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 2ei4_1_A DATA FIRST_RESID 1 DATA SEQUENCE QAGFDLLNDG RPETLWLGIG TLLMLIGTFY FIARGWGVTD KEAREYYAIT DATA SEQUENCE ILVPGIASAA YLAMFFGIGV TEVELASGTV LDIYYARYAD WLFTTPLLLL DATA SEQUENCE DLALLAKVDR VTIGTLIGVD ALMIVTGLIG ALSKTPLARY TWWLFSTIAF DATA SEQUENCE LFVLYYLLTS LRSAAAKRSE EVRSTFNTLT ALVAVLWTAY PILWIVGTEG DATA SEQUENCE AGVVGLGIET LAFMVLDVTA KVGFGFVLLR SRAILGET 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.067 176.000 0.112 0.000 1.003 1 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 1 Q CB 0.000 28.772 28.738 0.056 0.000 1.108 2 A N 0.682 123.601 122.820 0.165 0.000 1.893 2 A HA 0.976 5.297 4.320 0.002 0.000 0.175 2 A C 0.333 178.140 177.584 0.372 0.000 1.480 2 A CA 0.773 52.944 52.037 0.224 0.000 2.061 2 A CB 0.479 19.547 19.000 0.113 0.000 2.260 2 A HN 1.063 nan 8.150 nan 0.000 1.021 3 G N -1.391 107.498 108.800 0.150 0.000 2.593 3 G HA2 0.426 4.388 3.960 0.002 0.000 0.103 3 G HA3 0.426 4.388 3.960 0.002 0.000 0.103 3 G C -1.858 173.001 174.900 -0.068 0.000 1.103 3 G CA 0.181 45.258 45.100 -0.038 0.000 1.109 3 G HN 1.007 nan 8.290 nan 0.000 0.516 4 F N 1.517 121.305 119.950 -0.270 0.000 2.529 4 F HA 0.613 5.140 4.527 -0.000 0.000 0.320 4 F C -0.880 174.850 175.800 -0.118 0.000 1.118 4 F CA -1.027 56.876 58.000 -0.162 0.000 0.915 4 F CB 2.367 41.263 39.000 -0.172 0.000 1.161 4 F HN 0.315 nan 8.300 nan 0.000 0.445 5 D N 5.882 126.226 120.400 -0.093 0.000 2.551 5 D HA 0.134 4.775 4.640 0.002 0.000 0.223 5 D C 1.216 177.645 176.300 0.215 0.000 1.144 5 D CA 0.370 54.383 54.000 0.020 0.000 1.025 5 D CB 0.025 40.763 40.800 -0.102 0.000 1.085 5 D HN 0.638 nan 8.370 nan 0.000 0.506 6 L N 1.685 123.067 121.223 0.264 0.000 2.187 6 L HA -0.148 4.193 4.340 0.002 0.000 0.213 6 L C 1.654 178.592 176.870 0.113 0.000 1.100 6 L CA 0.861 55.836 54.840 0.225 0.000 0.765 6 L CB -0.144 42.064 42.059 0.248 0.000 0.904 6 L HN 0.469 nan 8.230 nan 0.000 0.437 7 L N -0.819 120.412 121.223 0.013 0.000 2.769 7 L HA 0.152 4.493 4.340 0.002 0.000 0.240 7 L C 0.740 177.611 176.870 0.001 0.000 1.163 7 L CA -0.216 54.608 54.840 -0.027 0.000 0.962 7 L CB -0.142 41.835 42.059 -0.137 0.000 1.258 7 L HN 0.302 nan 8.230 nan 0.000 0.513 8 N N 2.207 120.921 118.700 0.024 0.000 2.693 8 N HA -0.210 4.532 4.740 0.002 0.000 0.249 8 N C 0.227 175.732 175.510 -0.009 0.000 1.119 8 N CA 1.290 54.346 53.050 0.011 0.000 0.717 8 N CB -0.434 38.065 38.487 0.020 0.000 1.071 8 N HN 0.659 nan 8.380 nan 0.000 0.555 9 D N -1.689 118.701 120.400 -0.016 0.000 2.462 9 D HA 0.354 4.995 4.640 0.002 0.000 0.221 9 D C 1.174 177.465 176.300 -0.016 0.000 1.173 9 D CA 0.549 54.537 54.000 -0.019 0.000 0.831 9 D CB -0.281 40.504 40.800 -0.026 0.000 1.001 9 D HN 0.341 nan 8.370 nan 0.000 0.499 10 G N 0.995 109.783 108.800 -0.020 0.000 2.182 10 G HA2 -0.325 3.636 3.960 0.002 0.000 0.248 10 G HA3 -0.325 3.636 3.960 0.002 0.000 0.248 10 G C -0.071 174.827 174.900 -0.003 0.000 1.042 10 G CA -0.319 44.769 45.100 -0.020 0.000 0.775 10 G HN 0.436 nan 8.290 nan 0.000 0.501 11 R N 0.071 120.573 120.500 0.005 0.000 2.443 11 R HA 0.310 4.651 4.340 0.002 0.000 0.287 11 R C -1.493 174.827 176.300 0.034 0.000 1.425 11 R CA -1.546 54.579 56.100 0.041 0.000 1.300 11 R CB 1.820 32.161 30.300 0.069 0.000 1.129 11 R HN 0.141 nan 8.270 nan 0.000 0.577 12 P HA -0.236 nan 4.420 nan 0.000 0.222 12 P C 0.679 177.984 177.300 0.008 0.000 1.147 12 P CA 1.211 64.306 63.100 -0.009 0.000 0.790 12 P CB 0.430 32.117 31.700 -0.022 0.000 0.780 13 E N 0.816 121.072 120.200 0.093 0.000 2.409 13 E HA -0.126 4.225 4.350 0.002 0.000 0.198 13 E C 1.353 178.018 176.600 0.108 0.000 1.024 13 E CA 1.609 58.115 56.400 0.176 0.000 0.861 13 E CB -1.658 28.156 29.700 0.190 0.000 0.788 13 E HN 0.314 nan 8.360 nan 0.000 0.521 14 T N -0.175 114.431 114.554 0.085 0.000 2.897 14 T HA -0.120 4.232 4.350 0.002 0.000 0.271 14 T C 1.894 176.703 174.700 0.181 0.000 1.084 14 T CA 0.831 63.025 62.100 0.158 0.000 1.123 14 T CB -0.344 68.561 68.868 0.062 0.000 0.865 14 T HN 0.155 nan 8.240 nan 0.000 0.496 15 L N -0.735 120.457 121.223 -0.052 0.000 2.093 15 L HA 0.039 4.380 4.340 0.002 0.000 0.208 15 L C 2.058 178.781 176.870 -0.245 0.000 1.085 15 L CA 1.717 56.416 54.840 -0.235 0.000 0.755 15 L CB -0.709 41.039 42.059 -0.519 0.000 0.904 15 L HN 0.450 nan 8.230 nan 0.000 0.435 16 W N -0.149 121.213 121.300 0.103 0.000 2.453 16 W HA -0.054 4.607 4.660 0.002 0.000 0.289 16 W C 2.482 179.072 176.519 0.118 0.000 1.215 16 W CA -0.130 57.263 57.345 0.080 0.000 1.297 16 W CB -0.296 29.205 29.460 0.069 0.000 1.113 16 W HN 0.018 nan 8.180 nan 0.000 0.551 17 L N 0.223 121.652 121.223 0.344 0.000 2.056 17 L HA -0.053 4.289 4.340 0.002 0.000 0.207 17 L C 2.723 179.720 176.870 0.211 0.000 1.078 17 L CA 1.470 56.527 54.840 0.361 0.000 0.749 17 L CB -1.461 40.760 42.059 0.271 0.000 0.901 17 L HN 0.141 nan 8.230 nan 0.000 0.433 18 G N 0.496 109.331 108.800 0.058 0.000 2.446 18 G HA2 -0.229 3.732 3.960 0.002 0.000 0.217 18 G HA3 -0.229 3.732 3.960 0.002 0.000 0.217 18 G C 1.591 176.354 174.900 -0.228 0.000 1.168 18 G CA 0.794 45.666 45.100 -0.379 0.000 0.771 18 G HN 0.279 nan 8.290 nan 0.000 0.551 19 I N 1.289 121.813 120.570 -0.076 0.000 2.226 19 I HA -0.078 4.093 4.170 0.002 0.000 0.245 19 I C 3.083 179.146 176.117 -0.090 0.000 1.100 19 I CA 0.922 62.188 61.300 -0.055 0.000 1.374 19 I CB -0.465 37.568 38.000 0.055 0.000 1.057 19 I HN 0.249 nan 8.210 nan 0.000 0.413 20 G N 0.405 109.162 108.800 -0.071 0.000 2.446 20 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 20 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 20 G C 1.641 176.288 174.900 -0.422 0.000 1.168 20 G CA 1.506 46.388 45.100 -0.363 0.000 0.771 20 G HN 0.293 nan 8.290 nan 0.000 0.551 21 T N 1.782 116.212 114.554 -0.207 0.000 2.622 21 T HA -0.094 4.257 4.350 0.002 0.000 0.266 21 T C 2.328 176.927 174.700 -0.167 0.000 1.047 21 T CA 0.977 62.986 62.100 -0.151 0.000 1.159 21 T CB -0.289 68.458 68.868 -0.202 0.000 0.863 21 T HN -0.013 nan 8.240 nan 0.000 0.422 22 L N 0.731 121.841 121.223 -0.189 0.000 2.013 22 L HA -0.085 4.256 4.340 0.002 0.000 0.212 22 L C 2.508 179.305 176.870 -0.121 0.000 1.073 22 L CA 1.720 56.468 54.840 -0.153 0.000 0.753 22 L CB -1.410 40.557 42.059 -0.154 0.000 0.890 22 L HN 0.348 nan 8.230 nan 0.000 0.432 23 L N -1.643 119.499 121.223 -0.135 0.000 2.083 23 L HA -0.231 4.110 4.340 0.002 0.000 0.209 23 L C 2.618 179.421 176.870 -0.111 0.000 1.083 23 L CA 0.847 55.615 54.840 -0.120 0.000 0.752 23 L CB -0.387 41.596 42.059 -0.126 0.000 0.899 23 L HN 0.265 nan 8.230 nan 0.000 0.433 24 M N -0.647 118.876 119.600 -0.128 0.000 2.254 24 M HA -0.123 4.359 4.480 0.002 0.000 0.265 24 M C 2.268 178.563 176.300 -0.008 0.000 1.066 24 M CA 1.548 56.803 55.300 -0.076 0.000 1.123 24 M CB -0.742 31.810 32.600 -0.080 0.000 1.388 24 M HN 0.264 nan 8.290 nan 0.000 0.425 25 L N 0.218 121.444 121.223 0.006 0.000 2.023 25 L HA -0.146 4.195 4.340 0.002 0.000 0.205 25 L C 2.443 179.405 176.870 0.154 0.000 1.073 25 L CA 0.999 55.902 54.840 0.105 0.000 0.745 25 L CB -0.704 41.370 42.059 0.024 0.000 0.900 25 L HN 0.276 nan 8.230 nan 0.000 0.435 26 I N -2.600 117.989 120.570 0.031 0.000 2.493 26 I HA -0.060 4.111 4.170 0.002 0.000 0.254 26 I C 2.262 178.395 176.117 0.027 0.000 1.160 26 I CA 1.468 62.793 61.300 0.042 0.000 1.445 26 I CB -0.895 37.087 38.000 -0.029 0.000 1.086 26 I HN 0.108 nan 8.210 nan 0.000 0.433 27 G N 1.085 109.833 108.800 -0.088 0.000 2.403 27 G HA2 -0.152 3.809 3.960 0.002 0.000 0.216 27 G HA3 -0.152 3.809 3.960 0.002 0.000 0.216 27 G C 1.523 176.130 174.900 -0.489 0.000 1.154 27 G CA 1.214 46.105 45.100 -0.349 0.000 0.784 27 G HN 0.413 nan 8.290 nan 0.000 0.538 28 T N 1.023 115.506 114.554 -0.119 0.000 2.777 28 T HA -0.042 4.310 4.350 0.002 0.000 0.266 28 T C 1.899 176.577 174.700 -0.036 0.000 1.040 28 T CA 0.822 62.898 62.100 -0.040 0.000 1.141 28 T CB -0.287 68.599 68.868 0.030 0.000 0.868 28 T HN 0.215 nan 8.240 nan 0.000 0.444 29 F N -0.141 119.832 119.950 0.038 0.000 2.710 29 F HA 0.204 4.732 4.527 0.002 0.000 0.298 29 F C 1.892 177.776 175.800 0.140 0.000 1.137 29 F CA -0.492 57.563 58.000 0.092 0.000 1.444 29 F CB -0.391 38.644 39.000 0.059 0.000 1.111 29 F HN 0.169 nan 8.300 nan 0.000 0.580 30 Y N -0.466 119.913 120.300 0.132 0.000 2.269 30 Y HA -0.091 4.460 