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 3gs6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MGPLWLDVAG YELSAEDRAI LAHPTVGGVI LFGRNYHDNQ QLLALNKAIR DATA SEQUENCE QAAARPILIG VDQEGGRVQR FREGFSRIPP AQYYARAENG VELAEQGGWL DATA SEQUENCE MAAELIAHDV DLSFAPVLDM GFACKAIGNR AFGEDVQTVL KHSSAFLRGM DATA SEQUENCE KAVGMATTGK HFPGHGAVIX XXHLETPYDE RETIAQDMAI FRAQIEAGVL DATA SEQUENCE DAMMPAHVVY PHYDAQPASG SSYWLKQVLR EELGFKGIVF SDDLSMXXXX DATA SEQUENCE VMGGPVERSH QALVAGCDMI LICNKREAAV EVLDNLPIME VPQAEALLKK DATA SEQUENCE QQFSYSELKR LERWQQASAN MQRLIEQFS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.029 0.000 1.302 2 G N 2.003 110.804 108.800 0.002 0.000 2.543 2 G HA2 0.639 4.609 3.960 0.018 0.000 0.290 2 G HA3 0.639 4.609 3.960 0.018 0.000 0.290 2 G C -2.149 172.781 174.900 0.050 0.000 1.310 2 G CA -0.909 44.214 45.100 0.037 0.000 1.025 2 G HN 0.451 nan 8.290 nan 0.000 0.502 3 P HA 0.049 nan 4.420 nan 0.000 0.227 3 P C 0.503 177.922 177.300 0.200 0.000 1.161 3 P CA 0.155 63.343 63.100 0.148 0.000 0.788 3 P CB 0.288 32.072 31.700 0.139 0.000 0.822 4 L N 0.396 121.698 121.223 0.132 0.000 2.276 4 L HA 0.382 4.733 4.340 0.018 0.000 0.286 4 L C -0.810 176.140 176.870 0.133 0.000 1.061 4 L CA -0.723 54.216 54.840 0.165 0.000 0.807 4 L CB 0.095 42.218 42.059 0.106 0.000 1.177 4 L HN -0.185 nan 8.230 nan 0.000 0.429 5 W N 6.760 128.112 121.300 0.088 0.000 2.390 5 W HA 0.576 5.241 4.660 0.008 0.000 0.312 5 W C -0.540 176.013 176.519 0.057 0.000 1.123 5 W CA -0.322 57.067 57.345 0.072 0.000 1.202 5 W CB 1.233 30.721 29.460 0.046 0.000 1.251 5 W HN 0.431 nan 8.180 nan 0.000 0.511 6 L N 0.383 121.755 121.223 0.248 0.000 2.223 6 L HA 0.819 5.170 4.340 0.018 0.000 0.243 6 L C -0.805 176.185 176.870 0.199 0.000 1.105 6 L CA -1.211 53.744 54.840 0.192 0.000 0.943 6 L CB 0.899 43.029 42.059 0.119 0.000 1.542 6 L HN 0.305 nan 8.230 nan 0.000 0.437 7 D N -0.806 119.705 120.400 0.185 0.000 2.523 7 D HA 0.645 5.296 4.640 0.018 0.000 0.236 7 D C -0.624 175.771 176.300 0.159 0.000 1.094 7 D CA -0.611 53.516 54.000 0.212 0.000 0.942 7 D CB 1.778 42.791 40.800 0.355 0.000 1.447 7 D HN 0.737 nan 8.370 nan 0.000 0.479 8 V N -3.438 116.572 119.914 0.161 0.000 3.103 8 V HA 0.823 4.954 4.120 0.018 0.000 0.318 8 V C 1.214 177.375 176.094 0.112 0.000 1.114 8 V CA -0.271 62.098 62.300 0.116 0.000 1.020 8 V CB 1.015 32.897 31.823 0.098 0.000 1.085 8 V HN 0.813 nan 8.190 nan 0.000 0.446 9 A N 1.288 124.145 122.820 0.062 0.000 1.897 9 A HA 0.544 4.875 4.320 0.018 0.000 0.215 9 A C 1.385 178.967 177.584 -0.004 0.000 1.181 9 A CA 1.642 53.694 52.037 0.025 0.000 0.620 9 A CB -0.824 18.173 19.000 -0.005 0.000 0.821 9 A HN 1.763 nan 8.150 nan 0.000 0.443 10 G N -3.228 105.566 108.800 -0.010 0.000 3.000 10 G HA2 0.399 4.370 3.960 0.018 0.000 0.170 10 G HA3 0.399 4.370 3.960 0.018 0.000 0.170 10 G C 0.167 175.094 174.900 0.044 0.000 1.160 10 G CA 0.227 45.256 45.100 -0.118 0.000 0.945 10 G HN -0.035 nan 8.290 nan 0.000 0.593 11 Y N 0.866 121.193 120.300 0.046 0.000 2.475 11 Y HA 0.379 4.939 4.550 0.017 0.000 0.289 11 Y C 1.268 177.181 175.900 0.022 0.000 1.121 11 Y CA 0.082 58.201 58.100 0.032 0.000 1.257 11 Y CB 0.246 38.700 38.460 -0.010 0.000 1.026 11 Y HN 0.275 nan 8.280 nan 0.000 0.555 12 E N -0.706 119.587 120.200 0.154 0.000 2.416 12 E HA 0.373 4.733 4.350 0.018 0.000 0.273 12 E C -1.525 175.114 176.600 0.065 0.000 0.935 12 E CA -1.186 55.270 56.400 0.093 0.000 0.784 12 E CB 2.053 31.794 29.700 0.069 0.000 1.301 12 E HN -0.263 nan 8.360 nan 0.000 0.454 13 L N 1.914 123.168 121.223 0.052 0.000 2.380 13 L HA 0.175 4.526 4.340 0.018 0.000 0.273 13 L C 0.517 177.405 176.870 0.030 0.000 1.138 13 L CA 0.334 55.199 54.840 0.042 0.000 0.832 13 L CB 0.684 42.765 42.059 0.037 0.000 1.124 13 L HN 0.594 nan 8.230 nan 0.000 0.454 14 S N 2.208 117.924 115.700 0.026 0.000 2.681 14 S HA 0.566 5.046 4.470 0.018 0.000 0.270 14 S C 1.251 175.862 174.600 0.019 0.000 1.209 14 S CA -0.147 58.064 58.200 0.018 0.000 0.988 14 S CB 0.968 64.177 63.200 0.014 0.000 1.006 14 S HN 0.682 nan 8.310 nan 0.000 0.558 15 A N 0.187 123.016 122.820 0.015 0.000 1.908 15 A HA -0.124 4.207 4.320 0.018 0.000 0.218 15 A C 2.130 179.725 177.584 0.018 0.000 1.181 15 A CA 1.829 53.875 52.037 0.015 0.000 0.627 15 A CB -1.220 17.787 19.000 0.012 0.000 0.818 15 A HN 0.988 nan 8.150 nan 0.000 0.445 16 E N -0.369 119.841 120.200 0.017 0.000 2.106 16 E HA -0.210 4.151 4.350 0.018 0.000 0.192 16 E C 1.201 177.816 176.600 0.025 0.000 0.984 16 E CA 1.129 57.541 56.400 0.020 0.000 0.806 16 E CB -0.120 29.589 29.700 0.016 0.000 0.750 16 E HN 0.538 nan 8.360 nan 0.000 0.458 17 D N 0.476 120.892 120.400 0.027 0.000 2.104 17 D HA -0.170 4.480 4.640 0.018 0.000 0.194 17 D C 2.061 178.381 176.300 0.032 0.000 0.994 17 D CA 0.971 54.991 54.000 0.033 0.000 0.830 17 D CB -0.210 40.612 40.800 0.037 0.000 0.959 17 D HN 0.194 nan 8.370 nan 0.000 0.452 18 R N 0.653 121.169 120.500 0.028 0.000 2.083 18 R HA -0.068 4.283 4.340 0.018 0.000 0.237 18 R C 2.351 178.669 176.300 0.030 0.000 1.137 18 R CA 1.305 57.420 56.100 0.026 0.000 0.951 18 R CB -0.354 29.958 30.300 0.021 0.000 0.851 18 R HN 0.111 nan 8.270 nan 0.000 0.434 19 A N 1.477 124.316 122.820 0.032 0.000 1.902 19 A HA -0.150 4.181 4.320 0.018 0.000 0.217 19 A C 2.097 179.716 177.584 0.059 0.000 1.181 19 A CA 1.200 53.261 52.037 0.041 0.000 0.623 19 A CB -0.372 18.650 19.000 0.037 0.000 0.818 19 A HN 0.095 nan 8.150 nan 0.000 0.443 20 I N 0.064 120.664 120.570 0.050 0.000 2.179 20 I HA -0.218 3.963 4.170 0.018 0.000 0.242 20 I C 2.392 178.550 176.117 0.068 0.000 1.088 20 I CA 1.234 62.566 61.300 0.053 0.000 1.357 20 I CB -1.440 36.579 38.000 0.033 0.000 1.051 20 I HN 0.289 nan 8.210 nan 0.000 0.409 21 L N 0.505 121.757 121.223 0.048 0.000 2.362 21 L HA -0.119 4.232 4.340 0.018 0.000 0.219 21 L C 2.480 179.374 176.870 0.039 0.000 1.134 21 L CA 0.834 55.695 54.840 0.036 0.000 0.807 21 L CB -0.557 41.514 42.059 0.021 0.000 0.927 21 L HN 0.184 nan 8.230 nan 0.000 0.447 22 A N -1.601 121.249 122.820 0.051 0.000 2.167 22 A HA -0.126 4.204 4.320 0.018 0.000 0.214 22 A C 0.842 178.450 177.584 0.041 0.000 1.151 22 A CA 0.168 52.225 52.037 0.033 0.000 0.735 22 A CB -0.665 18.349 19.000 0.025 0.000 0.802 22 A HN 0.420 nan 8.150 nan 0.000 0.467 23 H N 0.595 119.664 119.070 -0.003 0.000 2.767 23 H HA 0.251 4.817 4.556 0.016 0.000 0.316 23 H C -1.627 173.699 175.328 -0.005 0.000 1.059 23 H CA -1.449 54.599 56.048 0.000 0.000 1.461 23 H CB 1.256 31.022 29.762 0.007 0.000 1.475 23 H HN 0.041 nan 8.280 nan 0.000 0.531 24 P HA -0.077 nan 4.420 nan 0.000 0.234 24 P C 0.779 178.134 177.300 0.091 0.000 1.167 24 P CA 0.775 63.857 63.100 -0.030 0.000 0.763 24 P CB 0.354 31.992 31.700 -0.103 0.000 0.835 25 T N -0.436 114.309 114.554 0.318 0.000 3.055 25 T HA 0.040 4.401 4.350 0.018 0.000 0.265 25 T C 0.948 175.721 174.700 0.122 0.000 1.111 25 T CA 0.335 62.573 62.100 0.230 0.000 1.118 25 T CB -0.228 68.788 68.868 0.247 0.000 0.909 25 T HN -0.077 nan 8.240 nan 0.000 0.501 26 V N 1.260 121.240 119.914 0.110 0.000 2.614 26 V HA 0.477 4.608 4.120 0.018 0.000 0.291 26 V C 1.427 177.491 176.094 -0.051 0.000 1.049 26 V CA 0.266 62.577 62.300 0.018 0.000 1.038 26 V CB 1.315 33.148 31.823 0.017 0.000 0.980 26 V HN 0.430 nan 8.190 nan 0.000 0.481 27 G N 2.566 111.271 108.800 -0.157 0.000 2.727 27 G HA2 0.582 4.553 3.960 0.018 0.000 0.207 27 G HA3 0.582 4.553 3.960 0.018 0.000 0.207 27 G C 0.325 174.897 174.900 -0.547 0.000 1.060 27 G CA 0.540 45.490 45.100 -0.250 0.000 0.814 27 G HN 1.103 nan 8.290 nan 0.000 0.576 28 G N -0.897 107.445 108.800 -0.763 0.000 2.646 28 G HA2 0.487 4.458 3.960 0.018 0.000 0.291 28 G HA3 0.487 4.458 3.960 0.018 0.000 0.291 28 G C -2.079 172.540 174.900 -0.468 0.000 1.445 28 G CA -0.398 44.022 45.100 -1.133 0.000 0.814 28 G HN 0.385 nan 8.290 nan 0.000 0.495 29 V N 1.486 121.284 119.914 -0.194 0.000 2.487 29 V HA 0.525 4.656 4.120 0.018 0.000 0.298 29 V C -0.097 176.199 176.094 0.336 0.000 1.028 29 V CA -0.758 61.608 62.300 0.110 0.000 0.860 29 V CB 1.536 33.395 31.823 0.060 0.000 0.991 29 V HN 0.760 nan 8.190 nan 0.000 0.427 30 I N 5.978 126.756 120.570 0.346 0.000 2.359 30 I HA 0.516 4.697 4.170 0.018 0.000 0.294 30 I C -0.870 175.171 176.117 -0.126 0.000 0.987 30 I CA -0.384 61.016 61.300 0.166 0.000 1.225 30 I CB 0.936 38.969 38.000 0.055 0.000 1.366 30 I HN 0.512 nan 8.210 nan 0.000 0.466 31 L N 7.473 128.579 121.223 -0.195 0.000 2.344 31 L HA 0.548 4.899 4.340 0.018 0.000 0.272 31 L C -0.896 175.709 176.870 -0.441 0.000 1.035 31 L CA -0.532 54.242 54.840 -0.111 0.000 0.807 31 L CB 1.573 43.755 42.059 0.204 0.000 1.237 31 L HN 0.558 nan 8.230 nan 0.000 0.442 32 F N -1.414 118.633 119.950 0.162 0.000 2.679 32 F HA 0.411 4.948 4.527 0.016 0.000 0.341 32 F C 1.346 177.265 175.800 0.198 0.000 1.095 32 F CA -0.534 57.518 58.000 0.086 0.000 1.004 32 F CB 1.252 40.292 39.000 0.066 0.000 1.388 32 F HN 0.497 nan 8.300 nan 0.000 0.505 33 G N 0.162 109.171 108.800 0.350 0.000 2.475 33 G HA2 -0.258 3.713 3.960 0.018 0.000 0.220 33 G HA3 -0.258 3.713 3.960 0.018 0.000 0.220 33 G C 1.432 176.579 174.900 0.412 0.000 1.125 33 G CA 1.090 46.398 45.100 0.347 0.000 0.755 33 G HN 0.649 nan 8.290 nan 0.000 0.565 34 R N 0.048 120.753 120.500 0.342 0.000 2.280 34 R HA 0.132 4.483 4.340 0.018 0.000 0.207 34 R C 1.282 177.787 176.300 0.341 0.000 1.043 34 R CA 1.324 57.588 56.100 0.274 0.000 1.006 34 R CB -0.441 29.941 30.300 0.137 0.000 0.885 34 R HN 0.338 nan 8.270 nan 0.000 0.467 35 N N -0.542 118.420 118.700 0.437 0.000 2.270 35 N HA -0.001 4.750 4.740 0.018 0.000 0.198 35 N C -1.146 174.671 175.510 0.511 0.000 1.117 35 N CA -0.076 53.243 53.050 0.448 0.000 0.845 35 N CB 0.373 39.072 38.487 0.353 0.000 0.980 35 N HN 0.226 nan 8.380 nan 0.000 0.486 36 Y N 0.385 120.909 120.300 0.374 0.000 2.338 36 Y HA 0.225 4.786 4.550 0.018 0.000 0.328 36 Y C 0.535 176.423 175.900 -0.021 0.000 0.965 36 Y CA -0.700 57.446 58.100 0.077 0.000 1.208 36 Y CB 0.492 38.974 38.460 0.038 0.000 1.132 36 Y HN 0.047 nan 8.280 nan 0.000 0.469 37 H N 3.446 121.912 119.070 -1.006 0.000 2.422 37 H HA 0.167 4.733 4.556 0.018 0.000 0.303 37 H C -0.792 173.941 175.328 -0.991 0.000 1.033 37 H CA 1.426 56.856 56.048 -1.030 0.000 1.335 37 H CB 0.866 29.861 29.762 -1.278 0.000 1.458 37 H HN 0.821 nan 8.280 nan 0.000 0.556 38 D N -1.902 117.926 120.400 -0.953 0.000 2.639 38 D HA 0.081 4.732 4.640 0.018 0.000 0.271 38 D C 0.006 176.136 176.300 -0.282 0.000 1.254 38 D CA -0.685 52.955 54.000 -0.600 0.000 0.810 38 D CB 0.426 41.079 40.800 -0.246 0.000 1.351 38 D HN -0.117 nan 8.370 nan 0.000 0.427 39 N N -0.173 118.546 118.700 0.031 0.000 2.061 39 N HA -0.222 4.529 4.740 0.018 0.000 0.193 39 N C 1.419 177.020 175.510 0.151 0.000 1.030 39 N CA 1.593 54.761 53.050 0.196 0.000 0.856 39 N CB -0.195 38.448 38.487 0.261 0.000 1.023 39 N HN 0.532 nan 8.380 nan 0.000 0.424 40 Q N 0.253 120.093 119.800 0.066 0.000 2.050 40 Q HA -0.210 4.141 4.340 0.018 0.000 0.202 40 