000 0.240 104 D C 0.876 177.123 176.300 -0.088 0.000 1.094 104 D CA 0.395 54.358 54.000 -0.062 0.000 0.868 104 D CB 1.451 42.266 40.800 0.025 0.000 1.062 104 D HN 0.037 nan 8.370 nan 0.000 0.530 105 T N 2.981 117.489 114.554 -0.077 0.000 2.708 105 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 105 T C 1.863 176.607 174.700 0.074 0.000 1.037 105 T CA 0.980 63.055 62.100 -0.041 0.000 1.146 105 T CB 0.105 68.942 68.868 -0.052 0.000 0.865 105 T HN 0.401 nan 8.240 nan 0.000 0.435 106 R N 0.013 120.535 120.500 0.036 0.000 2.094 106 R HA -0.114 4.226 4.340 -0.000 0.000 0.239 106 R C 2.228 178.663 176.300 0.224 0.000 1.137 106 R CA 1.411 57.542 56.100 0.052 0.000 0.943 106 R CB -0.441 29.740 30.300 -0.198 0.000 0.850 106 R HN 0.231 nan 8.270 nan 0.000 0.433 107 L N -0.589 120.809 121.223 0.292 0.000 2.093 107 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 107 L C 2.037 179.144 176.870 0.395 0.000 1.085 107 L CA 1.496 56.591 54.840 0.426 0.000 0.755 107 L CB -0.914 41.364 42.059 0.364 0.000 0.904 107 L HN 0.235 nan 8.230 nan 0.000 0.435 108 Y N 0.576 120.839 120.300 -0.061 0.000 2.145 108 Y HA -0.263 4.287 4.550 -0.000 0.000 0.286 108 Y C 2.388 178.359 175.900 0.119 0.000 1.145 108 Y CA 1.818 59.799 58.100 -0.198 0.000 1.148 108 Y CB -0.166 38.053 38.460 -0.402 0.000 0.981 108 Y HN 0.259 nan 8.280 nan 0.000 0.507 109 N N -0.606 118.253 118.700 0.264 0.000 2.223 109 N HA -0.224 4.516 4.740 -0.000 0.000 0.185 109 N C 1.631 177.234 175.510 0.154 0.000 1.016 109 N CA 1.533 54.692 53.050 0.182 0.000 0.863 109 N CB -0.872 37.733 38.487 0.196 0.000 0.983 109 N HN 0.519 nan 8.380 nan 0.000 0.429 110 Y N 1.510 121.842 120.300 0.052 0.000 2.163 110 Y HA -0.069 4.481 4.550 -0.000 0.000 0.288 110 Y C 2.336 178.195 175.900 -0.068 0.000 1.136 110 Y CA 1.586 59.622 58.100 -0.108 0.000 1.147 110 Y CB -0.496 37.816 38.460 -0.246 0.000 0.987 110 Y HN 0.068 nan 8.280 nan 0.000 0.509 111 A N -0.392 122.616 122.820 0.314 0.000 1.940 111 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 111 A C 2.004 179.703 177.584 0.193 0.000 1.176 111 A CA 1.995 54.201 52.037 0.281 0.000 0.631 111 A CB -0.974 18.259 19.000 0.388 0.000 0.814 111 A HN 0.464 nan 8.150 nan 0.000 0.446 112 L N -0.547 120.712 121.223 0.060 0.000 2.095 112 L HA -0.006 4.334 4.340 -0.000 0.000 0.204 112 L C 2.346 179.254 176.870 0.064 0.000 1.080 112 L CA 2.107 56.951 54.840 0.007 0.000 0.759 112 L CB -0.631 41.357 42.059 -0.119 0.000 0.914 112 L HN 0.433 nan 8.230 nan 0.000 0.439 113 K N -0.097 120.340 120.400 0.062 0.000 2.113 113 K HA -0.202 4.118 4.320 -0.000 0.000 0.208 113 K C 2.010 178.625 176.600 0.026 0.000 1.047 113 K CA 1.442 57.757 56.287 0.046 0.000 0.928 113 K CB -0.090 32.471 32.500 0.101 0.000 0.716 113 K HN 0.293 nan 8.250 nan 0.000 0.446 114 A N -0.057 122.816 122.820 0.088 0.000 2.014 114 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 114 A C 1.047 178.583 177.584 -0.080 0.000 1.163 114 A CA 1.315 53.364 52.037 0.019 0.000 0.652 114 A CB -0.481 18.547 19.000 0.046 0.000 0.808 114 A HN 0.421 nan 8.150 nan 0.000 0.449 115 H N -1.535 117.512 119.070 -0.038 0.000 2.517 115 H HA 0.366 4.922 4.556 -0.000 0.000 0.282 115 H C 1.589 176.878 175.328 -0.066 0.000 1.023 115 H CA 0.275 56.290 56.048 -0.055 0.000 1.169 115 H CB 0.145 29.862 29.762 -0.074 0.000 1.454 115 H HN 0.530 nan 8.280 nan 0.000 0.556 116 G N 0.701 109.515 108.800 0.023 0.000 2.220 116 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.269 116 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.269 116 G C 0.780 175.662 174.900 -0.030 0.000 0.977 116 G CA 0.508 45.598 45.100 -0.017 0.000 0.634 116 G HN 0.443 nan 8.290 nan 0.000 0.539 117 L N 0.956 122.163 121.223 -0.026 0.000 2.855 117 L HA 0.258 4.598 4.340 -0.000 0.000 0.245 117 L C 1.928 178.795 176.870 -0.006 0.000 1.276 117 L CA 0.645 55.458 54.840 -0.046 0.000 1.118 117 L CB -0.070 41.929 42.059 -0.099 0.000 1.444 117 L HN 0.502 nan 8.230 nan 0.000 0.440 118 E N 0.279 120.483 120.200 0.006 0.000 2.204 118 E HA -0.127 4.222 4.350 -0.000 0.000 0.194 118 E C 0.286 176.922 176.600 0.059 0.000 0.989 118 E CA 0.674 57.090 56.400 0.027 0.000 0.824 118 E CB 0.431 30.141 29.700 0.017 0.000 0.756 118 E HN 0.478 nan 8.360 nan 0.000 0.477 122 Y N 0.329 120.742 120.300 0.189 0.000 2.483 122 Y HA 0.419 4.969 4.550 -0.000 0.000 0.291 122 Y C 1.308 177.304 175.900 0.160 0.000 1.143 122 Y CA 0.635 58.814 58.100 0.131 0.000 1.289 122 Y CB -0.760 37.733 38.460 0.055 0.000 0.983 122 Y HN 0.398 nan 8.280 nan 0.000 0.556 123 A N 1.442 124.057 122.820 -0.342 0.000 3.117 123 A HA 0.190 4.510 4.320 -0.000 0.000 0.255 123 A C 1.550 179.245 177.584 0.185 0.000 1.583 123 A CA -0.427 51.570 52.037 -0.068 0.000 1.234 123 A CB -0.711 18.149 19.000 -0.233 0.000 1.076 123 A HN 0.513 nan 8.150 nan 0.000 0.653 124 K N 0.418 120.928 120.400 0.184 0.000 2.089 124 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 124 K C 2.177 178.874 176.600 0.161 0.000 1.048 124 K CA 1.657 58.040 56.287 0.160 0.000 0.926 124 K CB -0.161 32.329 32.500 -0.017 0.000 0.714 124 K HN 0.619 nan 8.250 nan 0.000 0.448 125 A N 0.524 123.429 122.820 0.141 0.000 2.019 125 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 125 A C 1.922 179.590 177.584 0.140 0.000 1.164 125 A CA 1.031 53.135 52.037 0.112 0.000 0.644 125 A CB -0.494 18.563 19.000 0.095 0.000 0.805 125 A HN 0.316 nan 8.150 nan 0.000 0.449 126 F N 0.621 120.599 119.950 0.046 0.000 2.098 126 F HA -0.061 4.466 4.527 -0.000 0.000 0.294 126 F C 2.000 177.860 175.800 0.100 0.000 1.107 126 F CA 1.062 59.088 58.000 0.044 0.000 1.234 126 F CB -0.083 38.930 39.000 0.023 0.000 1.002 126 F HN 0.107 nan 8.300 nan 0.000 