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 1k0d_1_D DATA FIRST_RESID 99 DATA SEQUENCE YSRITKFFQE QPLEGYTLFS HRSAPNGFKV AIVLSELGFH YNTIFLDFNL DATA SEQUENCE GEHRAPEFVS VNPNARVPAL IDHGMDNLSI WESGAILLHL VNKYYKETGN DATA SEQUENCE PLLWSDDLAD QSQINAWLFF QTSGHAPMIG QALHFRYFHS QKIASAVERY DATA SEQUENCE TDEVRRVYGV VEMALAERRE ALVMELDXXX XXXXXXXXXX XXXXXFFDYP DATA SEQUENCE VWLVGDKLTI ADLAFVPWNN VVDRIGINIK IEFPEVYKWT KHMMRRPAVI DATA SEQUENCE KALRG 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 99 Y HA 0.000 nan 4.550 nan 0.000 0.201 99 Y C 0.000 175.921 175.900 0.035 0.000 1.272 99 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 99 Y CB 0.000 38.445 38.460 -0.025 0.000 1.050 100 S N 1.251 116.994 115.700 0.072 0.000 2.355 100 S HA -0.199 4.276 4.470 0.010 0.000 0.222 100 S C 2.033 176.726 174.600 0.156 0.000 1.031 100 S CA 1.878 60.134 58.200 0.092 0.000 0.993 100 S CB -0.205 63.001 63.200 0.010 0.000 0.859 100 S HN 0.743 nan 8.310 nan 0.000 0.453 101 R N 1.163 121.742 120.500 0.130 0.000 2.193 101 R HA 0.004 4.349 4.340 0.010 0.000 0.229 101 R C 1.617 178.045 176.300 0.213 0.000 1.110 101 R CA 1.118 57.299 56.100 0.136 0.000 0.988 101 R CB -0.527 29.825 30.300 0.087 0.000 0.871 101 R HN 0.280 nan 8.270 nan 0.000 0.458 102 I N 1.493 122.225 120.570 0.270 0.000 2.193 102 I HA -0.128 4.048 4.170 0.010 0.000 0.240 102 I C 1.906 178.377 176.117 0.589 0.000 1.084 102 I CA 1.435 62.978 61.300 0.405 0.000 1.365 102 I CB -1.387 36.816 38.000 0.338 0.000 1.064 102 I HN 0.206 nan 8.210 nan 0.000 0.410 103 T N 1.657 116.472 114.554 0.435 0.000 2.684 103 T HA -0.160 4.196 4.350 0.010 0.000 0.267 103 T C 1.904 176.817 174.700 0.356 0.000 1.036 103 T CA 1.192 63.521 62.100 0.381 0.000 1.148 103 T CB -0.106 68.920 68.868 0.262 0.000 0.863 103 T HN 0.168 nan 8.240 nan 0.000 0.436 104 K N 0.876 121.437 120.400 0.268 0.000 2.152 104 K HA -0.054 4.272 4.320 0.010 0.000 0.206 104 K C 1.917 178.629 176.600 0.186 0.000 1.048 104 K CA 0.977 57.374 56.287 0.185 0.000 0.933 104 K CB -0.788 31.796 32.500 0.140 0.000 0.721 104 K HN 0.439 nan 8.250 nan 0.000 0.447 105 F N 1.015 121.031 119.950 0.110 0.000 2.075 105 F HA -0.143 4.388 4.527 0.007 0.000 0.297 105 F C 1.714 177.484 175.800 -0.050 0.000 1.113 105 F CA 1.233 59.218 58.000 -0.023 0.000 1.218 105 F CB -0.493 38.435 39.000 -0.120 0.000 0.984 105 F HN -0.133 nan 8.300 nan 0.000 0.472 106 F N 0.648 120.605 119.950 0.011 0.000 2.722 106 F HA -0.051 4.481 4.527 0.008 0.000 0.298 106 F C 1.870 177.601 175.800 -0.115 0.000 1.175 106 F CA 0.816 58.758 58.000 -0.095 0.000 1.462 106 F CB -0.670 38.380 39.000 0.083 0.000 1.111 106 F HN 0.192 nan 8.300 nan 0.000 0.592 107 Q N 0.197 120.015 119.800 0.029 0.000 2.217 107 Q HA 0.073 4.419 4.340 0.010 0.000 0.217 107 Q C 0.155 176.112 176.000 -0.072 0.000 0.844 107 Q CA 0.184 55.991 55.803 0.006 0.000 0.957 107 Q CB 0.385 29.152 28.738 0.049 0.000 1.127 107 Q HN 0.553 nan 8.270 nan 0.000 0.503 108 E N -0.175 119.919 120.200 -0.176 0.000 4.071 108 E HA 0.136 4.492 4.350 0.010 0.000 0.230 108 E C -0.969 175.421 176.600 -0.350 0.000 1.138 108 E CA -0.209 56.076 56.400 -0.193 0.000 1.388 108 E CB 0.155 29.790 29.700 -0.109 0.000 1.220 108 E HN 0.042 nan 8.360 nan 0.000 0.404 109 Q N 1.394 120.903 119.800 -0.486 0.000 2.373 109 Q HA 0.277 4.623 4.340 0.010 0.000 0.255 109 Q C -2.108 173.585 176.000 -0.513 0.000 0.980 109 Q CA -1.613 53.777 55.803 -0.690 0.000 0.882 109 Q CB 0.141 28.523 28.738 -0.593 0.000 1.249 109 Q HN 0.213 nan 8.270 nan 0.000 0.438 110 P HA -0.035 nan 4.420 nan 0.000 0.271 110 P C 0.060 177.125 177.300 -0.390 0.000 1.233 110 P CA 0.069 62.889 63.100 -0.468 0.000 0.789 110 P CB 0.571 32.000 31.700 -0.452 0.000 0.951 111 L N -0.733 120.374 121.223 -0.194 0.000 2.307 111 L HA 0.061 4.407 4.340 0.010 0.000 0.211 111 L C 1.438 178.278 176.870 -0.049 0.000 1.099 111 L CA 0.815 55.594 54.840 -0.101 0.000 0.816 111 L CB -0.379 41.639 42.059 -0.068 0.000 0.952 111 L HN 0.514 nan 8.230 nan 0.000 0.455 112 E N 0.132 120.303 120.200 -0.048 0.000 2.447 112 E HA 0.543 4.899 4.350 0.010 0.000 0.258 112 E C 0.169 176.784 176.600 0.025 0.000 0.916 112 E CA 0.023 56.417 56.400 -0.010 0.000 0.846 112 E CB 1.127 30.836 29.700 0.015 0.000 1.517 112 E HN 0.023 nan 8.360 nan 0.000 0.418 113 G N -0.666 108.135 108.800 0.001 0.000 2.698 113 G HA2 -0.169 3.797 3.960 0.010 0.000 0.233 113 G HA3 -0.169 3.797 3.960 0.010 0.000 0.233 113 G C -1.379 173.438 174.900 -0.139 0.000 1.352 113 G CA 0.054 45.219 45.100 0.108 0.000 0.879 113 G HN 0.534 nan 8.290 nan 0.000 0.567 114 Y N -0.960 119.481 120.300 0.236 0.000 2.534 114 Y HA 0.661 5.207 4.550 -0.006 0.000 0.345 114 Y C 0.512 176.501 175.900 0.148 0.000 1.031 114 Y CA -0.444 57.711 58.100 0.093 0.000 1.022 114 Y CB 2.446 40.902 38.460 -0.007 0.000 1.292 114 Y HN 0.632 nan 8.280 nan 0.000 0.459 115 T N 4.213 118.871 114.554 0.173 0.000 2.786 115 T HA 0.462 4.817 4.350 0.010 0.000 0.283 115 T C -1.027 173.619 174.700 -0.090 0.000 0.992 115 T CA -0.569 61.561 62.100 0.049 0.000 0.954 115 T CB 0.636 69.574 68.868 0.116 0.000 0.934 115 T HN 0.473 nan 8.240 nan 0.000 0.440 116 L N 4.380 125.493 121.223 -0.183 0.000 2.296 116 L HA 0.601 4.947 4.340 0.010 0.000 0.286 116 L C -1.339 175.305 176.870 -0.377 0.000 1.023 116 L CA -0.833 53.907 54.840 -0.166 0.000 0.812 116 L CB 0.545 42.524 42.059 -0.133 0.000 1.223 116 L HN 0.579 nan 8.230 nan 0.000 0.421 117 F N 3.824 123.722 119.950 -0.088 0.000 2.415 117 F HA 0.465 4.996 4.527 0.006 0.000 0.348 117 F C 0.584 176.342 175.800 -0.070 0.000 1.119 117 F CA 0.149 58.089 58.000 -0.099 0.000 1.069 117 F CB 1.856 40.907 39.000 0.084 0.000 1.124 117 F HN 0.458 nan 8.300 nan 0.000 0.472 118 S N 1.656 117.346 115.700 -0.017 0.000 3.121 118 S HA 0.519 4.995 4.470 0.010 0.000 0.324 118 S C -2.021 172.755 174.600 0.293 0.000 1.192 118 S CA -0.476 57.761 58.200 0.062 0.000 0.937 118 S CB 1.439 64.527 63.200 -0.186 0.000 1.336 118 S HN 0.719 nan 8.310 nan 0.000 0.664 119 H N 0.531 119.787 119.070 0.309 0.000 3.029 119 H HA 0.430 4.991 4.556 0.009 0.000 0.358 119 H C 0.369 175.941 175.328 0.407 0.000 1.129 119 H CA -0.328 55.977 56.048 0.429 0.000 1.230 119 H CB 1.450 31.372 29.762 0.268 0.000 1.827 119 H HN 0.693 nan 8.280 nan 0.000 0.530 120 R N 1.273 121.827 120.500 0.090 0.000 2.170 120 R HA -0.109 4.237 4.340 0.010 0.000 0.242 120 R C 1.100 177.625 176.300 0.375 0.000 1.145 120 R CA 1.792 57.955 56.100 0.104 0.000 0.984 120 R CB 0.093 30.189 30.300 -0.339 0.000 0.869 120 R HN 0.456 nan 8.270 nan 0.000 0.455 121 S N -0.989 114.999 115.700 0.481 0.000 2.537 121 S HA 0.451 4.927 4.470 0.010 0.000 0.246 121 S C -0.000 174.692 174.600 0.153 0.000 1.036 121 S CA -0.618 57.722 58.200 0.233 0.000 1.041 121 S CB 1.230 64.506 63.200 0.127 0.000 0.799 121 S HN 0.203 nan 8.310 nan 0.000 0.456 122 A N 2.206 125.201 122.820 0.293 0.000 2.328 122 A HA 0.719 5.045 4.320 0.010 0.000 0.318 122 A C -1.926 175.762 177.584 0.172 0.000 1.347 122 A CA -1.785 50.345 52.037 0.154 0.000 0.842 122 A CB 0.933 20.044 19.000 0.185 0.000 1.148 122 A HN 0.277 nan 8.150 nan 0.000 0.499 123 P HA -0.153 nan 4.420 nan 0.000 0.218 123 P C 1.113 178.361 177.300 -0.086 0.000 1.148 123 P CA 1.179 64.031 63.100 -0.414 0.000 0.822 123 P CB 0.268 30.993 31.700 -1.625 0.000 0.784 124 N N -0.818 117.955 118.700 0.122 0.000 2.309 124 N HA -0.060 4.686 4.740 0.010 0.000 0.182 124 N C 1.935 177.522 175.510 0.129 0.000 1.018 124 N CA 1.450 54.653 53.050 0.255 0.000 0.876 124 N CB -0.910 37.767 38.487 0.316 0.000 0.972 124 N HN 0.179 nan 8.380 nan 0.000 0.434 125 G N 0.004 108.858 108.800 0.090 0.000 2.402 125 G HA2 -0.167 3.799 3.960 0.010 0.000 0.216 125 G HA3 -0.167 3.799 3.960 0.010 0.000 0.216 125 G C 1.202 176.002 174.900 -0.167 0.000 1.162 125 G CA 0.159 45.228 45.100 -0.052 0.000 0.777 125 G HN 0.206 nan 8.290 nan 0.000 0.539 126 F N 0.907 120.869 119.950 0.020 0.000 2.365 126 F HA 0.130 4.664 4.527 0.011 0.000 0.300 126 F C 2.502 178.289 175.800 -0.020 0.000 1.090 126 F CA 1.205 59.208 58.000 0.005 0.000 1.408 126 F CB 0.054 39.045 39.000 -0.016 0.000 1.060 126 F HN 0.072 nan 8.300 nan 0.000 0.534 127 K N 0.489 120.966 120.400 0.129 0.000 2.057 127 K HA -0.141 4.185 4.320 0.010 0.000 0.207 