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 2wv1_1_B DATA FIRST_RESID 4 DATA SEQUENCE SREQTMENIL KAAKKKFGER GYEGTSIQEI AKEAKVNVAM ASYYFNGKEN DATA SEQUENCE LYYEVFKKYG LANELPNFLE KNQFNPINAL REYLTVFTTH IKENPEIGTL DATA SEQUENCE AYEEIIKESA RLEKIKPYFI GSFEQLKEIL QEGEKQGVFH FFSINHTIHW DATA SEQUENCE ITSIVLFPKF KKFIDGLVPX XXXXXXXXXX XGDLVSRIIS ALTDK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.622 174.600 0.036 0.000 1.055 4 S CA 0.000 58.217 58.200 0.028 0.000 1.107 4 S CB 0.000 63.221 63.200 0.035 0.000 0.593 5 R N 1.660 122.185 120.500 0.042 0.000 2.083 5 R HA -0.053 4.235 4.340 -0.086 0.000 0.237 5 R C 1.633 177.873 176.300 -0.100 0.000 1.137 5 R CA 2.349 58.468 56.100 0.032 0.000 0.951 5 R CB -0.259 30.081 30.300 0.067 0.000 0.851 5 R HN 0.332 nan 8.270 nan 0.000 0.434 6 E N 0.470 120.633 120.200 -0.063 0.000 2.072 6 E HA -0.240 4.058 4.350 -0.086 0.000 0.191 6 E C 1.950 178.515 176.600 -0.057 0.000 0.985 6 E CA 1.208 57.563 56.400 -0.075 0.000 0.801 6 E CB -0.381 29.297 29.700 -0.037 0.000 0.750 6 E HN 0.425 nan 8.360 nan 0.000 0.452 7 Q N 0.931 120.716 119.800 -0.025 0.000 2.061 7 Q HA -0.124 4.165 4.340 -0.086 0.000 0.204 7 Q C 2.031 178.033 176.000 0.004 0.000 0.984 7 Q CA 2.414 58.216 55.803 -0.001 0.000 0.846 7 Q CB -0.428 28.317 28.738 0.012 0.000 0.902 7 Q HN 0.212 nan 8.270 nan 0.000 0.421 8 T N 0.254 114.805 114.554 -0.007 0.000 2.777 8 T HA -0.082 4.217 4.350 -0.086 0.000 0.266 8 T C 1.758 176.445 174.700 -0.022 0.000 1.040 8 T CA 1.516 63.633 62.100 0.028 0.000 1.141 8 T CB -0.192 68.748 68.868 0.120 0.000 0.868 8 T HN 0.290 nan 8.240 nan 0.000 0.444 9 M N 0.880 120.348 119.600 -0.220 0.000 2.108 9 M HA -0.138 4.291 4.480 -0.086 0.000 0.261 9 M C 2.490 178.854 176.300 0.107 0.000 1.066 9 M CA 1.688 56.905 55.300 -0.139 0.000 1.107 9 M CB -0.388 32.022 32.600 -0.318 0.000 1.356 9 M HN 0.310 nan 8.290 nan 0.000 0.406 10 E N 0.709 120.931 120.200 0.036 0.000 2.051 10 E HA -0.224 4.075 4.350 -0.086 0.000 0.192 10 E C 1.693 178.347 176.600 0.090 0.000 0.991 10 E CA 1.526 57.962 56.400 0.060 0.000 0.799 10 E CB 0.043 29.763 29.700 0.034 0.000 0.748 10 E HN 0.377 nan 8.360 nan 0.000 0.449 11 N N 0.527 119.272 118.700 0.074 0.000 2.061 11 N HA -0.189 4.500 4.740 -0.086 0.000 0.193 11 N C 1.884 177.447 175.510 0.088 0.000 1.030 11 N CA 1.491 54.586 53.050 0.074 0.000 0.856 11 N CB -0.270 38.257 38.487 0.066 0.000 1.023 11 N HN 0.309 nan 8.380 nan 0.000 0.424 12 I N 0.362 121.014 120.570 0.135 0.000 2.252 12 I HA -0.194 3.924 4.170 -0.086 0.000 0.245 12 I C 1.958 178.111 176.117 0.060 0.000 1.102 12 I CA 0.668 62.059 61.300 0.153 0.000 1.385 12 I CB -0.111 38.103 38.000 0.355 0.000 1.064 12 I HN 0.065 nan 8.210 nan 0.000 0.414 13 L N 0.361 121.612 121.223 0.048 0.000 2.093 13 L HA -0.201 4.088 4.340 -0.086 0.000 0.208 13 L C 2.587 179.561 176.870 0.174 0.000 1.085 13 L CA 1.286 56.143 54.840 0.029 0.000 0.755 13 L CB -0.497 41.566 42.059 0.007 0.000 0.904 13 L HN 0.169 nan 8.230 nan 0.000 0.435 14 K N 0.269 120.766 120.400 0.162 0.000 2.026 14 K HA -0.209 4.060 4.320 -0.086 0.000 0.208 14 K C 2.178 178.755 176.600 -0.039 0.000 1.048 14 K CA 1.448 57.760 56.287 0.040 0.000 0.929 14 K CB -0.133 32.396 32.500 0.050 0.000 0.713 14 K HN 0.271 nan 8.250 nan 0.000 0.439 15 A N 1.099 123.912 122.820 -0.012 0.000 1.883 15 A HA -0.171 4.097 4.320 -0.086 0.000 0.217 15 A C 2.329 179.868 177.584 -0.076 0.000 1.186 15 A CA 2.113 54.125 52.037 -0.042 0.000 0.624 15 A CB -0.924 18.063 19.000 -0.023 0.000 0.822 15 A HN 0.493 nan 8.150 nan 0.000 0.444 16 A N -0.214 122.571 122.820 -0.057 0.000 1.883 16 A HA -0.228 4.040 4.320 -0.086 0.000 0.217 16 A C 2.157 179.778 177.584 0.062 0.000 1.186 16 A CA 2.226 54.218 52.037 -0.075 0.000 0.624 16 A CB -0.534 18.497 19.000 0.052 0.000 0.822 16 A HN 0.594 nan 8.150 nan 0.000 0.444 17 K N -0.215 120.212 120.400 0.044 0.000 2.063 17 K HA -0.220 4.049 4.320 -0.086 0.000 0.208 17 K C 2.168 178.742 176.600 -0.043 0.000 1.048 17 K CA 1.931 58.201 56.287 -0.028 0.000 0.928 17 K CB -0.196 32.110 32.500 -0.324 0.000 0.713 17 K HN 0.433 nan 8.250 nan 0.000 0.442 18 K N 0.486 120.834 120.400 -0.087 0.000 2.002 18 K HA -0.142 4.126 4.320 -0.086 0.000 0.209 18 K C 2.017 178.591 176.600 -0.044 0.000 1.048 18 K CA 1.584 57.825 56.287 -0.077 0.000 0.930 18 K CB 0.095 32.546 32.500 -0.082 0.000 0.714 18 K HN -0.022 nan 8.250 nan 0.000 0.438 19 K N 0.078 120.430 120.400 -0.080 0.000 2.025 19 K HA -0.113 4.156 4.320 -0.086 0.000 0.207 19 K C 2.161 178.740 176.600 -0.034 0.000 1.049 19 K CA 1.324 57.546 56.287 -0.109 0.000 0.933 19 K CB -0.570 31.799 32.500 -0.217 0.000 0.714 19 K HN 0.132 nan 8.250 nan 0.000 0.438 20 F N 1.356 121.328 119.950 0.036 0.000 2.126 20 F HA -0.118 4.357 4.527 -0.087 0.000 0.299 20 F C 2.525 178.382 175.800 0.095 0.000 1.096 20 F CA 1.559 59.624 58.000 0.108 0.000 1.255 20 F CB -1.271 37.868 39.000 0.232 0.000 0.997 20 F HN 0.181 nan 8.300 nan 0.000 0.479 21 G N -0.956 107.979 108.800 0.225 0.000 2.432 21 G HA2 -0.215 3.693 3.960 -0.086 0.000 0.219 21 G HA3 -0.215 3.693 3.960 -0.086 0.000 0.219 21 G C 1.594 176.546 174.900 0.087 0.000 1.135 21 G CA 0.788 45.960 45.100 0.119 0.000 0.767 21 G HN 0.368 nan 8.290 nan 0.000 0.550 22 E N -0.806 119.433 120.200 0.065 0.000 2.122 22 E HA 0.096 4.394 4.350 -0.086 0.000 0.190 22 E C 2.347 178.978 176.600 0.053 0.000 0.977 22 E CA 0.329 56.752 56.400 0.038 0.000 0.820 22 E CB 0.144 29.848 29.700 0.006 0.000 0.770 22 E HN 0.082 nan 8.360 nan 0.000 0.462 23 R N -0.673 119.874 120.500 0.078 0.000 2.487 23 R HA 0.204 4.492 4.340 -0.086 0.000 0.272 23 R C 0.222 176.590 176.300 0.113 0.000 0.928 23 R CA 0.671 56.812 56.100 0.068 0.000 1.077 23 R CB 1.417 31.734 30.300 0.028 0.000 1.265 23 R HN 0.213 nan 8.270 nan 0.000 0.537 24 G N 0.576 109.491 108.800 0.191 0.000 2.796 24 G HA2 -0.377 3.531 3.960 -0.086 0.000 0.571 24 G HA3 -0.377 3.531 3.960 -0.086 0.000 0.571 24 G C 0.229 175.322 174.900 0.321 0.000 1.370 24 G CA 0.069 45.315 45.100 0.243 0.000 0.856 24 G HN 0.203 nan 8.290 nan 0.000 0.538 25 Y N 0.877 121.236 120.300 0.099 0.000 2.070 25 Y HA -0.136 4.362 4.550 -0.086 0.000 0.280 25 Y C 2.954 178.896 175.900 0.071 0.000 1.148 25 Y CA 2.881 60.945 58.100 -0.061 0.000 1.125 25 Y CB -0.073 38.036 38.460 -0.585 0.000 0.975 25 Y HN 0.618 nan 8.280 nan 0.000 