4.550 0.002 0.000 0.294 30 Y C 2.004 178.102 175.900 0.330 0.000 1.120 30 Y CA 1.071 59.268 58.100 0.161 0.000 1.159 30 Y CB -0.819 37.685 38.460 0.074 0.000 1.024 30 Y HN 0.050 nan 8.280 nan 0.000 0.532 31 F N -0.192 119.821 119.950 0.106 0.000 2.171 31 F HA -0.224 4.305 4.527 0.002 0.000 0.300 31 F C 2.222 178.081 175.800 0.098 0.000 1.090 31 F CA 0.928 58.972 58.000 0.074 0.000 1.293 31 F CB -0.279 38.829 39.000 0.179 0.000 1.013 31 F HN 0.056 nan 8.300 nan 0.000 0.486 32 I N 0.215 120.941 120.570 0.261 0.000 2.179 32 I HA -0.291 3.880 4.170 0.002 0.000 0.242 32 I C 2.743 179.003 176.117 0.238 0.000 1.088 32 I CA 1.113 62.536 61.300 0.205 0.000 1.357 32 I CB -0.679 37.382 38.000 0.101 0.000 1.051 32 I HN 0.064 nan 8.210 nan 0.000 0.409 33 A N 0.893 123.810 122.820 0.162 0.000 1.858 33 A HA -0.273 4.048 4.320 0.002 0.000 0.216 33 A C 2.342 179.953 177.584 0.045 0.000 1.190 33 A CA 2.073 54.171 52.037 0.100 0.000 0.617 33 A CB -0.631 18.406 19.000 0.062 0.000 0.827 33 A HN 0.287 nan 8.150 nan 0.000 0.443 34 R N 0.015 120.469 120.500 -0.077 0.000 2.117 34 R HA -0.100 4.241 4.340 0.002 0.000 0.243 34 R C 1.749 177.953 176.300 -0.161 0.000 1.143 34 R CA 1.908 57.935 56.100 -0.122 0.000 0.968 34 R CB -0.907 29.237 30.300 -0.260 0.000 0.863 34 R HN 0.427 nan 8.270 nan 0.000 0.444 35 G N -1.479 107.135 108.800 -0.308 0.000 3.126 35 G HA2 -0.102 3.859 3.960 0.002 0.000 0.224 35 G HA3 -0.102 3.859 3.960 0.002 0.000 0.224 35 G C 0.922 175.565 174.900 -0.428 0.000 1.142 35 G CA -0.206 44.316 45.100 -0.962 0.000 0.759 35 G HN 0.335 nan 8.290 nan 0.000 0.550 36 W N 1.742 122.875 121.300 -0.279 0.000 2.342 36 W HA -0.075 4.586 4.660 0.002 0.000 0.297 36 W C 1.685 178.114 176.519 -0.150 0.000 1.213 36 W CA 1.553 58.798 57.345 -0.167 0.000 1.251 36 W CB -0.180 29.225 29.460 -0.093 0.000 1.136 36 W HN 0.235 nan 8.180 nan 0.000 0.526 37 G N 0.269 109.098 108.800 0.049 0.000 3.141 37 G HA2 0.158 4.119 3.960 0.002 0.000 0.218 37 G HA3 0.158 4.119 3.960 0.002 0.000 0.218 37 G C -0.212 174.631 174.900 -0.094 0.000 1.170 37 G CA -0.299 44.803 45.100 0.003 0.000 0.769 37 G HN -0.073 nan 8.290 nan 0.000 0.546 38 V N 2.033 121.834 119.914 -0.189 0.000 2.479 38 V HA 0.167 4.288 4.120 0.002 0.000 0.281 38 V C 1.689 177.705 176.094 -0.129 0.000 1.031 38 V CA 1.074 63.271 62.300 -0.171 0.000 1.038 38 V CB 0.870 32.530 31.823 -0.272 0.000 0.981 38 V HN 0.427 nan 8.190 nan 0.000 0.478 39 T N -0.142 114.367 114.554 -0.075 0.000 3.015 39 T HA 0.036 4.388 4.350 0.002 0.000 0.250 39 T C 0.683 175.361 174.700 -0.036 0.000 1.057 39 T CA -0.143 61.921 62.100 -0.060 0.000 1.066 39 T CB 0.041 68.883 68.868 -0.043 0.000 0.959 39 T HN 0.579 nan 8.240 nan 0.000 0.488 40 D N 2.121 122.512 120.400 -0.016 0.000 2.472 40 D HA 0.017 4.658 4.640 0.002 0.000 0.248 40 D C 1.036 177.343 176.300 0.012 0.000 1.174 40 D CA 0.170 54.175 54.000 0.009 0.000 0.883 40 D CB 1.142 41.964 40.800 0.036 0.000 1.149 40 D HN 0.356 nan 8.370 nan 0.000 0.488 41 K N 3.248 123.649 120.400 0.001 0.000 2.097 41 K HA -0.223 4.098 4.320 0.002 0.000 0.206 41 K C 1.536 178.134 176.600 -0.003 0.000 1.049 41 K CA 1.198 57.480 56.287 -0.009 0.000 0.933 41 K CB 0.148 32.637 32.500 -0.018 0.000 0.717 41 K HN 0.308 nan 8.250 nan 0.000 0.442 42 E N 0.189 120.401 120.200 0.019 0.000 2.106 42 E HA -0.089 4.262 4.350 0.002 0.000 0.192 42 E C 1.582 178.243 176.600 0.101 0.000 0.984 42 E CA 1.343 57.756 56.400 0.022 0.000 0.806 42 E CB -0.099 29.645 29.700 0.074 0.000 0.750 42 E HN 0.388 nan 8.360 nan 0.000 0.458 43 A N 1.470 124.396 122.820 0.177 0.000 1.897 43 A HA -0.162 4.159 4.320 0.002 0.000 0.215 43 A C 2.181 179.960 177.584 0.326 0.000 1.181 43 A CA 1.575 53.793 52.037 0.302 0.000 0.620 43 A CB -0.648 18.497 19.000 0.242 0.000 0.821 43 A HN 0.371 nan 8.150 nan 0.000 0.443 44 R N 0.216 120.814 120.500 0.164 0.000 2.120 44 R HA -0.142 4.199 4.340 0.002 0.000 0.234 44 R C 1.854 178.216 176.300 0.105 0.000 1.123 44 R CA 1.688 57.858 56.100 0.116 0.000 0.975 44 R CB -0.576 29.720 30.300 -0.007 0.000 0.866 44 R HN 0.665 nan 8.270 nan 0.000 0.446 45 E N 0.458 120.672 120.200 0.023 0.000 2.051 45 E HA -0.211 4.140 4.350 0.002 0.000 0.192 45 E C 1.343 177.901 176.600 -0.070 0.000 0.991 45 E CA 1.173 57.526 56.400 -0.077 0.000 0.799 45 E CB -0.175 29.401 29.700 -0.206 0.000 0.748 45 E HN 0.459 nan 8.360 nan 0.000 0.449 46 Y N -0.608 119.712 120.300 0.033 0.000 2.200 46 Y HA -0.193 4.358 4.550 0.002 0.000 0.290 46 Y C 2.104 177.965 175.900 -0.066 0.000 1.137 46 Y CA 1.566 59.646 58.100 -0.033 0.000 1.163 46 Y CB -0.699 37.696 38.460 -0.108 0.000 0.988 46 Y HN 0.171 nan 8.280 nan 0.000 0.518 47 Y N -0.802 119.562 120.300 0.107 0.000 2.145 47 Y HA -0.286 4.265 4.550 0.002 0.000 0.286 47 Y C 2.575 178.496 175.900 0.035 0.000 1.145 47 Y CA 1.292 59.410 58.100 0.029 0.000 1.148 47 Y CB -0.810 37.648 38.460 -0.003 0.000 0.981 47 Y HN 0.096 nan 8.280 nan 0.000 0.507 48 A N 0.506 123.433 122.820 0.178 0.000 1.849 48 A HA -0.241 4.080 4.320 0.002 0.000 0.217 48 A C 2.217 179.858 177.584 0.094 0.000 1.202 48 A CA 2.238 54.333 52.037 0.097 0.000 0.629 48 A CB -1.259 17.766 19.000 0.041 0.000 0.834 48 A HN 0.468 nan 8.150 nan 0.000 0.447 49 I N -0.347 120.271 120.570 0.080 0.000 2.151 49 I HA -0.276 3.895 4.170 0.002 0.000 0.243 49 I C 2.512 178.705 176.117 0.126 0.000 1.080 49 I CA 1.963 63.317 61.300 0.090 0.000 1.339 49 I CB -0.707 37.341 38.000 0.081 0.000 1.039 49 I HN 0.304 nan 8.210 nan 0.000 0.409 50 T N 0.780 115.411 114.554 0.129 0.000 2.915 50 T HA -0.013 4.338 4.350 0.002 0.000 0.269 50 T C 1.861 176.701 174.700 0.233 0.000 1.071 50 T CA 1.038 63.224 62.100 0.144 0.000 1.132 50 T CB -0.161 68.706 68.868 -0.001 0.000 0.878 50 T HN 0.271 nan 8.240 nan 0.000 0.479 51 I N 0.628 121.335 120.570 0.229 0.000 2.353 51 I HA -0.045 4.126 4.170 0.002 0.000 0.248 51 I C 2.112 178.344 176.117 0.192 0.000 1.119 51 I CA 0.933 62.405 61.300 0.286 0.000 1.417 51 I CB -0.302 37.826 38.000 0.213 0.000 1.078 51 I HN 0.191 nan 8.210 nan 0.000 0.421 52 L N -0.037 121.269 121.223 0.139 0.000 2.127 52 L HA -0.196 4.145 4.340 0.002 0.000 0.211 52 L C 2.555 179.501 176.870 0.126 0.000 1.089 52 L CA 0.876 55.778 54.840 0.103 0.000 0.757 52 L CB -0.624 41.483 42.059 0.081 0.000 0.899 52 L HN 0.107 nan 8.230 nan 0.000 0.434 53 V N 0.692 120.703 119.914 0.163 0.000 2.223 53 V HA -0.175 3.946 4.120 0.002 0.000 0.244 53 V C -0.090 176.107 176.094 0.171 0.000 1.045 53 V CA 2.332 64.733 62.300 0.169 0.000 1.000 53 V CB -1.728 30.202 31.823 0.178 0.000 0.635 53 V HN 0.381 nan 8.190 nan 0.000 0.445 54 P HA -0.082 nan 4.420 nan 0.000 0.223 54 P C 1.690 179.060 177.300 0.115 0.000 1.151 54 P CA 1.876 65.064 63.100 0.146 0.000 0.787 54 P CB -0.228 31.547 31.700 0.126 0.000 0.788 55 G N 1.149 110.017 108.800 0.113 0.000 2.433 55 G HA2 -0.246 3.715 3.960 0.002 0.000 0.216 55 G HA3 -0.246 3.715 3.960 0.002 0.000 0.216 55 G C 1.584 176.539 174.900 0.091 0.000 1.186 55 G CA 0.493 45.646 45.100 0.089 0.000 0.779 55 G HN 0.337 nan 8.290 nan 0.000 0.543 56 I N 0.720 121.345 120.570 0.091 0.000 2.315 56 I HA 0.001 4.172 4.170 0.002 0.000 0.248 56 I C 2.879 179.067 176.117 0.118 0.000 1.117 56 I CA 1.369 62.719 61.300 0.083 0.000 1.404 56 I CB -0.107 37.941 38.000 0.081 0.000 1.071 56 I HN 0.215 nan 8.210 nan 0.000 0.419 57 A N 0.325 123.235 122.820 0.150 0.000 1.933 57 A HA -0.184 4.138 4.320 0.002 0.000 0.218 57 A C 2.380 180.096 177.584 0.220 0.000 1.175 57 A CA 2.048 54.209 52.037 0.207 0.000 0.628 57 A CB -0.861 18.264 19.000 0.209 0.000 0.814 57 A HN 0.543 nan 8.150 nan 0.000 0.444 58 S N 0.134 115.919 115.700 0.142 0.000 2.359 58 S HA -0.144 4.327 4.470 0.002 0.000 0.224 58 S C 2.334 177.011 174.600 0.128 0.000 1.035 58 S CA 1.427 59.697 58.200 0.117 0.000 1.018 58 S CB -0.601 62.659 63.200 0.101 0.000 0.876 58 S HN 0.838 nan 8.310 nan 0.000 0.448 59 A N 1.682 124.568 122.820 0.111 0.000 1.883 59 A HA 0.047 4.368 4.320 0.002 0.000 0.217 59 A C 2.393 180.028 177.584 0.084 0.000 1.186 59 A CA 1.890 53.983 52.037 0.095 0.000 0.624 59 A CB -1.229 17.815 19.000 0.074 0.000 0.822 59 A HN 0.536 nan 8.150 nan 0.000 0.444 60 A N -1.522 121.345 122.820 0.077 0.000 1.877 60 A HA -0.111 4.211 4.320 0.002 0.000 0.216 60 A C 2.123 179.684 177.584 -0.038 0.000 1.186 60 A CA 1.674 53.708 52.037 -0.005 0.000 0.620 60 A CB -0.881 18.094 19.000 -0.041 0.000 0.822 60 A HN 0.573 nan 8.150 nan 0.000 0.443 61 Y N -0.917 119.370 120.300 -0.022 0.000 2.181 61 Y HA -0.160 4.391 4.550 0.002 0.000 0.288 61 Y C 2.259 178.152 175.900 -0.012 0.000 1.146 61 Y CA 1.589 59.677 58.100 -0.020 0.000 1.164 61 Y CB -0.366 38.078 38.460 -0.026 0.000 0.982 61 Y HN 0.336 nan 8.280 nan 0.000 0.515 62 L N -0.028 121.256 121.223 0.100 0.000 2.046 62 L HA -0.172 4.169 4.340 0.002 0.000 0.208 62 L C 2.328 179.218 176.870 0.033 0.000 1.077 62 L CA 2.031 56.861 54.840 -0.017 0.000 0.747 62 L CB -1.072 40.985 42.059 -0.002 0.000 0.896 62 L HN 0.144 nan 8.230 nan 0.000 0.432 63 A N -0.840 122.033 122.820 0.088 0.000 1.898 63 A HA -0.211 4.110 4.320 0.002 0.000 0.216 63 A C 2.267 179.898 177.584 0.078 0.000 1.181 63 A CA 2.045 54.151 52.037 0.116 0.000 0.620 63 A CB -0.515 18.511 19.000 0.043 0.000 0.819 63 A HN 0.527 nan 8.150 nan 0.000 0.442 64 M N -2.078 117.536 119.600 0.024 0.000 2.175 64 M HA -0.033 4.448 4.480 0.002 0.000 0.264 64 M C 2.098 178.514 176.300 0.194 0.000 1.063 64 M CA 1.376 56.744 55.300 0.112 0.000 1.119 64 M CB -0.419 32.182 32.600 0.001 0.000 1.377 64 M HN 0.534 nan 8.290 nan 0.000 0.415 65 F N 1.244 121.170 119.950 -0.041 0.000 2.046 65 F HA -0.249 4.279 4.527 0.001 0.000 0.297 65 F C 1.780 177.569 175.800 -0.018 0.000 1.123 65 F CA 1.761 59.706 58.000 -0.092 0.000 1.199 65 F CB -0.599 38.228 39.000 -0.289 0.000 0.972 65 F HN -0.035 nan 8.300 nan 0.000 0.474 66 F N 0.768 120.700 119.950 -0.029 0.000 2.408 66 F HA 0.117 4.645 4.527 0.002 0.000 0.300 66 F C 2.382 178.111 175.800 -0.118 0.000 1.090 66 F CA 1.121 59.029 58.000 -0.153 0.000 1.427 66 F CB -1.034 37.968 39.000 0.004 0.000 1.070 66 F HN 0.308 nan 8.300 nan 0.000 0.549 67 G N -0.318 108.548 108.800 0.109 0.000 2.195 67 G HA2 -0.284 3.677 3.960 0.002 0.000 0.224 67 G HA3 -0.284 3.677 3.960 0.002 0.000 0.224 67 G C 1.226 176.139 174.900 0.023 0.000 0.990 67 G CA 0.301 45.423 45.100 0.036 0.000 0.639 67 G HN 0.375 nan 8.290 nan 0.000 0.514 68 I N 1.249 121.869 120.570 0.082 0.000 2.394 68 I HA 0.087 4.259 4.170 0.002 0.000 0.251 68 I C 2.481 178.622 176.117 0.039 0.000 1.136 68 I CA 1.447 62.794 61.300 0.079 0.000 1.425 68 I CB -0.200 37.871 38.000 0.118 0.000 1.079 68 I HN 0.268 nan 8.210 nan 0.000 0.425 69 G N 0.891 109.636 108.800 -0.092 0.000 3.383 69 G HA2 0.291 4.252 3.960 0.002 0.000 0.251 69 G HA3 0.291 4.252 3.960 0.002 0.000 0.251 69 G C -0.086 174.405 174.900 -0.682 0.000 1.203 69 G CA 0.129 44.955 45.100 -0.457 0.000 0.852 69 G HN 0.129 nan 8.290 nan 0.000 0.531 70 V N -0.638 119.074 119.914 -0.336 0.000 2.841 70 V HA 0.838 4.959 4.120 0.002 0.000 0.310 70 V C -0.932 175.136 176.094 -0.045 0.000 1.090 70 V CA -0.401 61.638 62.300 -0.436 0.000 0.930 70 V CB 2.484 33.682 31.823 -1.041 0.000 1.014 70 V HN 0.090 nan 8.190 nan 0.000 0.425 71 T N 3.961 118.524 114.554 0.014 0.000 2.903 71 T HA 0.528 4.879 4.350 0.002 0.000 0.299 71 T C -1.056 173.610 174.700 -0.058 0.000 1.093 71 T CA -0.504 61.595 62.100 -0.002 0.000 1.002 71 T CB 1.705 70.559 68.868 -0.023 0.000 1.127 71 T HN 0.818 nan 8.240 nan 0.000 0.488 72 E N 2.092 122.257 120.200 -0.059 0.000 2.089 72 E HA 0.447 4.798 4.350 0.002 0.000 0.284 72 E C -0.792 175.781 176.600 -0.046 0.000 1.023 72 E CA -0.532 55.837 56.400 -0.051 0.000 0.819 72 E CB 1.300 30.974 29.700 -0.044 0.000 1.076 72 E HN 0.274 nan 8.360 nan 0.000 0.396 73 V N 3.733 123.623 119.914 -0.039 0.000 2.350 73 V HA 0.105 4.226 4.120 0.002 0.000 0.276 73 V C 0.192 176.272 176.094 -0.023 0.000 1.028 73 V CA -0.556 61.722 62.300 -0.035 0.000 0.860 73 V CB 1.195 32.998 31.823 -0.035 0.000 0.990 73 V HN 0.666 nan 8.190 nan 0.000 0.453 74 E N 4.040 124.229 120.200 -0.019 0.000 2.152 74 E HA 0.358 4.709 4.350 0.002 0.000 0.285 74 E C -0.572 176.029 176.600 0.000 0.000 1.043 74 E CA -0.681 55.714 56.400 -0.009 0.000 0.839 74 E CB 1.240 30.934 29.700 -0.010 0.000 1.069 74 E HN 0.571 nan 8.360 nan 0.000 0.399 75 L N 4.096 125.324 121.223 0.007 0.000 2.472 75 L HA 0.218 4.560 4.340 0.002 0.000 0.260 75 L C 1.245 178.129 176.870 0.024 0.000 1.209 75 L CA 0.736 55.589 54.840 0.020 0.000 0.817 75 L CB 0.912 42.986 42.059 0.026 0.000 1.106 75 L HN 0.779 nan 8.230 nan 0.000 0.479 76 A N 0.894 123.735 122.820 0.034 0.000 1.978 76 A HA -0.181 4.140 4.320 0.002 0.000 0.220 76 A C 2.005 179.605 177.584 0.027 0.000 1.170 76 A CA 1.997 54.054 52.037 0.032 0.000 0.636 76 A CB -1.056 17.969 19.000 0.043 0.000 0.810 76 A HN 0.915 nan 8.150 nan 0.000 0.448 77 S N -2.222 113.495 115.700 0.029 0.000 2.561 77 S HA 0.356 4.828 4.470 0.002 0.000 0.225 77 S C 1.460 176.070 174.600 0.017 0.000 0.977 77 S CA 1.084 59.299 58.200 0.024 0.000 0.926 77 S CB -0.233 62.983 63.200 0.028 0.000 0.769 77 S HN 1.916 nan 8.310 nan 0.000 0.533 78 G N 0.375 109.184 108.800 0.014 0.000 2.194 78 G HA2 -0.229 3.732 3.960 0.002 0.000 0.236 78 G HA3 -0.229 3.732 3.960 0.002 0.000 0.236 78 G C 0.158 175.062 174.900 0.007 0.000 0.987 78 G CA 0.067 45.172 45.100 0.009 0.000 0.635 78 G HN 0.599 nan 8.290 nan 0.000 0.520 79 T N 0.942 115.502 114.554 0.010 0.000 2.870 79 T HA 0.428 4.779 4.350 0.002 0.000 0.300 79 T C 0.232 174.933 174.700 0.003 0.000 0.989 79 T CA 0.514 62.618 62.100 0.008 0.000 1.139 79 T CB 2.282 71.157 68.868 0.012 0.000 0.920 79 T HN 0.899 nan 8.240 nan 0.000 0.537 80 V N 6.124 126.038 119.914 -0.001 0.000 2.370 80 V HA 0.519 4.640 4.120 0.002 0.000 0.279 80 V C -1.002 175.087 176.094 -0.008 0.000 1.029 80 V CA -0.756 61.540 62.300 -0.007 0.000 0.870 80 V CB 0.732 32.550 31.823 -0.009 0.000 0.984 80 V HN 0.583 nan 8.190 nan 0.000 0.451 81 L N 5.780 126.994 121.223 -0.014 0.000 2.331 81 L HA 0.623 4.964 4.340 0.002 0.000 0.275 81 L C 0.032 176.891 176.870 -0.019 0.000 1.022 81 L CA -0.157 54.674 54.840 -0.015 0.000 0.812 81 L CB 1.653 43.693 42.059 -0.030 0.000 1.257 81 L HN 0.548 nan 8.230 nan 0.000 0.435 82 D N 3.216 123.612 120.400 -0.006 0.000 2.443 82 D HA 0.276 4.917 4.640 0.002 0.000 0.221 82 D C -0.352 175.936 176.300 -0.021 0.000 1.097 82 D CA -0.211 53.765 54.000 -0.040 0.000 0.865 82 D CB 1.284 42.073 40.800 -0.019 0.000 1.034 82 D HN 0.135 nan 8.370 nan 0.000 0.511 83 I N 2.944 123.488 120.570 -0.043 0.000 2.312 83 I HA 0.060 4.231 4.170 0.002 0.000 0.291 83 I C 0.106 176.218 176.117 -0.010 0.000 1.031 83 I CA -0.570 60.748 61.300 0.031 0.000 1.293 83 I CB -0.023 38.007 38.000 0.050 0.000 1.403 83 I HN 0.210 nan 8.210 nan 0.000 0.484 84 Y N 7.079 127.372 120.300 -0.011 0.000 2.636 84 Y HA -0.002 4.549 4.550 0.002 0.000 0.334 84 Y C 1.348 177.152 175.900 -0.160 0.000 1.286 84 Y CA -0.333 57.674 58.100 -0.155 0.000 1.688 84 Y CB -0.347 37.974 38.460 -0.231 0.000 1.662 84 Y HN 0.527 nan 8.280 nan 0.000 0.465 85 Y N -0.401 119.922 120.300 0.039 0.000 2.333 85 Y HA -0.177 4.374 4.550 0.002 0.000 0.290 85 Y C 1.924 177.857 175.900 0.055 0.000 1.144 85 Y CA 0.801 58.972 58.100 0.118 0.000 1.228 85 Y CB -0.733 37.717 38.460 -0.016 0.000 0.985 85 Y HN 0.377 nan 8.280 nan 0.000 0.542 86 A N 1.678 124.069 122.820 -0.716 0.000 1.986 86 A HA -0.243 4.079 4.320 0.002 0.000 0.220 86 A C 2.300 179.616 177.584 -0.446 0.000 1.171 86 A CA 1.808 53.541 52.037 -0.506 0.000 0.640 86 A CB -0.713 17.977 19.000 -0.517 0.000 0.811 86 A HN 0.609 nan 8.150 nan 0.000 0.451 87 R N -1.659 118.440 120.500 -0.668 0.000 2.083 87 R HA -0.201 4.140 4.340 0.002 0.000 0.237 87 R C 1.997 177.353 176.300 -1.574 0.000 1.137 87 R CA 1.982 57.321 56.100 -1.268 0.000 0.951 87 R CB -0.631 28.637 30.300 -1.720 0.000 0.851 87 R HN 0.702 nan 8.270 nan 0.000 0.434 88 Y N 0.528 120.315 120.300 -0.854 0.000 2.224 88 Y HA -0.174 4.377 4.550 0.002 0.000 0.289 88 Y C 2.610 178.369 175.900 -0.235 0.000 1.146 88 Y CA 1.034 58.864 58.100 -0.451 0.000 1.182 88 Y CB -0.564 37.779 38.460 -0.195 0.000 0.983 88 Y HN 0.136 nan 8.280 nan 0.000 0.524 89 A N -0.017 122.780 122.820 -0.039 0.000 1.902 89 A HA -0.240 4.081 4.320 0.002 0.000 0.217 89 A C 2.112 179.752 177.584 0.093 0.000 1.181 89 A CA 1.926 54.002 52.037 0.065 0.000 0.623 89 A CB -0.833 18.230 19.000 0.105 0.000 0.818 89 A HN 0.472 nan 8.150 nan 0.000 0.443 90 D N -0.873 119.483 120.400 -0.074 0.000 2.087 90 D HA -0.205 4.436 4.640 0.002 0.000 0.192 90 D C 1.813 178.200 176.300 0.145 0.000 0.993 90 D CA 1.590 55.595 54.000 0.009 0.000 0.828 90 D CB -0.352 