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 2vgp_1_A DATA FIRST_RESID 88 DATA SEQUENCE FTIDDFDIGR PLGKGXXXNV YLAREKQNKF IMALKVLFKS QLEKEGVEHQ DATA SEQUENCE LRREIEIQSH LRHPNILRMY NYFHDRKRIY LMLEFAPRGE LYKELQKHGR DATA SEQUENCE FDEQRSATFM EELADALHYC HERKVIHRDI KPENLLMGYK GELKIADFGW DATA SEQUENCE SVHAPSLRRR XMCGTLDYLP PEMIEGKTHD EKVDLWCAGV LCYEFLVGMP DATA SEQUENCE PFDSPSHTET HRRIVNVDLK FPPFLSDGSK DLISKLLRYH PPQRLPLKGV DATA SEQUENCE MEHPWVKANS RRVLPPVYQ 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 88 F HA 0.000 nan 4.527 nan 0.000 0.279 88 F C 0.000 175.324 175.800 -0.794 0.000 0.967 88 F CA 0.000 57.676 58.000 -0.540 0.000 1.383 88 F CB 0.000 38.607 39.000 -0.655 0.000 1.145 89 T N -1.569 112.658 114.554 -0.544 0.000 2.887 89 T HA 0.494 4.830 4.350 -0.024 0.000 0.292 89 T C 0.213 174.723 174.700 -0.316 0.000 1.087 89 T CA -0.633 61.202 62.100 -0.442 0.000 1.009 89 T CB 1.723 70.490 68.868 -0.169 0.000 1.203 89 T HN 0.568 nan 8.240 nan 0.000 0.518 90 I N 0.672 121.178 120.570 -0.107 0.000 2.454 90 I HA 0.003 4.158 4.170 -0.024 0.000 0.254 90 I C 1.648 177.835 176.117 0.116 0.000 1.156 90 I CA 1.317 62.624 61.300 0.012 0.000 1.433 90 I CB -0.654 37.275 38.000 -0.119 0.000 1.082 90 I HN 0.869 nan 8.210 nan 0.000 0.432 91 D N -0.036 120.371 120.400 0.012 0.000 2.363 91 D HA -0.122 4.503 4.640 -0.024 0.000 0.220 91 D C 1.336 177.594 176.300 -0.070 0.000 0.994 91 D CA 0.530 54.522 54.000 -0.012 0.000 0.890 91 D CB -0.098 40.681 40.800 -0.036 0.000 0.906 91 D HN 0.309 nan 8.370 nan 0.000 0.530 92 D N -0.794 119.517 120.400 -0.148 0.000 2.363 92 D HA 0.005 4.631 4.640 -0.024 0.000 0.226 92 D C -0.430 175.470 176.300 -0.667 0.000 1.020 92 D CA 0.435 54.181 54.000 -0.423 0.000 0.892 92 D CB 0.134 40.596 40.800 -0.565 0.000 0.900 92 D HN 0.234 nan 8.370 nan 0.000 0.531 93 F N 0.102 120.021 119.950 -0.052 0.000 2.556 93 F HA 0.283 4.800 4.527 -0.017 0.000 0.314 93 F C 0.095 175.876 175.800 -0.031 0.000 1.106 93 F CA -1.300 56.682 58.000 -0.030 0.000 0.911 93 F CB 1.509 40.500 39.000 -0.014 0.000 1.190 93 F HN -0.425 nan 8.300 nan 0.000 0.448 94 D N 2.956 123.441 120.400 0.143 0.000 2.295 94 D HA 0.321 4.946 4.640 -0.024 0.000 0.248 94 D C -0.374 175.975 176.300 0.080 0.000 1.154 94 D CA -0.060 53.987 54.000 0.078 0.000 0.857 94 D CB 0.715 41.538 40.800 0.038 0.000 1.117 94 D HN 0.133 nan 8.370 nan 0.000 0.468 95 I N 2.960 123.555 120.570 0.042 0.000 2.396 95 I HA 0.195 4.350 4.170 -0.024 0.000 0.289 95 I C 1.568 177.698 176.117 0.021 0.000 1.056 95 I CA 0.060 61.367 61.300 0.010 0.000 1.365 95 I CB 0.786 38.741 38.000 -0.075 0.000 1.407 95 I HN 0.520 nan 8.210 nan 0.000 0.509 96 G N 7.332 116.151 108.800 0.031 0.000 2.471 96 G HA2 0.096 4.041 3.960 -0.024 0.000 0.211 96 G HA3 0.096 4.041 3.960 -0.024 0.000 0.211 96 G C 0.493 175.424 174.900 0.052 0.000 1.194 96 G CA 0.031 45.142 45.100 0.020 0.000 0.816 96 G HN 0.667 nan 8.290 nan 0.000 0.545 97 R N -0.930 119.629 120.500 0.099 0.000 2.824 97 R HA 0.271 4.596 4.340 -0.024 0.000 0.267 97 R C -3.500 172.910 176.300 0.182 0.000 1.035 97 R CA -1.446 54.733 56.100 0.132 0.000 0.887 97 R CB 0.826 31.166 30.300 0.066 0.000 1.262 97 R HN -0.041 nan 8.270 nan 0.000 0.487 98 P HA 0.106 nan 4.420 nan 0.000 0.271 98 P C 0.064 177.324 177.300 -0.066 0.000 1.216 98 P CA -0.348 62.696 63.100 -0.093 0.000 0.771 98 P CB 1.037 32.673 31.700 -0.106 0.000 0.864 99 L N 1.349 122.507 121.223 -0.109 0.000 2.388 99 L HA 0.363 4.688 4.340 -0.024 0.000 0.209 99 L C 1.294 178.154 176.870 -0.018 0.000 1.061 99 L CA 0.678 55.514 54.840 -0.006 0.000 0.834 99 L CB -0.061 42.035 42.059 0.063 0.000 1.029 99 L HN 0.525 nan 8.230 nan 0.000 0.473 100 G N -0.077 108.672 108.800 -0.085 0.000 2.759 100 G HA2 0.454 4.399 3.960 -0.024 0.000 0.297 100 G HA3 0.454 4.399 3.960 -0.024 0.000 0.297 100 G C -1.643 173.195 174.900 -0.103 0.000 1.434 100 G CA -0.504 44.563 45.100 -0.055 0.000 0.980 100 G HN -0.241 nan 8.290 nan 0.000 0.531 101 K N 0.512 120.877 120.400 -0.059 0.000 2.234 101 K HA 0.684 4.989 4.320 -0.024 0.000 0.277 101 K C 0.469 177.050 176.600 -0.031 0.000 1.038 101 K CA 0.101 56.356 56.287 -0.053 0.000 0.888 101 K CB 1.804 34.289 32.500 -0.025 0.000 1.091 101 K HN 0.753 nan 8.250 nan 0.000 0.467 107 V N 2.525 122.233 119.914 -0.342 0.000 2.459 107 V HA 0.578 4.683 4.120 -0.024 0.000 0.295 107 V C -0.957 174.887 176.094 -0.416 0.000 1.029 107 V CA -0.452 61.715 62.300 -0.223 0.000 0.874 107 V CB 0.913 32.690 31.823 -0.076 0.000 0.985 107 V HN 0.526 nan 8.190 nan 0.000 0.438 108 Y N 3.223 123.526 120.300 0.006 0.000 2.446 108 Y HA 0.587 5.134 4.550 -0.004 0.000 0.345 108 Y C -0.136 175.738 175.900 -0.043 0.000 0.984 108 Y CA -1.059 57.037 58.100 -0.007 0.000 1.058 108 Y CB 1.829 40.286 38.460 -0.004 0.000 1.220 108 Y HN 0.529 nan 8.280 nan 0.000 0.455 109 L N 3.240 124.496 121.223 0.053 0.000 2.410 109 L HA 0.609 4.934 4.340 -0.024 0.000 0.273 109 L C -0.221 176.619 176.870 -0.050 0.000 1.144 109 L CA 0.314 55.074 54.840 -0.134 0.000 0.863 109 L CB -0.486 41.415 42.059 -0.264 0.000 1.140 109 L HN 0.740 nan 8.230 nan 0.000 0.463 110 A N 5.970 128.748 122.820 -0.070 0.000 2.515 110 A HA 0.825 5.130 4.320 -0.024 0.000 0.296 110 A C -0.895 176.710 177.584 0.035 0.000 1.094 110 A CA -0.842 51.206 52.037 0.019 0.000 0.718 110 A CB 1.262 20.288 19.000 0.042 0.000 1.307 110 A HN 0.704 nan 8.150 nan 0.000 0.408 111 R N 0.943 121.510 120.500 0.112 0.000 2.451 111 R HA 0.412 4.738 4.340 -0.024 0.000 0.307 111 R C -0.791 175.612 176.300 0.172 0.000 0.965 111 R CA -0.395 55.764 56.100 0.098 0.000 0.865 111 R CB 1.194 31.508 30.300 0.023 0.000 1.174 111 R HN 0.869 nan 8.270 nan 0.000 0.455 112 E N 3.979 124.291 120.200 0.187 0.000 2.351 112 E HA -0.022 4.314 4.350 -0.024 0.000 0.266 112 E C -0.113 176.434 176.600 -0.088 0.000 1.031 112 E CA 0.372 56.737 56.400 -0.059 0.000 0.911 112 E CB 1.076 30.771 29.700 -0.009 0.000 0.986 112 E HN 0.535 nan 8.360 nan 0.000 0.446 113 K N 3.085 123.373 120.400 -0.186 0.000 2.026 113 K HA -0.237 4.068 4.320 -0.024 0.000 0.208 113 K C 1.959 178.511 176.600 -0.080 0.000 1.048 113 K CA 1.963 58.184 56.287 -0.110 0.000 0.929 113 K CB -0.060 32.364 32.500 -0.127 0.000 0.713 113 K HN 0.804 nan 8.250 nan 0.000 0.439 114 Q N 0.384 120.123 119.800 -0.101 0.000 2.172 114 Q HA -0.086 4.239 4.340 -0.024 0.000 0.200 114 Q C 0.825 176.797 176.000 -0.046 0.000 0.964 114 Q CA 1.714 57.472 55.803 -0.075 0.000 0.855 114 Q CB -0.104 28.580 28.738 -0.090 0.000 0.918 114 Q HN 0.259 nan 8.270 nan 0.000 0.444 115 N N 0.012 118.695 118.700 -0.030 0.000 2.236 115 N HA 0.143 4.869 4.740 -0.024 0.000 0.196 115 N C -0.782 174.766 175.510 0.064 0.000 1.114 115 N CA -0.146 52.905 53.050 0.002 0.000 0.859 115 N CB 0.539 39.009 38.487 -0.029 0.000 0.982 115 N HN 0.113 nan 8.380 nan 0.000 0.493 116 K N 0.264 120.693 120.400 0.049 0.000 3.035 116 K HA -0.226 4.079 4.320 -0.024 0.000 0.262 116 K C -0.993 175.673 176.600 0.110 0.000 1.024 116 K CA 0.376 56.696 56.287 0.055 0.000 0.748 116 K CB -1.544 30.976 32.500 0.033 0.000 1.247 116 K HN 0.247 nan 8.250 nan 0.000 0.482 117 F N 1.122 121.053 119.950 -0.033 0.000 2.404 117 F HA 0.398 4.911 4.527 -0.024 0.000 0.354 117 F C 0.364 176.167 175.800 0.006 0.000 1.122 117 F CA -1.064 56.919 58.000 -0.028 0.000 1.080 117 F CB 0.663 39.619 39.000 -0.074 0.000 1.131 117 F HN -0.054 nan 8.300 nan 0.000 0.471 118 I N 8.282 128.549 120.570 -0.505 0.000 2.371 118 I HA 0.305 4.461 4.170 -0.024 0.000 0.290 118 I C 0.080 175.961 176.117 -0.393 0.000 1.028 118 I CA -0.143 60.947 61.300 -0.351 0.000 1.345 118 I CB 0.873 38.708 38.000 -0.274 0.000 1.407 118 I HN 0.710 nan 8.210 nan 0.000 0.501 119 M N 5.207 124.737 119.600 -0.116 0.000 2.843 119 M HA 0.865 5.331 4.480 -0.024 0.000 0.273 119 M C -1.527 174.816 176.300 0.072 0.000 1.286 119 M CA -0.911 54.453 55.300 0.107 0.000 0.807 119 M CB 2.100 34.896 32.600 0.327 0.000 1.684 119 M HN 0.378 nan 8.290 nan 0.000 0.458 120 A N 1.319 124.245 122.820 0.177 0.000 2.312 120 A HA 0.831 5.136 4.320 -0.024 0.000 0.326 120 A C -1.172 176.461 177.584 0.082 0.000 1.172 120 A CA -0.729 51.384 52.037 0.127 0.000 0.821 120 A CB 0.940 20.061 19.000 0.202 0.000 1.166 120 A HN 0.816 nan 8.150 nan 0.000 0.493 121 L N 2.281 123.541 121.223 0.061 0.000 2.316 121 L HA 0.393 4.719 4.340 -0.024 0.000 0.280 121 L C 0.084 177.005 176.870 0.085 0.000 1.006 121 L CA -0.424 54.432 54.840 0.027 0.000 0.836 121 L CB 1.618 43.655 42.059 -0.036 0.000 1.221 121 L HN 0.804 nan 8.230 nan 0.000 0.418 122 K N 3.263 123.675 120.400 0.021 0.000 2.248 122 K HA 0.505 4.811 4.320 -0.024 0.000 0.281 122 K C -1.164 175.388 176.600 -0.080 0.000 1.054 122 K CA -0.464 55.816 56.287 -0.013 0.000 0.903 122 K CB 1.252 33.731 32.500 -0.036 0.000 1.077 122 K HN 0.310 nan 8.250 nan 0.000 0.474 123 V N 6.720 126.582 119.914 -0.086 0.000 2.409 123 V HA 0.402 4.507 4.120 -0.024 0.000 0.291 123 V C -0.513 175.382 176.094 -0.333 0.000 1.020 123 V CA -0.843 61.278 62.300 -0.299 0.000 0.848 123 V CB 1.130 32.837 31.823 -0.193 0.000 0.990 123 V HN 0.679 nan 8.190 nan 0.000 0.430 124 L N 4.446 125.396 