0.472 127 I N 0.628 121.342 120.570 0.240 0.000 2.264 127 I HA -0.298 3.872 4.170 -0.000 0.000 0.248 127 I C 2.534 178.743 176.117 0.153 0.000 1.111 127 I CA 1.454 62.887 61.300 0.222 0.000 1.382 127 I CB -1.375 36.857 38.000 0.387 0.000 1.060 127 I HN 0.228 nan 8.210 nan 0.000 0.418 128 R N 1.386 121.972 120.500 0.144 0.000 2.081 128 R HA -0.232 4.108 4.340 -0.000 0.000 0.235 128 R C 2.306 178.599 176.300 -0.012 0.000 1.131 128 R CA 1.853 58.011 56.100 0.096 0.000 0.960 128 R CB -0.095 30.244 30.300 0.067 0.000 0.856 128 R HN 0.117 nan 8.270 nan 0.000 0.436 129 K N 0.112 120.433 120.400 -0.132 0.000 2.057 129 K HA -0.082 4.238 4.320 -0.000 0.000 0.207 129 K C 1.855 178.352 176.600 -0.171 0.000 1.049 129 K CA 1.482 57.602 56.287 -0.279 0.000 0.931 129 K CB -0.329 31.800 32.500 -0.618 0.000 0.714 129 K HN 0.056 nan 8.250 nan 0.000 0.440 130 V N 1.049 120.904 119.914 -0.099 0.000 2.332 130 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 130 V C 2.216 178.346 176.094 0.060 0.000 1.055 130 V CA 1.913 64.251 62.300 0.063 0.000 1.038 130 V CB -0.343 31.464 31.823 -0.026 0.000 0.651 130 V HN 0.336 nan 8.190 nan 0.000 0.450 131 L N -1.030 120.226 121.223 0.054 0.000 2.072 131 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 131 L C 2.575 179.494 176.870 0.082 0.000 1.079 131 L CA 1.717 56.609 54.840 0.087 0.000 0.752 131 L CB -0.922 41.230 42.059 0.154 0.000 0.906 131 L HN 0.310 nan 8.230 nan 0.000 0.436 132 T N -0.553 114.027 114.554 0.042 0.000 2.788 132 T HA -0.186 4.163 4.350 -0.000 0.000 0.268 132 T C 1.589 176.301 174.700 0.021 0.000 1.044 132 T CA 1.322 63.434 62.100 0.021 0.000 1.139 132 T CB -0.112 68.740 68.868 -0.026 0.000 0.867 132 T HN 0.388 nan 8.240 nan 0.000 0.454 133 E N 0.043 120.258 120.200 0.025 0.000 2.474 133 E HA 0.334 4.684 4.350 -0.000 0.000 0.194 133 E C 1.223 177.850 176.600 0.045 0.000 1.041 133 E CA 0.007 56.430 56.400 0.040 0.000 0.874 133 E CB 0.237 29.979 29.700 0.070 0.000 0.914 133 E HN 0.491 nan 8.360 nan 0.000 0.498 134 G N 1.138 109.964 108.800 0.044 0.000 2.752 134 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.234 134 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.234 134 G C 0.226 175.139 174.900 0.022 0.000 1.367 134 G CA -0.273 44.842 45.100 0.026 0.000 0.879 134 G HN 0.369 nan 8.290 nan 0.000 0.563 135 A N -1.432 121.390 122.820 0.004 0.000 2.630 135 A HA 0.700 5.020 4.320 -0.000 0.000 0.287 135 A C 1.718 179.299 177.584 -0.005 0.000 1.040 135 A CA 1.362 53.400 52.037 0.002 0.000 0.971 135 A CB 0.163 19.162 19.000 -0.002 0.000 1.241 135 A HN 1.293 nan 8.150 nan 0.000 0.558 136 S N 0.163 115.859 115.700 -0.005 0.000 2.356 136 S HA -0.018 4.452 4.470 -0.000 0.000 0.219 136 S C 0.796 175.394 174.600 -0.004 0.000 1.036 136 S CA 0.257 58.452 58.200 -0.008 0.000 0.965 136 S CB -0.150 63.044 63.200 -0.010 0.000 0.864 136 S HN 0.686 nan 8.310 nan 0.000 0.471 137 D N 1.227 121.629 120.400 0.002 0.000 2.425 137 D HA 0.082 4.722 4.640 -0.000 0.000 0.247 137 D C 0.539 176.841 176.300 0.005 0.000 1.147 137 D CA 0.134 54.137 54.000 0.005 0.000 0.879 137 D CB 0.936 41.743 40.800 0.011 0.000 1.179 137 D HN -0.144 nan 8.370 nan 0.000 0.456 138 K N 2.296 122.698 120.400 0.002 0.000 2.281 138 K HA -0.139 4.180 4.320 -0.000 0.000 0.203 138 K C 1.042 177.644 176.600 0.003 0.000 1.046 138 K CA 1.186 57.473 56.287 -0.000 0.000 0.938 138 K CB -0.023 32.476 32.500 -0.001 0.000 0.737 138 K HN 0.441 nan 8.250 nan 0.000 0.458 139 N N -0.243 118.463 118.700 0.011 0.000 2.336 139 N HA 0.125 4.865 4.740 -0.000 0.000 0.189 139 N C -0.430 175.101 175.510 0.035 0.000 1.113 139 N CA 0.189 53.250 53.050 0.019 0.000 0.858 139 N CB 0.503 39.003 38.487 0.021 0.000 0.970 139 N HN 0.061 nan 8.380 nan 0.000 0.471 140 A N 0.345 123.185 122.820 0.033 0.000 2.540 140 A HA 0.015 4.335 4.320 -0.000 0.000 0.239 140 A C 1.009 178.641 177.584 0.081 0.000 1.061 140 A CA -0.349 51.725 52.037 0.061 0.000 0.758 140 A CB -0.247 18.779 19.000 0.043 0.000 0.991 140 A HN 0.351 nan 8.150 nan 0.000 0.502 141 F N 3.002 122.928 119.950 -0.040 0.000 2.085 141 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 141 F C 2.237 177.997 175.800 -0.066 0.000 1.096 141 F CA 2.734 60.698 58.000 -0.059 0.000 1.227 141 F CB -0.470 38.472 39.000 -0.097 0.000 0.983 141 F HN 0.573 nan 8.300 nan 0.000 0.482 142 A N -0.228 122.517 122.820 -0.125 0.000 2.019 142 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 142 A C 1.893 179.391 177.584 -0.144 0.000 1.164 142 A CA 1.831 53.743 52.037 -0.209 0.000 0.644 142 A CB -1.127 17.866 19.000 -0.011 0.000 0.805 142 A HN 0.677 nan 8.150 nan 0.000 0.449 143 N N -0.483 118.163 118.700 -0.090 0.000 2.467 143 N HA -0.048 4.691 4.740 -0.000 0.000 0.184 143 N C 1.113 176.578 175.510 -0.076 0.000 1.106 143 N CA 0.865 53.881 53.050 -0.057 0.000 0.892 143 N CB 0.035 38.506 38.487 -0.026 0.000 0.969 143 N HN 0.697 nan 8.380 nan 0.000 0.454 144 K N 0.055 120.373 120.400 -0.135 0.000 2.358 144 K HA 0.192 4.512 4.320 -0.000 0.000 0.197 144 K C 0.238 176.746 176.600 -0.153 0.000 1.025 144 K CA -0.057 56.160 56.287 -0.117 0.000 1.104 144 K CB 0.508 32.952 32.500 -0.092 0.000 0.855 144 K HN 0.023 nan 8.250 nan 0.000 0.531 145 L N 0.717 121.824 121.223 -0.194 0.000 2.490 145 L HA 0.149 4.488 4.340 -0.000 0.000 0.245 145 L C 1.025 177.874 176.870 -0.035 0.000 1.185 145 L CA -0.361 54.393 54.840 -0.143 0.000 0.813 145 L CB 1.274 43.249 42.059 -0.140 0.000 1.233 145 L HN 0.095 nan 8.230 nan 0.000 0.489 146 S N -1.824 113.886 115.700 0.015 0.000 2.545 146 S HA -0.021 4.449 4.470 -0.000 0.000 0.232 146 S C 0.224 174.860 174.600 0.060 0.000 1.070 146 S CA -0.072 58.145 58.200 0.028 0.000 0.923 146 S CB 