40.347 40.800 -0.168 0.000 0.968 90 D HN 0.557 nan 8.370 nan 0.000 0.448 91 W N 0.895 122.143 121.300 -0.087 0.000 2.342 91 W HA -0.115 4.546 4.660 0.001 0.000 0.297 91 W C 2.397 178.822 176.519 -0.156 0.000 1.213 91 W CA 0.029 57.268 57.345 -0.177 0.000 1.251 91 W CB -1.599 27.686 29.460 -0.292 0.000 1.136 91 W HN 0.127 nan 8.180 nan 0.000 0.526 92 L N -0.561 120.677 121.223 0.025 0.000 2.129 92 L HA -0.220 4.121 4.340 0.002 0.000 0.212 92 L C 1.986 178.620 176.870 -0.393 0.000 1.087 92 L CA 2.016 56.711 54.840 -0.242 0.000 0.757 92 L CB -0.842 40.943 42.059 -0.457 0.000 0.896 92 L HN -0.173 nan 8.230 nan 0.000 0.434 93 F N -1.629 118.365 119.950 0.074 0.000 2.500 93 F HA 0.046 4.574 4.527 0.002 0.000 0.285 93 F C 2.523 178.365 175.800 0.070 0.000 1.088 93 F CA 1.000 59.040 58.000 0.066 0.000 1.432 93 F CB -1.221 37.813 39.000 0.058 0.000 1.131 93 F HN 0.111 nan 8.300 nan 0.000 0.582 94 T N -2.218 112.480 114.554 0.240 0.000 2.737 94 T HA -0.177 4.174 4.350 0.002 0.000 0.265 94 T C 2.082 176.829 174.700 0.079 0.000 1.038 94 T CA 1.858 64.050 62.100 0.155 0.000 1.144 94 T CB -1.298 67.659 68.868 0.148 0.000 0.866 94 T HN 0.324 nan 8.240 nan 0.000 0.434 95 T N 0.970 115.523 114.554 -0.001 0.000 2.720 95 T HA -0.028 4.323 4.350 0.002 0.000 0.268 95 T C -0.535 174.286 174.700 0.203 0.000 1.037 95 T CA 1.134 63.238 62.100 0.007 0.000 1.144 95 T CB -1.816 66.927 68.868 -0.207 0.000 0.864 95 T HN 0.346 nan 8.240 nan 0.000 0.444 96 P HA 0.096 nan 4.420 nan 0.000 0.217 96 P C 1.725 179.105 177.300 0.134 0.000 1.150 96 P CA 0.688 63.867 63.100 0.132 0.000 0.832 96 P CB -0.233 31.522 31.700 0.092 0.000 0.787 97 L N -1.430 119.874 121.223 0.135 0.000 2.017 97 L HA -0.153 4.188 4.340 0.002 0.000 0.208 97 L C 2.291 179.228 176.870 0.112 0.000 1.073 97 L CA 1.151 56.066 54.840 0.125 0.000 0.745 97 L CB -1.007 41.132 42.059 0.133 0.000 0.894 97 L HN -0.010 nan 8.230 nan 0.000 0.432 98 L N -0.731 120.544 121.223 0.086 0.000 2.046 98 L HA -0.226 4.116 4.340 0.002 0.000 0.208 98 L C 2.585 179.481 176.870 0.044 0.000 1.077 98 L CA 1.616 56.437 54.840 -0.032 0.000 0.747 98 L CB -1.155 40.860 42.059 -0.073 0.000 0.896 98 L HN 0.249 nan 8.230 nan 0.000 0.432 99 L N -0.731 120.560 121.223 0.113 0.000 2.079 99 L HA -0.211 4.130 4.340 0.002 0.000 0.210 99 L C 2.474 179.413 176.870 0.115 0.000 1.081 99 L CA 1.266 56.159 54.840 0.088 0.000 0.752 99 L CB -1.074 41.060 42.059 0.125 0.000 0.896 99 L HN 0.180 nan 8.230 nan 0.000 0.433 100 L N -0.732 120.563 121.223 0.119 0.000 2.083 100 L HA -0.206 4.135 4.340 0.002 0.000 0.209 100 L C 2.125 179.085 176.870 0.151 0.000 1.083 100 L CA 1.736 56.643 54.840 0.111 0.000 0.752 100 L CB -0.830 41.283 42.059 0.090 0.000 0.899 100 L HN 0.273 nan 8.230 nan 0.000 0.433 101 D N -0.595 119.931 120.400 0.210 0.000 2.117 101 D HA -0.177 4.464 4.640 0.002 0.000 0.197 101 D C 2.277 178.800 176.300 0.371 0.000 0.987 101 D CA 1.576 55.781 54.000 0.342 0.000 0.829 101 D CB -0.059 41.015 40.800 0.457 0.000 0.961 101 D HN 0.382 nan 8.370 nan 0.000 0.460 102 L N 0.490 121.897 121.223 0.306 0.000 2.093 102 L HA -0.093 4.248 4.340 0.002 0.000 0.208 102 L C 2.591 179.677 176.870 0.359 0.000 1.085 102 L CA 0.912 55.942 54.840 0.318 0.000 0.755 102 L CB -0.411 41.755 42.059 0.178 0.000 0.904 102 L HN -0.050 nan 8.230 nan 0.000 0.435 103 A N 0.244 123.204 122.820 0.233 0.000 1.877 103 A HA -0.183 4.138 4.320 0.002 0.000 0.216 103 A C 2.151 179.816 177.584 0.135 0.000 1.186 103 A CA 1.495 53.628 52.037 0.160 0.000 0.620 103 A CB -0.598 18.465 19.000 0.103 0.000 0.822 103 A HN 0.241 nan 8.150 nan 0.000 0.443 104 L N -1.072 120.238 121.223 0.145 0.000 2.046 104 L HA -0.141 4.201 4.340 0.002 0.000 0.208 104 L C 2.371 179.371 176.870 0.216 0.000 1.077 104 L CA 1.332 56.234 54.840 0.103 0.000 0.747 104 L CB -1.012 41.015 42.059 -0.052 0.000 0.896 104 L HN 0.339 nan 8.230 nan 0.000 0.432 105 L N -0.622 120.812 121.223 0.351 0.000 2.083 105 L HA -0.143 4.199 4.340 0.002 0.000 0.209 105 L C 2.423 179.361 176.870 0.113 0.000 1.083 105 L CA 1.972 56.990 54.840 0.297 0.000 0.752 105 L CB -0.981 41.282 42.059 0.341 0.000 0.899 105 L HN 0.255 nan 8.230 nan 0.000 0.433 106 A N -2.253 120.592 122.820 0.042 0.000 2.021 106 A HA -0.033 4.288 4.320 0.002 0.000 0.216 106 A C 1.011 178.540 177.584 -0.092 0.000 1.163 106 A CA 0.395 52.319 52.037 -0.188 0.000 0.676 106 A CB -0.049 18.785 19.000 -0.276 0.000 0.818 106 A HN 0.319 nan 8.150 nan 0.000 0.453 107 K N -0.886 119.506 120.400 -0.013 0.000 3.161 107 K HA -0.112 4.209 4.320 0.002 0.000 0.270 107 K C -0.011 176.574 176.600 -0.025 0.000 1.115 107 K CA 0.893 57.173 56.287 -0.012 0.000 0.789 107 K CB -2.812 29.676 32.500 -0.019 0.000 1.256 107 K HN 0.882 nan 8.250 nan 0.000 0.492 108 V N -0.846 119.057 119.914 -0.017 0.000 2.785 108 V HA 0.427 4.548 4.120 0.002 0.000 0.300 108 V C 0.932 177.020 176.094 -0.010 0.000 1.062 108 V CA -0.760 61.530 62.300 -0.018 0.000 1.029 108 V CB 1.313 33.130 31.823 -0.009 0.000 1.024 108 V HN 0.318 nan 8.190 nan 0.000 0.477 109 D N 3.282 123.674 120.400 -0.013 0.000 2.362 109 D HA 0.008 4.649 4.640 0.002 0.000 0.238 109 D C 1.354 177.648 176.300 -0.011 0.000 1.212 109 D CA -0.208 53.785 54.000 -0.012 0.000 0.902 109 D CB 0.447 41.239 40.800 -0.014 0.000 1.180 109 D HN 0.653 nan 8.370 nan 0.000 0.445 110 R N 1.204 121.698 120.500 -0.011 0.000 2.152 110 R HA -0.111 4.230 4.340 0.002 0.000 0.232 110 R C 1.537 177.828 176.300 -0.014 0.000 1.117 110 R CA 1.216 57.311 56.100 -0.009 0.000 0.981 110 R CB -1.752 28.544 30.300 -0.008 0.000 0.870 110 R HN 0.423 nan 8.270 nan 0.000 0.451 111 V N 1.714 121.615 119.914 -0.021 0.000 2.427 111 V HA -0.163 3.959 4.120 0.002 0.000 0.248 111 V C 2.268 178.332 176.094 -0.050 0.000 1.051 111 V CA 2.249 64.529 62.300 -0.032 0.000 1.048 111 V CB -0.880 30.923 31.823 -0.033 0.000 0.666 111 V HN 0.357 nan 8.190 nan 0.000 0.456 112 T N 0.493 115.019 114.554 -0.046 0.000 2.746 112 T HA -0.080 4.271 4.350 0.002 0.000 0.267 112 T C 1.846 176.524 174.700 -0.037 0.000 1.039 112 T CA 1.653 63.716 62.100 -0.061 0.000 1.142 112 T CB -0.258 68.593 68.868 -0.029 0.000 0.866 112 T HN 0.357 nan 8.240 nan 0.000 0.444 113 I N 1.122 121.686 120.570 -0.010 0.000 2.252 113 I HA -0.072 4.099 4.170 0.002 0.000 0.245 113 I C 2.917 179.038 176.117 0.007 0.000 1.102 113 I CA 1.219 62.525 61.300 0.012 0.000 1.385 113 I CB -0.739 37.272 38.000 0.017 0.000 1.064 113 I HN 0.304 nan 8.210 nan 0.000 0.414 114 G N 0.275 109.070 108.800 -0.008 0.000 2.418 114 G HA2 -0.228 3.733 3.960 0.002 0.000 0.217 114 G HA3 -0.228 3.733 3.960 0.002 0.000 0.217 114 G C 1.660 176.549 174.900 -0.019 0.000 1.158 114 G CA 1.407 46.502 45.100 -0.008 0.000 0.771 114 G HN 0.266 nan 8.290 nan 0.000 0.545 115 T N 1.396 115.920 114.554 -0.051 0.000 2.684 115 T HA -0.064 4.287 4.350 0.002 0.000 0.267 115 T C 2.428 177.110 174.700 -0.031 0.000 1.036 115 T CA 1.046 63.097 62.100 -0.081 0.000 1.148 115 T CB -0.256 68.495 68.868 -0.196 0.000 0.863 115 T HN 0.144 nan 8.240 nan 0.000 0.436 116 L N -0.048 121.172 121.223 -0.005 0.000 2.012 116 L HA -0.116 4.225 4.340 0.002 0.000 0.210 116 L C 2.450 179.370 176.870 0.083 0.000 1.073 116 L CA 1.129 56.009 54.840 0.067 0.000 0.748 116 L CB -0.564 41.542 42.059 0.080 0.000 0.891 116 L HN 0.218 nan 8.230 nan 0.000 0.431 117 I N 0.201 120.807 120.570 0.060 0.000 2.226 117 I HA -0.181 3.990 4.170 0.002 0.000 0.245 117 I C 2.561 178.704 176.117 0.043 0.000 1.100 117 I CA 1.635 62.970 61.300 0.058 0.000 1.374 117 I CB -1.115 36.913 38.000 0.046 0.000 1.057 117 I HN 0.166 nan 8.210 nan 0.000 0.413 118 G N -0.179 108.637 108.800 0.027 0.000 2.433 118 G HA2 -0.183 3.778 3.960 0.002 0.000 0.216 118 G HA3 -0.183 3.778 3.960 0.002 0.000 0.216 118 G C 1.765 176.685 174.900 0.033 0.000 1.186 118 G CA 1.146 46.256 45.100 0.016 0.000 0.779 118 G HN 0.288 nan 8.290 nan 0.000 0.543 119 V N 1.222 121.166 119.914 0.051 0.000 2.358 119 V HA -0.165 3.956 4.120 0.002 0.000 0.246 119 V C 2.416 178.585 176.094 0.125 0.000 1.047 119 V CA 2.309 64.660 62.300 0.086 0.000 1.035 119 V CB -0.514 31.383 31.823 0.122 0.000 0.658 119 V HN 0.507 nan 8.190 nan 0.000 0.452 120 D N 0.430 120.912 120.400 0.137 0.000 2.104 120 D HA -0.193 4.448 4.640 0.002 0.000 0.194 120 D C 2.130 178.479 176.300 0.082 0.000 0.994 120 D CA 1.669 55.761 54.000 0.153 