121.223 -0.455 0.000 2.354 124 L HA 0.642 4.968 4.340 -0.024 0.000 0.269 124 L C -0.954 175.654 176.870 -0.435 0.000 1.005 124 L CA -0.443 54.215 54.840 -0.304 0.000 0.819 124 L CB 2.087 44.028 42.059 -0.197 0.000 1.311 124 L HN 0.397 nan 8.230 nan 0.000 0.423 125 F N 1.398 121.277 119.950 -0.120 0.000 2.405 125 F HA 0.332 4.834 4.527 -0.042 0.000 0.355 125 F C 1.382 177.135 175.800 -0.078 0.000 1.121 125 F CA -0.425 57.519 58.000 -0.094 0.000 1.112 125 F CB 1.259 40.222 39.000 -0.061 0.000 1.126 125 F HN 0.445 nan 8.300 nan 0.000 0.481 126 K N 0.827 121.267 120.400 0.066 0.000 2.063 126 K HA -0.188 4.118 4.320 -0.024 0.000 0.208 126 K C 2.262 178.888 176.600 0.043 0.000 1.048 126 K CA 1.681 57.984 56.287 0.027 0.000 0.928 126 K CB -0.157 32.358 32.500 0.026 0.000 0.713 126 K HN 0.575 nan 8.250 nan 0.000 0.442 127 S N 0.837 116.585 115.700 0.080 0.000 2.368 127 S HA -0.200 4.256 4.470 -0.024 0.000 0.224 127 S C 2.099 176.715 174.600 0.026 0.000 1.029 127 S CA 1.249 59.476 58.200 0.045 0.000 0.988 127 S CB -0.047 63.179 63.200 0.043 0.000 0.838 127 S HN 0.320 nan 8.310 nan 0.000 0.462 128 Q N 0.135 119.962 119.800 0.046 0.000 2.084 128 Q HA -0.077 4.249 4.340 -0.024 0.000 0.202 128 Q C 2.139 178.143 176.000 0.007 0.000 0.978 128 Q CA 1.508 57.322 55.803 0.019 0.000 0.844 128 Q CB -0.217 28.541 28.738 0.033 0.000 0.898 128 Q HN 0.572 nan 8.270 nan 0.000 0.426 129 L N 0.460 121.688 121.223 0.008 0.000 2.046 129 L HA -0.202 4.124 4.340 -0.024 0.000 0.208 129 L C 2.553 179.402 176.870 -0.034 0.000 1.077 129 L CA 1.736 56.562 54.840 -0.025 0.000 0.747 129 L CB -0.483 41.549 42.059 -0.044 0.000 0.896 129 L HN 0.368 nan 8.230 nan 0.000 0.432 130 E N 0.611 120.795 120.200 -0.027 0.000 2.047 130 E HA -0.240 4.095 4.350 -0.024 0.000 0.191 130 E C 2.205 178.793 176.600 -0.020 0.000 0.987 130 E CA 1.202 57.584 56.400 -0.030 0.000 0.799 130 E CB 0.092 29.779 29.700 -0.022 0.000 0.752 130 E HN 0.293 nan 8.360 nan 0.000 0.449 131 K N -0.008 120.385 120.400 -0.013 0.000 2.097 131 K HA -0.129 4.177 4.320 -0.024 0.000 0.206 131 K C 1.949 178.542 176.600 -0.013 0.000 1.049 131 K CA 1.351 57.632 56.287 -0.011 0.000 0.933 131 K CB 0.101 32.594 32.500 -0.012 0.000 0.717 131 K HN 0.124 nan 8.250 nan 0.000 0.442 132 E N -0.747 119.443 120.200 -0.016 0.000 2.435 132 E HA -0.019 4.316 4.350 -0.024 0.000 0.195 132 E C 0.918 177.507 176.600 -0.018 0.000 1.029 132 E CA 0.729 57.118 56.400 -0.018 0.000 0.865 132 E CB 0.467 30.153 29.700 -0.023 0.000 0.833 132 E HN 0.489 nan 8.360 nan 0.000 0.510 133 G N 1.490 110.279 108.800 -0.019 0.000 2.160 133 G HA2 -0.284 3.662 3.960 -0.024 0.000 0.244 133 G HA3 -0.284 3.662 3.960 -0.024 0.000 0.244 133 G C 0.772 175.661 174.900 -0.018 0.000 1.022 133 G CA 0.515 45.607 45.100 -0.013 0.000 0.741 133 G HN 0.321 nan 8.290 nan 0.000 0.508 134 V N -3.162 116.727 119.914 -0.041 0.000 3.177 134 V HA 0.520 4.625 4.120 -0.024 0.000 0.342 134 V C 1.561 177.609 176.094 -0.076 0.000 1.379 134 V CA 0.902 63.170 62.300 -0.053 0.000 1.191 134 V CB 0.268 32.050 31.823 -0.068 0.000 1.167 134 V HN 0.267 nan 8.190 nan 0.000 0.471 135 E N 0.296 120.430 120.200 -0.111 0.000 2.051 135 E HA -0.144 4.192 4.350 -0.024 0.000 0.192 135 E C 2.038 178.518 176.600 -0.200 0.000 0.991 135 E CA 1.934 58.219 56.400 -0.191 0.000 0.799 135 E CB -0.309 29.220 29.700 -0.285 0.000 0.748 135 E HN 0.712 nan 8.360 nan 0.000 0.449 136 H N 0.159 119.200 119.070 -0.048 0.000 2.389 136 H HA -0.061 4.481 4.556 -0.025 0.000 0.299 136 H C 2.099 177.395 175.328 -0.053 0.000 1.081 136 H CA 1.401 57.423 56.048 -0.043 0.000 1.345 136 H CB -0.017 29.728 29.762 -0.028 0.000 1.393 136 H HN 0.259 nan 8.280 nan 0.000 0.520 137 Q N 0.437 120.263 119.800 0.045 0.000 2.061 137 Q HA -0.149 4.176 4.340 -0.024 0.000 0.204 137 Q C 2.357 178.321 176.000 -0.061 0.000 0.984 137 Q CA 1.399 57.184 55.803 -0.029 0.000 0.846 137 Q CB -0.052 28.640 28.738 -0.076 0.000 0.902 137 Q HN 0.263 nan 8.270 nan 0.000 0.421 138 L N 0.645 121.820 121.223 -0.080 0.000 2.056 138 L HA -0.134 4.191 4.340 -0.024 0.000 0.207 138 L C 2.249 179.053 176.870 -0.109 0.000 1.078 138 L CA 1.630 56.407 54.840 -0.105 0.000 0.749 138 L CB -0.337 41.648 42.059 -0.123 0.000 0.901 138 L HN 0.104 nan 8.230 nan 0.000 0.433 139 R N -0.697 119.748 120.500 -0.093 0.000 2.096 139 R HA -0.224 4.101 4.340 -0.024 0.000 0.240 139 R C 2.503 178.773 176.300 -0.051 0.000 1.139 139 R CA 1.981 58.032 56.100 -0.081 0.000 0.952 139 R CB -0.479 29.806 30.300 -0.025 0.000 0.854 139 R HN 0.403 nan 8.270 nan 0.000 0.436 140 R N 1.201 121.692 120.500 -0.016 0.000 2.066 140 R HA -0.150 4.176 4.340 -0.024 0.000 0.232 140 R C 1.859 178.149 176.300 -0.016 0.000 1.131 140 R CA 1.680 57.781 56.100 0.002 0.000 0.955 140 R CB -0.052 30.261 30.300 0.021 0.000 0.851 140 R HN 0.296 nan 8.270 nan 0.000 0.432 141 E N 0.322 120.501 120.200 -0.035 0.000 2.058 141 E HA -0.224 4.111 4.350 -0.024 0.000 0.194 141 E C 2.081 178.643 176.600 -0.065 0.000 0.997 141 E CA 1.768 58.151 56.400 -0.029 0.000 0.801 141 E CB -0.164 29.514 29.700 -0.037 0.000 0.746 141 E HN 0.437 nan 8.360 nan 0.000 0.450 142 I N 0.715 121.217 120.570 -0.113 0.000 2.252 142 I HA -0.240 3.916 4.170 -0.024 0.000 0.245 142 I C 2.569 178.618 176.117 -0.112 0.000 1.102 142 I CA 1.016 62.210 61.300 -0.177 0.000 1.385 142 I CB -0.183 37.600 38.000 -0.361 0.000 1.064 142 I HN 0.060 nan 8.210 nan 0.000 0.414 143 E N 1.657 121.826 120.200 -0.051 0.000 2.058 143 E HA -0.205 4.130 4.350 -0.024 0.000 0.194 143 E C 2.030 178.704 176.600 0.122 0.000 0.997 143 E CA 1.608 58.053 56.400 0.076 0.000 0.801 143 E CB -0.193 29.547 29.700 0.066 0.000 0.746 143 E HN 0.431 nan 8.360 nan 0.000 0.450 144 I N 0.110 120.675 120.570 -0.008 0.000 2.133 144 I HA -0.273 3.882 4.170 -0.024 0.000 0.238 144 I C 2.755 178.744 176.117 -0.214 0.000 1.074 144 I CA 1.579 62.821 61.300 -0.096 0.000 1.342 144 I CB -0.355 37.566 38.000 -0.131 0.000 1.053 144 I HN 0.229 nan 8.210 nan 0.000 0.404 145 Q N 0.655 120.265 119.800 -0.317 0.000 2.124 145 Q HA -0.215 4.110 4.340 -0.024 0.000 0.202 145 Q C 2.194 178.100 176.000 -0.157 0.000 0.977 145 Q CA 2.110 57.692 55.803 -0.370 0.000 0.850 145 Q CB -0.027 28.580 28.738 -0.217 0.000 0.901 145 Q HN 0.582 nan 8.270 nan 0.000 0.429 146 S N -1.129 114.510 115.700 -0.102 0.000 2.555 146 S HA -0.109 4.346 4.470 -0.024 0.000 0.230 146 S C 1.032 175.502 174.600 -0.216 0.000 0.978 146 S CA 0.591 58.726 58.200 -0.109 0.000 0.934 146 S CB -0.102 63.071 63.200 -0.045 0.000 0.766 146 S HN 0.468 nan 8.310 nan 0.000 0.533 147 H N -0.175 118.894 119.070 -0.000 0.000 2.672 147 H HA 0.426 4.967 4.556 -0.025 0.000 0.277 147 H C -0.789 174.577 175.328 0.064 0.000 1.074 147 H CA -0.397 55.665 56.048 0.023 0.000 1.173 147 H CB 0.376 30.131 29.762 -0.013 0.000 1.558 147 H HN 0.294 nan 8.280 nan 0.000 0.539 148 L N 1.410 122.714 121.223 0.135 0.000 2.307 148 L HA 0.351 4.676 4.340 -0.024 0.000 0.284 148 L C 0.291 177.240 176.870 0.131 0.000 1.023 148 L CA -0.359 54.616 54.840 0.225 0.000 0.810 148 L CB 1.492 43.620 42.059 0.115 0.000 1.231 148 L HN 0.006 nan 8.230 nan 0.000 0.423 149 R N 2.628 123.206 120.500 0.130 0.000 2.472 149 R HA 0.491 4.816 4.340 -0.024 0.000 0.294 149 R C -1.274 174.891 176.300 -0.224 0.000 1.243 149 R CA -0.684 55.424 56.100 0.012 0.000 1.023 149 R CB 1.468 31.834 30.300 0.110 0.000 1.157 149 R HN 0.645 nan 8.270 nan 0.000 0.530 150 H N 2.008 120.874 119.070 -0.339 0.000 2.974 150 H HA 0.250 4.791 4.556 -0.025 0.000 0.366 150 H C -1.920 173.327 175.328 -0.135 0.000 1.155 150 H CA -1.665 54.156 56.048 -0.378 0.000 1.186 150 H CB 2.332 31.698 29.762 -0.659 0.000 1.799 150 H HN 0.182 nan 8.280 nan 0.000 0.541 151 P HA -0.097 nan 4.420 nan 0.000 0.222 151 P C -0.084 177.278 177.300 0.104 0.000 1.147 151 P CA 1.004 64.064 63.100 -0.067 0.000 0.790 151 P CB 0.454 32.069 31.700 -0.143 0.000 0.780 152 N N -0.269 118.648 118.700 0.362 0.000 2.275 152 N HA 0.229 4.954 4.740 -0.024 0.000 0.236 152 N C 0.130 175.744 175.510 0.174 0.000 1.154 152 N CA 0.009 53.216 53.050 0.261 0.000 0.866 152 N CB 1.023 39.664 38.487 0.257 0.000 1.093 152 N HN 0.276 nan 8.380 nan 0.000 0.515 153 I N 1.232 121.908 120.570 0.176 0.000 2.466 153 I HA 0.212 4.367 4.170 -0.024 0.000 0.289 153 I C -0.297 175.898 176.117 0.130 0.000 1.026 153 I CA -1.013 60.384 61.300 0.162 0.000 1.078 153 I CB 2.460 40.571 38.000 0.185 0.000 1.249 153 I HN -0.188 nan 8.210 nan 0.000 0.429 154 L N 6.309 127.612 121.223 0.133 0.000 2.513 154 L HA 0.102 4.428 4.340 -0.024 0.000 0.272 154 L C 0.475 177.362 176.870 0.029 0.000 1.187 154 L CA 0.391 55.275 54.840 0.073 0.000 0.895 154 L CB 0.108 42.211 42.059 0.074 0.000 1.147 154 L HN 0.515 nan 8.230 nan 0.000 0.483 155 R N 5.077 125.532 120.500 -0.075 0.000 2.438 155 R HA 0.363 4.688 4.340 -0.024 0.000 0.287 155 R C -0.541 175.559 176.300 -0.333 0.000 1.077 155 R CA 0.055 56.040 56.100 -0.192 0.000 1.034 155 R CB 0.572 30.715 30.300 -0.261 0.000 0.993 155 R HN 0.756 nan 8.270 nan 0.000 0.459 156 M N 6.066 125.540 119.600 -0.210 0.000 2.047 156 M HA 0.190 4.655 4.480 -0.024 0.000 0.342 156 M C -0.585 175.664 176.300 -0.085 0.000 1.058 156 M CA -0.281 54.928 55.300 -0.151 0.000 0.991 156 M CB 0.779 33.367 32.600 -0.019 0.000 1.474 156 M HN 0.833 nan 8.290 nan 0.000 0.419 157 Y N 2.694 123.051 120.300 0.094 0.000 2.200 157 Y HA 0.021 4.558 4.550 -0.023 0.000 0.290 157 Y C 1.392 177.320 175.900 0.046 0.000 1.137 157 Y CA 0.513 58.652 58.100 0.065 0.000 1.163 157 Y CB 0.249 38.749 38.460 0.068 0.000 0.988 157 Y HN 0.675 nan 8.280 nan 0.000 0.518 158 N N -2.173 116.660 118.700 0.221 0.000 3.373 158 N HA 0.127 4.852 4.740 -0.024 0.000 0.275 158 N C -2.074 173.561 175.510 0.209 0.000 1.489 158 N CA -0.554 52.554 53.050 0.098 0.000 0.872 158 N CB 0.963 39.529 38.487 0.131 0.000 1.555 158 N HN 0.009 nan 8.380 nan 0.000 0.500 159 Y N -0.785 119.655 120.300 0.234 0.000 2.638 159 Y HA 0.779 5.316 4.550 -0.022 0.000 0.335 159 Y C -0.967 175.170 175.900 0.395 0.000 1.155 159 Y CA -1.210 57.002 58.100 0.187 0.000 1.046 159 Y CB 0.905 39.399 38.460 0.058 0.000 1.303 159 Y HN 0.448 nan 8.280 nan 0.000 0.460 160 F N -1.146 119.053 119.950 0.416 0.000 2.745 160 F HA 0.862 5.378 4.527 -0.017 0.000 0.316 160 F C -1.313 174.795 175.800 0.513 0.000 1.155 160 F CA -1.272 56.969 58.000 0.401 0.000 0.937 160 F CB 1.753 40.932 39.000 0.298 0.000 1.361 160 F HN 0.868 nan 8.300 nan 0.000 0.472 161 H N -1.629 117.706 119.070 0.441 0.000 2.980 161 H HA 0.781 5.322 4.556 -0.025 0.000 0.367 161 H C -1.880 173.666 175.328 0.363 0.000 1.206 161 H CA -0.799 55.444 56.048 0.325 0.000 1.126 161 H CB 2.389 32.248 29.762 0.162 0.000 1.838 161 H HN 0.760 nan 8.280 nan 0.000 0.552 162 D N 0.206 120.778 120.400 0.287 0.000 2.831 162 D HA 0.269 4.894 4.640 -0.024 0.000 0.240 162 D C 0.993 177.371 176.300 0.129 0.000 1.183 162 D CA -1.044 53.042 54.000 0.143 0.000 1.079 162 D CB 0.584 41.523 40.800 0.232 0.000 1.262 162 D HN 0.556 nan 8.370 nan 0.000 0.634 163 R N -0.860 119.706 120.500 0.109 0.000 2.096 163 R HA 0.031 4.356 4.340 -0.024 0.000 0.235 163 R C 1.190 177.555 176.300 0.109 0.000 1.127 163 R CA 1.057 57.218 56.100 0.101 0.000 0.968 163 R CB -0.042 30.307 30.300 0.082 0.000 0.861 163 R HN 0.267 nan 8.270 nan 0.000 0.440 164 K N -0.433 120.029 120.400 0.102 0.000 2.425 164 K HA 0.213 4.518 4.320 -0.024 0.000 0.201 164 K C 0.309 176.908 176.600 -0.001 0.000 1.128 164 K CA 0.247 56.592 56.287 0.098 0.000 1.000 164 K CB 1.139 33.732 32.500 0.155 0.000 0.961 164 K HN 0.031 nan 8.250 nan 0.000 0.555 165 R N 0.106 120.546 120.500 -0.100 0.000 2.795 165 R HA 0.560 4.885 4.340 -0.024 0.000 0.275 165 R C -0.642 175.445 176.300 -0.355 0.000 0.981 165 R CA -0.635 55.212 56.100 -0.421 0.000 0.917 165 R CB 2.079 31.878 30.300 -0.834 0.000 1.202 165 R HN -0.128 nan 8.270 nan 0.000 0.469 166 I N 2.073 122.356 120.570 -0.478 0.000 2.404 166 I HA 0.356 4.512 4.170 -0.024 0.000 0.293 166 I C -1.081 174.675 176.117 -0.600 0.000 0.992 166 I CA -0.734 60.364 61.300 -0.335 0.000 1.149 166 I CB 1.189 39.066 38.000 -0.205 0.000 1.315 166 I HN 0.423 nan 8.210 nan 0.000 0.446 167 Y N 6.019 126.048 120.300 -0.452 0.000 2.341 167 Y HA 0.572 5.111 4.550 -0.019 0.000 0.338 167 Y C -0.432 175.192 175.900 -0.460 0.000 0.965 167 Y CA -0.779 56.945 58.100 -0.627 0.000 1.108 167 Y CB 1.413 39.069 38.460 -1.340 0.000 1.180 167 Y HN 0.254 nan 8.280 nan 0.000 0.458 168 L N 4.689 125.836 121.223 -0.127 0.000 2.287 168 L HA 0.548 4.873 4.340 -0.024 0.000 0.287 168 L C -0.542 176.332 176.870 0.007 0.000 1.022 168 L CA -0.740 54.088 54.840 -0.020 0.000 0.814 168 L CB 1.292 43.333 42.059 -0.030 0.000 1.217 168 L HN 0.605 nan 8.230 nan 0.000 0.420 169 M N 5.357 125.008 119.600 0.084 0.000 2.077 169 M HA 0.432 4.898 4.480 -0.024 0.000 0.348 169 M C -0.812 175.576 176.300 0.148 0.000 1.252 169 M CA 0.091 55.474 55.300 0.139 0.000 1.096 169 M CB 0.680 33.402 32.600 0.202 0.000 1.568 169 M HN 0.425 nan 8.290 nan 0.000 0.456 170 L N 1.784 123.075 121.223 0.113 0.000 2.354 170 L HA 0.454 4.779 4.340 -0.024 0.000 0.269 170 L C 0.315 177.196 176.870 0.020 0.000 1.005 170 L CA -0.887 53.931 54.840 -0.036 0.000 0.819 170 L CB 1.937 44.007 42.059 0.018 0.000 1.311 170 L HN 0.583 nan 8.230 nan 0.000 0.423 171 E N 1.620 121.677 120.200 -0.239 0.000 2.529 171 E HA -0.093 4.242 4.350 -0.024 0.000 0.259 171 E C -1.146 175.575 176.600 0.202 0.000 0.966 171 E CA -0.177 56.263 56.400 0.066 0.000 0.937 171 E CB 0.541 30.224 29.700 -0.028 0.000 0.923 171 E HN 0.326 nan 8.360 nan 0.000 0.468 172 F N 4.159 124.167 119.950 0.097 0.000 2.445 172 F HA 0.379 4.887 4.527 -0.032 0.000 0.359 172 F C -0.304 175.528 175.800 0.053 0.000 1.101 172 F CA -0.945 57.085 58.000 0.050 0.000 1.177 172 F CB 0.721 39.729 39.000 0.013 0.000 1.110 172 F HN 0.424 nan 8.300 nan 0.000 0.522 173 A N 9.360 131.906 122.820 -0.456 0.000 2.478 173 A HA 0.437 4.743 4.320 -0.024 0.000 0.327 173 A C -1.872 175.201 177.584 -0.851 0.000 1.431 173 A CA -1.338 50.424 52.037 -0.458 0.000 1.014 173 A CB -0.231 18.652 19.000 -0.195 0.000 1.143 173 A HN 0.631 nan 8.150 nan 0.000 0.532 174 P HA -0.119 nan 4.420 nan 0.000 0.223 174 P C 0.991 178.123 177.300 -0.280 0.000 1.151 174 P CA 1.007 63.661 63.100 -0.743 0.000 0.787 174 P CB 0.212 31.795 31.700 -0.194 0.000 0.788 175 R N -0.706 119.677 120.500 -0.194 0.000 2.310 175 R HA 0.249 4.574 4.340 -0.024 0.000 0.202 175 R C 1.369 177.619 176.300 -0.083 0.000 0.933 175 R CA 0.546 56.586 56.100 -0.100 0.000 1.054 175 R CB -0.288 29.964 30.300 -0.080 0.000 0.985 175 R HN 0.191 nan 8.270 nan 0.000 0.489 176 G N 1.663 110.391 108.800 -0.120 0.000 2.539 176 G HA2 -0.282 3.663 3.960 -0.024 0.000 0.256 176 G HA3 -0.282 3.663 3.960 -0.024 0.000 0.256 176 G C -0.645 174.234 174.900 -0.036 0.000 1.233 176 G CA -0.487 44.576 45.100 -0.061 0.000 0.936 176 G HN 0.239 nan 8.290 nan 0.000 0.571 177 E N 0.635 120.825 120.200 -0.017 0.000 2.290 177 E HA 0.262 4.597 4.350 -0.024 0.000 0.277 177 E C 1.556 178.137 176.600 -0.032 0.000 1.035 177 E CA -0.192 56.218 56.400 0.016 0.000 0.873 177 E CB 1.558 31.298 29.700 0.066 0.000 1.029 177 E HN 0.520 nan 8.360 nan 0.000 0.419 178 L N 4.596 125.831 121.223 0.020 0.000 2.083 178 L HA -0.251 4.074 4.340 -0.024 0.000 0.209 178 L C 2.329 179.261 176.870 0.103 0.000 1.083 178 L CA 1.390 56.245 54.840 0.024 0.000 0.752 178 L CB -0.272 41.749 42.059 -0.064 0.000 0.899 178 L HN 0.671 nan 8.230 nan 0.000 0.433 179 Y N -0.476 119.865 120.300 0.070 0.000 2.274 179 Y HA -0.197 4.345 4.550 -0.014 0.000 0.290 179 Y C 2.230 178.175 175.900 0.076 0.000 1.145 179 Y CA 1.314 59.458 58.100 0.074 0.000 1.203 179 Y CB -0.620 37.863 38.460 0.039 0.000 0.984 179 Y HN 0.012 nan 8.280 nan 0.000 0.533 180 K N 0.112 119.918 120.400 -0.990 0.000 2.097 180 K HA -0.189 4.116 4.320 -0.024 0.000 0.205 180 K C 2.051 178.531 176.600 -0.198 0.000 1.050 180 K CA 1.565 57.421 56.287 -0.718 0.000 0.938 180 K CB -0.129 32.006 32.500 -0.608 0.000 0.718 180 K HN 0.344 nan 8.250 nan 0.000 0.442 181 E N 1.255 121.426 120.200 -0.049 0.000 2.072 181 E HA -0.176 4.159 4.350 -0.024 0.000 0.191 181 E C 1.814 178.555 176.600 0.236 0.000 0.985 181 E CA 0.724 57.223 56.400 0.165 0.000 0.801 181 E CB -0.117 29.699 29.700 0.195 0.000 0.750 181 E HN 0.093 nan 8.360 nan 0.000 0.452 182 L N 0.938 122.231 121.223 0.116 0.000 2.046 182 L HA -0.158 4.168 4.340 -0.024 0.000 0.208 182 L C 2.391 179.204 176.870 -0.096 0.000 1.077 182 L CA 2.124 56.821 54.840 -0.238 0.000 0.747 182 L CB -0.763 41.183 42.059 -0.189 0.000 0.896 182 L HN 0.287 nan 8.230 nan 0.000 0.432 183 Q N -0.594 119.199 119.800 -0.012 0.000 2.124 183 Q HA -0.275 4.050 4.340 -0.024 0.000 0.202 183 Q C 2.336 178.343 176.000 0.011 0.000 0.977 183 Q CA 1.893 57.703 55.803 0.011 0.000 0.850 183 Q CB -0.128 28.627 28.738 0.029 0.000 0.901 183 Q HN 0.552 nan 8.270 nan 0.000 0.429 184 K N -0.799 119.623 120.400 0.036 0.000 2.057 184 K HA -0.174 4.131 4.320 -0.024 0.000 0.207 184 K C 1.654 178.241 176.600 -0.022 0.000 1.049 184 K CA 1.397 57.697 56.287 0.022 0.000 0.931 184 K CB -0.027 32.517 32.500 0.073 0.000 0.714 184 K HN 0.441 nan 8.250 nan 0.000 0.440 185 H N -1.785 117.272 119.070 -0.020 0.000 2.562 185 H HA 0.068 4.609 4.556 -0.026 0.000 0.267 185 H C 1.421 176.710 175.328 -0.066 0.000 0.959 185 H CA 0.741 56.780 56.048 -0.015 0.000 1.204 185 H CB 1.107 30.905 29.762 0.061 0.000 1.430 185 H HN 0.569 nan 8.280 nan 0.000 0.545 186 G N 1.911 110.715 108.800 0.007 0.000 3.329 186 G HA2 -0.320 3.625 3.960 -0.024 0.000 0.220 186 G HA3 -0.320 3.625 3.960 -0.024 0.000 0.220 186 G C 0.525 175.371 174.900 -0.091 0.000 1.358 186 G CA 0.456 45.533 45.100 -0.038 0.000 0.856 186 G HN 0.551 nan 8.290 nan 0.000 0.551 187 R N -0.614 119.829 120.500 -0.095 0.000 2.739 187 R HA 0.694 5.019 4.340 -0.024 0.000 0.271 187 R C -0.966 175.293 176.300 -0.070 0.000 1.010 187 R CA -1.090 54.927 56.100 -0.139 0.000 0.897 187 R CB 0.723 31.002 30.300 -0.035 0.000 1.236 187 R HN 0.259 nan 8.270 nan 0.000 0.466 188 F N 1.264 121.272 119.950 0.096 0.000 2.375 188 F HA 0.174 4.684 4.527 -0.027 0.000 0.333 188 F C 0.919 176.749 175.800 0.049 0.000 1.104 188 F CA -0.712 57.304 58.000 0.026 0.000 1.149 188 F CB 1.085 