0.142 63.356 63.200 0.024 0.000 0.806 146 S HN 0.647 nan 8.310 nan 0.000 0.506 147 D N 2.804 123.280 120.400 0.126 0.000 2.383 147 D HA 0.058 4.698 4.640 -0.000 0.000 0.245 147 D C 0.671 177.054 176.300 0.138 0.000 1.263 147 D CA -0.118 53.965 54.000 0.138 0.000 0.936 147 D CB 0.160 41.096 40.800 0.226 0.000 1.053 147 D HN 0.247 nan 8.370 nan 0.000 0.507 148 N N 3.466 122.195 118.700 0.048 0.000 2.635 148 N HA -0.153 4.587 4.740 -0.000 0.000 0.191 148 N C 1.084 176.588 175.510 -0.010 0.000 1.155 148 N CA 0.715 53.779 53.050 0.023 0.000 0.927 148 N CB 0.057 38.536 38.487 -0.014 0.000 0.976 148 N HN 0.267 nan 8.380 nan 0.000 0.448 149 R N -1.250 119.202 120.500 -0.080 0.000 2.316 149 R HA -0.037 4.303 4.340 -0.000 0.000 0.202 149 R C 0.710 176.858 176.300 -0.254 0.000 1.029 149 R CA 0.673 56.676 56.100 -0.160 0.000 1.018 149 R CB -0.127 30.039 30.300 -0.222 0.000 0.888 149 R HN 0.424 nan 8.270 nan 0.000 0.471 150 Y N -0.290 120.030 120.300 0.033 0.000 2.269 150 Y HA 0.044 4.594 4.550 -0.000 0.000 0.294 150 Y C 2.449 178.336 175.900 -0.023 0.000 1.120 150 Y CA 0.808 58.913 58.100 0.009 0.000 1.159 150 Y CB -0.375 38.087 38.460 0.005 0.000 1.024 150 Y HN 0.025 nan 8.280 nan 0.000 0.532 151 A N 0.141 123.025 122.820 0.106 0.000 1.940 151 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 151 A C 1.999 179.596 177.584 0.021 0.000 1.176 151 A CA 2.002 54.065 52.037 0.043 0.000 0.631 151 A CB -0.672 18.340 19.000 0.020 0.000 0.814 151 A HN 0.411 nan 8.150 nan 0.000 0.446 152 E N -0.557 119.661 120.200 0.030 0.000 2.021 152 E HA -0.221 4.129 4.350 -0.000 0.000 0.200 152 E C 1.870 178.530 176.600 0.102 0.000 1.015 152 E CA 1.536 57.985 56.400 0.083 0.000 0.824 152 E CB -0.410 29.376 29.700 0.143 0.000 0.762 152 E HN 0.468 nan 8.360 nan 0.000 0.454 153 L N 0.263 121.466 121.223 -0.034 0.000 2.013 153 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 153 L C 2.120 178.857 176.870 -0.221 0.000 1.073 153 L CA 2.402 56.971 54.840 -0.452 0.000 0.753 153 L CB -0.789 41.000 42.059 -0.449 0.000 0.890 153 L HN 0.212 nan 8.230 nan 0.000 0.432 154 A N -1.397 121.364 122.820 -0.098 0.000 2.019 154 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 154 A C 2.291 179.825 177.584 -0.084 0.000 1.164 154 A CA 1.928 53.922 52.037 -0.072 0.000 0.644 154 A CB -0.459 18.534 19.000 -0.011 0.000 0.805 154 A HN 0.455 nan 8.150 nan 0.000 0.449 155 K N -0.156 120.212 120.400 -0.054 0.000 2.116 155 K HA 0.024 4.344 4.320 -0.000 0.000 0.203 155 K C 2.221 178.782 176.600 -0.065 0.000 1.052 155 K CA 1.358 57.616 56.287 -0.048 0.000 0.952 155 K CB -0.048 32.440 32.500 -0.021 0.000 0.729 155 K HN 0.425 nan 8.250 nan 0.000 0.446 156 S N 0.374 116.053 115.700 -0.035 0.000 2.406 156 S HA 0.032 4.502 4.470 -0.000 0.000 0.228 156 S C 0.554 175.054 174.600 -0.167 0.000 1.020 156 S CA 0.732 58.915 58.200 -0.027 0.000 0.965 156 S CB 0.076 63.365 63.200 0.147 0.000 0.798 156 S HN 0.135 nan 8.310 nan 0.000 0.488 157 L N 2.018 123.071 121.223 -0.284 0.000 2.637 157 L HA 0.370 4.710 4.340 -0.000 0.000 0.241 157 L C -0.696 175.816 176.870 -0.597 0.000 1.398 157 L CA -0.322 54.177 54.840 -0.568 0.000 0.895 157 L CB 0.696 42.375 42.059 -0.635 0.000 1.183 157 L HN -0.092 nan 8.230 nan 0.000 0.497 158 D N 0.422 120.556 120.400 -0.443 0.000 2.801 158 D HA 0.084 4.724 4.640 -0.000 0.000 0.232 158 D C 1.076 177.235 176.300 -0.234 0.000 1.128 158 D CA 0.034 53.876 54.000 -0.264 0.000 1.003 158 D CB 0.154 40.861 40.800 -0.155 0.000 1.110 158 D HN 0.197 nan 8.370 nan 0.000 0.477 159 F N 0.736 120.643 119.950 -0.072 0.000 2.293 159 F HA -0.026 4.500 4.527 -0.000 0.000 0.300 159 F C 2.452 178.232 175.800 -0.033 0.000 1.086 159 F CA 0.720 58.689 58.000 -0.051 0.000 1.375 159 F CB -0.506 38.465 39.000 -0.048 0.000 1.045 159 F HN 0.317 nan 8.300 nan 0.000 0.516 160 A N 0.067 122.969 122.820 0.137 0.000 1.898 160 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 160 A C 2.523 180.129 177.584 0.037 0.000 1.181 160 A CA 1.812 53.895 52.037 0.077 0.000 0.620 160 A CB -1.357 17.676 19.000 0.054 0.000 0.819 160 A HN 0.388 nan 8.150 nan 0.000 0.442 161 G N -1.338 107.467 108.800 0.008 0.000 2.656 161 G HA2 0.249 4.209 3.960 -0.000 0.000 0.211 161 G HA3 0.249 4.209 3.960 -0.000 0.000 0.211 161 G C 1.318 176.212 174.900 -0.009 0.000 1.137 161 G CA 0.528 45.625 45.100 -0.005 0.000 0.802 161 G HN 0.374 nan 8.290 nan 0.000 0.527 162 L N -0.294 120.918 121.223 -0.019 0.000 2.609 162 L HA 0.340 4.680 4.340 -0.000 0.000 0.230 162 L C 1.789 178.670 176.870 0.017 0.000 1.087 162 L CA 0.314 55.142 54.840 -0.020 0.000 0.874 162 L CB -0.126 41.895 42.059 -0.064 0.000 1.114 162 L HN 0.362 nan 8.230 nan 0.000 0.488 163 G N 1.192 110.031 108.800 0.066 0.000 2.527 163 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.268 163 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.268 163 G C 0.772 175.763 174.900 0.153 0.000 1.175 163 G CA 0.250 45.415 45.100 0.109 0.000 0.962 163 G HN 0.302 nan 8.290 nan 0.000 0.560 164 A N 0.016 122.900 122.820 0.106 0.000 2.248 164 A HA 0.510 4.830 4.320 -0.000 0.000 0.210 164 A C 2.529 180.153 177.584 0.067 0.000 1.174 164 A CA 2.285 54.385 52.037 0.105 0.000 0.750 164 A CB -0.649 18.386 19.000 0.058 0.000 0.780 164 A HN 2.193 nan 8.150 nan 0.000 0.478 165 A N -0.751 122.091 122.820 0.036 0.000 2.147 165 A HA 0.467 4.787 4.320 -0.000 0.000 0.211 165 A C 2.239 179.797 177.584 -0.043 0.000 1.160 165 A CA 1.054 53.089 52.037 -0.004 0.000 0.781 165 A CB -0.551 18.442 19.000 -0.011 0.000 0.842 165 A HN 0.881 nan 8.150 nan 0.000 0.475 166 A N -0.714 122.063 122.820 -0.071 0.000 1.986 166 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 166 A C 2.239 