Q C 2.075 178.081 176.000 0.010 0.000 0.980 40 Q CA 1.242 57.067 55.803 0.037 0.000 0.840 40 Q CB -0.079 28.668 28.738 0.016 0.000 0.898 40 Q HN 0.401 nan 8.270 nan 0.000 0.424 41 Q N 0.571 120.350 119.800 -0.034 0.000 2.112 41 Q HA -0.220 4.131 4.340 0.018 0.000 0.206 41 Q C 2.076 178.059 176.000 -0.028 0.000 0.987 41 Q CA 1.482 57.249 55.803 -0.060 0.000 0.858 41 Q CB -0.335 28.310 28.738 -0.156 0.000 0.905 41 Q HN 0.418 nan 8.270 nan 0.000 0.420 42 L N 0.502 121.716 121.223 -0.015 0.000 2.056 42 L HA -0.117 4.234 4.340 0.018 0.000 0.207 42 L C 2.422 179.319 176.870 0.045 0.000 1.078 42 L CA 1.426 56.279 54.840 0.023 0.000 0.749 42 L CB -0.681 41.405 42.059 0.044 0.000 0.901 42 L HN 0.257 nan 8.230 nan 0.000 0.433 43 L N -0.504 120.761 121.223 0.070 0.000 2.042 43 L HA -0.220 4.131 4.340 0.018 0.000 0.210 43 L C 2.669 179.551 176.870 0.020 0.000 1.076 43 L CA 1.447 56.312 54.840 0.041 0.000 0.749 43 L CB -0.821 41.252 42.059 0.023 0.000 0.893 43 L HN 0.401 nan 8.230 nan 0.000 0.432 44 A N -0.392 122.439 122.820 0.018 0.000 1.902 44 A HA -0.233 4.098 4.320 0.018 0.000 0.217 44 A C 2.177 179.774 177.584 0.021 0.000 1.181 44 A CA 1.861 53.906 52.037 0.013 0.000 0.623 44 A CB -0.725 18.280 19.000 0.008 0.000 0.818 44 A HN 0.348 nan 8.150 nan 0.000 0.443 45 L N 0.382 121.625 121.223 0.032 0.000 2.027 45 L HA -0.136 4.215 4.340 0.018 0.000 0.206 45 L C 1.759 178.654 176.870 0.042 0.000 1.074 45 L CA 2.338 57.207 54.840 0.048 0.000 0.745 45 L CB -0.846 41.257 42.059 0.073 0.000 0.898 45 L HN 0.318 nan 8.230 nan 0.000 0.433 46 N N 0.139 118.861 118.700 0.036 0.000 2.166 46 N HA -0.214 4.537 4.740 0.018 0.000 0.186 46 N C 1.802 177.320 175.510 0.013 0.000 1.019 46 N CA 1.390 54.458 53.050 0.029 0.000 0.856 46 N CB -0.328 38.176 38.487 0.028 0.000 0.993 46 N HN 0.481 nan 8.380 nan 0.000 0.426 47 K N 0.955 121.360 120.400 0.008 0.000 2.057 47 K HA -0.007 4.324 4.320 0.018 0.000 0.207 47 K C 1.871 178.473 176.600 0.004 0.000 1.049 47 K CA 1.173 57.460 56.287 -0.000 0.000 0.931 47 K CB -0.043 32.455 32.500 -0.004 0.000 0.714 47 K HN 0.077 nan 8.250 nan 0.000 0.440 48 A N 1.504 124.332 122.820 0.012 0.000 1.902 48 A HA -0.127 4.204 4.320 0.018 0.000 0.217 48 A C 2.092 179.685 177.584 0.015 0.000 1.181 48 A CA 1.427 53.473 52.037 0.015 0.000 0.623 48 A CB -0.563 18.450 19.000 0.022 0.000 0.818 48 A HN 0.344 nan 8.150 nan 0.000 0.443 49 I N -0.608 119.974 120.570 0.019 0.000 2.151 49 I HA -0.320 3.861 4.170 0.018 0.000 0.243 49 I C 2.762 178.879 176.117 0.000 0.000 1.080 49 I CA 1.596 62.905 61.300 0.015 0.000 1.339 49 I CB -0.294 37.719 38.000 0.021 0.000 1.039 49 I HN 0.293 nan 8.210 nan 0.000 0.409 50 R N 0.125 120.623 120.500 -0.004 0.000 2.115 50 R HA -0.127 4.224 4.340 0.018 0.000 0.226 50 R C 2.266 178.559 176.300 -0.010 0.000 1.100 50 R CA 1.036 57.129 56.100 -0.013 0.000 0.980 50 R CB -0.300 29.990 30.300 -0.016 0.000 0.875 50 R HN 0.530 nan 8.270 nan 0.000 0.445 51 Q N 0.314 120.111 119.800 -0.005 0.000 2.046 51 Q HA -0.070 4.281 4.340 0.018 0.000 0.200 51 Q C 2.245 178.244 176.000 -0.002 0.000 0.975 51 Q CA 1.500 57.300 55.803 -0.004 0.000 0.836 51 Q CB -0.133 28.605 28.738 -0.001 0.000 0.896 51 Q HN 0.326 nan 8.270 nan 0.000 0.428 52 A N 1.071 123.892 122.820 0.002 0.000 1.940 52 A HA -0.142 4.189 4.320 0.018 0.000 0.219 52 A C 2.244 179.829 177.584 0.002 0.000 1.176 52 A CA 1.678 53.719 52.037 0.006 0.000 0.631 52 A CB -0.665 18.342 19.000 0.012 0.000 0.814 52 A HN 0.402 nan 8.150 nan 0.000 0.446 53 A N -1.293 121.525 122.820 -0.004 0.000 1.968 53 A HA 0.362 4.693 4.320 0.018 0.000 0.217 53 A C 1.832 179.408 177.584 -0.013 0.000 1.169 53 A CA 1.509 53.540 52.037 -0.010 0.000 0.638 53 A CB -0.904 18.082 19.000 -0.022 0.000 0.812 53 A HN 2.058 nan 8.150 nan 0.000 0.446 54 A N -1.102 121.710 122.820 -0.013 0.000 2.799 54 A HA -0.190 4.141 4.320 0.018 0.000 0.287 54 A C 0.501 178.075 177.584 -0.018 0.000 1.484 54 A CA 1.713 53.741 52.037 -0.014 0.000 0.813 54 A CB -2.072 16.922 19.000 -0.012 0.000 1.009 54 A HN 1.468 nan 8.150 nan 0.000 0.545 55 R N -3.054 117.433 120.500 -0.021 0.000 2.728 55 R HA 0.659 5.010 4.340 0.018 0.000 0.274 55 R C -3.482 172.801 176.300 -0.029 0.000 1.030 55 R CA -1.621 54.465 56.100 -0.024 0.000 0.876 55 R CB 0.056 30.341 30.300 -0.025 0.000 1.259 55 R HN 0.053 nan 8.270 nan 0.000 0.468 56 P HA 0.214 nan 4.420 nan 0.000 0.268 56 P C -0.815 176.455 177.300 -0.051 0.000 1.204 56 P CA -0.129 62.951 63.100 -0.033 0.000 0.768 56 P CB 0.524 32.208 31.700 -0.026 0.000 0.842 57 I N 1.863 122.395 120.570 -0.065 0.000 2.913 57 I HA 0.327 4.508 4.170 0.018 0.000 0.302 57 I C -1.407 174.632 176.117 -0.130 0.000 1.246 57 I CA -1.243 59.991 61.300 -0.110 0.000 1.010 57 I CB 1.693 39.631 38.000 -0.102 0.000 1.259 57 I HN 0.097 nan 8.210 nan 0.000 0.434 58 L N 6.667 127.747 121.223 -0.238 0.000 2.334 58 L HA 0.523 4.874 4.340 0.018 0.000 0.277 58 L C -0.712 176.035 176.870 -0.204 0.000 1.075 58 L CA -0.563 54.147 54.840 -0.216 0.000 0.804 58 L CB 1.468 43.353 42.059 -0.290 0.000 1.174 58 L HN 0.412 nan 8.230 nan 0.000 0.438 59 I N 1.831 122.395 120.570 -0.011 0.000 2.447 59 I HA 0.527 4.708 4.170 0.018 0.000 0.287 59 I C 0.186 176.394 176.117 0.152 0.000 1.023 59 I CA -0.279 61.066 61.300 0.076 0.000 1.083 59 I CB 1.890 39.917 38.000 0.046 0.000 1.245 59 I HN 0.646 nan 8.210 nan 0.000 0.434 60 G N 4.370 113.329 108.800 0.266 0.000 2.569 60 G HA2 0.759 4.729 3.960 0.018 0.000 0.300 60 G HA3 0.759 4.729 3.960 0.018 0.000 0.300 60 G C -1.765 173.056 174.900 -0.131 0.000 1.269 60 G CA -0.693 44.362 45.100 -0.075 0.000 0.959 60 G HN 0.414 nan 8.290 nan 0.000 0.478 61 V N -0.474 119.225 119.914 -0.359 0.000 3.147 61 V HA 0.433 4.564 4.120 0.018 0.000 0.299 61 V C -1.656 174.312 176.094 -0.210 0.000 1.302 61 V CA -0.975 61.155 62.300 -0.282 0.000 1.015 61 V CB 2.444 34.030 31.823 -0.395 0.000 1.086 61 V HN 0.715 nan 8.190 nan 0.000 0.437 62 D N 4.354 124.671 120.400 -0.138 0.000 2.435 62 D HA 0.251 4.901 4.640 0.018 0.000 0.230 62 D C -0.377 175.817 176.300 -0.176 0.000 1.215 62 D CA 0.413 54.382 54.000 -0.052 0.000 0.947 62 D CB 1.333 42.126 40.800 -0.012 0.000 1.048 62 D HN 0.540 nan 8.370 nan 0.000 0.512 63 Q N 1.674 121.381 119.800 -0.156 0.000 2.607 63 Q HA 0.153 4.503 4.340 0.018 0.000 0.247 63 Q C 0.170 176.162 176.000 -0.012 0.000 1.033 63 Q CA -0.213 55.495 55.803 -0.158 0.000 0.769 63 Q CB 0.656 29.273 28.738 -0.202 0.000 1.169 63 Q HN 0.244 nan 8.270 nan 0.000 0.508 64 E N 1.445 121.630 120.200 -0.025 0.000 2.340 64 E HA 0.334 4.694 4.350 0.018 0.000 0.198 64 E C 0.265 176.861 176.600 -0.008 0.000 0.961 64 E CA 0.352 56.745 56.400 -0.012 0.000 0.905 64 E CB 0.725 30.369 29.700 -0.093 0.000 0.884 64 E HN 0.754 nan 8.360 nan 0.000 0.491 65 G N -0.174 108.608 108.800 -0.032 0.000 2.619 65 G HA2 0.149 4.119 3.960 0.018 0.000 0.686 65 G HA3 0.149 4.119 3.960 0.018 0.000 0.686 65 G C 0.445 175.250 174.900 -0.158 0.000 1.256 65 G CA -0.735 44.332 45.100 -0.054 0.000 0.826 65 G HN 0.586 nan 8.290 nan 0.000 0.619 66 G N 0.312 108.996 108.800 -0.193 0.000 2.565 66 G HA2 -0.265 3.706 3.960 0.018 0.000 0.295 66 G HA3 -0.265 3.706 3.960 0.018 0.000 0.295 66 G C 1.216 176.013 174.900 -0.172 0.000 1.165 66 G CA 1.281 46.229 45.100 -0.254 0.000 0.977 66 G HN 1.553 nan 8.290 nan 0.000 0.546 67 R N -0.312 120.087 120.500 -0.167 0.000 2.235 67 R HA 0.269 4.619 4.340 0.018 0.000 0.213 67 R C 0.507 176.749 176.300 -0.097 0.000 1.059 67 R CA 1.053 57.083 56.100 -0.117 0.000 0.997 67 R CB 0.096 30.330 30.300 -0.109 0.000 0.884 67 R HN 0.260 nan 8.270 nan 0.000 0.462 68 V N 1.481 121.330 119.914 -0.108 0.000 2.276 68 V HA 0.210 4.341 4.120 0.018 0.000 0.268 68 V C -0.728 175.296 176.094 -0.117 0.000 1.032 68 V CA -0.528 61.715 62.300 -0.095 0.000 0.810 68 V CB 1.029 32.806 31.823 -0.076 0.000 1.060 68 V HN 0.115 nan 8.190 nan 0.000 0.446 69 Q N 3.494 123.214 119.800 -0.134 0.000 2.444 69 Q HA 0.391 4.742 4.340 0.018 0.000 0.251 69 Q C 0.538 176.387 176.000 -0.251 0.000 0.939 69 Q CA -0.753 54.935 55.803 -0.192 0.000 0.740 69 Q CB 1.315 29.972 28.738 -0.136 0.000 1.308 69 Q HN 0.508 nan 8.270 nan 0.000 0.461 70 R N 1.930 122.176 120.500 -0.424 0.000 2.115 70 R HA 0.015 4.366 4.340 0.018 0.000 0.230 70 R C -0.100 175.973 176.300 -0.379 0.000 1.111 70 R CA 1.031 56.861 56.100 -0.450 0.000 0.976 70 R CB -0.038 29.800 30.300 -0.770 0.000 0.870 70 R HN 0.358 nan 8.270 nan 0.000 0.445 71 F N 0.378 119.984 119.950 -0.573 0.000 2.347 71 F HA 0.455 4.993 4.527 0.018 0.000 0.366 71 F C 1.258 176.612 175.800 -0.743 0.000 1.107 71 F CA -1.214 56.155 58.000 -1.050 0.000 1.058 71 F CB 1.137 38.986 39.000 -1.919 0.000 1.236 71 F HN -0.239 nan 8.300 nan 0.000 0.456 72 R N 0.029 120.462 120.500 -0.112 0.000 2.125 72 R HA 0.144 4.495 4.340 0.018 0.000 0.195 72 R C 0.076 176.507 176.300 0.219 0.000 1.138 72 R CA -0.221 55.910 56.100 0.052 0.000 1.123 72 R CB 0.144 30.478 30.300 0.056 0.000 1.049 72 R HN 0.300 nan 8.270 nan 0.000 0.503 73 E N 1.256 121.616 120.200 0.267 0.000 2.406 73 E HA 0.038 4.398 4.350 0.018 0.000 0.258 73 E C 0.592 177.430 176.600 0.398 0.000 1.043 73 E CA 1.076 57.642 56.400 0.278 0.000 0.929 73 E CB 0.818 30.633 29.700 0.192 0.000 0.969 73 E HN 0.657 nan 8.360 nan 0.000 0.462 74 G N 3.061 112.056 108.800 0.324 0.000 2.175 74 G HA2 -0.275 3.696 3.960 0.018 0.000 0.244 74 G HA3 -0.275 3.696 3.960 0.018 0.000 0.244 74 G C -0.101 174.984 174.900 0.309 0.000 0.982 74 G CA -0.198 45.093 45.100 0.318 0.000 0.641 74 G HN 0.389 nan 8.290 nan 0.000 0.527 75 F N 1.108 121.163 119.950 0.176 0.000 2.575 75 F HA 0.721 5.259 4.527 0.018 0.000 0.330 75 F C 0.871 176.805 175.800 0.223 0.000 1.056 75 F CA -0.645 57.458 58.000 0.171 0.000 0.964 75 F CB 1.951 40.969 39.000 0.031 0.000 1.258 75 F HN -0.013 nan 8.300 nan 0.000 0.484 76 S N 1.324 117.287 115.700 0.437 0.000 2.531 76 S HA 0.279 4.759 4.470 0.018 0.000 0.279 76 S C -0.143 174.609 174.600 0.253 0.000 1.305 76 S CA -0.444 57.941 58.200 0.309 0.000 1.058 76 S CB 0.486 63.846 63.200 0.267 0.000 0.899 76 S HN 0.420 nan 8.310 nan 0.000 0.493 77 R N 2.715 123.320 120.500 0.174 0.000 2.442 77 R HA 0.217 4.567 4.340 0.018 0.000 0.291 77 R C -0.643 175.724 176.300 0.111 0.000 1.069 77 R CA 0.061 56.234 56.100 0.121 0.000 1.022 77 R CB -0.104 30.248 30.300 0.086 0.000 0.976 77 R HN 0.424 nan 8.270 nan 0.000 0.443 78 I N 7.740 128.366 120.570 0.094 0.000 2.377 78 I HA 0.375 4.556 4.170 0.018 0.000 0.293 78 I C -1.994 174.129 176.117 0.010 0.000 0.987 78 I CA -2.881 58.491 61.300 0.119 0.000 1.185 78 I CB 1.362 39.467 38.000 0.175 0.000 1.341 78 I HN 0.590 nan 8.210 nan 0.000 0.455 79 P HA 0.275 nan 4.420 nan 0.000 0.274 79 P C -2.728 174.280 177.300 -0.487 0.000 1.246 79 P CA -1.763 61.160 63.100 -0.296 0.000 0.795 79 P CB -0.468 31.075 31.700 -0.262 0.000 1.006 80 P HA -0.063 nan 4.420 nan 0.000 0.264 80 P C 0.853 177.709 177.300 -0.739 0.000 1.183 80 P CA 0.625 63.287 63.100 -0.730 0.000 0.763 80 P CB -0.028 31.131 31.700 -0.902 0.000 0.807 81 A N 3.874 126.300 122.820 -0.657 0.000 1.997 81 A HA -0.293 4.037 4.320 0.018 0.000 0.221 81 A C 2.152 179.312 177.584 -0.706 0.000 1.172 81 A CA 1.826 53.320 52.037 -0.906 0.000 0.645 81 A CB -1.198 16.921 19.000 -1.469 0.000 0.813 81 A HN 0.674 nan 8.150 nan 0.000 0.454 82 Q N -1.680 117.839 119.800 -0.469 0.000 2.135 82 Q HA -0.243 4.108 4.340 0.018 0.000 0.204 82 Q C 1.696 177.599 176.000 -0.161 0.000 0.981 82 Q CA 1.890 57.551 55.803 -0.237 0.000 0.856 82 Q CB -0.278 28.278 28.738 -0.303 0.000 0.902 82 Q HN 0.730 nan 8.270 nan 0.000 0.425 83 Y N -0.250 119.746 120.300 -0.506 0.000 2.207 83 Y HA -0.256 4.305 4.550 0.018 0.000 0.287 83 Y C 1.973 177.695 175.900 -0.297 0.000 1.156 83 Y CA 0.883 58.717 58.100 -0.443 0.000 1.182 83 Y CB -1.079 37.189 38.460 -0.320 0.000 0.979 83 Y HN 0.242 nan 8.280 nan 0.000 0.521 84 Y N -0.427 119.958 120.300 0.142 0.000 2.053 84 Y HA -0.261 4.299 4.550 0.017 0.000 0.277 84 Y C 2.646 178.529 175.900 -0.029 0.000 1.159 84 Y CA 1.120 59.310 58.100 0.150 0.000 1.125 84 Y CB -1.426 37.209 38.460 0.291 0.000 0.969 84 Y HN 0.044 nan 8.280 nan 0.000 0.492 85 A N 0.094 122.798 122.820 -0.194 0.000 2.172 85 A HA -0.129 4.202 4.320 0.018 0.000 0.216 85 A C 2.096 179.591 177.584 -0.147 0.000 1.154 85 A CA 1.100 52.849 52.037 -0.479 0.000 0.701 85 A CB -0.582 18.015 19.000 -0.672 0.000 0.789 85 A HN 0.501 nan 8.150 nan 0.000 0.465 86 R N -0.480 119.906 120.500 -0.191 0.000 2.246 86 R HA 0.293 4.644 4.340 0.018 0.000 0.199 86 R C 1.055 177.390 176.300 0.057 0.000 0.984 86 R CA 0.404 56.319 56.100 -0.308 0.000 1.015 86 R CB -0.154 29.525 30.300 -1.035 0.000 0.930 86 R HN 0.439 nan 8.270 nan 0.000 0.475 87 A N 1.679 124.640 122.820 0.235 0.000 2.296 87 A HA 0.038 4.368 4.320 0.018 0.000 0.264 87 A C 0.925 178.631 177.584 0.205 0.000 1.097 87 A CA -0.358 51.870 52.037 0.318 0.000 0.811 87 A CB 0.379 19.561 19.000 0.303 0.000 1.072 87 A HN 0.395 nan 8.150 nan 0.000 0.495 88 E N -0.081 120.215 120.200 0.160 0.000 2.371 88 E HA -0.070 4.291 4.350 0.018 0.000 0.194 88 E C -0.132 176.540 176.600 0.121 0.000 1.012 88 E CA 0.668 57.141 56.400 0.121 0.000 0.860 88 E CB -0.175 29.575 29.700 0.083 0.000 0.811 88 E HN 0.603 nan 8.360 nan 0.000 0.502 89 N N 0.824 119.606 118.700 0.136 0.000 2.886 89 N HA 0.143 4.894 4.740 0.018 0.000 0.285 89 N C 0.610 176.234 175.510 0.191 0.000 1.706 89 N CA -0.207 52.922 53.050 0.132 0.000 0.904 89 N CB 0.903 39.445 38.487 0.091 0.000 1.224 89 N HN 0.113 nan 8.380 nan 0.000 0.488 90 G N -0.008 108.952 108.800 0.267 0.000 2.403 90 G HA2 -0.146 3.825 3.960 0.018 0.000 0.216 90 G HA3 -0.146 3.825 3.960 0.018 0.000 0.216 90 G C 1.131 176.281 174.900 0.418 0.000 1.154 90 G CA 0.603 45.953 45.100 0.416 0.000 0.784 90 G HN 0.264 nan 8.290 nan 0.000 0.538 91 V N 0.725 120.762 119.914 0.205 0.000 2.307 91 V HA -0.168 3.962 4.120 0.018 0.000 0.245 91 V C 2.574 178.692 176.094 0.039 0.000 1.045 91 V CA 2.270 64.590 62.300 0.033 0.000 1.024 91 V CB -0.394 31.383 31.823 -0.076 0.000 0.651 91 V HN 0.585 nan 8.190 nan 0.000 0.449 92 E N 0.081 120.312 120.200 0.052 0.000 2.085 92 E HA -0.219 4.141 4.350 0.018 0.000 0.194 92 E C 2.198 178.823 176.600 0.041 0.000 0.994 92 E CA 1.471 57.888 56.400 0.028 0.000 0.801 92 E CB -0.135 29.584 29.700 0.031 0.000 0.743 92 E HN 0.561 nan 8.360 nan 0.000 0.453 93 L N 0.070 121.361 121.223 0.112 0.000 2.156 93 L HA -0.052 4.299 4.340 0.018 0.000 0.208 93 L C 2.607 179.484 176.870 0.012 0.000 1.095 93 L CA 0.764 55.701 54.840 0.161 0.000 0.770 93 L CB -0.385 41.866 42.059 0.320 0.000 0.914 93 L HN 0.231 nan 8.230 nan 0.000 0.439 94 A N -0.496 122.227 122.820 -0.162 0.000 1.969 94 A HA -0.195 4.135 4.320 0.018 0.000 0.218 94 A C 2.301 179.728 177.584 -0.260 0.000 1.169 94 A CA 1.340 52.983 52.037 -0.657 0.000 0.635 94 A CB -0.327 18.538 19.000 -0.224 0.000 0.810 94 A HN 0.323 nan 8.150 nan 0.000 0.445 95 E N 0.231 120.361 120.200 -0.117 0.000 2.107 95 E HA -0.180 4.181 4.350 0.018 0.000 0.191 95 E C 2.026 178.596 176.600 -0.050 0.000 0.982 95 E CA 1.259 57.608 56.400 -0.085 0.000 0.809 95 E CB -0.246 29.418 29.700 -0.060 0.000 0.756 95 E HN 0.763 nan 8.360 nan 0.000 0.459 96 Q N -0.520 119.266 119.800 -0.023 0.000 2.050 96 Q HA -0.095 4.256 4.340 0.018 0.000 0.202 96 Q C 2.177 178.251 176.000 0.124 0.000 0.980 96 Q CA 1.363 57.199 55.803 0.055 0.000 0.840 96 Q CB -0.341 28.427 28.738 0.049 0.000 0.898 96 Q HN 0.350 nan 8.270 nan 0.000 0.424 97 G N 0.359 109.210 108.800 0.084 0.000 2.440 97 G HA2 -0.253 3.718 3.960 0.018 0.000 0.218 97 G HA3 -0.253 3.718 3.960 0.018 0.000 0.218 97 G C 1.326 176.177 174.900 -0.081 0.000 1.154 97 G CA 0.891 46.109 45.100 0.197 0.000 0.767 97 G HN 0.481 nan 8.290 nan 0.000 0.552 98 G N -0.245 108.208 108.800 -0.579 0.000 2.404 98 G HA2 -0.216 3.755 3.960 0.018 0.000 0.215 98 G HA3 -0.216 3.755 3.960 0.018 0.000 0.215 98 G C 1.605 176.279 174.900 -0.378 0.000 1.174 98 G CA 0.882 45.259 45.100 -1.206 0.000 0.780 98 G HN 0.490 nan 8.290 nan 0.000 0.537 99 W N 0.701 121.839 121.300 -0.269 0.000 2.363 99 W HA 0.024 4.695 4.660 0.018 0.000 0.296 99 W C 2.138 178.660 176.519 0.005 0.000 1.212 99 W CA 1.210 58.498 57.345 -0.095 0.000 1.260 99 W CB -0.162 29.266 29.460 -0.052 0.000 1.131 99 W HN 0.154 nan 8.180 nan 0.000 0.530 100 L N 0.749 122.111 121.223 0.231 0.000 2.072 100 L HA -0.140 4.211 4.340 0.018 0.000 0.205 100 L C 2.520 179.436 176.870 0.076 0.000 1.079 100 L CA 2.173 57.119 54.840 0.176 0.000 0.752 100 L CB -1.085 41.154 42.059 0.300 0.000 0.906 100 L HN 0.124 nan 8.230 nan 0.000 0.436 101 M N -0.284 119.363 119.600 0.077 0.000 2.065 101 M HA -0.204 4.287 4.480 0.018 0.000 0.259 101 M C 2.210 178.532 176.300 0.036 0.000 1.069 101 M CA 2.375 57.736 55.300 0.100 0.000 1.110 101 M CB -0.831 31.852 32.600 0.138 0.000 1.328 101 M HN 0.379 nan 8.290 nan 0.000 0.405 102 A N -0.065 122.716 122.820 -0.065 0.000 1.902 102 A HA 0.024 4.355 4.320 0.018 0.000 0.217 102 A C 2.360 179.887 177.584 -0.095 0.000 1.181 102 A CA 2.153 54.142 52.037 -0.080 0.000 0.623 102 A CB -1.126 17.807 19.000 -0.112 0.000 0.818 102 A HN 0.670 nan 8.150 nan 0.000 0.443 103 A N -0.146 122.540 122.820 -0.223 0.000 1.898 103 A HA -0.143 4.188 4.320 0.018 0.000 0.216 103 A C 1.919 179.528 177.584 0.042 0.000 1.181 103 A CA 1.532 53.468 52.037 -0.169 0.000 0.620 103 A CB -0.469 18.083 19.000 -0.747 0.000 0.819 103 A HN 0.628 nan 8.150 nan 0.000 0.442 104 E N -0.126 120.110 120.200 0.059 0.000 2.152 104 E HA -0.085 4.276 4.350 0.018 0.000 0.192 104 E C 1.942 178.657 176.600 0.192 0.000 0.983 104 E CA 0.756 57.195 56.400 0.065 0.000 0.818 104 E CB -0.254 29.504 29.700 0.097 0.000 0.758 104 E HN 0.607 nan 8.360 nan 0.000 0.467 105 L N 0.817 122.164 121.223 0.207 0.000 1.994 105 L HA -0.205 4.146 4.340 0.018 0.000 0.208 105 L C 2.536 179.442 176.870 0.060 0.000 1.071 105 L CA 1.108 56.067 54.840 0.199 0.000 0.745 105 L CB -0.431 41.684 42.059 0.094 0.000 0.892 105 L HN 0.166 nan 8.230 nan 0.000 0.431 106 I N 0.139 120.659 120.570 -0.083 0.000 2.208 106 I HA -0.316 3.865 4.170 0.018 0.000 0.245 106 I C 2.723 178.569 176.117 -0.451 0.000 1.097 106 I CA 1.263 62.385 61.300 -0.298 0.000 1.363 106 I CB -0.480 37.254 38.000 -0.445 0.000 1.051 106 I HN 0.230 nan 8.210 nan 0.000 0.413 107 A N -0.328 122.247 122.820 -0.407 0.000 2.131 107 A HA -0.230 4.101 4.320 0.018 0.000 0.220 107 A C 1.461 178.740 177.584 -0.507 0.000 1.158 107 A CA 1.660 53.442 52.037 -0.425 0.000 0.665 107 A CB -0.921 17.912 19.000 -0.278 0.000 0.795 107 A HN 0.575 nan 8.150 nan 0.000 0.460 108 H N -2.247 116.703 119.070 -0.200 0.000 2.512 108 H HA 0.269 4.836 4.556 0.018 0.000 0.276 108 H C -0.115 175.163 175.328 -0.083 0.000 1.126 108 H CA 0.215 56.191 56.048 -0.120 0.000 1.060 108 H CB 0.479 30.211 29.762 -0.049 0.000 1.646 108 H HN 0.381 nan 8.280 nan 0.000 0.571 109 D N 0.091 120.452 120.400 -0.065 0.000 2.981 109 D HA -0.155 4.496 4.640 0.018 0.000 0.223 109 D C -0.909 175.382 176.300 -0.014 0.000 1.151 109 D CA 0.355 54.318 54.000 -0.061 0.000 0.827 109 D CB -1.213 39.562 40.800 -0.042 0.000 1.101 109 D HN 0.157 nan 8.370 nan 0.000 0.426 110 V N 0.872 120.791 119.914 0.007 0.000 2.439 110 V HA 0.233 4.364 4.120 0.018 0.000 0.282 110 V C 1.472 177.556 176.094 -0.016 0.000 1.039 110 V CA -0.499 61.818 62.300 0.028 0.000 0.913 110 V CB 1.785 33.661 31.823 0.088 0.000 0.983 110 V HN 0.050 nan 8.190 nan 0.000 0.460 111 D N 3.155 123.550 120.400 -0.007 0.000 2.097 111 D HA 0.001 4.652 4.640 0.018 0.000 0.197 111 D C 0.217 176.504 176.300 -0.022 0.000 0.984 111 D CA 1.551 55.546 54.000 -0.009 0.000 0.826 111 D CB 0.401 41.216 40.800 0.026 0.000 0.973 111 D HN 0.493 nan 8.370 nan 0.000 0.460 112 L N -3.337 117.849 121.223 -0.062 0.000 2.540 112 L HA 0.501 4.852 4.340 0.018 0.000 0.256 112 L C -0.706 175.992 176.870 -0.286 0.000 1.001 112 L CA -0.955 53.804 54.840 -0.135 0.000 0.843 112 L CB 2.200 44.191 42.059 -0.114 0.000 1.436 112 L HN -0.366 nan 8.230 nan 0.000 0.410 113 S N 0.459 116.017 115.700 -0.235 0.000 2.509 113 S HA 0.733 5.214 4.470 0.018 0.000 0.297 113 S C -0.757 173.670 174.600 -0.289 0.000 1.118 113 S CA -0.463 57.575 58.200 -0.270 0.000 1.074 113 S CB 0.332 63.488 63.200 -0.074 0.000 1.038 113 S HN 0.454 nan 8.310 nan 0.000 0.498 114 F N 3.875 123.767 119.950 -0.096 0.000 2.541 114 F HA 0.540 5.078 4.527 0.018 0.000 0.347 114 F C 0.844 176.618 175.800 -0.043 0.000 1.242 114 F CA 0.085 58.021 58.000 -0.107 0.000 1.123 114 F CB 0.023 38.884 39.000 -0.232 0.000 1.354 114 F HN 0.692 nan 8.300 nan 0.000 0.621 115 A N 4.379 127.289 122.820 0.151 0.000 2.597 115 A HA 0.705 5.036 4.320 0.018 0.000 0.292 115 A C -3.078 174.619 177.584 0.188 0.000 1.057 115 A CA -1.395 50.730 52.037 0.146 0.000 0.674 115 A CB 1.641 20.754 19.000 0.190 0.000 1.278 115 A HN 0.196 nan 8.150 nan 0.000 0.416 116 P HA 0.481 nan 4.420 nan 0.000 0.285 116 P C -0.437 176.900 177.300 0.060 0.000 1.269 116 P CA -0.358 62.815 63.100 0.122 0.000 0.844 116 P CB 1.302 33.068 31.700 0.110 0.000 1.094 117 V N 3.301 123.255 119.914 0.066 0.000 2.485 117 V HA -0.021 4.110 4.120 0.018 0.000 0.287 117 V C 1.551 177.699 176.094 0.090 0.000 1.022 117 V CA 0.646 62.961 62.300 0.025 0.000 1.067 117 V CB -0.348 31.482 31.823 0.013 0.000 0.967 117 V HN 0.428 nan 8.190 nan 0.000 0.479 118 L N 3.265 124.462 121.223 -0.043 0.000 2.857 118 L HA 0.294 4.645 4.340 0.018 0.000 0.249 118 L C 0.383 177.134 176.870 -0.197 0.000 1.172 118 L CA -0.218 54.469 54.840 -0.255 0.000 0.980 118 L CB 0.148 41.739 42.059 -0.779 0.000 1.299 118 L HN 0.604 nan 8.230 nan 0.000 0.535 119 D N 1.423 121.861 120.400 0.064 0.000 2.382 119 D HA 0.142 4.792 4.640 0.018 0.000 0.240 119 D C -0.178 176.152 176.300 0.049 0.000 1.146 119 D CA 0.448 54.534 54.000 0.143 0.000 0.897 119 D CB 1.638 42.572 40.800 0.224 0.000 1.197 119 D HN 0.006 nan 8.370 nan 0.000 0.432 120 M N 0.766 120.380 119.600 0.022 0.000 2.311 120 M HA 0.457 4.948 4.480 0.018 0.000 0.325 120 M C -0.149 176.071 