40.074 39.000 -0.017 0.000 1.190 188 F HN 0.683 nan 8.300 nan 0.000 0.533 189 D N 0.552 121.082 120.400 0.217 0.000 2.393 189 D HA 0.005 4.630 4.640 -0.024 0.000 0.246 189 D C 0.606 176.995 176.300 0.149 0.000 1.275 189 D CA -0.237 53.845 54.000 0.136 0.000 0.979 189 D CB 0.407 41.243 40.800 0.059 0.000 1.101 189 D HN 0.615 nan 8.370 nan 0.000 0.505 190 E N -1.115 119.177 120.200 0.154 0.000 2.106 190 E HA -0.244 4.092 4.350 -0.024 0.000 0.192 190 E C 1.822 178.385 176.600 -0.060 0.000 0.984 190 E CA 0.906 57.434 56.400 0.213 0.000 0.806 190 E CB -0.050 29.814 29.700 0.273 0.000 0.750 190 E HN 0.637 nan 8.360 nan 0.000 0.458 191 Q N 1.124 120.846 119.800 -0.130 0.000 2.050 191 Q HA -0.241 4.085 4.340 -0.024 0.000 0.202 191 Q C 2.244 178.048 176.000 -0.326 0.000 0.980 191 Q CA 1.524 57.182 55.803 -0.242 0.000 0.840 191 Q CB 0.009 28.628 28.738 -0.198 0.000 0.898 191 Q HN -0.017 nan 8.270 nan 0.000 0.424 192 R N -0.077 120.219 120.500 -0.340 0.000 2.073 192 R HA -0.089 4.237 4.340 -0.024 0.000 0.234 192 R C 2.359 178.268 176.300 -0.651 0.000 1.134 192 R CA 2.116 57.836 56.100 -0.633 0.000 0.952 192 R CB -0.269 29.647 30.300 -0.640 0.000 0.850 192 R HN 0.232 nan 8.270 nan 0.000 0.433 193 S N 0.065 115.650 115.700 -0.191 0.000 2.355 193 S HA -0.103 4.352 4.470 -0.024 0.000 0.222 193 S C 2.011 176.710 174.600 0.165 0.000 1.031 193 S CA 1.059 59.346 58.200 0.145 0.000 0.993 193 S CB -0.395 63.108 63.200 0.505 0.000 0.859 193 S HN 0.543 nan 8.310 nan 0.000 0.453 194 A N 1.606 124.354 122.820 -0.120 0.000 1.902 194 A HA -0.121 4.184 4.320 -0.024 0.000 0.217 194 A C 2.334 179.804 177.584 -0.189 0.000 1.181 194 A CA 2.070 53.884 52.037 -0.371 0.000 0.623 194 A CB -1.424 16.997 19.000 -0.964 0.000 0.818 194 A HN 0.482 nan 8.150 nan 0.000 0.443 195 T N -0.447 113.939 114.554 -0.280 0.000 2.684 195 T HA -0.149 4.186 4.350 -0.024 0.000 0.267 195 T C 1.608 176.244 174.700 -0.105 0.000 1.036 195 T CA 1.599 63.544 62.100 -0.259 0.000 1.148 195 T CB -0.550 68.067 68.868 -0.419 0.000 0.863 195 T HN 0.495 nan 8.240 nan 0.000 0.436 196 F N 0.782 120.661 119.950 -0.119 0.000 2.126 196 F HA -0.147 4.369 4.527 -0.019 0.000 0.299 196 F C 2.651 178.526 175.800 0.124 0.000 1.096 196 F CA 0.479 58.454 58.000 -0.041 0.000 1.255 196 F CB -0.350 38.538 39.000 -0.186 0.000 0.997 196 F HN 0.077 nan 8.300 nan 0.000 0.479 197 M N -0.051 119.771 119.600 0.369 0.000 2.117 197 M HA -0.206 4.259 4.480 -0.024 0.000 0.262 197 M C 2.105 178.521 176.300 0.194 0.000 1.065 197 M CA 1.471 56.957 55.300 0.311 0.000 1.114 197 M CB -1.255 31.556 32.600 0.351 0.000 1.361 197 M HN 0.229 nan 8.290 nan 0.000 0.408 198 E N 0.514 120.792 120.200 0.131 0.000 2.077 198 E HA -0.203 4.133 4.350 -0.024 0.000 0.193 198 E C 1.782 178.448 176.600 0.110 0.000 0.989 198 E CA 1.321 57.776 56.400 0.092 0.000 0.800 198 E CB 0.127 29.848 29.700 0.034 0.000 0.746 198 E HN 0.560 nan 8.360 nan 0.000 0.452 199 E N 0.326 120.602 120.200 0.127 0.000 2.051 199 E HA -0.207 4.128 4.350 -0.024 0.000 0.192 199 E C 2.230 178.911 176.600 0.135 0.000 0.991 199 E CA 0.994 57.483 56.400 0.148 0.000 0.799 199 E CB -0.132 29.666 29.700 0.164 0.000 0.748 199 E HN 0.208 nan 8.360 nan 0.000 0.449 200 L N 1.035 122.340 121.223 0.137 0.000 2.012 200 L HA -0.168 4.157 4.340 -0.024 0.000 0.210 200 L C 2.255 179.155 176.870 0.050 0.000 1.073 200 L CA 2.093 56.982 54.840 0.081 0.000 0.748 200 L CB -0.507 41.618 42.059 0.109 0.000 0.891 200 L HN 0.052 nan 8.230 nan 0.000 0.431 201 A N -0.994 121.876 122.820 0.083 0.000 1.933 201 A HA -0.257 4.048 4.320 -0.024 0.000 0.218 201 A C 2.110 179.744 177.584 0.083 0.000 1.175 201 A CA 1.816 53.897 52.037 0.074 0.000 0.628 201 A CB -0.935 18.121 19.000 0.094 0.000 0.814 201 A HN 0.590 nan 8.150 nan 0.000 0.444 202 D N 0.016 120.478 120.400 0.102 0.000 2.097 202 D HA -0.060 4.565 4.640 -0.024 0.000 0.195 202 D C 2.117 178.433 176.300 0.027 0.000 0.989 202 D CA 1.682 55.775 54.000 0.156 0.000 0.827 202 D CB -0.289 40.657 40.800 0.244 0.000 0.966 202 D HN 0.313 nan 8.370 nan 0.000 0.456 203 A N 0.340 123.053 122.820 -0.178 0.000 1.902 203 A HA -0.080 4.226 4.320 -0.024 0.000 0.217 203 A C 2.594 180.095 177.584 -0.138 0.000 1.181 203 A CA 1.044 52.780 52.037 -0.502 0.000 0.623 203 A CB -0.806 18.025 19.000 -0.282 0.000 0.818 203 A HN 0.357 nan 8.150 nan 0.000 0.443 204 L N -1.451 119.728 121.223 -0.072 0.000 2.093 204 L HA -0.183 4.143 4.340 -0.024 0.000 0.208 204 L C 2.702 179.459 176.870 -0.188 0.000 1.085 204 L CA 1.439 56.198 54.840 -0.135 0.000 0.755 204 L CB -0.670 41.263 42.059 -0.210 0.000 0.904 204 L HN 0.597 nan 8.230 nan 0.000 0.435 205 H N -0.596 118.409 119.070 -0.109 0.000 2.353 205 H HA -0.276 4.265 4.556 -0.025 0.000 0.300 205 H C 2.238 177.623 175.328 0.095 0.000 1.090 205 H CA 2.276 58.321 56.048 -0.005 0.000 1.327 205 H CB -0.111 29.689 29.762 0.063 0.000 1.383 205 H HN 0.348 nan 8.280 nan 0.000 0.508 206 Y N 0.887 121.242 120.300 0.091 0.000 2.128 206 Y HA -0.300 4.235 4.550 -0.025 0.000 0.284 206 Y C 2.948 178.887 175.900 0.065 0.000 1.154 206 Y CA 2.058 60.215 58.100 0.095 0.000 1.149 206 Y CB -0.735 37.772 38.460 0.078 0.000 0.976 206 Y HN 0.258 nan 8.280 nan 0.000 0.505 207 C N -0.090 119.350 119.300 0.233 0.000 2.436 207 C HA -0.205 4.240 4.460 -0.024 0.000 0.277 207 C C 2.542 177.659 174.990 0.212 0.000 1.241 207 C CA 1.604 60.767 59.018 0.241 0.000 1.721 207 C CB -1.547 26.409 27.740 0.360 0.000 2.043 207 C HN 0.648 nan 8.230 nan 0.000 0.472 208 H N 0.152 119.233 119.070 0.018 0.000 2.421 208 H HA -0.109 4.432 4.556 -0.026 0.000 0.298 208 H C 2.098 177.367 175.328 -0.099 0.000 1.087 208 H CA 0.804 56.837 56.048 -0.025 0.000 1.330 208 H CB -0.032 29.710 29.762 -0.032 0.000 1.388 208 H HN 0.522 nan 8.280 nan 0.000 0.526 209 E N 0.942 121.098 120.200 -0.073 0.000 2.265 209 E HA -0.109 4.227 4.350 -0.024 0.000 0.196 209 E C 1.401 177.951 176.600 -0.082 0.000 0.996 209 E CA 0.736 57.061 56.400 -0.126 0.000 0.832 209 E CB 0.016 29.605 29.700 -0.185 0.000 0.756 209 E HN 0.496 nan 8.360 nan 0.000 0.491 210 R N 0.139 120.597 120.500 -0.070 0.000 2.468 210 R HA 0.150 4.476 4.340 -0.024 0.000 0.280 210 R C 0.102 176.459 176.300 0.095 0.000 0.963 210 R CA -0.100 55.976 56.100 -0.040 0.000 1.083 210 R CB 0.299 30.522 30.300 -0.128 0.000 1.200 210 R HN -0.051 nan 8.270 nan 0.000 0.541 211 K N -0.059 120.400 120.400 0.098 0.000 3.069 211 K HA -0.149 4.157 4.320 -0.024 0.000 0.267 211 K C -0.804 175.924 176.600 0.213 0.000 1.082 211 K CA 0.457 56.811 56.287 0.112 0.000 0.782 211 K CB -1.356 31.182 32.500 0.063 0.000 1.230 211 K HN 0.002 nan 8.250 nan 0.000 0.488 212 V N 2.031 122.074 119.914 0.215 0.000 2.383 212 V HA 0.334 4.440 4.120 -0.024 0.000 0.275 212 V C 0.496 176.752 176.094 0.271 0.000 1.036 212 V CA -0.479 61.967 62.300 0.243 0.000 0.889 212 V CB 1.090 33.050 31.823 0.228 0.000 0.985 212 V HN 0.142 nan 8.190 nan 0.000 0.459 213 I N 4.346 125.046 120.570 0.216 0.000 2.359 213 I HA 0.344 4.499 4.170 -0.024 0.000 0.294 213 I C 1.304 177.604 176.117 0.305 0.000 0.987 213 I CA -0.578 60.862 61.300 0.233 0.000 1.225 213 I CB 1.230 39.307 38.000 0.128 0.000 1.366 213 I HN 0.686 nan 8.210 nan 0.000 0.466 214 H N 7.092 126.327 119.070 0.276 0.000 2.317 214 H HA 0.046 4.585 4.556 -0.028 0.000 0.304 214 H C 0.839 176.265 175.328 0.164 0.000 1.067 214 H CA 1.637 57.809 56.048 0.206 0.000 1.352 214 H CB 0.474 30.293 29.762 0.094 0.000 1.398 214 H HN 0.614 nan 8.280 nan 0.000 0.510 215 R N -0.416 120.253 120.500 0.282 0.000 3.954 215 R HA -0.176 4.150 4.340 -0.024 0.000 0.422 215 R C -0.572 175.814 176.300 0.142 0.000 1.091 215 R CA 1.102 57.289 56.100 0.146 0.000 1.168 215 R CB -1.712 28.636 30.300 0.079 0.000 1.752 215 R HN 0.346 nan 8.270 nan 0.000 0.547 216 D N 0.134 120.746 120.400 0.353 0.000 3.118 216 D HA 0.183 4.808 4.640 -0.024 0.000 0.352 216 D C -0.452 175.950 176.300 0.169 0.000 1.498 216 D CA -0.303 53.834 54.000 0.228 0.000 0.759 216 D CB 0.358 41.326 40.800 0.280 0.000 1.251 216 D HN 0.039 nan 8.370 nan 0.000 0.504 217 I N 2.499 123.103 120.570 0.057 0.000 2.587 217 I HA 0.156 4.311 4.170 -0.024 0.000 0.284 217 I C 0.629 176.541 176.117 -0.341 0.000 1.134 217 I CA 0.598 61.784 61.300 -0.190 0.000 1.410 217 I CB -0.186 37.723 38.000 -0.153 0.000 1.392 217 I HN 0.240 nan 8.210 nan 0.000 0.545 218 K N 6.079 126.235 120.400 -0.406 0.000 2.642 218 K HA 0.453 4.758 4.320 -0.024 0.000 0.290 218 K C -2.910 173.532 176.600 -0.264 0.000 1.006 218 K CA -1.244 54.663 56.287 -0.633 0.000 0.869 218 K CB 1.077 33.043 32.500 -0.890 0.000 1.499 218 K HN -0.095 nan 8.250 nan 0.000 0.403 219 P HA -0.167 nan 4.420 nan 0.000 0.216 219 P C 0.352 177.694 177.300 0.070 0.000 1.150 219 P CA 1.371 64.508 63.100 0.061 0.000 0.837 219 P CB 0.136 31.950 31.700 0.190 0.000 0.786 220 E N -0.966 119.232 120.200 -0.004 0.000 2.265 220 E HA -0.122 4.213 4.350 -0.024 0.000 0.196 220 E C 1.016 177.597 176.600 -0.032 0.000 0.996 220 E CA 0.812 57.182 56.400 -0.050 0.000 0.832 220 E CB -0.740 28.833 29.700 -0.211 0.000 0.756 220 E HN 0.259 nan 8.360 nan 0.000 0.491 221 N N -0.121 118.545 118.700 -0.056 