0.492 26 E N -0.485 119.742 120.200 0.044 0.000 2.077 26 E HA -0.147 4.151 4.350 -0.086 0.000 0.193 26 E C 2.297 178.860 176.600 -0.063 0.000 0.989 26 E CA 1.218 57.596 56.400 -0.036 0.000 0.800 26 E CB -0.893 28.844 29.700 0.062 0.000 0.746 26 E HN 0.604 nan 8.360 nan 0.000 0.452 27 G N 0.967 109.764 108.800 -0.005 0.000 2.848 27 G HA2 -0.065 3.844 3.960 -0.086 0.000 0.208 27 G HA3 -0.065 3.844 3.960 -0.086 0.000 0.208 27 G C 0.409 175.286 174.900 -0.039 0.000 1.152 27 G CA 0.266 45.359 45.100 -0.011 0.000 0.789 27 G HN 0.070 nan 8.290 nan 0.000 0.531 28 T N 0.472 114.986 114.554 -0.066 0.000 2.823 28 T HA 0.534 4.833 4.350 -0.086 0.000 0.279 28 T C 0.022 174.603 174.700 -0.199 0.000 0.998 28 T CA -0.407 61.606 62.100 -0.145 0.000 0.994 28 T CB 1.783 70.522 68.868 -0.214 0.000 0.960 28 T HN 0.220 nan 8.240 nan 0.000 0.448 29 S N 2.052 117.638 115.700 -0.190 0.000 2.578 29 S HA 0.483 4.902 4.470 -0.086 0.000 0.301 29 S C 1.143 175.642 174.600 -0.167 0.000 1.091 29 S CA -0.818 57.289 58.200 -0.154 0.000 1.032 29 S CB 1.054 64.195 63.200 -0.098 0.000 1.064 29 S HN 0.481 nan 8.310 nan 0.000 0.508 30 I N 1.709 122.214 120.570 -0.109 0.000 2.335 30 I HA -0.160 3.958 4.170 -0.086 0.000 0.251 30 I C 2.258 178.345 176.117 -0.051 0.000 1.129 30 I CA 1.826 63.087 61.300 -0.065 0.000 1.402 30 I CB -0.572 37.426 38.000 -0.003 0.000 1.069 30 I HN 0.803 nan 8.210 nan 0.000 0.424 31 Q N 0.306 120.077 119.800 -0.049 0.000 2.046 31 Q HA -0.204 4.085 4.340 -0.086 0.000 0.200 31 Q C 2.208 178.177 176.000 -0.052 0.000 0.975 31 Q CA 2.017 57.797 55.803 -0.038 0.000 0.836 31 Q CB -0.349 28.370 28.738 -0.033 0.000 0.896 31 Q HN 0.542 nan 8.270 nan 0.000 0.428 32 E N 0.024 120.177 120.200 -0.078 0.000 2.070 32 E HA -0.213 4.085 4.350 -0.086 0.000 0.197 32 E C 1.908 178.449 176.600 -0.099 0.000 1.004 32 E CA 1.249 57.596 56.400 -0.089 0.000 0.805 32 E CB -0.200 29.431 29.700 -0.114 0.000 0.744 32 E HN 0.331 nan 8.360 nan 0.000 0.451 33 I N 0.696 121.185 120.570 -0.136 0.000 2.142 33 I HA -0.280 3.838 4.170 -0.086 0.000 0.240 33 I C 2.526 178.613 176.117 -0.051 0.000 1.078 33 I CA 0.991 62.211 61.300 -0.133 0.000 1.343 33 I CB -0.311 37.571 38.000 -0.197 0.000 1.046 33 I HN 0.108 nan 8.210 nan 0.000 0.405 34 A N 0.532 123.338 122.820 -0.022 0.000 1.908 34 A HA -0.292 3.976 4.320 -0.086 0.000 0.218 34 A C 2.379 179.968 177.584 0.008 0.000 1.181 34 A CA 2.074 54.122 52.037 0.018 0.000 0.627 34 A CB -0.600 18.416 19.000 0.027 0.000 0.818 34 A HN 0.348 nan 8.150 nan 0.000 0.445 35 K N -0.648 119.745 120.400 -0.012 0.000 2.026 35 K HA -0.234 4.035 4.320 -0.086 0.000 0.208 35 K C 2.105 178.697 176.600 -0.013 0.000 1.048 35 K CA 1.765 58.044 56.287 -0.013 0.000 0.929 35 K CB -0.143 32.344 32.500 -0.022 0.000 0.713 35 K HN 0.404 nan 8.250 nan 0.000 0.439 36 E N 0.620 120.804 120.200 -0.026 0.000 2.085 36 E HA -0.148 4.151 4.350 -0.086 0.000 0.194 36 E C 1.344 177.939 176.600 -0.009 0.000 0.994 36 E CA 1.759 58.143 56.400 -0.026 0.000 0.801 36 E CB -0.245 29.426 29.700 -0.048 0.000 0.743 36 E HN 0.373 nan 8.360 nan 0.000 0.453 37 A N 0.214 123.037 122.820 0.004 0.000 2.238 37 A HA 0.044 4.313 4.320 -0.086 0.000 0.208 37 A C 0.257 177.862 177.584 0.036 0.000 1.177 37 A CA 0.641 52.695 52.037 0.029 0.000 0.804 37 A CB -0.472 18.563 19.000 0.057 0.000 0.823 37 A HN 0.306 nan 8.150 nan 0.000 0.482 38 K N -1.224 119.190 120.400 0.023 0.000 3.077 38 K HA -0.153 4.116 4.320 -0.086 0.000 0.264 38 K C -0.154 176.467 176.600 0.035 0.000 1.008 38 K CA 0.688 56.988 56.287 0.023 0.000 0.740 38 K CB -2.658 29.853 32.500 0.019 0.000 1.273 38 K HN 0.880 nan 8.250 nan 0.000 0.477 39 V N -1.994 117.947 119.914 0.044 0.000 3.074 39 V HA 0.594 4.663 4.120 -0.086 0.000 0.314 39 V C 0.024 176.141 176.094 0.038 0.000 1.117 39 V CA -1.213 61.119 62.300 0.054 0.000 1.014 39 V CB 2.017 33.899 31.823 0.098 0.000 1.057 39 V HN 0.316 nan 8.190 nan 0.000 0.438 40 N N 1.158 119.874 118.700 0.027 0.000 2.445 40 N HA 0.265 4.954 4.740 -0.086 0.000 0.264 40 N C 0.784 176.311 175.510 0.029 0.000 1.227 40 N CA 0.027 53.087 53.050 0.017 0.000 0.963 40 N CB 1.191 39.678 38.487 0.000 0.000 1.188 40 N HN 0.417 nan 8.380 nan 0.000 0.491 41 V N 0.384 120.312 119.914 0.024 0.000 2.324 41 V HA -0.278 3.790 4.120 -0.086 0.000 0.250 41 V C 2.417 178.538 176.094 0.044 0.000 1.060 41 V CA 2.595 64.916 62.300 0.035 0.000 1.042 41 V CB -1.500 30.336 31.823 0.022 0.000 0.650 41 V HN 0.886 nan 8.190 nan 0.000 0.450 42 A N -0.741 122.091 122.820 0.020 0.000 1.940 42 A HA -0.304 3.964 4.320 -0.086 0.000 0.219 42 A C 2.146 179.735 177.584 0.008 0.000 1.176 42 A CA 2.499 54.543 52.037 0.011 0.000 0.631 42 A CB -0.538 18.451 19.000 -0.018 0.000 0.814 42 A HN 0.517 nan 8.150 nan 0.000 0.446 43 M N -0.026 119.570 119.600 -0.006 0.000 2.175 43 M HA 0.034 4.463 4.480 -0.086 0.000 0.264 43 M C 2.092 178.448 176.300 0.093 0.000 1.063 43 M CA 1.731 57.015 55.300 -0.026 0.000 1.119 43 M CB -0.461 32.143 32.600 0.007 0.000 1.377 43 M HN 0.348 nan 8.290 nan 0.000 0.415 44 A N -1.352 121.563 122.820 0.158 0.000 1.929 44 A HA -0.071 4.198 4.320 -0.086 0.000 0.216 44 A C 2.225 179.959 177.584 0.251 0.000 1.176 44 A CA 1.921 54.120 52.037 0.271 0.000 0.628 44 A CB -0.976 18.160 19.000 0.226 0.000 0.816 44 A HN 0.546 nan 8.150 nan 0.000 0.444 45 S N -1.611 114.182 115.700 0.155 0.000 2.383 45 S HA -0.150 4.268 4.470 -0.086 0.000 0.227 45 S C 1.798 176.450 174.600 0.086 0.000 1.026 45 S CA 1.394 59.670 58.200 0.126 0.000 0.981 45 S CB -0.535 62.717 63.200 0.087 0.000 0.818 45 S HN 0.714 nan 8.310 nan 0.000 0.472 46 Y N 0.948 121.185 120.300 -0.105 0.000 2.145 46 Y HA -0.220 4.278 4.550 -0.086 0.000 0.286 46 Y C 1.912 177.658 175.900 -0.257 0.000 1.145 46 Y CA 1.528 59.496 58.100 -0.221 0.000 1.148 46 Y CB -0.407 37.831 38.460 -0.371 0.000 0.981 46 Y HN 0.211 nan 8.280 nan 0.000 0.507 47 Y N -1.820 118.362 120.300 -0.197 0.000 2.337 47 Y HA -0.030 4.469 4.550 -0.086 0.000 0.293 47 Y C 1.382 176.786 175.900 -0.827 0.000 1.123 47 Y CA 1.353 59.062 58.100 -0.653 0.000 1.201 47 Y CB -0.414 37.520 38.460 -0.877 0.000 1.011 47 Y HN 0.163 nan 8.280 nan 0.000 0.545 48 F N -2.113 117.937 119.950 0.166 0.000 2.798 48 F HA 0.203 4.679 4.527 -0.085 0.000 0.328 48 F C 0.469 176.321 175.800 0.087 0.000 1.098 48 F CA -0.444 57.631 58.000 0.124 0.000 1.172 48 