179.676 177.584 -0.246 0.000 1.171 166 A CA 2.334 54.236 52.037 -0.224 0.000 0.640 166 A CB -1.093 17.623 19.000 -0.472 0.000 0.811 166 A HN 0.416 nan 8.150 nan 0.000 0.451 167 T N -1.232 113.239 114.554 -0.138 0.000 3.118 167 T HA 0.298 4.647 4.350 -0.000 0.000 0.260 167 T C 0.976 175.627 174.700 -0.081 0.000 1.139 167 T CA 0.989 63.031 62.100 -0.098 0.000 1.085 167 T CB -0.436 68.440 68.868 0.014 0.000 0.934 167 T HN 0.487 nan 8.240 nan 0.000 0.518 168 A N 1.614 124.393 122.820 -0.068 0.000 3.012 168 A HA 0.520 4.840 4.320 -0.000 0.000 0.295 168 A C 0.780 178.332 177.584 -0.053 0.000 1.338 168 A CA -0.373 51.632 52.037 -0.054 0.000 0.981 168 A CB -0.464 18.513 19.000 -0.038 0.000 1.091 168 A HN 0.551 nan 8.150 nan 0.000 0.602 169 T N -4.736 109.781 114.554 -0.061 0.000 2.888 169 T HA 0.491 4.841 4.350 -0.000 0.000 0.288 169 T C 0.426 175.105 174.700 -0.036 0.000 1.063 169 T CA -0.495 61.574 62.100 -0.051 0.000 1.010 169 T CB 1.212 70.041 68.868 -0.065 0.000 1.214 169 T HN -0.028 nan 8.240 nan 0.000 0.533 170 E N 0.416 120.601 120.200 -0.026 0.000 2.072 170 E HA 0.045 4.395 4.350 -0.000 0.000 0.190 170 E C 2.431 179.031 176.600 0.001 0.000 0.982 170 E CA 1.514 57.908 56.400 -0.010 0.000 0.803 170 E CB -0.973 28.720 29.700 -0.011 0.000 0.755 170 E HN 0.793 nan 8.360 nan 0.000 0.453 171 A N 1.308 124.121 122.820 -0.012 0.000 1.978 171 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 171 A C 2.329 179.926 177.584 0.021 0.000 1.170 171 A CA 2.178 54.213 52.037 -0.004 0.000 0.636 171 A CB -0.441 18.543 19.000 -0.026 0.000 0.810 171 A HN 0.260 nan 8.150 nan 0.000 0.448 172 A N -1.048 121.769 122.820 -0.005 0.000 1.903 172 A HA 0.041 4.361 4.320 -0.000 0.000 0.213 172 A C 2.075 179.730 177.584 0.119 0.000 1.185 172 A CA 1.698 53.740 52.037 0.008 0.000 0.628 172 A CB -0.199 18.744 19.000 -0.095 0.000 0.830 172 A HN 0.516 nan 8.150 nan 0.000 0.446 173 K N -1.063 119.383 120.400 0.077 0.000 2.218 173 K HA 0.026 4.346 4.320 -0.000 0.000 0.222 173 K C 2.384 179.085 176.600 0.168 0.000 1.030 173 K CA 0.890 57.256 56.287 0.132 0.000 0.946 173 K CB -0.277 32.227 32.500 0.006 0.000 1.000 173 K HN 0.308 nan 8.250 nan 0.000 0.461 174 S N 0.210 115.961 115.700 0.084 0.000 2.380 174 S HA -0.156 4.314 4.470 -0.000 0.000 0.229 174 S C 1.976 176.618 174.600 0.070 0.000 1.043 174 S CA 2.078 60.320 58.200 0.070 0.000 1.038 174 S CB -0.984 62.236 63.200 0.034 0.000 0.872 174 S HN 0.564 nan 8.310 nan 0.000 0.456 175 G N 0.980 109.815 108.800 0.057 0.000 2.552 175 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.216 175 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.216 175 G C 1.539 176.469 174.900 0.050 0.000 1.240 175 G CA 1.312 46.432 45.100 0.034 0.000 0.796 175 G HN 0.500 nan 8.290 nan 0.000 0.568 176 V N 1.569 121.550 119.914 0.111 0.000 2.282 176 V HA -0.218 3.901 4.120 -0.000 0.000 0.249 176 V C 2.847 179.017 176.094 0.126 0.000 1.057 176 V CA 1.789 64.163 62.300 0.122 0.000 1.032 176 V CB -0.549 31.398 31.823 0.207 0.000 0.645 176 V HN 0.416 nan 8.190 nan 0.000 0.447 177 I N 0.814 121.486 120.570 0.170 0.000 2.248 177 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 177 I C 2.530 178.751 176.117 0.174 0.000 1.107 177 I CA 1.896 63.324 61.300 0.214 0.000 1.373 177 I CB -0.998 37.117 38.000 0.191 0.000 1.055 177 I HN 0.461 nan 8.210 nan 0.000 0.418 178 G N 0.374 109.232 108.800 0.098 0.000 2.403 178 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 178 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 178 G C 1.390 176.299 174.900 0.014 0.000 1.154 178 G CA 0.714 45.845 45.100 0.051 0.000 0.784 178 G HN 0.445 nan 8.290 nan 0.000 0.538 179 N N -0.960 117.730 118.700 -0.017 0.000 2.216 179 N HA -0.100 4.639 4.740 -0.000 0.000 0.183 179 N C 1.893 177.370 175.510 -0.056 0.000 1.017 179 N CA 0.624 53.623 53.050 -0.084 0.000 0.861 179 N CB -0.213 38.159 38.487 -0.192 0.000 0.986 179 N HN 0.370 nan 8.380 nan 0.000 0.428 180 Y N 1.774 121.970 120.300 -0.173 0.000 2.256 180 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 180 Y C 2.211 178.009 175.900 -0.169 0.000 1.155 180 Y CA 1.305 59.244 58.100 -0.267 0.000 1.203 180 Y CB -0.231 37.911 38.460 -0.530 0.000 0.980 180 Y HN 0.037 nan 8.280 nan 0.000 0.530 181 A N 0.433 123.263 122.820 0.016 0.000 1.872 181 A HA -0.116 4.204 4.320 -0.000 0.000 0.214 181 A C 2.292 179.822 177.584 -0.090 0.000 1.187 181 A CA 1.334 53.353 52.037 -0.030 0.000 0.614 181 A CB -0.448 18.575 19.000 0.039 0.000 0.826 181 A HN 0.316 nan 8.150 nan 0.000 0.442 182 R N -0.446 120.008 120.500 -0.076 0.000 2.073 182 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 182 R C 2.353 178.592 176.300 -0.103 0.000 1.134 182 R CA 1.817 57.867 56.100 -0.082 0.000 0.952 182 R CB -0.938 29.309 30.300 -0.089 0.000 0.850 182 R HN 0.727 nan 8.270 nan 0.000 0.433 183 Q N 0.500 120.218 119.800 -0.136 0.000 2.045 183 Q HA -0.142 4.197 4.340 -0.000 0.000 0.206 183 Q C 1.802 177.687 176.000 -0.191 0.000 0.991 183 Q CA 2.747 58.458 55.803 -0.152 0.000 0.851 183 Q CB -0.703 27.911 28.738 -0.207 0.000 0.911 183 Q HN 0.274 nan 8.270 nan 0.000 0.418 184 T N 1.770 116.148 114.554 -0.293 0.000 2.684 184 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 184 T C 1.592 176.201 174.700 -0.152 0.000 1.036 184 T CA 1.242 63.178 62.100 -0.275 0.000 1.148 184 T CB -0.475 68.183 68.868 -0.349 0.000 0.863 184 T HN 0.331 nan 8.240 nan 0.000 0.436 185 L N 1.266 122.418 121.223 -0.118 0.000 2.042 185 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 185 L C 2.194 179.030 176.870 -0.056 0.000 1.076 185 L CA 2.010 56.808 54.840 -0.070 0.000 0.749 185 L CB -0.699 41.329 42.059 -0.052 0.000 0.893 185 L HN 0.415 