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 1rxt_1_A DATA FIRST_RESID 78 DATA SEQUENCE GFTWDALDLG DRGVLKELYT LLNENYVEDD DNMFRFDYSP EFLLWALRPP DATA SEQUENCE GWLPQWHCGV RVVSSRKLVG FISAIPANIH IYDTEKKMVE INFLCVHKKL DATA SEQUENCE RSKRVAPVLI REITRRVHLE GIFQAVYTAG VVLPKPVGTC RYWHRSLNPR DATA SEQUENCE KLIEVKFSHL SRNMTMQRTM KLYRLPETPK TAGLRPMETK DIPVVHQLLT DATA SEQUENCE RYLKQFHLTP VMSQEEVEHW FYPQENXXXX XXIIDTFVVE NANGEVTDFL DATA SEQUENCE SFYTLPSTIM NHPTHKSLKA AYSFYNVHTX XXXXXXXXXX XXXXXXQTPL DATA SEQUENCE LDLMSDALVL AKMKGFDVFN ALDLMENKTF LEKLKFGIGD GNLQYYLYNW DATA SEQUENCE KCPSMGXXXX XXXXXXXXXA EKVGIVLQ 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 78 G HA2 0.000 nan 3.960 nan 0.000 0.244 78 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 78 G C 0.000 175.173 174.900 0.455 0.000 0.946 78 G CA 0.000 45.228 45.100 0.213 0.000 0.502 79 F N 0.369 120.407 119.950 0.147 0.000 2.656 79 F HA 0.565 5.100 4.527 0.013 0.000 0.326 79 F C -0.354 175.570 175.800 0.207 0.000 1.109 79 F CA -0.347 57.789 58.000 0.226 0.000 1.086 79 F CB 2.117 41.177 39.000 0.100 0.000 1.324 79 F HN 0.440 nan 8.300 nan 0.000 0.511 80 T N 1.828 116.505 114.554 0.204 0.000 4.713 80 T HA 0.059 4.417 4.350 0.013 0.000 0.291 80 T C -0.561 174.139 174.700 -0.001 0.000 0.916 80 T CA -0.404 61.745 62.100 0.081 0.000 0.980 80 T CB -0.374 68.526 68.868 0.053 0.000 0.915 80 T HN 0.349 nan 8.240 nan 0.000 0.429 81 W N 2.495 123.568 121.300 -0.378 0.000 1.975 81 W HA 0.541 5.208 4.660 0.013 0.000 0.359 81 W C 0.399 176.794 176.519 -0.207 0.000 1.363 81 W CA 0.615 57.738 57.345 -0.370 0.000 1.376 81 W CB 0.393 29.458 29.460 -0.658 0.000 1.231 81 W HN 0.186 nan 8.180 nan 0.000 0.641 82 D N -0.846 119.607 120.400 0.088 0.000 2.622 82 D HA 0.628 5.276 4.640 0.013 0.000 0.255 82 D C -0.705 175.661 176.300 0.111 0.000 1.246 82 D CA -0.523 53.510 54.000 0.055 0.000 0.795 82 D CB 1.605 42.386 40.800 -0.031 0.000 1.369 82 D HN 0.392 nan 8.370 nan 0.000 0.425 83 A N -0.326 122.558 122.820 0.107 0.000 4.028 83 A HA 0.778 5.106 4.320 0.013 0.000 0.281 83 A C -2.107 175.551 177.584 0.124 0.000 1.061 83 A CA -0.431 51.684 52.037 0.130 0.000 0.580 83 A CB 0.982 20.100 19.000 0.197 0.000 1.662 83 A HN 0.536 nan 8.150 nan 0.000 0.781 84 L N -2.005 119.311 121.223 0.154 0.000 2.775 84 L HA 0.747 5.095 4.340 0.013 0.000 0.263 84 L C -1.271 175.725 176.870 0.209 0.000 1.017 84 L CA 1.322 56.268 54.840 0.176 0.000 0.891 84 L CB 1.703 43.825 42.059 0.106 0.000 1.482 84 L HN 1.845 nan 8.230 nan 0.000 0.410 85 D N 1.855 122.413 120.400 0.264 0.000 2.530 85 D HA 0.802 5.450 4.640 0.013 0.000 0.193 85 D C -1.034 175.388 176.300 0.205 0.000 1.243 85 D CA 0.338 54.457 54.000 0.199 0.000 0.803 85 D CB 0.507 41.405 40.800 0.164 0.000 1.955 85 D HN 2.190 nan 8.370 nan 0.000 0.529 86 L N -0.690 120.586 121.223 0.088 0.000 3.940 86 L HA 0.837 5.185 4.340 0.013 0.000 0.220 86 L C 1.579 178.445 176.870 -0.006 0.000 1.024 86 L CA 0.759 55.623 54.840 0.040 0.000 1.026 86 L CB 0.737 42.869 42.059 0.122 0.000 1.482 86 L HN 2.685 nan 8.230 nan 0.000 0.390 87 G N 0.534 109.307 108.800 -0.046 0.000 4.526 87 G HA2 -0.073 3.895 3.960 0.013 0.000 0.217 87 G HA3 -0.073 3.895 3.960 0.013 0.000 0.217 87 G C 0.380 175.277 174.900 -0.005 0.000 1.428 87 G CA 1.248 46.331 45.100 -0.029 0.000 0.928 87 G HN 2.655 nan 8.290 nan 0.000 0.639 88 D N 1.788 122.193 120.400 0.009 0.000 2.488 88 D HA 0.273 4.921 4.640 0.013 0.000 0.238 88 D C 1.895 178.201 176.300 0.011 0.000 1.138 88 D CA -0.109 53.898 54.000 0.012 0.000 0.873 88 D CB 0.558 41.368 40.800 0.017 0.000 1.183 88 D HN 0.319 nan 8.370 nan 0.000 0.458 89 R N 3.039 123.548 120.500 0.014 0.000 2.088 89 R HA -0.109 4.239 4.340 0.013 0.000 0.232 89 R C 2.105 178.419 176.300 0.024 0.000 1.136 89 R CA 1.476 57.589 56.100 0.022 0.000 0.926 89 R CB -1.304 29.009 30.300 0.022 0.000 0.837 89 R HN 0.681 nan 8.270 nan 0.000 0.429 90 G N 0.982 109.792 108.800 0.016 0.000 2.513 90 G HA2 -0.270 3.698 3.960 0.013 0.000 0.219 90 G HA3 -0.270 3.698 3.960 0.013 0.000 0.219 90 G C 1.617 176.516 174.900 -0.002 0.000 1.160 90 G CA 1.354 46.460 45.100 0.009 0.000 0.767 90 G HN 0.181 nan 8.290 nan 0.000 0.571 91 V N 0.934 120.849 119.914 0.000 0.000 2.227 91 V HA -0.086 4.042 4.120 0.013 0.000 0.238 91 V C 2.610 178.687 176.094 -0.029 0.000 1.039 91 V CA 1.368 63.662 62.300 -0.010 0.000 0.990 91 V CB -0.735 31.091 31.823 0.005 0.000 0.635 91 V HN 0.294 nan 8.190 nan 0.000 0.453 92 L N 0.617 121.829 121.223 -0.019 0.000 2.113 92 L HA -0.369 3.979 4.340 0.013 0.000 0.221 92 L C 2.707 179.597 176.870 0.032 0.000 1.084 92 L CA 3.396 58.223 54.840 -0.022 0.000 0.787 92 L CB -1.477 40.583 42.059 0.001 0.000 0.893 92 L HN 0.595 nan 8.230 nan 0.000 0.440 93 K N 0.595 121.034 120.400 0.065 0.000 1.969 93 K HA -0.230 4.097 4.320 0.013 0.000 0.216 93 K C 1.844 178.273 176.600 -0.285 0.000 1.048 93 K CA 1.906 58.239 56.287 0.077 0.000 0.948 93 K CB -1.429 31.114 32.500 0.071 0.000 0.726 93 K HN 0.770 nan 8.250 nan 0.000 0.442 94 E N 0.430 120.507 120.200 -0.206 0.000 2.273 94 E HA -0.210 4.148 4.350 0.013 0.000 0.198 94 E C 2.025 178.473 176.600 -0.253 0.000 1.002 94 E CA 1.467 57.725 56.400 -0.236 0.000 0.828 94 E CB -0.373 29.249 29.700 -0.130 0.000 0.747 94 E HN 0.347 nan 8.360 nan 0.000 0.491 95 L N 1.376 122.466 121.223 -0.221 0.000 2.005 95 L HA -0.154 4.194 4.340 0.013 0.000 0.207 95 L C 2.500 179.219 176.870 -0.252 0.000 1.072 95 L CA 1.929 56.615 54.840 -0.256 0.000 0.744 95 L CB -0.922 40.951 42.059 -0.309 0.000 0.895 95 L HN 0.385 nan 8.230 nan 0.000 0.433 96 Y N -1.868 118.326 120.300 -0.177 0.000 2.509 96 Y HA -0.005 4.553 4.550 0.013 0.000 0.293 96 Y C 2.003 177.890 175.900 -0.022 0.000 1.133 96 Y CA 1.168 59.202 58.100 -0.109 0.000 1.283 96 Y CB -1.875 36.562 38.460 -0.039 0.000 1.001 96 Y HN 0.078 nan 8.280 nan 0.000 0.555 97 T N 1.665 115.812 114.554 -0.678 0.000 2.746 97 T HA -0.160 4.197 4.350 0.013 0.000 0.267 97 T C 1.748 176.364 174.700 -0.141 0.000 1.039 97 T CA 1.534 63.338 62.100 -0.493 0.000 1.142 97 T CB -0.501 68.115 68.868 -0.420 0.000 0.866 97 T HN 0.372 nan 8.240 nan 0.000 0.444 98 L N 1.575 122.733 121.223 -0.109 0.000 1.943 98 L HA -0.034 4.314 4.340 0.013 0.000 0.215 98 L C 2.008 178.924 176.870 0.077 0.000 1.074 98 L CA 1.748 56.592 54.840 0.006 0.000 0.759 98 L CB -1.018 41.033 42.059 -0.012 0.000 0.888 98 L HN 0.140 nan 8.230 nan 0.000 0.433 99 L N 0.682 121.939 121.223 0.057 0.000 2.349 99 L HA -0.221 4.127 4.340 0.013 0.000 0.220 99 L C 2.394 179.432 176.870 0.279 0.000 1.130 99 L CA 1.501 56.429 54.840 0.146 0.000 0.791 99 L CB -2.254 39.766 42.059 -0.065 0.000 0.918 99 L HN 0.598 nan 8.230 nan 0.000 0.444 100 N N 1.087 119.934 118.700 0.244 0.000 2.084 100 N HA -0.203 4.545 4.740 0.013 0.000 0.190 100 N C 0.620 176.263 175.510 0.221 0.000 1.030 100 N CA 1.314 54.532 53.050 0.279 0.000 0.849 100 N CB 0.329 38.961 38.487 0.242 0.000 1.012 100 N HN 0.248 nan 8.380 nan 0.000 0.423 101 E N -0.331 119.967 120.200 0.163 0.000 3.388 101 E HA 0.292 4.650 4.350 0.013 0.000 0.214 101 E C -0.808 175.862 176.600 0.117 0.000 1.040 101 E CA -0.246 56.232 56.400 0.131 0.000 1.327 101 E CB 0.287 30.044 29.700 0.095 0.000 1.243 101 E HN 0.294 nan 8.360 nan 0.000 0.444 102 N N -1.287 117.509 118.700 0.159 0.000 2.994 102 N HA 0.031 4.778 4.740 0.013 0.000 0.287 102 N C -0.791 174.826 175.510 0.179 0.000 0.846 102 N CA -0.361 52.774 53.050 0.142 0.000 1.256 102 N CB -0.020 38.565 38.487 0.164 0.000 1.330 102 N HN 0.037 nan 8.380 nan 0.000 1.205 103 Y N 3.314 123.676 120.300 0.104 0.000 2.601 103 Y HA 0.143 4.701 4.550 0.013 0.000 0.349 103 Y C -0.451 175.492 175.900 0.071 0.000 1.274 103 Y CA 0.022 58.178 58.100 0.094 0.000 1.863 103 Y CB -0.628 37.916 38.460 0.139 0.000 1.629 103 Y HN -0.176 nan 8.280 nan 0.000 0.439 104 V N 3.978 123.870 119.914 -0.038 0.000 2.834 104 V HA 0.375 4.503 4.120 0.013 0.000 0.313 104 V C -0.226 175.755 176.094 -0.187 0.000 1.060 104 V CA -0.681 61.586 62.300 -0.056 0.000 0.989 104 V CB 2.008 33.825 31.823 -0.010 0.000 1.041 104 V HN 0.602 nan 8.190 nan 0.000 0.459 105 E N -0.566 119.545 120.200 -0.148 0.000 3.640 105 E HA 0.302 4.660 4.350 0.013 0.000 0.157 105 E C -0.344 176.245 176.600 -0.019 0.000 0.974 105 E CA 0.291 56.602 56.400 -0.149 0.000 1.465 105 E CB -0.597 28.930 29.700 -0.288 0.000 1.098 105 E HN 0.630 nan 8.360 nan 0.000 0.414 106 D N -0.325 120.072 120.400 -0.005 0.000 2.506 106 D HA 0.710 5.358 4.640 0.013 0.000 0.272 106 D C 0.374 176.631 176.300 -0.071 0.000 1.214 106 D CA 0.247 54.231 54.000 -0.025 0.000 1.067 106 D CB 0.427 41.146 40.800 -0.135 0.000 1.117 106 D HN 0.296 nan 8.370 nan 0.000 0.578 107 D N -2.989 117.327 120.400 -0.140 0.000 4.018 107 D HA 0.507 5.155 4.640 0.013 0.000 0.260 107 D C 1.586 177.809 176.300 -0.129 0.000 1.574 107 D CA 1.336 55.280 54.000 -0.094 0.000 1.019 107 D CB -0.632 40.146 40.800 -0.036 0.000 1.362 107 D HN 0.714 nan 8.370 nan 0.000 0.648 108 D N -0.383 119.963 120.400 -0.090 0.000 2.133 108 D HA -0.067 4.580 4.640 0.013 0.000 0.192 108 D C 1.222 177.447 176.300 -0.126 0.000 1.001 108 D CA 2.235 56.187 54.000 -0.079 0.000 0.844 108 D CB -1.319 39.458 40.800 -0.038 0.000 0.944 108 D HN 0.768 nan 8.370 nan 0.000 0.447 109 N N -1.191 117.387 118.700 -0.204 0.000 2.255 109 N HA 0.432 5.179 4.740 0.013 0.000 0.260 109 N C 0.152 175.407 175.510 -0.425 0.000 1.288 109 N CA 0.906 53.767 53.050 -0.314 0.000 0.894 109 N CB 0.125 38.322 38.487 -0.484 0.000 1.033 109 N HN 0.806 nan 8.380 nan 0.000 0.477 110 M N -0.938 118.348 119.600 -0.524 0.000 2.037 110 M HA 0.614 5.102 4.480 0.013 0.000 0.255 110 M C -1.653 174.548 176.300 -0.164 0.000 0.914 110 M CA -0.869 54.247 55.300 -0.305 0.000 0.986 110 M CB -0.182 32.363 32.600 -0.092 0.000 1.947 110 M HN 0.740 nan 8.290 nan 0.000 0.419 111 F N -1.602 118.379 119.950 0.052 0.000 2.680 111 F HA 0.902 5.436 4.527 0.012 0.000 0.315 111 F C -0.866 174.994 175.800 0.099 0.000 1.099 111 F CA -1.174 56.863 58.000 0.062 0.000 1.033 111 F CB -0.312 38.707 39.000 0.033 0.000 1.285 111 F HN 1.063 nan 8.300 nan 0.000 0.457 112 R N 1.141 121.877 120.500 0.394 0.000 2.930 112 R HA 0.787 5.135 4.340 0.013 0.000 0.257 112 R C -1.313 175.279 176.300 0.487 0.000 1.107 112 R CA -0.957 55.362 56.100 0.364 0.000 0.999 112 R CB 0.941 31.381 30.300 0.234 0.000 1.209 112 R HN 0.777 nan 8.270 nan 0.000 0.486 113 F N 2.169 122.257 119.950 0.230 0.000 2.506 113 F HA 0.065 4.598 4.527 0.012 0.000 0.369 113 F C 0.849 176.739 175.800 0.151 0.000 1.114 113 F CA -0.326 57.753 58.000 0.131 0.000 1.121 113 F CB 0.802 39.949 39.000 0.245 0.000 1.104 113 F HN 0.580 nan 8.300 nan 0.000 0.564 114 D N 5.034 125.518 120.400 0.140 0.000 2.343 114 D HA 0.025 4.673 4.640 0.013 0.000 0.255 114 D C -1.052 175.219 176.300 -0.049 0.000 1.187 114 D CA -0.059 54.015 54.000 0.123 0.000 0.875 114 D CB 0.587 41.410 40.800 0.039 0.000 1.136 114 D HN 0.316 nan 8.370 nan 0.000 0.469 115 Y N 2.082 122.453 120.300 0.119 0.000 2.341 115 Y HA 0.117 4.674 4.550 0.013 0.000 0.340 115 Y C 1.073 176.919 175.900 -0.090 0.000 0.997 115 Y CA -0.475 57.664 58.100 0.065 0.000 1.149 115 Y CB 1.563 40.114 38.460 0.152 0.000 1.171 115 Y HN 0.245 nan 8.280 nan 0.000 0.494 116 S N 5.052 120.721 115.700 -0.051 0.000 2.560 116 S HA 0.076 4.554 4.470 0.013 0.000 0.284 116 S C -1.513 173.011 174.600 -0.127 0.000 1.327 116 S CA -1.100 57.023 58.200 -0.128 0.000 1.055 116 S CB 0.784 63.954 63.200 -0.051 0.000 0.868 116 S HN 0.491 nan 8.310 nan 0.000 0.506 117 P HA -0.130 nan 4.420 nan 0.000 0.215 117 P C 1.329 178.602 177.300 -0.044 0.000 1.157 117 P CA 1.225 64.189 63.100 -0.226 0.000 0.874 117 P CB 0.133 31.703 31.700 -0.215 0.000 0.790 118 E N -0.950 119.249 120.200 -0.001 0.000 2.033 118 E HA -0.163 4.194 4.350 0.013 0.000 0.189 118 E C 1.833 178.510 176.600 0.128 0.000 0.979 118 E CA 0.893 57.322 56.400 0.049 0.000 0.802 118 E CB -1.494 28.233 29.700 0.045 0.000 0.763 118 E HN 0.018 nan 8.360 nan 0.000 0.449 119 F N 1.308 121.274 119.950 0.027 0.000 2.063 119 F HA -0.337 4.198 4.527 0.013 0.000 0.296 119 F C 1.990 177.921 175.800 0.219 0.000 1.093 119 F CA 2.293 60.369 58.000 0.126 0.000 1.229 119 F CB -0.723 38.328 39.000 0.085 0.000 0.971 119 F HN 0.118 nan 8.300 nan 0.000 0.491 120 L N -0.655 120.685 121.223 0.195 0.000 1.991 120 L HA -0.333 4.015 4.340 0.013 0.000 0.221 120 L C 2.451 179.269 176.870 -0.087 0.000 1.079 120 L CA 1.781 56.609 54.840 -0.020 0.000 0.778 120 L CB -1.019 40.956 42.059 -0.139 0.000 0.893 120 L HN 0.206 nan 8.230 nan 0.000 0.437 121 L N -1.593 119.593 121.223 -0.060 0.000 2.129 121 L HA -0.250 4.098 4.340 0.013 0.000 0.212 121 L C 2.212 179.046 176.870 -0.060 0.000 1.087 121 L CA 1.819 56.603 54.840 -0.092 0.000 0.757 121 L CB -0.825 41.196 42.059 -0.063 0.000 0.896 121 L HN 0.406 nan 8.230 nan 0.000 0.434 122 W N 0.167 121.334 121.300 -0.222 0.000 2.402 122 W HA -0.120 4.547 4.660 0.012 0.000 0.286 122 W C 2.272 178.580 176.519 -0.352 0.000 1.221 122 W CA 1.572 58.715 57.345 -0.337 0.000 1.257 122 W CB -0.039 29.140 29.460 -0.468 0.000 1.120 122 W HN 0.097 nan 8.180 nan 0.000 0.551 123 A N -0.434 122.212 122.820 -0.290 0.000 1.920 123 A HA 0.084 4.412 4.320 0.013 0.000 0.209 123 A C 1.902 179.545 177.584 0.098 0.000 1.229 123 A CA 0.931 52.923 52.037 -0.075 0.000 0.671 123 A CB -0.783 18.239 19.000 0.038 0.000 0.886 123 A HN 0.224 nan 8.150 nan 0.000 0.461 124 L N -0.651 120.563 121.223 -0.014 0.000 2.551 124 L HA 0.055 4.403 4.340 0.013 0.000 0.228 124 L C 0.767 177.557 176.870 -0.133 0.000 1.153 124 L CA 0.531 55.329 54.840 -0.070 0.000 0.851 124 L CB -0.133 41.800 42.059 -0.211 0.000 0.959 124 L HN 0.231 nan 8.230 nan 0.000 0.451 125 R N 0.365 120.727 120.500 -0.231 0.000 2.738 125 R HA 0.269 4.616 4.340 0.013 0.000 0.280 125 R C -2.430 173.668 176.300 -0.337 0.000 1.456 125 R CA -1.226 54.568 56.100 -0.509 0.000 1.612 125 R CB 0.886 30.766 30.300 -0.701 0.000 1.286 125 R HN 0.022 nan 8.270 nan 0.000 0.660 126 P HA 0.320 nan 4.420 nan 0.000 0.293 126 P C -2.705 174.663 177.300 0.114 0.000 1.304 126 P CA -1.942 61.140 63.100 -0.030 0.000 0.767 126 P CB 0.242 32.198 31.700 0.426 0.000 1.247 127 P HA 0.234 nan 4.420 nan 0.000 0.275 127 P C 0.614 178.024 177.300 0.183 0.000 1.276 127 P CA 0.928 64.096 63.100 0.112 0.000 0.782 127 P CB -0.339 31.397 31.700 0.060 0.000 0.851 128 G N 2.644 111.546 108.800 0.170 0.000 2.175 128 G HA2 -0.126 3.842 3.960 0.013 0.000 0.182 128 G HA3 -0.126 3.842 3.960 0.013 0.000 0.182 128 G C -0.088 174.913 174.900 0.169 0.000 1.003 128 G CA -0.661 44.511 45.100 0.119 0.000 0.666 128 G HN 0.559 nan 8.290 nan 0.000 0.506 129 W N 0.665 122.034 121.300 0.115 0.000 2.112 129 W HA 0.664 5.332 4.660 0.013 0.000 0.349 129 W C -0.615 175.902 176.519 -0.004 0.000 1.289 129 W CA -0.570 56.885 57.345 0.184 0.000 1.256 129 W CB 0.294 29.880 29.460 0.211 0.000 1.148 129 W HN 0.123 nan 8.180 nan 0.000 0.590 130 L N 3.190 124.394 121.223 -0.033 0.000 2.410 130 L HA 0.201 4.549 4.340 0.013 0.000 0.270 130 L C -1.505 175.171 176.870 -0.323 0.000 0.983 130 L CA -2.211 52.258 54.840 -0.617 0.000 0.822 130 L CB 2.271 43.651 42.059 -1.132 0.000 1.285 130 L HN 0.085 nan 8.230 nan 0.000 0.409 131 P HA -0.243 nan 4.420 nan 0.000 0.216 131 P C 1.042 178.286 177.300 -0.092 0.000 1.157 131 P CA 1.129 64.123 63.100 -0.176 0.000 0.880 131 P CB 0.120 31.689 31.700 -0.219 0.000 0.791 132 Q N -1.887 117.804 119.800 -0.182 0.000 2.491 132 Q HA -0.119 4.228 4.340 0.013 0.000 0.214 132 Q C 0.592 176.695 176.000 0.171 0.000 0.970 132 Q CA 0.924 56.691 55.803 -0.059 0.000 0.960 132 Q CB -1.077 27.578 28.738 -0.139 0.000 0.996 132 Q HN 0.392 nan 8.270 nan 0.000 0.524 133 W N 0.377 121.779 121.300 0.169 0.000 3.127 133 W HA 0.211 4.879 4.660 0.014 0.000 0.344 133 W C -0.149 176.555 176.519 0.307 0.000 1.151 133 W CA -0.544 56.933 57.345 0.219 0.000 1.765 133 W CB 0.099 29.713 29.460 0.257 0.000 1.085 133 W HN 0.258 nan 8.180 nan 0.000 0.596 134 H N -0.697 118.528 119.070 0.258 0.000 2.452 134 H HA 0.232 4.796 4.556 0.013 0.000 0.240 134 H C 0.493 175.878 175.328 0.095 0.000 1.498 134 H CA -1.269 54.888 56.048 0.181 0.000 1.142 134 H CB -0.748 29.266 29.762 0.420 0.000 1.599 134 H HN -0.308 nan 8.280 nan 0.000 0.527 135 C N 0.859 120.171 119.300 0.019 0.000 2.641 135 C HA 0.423 4.891 4.460 0.013 0.000 0.412 135 C C 1.612 176.661 174.990 0.098 0.000 1.312 135 C CA 0.367 59.406 59.018 0.034 0.000 1.838 135 C CB -0.359 27.364 27.740 -0.029 0.000 2.682 135 C HN 0.895 nan 8.230 nan 0.000 0.627 136 G N -0.079 108.827 108.800 0.177 0.000 2.818 136 G HA2 0.868 4.836 3.960 0.013 0.000 0.286 136 G HA3 0.868 4.836 3.960 0.013 0.000 0.286 136 G C -1.441 173.559 174.900 0.167 0.000 1.364 136 G CA 0.062 45.303 45.100 0.235 0.000 0.938 136 G HN 1.484 nan 8.290 nan 0.000 0.490 137 V N -1.811 118.187 119.914 0.140 0.000 2.775 137 V HA 0.862 4.989 4.120 0.013 0.000 0.295 137 V C -0.194 175.886 176.094 -0.024 0.000 1.226 137 V CA -0.232 62.106 62.300 0.064 0.000 0.934 137 V CB 0.883 32.741 31.823 0.058 0.000 1.056 137 V HN 1.452 nan 8.190 nan 0.000 0.436 138 R N 3.079 123.459 120.500 -0.200 0.000 2.832 138 R HA 0.945 5.293 4.340 0.013 0.000 0.271 138 R C -0.234 175.827 176.300 -0.398 0.000 0.996 138 R CA -0.147 55.802 56.100 -0.253 0.000 0.977 138 R CB 1.589 31.791 30.300 -0.165 0.000 1.168 138 R HN 1.764 nan 8.270 nan 0.000 0.482 139 V N 2.077 121.862 119.914 -0.214 0.000 2.763 139 V HA -0.022 4.106 4.120 0.013 0.000 0.306 139 V C 2.034 178.007 176.094 -0.201 0.000 1.059 139 V CA 0.285 62.483 62.300 -0.170 0.000 1.138 139 V CB 1.366 33.091 31.823 -0.163 0.000 0.940 139 V HN 0.762 nan 8.190 nan 0.000 0.489 140 V N 3.459 123.327 119.914 -0.076 0.000 2.409 140 V HA -0.307 3.821 4.120 0.013 0.000 0.261 140 V C 1.907 178.072 176.094 0.119 0.000 1.099 140 V CA 2.399 64.779 62.300 0.135 0.000 1.100 140 V CB -0.864 31.023 31.823 0.108 0.000 0.677 140 V HN 1.020 nan 8.190 nan 0.000 0.460 141 S N -0.758 114.953 115.700 0.017 0.000 2.116 141 S HA 0.008 4.486 4.470 0.013 0.000 0.173 141 S C 1.487 176.130 174.600 0.071 0.000 1.419 141 S CA 0.896 59.119 58.200 0.038 0.000 2.163 141 S CB -0.005 63.190 63.200 -0.008 0.000 0.340 141 S HN 0.560 nan 8.310 nan 0.000 0.358 142 S N -0.332 115.391 115.700 0.038 0.000 4.207 142 S HA 0.246 4.724 4.470 0.013 0.000 0.177 142 S C 0.587 175.199 174.600 0.020 0.000 0.981 142 S CA -0.470 57.768 58.200 0.064 0.000 1.097 142 S CB -0.333 62.909 63.200 0.070 0.000 1.525 142 S HN 0.350 nan 8.310 nan 0.000 0.686 143 R N 3.399 123.902 120.500 0.005 0.000 4.045 143 R HA 0.156 4.504 4.340 0.013 0.000 0.174 143 R C -0.990 175.282 176.300 -0.046 0.000 1.805 143 R CA 0.560 56.651 56.100 -0.015 0.000 1.368 143 R CB -1.236 29.056 30.300 -0.014 0.000 1.362 143 R HN 0.201 nan 8.270 nan 0.000 0.777 144 K N 2.819 123.182 120.400 -0.062 0.000 2.987 144 K HA 0.098 4.425 4.320 0.013 0.000 0.224 144 K C -1.420 175.112 176.600 -0.114 0.000 1.209 144 K CA -0.735 55.487 56.287 -0.107 0.000 0.971 144 K CB 0.741 33.166 32.500 -0.126 0.000 1.252 144 K HN 0.125 nan 8.250 nan 0.000 0.580 145 L N 2.555 123.725 121.223 -0.089 0.000 2.410 145 L HA 0.125 4.472 4.340 0.013 0.000 0.273 145 L C 0.585 177.408 176.870 -0.078 0.000 1.144 145 L CA 0.525 55.331 54.840 -0.056 0.000 0.863 145 L CB 1.156 43.196 42.059 -0.033 0.000 1.140 145 L HN 0.429 nan 8.230 nan 0.000 0.463 146 V N 1.977 121.876 119.914 -0.025 0.000 3.337 146 V HA 0.770 4.898 4.120 0.013 0.000 0.307 146 V C 0.237 176.402 176.094 0.117 0.000 1.505 146 V CA 0.435 62.745 62.300 0.016 0.000 1.072 146 V CB -0.033 31.782 31.823 -0.013 0.000 0.929 146 V HN 0.949 nan 8.190 nan 0.000 0.455 147 G N -0.190 108.686 108.800 0.127 0.000 2.667 147 G HA2 0.640 4.607 3.960 0.013 0.000 0.294 147 G HA3 0.640 4.607 3.960 0.013 0.000 0.294 147 G C -2.098 172.950 174.900 0.246 0.000 1.467 147 G CA -0.512 44.689 45.100 0.168 0.000 0.852 147 G HN 0.421 nan 8.290 nan 0.000 0.521 148 F N 0.413 120.399 119.950 0.059 0.000 2.745 148 F HA 0.874 5.408 4.527 0.013 0.000 0.316 148 F C -1.829 174.005 175.800 0.056 0.000 1.155 148 F CA -1.153 56.874 58.000 0.046 0.000 0.937 148 F CB 2.253 41.255 39.000 0.005 0.000 1.361 148 F HN 0.720 nan 8.300 nan 0.000 0.472 149 I N 2.061 121.883 120.570 -1.247 0.000 2.743 149 I HA 0.379 4.557 4.170 0.013 0.000 0.284 149 I C -1.477 174.062 176.117 -0.962 0.000 1.596 149 I CA 0.144 60.996 61.300 -0.747 0.000 1.066 149 I CB 1.193 38.980 38.000 -0.355 0.000 1.473 149 I HN 0.605 nan 8.210 nan 0.000 0.428 150 S N 5.002 120.436 115.700 -0.443 0.000 2.666 150 S HA 0.972 5.450 4.470 0.013 0.000 0.279 150 S C -0.043 174.476 174.600 -0.135 0.000 1.149 150 S CA 0.236 58.320 58.200 -0.194 0.000 1.020 150 S CB 1.459 64.790 63.200 0.220 0.000 1.127 150 S HN 1.899 nan 8.310 nan 0.000 0.537 151 A N 1.540 124.336 122.820 -0.039 0.000 2.249 151 A HA 0.250 4.578 4.320 0.013 0.000 0.238 151 A C -0.176 177.406 177.584 -0.003 0.000 1.638 151 A CA -0.650 51.299 52.037 -0.146 0.000 1.716 151 A CB -1.216 17.541 19.000 -0.406 0.000 0.959 151 A HN 0.914 nan 8.150 nan 0.000 0.901 152 I N -0.769 119.870 120.570 0.115 0.000 2.618 152 I HA 0.419 4.596 4.170 0.013 0.000 0.284 152 I C -2.522 173.711 176.117 0.193 0.000 1.146 152 I CA -1.559 59.896 61.300 0.259 0.000 1.425 152 I CB 0.276 38.432 38.000 0.261 0.000 1.383 152 I HN 0.079 nan 8.210 nan 0.000 0.562 153 P HA 0.210 nan 4.420 nan 0.000 0.268 153 P C -0.466 176.962 177.300 0.213 0.000 1.204 153 P CA 0.146 63.405 63.100 0.266 0.000 0.768 153 P CB 1.121 33.065 31.700 0.406 0.000 0.842 154 A N 3.244 126.154 122.820 0.150 0.000 2.681 154 A HA 0.719 5.046 4.320 0.013 0.000 0.278 154 A C -0.869 176.789 177.584 0.122 0.000 1.272 154 A CA -0.352 51.765 52.037 0.133 0.000 0.750 154 A CB 1.040 20.091 19.000 0.085 0.000 1.351 154 A HN 0.481 nan 8.150 nan 0.000 0.514 155 N N 0.796 119.558 118.700 0.104 0.000 2.725 155 N HA 0.204 4.952 4.740 0.013 0.000 0.225 155 N C -0.390 175.159 175.510 0.064 0.000 1.465 155 N CA -0.059 53.044 53.050 0.089 0.000 0.830 155 N CB 0.544 39.095 38.487 0.107 0.000 1.460 155 N HN 0.804 nan 8.380 nan 0.000 0.538 156 I N -1.994 118.599 120.570 0.038 0.000 3.292 156 I HA 0.228 4.406 4.170 0.013 0.000 0.279 156 I C 0.493 176.593 176.117 -0.027 0.000 1.268 156 I CA 0.150 61.456 61.300 0.011 0.000 1.342 156 I CB 0.191 38.180 38.000 -0.019 0.000 1.366 156 I HN 0.319 nan 8.210 nan 0.000 0.615 157 H N 4.038 123.089 119.070 -0.032 0.000 3.108 157 H HA 0.589 5.153 4.556 0.013 0.000 0.301 157 H C -0.462 174.829 175.328 -0.061 0.000 1.139 157 H CA -0.272 55.748 56.048 -0.047 0.000 1.552 157 H CB 0.379 30.148 29.762 0.010 0.000 1.663 157 H HN 0.713 nan 8.280 nan 0.000 0.517 158 I N -0.169 120.308 120.570 -0.156 0.000 4.518 158 I HA 0.319 4.497 4.170 0.013 0.000 0.231 158 I C 1.470 177.606 176.117 0.032 0.000 1.003 158 I CA -0.316 60.921 61.300 -0.104 0.000 1.610 158 I CB -1.135 36.673 38.000 -0.321 0.000 1.481 158 I HN 0.561 nan 8.210 nan 0.000 0.462 159 Y N 2.287 122.548 120.300 -0.065 0.000 2.546 159 Y HA 0.048 4.606 4.550 0.013 0.000 0.455 159 Y C 1.197 177.122 175.900 0.041 0.000 1.363 159 Y CA 0.473 58.636 58.100 0.105 0.000 2.050 159 Y CB -0.070 38.591 38.460 0.335 0.000 1.778 159 Y HN 0.237 nan 8.280 nan 0.000 0.675 160 D N 0.549 120.905 120.400 -0.072 0.000 2.490 160 D HA -0.002 4.646 4.640 0.013 0.000 0.255 160 D C -0.328 176.026 176.300 0.090 0.000 1.248 160 D CA 0.664 54.632 54.000 -0.055 0.000 0.887 160 D CB -0.548 40.211 40.800 -0.069 0.000 0.978 160 D HN 0.240 nan 8.370 nan 0.000 0.491 161 T N -0.358 114.264 114.554 0.114 0.000 2.900 161 T HA 0.114 4.472 4.350 0.013 0.000 0.303 161 T C -1.402 173.290 174.700 -0.014 0.000 1.142 161 T CA -0.728 61.424 62.100 0.086 0.000 1.007 161 T CB 2.331 71.313 68.868 0.189 0.000 1.156 161 T HN -0.130 nan 8.240 nan 0.000 0.490 162 E N 2.479 122.680 120.200 0.002 0.000 2.167 162 E HA 0.436 4.794 4.350 0.013 0.000 0.247 162 E C -0.435 176.158 176.600 -0.012 0.000 0.961 162 E CA -0.559 55.833 56.400 -0.013 0.000 0.797 162 E CB 0.106 29.819 29.700 0.022 0.000 1.182 162 E HN 0.718 nan 8.360 nan 0.000 0.437 163 K N 3.935 124.284 120.400 -0.085 0.000 2.276 163 K HA 0.136 4.463 4.320 0.013 0.000 0.285 163 K C 0.070 176.676 176.600 0.010 0.000 1.062 163 K CA -0.523 55.742 56.287 -0.036 0.000 0.918 163 K CB 0.533 32.951 32.500 -0.136 0.000 1.055 163 K HN 0.429 nan 8.250 nan 0.000 0.477 164 K N 2.141 122.578 120.400 0.062 0.000 2.351 164 K HA 0.426 4.754 4.320 0.013 0.000 0.287 164 K C 0.139 176.795 176.600 0.092 0.000 1.068 164 K CA 0.349 56.686 56.287 0.083 0.000 0.998 164 K CB -0.070 32.492 32.500 0.102 0.000 0.968 164 K HN 0.754 nan 8.250 nan 0.000 0.464 165 M N 3.179 122.825 119.600 0.077 0.000 2.821 165 M HA 0.610 5.098 4.480 0.013 0.000 0.294 165 M C -1.263 175.070 176.300 0.056 0.000 1.195 165 M CA -0.763 54.583 55.300 0.076 0.000 0.784 165 M CB 1.496 34.139 32.600 0.071 0.000 1.755 165 M HN 0.404 nan 8.290 nan 0.000 0.477 166 V N -0.205 119.717 119.914 0.012 0.000 2.960 166 V HA 0.707 4.835 4.120 0.013 0.000 0.315 166 V C -0.987 175.092 176.094 -0.026 0.000 1.087 166 V CA -0.496 61.774 62.300 -0.050 0.000 0.982 166 V CB 2.194 33.866 31.823 -0.252 0.000 1.039 166 V HN 1.018 nan 8.190 nan 0.000 0.437 167 E N 5.822 126.006 120.200 -0.026 0.000 2.121 167 E HA 0.389 4.746 4.350 0.013 0.000 0.255 167 E C -0.911 175.656 176.600 -0.055 0.000 0.906 167 E CA -0.585 55.813 56.400 -0.005 0.000 0.745 167 E CB 1.200 30.895 29.700 -0.008 0.000 1.155 167 E HN 0.455 nan 8.360 nan 0.000 0.424 168 I N 2.472 122.990 120.570 -0.086 0.000 2.496 168 I HA 0.202 4.380 4.170 0.013 0.000 0.285 168 I C 0.415 176.441 176.117 -0.151 0.000 1.080 168 I CA 0.200 61.383 61.300 -0.194 0.000 1.404 168 I CB -0.155 37.618 38.000 -0.379 0.000 1.403 168 I HN 0.566 nan 8.210 nan 0.000 0.539 169 N N 3.676 122.286 118.700 -0.151 0.000 3.204 169 N HA 0.474 5.222 4.740 0.013 0.000 0.285 169 N C -0.973 174.473 175.510 -0.107 0.000 1.536 169 N CA -0.818 52.109 53.050 -0.206 0.000 0.832 169 N CB 1.673 39.908 38.487 -0.420 0.000 1.645 169 N HN 0.368 nan 8.380 nan 0.000 0.586 170 F N 0.102 120.016 119.950 -0.061 0.000 3.004 170 F HA -0.188 4.347 4.527 0.014 0.000 0.264 170 F C -0.371 175.447 175.800 0.031 0.000 0.979 170 F CA -0.115 57.749 58.000 -0.227 0.000 0.896 170 F CB -0.876 38.090 39.000 -0.057 0.000 0.813 170 F HN 0.216 nan 8.300 nan 0.000 0.804 171 L N 1.813 123.238 121.223 0.336 0.000 2.312 171 L HA 0.521 4.869 4.340 0.013 0.000 0.287 171 L C -0.006 177.099 176.870 0.391 0.000 1.091 171 L CA -0.620 54.359 54.840 0.231 0.000 0.846 171 L CB 0.490 42.583 42.059 0.058 0.000 1.219 171 L HN 0.423 nan 8.230 nan 0.000 0.439 172 C N 4.596 124.097 119.300 0.336 0.000 2.822 172 C HA 0.932 5.400 4.460 0.013 0.000 0.341 172 C C -0.713 174.394 174.990 0.194 0.000 1.301 172 C CA -0.400 58.812 59.018 0.323 0.000 1.706 172 C CB 2.022 30.002 27.740 0.399 0.000 2.178 172 C HN 0.646 nan 8.230 nan 0.000 0.481 173 V N 2.184 122.194 119.914 0.161 0.000 2.817 173 V HA 0.310 4.438 4.120 0.013 0.000 0.303 173 V C -0.511 175.667 176.094 0.139 0.000 1.151 173 V CA -0.418 61.961 62.300 0.132 0.000 0.929 173 V CB 1.394 33.266 31.823 0.081 0.000 1.030 173 V HN 1.095 nan 8.190 nan 0.000 0.427 174 H N 3.696 122.799 119.070 0.055 0.000 3.077 174 H HA 0.246 4.809 4.556 0.013 0.000 0.361 174 H C 1.079 176.423 175.328 0.026 0.000 1.195 174 H CA 1.638 57.707 56.048 0.036 0.000 1.389 174 H CB 0.867 30.638 29.762 0.015 0.000 1.323 174 H HN 0.862 nan 8.280 nan 0.000 0.606 175 K N 2.612 122.491 120.400 -0.867 0.000 1.975 175 K HA -0.026 4.302 4.320 0.013 0.000 0.217 175 K C 2.468 178.796 176.600 -0.453 0.000 1.037 175 K CA 1.994 57.941 56.287 -0.566 0.000 0.971 175 K CB -1.686 30.526 32.500 -0.480 0.000 0.749 175 K HN 0.795 nan 8.250 nan 0.000 0.444 176 K N 0.944 121.037 120.400 -0.513 0.000 2.589 176 K HA 0.156 4.483 4.320 0.013 0.000 0.195 176 K C 1.036 177.605 176.600 -0.051 0.000 1.042 176 K CA 1.192 57.380 56.287 -0.166 0.000 0.940 176 K CB -1.417 31.059 32.500 -0.039 0.000 0.776 176 K HN 0.459 nan 8.250 nan 0.000 0.487 177 L N 1.429 122.632 121.223 -0.033 0.000 2.562 177 L HA 0.129 4.477 4.340 0.013 0.000 0.271 177 L C 1.750 178.614 176.870 -0.010 0.000 1.167 177 L CA -0.107 54.751 54.840 0.029 0.000 0.917 177 L CB 0.619 42.721 42.059 0.073 0.000 1.187 177 L HN 0.496 nan 8.230 nan 0.000 0.482 178 R N 2.334 122.824 120.500 -0.018 0.000 3.081 178 R HA 0.263 4.611 4.340 0.013 0.000 0.280 178 R C 0.309 176.595 176.300 -0.023 0.000 1.372 178 R CA 0.268 56.354 56.100 -0.023 0.000 1.242 178 R CB -0.583 29.701 30.300 -0.027 0.000 1.316 178 R HN 0.681 nan 8.270 nan 0.000 0.585 179 S N -1.647 114.044 115.700 -0.015 0.000 2.659 179 S HA 0.546 5.023 4.470 0.013 0.000 0.312 179 S C 0.694 175.299 174.600 0.010 0.000 1.114 179 S CA -0.049 58.147 58.200 -0.007 0.000 1.063 179 S CB 1.748 64.939 63.200 -0.014 0.000 0.996 179 S HN 0.477 nan 8.310 nan 0.000 0.478 180 K N 1.795 122.200 120.400 0.009 0.000 2.404 180 K HA 0.242 4.570 4.320 0.013 0.000 0.194 180 K C 1.063 177.676 176.600 0.021 0.000 1.023 180 K CA 0.088 56.382 56.287 0.011 0.000 1.094 180 K CB -0.241 32.261 32.500 0.004 0.000 0.841 180 K HN 0.547 nan 8.250 nan 0.000 0.523 181 R N 0.414 120.933 120.500 0.031 0.000 2.568 181 R HA 0.260 4.608 4.340 0.013 0.000 0.288 181 R C 0.934 177.275 176.300 0.069 0.000 1.077 181 R CA 0.065 56.192 56.100 0.044 0.000 1.102 181 R CB -0.723 29.604 30.300 0.046 0.000 1.278 181 R HN 0.272 nan 8.270 nan 0.000 0.560 182 V N 0.010 119.965 119.914 0.067 0.000 2.543 182 V HA 0.051 4.179 4.120 0.013 0.000 0.232 182 V C 2.194 178.324 176.094 0.061 0.000 1.087 182 V CA 1.560 63.916 62.300 0.093 0.000 1.113 182 V CB -0.619 31.264 31.823 0.100 0.000 0.779 182 V HN 0.280 nan 8.190 nan 0.000 0.495 183 A N 0.970 123.815 122.820 0.041 0.000 1.948 183 A HA -0.154 4.173 4.320 0.013 0.000 0.220 183 A C 0.138 177.722 177.584 -0.000 0.000 1.177 183 A CA 2.391 54.438 52.037 0.016 0.000 0.636 183 A CB -2.038 16.965 19.000 0.006 0.000 0.815 183 A HN 0.547 nan 8.150 nan 0.000 0.449 184 P HA -0.051 nan 4.420 nan 0.000 0.226 184 P C 0.984 178.285 177.300 0.001 0.000 1.146 184 P CA 1.106 64.207 63.100 0.002 0.000 0.773 184 P CB 0.130 31.837 31.700 0.012 0.000 0.772 185 V N -1.623 118.298 119.914 0.011 0.000 3.359 185 V HA 0.051 4.179 4.120 0.013 0.000 0.245 185 V C 1.982 178.072 176.094 -0.005 0.000 1.247 185 V CA 0.232 62.538 62.300 0.010 0.000 1.145 185 V CB -0.639 31.207 31.823 0.038 0.000 0.906 185 V HN 0.054 nan 8.190 nan 0.000 0.464 186 L N 0.320 121.544 121.223 0.002 0.000 2.191 186 L HA -0.057 4.291 4.340 0.013 0.000 0.212 186 L C 2.012 178.847 176.870 -0.058 0.000 1.103 186 L CA 2.107 56.941 54.840 -0.011 0.000 0.769 186 L CB -0.312 41.755 42.059 0.012 0.000 0.908 186 L HN 0.299 nan 8.230 nan 0.000 0.438 187 I N 0.114 120.643 120.570 -0.069 0.000 2.270 187 I HA -0.244 3.934 4.170 0.013 0.000 0.239 187 I C 2.534 178.568 176.117 -0.138 0.000 1.080 187 I CA 0.877 62.104 61.300 -0.121 0.000 1.383 187 I CB -0.249 37.685 38.000 -0.110 0.000 1.097 187 I HN 0.246 nan 8.210 nan 0.000 0.420 188 R N 1.467 121.911 120.500 -0.094 0.000 2.293 188 R HA -0.086 4.262 4.340 0.013 0.000 0.219 188 R C 1.831 178.069 176.300 -0.103 0.000 1.091 188 R CA 1.288 57.330 56.100 -0.096 0.000 1.004 188 R CB -0.911 29.357 30.300 -0.053 0.000 0.865 188 R HN 0.407 nan 8.270 nan 0.000 0.469 189 E N 1.925 122.075 120.200 -0.084 0.000 2.016 189 E HA -0.095 4.263 4.350 0.013 0.000 0.190 189 E C 1.811 178.372 176.600 -0.065 0.000 0.985 189 E CA 1.117 57.481 56.400 -0.059 0.000 0.802 189 E CB -0.504 29.175 29.700 -0.034 0.000 0.762 189 E HN 0.375 nan 8.360 nan 0.000 0.448 190 I N 1.515 122.028 120.570 -0.096 0.000 2.567 190 I HA -0.136 4.042 4.170 0.013 0.000 0.257 190 I C 2.231 178.247 176.117 -0.167 0.000 1.184 190 I CA 2.213 63.450 61.300 -0.106 0.000 1.451 190 I CB -0.444 37.445 38.000 -0.186 0.000 1.089 190 I HN 0.263 nan 8.210 nan 0.000 0.441 191 T N 0.634 115.058 114.554 -0.217 0.000 2.777 191 T HA -0.124 4.234 4.350 0.013 0.000 0.266 191 T C 2.023 176.529 174.700 -0.323 0.000 1.040 191 T CA 1.546 63.468 62.100 -0.297 0.000 1.141 191 T CB -0.197 68.474 68.868 -0.328 0.000 0.868 191 T HN 0.408 nan 8.240 nan 0.000 0.444 192 R N 0.827 121.199 120.500 -0.213 0.000 2.057 192 R HA 0.048 4.396 4.340 0.013 0.000 0.229 192 R C 3.150 179.451 176.300 0.002 0.000 1.136 192 R CA 1.325 57.339 56.100 -0.142 0.000 0.952 192 R CB -0.504 29.746 30.300 -0.082 0.000 0.848 192 R HN 0.320 nan 8.270 nan 0.000 0.430 193 R N 1.014 121.554 120.500 0.067 0.000 2.133 193 R HA -0.130 4.217 4.340 0.013 0.000 0.247 193 R C 2.200 178.773 176.300 0.455 0.000 1.151 193 R CA 2.190 58.431 56.100 0.236 0.000 0.971 193 R CB -1.646 28.849 30.300 0.325 0.000 0.866 193 R HN 0.138 nan 8.270 nan 0.000 0.447 194 V N -0.510 119.574 119.914 0.284 0.000 2.446 194 V HA -0.067 4.061 4.120 0.013 0.000 0.244 194 V C 1.923 178.103 176.094 0.144 0.000 1.039 194 V CA 1.182 63.625 62.300 0.238 0.000 1.045 194 V CB -0.608 31.099 31.823 -0.193 0.000 0.681 194 V HN 0.689 nan 8.190 nan 0.000 0.459 195 H N -0.227 118.697 119.070 -0.244 0.000 2.566 195 H HA -0.033 4.531 4.556 0.013 0.000 0.285 195 H C 1.474 176.612 175.328 -0.316 0.000 1.041 195 H CA 0.719 56.355 56.048 -0.687 0.000 1.207 195 H CB -0.209 29.085 29.762 -0.779 0.000 1.353 195 H HN 0.236 nan 8.280 nan 0.000 0.604 196 L N -0.901 120.369 121.223 0.077 0.000 2.463 196 L HA 0.088 4.436 4.340 0.013 0.000 0.219 196 L C 1.872 178.843 176.870 0.168 0.000 1.088 196 L CA 0.889 55.806 54.840 0.129 0.000 0.849 196 L CB 0.258 42.382 42.059 0.108 0.000 1.012 196 L HN 0.243 nan 8.230 nan 0.000 0.468 197 E N -0.848 119.482 120.200 0.217 0.000 2.476 197 E HA 0.181 4.539 4.350 0.013 0.000 0.196 197 E C 1.307 178.060 176.600 0.255 0.000 1.029 197 E CA 0.538 57.072 56.400 0.223 0.000 0.896 197 E CB 0.180 30.053 29.700 0.288 0.000 1.012 197 E HN 0.344 nan 8.360 nan 0.000 0.475 198 G N 1.385 110.392 108.800 0.345 0.000 2.241 198 G HA2 -0.277 3.690 3.960 0.013 0.000 0.244 198 G HA3 -0.277 3.690 3.960 0.013 0.000 0.244 198 G C 0.506 175.718 174.900 0.520 0.000 0.998 198 G CA 0.181 45.584 45.100 0.503 0.000 0.621 198 G HN 0.332 nan 8.290 nan 0.000 0.519 199 I N 2.186 122.924 120.570 0.279 0.000 2.553 199 I HA 0.169 4.347 4.170 0.013 0.000 0.295 199 I C 1.139 177.278 176.117 0.037 0.000 1.128 199 I CA -0.096 61.307 61.300 0.172 0.000 2.128 199 I CB -0.545 37.514 38.000 0.099 0.000 1.543 199 I HN 0.051 nan 8.210 nan 0.000 0.970 200 F N 1.130 120.973 119.950 -0.178 0.000 2.748 200 F HA 0.005 4.540 4.527 0.013 0.000 0.299 200 F C 1.393 177.165 175.800 -0.047 0.000 1.154 200 F CA 0.405 58.151 58.000 -0.422 0.000 1.446 200 F CB -0.247 38.561 39.000 -0.319 0.000 1.112 200 F HN 0.367 nan 8.300 nan 0.000 0.584 201 Q N 0.640 120.579 119.800 0.231 0.000 2.256 201 Q HA 0.698 5.045 4.340 0.013 0.000 0.257 201 Q C -0.257 175.879 176.000 0.227 0.000 0.936 201 Q CA -0.469 55.502 55.803 0.280 0.000 0.903 201 Q CB 2.066 30.959 28.738 0.258 0.000 1.263 201 Q HN 0.125 nan 8.270 nan 0.000 0.440 202 A N 1.489 124.494 122.820 0.308 0.000 2.423 202 A HA 0.868 5.196 4.320 0.013 0.000 0.304 202 A C -0.980 176.770 177.584 0.276 0.000 1.104 202 A CA -0.626 51.539 52.037 0.213 0.000 0.757 202 A CB 1.651 20.711 19.000 0.099 0.000 1.313 202 A HN 0.405 nan 8.150 nan 0.000 0.423 203 V N 1.421 121.482 119.914 0.246 0.000 2.808 203 V HA 0.774 4.902 4.120 0.013 0.000 0.308 203 V C -1.093 175.209 176.094 0.346 0.000 1.099 203 V CA -0.378 62.074 62.300 0.253 0.000 0.920 203 V CB 1.372 33.275 31.823 0.133 0.000 1.014 203 V HN 1.484 nan 8.190 nan 0.000 0.425 204 Y N 0.928 121.238 120.300 0.016 0.000 2.889 204 Y HA 0.720 5.278 4.550 0.014 0.000 0.379 204 Y C -0.737 175.128 175.900 -0.058 0.000 1.179 204 Y CA -0.665 57.404 58.100 -0.051 0.000 1.178 204 Y CB 0.968 39.388 38.460 -0.067 0.000 1.460 204 Y HN 0.777 nan 8.280 nan 0.000 0.472 205 T N -0.215 114.267 114.554 -0.120 0.000 2.901 205 T HA 1.018 5.376 4.350 0.013 0.000 0.293 205 T C -0.918 173.800 174.700 0.030 0.000 1.084 205 T CA -0.269 61.702 62.100 -0.216 0.000 1.008 205 T CB 1.793 70.356 68.868 -0.510 0.000 1.170 205 T HN 2.035 nan 8.240 nan 0.000 0.509 206 A N -0.037 122.815 122.820 0.054 0.000 2.574 206 A HA 0.780 5.108 4.320 0.013 0.000 0.297 206 A C 0.318 177.922 177.584 0.033 0.000 1.062 206 A CA -0.561 51.506 52.037 0.050 0.000 0.686 206 A CB 1.035 20.070 19.000 0.059 0.000 1.285 206 A HN 1.535 nan 8.150 nan 0.000 0.403 207 G N 0.738 109.522 108.800 -0.027 0.000 3.284 207 G HA2 0.532 4.500 3.960 0.013 0.000 0.251 207 G HA3 0.532 4.500 3.960 0.013 0.000 0.251 207 G C 0.175 175.064 174.900 -0.019 0.000 0.913 207 G CA 0.711 45.797 45.100 -0.024 0.000 1.947 207 G HN 1.901 nan 8.290 nan 0.000 0.635 208 V N -3.306 116.619 119.914 0.018 0.000 3.187 208 V HA 0.630 4.758 4.120 0.013 0.000 0.303 208 V C -0.334 175.796 176.094 0.060 0.000 1.529 208 V CA -1.153 61.155 62.300 0.014 0.000 1.042 208 V CB 1.226 33.033 31.823 -0.027 0.000 1.089 208 V HN -0.062 nan 8.190 nan 0.000 0.471 209 V N 0.815 120.753 119.914 0.040 0.000 2.837 209 V HA 0.859 4.987 4.120 0.013 0.000 0.310 209 V C -0.558 175.543 176.094 0.012 0.000 1.059 209 V CA -0.460 61.887 62.300 0.078 0.000 1.004 209 V CB 1.387 33.245 31.823 0.058 0.000 1.045 209 V HN 0.781 nan 8.190 nan 0.000 0.465 210 L N 3.234 124.496 121.223 0.065 0.000 2.592 210 L HA 0.444 4.792 4.340 0.013 0.000 0.258 210 L C -1.944 175.009 176.870 0.139 0.000 0.926 210 L CA -0.766 54.051 54.840 -0.039 0.000 0.885 210 L CB 2.151 43.901 42.059 -0.514 0.000 1.380 210 L HN 0.352 nan 8.230 nan 0.000 0.415 211 P HA -0.226 nan 4.420 nan 0.000 0.211 211 P C -0.300 177.091 177.300 0.151 0.000 1.038 211 P CA 2.284 65.446 63.100 0.105 0.000 0.988 211 P CB 0.065 31.809 31.700 0.074 0.000 0.758 212 K N 0.674 121.184 120.400 0.183 0.000 2.296 212 K HA 0.342 4.669 4.320 0.013 0.000 0.257 212 K C -2.357 174.404 176.600 0.268 0.000 1.088 212 K CA -1.721 54.676 56.287 0.183 0.000 0.980 212 K CB -0.851 31.733 32.500 0.140 0.000 1.430 212 K HN 0.316 nan 8.250 nan 0.000 0.441 213 P HA 0.369 nan 4.420 nan 0.000 0.282 213 P C 0.221 177.436 177.300 -0.143 0.000 1.259 213 P CA -0.379 62.621 63.100 -0.167 0.000 0.826 213 P CB 1.870 33.429 31.700 -0.235 0.000 1.064 214 V N 0.162 119.929 119.914 -0.245 0.000 3.212 214 V HA 0.318 4.445 4.120 0.013 0.000 0.244 214 V C 1.231 177.249 176.094 -0.127 0.000 1.151 214 V CA 1.423 63.663 62.300 -0.100 0.000 1.119 214 V CB -0.027 31.778 31.823 -0.030 0.000 0.838 214 V HN 0.854 nan 8.190 nan 0.000 0.470 215 G N -1.091 107.602 108.800 -0.178 0.000 2.866 215 G HA2 0.595 4.563 3.960 0.013 0.000 0.289 215 G HA3 0.595 4.563 3.960 0.013 0.000 0.289 215 G C -1.144 173.693 174.900 -0.105 0.000 1.396 215 G CA -0.133 44.879 45.100 -0.146 0.000 0.848 215 G HN -0.084 nan 8.290 nan 0.000 0.515 216 T N 0.044 114.568 114.554 -0.049 0.000 3.583 216 T HA 0.261 4.618 4.350 0.013 0.000 0.274 216 T C -0.244 174.478 174.700 0.038 0.000 0.698 216 T CA -0.581 61.527 62.100 0.012 0.000 1.262 216 T CB -0.641 68.222 68.868 -0.008 0.000 1.000 216 T HN 0.740 nan 8.240 nan 0.000 0.528 217 C N 1.932 121.287 119.300 0.091 0.000 2.517 217 C HA 0.795 5.263 4.460 0.013 0.000 0.357 217 C C 0.677 175.746 174.990 0.130 0.000 1.485 217 C CA -0.921 58.157 59.018 0.099 0.000 2.148 217 C CB 0.257 28.064 27.740 0.111 0.000 2.019 217 C HN 0.717 nan 8.230 nan 0.000 0.576 218 R N -1.365 119.236 120.500 0.169 0.000 2.626 218 R HA 0.528 4.876 4.340 0.013 0.000 0.274 218 R C -0.718 175.674 176.300 0.153 0.000 1.031 218 R CA -0.327 55.838 56.100 0.109 0.000 0.898 218 R CB 0.434 30.741 30.300 0.012 0.000 1.222 218 R HN 0.836 nan 8.270 nan 0.000 0.455 219 Y N 1.006 121.334 120.300 0.046 0.000 2.314 219 Y HA 0.553 5.111 4.550 0.013 0.000 0.334 219 Y C -0.510 175.281 175.900 -0.182 0.000 1.266 219 Y CA -0.620 57.511 58.100 0.053 0.000 1.391 219 Y CB 0.439 38.914 38.460 0.024 0.000 1.306 219 Y HN 0.709 nan 8.280 nan 0.000 0.558 220 W N -0.705 120.488 121.300 -0.178 0.000 3.165 220 W HA 0.740 5.396 4.660 -0.007 0.000 0.351 220 W C -0.384 175.821 176.519 -0.525 0.000 1.164 220 W CA -0.620 56.672 57.345 -0.089 0.000 1.074 220 W CB 1.147 30.780 29.460 0.288 0.000 1.499 220 W HN 0.816 nan 8.180 nan 0.000 0.600 221 H N 0.014 119.187 119.070 0.172 0.000 3.015 221 H HA 0.570 5.132 4.556 0.011 0.000 0.282 221 H C -1.063 173.842 175.328 -0.705 0.000 1.508 221 H CA -0.921 54.989 56.048 -0.231 0.000 1.209 221 H CB 2.260 31.945 29.762 -0.130 0.000 1.869 221 H HN 0.163 nan 8.280 nan 0.000 0.591 222 R N 1.279 121.595 120.500 -0.307 0.000 2.937 222 R HA 0.057 4.405 4.340 0.013 0.000 0.195 222 R C -1.366 174.865 176.300 -0.116 0.000 1.522 222 R CA -0.137 55.804 56.100 -0.264 0.000 0.947 222 R CB 0.019 30.012 30.300 -0.511 0.000 1.503 222 R HN 0.660 nan 8.270 nan 0.000 0.491 223 S N 3.238 118.817 115.700 -0.201 0.000 2.810 223 S HA -0.047 4.431 4.470 0.013 0.000 0.329 223 S C 1.387 175.922 174.600 -0.108 0.000 1.231 223 S CA 0.363 58.425 58.200 -0.230 0.000 1.042 223 S CB 0.278 63.184 63.200 -0.491 0.000 0.756 223 S HN 0.483 nan 8.310 nan 0.000 0.504 224 L N 2.937 124.124 121.223 -0.061 0.000 2.910 224 L HA 0.370 4.718 4.340 0.013 0.000 0.252 224 L C 0.937 177.792 176.870 -0.025 0.000 1.195 224 L CA -0.014 54.813 54.840 -0.022 0.000 1.003 224 L CB -0.064 41.998 42.059 0.004 0.000 1.328 224 L HN 0.590 nan 8.230 nan 0.000 0.540 225 N N -0.204 118.462 118.700 -0.056 0.000 3.161 225 N HA 0.071 4.819 4.740 0.013 0.000 0.174 225 N C -2.387 173.073 175.510 -0.083 0.000 1.308 225 N CA -0.468 52.552 53.050 -0.049 0.000 1.294 225 N CB 0.826 39.296 38.487 -0.029 0.000 1.642 225 N HN -0.191 nan 8.380 nan 0.000 0.624 226 P HA -0.138 nan 4.420 nan 0.000 0.213 226 P C 1.418 178.657 177.300 -0.102 0.000 1.170 226 P CA 1.270 64.263 63.100 -0.179 0.000 0.902 226 P CB 0.248 31.827 31.700 -0.202 0.000 0.789 227 R N 0.089 120.556 120.500 -0.055 0.000 2.226 227 R HA -0.231 4.117 4.340 0.013 0.000 0.246 227 R C 2.160 178.447 176.300 -0.022 0.000 1.161 227 R CA 1.723 57.807 56.100 -0.027 0.000 0.997 227 R CB -0.293 29.999 30.300 -0.012 0.000 0.870 227 R HN 0.109 nan 8.270 nan 0.000 0.465 228 K N 0.247 120.628 120.400 -0.031 0.000 2.005 228 K HA -0.066 4.261 4.320 0.013 0.000 0.206 228 K C 2.053 178.647 176.600 -0.011 0.000 1.044 228 K CA 1.222 57.499 56.287 -0.017 0.000 0.942 228 K CB -0.065 32.422 32.500 -0.021 0.000 0.727 228 K HN 0.171 nan 8.250 nan 0.000 0.439 229 L N 1.082 122.286 121.223 -0.032 0.000 2.079 229 L HA -0.205 4.143 4.340 0.013 0.000 0.210 229 L C 2.435 179.268 176.870 -0.062 0.000 1.081 229 L CA 1.198 56.018 54.840 -0.033 0.000 0.752 229 L CB -0.581 41.407 42.059 -0.119 0.000 0.896 229 L HN 0.241 nan 8.230 nan 0.000 0.433 230 I N 0.345 120.882 120.570 -0.055 0.000 2.286 230 I HA -0.242 3.936 4.170 0.013 0.000 0.248 230 I C 3.191 179.350 176.117 0.070 0.000 1.115 230 I CA 1.477 62.788 61.300 0.019 0.000 1.392 230 I CB -0.762 37.241 38.000 0.005 0.000 1.065 230 I HN 0.362 nan 8.210 nan 0.000 0.418 231 E N 0.759 120.981 120.200 0.038 0.000 2.031 231 E HA -0.153 4.204 4.350 0.013 0.000 0.193 231 E C 1.958 178.600 176.600 0.070 0.000 0.994 231 E CA 1.768 58.195 56.400 0.045 0.000 0.800 231 E CB -0.988 28.728 29.700 0.026 0.000 0.752 231 E HN 0.276 nan 8.360 nan 0.000 0.447 232 V N -0.304 119.656 119.914 0.076 0.000 4.510 232 V HA 0.218 4.346 4.120 0.013 0.000 0.153 232 V C 0.197 176.396 176.094 0.176 0.000 1.194 232 V CA 1.146 63.511 62.300 0.110 0.000 1.217 232 V CB 0.722 32.610 31.823 0.108 0.000 1.157 232 V HN 0.474 nan 8.190 nan 0.000 0.363 233 K N -0.756 119.775 120.400 0.219 0.000 2.684 233 K HA 0.148 4.476 4.320 0.013 0.000 0.189 233 K C 0.503 177.219 176.600 0.192 0.000 1.154 233 K CA -0.111 56.379 56.287 0.338 0.000 1.109 233 K CB 0.288 32.973 32.500 0.309 0.000 0.826 233 K HN 0.555 nan 8.250 nan 0.000 0.501 234 F N 1.418 121.328 119.950 -0.066 0.000 2.335 234 F HA 0.204 4.740 4.527 0.016 0.000 0.296 234 F C 0.564 176.154 175.800 -0.350 0.000 1.091 234 F CA 0.329 58.268 58.000 -0.101 0.000 1.399 234 F CB 0.486 39.362 39.000 -0.207 0.000 1.067 234 F HN -0.103 nan 8.300 nan 0.000 0.520 235 S N -0.947 114.274 115.700 -0.798 0.000 2.618 235 S HA 0.589 5.067 4.470 0.013 0.000 0.277 235 S C -1.618 172.377 174.600 -1.008 0.000 1.138 235 S CA -0.595 57.043 58.200 -0.937 0.000 0.844 235 S CB 0.980 63.707 63.200 -0.789 0.000 1.127 235 S HN 0.304 nan 8.310 nan 0.000 0.474 236 H N 1.163 120.132 119.070 -0.169 0.000 3.016 236 H HA 0.422 4.985 4.556 0.012 0.000 0.362 236 H C -1.101 174.183 175.328 -0.074 0.000 1.233 236 H CA -0.731 55.260 56.048 -0.096 0.000 1.124 236 H CB 0.776 30.499 29.762 -0.065 0.000 1.850 236 H HN 0.573 nan 8.280 nan 0.000 0.549 237 L N -0.428 120.849 121.223 0.089 0.000 2.380 237 L HA 0.429 4.777 4.340 0.013 0.000 0.273 237 L C 1.218 178.119 176.870 0.053 0.000 1.138 237 L CA -0.190 54.682 54.840 0.053 0.000 0.832 237 L CB 0.094 42.179 42.059 0.044 0.000 1.124 237 L HN 0.527 nan 8.230 nan 0.000 0.454 238 S N 1.344 117.073 115.700 0.048 0.000 2.817 238 S HA 0.078 4.556 4.470 0.013 0.000 0.252 238 S C 1.607 176.222 174.600 0.025 0.000 1.397 238 S CA 0.212 58.434 58.200 0.037 0.000 0.986 238 S CB 0.342 63.565 63.200 0.038 0.000 0.947 238 S HN 0.822 nan 8.310 nan 0.000 0.554 239 R N 1.212 121.723 120.500 0.017 0.000 2.325 239 R HA -0.034 4.314 4.340 0.013 0.000 0.208 239 R C 1.115 177.421 176.300 0.010 0.000 1.043 239 R CA 2.203 58.309 56.100 0.010 0.000 0.829 239 R CB -0.973 29.332 30.300 0.008 0.000 0.763 239 R HN 0.697 nan 8.270 nan 0.000 0.446 240 N N 0.317 119.024 118.700 0.011 0.000 2.920 240 N HA 0.111 4.859 4.740 0.013 0.000 0.310 240 N C -1.100 174.419 175.510 0.015 0.000 1.384 240 N CA 0.043 53.099 53.050 0.010 0.000 1.083 240 N CB 0.135 38.627 38.487 0.007 0.000 1.389 240 N HN 0.069 nan 8.380 nan 0.000 0.521 241 M N 1.850 121.463 119.600 0.021 0.000 2.055 241 M HA 0.154 4.642 4.480 0.013 0.000 0.347 241 M C 0.082 176.399 176.300 0.028 0.000 1.123 241 M CA -0.414 54.903 55.300 0.029 0.000 1.035 241 M CB 0.421 33.047 32.600 0.043 0.000 1.484 241 M HN 0.341 nan 8.290 nan 0.000 0.428 242 T N 1.218 115.785 114.554 0.023 0.000 2.939 242 T HA 0.080 4.438 4.350 0.013 0.000 0.319 242 T C 1.096 175.811 174.700 0.026 0.000 1.082 242 T CA -0.181 61.931 62.100 0.021 0.000 1.133 242 T CB 0.458 69.336 68.868 0.017 0.000 1.019 242 T HN 0.703 nan 8.240 nan 0.000 0.548 243 M N 2.139 121.752 119.600 0.021 0.000 2.793 243 M HA 0.002 4.490 4.480 0.013 0.000 0.215 243 M C 1.295 177.608 176.300 0.022 0.000 1.087 243 M CA 0.386 55.699 55.300 0.021 0.000 1.033 243 M CB -0.339 32.271 32.600 0.016 0.000 1.760 243 M HN 0.601 nan 8.290 nan 0.000 0.514 244 Q N -0.897 118.918 119.800 0.026 0.000 2.599 244 Q HA 0.200 4.547 4.340 0.013 0.000 0.229 244 Q C 1.842 177.861 176.000 0.033 0.000 0.800 244 Q CA 0.367 56.185 55.803 0.025 0.000 0.937 244 Q CB -0.103 28.645 28.738 0.017 0.000 1.285 244 Q HN 0.423 nan 8.270 nan 