127 K C 2.003 178.602 176.600 -0.001 0.000 1.049 127 K CA 1.433 57.769 56.287 0.082 0.000 0.931 127 K CB -0.249 32.324 32.500 0.121 0.000 0.714 127 K HN 0.097 nan 8.250 nan 0.000 0.440 128 V N 1.159 121.047 119.914 -0.044 0.000 2.358 128 V HA -0.216 3.910 4.120 0.010 0.000 0.246 128 V C 2.397 178.355 176.094 -0.227 0.000 1.047 128 V CA 1.890 64.114 62.300 -0.127 0.000 1.035 128 V CB -0.624 31.122 31.823 -0.129 0.000 0.658 128 V HN 0.485 nan 8.190 nan 0.000 0.452 129 A N -0.029 122.653 122.820 -0.231 0.000 1.908 129 A HA -0.214 4.112 4.320 0.010 0.000 0.218 129 A C 2.198 179.681 177.584 -0.168 0.000 1.181 129 A CA 2.053 53.905 52.037 -0.308 0.000 0.627 129 A CB -0.575 18.370 19.000 -0.091 0.000 0.818 129 A HN 0.502 nan 8.150 nan 0.000 0.445 130 I N -0.555 119.986 120.570 -0.048 0.000 2.127 130 I HA -0.238 3.938 4.170 0.010 0.000 0.241 130 I C 2.355 178.425 176.117 -0.078 0.000 1.075 130 I CA 1.410 62.698 61.300 -0.020 0.000 1.334 130 I CB -0.314 37.690 38.000 0.007 0.000 1.040 130 I HN 0.172 nan 8.210 nan 0.000 0.405 131 V N 0.386 120.235 119.914 -0.109 0.000 2.427 131 V HA -0.254 3.872 4.120 0.010 0.000 0.248 131 V C 2.347 178.354 176.094 -0.146 0.000 1.051 131 V CA 1.226 63.448 62.300 -0.129 0.000 1.048 131 V CB -0.449 31.301 31.823 -0.122 0.000 0.666 131 V HN 0.283 nan 8.190 nan 0.000 0.456 132 L N 1.055 122.155 121.223 -0.206 0.000 1.970 132 L HA -0.167 4.179 4.340 0.010 0.000 0.212 132 L C 2.815 179.638 176.870 -0.077 0.000 1.071 132 L CA 2.671 57.383 54.840 -0.215 0.000 0.751 132 L CB -1.139 40.514 42.059 -0.676 0.000 0.889 132 L HN 0.573 nan 8.230 nan 0.000 0.432 133 S N -1.717 113.972 115.700 -0.018 0.000 2.402 133 S HA -0.181 4.295 4.470 0.010 0.000 0.229 133 S C 1.894 176.476 174.600 -0.031 0.000 1.021 133 S CA 0.962 59.218 58.200 0.092 0.000 0.974 133 S CB -0.446 62.865 63.200 0.185 0.000 0.800 133 S HN 0.401 nan 8.310 nan 0.000 0.484 134 E N 1.586 121.736 120.200 -0.085 0.000 2.153 134 E HA 0.033 4.389 4.350 0.010 0.000 0.194 134 E C 1.660 178.120 176.600 -0.234 0.000 0.988 134 E CA 0.994 57.311 56.400 -0.138 0.000 0.811 134 E CB -0.449 29.163 29.700 -0.147 0.000 0.746 134 E HN 0.640 nan 8.360 nan 0.000 0.466 135 L N -1.604 119.440 121.223 -0.298 0.000 2.558 135 L HA 0.238 4.583 4.340 0.010 0.000 0.225 135 L C 1.389 177.976 176.870 -0.471 0.000 1.128 135 L CA 0.407 54.931 54.840 -0.526 0.000 0.868 135 L CB 0.074 41.767 42.059 -0.610 0.000 1.006 135 L HN 0.411 nan 8.230 nan 0.000 0.454 136 G N -0.064 108.568 108.800 -0.280 0.000 2.141 136 G HA2 -0.296 3.670 3.960 0.010 0.000 0.242 136 G HA3 -0.296 3.670 3.960 0.010 0.000 0.242 136 G C 0.163 174.901 174.900 -0.270 0.000 0.982 136 G CA -0.468 44.504 45.100 -0.213 0.000 0.662 136 G HN 0.220 nan 8.290 nan 0.000 0.527 137 F N 2.295 122.176 119.950 -0.114 0.000 2.456 137 F HA 0.353 4.880 4.527 0.000 0.000 0.358 137 F C 1.323 177.133 175.800 0.016 0.000 1.095 137 F CA -0.948 56.973 58.000 -0.131 0.000 1.216 137 F CB 0.585 39.425 39.000 -0.268 0.000 1.125 137 F HN 0.103 nan 8.300 nan 0.000 0.549 138 H N 4.328 123.692 119.070 0.490 0.000 2.767 138 H HA 0.160 4.723 4.556 0.011 0.000 0.316 138 H C -0.698 174.902 175.328 0.453 0.000 1.059 138 H CA -0.032 56.230 56.048 0.355 0.000 1.461 138 H CB 0.232 30.140 29.762 0.243 0.000 1.475 138 H HN 0.672 nan 8.280 nan 0.000 0.531 139 Y N 0.506 120.960 120.300 0.256 0.000 2.597 139 Y HA 0.457 5.014 4.550 0.011 0.000 0.340 139 Y C -1.182 174.760 175.900 0.069 0.000 1.097 139 Y CA -1.243 56.962 58.100 0.175 0.000 1.037 139 Y CB 1.505 40.025 38.460 0.101 0.000 1.305 139 Y HN 0.316 nan 8.280 nan 0.000 0.463 140 N N 0.961 119.695 118.700 0.056 0.000 2.269 140 N HA 0.461 5.207 4.740 0.010 0.000 0.304 140 N C -1.468 173.963 175.510 -0.131 0.000 1.072 140 N CA -0.647 52.332 53.050 -0.118 0.000 0.802 140 N CB 2.395 40.830 38.487 -0.087 0.000 1.348 140 N HN 0.749 nan 8.380 nan 0.000 0.484 141 T N 1.639 116.044 114.554 -0.249 0.000 2.797 141 T HA 0.522 4.878 4.350 0.010 0.000 0.279 141 T C 0.369 174.698 174.700 -0.618 0.000 0.991 141 T CA -0.364 61.470 62.100 -0.444 0.000 0.979 141 T CB 0.826 69.374 68.868 -0.534 0.000 0.943 141 T HN 0.257 nan 8.240 nan 0.000 0.444 142 I N 3.669 123.788 120.570 -0.752 0.000 2.354 142 I HA 0.336 4.512 4.170 0.010 0.000 0.286 142 I C -0.722 175.079 176.117 -0.526 0.000 1.007 142 I CA -0.686 60.234 61.300 -0.632 0.000 1.167 142 I CB 0.783 38.286 38.000 -0.828 0.000 1.320 142 I HN 0.578 nan 8.210 nan 0.000 0.458 143 F N 6.815 126.671 119.950 -0.156 0.000 2.438 143 F HA 0.284 4.819 4.527 0.013 0.000 0.360 143 F C 0.415 176.168 175.800 -0.077 0.000 1.118 143 F CA -0.431 57.505 58.000 -0.106 0.000 1.164 143 F CB 0.452 39.374 39.000 -0.131 0.000 1.131 143 F HN 0.210 nan 8.300 nan 0.000 0.527 144 L N 3.833 125.126 121.223 0.117 0.000 2.410 144 L HA 0.086 4.432 4.340 0.010 0.000 0.273 144 L C 0.298 177.246 176.870 0.130 0.000 1.144 144 L CA -0.150 54.691 54.840 0.002 0.000 0.863 144 L CB 0.306 42.202 42.059 -0.273 0.000 1.140 144 L HN 0.497 nan 8.230 nan 0.000 0.463 145 D N 3.259 123.698 120.400 0.066 0.000 2.468 145 D HA 0.076 4.721 4.640 0.010 0.000 0.218 145 D C 0.809 177.212 176.300 0.172 0.000 1.155 145 D CA -0.245 53.847 54.000 0.154 0.000 0.924 145 D CB 0.485 41.339 40.800 0.090 0.000 1.029 145 D HN 0.251 nan 8.370 nan 0.000 0.515 146 F N 2.019 122.042 119.950 0.120 0.000 2.250 146 F HA -0.113 4.419 4.527 0.009 0.000 0.301 146 F C 2.073 177.944 175.800 0.118 0.000 1.077 146 F CA 0.804 58.830 58.000 0.043 0.000 1.348 146 F CB -0.479 38.395 39.000 -0.209 0.000 1.040 146 F HN 0.427 nan 8.300 nan 0.000 0.509 147 N N 0.402 119.259 118.700 0.262 0.000 2.084 147 N HA -0.143 4.603 4.740 0.010 0.000 0.190 147 N C 1.404 177.002 175.510 0.147 0.000 1.030 147 N CA 0.971 54.122 53.050 0.169 0.000 0.849 147 N CB -0.301 38.257 38.487 0.119 0.000 1.012 147 N HN 0.244 nan 8.380 nan 0.000 0.423 148 L N 0.467 121.769 121.223 0.132 0.000 2.645 148 L HA 0.193 4.538 4.340 0.010 0.000 0.235 148 L C 0.880 177.826 176.870 0.126 0.000 1.150 148 L CA -0.245 54.654 54.840 0.100 0.000 0.911 148 L CB -0.612 41.490 42.059 0.072 0.000 1.077 148 L HN 0.166 nan 8.230 nan 0.000 0.438 149 G N 1.040 109.953 108.800 0.188 0.000 2.366 149 G HA2 -0.288 3.678 3.960 0.010 0.000 0.299 149 G HA3 -0.288 3.678 3.960 0.010 0.000 0.299 149 G C 0.678 175.623 174.900 0.076 0.000 1.020 149 G CA 0.540 45.745 45.100 0.176 0.000 1.026 149 G HN 0.577 nan 8.290 nan 0.000 0.512 150 E N -0.520 119.719 120.200 0.065 0.000 2.208 150 E HA -0.120 4.235 4.350 0.010 0.000 0.193 150 E C 2.110 178.545 176.600 -0.274 0.000 0.988 150 E CA 0.894 57.271 56.400 -0.038 0.000 0.828 150 E CB -0.132 29.528 29.700 -0.068 0.000 0.763 150 E HN 0.928 nan 8.360 nan 0.000 0.478 151 H N 0.189 118.939 119.070 -0.534 0.000 2.559 151 H HA 0.077 4.639 4.556 0.009 0.000 0.273 151 H C 1.260 176.539 175.328 -0.082 0.000 1.000 151 H CA 0.528 56.264 56.048 -0.521 0.000 1.195 151 H CB -0.141 29.235 29.762 -0.643 0.000 1.368 151 H HN 0.042 nan 8.280 nan 0.000 0.592 152 R N 0.645 120.788 120.500 -0.594 0.000 2.317 152 R HA 0.331 4.677 4.340 0.010 0.000 0.208 152 R C 0.528 176.487 176.300 -0.568 0.000 0.914 152 R CA 0.305 56.109 56.100 -0.493 0.000 1.060 152 R CB 0.519 30.579 30.300 -0.401 0.000 1.015 152 R HN 0.222 nan 8.270 nan 0.000 0.498 153 A N 3.002 125.386 122.820 -0.726 0.000 2.548 153 A HA 0.089 4.415 4.320 0.010 0.000 0.247 153 A C -1.305 175.899 177.584 -0.632 0.000 1.067 153 A CA -1.020 50.338 52.037 -1.131 0.000 0.757 153 A CB 0.178 18.773 19.000 -0.676 0.000 0.996 153 A HN 0.029 nan 8.150 nan 0.000 0.504 154 P HA -0.205 nan 4.420 nan 0.000 0.217 154 P C 0.814 177.871 177.300 -0.405 0.000 1.148 154 P CA 1.309 64.191 63.100 -0.364 0.000 0.828 154 P CB 0.228 31.783 31.700 -0.240 0.000 0.783 155 E N -1.268 118.613 120.200 -0.531 0.000 2.204 155 E HA -0.120 4.236 4.350 0.010 0.000 0.194 155 E C 1.852 177.836 176.600 -1.027 0.000 0.989 155 E CA 0.679 56.563 56.400 -0.860 0.000 0.824 155 E CB -0.675 28.269 29.700 -1.259 0.000 0.756 155 E HN 0.323 nan 8.360 nan 0.000 0.477 156 F N 1.142 120.582 119.950 -0.850 0.000 2.219 156 F HA -0.093 4.440 4.527 0.010 0.000 0.294 156 F C 2.124 177.665 175.800 -0.433 0.000 1.086 156 F CA 0.571 58.221 58.000 -0.583 0.000 1.330 156 F CB -0.237 38.503 39.000 -0.434 0.000 1.047 156 F HN -0.244 nan 8.300 nan 0.000 0.495 157 V N 0.557 120.171 119.914 -0.500 0.000 2.392 157 V HA -0.298 3.828 4.120 0.010 0.000 0.249 157 V C 2.629 178.420 176.094 -0.505 0.000 1.059 157 V CA 2.025 64.014 62.300 -0.519 0.000 1.051 157 V CB -1.494 30.128 31.823 -0.335 0.000 0.658 157 V HN 0.564 nan 8.190 nan 0.000 0.455 158 S N -0.572 114.879 115.700 -0.415 0.000 2.447 158 S HA -0.098 4.378 4.470 0.010 0.000 0.233 158 S C 1.832 176.234 174.600 -0.330 0.000 1.006 158 S CA 1.358 59.364 58.200 -0.322 0.000 0.957 158 S CB -0.214 62.837 63.200 -0.249 0.000 0.773 158 S HN 0.338 nan 8.310 nan 0.000 0.507 159 V N 1.819 121.480 119.914 -0.421 0.000 2.379 159 V HA 0.129 4.255 4.120 0.010 0.000 0.243 159 V C 0.974 176.764 176.094 -0.507 0.000 1.035 159 V CA 1.295 63.389 62.300 -0.343 0.000 1.035 159 V CB -0.640 31.017 31.823 -0.276 0.000 0.673 159 V HN 0.596 nan 8.190 nan 0.000 0.457 160 N N -0.448 117.747 118.700 -0.842 0.000 2.573 160 N HA 0.255 5.001 4.740 0.010 0.000 0.262 160 N C -2.259 172.664 175.510 -0.978 0.000 1.029 160 N CA -1.808 50.652 53.050 -0.982 0.000 0.882 160 N CB 2.197 40.204 38.487 -0.801 0.000 1.204 160 N HN -0.054 nan 8.380 nan 0.000 0.519 161 P HA -0.135 nan 4.420 nan 0.000 0.216 161 P C 0.933 177.883 177.300 -0.584 0.000 1.154 161 P CA 1.279 63.913 63.100 -0.777 0.000 0.865 161 P CB 0.266 31.474 31.700 -0.818 0.000 0.789 162 N N -0.851 117.452 118.700 -0.662 0.000 2.550 162 N HA -0.052 4.694 4.740 0.010 0.000 0.186 162 N C 0.245 175.672 175.510 -0.137 0.000 1.110 162 N CA 0.588 53.476 53.050 -0.270 0.000 0.912 162 N CB -0.234 38.202 38.487 -0.084 0.000 0.968 162 N HN -0.129 nan 8.380 nan 0.000 0.448 163 A N 0.603 123.274 122.820 -0.249 0.000 2.745 163 A HA -0.202 4.124 4.320 0.010 0.000 0.296 163 A C -0.318 177.438 177.584 0.288 0.000 1.500 163 A CA 1.013 53.026 52.037 -0.040 0.000 0.766 163 A CB -1.259 17.776 19.000 0.057 0.000 1.030 163 A HN 0.374 nan 8.150 nan 0.000 0.489 164 R N -1.069 119.570 120.500 0.232 0.000 2.807 164 R HA 0.652 4.998 4.340 0.010 0.000 0.276 164 R C 0.069 176.611 176.300 0.402 0.000 0.979 164 R CA -0.012 56.295 56.100 0.344 0.000 0.928 164 R CB 1.854 32.281 30.300 0.213 0.000 1.191 164 R HN 0.808 nan 8.270 nan 0.000 0.471 165 V N -0.414 119.755 119.914 0.426 0.000 2.716 165 V HA 0.636 4.762 4.120 0.010 0.000 0.304 165 V C -1.988 174.260 176.094 0.257 0.000 1.053 165 V CA -1.769 60.758 62.300 0.378 0.000 0.984 165 V CB 1.212 33.273 31.823 0.396 0.000 1.021 165 V HN 0.635 nan 8.190 nan 0.000 0.467 166 P HA 0.679 nan 4.420 nan 0.000 0.282 166 P C -0.948 176.502 177.300 0.250 0.000 1.259 166 P CA -0.475 62.752 63.100 0.212 0.000 0.826 166 P CB 1.909 33.674 31.700 0.108 0.000 1.064 167 A N 1.692 124.693 122.820 0.302 0.000 2.408 167 A HA 0.589 4.915 4.320 0.010 0.000 0.295 167 A C -1.551 176.229 177.584 0.327 0.000 1.040 167 A CA -0.579 51.640 52.037 0.302 0.000 0.707 167 A CB 1.024 20.193 19.000 0.282 0.000 1.235 167 A HN 0.494 nan 8.150 nan 0.000 0.418 168 L N 3.339 124.684 121.223 0.202 0.000 2.346 168 L HA 0.714 5.059 4.340 0.010 0.000 0.276 168 L C -1.111 175.833 176.870 0.124 0.000 1.006 168 L CA -0.518 54.411 54.840 0.150 0.000 0.817 168 L CB 1.445 43.526 42.059 0.038 0.000 1.272 168 L HN 0.568 nan 8.230 nan 0.000 0.421 169 I N 3.809 124.437 120.570 0.096 0.000 2.362 169 I HA 0.274 4.450 4.170 0.010 0.000 0.289 169 I C -0.469 175.474 176.117 -0.290 0.000 0.994 169 I CA -0.409 60.853 61.300 -0.063 0.000 1.158 169 I CB 1.367 39.347 38.000 -0.033 0.000 1.315 169 I HN 0.565 nan 8.210 nan 0.000 0.451 170 D N 6.354 126.609 120.400 -0.242 0.000 2.500 170 D HA 0.106 4.752 4.640 0.010 0.000 0.219 170 D C 1.254 177.336 176.300 -0.363 0.000 1.137 170 D CA -0.258 53.546 54.000 -0.328 0.000 0.946 170 D CB 0.472 41.221 40.800 -0.085 0.000 1.022 170 D HN 0.355 nan 8.370 nan 0.000 0.518 171 H N 2.335 121.255 119.070 -0.251 0.000 2.390 171 H HA -0.124 4.439 4.556 0.011 0.000 0.298 171 H C 1.885 177.115 175.328 -0.164 0.000 1.106 171 H CA 1.440 57.387 56.048 -0.168 0.000 1.297 171 H CB -0.198 29.474 29.762 -0.151 0.000 1.375 171 H HN 0.536 nan 8.280 nan 0.000 0.509 172 G N 0.212 108.929 108.800 -0.138 0.000 2.479 172 G HA2 -0.178 3.788 3.960 0.010 0.000 0.220 172 G HA3 -0.178 3.788 3.960 0.010 0.000 0.220 172 G C 1.066 175.937 174.900 -0.049 0.000 1.115 172 G CA 0.264 45.309 45.100 -0.092 0.000 0.757 172 G HN 0.297 nan 8.290 nan 0.000 0.560 173 M N 1.411 120.979 119.600 -0.053 0.000 3.231 173 M HA 0.218 4.704 4.480 0.010 0.000 0.231 173 M C -0.396 175.901 176.300 -0.005 0.000 1.136 173 M CA -0.392 54.901 55.300 -0.011 0.000 0.990 173 M CB 0.686 33.298 32.600 0.020 0.000 1.291 173 M HN -0.097 nan 8.290 nan 0.000 0.565 174 D N 1.451 121.852 120.400 0.001 0.000 2.708 174 D HA -0.197 4.449 4.640 0.010 0.000 0.236 174 D C -0.409 175.904 176.300 0.022 0.000 1.146 174 D CA 0.902 54.909 54.000 0.012 0.000 0.662 174 D CB -1.299 39.508 40.800 0.011 0.000 1.059 174 D HN 0.632 nan 8.370 nan 0.000 0.428 175 N N -1.623 117.093 118.700 0.027 0.000 2.738 175 N HA -0.237 4.509 4.740 0.010 0.000 0.249 175 N C -0.017 175.496 175.510 0.005 0.000 1.047 175 N CA 0.411 53.481 53.050 0.034 0.000 0.707 175 N CB -1.126 37.427 38.487 0.110 0.000 0.937 175 N HN 0.481 nan 8.380 nan 0.000 0.545 176 L N 0.241 121.445 121.223 -0.032 0.000 2.455 176 L HA 0.248 4.594 4.340 0.010 0.000 0.272 176 L C 0.558 177.403 176.870 -0.042 0.000 1.174 176 L CA 0.232 55.053 54.840 -0.032 0.000 0.869 176 L CB 0.999 43.027 42.059 -0.052 0.000 1.130 176 L HN 0.211 nan 8.230 nan 0.000 0.474 177 S N 5.304 121.008 115.700 0.007 0.000 2.442 177 S HA 0.706 5.182 4.470 0.010 0.000 0.297 177 S C -0.568 174.072 174.600 0.067 0.000 1.131 177 S CA -0.642 57.589 58.200 0.052 0.000 1.092 177 S CB 0.148 63.398 63.200 0.082 0.000 0.998 177 S HN 0.465 nan 8.310 nan 0.000 0.478 178 I N 6.926 127.514 120.570 0.031 0.000 2.389 178 I HA 0.526 4.702 4.170 0.010 0.000 0.288 178 I C -0.059 176.117 176.117 0.098 0.000 0.999 178 I CA -0.597 60.688 61.300 -0.025 0.000 1.129 178 I CB 1.166 39.038 38.000 -0.213 0.000 1.288 178 I HN 0.644 nan 8.210 nan 0.000 0.444 179 W N 4.299 125.558 121.300 -0.067 0.000 2.655 179 W HA 0.741 5.409 4.660 0.014 0.000 0.358 179 W C -0.566 175.933 176.519 -0.034 0.000 1.100 179 W CA -1.028 56.291 57.345 -0.044 0.000 1.195 179 W CB 0.595 30.013 29.460 -0.070 0.000 1.403 179 W HN 0.489 nan 8.180 nan 0.000 0.589 180 E N 0.451 120.722 120.200 0.117 0.000 7.486 180 E HA -0.190 4.166 4.350 0.010 0.000 0.266 180 E C 1.118 177.682 176.600 -0.060 0.000 0.825 180 E CA 0.880 57.268 56.400 -0.021 0.000 1.529 180 E CB -0.957 28.604 29.700 -0.232 0.000 0.910 180 E HN 0.657 nan 8.360 nan 0.000 0.263 181 S N 1.669 117.362 115.700 -0.011 0.000 2.387 181 S HA -0.215 4.261 4.470 0.010 0.000 0.230 181 S C 1.809 176.351 174.600 -0.097 0.000 1.035 181 S CA 1.774 59.958 58.200 -0.026 0.000 1.014 181 S CB -0.207 63.011 63.200 0.031 0.000 0.836 181 S HN 0.677 nan 8.310 nan 0.000 0.466 182 G N 1.562 110.267 108.800 -0.157 0.000 2.421 182 G HA2 0.082 4.048 3.960 0.010 0.000 0.216 182 G HA3 0.082 4.048 3.960 0.010 0.000 0.216 182 G C 1.724 176.484 174.900 -0.234 0.000 1.171 182 G CA 0.910 45.862 45.100 -0.246 0.000 0.775 182 G HN 0.829 nan 8.290 nan 0.000 0.543 183 A N 0.640 123.323 122.820 -0.229 0.000 1.933 183 A HA 0.069 4.395 4.320 0.010 0.000 0.218 183 A C 2.400 179.903 177.584 -0.135 0.000 1.175 183 A CA 1.228 53.146 52.037 -0.198 0.000 0.628 183 A CB -0.338 18.499 19.000 -0.271 0.000 0.814 183 A HN 0.391 nan 8.150 nan 0.000 0.444 184 I N -0.138 120.356 120.570 -0.127 0.000 2.226 184 I HA -0.264 3.912 4.170 0.010 0.000 0.245 184 I C 2.307 178.378 176.117 -0.077 0.000 1.100 184 I CA 1.089 62.339 61.300 -0.084 0.000 1.374 184 I CB -0.340 37.615 38.000 -0.075 0.000 1.057 184 I HN 0.298 nan 8.210 nan 0.000 0.413 185 L N 0.117 121.269 121.223 -0.119 0.000 2.083 185 L HA -0.206 4.140 4.340 0.010 0.000 0.209 185 L C 2.545 179.283 176.870 -0.220 0.000 1.083 185 L CA 1.345 56.094 54.840 -0.150 0.000 0.752 185 L CB -0.598 41.374 42.059 -0.146 0.000 0.899 185 L HN 0.314 nan 8.230 nan 0.000 0.433 186 L N -1.004 120.083 121.223 -0.228 0.000 2.093 186 L HA -0.236 4.109 4.340 0.010 0.000 0.208 186 L C 2.756 