nan 8.230 nan 0.000 0.432 186 E N -0.031 120.133 120.200 -0.059 0.000 2.015 186 E HA -0.289 4.061 4.350 -0.000 0.000 0.191 186 E C 1.987 178.557 176.600 -0.050 0.000 0.991 186 E CA 1.493 57.869 56.400 -0.041 0.000 0.802 186 E CB -0.264 29.430 29.700 -0.010 0.000 0.759 186 E HN 0.713 nan 8.360 nan 0.000 0.447 187 Q N 1.131 120.891 119.800 -0.067 0.000 2.291 187 Q HA -0.180 4.160 4.340 -0.000 0.000 0.206 187 Q C 1.911 177.880 176.000 -0.053 0.000 0.976 187 Q CA 1.426 57.190 55.803 -0.065 0.000 0.875 187 Q CB -0.154 28.536 28.738 -0.080 0.000 0.927 187 Q HN 0.251 nan 8.270 nan 0.000 0.450 188 E N 0.608 120.774 120.200 -0.056 0.000 2.150 188 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 188 E C 1.725 178.310 176.600 -0.025 0.000 0.985 188 E CA 1.005 57.381 56.400 -0.041 0.000 0.814 188 E CB -0.031 29.642 29.700 -0.044 0.000 0.752 188 E HN 0.534 nan 8.360 nan 0.000 0.466 189 A N 0.529 123.334 122.820 -0.025 0.000 1.903 189 A HA 0.068 4.387 4.320 -0.000 0.000 0.213 189 A C 2.396 179.973 177.584 -0.013 0.000 1.185 189 A CA 1.129 53.157 52.037 -0.014 0.000 0.628 189 A CB -0.863 18.128 19.000 -0.014 0.000 0.830 189 A HN 0.390 nan 8.150 nan 0.000 0.446 190 G N 0.241 109.025 108.800 -0.026 0.000 2.469 190 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.220 190 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.220 190 G C 1.046 175.947 174.900 0.001 0.000 1.136 190 G CA 1.335 46.421 45.100 -0.024 0.000 0.759 190 G HN 0.428 nan 8.290 nan 0.000 0.562 191 D N 0.167 120.566 120.400 -0.003 0.000 2.203 191 D HA -0.097 4.543 4.640 -0.000 0.000 0.199 191 D C 1.939 178.251 176.300 0.021 0.000 0.997 191 D CA 1.339 55.343 54.000 0.007 0.000 0.863 191 D CB -0.024 40.776 40.800 -0.000 0.000 0.928 191 D HN 0.310 nan 8.370 nan 0.000 0.458 192 D N -0.731 119.681 120.400 0.022 0.000 2.429 192 D HA -0.038 4.602 4.640 -0.000 0.000 0.242 192 D C 0.194 176.527 176.300 0.055 0.000 1.076 192 D CA 0.366 54.386 54.000 0.034 0.000 0.955 192 D CB 0.173 40.989 40.800 0.027 0.000 1.076 192 D HN -0.106 nan 8.370 nan 0.000 0.448 193 N N 0.986 119.717 118.700 0.050 0.000 2.626 193 N HA 0.058 4.798 4.740 -0.000 0.000 0.242 193 N C 0.425 175.952 175.510 0.028 0.000 1.005 193 N CA -0.205 52.893 53.050 0.080 0.000 0.905 193 N CB 0.630 39.162 38.487 0.075 0.000 1.128 193 N HN 0.100 nan 8.380 nan 0.000 0.512 194 N N 3.023 121.763 118.700 0.068 0.000 2.094 194 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 194 N C 1.518 176.830 175.510 -0.330 0.000 1.023 194 N CA 1.797 54.821 53.050 -0.043 0.000 0.857 194 N CB -0.106 38.438 38.487 0.095 0.000 1.013 194 N HN 0.662 nan 8.380 nan 0.000 0.426 195 G N 0.833 109.270 108.800 -0.606 0.000 2.469 195 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 195 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 195 G C 1.820 176.415 174.900 -0.508 0.000 1.136 195 G CA 1.134 45.393 45.100 -1.402 0.000 0.759 195 G HN 0.271 nan 8.290 nan 0.000 0.562 196 V N 0.704 120.470 119.914 -0.247 0.000 2.261 196 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 196 V C 2.853 178.857 176.094 -0.151 0.000 1.047 196 V CA 1.977 64.196 62.300 -0.134 0.000 1.015 196 V CB -0.507 31.292 31.823 -0.040 0.000 0.642 196 V HN 0.323 nan 8.190 nan 0.000 0.446 197 R N -0.058 120.366 120.500 -0.127 0.000 2.112 197 R HA -0.210 4.130 4.340 -0.000 0.000 0.242 197 R C 2.257 178.504 176.300 -0.089 0.000 1.137 197 R CA 2.059 58.101 56.100 -0.097 0.000 0.944 197 R CB -0.700 29.543 30.300 -0.096 0.000 0.857 197 R HN 0.483 nan 8.270 nan 0.000 0.435 198 L N 0.093 121.235 121.223 -0.135 0.000 2.079 198 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 198 L C 2.751 179.577 176.870 -0.072 0.000 1.081 198 L CA 1.329 56.109 54.840 -0.101 0.000 0.752 198 L CB -0.603 41.369 42.059 -0.144 0.000 0.896 198 L HN 0.270 nan 8.230 nan 0.000 0.433 199 A N 0.495 123.258 122.820 -0.095 0.000 1.841 199 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 199 A C 2.101 179.454 177.584 -0.386 0.000 1.199 199 A CA 1.807 53.661 52.037 -0.305 0.000 0.621 199 A CB -0.867 17.746 19.000 -0.645 0.000 0.835 199 A HN 0.260 nan 8.150 nan 0.000 0.445 200 L N -1.909 119.092 121.223 -0.369 0.000 2.042 200 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 200 L C 2.474 179.297 176.870 -0.077 0.000 1.076 200 L CA 2.060 56.784 54.840 -0.194 0.000 0.749 200 L CB -1.194 40.806 42.059 -0.098 0.000 0.893 200 L HN 0.580 nan 8.230 nan 0.000 0.432 201 Y N -1.138 119.082 120.300 -0.134 0.000 2.274 201 Y HA -0.304 4.246 4.550 -0.000 0.000 0.290 201 Y C 2.432 178.266 175.900 -0.111 0.000 1.145 201 Y CA 1.325 59.354 58.100 -0.119 0.000 1.203 201 Y CB -0.195 38.192 38.460 -0.122 0.000 0.984 201 Y HN 0.118 nan 8.280 nan 0.000 0.533 202 F N 0.788 120.668 119.950 -0.117 0.000 2.187 202 F HA -0.052 4.475 4.527 -0.000 0.000 0.295 202 F C 2.515 178.202 175.800 -0.189 0.000 1.091 202 F CA 1.766 59.664 58.000 -0.170 0.000 1.308 202 F CB -0.503 38.385 39.000 -0.185 0.000 1.030 202 F HN 0.137 nan 8.300 nan 0.000 0.487 203 E N 0.249 120.510 120.200 0.101 0.000 2.118 203 E HA -0.298 4.052 4.350 -0.000 0.000 0.195 203 E C 2.447 179.012 176.600 -0.058 0.000 0.992 203 E CA 1.334 57.778 56.400 0.074 0.000 0.804 203 E CB -0.188 29.568 29.700 0.093 0.000 0.741 203 E HN 0.418 nan 8.360 nan 0.000 0.458 204 R N 0.297 120.696 120.500 -0.168 0.000 2.057 204 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 204 R C 1.341 177.432 176.300 -0.349 0.000 1.136 204 R CA 1.145 57.093 56.100 -0.253 0.000 0.952 204 R CB 0.109 30.220 30.300 -0.315 0.000 0.848 204 R HN -0.074 nan 8.270 nan 0.000 0.430 205 K N 0.788 120.865 120.400 -0.538 0.000 2.504 205 K HA 0.141 4.461 4.320 -0.000 0.000 0.199 205 K