176.300 -0.132 0.000 1.061 120 M CA 0.123 55.385 55.300 -0.064 0.000 0.957 120 M CB 1.382 33.951 32.600 -0.050 0.000 1.646 120 M HN 0.607 nan 8.290 nan 0.000 0.434 121 G N 3.157 111.755 108.800 -0.337 0.000 2.662 121 G HA2 -0.174 3.797 3.960 0.018 0.000 0.686 121 G HA3 -0.174 3.797 3.960 0.018 0.000 0.686 121 G C -0.791 173.852 174.900 -0.428 0.000 1.271 121 G CA -0.566 44.244 45.100 -0.483 0.000 0.816 121 G HN 0.795 nan 8.290 nan 0.000 0.608 122 F N 0.438 120.386 119.950 -0.004 0.000 2.706 122 F HA 0.442 4.980 4.527 0.018 0.000 0.313 122 F C 2.392 178.184 175.800 -0.013 0.000 1.096 122 F CA 0.514 58.504 58.000 -0.018 0.000 1.219 122 F CB 0.619 39.600 39.000 -0.031 0.000 1.051 122 F HN 0.681 nan 8.300 nan 0.000 0.568 123 A N -0.479 122.403 122.820 0.103 0.000 2.168 123 A HA -0.080 4.251 4.320 0.018 0.000 0.215 123 A C 1.004 178.620 177.584 0.053 0.000 1.152 123 A CA 0.347 52.427 52.037 0.071 0.000 0.716 123 A CB -0.932 18.091 19.000 0.037 0.000 0.794 123 A HN 0.431 nan 8.150 nan 0.000 0.465 124 C N 0.890 120.225 119.300 0.058 0.000 2.373 124 C HA 0.337 4.808 4.460 0.018 0.000 0.354 124 C C 1.858 176.866 174.990 0.029 0.000 1.249 124 C CA -0.628 58.421 59.018 0.051 0.000 1.784 124 C CB -0.567 27.228 27.740 0.091 0.000 2.408 124 C HN 0.662 nan 8.230 nan 0.000 0.542 125 K N 4.147 124.555 120.400 0.012 0.000 2.113 125 K HA -0.178 4.153 4.320 0.018 0.000 0.208 125 K C 1.815 178.398 176.600 -0.028 0.000 1.047 125 K CA 2.079 58.363 56.287 -0.004 0.000 0.928 125 K CB -0.110 32.384 32.500 -0.010 0.000 0.716 125 K HN 0.875 nan 8.250 nan 0.000 0.446 126 A N 0.808 123.598 122.820 -0.050 0.000 2.016 126 A HA -0.023 4.308 4.320 0.018 0.000 0.217 126 A C 1.882 179.393 177.584 -0.122 0.000 1.162 126 A CA 0.663 52.640 52.037 -0.101 0.000 0.662 126 A CB -0.105 18.804 19.000 -0.151 0.000 0.812 126 A HN 0.213 nan 8.150 nan 0.000 0.450 127 I N -1.155 119.358 120.570 -0.095 0.000 2.405 127 I HA 0.156 4.337 4.170 0.018 0.000 0.236 127 I C 2.147 178.264 176.117 0.000 0.000 1.071 127 I CA 1.471 62.741 61.300 -0.050 0.000 1.398 127 I CB -2.275 35.721 38.000 -0.006 0.000 1.162 127 I HN 0.421 nan 8.210 nan 0.000 0.432 128 G N 2.889 111.723 108.800 0.057 0.000 2.622 128 G HA2 -0.409 3.561 3.960 0.018 0.000 0.307 128 G HA3 -0.409 3.561 3.960 0.018 0.000 0.307 128 G C 0.546 175.497 174.900 0.086 0.000 1.226 128 G CA 0.842 45.989 45.100 0.078 0.000 0.997 128 G HN 0.584 nan 8.290 nan 0.000 0.551 129 N N 1.393 120.042 118.700 -0.085 0.000 2.501 129 N HA 0.086 4.836 4.740 0.018 0.000 0.195 129 N C 1.649 177.043 175.510 -0.193 0.000 1.213 129 N CA 1.041 53.970 53.050 -0.201 0.000 0.864 129 N CB -0.123 38.196 38.487 -0.280 0.000 0.999 129 N HN 0.712 nan 8.380 nan 0.000 0.454 130 R N -0.565 119.863 120.500 -0.120 0.000 2.275 130 R HA 0.235 4.585 4.340 0.018 0.000 0.199 130 R C 0.378 176.567 176.300 -0.184 0.000 0.989 130 R CA 0.455 56.450 56.100 -0.175 0.000 1.016 130 R CB 0.157 30.396 30.300 -0.101 0.000 0.918 130 R HN 0.261 nan 8.270 nan 0.000 0.473 131 A N 0.046 122.852 122.820 -0.023 0.000 2.316 131 A HA 0.250 4.581 4.320 0.018 0.000 0.284 131 A C 0.178 177.787 177.584 0.041 0.000 1.115 131 A CA -0.442 51.629 52.037 0.056 0.000 0.812 131 A CB 0.184 19.269 19.000 0.143 0.000 1.064 131 A HN 0.183 nan 8.150 nan 0.000 0.489 132 F N 1.392 121.392 119.950 0.083 0.000 2.502 132 F HA 0.277 4.814 4.527 0.017 0.000 0.298 132 F C 1.602 177.479 175.800 0.129 0.000 1.111 132 F CA 1.591 59.653 58.000 0.103 0.000 1.445 132 F CB 0.186 39.246 39.000 0.099 0.000 1.081 132 F HN 0.790 nan 8.300 nan 0.000 0.558 133 G N -0.946 108.011 108.800 0.262 0.000 2.441 133 G HA2 0.254 4.225 3.960 0.018 0.000 0.294 133 G HA3 0.254 4.225 3.960 0.018 0.000 0.294 133 G C -0.493 174.252 174.900 -0.257 0.000 1.393 133 G CA -0.577 44.592 45.100 0.115 0.000 0.796 133 G HN -0.011 nan 8.290 nan 0.000 0.494 134 E N -0.365 119.658 120.200 -0.296 0.000 2.562 134 E HA 0.163 4.524 4.350 0.018 0.000 0.214 134 E C -0.461 176.029 176.600 -0.183 0.000 0.979 134 E CA 0.001 56.149 56.400 -0.420 0.000 1.002 134 E CB 0.538 29.997 29.700 -0.401 0.000 1.048 134 E HN 0.588 nan 8.360 nan 0.000 0.488 135 D N -1.570 118.775 120.400 -0.090 0.000 2.570 135 D HA 0.073 4.724 4.640 0.018 0.000 0.244 135 D C 1.049 177.338 176.300 -0.018 0.000 1.178 135 D CA -0.599 53.376 54.000 -0.043 0.000 0.881 135 D CB 1.771 42.561 40.800 -0.016 0.000 1.453 135 D HN -0.270 nan 8.370 nan 0.000 0.447 136 V N 0.588 120.495 119.914 -0.013 0.000 2.324 136 V HA -0.288 3.843 4.120 0.018 0.000 0.250 136 V C 2.366 178.460 176.094 -0.000 0.000 1.060 136 V CA 1.767 64.061 62.300 -0.010 0.000 1.042 136 V CB -0.594 31.226 31.823 -0.005 0.000 0.650 136 V HN 0.560 nan 8.190 nan 0.000 0.450 137 Q N -0.430 119.379 119.800 0.014 0.000 2.137 137 Q HA -0.090 4.261 4.340 0.018 0.000 0.198 137 Q C 2.377 178.410 176.000 0.056 0.000 0.960 137 Q CA 1.829 57.644 55.803 0.020 0.000 0.847 137 Q CB -0.699 28.051 28.738 0.020 0.000 0.915 137 Q HN 0.688 nan 8.270 nan 0.000 0.448 138 T N 0.905 115.520 114.554 0.103 0.000 2.777 138 T HA -0.067 4.294 4.350 0.018 0.000 0.266 138 T C 2.143 177.014 174.700 0.284 0.000 1.040 138 T CA 1.217 63.459 62.100 0.236 0.000 1.141 138 T CB -0.263 68.714 68.868 0.181 0.000 0.868 138 T HN 0.005 nan 8.240 nan 0.000 0.444 139 V N 1.691 121.688 119.914 0.139 0.000 2.233 139 V HA -0.144 3.986 4.120 0.018 0.000 0.247 139 V C 2.556 178.644 176.094 -0.010 0.000 1.050 139 V CA 1.568 63.928 62.300 0.100 0.000 1.010 139 V CB -0.787 31.048 31.823 0.020 0.000 0.637 139 V HN 0.406 nan 8.190 nan 0.000 0.444 140 L N -0.394 120.805 121.223 -0.040 0.000 1.989 140 L HA -0.266 4.085 4.340 0.018 0.000 0.211 140 L C 2.651 179.455 176.870 -0.110 0.000 1.071 140 L CA 2.184 56.971 54.840 -0.088 0.000 0.749 140 L CB -0.613 41.408 42.059 -0.063 0.000 0.890 140 L HN 0.327 nan 8.230 nan 0.000 0.431 141 K N -0.647 119.696 120.400 -0.094 0.000 2.032 141 K HA -0.228 4.103 4.320 0.018 0.000 0.209 141 K C 1.996 178.411 176.600 -0.309 0.000 1.048 141 K CA 1.953 58.114 56.287 -0.210 0.000 0.927 141 K CB -0.051 32.292 32.500 -0.262 0.000 0.712 141 K HN 0.402 nan 8.250 nan 0.000 0.441 142 H N -1.149 117.882 119.070 -0.066 0.000 2.465 142 H HA 0.023 4.589 4.556 0.017 0.000 0.289 142 H C 2.272 177.307 175.328 -0.489 0.000 1.022 142 H CA 1.237 57.236 56.048 -0.083 0.000 1.340 142 H CB 0.239 30.125 29.762 0.207 0.000 1.437 142 H HN 0.289 nan 8.280 nan 0.000 0.539 143 S N -0.277 115.019 115.700 -0.673 0.000 2.387 143 S HA -0.139 4.342 4.470 0.018 0.000 0.226 143 S C 2.113 176.498 174.600 -0.359 0.000 1.026 143 S CA 1.111 58.737 58.200 -0.956 0.000 0.972 143 S CB -0.331 62.432 63.200 -0.728 0.000 0.814 143 S HN 0.242 nan 8.310 nan 0.000 0.477 144 S N 2.727 118.290 115.700 -0.228 0.000 2.359 144 S HA 0.015 4.496 4.470 0.018 0.000 0.224 144 S C 2.384 176.932 174.600 -0.088 0.000 1.035 144 S CA 1.153 59.280 58.200 -0.122 0.000 1.018 144 S CB -1.025 62.112 63.200 -0.106 0.000 0.876 144 S HN 0.803 nan 8.310 nan 0.000 0.448 145 A N 1.401 124.157 122.820 -0.106 0.000 1.859 145 A HA -0.155 4.175 4.320 0.018 0.000 0.217 145 A C 1.915 179.483 177.584 -0.027 0.000 1.198 145 A CA 1.822 53.818 52.037 -0.068 0.000 0.629 145 A CB -1.176 17.781 19.000 -0.071 0.000 0.830 145 A HN 0.469 nan 8.150 nan 0.000 0.446 146 F N 0.140 119.981 119.950 -0.182 0.000 2.120 146 F HA -0.211 4.326 4.527 0.017 0.000 0.300 146 F C 2.034 177.818 175.800 -0.028 0.000 1.095 146 F CA 2.045 59.988 58.000 -0.095 0.000 1.249 146 F CB -0.149 38.821 39.000 -0.051 0.000 0.995 146 F HN 0.258 nan 8.300 nan 0.000 0.480 147 L N -0.034 121.264 121.223 0.124 0.000 2.109 147 L HA -0.142 4.209 4.340 0.018 0.000 0.207 147 L C 2.585 179.467 176.870 0.020 0.000 1.086 147 L CA 1.178 56.072 54.840 0.090 0.000 0.760 147 L CB -0.450 41.645 42.059 0.061 0.000 0.910 147 L HN 0.024 nan 8.230 nan 0.000 0.437 148 R N -0.209 120.290 120.500 -0.000 0.000 2.127 148 R HA -0.139 4.212 4.340 0.018 0.000 0.238 148 R C 2.161 178.474 176.300 0.021 0.000 1.134 148 R CA 1.237 57.339 56.100 0.004 0.000 0.975 148 R CB -0.707 29.586 30.300 -0.012 0.000 0.865 148 R HN 0.563 nan 8.270 nan 0.000 0.447 149 G N 0.727 109.520 108.800 -0.011 0.000 2.402 149 G HA2 -0.239 3.732 3.960 0.018 0.000 0.216 149 G HA3 -0.239 3.732 3.960 0.018 0.000 0.216 149 G C 1.433 176.374 174.900 0.069 0.000 1.162 149 G CA 0.433 45.572 45.100 0.063 0.000 0.777 149 G HN 0.147 nan 8.290 nan 0.000 0.539 150 M N -0.178 119.388 119.600 -0.056 0.000 2.086 150 M HA -0.007 4.484 4.480 0.018 0.000 0.261 150 M C 2.569 178.886 176.300 0.028 0.000 1.067 150 M CA 1.543 56.819 55.300 -0.040 0.000 1.116 150 M CB -0.189 32.399 32.600 -0.021 0.000 1.348 150 M HN 0.057 nan 8.290 nan 0.000 0.407 151 K N 0.370 120.798 120.400 0.046 0.000 2.097 151 K HA -0.060 4.271 4.320 0.018 0.000 0.206 151 K C 1.922 178.575 176.600 0.087 0.000 1.049 151 K CA 1.469 57.792 56.287 0.060 0.000 0.933 151 K CB -0.295 32.235 32.500 0.050 0.000 0.717 151 K HN 0.323 nan 8.250 nan 0.000 0.442 152 A N 0.276 123.173 122.820 0.127 0.000 1.933 152 A HA -0.124 4.206 4.320 0.018 0.000 0.218 152 A C 1.917 179.632 177.584 0.220 0.000 1.175 152 A CA 1.822 53.969 52.037 0.183 0.000 0.628 152 A CB -0.609 18.538 19.000 0.246 0.000 0.814 152 A HN 0.195 nan 8.150 nan 0.000 0.444 153 V N -3.585 116.442 119.914 0.188 0.000 3.646 153 V HA 0.516 4.646 4.120 0.018 0.000 0.277 153 V C 1.264 177.429 176.094 0.118 0.000 1.274 153 V CA 0.424 62.807 62.300 0.138 0.000 1.164 153 V CB -1.056 30.746 31.823 -0.035 0.000 0.926 153 V HN 1.457 nan 8.190 nan 0.000 0.442 154 G N 0.316 109.170 108.800 0.091 0.000 2.137 154 G HA2 -0.306 3.665 3.960 0.018 0.000 0.237 154 G HA3 -0.306 3.665 3.960 0.018 0.000 0.237 154 G C -0.135 174.789 174.900 0.039 0.000 1.002 154 G CA 0.436 45.575 45.100 0.066 0.000 0.702 154 G HN 0.689 nan 8.290 nan 0.000 0.515 155 M N 1.194 120.813 119.600 0.032 0.000 2.180 155 M HA 0.723 5.214 4.480 0.018 0.000 0.350 155 M C 0.706 177.030 176.300 0.039 0.000 1.125 155 M CA -0.172 55.139 55.300 0.019 0.000 1.031 155 M CB 1.054 33.652 32.600 -0.003 0.000 1.623 155 M HN 0.695 nan 8.290 nan 0.000 0.451 156 A N 3.159 126.008 122.820 0.049 0.000 2.425 156 A HA 0.524 4.855 4.320 0.018 0.000 0.242 156 A C 0.025 177.663 177.584 0.090 0.000 1.077 156 A CA -0.110 51.973 52.037 0.075 0.000 0.781 156 A CB 0.081 19.139 19.000 0.096 0.000 1.020 156 A HN 0.830 nan 8.150 nan 0.000 0.494 157 T N -1.234 113.390 114.554 0.116 0.000 2.885 157 T HA 0.695 5.056 4.350 0.018 0.000 0.285 157 T C -0.469 174.340 174.700 0.181 0.000 1.019 157 T CA -0.530 61.652 62.100 0.136 0.000 1.010 157 T CB 1.503 70.445 68.868 0.123 0.000 1.022 157 T HN 0.490 nan 8.240 nan 0.000 0.466 158 T N 2.165 116.836 114.554 0.195 0.000 2.930 158 T HA 0.593 4.954 4.350 0.018 0.000 0.313 158 T C 0.528 175.330 174.700 0.170 0.000 1.019 158 T CA -0.771 61.476 62.100 0.245 0.000 1.004 158 T CB 0.900 70.002 68.868 0.389 0.000 0.987 158 T HN 1.052 nan 8.240 nan 0.000 0.456 159 G N 3.135 112.012 108.800 0.129 0.000 2.406 