179.486 176.870 -0.232 0.000 1.085 186 L CA 1.071 55.720 54.840 -0.318 0.000 0.755 186 L CB -0.824 41.112 42.059 -0.205 0.000 0.904 186 L HN 0.405 nan 8.230 nan 0.000 0.435 187 H N 0.764 119.724 119.070 -0.184 0.000 2.353 187 H HA -0.141 4.437 4.556 0.037 0.000 0.300 187 H C 2.262 177.528 175.328 -0.103 0.000 1.090 187 H CA 1.582 57.559 56.048 -0.119 0.000 1.327 187 H CB 0.192 29.896 29.762 -0.097 0.000 1.383 187 H HN 0.281 nan 8.280 nan 0.000 0.508 188 L N 0.705 121.876 121.223 -0.085 0.000 2.027 188 L HA -0.146 4.200 4.340 0.010 0.000 0.206 188 L C 3.026 179.901 176.870 0.008 0.000 1.074 188 L CA 1.247 56.064 54.840 -0.037 0.000 0.745 188 L CB -0.442 41.609 42.059 -0.014 0.000 0.898 188 L HN 0.194 nan 8.230 nan 0.000 0.433 189 V N -3.063 116.734 119.914 -0.194 0.000 2.427 189 V HA -0.166 3.959 4.120 0.010 0.000 0.248 189 V C 1.876 177.854 176.094 -0.192 0.000 1.051 189 V CA 1.981 64.115 62.300 -0.277 0.000 1.048 189 V CB -0.969 30.430 31.823 -0.707 0.000 0.666 189 V HN 0.368 nan 8.190 nan 0.000 0.456 190 N N 0.784 119.327 118.700 -0.261 0.000 2.106 190 N HA -0.124 4.621 4.740 0.010 0.000 0.188 190 N C 1.896 177.446 175.510 0.067 0.000 1.029 190 N CA 1.718 54.755 53.050 -0.021 0.000 0.848 190 N CB -0.327 38.123 38.487 -0.062 0.000 1.007 190 N HN 0.565 nan 8.380 nan 0.000 0.423 191 K N -0.506 119.866 120.400 -0.047 0.000 2.057 191 K HA -0.187 4.139 4.320 0.010 0.000 0.207 191 K C 1.912 178.632 176.600 0.200 0.000 1.049 191 K CA 1.064 57.358 56.287 0.011 0.000 0.931 191 K CB -0.189 32.245 32.500 -0.110 0.000 0.714 191 K HN 0.235 nan 8.250 nan 0.000 0.440 192 Y N -0.091 120.333 120.300 0.207 0.000 2.114 192 Y HA -0.323 4.232 4.550 0.009 0.000 0.284 192 Y C 2.224 178.215 175.900 0.151 0.000 1.143 192 Y CA 2.036 60.236 58.100 0.167 0.000 1.135 192 Y CB -0.446 38.034 38.460 0.033 0.000 0.980 192 Y HN 0.187 nan 8.280 nan 0.000 0.499 193 Y N 1.485 121.949 120.300 0.273 0.000 2.165 193 Y HA -0.258 4.299 4.550 0.012 0.000 0.286 193 Y C 2.495 178.446 175.900 0.084 0.000 1.155 193 Y CA 2.240 60.469 58.100 0.215 0.000 1.164 193 Y CB -0.664 37.988 38.460 0.321 0.000 0.978 193 Y HN 0.161 nan 8.280 nan 0.000 0.513 194 K N 0.157 120.525 120.400 -0.053 0.000 2.097 194 K HA -0.197 4.129 4.320 0.010 0.000 0.206 194 K C 1.907 178.406 176.600 -0.169 0.000 1.049 194 K CA 1.922 58.104 56.287 -0.176 0.000 0.933 194 K CB -0.138 32.334 32.500 -0.046 0.000 0.717 194 K HN 0.492 nan 8.250 nan 0.000 0.442 195 E N -0.813 119.310 120.200 -0.128 0.000 2.112 195 E HA -0.098 4.258 4.350 0.010 0.000 0.190 195 E C 1.772 178.252 176.600 -0.200 0.000 0.979 195 E CA 1.632 57.948 56.400 -0.139 0.000 0.814 195 E CB 0.255 29.894 29.700 -0.101 0.000 0.762 195 E HN 0.510 nan 8.360 nan 0.000 0.460 196 T N -4.127 110.256 114.554 -0.286 0.000 2.990 196 T HA 0.283 4.639 4.350 0.010 0.000 0.249 196 T C 1.590 176.212 174.700 -0.130 0.000 1.039 196 T CA 0.544 62.497 62.100 -0.245 0.000 1.036 196 T CB 0.927 69.549 68.868 -0.409 0.000 0.994 196 T HN 0.255 nan 8.240 nan 0.000 0.489 197 G N 1.664 110.369 108.800 -0.158 0.000 2.199 197 G HA2 -0.257 3.709 3.960 0.010 0.000 0.254 197 G HA3 -0.257 3.709 3.960 0.010 0.000 0.254 197 G C -0.051 174.970 174.900 0.202 0.000 0.982 197 G CA 0.079 45.108 45.100 -0.119 0.000 0.632 197 G HN 0.865 nan 8.290 nan 0.000 0.529 198 N N 1.177 120.043 118.700 0.276 0.000 2.444 198 N HA 0.539 5.285 4.740 0.010 0.000 0.262 198 N C -2.119 173.697 175.510 0.510 0.000 0.974 198 N CA -2.272 50.988 53.050 0.350 0.000 0.933 198 N CB 1.913 40.554 38.487 0.257 0.000 1.137 198 N HN 0.042 nan 8.380 nan 0.000 0.498 199 P HA 0.049 nan 4.420 nan 0.000 0.231 199 P C -0.111 177.281 177.300 0.153 0.000 1.756 199 P CA -0.057 63.156 63.100 0.189 0.000 0.990 199 P CB -0.123 31.435 31.700 -0.236 0.000 1.973 200 L N 2.486 123.784 121.223 0.126 0.000 2.540 200 L HA -0.025 4.321 4.340 0.010 0.000 0.276 200 L C 1.516 178.322 176.870 -0.107 0.000 1.212 200 L CA 0.201 54.969 54.840 -0.121 0.000 0.893 200 L CB -0.081 41.673 42.059 -0.508 0.000 1.138 200 L HN 0.285 nan 8.230 nan 0.000 0.491 201 L N 3.406 124.562 121.223 -0.111 0.000 4.555 201 L HA -0.321 4.025 4.340 0.010 0.000 0.431 201 L C 0.282 177.229 176.870 0.129 0.000 1.136 201 L CA 0.870 55.666 54.840 -0.075 0.000 0.972 201 L CB -1.679 40.294 42.059 -0.144 0.000 1.999 201 L HN 0.756 nan 8.230 nan 0.000 0.900 202 W N -1.196 120.028 121.300 -0.127 0.000 4.015 202 W HA 0.603 5.262 4.660 -0.002 0.000 0.390 202 W C -0.298 176.146 176.519 -0.125 0.000 1.178 202 W CA 0.106 57.388 57.345 -0.104 0.000 0.972 202 W CB 1.680 31.080 29.460 -0.101 0.000 1.819 202 W HN -0.190 nan 8.180 nan 0.000 0.630 203 S N 0.248 115.600 115.700 -0.580 0.000 2.543 203 S HA 0.122 4.598 4.470 0.010 0.000 0.274 203 S C -0.651 173.432 174.600 -0.861 0.000 1.149 203 S CA -0.216 57.622 58.200 -0.604 0.000 0.866 203 S CB 1.147 64.043 63.200 -0.505 0.000 1.111 203 S HN 0.467 nan 8.310 nan 0.000 0.457 204 D N 1.306 121.361 120.400 -0.575 0.000 2.349 204 D HA 0.165 4.811 4.640 0.010 0.000 0.214 204 D C 0.049 176.168 176.300 -0.301 0.000 1.063 204 D CA -0.020 53.667 54.000 -0.521 0.000 0.847 204 D CB -0.115 40.500 40.800 -0.308 0.000 0.933 204 D HN 0.445 nan 8.370 nan 0.000 0.513 205 D N 0.155 120.370 120.400 -0.308 0.000 2.274 205 D HA 0.094 4.740 4.640 0.010 0.000 0.239 205 D C 1.133 177.293 176.300 -0.232 0.000 1.104 205 D CA -0.677 53.200 54.000 -0.204 0.000 0.840 205 D CB 1.140 41.846 40.800 -0.157 0.000 1.100 205 D HN -0.139 nan 8.370 nan 0.000 0.477 206 L N 4.917 126.047 121.223 -0.155 0.000 2.043 206 L HA -0.109 4.237 4.340 0.010 0.000 0.212 206 L C 1.984 178.785 176.870 -0.115 0.000 1.075 206 L CA 2.466 57.230 54.840 -0.127 0.000 0.752 206 L CB -0.763 41.258 42.059 -0.062 0.000 0.891 206 L HN 0.626 nan 8.230 nan 0.000 0.432 207 A N -1.081 121.684 122.820 -0.091 0.000 1.902 207 A HA -0.219 4.107 4.320 0.010 0.000 0.217 207 A C 2.023 179.563 177.584 -0.074 0.000 1.181 207 A CA 1.873 53.870 52.037 -0.065 0.000 0.623 207 A CB -0.806 18.166 19.000 -0.048 0.000 0.818 207 A HN 0.517 nan 8.150 nan 0.000 0.443 208 D N -0.471 119.859 120.400 -0.116 0.000 2.117 208 D HA -0.132 4.513 4.640 0.010 0.000 0.197 208 D C 2.233 178.433 176.300 -0.167 0.000 0.987 208 D CA 1.386 55.314 54.000 -0.121 0.000 0.829 208 D CB -0.425 40.273 40.800 -0.171 0.000 0.961 208 D HN 0.603 nan 8.370 nan 0.000 0.460 209 Q N 0.265 119.867 119.800 -0.331 0.000 2.096 209 Q HA -0.147 4.199 4.340 0.010 0.000 0.204 209 Q C 2.263 178.231 176.000 -0.053 0.000 0.982 209 Q CA 1.792 57.325 55.803 -0.449 0.000 0.850 209 Q CB -0.169 28.215 28.738 -0.590 0.000 0.901 209 Q HN 0.308 nan 8.270 nan 0.000 0.422 210 S N 0.230 115.916 115.700 -0.024 0.000 2.382 210 S HA -0.183 4.293 4.470 0.010 0.000 0.228 210 S C 1.878 176.521 174.600 0.071 0.000 1.027 210 S CA 0.838 59.063 58.200 0.041 0.000 0.991 210 S CB -0.092 63.109 63.200 0.001 0.000 0.823 210 S HN 0.229 nan 8.310 nan 0.000 0.469 211 Q N 1.221 121.061 119.800 0.067 0.000 2.079 211 Q HA 0.167 4.513 4.340 0.010 0.000 0.200 211 Q C 2.343 178.511 176.000 0.280 0.000 0.974 211 Q CA 1.269 57.149 55.803 0.129 0.000 0.840 211 Q CB -0.652 28.175 28.738 0.149 0.000 0.898 211 Q HN 0.652 nan 8.270 nan 0.000 0.430 212 I N 0.986 121.724 120.570 0.279 0.000 2.226 212 I HA -0.305 3.871 4.170 0.010 0.000 0.245 212 I C 1.810 178.182 176.117 0.425 0.000 1.100 212 I CA 1.090 62.632 61.300 0.402 0.000 1.374 212 I CB -0.347 37.905 38.000 0.420 0.000 1.057 212 I HN 0.293 nan 8.210 nan 0.000 0.413 213 N N 0.663 119.590 118.700 0.379 0.000 2.166 213 N HA -0.170 4.576 4.740 0.010 0.000 0.186 213 N C 1.988 177.740 175.510 0.404 0.000 1.019 213 N CA 1.073 54.367 53.050 0.406 0.000 0.856 213 N CB -0.158 38.567 38.487 0.396 0.000 0.993 213 N HN 0.343 nan 8.380 nan 0.000 0.426 214 A N 0.824 123.778 122.820 0.223 0.000 1.865 214 A HA -0.163 4.163 4.320 0.010 0.000 0.217 214 A C 1.732 179.385 177.584 0.114 0.000 1.191 214 A CA 1.251 53.322 52.037 0.056 0.000 0.623 214 A CB -1.142 17.739 19.000 -0.198 0.000 0.826 214 A HN 0.451 nan 8.150 nan 0.000 0.444 215 W N -0.787 120.677 121.300 0.274 0.000 2.374 215 W HA -0.056 4.608 4.660 0.007 0.000 0.288 215 W C 2.022 178.751 176.519 0.349 0.000 1.218 215 W CA 0.805 58.379 57.345 0.382 0.000 1.245 215 W CB -0.325 