F CB 0.034 39.124 39.000 0.150 0.000 1.072 48 F HN -0.242 nan 8.300 nan 0.000 0.555 49 N N 1.678 120.484 118.700 0.177 0.000 2.688 49 N HA -0.048 4.641 4.740 -0.086 0.000 0.258 49 N C -0.066 175.525 175.510 0.136 0.000 1.016 49 N CA 1.082 54.202 53.050 0.116 0.000 0.747 49 N CB -0.859 37.671 38.487 0.073 0.000 0.895 49 N HN 0.762 nan 8.380 nan 0.000 0.543 50 G N -0.451 108.440 108.800 0.153 0.000 2.662 50 G HA2 -0.221 3.687 3.960 -0.086 0.000 0.686 50 G HA3 -0.221 3.687 3.960 -0.086 0.000 0.686 50 G C 0.252 175.241 174.900 0.150 0.000 1.271 50 G CA 0.057 45.232 45.100 0.126 0.000 0.816 50 G HN 0.398 nan 8.290 nan 0.000 0.608 51 K N -0.030 120.451 120.400 0.135 0.000 2.026 51 K HA -0.120 4.148 4.320 -0.086 0.000 0.208 51 K C 2.308 179.062 176.600 0.258 0.000 1.048 51 K CA 2.142 58.544 56.287 0.192 0.000 0.929 51 K CB -0.179 32.377 32.500 0.094 0.000 0.713 51 K HN 0.609 nan 8.250 nan 0.000 0.439 52 E N 0.366 120.657 120.200 0.152 0.000 2.085 52 E HA -0.254 4.045 4.350 -0.086 0.000 0.194 52 E C 1.744 178.105 176.600 -0.399 0.000 0.994 52 E CA 1.804 58.149 56.400 -0.092 0.000 0.801 52 E CB -0.117 29.504 29.700 -0.132 0.000 0.743 52 E HN 0.302 nan 8.360 nan 0.000 0.453 53 N N -0.566 118.057 118.700 -0.128 0.000 2.300 53 N HA -0.121 4.567 4.740 -0.086 0.000 0.179 53 N C 1.672 177.230 175.510 0.080 0.000 1.016 53 N CA 0.657 53.690 53.050 -0.028 0.000 0.876 53 N CB -0.132 38.433 38.487 0.129 0.000 0.979 53 N HN 0.208 nan 8.380 nan 0.000 0.432 54 L N -0.014 121.292 121.223 0.138 0.000 2.046 54 L HA -0.096 4.192 4.340 -0.086 0.000 0.208 54 L C 1.866 178.839 176.870 0.172 0.000 1.077 54 L CA 1.647 56.548 54.840 0.102 0.000 0.747 54 L CB -1.266 40.902 42.059 0.181 0.000 0.896 54 L HN 0.318 nan 8.230 nan 0.000 0.432 55 Y N -1.402 118.929 120.300 0.051 0.000 2.128 55 Y HA -0.374 4.124 4.550 -0.086 0.000 0.284 55 Y C 2.307 178.282 175.900 0.125 0.000 1.154 55 Y CA 2.072 60.108 58.100 -0.107 0.000 1.149 55 Y CB -0.204 38.073 38.460 -0.304 0.000 0.976 55 Y HN 0.259 nan 8.280 nan 0.000 0.505 56 Y N 0.522 120.883 120.300 0.101 0.000 2.181 56 Y HA -0.204 4.294 4.550 -0.086 0.000 0.288 56 Y C 2.421 178.265 175.900 -0.093 0.000 1.146 56 Y CA 1.117 59.210 58.100 -0.011 0.000 1.164 56 Y CB -1.042 37.438 38.460 0.032 0.000 0.982 56 Y HN 0.184 nan 8.280 nan 0.000 0.515 57 E N -0.098 120.157 120.200 0.091 0.000 2.153 57 E HA -0.133 4.166 4.350 -0.086 0.000 0.194 57 E C 2.491 179.020 176.600 -0.118 0.000 0.988 57 E CA 0.931 57.304 56.400 -0.045 0.000 0.811 57 E CB -0.575 29.078 29.700 -0.078 0.000 0.746 57 E HN 0.294 nan 8.360 nan 0.000 0.466 58 V N 0.578 120.455 119.914 -0.061 0.000 2.332 58 V HA -0.241 3.827 4.120 -0.086 0.000 0.248 58 V C 2.070 178.095 176.094 -0.115 0.000 1.055 58 V CA 1.664 63.948 62.300 -0.027 0.000 1.038 58 V CB -0.567 31.255 31.823 -0.002 0.000 0.651 58 V HN 0.147 nan 8.190 nan 0.000 0.450 59 F N 0.122 119.942 119.950 -0.217 0.000 2.206 59 F HA -0.097 4.378 4.527 -0.086 0.000 0.298 59 F C 2.415 177.946 175.800 -0.447 0.000 1.090 59 F CA 1.814 59.676 58.000 -0.230 0.000 1.323 59 F CB -0.262 38.618 39.000 -0.199 0.000 1.028 59 F HN -0.001 nan 8.300 nan 0.000 0.492 60 K N 0.688 120.757 120.400 -0.551 0.000 2.097 60 K HA -0.244 4.025 4.320 -0.086 0.000 0.206 60 K C 2.135 178.577 176.600 -0.264 0.000 1.049 60 K CA 1.653 57.535 56.287 -0.676 0.000 0.933 60 K CB -0.031 32.190 32.500 -0.465 0.000 0.717 60 K HN 0.142 nan 8.250 nan 0.000 0.442 61 K N -0.951 119.283 120.400 -0.277 0.000 2.098 61 K HA -0.082 4.186 4.320 -0.086 0.000 0.203 61 K C 0.927 177.285 176.600 -0.405 0.000 1.051 61 K CA 1.133 57.180 56.287 -0.400 0.000 0.957 61 K CB 0.098 32.219 32.500 -0.632 0.000 0.738 61 K HN 0.097 nan 8.250 nan 0.000 0.447 62 Y N 0.360 120.626 120.300 -0.057 0.000 2.507 62 Y HA 0.385 4.884 4.550 -0.085 0.000 0.254 62 Y C 0.998 176.978 175.900 0.134 0.000 1.171 62 Y CA -0.411 57.685 58.100 -0.008 0.000 1.238 62 Y CB 0.510 38.896 38.460 -0.124 0.000 1.148 62 Y HN 0.106 nan 8.280 nan 0.000 0.525 63 G N 0.130 109.056 108.800 0.209 0.000 2.621 63 G HA2 0.294 4.202 3.960 -0.086 0.000 0.271 63 G HA3 0.294 4.202 3.960 -0.086 0.000 0.271 63 G C -0.694 174.279 174.900 0.121 0.000 1.236 63 G CA -0.610 44.656 45.100 0.276 0.000 0.958 63 G HN 0.055 nan 8.290 nan 0.000 0.512 64 L N 0.914 122.114 121.223 -0.038 0.000 2.559 64 L HA 0.402 4.691 4.340 -0.086 0.000 0.274 64 L C 1.200 177.922 176.870 -0.246 0.000 1.205 64 L CA -0.229 54.355 54.840 -0.427 0.000 0.907 64 L CB -0.080 41.663 42.059 -0.526 0.000 1.153 64 L HN 0.678 nan 8.230 nan 0.000 0.490 65 A N 4.580 127.225 122.820 -0.292 0.000 2.561 65 A HA 0.009 4.278 4.320 -0.086 0.000 0.251 65 A C 1.218 178.735 177.584 -0.112 0.000 1.062 65 A CA 0.097 52.059 52.037 -0.126 0.000 0.761 65 A CB -0.309 18.636 19.000 -0.093 0.000 0.986 65 A HN 0.886 nan 8.150 nan 0.000 0.510 66 N N 1.396 120.059 118.700 -0.062 0.000 2.396 66 N HA -0.079 4.610 4.740 -0.086 0.000 0.180 66 N C 0.039 175.503 175.510 -0.075 0.000 1.028 66 N CA 0.916 53.920 53.050 -0.077 0.000 0.893 66 N CB 0.155 38.606 38.487 -0.059 0.000 0.967 66 N HN 0.816 nan 8.380 nan 0.000 0.440 67 E N 0.822 120.984 120.200 -0.063 0.000 2.201 67 E HA 0.152 4.451 4.350 -0.086 0.000 0.272 67 E C -0.845 175.706 176.600 -0.082 0.000 1.228 67 E CA -0.328 56.033 56.400 -0.066 0.000 1.305 67 E CB 0.405 30.075 29.700 -0.050 0.000 1.381 67 E HN 0.028 nan 8.360 nan 0.000 0.475 68 L N 3.366 124.532 121.223 -0.096 0.000 2.305 68 L HA 0.282 4.570 4.340 -0.086 0.000 0.281 68 L C -1.631 175.088 176.870 -0.252 0.000 1.085 68 L CA -1.906 52.850 54.840 -0.141 0.000 0.813 68 L CB 0.131 42.168 42.059 -0.038 0.000 1.157 68 L HN 0.255 nan 8.230 nan 0.000 0.436 69 P HA 0.001 nan 4.420 nan 0.000 0.270 69 P C -0.796 176.180 177.300 -0.540 0.000 1.227 69 P CA -0.369 62.477 63.100 -0.423 0.000 0.788 69 P CB 0.386 31.813 31.700 -0.456 0.000 0.926 70 N N 0.065 118.572 118.700 -0.321 0.000 2.405 70 N HA 0.076 4.764 4.740 -0.086 0.000 0.260 70 N C 0.585 175.953 175.510 -0.238 0.000 1.152 70 N CA -0.153 52.758 53.050 -0.231 0.000 0.948 70 N CB -0.292 38.131 38.487 -0.108 0.000 1.111 70 N HN 0.173 nan 8.380 nan 0.000 0.485 71 F N 2.321 122.256 119.950 -0.025 0.000 2.186 71 F HA -0.072 4.405 4.527 -0.084 0.000 0.299 71 F C 1.825 177.573 175.800 -0.086 0.000 1.090 71 F CA 0.618 58.609 58.000 -0.015 0.000 1.307 71 F