C 1.247 177.531 176.600 -0.527 0.000 1.028 205 K CA 0.487 56.437 56.287 -0.561 0.000 1.164 205 K CB 0.812 32.857 32.500 -0.759 0.000 0.877 205 K HN 0.270 nan 8.250 nan 0.000 0.508 206 A N 3.339 125.910 122.820 -0.414 0.000 1.834 206 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 206 A C -0.389 177.045 177.584 -0.250 0.000 1.203 206 A CA 1.189 53.021 52.037 -0.343 0.000 0.621 206 A CB -1.479 17.469 19.000 -0.086 0.000 0.841 206 A HN 0.186 nan 8.150 nan 0.000 0.446 207 P HA -0.206 nan 4.420 nan 0.000 0.216 207 P C 1.361 178.577 177.300 -0.140 0.000 1.157 207 P CA 2.271 65.303 63.100 -0.112 0.000 0.880 207 P CB -0.751 30.897 31.700 -0.087 0.000 0.791 208 T N 0.749 115.195 114.554 -0.180 0.000 2.795 208 T HA -0.168 4.182 4.350 -0.000 0.000 0.266 208 T C 1.145 175.740 174.700 -0.175 0.000 1.056 208 T CA 0.874 62.868 62.100 -0.176 0.000 1.141 208 T CB -0.864 67.874 68.868 -0.217 0.000 0.840 208 T HN 0.186 nan 8.240 nan 0.000 0.493 209 I N 1.079 121.515 120.570 -0.223 0.000 2.441 209 I HA 0.190 4.360 4.170 -0.000 0.000 0.287 209 I C 0.967 177.040 176.117 -0.074 0.000 1.049 209 I CA 0.237 61.418 61.300 -0.198 0.000 1.381 209 I CB 1.037 38.825 38.000 -0.354 0.000 1.409 209 I HN 0.010 nan 8.210 nan 0.000 0.523 210 K N 2.817 123.198 120.400 -0.031 0.000 2.608 210 K HA 0.180 4.500 4.320 -0.000 0.000 0.209 210 K C -0.138 176.476 176.600 0.023 0.000 1.369 210 K CA -0.007 56.281 56.287 0.002 0.000 1.029 210 K CB 1.117 33.608 32.500 -0.015 0.000 1.139 210 K HN 0.589 nan 8.250 nan 0.000 0.623 211 S N -1.264 114.457 115.700 0.035 0.000 2.556 211 S HA 0.440 4.910 4.470 -0.000 0.000 0.271 211 S C 0.719 175.365 174.600 0.076 0.000 1.135 211 S CA -0.338 57.884 58.200 0.037 0.000 0.858 211 S CB 1.582 64.787 63.200 0.009 0.000 1.114 211 S HN 0.197 nan 8.310 nan 0.000 0.468 212 G N 1.834 110.653 108.800 0.031 0.000 2.448 212 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.219 212 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.219 212 G C 1.195 176.108 174.900 0.021 0.000 1.127 212 G CA 1.072 46.166 45.100 -0.010 0.000 0.766 212 G HN 0.616 nan 8.290 nan 0.000 0.552 213 L N 0.622 121.851 121.223 0.011 0.000 2.027 213 L HA 0.016 4.356 4.340 -0.000 0.000 0.206 213 L C 2.123 179.003 176.870 0.017 0.000 1.074 213 L CA 1.969 56.812 54.840 0.005 0.000 0.745 213 L CB -0.430 41.625 42.059 -0.006 0.000 0.898 213 L HN 0.060 nan 8.230 nan 0.000 0.433 214 D N -1.211 119.195 120.400 0.010 0.000 2.265 214 D HA -0.224 4.416 4.640 -0.000 0.000 0.208 214 D C 1.977 178.239 176.300 -0.064 0.000 0.977 214 D CA 1.106 55.084 54.000 -0.037 0.000 0.871 214 D CB 0.016 40.775 40.800 -0.069 0.000 0.925 214 D HN 0.341 nan 8.370 nan 0.000 0.485 215 F N 0.689 120.576 119.950 -0.105 0.000 2.053 215 F HA -0.016 4.511 4.527 -0.000 0.000 0.292 215 F C 2.320 178.063 175.800 -0.097 0.000 1.125 215 F CA 0.802 58.732 58.000 -0.117 0.000 1.193 215 F CB -0.337 38.558 39.000 -0.175 0.000 0.996 215 F HN -0.136 nan 8.300 nan 0.000 0.470 216 L N -0.353 120.955 121.223 0.142 0.000 2.456 216 L HA -0.090 4.250 4.340 -0.000 0.000 0.224 216 L C 2.259 179.150 176.870 0.035 0.000 1.148 216 L CA 0.625 55.503 54.840 0.063 0.000 0.825 216 L CB -1.106 40.957 42.059 0.006 0.000 0.937 216 L HN 0.135 nan 8.230 nan 0.000 0.450 217 A N -0.857 121.973 122.820 0.016 0.000 2.248 217 A HA -0.123 4.197 4.320 -0.000 0.000 0.210 217 A C 0.442 178.021 177.584 -0.008 0.000 1.174 217 A CA 0.926 52.962 52.037 -0.002 0.000 0.750 217 A CB -0.333 18.654 19.000 -0.021 0.000 0.780 217 A HN 0.369 nan 8.150 nan 0.000 0.478 218 D N -1.403 118.992 120.400 -0.009 0.000 2.616 218 D HA 0.166 4.806 4.640 -0.000 0.000 0.238 218 D C -0.001 176.293 176.300 -0.010 0.000 1.354 218 D CA -0.555 53.434 54.000 -0.019 0.000 0.970 218 D CB 0.702 41.487 40.800 -0.025 0.000 1.369 218 D HN 0.049 nan 8.370 nan 0.000 0.585 219 D N 2.358 122.747 120.400 -0.018 0.000 2.200 219 D HA -0.274 4.366 4.640 -0.000 0.000 0.192 219 D C 1.517 177.807 176.300 -0.016 0.000 1.008 219 D CA 1.743 55.739 54.000 -0.006 0.000 0.872 219 D CB 0.322 41.110 40.800 -0.021 0.000 0.923 219 D HN 0.539 nan 8.370 nan 0.000 0.447 220 A N 0.624 123.376 122.820 -0.113 0.000 1.929 220 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 220 A C 2.430 180.021 177.584 0.012 0.000 1.176 220 A CA 0.624 52.565 52.037 -0.160 0.000 0.628 220 A CB -0.532 18.141 19.000 -0.544 0.000 0.816 220 A HN 0.153 nan 8.150 nan 0.000 0.444 221 L N -0.844 120.411 121.223 0.053 0.000 2.005 221 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 221 L C 3.126 180.217 176.870 0.369 0.000 1.072 221 L CA 1.112 56.033 54.840 0.136 0.000 0.744 221 L CB -0.647 41.302 42.059 -0.184 0.000 0.895 221 L HN 0.424 nan 8.230 nan 0.000 0.433 222 A N -0.273 122.711 122.820 0.274 0.000 1.933 222 A HA -0.290 4.030 4.320 -0.000 0.000 0.218 222 A C 2.185 179.958 177.584 0.316 0.000 1.175 222 A CA 1.900 54.130 52.037 0.322 0.000 0.628 222 A CB -0.556 18.544 19.000 0.168 0.000 0.814 222 A HN 0.431 nan 8.150 nan 0.000 0.444 223 Q N 0.302 120.236 119.800 0.223 0.000 2.096 223 Q HA -0.119 4.221 4.340 -0.000 0.000 0.204 223 Q C 1.519 177.663 176.000 0.239 0.000 0.982 223 Q CA 2.323 58.257 55.803 0.218 0.000 0.850 223 Q CB -0.792 28.036 28.738 0.150 0.000 0.901 223 Q HN 0.339 nan 8.270 nan 0.000 0.422 224 V N 0.823 120.808 119.914 0.119 0.000 3.444 224 V HA -0.062 4.058 4.120 -0.000 0.000 0.271 224 V C 1.332 177.425 176.094 -0.002 0.000 1.188 224 V CA 1.257 63.387 62.300 -0.283 0.000 1.168 224 V CB -0.873 30.566 31.823 -0.640 0.000 0.810 224 V HN 0.370 nan 8.190 nan 0.000 0.500 225 F N 0.645 120.676 119.950 0.135 0.000 2.537 225 F HA 0.238 4.765 4.527 -0.000 0.000 0.275 225 F C 2.239 178.141 