0.000 0.830 120 D CB -0.191 40.712 40.800 0.172 0.000 0.959 120 D HN 0.363 nan 8.370 nan 0.000 0.452 121 A N -0.057 122.788 122.820 0.041 0.000 1.908 121 A HA -0.138 4.183 4.320 0.002 0.000 0.218 121 A C 2.167 179.747 177.584 -0.007 0.000 1.181 121 A CA 1.469 53.500 52.037 -0.011 0.000 0.627 121 A CB -0.960 18.017 19.000 -0.038 0.000 0.818 121 A HN 0.420 nan 8.150 nan 0.000 0.445 122 L N -0.748 120.489 121.223 0.023 0.000 2.083 122 L HA -0.119 4.222 4.340 0.002 0.000 0.209 122 L C 2.438 179.326 176.870 0.030 0.000 1.083 122 L CA 2.398 57.254 54.840 0.027 0.000 0.752 122 L CB -0.468 41.643 42.059 0.088 0.000 0.899 122 L HN 0.562 nan 8.230 nan 0.000 0.433 123 M N -1.402 118.241 119.600 0.072 0.000 2.086 123 M HA -0.222 4.259 4.480 0.002 0.000 0.261 123 M C 2.010 178.321 176.300 0.017 0.000 1.067 123 M CA 1.851 57.191 55.300 0.067 0.000 1.116 123 M CB -0.081 32.581 32.600 0.103 0.000 1.348 123 M HN 0.229 nan 8.290 nan 0.000 0.407 124 I N 0.002 120.591 120.570 0.032 0.000 2.202 124 I HA -0.200 3.971 4.170 0.002 0.000 0.242 124 I C 2.485 178.639 176.117 0.062 0.000 1.091 124 I CA 1.066 62.430 61.300 0.108 0.000 1.368 124 I CB -1.629 36.437 38.000 0.109 0.000 1.058 124 I HN 0.202 nan 8.210 nan 0.000 0.410 125 V N 1.447 121.333 119.914 -0.047 0.000 2.287 125 V HA -0.293 3.828 4.120 0.002 0.000 0.248 125 V C 2.757 178.684 176.094 -0.278 0.000 1.053 125 V CA 2.587 64.797 62.300 -0.150 0.000 1.027 125 V CB -1.450 30.274 31.823 -0.164 0.000 0.646 125 V HN 0.584 nan 8.190 nan 0.000 0.447 126 T N -1.255 113.130 114.554 -0.281 0.000 2.833 126 T HA -0.100 4.251 4.350 0.002 0.000 0.269 126 T C 1.968 176.499 174.700 -0.282 0.000 1.054 126 T CA 1.427 63.288 62.100 -0.398 0.000 1.135 126 T CB -0.864 67.807 68.868 -0.328 0.000 0.869 126 T HN 0.497 nan 8.240 nan 0.000 0.466 127 G N 1.492 110.204 108.800 -0.146 0.000 2.422 127 G HA2 -0.082 3.879 3.960 0.002 0.000 0.218 127 G HA3 -0.082 3.879 3.960 0.002 0.000 0.218 127 G C 1.444 176.201 174.900 -0.238 0.000 1.146 127 G CA 0.927 45.973 45.100 -0.089 0.000 0.769 127 G HN 0.492 nan 8.290 nan 0.000 0.547 128 L N 0.713 121.662 121.223 -0.457 0.000 2.056 128 L HA 0.151 4.492 4.340 0.002 0.000 0.207 128 L C 2.618 179.147 176.870 -0.568 0.000 1.078 128 L CA 1.229 55.544 54.840 -0.876 0.000 0.749 128 L CB -0.383 41.323 42.059 -0.588 0.000 0.901 128 L HN 0.261 nan 8.230 nan 0.000 0.433 129 I N -0.291 119.928 120.570 -0.586 0.000 2.226 129 I HA -0.221 3.950 4.170 0.002 0.000 0.245 129 I C 2.478 178.257 176.117 -0.564 0.000 1.100 129 I CA 1.354 62.213 61.300 -0.734 0.000 1.374 129 I CB -1.198 35.977 38.000 -1.375 0.000 1.057 129 I HN 0.431 nan 8.210 nan 0.000 0.413 130 G N 0.477 109.049 108.800 -0.381 0.000 2.422 130 G HA2 -0.211 3.750 3.960 0.002 0.000 0.218 130 G HA3 -0.211 3.750 3.960 0.002 0.000 0.218 130 G C 1.849 176.909 174.900 0.266 0.000 1.146 130 G CA 0.789 45.966 45.100 0.128 0.000 0.769 130 G HN 0.497 nan 8.290 nan 0.000 0.547 131 A N 0.322 123.262 122.820 0.200 0.000 1.969 131 A HA 0.201 4.522 4.320 0.002 0.000 0.218 131 A C 2.155 179.750 177.584 0.019 0.000 1.169 131 A CA 0.907 53.076 52.037 0.220 0.000 0.635 131 A CB -0.211 18.807 19.000 0.030 0.000 0.810 131 A HN 0.361 nan 8.150 nan 0.000 0.445 132 L N -0.022 121.151 121.223 -0.084 0.000 2.628 132 L HA 0.144 4.485 4.340 0.002 0.000 0.229 132 L C 0.403 177.244 176.870 -0.048 0.000 1.137 132 L CA -0.410 54.375 54.840 -0.092 0.000 0.909 132 L CB 0.123 42.084 42.059 -0.163 0.000 1.137 132 L HN 0.089 nan 8.230 nan 0.000 0.470 133 S N 0.071 115.777 115.700 0.010 0.000 2.585 133 S HA 0.069 4.540 4.470 0.002 0.000 0.273 133 S C 1.082 175.722 174.600 0.066 0.000 1.339 133 S CA -0.259 57.985 58.200 0.073 0.000 1.028 133 S CB 1.856 65.178 63.200 0.203 0.000 0.906 133 S HN 0.208 nan 8.310 nan 0.000 0.528 134 K N 0.462 120.905 120.400 0.072 0.000 2.348 134 K HA 0.128 4.449 4.320 0.002 0.000 0.194 134 K C 0.004 176.650 176.600 0.077 0.000 1.052 134 K CA 0.477 56.798 56.287 0.057 0.000 1.004 134 K CB 0.347 32.871 32.500 0.040 0.000 0.873 134 K HN 0.533 nan 8.250 nan 0.000 0.523 135 T N 2.471 117.089 114.554 0.107 0.000 2.867 135 T HA 0.179 4.530 4.350 0.002 0.000 0.282 135 T C -2.102 172.697 174.700 0.164 0.000 1.000 135 T CA -1.779 60.393 62.100 0.120 0.000 1.042 135 T CB 1.786 70.723 68.868 0.114 0.000 0.973 135 T HN 0.022 nan 8.240 nan 0.000 0.465 136 P HA -0.074 nan 4.420 nan 0.000 0.217 136 P C 1.723 179.241 177.300 0.363 0.000 1.151 136 P CA 0.556 63.844 63.100 0.315 0.000 0.828 136 P CB 0.153 32.017 31.700 0.272 0.000 0.788 137 L N 0.353 121.710 121.223 0.223 0.000 2.012 137 L HA -0.114 4.227 4.340 0.002 0.000 0.210 137 L C 2.479 179.455 176.870 0.177 0.000 1.073 137 L CA 2.396 57.343 54.840 0.178 0.000 0.748 137 L CB -1.527 40.596 42.059 0.106 0.000 0.891 137 L HN -0.075 nan 8.230 nan 0.000 0.431 138 A N -0.429 122.496 122.820 0.175 0.000 1.872 138 A HA -0.156 4.165 4.320 0.002 0.000 0.214 138 A C 2.394 180.167 177.584 0.316 0.000 1.187 138 A CA 1.530 53.681 52.037 0.190 0.000 0.614 138 A CB -0.544 18.613 19.000 0.262 0.000 0.826 138 A HN 0.499 nan 8.150 nan 0.000 0.442 139 R N -1.693 118.986 120.500 0.298 0.000 2.103 139 R HA -0.188 4.153 4.340 0.002 0.000 0.242 139 R C 1.905 178.330 176.300 0.209 0.000 1.142 139 R CA 2.057 58.314 56.100 0.262 0.000 0.960 139 R CB -0.501 29.837 30.300 0.064 0.000 0.858 139 R HN 0.699 nan 8.270 nan 0.000 0.439 140 Y N -0.389 120.112 120.300 0.334 0.000 2.475 140 Y HA -0.027 4.524 4.550 0.002 0.000 0.289 140 Y C 2.499 178.586 175.900 0.312 0.000 1.121 140 Y CA 0.862 59.160 58.100 0.331 0.000 1.257 140 Y CB -0.023 38.556 38.460 0.198 0.000 1.026 140 Y HN -0.008 nan 8.280 nan 0.000 0.555 141 T N -0.923 113.801 114.554 0.283 0.000 2.777 141 T HA -0.202 4.149 4.350 0.002 0.000 0.266 141 T C 1.398 176.152 174.700 0.089 0.000 1.040 141 T CA 1.577 63.737 62.100 0.100 0.000 1.141 141 T CB -0.423 68.371 68.868 -0.124 0.000 0.868 141 T HN 0.461 nan 8.240 nan 0.000 0.444 142 W N -0.188 121.240 121.300 0.214 0.000 2.388 142 W HA 0.031 4.692 4.660 0.002 0.000 0.294 142 W C 2.181 178.749 176.519 0.081 0.000 1.212 142 W CA -0.184 57.230 57.345 0.114 0.000 1.271 142 W CB -0.389 29.074 29.460 0.006 0.000 1.126 142 W HN 0.343 nan 8.180 nan 0.000 0.535 143 W N 0.557 121.924 121.300 0.111 0.000 2.335 143 W HA -0.229 4.432 4.660 0.002 0.000 0.311 143 W C 2.252 178.820 176.519 0.082 0.000 1.213 143 W CA 1.871 59.160 57.345 -0.092 0.000 1.274 143 W CB -0.773 28.621 29.460 -0.111 0.000 1.148 143 W HN -0.197 nan 8.180 nan 0.000 0.498 144 L N -0.285 121.159 121.223 0.368 0.000 2.046 144 L HA -0.192 4.149 4.340 0.002 0.000 0.208 144 L C 2.586 179.503 176.870 0.079 0.000 1.077 144 L CA 1.779 56.720 54.840 0.168 0.000 0.747 144 L CB -0.795 41.447 42.059 0.305 0.000 0.896 144 L HN 0.145 nan 8.230 nan 0.000 0.432 145 F N -0.603 119.349 119.950 0.004 0.000 2.095 145 F HA -0.332 4.197 4.527 0.002 0.000 0.298 145 F C 2.868 178.680 175.800 0.020 0.000 1.104 145 F CA 1.635 59.650 58.000 0.025 0.000 1.232 145 F CB -0.024 39.019 39.000 0.071 0.000 0.987 145 F HN 0.118 nan 8.300 nan 0.000 0.475 146 S N -0.745 115.133 115.700 0.297 0.000 2.383 146 S HA -0.183 4.288 4.470 0.002 0.000 0.227 146 S C 1.898 176.500 174.600 0.004 0.000 1.026 146 S CA 1.907 60.170 58.200 0.104 0.000 0.981 146 S CB -0.606 62.539 63.200 -0.092 0.000 0.818 146 S HN 0.487 nan 8.310 nan 0.000 0.472 147 T N 3.045 117.469 114.554 -0.216 0.000 2.746 147 T HA -0.038 4.313 4.350 0.002 0.000 0.267 147 T C 1.713 176.437 174.700 0.039 0.000 1.039 147 T CA 1.385 63.351 62.100 -0.225 0.000 1.142 147 T CB -0.288 68.198 68.868 -0.637 0.000 0.866 147 T HN 0.323 nan 8.240 nan 0.000 0.444 148 I N 1.841 122.446 120.570 0.059 0.000 2.163 148 I HA -0.161 4.010 4.170 0.002 0.000 0.243 148 I C 2.930 179.237 176.117 0.316 0.000 1.085 148 I CA 1.279 62.664 61.300 0.142 0.000 1.347 148 I CB -1.743 36.325 38.000 0.112 0.000 1.044 148 I HN 0.190 nan 8.210 nan 0.000 0.408 149 A N 0.688 123.695 122.820 0.312 0.000 1.908 149 A HA -0.274 4.047 4.320 0.002 0.000 0.218 149 A C 2.289 180.103 177.584 0.384 0.000 1.181 149 A CA 1.556 53.801 52.037 0.346 0.000 0.627 149 A CB -1.147 18.018 19.000 0.275 0.000 0.818 149 A HN 0.381 nan 8.150 nan 0.000 0.445 150 F N 0.298 120.329 119.950 0.135 0.000 2.161 150 F HA -0.145 4.384 4.527 0.002 0.000 0.300 150 F C 1.853 177.722 