29.358 29.460 0.371 0.000 1.126 215 W HN 0.380 nan 8.180 nan 0.000 0.545 216 L N -0.762 120.728 121.223 0.445 0.000 1.994 216 L HA -0.124 4.221 4.340 0.010 0.000 0.208 216 L C 2.058 178.966 176.870 0.062 0.000 1.071 216 L CA 1.891 56.842 54.840 0.185 0.000 0.745 216 L CB -1.250 40.859 42.059 0.083 0.000 0.892 216 L HN -0.056 nan 8.230 nan 0.000 0.431 217 F N -1.544 118.476 119.950 0.117 0.000 2.186 217 F HA -0.227 4.304 4.527 0.007 0.000 0.299 217 F C 2.281 178.147 175.800 0.110 0.000 1.090 217 F CA 1.671 59.714 58.000 0.071 0.000 1.307 217 F CB -0.580 38.452 39.000 0.054 0.000 1.019 217 F HN 0.179 nan 8.300 nan 0.000 0.489 218 F N 1.002 121.053 119.950 0.169 0.000 2.126 218 F HA -0.236 4.295 4.527 0.008 0.000 0.299 218 F C 2.553 178.379 175.800 0.044 0.000 1.096 218 F CA 1.703 59.761 58.000 0.096 0.000 1.255 218 F CB -0.836 38.215 39.000 0.084 0.000 0.997 218 F HN -0.045 nan 8.300 nan 0.000 0.479 219 Q N 0.281 119.994 119.800 -0.144 0.000 2.046 219 Q HA -0.166 4.180 4.340 0.010 0.000 0.200 219 Q C 2.302 178.064 176.000 -0.395 0.000 0.975 219 Q CA 2.719 58.182 55.803 -0.566 0.000 0.836 219 Q CB -0.684 27.511 28.738 -0.906 0.000 0.896 219 Q HN 0.574 nan 8.270 nan 0.000 0.428 220 T N -1.865 112.534 114.554 -0.258 0.000 2.951 220 T HA -0.059 4.297 4.350 0.010 0.000 0.268 220 T C 1.968 176.568 174.700 -0.167 0.000 1.073 220 T CA 1.631 63.592 62.100 -0.232 0.000 1.134 220 T CB -0.239 68.507 68.868 -0.204 0.000 0.884 220 T HN 0.295 nan 8.240 nan 0.000 0.479 221 S N 0.123 115.783 115.700 -0.068 0.000 2.497 221 S HA 0.403 4.879 4.470 0.010 0.000 0.221 221 S C 2.125 176.711 174.600 -0.022 0.000 1.037 221 S CA 0.306 58.505 58.200 -0.003 0.000 0.920 221 S CB -0.257 63.015 63.200 0.120 0.000 0.800 221 S HN 0.598 nan 8.310 nan 0.000 0.505 222 G N -0.508 108.257 108.800 -0.059 0.000 2.944 222 G HA2 0.218 4.184 3.960 0.010 0.000 0.220 222 G HA3 0.218 4.184 3.960 0.010 0.000 0.220 222 G C 1.029 175.829 174.900 -0.166 0.000 1.100 222 G CA -0.020 45.046 45.100 -0.056 0.000 0.780 222 G HN 0.570 nan 8.290 nan 0.000 0.539 223 H N 0.038 118.842 119.070 -0.443 0.000 2.332 223 H HA 0.272 4.833 4.556 0.009 0.000 0.316 223 H C 2.765 177.802 175.328 -0.485 0.000 1.069 223 H CA 0.761 56.531 56.048 -0.464 0.000 1.484 223 H CB 0.371 29.770 29.762 -0.605 0.000 1.496 223 H HN 0.175 nan 8.280 nan 0.000 0.623 224 A N 1.741 124.063 122.820 -0.831 0.000 1.873 224 A HA -0.119 4.206 4.320 0.010 0.000 0.218 224 A C -0.285 176.831 177.584 -0.779 0.000 1.193 224 A CA 1.880 53.093 52.037 -1.373 0.000 0.629 224 A CB -1.581 16.543 19.000 -1.460 0.000 0.826 224 A HN 0.428 nan 8.150 nan 0.000 0.447 225 P HA -0.159 nan 4.420 nan 0.000 0.216 225 P C 1.631 178.823 177.300 -0.180 0.000 1.150 225 P CA 1.275 64.234 63.100 -0.235 0.000 0.837 225 P CB -0.132 31.486 31.700 -0.136 0.000 0.786 226 M N -1.696 117.824 119.600 -0.134 0.000 2.175 226 M HA -0.059 4.427 4.480 0.010 0.000 0.264 226 M C 2.188 178.487 176.300 -0.001 0.000 1.063 226 M CA 1.450 56.756 55.300 0.009 0.000 1.119 226 M CB -1.358 31.310 32.600 0.114 0.000 1.377 226 M HN -0.002 nan 8.290 nan 0.000 0.415 227 I N -0.127 120.392 120.570 -0.085 0.000 2.226 227 I HA -0.189 3.987 4.170 0.010 0.000 0.245 227 I C 2.592 178.765 176.117 0.095 0.000 1.100 227 I CA 1.349 62.671 61.300 0.037 0.000 1.374 227 I CB -0.948 37.077 38.000 0.042 0.000 1.057 227 I HN 0.316 nan 8.210 nan 0.000 0.413 228 G N 0.231 109.050 108.800 0.031 0.000 2.446 228 G HA2 -0.245 3.721 3.960 0.010 0.000 0.217 228 G HA3 -0.245 3.721 3.960 0.010 0.000 0.217 228 G C 1.547 176.458 174.900 0.019 0.000 1.168 228 G CA 0.508 45.659 45.100 0.086 0.000 0.771 228 G HN 0.285 nan 8.290 nan 0.000 0.551 229 Q N 0.640 120.348 119.800 -0.153 0.000 2.119 229 Q HA 0.072 4.418 4.340 0.010 0.000 0.201 229 Q C 2.889 178.847 176.000 -0.070 0.000 0.972 229 Q CA 1.318 56.923 55.803 -0.330 0.000 0.847 229 Q CB -0.945 27.130 28.738 -1.106 0.000 0.903 229 Q HN 0.452 nan 8.270 nan 0.000 0.433 230 A N 0.913 123.761 122.820 0.047 0.000 1.877 230 A HA -0.140 4.186 4.320 0.010 0.000 0.216 230 A C 2.281 179.959 177.584 0.156 0.000 1.186 230 A CA 1.205 53.370 52.037 0.213 0.000 0.620 230 A CB -0.802 18.330 19.000 0.220 0.000 0.822 230 A HN 0.319 nan 8.150 nan 0.000 0.443 231 L N -1.587 119.736 121.223 0.167 0.000 2.046 231 L HA -0.226 4.120 4.340 0.010 0.000 0.208 231 L C 2.651 179.591 176.870 0.117 0.000 1.077 231 L CA 1.887 56.848 54.840 0.202 0.000 0.747 231 L CB -0.628 41.609 42.059 0.296 0.000 0.896 231 L HN 0.686 nan 8.230 nan 0.000 0.432 232 H N -0.304 118.802 119.070 0.060 0.000 2.293 232 H HA -0.199 4.363 4.556 0.010 0.000 0.300 232 H C 1.984 177.231 175.328 -0.134 0.000 1.082 232 H CA 2.001 58.049 56.048 -0.001 0.000 1.308 232 H CB -0.226 29.416 29.762 -0.200 0.000 1.375 232 H HN 0.195 nan 8.280 nan 0.000 0.495 233 F N -0.192 119.730 119.950 -0.047 0.000 2.407 233 F HA 0.007 4.540 4.527 0.010 0.000 0.299 233 F C 2.800 178.487 175.800 -0.188 0.000 1.097 233 F CA 0.990 58.913 58.000 -0.128 0.000 1.422 233 F CB -0.043 38.938 39.000 -0.032 0.000 1.067 233 F HN 0.126 nan 8.300 nan 0.000 0.539 234 R N -0.871 119.557 120.500 -0.119 0.000 2.093 234 R HA -0.102 4.244 4.340 0.010 0.000 0.224 234 R C 1.025 176.922 176.300 -0.673 0.000 1.101 234 R CA 1.702 57.547 56.100 -0.424 0.000 0.979 234 R CB -0.133 29.799 30.300 -0.614 0.000 0.877 234 R HN 0.325 nan 8.270 nan 0.000 0.441 235 Y N -2.930 117.098 120.300 -0.453 0.000 2.494 235 Y HA 0.256 4.811 4.550 0.010 0.000 0.271 235 Y C 0.721 176.219 175.900 -0.670 0.000 1.113 235 Y CA -0.449 57.239 58.100 -0.687 0.000 1.240 235 Y CB 0.677 38.434 38.460 -1.171 0.000 1.268 235 Y HN -0.082 nan 8.280 nan 0.000 0.510 236 F N -1.484 118.442 119.950 -0.041 0.000 2.682 236 F HA 0.212 4.745 4.527 0.010 0.000 0.308 236 F C 0.926 176.533 175.800 -0.321 0.000 1.093 236 F CA -0.320 57.592 58.000 -0.147 0.000 1.244 236 F CB 0.190 39.143 39.000 -0.078 0.000 1.052 236 F HN 0.031 nan 8.300 nan 0.000 0.573 237 H N 1.137 119.941 119.070 -0.442 0.000 2.615 237 H HA 0.039 4.601 4.556 0.010 0.000 0.363 237 H C 1.292 176.590 175.328 -0.050 0.000 1.148 237 H CA 0.459 56.305 56.048 -0.338 0.000 1.401 237 H CB 1.631 31.240 29.762 -0.256 0.000 1.461 237 H HN 0.173 nan 8.280 nan 0.000 0.588 238 S N 2.422 117.837 115.700 -0.475 0.000 2.584 238 S HA -0.069 4.407 4.470 0.010 0.000 0.240 238 S C 0.623 175.158 174.600 -0.110 0.000 0.975 238 S CA 0.450 58.502 58.200 -0.247 0.000 0.949 238 S CB 0.140 63.183 63.200 -0.262 0.000 0.761 238 S HN 0.671 nan 8.310 nan 0.000 0.536 239 Q N -0.063 119.742 119.800 0.008 0.000 2.479 239 Q HA 0.338 4.683 4.340 0.010 0.000 0.276 239 Q C -1.956 174.184 176.000 0.233 0.000 0.989 239 Q CA -0.665 55.221 55.803 0.138 0.000 0.864 239 Q CB 1.240 30.077 28.738 0.165 0.000 1.444 239 Q HN 0.191 nan 8.270 nan 0.000 0.388 240 K N 3.223 123.701 120.400 0.130 0.000 2.276 240 K HA 0.472 4.798 4.320 0.010 0.000 0.285 240 K C -0.728 175.924 176.600 0.087 0.000 1.062 240 K CA -0.009 56.336 56.287 0.096 0.000 0.918 240 K CB 0.585 33.108 32.500 0.039 0.000 1.055 240 K HN 0.425 nan 8.250 nan 0.000 0.477 241 I N 2.696 123.314 120.570 0.079 0.000 2.503 241 I HA 0.125 4.301 4.170 0.010 0.000 0.282 241 I C 0.863 176.957 176.117 -0.038 0.000 1.059 241 I CA -0.400 60.910 61.300 0.016 0.000 1.081 241 I CB 1.827 39.827 38.000 0.000 0.000 1.210 241 I HN 0.672 nan 8.210 nan 0.000 0.450 242 A N 3.916 126.715 122.820 -0.035 0.000 1.940 242 A HA -0.181 4.144 4.320 0.010 0.000 0.219 242 A C 2.350 179.889 177.584 -0.075 0.000 1.176 242 A CA 2.334 54.343 52.037 -0.047 0.000 0.631 242 A CB -0.428 18.552 19.000 -0.034 0.000 0.814 242 A HN 0.785 nan 8.150 nan 0.000 0.446 243 S N -0.006 115.639 115.700 -0.093 0.000 2.402 243 S HA 0.074 4.550 4.470 0.010 0.000 0.229 243 S C 2.034 176.517 174.600 -0.195 0.000 1.021 243 S CA 1.250 59.377 58.200 -0.121 0.000 0.974 243 S CB -0.568 62.568 63.200 -0.108 0.000 0.800 243 S HN 0.859 nan 8.310 nan 0.000 0.484 244 A N 1.453 124.110 122.820 -0.272 0.000 1.897 244 A HA 0.181 4.507 4.320 0.010 0.000 0.215 244 A C 2.391 179.830 177.584 -0.242 0.000 1.181 244 A CA 1.310 53.059 52.037 -0.480 0.000 0.620 244 A CB -0.983 17.401 19.000 -1.028 0.000 0.821 244 A HN 0.428 nan 8.150 nan 0.000 0.443 245 V N 0.176 120.032 