0.000 2.268 221 N HA 0.128 4.853 4.740 -0.024 0.000 0.204 221 N C -0.670 174.805 175.510 -0.059 0.000 1.124 221 N CA 0.191 53.211 53.050 -0.050 0.000 0.838 221 N CB 0.503 38.964 38.487 -0.044 0.000 0.994 221 N HN 0.112 nan 8.380 nan 0.000 0.489 222 L N 0.669 121.872 121.223 -0.034 0.000 2.365 222 L HA 0.539 4.864 4.340 -0.024 0.000 0.273 222 L C -0.180 176.676 176.870 -0.023 0.000 1.000 222 L CA -0.634 54.176 54.840 -0.050 0.000 0.819 222 L CB 2.111 44.122 42.059 -0.079 0.000 1.284 222 L HN -0.255 nan 8.230 nan 0.000 0.418 223 L N 2.219 123.423 121.223 -0.032 0.000 2.298 223 L HA 0.661 4.987 4.340 -0.024 0.000 0.268 223 L C -0.494 176.346 176.870 -0.050 0.000 1.010 223 L CA -0.743 54.079 54.840 -0.030 0.000 0.812 223 L CB 2.008 44.053 42.059 -0.023 0.000 1.331 223 L HN 0.542 nan 8.230 nan 0.000 0.450 224 M N -0.093 119.475 119.600 -0.055 0.000 2.326 224 M HA 0.416 4.882 4.480 -0.024 0.000 0.306 224 M C 0.083 176.347 176.300 -0.060 0.000 1.054 224 M CA -0.422 54.857 55.300 -0.036 0.000 0.922 224 M CB 2.020 34.606 32.600 -0.022 0.000 1.632 224 M HN 0.648 nan 8.290 nan 0.000 0.436 225 G N 0.443 109.230 108.800 -0.022 0.000 2.553 225 G HA2 0.101 4.047 3.960 -0.024 0.000 0.278 225 G HA3 0.101 4.047 3.960 -0.024 0.000 0.278 225 G C 0.130 175.036 174.900 0.009 0.000 1.349 225 G CA -0.057 45.038 45.100 -0.008 0.000 1.037 225 G HN 0.830 nan 8.290 nan 0.000 0.508 226 Y N -0.371 119.891 120.300 -0.063 0.000 2.207 226 Y HA -0.057 4.477 4.550 -0.026 0.000 0.287 226 Y C 2.272 178.148 175.900 -0.039 0.000 1.156 226 Y CA 1.975 60.046 58.100 -0.048 0.000 1.182 226 Y CB 0.209 38.657 38.460 -0.019 0.000 0.979 226 Y HN 0.306 nan 8.280 nan 0.000 0.521 227 K N -0.455 119.873 120.400 -0.121 0.000 2.493 227 K HA 0.240 4.545 4.320 -0.024 0.000 0.207 227 K C 0.828 177.340 176.600 -0.148 0.000 1.033 227 K CA 0.479 56.645 56.287 -0.203 0.000 1.161 227 K CB -0.033 32.413 32.500 -0.090 0.000 0.873 227 K HN 0.511 nan 8.250 nan 0.000 0.491 228 G N 2.603 111.336 108.800 -0.112 0.000 2.148 228 G HA2 -0.258 3.688 3.960 -0.024 0.000 0.254 228 G HA3 -0.258 3.688 3.960 -0.024 0.000 0.254 228 G C -0.158 174.753 174.900 0.019 0.000 0.981 228 G CA 0.217 45.274 45.100 -0.072 0.000 0.670 228 G HN 0.492 nan 8.290 nan 0.000 0.528 229 E N 0.820 121.032 120.200 0.021 0.000 2.376 229 E HA 0.278 4.614 4.350 -0.024 0.000 0.266 229 E C 0.770 177.443 176.600 0.121 0.000 1.009 229 E CA -0.671 55.772 56.400 0.072 0.000 0.902 229 E CB 1.464 31.194 29.700 0.050 0.000 0.972 229 E HN 0.633 nan 8.360 nan 0.000 0.439 230 L N 2.636 123.976 121.223 0.195 0.000 2.525 230 L HA -0.011 4.314 4.340 -0.024 0.000 0.278 230 L C -0.279 176.625 176.870 0.058 0.000 1.218 230 L CA 0.527 55.423 54.840 0.094 0.000 0.878 230 L CB 0.279 42.413 42.059 0.124 0.000 1.127 230 L HN 0.382 nan 8.230 nan 0.000 0.492 231 K N 7.253 127.660 120.400 0.012 0.000 2.545 231 K HA 0.391 4.696 4.320 -0.024 0.000 0.252 231 K C -0.836 175.762 176.600 -0.004 0.000 0.948 231 K CA -0.496 55.808 56.287 0.027 0.000 0.827 231 K CB 1.809 34.324 32.500 0.025 0.000 1.128 231 K HN 0.591 nan 8.250 nan 0.000 0.429 232 I N 2.522 123.089 120.570 -0.005 0.000 2.581 232 I HA -0.077 4.078 4.170 -0.024 0.000 0.285 232 I C 1.322 177.433 176.117 -0.009 0.000 1.129 232 I CA 0.228 61.477 61.300 -0.085 0.000 1.397 232 I CB 0.933 38.836 38.000 -0.162 0.000 1.399 232 I HN 0.716 nan 8.210 nan 0.000 0.537 233 A N 5.212 128.011 122.820 -0.035 0.000 2.014 233 A HA 0.052 4.357 4.320 -0.024 0.000 0.210 233 A C 0.705 178.336 177.584 0.079 0.000 1.188 233 A CA 0.477 52.537 52.037 0.039 0.000 0.731 233 A CB 0.189 19.201 19.000 0.019 0.000 0.858 233 A HN 0.716 nan 8.150 nan 0.000 0.464 234 D N -1.709 118.683 120.400 -0.015 0.000 2.649 234 D HA 0.507 5.133 4.640 -0.024 0.000 0.249 234 D C -1.605 174.609 176.300 -0.142 0.000 1.112 234 D CA -0.402 53.605 54.000 0.011 0.000 0.850 234 D CB 1.225 42.019 40.800 -0.009 0.000 1.399 234 D HN 0.075 nan 8.370 nan 0.000 0.503 235 F N 1.582 121.525 119.950 -0.012 0.000 2.881 235 F HA 0.285 4.796 4.527 -0.026 0.000 0.343 235 F C 1.764 177.469 175.800 -0.158 0.000 1.233 235 F CA -0.602 57.325 58.000 -0.122 0.000 1.262 235 F CB 1.335 40.311 39.000 -0.039 0.000 0.980 235 F HN 0.541 nan 8.300 nan 0.000 0.506 236 G N -0.449 108.301 108.800 -0.083 0.000 2.432 236 G HA2 -0.261 3.684 3.960 -0.024 0.000 0.219 236 G HA3 -0.261 3.684 3.960 -0.024 0.000 0.219 236 G C 1.051 175.748 174.900 -0.337 0.000 1.135 236 G CA 0.529 45.496 45.100 -0.222 0.000 0.767 236 G HN 0.556 nan 8.290 nan 0.000 0.550 237 W N 0.956 122.200 121.300 -0.094 0.000 3.132 237 W HA 0.453 5.102 4.660 -0.017 0.000 0.364 237 W C 0.754 177.242 176.519 -0.052 0.000 1.129 237 W CA -0.716 56.590 57.345 -0.065 0.000 1.815 237 W CB 0.558 29.977 29.460 -0.068 0.000 1.099 237 W HN -0.063 nan 8.180 nan 0.000 0.605 238 S N 0.819 116.590 115.700 0.118 0.000 2.593 238 S HA 0.351 4.806 4.470 -0.024 0.000 0.269 238 S C -0.396 174.305 174.600 0.169 0.000 1.334 238 S CA -0.288 57.999 58.200 0.145 0.000 1.015 238 S CB 1.832 65.183 63.200 0.251 0.000 0.912 238 S HN -0.097 nan 8.310 nan 0.000 0.541 239 V N 2.221 122.240 119.914 0.176 0.000 2.851 239 V HA 0.304 4.409 4.120 -0.024 0.000 0.307 239 V C -1.055 175.141 176.094 0.169 0.000 1.129 239 V CA -0.763 61.626 62.300 0.148 0.000 0.932 239 V CB 1.974 33.870 31.823 0.121 0.000 1.024 239 V HN 1.021 nan 8.190 nan 0.000 0.426 240 H N 5.950 125.044 119.070 0.041 0.000 2.782 240 H HA 0.644 5.185 4.556 -0.025 0.000 0.285 240 H C -0.213 175.116 175.328 0.002 0.000 1.093 240 H CA 0.194 56.253 56.048 0.018 0.000 1.410 240 H CB 1.429 31.190 29.762 -0.000 0.000 1.439 240 H HN 0.845 nan 8.280 nan 0.000 0.469 241 A N 7.268 129.947 122.820 -0.235 0.000 2.978 241 A HA 0.281 4.587 4.320 -0.024 0.000 0.341 241 A C -2.078 175.329 177.584 -0.295 0.000 1.105 241 A CA -1.306 50.586 52.037 -0.243 0.000 0.819 241 A CB 0.501 19.427 19.000 -0.122 0.000 1.080 241 A HN 0.623 nan 8.150 nan 0.000 0.476 242 P HA -0.098 nan 4.420 nan 0.000 0.217 242 P C 1.354 178.561 177.300 -0.155 0.000 1.151 242 P CA 1.972 64.901 63.100 -0.285 0.000 0.828 242 P CB 0.416 31.937 31.700 -0.298 0.000 0.788 243 S N -2.907 112.705 115.700 -0.146 0.000 3.019 243 S HA 0.158 4.613 4.470 -0.024 0.000 0.258 243 S C 0.451 174.994 174.600 -0.095 0.000 1.082 243 S CA -0.205 57.935 58.200 -0.099 0.000 0.836 243 S CB -0.448 62.704 63.200 -0.080 0.000 0.834 243 S HN -0.181 nan 8.310 nan 0.000 0.457 244 L N 3.665 124.824 121.223 -0.106 0.000 2.326 244 L HA 0.537 4.863 4.340 -0.024 0.000 0.278 244 L C 0.720 177.515 176.870 -0.125 0.000 1.092 244 L CA -0.121 54.657 54.840 -0.102 0.000 0.810 244 L CB 0.479 42.481 42.059 -0.095 0.000 1.153 244 L HN 0.318 nan 8.230 nan 0.000 0.439 245 R N 2.127 122.552 120.500 -0.126 0.000 2.738 245 R HA 0.263 4.588 4.340 -0.024 0.000 0.268 245 R C 0.002 176.163 176.300 -0.231 0.000 1.062 245 R CA -0.521 55.478 56.100 -0.168 0.000 1.158 245 R CB 0.631 30.848 30.300 -0.138 0.000 1.046 245 R HN 0.427 nan 8.270 nan 0.000 0.493 246 R N 1.080 121.336 120.500 -0.408 0.000 2.720 246 R HA 0.417 4.743 4.340 -0.024 0.000 0.272 246 R C -0.100 175.891 176.300 -0.516 0.000 0.991 246 R CA -1.009 54.777 56.100 -0.523 0.000 1.010 246 R CB 1.640 31.506 30.300 -0.722 0.000 1.141 246 R HN 0.434 nan 8.270 nan 0.000 0.494 250 C N 1.626 120.551 119.300 -0.624 0.000 3.318 250 C HA 1.069 5.514 4.460 -0.024 0.000 0.322 250 C C 0.481 174.898 174.990 -0.955 0.000 1.398 250 C CA 0.325 58.603 59.018 -1.234 0.000 1.339 250 C CB 0.981 27.639 27.740 -1.803 0.000 1.668 250 C HN 1.651 nan 8.230 nan 0.000 0.462 251 G N 0.826 108.901 108.800 -1.209 0.000 2.460 251 G HA2 0.379 4.324 3.960 -0.024 0.000 0.207 251 G HA3 0.379 4.324 3.960 -0.024 0.000 0.207 251 G C -0.675 174.101 174.900 -0.206 0.000 1.170 251 G CA 0.087 44.895 45.100 -0.487 0.000 1.151 251 G HN 1.619 nan 8.290 nan 0.000 0.575 252 T N 0.905 115.415 114.554 -0.074 0.000 2.921 252 T HA 0.506 4.841 4.350 -0.024 0.000 0.297 252 T C 1.200 175.936 174.700 0.059 0.000 1.013 252 T CA 0.271 62.374 62.100 0.006 0.000 0.990 252 T CB 1.970 70.837 68.868 -0.002 0.000 1.023 252 T HN 1.334 nan 8.240 nan 0.000 0.447 253 L N 2.572 123.802 121.223 0.012 0.000 2.011 253 L HA -0.207 4.118 4.340 -0.024 0.000 0.225 253 L C 1.851 178.769 176.870 0.081 0.000 1.084 253 L CA 2.177 57.011 54.840 -0.011 0.000 0.791 253 L CB -0.378 41.571 42.059 -0.184 0.000 0.898 253 L HN 0.703 nan 8.230 nan 0.000 0.440 254 D N -2.192 118.289 120.400 0.134 0.000 2.350 254 D HA -0.157 4.468 4.640 -0.024 0.000 0.216 254 D C 1.461 177.833 176.300 0.120 0.000 0.968 254 D CA 1.092 55.173 54.000 0.135 0.000 0.894 254 D CB 0.080 40.939 40.800 0.097 0.000 0.909 254 D HN 0.509 nan 8.370 nan 0.000 0.520 255 Y N 0.165 120.528 120.300 0.106 0.000 2.449 255 Y HA 0.226 4.766 4.550 -0.017 0.000 0.254 255 Y C 0.866 176.899 175.900 0.221 0.000 1.140 255 Y CA -0.235 57.962 58.100 0.162 0.000 1.272 255 Y CB 0.311 38.812 38.460 0.068 0.000 1.114 255 Y HN -0.207 nan 8.280 nan 0.000 0.525 256 L N 4.217 125.552 121.223 0.187 0.000 2.499 256 L HA 0.091 4.416 4.340 -0.024 0.000 0.273 256 L C -2.100 174.617 176.870 -0.255 0.000 1.195 256 L CA -1.700 53.111 54.840 -0.048 0.000 0.882 256 L CB 0.102 42.073 42.059 -0.147 0.000 1.133 256 L HN -0.094 nan 8.230 nan 0.000 0.483 257 P HA 0.207 nan 4.420 nan 0.000 0.276 257 P C -2.302 174.419 177.300 -0.965 0.000 1.244 257 P CA -1.877 60.454 63.100 -1.283 0.000 0.801 257 P CB 0.441 31.610 31.700 -0.886 0.000 1.006 258 P HA -0.220 nan 4.420 nan 0.000 0.216 258 P C 1.553 178.507 177.300 -0.576 0.000 1.153 258 P CA 1.779 64.418 63.100 -0.769 0.000 0.858 258 P CB -0.208 30.966 31.700 -0.876 0.000 0.789 259 E N -0.492 119.367 120.200 -0.567 0.000 2.153 259 E HA -0.175 4.160 4.350 -0.024 0.000 0.194 259 E C 1.892 178.320 176.600 -0.286 0.000 0.988 259 E CA 1.255 57.430 56.400 -0.375 0.000 0.811 259 E CB -1.143 28.381 29.700 -0.293 0.000 0.746 259 E HN 0.294 nan 8.360 nan 0.000 0.466 260 M N 0.541 119.935 119.600 -0.342 0.000 2.077 260 M HA -0.047 4.418 4.480 -0.024 0.000 0.261 260 M C 2.585 178.709 176.300 -0.293 0.000 1.070 260 M CA 1.356 56.478 55.300 -0.296 0.000 1.125 260 M CB -0.270 32.110 32.600 -0.368 0.000 1.339 260 M HN 0.032 nan 8.290 nan 0.000 0.409 261 I N 0.108 120.453 120.570 -0.376 0.000 2.208 261 I HA -0.293 3.862 4.170 -0.024 0.000 0.245 261 I C 1.791 177.738 176.117 -0.283 0.000 1.097 261 I CA 1.464 62.512 61.300 -0.419 0.000 1.363 261 I CB -0.416 37.262 38.000 -0.537 0.000 1.051 261 I HN 0.352 nan 8.210 nan 0.000 0.413 262 E N 0.494 120.551 120.200 -0.239 0.000 2.502 262 E HA 0.044 4.379 4.350 -0.024 0.000 0.194 262 E C 1.326 177.854 176.600 -0.121 0.000 1.062 262 E CA 0.528 56.833 56.400 -0.158 0.000 0.867 262 E CB 0.123 29.739 29.700 -0.139 0.000 0.888 262 E HN 0.610 nan 8.360 nan 0.000 0.510 263 G N 2.459 111.181 108.800 -0.130 0.000 2.176 263 G HA2 -0.318 3.627 3.960 -0.024 0.000 0.252 263 G HA3 -0.318 3.627 3.960 -0.024 0.000 0.252 263 G C 0.062 174.918 174.900 -0.073 0.000 1.024 263 G CA 0.446 45.492 45.100 -0.090 0.000 0.755 263 G HN 0.170 nan 8.290 nan 0.000 0.507 264 K N 0.417 120.766 120.400 -0.085 0.000 2.102 264 K HA 0.537 4.842 4.320 -0.024 0.000 0.244 264 K C 1.333 177.904 176.600 -0.048 0.000 1.021 264 K CA 0.135 56.380 56.287 -0.069 0.000 0.913 264 K CB 0.449 32.895 32.500 -0.089 0.000 1.062 264 K HN 0.343 nan 8.250 nan 0.000 0.485 265 T N -0.812 113.708 114.554 -0.056 0.000 2.898 265 T HA 0.092 4.427 4.350 -0.024 0.000 0.301 265 T C 0.036 174.711 174.700 -0.043 0.000 1.049 265 T CA -0.483 61.569 62.100 -0.081 0.000 1.095 265 T CB 0.431 69.238 68.868 -0.102 0.000 0.976 265 T HN 0.732 nan 8.240 nan 0.000 0.539 266 H N 0.224 119.238 119.070 -0.094 0.000 2.907 266 H HA 0.744 5.285 4.556 -0.024 0.000 0.361 266 H C -1.119 174.163 175.328 -0.078 0.000 1.194 266 H CA -0.942 55.047 56.048 -0.098 0.000 1.152 266 H CB 2.003 31.695 29.762 -0.118 0.000 1.867 266 H HN 0.778 nan 8.280 nan 0.000 0.561 267 D N -0.647 119.804 120.400 0.085 0.000 2.904 267 D HA 0.006 4.632 4.640 -0.024 0.000 0.290 267 D C 1.161 177.489 176.300 0.047 0.000 1.180 267 D CA -0.459 53.546 54.000 0.009 0.000 1.065 267 D CB 0.145 40.922 40.800 -0.037 0.000 1.386 267 D HN 0.573 nan 8.370 nan 0.000 0.599 268 E N 0.617 120.774 120.200 -0.072 0.000 2.333 268 E HA -0.215 4.120 4.350 -0.024 0.000 0.198 268 E C 0.907 177.491 176.600 -0.027 0.000 1.007 268 E CA 1.002 57.273 56.400 -0.214 0.000 0.845 268 E CB -0.377 28.942 29.700 -0.635 0.000 0.766 268 E HN 0.536 nan 8.360 nan 0.000 0.507 269 K N 1.155 121.582 120.400 0.045 0.000 2.442 269 K HA -0.043 4.262 4.320 -0.024 0.000 0.198 269 K C 2.253 178.938 176.600 0.143 0.000 1.042 269 K CA 1.034 57.393 56.287 0.120 0.000 0.958 269 K CB -0.317 32.239 32.500 0.092 0.000 0.766 269 K HN 0.201 nan 8.250 nan 0.000 0.474 270 V N -0.623 119.352 119.914 0.102 0.000 2.392 270 V HA -0.263 3.842 4.120 -0.024 0.000 0.249 270 V C 1.459 177.667 176.094 0.191 0.000 1.059 270 V CA 1.902 64.250 62.300 0.080 0.000 1.051 270 V CB -0.369 31.415 31.823 -0.066 0.000 0.658 270 V HN 0.123 nan 8.190 nan 0.000 0.455 271 D N 0.332 120.872 120.400 0.234 0.000 2.178 271 D HA -0.049 4.576 4.640 -0.024 0.000 0.202 271 D C 1.977 178.410 176.300 0.222 0.000 0.974 271 D CA 1.160 55.316 54.000 0.259 0.000 0.841 271 D CB -0.127 40.897 40.800 0.373 0.000 0.953 271 D HN 0.423 nan 8.370 nan 0.000 0.478 272 L N 0.254 121.622 121.223 0.242 0.000 2.027 272 L HA -0.109 4.217 4.340 -0.024 0.000 0.206 272 L C 2.228 179.209 176.870 0.185 0.000 1.074 272 L CA 1.113 56.069 54.840 0.194 0.000 0.745 272 L CB -1.106 41.072 42.059 0.200 0.000 0.898 272 L HN 0.284 nan 8.230 nan 0.000 0.433 273 W N -0.031 121.301 121.300 0.052 0.000 2.335 273 W HA -0.280 4.364 4.660 -0.028 0.000 0.311 273 W C 2.488 179.030 176.519 0.038 0.000 1.213 273 W CA 2.001 59.363 57.345 0.029 0.000 1.274 273 W CB -0.597 28.858 29.460 -0.009 0.000 1.148 273 W HN 0.202 nan 8.180 nan 0.000 0.498 274 C N 0.934 120.395 119.300 0.267 0.000 2.422 274 C HA -0.082 4.364 4.460 -0.024 0.000 0.279 274 C C 3.162 178.206 174.990 0.090 0.000 1.305 274 C CA 1.565 60.725 59.018 0.236 0.000 1.757 274 C CB -1.658 26.263 27.740 0.301 0.000 1.962 274 C HN 0.464 nan 8.230 nan 0.000 0.499 275 A N 0.826 123.674 122.820 0.047 0.000 1.972 275 A HA 0.070 4.375 4.320 -0.024 0.000 0.219 275 A C 2.374 179.917 177.584 -0.068 0.000 1.169 275 A CA 2.013 54.053 52.037 0.005 0.000 0.635 275 A CB -1.031 17.992 19.000 0.038 0.000 0.810 275 A HN 0.550 nan 8.150 nan 0.000 0.446 276 G N -0.589 108.119 108.800 -0.152 0.000 2.394 276 G HA2 -0.050 3.895 3.960 -0.024 0.000 0.215 276 G HA3 -0.050 3.895 3.960 -0.024 0.000 0.215 276 G C 1.484 176.198 174.900 -0.310 0.000 1.165 276 G CA 1.125 46.084 45.100 -0.235 0.000 0.784 276 G HN 0.302 nan 8.290 nan 0.000 0.535 277 V N 0.805 120.445 119.914 -0.457 0.000 2.332 277 V HA -0.153 3.952 4.120 -0.024 0.000 0.248 277 V C 2.693 178.562 176.094 -0.376 0.000 1.055 277 V CA 1.650 63.604 62.300 -0.577 0.000 1.038 277 V CB -0.537 30.769 31.823 -0.862 0.000 0.651 277 V HN 0.332 nan 8.190 nan 0.000 0.450 278 L N -0.172 120.945 121.223 -0.176 0.000 2.017 278 L HA -0.193 4.133 4.340 -0.024 0.000 0.208 278 L C 2.495 179.087 176.870 -0.464 0.000 1.073 278 L CA 2.311 56.997 54.840 -0.257 0.000 0.745 278 L CB -0.813 41.086 42.059 -0.268 0.000 0.894 278 L HN 0.456 nan 8.230 nan 0.000 0.432 279 C N -1.316 117.864 119.300 -0.201 0.000 2.413 279 C HA -0.247 4.198 4.460 -0.024 0.000 0.276 279 C C 2.739 177.766 174.990 0.062 0.000 1.248 279 C CA 1.081 60.110 59.018 0.019 0.000 1.742 279 C CB -1.058 26.705 27.740 0.038 0.000 2.017 279 C HN 0.710 nan 8.230 nan 0.000 0.481 280 Y N 1.411 121.626 120.300 -0.142 0.000 2.145 280 Y HA -0.168 4.366 4.550 -0.026 0.000 0.286 280 Y C 2.473 178.332 175.900 -0.068 0.000 1.145 280 Y CA 2.470 60.497 58.100 -0.123 0.000 1.148 280 Y CB -0.661 37.648 38.460 -0.252 0.000 0.981 280 Y HN 0.476 nan 8.280 nan 0.000 0.507 281 E N -0.826 119.460 120.200 0.144 0.000 2.110 281 E HA -0.193 4.143 4.350 -0.024 0.000 0.193 281 E C 1.997 178.704 176.600 0.180 0.000 0.988 281 E CA 1.153 57.629 56.400 0.126 0.000 0.804 281 E CB -0.287 29.458 29.700 0.075 0.000 0.745 281 E HN 0.413 nan 8.360 nan 0.000 0.458 282 F N 0.781 120.817 119.950 0.144 0.000 2.069 282 F HA -0.186 4.324 4.527 -0.028 0.000 0.298 282 F C 2.186 178.069 175.800 0.138 0.000 1.113 282 F CA 1.069 59.196 58.000 0.210 0.000 1.214 282 F CB -0.786 38.466 39.000 0.420 0.000 0.978 282 F HN 0.087 nan 8.300 nan 0.000 0.474 283 L N -1.446 119.970 121.223 0.322 0.000 2.270 283 L HA -0.079 4.247 4.340 -0.024 0.000 0.210 283 L C 1.960 178.939 176.870 0.182 0.000 1.104 283 L CA 0.338 55.313 54.840 0.225 0.000 0.804 283 L CB -0.263 41.871 42.059 0.125 0.000 0.937 283 L HN -0.070 nan 8.230 nan 0.000 0.450 284 V N -1.470 118.477 119.914 0.056 0.000 3.212 284 V HA 0.303 4.409 4.120 -0.024 0.000 0.244 284 V C 1.644 177.798 176.094 0.100 0.000 1.151 284 V CA 0.969 63.322 62.300 0.088 0.000 1.119 284 V CB 0.456 32.125 31.823 -0.257 0.000 0.838 284 V HN 0.531 nan 8.190 nan 0.000 0.470 285 G N -0.144 108.696 108.800 0.068 0.000 2.194 285 G HA2 -0.196 3.749 3.960 -0.024 0.000 0.236 285 G HA3 -0.196 3.749 3.960 -0.024 0.000 0.236 285 G C 0.051 174.993 174.900 0.070 0.000 0.987 285 G CA 0.291 45.415 45.100 0.040 0.000 0.635 285 G HN 0.268 nan 8.290 nan 0.000 0.520 286 M N 0.915 120.580 119.600 0.108 0.000 2.572 286 M HA 0.486 4.951 4.480 -0.024 0.000 0.299 286 M C -2.651 173.727 176.300 0.130 0.000 1.205 286 M CA -2.590 52.775 55.300 0.107 0.000 0.876 286 M CB 1.796 34.454 32.600 0.096 0.000 1.728 286 M HN -0.040 nan 8.290 nan 0.000 0.458 287 P HA 0.253 nan 4.420 nan 0.000 0.274 287 P C -2.227 174.813 177.300 -0.434 0.000 1.231 287 P CA -0.930 62.054 63.100 -0.195 0.000 0.790 287 P CB 0.122 31.696 31.700 -0.209 0.000 0.951 288 P HA -0.037 nan 4.420 nan 0.000 0.223 288 P C 0.490 177.126 177.300 -1.106 0.000 1.151 288 P CA 1.428 63.515 63.100 -1.688 0.000 0.787 288 P CB -0.093 30.081 31.700 -2.544 0.000 0.788 289 F N -0.678 119.078 119.950 -0.324 0.000 2.668 289 F HA 0.237 4.748 4.527 -0.026 0.000 0.301 289 F C 0.656 176.391 175.800 -0.108 0.000 1.106 289 F CA -1.054 56.838 58.000 -0.180 0.000 1.289 289 F CB -0.343 