0.000 0.600 245 R N 0.781 121.299 120.500 0.031 0.000 2.091 245 R HA -0.059 4.288 4.340 0.013 0.000 0.238 245 R C 2.137 178.470 176.300 0.056 0.000 1.136 245 R CA 1.841 57.960 56.100 0.032 0.000 0.959 245 R CB -0.417 29.897 30.300 0.023 0.000 0.856 245 R HN 0.246 nan 8.270 nan 0.000 0.437 246 T N 1.474 116.078 114.554 0.083 0.000 2.653 246 T HA -0.245 4.113 4.350 0.013 0.000 0.268 246 T C 1.793 176.630 174.700 0.228 0.000 1.035 246 T CA 1.923 64.123 62.100 0.168 0.000 1.154 246 T CB -0.170 68.779 68.868 0.134 0.000 0.862 246 T HN 0.079 nan 8.240 nan 0.000 0.441 247 M N 0.939 120.616 119.600 0.129 0.000 2.084 247 M HA -0.058 4.429 4.480 0.013 0.000 0.259 247 M C 2.149 178.510 176.300 0.102 0.000 1.072 247 M CA 1.743 57.111 55.300 0.114 0.000 1.107 247 M CB -0.523 32.110 32.600 0.055 0.000 1.299 247 M HN 0.092 nan 8.290 nan 0.000 0.413 248 K N -0.123 120.310 120.400 0.055 0.000 2.097 248 K HA -0.277 4.051 4.320 0.013 0.000 0.214 248 K C 2.033 178.638 176.600 0.008 0.000 1.052 248 K CA 1.982 58.285 56.287 0.025 0.000 0.932 248 K CB -0.957 31.550 32.500 0.011 0.000 0.716 248 K HN 0.365 nan 8.250 nan 0.000 0.455 249 L N 0.170 121.388 121.223 -0.008 0.000 1.943 249 L HA -0.219 4.128 4.340 0.013 0.000 0.215 249 L C 1.345 178.126 176.870 -0.149 0.000 1.074 249 L CA 1.555 56.322 54.840 -0.122 0.000 0.759 249 L CB -0.274 41.650 42.059 -0.225 0.000 0.888 249 L HN 0.217 nan 8.230 nan 0.000 0.433 250 Y N 1.140 121.433 120.300 -0.013 0.000 2.687 250 Y HA 0.052 4.609 4.550 0.013 0.000 0.367 250 Y C 1.416 177.302 175.900 -0.023 0.000 1.119 250 Y CA -0.077 58.011 58.100 -0.020 0.000 1.459 250 Y CB -1.515 36.927 38.460 -0.031 0.000 1.399 250 Y HN 0.246 nan 8.280 nan 0.000 0.481 251 R N 0.838 121.377 120.500 0.064 0.000 2.652 251 R HA 0.777 5.125 4.340 0.013 0.000 0.271 251 R C -0.817 175.493 176.300 0.018 0.000 1.129 251 R CA -0.218 55.904 56.100 0.036 0.000 1.200 251 R CB 0.177 30.484 30.300 0.012 0.000 1.146 251 R HN 0.470 nan 8.270 nan 0.000 0.581 252 L N 0.617 121.842 121.223 0.002 0.000 2.592 252 L HA 0.408 4.756 4.340 0.013 0.000 0.258 252 L C -2.431 174.426 176.870 -0.022 0.000 0.926 252 L CA -1.996 52.835 54.840 -0.015 0.000 0.885 252 L CB 2.695 44.740 42.059 -0.022 0.000 1.380 252 L HN 0.631 nan 8.230 nan 0.000 0.415 253 P HA 0.185 nan 4.420 nan 0.000 0.272 253 P C -0.347 176.933 177.300 -0.034 0.000 1.240 253 P CA -0.332 62.751 63.100 -0.028 0.000 0.791 253 P CB 0.705 32.387 31.700 -0.030 0.000 0.978 254 E N -1.087 119.096 120.200 -0.028 0.000 2.463 254 E HA 0.133 4.491 4.350 0.013 0.000 0.193 254 E C -0.483 176.098 176.600 -0.032 0.000 1.041 254 E CA 0.288 56.670 56.400 -0.030 0.000 0.879 254 E CB 0.122 29.809 29.700 -0.023 0.000 0.997 254 E HN 0.308 nan 8.360 nan 0.000 0.478 255 T N 1.172 115.707 114.554 -0.032 0.000 3.172 255 T HA 0.321 4.678 4.350 0.013 0.000 0.320 255 T C -2.656 172.023 174.700 -0.034 0.000 1.085 255 T CA -1.556 60.526 62.100 -0.029 0.000 1.052 255 T CB 1.653 70.511 68.868 -0.017 0.000 1.107 255 T HN -0.215 nan 8.240 nan 0.000 0.458 256 P HA 0.254 nan 4.420 nan 0.000 0.266 256 P C 0.213 177.496 177.300 -0.029 0.000 1.186 256 P CA 0.037 63.110 63.100 -0.045 0.000 0.767 256 P CB 0.371 32.045 31.700 -0.043 0.000 0.820 257 K N 0.253 120.633 120.400 -0.034 0.000 2.675 257 K HA 0.310 4.638 4.320 0.013 0.000 0.213 257 K C 0.389 176.978 176.600 -0.018 0.000 1.074 257 K CA -0.050 56.223 56.287 -0.024 0.000 1.172 257 K CB -0.153 32.330 32.500 -0.028 0.000 0.927 257 K HN 0.535 nan 8.250 nan 0.000 0.471 258 T N -0.017 114.530 114.554 -0.012 0.000 2.881 258 T HA 0.598 4.956 4.350 0.013 0.000 0.291 258 T C -1.037 173.672 174.700 0.015 0.000 0.990 258 T CA -0.018 62.082 62.100 0.000 0.000 0.976 258 T CB 0.956 69.823 68.868 -0.001 0.000 0.970 258 T HN 0.468 nan 8.240 nan 0.000 0.438 259 A N 2.970 125.801 122.820 0.018 0.000 2.343 259 A HA 0.668 4.995 4.320 0.013 0.000 0.305 259 A C 1.370 178.975 177.584 0.036 0.000 1.308 259 A CA 0.292 52.344 52.037 0.025 0.000 0.949 259 A CB -0.731 18.281 19.000 0.019 0.000 1.148 259 A HN 1.731 nan 8.150 nan 0.000 0.545 260 G N 1.633 110.460 108.800 0.046 0.000 2.738 260 G HA2 -0.102 3.866 3.960 0.013 0.000 0.195 260 G HA3 -0.102 3.866 3.960 0.013 0.000 0.195 260 G C 0.121 175.069 174.900 0.080 0.000 1.001 260 G CA -0.158 44.976 45.100 0.057 0.000 0.759 260 G HN 0.877 nan 8.290 nan 0.000 0.494 261 L N 2.506 123.783 121.223 0.090 0.000 2.654 261 L HA 0.512 4.860 4.340 0.013 0.000 0.271 261 L C 0.412 177.388 176.870 0.177 0.000 1.169 261 L CA 0.915 55.839 54.840 0.139 0.000 0.947 261 L CB -0.152 41.972 42.059 0.108 0.000 1.232 261 L HN 0.469 nan 8.230 nan 0.000 0.486 262 R N 6.579 127.194 120.500 0.192 0.000 2.548 262 R HA 0.454 4.802 4.340 0.013 0.000 0.280 262 R C -2.750 173.565 176.300 0.025 0.000 1.061 262 R CA -1.598 54.587 56.100 0.141 0.000 0.915 262 R CB 2.148 32.489 30.300 0.068 0.000 1.210 262 R HN 0.330 nan 8.270 nan 0.000 0.442 263 P HA -0.162 nan 4.420 nan 0.000 0.263 263 P C -0.230 176.856 177.300 -0.356 0.000 1.162 263 P CA 0.671 63.410 63.100 -0.603 0.000 0.758 263 P CB 0.357 31.718 31.700 -0.565 0.000 0.773 264 M N 3.597 122.951 119.600 -0.411 0.000 2.303 264 M HA 0.003 4.491 4.480 0.013 0.000 0.350 264 M C 0.442 176.557 176.300 -0.307 0.000 1.518 264 M CA 0.629 55.746 55.300 -0.304 0.000 1.070 264 M CB 0.065 32.466 32.600 -0.332 0.000 1.910 264 M HN 0.354 nan 8.290 nan 0.000 0.458 265 E N 2.707 122.830 120.200 -0.128 0.000 2.405 265 E HA 0.076 4.434 4.350 0.013 0.000 0.253 265 E C 0.861 177.559 176.600 0.162 0.000 1.257 265 E CA -0.207 56.191 56.400 -0.003 0.000 0.960 265 E CB 0.628 30.338 29.700 0.016 0.000 1.077 265 E HN 0.688 nan 8.360 nan 0.000 0.512 266 T N 1.013 115.735 114.554 0.280 0.000 2.821 266 T HA -0.101 4.257 4.350 0.013 0.000 0.267 266 T C 1.242 176.021 174.700 0.132 0.000 1.046 266 T CA 1.158 63.432 62.100 0.290 0.000 1.139 266 T CB -0.046 68.872 68.868 0.083 0.000 0.871 266 T HN 0.191 nan 8.240 nan 0.000 0.454 267 K N 1.555 122.000 120.400 0.076 0.000 2.525 267 K HA 0.085 4.412 4.320 0.013 0.000 0.192 267 K C 1.018 177.636 176.600 0.030 0.000 1.029 267 K CA 0.453 56.764 56.287 0.041 0.000 1.029 267 K CB 0.047 32.563 32.500 0.027 0.000 0.814 267 K HN 0.250 nan 8.250 nan 0.000 0.503 268 D N -0.028 120.389 120.400 0.028 0.000 2.340 268 D HA 0.131 4.779 4.640 0.013 0.000 0.217 268 D C 1.293 177.573 176.300 -0.034 0.000 1.081 268 D CA 0.160 54.152 54.000 -0.014 0.000 0.842 268 D CB 0.242 41.010 40.800 -0.053 0.000 0.934 268 D HN 0.168 nan 8.370 nan 0.000 0.511 269 I N 1.436 122.013 120.570 0.013 0.000 2.090 269 I HA -0.182 3.996 4.170 0.013 0.000 0.236 269 I C -0.626 175.491 176.117 0.001 0.000 1.064 269 I CA 1.158 62.464 61.300 0.010 0.000 1.324 269 I CB -1.456 36.571 38.000 0.045 0.000 1.044 269 I HN -0.081 nan 8.210 nan 0.000 0.399 270 P HA -0.098 nan 4.420 nan 0.000 0.225 270 P C 1.585 178.930 177.300 0.076 0.000 1.148 270 P CA 0.999 64.151 63.100 0.086 0.000 0.779 270 P CB 0.024 31.766 31.700 0.070 0.000 0.780 271 V N -1.580 118.347 119.914 0.020 0.000 3.041 271 V HA -0.069 4.059 4.120 0.013 0.000 0.260 271 V C 1.969 178.053 176.094 -0.017 0.000 1.105 271 V CA 1.265 63.573 62.300 0.013 0.000 1.125 271 V CB -0.566 31.262 31.823 0.007 0.000 0.730 271 V HN 0.002 nan 8.190 nan 0.000 0.479 272 V N -0.696 119.146 119.914 -0.120 0.000 3.565 272 V HA 0.027 4.155 4.120 0.013 0.000 0.260 272 V C 2.093 178.093 176.094 -0.157 0.000 1.231 272 V CA 1.023 63.120 62.300 -0.338 0.000 1.100 272 V CB -0.136 31.279 31.823 -0.681 0.000 0.807 272 V HN 0.661 nan 8.190 nan 0.000 0.454 273 H N 1.804 120.790 119.070 -0.140 0.000 2.306 273 H HA -0.109 4.455 4.556 0.013 0.000 0.307 273 H C 2.319 177.646 175.328 -0.003 0.000 1.061 273 H CA 2.221 58.221 56.048 -0.081 0.000 1.359 273 H CB -0.115 29.623 29.762 -0.040 0.000 1.407 273 H HN 0.503 nan 8.280 nan 0.000 0.517 274 Q N -0.201 119.489 119.800 -0.184 0.000 2.167 274 Q HA -0.099 4.249 4.340 0.013 0.000 0.202 274 Q C 2.111 178.077 176.000 -0.056 0.000 0.970 274 Q CA 1.550 57.230 55.803 -0.203 0.000 0.855 274 Q CB -0.347 28.348 28.738 -0.072 0.000 0.911 274 Q HN 0.457 nan 8.270 nan 0.000 0.438 275 L N 0.418 121.665 121.223 0.040 0.000 2.217 275 L HA -0.013 4.335 4.340 0.013 0.000 0.211 275 L C 1.969 178.933 176.870 0.157 0.000 1.107 275 L CA 0.965 55.881 54.840 0.126 0.000 0.783 275 L CB -0.101 42.109 42.059 0.252 0.000 0.919 275 L HN 0.350 nan 8.230 nan 0.000 0.442 276 L N -1.798 119.522 121.223 0.162 0.000 2.416 276 L HA 0.053 4.401 4.340 0.013 0.000 0.216 276 L C 2.190 179.160 176.870 0.167 0.000 1.098 276 L CA 1.544 56.501 54.840 0.195 0.000 0.840 276 L CB -0.520 41.648 42.059 0.182 0.000 0.981 276 L HN 0.390 nan 8.230 nan 0.000 0.462 277 T N -3.450 111.127 114.554 0.039 0.000 2.985 277 T HA 0.037 4.395 4.350 0.013 0.000 0.266 277 T C 2.112 176.829 174.700 0.028 0.000 1.076 277 T CA 1.102 63.207 62.100 0.009 0.000 1.135 277 T CB -0.562 68.217 68.868 -0.148 0.000 0.890 277 T HN 0.364 nan 8.240 nan 0.000 0.480 278 R N 0.091 120.608 120.500 0.028 0.000 2.140 278 R HA 0.275 4.622 4.340 0.013 0.000 0.213 278 R C 2.053 178.362 176.300 0.016 0.000 1.059 278 R CA 1.025 57.127 56.100 0.005 0.000 1.000 278 R CB -1.636 28.661 30.300 -0.005 0.000 0.910 278 R HN 0.653 nan 8.270 nan 0.000 0.455 279 Y N 0.634 120.912 120.300 -0.037 0.000 2.084 279 Y HA -0.044 4.514 4.550 0.012 0.000 0.279 279 Y C 2.080 177.959 175.900 -0.036 0.000 1.119 279 Y CA 1.712 59.784 58.100 -0.047 0.000 1.101 279 Y CB -0.561 37.898 38.460 -0.002 0.000 0.989 279 Y HN 0.133 nan 8.280 nan 0.000 0.484 280 L N 2.183 123.684 121.223 0.463 0.000 2.270 280 L HA -0.138 4.210 4.340 0.013 0.000 0.217 280 L C 1.701 178.618 176.870 0.078 0.000 1.107 280 L CA 2.323 57.461 54.840 0.496 0.000 0.772 280 L CB -1.546 40.825 42.059 0.520 0.000 0.902 280 L HN 0.333 nan 8.230 nan 0.000 0.439 281 K N 0.807 121.180 120.400 -0.046 0.000 3.256 281 K HA 0.064 4.392 4.320 0.013 0.000 0.285 281 K C 0.768 177.184 176.600 -0.307 0.000 1.086 281 K CA 0.803 57.014 56.287 -0.127 0.000 1.125 281 K CB -1.429 31.020 32.500 -0.085 0.000 1.292 281 K HN 0.825 nan 8.250 nan 0.000 0.312 282 Q N -1.648 117.836 119.800 -0.527 0.000 1.820 282 Q HA 0.273 4.621 4.340 0.013 0.000 0.179 282 Q C -1.028 174.518 176.000 -0.757 0.000 0.798 282 Q CA -0.495 54.906 55.803 -0.671 0.000 0.887 282 Q CB -0.599 27.651 28.738 -0.813 0.000 1.240 282 Q HN 0.345 nan 8.270 nan 0.000 0.394 283 F N 0.290 120.194 119.950 -0.076 0.000 2.532 283 F HA 0.462 4.996 4.527 0.011 0.000 0.321 283 F C 0.837 176.635 175.800 -0.003 0.000 1.089 283 F CA -1.290 56.713 58.000 0.005 0.000 0.926 283 F CB 1.303 40.310 39.000 0.011 0.000 1.168 283 F HN -0.011 nan 8.300 nan 0.000 0.459 284 H N 1.151 120.290 119.070 0.116 0.000 2.518 284 H HA 0.027 4.592 4.556 0.014 0.000 0.289 284 H C -0.184 175.164 175.328 0.033 0.000 1.051 284 H CA 0.916 56.987 56.048 0.039 0.000 1.280 284 H CB 0.013 29.787 29.762 0.021 0.000 1.380 284 H HN 0.215 nan 8.280 nan 0.000 0.566 285 L N 1.184 122.511 121.223 0.173 0.000 2.504 285 L HA 0.390 4.738 4.340 0.013 0.000 0.265 285 L C -0.621 176.307 176.870 0.098 0.000 0.975 285 L CA -0.369 54.522 54.840 0.084 0.000 0.864 285 L CB 1.151 43.227 42.059 0.029 0.000 1.212 285 L HN 0.129 nan 8.230 nan 0.000 0.416 286 T N 2.006 116.630 114.554 0.117 0.000 2.909 286 T HA 0.713 5.070 4.350 0.013 0.000 0.299 286 T C -3.099 171.687 174.700 0.144 0.000 1.073 286 T CA -1.830 60.369 62.100 0.165 0.000 0.999 286 T CB 2.241 71.266 68.868 0.261 0.000 1.098 286 T HN 0.444 nan 8.240 nan 0.000 0.477 287 P HA 0.326 nan 4.420 nan 0.000 0.262 287 P C -0.107 177.290 177.300 0.161 0.000 1.620 287 P CA -0.371 62.817 63.100 0.147 0.000 1.089 287 P CB 0.483 32.265 31.700 0.137 0.000 1.601 288 V N 5.759 