175.800 0.170 0.000 0.947 225 F CA 0.580 58.655 58.000 0.125 0.000 1.238 225 F CB -0.055 38.948 39.000 0.005 0.000 1.071 225 F HN -0.098 nan 8.300 nan 0.000 0.749 226 R N -0.303 120.482 120.500 0.475 0.000 2.303 226 R HA -0.150 4.190 4.340 -0.000 0.000 0.225 226 R C 1.578 178.043 176.300 0.275 0.000 1.114 226 R CA 1.781 58.090 56.100 0.348 0.000 1.007 226 R CB -0.398 30.065 30.300 0.272 0.000 0.861 226 R HN 0.407 nan 8.270 nan 0.000 0.471 227 T N -1.825 112.919 114.554 0.317 0.000 3.046 227 T HA 0.040 4.390 4.350 -0.000 0.000 0.242 227 T C 1.455 176.318 174.700 0.272 0.000 1.018 227 T CA 1.063 63.361 62.100 0.330 0.000 1.131 227 T CB 0.083 69.277 68.868 0.543 0.000 0.904 227 T HN 0.236 nan 8.240 nan 0.000 0.459 228 T N 1.199 115.937 114.554 0.306 0.000 2.977 228 T HA 0.072 4.421 4.350 -0.000 0.000 0.271 228 T C 0.246 174.916 174.700 -0.051 0.000 1.105 228 T CA 0.848 63.056 62.100 0.180 0.000 1.116 228 T CB -0.316 68.676 68.868 0.207 0.000 0.878 228 T HN 0.352 nan 8.240 nan 0.000 0.509 229 F N 1.252 121.086 119.950 -0.194 0.000 2.764 229 F HA 0.367 4.894 4.527 -0.000 0.000 0.310 229 F C 0.631 176.392 175.800 -0.065 0.000 1.124 229 F CA -1.565 56.321 58.000 -0.190 0.000 1.252 229 F CB -0.788 37.998 39.000 -0.357 0.000 1.010 229 F HN 0.063 nan 8.300 nan 0.000 0.518 230 N N 2.248 121.011 118.700 0.104 0.000 2.558 230 N HA -0.192 4.548 4.740 -0.000 0.000 0.302 230 N C -1.259 174.315 175.510 0.106 0.000 1.322 230 N CA 0.248 53.349 53.050 0.084 0.000 0.687 230 N CB -0.278 38.226 38.487 0.028 0.000 0.992 230 N HN 0.365 nan 8.380 nan 0.000 0.524 238 A N 1.524 124.381 122.820 0.061 0.000 2.396 238 A HA 0.504 4.824 4.320 -0.000 0.000 0.279 238 A C 0.153 177.759 177.584 0.036 0.000 1.165 238 A CA 0.708 52.773 52.037 0.048 0.000 0.824 238 A CB -0.387 18.646 19.000 0.055 0.000 1.100 238 A HN 0.649 nan 8.150 nan 0.000 0.516 239 D N 1.709 122.125 120.400 0.026 0.000 2.540 239 D HA 0.190 4.830 4.640 -0.000 0.000 0.229 239 D C 0.196 176.502 176.300 0.011 0.000 1.250 239 D CA -0.215 53.798 54.000 0.020 0.000 0.817 239 D CB -0.054 40.759 40.800 0.023 0.000 1.060 239 D HN 0.351 nan 8.370 nan 0.000 0.508 240 V N 1.424 121.342 119.914 0.007 0.000 3.319 240 V HA 0.055 4.175 4.120 -0.000 0.000 0.303 240 V C 1.092 177.182 176.094 -0.006 0.000 1.094 240 V CA 0.358 62.658 62.300 0.001 0.000 1.106 240 V CB 1.132 32.955 31.823 0.001 0.000 1.099 240 V HN 0.300 nan 8.190 nan 0.000 0.476 241 D N 2.487 122.883 120.400 -0.007 0.000 2.137 241 D HA -0.094 4.546 4.640 -0.000 0.000 0.202 241 D C 0.925 177.212 176.300 -0.022 0.000 0.970 241 D CA 0.626 54.619 54.000 -0.012 0.000 0.837 241 D CB 0.069 40.865 40.800 -0.007 0.000 0.981 241 D HN 0.384 nan 8.370 nan 0.000 0.475 242 K N 0.974 121.361 120.400 -0.022 0.000 2.627 242 K HA 0.120 4.440 4.320 -0.000 0.000 0.212 242 K C 1.723 178.294 176.600 -0.048 0.000 1.041 242 K CA -0.009 56.260 56.287 -0.031 0.000 1.205 242 K CB 0.030 32.517 32.500 -0.022 0.000 0.936 242 K HN 0.305 nan 8.250 nan 0.000 0.489 243 Q N -0.621 119.144 119.800 -0.059 0.000 2.124 243 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 243 Q C 1.943 177.852 176.000 -0.152 0.000 0.977 243 Q CA 1.450 57.199 55.803 -0.090 0.000 0.850 243 Q CB -0.278 28.404 28.738 -0.093 0.000 0.901 243 Q HN 0.363 nan 8.270 nan 0.000 0.429 244 A N 1.817 124.555 122.820 -0.138 0.000 1.903 244 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 244 A C 2.417 179.915 177.584 -0.142 0.000 1.191 244 A CA 1.992 53.935 52.037 -0.157 0.000 0.638 244 A CB -1.081 17.866 19.000 -0.088 0.000 0.823 244 A HN 0.440 nan 8.150 nan 0.000 0.451 245 A N -0.481 122.285 122.820 -0.090 0.000 1.873 245 A HA -0.165 4.154 4.320 -0.000 0.000 0.218 245 A C 2.244 179.784 177.584 -0.073 0.000 1.193 245 A CA 1.685 53.683 52.037 -0.064 0.000 0.629 245 A CB -0.789 18.188 19.000 -0.039 0.000 0.826 245 A HN 0.667 nan 8.150 nan 0.000 0.447 246 L N -0.482 120.693 121.223 -0.079 0.000 2.081 246 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 246 L C 2.342 179.155 176.870 -0.095 0.000 1.080 246 L CA 1.682 56.484 54.840 -0.062 0.000 0.754 246 L CB -0.249 41.781 42.059 -0.048 0.000 0.893 246 L HN 0.496 nan 8.230 nan 0.000 0.433 247 I N -0.612 119.822 120.570 -0.226 0.000 2.277 247 I HA -0.247 3.923 4.170 -0.000 0.000 0.243 247 I C 2.220 178.220 176.117 -0.194 0.000 1.094 247 I CA 1.111 62.193 61.300 -0.364 0.000 1.393 247 I CB -0.347 37.156 38.000 -0.827 0.000 1.078 247 I HN 0.245 nan 8.210 nan 0.000 0.417 248 E N 0.835 120.950 120.200 -0.142 0.000 2.265 248 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 248 E C 1.821 178.410 176.600 -0.018 0.000 0.996 248 E CA 0.896 57.261 56.400 -0.059 0.000 0.832 248 E CB 0.017 29.691 29.700 -0.043 0.000 0.756 248 E HN 0.199 nan 8.360 nan 0.000 0.491 249 K N 0.168 120.557 120.400 -0.018 0.000 2.334 249 K HA 0.112 4.432 4.320 -0.000 0.000 0.195 249 K C 1.739 178.360 176.600 0.034 0.000 1.045 249 K CA 0.341 56.635 56.287 0.011 0.000 1.004 249 K CB 0.326 32.831 32.500 0.008 0.000 0.837 249 K HN -0.051 nan 8.250 nan 0.000 0.510 250 S N 0.040 115.757 115.700 0.028 0.000 2.575 250 S HA 0.327 4.797 4.470 -0.000 0.000 0.215 250 S C -0.085 174.573 174.600 0.097 0.000 0.966 250 S CA -0.167 58.077 58.200 0.073 0.000 0.911 250 S CB -0.043 63.179 63.200 0.037 0.000 0.780 250 S HN 0.207 nan 8.310 nan 0.000 0.514 251 I N 2.195 122.806 120.570 0.069 0.000 2.714 251 I HA 0.157 4.327 4.170 -0.000 0.000 0.290 251 I C -1.764 174.402 176.117 0.081 0.000 1.663 251 I CA -0.556 60.807 61.300 0.105 0.000 1.011 251 I CB 1.825 39.903 38.000 0.130 0.000 1.462 251 I HN 0.202 nan 8.210 nan 0.000 0.476 252 N N 7.416 126.176 118.700 0.099 0.000 2.415 252 N HA 0.161 4.901 