159 G HA2 0.556 4.527 3.960 0.018 0.000 0.251 159 G HA3 0.556 4.527 3.960 0.018 0.000 0.251 159 G C -0.356 174.640 174.900 0.161 0.000 1.271 159 G CA -0.475 44.696 45.100 0.118 0.000 0.859 159 G HN 0.745 nan 8.290 nan 0.000 0.540 160 K N 1.040 121.500 120.400 0.100 0.000 2.512 160 K HA 0.484 4.815 4.320 0.018 0.000 0.263 160 K C -1.707 174.918 176.600 0.042 0.000 0.966 160 K CA -1.145 55.119 56.287 -0.038 0.000 0.851 160 K CB 1.844 34.031 32.500 -0.521 0.000 1.395 160 K HN 0.480 nan 8.250 nan 0.000 0.440 161 H N 1.202 120.504 119.070 0.387 0.000 2.718 161 H HA 0.261 4.826 4.556 0.015 0.000 0.295 161 H C -1.277 174.052 175.328 0.002 0.000 1.051 161 H CA -0.593 55.576 56.048 0.203 0.000 1.260 161 H CB 0.475 30.341 29.762 0.172 0.000 1.403 161 H HN 0.498 nan 8.280 nan 0.000 0.488 162 F N 5.972 125.727 119.950 -0.325 0.000 2.607 162 F HA 0.139 4.678 4.527 0.021 0.000 0.374 162 F C -1.604 173.772 175.800 -0.707 0.000 1.104 162 F CA -1.976 55.436 58.000 -0.980 0.000 1.296 162 F CB 1.052 39.587 39.000 -0.776 0.000 1.085 162 F HN 0.412 nan 8.300 nan 0.000 0.584 163 P HA 0.253 nan 4.420 nan 0.000 0.258 163 P C -0.551 176.095 177.300 -1.090 0.000 1.416 163 P CA 0.421 62.190 63.100 -2.219 0.000 0.927 163 P CB 0.152 30.453 31.700 -2.333 0.000 1.444 164 G N 0.215 108.693 108.800 -0.537 0.000 2.873 164 G HA2 -0.100 3.871 3.960 0.018 0.000 0.507 164 G HA3 -0.100 3.871 3.960 0.018 0.000 0.507 164 G C -0.607 174.351 174.900 0.097 0.000 1.440 164 G CA -0.598 44.540 45.100 0.063 0.000 1.016 164 G HN 0.181 nan 8.290 nan 0.000 0.615 165 H N 1.797 120.932 119.070 0.108 0.000 2.755 165 H HA 0.222 4.788 4.556 0.016 0.000 0.273 165 H C 2.141 177.485 175.328 0.028 0.000 1.055 165 H CA 1.166 57.239 56.048 0.041 0.000 1.191 165 H CB 0.518 30.291 29.762 0.019 0.000 1.536 165 H HN 0.722 nan 8.280 nan 0.000 0.529 166 G N -0.012 108.900 108.800 0.186 0.000 2.443 166 G HA2 -0.142 3.829 3.960 0.018 0.000 0.219 166 G HA3 -0.142 3.829 3.960 0.018 0.000 0.219 166 G C 1.408 176.344 174.900 0.061 0.000 1.131 166 G CA 0.665 45.828 45.100 0.105 0.000 0.775 166 G HN 0.380 nan 8.290 nan 0.000 0.547 167 A N -0.156 122.692 122.820 0.047 0.000 2.348 167 A HA 0.537 4.868 4.320 0.018 0.000 0.224 167 A C 0.704 178.290 177.584 0.003 0.000 1.227 167 A CA -0.204 51.846 52.037 0.020 0.000 0.885 167 A CB 0.344 19.355 19.000 0.020 0.000 0.933 167 A HN 0.092 nan 8.150 nan 0.000 0.506 168 V N 3.245 123.155 119.914 -0.007 0.000 2.420 168 V HA 0.003 4.134 4.120 0.018 0.000 0.274 168 V C 0.228 176.317 176.094 -0.007 0.000 1.003 168 V CA 0.475 62.746 62.300 -0.049 0.000 1.092 168 V CB -0.725 31.031 31.823 -0.111 0.000 1.002 168 V HN 0.319 nan 8.190 nan 0.000 0.473 174 L N 0.261 121.548 121.223 0.106 0.000 2.256 174 L HA 0.290 4.641 4.340 0.018 0.000 0.261 174 L C 1.953 178.891 176.870 0.114 0.000 1.022 174 L CA -0.630 54.271 54.840 0.102 0.000 0.828 174 L CB 0.816 42.940 42.059 0.108 0.000 1.374 174 L HN 0.148 nan 8.230 nan 0.000 0.436 175 E N -1.070 119.195 120.200 0.108 0.000 2.492 175 E HA -0.132 4.229 4.350 0.018 0.000 0.204 175 E C 0.068 176.755 176.600 0.144 0.000 1.073 175 E CA 1.091 57.552 56.400 0.101 0.000 0.887 175 E CB -0.066 29.691 29.700 0.094 0.000 0.813 175 E HN 0.459 nan 8.360 nan 0.000 0.562 176 T N 0.374 115.034 114.554 0.177 0.000 3.105 176 T HA 0.348 4.709 4.350 0.018 0.000 0.321 176 T C -2.919 171.877 174.700 0.160 0.000 1.135 176 T CA -2.159 60.051 62.100 0.183 0.000 1.053 176 T CB 1.625 70.560 68.868 0.111 0.000 1.133 176 T HN -0.159 nan 8.240 nan 0.000 0.463 177 P HA 0.422 nan 4.420 nan 0.000 0.274 177 P C -1.420 175.803 177.300 -0.129 0.000 1.231 177 P CA -0.185 62.922 63.100 0.012 0.000 0.790 177 P CB 0.260 31.917 31.700 -0.071 0.000 0.951 178 Y N -0.025 120.143 120.300 -0.219 0.000 2.499 178 Y HA 0.454 5.018 4.550 0.024 0.000 0.347 178 Y C -0.084 175.652 175.900 -0.273 0.000 0.987 178 Y CA -0.427 57.524 58.100 -0.248 0.000 1.044 178 Y CB 1.836 40.212 38.460 -0.140 0.000 1.245 178 Y HN 0.238 nan 8.280 nan 0.000 0.461 179 D N 1.944 122.204 120.400 -0.234 0.000 2.421 179 D HA 0.210 4.861 4.640 0.018 0.000 0.254 179 D C -0.462 175.858 176.300 0.034 0.000 1.238 179 D CA -0.305 53.609 54.000 -0.143 0.000 0.919 179 D CB 0.887 41.520 40.800 -0.278 0.000 1.152 179 D HN 0.751 nan 8.370 nan 0.000 0.552 180 E N 2.062 122.319 120.200 0.094 0.000 2.476 180 E HA 0.093 4.454 4.350 0.018 0.000 0.191 180 E C 0.262 176.952 176.600 0.150 0.000 1.064 180 E CA -0.161 56.328 56.400 0.148 0.000 0.866 180 E CB 0.491 30.259 29.700 0.112 0.000 0.952 180 E HN 0.285 nan 8.360 nan 0.000 0.492 181 R N 1.638 122.223 120.500 0.141 0.000 2.679 181 R HA -0.017 4.333 4.340 0.018 0.000 0.268 181 R C 1.132 177.483 176.300 0.085 0.000 1.044 181 R CA 0.278 56.438 56.100 0.100 0.000 1.105 181 R CB 0.191 30.544 30.300 0.089 0.000 0.989 181 R HN 0.317 nan 8.270 nan 0.000 0.447 182 E N 0.214 120.382 120.200 -0.054 0.000 2.481 182 E HA -0.040 4.321 4.350 0.018 0.000 0.195 182 E C 0.102 176.395 176.600 -0.511 0.000 1.047 182 E CA 0.423 56.570 56.400 -0.422 0.000 0.867 182 E CB 0.454 29.960 29.700 -0.323 0.000 0.858 182 E HN 0.396 nan 8.360 nan 0.000 0.513 183 T N 0.659 115.152 114.554 -0.102 0.000 2.916 183 T HA 0.469 4.830 4.350 0.018 0.000 0.298 183 T C -0.399 174.384 174.700 0.138 0.000 1.031 183 T CA -0.943 61.191 62.100 0.056 0.000 0.993 183 T CB 1.403 70.276 68.868 0.008 0.000 1.045 183 T HN 0.325 nan 8.240 nan 0.000 0.454 184 I N 1.963 122.641 120.570 0.180 0.000 3.569 184 I HA 0.589 4.770 4.170 0.018 0.000 0.334 184 I C 1.550 177.676 176.117 0.015 0.000 1.570 184 I CA -0.652 60.672 61.300 0.040 0.000 1.082 184 I CB 0.113 38.050 38.000 -0.106 0.000 1.323 184 I HN 0.543 nan 8.210 nan 0.000 0.489 185 A N 1.206 124.065 122.820 0.065 0.000 1.908 185 A HA -0.221 4.110 4.320 0.018 0.000 0.218 185 A C 2.301 179.912 177.584 0.044 0.000 1.181 185 A CA 2.029 54.103 52.037 0.062 0.000 0.627 185 A CB -0.490 18.552 19.000 0.070 0.000 0.818 185 A HN 0.674 nan 8.150 nan 0.000 0.445 186 Q N -0.602 119.218 119.800 0.033 0.000 2.050 186 Q HA -0.209 4.141 4.340 0.018 0.000 0.202 186 Q C 1.716 177.735 176.000 0.032 0.000 0.980 186 Q CA 1.718 57.537 55.803 0.026 0.000 0.840 186 Q CB -0.286 28.461 28.738 0.014 0.000 0.898 186 Q HN 0.706 nan 8.270 nan 0.000 0.424 187 D N 0.395 120.812 120.400 0.029 0.000 2.123 187 D HA -0.206 4.445 4.640 0.018 0.000 0.196 187 D C 1.655 178.044 176.300 0.149 0.000 0.992 187 D CA 1.282 55.319 54.000 0.062 0.000 0.833 187 D CB -0.114 40.703 40.800 0.028 0.000 0.954 187 D HN 0.178 nan 8.370 nan 0.000 0.455 188 M N 0.110 119.753 119.600 0.071 0.000 2.319 188 M HA 0.009 4.499 4.480 0.018 0.000 0.265 188 M C 1.912 178.326 176.300 0.191 0.000 1.068 188 M CA 1.018 56.386 55.300 0.112 0.000 1.118 188 M CB 0.151 32.733 32.600 -0.029 0.000 1.395 188 M HN 0.044 nan 8.290 nan 0.000 0.435 189 A N 0.841 123.729 122.820 0.112 0.000 1.940 189 A HA -0.162 4.169 4.320 0.018 0.000 0.219 189 A C 1.945 179.569 177.584 0.068 0.000 1.176 189 A CA 1.721 53.808 52.037 0.085 0.000 0.631 189 A CB -1.009 18.021 19.000 0.050 0.000 0.814 189 A HN 0.608 nan 8.150 nan 0.000 0.446 190 I N -1.693 118.896 120.570 0.033 0.000 2.127 190 I HA -0.290 3.891 4.170 0.018 0.000 0.241 190 I C 2.288 178.337 176.117 -0.112 0.000 1.075 190 I CA 1.675 62.921 61.300 -0.091 0.000 1.334 190 I CB -0.462 37.404 38.000 -0.224 0.000 1.040 190 I HN 0.347 nan 8.210 nan 0.000 0.405 191 F N 0.437 120.407 119.950 0.033 0.000 2.134 191 F HA -0.208 4.335 4.527 0.027 0.000 0.299 191 F C 2.738 178.566 175.800 0.048 0.000 1.097 191 F CA 1.485 59.520 58.000 0.059 0.000 1.264 191 F CB -0.546 38.561 39.000 0.179 0.000 1.001 191 F HN -0.063 nan 8.300 nan 0.000 0.479 192 R N 0.781 121.425 120.500 0.239 0.000 2.083 192 R HA -0.195 4.156 4.340 0.018 0.000 0.237 192 R C 2.357 178.712 176.300 0.091 0.000 1.137 192 R CA 1.495 57.685 56.100 0.149 0.000 0.951 192 R CB -0.604 29.772 30.300 0.126 0.000 0.851 192 R HN 0.276 nan 8.270 nan 0.000 0.434 193 A N 0.827 123.682 122.820 0.058 0.000 1.908 193 A HA -0.185 4.146 4.320 0.018 0.000 0.218 193 A C 2.087 179.684 177.584 0.022 0.000 1.181 193 A CA 1.308 53.362 52.037 0.028 0.000 0.627 193 A CB -0.380 18.622 19.000 0.003 0.000 0.818 193 A HN 0.410 nan 8.150 nan 0.000 0.445 194 Q N -0.390 119.418 119.800 0.013 0.000 2.123 194 Q HA -0.046 4.305 4.340 0.018 0.000 0.199 194 Q C 2.141 178.179 176.000 0.064 0.000 0.966 194 Q CA 1.231 57.041 55.803 0.012 0.000 0.845 194 Q CB -0.420 28.301 28.738 -0.029 0.000 0.907 194 Q HN 0.786 nan 8.270 nan 0.000 0.439 195 I N 0.872 121.499 120.570 0.095 0.000 2.163 195 I HA -0.250 3.931 4.170 0.018 0.000 0.240 195 I C 2.160 178.343 176.117 0.111 0.000 1.081 195 I CA 1.177 62.568 61.300 0.151 0.000 1.353 195 I CB -0.262 37.836 38.000 0.164 0.000 1.054 195 I HN 0.193 nan 8.210 nan 0.000 0.407 196 E N 0.756 121.004 120.200 0.080 0.000 2.209 196 E HA -0.196 4.165 4.350 0.018 0.000 0.196 196 E C 2.058 178.683 176.600 0.041 0.000 0.993 196 E CA 1.122 57.556 56.400 0.056 0.000 0.819 196 E CB -0.125 29.603 29.700 0.046 0.000 0.745 196 E HN 0.516 nan 8.360 nan 0.000 0.477 197 A N 0.240 123.083 122.820 0.039 0.000 2.238 197 A HA 0.192 4.523 4.320 0.018 0.000 0.208 197 A C 1.663 179.266 177.584 0.031 0.000 1.177 197 A CA 0.715 52.768 52.037 0.026 0.000 0.804 197 A CB -0.408 18.601 19.000 0.014 0.000 0.823 197 A HN 0.307 nan 8.150 nan 0.000 0.482 198 G N -0.702 108.127 108.800 0.047 0.000 2.283 198 G HA2 -0.261 3.710 3.960 0.018 0.000 0.280 198 G HA3 -0.261 3.710 3.960 0.018 0.000 0.280 198 G C 0.797 175.728 174.900 0.053 0.000 1.029 198 G CA 0.999 46.127 45.100 0.047 0.000 0.840 198 G HN 1.546 nan 8.290 nan 0.000 0.505 199 V N -2.957 116.996 119.914 0.066 0.000 3.621 199 V HA 0.601 4.732 4.120 0.018 0.000 0.285 199 V C 0.901 177.051 176.094 0.093 0.000 1.346 199 V CA 0.150 62.486 62.300 0.061 0.000 1.104 199 V CB 0.162 32.007 31.823 0.037 0.000 0.913 199 V HN 0.326 nan 8.190 nan 0.000 0.432 200 L N 1.198 122.510 121.223 0.148 0.000 2.298 200 L HA 0.544 4.895 4.340 0.018 0.000 0.284 200 L C 0.539 177.566 176.870 0.262 0.000 1.013 200 L CA -0.388 54.577 54.840 0.208 0.000 0.824 200 L CB 1.636 43.831 42.059 0.225 0.000 1.221 200 L HN 0.074 nan 8.230 nan 0.000 0.418 201 D N 2.316 122.831 120.400 0.190 0.000 2.277 201 D HA 0.101 4.752 4.640 0.018 0.000 0.208 201 D C 0.569 176.993 176.300 0.207 0.000 0.962 201 D CA 0.658 54.742 54.000 0.139 0.000 0.865 201 D CB 0.876 41.740 40.800 0.107 0.000 0.939 201 D HN 0.577 nan 8.370 nan 0.000 0.510 202 A N 0.018 123.027 122.820 0.315 0.000 2.609 202 A HA 0.672 5.003 4.320 0.018 0.000 0.291 202 A C -1.545 176.150 177.584 0.185 0.000 1.096 202 A CA -0.595 51.605 52.037 0.272 0.000 0.684 202 A CB 2.200 21.269 19.000 0.114 0.000 1.282 202 A HN 0.016 nan 8.150 nan 0.000 0.412 203 M N 1.059 120.653 119.600 -0.011 0.000 2.326 203 M HA 0.658 5.149 4.480 0.018 0.000 0.292 203 M C -1.172 175.159 176.300 0.052 0.000 1.081 203 M CA -0.262 54.947 55.300 -0.152 0.000 0.919 203 M CB 1.829 34.011 