38.585 39.000 -0.121 0.000 1.006 289 F HN -0.199 nan 8.300 nan 0.000 0.535 290 D N 1.764 122.151 120.400 -0.021 0.000 2.662 290 D HA 0.058 4.683 4.640 -0.024 0.000 0.233 290 D C -0.267 176.051 176.300 0.030 0.000 1.129 290 D CA 1.009 55.013 54.000 0.007 0.000 0.851 290 D CB 0.613 41.408 40.800 -0.008 0.000 1.152 290 D HN 0.066 nan 8.370 nan 0.000 0.507 291 S N 3.225 118.949 115.700 0.040 0.000 2.579 291 S HA 0.383 4.839 4.470 -0.024 0.000 0.272 291 S C -1.924 172.703 174.600 0.044 0.000 1.141 291 S CA -0.966 57.257 58.200 0.038 0.000 0.843 291 S CB 1.822 65.045 63.200 0.038 0.000 1.122 291 S HN 0.365 nan 8.310 nan 0.000 0.468 292 P HA 0.020 nan 4.420 nan 0.000 0.222 292 P C 0.111 177.431 177.300 0.035 0.000 1.147 292 P CA 0.725 63.843 63.100 0.030 0.000 0.790 292 P CB 0.079 31.787 31.700 0.013 0.000 0.780 293 S N -2.663 113.062 115.700 0.042 0.000 2.569 293 S HA 0.329 4.784 4.470 -0.024 0.000 0.280 293 S C 0.510 175.167 174.600 0.096 0.000 1.111 293 S CA -0.685 57.535 58.200 0.033 0.000 0.887 293 S CB 0.956 64.139 63.200 -0.027 0.000 1.095 293 S HN -0.105 nan 8.310 nan 0.000 0.476 294 H N 1.849 120.823 119.070 -0.160 0.000 2.421 294 H HA -0.010 4.531 4.556 -0.026 0.000 0.298 294 H C 2.435 177.467 175.328 -0.494 0.000 1.087 294 H CA 2.240 58.095 56.048 -0.323 0.000 1.330 294 H CB -0.877 28.700 29.762 -0.308 0.000 1.388 294 H HN 0.900 nan 8.280 nan 0.000 0.526 295 T N -1.276 113.187 114.554 -0.151 0.000 2.821 295 T HA -0.148 4.187 4.350 -0.024 0.000 0.267 295 T C 1.981 176.652 174.700 -0.048 0.000 1.046 295 T CA 1.453 63.489 62.100 -0.107 0.000 1.139 295 T CB -0.008 68.835 68.868 -0.041 0.000 0.871 295 T HN 0.234 nan 8.240 nan 0.000 0.454 296 E N 1.387 121.566 120.200 -0.034 0.000 2.107 296 E HA -0.056 4.279 4.350 -0.024 0.000 0.191 296 E C 2.250 178.851 176.600 0.002 0.000 0.982 296 E CA 1.543 57.938 56.400 -0.008 0.000 0.809 296 E CB -0.917 28.783 29.700 0.000 0.000 0.756 296 E HN 0.567 nan 8.360 nan 0.000 0.459 297 T N 0.401 114.949 114.554 -0.011 0.000 2.674 297 T HA -0.161 4.174 4.350 -0.024 0.000 0.265 297 T C 1.367 176.101 174.700 0.057 0.000 1.039 297 T CA 1.599 63.712 62.100 0.022 0.000 1.150 297 T CB -0.563 68.302 68.868 -0.006 0.000 0.864 297 T HN 0.287 nan 8.240 nan 0.000 0.427 298 H N 1.021 120.057 119.070 -0.057 0.000 2.319 298 H HA -0.028 4.513 4.556 -0.026 0.000 0.297 298 H C 2.439 177.693 175.328 -0.123 0.000 1.097 298 H CA 1.478 57.466 56.048 -0.100 0.000 1.285 298 H CB -0.419 29.301 29.762 -0.071 0.000 1.368 298 H HN 0.242 nan 8.280 nan 0.000 0.495 299 R N 1.084 121.611 120.500 0.045 0.000 2.083 299 R HA -0.115 4.210 4.340 -0.024 0.000 0.237 299 R C 2.246 178.503 176.300 -0.071 0.000 1.137 299 R CA 1.382 57.471 56.100 -0.017 0.000 0.951 299 R CB -0.004 30.291 30.300 -0.008 0.000 0.851 299 R HN 0.282 nan 8.270 nan 0.000 0.434 300 R N 0.050 120.506 120.500 -0.073 0.000 2.096 300 R HA -0.076 4.249 4.340 -0.024 0.000 0.235 300 R C 2.410 178.459 176.300 -0.418 0.000 1.127 300 R CA 1.568 57.600 56.100 -0.114 0.000 0.968 300 R CB -0.322 30.000 30.300 0.038 0.000 0.861 300 R HN 0.309 nan 8.270 nan 0.000 0.440 301 I N 0.586 120.837 120.570 -0.531 0.000 2.142 301 I HA -0.253 3.902 4.170 -0.024 0.000 0.240 301 I C 2.396 178.253 176.117 -0.434 0.000 1.078 301 I CA 1.352 62.191 61.300 -0.769 0.000 1.343 301 I CB -0.375 37.346 38.000 -0.465 0.000 1.046 301 I HN 0.055 nan 8.210 nan 0.000 0.405 302 V N -1.693 118.066 119.914 -0.259 0.000 2.970 302 V HA -0.103 4.002 4.120 -0.024 0.000 0.260 302 V C 1.377 177.445 176.094 -0.044 0.000 1.100 302 V CA 1.817 64.052 62.300 -0.108 0.000 1.122 302 V CB -1.108 30.671 31.823 -0.074 0.000 0.721 302 V HN 0.379 nan 8.190 nan 0.000 0.483 303 N N -0.001 118.634 118.700 -0.109 0.000 2.336 303 N HA 0.249 4.975 4.740 -0.024 0.000 0.189 303 N C 0.266 175.740 175.510 -0.059 0.000 1.113 303 N CA 0.582 53.575 53.050 -0.095 0.000 0.858 303 N CB 0.559 38.998 38.487 -0.081 0.000 0.970 303 N HN 0.278 nan 8.380 nan 0.000 0.471 304 V N 1.416 121.291 119.914 -0.065 0.000 5.726 304 V HA -0.254 3.852 4.120 -0.024 0.000 0.260 304 V C -0.028 176.123 176.094 0.095 0.000 0.657 304 V CA 0.947 63.271 62.300 0.041 0.000 0.584 304 V CB -1.740 30.198 31.823 0.191 0.000 0.241 304 V HN 0.437 nan 8.190 nan 0.000 0.652 305 D N 1.453 121.901 120.400 0.081 0.000 2.767 305 D HA 0.294 4.919 4.640 -0.024 0.000 0.231 305 D C -0.001 176.376 176.300 0.129 0.000 1.105 305 D CA -0.365 53.690 54.000 0.091 0.000 1.024 305 D CB 0.219 41.051 40.800 0.053 0.000 1.123 305 D HN 0.462 nan 8.370 nan 0.000 0.470 306 L N 2.257 123.496 121.223 0.027 0.000 2.313 306 L HA 0.354 4.679 4.340 -0.024 0.000 0.282 306 L C -0.322 176.331 176.870 -0.360 0.000 1.092 306 L CA 0.115 54.792 54.840 -0.271 0.000 0.831 306 L CB 0.669 42.494 42.059 -0.390 0.000 1.159 306 L HN 0.059 nan 8.230 nan 0.000 0.442 307 K N 6.132 126.306 120.400 -0.376 0.000 2.579 307 K HA 0.325 4.630 4.320 -0.024 0.000 0.225 307 K C -1.128 175.372 176.600 -0.168 0.000 0.992 307 K CA -0.252 55.901 56.287 -0.224 0.000 1.018 307 K CB 0.691 33.133 32.500 -0.096 0.000 1.249 307 K HN 0.337 nan 8.250 nan 0.000 0.489 308 F N 3.285 123.229 119.950 -0.010 0.000 2.543 308 F HA 0.118 4.630 4.527 -0.025 0.000 0.375 308 F C -1.356 174.333 175.800 -0.184 0.000 1.075 308 F CA -1.597 56.348 58.000 -0.091 0.000 1.225 308 F CB 0.016 38.933 39.000 -0.138 0.000 1.099 308 F HN 0.256 nan 8.300 nan 0.000 0.561 309 P HA 0.018 nan 4.420 nan 0.000 0.267 309 P C -2.029 175.039 177.300 -0.388 0.000 1.200 309 P CA -0.876 62.036 63.100 -0.312 0.000 0.772 309 P CB 0.218 31.540 31.700 -0.631 0.000 0.855 310 P HA -0.120 nan 4.420 nan 0.000 0.222 310 P C 0.909 178.150 177.300 -0.099 0.000 1.147 310 P CA 1.020 64.057 63.100 -0.104 0.000 0.790 310 P CB -0.383 31.321 31.700 0.008 0.000 0.780 311 F N -1.969 117.969 119.950 -0.020 0.000 2.661 311 F HA 0.145 4.656 4.527 -0.026 0.000 0.298 311 F C 0.697 176.471 175.800 -0.043 0.000 1.137 311 F CA -0.332 57.654 58.000 -0.024 0.000 1.454 311 F CB -1.310 37.680 39.000 -0.017 0.000 1.103 311 F HN -0.285 nan 8.300 nan 0.000 0.577 312 L N 2.413 123.390 121.223 -0.410 0.000 2.453 312 L HA 0.136 4.461 4.340 -0.024 0.000 0.272 312 L C 1.024 177.784 176.870 -0.184 0.000 1.182 312 L CA -0.501 54.163 54.840 -0.292 0.000 0.858 312 L CB 0.607 42.373 42.059 -0.487 0.000 1.120 312 L HN 0.341 nan 8.230 nan 0.000 0.474 313 S N 0.636 116.262 115.700 -0.122 0.000 2.579 313 S HA 0.031 4.486 4.470 -0.024 0.000 0.275 313 S C 0.640 175.114 174.600 -0.211 0.000 1.345 313 S CA -0.772 57.372 58.200 -0.094 0.000 1.031 313 S CB 1.096 64.314 63.200 0.030 0.000 0.892 313 S HN 0.586 nan 8.310 nan 0.000 0.529 314 D N 2.503 122.820 120.400 -0.139 0.000 2.149 314 D HA -0.021 4.604 4.640 -0.024 0.000 0.198 314 D C 2.098 178.288 176.300 -0.183 0.000 0.990 314 D CA 1.742 55.645 54.000 -0.160 0.000 0.839 314 D CB -0.991 39.765 40.800 -0.074 0.000 0.948 314 D HN 0.784 nan 8.370 nan 0.000 0.460 315 G N 0.490 109.224 108.800 -0.110 0.000 2.421 315 G HA2 -0.258 3.687 3.960 -0.024 0.000 0.216 315 G HA3 -0.258 3.687 3.960 -0.024 0.000 0.216 315 G C 1.757 176.326 174.900 -0.551 0.000 1.171 315 G CA 1.606 46.671 45.100 -0.058 0.000 0.775 315 G HN 0.434 nan 8.290 nan 0.000 0.543 316 S N 0.840 115.907 115.700 -1.055 0.000 2.368 316 S HA -0.068 4.387 4.470 -0.024 0.000 0.225 316 S C 2.129 176.216 174.600 -0.856 0.000 1.030 316 S CA 1.577 58.914 58.200 -1.439 0.000 0.999 316 S CB -0.315 62.169 63.200 -1.194 0.000 0.844 316 S HN 0.450 nan 8.310 nan 0.000 0.459 317 K N 1.042 120.989 120.400 -0.754 0.000 2.097 317 K HA -0.105 4.200 4.320 -0.024 0.000 0.206 317 K C 1.972 178.249 176.600 -0.539 0.000 1.049 317 K CA 1.534 57.252 56.287 -0.948 0.000 0.933 317 K CB -0.381 31.393 32.500 -1.209 0.000 0.717 317 K HN 0.496 nan 8.250 nan 0.000 0.442 318 D N 0.938 121.130 120.400 -0.347 0.000 2.097 318 D HA -0.173 4.452 4.640 -0.024 0.000 0.195 318 D C 1.818 178.043 176.300 -0.125 0.000 0.989 318 D CA 0.694 54.623 54.000 -0.118 0.000 0.827 318 D CB 0.066 40.904 40.800 0.064 0.000 0.966 318 D HN -0.006 nan 8.370 nan 0.000 0.456 319 L N 0.366 121.364 121.223 -0.375 0.000 2.017 319 L HA -0.047 4.278 4.340 -0.024 0.000 0.208 319 L C 2.082 178.813 176.870 -0.232 0.000 1.073 319 L CA 1.549 56.098 54.840 -0.485 0.000 0.745 319 L CB -0.616 41.021 42.059 -0.704 0.000 0.894 319 L HN 0.206 nan 8.230 nan 0.000 0.432 320 I N -0.987 119.447 120.570 -0.228 0.000 2.163 320 I HA -0.314 3.841 4.170 -0.024 0.000 0.243 320 I C 2.408 178.535 176.117 0.017 0.000 1.085 320 I CA 1.501 62.757 61.300 -0.074 0.000 1.347 320 I CB -0.569 37.469 38.000 0.062 0.000 1.044 320 I HN 0.204 nan 8.210 nan 0.000 0.408 321 S N 0.418 116.171 115.700 0.088 0.000 2.383 321 S HA -0.196 4.259 4.470 -0.024 0.000 0.229 321 S C 1.924 176.570 174.600 0.077 0.000 1.030 321 S CA 1.360 59.643 58.200 0.138 0.000 1.002 321 S CB -0.219 63.072 63.200 0.151 0.000 0.829 321 S HN 0.391 nan 8.310 nan 0.000 0.467 322 K N 0.474 120.902 120.400 0.047 0.000 2.288 322 K HA 0.140 4.446 4.320 -0.024 0.000 0.201 322 K C 1.710 178.350 176.600 0.067 0.000 1.048 322 K CA 0.577 56.907 56.287 0.070 0.000 0.956 322 