CB -0.165 38.868 39.000 0.056 0.000 1.019 71 F HN 0.531 nan 8.300 nan 0.000 0.489 72 L N -0.193 121.006 121.223 -0.042 0.000 1.989 72 L HA -0.241 4.048 4.340 -0.086 0.000 0.211 72 L C 2.435 179.119 176.870 -0.311 0.000 1.071 72 L CA 1.696 56.334 54.840 -0.337 0.000 0.749 72 L CB -0.490 41.139 42.059 -0.716 0.000 0.890 72 L HN 0.185 nan 8.230 nan 0.000 0.431 73 E N -0.232 119.869 120.200 -0.164 0.000 2.051 73 E HA -0.295 4.003 4.350 -0.086 0.000 0.192 73 E C 2.122 178.756 176.600 0.057 0.000 0.991 73 E CA 1.195 57.635 56.400 0.066 0.000 0.799 73 E CB -0.050 29.705 29.700 0.092 0.000 0.748 73 E HN 0.291 nan 8.360 nan 0.000 0.449 74 K N 0.740 121.145 120.400 0.009 0.000 2.173 74 K HA -0.145 4.124 4.320 -0.086 0.000 0.207 74 K C 1.045 177.686 176.600 0.069 0.000 1.046 74 K CA 1.171 57.474 56.287 0.026 0.000 0.929 74 K CB 0.079 32.577 32.500 -0.004 0.000 0.720 74 K HN 0.015 nan 8.250 nan 0.000 0.453 75 N N 1.003 119.749 118.700 0.078 0.000 2.320 75 N HA -0.006 4.683 4.740 -0.086 0.000 0.237 75 N C -0.757 174.805 175.510 0.087 0.000 1.129 75 N CA 0.099 53.199 53.050 0.083 0.000 0.854 75 N CB 1.059 39.600 38.487 0.091 0.000 1.083 75 N HN 0.112 nan 8.380 nan 0.000 0.504 76 Q N -0.675 119.196 119.800 0.117 0.000 2.457 76 Q HA -0.197 4.091 4.340 -0.086 0.000 0.283 76 Q C -0.376 175.785 176.000 0.268 0.000 1.234 76 Q CA 0.266 56.172 55.803 0.172 0.000 0.877 76 Q CB -2.387 26.416 28.738 0.110 0.000 1.250 76 Q HN 0.502 nan 8.270 nan 0.000 0.481 77 F N -2.656 117.309 119.950 0.024 0.000 3.048 77 F HA -0.323 4.153 4.527 -0.085 0.000 0.287 77 F C 0.654 176.453 175.800 -0.000 0.000 0.796 77 F CA 0.813 58.822 58.000 0.014 0.000 1.111 77 F CB -0.713 38.288 39.000 0.002 0.000 1.320 77 F HN 0.407 nan 8.300 nan 0.000 0.430 78 N N 1.372 120.127 118.700 0.091 0.000 2.402 78 N HA 0.160 4.849 4.740 -0.086 0.000 0.252 78 N C -1.658 173.845 175.510 -0.011 0.000 1.118 78 N CA -1.819 51.251 53.050 0.034 0.000 0.945 78 N CB 1.118 39.629 38.487 0.040 0.000 1.147 78 N HN -0.070 nan 8.380 nan 0.000 0.495 79 P HA 0.012 nan 4.420 nan 0.000 0.219 79 P C 1.466 178.790 177.300 0.040 0.000 1.150 79 P CA 0.785 63.836 63.100 -0.082 0.000 0.814 79 P CB 0.484 32.012 31.700 -0.287 0.000 0.787 80 I N -0.557 119.999 120.570 -0.024 0.000 2.179 80 I HA -0.254 3.865 4.170 -0.086 0.000 0.242 80 I C 1.884 178.083 176.117 0.135 0.000 1.088 80 I CA 1.419 62.808 61.300 0.149 0.000 1.357 80 I CB -0.618 37.435 38.000 0.088 0.000 1.051 80 I HN -0.078 nan 8.210 nan 0.000 0.409 81 N N 1.090 119.837 118.700 0.079 0.000 2.120 81 N HA -0.128 4.561 4.740 -0.086 0.000 0.188 81 N C 1.848 177.408 175.510 0.084 0.000 1.024 81 N CA 1.581 54.677 53.050 0.076 0.000 0.852 81 N CB -0.457 38.069 38.487 0.065 0.000 1.003 81 N HN 0.355 nan 8.380 nan 0.000 0.424 82 A N 0.590 123.460 122.820 0.083 0.000 1.898 82 A HA -0.056 4.212 4.320 -0.086 0.000 0.216 82 A C 2.209 179.832 177.584 0.065 0.000 1.181 82 A CA 0.966 53.060 52.037 0.096 0.000 0.620 82 A CB -0.726 18.304 19.000 0.050 0.000 0.819 82 A HN 0.239 nan 8.150 nan 0.000 0.442 83 L N -0.162 121.123 121.223 0.103 0.000 2.056 83 L HA -0.084 4.204 4.340 -0.086 0.000 0.207 83 L C 2.460 179.365 176.870 0.059 0.000 1.078 83 L CA 2.381 57.272 54.840 0.084 0.000 0.749 83 L CB -0.566 41.573 42.059 0.133 0.000 0.901 83 L HN 0.465 nan 8.230 nan 0.000 0.433 84 R N 0.115 120.655 120.500 0.066 0.000 2.083 84 R HA -0.235 4.053 4.340 -0.086 0.000 0.237 84 R C 2.254 178.538 176.300 -0.028 0.000 1.137 84 R CA 2.290 58.410 56.100 0.033 0.000 0.951 84 R CB -0.726 29.607 30.300 0.056 0.000 0.851 84 R HN 0.597 nan 8.270 nan 0.000 0.434 85 E N -1.165 119.003 120.200 -0.054 0.000 2.047 85 E HA -0.242 4.057 4.350 -0.086 0.000 0.191 85 E C 1.848 178.167 176.600 -0.469 0.000 0.987 85 E CA 1.255 57.568 56.400 -0.146 0.000 0.799 85 E CB -0.359 29.338 29.700 -0.004 0.000 0.752 85 E HN 0.525 nan 8.360 nan 0.000 0.449 86 Y N 1.217 121.005 120.300 -0.852 0.000 2.114 86 Y HA -0.253 4.245 4.550 -0.086 0.000 0.282 86 Y C 1.954 177.638 175.900 -0.360 0.000 1.165 86 Y CA 1.908 59.410 58.100 -0.997 0.000 1.148 86 Y CB -0.224 37.864 38.460 -0.621 0.000 0.972 86 Y HN 0.032 nan 8.280 nan 0.000 0.504 87 L N -0.966 120.165 121.223 -0.153 0.000 2.141 87 L HA -0.189 4.100 4.340 -0.086 0.000 0.209 87 L C 2.361 179.153 176.870 -0.130 0.000 1.094 87 L CA 1.568 56.330 54.840 -0.131 0.000 0.763 87 L CB -0.786 41.260 42.059 -0.023 0.000 0.908 87 L HN 0.231 nan 8.230 nan 0.000 0.437 88 T N -0.523 113.962 114.554 -0.114 0.000 2.737 88 T HA -0.145 4.153 4.350 -0.086 0.000 0.265 88 T C 2.043 176.713 174.700 -0.051 0.000 1.038 88 T CA 1.214 63.278 62.100 -0.060 0.000 1.144 88 T CB -0.132 68.714 68.868 -0.036 0.000 0.866 88 T HN 0.022 nan 8.240 nan 0.000 0.434 89 V N 1.082 120.928 119.914 -0.114 0.000 2.255 89 V HA -0.151 3.917 4.120 -0.086 0.000 0.247 89 V C 2.112 178.215 176.094 0.015 0.000 1.051 89 V CA 1.701 63.970 62.300 -0.052 0.000 1.018 89 V CB -0.608 31.175 31.823 -0.067 0.000 0.641 89 V HN 0.383 nan 8.190 nan 0.000 0.445 90 F N 1.561 121.347 119.950 -0.274 0.000 2.128 90 F HA -0.122 4.356 4.527 -0.083 0.000 0.295 90 F C 2.812 178.559 175.800 -0.087 0.000 1.100 90 F CA 1.936 59.799 58.000 -0.228 0.000 1.260 90 F CB -1.121 37.594 39.000 -0.475 0.000 1.009 90 F HN 0.367 nan 8.300 nan 0.000 0.476 91 T N -3.179 111.416 114.554 0.068 0.000 2.788 91 T HA -0.163 4.135 4.350 -0.086 0.000 0.268 91 T C 1.953 176.685 174.700 0.054 0.000 1.044 91 T CA 1.913 64.016 62.100 0.005 0.000 1.139 91 T CB -1.083 67.758 68.868 -0.045 0.000 0.867 91 T HN 0.196 nan 8.240 nan 0.000 0.454 92 T N 0.615 115.210 114.554 0.069 0.000 2.777 92 T HA -0.078 4.221 4.350 -0.086 0.000 0.266 92 T C 1.699 176.449 174.700 0.082 0.000 1.040 92 T CA 1.658 63.794 62.100 0.059 0.000 1.141 92 T CB -0.589 68.311 68.868 0.053 0.000 0.868 92 T HN 0.685 nan 8.240 nan 0.000 0.444 93 H N 0.729 119.837 119.070 0.063 0.000 2.352 93 H HA -0.034 4.471 4.556 -0.086 0.000 0.299 93 H C 1.928 177.301 175.328 0.076 0.000 1.097 93 H CA 1.412 57.507 56.048 0.077 0.000 1.311 93 H CB -0.198 29.625 29.762 0.101 0.000 1.377 93 H HN 0.158 nan 8.280 nan 0.000 0.504 94 I N 0.725 121.407 120.570 0.186 0.000 2.546 94 I HA -0.167 3.952 4.170 -0.086 0.000 0.255 94 I C 2.353 178.462 176.117 -0.013 0.000 1.163 94 I CA 1.107 62.457 61.300 0.083 0.000 1.457 94 I CB -0.925 37.111 38.000 