32.600 -0.697 0.000 1.634 203 M HN 0.798 nan 8.290 nan 0.000 0.451 204 M N 7.737 127.423 119.600 0.144 0.000 2.227 204 M HA 0.663 5.153 4.480 0.018 0.000 0.335 204 M C -2.593 173.788 176.300 0.135 0.000 1.053 204 M CA -1.614 53.792 55.300 0.176 0.000 0.973 204 M CB 1.840 34.515 32.600 0.125 0.000 1.623 204 M HN 0.405 nan 8.290 nan 0.000 0.434 205 P HA 0.346 nan 4.420 nan 0.000 0.281 205 P C -1.427 175.955 177.300 0.136 0.000 1.264 205 P CA -0.491 62.690 63.100 0.135 0.000 0.824 205 P CB 1.002 32.780 31.700 0.129 0.000 1.092 206 A N 1.155 124.012 122.820 0.062 0.000 2.354 206 A HA 0.184 4.515 4.320 0.018 0.000 0.269 206 A C 0.389 177.978 177.584 0.009 0.000 1.109 206 A CA -0.356 51.735 52.037 0.090 0.000 0.800 206 A CB -0.375 18.634 19.000 0.016 0.000 1.045 206 A HN 0.685 nan 8.150 nan 0.000 0.489 207 H N 2.453 121.496 119.070 -0.045 0.000 2.799 207 H HA 0.445 5.011 4.556 0.016 0.000 0.225 207 H C -1.243 173.957 175.328 -0.213 0.000 1.904 207 H CA 0.380 56.373 56.048 -0.091 0.000 1.344 207 H CB -0.310 29.422 29.762 -0.049 0.000 1.744 207 H HN 0.275 nan 8.280 nan 0.000 0.542 208 V N 3.570 123.229 119.914 -0.424 0.000 2.808 208 V HA 0.148 4.279 4.120 0.018 0.000 0.308 208 V C -0.295 175.333 176.094 -0.777 0.000 1.099 208 V CA -0.903 61.000 62.300 -0.661 0.000 0.920 208 V CB 2.559 33.847 31.823 -0.892 0.000 1.014 208 V HN 0.169 nan 8.190 nan 0.000 0.425 209 V N 4.479 123.860 119.914 -0.889 0.000 2.465 209 V HA 0.395 4.526 4.120 0.018 0.000 0.279 209 V C -1.023 174.658 176.094 -0.688 0.000 1.045 209 V CA -0.434 61.435 62.300 -0.718 0.000 0.938 209 V CB 1.194 32.378 31.823 -1.066 0.000 0.986 209 V HN 0.783 nan 8.190 nan 0.000 0.467 210 Y N 5.915 126.204 120.300 -0.020 0.000 2.854 210 Y HA 0.349 4.908 4.550 0.015 0.000 0.330 210 Y C -1.793 174.298 175.900 0.319 0.000 1.037 210 Y CA -2.591 55.617 58.100 0.180 0.000 1.263 210 Y CB 0.810 39.428 38.460 0.263 0.000 1.120 210 Y HN 0.511 nan 8.280 nan 0.000 0.532 211 P HA -0.243 nan 4.420 nan 0.000 0.218 211 P C 1.666 179.090 177.300 0.207 0.000 1.148 211 P CA 1.638 64.885 63.100 0.244 0.000 0.822 211 P CB 0.180 32.027 31.700 0.245 0.000 0.784 212 H N -1.719 117.456 119.070 0.176 0.000 2.457 212 H HA -0.158 4.408 4.556 0.016 0.000 0.297 212 H C 1.128 176.370 175.328 -0.143 0.000 1.092 212 H CA 1.649 57.690 56.048 -0.012 0.000 1.309 212 H CB -0.059 29.655 29.762 -0.081 0.000 1.382 212 H HN 0.221 nan 8.280 nan 0.000 0.535 213 Y N -0.969 119.406 120.300 0.124 0.000 2.559 213 Y HA 0.181 4.742 4.550 0.019 0.000 0.279 213 Y C 0.266 175.919 175.900 -0.411 0.000 1.117 213 Y CA 0.242 58.266 58.100 -0.126 0.000 1.263 213 Y CB 1.144 39.659 38.460 0.092 0.000 1.230 213 Y HN 0.133 nan 8.280 nan 0.000 0.528 214 D N -2.290 118.145 120.400 0.058 0.000 2.722 214 D HA 0.448 5.098 4.640 0.018 0.000 0.231 214 D C -0.059 176.305 176.300 0.107 0.000 1.218 214 D CA 0.149 54.137 54.000 -0.020 0.000 0.753 214 D CB 1.088 41.871 40.800 -0.029 0.000 1.471 214 D HN -0.014 nan 8.370 nan 0.000 0.455 215 A N 1.764 124.615 122.820 0.051 0.000 2.067 215 A HA 0.060 4.390 4.320 0.018 0.000 0.217 215 A C 0.764 178.375 177.584 0.044 0.000 1.156 215 A CA 0.816 52.887 52.037 0.056 0.000 0.683 215 A CB -0.050 18.973 19.000 0.038 0.000 0.808 215 A HN 0.455 nan 8.150 nan 0.000 0.455 216 Q N 0.629 120.474 119.800 0.076 0.000 2.259 216 Q HA 0.301 4.652 4.340 0.018 0.000 0.249 216 Q C -2.552 173.465 176.000 0.029 0.000 0.914 216 Q CA -2.682 53.151 55.803 0.051 0.000 0.904 216 Q CB 0.542 29.335 28.738 0.092 0.000 1.213 216 Q HN 0.246 nan 8.270 nan 0.000 0.428 217 P HA -0.084 nan 4.420 nan 0.000 0.265 217 P C -0.023 177.236 177.300 -0.067 0.000 1.187 217 P CA 0.348 63.283 63.100 -0.275 0.000 0.766 217 P CB 0.566 31.889 31.700 -0.629 0.000 0.820 218 A N 3.685 126.462 122.820 -0.072 0.000 1.948 218 A HA -0.213 4.118 4.320 0.018 0.000 0.220 218 A C 2.165 179.788 177.584 0.066 0.000 1.177 218 A CA 2.312 54.334 52.037 -0.024 0.000 0.636 218 A CB -1.679 17.053 19.000 -0.447 0.000 0.815 218 A HN 0.658 nan 8.150 nan 0.000 0.449 219 S N -1.310 114.396 115.700 0.010 0.000 2.500 219 S HA 0.137 4.618 4.470 0.018 0.000 0.239 219 S C 1.284 175.939 174.600 0.091 0.000 0.989 219 S CA 0.990 59.235 58.200 0.075 0.000 0.951 219 S CB -0.331 62.937 63.200 0.113 0.000 0.759 219 S HN 0.920 nan 8.310 nan 0.000 0.523 220 G N 0.163 109.008 108.800 0.075 0.000 4.238 220 G HA2 0.395 4.366 3.960 0.018 0.000 0.292 220 G HA3 0.395 4.366 3.960 0.018 0.000 0.292 220 G C -0.345 174.616 174.900 0.103 0.000 1.036 220 G CA -0.215 44.933 45.100 0.081 0.000 0.812 220 G HN 0.394 nan 8.290 nan 0.000 0.489 221 S N -0.038 115.759 115.700 0.163 0.000 2.474 221 S HA 0.464 4.945 4.470 0.018 0.000 0.321 221 S C 1.508 176.220 174.600 0.186 0.000 1.080 221 S CA -0.323 58.008 58.200 0.217 0.000 1.106 221 S CB 1.282 64.738 63.200 0.426 0.000 0.984 221 S HN 0.112 nan 8.310 nan 0.000 0.464 222 S N 3.978 119.753 115.700 0.126 0.000 2.383 222 S HA -0.127 4.353 4.470 0.018 0.000 0.229 222 S C 1.331 175.986 174.600 0.091 0.000 1.030 222 S CA 1.543 59.796 58.200 0.090 0.000 1.002 222 S CB -0.590 62.648 63.200 0.063 0.000 0.829 222 S HN 0.887 nan 8.310 nan 0.000 0.467 223 Y N 0.827 121.102 120.300 -0.041 0.000 2.070 223 Y HA -0.209 4.356 4.550 0.025 0.000 0.280 223 Y C 1.950 177.774 175.900 -0.128 0.000 1.148 223 Y CA 1.384 59.386 58.100 -0.164 0.000 1.125 223 Y CB -0.803 37.449 38.460 -0.347 0.000 0.975 223 Y HN 0.276 nan 8.280 nan 0.000 0.492 224 W N 0.110 121.379 121.300 -0.053 0.000 2.381 224 W HA -0.139 4.516 4.660 -0.008 0.000 0.301 224 W C 2.234 178.748 176.519 -0.009 0.000 1.205 224 W CA 1.154 58.423 57.345 -0.125 0.000 1.285 224 W CB -0.241 29.222 29.460 0.005 0.000 1.133 224 W HN 0.073 nan 8.180 nan 0.000 0.521 225 L N -0.599 120.758 121.223 0.224 0.000 2.375 225 L HA 0.032 4.382 4.340 0.018 0.000 0.215 225 L C 2.108 178.997 176.870 0.031 0.000 1.108 225 L CA 0.963 55.873 54.840 0.117 0.000 0.830 225 L CB -0.379 41.744 42.059 0.106 0.000 0.959 225 L HN -0.061 nan 8.230 nan 0.000 0.457 226 K N -0.826 119.579 120.400 0.009 0.000 2.313 226 K HA -0.017 4.313 4.320 0.018 0.000 0.215 226 K C 1.892 178.461 176.600 -0.051 0.000 1.109 226 K CA 0.082 56.361 56.287 -0.013 0.000 0.895 226 K CB 0.190 32.691 32.500 0.002 0.000 1.234 226 K HN -0.121 nan 8.250 nan 0.000 0.463 227 Q N 1.508 121.251 119.800 -0.094 0.000 2.030 227 Q HA -0.125 4.225 4.340 0.018 0.000 0.204 227 Q C 1.750 177.638 176.000 -0.187 0.000 0.986 227 Q CA 2.050 57.777 55.803 -0.128 0.000 0.843 227 Q CB -0.259 28.412 28.738 -0.112 0.000 0.904 227 Q HN 0.102 nan 8.270 nan 0.000 0.420 228 V N -0.059 119.664 119.914 -0.318 0.000 2.283 228 V HA -0.125 4.006 4.120 0.018 0.000 0.239 228 V C 2.199 178.286 176.094 -0.011 0.000 1.035 228 V CA 1.268 63.458 62.300 -0.184 0.000 1.018 228 V CB -0.930 30.767 31.823 -0.210 0.000 0.658 228 V HN 0.379 nan 8.190 nan 0.000 0.459 229 L N 0.117 121.343 121.223 0.006 0.000 2.043 229 L HA -0.140 4.210 4.340 0.018 0.000 0.212 229 L C 2.557 179.403 176.870 -0.041 0.000 1.075 229 L CA 2.056 56.806 54.840 -0.150 0.000 0.752 229 L CB -0.719 41.116 42.059 -0.373 0.000 0.891 229 L HN 0.205 nan 8.230 nan 0.000 0.432 230 R N -0.978 119.514 120.500 -0.013 0.000 2.064 230 R HA 0.058 4.408 4.340 0.018 0.000 0.221 230 R C 2.162 178.465 176.300 0.004 0.000 1.136 230 R CA 0.700 56.807 56.100 0.011 0.000 0.980 230 R CB -0.758 29.543 30.300 0.001 0.000 0.876 230 R HN 0.324 nan 8.270 nan 0.000 0.437 231 E N 1.395 121.588 120.200 -0.011 0.000 2.008 231 E HA -0.120 4.241 4.350 0.018 0.000 0.191 231 E C 1.946 178.548 176.600 0.003 0.000 0.986 231 E CA 1.241 57.637 56.400 -0.007 0.000 0.807 231 E CB 0.004 29.695 29.700 -0.015 0.000 0.766 231 E HN 0.356 nan 8.360 nan 0.000 0.450 232 E N 0.139 120.338 120.200 -0.001 0.000 2.107 232 E HA -0.047 4.314 4.350 0.018 0.000 0.191 232 E C 2.049 178.672 176.600 0.038 0.000 0.982 232 E CA 0.628 57.039 56.400 0.019 0.000 0.809 232 E CB 0.108 29.819 29.700 0.017 0.000 0.756 232 E HN 0.148 nan 8.360 nan 0.000 0.459 233 L N -1.202 120.048 121.223 0.045 0.000 2.590 233 L HA 0.259 4.610 4.340 0.018 0.000 0.227 233 L C 1.287 178.198 176.870 0.069 0.000 1.099 233 L CA 0.247 55.126 54.840 0.065 0.000 0.872 233 L CB 0.248 42.353 42.059 0.077 0.000 1.088 233 L HN 0.240 nan 8.230 nan 0.000 0.479 234 G N 1.191 110.024 108.800 0.054 0.000 2.198 234 G HA2 -0.352 3.619 3.960 0.018 0.000 0.260 234 G HA3 -0.352 3.619 3.960 0.018 0.000 0.260 234 G C 0.145 175.089 174.900 0.074 0.000 1.025 234 G CA -0.049 45.078 45.100 0.045 0.000 0.769 234 G HN 0.223 nan 8.290 nan 0.000 0.507 235 F N 0.398 120.303 119.950 -0.074 0.000 2.608 235 F HA 0.455 4.974 4.527 -0.014 0.000 0.380 235 F C 1.227 176.980 175.800 -0.079 0.000 1.083 235 F CA -0.166 57.779 58.000 -0.091 0.000 1.266 235 F CB 0.801 39.706 39.000 -0.159 0.000 1.076 235 F HN -0.060 nan 8.300 nan 0.000 0.574 236 K N 4.290 124.248 120.400 -0.736 0.000 2.373 236 K HA 0.267 4.598 4.320 0.018 0.000 0.200 236 K C 0.844 176.984 176.600 -0.768 0.000 1.054 236 K CA 0.458 56.408 56.287 -0.561 0.000 1.065 236 K CB 0.432 32.740 32.500 -0.320 0.000 0.886 236 K HN 0.751 nan 8.250 nan 0.000 0.546 237 G N 0.996 108.835 108.800 -1.603 0.000 2.543 237 G HA2 0.358 4.329 3.960 0.018 0.000 0.267 237 G HA3 0.358 4.329 3.960 0.018 0.000 0.267 237 G C -0.247 174.380 174.900 -0.455 0.000 1.406 237 G CA -0.603 43.924 45.100 -0.956 0.000 1.048 237 G HN -0.035 nan 8.290 nan 0.000 0.548 238 I N 0.886 121.370 120.570 -0.144 0.000 2.416 238 I HA 0.197 4.378 4.170 0.018 0.000 0.288 238 I C -0.051 175.997 176.117 -0.115 0.000 1.051 238 I CA -0.141 61.073 61.300 -0.142 0.000 1.375 238 I CB 0.991 38.837 38.000 -0.257 0.000 1.407 238 I HN -0.135 nan 8.210 nan 0.000 0.516 239 V N 7.945 127.797 119.914 -0.104 0.000 2.370 239 V HA 0.339 4.470 4.120 0.018 0.000 0.279 239 V C 0.120 176.107 176.094 -0.177 0.000 1.029 239 V CA -0.471 61.767 62.300 -0.104 0.000 0.870 239 V CB 1.023 32.848 31.823 0.003 0.000 0.984 239 V HN 0.373 nan 8.190 nan 0.000 0.451 240 F N 2.535 122.516 119.950 0.051 0.000 2.370 240 F HA 0.489 5.034 4.527 0.029 0.000 0.319 240 F C 1.171 176.974 175.800 0.004 0.000 1.129 240 F CA -0.237 57.766 58.000 0.005 0.000 1.109 240 F CB 1.461 40.394 39.000 -0.112 0.000 1.262 240 F HN 0.574 nan 8.300 nan 0.000 0.534 241 S N -0.173 115.664 115.700 0.229 0.000 2.713 241 S HA 0.306 4.787 4.470 0.018 0.000 0.277 241 S C -0.699 173.948 174.600 0.079 0.000 1.168 241 S CA -1.047 57.236 58.200 0.137 0.000 0.994 241 S CB 1.168 64.441 63.200 0.122 0.000 1.054 241 S HN 0.615 nan 8.310 nan 0.000 0.555 242 D N -0.367 120.079 120.400 0.076 0.000 2.433 242 D HA 0.149 4.800 4.640 0.018 0.000 0.255 242 D C -0.587 175.713 176.300 -0.000 0.000 1.226 242 D CA -0.474 53.547 54.000 0.035 0.000 1.015 242 D CB -0.035 40.832 40.800 0.112 0.000 1.091 242 D HN 0.530 nan 8.370 nan 0.000 0.527 243 D N -0.254 120.120 120.400 -0.043 0.000 2.363 243 D HA 0.019 4.670 4.640 0.018 0.000 0.263 243 D C 0.686 176.972 176.300 -0.023 0.000 1.258 243 D