125.757 119.914 0.139 0.000 2.599 288 V HA 0.030 4.157 4.120 0.013 0.000 0.300 288 V C 1.006 177.206 176.094 0.177 0.000 1.034 288 V CA 0.980 63.368 62.300 0.147 0.000 1.115 288 V CB -0.240 31.653 31.823 0.116 0.000 0.934 288 V HN 0.520 nan 8.190 nan 0.000 0.485 289 M N 3.862 123.591 119.600 0.215 0.000 2.690 289 M HA 0.500 4.988 4.480 0.013 0.000 0.302 289 M C 0.028 176.491 176.300 0.272 0.000 1.234 289 M CA -0.461 54.989 55.300 0.250 0.000 0.853 289 M CB 2.568 35.345 32.600 0.295 0.000 1.748 289 M HN 0.683 nan 8.290 nan 0.000 0.469 290 S N -0.486 115.305 115.700 0.151 0.000 2.738 290 S HA 0.227 4.705 4.470 0.013 0.000 0.284 290 S C 0.507 174.870 174.600 -0.394 0.000 1.146 290 S CA -0.713 57.453 58.200 -0.056 0.000 0.997 290 S CB 1.311 64.506 63.200 -0.009 0.000 1.081 290 S HN 0.863 nan 8.310 nan 0.000 0.553 291 Q N -0.208 119.168 119.800 -0.708 0.000 2.437 291 Q HA -0.069 4.279 4.340 0.013 0.000 0.210 291 Q C 1.943 177.830 176.000 -0.188 0.000 0.972 291 Q CA 1.559 57.006 55.803 -0.593 0.000 0.903 291 Q CB -0.473 28.029 28.738 -0.394 0.000 0.967 291 Q HN 0.936 nan 8.270 nan 0.000 0.486 292 E N 0.605 120.745 120.200 -0.101 0.000 2.251 292 E HA -0.068 4.289 4.350 0.013 0.000 0.194 292 E C 1.413 178.057 176.600 0.073 0.000 0.964 292 E CA 0.644 57.036 56.400 -0.013 0.000 0.868 292 E CB -0.205 29.484 29.700 -0.019 0.000 0.828 292 E HN 0.587 nan 8.360 nan 0.000 0.481 293 E N 0.287 120.565 120.200 0.131 0.000 2.028 293 E HA -0.075 4.283 4.350 0.013 0.000 0.190 293 E C 2.119 178.999 176.600 0.467 0.000 0.984 293 E CA 1.263 57.849 56.400 0.309 0.000 0.800 293 E CB 0.047 29.971 29.700 0.373 0.000 0.758 293 E HN 0.340 nan 8.360 nan 0.000 0.448 294 V N 1.568 121.685 119.914 0.338 0.000 3.383 294 V HA -0.170 3.958 4.120 0.013 0.000 0.272 294 V C 1.955 178.229 176.094 0.300 0.000 1.181 294 V CA 1.443 63.894 62.300 0.250 0.000 1.171 294 V CB -0.531 31.224 31.823 -0.113 0.000 0.800 294 V HN 0.265 nan 8.190 nan 0.000 0.515 295 E N -0.816 119.540 120.200 0.261 0.000 2.452 295 E HA -0.108 4.250 4.350 0.013 0.000 0.197 295 E C 1.972 178.743 176.600 0.284 0.000 1.022 295 E CA 0.156 56.688 56.400 0.220 0.000 0.890 295 E CB 0.205 29.962 29.700 0.094 0.000 0.918 295 E HN 0.741 nan 8.360 nan 0.000 0.496 296 H N -1.154 117.988 119.070 0.120 0.000 2.406 296 H HA 0.063 4.627 4.556 0.013 0.000 0.304 296 H C 0.471 175.784 175.328 -0.025 0.000 1.042 296 H CA 1.028 56.996 56.048 -0.134 0.000 1.360 296 H CB -0.211 29.212 29.762 -0.565 0.000 1.448 296 H HN 0.132 nan 8.280 nan 0.000 0.553 297 W N -0.199 121.204 121.300 0.172 0.000 3.438 297 W HA 0.238 4.906 4.660 0.014 0.000 0.322 297 W C 0.311 176.694 176.519 -0.227 0.000 1.261 297 W CA -0.171 57.173 57.345 -0.001 0.000 1.788 297 W CB -0.028 29.326 29.460 -0.176 0.000 1.065 297 W HN 0.114 nan 8.180 nan 0.000 0.715 298 F N -3.223 116.941 119.950 0.356 0.000 2.671 298 F HA 0.206 4.741 4.527 0.012 0.000 0.303 298 F C 0.669 176.504 175.800 0.059 0.000 0.935 298 F CA -1.075 57.056 58.000 0.220 0.000 1.136 298 F CB -0.755 38.349 39.000 0.174 0.000 0.929 298 F HN -0.385 nan 8.300 nan 0.000 0.659 299 Y N 4.945 125.360 120.300 0.192 0.000 2.729 299 Y HA 0.183 4.741 4.550 0.013 0.000 0.331 299 Y C -2.273 173.612 175.900 -0.026 0.000 1.208 299 Y CA -3.056 55.076 58.100 0.053 0.000 1.521 299 Y CB 0.052 38.539 38.460 0.045 0.000 1.233 299 Y HN -0.171 nan 8.280 nan 0.000 0.539 300 P HA -0.066 nan 4.420 nan 0.000 0.261 300 P C -1.481 175.802 177.300 -0.028 0.000 1.165 300 P CA 0.862 63.770 63.100 -0.320 0.000 0.759 300 P CB 0.230 31.611 31.700 -0.532 0.000 0.772 301 Q N 1.944 121.705 119.800 -0.065 0.000 2.296 301 Q HA 0.092 4.440 4.340 0.013 0.000 0.254 301 Q C 0.411 176.390 176.000 -0.035 0.000 0.936 301 Q CA -0.648 55.144 55.803 -0.018 0.000 0.834 301 Q CB 1.648 30.363 28.738 -0.038 0.000 1.340 301 Q HN 0.270 nan 8.270 nan 0.000 0.428 302 E N 1.439 121.634 120.200 -0.008 0.000 2.236 302 E HA -0.203 4.155 4.350 0.013 0.000 0.205 302 E C -0.040 176.568 176.600 0.013 0.000 1.028 302 E CA 1.604 58.005 56.400 0.001 0.000 0.827 302 E CB 0.282 29.986 29.700 0.007 0.000 0.735 302 E HN 0.526 nan 8.360 nan 0.000 0.470 311 I N -1.136 119.195 120.570 -0.399 0.000 2.802 311 I HA 0.664 4.842 4.170 0.013 0.000 0.298 311 I C -1.911 174.029 176.117 -0.296 0.000 1.176 311 I CA -0.534 60.509 61.300 -0.428 0.000 1.025 311 I CB 2.799 40.298 38.000 -0.835 0.000 1.243 311 I HN -0.010 nan 8.210 nan 0.000 0.424 312 D N 2.724 122.911 120.400 -0.356 0.000 2.414 312 D HA 0.649 5.297 4.640 0.013 0.000 0.241 312 D C -0.958 175.175 176.300 -0.279 0.000 1.008 312 D CA -0.285 53.476 54.000 -0.398 0.000 1.001 312 D CB 2.563 42.914 40.800 -0.748 0.000 1.277 312 D HN 0.701 nan 8.370 nan 0.000 0.538 313 T N 1.012 115.477 114.554 -0.148 0.000 4.328 313 T HA 0.195 4.553 4.350 0.013 0.000 0.356 313 T C -1.304 173.372 174.700 -0.040 0.000 0.889 313 T CA -0.552 61.571 62.100 0.039 0.000 0.998 313 T CB -0.127 68.760 68.868 0.033 0.000 1.122 313 T HN 0.100 nan 8.240 nan 0.000 0.467 314 F N 2.327 122.310 119.950 0.054 0.000 2.388 314 F HA 0.634 5.169 4.527 0.014 0.000 0.358 314 F C 0.562 176.449 175.800 0.145 0.000 1.122 314 F CA -0.962 57.077 58.000 0.065 0.000 1.056 314 F CB 1.212 40.258 39.000 0.077 0.000 1.155 314 F HN 0.281 nan 8.300 nan 0.000 0.461 315 V N 4.209 124.243 119.914 0.200 0.000 3.170 315 V HA 0.504 4.632 4.120 0.013 0.000 0.309 315 V C -0.482 175.731 176.094 0.198 0.000 1.071 315 V CA -0.424 62.014 62.300 0.229 0.000 1.063 315 V CB 2.021 33.900 31.823 0.092 0.000 1.123 315 V HN 0.429 nan 8.190 nan 0.000 0.464 316 V N 4.524 124.548 119.914 0.182 0.000 2.313 316 V HA 0.324 4.451 4.120 0.013 0.000 0.262 316 V C 0.243 176.397 176.094 0.099 0.000 1.011 316 V CA -0.457 61.921 62.300 0.130 0.000 0.858 316 V CB 0.781 32.674 31.823 0.116 0.000 1.104 316 V HN 0.913 nan 8.190 nan 0.000 0.456 317 E N 3.779 124.028 120.200 0.080 0.000 2.418 317 E HA 0.044 4.402 4.350 0.013 0.000 0.261 317 E C 0.254 176.885 176.600 0.053 0.000 1.070 317 E CA 0.063 56.499 56.400 0.061 0.000 0.931 317 E CB 0.953 30.681 29.700 0.046 0.000 0.954 317 E HN 0.751 nan 8.360 nan 0.000 0.439 318 N N 2.652 121.379 118.700 0.045 0.000 2.483 318 N HA 0.082 4.830 4.740 0.013 0.000 0.271 318 N C 0.755 176.284 175.510 0.031 0.000 1.350 318 N CA 0.335 53.408 53.050 0.038 0.000 0.886 318 N CB -0.733 37.775 38.487 0.035 0.000 1.106 318 N HN 0.401 nan 8.380 nan 0.000 0.441 319 A N 0.471 123.306 122.820 0.026 0.000 2.889 319 A HA 0.024 4.352 4.320 0.013 0.000 0.200 319 A C 1.790 179.387 177.584 0.021 0.000 1.799 319 A CA 1.228 53.278 52.037 0.022 0.000 0.670 319 A CB -1.273 17.738 19.000 0.019 0.000 1.241 319 A HN 0.715 nan 8.150 nan 0.000 0.479 320 N N -0.945 117.766 118.700 0.019 0.000 2.424 320 N HA 0.155 4.903 4.740 0.013 0.000 0.178 320 N C 1.026 176.546 175.510 0.018 0.000 1.060 320 N CA 1.087 54.147 53.050 0.017 0.000 0.901 320 N CB -0.046 38.450 38.487 0.014 0.000 0.979 320 N HN 0.510 nan 8.380 nan 0.000 0.451 321 G N -0.982 107.830 108.800 0.020 0.000 2.928 321 G HA2 0.410 4.377 3.960 0.013 0.000 0.163 321 G HA3 0.410 4.377 3.960 0.013 0.000 0.163 321 G C 0.657 175.573 174.900 0.025 0.000 1.573 321 G CA 0.789 45.902 45.100 0.022 0.000 1.084 321 G HN 0.328 nan 8.290 nan 0.000 0.569 322 E N -2.332 117.885 120.200 0.029 0.000 2.550 322 E HA 0.434 4.791 4.350 0.013 0.000 0.206 322 E C 0.893 177.519 176.600 0.044 0.000 0.845 322 E CA 0.220 56.640 56.400 0.034 0.000 1.461 322 E CB 0.019 29.738 29.700 0.030 0.000 1.452 322 E HN 0.594 nan 8.360 nan 0.000 0.780 323 V N 2.145 122.085 119.914 0.042 0.000 2.963 323 V HA 0.267 4.395 4.120 0.013 0.000 0.282 323 V C 0.608 176.742 176.094 0.066 0.000 1.426 323 V CA 1.692 64.022 62.300 0.050 0.000 1.447 323 V CB 0.260 32.107 31.823 0.040 0.000 0.849 323 V HN 0.696 nan 8.190 nan 0.000 0.500 324 T N 3.412 118.018 114.554 0.087 0.000 2.693 324 T HA 0.487 4.845 4.350 0.013 0.000 0.304 324 T C -2.010 172.777 174.700 0.146 0.000 1.471 324 T CA -0.531 61.639 62.100 0.118 0.000 0.993 324 T CB 2.004 70.955 68.868 0.139 0.000 1.554 324 T HN 0.790 nan 8.240 nan 0.000 0.496 325 D N 0.042 120.543 120.400 0.169 0.000 2.610 325 D HA 0.727 5.375 4.640 0.013 0.000 0.271 325 D C -1.139 175.295 176.300 0.223 0.000 1.174 325 D CA -0.188 53.860 54.000 0.080 0.000 0.949 325 D CB 1.776 42.591 40.800 0.025 0.000 1.430 325 D HN 0.658 nan 8.370 nan 0.000 0.467 326 F N -1.333 118.663 119.950 0.077 0.000 2.741 326 F HA 0.589 5.125 4.527 0.015 0.000 0.311 326 F C -2.016 173.880 175.800 0.160 0.000 1.149 326 F CA -1.337 56.736 58.000 0.122 0.000 0.930 326 F CB 1.046 40.121 39.000 0.124 0.000 1.312 326 F HN 0.206 nan 8.300 nan 0.000 0.450 327 L N 0.679 122.170 121.223 0.446 0.000 2.333 327 L HA 0.937 5.285 4.340 0.013 0.000 0.263 327 L C -0.988 176.187 176.870 0.509 0.000 1.014 327 L CA -0.886 54.194 54.840 0.401 0.000 0.820 327 L CB 1.083 43.323 42.059 0.302 0.000 1.352 327 L HN 0.968 nan 8.230 nan 0.000 0.421 328 S N 1.615 117.629 115.700 0.522 0.000 2.543 328 S HA 0.843 5.321 4.470 0.013 0.000 0.271 328 S C -1.575 173.315 174.600 0.482 0.000 1.148 328 S CA -0.459 57.991 58.200 0.418 0.000 0.914 328 S CB 1.019 64.572 63.200 0.589 0.000 1.096 328 S HN 0.729 nan 8.310 nan 0.000 0.471 329 F N 2.969 123.122 119.950 0.339 0.000 2.941 329 F HA 0.509 5.044 4.527 0.014 0.000 0.359 329 F C -0.847 174.982 175.800 0.049 0.000 1.231 329 F CA -1.449 56.656 58.000 0.175 0.000 1.089 329 F CB -0.230 38.943 39.000 0.288 0.000 1.407 329 F HN 0.521 nan 8.300 nan 0.000 0.538 330 Y N 0.509 120.901 120.300 0.153 0.000 2.537 330 Y HA 0.534 5.092 4.550 0.014 0.000 0.339 330 Y C 0.406 176.310 175.900 0.007 0.000 1.066 330 Y CA -1.063 57.009 58.100 -0.047 0.000 1.357 330 Y CB -0.329 38.051 38.460 -0.133 0.000 1.175 330 Y HN 0.632 nan 8.280 nan 0.000 0.525 331 T N 6.253 120.860 114.554 0.090 0.000 2.932 331 T HA 0.222 4.580 4.350 0.013 0.000 0.312 331 T C -0.061 174.384 174.700 -0.424 0.000 1.071 331 T CA -0.002 62.032 62.100 -0.111 0.000 1.128 331 T CB 0.226 69.128 68.868 0.057 0.000 0.984 331 T HN 0.823 nan 8.240 nan 0.000 0.549 332 L N 4.092 125.000 121.223 -0.525 0.000 2.338 332 L HA 0.264 4.612 4.340 0.013 0.000 0.264 332 L C -2.700 173.766 176.870 -0.673 0.000 1.502 332 L CA -1.495 52.844 54.840 -0.835 0.000 0.751 332 L CB 1.442 42.935 42.059 -0.944 0.000 0.926 332 L HN 0.464 nan 8.230 nan 0.000 0.528 333 P HA 0.108 nan 4.420 nan 0.000 0.266 333 P C -0.640 176.447 177.300 -0.355 0.000 1.195 333 P CA 0.473 63.361 63.100 -0.353 0.000 0.768 333 P CB 0.957 32.517 31.700 -0.233 0.000 0.838 334 S N 1.214 116.745 115.700 -0.283 0.000 2.525 334 S HA 0.379 4.857 4.470 0.013 0.000 0.290 334 S C 0.094 174.655 174.600 -0.065 0.000 1.152 334 S CA -0.560 57.552 58.200 -0.146 0.000 1.072 334 S CB 0.590 63.712 63.200 -0.130 0.000 1.027 334 S HN 0.375 nan 8.310 nan 0.000 0.500 335 T N 3.153 117.741 114.554 0.056 0.000 2.724 335 T HA 0.193 4.550 4.350 0.013 0.000 0.324 335 T C 1.143 175.898 174.700 0.093 0.000 1.071 335 T CA -0.038 62.111 62.100 0.081 0.000 1.061 335 T CB -0.055 68.897 68.868 0.140 0.000 0.990 335 T HN 0.562 nan 8.240 nan 0.000 0.543 336 I N -1.569 119.054 120.570 0.089 0.000 4.883 336 I HA 0.688 4.866 4.170 0.013 0.000 0.180 336 I C 0.280 176.482 176.117 0.142 0.000 1.223 336 I CA -1.073 60.292 61.300 0.109 0.000 1.616 336 I CB 0.379 38.414 38.000 0.059 0.000 1.401 336 I HN 0.417 nan 8.210 nan 0.000 0.487 337 M N -0.699 118.965 119.600 0.108 0.000 2.436 337 M HA 0.112 4.600 4.480 0.013 0.000 0.523 337 M C -1.735 174.606 176.300 0.069 0.000 2.041 337 M CA -0.611 54.741 55.300 0.087 0.000 0.722 337 M CB -0.163 32.491 32.600 0.090 0.000 3.846 337 M HN 0.454 nan 8.290 nan 0.000 0.514 338 N N 1.925 120.659 118.700 0.057 0.000 2.394 338 N HA 