0.059 0.000 1.092 94 I HN 0.334 nan 8.210 nan 0.000 0.434 95 K N 1.237 121.629 120.400 -0.013 0.000 2.057 95 K HA -0.172 4.096 4.320 -0.086 0.000 0.206 95 K C 1.795 178.358 176.600 -0.063 0.000 1.050 95 K CA 1.428 57.696 56.287 -0.032 0.000 0.935 95 K CB 0.122 32.611 32.500 -0.018 0.000 0.715 95 K HN 0.302 nan 8.250 nan 0.000 0.439 96 E N -0.240 119.904 120.200 -0.094 0.000 2.371 96 E HA -0.006 4.293 4.350 -0.086 0.000 0.194 96 E C -0.012 176.476 176.600 -0.186 0.000 1.012 96 E CA 0.381 56.705 56.400 -0.127 0.000 0.860 96 E CB 0.315 29.937 29.700 -0.131 0.000 0.811 96 E HN 0.259 nan 8.360 nan 0.000 0.502 97 N N 0.732 119.300 118.700 -0.219 0.000 2.679 97 N HA 0.086 4.774 4.740 -0.086 0.000 0.302 97 N C -2.264 173.156 175.510 -0.149 0.000 1.941 97 N CA -0.731 52.177 53.050 -0.237 0.000 0.875 97 N CB 1.211 39.512 38.487 -0.310 0.000 1.278 97 N HN 0.055 nan 8.380 nan 0.000 0.490 98 P HA -0.127 nan 4.420 nan 0.000 0.219 98 P C 0.787 178.052 177.300 -0.060 0.000 1.146 98 P CA 1.311 64.372 63.100 -0.065 0.000 0.808 98 P CB 0.532 32.200 31.700 -0.053 0.000 0.779 99 E N -0.450 119.691 120.200 -0.098 0.000 2.204 99 E HA -0.113 4.185 4.350 -0.086 0.000 0.195 99 E C 2.093 178.624 176.600 -0.115 0.000 0.990 99 E CA 0.701 57.050 56.400 -0.084 0.000 0.821 99 E CB -0.725 28.907 29.700 -0.115 0.000 0.750 99 E HN 0.214 nan 8.360 nan 0.000 0.477 100 I N 0.509 120.977 120.570 -0.170 0.000 2.179 100 I HA -0.157 3.961 4.170 -0.086 0.000 0.242 100 I C 2.312 178.409 176.117 -0.034 0.000 1.088 100 I CA 1.660 62.842 61.300 -0.197 0.000 1.357 100 I CB -1.643 36.310 38.000 -0.078 0.000 1.051 100 I HN 0.191 nan 8.210 nan 0.000 0.409 101 G N 0.941 109.730 108.800 -0.019 0.000 2.459 101 G HA2 -0.308 3.600 3.960 -0.086 0.000 0.217 101 G HA3 -0.308 3.600 3.960 -0.086 0.000 0.217 101 G C 1.730 176.676 174.900 0.077 0.000 1.183 101 G CA 1.911 46.982 45.100 -0.048 0.000 0.776 101 G HN 0.477 nan 8.290 nan 0.000 0.552 102 T N -0.608 114.010 114.554 0.107 0.000 2.904 102 T HA 0.112 4.411 4.350 -0.086 0.000 0.267 102 T C 2.445 177.273 174.700 0.212 0.000 1.059 102 T CA 1.026 63.235 62.100 0.182 0.000 1.137 102 T CB -0.193 68.738 68.868 0.105 0.000 0.879 102 T HN 0.179 nan 8.240 nan 0.000 0.467 103 L N 0.752 122.088 121.223 0.189 0.000 2.095 103 L HA 0.202 4.491 4.340 -0.086 0.000 0.204 103 L C 3.367 180.388 176.870 0.251 0.000 1.080 103 L CA 0.959 55.965 54.840 0.277 0.000 0.759 103 L CB -0.811 41.470 42.059 0.371 0.000 0.914 103 L HN 0.360 nan 8.230 nan 0.000 0.439 104 A N -0.296 122.601 122.820 0.130 0.000 1.851 104 A HA -0.319 3.949 4.320 -0.086 0.000 0.216 104 A C 2.206 179.798 177.584 0.013 0.000 1.195 104 A CA 1.826 53.689 52.037 -0.290 0.000 0.622 104 A CB -1.181 17.182 19.000 -1.061 0.000 0.831 104 A HN 0.450 nan 8.150 nan 0.000 0.444 105 Y N 0.447 120.871 120.300 0.207 0.000 2.333 105 Y HA -0.164 4.337 4.550 -0.081 0.000 0.290 105 Y C 2.353 178.346 175.900 0.155 0.000 1.144 105 Y CA 1.874 60.315 58.100 0.568 0.000 1.228 105 Y CB -0.034 40.087 38.460 2.769 0.000 0.985 105 Y HN 0.623 nan 8.280 nan 0.000 0.542 106 E N 0.188 120.564 120.200 0.293 0.000 1.998 106 E HA -0.240 4.059 4.350 -0.086 0.000 0.196 106 E C 1.927 178.579 176.600 0.087 0.000 1.003 106 E CA 1.471 57.965 56.400 0.156 0.000 0.829 106 E CB -0.186 29.608 29.700 0.158 0.000 0.777 106 E HN 0.370 nan 8.360 nan 0.000 0.460 107 E N 0.374 120.629 120.200 0.091 0.000 2.253 107 E HA -0.239 4.060 4.350 -0.086 0.000 0.202 107 E C 2.192 178.812 176.600 0.034 0.000 1.014 107 E CA 1.162 57.594 56.400 0.053 0.000 0.823 107 E CB -0.408 29.324 29.700 0.053 0.000 0.736 107 E HN 0.517 nan 8.360 nan 0.000 0.478 108 I N 0.378 120.968 120.570 0.033 0.000 2.361 108 I HA -0.258 3.861 4.170 -0.086 0.000 0.251 108 I C 2.316 178.409 176.117 -0.039 0.000 1.133 108 I CA 0.868 62.170 61.300 0.003 0.000 1.413 108 I CB -0.167 37.810 38.000 -0.038 0.000 1.073 108 I HN 0.044 nan 8.210 nan 0.000 0.424 109 I N 0.271 120.813 120.570 -0.047 0.000 2.333 109 I HA -0.217 3.902 4.170 -0.086 0.000 0.246 109 I C 2.284 178.391 176.117 -0.016 0.000 1.106 109 I CA 1.273 62.549 61.300 -0.041 0.000 1.411 109 I CB -0.181 37.796 38.000 -0.038 0.000 1.082 109 I HN 0.021 nan 8.210 nan 0.000 0.420 110 K N 0.815 121.213 120.400 -0.003 0.000 2.365 110 K HA -0.057 4.211 4.320 -0.086 0.000 0.199 110 K C 0.013 176.610 176.600 -0.007 0.000 1.045 110 K CA 0.439 56.725 56.287 -0.002 0.000 0.962 110 K CB 0.078 32.579 32.500 0.002 0.000 0.759 110 K HN 0.196 nan 8.250 nan 0.000 0.469 111 E N 0.627 120.823 120.200 -0.005 0.000 2.440 111 E HA -0.188 4.110 4.350 -0.086 0.000 0.246 111 E C -0.662 175.932 176.600 -0.010 0.000 1.165 111 E CA 0.383 56.779 56.400 -0.006 0.000 0.726 111 E CB -1.778 27.917 29.700 -0.008 0.000 1.271 111 E HN 0.371 nan 8.360 nan 0.000 0.397 112 S N -1.018 114.673 115.700 -0.014 0.000 2.645 112 S HA 0.578 4.996 4.470 -0.086 0.000 0.266 112 S C 1.488 176.074 174.600 -0.024 0.000 1.258 112 S CA -0.422 57.762 58.200 -0.026 0.000 0.990 112 S CB 1.756 64.925 63.200 -0.051 0.000 0.967 112 S HN 0.321 nan 8.310 nan 0.000 0.556 113 A N 0.801 123.606 122.820 -0.024 0.000 2.019 113 A HA -0.073 4.195 4.320 -0.086 0.000 0.219 113 A C 2.283 179.863 177.584 -0.007 0.000 1.164 113 A CA 0.960 52.988 52.037 -0.015 0.000 0.644 113 A CB -0.648 18.351 19.000 -0.001 0.000 0.805 113 A HN 0.842 nan 8.150 nan 0.000 0.449 114 R N -1.143 119.358 120.500 0.001 0.000 2.091 114 R HA -0.153 4.136 4.340 -0.086 0.000 0.238 114 R C 2.059 178.357 176.300 -0.003 0.000 1.136 114 R CA 1.421 57.560 56.100 0.065 0.000 0.959 114 R CB -0.700 29.601 30.300 0.001 0.000 0.856 114 R HN 0.493 nan 8.270 nan 0.000 0.437 115 L N 1.891 123.106 121.223 -0.013 0.000 2.021 115 L HA -0.237 4.052 4.340 -0.086 0.000 0.215 115 L C 1.955 178.800 176.870 -0.042 0.000 1.074 115 L CA 1.935 56.775 54.840 0.000 0.000 0.760 115 L CB -0.474 41.597 42.059 0.021 0.000 0.889 115 L HN 0.087 nan 8.230 nan 0.000 0.433 116 E N 0.177 120.335 120.200 -0.070 0.000 2.051 116 E HA -0.209 4.090 4.350 -0.086 0.000 0.192 116 E C 2.157 178.659 176.600 -0.163 0.000 0.991 116 E CA 1.502 57.837 56.400 -0.107 0.000 0.799 116 E CB -0.329 29.317 29.700 -0.089 0.000 0.748 116 E HN 0.606 nan 8.360 nan 0.000 0.449 117 K N 0.123 120.391 120.400 -0.221 0.000 2.217 117 K HA -0.011 4.258 4.320 -0.086 0.000 0.202 117 K C 2.028 178.479 176.600 -0.247 0.000 1.051 117 K CA 0.481 56.563 56.287 -0.341 0.000 0.952 117 K CB 0.111 32.177 32.500 -0.724 0.000 0.736 117 K HN 0.077 nan 8.250 nan 0.000 0.453 118 I N 1.962 122.407 120.570 -0.207 0.000 2.286 118 I HA -0.168 3.951 4.170 -0.086 0.000 0.245 118 I C 1.944 178.074 176.117 0.021 0.000 1.104 118 I CA 1.172 62.381 61.300 -0.153 0.000 1.397 118 I CB -0.807 36.956 38.000 -0.394 0.000 1.072 118 I HN 0.090 nan 8.210 nan 0.000 0.417 119 K N 0.713 121.031 120.400 -0.136 0.000 2.049 119 K HA -0.232 4.037 4.320 -0.086 0.000 0.219 119 K C -0.306 175.909 176.600 -0.641 0.000 1.056 119 K CA 2.378 58.345 56.287 -0.532 0.000 0.946 119 K CB -1.524 30.728 32.500 -0.414 0.000 0.723 119 K HN 0.264 nan 8.250 nan 0.000 0.453 120 P HA -0.175 nan 4.420 nan 0.000 0.217 120 P C 0.560 177.515 177.300 -0.575 0.000 1.148 120 P CA 1.415 64.138 63.100 -0.627 0.000 0.828 120 P CB -0.052 31.169 31.700 -0.797 0.000 0.783 121 Y N -2.048 118.202 120.300 -0.083 0.000 2.529 121 Y HA 0.110 4.608 4.550 -0.086 0.000 0.290 121 Y C 1.491 177.532 175.900 0.236 0.000 1.177 121 Y CA 0.159 58.312 58.100 0.088 0.000 1.305 121 Y CB -0.856 37.739 38.460 0.224 0.000 1.047 121 Y HN 0.072 nan 8.280 nan 0.000 0.522 122 F N -5.361 114.646 119.950 0.094 0.000 2.871 122 F HA 0.379 4.855 4.527 -0.085 0.000 0.344 122 F C 0.775 176.522 175.800 -0.089 0.000 1.078 122 F CA -0.287 57.784 58.000 0.119 0.000 1.149 122 F CB -0.315 38.843 39.000 0.263 0.000 1.087 122 F HN -0.176 nan 8.300 nan 0.000 0.557 123 I N 1.567 121.641 120.570 -0.827 0.000 3.790 123 I HA 0.328 4.447 4.170 -0.086 0.000 0.305 123 I C 2.581 178.185 176.117 -0.855 0.000 1.253 123 I CA 0.768 61.306 61.300 -1.269 0.000 1.355 123 I CB -1.109 36.193 38.000 -1.163 0.000 1.137 123 I HN 0.287 nan 8.210 nan 0.000 0.435 124 G N 0.853 109.358 108.800 -0.492 0.000 2.550 124 G HA2 -0.312 3.596 3.960 -0.086 0.000 0.222 124 G HA3 -0.312 3.596 3.960 -0.086 0.000 0.222 124 G C 1.555 176.377 174.900 -0.130 0.000 1.113 124 G CA 1.446 46.368 45.100 -0.296 0.000 0.748 124 G HN 0.511 nan 8.290 nan 0.000 0.585 125 S N -0.708 114.987 115.700 -0.007 0.000 2.605 125 S HA 0.277 4.696 4.470 -0.086 0.000 0.217 125 S C 1.617 176.508 174.600 0.485 0.000 0.958 125 S CA -0.243 58.105 58.200 0.247 0.000 0.919 125 S CB -0.264 63.099 63.200 0.272 0.000 0.780 125 S HN 0.098 nan 8.310 nan 0.000 0.507 126 F N 2.241 122.237 119.950 0.077 0.000 2.259 126 F HA 0.226 4.702 4.527 -0.085 0.000 0.298 126 F C 2.407 178.178 175.800 -0.048 0.000 1.088 126 F CA 0.262 58.285 58.000 0.037 0.000 1.358 126 F CB -1.169 37.837 39.000 0.011 0.000 1.040 126 F HN 0.337 nan 8.300 nan 0.000 0.505 127 E N 0.486 120.775 120.200 0.148 0.000 2.070 127 E HA -0.239 4.059 4.350 -0.086 0.000 0.197 127 E C 2.183 178.777 176.600 -0.010 0.000 1.004 127 E CA 1.756 58.180 56.400 0.041 0.000 0.805 127 E CB -0.257 29.451 29.700 0.012 0.000 0.744 127 E HN 0.398 nan 8.360 nan 0.000 0.451 128 Q N -0.597 119.197 119.800 -0.010 0.000 2.084 128 Q HA -0.162 4.127 4.340 -0.086 0.000 0.202 128 Q C 2.328 178.166 176.000 -0.271 0.000 0.978 128 Q CA 1.366 57.116 55.803 -0.088 0.000 0.844 128 Q CB -0.251 28.486 28.738 -0.000 0.000 0.898 128 Q HN 0.331 nan 8.270 nan 0.000 0.426 129 L N 1.498 122.474 121.223 -0.412 0.000 2.042 129 L HA -0.235 4.053 4.340 -0.086 0.000 0.210 129 L C 2.252 178.931 176.870 -0.319 0.000 1.076 129 L CA 1.947 56.452 54.840 -0.558 0.000 0.749 129 L CB -0.439 41.332 42.059 -0.480 0.000 0.893 129 L HN 0.041 nan 8.230 nan 0.000 0.432 130 K N -0.530 119.755 120.400 -0.193 0.000 2.026 130 K HA -0.218 4.051 4.320 -0.086 0.000 0.208 130 K C 1.983 178.534 176.600 -0.082 0.000 1.048 130 K CA 1.917 58.124 56.287 -0.133 0.000 0.929 130 K CB -0.155 32.304 32.500 -0.069 0.000 0.713 130 K HN 0.512 nan 8.250 nan 0.000 0.439 131 E N 0.460 120.616 120.200 -0.073 0.000 2.051 131 E HA -0.187 4.112 4.350 -0.086 0.000 0.192 131 E C 2.060 178.640 176.600 -0.033 0.000 0.991 131 E CA 1.570 57.947 56.400 -0.038 0.000 0.799 131 E CB -0.119 29.554 29.700 -0.046 0.000 0.748 131 E HN 0.345 nan 8.360 nan 0.000 0.449 132 I N 0.890 121.412 120.570 -0.080 0.000 2.226 132 I HA -0.290 3.829 4.170 -0.086 0.000 0.245 132 I C 2.311 178.518 176.117 0.150 0.000 1.100 132 I CA 1.002 62.289 61.300 -0.022 0.000 1.374 132 I CB -0.203 37.746 38.000 -0.086 0.000 1.057 132 I HN 0.114 nan 8.210 nan 0.000 0.413 133 L N -0.111 121.155 121.223 0.072 0.000 2.027 133 L HA -0.219 4.070 4.340 -0.086 0.000 0.206 133 L C 2.702 179.804 176.870 0.387 0.000 1.074 133 L CA 1.434 56.386 54.840 0.186 0.000 0.745 133 L CB -0.563 41.376 42.059 -0.200 0.000 0.898 133 L HN 0.283 nan 8.230 nan 0.000 0.433 134 Q N -0.450 119.482 119.800 0.220 0.000 2.124 134 Q HA -0.266 4.022 4.340 -0.086 0.000 0.202 134 Q C 2.078 178.176 176.000 0.165 0.000 0.977 134 Q CA 1.642 57.577 55.803 0.221 0.000 0.850 134 Q CB -0.064 28.750 28.738 0.127 0.000 0.901 134 Q HN 0.349 nan 8.270 nan 0.000 0.429 135 E N 0.401 120.679 120.200 0.130 0.000 2.106 135 E HA -0.113 4.186 4.350 -0.086 0.000 0.192 135 E C 1.890 178.511 176.600 0.036 0.000 0.984 135 E CA 1.463 57.922 56.400 0.098 0.000 0.806 135 E CB -0.480 29.272 29.700 0.088 0.000 0.750 135 E HN 0.344 nan 8.360 nan 0.000 0.458 136 G N 0.490 109.312 108.800 0.037 0.000 2.408 136 G HA2 -0.311 3.598 3.960 -0.086 0.000 0.217 136 G HA3 -0.311 3.598 3.960 -0.086 0.000 0.217 136 G C 1.530 176.336 174.900 -0.156 0.000 1.150 136 G CA 0.783 45.685 45.100 -0.330 0.000 0.776 136 G HN 0.460 nan 8.290 nan 0.000 0.542 137 E N 0.489 120.756 120.200 0.112 0.000 2.047 137 E HA -0.169 4.130 4.350 -0.086 0.000 0.191 137 E C 2.305 178.858 176.600 -0.079 0.000 0.987 137 E CA 1.284 57.656 56.400 -0.047 0.000 0.799 137 E CB -0.240 29.403 29.700 -0.095 0.000 0.752 137 E HN 0.418 nan 8.360 nan 0.000 0.449 138 K N 0.170 120.561 120.400 -0.016 0.000 2.113 138 K HA -0.221 4.048 4.320 -0.086 0.000 0.208 138 K C 2.018 178.598 176.600 -0.033 0.000 1.047 138 K CA 1.804 58.083 56.287 -0.012 0.000 0.928 138 K CB -0.007 32.508 32.500 0.025 0.000 0.716 138 K HN 0.249 nan 8.250 nan 0.000 0.446 139 Q N -0.981 118.784 119.800 -0.059 0.000 2.444 139 Q HA 0.032 4.321 4.340 -0.086 0.000 0.206 139 Q C 0.662 176.609 176.000 -0.088 0.000 0.948 139 Q CA 0.545 56.306 55.803 -0.070 0.000 0.946 139 Q CB 0.483 29.167 28.738 -0.090 0.000 1.027 139 Q HN 0.646 nan 8.270 nan 0.000 