CA -0.071 53.906 54.000 -0.039 0.000 0.907 243 D CB 0.062 40.828 40.800 -0.057 0.000 1.107 243 D HN 0.332 nan 8.370 nan 0.000 0.495 244 L N 2.839 124.071 121.223 0.016 0.000 2.612 244 L HA 0.007 4.358 4.340 0.018 0.000 0.230 244 L C 2.146 179.028 176.870 0.020 0.000 1.140 244 L CA 0.070 54.929 54.840 0.032 0.000 0.896 244 L CB -0.272 41.823 42.059 0.061 0.000 1.065 244 L HN 0.345 nan 8.230 nan 0.000 0.447 245 S N 0.067 115.770 115.700 0.004 0.000 2.436 245 S HA -0.075 4.405 4.470 0.018 0.000 0.228 245 S C 1.145 175.736 174.600 -0.015 0.000 1.014 245 S CA -0.076 58.125 58.200 0.002 0.000 0.950 245 S CB -0.306 62.893 63.200 -0.000 0.000 0.784 245 S HN 0.410 nan 8.310 nan 0.000 0.504 252 M N 0.573 120.206 119.600 0.056 0.000 2.349 252 M HA 0.402 4.893 4.480 0.018 0.000 0.266 252 M C 1.114 177.449 176.300 0.058 0.000 1.076 252 M CA 1.904 57.240 55.300 0.061 0.000 1.126 252 M CB -0.638 32.004 32.600 0.070 0.000 1.392 252 M HN 0.889 nan 8.290 nan 0.000 0.440 253 G N -0.922 107.908 108.800 0.050 0.000 2.318 253 G HA2 0.085 4.056 3.960 0.018 0.000 0.367 253 G HA3 0.085 4.056 3.960 0.018 0.000 0.367 253 G C -0.164 174.761 174.900 0.041 0.000 1.260 253 G CA -0.728 44.398 45.100 0.043 0.000 1.055 253 G HN 0.540 nan 8.290 nan 0.000 0.484 254 G N -0.221 108.601 108.800 0.036 0.000 2.588 254 G HA2 0.544 4.515 3.960 0.018 0.000 0.278 254 G HA3 0.544 4.515 3.960 0.018 0.000 0.278 254 G C -0.699 174.225 174.900 0.040 0.000 1.307 254 G CA 0.166 45.285 45.100 0.032 0.000 1.016 254 G HN 0.536 nan 8.290 nan 0.000 0.503 255 P HA -0.148 nan 4.420 nan 0.000 0.216 255 P C 2.114 179.446 177.300 0.054 0.000 1.157 255 P CA 0.991 64.116 63.100 0.042 0.000 0.880 255 P CB 0.004 31.722 31.700 0.031 0.000 0.791 256 V N -0.439 119.503 119.914 0.046 0.000 2.343 256 V HA -0.240 3.890 4.120 0.018 0.000 0.247 256 V C 2.282 178.428 176.094 0.087 0.000 1.051 256 V CA 2.027 64.360 62.300 0.055 0.000 1.036 256 V CB -1.203 30.637 31.823 0.027 0.000 0.654 256 V HN 0.096 nan 8.190 nan 0.000 0.451 257 E N -0.249 119.997 120.200 0.077 0.000 2.072 257 E HA -0.106 4.255 4.350 0.018 0.000 0.190 257 E C 2.439 179.119 176.600 0.133 0.000 0.982 257 E CA 0.832 57.298 56.400 0.111 0.000 0.803 257 E CB -0.242 29.504 29.700 0.077 0.000 0.755 257 E HN 0.435 nan 8.360 nan 0.000 0.453 258 R N 0.091 120.650 120.500 0.098 0.000 2.081 258 R HA -0.055 4.296 4.340 0.018 0.000 0.235 258 R C 2.416 178.777 176.300 0.102 0.000 1.131 258 R CA 1.466 57.621 56.100 0.092 0.000 0.960 258 R CB -0.335 30.010 30.300 0.076 0.000 0.856 258 R HN 0.079 nan 8.270 nan 0.000 0.436 259 S N -0.296 115.470 115.700 0.109 0.000 2.368 259 S HA -0.181 4.300 4.470 0.018 0.000 0.225 259 S C 1.782 176.463 174.600 0.134 0.000 1.030 259 S CA 0.974 59.243 58.200 0.115 0.000 0.999 259 S CB -0.407 62.859 63.200 0.111 0.000 0.844 259 S HN 0.460 nan 8.310 nan 0.000 0.459 260 H N 0.849 119.953 119.070 0.056 0.000 2.353 260 H HA -0.108 4.476 4.556 0.046 0.000 0.300 260 H C 2.401 177.762 175.328 0.055 0.000 1.090 260 H CA 1.887 57.966 56.048 0.052 0.000 1.327 260 H CB -0.033 29.755 29.762 0.044 0.000 1.383 260 H HN 0.360 nan 8.280 nan 0.000 0.508 261 Q N 1.086 120.902 119.800 0.028 0.000 2.119 261 Q HA -0.054 4.297 4.340 0.018 0.000 0.201 261 Q C 2.321 178.312 176.000 -0.016 0.000 0.972 261 Q CA 1.918 57.709 55.803 -0.019 0.000 0.847 261 Q CB -0.539 28.230 28.738 0.052 0.000 0.903 261 Q HN 0.454 nan 8.270 nan 0.000 0.433 262 A N 0.382 123.219 122.820 0.029 0.000 1.902 262 A HA -0.120 4.210 4.320 0.018 0.000 0.217 262 A C 2.146 179.746 177.584 0.026 0.000 1.181 262 A CA 1.564 53.629 52.037 0.047 0.000 0.623 262 A CB -0.798 18.250 19.000 0.080 0.000 0.818 262 A HN 0.457 nan 8.150 nan 0.000 0.443 263 L N -0.753 120.472 121.223 0.003 0.000 2.027 263 L HA -0.139 4.212 4.340 0.018 0.000 0.206 263 L C 2.516 179.351 176.870 -0.058 0.000 1.074 263 L CA 1.005 55.841 54.840 -0.007 0.000 0.745 263 L CB -0.642 41.424 42.059 0.011 0.000 0.898 263 L HN 0.222 nan 8.230 nan 0.000 0.433 264 V N 0.327 120.145 119.914 -0.160 0.000 2.332 264 V HA -0.320 3.811 4.120 0.018 0.000 0.248 264 V C 2.719 178.779 176.094 -0.056 0.000 1.055 264 V CA 1.872 64.079 62.300 -0.154 0.000 1.038 264 V CB -0.881 30.784 31.823 -0.263 0.000 0.651 264 V HN 0.504 nan 8.190 nan 0.000 0.450 265 A N -0.869 121.935 122.820 -0.027 0.000 2.070 265 A HA 0.218 4.549 4.320 0.018 0.000 0.220 265 A C 1.941 179.544 177.584 0.032 0.000 1.159 265 A CA 1.632 53.681 52.037 0.020 0.000 0.656 265 A CB -0.401 18.627 19.000 0.046 0.000 0.800 265 A HN 1.241 nan 8.150 nan 0.000 0.453 266 G N -3.136 105.677 108.800 0.022 0.000 2.200 266 G HA2 -0.113 3.857 3.960 0.018 0.000 0.145 266 G HA3 -0.113 3.857 3.960 0.018 0.000 0.145 266 G C -0.013 174.906 174.900 0.032 0.000 1.021 266 G CA -0.256 44.859 45.100 0.024 0.000 0.720 266 G HN 0.493 nan 8.290 nan 0.000 0.494 267 C N 1.481 120.807 119.300 0.044 0.000 2.601 267 C HA 0.450 4.921 4.460 0.018 0.000 0.409 267 C C 1.510 176.534 174.990 0.057 0.000 1.293 267 C CA -0.039 59.015 59.018 0.059 0.000 2.101 267 C CB 0.800 28.596 27.740 0.093 0.000 2.639 267 C HN 0.476 nan 8.230 nan 0.000 0.592 268 D N 1.113 121.541 120.400 0.047 0.000 2.240 268 D HA 0.069 4.720 4.640 0.018 0.000 0.206 268 D C 0.385 176.761 176.300 0.127 0.000 0.963 268 D CA 1.225 55.259 54.000 0.056 0.000 0.863 268 D CB 0.251 41.058 40.800 0.011 0.000 0.973 268 D HN 0.588 nan 8.370 nan 0.000 0.501 269 M N 0.738 120.457 119.600 0.198 0.000 2.572 269 M HA 0.454 4.945 4.480 0.018 0.000 0.299 269 M C -0.731 175.787 176.300 0.362 0.000 1.205 269 M CA -0.831 54.687 55.300 0.363 0.000 0.876 269 M CB 3.427 36.422 32.600 0.658 0.000 1.728 269 M HN -0.224 nan 8.290 nan 0.000 0.458 270 I N -0.142 120.634 120.570 0.343 0.000 2.646 270 I HA 0.723 4.904 4.170 0.018 0.000 0.299 270 I C -1.651 174.617 176.117 0.251 0.000 1.036 270 I CA -1.188 60.257 61.300 0.241 0.000 1.074 270 I CB 1.811 39.914 38.000 0.173 0.000 1.258 270 I HN 0.456 nan 8.210 nan 0.000 0.430 271 L N 5.934 127.237 121.223 0.133 0.000 2.322 271 L HA 0.571 4.922 4.340 0.018 0.000 0.281 271 L C -0.448 176.475 176.870 0.089 0.000 1.014 271 L CA -0.214 54.682 54.840 0.095 0.000 0.815 271 L CB 1.677 43.680 42.059 -0.093 0.000 1.247 271 L HN 0.521 nan 8.230 nan 0.000 0.421 272 I N 2.738 123.378 120.570 0.116 0.000 2.521 272 I HA 0.322 4.503 4.170 0.018 0.000 0.277 272 I C -0.903 175.275 176.117 0.101 0.000 1.054 272 I CA -0.220 61.132 61.300 0.086 0.000 1.117 272 I CB 1.204 39.251 38.000 0.078 0.000 1.217 272 I HN 0.528 nan 8.210 nan 0.000 0.469 273 C N 3.972 123.325 119.300 0.087 0.000 2.358 273 C HA 0.381 4.851 4.460 0.018 0.000 0.354 273 C C 1.143 176.156 174.990 0.038 0.000 1.183 273 C CA -0.528 58.563 59.018 0.121 0.000 2.150 273 C CB 0.881 28.724 27.740 0.172 0.000 2.361 273 C HN 0.880 nan 8.230 nan 0.000 0.535 274 N N 0.735 119.449 118.700 0.023 0.000 2.708 274 N HA -0.193 4.558 4.740 0.018 0.000 0.249 274 N C -0.408 175.090 175.510 -0.020 0.000 1.097 274 N CA 1.188 54.214 53.050 -0.040 0.000 0.710 274 N CB -0.825 37.590 38.487 -0.120 0.000 1.032 274 N HN 0.816 nan 8.380 nan 0.000 0.551 275 K N -0.035 120.370 120.400 0.009 0.000 2.897 275 K HA 0.184 4.514 4.320 0.018 0.000 0.243 275 K C 0.823 177.434 176.600 0.017 0.000 1.189 275 K CA -0.516 55.775 56.287 0.006 0.000 1.032 275 K CB 0.724 33.224 32.500 0.001 0.000 1.302 275 K HN -0.089 nan 8.250 nan 0.000 0.568 276 R N 2.156 122.666 120.500 0.017 0.000 2.117 276 R HA -0.209 4.142 4.340 0.018 0.000 0.243 276 R C 1.478 177.785 176.300 0.012 0.000 1.143 276 R CA 2.649 58.761 56.100 0.020 0.000 0.968 276 R CB 0.041 30.352 30.300 0.018 0.000 0.863 276 R HN 0.735 nan 8.270 nan 0.000 0.444 277 E N -0.957 119.247 120.200 0.007 0.000 2.158 277 E HA -0.029 4.331 4.350 0.018 0.000 0.191 277 E C 1.794 178.396 176.600 0.004 0.000 0.982 277 E CA 0.954 57.356 56.400 0.003 0.000 0.823 277 E CB -0.325 29.376 29.700 0.002 0.000 0.766 277 E HN 0.309 nan 8.360 nan 0.000 0.468 278 A N 1.678 124.503 122.820 0.008 0.000 1.933 278 A HA 0.007 4.338 4.320 0.018 0.000 0.218 278 A C 2.511 180.103 177.584 0.013 0.000 1.175 278 A CA 1.705 53.749 52.037 0.012 0.000 0.628 278 A CB -0.817 18.193 19.000 0.017 0.000 0.814 278 A HN 0.435 nan 8.150 nan 0.000 0.444 279 A N -0.595 122.234 122.820 0.015 0.000 1.898 279 A HA 0.010 4.340 4.320 0.018 0.000 0.216 279 A C 2.217 179.790 177.584 -0.018 0.000 1.181 279 A CA 1.730 53.775 52.037 0.013 0.000 0.620 279 A CB -0.922 18.095 19.000 0.028 0.000 0.819 279 A HN 0.377 nan 8.150 nan 0.000 0.442 280 V N 0.012 119.914 119.914 -0.019 0.000 2.407 280 V HA -0.264 3.867 4.120 0.018 0.000 0.248 280 V C 2.498 178.566 176.094 -0.042 0.000 1.055 280 V CA 2.291 64.568 62.300 -0.038 0.000 1.049 280 V CB -0.666 31.146 31.823 -0.019 0.000 0.662 280 V HN 0.745 nan 8.190 nan 0.000 0.455 281 E N -0.082 120.106 120.200 -0.020 0.000 2.110 281 E HA -0.187 4.174 4.350 0.018 0.000 0.193 281 E C 2.170 178.759 176.600 -0.018 0.000 0.988 281 E CA 1.586 57.977 56.400 -0.014 0.000 0.804 281 E CB 0.035 29.735 29.700 -0.001 0.000 0.745 281 E HN 0.468 nan 8.360 nan 0.000 0.458 282 V N 1.253 121.157 119.914 -0.016 0.000 2.307 282 V HA -0.259 3.872 4.120 0.018 0.000 0.245 282 V C 2.451 178.509 176.094 -0.060 0.000 1.045 282 V CA 1.379 63.671 62.300 -0.012 0.000 1.024 282 V CB -0.485 31.347 31.823 0.014 0.000 0.651 282 V HN 0.333 nan 8.190 nan 0.000 0.449 283 L N -0.045 121.097 121.223 -0.135 0.000 2.042 283 L HA -0.228 4.123 4.340 0.018 0.000 0.210 283 L C 2.340 179.048 176.870 -0.270 0.000 1.076 283 L CA 1.685 56.314 54.840 -0.352 0.000 0.749 283 L CB -0.719 41.041 42.059 -0.499 0.000 0.893 283 L HN 0.349 nan 8.230 nan 0.000 0.432 284 D N -0.524 119.802 120.400 -0.123 0.000 2.183 284 D HA -0.108 4.542 4.640 0.018 0.000 0.203 284 D C 1.756 178.058 176.300 0.005 0.000 0.969 284 D CA 0.978 54.956 54.000 -0.036 0.000 0.842 284 D CB 0.011 40.800 40.800 -0.018 0.000 0.957 284 D HN 0.339 nan 8.370 nan 0.000 0.484 285 N N -0.512 118.187 118.700 -0.001 0.000 2.297 285 N HA 0.037 4.788 4.740 0.018 0.000 0.208 285 N C 0.166 175.689 175.510 0.020 0.000 1.176 285 N CA -0.249 52.808 53.050 0.012 0.000 0.882 285 N CB 1.249 39.739 38.487 0.004 0.000 1.134 285 N HN 0.110 nan 8.380 nan 0.000 0.489 286 L N 3.483 124.723 121.223 0.028 0.000 2.367 286 L HA 0.352 4.703 4.340 0.018 0.000 0.275 286 L C -2.234 174.675 176.870 0.065 0.000 1.129 286 L CA -1.285 53.582 54.840 0.046 0.000 0.839 286 L CB 0.302 42.397 42.059 0.059 0.000 1.133 286 L HN -0.112 nan 8.230 nan 0.000 0.453 287 P HA 0.129 nan 4.420 nan 0.000 0.266 287 P C -0.556 176.793 177.300 0.080 0.000 1.195 287 P CA 0.074 63.211 63.100 0.062 0.000 0.768 287 P CB 0.338 32.066 31.700 0.047 0.000 0.838 288 I N 3.613 124.230 120.570 0.079 0.000 2.533 288 I HA 0.073 4.254 4.170 0.018 0.000 0.284 288 I C 0.824 176.977 176.117 0.060 0.000 1.109 288 I CA 0.457 61.804 61.300 0.079 0.000 1.412 288 I CB -0.175 37.855 38.000 0.050 0.000 1.396 288 I HN 0.199 nan 8.210 nan 0.000 0.543 289 M N 4.657 124.297 119.600 