119.914 -0.097 0.000 2.343 245 V HA -0.253 3.873 4.120 0.010 0.000 0.247 245 V C 2.496 178.609 176.094 0.030 0.000 1.051 245 V CA 2.245 64.576 62.300 0.052 0.000 1.036 245 V CB -0.672 31.157 31.823 0.010 0.000 0.654 245 V HN 0.747 nan 8.190 nan 0.000 0.451 246 E N 0.384 120.558 120.200 -0.042 0.000 2.106 246 E HA -0.265 4.090 4.350 0.010 0.000 0.192 246 E C 2.450 179.000 176.600 -0.084 0.000 0.984 246 E CA 1.242 57.616 56.400 -0.044 0.000 0.806 246 E CB -0.088 29.578 29.700 -0.057 0.000 0.750 246 E HN 0.514 nan 8.360 nan 0.000 0.458 247 R N -0.481 119.900 120.500 -0.200 0.000 2.083 247 R HA -0.200 4.146 4.340 0.010 0.000 0.237 247 R C 1.919 177.985 176.300 -0.392 0.000 1.137 247 R CA 1.940 57.822 56.100 -0.364 0.000 0.951 247 R CB -0.359 29.569 30.300 -0.621 0.000 0.851 247 R HN 0.285 nan 8.270 nan 0.000 0.434 248 Y N 0.174 120.484 120.300 0.017 0.000 2.337 248 Y HA -0.085 4.471 4.550 0.010 0.000 0.293 248 Y C 2.791 178.741 175.900 0.083 0.000 1.123 248 Y CA 1.417 59.555 58.100 0.063 0.000 1.201 248 Y CB -0.153 38.369 38.460 0.103 0.000 1.011 248 Y HN 0.314 nan 8.280 nan 0.000 0.545 249 T N -2.801 111.862 114.554 0.182 0.000 2.857 249 T HA -0.143 4.213 4.350 0.010 0.000 0.266 249 T C 1.394 176.183 174.700 0.148 0.000 1.048 249 T CA 1.484 63.682 62.100 0.163 0.000 1.139 249 T CB -0.332 68.607 68.868 0.117 0.000 0.874 249 T HN 0.114 nan 8.240 nan 0.000 0.455 250 D N 1.278 121.734 120.400 0.093 0.000 2.117 250 D HA -0.060 4.586 4.640 0.010 0.000 0.197 250 D C 2.181 178.550 176.300 0.115 0.000 0.987 250 D CA 1.384 55.436 54.000 0.087 0.000 0.829 250 D CB -0.387 40.429 40.800 0.028 0.000 0.961 250 D HN 0.522 nan 8.370 nan 0.000 0.460 251 E N 0.555 120.813 120.200 0.097 0.000 2.072 251 E HA -0.108 4.248 4.350 0.010 0.000 0.191 251 E C 2.021 178.727 176.600 0.178 0.000 0.985 251 E CA 0.695 57.168 56.400 0.121 0.000 0.801 251 E CB -0.266 29.498 29.700 0.107 0.000 0.750 251 E HN 0.032 nan 8.360 nan 0.000 0.452 252 V N 0.913 120.957 119.914 0.215 0.000 2.343 252 V HA -0.244 3.882 4.120 0.010 0.000 0.247 252 V C 2.491 178.793 176.094 0.346 0.000 1.051 252 V CA 2.229 64.697 62.300 0.280 0.000 1.036 252 V CB -0.509 31.498 31.823 0.306 0.000 0.654 252 V HN 0.254 nan 8.190 nan 0.000 0.451 253 R N -0.538 120.150 120.500 0.313 0.000 2.120 253 R HA -0.139 4.207 4.340 0.010 0.000 0.234 253 R C 2.549 179.027 176.300 0.297 0.000 1.123 253 R CA 1.399 57.720 56.100 0.369 0.000 0.975 253 R CB -0.325 30.198 30.300 0.372 0.000 0.866 253 R HN 0.427 nan 8.270 nan 0.000 0.446 254 R N 0.570 121.206 120.500 0.227 0.000 2.092 254 R HA -0.091 4.255 4.340 0.010 0.000 0.231 254 R C 2.007 178.417 176.300 0.183 0.000 1.119 254 R CA 1.141 57.356 56.100 0.192 0.000 0.970 254 R CB -0.035 30.357 30.300 0.154 0.000 0.864 254 R HN 0.047 nan 8.270 nan 0.000 0.440 255 V N 0.182 120.201 119.914 0.175 0.000 2.307 255 V HA -0.248 3.878 4.120 0.010 0.000 0.245 255 V C 1.801 177.883 176.094 -0.020 0.000 1.045 255 V CA 1.682 64.078 62.300 0.160 0.000 1.024 255 V CB -0.612 31.213 31.823 0.002 0.000 0.651 255 V HN 0.350 nan 8.190 nan 0.000 0.449 256 Y N 1.165 121.382 120.300 -0.137 0.000 2.274 256 Y HA -0.112 4.444 4.550 0.011 0.000 0.290 256 Y C 2.491 178.078 175.900 -0.523 0.000 1.145 256 Y CA 1.449 59.236 58.100 -0.523 0.000 1.203 256 Y CB -0.778 37.000 38.460 -1.137 0.000 0.984 256 Y HN 0.297 nan 8.280 nan 0.000 0.533 257 G N -0.820 107.925 108.800 -0.093 0.000 2.422 257 G HA2 -0.214 3.752 3.960 0.010 0.000 0.218 257 G HA3 -0.214 3.752 3.960 0.010 0.000 0.218 257 G C 1.730 176.704 174.900 0.123 0.000 1.146 257 G CA 1.261 46.467 45.100 0.177 0.000 0.769 257 G HN 0.280 nan 8.290 nan 0.000 0.547 258 V N 0.443 120.432 119.914 0.126 0.000 2.358 258 V HA -0.148 3.978 4.120 0.010 0.000 0.246 258 V C 3.002 179.186 176.094 0.151 0.000 1.047 258 V CA 1.415 63.806 62.300 0.153 0.000 1.035 258 V CB -0.286 31.659 31.823 0.205 0.000 0.658 258 V HN 0.249 nan 8.190 nan 0.000 0.452 259 V N 0.038 119.986 119.914 0.056 0.000 2.307 259 V HA -0.248 3.878 4.120 0.010 0.000 0.245 259 V C 2.545 178.464 176.094 -0.292 0.000 1.045 259 V CA 2.208 64.356 62.300 -0.254 0.000 1.024 259 V CB -0.604 30.858 31.823 -0.601 0.000 0.651 259 V HN 0.614 nan 8.190 nan 0.000 0.449 260 E N 0.337 120.460 120.200 -0.129 0.000 2.049 260 E HA -0.298 4.058 4.350 0.010 0.000 0.198 260 E C 2.193 178.784 176.600 -0.015 0.000 1.007 260 E CA 2.302 58.697 56.400 -0.009 0.000 0.809 260 E CB -0.447 29.409 29.700 0.260 0.000 0.749 260 E HN 0.510 nan 8.360 nan 0.000 0.450 261 M N -0.467 119.153 119.600 0.033 0.000 2.108 261 M HA -0.178 4.308 4.480 0.010 0.000 0.261 261 M C 2.122 178.419 176.300 -0.005 0.000 1.066 261 M CA 2.065 57.386 55.300 0.035 0.000 1.107 261 M CB -0.186 32.451 32.600 0.061 0.000 1.356 261 M HN 0.238 nan 8.290 nan 0.000 0.406 262 A N 0.571 123.379 122.820 -0.019 0.000 1.883 262 A HA -0.161 4.165 4.320 0.010 0.000 0.217 262 A C 1.992 179.488 177.584 -0.147 0.000 1.186 262 A CA 1.682 53.699 52.037 -0.035 0.000 0.624 262 A CB -1.080 17.932 19.000 0.020 0.000 0.822 262 A HN 0.601 nan 8.150 nan 0.000 0.444 263 L N -0.828 120.231 121.223 -0.274 0.000 2.083 263 L HA -0.184 4.162 4.340 0.010 0.000 0.209 263 L C 3.079 179.856 176.870 -0.154 0.000 1.083 263 L CA 0.982 55.639 54.840 -0.305 0.000 0.752 263 L CB -0.549 41.241 42.059 -0.449 0.000 0.899 263 L HN 0.440 nan 8.230 nan 0.000 0.433 264 A N -0.181 122.586 122.820 -0.088 0.000 1.933 264 A HA -0.268 4.058 4.320 0.010 0.000 0.218 264 A C 2.277 179.857 177.584 -0.007 0.000 1.175 264 A CA 1.915 53.941 52.037 -0.019 0.000 0.628 264 A CB -0.493 18.519 19.000 0.020 0.000 0.814 264 A HN 0.492 nan 8.150 nan 0.000 0.444 265 E N -0.453 119.737 120.200 -0.016 0.000 2.051 265 E HA -0.215 4.141 4.350 0.010 0.000 0.192 265 E C 2.183 178.778 176.600 -0.008 0.000 0.991 265 E CA 0.978 57.377 56.400 -0.001 0.000 0.799 265 E CB -0.065 29.638 29.700 0.005 0.000 0.748 265 E HN 0.426 nan 8.360 nan 0.000 0.449 266 R N 0.361 120.840 120.500 -0.036 0.000 2.096 266 R HA -0.132 4.214 4.340 0.010 0.000 0.235 266 R C 2.427 178.714 176.300 -0.021 0.000 1.127 266 R CA 1.324 57.403 56.100 -0.035 0.000 0.968 266 R CB -0.644 29.609 30.300 -0.077 0.000 0.861 266 R HN 0.122 nan 8.270 nan 0.000 0.440 267 R N 1.699 122.184 120.500 -0.024 0.000 2.073 267 R HA -0.125 4.221 4.340 0.010 0.000 0.234 267 R C 2.096 178.427 176.300 0.051 0.000 1.134 267 R CA 1.964 58.072 56.100 0.014 0.000 0.952 267 R CB -0.428 29.884 30.300 0.021 0.000 0.850 267 R HN 0.373 nan 8.270 nan 0.000 0.433 268 E N -0.366 119.862 120.200 0.046 0.000 2.058 268 E HA -0.227 4.129 4.350 0.010 0.000 0.194 268 E C 1.707 178.330 176.600 0.039 0.000 0.997 268 E CA 1.492 57.922 56.400 0.051 0.000 0.801 268 E CB -0.253 29.471 29.700 0.039 0.000 0.746 268 E HN 0.462 nan 8.360 nan 0.000 0.450 269 A N 0.949 123.784 122.820 0.025 0.000 1.969 269 A HA -0.140 4.186 4.320 0.010 0.000 0.218 269 A C 2.127 179.718 177.584 0.013 0.000 1.169 269 A CA 1.197 53.244 52.037 0.018 0.000 0.635 269 A CB -0.568 18.440 19.000 0.012 0.000 0.810 269 A HN 0.392 nan 8.150 nan 0.000 0.445 270 L N -0.132 121.097 121.223 0.011 0.000 2.027 270 L HA -0.096 4.250 4.340 0.010 0.000 0.206 270 L C 2.379 179.258 176.870 0.014 0.000 1.074 270 L CA 1.842 56.672 54.840 -0.017 0.000 0.745 270 L CB -0.466 41.588 42.059 -0.008 0.000 0.898 270 L HN 0.148 nan 8.230 nan 0.000 0.433 271 V N -0.327 119.630 119.914 0.073 0.000 2.343 271 V HA -0.347 3.779 4.120 0.010 0.000 0.247 271 V C 2.523 178.670 176.094 0.089 0.000 1.051 271 V CA 2.302 64.675 62.300 0.121 0.000 1.036 271 V CB -0.575 31.318 31.823 0.117 0.000 0.654 271 V HN 0.440 nan 8.190 nan 0.000 0.451 272 M N -0.344 119.288 119.600 0.054 0.000 2.091 272 M HA -0.211 4.275 4.480 0.010 0.000 0.259 272 M C 2.239 178.560 176.300 0.035 0.000 1.076 272 M CA 2.047 57.370 55.300 0.038 0.000 1.111 272 M CB -0.709 31.907 32.600 0.026 0.000 1.291 272 M HN 0.266 nan 8.290 nan 0.000 0.417 273 E N 0.786 120.997 120.200 0.019 0.000 2.492 273 E HA -0.141 4.215 4.350 0.010 0.000 0.204 273 E C 0.453 177.058 176.600 0.009 0.000 1.073 273 E CA 0.542 56.945 56.400 0.005 0.000 0.887 273 E CB -0.108 29.583 29.700 -0.015 0.000 0.813 273 E HN 0.495 nan 8.360 nan 0.000 0.562 274 L N 0.373 121.629 121.223 0.055 0.000 3.393 274 L