175.800 0.115 0.000 1.089 150 F CA 1.363 59.430 58.000 0.112 0.000 1.282 150 F CB -0.501 38.520 39.000 0.034 0.000 1.010 150 F HN 0.216 nan 8.300 nan 0.000 0.485 151 L N -1.177 120.055 121.223 0.015 0.000 2.017 151 L HA -0.248 4.093 4.340 0.002 0.000 0.208 151 L C 2.438 179.216 176.870 -0.154 0.000 1.073 151 L CA 1.578 56.306 54.840 -0.187 0.000 0.745 151 L CB -0.612 41.339 42.059 -0.181 0.000 0.894 151 L HN 0.065 nan 8.230 nan 0.000 0.432 152 F N -1.157 118.787 119.950 -0.010 0.000 2.134 152 F HA -0.234 4.294 4.527 0.002 0.000 0.299 152 F C 2.313 178.219 175.800 0.175 0.000 1.097 152 F CA 1.485 59.519 58.000 0.058 0.000 1.264 152 F CB -0.724 38.372 39.000 0.161 0.000 1.001 152 F HN -0.137 nan 8.300 nan 0.000 0.479 153 V N 0.368 120.477 119.914 0.325 0.000 2.255 153 V HA -0.319 3.802 4.120 0.002 0.000 0.247 153 V C 2.382 178.522 176.094 0.076 0.000 1.051 153 V CA 1.861 64.312 62.300 0.251 0.000 1.018 153 V CB -0.766 31.225 31.823 0.281 0.000 0.641 153 V HN 0.303 nan 8.190 nan 0.000 0.445 154 L N -1.392 119.745 121.223 -0.143 0.000 2.083 154 L HA -0.225 4.116 4.340 0.002 0.000 0.209 154 L C 2.474 179.257 176.870 -0.145 0.000 1.083 154 L CA 2.083 56.779 54.840 -0.240 0.000 0.752 154 L CB -0.727 41.059 42.059 -0.455 0.000 0.899 154 L HN 0.440 nan 8.230 nan 0.000 0.433 155 Y N -0.016 120.133 120.300 -0.252 0.000 2.097 155 Y HA -0.344 4.207 4.550 0.002 0.000 0.282 155 Y C 2.451 178.189 175.900 -0.270 0.000 1.152 155 Y CA 1.807 59.712 58.100 -0.325 0.000 1.136 155 Y CB -0.473 37.672 38.460 -0.525 0.000 0.975 155 Y HN 0.026 nan 8.280 nan 0.000 0.498 156 Y N -0.665 119.672 120.300 0.063 0.000 2.421 156 Y HA -0.159 4.392 4.550 0.002 0.000 0.292 156 Y C 2.173 178.040 175.900 -0.054 0.000 1.136 156 Y CA 1.094 59.193 58.100 -0.002 0.000 1.255 156 Y CB -0.661 37.887 38.460 0.147 0.000 0.991 156 Y HN 0.294 nan 8.280 nan 0.000 0.552 157 L N -0.200 121.063 121.223 0.067 0.000 2.072 157 L HA -0.107 4.234 4.340 0.002 0.000 0.205 157 L C 1.640 178.528 176.870 0.030 0.000 1.079 157 L CA 1.799 56.669 54.840 0.051 0.000 0.752 157 L CB -0.647 41.382 42.059 -0.050 0.000 0.906 157 L HN 0.187 nan 8.230 nan 0.000 0.436 158 L N -1.130 120.033 121.223 -0.099 0.000 2.554 158 L HA 0.036 4.377 4.340 0.002 0.000 0.226 158 L C 1.757 178.528 176.870 -0.164 0.000 1.137 158 L CA 0.848 55.621 54.840 -0.112 0.000 0.863 158 L CB -0.886 41.076 42.059 -0.162 0.000 0.985 158 L HN 0.513 nan 8.230 nan 0.000 0.451 159 T N -6.319 108.090 114.554 -0.241 0.000 3.478 159 T HA 0.085 4.436 4.350 0.002 0.000 0.223 159 T C 1.855 176.492 174.700 -0.106 0.000 0.958 159 T CA 0.528 62.477 62.100 -0.250 0.000 1.324 159 T CB -0.193 68.364 68.868 -0.520 0.000 1.262 159 T HN -0.039 nan 8.240 nan 0.000 0.379 160 S N 2.115 117.795 115.700 -0.034 0.000 2.351 160 S HA 0.008 4.479 4.470 0.002 0.000 0.220 160 S C 2.100 176.697 174.600 -0.005 0.000 1.035 160 S CA 1.273 59.495 58.200 0.038 0.000 1.031 160 S CB -0.692 62.600 63.200 0.153 0.000 0.928 160 S HN 0.275 nan 8.310 nan 0.000 0.433 161 L N 1.225 122.468 121.223 0.033 0.000 2.056 161 L HA 0.003 4.344 4.340 0.002 0.000 0.207 161 L C 2.625 179.356 176.870 -0.231 0.000 1.078 161 L CA 1.476 56.310 54.840 -0.010 0.000 0.749 161 L CB -1.184 41.018 42.059 0.237 0.000 0.901 161 L HN 0.317 nan 8.230 nan 0.000 0.433 162 R N 0.144 120.619 120.500 -0.042 0.000 2.080 162 R HA -0.170 4.171 4.340 0.002 0.000 0.236 162 R C 2.560 178.751 176.300 -0.181 0.000 1.137 162 R CA 2.009 58.071 56.100 -0.063 0.000 0.943 162 R CB -0.039 30.308 30.300 0.079 0.000 0.846 162 R HN 0.506 nan 8.270 nan 0.000 0.431 163 S N 0.045 115.671 115.700 -0.122 0.000 2.382 163 S HA -0.116 4.355 4.470 0.002 0.000 0.228 163 S C 2.157 176.675 174.600 -0.138 0.000 1.027 163 S CA 1.097 59.233 58.200 -0.107 0.000 0.991 163 S CB -0.266 62.892 63.200 -0.071 0.000 0.823 163 S HN 0.424 nan 8.310 nan 0.000 0.469 164 A N 2.324 125.042 122.820 -0.170 0.000 1.873 164 A HA 0.341 4.663 4.320 0.002 0.000 0.215 164 A C 2.571 180.014 177.584 -0.236 0.000 1.186 164 A CA 1.744 53.679 52.037 -0.170 0.000 0.616 164 A CB -1.546 17.362 19.000 -0.153 0.000 0.823 164 A HN 0.942 nan 8.150 nan 0.000 0.442 165 A N -0.369 122.195 122.820 -0.427 0.000 2.070 165 A HA 0.218 4.539 4.320 0.002 0.000 0.220 165 A C 2.284 179.707 177.584 -0.268 0.000 1.159 165 A CA 1.747 53.488 52.037 -0.493 0.000 0.656 165 A CB -0.736 17.548 19.000 -1.195 0.000 0.800 165 A HN 1.058 nan 8.150 nan 0.000 0.453 166 A N -0.380 122.316 122.820 -0.207 0.000 2.168 166 A HA -0.003 4.318 4.320 0.002 0.000 0.215 166 A C 1.891 179.426 177.584 -0.083 0.000 1.152 166 A CA 1.216 53.188 52.037 -0.109 0.000 0.716 166 A CB -0.231 18.719 19.000 -0.082 0.000 0.794 166 A HN 0.538 nan 8.150 nan 0.000 0.465 167 K N -0.374 119.970 120.400 -0.094 0.000 2.379 167 K HA 0.096 4.417 4.320 0.002 0.000 0.194 167 K C 0.712 177.278 176.600 -0.058 0.000 1.031 167 K CA -0.024 56.223 56.287 -0.066 0.000 1.037 167 K CB 0.289 32.751 32.500 -0.064 0.000 0.824 167 K HN 0.402 nan 8.250 nan 0.000 0.516 168 R N 1.262 121.720 120.500 -0.070 0.000 2.571 168 R HA 0.129 4.470 4.340 0.002 0.000 0.259 168 R C 0.644 176.922 176.300 -0.037 0.000 1.226 168 R CA -0.202 55.867 56.100 -0.052 0.000 1.157 168 R CB 0.417 30.681 30.300 -0.059 0.000 1.220 168 R HN 0.050 nan 8.270 nan 0.000 0.605 169 S N 0.650 116.334 115.700 -0.026 0.000 2.572 169 S HA -0.059 4.412 4.470 0.002 0.000 0.267 169 S C 1.237 175.825 174.600 -0.020 0.000 1.361 169 S CA -0.447 57.741 58.200 -0.020 0.000 1.009 169 S CB 0.650 63.841 63.200 -0.015 0.000 0.888 169 S HN 0.684 nan 8.310 nan 0.000 0.553 170 E N 0.932 121.122 120.200 -0.016 0.000 2.153 170 E HA -0.222 4.129 4.350 0.002 0.000 0.194 170 E C 1.542 178.134 176.600 -0.013 0.000 0.988 170 E CA 1.422 57.814 56.400 -0.013 0.000 0.811 170 E CB -0.585 29.108 29.700 -0.012 0.000 0.746 170 E HN 0.804 nan 8.360 nan 0.000 0.466 171 E N 1.143 121.333 120.200 -0.017 0.000 2.047 171 E HA -0.099 4.252 4.350 0.002 0.000 0.191 171 E C 2.213 178.797 176.600 -0.026 0.000 0.987 171 E CA 1.251 57.637 56.400 -0.024 0.000 0.799 171 E CB -0.093 29.591 29.700 -0.027 0.000 0.752 171 E HN 0.127 nan 8.360 nan 0.000 0.449 172 V N 1.467 121.369 119.914 -0.021 0.000 2.307 172 V HA -0.270 3.851 4.120 0.002 0.000 0.245 172 V C 2.452 178.558 176.094 0.020 0.000 1.045 172 V CA 2.288 64.580 62.300 -0.013 0.000 1.024 172 V CB -0.744 31.073 31.823 -0.010 0.000 0.651 172 V HN 0.371 nan 8.190 nan 0.000 0.449 173 R N 0.416 120.920 120.500 0.008 0.000 2.120 173 R HA -0.152 4.189 4.340 0.002 0.000 0.234 173 R C 2.372 178.716 176.300 0.073 0.000 1.123 173 R CA 1.939 58.058 56.100 0.032 0.000 0.975 173 R CB -0.829 29.468 30.300 -0.006 0.000 0.866 173 R HN 0.395 nan 8.270 nan 0.000 0.446 174 S N -0.031 115.686 115.700 0.028 0.000 2.348 174 S HA -0.130 4.341 4.470 0.002 0.000 0.221 174 S C 1.737 176.338 174.600 0.002 0.000 1.033 174 S CA 1.854 60.061 58.200 0.012 0.000 1.010 174 S CB -0.430 62.764 63.200 -0.010 0.000 0.891 174 S HN 0.579 nan 8.310 nan 0.000 0.442 175 T N 1.374 115.918 114.554 -0.017 0.000 2.821 175 T HA -0.026 4.325 4.350 0.002 0.000 0.267 175 T C 1.342 176.006 174.700 -0.059 0.000 1.046 175 T CA 1.300 63.356 62.100 -0.073 0.000 1.139 175 T CB -0.501 68.292 68.868 -0.125 0.000 0.871 175 T HN 0.496 nan 8.240 nan 0.000 0.454 176 F N 2.622 122.509 119.950 -0.104 0.000 2.069 176 F HA -0.171 4.357 4.527 0.002 0.000 0.298 176 F C 2.018 177.776 175.800 -0.070 0.000 1.113 176 F CA 1.523 59.476 58.000 -0.079 0.000 1.214 176 F CB -0.646 38.324 39.000 -0.050 0.000 0.978 176 F HN 0.177 nan 8.300 nan 0.000 0.474 177 N N -1.040 117.699 118.700 0.064 0.000 2.094 177 N HA -0.174 4.567 4.740 0.002 0.000 0.191 177 N C 0.783 176.216 175.510 -0.128 0.000 1.023 177 N CA 1.662 54.693 53.050 -0.031 0.000 0.857 177 N CB -0.416 38.098 38.487 0.046 0.000 1.013 177 N HN 0.212 nan 8.380 nan 0.000 0.426 178 T N 0.737 115.224 114.554 -0.112 0.000 3.500 178 T HA 0.222 4.573 4.350 0.002 0.000 0.244 178 T C 1.044 175.638 174.700 -0.176 0.000 0.962 178 T CA 0.292 62.323 62.100 -0.115 0.000 0.932 178 T CB -0.024 68.793 68.868 -0.085 0.000 1.096 178 T HN 0.204 nan 8.240 nan 0.000 0.617 179 L N -1.215 119.867 121.223 -0.236 0.000 2.627 179 L HA 0.079 4.420 4.340 0.002 0.000 0.253 179 L C 2.306 179.069 176.870 -0.179 0.000 1.042 179 L CA 0.208 54.902 54.840 -0.244 0.000 1.110 179 