0.513 140 G N 0.377 109.108 108.800 -0.115 0.000 2.160 140 G HA2 -0.248 3.660 3.960 -0.086 0.000 0.251 140 G HA3 -0.248 3.660 3.960 -0.086 0.000 0.251 140 G C 0.580 175.375 174.900 -0.174 0.000 1.008 140 G CA 0.368 45.407 45.100 -0.102 0.000 0.724 140 G HN 0.331 nan 8.290 nan 0.000 0.514 141 V N -0.931 118.803 119.914 -0.300 0.000 3.431 141 V HA 0.448 4.517 4.120 -0.086 0.000 0.253 141 V C 0.539 176.445 176.094 -0.313 0.000 1.184 141 V CA 0.798 62.910 62.300 -0.313 0.000 1.104 141 V CB -0.058 31.519 31.823 -0.410 0.000 0.799 141 V HN 0.258 nan 8.190 nan 0.000 0.462 142 F N 0.204 119.957 119.950 -0.329 0.000 2.508 142 F HA 0.646 5.122 4.527 -0.084 0.000 0.325 142 F C 0.074 175.499 175.800 -0.626 0.000 1.090 142 F CA -1.596 56.271 58.000 -0.222 0.000 0.945 142 F CB 1.126 40.204 39.000 0.131 0.000 1.156 142 F HN 0.046 nan 8.300 nan 0.000 0.463 143 H N 3.987 123.229 119.070 0.287 0.000 2.689 143 H HA 0.566 5.070 4.556 -0.086 0.000 0.346 143 H C -1.155 174.288 175.328 0.191 0.000 1.037 143 H CA -0.612 55.466 56.048 0.050 0.000 1.234 143 H CB 2.017 31.828 29.762 0.081 0.000 1.572 143 H HN 0.587 nan 8.280 nan 0.000 0.524 144 F N -0.387 119.726 119.950 0.272 0.000 2.713 144 F HA 0.265 4.740 4.527 -0.086 0.000 0.311 144 F C 0.098 176.047 175.800 0.248 0.000 1.141 144 F CA -1.263 56.907 58.000 0.283 0.000 0.939 144 F CB 0.794 39.965 39.000 0.284 0.000 1.325 144 F HN 0.342 nan 8.300 nan 0.000 0.453 145 F N 1.734 121.903 119.950 0.366 0.000 2.128 145 F HA 0.240 4.716 4.527 -0.085 0.000 0.295 145 F C 0.747 176.696 175.800 0.248 0.000 1.100 145 F CA 1.470 59.570 58.000 0.166 0.000 1.260 145 F CB 0.047 39.031 39.000 -0.027 0.000 1.009 145 F HN 0.689 nan 8.300 nan 0.000 0.476 146 S N -1.126 114.631 115.700 0.096 0.000 2.570 146 S HA 0.295 4.714 4.470 -0.086 0.000 0.270 146 S C 0.063 174.778 174.600 0.191 0.000 1.149 146 S CA -0.533 57.666 58.200 -0.002 0.000 0.837 146 S CB 0.992 63.968 63.200 -0.375 0.000 1.124 146 S HN 0.182 nan 8.310 nan 0.000 0.465 147 I N 2.023 122.647 120.570 0.089 0.000 2.353 147 I HA -0.074 4.045 4.170 -0.086 0.000 0.248 147 I C 2.386 178.431 176.117 -0.120 0.000 1.119 147 I CA 1.455 62.675 61.300 -0.133 0.000 1.417 147 I CB -0.438 37.539 38.000 -0.038 0.000 1.078 147 I HN 0.904 nan 8.210 nan 0.000 0.421 148 N N 0.110 118.804 118.700 -0.010 0.000 2.084 148 N HA -0.336 4.353 4.740 -0.086 0.000 0.190 148 N C 2.145 177.710 175.510 0.092 0.000 1.030 148 N CA 2.210 55.276 53.050 0.027 0.000 0.849 148 N CB -0.334 38.185 38.487 0.054 0.000 1.012 148 N HN 0.618 nan 8.380 nan 0.000 0.423 149 H N -0.089 119.041 119.070 0.099 0.000 2.319 149 H HA -0.034 4.470 4.556 -0.086 0.000 0.299 149 H C 1.729 177.167 175.328 0.184 0.000 1.092 149 H CA 2.739 58.933 56.048 0.244 0.000 1.302 149 H CB -0.392 29.632 29.762 0.438 0.000 1.373 149 H HN 0.163 nan 8.280 nan 0.000 0.497 150 T N 0.703 115.256 114.554 -0.001 0.000 2.777 150 T HA -0.094 4.204 4.350 -0.086 0.000 0.266 150 T C 2.185 176.366 174.700 -0.865 0.000 1.040 150 T CA 1.510 63.265 62.100 -0.575 0.000 1.141 150 T CB -0.232 68.243 68.868 -0.655 0.000 0.868 150 T HN 0.308 nan 8.240 nan 0.000 0.444 151 I N 0.568 120.824 120.570 -0.522 0.000 2.286 151 I HA -0.223 3.896 4.170 -0.086 0.000 0.248 151 I C 2.631 178.505 176.117 -0.404 0.000 1.115 151 I CA 1.338 62.346 61.300 -0.487 0.000 1.392 151 I CB -0.485 37.316 38.000 -0.330 0.000 1.065 151 I HN 0.416 nan 8.210 nan 0.000 0.418 152 H N 1.666 120.560 119.070 -0.293 0.000 2.290 152 H HA -0.256 4.248 4.556 -0.086 0.000 0.298 152 H C 2.189 177.462 175.328 -0.091 0.000 1.087 152 H CA 2.644 58.613 56.048 -0.132 0.000 1.291 152 H CB -0.383 29.362 29.762 -0.028 0.000 1.369 152 H HN 0.602 nan 8.280 nan 0.000 0.492 153 W N 0.752 121.909 121.300 -0.238 0.000 2.436 153 W HA -0.012 4.598 4.660 -0.083 0.000 0.284 153 W C 1.897 178.291 176.519 -0.208 0.000 1.225 153 W CA 0.268 57.469 57.345 -0.240 0.000 1.271 153 W CB -0.953 28.424 29.460 -0.138 0.000 1.114 153 W HN 0.111 nan 8.180 nan 0.000 0.559 154 I N 2.412 122.541 120.570 -0.736 0.000 2.202 154 I HA -0.275 3.844 4.170 -0.086 0.000 0.242 154 I C 2.887 178.760 176.117 -0.406 0.000 1.091 154 I CA 2.511 63.440 61.300 -0.619 0.000 1.368 154 I CB -0.774 36.730 38.000 -0.827 0.000 1.058 154 I HN -0.006 nan 8.210 nan 0.000 0.410 155 T N -2.459 111.821 114.554 -0.458 0.000 2.915 155 T HA -0.074 4.225 4.350 -0.086 0.000 0.269 155 T C 1.943 176.510 174.700 -0.223 0.000 1.071 155 T CA 1.298 63.144 62.100 -0.424 0.000 1.132 155 T CB -0.347 68.203 68.868 -0.530 0.000 0.878 155 T HN 0.168 nan 8.240 nan 0.000 0.479 156 S N 1.712 117.347 115.700 -0.108 0.000 2.370 156 S HA 0.030 4.449 4.470 -0.086 0.000 0.226 156 S C 1.931 176.582 174.600 0.085 0.000 1.033 156 S CA 1.349 59.639 58.200 0.151 0.000 1.011 156 S CB -0.498 62.777 63.200 0.125 0.000 0.852 156 S HN 0.526 nan 8.310 nan 0.000 0.457 157 I N 0.972 121.554 120.570 0.019 0.000 2.226 157 I HA -0.135 3.983 4.170 -0.086 0.000 0.245 157 I C 2.186 178.231 176.117 -0.121 0.000 1.100 157 I CA 0.824 62.129 61.300 0.008 0.000 1.374 157 I CB -0.433 37.597 38.000 0.050 0.000 1.057 157 I HN 0.144 nan 8.210 nan 0.000 0.413 158 V N 0.992 120.749 119.914 -0.263 0.000 2.270 158 V HA -0.244 3.824 4.120 -0.086 0.000 0.245 158 V C 2.251 178.095 176.094 -0.417 0.000 1.043 158 V CA 1.767 63.810 62.300 -0.429 0.000 1.014 158 V CB -0.400 30.949 31.823 -0.790 0.000 0.645 158 V HN 0.361 nan 8.190 nan 0.000 0.447 159 L N -1.634 119.289 121.223 -0.499 0.000 2.270 159 L HA 0.088 4.377 4.340 -0.086 0.000 0.210 159 L C 0.571 176.922 176.870 -0.864 0.000 1.104 159 L CA 0.882 55.292 54.840 -0.717 0.000 0.804 159 L CB -0.049 41.412 42.059 -0.998 0.000 0.937 159 L HN 0.307 nan 8.230 nan 0.000 0.450 160 F N -0.730 119.150 119.950 -0.118 0.000 2.564 160 F HA 0.325 4.799 4.527 -0.088 0.000 0.329 160 F C -1.640 174.109 175.800 -0.084 0.000 1.458 160 F CA -2.371 55.490 58.000 -0.231 0.000 1.117 160 F CB -0.190 38.435 39.000 -0.625 0.000 1.383 160 F HN -0.169 nan 8.300 nan 0.000 0.571 161 P HA -0.174 nan 4.420 nan 0.000 0.220 161 P C 1.145 178.491 177.300 0.078 0.000 1.148 161 P CA 1.391 64.516 63.100 0.041 0.000 0.803 161 P CB 0.385 32.084 31.700 -0.002 0.000 0.782 162 K N -1.537 118.915 120.400 0.087 0.000 2.283 162 K HA -0.089 4.180 4.320 -0.086 0.000 0.202 162 K C 1.957 178.652 176.600 0.158 0.000 1.048 162 