0.329 5.077 4.740 0.013 0.000 0.277 338 N C -0.291 175.252 175.510 0.056 0.000 1.346 338 N CA 1.117 54.196 53.050 0.047 0.000 0.910 338 N CB -0.766 37.742 38.487 0.036 0.000 1.201 338 N HN 0.608 nan 8.380 nan 0.000 0.488 339 H N 0.612 119.710 119.070 0.047 0.000 3.037 339 H HA 0.365 4.929 4.556 0.013 0.000 0.355 339 H C -1.789 173.560 175.328 0.034 0.000 1.263 339 H CA -1.249 54.827 56.048 0.047 0.000 1.129 339 H CB 0.172 29.964 29.762 0.050 0.000 1.861 339 H HN 0.222 nan 8.280 nan 0.000 0.546 340 P HA -0.086 nan 4.420 nan 0.000 0.205 340 P C 0.968 178.280 177.300 0.020 0.000 1.164 340 P CA 3.532 66.646 63.100 0.023 0.000 0.938 340 P CB 0.181 31.893 31.700 0.022 0.000 0.777 341 T N -8.178 106.387 114.554 0.019 0.000 3.839 341 T HA 0.258 4.616 4.350 0.013 0.000 0.319 341 T C 0.273 174.982 174.700 0.014 0.000 0.904 341 T CA -0.123 61.986 62.100 0.016 0.000 0.986 341 T CB -1.631 67.245 68.868 0.013 0.000 1.188 341 T HN 0.410 nan 8.240 nan 0.000 0.550 342 H N 1.889 120.968 119.070 0.016 0.000 2.679 342 H HA 0.710 5.274 4.556 0.013 0.000 0.369 342 H C 0.864 176.197 175.328 0.009 0.000 1.178 342 H CA -0.107 55.947 56.048 0.011 0.000 1.419 342 H CB 0.511 30.281 29.762 0.013 0.000 1.458 342 H HN 0.530 nan 8.280 nan 0.000 0.605 343 K N 0.885 121.286 120.400 0.002 0.000 2.440 343 K HA 0.237 4.565 4.320 0.013 0.000 0.252 343 K C 1.317 177.911 176.600 -0.009 0.000 1.044 343 K CA 0.245 56.532 56.287 -0.001 0.000 0.962 343 K CB 0.253 32.750 32.500 -0.004 0.000 1.269 343 K HN 0.589 nan 8.250 nan 0.000 0.505 344 S N -0.845 114.846 115.700 -0.016 0.000 2.248 344 S HA -0.035 4.443 4.470 0.013 0.000 0.186 344 S C 0.370 174.926 174.600 -0.075 0.000 1.369 344 S CA 0.815 58.995 58.200 -0.034 0.000 2.325 344 S CB -0.247 62.930 63.200 -0.038 0.000 0.513 344 S HN 0.542 nan 8.310 nan 0.000 0.352 345 L N 0.294 121.451 121.223 -0.111 0.000 2.635 345 L HA 0.385 4.733 4.340 0.013 0.000 0.251 345 L C -0.536 176.231 176.870 -0.171 0.000 1.056 345 L CA -0.455 54.280 54.840 -0.174 0.000 0.936 345 L CB 0.188 42.062 42.059 -0.308 0.000 1.162 345 L HN 0.531 nan 8.230 nan 0.000 0.481 346 K N 2.744 123.095 120.400 -0.081 0.000 2.361 346 K HA 0.632 4.960 4.320 0.013 0.000 0.283 346 K C 0.336 176.798 176.600 -0.230 0.000 1.078 346 K CA 0.666 56.937 56.287 -0.027 0.000 1.041 346 K CB 0.238 32.888 32.500 0.249 0.000 0.932 346 K HN 0.686 nan 8.250 nan 0.000 0.462 347 A N 1.317 123.913 122.820 -0.374 0.000 2.287 347 A HA 0.781 5.109 4.320 0.013 0.000 0.273 347 A C 0.829 177.902 177.584 -0.851 0.000 1.091 347 A CA 0.082 51.846 52.037 -0.455 0.000 0.817 347 A CB 0.907 19.801 19.000 -0.177 0.000 1.069 347 A HN 1.903 nan 8.150 nan 0.000 0.492 348 A N 0.297 122.694 122.820 -0.706 0.000 3.106 348 A HA 0.522 4.850 4.320 0.013 0.000 0.227 348 A C -0.659 176.580 177.584 -0.575 0.000 0.920 348 A CA -0.503 51.073 52.037 -0.768 0.000 1.088 348 A CB -0.451 18.050 19.000 -0.832 0.000 1.233 348 A HN 0.595 nan 8.150 nan 0.000 0.503 349 Y N 1.163 121.066 120.300 -0.661 0.000 2.812 349 Y HA 0.149 4.708 4.550 0.015 0.000 0.348 349 Y C 1.475 176.889 175.900 -0.810 0.000 1.274 349 Y CA 1.190 58.848 58.100 -0.736 0.000 1.489 349 Y CB 0.430 38.444 38.460 -0.744 0.000 1.348 349 Y HN 0.543 nan 8.280 nan 0.000 0.646 350 S N 1.969 117.319 115.700 -0.583 0.000 2.489 350 S HA 0.466 4.944 4.470 0.013 0.000 0.291 350 S C -0.045 174.620 174.600 0.108 0.000 1.151 350 S CA -0.775 57.282 58.200 -0.238 0.000 1.082 350 S CB 0.996 64.084 63.200 -0.186 0.000 1.019 350 S HN 0.548 nan 8.310 nan 0.000 0.492 351 F N 2.351 122.415 119.950 0.190 0.000 2.293 351 F HA 0.504 5.039 4.527 0.013 0.000 0.256 351 F C -0.149 175.912 175.800 0.433 0.000 1.142 351 F CA -0.529 57.753 58.000 0.470 0.000 1.041 351 F CB -0.206 39.147 39.000 0.588 0.000 1.070 351 F HN 0.706 nan 8.300 nan 0.000 0.570 352 Y N -0.283 120.186 120.300 0.281 0.000 2.602 352 Y HA 0.423 4.982 4.550 0.015 0.000 0.342 352 Y C -0.727 175.326 175.900 0.255 0.000 1.029 352 Y CA -1.343 56.867 58.100 0.184 0.000 1.080 352 Y CB 1.544 40.142 38.460 0.231 0.000 1.284 352 Y HN 0.020 nan 8.280 nan 0.000 0.485 353 N N 0.849 119.683 118.700 0.222 0.000 2.572 353 N HA 0.312 5.060 4.740 0.013 0.000 0.287 353 N C -2.003 173.320 175.510 -0.311 0.000 1.136 353 N CA -0.311 52.738 53.050 -0.001 0.000 0.900 353 N CB 2.453 40.952 38.487 0.020 0.000 1.484 353 N HN 0.249 nan 8.380 nan 0.000 0.526 354 V N 3.944 123.413 119.914 -0.742 0.000 2.349 354 V HA 0.244 4.372 4.120 0.013 0.000 0.284 354 V C -0.277 175.452 176.094 -0.607 0.000 1.014 354 V CA -0.744 60.915 62.300 -1.068 0.000 0.826 354 V CB 0.782 31.842 31.823 -1.272 0.000 1.009 354 V HN 0.629 nan 8.190 nan 0.000 0.431 355 H N 2.127 120.969 119.070 -0.381 0.000 2.473 355 H HA 0.555 5.120 4.556 0.014 0.000 0.327 355 H C 0.409 175.729 175.328 -0.013 0.000 1.105 355 H CA -0.627 55.335 56.048 -0.143 0.000 1.280 355 H CB 1.045 30.774 29.762 -0.056 0.000 1.450 355 H HN 0.595 nan 8.280 nan 0.000 0.492 375 T N 1.886 116.501 114.554 0.102 0.000 2.905 375 T HA 0.419 4.777 4.350 0.013 0.000 0.299 375 T C -2.393 172.431 174.700 0.207 0.000 1.024 375 T CA -0.232 61.938 62.100 0.116 0.000 1.151 375 T CB 0.266 69.181 68.868 0.078 0.000 0.987 375 T HN 0.309 nan 8.240 nan 0.000 0.535 376 P HA 0.050 nan 4.420 nan 0.000 0.261 376 P C 0.898 178.135 177.300 -0.106 0.000 1.173 376 P CA -0.108 63.022 63.100 0.049 0.000 0.760 376 P CB 0.214 31.922 31.700 0.013 0.000 0.783 377 L N 1.844 122.812 121.223 -0.425 0.000 2.629 377 L HA 0.193 4.541 4.340 0.013 0.000 0.230 377 L C 1.258 177.906 176.870 -0.370 0.000 1.151 377 L CA 0.203 54.733 54.840 -0.517 0.000 0.924 377 L CB -0.497 40.979 42.059 -0.971 0.000 1.137 377 L HN 0.186 nan 8.230 nan 0.000 0.457 378 L N 1.455 122.550 121.223 -0.214 0.000 2.456 378 L HA -0.101 4.246 4.340 0.013 0.000 0.224 378 L C 1.882 178.661 176.870 -0.153 0.000 1.148 378 L CA 1.722 56.481 54.840 -0.133 0.000 0.825 378 L CB -0.607 41.424 42.059 -0.045 0.000 0.937 378 L HN 0.640 nan 8.230 nan 0.000 0.450 379 D N -1.904 118.400 120.400 -0.160 0.000 2.455 379 D HA -0.112 4.535 4.640 0.013 0.000 0.228 379 D C 2.015 178.218 176.300 -0.162 0.000 1.070 379 D CA 0.196 54.118 54.000 -0.130 0.000 0.881 379 D CB -0.581 40.172 40.800 -0.078 0.000 1.087 379 D HN 0.426 nan 8.370 nan 0.000 0.498 380 L N -0.081 121.026 121.223 -0.194 0.000 2.191 380 L HA -0.065 4.283 4.340 0.013 0.000 0.212 380 L C 2.024 178.747 176.870 -0.245 0.000 1.103 380 L CA 0.880 55.616 54.840 -0.173 0.000 0.769 380 L CB -0.057 41.899 42.059 -0.172 0.000 0.908 380 L HN -0.097 nan 8.230 nan 0.000 0.438 381 M N -1.805 117.548 119.600 -0.412 0.000 2.394 381 M HA -0.041 4.447 4.480 0.013 0.000 0.266 381 M C 2.439 178.499 176.300 -0.400 0.000 1.098 381 M CA 1.047 56.007 55.300 -0.568 0.000 1.149 381 M CB -0.678 31.139 32.600 -1.303 0.000 1.369 381 M HN 0.247 nan 8.290 nan 0.000 0.450 382 S N 0.737 116.274 115.700 -0.272 0.000 2.345 382 S HA -0.139 4.338 4.470 0.013 0.000 0.219 382 S C 1.525 176.003 174.600 -0.204 0.000 1.031 382 S CA 1.295 59.389 58.200 -0.178 0.000 0.984 382 S CB -0.163 62.972 63.200 -0.108 0.000 0.874 382 S HN 0.373 nan 8.310 nan 0.000 0.451 383 D N 1.658 121.953 120.400 -0.175 0.000 2.157 383 D HA -0.182 4.466 4.640 0.013 0.000 0.191 383 D C 2.210 178.378 176.300 -0.221 0.000 1.004 383 D CA 1.464 55.368 54.000 -0.160 0.000 0.854 383 D CB -0.586 40.146 40.800 -0.114 0.000 0.936 383 D HN 0.529 nan 8.370 nan 0.000 0.446 384 A N 1.253 123.914 122.820 -0.265 0.000 1.903 384 A HA -0.219 4.108 4.320 0.013 0.000 0.219 384 A C 2.488 179.728 177.584 -0.574 0.000 1.191 384 A CA 1.485 53.304 52.037 -0.364 0.000 0.638 384 A CB -1.014 17.686 19.000 -0.499 0.000 0.823 384 A HN 0.263 nan 8.150 nan 0.000 0.451 385 L N -0.641 120.230 121.223 -0.587 0.000 2.131 385 L HA -0.157 4.191 4.340 0.013 0.000 0.210 385 L C 2.342 179.058 176.870 -0.257 0.000 1.092 385 L CA 0.995 55.573 54.840 -0.437 0.000 0.759 385 L CB -0.585 41.314 42.059 -0.267 0.000 0.903 385 L HN 0.254 nan 8.230 nan 0.000 0.435 386 V N -0.537 119.245 119.914 -0.219 0.000 2.719 386 V HA -0.165 3.963 4.120 0.013 0.000 0.252 386 V C 2.319 178.310 176.094 -0.173 0.000 1.065 386 V CA 0.897 63.102 62.300 -0.157 0.000 1.086 386 V CB -0.104 31.642 31.823 -0.127 0.000 0.700 386 V HN 0.286 nan 8.190 nan 0.000 0.467 387 L N 0.180 121.266 121.223 -0.228 0.000 2.034 387 L HA 0.035 4.383 4.340 0.013 0.000 0.203 387 L C 2.793 179.546 176.870 -0.194 0.000 1.074 387 L CA 2.201 56.907 54.840 -0.223 0.000 0.748 387 L CB -1.689 40.218 42.059 -0.253 0.000 0.905 387 L HN 0.347 nan 8.230 nan 0.000 0.439 388 A N 0.188 122.824 122.820 -0.306 0.000 1.958 388 A HA -0.295 4.033 4.320 0.013 0.000 0.221 388 A C 2.328 179.890 177.584 -0.036 0.000 1.178 388 A CA 2.363 54.330 52.037 -0.118 0.000 0.642 388 A CB -0.413 18.530 19.000 -0.095 0.000 0.816 388 A HN 0.331 nan 8.150 nan 0.000 0.453 389 K N 0.121 120.471 120.400 -0.084 0.000 2.021 389 K HA -0.099 4.229 4.320 0.013 0.000 0.205 389 K C 1.912 178.451 176.600 -0.101 0.000 1.047 389 K CA 1.903 58.154 56.287 -0.060 0.000 0.943 389 K CB -0.603 31.862 32.500 -0.059 0.000 0.725 389 K HN 0.489 nan 8.250 nan 0.000 0.439 390 M N 0.025 119.557 119.600 -0.112 0.000 2.435 390 M HA -0.016 4.471 4.480 0.013 0.000 0.262 390 M C 1.002 177.223 176.300 -0.131 0.000 1.065 390 M CA 1.671 56.910 55.300 -0.102 0.000 1.076 390 M CB -0.297 32.249 32.600 -0.090 0.000 1.403 390 M HN -0.014 nan 8.290 nan 0.000 0.454 391 K N 0.705 120.980 120.400 -0.209 0.000 2.404 391 K HA 0.366 4.694 4.320 0.013 0.000 0.194 391 K C 0.511 176.852 176.600 -0.432 0.000 1.023 391 K CA 0.418 56.516 56.287 -0.315 0.000 1.094 391 K CB -0.046 32.208 32.500 -0.409 0.000 0.841 391 K HN 0.681 nan 8.250 nan 0.000 0.523 392 G N 1.823 110.451 108.800 -0.286 0.000 2.401 392 G HA2 -0.254 3.714 3.960 0.013 0.000 0.283 392 G HA3 -0.254 3.714 3.960 0.013 0.000 0.283 392 G C -0.382 174.440 174.900 -0.130 0.000 1.117 392 G CA -0.386 44.603 45.100 -0.186 0.000 1.051 392 G HN 0.236 nan 8.290 nan 0.000 0.510 393 F N -0.816 119.100 119.950 -0.056 0.000 2.556 393 F HA 0.476 5.011 4.527 0.013 0.000 0.327 393 F C 0.806 176.560 175.800 -0.077 0.000 1.059 393 F CA -1.264 56.694 58.000 -0.070 0.000 0.953 393 F CB 1.852 40.800 39.000 -0.086 0.000 1.227 393 F HN 0.042 nan 8.300 nan 0.000 0.478 394 D N 0.668 121.141 120.400 0.121 0.000 2.389 394 D HA 0.174 4.821 4.640 0.013 0.000 0.206 394 D C -0.553 175.727 176.300 -0.034 0.000 1.055 394 D CA 0.646 54.648 54.000 0.003 0.000 0.856 394 D CB 1.565 42.335 40.800 -0.051 0.000 0.957 394 D HN 0.091 nan 8.370 nan 0.000 0.509 395 V N 0.279 120.159 119.914 -0.057 0.000 3.022 395 V HA 0.278 4.406 4.120 0.013 0.000 0.272 395 V C -2.140 173.904 176.094 -0.083 0.000 1.584 395 V CA -1.038 61.238 62.300 -0.040 0.000 0.974 395 V CB 2.103 33.937 31.823 0.019 0.000 1.219 395 V HN -0.088 nan 8.190 nan 0.000 0.450 396 F N 5.801 125.626 119.950 -0.208 0.000 2.361 396 F HA 0.590 5.123 4.527 0.010 0.000 0.364 396 F C 0.241 175.905 175.800 -0.226 0.000 1.117 396 F CA -0.206 57.649 58.000 -0.240 0.000 1.071 396 F CB 1.040 39.943 39.000 -0.162 0.000 1.188 396 F HN 0.599 nan 8.300 nan 0.000 0.464 397 N N 5.115 123.400 118.700 -0.692 0.000 2.437 397 N HA 0.643 5.391 4.740 0.013 0.000 0.259 397 N C -1.159 174.035 175.510 -0.526 0.000 0.983 397 N CA -0.630 52.017 53.050 -0.671 0.000 0.937 397 N CB 1.416 39.231 38.487 -1.119 0.000 1.122 397 N HN 0.578 nan 8.380 nan 0.000 0.499 398 A N 2.381 125.152 122.820 -0.081 0.000 2.343 398 A HA 0.576 4.904 4.320 0.013 0.000 0.316 398 A C -0.343 177.321 177.584 0.134 0.000 1.104 398 A CA -0.514 51.555 52.037 0.054 0.000 0.768 398 A CB 0.817 20.008 19.000 0.317 0.000 1.213 398 A HN 0.461 nan 8.150 nan 0.000 0.456 399 L N 0.729 122.014 121.223 