K CB -0.092 32.461 32.500 0.087 0.000 0.746 322 K HN 0.303 nan 8.250 nan 0.000 0.461 323 L N 0.307 121.542 121.223 0.020 0.000 2.202 323 L HA 0.019 4.344 4.340 -0.024 0.000 0.205 323 L C 0.976 177.841 176.870 -0.009 0.000 1.083 323 L CA 0.410 55.257 54.840 0.012 0.000 0.790 323 L CB 0.065 42.098 42.059 -0.042 0.000 0.942 323 L HN 0.064 nan 8.230 nan 0.000 0.452 324 L N 2.043 123.199 121.223 -0.112 0.000 2.583 324 L HA 0.153 4.478 4.340 -0.024 0.000 0.239 324 L C -0.181 176.781 176.870 0.154 0.000 1.347 324 L CA -0.200 54.487 54.840 -0.256 0.000 1.246 324 L CB -0.537 41.233 42.059 -0.481 0.000 1.496 324 L HN 0.133 nan 8.230 nan 0.000 0.413 325 R N -0.172 120.509 120.500 0.301 0.000 2.368 325 R HA 0.076 4.402 4.340 -0.024 0.000 0.302 325 R C 0.608 177.119 176.300 0.351 0.000 1.002 325 R CA -0.625 55.659 56.100 0.307 0.000 0.929 325 R CB 1.000 31.440 30.300 0.234 0.000 1.073 325 R HN 0.208 nan 8.270 nan 0.000 0.464 326 Y N 2.700 123.059 120.300 0.098 0.000 2.114 326 Y HA -0.214 4.322 4.550 -0.024 0.000 0.282 326 Y C 0.551 176.317 175.900 -0.223 0.000 1.165 326 Y CA 1.782 59.793 58.100 -0.148 0.000 1.148 326 Y CB 0.182 38.443 38.460 -0.331 0.000 0.972 326 Y HN 0.432 nan 8.280 nan 0.000 0.504 327 H N 1.321 120.486 119.070 0.158 0.000 2.723 327 H HA 0.107 4.649 4.556 -0.024 0.000 0.294 327 H C -1.655 173.689 175.328 0.026 0.000 1.079 327 H CA -1.890 54.190 56.048 0.055 0.000 1.411 327 H CB 0.913 30.755 29.762 0.134 0.000 1.439 327 H HN 0.233 nan 8.280 nan 0.000 0.474 328 P HA -0.125 nan 4.420 nan 0.000 0.215 328 P C -1.262 176.101 177.300 0.104 0.000 1.157 328 P CA 1.221 64.359 63.100 0.064 0.000 0.874 328 P CB -0.602 31.102 31.700 0.007 0.000 0.790 329 P HA -0.094 nan 4.420 nan 0.000 0.228 329 P C 1.189 178.550 177.300 0.101 0.000 1.151 329 P CA 1.322 64.473 63.100 0.085 0.000 0.770 329 P CB -0.498 31.236 31.700 0.057 0.000 0.786 330 Q N -1.244 118.639 119.800 0.137 0.000 2.392 330 Q HA 0.089 4.414 4.340 -0.024 0.000 0.203 330 Q C 0.513 176.598 176.000 0.142 0.000 0.917 330 Q CA -0.007 55.880 55.803 0.139 0.000 0.939 330 Q CB 0.132 28.976 28.738 0.177 0.000 1.063 330 Q HN 0.326 nan 8.270 nan 0.000 0.516 331 R N 1.073 121.663 120.500 0.149 0.000 2.543 331 R HA 0.105 4.430 4.340 -0.024 0.000 0.277 331 R C -0.295 176.085 176.300 0.133 0.000 1.074 331 R CA -0.461 55.729 56.100 0.150 0.000 1.076 331 R CB 0.419 30.821 30.300 0.171 0.000 0.993 331 R HN 0.018 nan 8.270 nan 0.000 0.459 332 L N 5.626 126.924 121.223 0.124 0.000 2.584 332 L HA 0.074 4.399 4.340 -0.024 0.000 0.272 332 L C -2.166 174.783 176.870 0.130 0.000 1.195 332 L CA -1.061 53.852 54.840 0.122 0.000 0.920 332 L CB 0.108 42.239 42.059 0.119 0.000 1.173 332 L HN 0.461 nan 8.230 nan 0.000 0.489 333 P HA 0.013 nan 4.420 nan 0.000 0.269 333 P C 0.916 178.307 177.300 0.150 0.000 1.217 333 P CA -0.113 63.077 63.100 0.149 0.000 0.783 333 P CB 0.537 32.322 31.700 0.143 0.000 0.898 334 L N 0.992 122.319 121.223 0.174 0.000 2.042 334 L HA -0.224 4.101 4.340 -0.024 0.000 0.210 334 L C 2.231 179.175 176.870 0.123 0.000 1.076 334 L CA 1.723 56.655 54.840 0.155 0.000 0.749 334 L CB -0.693 41.474 42.059 0.179 0.000 0.893 334 L HN 0.427 nan 8.230 nan 0.000 0.432 335 K N 0.109 120.582 120.400 0.121 0.000 2.103 335 K HA -0.143 4.162 4.320 -0.024 0.000 0.207 335 K C 2.107 178.750 176.600 0.072 0.000 1.048 335 K CA 1.504 57.813 56.287 0.037 0.000 0.930 335 K CB -0.627 31.890 32.500 0.028 0.000 0.716 335 K HN 0.449 nan 8.250 nan 0.000 0.444 336 G N 1.104 109.967 108.800 0.104 0.000 2.432 336 G HA2 -0.188 3.758 3.960 -0.024 0.000 0.219 336 G HA3 -0.188 3.758 3.960 -0.024 0.000 0.219 336 G C 1.658 176.654 174.900 0.160 0.000 1.135 336 G CA 0.598 45.771 45.100 0.123 0.000 0.767 336 G HN 0.097 nan 8.290 nan 0.000 0.550 337 V N 1.149 121.150 119.914 0.145 0.000 2.307 337 V HA -0.197 3.908 4.120 -0.024 0.000 0.245 337 V C 2.896 179.089 176.094 0.164 0.000 1.045 337 V CA 2.054 64.448 62.300 0.156 0.000 1.024 337 V CB -0.431 31.467 31.823 0.124 0.000 0.651 337 V HN 0.373 nan 8.190 nan 0.000 0.449 338 M N -0.497 119.171 119.600 0.114 0.000 2.213 338 M HA -0.190 4.275 4.480 -0.024 0.000 0.263 338 M C 1.864 178.215 176.300 0.085 0.000 1.062 338 M CA 1.741 57.091 55.300 0.084 0.000 1.105 338 M CB -0.423 32.203 32.600 0.042 0.000 1.385 338 M HN 0.401 nan 8.290 nan 0.000 0.417 339 E N -1.173 119.084 120.200 0.096 0.000 2.479 339 E HA -0.004 4.332 4.350 -0.024 0.000 0.193 339 E C 0.475 177.135 176.600 0.101 0.000 1.049 339 E CA -0.183 56.263 56.400 0.076 0.000 0.870 339 E CB 0.057 29.790 29.700 0.055 0.000 0.944 339 E HN 0.371 nan 8.360 nan 0.000 0.492 340 H N 1.524 120.642 119.070 0.080 0.000 2.886 340 H HA 0.005 4.547 4.556 -0.024 0.000 0.329 340 H C -1.799 173.595 175.328 0.111 0.000 1.044 340 H CA -1.409 54.704 56.048 0.109 0.000 1.456 340 H CB 1.311 31.168 29.762 0.158 0.000 1.464 340 H HN -0.127 nan 8.280 nan 0.000 0.573 341 P HA -0.164 nan 4.420 nan 0.000 0.217 341 P C 1.379 178.779 177.300 0.166 0.000 1.148 341 P CA 1.267 64.347 63.100 -0.035 0.000 0.828 341 P CB -0.150 31.479 31.700 -0.119 0.000 0.783 342 W N -0.022 121.434 121.300 0.260 0.000 2.381 342 W HA -0.144 4.501 4.660 -0.026 0.000 0.301 342 W C 1.858 178.462 176.519 0.142 0.000 1.205 342 W CA 1.127 58.603 57.345 0.218 0.000 1.285 342 W CB -0.822 28.783 29.460 0.242 0.000 1.133 342 W HN -0.314 nan 8.180 nan 0.000 0.521 343 V N 1.609 121.654 119.914 0.218 0.000 2.295 343 V HA -0.310 3.795 4.120 -0.024 0.000 0.246 343 V C 2.584 178.603 176.094 -0.124 0.000 1.049 343 V CA 2.078 64.337 62.300 -0.067 0.000 1.024 343 V CB -0.928 30.971 31.823 0.125 0.000 0.648 343 V HN 0.028 nan 8.190 nan 0.000 0.447 344 K N 0.545 120.932 120.400 -0.022 0.000 2.063 344 K HA -0.111 4.194 4.320 -0.024 0.000 0.208 344 K C 2.208 178.749 176.600 -0.099 0.000 1.048 344 K CA 1.713 57.970 56.287 -0.049 0.000 0.928 344 K CB -0.765 31.726 32.500 -0.015 0.000 0.713 344 K HN 0.498 nan 8.250 nan 0.000 0.442 345 A N 1.272 124.023 122.820 -0.115 0.000 2.066 345 A HA -0.067 4.238 4.320 -0.024 0.000 0.218 345 A C 1.677 179.138 177.584 -0.204 0.000 1.157 345 A CA 1.160 53.121 52.037 -0.127 0.000 0.670 345 A CB -0.047 18.908 19.000 -0.076 0.000 0.804 345 A HN 0.275 nan 8.150 nan 0.000 0.453 346 N N -1.161 117.334 118.700 -0.342 0.000 2.382 346 N HA 0.045 4.770 4.740 -0.024 0.000 0.200 346 N C 0.401 175.696 175.510 -0.358 0.000 1.122 346 N CA 0.290 53.095 53.050 -0.408 0.000 0.870 346 N CB 0.289 38.351 38.487 -0.709 0.000 1.176 346 N HN 0.287 nan 8.380 nan 0.000 0.474 347 S N 1.265 116.766 115.700 -0.331 0.000 2.549 347 S HA 0.129 4.585 4.470 -0.024 0.000 0.283 347 S C 0.661 175.143 174.600 -0.197 0.000 1.320 347 S CA 0.007 58.053 58.200 -0.257 0.000 1.058 347 S CB 0.435 63.522 63.200 -0.188 0.000 0.882 347 S HN 0.088 nan 8.310 nan 0.000 0.498 348 R N 3.357 123.736 120.500 -0.202 0.000 2.816 348 R HA 0.178 4.503 4.340 -0.024 0.000 0.382 348 R C 0.033 176.245 176.300 -0.146 0.000 1.140 348 R CA -0.406 55.596 56.100 -0.163 0.000 1.050 348 R CB 0.107 30.301 30.300 -0.176 0.000 1.396 348 R HN 0.564 nan 8.270 nan 0.000 0.583 349 R N 1.316 121.742 120.500 -0.122 0.000 2.537 349 R HA 0.147 4.472 4.340 -0.024 0.000 0.280 349 R C -0.783 175.478 176.300 -0.064 0.000 1.058 349 R CA 0.266 56.312 56.100 -0.089 0.000 1.057 349 R CB 0.716 30.982 30.300 -0.056 0.000 0.973 349 R HN -0.118 nan 8.270 nan 0.000 0.438 350 V N 6.783 126.665 119.914 -0.053 0.000 2.531 350 V HA 0.304 4.410 4.120 -0.024 0.000 0.301 350 V C 0.298 176.384 176.094 -0.014 0.000 1.034 350 V CA -0.795 61.485 62.300 -0.033 0.000 0.865 350 V CB 1.868 33.670 31.823 -0.035 0.000 0.995 350 V HN 0.660 nan 8.190 nan 0.000 0.424 351 L N 6.842 128.059 121.223 -0.010 0.000 2.367 351 L HA 0.341 4.667 4.340 -0.024 0.000 0.275 351 L C -1.923 174.952 176.870 0.007 0.000 1.129 351 L CA -1.384 53.451 54.840 -0.007 0.000 0.839 351 L CB 1.077 43.127 42.059 -0.016 0.000 1.133 351 L HN 0.458 nan 8.230 nan 0.000 0.453 352 P HA 0.150 nan 4.420 nan 0.000 0.269 352 P C -2.390 174.932 177.300 0.037 0.000 1.209 352 P CA -0.927 62.198 63.100 0.042 0.000 0.776 352 P CB -0.273 31.460 31.700 0.055 0.000 0.876 353 P HA 0.028 nan 4.420 nan 0.000 0.264 353 P C -0.707 176.626 177.300 0.055 0.000 1.183 353 P CA 0.365 63.489 63.100 0.039 0.000 0.763 353 P CB 0.282 32.006 31.700 0.040 0.000 0.807 354 V N 3.615 123.558 119.914 0.048 0.000 2.715 354 V HA 0.204 4.309 4.120 -0.024 0.000 0.310 354 V C -0.382 175.766 176.094 0.090 0.000 1.054 354 V CA -0.869 61.477 62.300 0.077 0.000 0.928 354 V CB 1.516 33.374 31.823 0.057 0.000 1.007 354 V HN 0.418 nan 8.190 nan 0.000 0.437 355 Y N 4.029 124.341 120.300 0.020 0.000 2.605 355 Y HA 0.402 4.937 4.550 -0.024 0.000 0.336 355 Y C 0.153 176.058 175.900 0.009 0.000 1.111 355 Y CA 0.813 58.920 58.100 0.011 0.000 1.422 355 Y CB 0.351 38.812 38.460 0.002 0.000 1.193 355 Y HN 0.767 nan 8.280 nan 0.000 0.526 356 Q N 0.000 119.539 119.800 -0.435 0.000 2.315 356 Q HA 0.000 4.325 4.340 -0.024 0.000 0.214 356 Q CA 0.000 55.504 55.803 -0.498 0.000 1.022 356 Q CB 0.000 28.099 28.738 -1.064 0.000 1.108 356 Q HN 0.000 nan 8.270 nan 0.000 0.481