HA 0.375 4.721 4.340 0.010 0.000 0.319 274 L C -0.411 176.564 176.870 0.175 0.000 1.309 274 L CA -0.455 54.473 54.840 0.148 0.000 0.962 274 L CB 0.616 42.801 42.059 0.210 0.000 1.391 274 L HN -0.028 nan 8.230 nan 0.000 0.607 295 F N 1.422 121.512 119.950 0.233 0.000 2.664 295 F HA 0.139 4.673 4.527 0.011 0.000 0.296 295 F C 1.441 177.342 175.800 0.169 0.000 1.125 295 F CA 1.270 59.365 58.000 0.159 0.000 1.444 295 F CB 0.162 39.224 39.000 0.102 0.000 1.114 295 F HN -0.069 nan 8.300 nan 0.000 0.576 296 D N -1.343 119.168 120.400 0.185 0.000 2.440 296 D HA 0.003 4.649 4.640 0.010 0.000 0.216 296 D C -0.441 175.990 176.300 0.218 0.000 1.150 296 D CA -0.136 53.933 54.000 0.115 0.000 0.832 296 D CB -0.297 40.588 40.800 0.141 0.000 0.992 296 D HN 0.149 nan 8.370 nan 0.000 0.502 297 Y N 2.222 122.548 120.300 0.044 0.000 2.425 297 Y HA 0.258 4.814 4.550 0.010 0.000 0.331 297 Y C -2.073 173.670 175.900 -0.261 0.000 1.157 297 Y CA -2.163 55.888 58.100 -0.081 0.000 1.372 297 Y CB 0.562 38.950 38.460 -0.120 0.000 1.253 297 Y HN 0.022 nan 8.280 nan 0.000 0.536 298 P HA 0.067 nan 4.420 nan 0.000 0.267 298 P C -1.158 175.608 177.300 -0.889 0.000 1.205 298 P CA 0.204 62.629 63.100 -1.124 0.000 0.765 298 P CB 0.976 31.917 31.700 -1.265 0.000 0.828 299 V N 0.957 120.345 119.914 -0.876 0.000 2.769 299 V HA 0.741 4.867 4.120 0.010 0.000 0.312 299 V C -0.944 174.655 176.094 -0.824 0.000 1.061 299 V CA -0.972 60.961 62.300 -0.611 0.000 0.931 299 V CB 1.770 33.419 31.823 -0.291 0.000 1.010 299 V HN 0.514 nan 8.190 nan 0.000 0.433 300 W N 1.507 122.780 121.300 -0.046 0.000 2.967 300 W HA 0.724 5.393 4.660 0.015 0.000 0.342 300 W C 0.949 177.366 176.519 -0.171 0.000 1.162 300 W CA -0.839 56.487 57.345 -0.032 0.000 1.085 300 W CB 1.670 31.143 29.460 0.022 0.000 1.460 300 W HN 0.465 nan 8.180 nan 0.000 0.584 301 L N 0.917 122.158 121.223 0.030 0.000 2.109 301 L HA 0.039 4.385 4.340 0.010 0.000 0.207 301 L C 0.197 177.029 176.870 -0.064 0.000 1.086 301 L CA 0.925 55.575 54.840 -0.315 0.000 0.760 301 L CB -0.581 41.005 42.059 -0.788 0.000 0.910 301 L HN 0.118 nan 8.230 nan 0.000 0.437 302 V N -1.108 118.850 119.914 0.072 0.000 2.760 302 V HA 0.534 4.660 4.120 0.010 0.000 0.309 302 V C 0.662 176.809 176.094 0.088 0.000 1.077 302 V CA -0.368 61.998 62.300 0.110 0.000 0.910 302 V CB 1.349 33.265 31.823 0.154 0.000 1.008 302 V HN 0.344 nan 8.190 nan 0.000 0.424 303 G N 2.793 111.634 108.800 0.067 0.000 2.203 303 G HA2 -0.241 3.725 3.960 0.010 0.000 0.263 303 G HA3 -0.241 3.725 3.960 0.010 0.000 0.263 303 G C 0.184 175.126 174.900 0.070 0.000 1.012 303 G CA 0.465 45.590 45.100 0.043 0.000 0.749 303 G HN 1.041 nan 8.290 nan 0.000 0.512 304 D N -1.377 119.102 120.400 0.132 0.000 2.811 304 D HA -0.173 4.473 4.640 0.010 0.000 0.231 304 D C 0.689 177.129 176.300 0.232 0.000 1.157 304 D CA 2.187 56.309 54.000 0.203 0.000 0.716 304 D CB -1.137 39.739 40.800 0.127 0.000 1.077 304 D HN 1.288 nan 8.370 nan 0.000 0.428 305 K N -1.528 118.947 120.400 0.125 0.000 2.551 305 K HA 0.568 4.894 4.320 0.010 0.000 0.269 305 K C -0.788 175.425 176.600 -0.646 0.000 0.949 305 K CA -1.225 54.943 56.287 -0.197 0.000 0.849 305 K CB 1.709 34.128 32.500 -0.135 0.000 1.411 305 K HN -0.047 nan 8.250 nan 0.000 0.432 306 L N 2.322 122.849 121.223 -1.162 0.000 2.455 306 L HA 0.301 4.647 4.340 0.010 0.000 0.272 306 L C -0.495 176.074 176.870 -0.500 0.000 1.174 306 L CA 1.289 55.376 54.840 -1.254 0.000 0.869 306 L CB 0.667 41.953 42.059 -1.289 0.000 1.130 306 L HN 0.944 nan 8.230 nan 0.000 0.474 307 T N 1.446 115.837 114.554 -0.271 0.000 2.804 307 T HA 0.396 4.752 4.350 0.010 0.000 0.290 307 T C 1.287 175.985 174.700 -0.003 0.000 1.099 307 T CA -0.162 61.900 62.100 -0.063 0.000 1.011 307 T CB 0.543 69.457 68.868 0.077 0.000 1.291 307 T HN 0.617 nan 8.240 nan 0.000 0.523 308 I N -0.742 119.861 120.570 0.054 0.000 2.756 308 I HA 0.162 4.338 4.170 0.010 0.000 0.262 308 I C 2.469 178.671 176.117 0.142 0.000 1.225 308 I CA 1.037 62.364 61.300 0.045 0.000 1.472 308 I CB -0.850 37.143 38.000 -0.012 0.000 1.094 308 I HN 0.663 nan 8.210 nan 0.000 0.454 309 A N 1.756 124.712 122.820 0.226 0.000 1.930 309 A HA -0.170 4.156 4.320 0.010 0.000 0.217 309 A C 2.013 179.875 177.584 0.462 0.000 1.175 309 A CA 1.959 54.212 52.037 0.360 0.000 0.627 309 A CB -0.530 18.696 19.000 0.378 0.000 0.815 309 A HN 0.534 nan 8.150 nan 0.000 0.443 310 D N 0.064 120.682 120.400 0.363 0.000 2.149 310 D HA -0.030 4.616 4.640 0.010 0.000 0.206 310 D C 1.981 178.421 176.300 0.233 0.000 0.967 310 D CA 0.935 55.226 54.000 0.485 0.000 0.848 310 D CB -0.285 40.804 40.800 0.483 0.000 0.998 310 D HN 0.416 nan 8.370 nan 0.000 0.474 311 L N 1.299 122.583 121.223 0.101 0.000 2.191 311 L HA -0.129 4.217 4.340 0.010 0.000 0.212 311 L C 2.631 179.563 176.870 0.104 0.000 1.103 311 L CA 0.724 55.583 54.840 0.031 0.000 0.769 311 L CB -0.469 41.576 42.059 -0.024 0.000 0.908 311 L HN -0.033 nan 8.230 nan 0.000 0.438 312 A N -0.195 122.722 122.820 0.161 0.000 2.024 312 A HA -0.188 4.138 4.320 0.010 0.000 0.220 312 A C 1.938 179.606 177.584 0.139 0.000 1.164 312 A CA 1.482 53.583 52.037 0.106 0.000 0.643 312 A CB -0.629 18.378 19.000 0.012 0.000 0.806 312 A HN 0.354 nan 8.150 nan 0.000 0.451 313 F N -1.596 118.466 119.950 0.186 0.000 2.416 313 F HA -0.010 4.523 4.527 0.010 0.000 0.296 313 F C 2.290 178.230 175.800 0.234 0.000 1.099 313 F CA 0.910 59.065 58.000 0.257 0.000 1.427 313 F CB -0.345 38.809 39.000 0.258 0.000 1.079 313 F HN 0.106 nan 8.300 nan 0.000 0.536 314 V N 2.018 122.058 119.914 0.209 0.000 2.282 314 V HA -0.230 3.896 4.120 0.010 0.000 0.249 314 V C -0.599 175.558 176.094 0.106 0.000 1.057 314 V CA 2.322 64.676 62.300 0.089 0.000 1.032 314 V CB -1.109 30.694 31.823 -0.034 0.000 0.645 314 V HN 0.115 nan 8.190 nan 0.000 0.447 315 P HA -0.099 nan 4.420 nan 0.000 0.218 315 P C 0.899 178.093 177.300 -0.176 0.000 1.149 315 P CA 1.719 64.761 63.100 -0.097 0.000 0.817 315 P CB -0.163 31.451 31.700 -0.143 0.000 0.785 316 W N -0.385 121.001 121.300 0.144 0.000 2.576 316 W HA 0.084 4.748 4.660 0.007 0.000 0.270 316 W C 2.015 178.694 176.519 0.267 0.000 1.255 316 W CA 0.517 57.957 57.345 0.159 0.000 1.314 316 W CB -1.301 28.224 29.460 0.109 0.000 1.101 316 W HN -0.025 nan 8.180 nan 0.000 0.595 317 N N 0.528 119.544 118.700 0.526 0.000 2.223 317 N HA -0.174 4.572 4.740 0.010 0.000 0.185 317 N C 1.143 176.796 175.510 0.239 0.000 1.016 317 N CA 1.061 54.390 53.050 0.466 0.000 0.863 317 N CB -0.326 38.388 38.487 0.378 0.000 0.983 317 N HN 0.090 nan 8.380 nan 0.000 0.429 318 N N 0.594 119.374 118.700 0.133 0.000 2.550 318 N HA -0.058 4.688 4.740 0.010 0.000 0.186 318 N C 1.395 176.920 175.510 0.025 0.000 1.110 318 N CA 0.563 53.638 53.050 0.042 0.000 0.912 318 N CB 0.291 38.754 38.487 -0.040 0.000 0.968 318 N HN 0.298 nan 8.380 nan 0.000 0.448 319 V N -2.661 117.293 119.914 0.067 0.000 3.604 319 V HA 0.131 4.257 4.120 0.010 0.000 0.277 319 V C 1.808 177.979 176.094 0.128 0.000 1.399 319 V CA 0.083 62.418 62.300 0.059 0.000 1.034 319 V CB -0.379 31.446 31.823 0.004 0.000 0.824 319 V HN 0.011 nan 8.190 nan 0.000 0.439 320 V N 0.448 120.466 119.914 0.173 0.000 3.186 320 V HA -0.140 3.986 4.120 0.010 0.000 0.270 320 V C 2.160 178.327 176.094 0.121 0.000 1.149 320 V CA 1.955 64.357 62.300 0.170 0.000 1.160 320 V CB -1.423 30.494 31.823 0.158 0.000 0.758 320 V HN 0.684 nan 8.190 nan 0.000 0.516 321 D N 1.075 121.533 120.400 0.097 0.000 2.178 321 D HA -0.196 4.450 4.640 0.010 0.000 0.202 321 D C 2.095 178.454 176.300 0.098 0.000 0.974 321 D CA 1.134 55.181 54.000 0.079 0.000 0.841 321 D CB -0.582 40.252 40.800 0.058 0.000 0.953 321 D HN 0.446 nan 8.370 nan 0.000 0.478 322 R N 0.291 120.860 120.500 0.115 0.000 2.241 322 R HA 0.052 4.398 4.340 0.010 0.000 0.224 322 R C 1.650 178.100 176.300 0.251 0.000 1.101 322 R CA 0.999 57.197 56.100 0.164 0.000 0.995 322 R CB -0.331 30.047 30.300 0.130 0.000 0.870 322 R HN 0.452 nan 8.270 nan 0.000 0.463 323 I N -4.173 116.507 120.570 0.183 0.000 3.877 323 I HA 0.421 4.597 4.170 0.010 0.000 0.332 323 I C 0.494 176.671 176.117 0.100 0.000 1.525 323 I CA 0.062 61.448 61.300 0.142 0.000 1.146 323 I CB 0.847 38.939 38.000 0.153 0.000 1.137 323 I HN 0.096 nan 8.210 nan 0.000 0.424 324 G N 