K CA 0.687 57.031 56.287 0.095 0.000 0.948 162 K CB -0.539 32.001 32.500 0.066 0.000 0.742 162 K HN 0.030 nan 8.250 nan 0.000 0.458 163 F N 2.257 122.221 119.950 0.023 0.000 2.134 163 F HA -0.187 4.302 4.527 -0.063 0.000 0.299 163 F C 2.188 178.072 175.800 0.140 0.000 1.097 163 F CA 1.462 59.498 58.000 0.060 0.000 1.264 163 F CB -0.070 38.920 39.000 -0.016 0.000 1.001 163 F HN -0.192 nan 8.300 nan 0.000 0.479 164 K N 0.800 121.265 120.400 0.107 0.000 2.032 164 K HA -0.189 4.080 4.320 -0.086 0.000 0.209 164 K C 2.029 178.606 176.600 -0.038 0.000 1.048 164 K CA 1.832 58.123 56.287 0.007 0.000 0.927 164 K CB -0.286 32.249 32.500 0.059 0.000 0.712 164 K HN 0.172 nan 8.250 nan 0.000 0.441 165 K N -0.703 119.703 120.400 0.011 0.000 2.063 165 K HA -0.178 4.090 4.320 -0.086 0.000 0.208 165 K C 2.093 178.686 176.600 -0.012 0.000 1.048 165 K CA 1.702 57.991 56.287 0.003 0.000 0.928 165 K CB -0.365 32.155 32.500 0.033 0.000 0.713 165 K HN 0.171 nan 8.250 nan 0.000 0.442 166 F N 1.887 121.741 119.950 -0.161 0.000 2.084 166 F HA -0.187 4.322 4.527 -0.030 0.000 0.296 166 F C 1.880 177.518 175.800 -0.271 0.000 1.111 166 F CA 1.200 59.083 58.000 -0.196 0.000 1.224 166 F CB -0.084 38.796 39.000 -0.201 0.000 0.991 166 F HN -0.141 nan 8.300 nan 0.000 0.471 167 I N 0.767 121.091 120.570 -0.410 0.000 2.264 167 I HA -0.288 3.830 4.170 -0.086 0.000 0.248 167 I C 1.952 177.881 176.117 -0.313 0.000 1.111 167 I CA 1.457 62.489 61.300 -0.448 0.000 1.382 167 I CB -1.530 36.237 38.000 -0.388 0.000 1.060 167 I HN 0.187 nan 8.210 nan 0.000 0.418 168 D N 1.062 121.331 120.400 -0.218 0.000 2.149 168 D HA -0.131 4.458 4.640 -0.086 0.000 0.198 168 D C 2.275 178.474 176.300 -0.169 0.000 0.990 168 D CA 1.529 55.437 54.000 -0.154 0.000 0.839 168 D CB -0.457 40.284 40.800 -0.097 0.000 0.948 168 D HN 0.391 nan 8.370 nan 0.000 0.460 169 G N 0.116 108.789 108.800 -0.213 0.000 2.443 169 G HA2 -0.142 3.767 3.960 -0.086 0.000 0.219 169 G HA3 -0.142 3.767 3.960 -0.086 0.000 0.219 169 G C 1.660 176.421 174.900 -0.232 0.000 1.131 169 G CA 0.342 45.320 45.100 -0.203 0.000 0.775 169 G HN 0.276 nan 8.290 nan 0.000 0.547 170 L N -0.377 120.657 121.223 -0.315 0.000 2.253 170 L HA 0.232 4.520 4.340 -0.086 0.000 0.205 170 L C 0.130 176.891 176.870 -0.183 0.000 1.078 170 L CA 0.140 54.816 54.840 -0.272 0.000 0.805 170 L CB 0.214 42.053 42.059 -0.367 0.000 0.963 170 L HN -0.094 nan 8.230 nan 0.000 0.459 171 V N 0.512 120.320 119.914 -0.176 0.000 2.376 171 V HA 0.359 4.427 4.120 -0.086 0.000 0.287 171 V C -1.954 174.077 176.094 -0.105 0.000 1.015 171 V CA -1.582 60.643 62.300 -0.125 0.000 0.834 171 V CB 0.912 32.663 31.823 -0.119 0.000 1.001 171 V HN -0.004 nan 8.190 nan 0.000 0.428 186 D N -0.511 119.895 120.400 0.009 0.000 2.391 186 D HA 0.513 5.101 4.640 -0.086 0.000 0.245 186 D C 1.602 177.912 176.300 0.017 0.000 1.069 186 D CA -0.722 53.285 54.000 0.012 0.000 0.831 186 D CB 1.566 42.375 40.800 0.015 0.000 1.204 186 D HN 0.212 nan 8.370 nan 0.000 0.503 187 L N 2.866 124.097 121.223 0.013 0.000 2.042 187 L HA -0.144 4.145 4.340 -0.086 0.000 0.210 187 L C 2.122 179.009 176.870 0.028 0.000 1.076 187 L CA 0.744 55.595 54.840 0.019 0.000 0.749 187 L CB -0.375 41.687 42.059 0.005 0.000 0.893 187 L HN 0.425 nan 8.230 nan 0.000 0.432 188 V N -1.020 118.905 119.914 0.018 0.000 2.358 188 V HA -0.244 3.825 4.120 -0.086 0.000 0.246 188 V C 2.588 178.708 176.094 0.042 0.000 1.047 188 V CA 1.924 64.236 62.300 0.021 0.000 1.035 188 V CB -0.297 31.532 31.823 0.009 0.000 0.658 188 V HN 0.353 nan 8.190 nan 0.000 0.452 189 S N -0.543 115.182 115.700 0.042 0.000 2.368 189 S HA -0.183 4.236 4.470 -0.086 0.000 0.225 189 S C 2.106 176.744 174.600 0.064 0.000 1.030 189 S CA 1.387 59.618 58.200 0.052 0.000 0.999 189 S CB -0.298 62.927 63.200 0.042 0.000 0.844 189 S HN 0.509 nan 8.310 nan 0.000 0.459 190 R N 0.459 120.993 120.500 0.057 0.000 2.096 190 R HA 0.026 4.314 4.340 -0.086 0.000 0.235 190 R C 2.185 178.551 176.300 0.111 0.000 1.127 190 R CA 1.159 57.297 56.100 0.063 0.000 0.968 190 R CB -0.544 29.781 30.300 0.041 0.000 0.861 190 R HN 0.419 nan 8.270 nan 0.000 0.440 191 I N 0.659 121.316 120.570 0.145 0.000 2.226 191 I HA -0.285 3.834 4.170 -0.086 0.000 0.245 191 I C 2.261 178.490 176.117 0.186 0.000 1.100 191 I CA 1.401 62.847 61.300 0.243 0.000 1.374 191 I CB -0.202 37.871 38.000 0.122 0.000 1.057 191 I HN 0.107 nan 8.210 nan 0.000 0.413 192 I N -0.111 120.530 120.570 0.117 0.000 2.315 192 I HA -0.226 3.893 4.170 -0.086 0.000 0.248 192 I C 2.523 178.740 176.117 0.167 0.000 1.117 192 I CA 1.060 62.437 61.300 0.128 0.000 1.404 192 I CB -0.246 37.836 38.000 0.137 0.000 1.071 192 I HN 0.135 nan 8.210 nan 0.000 0.419 193 S N 0.944 116.726 115.700 0.136 0.000 2.382 193 S HA -0.143 4.276 4.470 -0.086 0.000 0.228 193 S C 2.247 176.930 174.600 0.138 0.000 1.027 193 S CA 1.278 59.552 58.200 0.124 0.000 0.991 193 S CB -0.337 62.911 63.200 0.080 0.000 0.823 193 S HN 0.539 nan 8.310 nan 0.000 0.469 194 A N 1.093 123.997 122.820 0.139 0.000 2.015 194 A HA 0.078 4.346 4.320 -0.086 0.000 0.219 194 A C 2.025 179.758 177.584 0.250 0.000 1.163 194 A CA 0.959 53.073 52.037 0.128 0.000 0.646 194 A CB -0.516 18.481 19.000 -0.005 0.000 0.806 194 A HN 0.466 nan 8.150 nan 0.000 0.448 195 L N -0.577 120.816 121.223 0.283 0.000 2.270 195 L HA -0.040 4.249 4.340 -0.086 0.000 0.210 195 L C 2.373 179.497 176.870 0.424 0.000 1.104 195 L CA 1.487 56.514 54.840 0.312 0.000 0.804 195 L CB -0.253 41.807 42.059 0.001 0.000 0.937 195 L HN 0.562 nan 8.230 nan 0.000 0.450 196 T N -4.926 109.851 114.554 0.371 0.000 3.086 196 T HA 0.022 4.321 4.350 -0.086 0.000 0.250 196 T C 0.414 175.305 174.700 0.318 0.000 1.074 196 T CA -0.429 61.904 62.100 0.388 0.000 0.988 196 T CB -0.344 68.701 68.868 0.294 0.000 0.988 196 T HN 0.015 nan 8.240 nan 0.000 0.530 197 D N 2.044 122.598 120.400 0.257 0.000 2.382 197 D HA 0.242 4.831 4.640 -0.086 0.000 0.259 197 D C 0.014 176.355 176.300 0.069 0.000 1.224 197 D CA 0.187 54.271 54.000 0.141 0.000 0.894 197 D CB 0.607 41.472 40.800 0.108 0.000 1.127 197 D HN 0.438 nan 8.370 nan 0.000 0.487 198 K N 0.000 120.380 120.400 -0.033 0.000 2.780 198 K HA 0.000 4.269 4.320 -0.086 0.000 0.191 198 K CA 0.000 56.146 56.287 -0.235 0.000 0.838 198 K CB 0.000 32.341 32.500 -0.266 0.000 1.064 198 K HN 0.000 nan 8.250 nan 0.000 0.543