4.740 -0.000 0.000 0.250 252 N C 0.924 176.499 175.510 0.108 0.000 1.127 252 N CA -0.470 52.632 53.050 0.086 0.000 0.945 252 N CB 1.447 39.982 38.487 0.079 0.000 1.196 252 N HN 0.432 nan 8.380 nan 0.000 0.499 253 I N 1.064 121.693 120.570 0.098 0.000 2.850 253 I HA -0.185 3.985 4.170 -0.000 0.000 0.266 253 I C 2.032 178.209 176.117 0.100 0.000 1.257 253 I CA 1.081 62.458 61.300 0.128 0.000 1.465 253 I CB -0.495 37.568 38.000 0.106 0.000 1.091 253 I HN 0.529 nan 8.210 nan 0.000 0.467 254 K N 0.591 121.037 120.400 0.076 0.000 2.365 254 K HA -0.135 4.185 4.320 -0.000 0.000 0.197 254 K C 1.594 178.232 176.600 0.063 0.000 1.042 254 K CA 0.605 56.927 56.287 0.057 0.000 0.987 254 K CB 0.203 32.729 32.500 0.043 0.000 0.779 254 K HN 0.039 nan 8.250 nan 0.000 0.484 255 D N 0.568 121.018 120.400 0.083 0.000 2.305 255 D HA -0.061 4.579 4.640 -0.000 0.000 0.206 255 D C 1.216 177.577 176.300 0.101 0.000 0.974 255 D CA 0.379 54.431 54.000 0.086 0.000 0.871 255 D CB 0.209 41.065 40.800 0.093 0.000 0.947 255 D HN 0.224 nan 8.370 nan 0.000 0.516 256 L N -0.454 120.846 121.223 0.129 0.000 2.786 256 L HA 0.140 4.480 4.340 -0.000 0.000 0.250 256 L C 1.357 178.275 176.870 0.080 0.000 1.151 256 L CA 0.663 55.591 54.840 0.146 0.000 0.910 256 L CB -0.724 41.460 42.059 0.209 0.000 1.082 256 L HN -0.153 nan 8.230 nan 0.000 0.433 257 Q N -0.477 119.358 119.800 0.058 0.000 2.352 257 Q HA 0.145 4.485 4.340 -0.000 0.000 0.212 257 Q C -0.063 175.957 176.000 0.033 0.000 0.888 257 Q CA 0.201 56.020 55.803 0.028 0.000 0.934 257 Q CB 0.499 29.249 28.738 0.019 0.000 1.093 257 Q HN 0.574 nan 8.270 nan 0.000 0.523 258 D N 2.504 122.935 120.400 0.052 0.000 2.339 258 D HA 0.075 4.715 4.640 -0.000 0.000 0.241 258 D C -1.732 174.604 176.300 0.059 0.000 1.183 258 D CA -2.079 51.952 54.000 0.050 0.000 0.859 258 D CB 1.386 42.219 40.800 0.056 0.000 1.067 258 D HN -0.055 nan 8.370 nan 0.000 0.484 259 P HA -0.052 nan 4.420 nan 0.000 0.259 259 P C 0.343 177.679 177.300 0.060 0.000 1.307 259 P CA 0.484 63.614 63.100 0.051 0.000 0.768 259 P CB 0.691 32.410 31.700 0.031 0.000 1.199 260 E N 0.403 120.641 120.200 0.063 0.000 2.538 260 E HA 0.043 4.393 4.350 -0.000 0.000 0.188 260 E C 1.902 178.551 176.600 0.081 0.000 1.014 260 E CA 0.313 56.751 56.400 0.063 0.000 1.140 260 E CB -0.239 29.490 29.700 0.049 0.000 1.262 260 E HN -0.273 nan 8.360 nan 0.000 0.488 261 K N 0.905 121.354 120.400 0.081 0.000 2.218 261 K HA -0.109 4.210 4.320 -0.000 0.000 0.205 261 K C 2.077 178.751 176.600 0.123 0.000 1.046 261 K CA 1.098 57.441 56.287 0.094 0.000 0.933 261 K CB -0.646 31.909 32.500 0.092 0.000 0.728 261 K HN 0.201 nan 8.250 nan 0.000 0.454 262 V N 1.142 121.136 119.914 0.134 0.000 2.255 262 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 262 V C 2.209 178.411 176.094 0.180 0.000 1.051 262 V CA 2.544 64.948 62.300 0.174 0.000 1.018 262 V CB -0.834 31.091 31.823 0.169 0.000 0.641 262 V HN 0.422 nan 8.190 nan 0.000 0.445 263 G N -0.534 108.366 108.800 0.166 0.000 2.459 263 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 263 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 263 G C 1.633 176.657 174.900 0.207 0.000 1.183 263 G CA 1.031 46.247 45.100 0.193 0.000 0.776 263 G HN 0.528 nan 8.290 nan 0.000 0.552 264 K N -0.270 120.221 120.400 0.151 0.000 2.103 264 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 264 K C 2.397 179.074 176.600 0.129 0.000 1.048 264 K CA 1.071 57.434 56.287 0.126 0.000 0.930 264 K CB -0.341 32.207 32.500 0.081 0.000 0.716 264 K HN 0.305 nan 8.250 nan 0.000 0.444 265 L N 1.641 122.944 121.223 0.134 0.000 1.994 265 L HA -0.163 4.176 4.340 -0.000 0.000 0.208 265 L C 1.948 178.897 176.870 0.132 0.000 1.071 265 L CA 1.598 56.509 54.840 0.118 0.000 0.745 265 L CB -0.539 41.597 42.059 0.128 0.000 0.892 265 L HN 0.106 nan 8.230 nan 0.000 0.431 266 L N -0.432 120.895 121.223 0.174 0.000 2.131 266 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 266 L C 2.557 179.670 176.870 0.405 0.000 1.092 266 L CA 1.551 56.560 54.840 0.282 0.000 0.759 266 L CB -0.881 41.386 42.059 0.347 0.000 0.903 266 L HN 0.511 nan 8.230 nan 0.000 0.435 267 E N 1.051 121.474 120.200 0.371 0.000 2.086 267 E HA -0.279 4.071 4.350 -0.000 0.000 0.200 267 E C 2.302 178.989 176.600 0.145 0.000 1.012 267 E CA 1.607 58.203 56.400 0.327 0.000 0.812 267 E CB 0.037 29.814 29.700 0.130 0.000 0.743 267 E HN 0.449 nan 8.360 nan 0.000 0.453 268 R N -0.416 120.144 120.500 0.100 0.000 2.092 268 R HA -0.118 4.222 4.340 -0.000 0.000 0.231 268 R C 2.464 178.816 176.300 0.087 0.000 1.119 268 R CA 1.311 57.428 56.100 0.028 0.000 0.970 268 R CB -0.732 29.546 30.300 -0.036 0.000 0.864 268 R HN 0.319 nan 8.270 nan 0.000 0.440 269 F N 2.769 122.737 119.950 0.030 0.000 2.031 269 F HA -0.256 4.271 4.527 -0.000 0.000 0.295 269 F C 2.558 178.444 175.800 0.143 0.000 1.133 269 F CA 2.223 60.254 58.000 0.052 0.000 1.188 269 F CB -0.641 38.342 39.000 -0.027 0.000 0.974 269 F HN 0.049 nan 8.300 nan 0.000 0.473 270 T N -0.860 113.616 114.554 -0.129 0.000 2.848 270 T HA -0.202 4.148 4.350 -0.000 0.000 0.269 270 T C 0.834 175.526 174.700 -0.013 0.000 1.081 270 T CA 1.085 63.107 62.100 -0.131 0.000 1.125 270 T CB -0.792 68.272 68.868 0.325 0.000 0.848 270 T HN 0.233 nan 8.240 nan 0.000 0.503 277 N N 1.844 120.186 118.700 -0.597 0.000 2.581 277 N HA 0.250 4.990 4.740 -0.000 0.000 0.279 277 N C -2.790 172.487 175.510 -0.388 0.000 1.124 277 N CA -1.123 51.549 53.050 -0.630 0.000 0.833 277 N CB 2.104 39.852 38.487 -1.232 0.000 1.338 277 N HN -0.043 nan 8.380 nan 0.000 0.533 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.031 63.100 -0.114 0.000 0.800 278 P CB 0.000 31.649 31.700 -0.084 0.000 0.726