2.172 111.028 108.800 0.094 0.000 2.136 324 G HA2 -0.227 3.739 3.960 0.010 0.000 0.242 324 G HA3 -0.227 3.739 3.960 0.010 0.000 0.242 324 G C -0.068 174.875 174.900 0.070 0.000 0.989 324 G CA 0.019 45.160 45.100 0.069 0.000 0.682 324 G HN 0.491 nan 8.290 nan 0.000 0.522 325 I N 0.953 121.574 120.570 0.084 0.000 2.312 325 I HA 0.240 4.416 4.170 0.010 0.000 0.290 325 I C 0.293 176.444 176.117 0.057 0.000 1.008 325 I CA -0.600 60.751 61.300 0.086 0.000 1.226 325 I CB 1.453 39.512 38.000 0.098 0.000 1.371 325 I HN 0.197 nan 8.210 nan 0.000 0.468 326 N N 6.453 125.176 118.700 0.038 0.000 2.500 326 N HA 0.314 5.060 4.740 0.010 0.000 0.236 326 N C 1.044 176.567 175.510 0.022 0.000 1.022 326 N CA -0.313 52.745 53.050 0.012 0.000 0.935 326 N CB 0.755 39.227 38.487 -0.025 0.000 1.147 326 N HN 0.583 nan 8.380 nan 0.000 0.512 327 I N 2.656 123.269 120.570 0.070 0.000 2.226 327 I HA -0.271 3.905 4.170 0.010 0.000 0.245 327 I C 2.428 178.598 176.117 0.089 0.000 1.100 327 I CA 0.980 62.376 61.300 0.160 0.000 1.374 327 I CB -0.145 37.980 38.000 0.209 0.000 1.057 327 I HN 0.641 nan 8.210 nan 0.000 0.413 328 K N 1.401 121.740 120.400 -0.102 0.000 2.020 328 K HA -0.212 4.114 4.320 0.010 0.000 0.212 328 K C 2.050 178.459 176.600 -0.319 0.000 1.050 328 K CA 1.803 57.741 56.287 -0.582 0.000 0.929 328 K CB -0.060 31.980 32.500 -0.766 0.000 0.714 328 K HN 0.274 nan 8.250 nan 0.000 0.443 329 I N 0.136 120.581 120.570 -0.207 0.000 2.480 329 I HA -0.144 4.032 4.170 0.010 0.000 0.251 329 I C 1.912 177.911 176.117 -0.197 0.000 1.124 329 I CA 0.905 62.104 61.300 -0.168 0.000 1.444 329 I CB -0.096 37.823 38.000 -0.135 0.000 1.098 329 I HN 0.274 nan 8.210 nan 0.000 0.428 330 E N 0.444 120.488 120.200 -0.260 0.000 2.122 330 E HA -0.032 4.324 4.350 0.010 0.000 0.190 330 E C -0.149 175.887 176.600 -0.940 0.000 0.977 330 E CA 0.953 56.992 56.400 -0.602 0.000 0.820 330 E CB 0.243 29.537 29.700 -0.677 0.000 0.770 330 E HN 0.305 nan 8.360 nan 0.000 0.462 331 F N -0.126 119.843 119.950 0.032 0.000 2.660 331 F HA 0.279 4.813 4.527 0.011 0.000 0.352 331 F C -2.148 173.711 175.800 0.099 0.000 1.257 331 F CA -2.174 55.871 58.000 0.074 0.000 1.200 331 F CB 1.551 40.620 39.000 0.114 0.000 1.473 331 F HN -0.138 nan 8.300 nan 0.000 0.561 332 P HA -0.223 nan 4.420 nan 0.000 0.215 332 P C 1.642 179.051 177.300 0.183 0.000 1.163 332 P CA 1.670 64.862 63.100 0.154 0.000 0.894 332 P CB 0.398 32.164 31.700 0.111 0.000 0.791 333 E N -0.607 119.668 120.200 0.125 0.000 2.085 333 E HA -0.118 4.238 4.350 0.010 0.000 0.194 333 E C 2.114 178.773 176.600 0.098 0.000 0.994 333 E CA 1.009 57.434 56.400 0.042 0.000 0.801 333 E CB -1.100 28.586 29.700 -0.023 0.000 0.743 333 E HN 0.078 nan 8.360 nan 0.000 0.453 334 V N 0.976 121.000 119.914 0.183 0.000 2.490 334 V HA -0.260 3.866 4.120 0.010 0.000 0.250 334 V C 2.181 178.524 176.094 0.415 0.000 1.061 334 V CA 1.702 64.192 62.300 0.316 0.000 1.064 334 V CB -0.668 31.375 31.823 0.367 0.000 0.670 334 V HN 0.237 nan 8.190 nan 0.000 0.461 335 Y N 1.340 121.759 120.300 0.197 0.000 2.145 335 Y HA -0.223 4.333 4.550 0.011 0.000 0.286 335 Y C 2.497 178.433 175.900 0.061 0.000 1.145 335 Y CA 1.821 59.993 58.100 0.120 0.000 1.148 335 Y CB -0.229 38.273 38.460 0.071 0.000 0.981 335 Y HN 0.160 nan 8.280 nan 0.000 0.507 336 K N -1.208 119.179 120.400 -0.021 0.000 2.057 336 K HA -0.237 4.089 4.320 0.010 0.000 0.207 336 K C 1.948 178.492 176.600 -0.093 0.000 1.049 336 K CA 1.635 57.809 56.287 -0.188 0.000 0.931 336 K CB -0.727 31.705 32.500 -0.115 0.000 0.714 336 K HN 0.494 nan 8.250 nan 0.000 0.440 337 W N 2.212 123.412 121.300 -0.167 0.000 2.354 337 W HA -0.197 4.468 4.660 0.008 0.000 0.315 337 W C 1.822 178.293 176.519 -0.080 0.000 1.206 337 W CA 2.058 59.305 57.345 -0.164 0.000 1.290 337 W CB -0.658 28.697 29.460 -0.175 0.000 1.152 337 W HN -0.085 nan 8.180 nan 0.000 0.489 338 T N 1.227 115.747 114.554 -0.057 0.000 2.867 338 T HA -0.156 4.200 4.350 0.010 0.000 0.268 338 T C 1.712 176.267 174.700 -0.240 0.000 1.057 338 T CA 1.502 63.450 62.100 -0.253 0.000 1.136 338 T CB -0.231 68.588 68.868 -0.081 0.000 0.874 338 T HN 0.092 nan 8.240 nan 0.000 0.466 339 K N 0.565 120.771 120.400 -0.324 0.000 2.103 339 K HA -0.026 4.300 4.320 0.010 0.000 0.204 339 K C 2.170 178.622 176.600 -0.248 0.000 1.052 339 K CA 0.873 56.943 56.287 -0.362 0.000 0.945 339 K CB -0.346 31.808 32.500 -0.576 0.000 0.722 339 K HN 0.451 nan 8.250 nan 0.000 0.443 340 H N 0.713 119.677 119.070 -0.176 0.000 2.387 340 H HA 0.008 4.570 4.556 0.010 0.000 0.299 340 H C 2.113 177.430 175.328 -0.018 0.000 1.090 340 H CA 1.294 57.282 56.048 -0.100 0.000 1.332 340 H CB 0.033 29.701 29.762 -0.156 0.000 1.386 340 H HN 0.171 nan 8.280 nan 0.000 0.516 341 M N -0.752 118.887 119.600 0.065 0.000 2.236 341 M HA -0.104 4.382 4.480 0.010 0.000 0.266 341 M C 2.084 178.365 176.300 -0.031 0.000 1.070 341 M CA 0.850 56.163 55.300 0.022 0.000 1.137 341 M CB -0.010 32.530 32.600 -0.100 0.000 1.378 341 M HN 0.099 nan 8.290 nan 0.000 0.426 342 M N -0.097 119.460 119.600 -0.071 0.000 2.374 342 M HA -0.109 4.377 4.480 0.010 0.000 0.264 342 M C 1.731 178.006 176.300 -0.042 0.000 1.067 342 M CA 1.535 56.796 55.300 -0.065 0.000 1.103 342 M CB -0.964 31.583 32.600 -0.089 0.000 1.402 342 M HN 0.243 nan 8.290 nan 0.000 0.444 343 R N -0.403 120.078 120.500 -0.031 0.000 2.275 343 R HA 0.094 4.440 4.340 0.010 0.000 0.199 343 R C 0.350 176.652 176.300 0.003 0.000 0.989 343 R CA 0.001 56.093 56.100 -0.014 0.000 1.016 343 R CB 0.072 30.367 30.300 -0.008 0.000 0.918 343 R HN 0.348 nan 8.270 nan 0.000 0.473 344 R N 1.348 121.851 120.500 0.006 0.000 2.489 344 R HA 0.035 4.381 4.340 0.010 0.000 0.287 344 R C -1.824 174.474 176.300 -0.002 0.000 1.053 344 R CA -1.438 54.663 56.100 0.002 0.000 1.036 344 R CB 0.303 30.598 30.300 -0.009 0.000 0.966 344 R HN -0.098 nan 8.270 nan 0.000 0.432 345 P HA -0.257 nan 4.420 nan 0.000 0.215 345 P C 0.968 178.275 177.300 0.011 0.000 1.157 345 P CA 1.651 64.754 63.100 0.006 0.000 0.874 345 P CB 0.172 31.875 31.700 0.006 0.000 0.790 346 A N -0.804 122.017 122.820 0.003 0.000 1.908 346 A HA -0.182 4.144 4.320 0.010 0.000 0.218 346 A C 2.343 179.940 177.584 0.023 0.000 1.181 346 A CA 2.003 54.046 52.037 0.010 0.000 0.627 346 A CB -1.728 17.261 19.000 -0.020 0.000 0.818 346 A HN 0.056 nan 8.150 nan 0.000 0.445 347 V N 0.028 119.946 119.914 0.006 0.000 2.379 347 V HA -0.227 3.898 4.120 0.010 0.000 0.245 347 V C 2.407 178.518 176.094 0.028 0.000 1.044 347 V CA 1.833 64.141 62.300 0.013 0.000 1.036 347 V CB -0.646 31.170 31.823 -0.012 0.000 0.664 347 V HN 0.570 nan 8.190 nan 0.000 0.453 348 I N 0.050 120.629 120.570 0.016 0.000 2.163 348 I HA -0.293 3.883 4.170 0.010 0.000 0.243 348 I C 2.596 178.737 176.117 0.039 0.000 1.085 348 I CA 1.811 63.121 61.300 0.016 0.000 1.347 348 I CB -0.369 37.635 38.000 0.007 0.000 1.044 348 I HN 0.259 nan 8.210 nan 0.000 0.408 349 K N 1.511 121.941 120.400 0.050 0.000 2.009 349 K HA -0.153 4.173 4.320 0.010 0.000 0.210 349 K C 2.094 178.764 176.600 0.118 0.000 1.049 349 K CA 1.889 58.218 56.287 0.070 0.000 0.929 349 K CB -0.512 32.028 32.500 0.066 0.000 0.714 349 K HN 0.270 nan 8.250 nan 0.000 0.440 350 A N 0.274 123.182 122.820 0.146 0.000 1.908 350 A HA -0.129 4.197 4.320 0.010 0.000 0.218 350 A C 1.966 179.733 177.584 0.305 0.000 1.181 350 A CA 1.656 53.830 52.037 0.228 0.000 0.627 350 A CB -0.702 18.410 19.000 0.187 0.000 0.818 350 A HN 0.302 nan 8.150 nan 0.000 0.445 351 L N -0.275 121.075 121.223 0.212 0.000 2.353 351 L HA -0.077 4.269 4.340 0.010 0.000 0.220 351 L C 2.428 179.375 176.870 0.128 0.000 1.133 351 L CA 1.346 56.276 54.840 0.151 0.000 0.798 351 L CB -0.650 41.397 42.059 -0.021 0.000 0.922 351 L HN 0.341 nan 8.230 nan 0.000 0.445 352 R N -0.421 120.169 120.500 0.150 0.000 2.235 352 R HA 0.153 4.499 4.340 0.010 0.000 0.213 352 R C 1.132 177.556 176.300 0.206 0.000 1.059 352 R CA 0.541 56.710 56.100 0.115 0.000 0.997 352 R CB -0.327 30.020 30.300 0.079 0.000 0.884 352 R HN 0.426 nan 8.270 nan 0.000 0.462 353 G N 0.000 109.030 108.800 0.383 0.000 5.446 353 G HA2 0.000 3.966 3.960 0.010 0.000 0.244 353 G HA3 0.000 3.966 3.960 0.010 0.000 0.244 353 G CA 0.000 45.395 45.100 0.492 0.000 0.502 353 G HN 0.000 nan 8.290 nan 0.000 0.925