0.103 0.000 2.657 399 L HA 0.492 4.840 4.340 0.013 0.000 0.152 399 L C 0.389 177.280 176.870 0.036 0.000 1.773 399 L CA 0.296 55.223 54.840 0.145 0.000 3.024 399 L CB -0.069 42.085 42.059 0.158 0.000 3.023 399 L HN 0.618 nan 8.230 nan 0.000 0.780 400 D N -0.377 120.020 120.400 -0.005 0.000 2.342 400 D HA 0.676 5.324 4.640 0.013 0.000 0.243 400 D C -1.271 174.920 176.300 -0.181 0.000 1.019 400 D CA -0.183 53.755 54.000 -0.103 0.000 0.864 400 D CB 2.384 43.142 40.800 -0.070 0.000 1.315 400 D HN 0.302 nan 8.370 nan 0.000 0.468 401 L N 1.212 122.316 121.223 -0.199 0.000 4.057 401 L HA 0.146 4.494 4.340 0.013 0.000 0.264 401 L C 1.507 178.289 176.870 -0.146 0.000 1.024 401 L CA -0.250 54.422 54.840 -0.281 0.000 1.268 401 L CB 0.399 42.245 42.059 -0.356 0.000 2.019 401 L HN 0.528 nan 8.230 nan 0.000 0.637 402 M N 1.905 121.445 119.600 -0.101 0.000 2.221 402 M HA -0.274 4.214 4.480 0.013 0.000 0.247 402 M C 1.231 177.560 176.300 0.049 0.000 1.077 402 M CA 3.056 58.386 55.300 0.050 0.000 1.064 402 M CB -1.406 31.373 32.600 0.298 0.000 1.325 402 M HN 0.765 nan 8.290 nan 0.000 0.405 403 E N -0.367 119.955 120.200 0.204 0.000 2.476 403 E HA 0.046 4.404 4.350 0.013 0.000 0.191 403 E C 1.268 177.933 176.600 0.109 0.000 1.064 403 E CA 0.698 57.207 56.400 0.182 0.000 0.866 403 E CB -0.840 29.038 29.700 0.298 0.000 0.952 403 E HN 0.875 nan 8.360 nan 0.000 0.492 404 N N 2.293 121.005 118.700 0.020 0.000 2.058 404 N HA -0.180 4.568 4.740 0.013 0.000 0.191 404 N C 2.072 177.091 175.510 -0.819 0.000 1.037 404 N CA 2.612 55.486 53.050 -0.294 0.000 0.848 404 N CB -0.687 37.675 38.487 -0.209 0.000 1.021 404 N HN 0.407 nan 8.380 nan 0.000 0.422 405 K N 0.449 120.540 120.400 -0.514 0.000 2.366 405 K HA -0.141 4.187 4.320 0.013 0.000 0.202 405 K C 2.063 178.345 176.600 -0.530 0.000 1.045 405 K CA 1.887 57.851 56.287 -0.540 0.000 0.934 405 K CB -1.582 30.741 32.500 -0.294 0.000 0.746 405 K HN 0.349 nan 8.250 nan 0.000 0.470 406 T N 0.463 114.754 114.554 -0.439 0.000 2.613 406 T HA 0.035 4.393 4.350 0.013 0.000 0.248 406 T C 1.726 176.193 174.700 -0.387 0.000 1.107 406 T CA 1.465 63.393 62.100 -0.287 0.000 1.238 406 T CB -0.541 68.278 68.868 -0.082 0.000 0.899 406 T HN 0.753 nan 8.240 nan 0.000 0.400 407 F N 1.924 121.714 119.950 -0.266 0.000 2.373 407 F HA 0.049 4.588 4.527 0.020 0.000 0.300 407 F C 1.681 177.211 175.800 -0.450 0.000 1.080 407 F CA 0.396 58.221 58.000 -0.291 0.000 1.417 407 F CB -1.386 37.452 39.000 -0.269 0.000 1.070 407 F HN 0.067 nan 8.300 nan 0.000 0.546 408 L N 0.894 121.213 121.223 -1.507 0.000 1.925 408 L HA -0.257 4.091 4.340 0.013 0.000 0.232 408 L C 2.753 179.185 176.870 -0.729 0.000 1.089 408 L CA 2.172 56.105 54.840 -1.512 0.000 0.806 408 L CB -0.966 40.100 42.059 -1.655 0.000 0.899 408 L HN 0.156 nan 8.230 nan 0.000 0.435 409 E N 0.408 120.250 120.200 -0.597 0.000 2.160 409 E HA -0.237 4.121 4.350 0.013 0.000 0.195 409 E C 1.571 178.131 176.600 -0.066 0.000 0.991 409 E CA 1.316 57.601 56.400 -0.191 0.000 0.810 409 E CB -0.217 29.391 29.700 -0.153 0.000 0.742 409 E HN 0.539 nan 8.360 nan 0.000 0.466 410 K N 0.629 120.954 120.400 -0.126 0.000 2.630 410 K HA 0.112 4.439 4.320 0.013 0.000 0.204 410 K C 0.000 176.607 176.600 0.011 0.000 1.024 410 K CA 0.148 56.406 56.287 -0.047 0.000 1.157 410 K CB 0.065 32.529 32.500 -0.059 0.000 0.899 410 K HN -0.060 nan 8.250 nan 0.000 0.501 411 L N 0.216 121.482 121.223 0.072 0.000 2.622 411 L HA 0.248 4.596 4.340 0.013 0.000 0.258 411 L C -1.346 175.756 176.870 0.388 0.000 0.996 411 L CA -0.722 54.246 54.840 0.214 0.000 0.858 411 L CB 2.058 44.291 42.059 0.290 0.000 1.449 411 L HN -0.138 nan 8.230 nan 0.000 0.411 412 K N 2.745 123.334 120.400 0.315 0.000 2.591 412 K HA 0.189 4.517 4.320 0.013 0.000 0.222 412 K C -1.336 175.442 176.600 0.297 0.000 1.070 412 K CA 0.883 57.323 56.287 0.255 0.000 1.187 412 K CB -1.307 31.284 32.500 0.153 0.000 1.124 412 K HN 0.223 nan 8.250 nan 0.000 0.243 413 F N -0.932 119.163 119.950 0.242 0.000 2.540 413 F HA 0.609 5.141 4.527 0.009 0.000 0.317 413 F C 1.243 177.377 175.800 0.556 0.000 1.104 413 F CA -0.828 57.402 58.000 0.383 0.000 0.913 413 F CB 2.460 41.629 39.000 0.281 0.000 1.170 413 F HN 0.234 nan 8.300 nan 0.000 0.450 414 G N 2.191 111.346 108.800 0.592 0.000 3.410 414 G HA2 0.173 4.141 3.960 0.013 0.000 0.127 414 G HA3 0.173 4.141 3.960 0.013 0.000 0.127 414 G C 0.089 174.897 174.900 -0.154 0.000 1.332 414 G CA -0.476 44.778 45.100 0.257 0.000 1.156 414 G HN 0.442 nan 8.290 nan 0.000 0.591 415 I N 2.310 122.839 120.570 -0.068 0.000 3.087 415 I HA 0.216 4.394 4.170 0.013 0.000 0.318 415 I C 0.961 176.969 176.117 -0.182 0.000 1.209 415 I CA 1.479 62.702 61.300 -0.128 0.000 1.460 415 I CB 0.387 38.290 38.000 -0.161 0.000 1.306 415 I HN 0.369 nan 8.210 nan 0.000 0.560 416 G N 4.539 113.224 108.800 -0.192 0.000 3.703 416 G HA2 0.154 4.122 3.960 0.013 0.000 0.311 416 G HA3 0.154 4.122 3.960 0.013 0.000 0.311 416 G C 0.402 175.269 174.900 -0.055 0.000 1.430 416 G CA -0.386 44.597 45.100 -0.195 0.000 0.785 416 G HN 0.698 nan 8.290 nan 0.000 0.491 417 D N 1.157 121.588 120.400 0.052 0.000 2.347 417 D HA -0.188 4.460 4.640 0.013 0.000 0.189 417 D C 1.611 177.945 176.300 0.057 0.000 1.020 417 D CA 2.451 56.509 54.000 0.096 0.000 0.875 417 D CB 0.417 41.347 40.800 0.218 0.000 0.928 417 D HN 0.584 nan 8.370 nan 0.000 0.454 418 G N -0.654 108.181 108.800 0.057 0.000 3.321 418 G HA2 0.372 4.340 3.960 0.013 0.000 0.169 418 G HA3 0.372 4.340 3.960 0.013 0.000 0.169 418 G C -1.313 173.604 174.900 0.029 0.000 1.153 418 G CA -0.126 44.998 45.100 0.040 0.000 1.007 418 G HN 0.283 nan 8.290 nan 0.000 0.668 419 N N -0.706 118.027 118.700 0.056 0.000 2.827 419 N HA 0.293 5.041 4.740 0.013 0.000 0.248 419 N C -2.074 173.492 175.510 0.093 0.000 1.074 419 N CA -0.526 52.564 53.050 0.068 0.000 1.042 419 N CB 1.992 40.507 38.487 0.047 0.000 1.684 419 N HN 0.629 nan 8.380 nan 0.000 0.542 420 L N 0.761 122.059 121.223 0.126 0.000 2.334 420 L HA 0.698 5.046 4.340 0.013 0.000 0.277 420 L C 0.317 177.277 176.870 0.149 0.000 1.075 420 L CA 0.242 55.161 54.840 0.131 0.000 0.804 420 L CB 1.040 43.193 42.059 0.156 0.000 1.174 420 L HN 0.865 nan 8.230 nan 0.000 0.438 421 Q N 3.211 123.077 119.800 0.110 0.000 2.377 421 Q HA 0.571 4.919 4.340 0.013 0.000 0.271 421 Q C -1.722 174.203 176.000 -0.126 0.000 1.077 421 Q CA -0.514 55.313 55.803 0.041 0.000 0.820 421 Q CB 1.406 30.132 28.738 -0.019 0.000 1.347 421 Q HN 0.615 nan 8.270 nan 0.000 0.444 422 Y N 0.328 120.362 120.300 -0.445 0.000 2.387 422 Y HA 0.763 5.321 4.550 0.013 0.000 0.330 422 Y C -0.581 174.861 175.900 -0.763 0.000 1.133 422 Y CA -1.047 56.815 58.100 -0.396 0.000 1.152 422 Y CB 1.699 40.027 38.460 -0.220 0.000 1.215 422 Y HN 0.760 nan 8.280 nan 0.000 0.466 423 Y N 0.534 120.730 120.300 -0.173 0.000 2.644 423 Y HA 0.686 5.244 4.550 0.014 0.000 0.338 423 Y C -1.197 174.646 175.900 -0.096 0.000 1.119 423 Y CA -1.345 56.646 58.100 -0.181 0.000 1.060 423 Y CB 1.661 39.901 38.460 -0.367 0.000 1.294 423 Y HN 0.276 nan 8.280 nan 0.000 0.472 424 L N 1.187 122.547 121.223 0.229 0.000 2.406 424 L HA 0.316 4.664 4.340 0.013 0.000 0.272 424 L C -0.200 176.898 176.870 0.380 0.000 0.980 424 L CA -0.718 54.291 54.840 0.281 0.000 0.831 424 L CB 1.746 43.963 42.059 0.263 0.000 1.253 424 L HN 0.738 nan 8.230 nan 0.000 0.406 425 Y N 3.259 123.732 120.300 0.289 0.000 2.084 425 Y HA -0.087 4.470 4.550 0.012 0.000 0.279 425 Y C 1.222 177.260 175.900 0.231 0.000 1.119 425 Y CA 1.800 60.062 58.100 0.270 0.000 1.101 425 Y CB 0.214 38.829 38.460 0.258 0.000 0.989 425 Y HN 0.592 nan 8.280 nan 0.000 0.484 426 N N -0.928 117.896 118.700 0.206 0.000 2.275 426 N HA 0.020 4.768 4.740 0.013 0.000 0.236 426 N C -0.979 174.645 175.510 0.190 0.000 1.154 426 N CA -0.266 52.827 53.050 0.072 0.000 0.866 426 N CB 0.266 38.821 38.487 0.113 0.000 1.093 426 N HN 0.222 nan 8.380 nan 0.000 0.515 427 W N 1.968 123.304 121.300 0.061 0.000 2.736 427 W HA 0.488 5.156 4.660 0.013 0.000 0.335 427 W C -1.188 175.350 176.519 0.031 0.000 1.059 427 W CA -0.489 56.884 57.345 0.046 0.000 1.226 427 W CB 1.152 30.657 29.460 0.076 0.000 1.416 427 W HN -0.284 nan 8.180 nan 0.000 0.505 428 K N 3.823 124.032 120.400 -0.318 0.000 2.274 428 K HA 0.835 5.163 4.320 0.013 0.000 0.262 428 K C -0.773 175.791 176.600 -0.060 0.000 0.961 428 K CA 0.056 56.267 56.287 -0.125 0.000 0.833 428 K CB 0.516 32.895 32.500 -0.202 0.000 1.102 428 K HN 0.887 nan 8.250 nan 0.000 0.436 429 C N -0.283 119.115 119.300 0.164 0.000 3.275 429 C HA 0.740 5.208 4.460 0.013 0.000 0.345 429 C C -2.670 172.440 174.990 0.200 0.000 1.257 429 C CA -1.632 57.524 59.018 0.230 0.000 1.203 429 C CB -0.038 28.012 27.740 0.517 0.000 1.492 429 C HN 0.823 nan 8.230 nan 0.000 0.484 430 P HA 0.386 nan 4.420 nan 0.000 0.271 430 P C 0.109 177.474 177.300 0.108 0.000 1.238 430 P CA 0.115 63.298 63.100 0.138 0.000 0.794 430 P CB 0.463 32.256 31.700 0.155 0.000 0.959 431 S N -1.095 114.633 115.700 0.047 0.000 2.758 431 S HA 0.901 5.379 4.470 0.013 0.000 0.292 431 S C -0.099 174.461 174.600 -0.067 0.000 1.131 431 S CA -0.548 57.649 58.200 -0.004 0.000 0.997 431 S CB 1.158 64.349 63.200 -0.016 0.000 1.111 431 S HN 0.634 nan 8.310 nan 0.000 0.552 432 M N -0.144 119.385 119.600 -0.118 0.000 2.755 432 M HA 0.862 5.350 4.480 0.013 0.000 0.273 432 M C 0.190 176.399 176.300 -0.153 0.000 1.278 432 M CA -0.574 54.609 55.300 -0.196 0.000 0.819 432 M CB 0.503 32.874 32.600 -0.381 0.000 1.694 432 M HN 1.371 nan 8.290 nan 0.000 0.460 448 E N 0.900 121.052 120.200 -0.080 0.000 2.396 448 E HA -0.161 4.197 4.350 0.013 0.000 0.200 448 E C 1.572 178.209 176.600 0.062 0.000 1.023 448 E CA 2.037 58.426 56.400 -0.019 0.000 0.857 448 E CB -0.697 29.001 29.700 -0.003 0.000 0.775 448 E HN 0.658 nan 8.360 nan 0.000 0.525 449 K N -1.054 119.343 120.400 -0.005 0.000 2.365 449 K HA 0.240 4.568 4.320 0.013 0.000 0.195 449 K C 0.602 177.221 176.600 0.033 0.000 1.079 449 K CA 0.034 56.388 56.287 0.112 0.000 0.979 449 K CB 0.698 33.117 32.500 -0.135 0.000 0.929 449 K HN 0.231 nan 8.250 nan 0.000 0.523 450 V N 1.456 121.262 119.914 -0.181 0.000 2.540 450 V HA 0.087 4.215 4.120 0.013 0.000 0.297 450 V C 1.346 177.172 176.094 -0.446 0.000 1.024 450 V CA 0.860 62.964 62.300 -0.327 0.000 1.105 450 V CB 0.827 32.329 31.823 -0.536 0.000 0.938 450 V HN 0.515 nan 8.190 nan 0.000 0.482 451 G N 4.616 113.204 108.800 -0.355 0.000 2.798 451 G HA2 0.189 4.156 3.960 0.013 0.000 0.200 451 G HA3 0.189 4.156 3.960 0.013 0.000 0.200 451 G C 0.548 175.283 174.900 -0.275 0.000 1.092 451 G CA -0.369 44.455 45.100 -0.460 0.000 0.800 451 G HN 0.581 nan 8.290 nan 0.000 0.566 452 I N 2.723 123.241 120.570 -0.088 0.000 2.872 452 I HA -0.018 4.160 4.170 0.013 0.000 0.287 452 I C 0.078 176.228 176.117 0.056 0.000 1.197 452 I CA 0.113 61.445 61.300 0.054 0.000 1.390 452 I CB 1.109 39.199 38.000 0.150 0.000 1.400 452 I HN -0.166 nan 8.210 nan 0.000 0.544 453 V N 8.435 128.317 119.914 -0.053 0.000 2.306 453 V HA 0.075 4.203 4.120 0.013 0.000 0.286 453 V C 0.706 176.914 176.094 0.190 0.000 1.404 453 V CA -0.286 62.004 62.300 -0.017 0.000 1.467 453 V CB 0.102 31.683 31.823 -0.402 0.000 1.459 453 V HN 0.589 nan 8.190 nan 0.000 0.518 454 L N 2.722 124.051 121.223 0.177 0.000 2.530 454 L HA 0.153 4.500 4.340 0.013 0.000 0.247 454 L C 0.722 177.637 176.870 0.074 0.000 1.416 454 L CA 0.312 55.194 54.840 0.069 0.000 1.202 454 L CB -0.771 41.296 42.059 0.014 0.000 1.415 454 L HN 0.676 nan 8.230 nan 0.000 0.443 455 Q N 0.000 119.896 119.800 0.160 0.000 2.315 455 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 455 Q CA 0.000 55.910 55.803 0.179 0.000 1.022 455 Q CB 0.000 28.753 28.738 0.025 0.000 1.108 455 Q HN 0.000 nan 8.270 nan 0.000 0.481