L CB -0.203 41.604 42.059 -0.421 0.000 2.151 179 L HN 0.103 nan 8.230 nan 0.000 0.539 180 T N 0.737 115.061 114.554 -0.383 0.000 2.821 180 T HA -0.091 4.261 4.350 0.002 0.000 0.267 180 T C 1.837 176.402 174.700 -0.224 0.000 1.046 180 T CA 1.512 63.370 62.100 -0.404 0.000 1.139 180 T CB -0.049 68.460 68.868 -0.598 0.000 0.871 180 T HN 0.359 nan 8.240 nan 0.000 0.454 181 A N 1.250 123.974 122.820 -0.160 0.000 1.898 181 A HA 0.036 4.357 4.320 0.002 0.000 0.216 181 A C 2.214 179.776 177.584 -0.036 0.000 1.181 181 A CA 1.051 53.039 52.037 -0.082 0.000 0.620 181 A CB -0.788 18.177 19.000 -0.058 0.000 0.819 181 A HN 0.378 nan 8.150 nan 0.000 0.442 182 L N 0.024 121.236 121.223 -0.018 0.000 2.012 182 L HA -0.131 4.210 4.340 0.002 0.000 0.210 182 L C 2.453 179.382 176.870 0.098 0.000 1.073 182 L CA 1.930 56.809 54.840 0.065 0.000 0.748 182 L CB -0.600 41.523 42.059 0.106 0.000 0.891 182 L HN 0.174 nan 8.230 nan 0.000 0.431 183 V N -0.056 119.855 119.914 -0.006 0.000 2.261 183 V HA -0.323 3.798 4.120 0.002 0.000 0.246 183 V C 2.791 178.805 176.094 -0.134 0.000 1.047 183 V CA 1.742 63.893 62.300 -0.248 0.000 1.015 183 V CB -1.426 30.000 31.823 -0.662 0.000 0.642 183 V HN 0.610 nan 8.190 nan 0.000 0.446 184 A N -0.560 122.193 122.820 -0.112 0.000 1.917 184 A HA -0.233 4.088 4.320 0.002 0.000 0.219 184 A C 2.482 180.141 177.584 0.125 0.000 1.182 184 A CA 2.533 54.561 52.037 -0.015 0.000 0.633 184 A CB -0.822 18.141 19.000 -0.062 0.000 0.819 184 A HN 0.400 nan 8.150 nan 0.000 0.448 185 V N -1.007 118.976 119.914 0.116 0.000 2.379 185 V HA -0.084 4.038 4.120 0.002 0.000 0.243 185 V C 2.309 178.533 176.094 0.218 0.000 1.035 185 V CA 1.858 64.245 62.300 0.145 0.000 1.035 185 V CB -0.404 31.474 31.823 0.092 0.000 0.673 185 V HN 0.408 nan 8.190 nan 0.000 0.457 186 L N -0.754 120.630 121.223 0.269 0.000 1.976 186 L HA -0.082 4.259 4.340 0.002 0.000 0.209 186 L C 2.254 179.427 176.870 0.505 0.000 1.071 186 L CA 2.385 57.432 54.840 0.345 0.000 0.746 186 L CB -1.362 40.937 42.059 0.400 0.000 0.890 186 L HN 0.467 nan 8.230 nan 0.000 0.432 187 W N -0.072 121.359 121.300 0.218 0.000 2.325 187 W HA -0.193 4.468 4.660 0.002 0.000 0.299 187 W C 2.685 179.319 176.519 0.191 0.000 1.215 187 W CA 1.703 59.138 57.345 0.150 0.000 1.244 187 W CB -1.738 27.797 29.460 0.126 0.000 1.140 187 W HN 0.100 nan 8.180 nan 0.000 0.523 188 T N -0.143 114.748 114.554 0.561 0.000 2.929 188 T HA -0.091 4.260 4.350 0.002 0.000 0.271 188 T C 1.922 176.796 174.700 0.291 0.000 1.085 188 T CA 1.449 63.835 62.100 0.478 0.000 1.125 188 T CB -0.531 68.588 68.868 0.418 0.000 0.874 188 T HN 0.190 nan 8.240 nan 0.000 0.494 189 A N 0.041 123.004 122.820 0.238 0.000 2.121 189 A HA 0.010 4.332 4.320 0.002 0.000 0.218 189 A C 1.793 179.381 177.584 0.007 0.000 1.154 189 A CA 0.871 52.957 52.037 0.082 0.000 0.679 189 A CB -0.680 18.304 19.000 -0.026 0.000 0.795 189 A HN 0.522 nan 8.150 nan 0.000 0.458 190 Y N 0.614 120.900 120.300 -0.024 0.000 2.133 190 Y HA -0.074 4.477 4.550 0.002 0.000 0.287 190 Y C 0.004 176.021 175.900 0.196 0.000 1.134 190 Y CA 1.692 59.809 58.100 0.028 0.000 1.133 190 Y CB -1.401 36.916 38.460 -0.239 0.000 0.987 190 Y HN 0.293 nan 8.280 nan 0.000 0.502 191 P HA -0.157 nan 4.420 nan 0.000 0.218 191 P C 1.351 179.044 177.300 0.656 0.000 1.148 191 P CA 1.702 65.084 63.100 0.469 0.000 0.822 191 P CB -0.082 31.763 31.700 0.242 0.000 0.784 192 I N -0.775 120.039 120.570 0.406 0.000 2.133 192 I HA -0.213 3.958 4.170 0.002 0.000 0.238 192 I C 2.531 178.779 176.117 0.219 0.000 1.074 192 I CA 0.916 62.389 61.300 0.289 0.000 1.342 192 I CB -1.025 37.075 38.000 0.167 0.000 1.053 192 I HN -0.132 nan 8.210 nan 0.000 0.404 193 L N 0.061 121.346 121.223 0.103 0.000 2.129 193 L HA -0.243 4.098 4.340 0.002 0.000 0.212 193 L C 2.193 179.180 176.870 0.195 0.000 1.087 193 L CA 1.842 56.662 54.840 -0.034 0.000 0.757 193 L CB -0.696 41.079 42.059 -0.473 0.000 0.896 193 L HN 0.344 nan 8.230 nan 0.000 0.434 194 W N -0.336 121.115 121.300 0.252 0.000 2.378 194 W HA -0.202 4.460 4.660 0.002 0.000 0.313 194 W C 2.478 179.115 176.519 0.196 0.000 1.197 194 W CA 1.876 59.438 57.345 0.362 0.000 1.304 194 W CB -0.109 29.660 29.460 0.515 0.000 1.148 194 W HN 0.132 nan 8.180 nan 0.000 0.494 195 I N 0.779 121.680 120.570 0.552 0.000 2.830 195 I HA -0.178 3.993 4.170 0.002 0.000 0.263 195 I C 1.746 177.927 176.117 0.107 0.000 1.230 195 I CA 1.372 62.816 61.300 0.240 0.000 1.480 195 I CB -0.096 37.831 38.000 -0.121 0.000 1.095 195 I HN 0.027 nan 8.210 nan 0.000 0.455 196 V N -2.452 117.518 119.914 0.092 0.000 3.644 196 V HA 0.442 4.563 4.120 0.002 0.000 0.267 196 V C 1.192 177.290 176.094 0.007 0.000 1.277 196 V CA 0.294 62.615 62.300 0.036 0.000 1.096 196 V CB -0.910 30.926 31.823 0.022 0.000 0.828 196 V HN 0.198 nan 8.190 nan 0.000 0.446 197 G N 1.147 109.946 108.800 -0.001 0.000 2.510 197 G HA2 0.333 4.294 3.960 0.002 0.000 0.280 197 G HA3 0.333 4.294 3.960 0.002 0.000 0.280 197 G C 1.065 175.921 174.900 -0.074 0.000 1.386 197 G CA 0.555 45.641 45.100 -0.025 0.000 1.047 197 G HN 0.477 nan 8.290 nan 0.000 0.527 198 T N -2.210 112.306 114.554 -0.063 0.000 2.977 198 T HA -0.086 4.265 4.350 0.002 0.000 0.271 198 T C 1.552 176.143 174.700 -0.182 0.000 1.105 198 T CA 1.852 63.906 62.100 -0.077 0.000 1.116 198 T CB -0.115 68.739 68.868 -0.023 0.000 0.878 198 T HN 0.460 nan 8.240 nan 0.000 0.509 199 E N 0.926 120.904 120.200 -0.370 0.000 2.481 199 E HA 0.355 4.706 4.350 0.002 0.000 0.195 199 E C 1.392 177.547 176.600 -0.742 0.000 1.047 199 E CA 0.452 56.424 56.400 -0.714 0.000 0.867 199 E CB 0.071 28.903 29.700 -1.447 0.000 0.858 199 E HN 0.717 nan 8.360 nan 0.000 0.513 200 G N -0.310 108.267 108.800 -0.371 0.000 3.382 200 G HA2 0.406 4.367 3.960 0.002 0.000 0.183 200 G HA3 0.406 4.367 3.960 0.002 0.000 0.183 200 G C 0.910 175.864 174.900 0.089 0.000 1.246 200 G CA -0.088 44.962 45.100 -0.084 0.000 0.828 200 G HN 0.097 nan 8.290 nan 0.000 0.728 201 A N -0.722 122.172 122.820 0.124 0.000 1.978 201 A HA 0.335 4.656 4.320 0.002 0.000 0.220 201 A C 2.093 179.695 177.584 0.029 0.000 1.170 201 A CA 2.167 54.247 52.037 0.071 0.000 0.636 201 A CB -1.121 17.899 19.000 0.034 0.000 0.810 201 A HN 2.500 nan 8.150 nan 0.000 0.448 202 G N -1.385 107.419 108.800 0.007 0.000 2.272 202 G HA2 -0.181 3.780 3.960 0.002 0.000 0.280 202 G HA3 -0.181 3.780 3.960 0.002 0.000 0.280 202 G C 0.768 175.667 174.900 -0.000 0.000 1.067 202 G CA 0.927 46.024 45.100 -0.004 0.000 0.902 202 G HN 1.602 nan 8.290 nan 0.000 0.500 203 V N -3.570 116.343 119.914 -0.001 0.000 3.235 203 V HA 0.433 4.554 4.120 0.002 0.000 0.259 203 V C 1.240 177.329 176.094 -0.008 0.000 1.133 203 V CA 0.825 63.123 62.300 -0.004 0.000 1.128 203 V CB 0.310 32.130 31.823 -0.005 0.000 0.757 203 V HN 0.472 nan 8.190 nan 0.000 0.469 204 V N 1.591 121.498 119.914 -0.012 0.000 2.472 204 V HA 0.790 4.911 4.120 0.002 0.000 0.290 204 V C 1.058 177.148 176.094 -0.006 0.000 1.037 204 V CA 0.079 62.367 62.300 -0.019 0.000 0.908 204 V CB 0.985 32.785 31.823 -0.038 0.000 0.985 204 V HN 0.433 nan 8.190 nan 0.000 0.454 205 G N 1.668 110.468 108.800 0.000 0.000 2.599 205 G HA2 0.367 4.328 3.960 0.002 0.000 0.264 205 G HA3 0.367 4.328 3.960 0.002 0.000 0.264 205 G C 0.722 175.643 174.900 0.034 0.000 1.200 205 G CA -0.508 44.605 45.100 0.021 0.000 0.896 205 G HN 0.784 nan 8.290 nan 0.000 0.536 206 L N 0.740 121.998 121.223 0.060 0.000 2.201 206 L HA 0.068 4.409 4.340 0.002 0.000 0.212 206 L C 2.632 179.564 176.870 0.103 0.000 1.105 206 L CA 1.557 56.449 54.840 0.087 0.000 0.775 206 L CB -0.292 41.836 42.059 0.114 0.000 0.913 206 L HN 0.692 nan 8.230 nan 0.000 0.440 207 G N 0.043 108.916 108.800 0.122 0.000 2.394 207 G HA2 -0.183 3.778 3.960 0.002 0.000 0.214 207 G HA3 -0.183 3.778 3.960 0.002 0.000 0.214 207 G C 1.427 176.384 174.900 0.095 0.000 1.176 207 G CA 0.477 45.705 45.100 0.213 0.000 0.786 207 G HN 0.223 nan 8.290 nan 0.000 0.533 208 I N 1.106 121.677 120.570 0.002 0.000 2.252 208 I HA -0.079 4.092 4.170 0.002 0.000 0.245 208 I C 2.466 178.481 176.117 -0.171 0.000 1.102 208 I CA 1.076 62.297 61.300 -0.131 0.000 1.385 208 I CB -1.081 36.867 38.000 -0.087 0.000 1.064 208 I HN 0.355 nan 8.210 nan 0.000 0.414 209 E N 0.920 121.074 120.200 -0.077 0.000 2.058 209 E HA -0.231 4.120 4.350 0.002 0.000 0.194 209 E C 2.047 178.654 176.600 0.012 0.000 0.997 209 E CA 2.320 58.686 56.400 -0.056 0.000 0.801 209 E CB 0.118 29.854 29.700 0.060 0.000 0.746 209 E HN 0.391 nan 8.360 nan 0.000 0.450 210 T N 1.926 116.508 114.554 0.047 0.000 2.720 210 T HA -0.160 4.192 4.350 0.002 0.000 0.268 210 T C 1.842 176.539 174.700 -0.005 0.000 1.037 210 T CA 1.003 63.150 62.100 0.079 0.000 1.144 210 T CB -0.230 68.689 68.868 0.085 0.000 0.864 210 T HN 0.195 nan 8.240 nan 0.000 0.444 211 L N 0.514 121.529 121.223 -0.347 0.000 2.017 211 L HA -0.109 4.232 4.340 0.002 0.000 0.208 211 L C 2.816 179.479 176.870 -0.346 0.000 1.073 211 L CA 1.592 56.022 54.840 -0.683 0.000 0.745 211 L CB -0.684 40.585 42.059 -1.316 0.000 0.894 211 L HN 0.296 nan 8.230 nan 0.000 0.432 212 A N -0.094 122.542 122.820 -0.307 0.000 1.858 212 A HA -0.268 4.053 4.320 0.002 0.000 0.216 212 A C 1.931 179.368 177.584 -0.244 0.000 1.190 212 A CA 1.748 53.603 52.037 -0.303 0.000 0.617 212 A CB -1.082 17.685 19.000 -0.388 0.000 0.827 212 A HN 0.411 nan 8.150 nan 0.000 0.443 213 F N -0.728 119.154 119.950 -0.114 0.000 2.161 213 F HA -0.198 4.330 4.527 0.002 0.000 0.300 213 F C 2.493 178.335 175.800 0.071 0.000 1.089 213 F CA 1.647 59.618 58.000 -0.049 0.000 1.282 213 F CB -0.345 38.685 39.000 0.050 0.000 1.010 213 F HN 0.208 nan 8.300 nan 0.000 0.485 214 M N -0.346 119.410 119.600 0.260 0.000 2.175 214 M HA -0.132 4.349 4.480 0.002 0.000 0.264 214 M C 2.019 178.354 176.300 0.058 0.000 1.063 214 M CA 1.459 56.885 55.300 0.210 0.000 1.119 214 M CB -0.521 32.196 32.600 0.194 0.000 1.377 214 M HN 0.023 nan 8.290 nan 0.000 0.415 215 V N 0.825 120.732 119.914 -0.011 0.000 2.453 215 V HA -0.254 3.867 4.120 0.002 0.000 0.247 215 V C 2.534 178.624 176.094 -0.006 0.000 1.048 215 V CA 1.192 63.469 62.300 -0.039 0.000 1.049 215 V CB -0.659 31.106 31.823 -0.095 0.000 0.672 215 V HN 0.447 nan 8.190 nan 0.000 0.457 216 L N -0.320 120.888 121.223 -0.026 0.000 2.017 216 L HA -0.161 4.180 4.340 0.002 0.000 0.208 216 L C 2.463 179.426 176.870 0.155 0.000 1.073 216 L CA 1.672 56.507 54.840 -0.008 0.000 0.745 216 L CB -0.802 41.087 42.059 -0.282 0.000 0.894 216 L HN 0.334 nan 8.230 nan 0.000 0.432 217 D N -0.286 120.250 120.400 0.227 0.000 2.092 217 D HA -0.199 4.442 4.640 0.002 0.000 0.193 217 D C 2.196 178.587 176.300 0.152 0.000 0.994 217 D CA 1.389 55.552 54.000 0.271 0.000 0.828 217 D CB -0.373 40.647 40.800 0.367 0.000 0.963 217 D HN 0.147 nan 8.370 nan 0.000 0.450 218 V N 1.059 121.014 119.914 0.068 0.000 2.332 218 V HA -0.253 3.868 4.120 0.002 0.000 0.248 218 V C 2.155 178.308 176.094 0.099 0.000 1.055 218 V CA 2.459 64.781 62.300 0.037 0.000 1.038 218 V CB -0.558 31.251 31.823 -0.024 0.000 0.651 218 V HN 0.212 nan 8.190 nan 0.000 0.450 219 T N 0.587 115.205 114.554 0.107 0.000 2.737 219 T HA -0.059 4.292 4.350 0.002 0.000 0.265 219 T C 1.972 176.806 174.700 0.224 0.000 1.038 219 T CA 1.524 63.708 62.100 0.139 0.000 1.144 219 T CB -0.599 68.335 68.868 0.111 0.000 0.866 219 T HN 0.653 nan 8.240 nan 0.000 0.434 220 A N 0.787 123.749 122.820 0.236 0.000 2.121 220 A HA -0.003 4.318 4.320 0.002 0.000 0.218 220 A C 2.146 179.879 177.584 0.249 0.000 1.154 220 A CA 1.361 53.566 52.037 0.281 0.000 0.679 220 A CB -0.242 18.900 19.000 0.237 0.000 0.795 220 A HN 0.305 nan 8.150 nan 0.000 0.458 221 K N -1.134 119.408 120.400 0.236 0.000 2.183 221 K HA 0.202 4.523 4.320 0.002 0.000 0.218 221 K C 1.834 178.668 176.600 0.390 0.000 1.025 221 K CA 1.089 57.530 56.287 0.257 0.000 0.944 221 K CB -0.517 32.097 32.500 0.191 0.000 0.936 221 K HN 0.069 nan 8.250 nan 0.000 0.460 222 V N 0.828 120.936 119.914 0.323 0.000 2.295 222 V HA -0.153 3.968 4.120 0.002 0.000 0.246 222 V C 2.203 178.589 176.094 0.487 0.000 1.049 222 V CA 2.260 64.810 62.300 0.416 0.000 1.024 222 V CB -1.166 30.754 31.823 0.161 0.000 0.648 222 V HN 0.564 nan 8.190 nan 0.000 0.447 223 G N -0.674 108.317 108.800 0.317 0.000 2.459 223 G HA2 -0.328 3.633 3.960 0.002 0.000 0.217 223 G HA3 -0.328 3.633 3.960 0.002 0.000 0.217 223 G C 1.598 176.700 174.900 0.338 0.000 1.183 223 G CA 1.131 46.394 45.100 0.272 0.000 0.776 223 G HN 0.475 nan 8.290 nan 0.000 0.552 224 F N 2.191 122.260 119.950 0.198 0.000 2.069 224 F HA -0.036 4.492 4.527 0.002 0.000 0.298 224 F C 2.667 178.534 175.800 0.111 0.000 1.113 224 F CA 2.035 60.121 58.000 0.144 0.000 1.214 224 F CB -0.425 38.671 39.000 0.160 0.000 0.978 224 F HN 0.137 nan 8.300 nan 0.000 0.474 225 G N -0.622 108.459 108.800 0.468 0.000 2.442 225 G HA2 -0.338 3.623 3.960 0.002 0.000 0.219 225 G HA3 -0.338 3.623 3.960 0.002 0.000 0.219 225 G C 1.609 176.426 174.900 -0.138 0.000 1.141 225 G CA 0.851 46.008 45.100 0.094 0.000 0.763 225 G HN 0.473 nan 8.290 nan 0.000 0.554 226 F N 1.153 121.157 119.950 0.089 0.000 2.075 226 F HA -0.091 4.438 4.527 0.002 0.000 0.297 226 F C 2.766 178.539 175.800 -0.046 0.000 1.113 226 F CA 1.500 59.566 58.000 0.111 0.000 1.218 226 F CB -0.214 38.923 39.000 0.229 0.000 0.984 226 F HN 0.005 nan 8.300 nan 0.000 0.472 227 V N 0.407 120.403 119.914 0.136 0.000 2.332 227 V HA -0.285 3.836 4.120 0.002 0.000 0.248 227 V C 2.245 178.190 176.094 -0.249 0.000 1.055 227 V CA 1.811 64.086 62.300 -0.041 0.000 1.038 227 V CB -0.883 30.888 31.823 -0.086 0.000 0.651 227 V HN 0.430 nan 8.190 nan 0.000 0.450 228 L N -0.447 120.555 121.223 -0.369 0.000 2.007 228 L HA -0.047 4.294 4.340 0.002 0.000 0.205 228 L C 2.073 178.666 176.870 -0.462 0.000 1.073 228 L CA 1.877 56.444 54.840 -0.455 0.000 0.744 228 L CB -0.555 41.203 42.059 -0.503 0.000 0.898 228 L HN 0.157 nan 8.230 nan 0.000 0.435 229 L N -0.385 120.518 121.223 -0.533 0.000 2.456 229 L HA -0.076 4.266 4.340 0.002 0.000 0.224 229 L C 2.457 179.075 176.870 -0.419 0.000 1.148 229 L CA 1.190 55.648 54.840 -0.637 0.000 0.825 229 L CB -1.022 40.508 42.059 -0.883 0.000 0.937 229 L HN 0.266 nan 8.230 nan 0.000 0.450 230 R N -1.216 119.050 120.500 -0.390 0.000 2.189 230 R HA 0.178 4.519 4.340 0.002 0.000 0.203 230 R C 0.902 177.081 176.300 -0.201 0.000 1.012 230 R CA 0.196 56.109 56.100 -0.312 0.000 1.015 230 R CB 0.152 30.211 30.300 -0.401 0.000 0.938 230 R HN 0.203 nan 8.270 nan 0.000 0.472 231 S N 0.264 115.834 115.700 -0.217 0.000 2.593 231 S HA 0.136 4.608 4.470 0.002 0.000 0.269 231 S C 0.697 175.210 174.600 -0.146 0.000 1.334 231 S CA -0.408 57.690 58.200 -0.169 0.000 1.015 231 S CB 1.222 64.304 63.200 -0.196 0.000 0.912 231 S HN 0.264 nan 8.310 nan 0.000 0.541 232 R N 1.055 121.494 120.500 -0.102 0.000 2.275 232 R HA 0.106 4.447 4.340 0.002 0.000 0.199 232 R C 2.011 178.262 176.300 -0.081 0.000 0.989 232 R CA 0.623 56.681 56.100 -0.071 0.000 1.016 232 R CB -0.334 29.939 30.300 -0.045 0.000 0.918 232 R HN 0.677 nan 8.270 nan 0.000 0.473 233 A N 2.019 124.767 122.820 -0.121 0.000 2.070 233 A HA -0.117 4.204 4.320 0.002 0.000 0.220 233 A C 2.078 179.561 177.584 -0.167 0.000 1.159 233 A CA 1.048 53.008 52.037 -0.128 0.000 0.656 233 A CB -0.601 18.309 19.000 -0.151 0.000 0.800 233 A HN 0.487 nan 8.150 nan 0.000 0.453 234 I N -3.326 117.099 120.570 -0.241 0.000 3.578 234 I HA 0.219 4.390 4.170 0.002 0.000 0.295 234 I C -0.116 176.043 176.117 0.070 0.000 1.280 234 I CA 0.171 61.333 61.300 -0.230 0.000 1.347 234 I CB -0.103 37.681 38.000 -0.358 0.000 1.051 234 I HN 0.028 nan 8.210 nan 0.000 0.460 235 L N 3.038 124.276 121.223 0.025 0.000 2.353 235 L HA 0.558 4.899 4.340 0.002 0.000 0.269 235 L C 1.273 178.171 176.870 0.046 0.000 1.085 235 L CA -0.137 54.733 54.840 0.050 0.000 0.938 235 L CB 0.145 42.218 42.059 0.024 0.000 1.312 235 L HN 0.448 nan 8.230 nan 0.000 0.429 236 G N 2.972 111.813 108.800 0.069 0.000 2.672 236 G HA2 -0.347 3.614 3.960 0.002 0.000 0.332 236 G HA3 -0.347 3.614 3.960 0.002 0.000 0.332 236 G C 0.027 174.951 174.900 0.039 0.000 1.213 236 G CA 0.817 45.947 45.100 0.050 0.000 0.980 236 G HN 0.676 nan 8.290 nan 0.000 0.548 237 E N -2.497 117.715 120.200 0.021 0.000 2.381 237 E HA 0.478 4.829 4.350 0.002 0.000 0.281 237 E C -0.550 176.052 176.600 0.004 0.000 1.151 237 E CA 0.057 56.463 56.400 0.011 0.000 0.904 237 E CB 0.331 30.038 29.700 0.011 0.000 1.234 237 E HN 0.620 nan 8.360 nan 0.000 0.427 238 T N 0.000 114.553 114.554 -0.002 0.000 3.816 238 T HA 0.000 4.351 4.350 0.002 0.000 0.228 238 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 238 T CB 0.000 68.865 68.868 -0.006 0.000 0.612 238 T HN 0.000 nan 8.240 nan 0.000 0.658