0.066 0.000 2.591 289 M HA 0.639 5.130 4.480 0.018 0.000 0.306 289 M C -0.850 175.478 176.300 0.048 0.000 1.190 289 M CA -0.914 54.419 55.300 0.054 0.000 0.889 289 M CB 2.220 34.857 32.600 0.063 0.000 1.728 289 M HN 0.360 nan 8.290 nan 0.000 0.458 290 E N 1.073 121.294 120.200 0.035 0.000 2.214 290 E HA 0.565 4.926 4.350 0.018 0.000 0.274 290 E C -1.564 175.055 176.600 0.031 0.000 0.977 290 E CA -0.797 55.619 56.400 0.027 0.000 0.827 290 E CB 1.989 31.698 29.700 0.015 0.000 1.130 290 E HN 0.603 nan 8.360 nan 0.000 0.394 291 V N 6.836 126.768 119.914 0.031 0.000 2.361 291 V HA 0.229 4.359 4.120 0.018 0.000 0.252 291 V C -1.781 174.327 176.094 0.024 0.000 0.986 291 V CA -0.992 61.329 62.300 0.035 0.000 1.033 291 V CB 0.788 32.647 31.823 0.060 0.000 1.282 291 V HN 0.759 nan 8.190 nan 0.000 0.514 292 P HA -0.192 nan 4.420 nan 0.000 0.220 292 P C 1.394 178.697 177.300 0.005 0.000 1.148 292 P CA 1.087 64.191 63.100 0.006 0.000 0.803 292 P CB 0.359 32.059 31.700 0.001 0.000 0.782 293 Q N -0.091 119.710 119.800 0.002 0.000 2.472 293 Q HA 0.041 4.392 4.340 0.018 0.000 0.208 293 Q C 1.746 177.751 176.000 0.008 0.000 0.958 293 Q CA 1.206 57.004 55.803 -0.007 0.000 0.932 293 Q CB -0.998 27.723 28.738 -0.028 0.000 1.007 293 Q HN 0.137 nan 8.270 nan 0.000 0.508 294 A N 1.446 124.285 122.820 0.032 0.000 2.209 294 A HA -0.107 4.224 4.320 0.018 0.000 0.212 294 A C 1.674 179.297 177.584 0.065 0.000 1.158 294 A CA 0.694 52.775 52.037 0.073 0.000 0.742 294 A CB -0.264 18.804 19.000 0.113 0.000 0.790 294 A HN 0.481 nan 8.150 nan 0.000 0.472 295 E N -0.037 120.183 120.200 0.033 0.000 2.347 295 E HA -0.022 4.338 4.350 0.018 0.000 0.196 295 E C 1.976 178.593 176.600 0.029 0.000 1.008 295 E CA 0.555 56.970 56.400 0.024 0.000 0.852 295 E CB -0.188 29.517 29.700 0.009 0.000 0.783 295 E HN 0.639 nan 8.360 nan 0.000 0.505 296 A N 1.069 123.906 122.820 0.028 0.000 2.178 296 A HA -0.093 4.237 4.320 0.018 0.000 0.218 296 A C 1.996 179.610 177.584 0.050 0.000 1.157 296 A CA 0.729 52.781 52.037 0.026 0.000 0.689 296 A CB -0.351 18.653 19.000 0.007 0.000 0.787 296 A HN 0.163 nan 8.150 nan 0.000 0.465 297 L N -0.721 120.551 121.223 0.082 0.000 2.509 297 L HA 0.162 4.512 4.340 0.018 0.000 0.222 297 L C 0.198 177.124 176.870 0.094 0.000 1.123 297 L CA -0.281 54.632 54.840 0.123 0.000 0.856 297 L CB -0.398 41.800 42.059 0.231 0.000 0.985 297 L HN 0.259 nan 8.230 nan 0.000 0.456 298 L N 1.880 123.138 121.223 0.059 0.000 2.490 298 L HA 0.007 4.357 4.340 0.018 0.000 0.274 298 L C 0.864 177.746 176.870 0.020 0.000 1.201 298 L CA 0.077 54.936 54.840 0.031 0.000 0.869 298 L CB 0.244 42.311 42.059 0.013 0.000 1.123 298 L HN 0.201 nan 8.230 nan 0.000 0.484 299 K N 3.141 123.542 120.400 0.002 0.000 2.469 299 K HA 0.016 4.346 4.320 0.018 0.000 0.274 299 K C -0.061 176.535 176.600 -0.007 0.000 0.983 299 K CA 0.046 56.327 56.287 -0.011 0.000 0.974 299 K CB 0.628 33.098 32.500 -0.050 0.000 0.913 299 K HN 0.502 nan 8.250 nan 0.000 0.493 300 K N 0.976 121.382 120.400 0.009 0.000 2.358 300 K HA 0.041 4.372 4.320 0.018 0.000 0.197 300 K C 0.149 176.768 176.600 0.032 0.000 1.025 300 K CA 0.223 56.523 56.287 0.021 0.000 1.104 300 K CB 0.563 33.083 32.500 0.034 0.000 0.855 300 K HN 0.550 nan 8.250 nan 0.000 0.531 301 Q N 0.287 120.102 119.800 0.026 0.000 2.458 301 Q HA 0.324 4.674 4.340 0.018 0.000 0.282 301 Q C -1.329 174.638 176.000 -0.056 0.000 1.106 301 Q CA -0.755 55.086 55.803 0.063 0.000 0.814 301 Q CB 2.563 31.432 28.738 0.218 0.000 1.425 301 Q HN -0.067 nan 8.270 nan 0.000 0.437 302 Q N 1.753 121.549 119.800 -0.005 0.000 2.271 302 Q HA 0.571 4.922 4.340 0.018 0.000 0.268 302 Q C -1.923 174.073 176.000 -0.008 0.000 1.021 302 Q CA -0.426 55.290 55.803 -0.145 0.000 0.802 302 Q CB 1.147 29.847 28.738 -0.062 0.000 1.282 302 Q HN 0.567 nan 8.270 nan 0.000 0.431 303 F N -0.380 119.539 119.950 -0.051 0.000 2.770 303 F HA 0.598 5.136 4.527 0.018 0.000 0.313 303 F C -0.947 174.799 175.800 -0.091 0.000 1.154 303 F CA -0.955 57.010 58.000 -0.058 0.000 0.923 303 F CB 0.537 39.510 39.000 -0.046 0.000 1.301 303 F HN 0.375 nan 8.300 nan 0.000 0.449 304 S N 0.519 116.318 115.700 0.166 0.000 2.693 304 S HA 0.362 4.842 4.470 0.018 0.000 0.276 304 S C 0.299 174.973 174.600 0.122 0.000 1.192 304 S CA -0.330 57.890 58.200 0.033 0.000 0.994 304 S CB 1.052 64.248 63.200 -0.008 0.000 1.012 304 S HN 0.780 nan 8.310 nan 0.000 0.550 305 Y N 1.896 122.075 120.300 -0.202 0.000 2.200 305 Y HA -0.064 4.497 4.550 0.019 0.000 0.290 305 Y C 2.896 178.632 175.900 -0.273 0.000 1.137 305 Y CA 1.518 59.462 58.100 -0.260 0.000 1.163 305 Y CB -1.174 37.077 38.460 -0.347 0.000 0.988 305 Y HN 0.884 nan 8.280 nan 0.000 0.518 306 S N -0.782 114.832 115.700 -0.143 0.000 2.406 306 S HA -0.152 4.328 4.470 0.018 0.000 0.228 306 S C 1.801 176.285 174.600 -0.192 0.000 1.020 306 S CA 1.138 59.188 58.200 -0.250 0.000 0.965 306 S CB -0.525 62.573 63.200 -0.171 0.000 0.798 306 S HN 0.562 nan 8.310 nan 0.000 0.488 307 E N 0.840 120.982 120.200 -0.097 0.000 2.085 307 E HA -0.118 4.242 4.350 0.018 0.000 0.194 307 E C 2.009 178.524 176.600 -0.142 0.000 0.994 307 E CA 1.308 57.660 56.400 -0.081 0.000 0.801 307 E CB -0.341 29.354 29.700 -0.007 0.000 0.743 307 E HN 0.466 nan 8.360 nan 0.000 0.453 308 L N 1.667 122.795 121.223 -0.159 0.000 2.017 308 L HA -0.186 4.165 4.340 0.018 0.000 0.208 308 L C 1.694 178.385 176.870 -0.298 0.000 1.073 308 L CA 1.883 56.586 54.840 -0.228 0.000 0.745 308 L CB -0.152 41.842 42.059 -0.109 0.000 0.894 308 L HN -0.121 nan 8.230 nan 0.000 0.432 309 K N -0.735 119.287 120.400 -0.629 0.000 2.519 309 K HA -0.103 4.227 4.320 0.018 0.000 0.196 309 K C 1.901 178.370 176.600 -0.219 0.000 1.041 309 K CA 0.750 56.526 56.287 -0.851 0.000 0.954 309 K CB -0.106 31.685 32.500 -1.181 0.000 0.774 309 K HN 0.372 nan 8.250 nan 0.000 0.480 310 R N 0.144 120.564 120.500 -0.134 0.000 2.275 310 R HA 0.058 4.409 4.340 0.018 0.000 0.199 310 R C -0.148 176.175 176.300 0.039 0.000 0.989 310 R CA 0.014 56.093 56.100 -0.036 0.000 1.016 310 R CB 0.091 30.358 30.300 -0.055 0.000 0.918 310 R HN -0.020 nan 8.270 nan 0.000 0.473 311 L N 1.393 122.671 121.223 0.091 0.000 2.360 311 L HA 0.030 4.381 4.340 0.018 0.000 0.276 311 L C 1.123 178.104 176.870 0.184 0.000 1.121 311 L CA 0.534 55.456 54.840 0.137 0.000 0.845 311 L CB 1.188 43.370 42.059 0.204 0.000 1.143 311 L HN -0.076 nan 8.230 nan 0.000 0.452 312 E N 1.548 121.800 120.200 0.087 0.000 2.160 312 E HA -0.227 4.134 4.350 0.018 0.000 0.195 312 E C 2.010 178.628 176.600 0.029 0.000 0.991 312 E CA 1.179 57.615 56.400 0.059 0.000 0.810 312 E CB -0.136 29.568 29.700 0.005 0.000 0.742 312 E HN 0.453 nan 8.360 nan 0.000 0.466 313 R N -0.707 119.773 120.500 -0.032 0.000 2.096 313 R HA -0.185 4.166 4.340 0.018 0.000 0.235 313 R C 1.960 178.227 176.300 -0.055 0.000 1.127 313 R CA 1.638 57.600 56.100 -0.230 0.000 0.968 313 R CB -0.355 29.600 30.300 -0.576 0.000 0.861 313 R HN 0.376 nan 8.270 nan 0.000 0.440 314 W N 1.354 122.732 121.300 0.130 0.000 2.407 314 W HA -0.113 4.557 4.660 0.017 0.000 0.305 314 W C 1.938 178.560 176.519 0.172 0.000 1.196 314 W CA 1.412 58.963 57.345 0.344 0.000 1.311 314 W CB -0.107 29.554 29.460 0.335 0.000 1.135 314 W HN 0.117 nan 8.180 nan 0.000 0.514 315 Q N -0.073 119.862 119.800 0.225 0.000 2.112 315 Q HA -0.294 4.057 4.340 0.018 0.000 0.206 315 Q C 2.266 178.138 176.000 -0.213 0.000 0.987 315 Q CA 1.936 57.718 55.803 -0.035 0.000 0.858 315 Q CB -0.435 28.397 28.738 0.156 0.000 0.905 315 Q HN 0.327 nan 8.270 nan 0.000 0.420 316 Q N -0.119 119.611 119.800 -0.117 0.000 2.020 316 Q HA -0.031 4.320 4.340 0.018 0.000 0.198 316 Q C 2.228 178.152 176.000 -0.126 0.000 0.974 316 Q CA 1.426 57.164 55.803 -0.109 0.000 0.829 316 Q CB -0.492 28.199 28.738 -0.079 0.000 0.894 316 Q HN 0.401 nan 8.270 nan 0.000 0.433 317 A N 0.756 123.504 122.820 -0.121 0.000 1.908 317 A HA -0.201 4.130 4.320 0.018 0.000 0.218 317 A C 2.407 179.924 177.584 -0.111 0.000 1.181 317 A CA 2.084 54.091 52.037 -0.050 0.000 0.627 317 A CB -0.758 18.298 19.000 0.094 0.000 0.818 317 A HN 0.358 nan 8.150 nan 0.000 0.445 318 S N -0.538 114.957 115.700 -0.342 0.000 2.356 318 S HA -0.046 4.435 4.470 0.018 0.000 0.223 318 S C 2.195 176.666 174.600 -0.216 0.000 1.032 318 S CA 1.650 59.610 58.200 -0.400 0.000 1.005 318 S CB -0.488 62.122 63.200 -0.983 0.000 0.867 318 S HN 0.837 nan 8.310 nan 0.000 0.449 319 A N 1.688 124.381 122.820 -0.212 0.000 1.930 319 A HA -0.060 4.271 4.320 0.018 0.000 0.217 319 A C 1.989 179.545 177.584 -0.047 0.000 1.175 319 A CA 1.682 53.654 52.037 -0.107 0.000 0.627 319 A CB -0.818 18.127 19.000 -0.093 0.000 0.815 319 A HN 0.595 nan 8.150 nan 0.000 0.443 320 N N -0.514 118.163 118.700 -0.037 0.000 2.188 320 N HA -0.083 4.667 4.740 0.018 0.000 0.184 320 N C 1.599 177.147 175.510 0.064 0.000 1.018 320 N CA 1.336 54.395 53.050 0.016 0.000 0.858 320 N CB -0.335 38.168 38.487 0.026 0.000 0.989 320 N HN 0.313 nan 8.380 nan 0.000 0.426 321 M N 0.324 119.966 119.600 0.070 0.000 2.132 321 M HA -0.047 4.444 4.480 0.018 0.000 0.263 321 M C 2.016 178.373 176.300 0.094 0.000 1.065 321 M CA 1.164 56.538 55.300 0.124 0.000 1.122 321 M CB -1.082 31.601 32.600 0.138 0.000 1.365 321 M HN 0.077 nan 8.290 nan 0.000 0.411 322 Q N 0.556 120.387 119.800 0.052 0.000 2.050 322 Q HA -0.135 4.216 4.340 0.018 0.000 0.202 322 Q C 2.130 178.153 176.000 0.039 0.000 0.980 322 Q CA 1.883 57.712 55.803 0.044 0.000 0.840 322 Q CB -0.335 28.417 28.738 0.023 0.000 0.898 322 Q HN 0.408 nan 8.270 nan 0.000 0.424 323 R N -0.684 119.830 120.500 0.023 0.000 2.096 323 R HA -0.176 4.174 4.340 0.018 0.000 0.240 323 R C 2.132 178.435 176.300 0.005 0.000 1.139 323 R CA 1.608 57.710 56.100 0.003 0.000 0.952 323 R CB -0.527 29.770 30.300 -0.004 0.000 0.854 323 R HN 0.379 nan 8.270 nan 0.000 0.436 324 L N 0.810 122.070 121.223 0.062 0.000 2.046 324 L HA -0.096 4.255 4.340 0.018 0.000 0.208 324 L C 1.922 178.902 176.870 0.183 0.000 1.077 324 L CA 1.640 56.548 54.840 0.113 0.000 0.747 324 L CB -0.332 41.859 42.059 0.219 0.000 0.896 324 L HN 0.264 nan 8.230 nan 0.000 0.432 325 I N -0.464 120.227 120.570 0.203 0.000 2.226 325 I HA -0.299 3.882 4.170 0.018 0.000 0.245 325 I C 2.389 178.604 176.117 0.163 0.000 1.100 325 I CA 1.489 62.948 61.300 0.266 0.000 1.374 325 I CB -0.262 37.821 38.000 0.138 0.000 1.057 325 I HN 0.354 nan 8.210 nan 0.000 0.413 326 E N 0.136 120.367 120.200 0.052 0.000 2.110 326 E HA -0.301 4.060 4.350 0.018 0.000 0.193 326 E C 2.136 178.678 176.600 -0.097 0.000 0.988 326 E CA 1.068 57.462 56.400 -0.009 0.000 0.804 326 E CB -0.113 29.573 29.700 -0.024 0.000 0.745 326 E HN 0.467 nan 8.360 nan 0.000 0.458 327 Q N -0.164 119.515 119.800 -0.202 0.000 2.061 327 Q HA -0.165 4.186 4.340 0.018 0.000 0.204 327 Q C 1.068 176.705 176.000 -0.606 0.000 0.984 327 Q CA 1.498 57.015 55.803 -0.477 0.000 0.846 327 Q CB 0.034 28.335 28.738 -0.728 0.000 0.902 327 Q HN 0.307 nan 8.270 nan 0.000 0.421 328 F N 0.002 119.794 119.950 -0.263 0.000 2.653 328 F HA 0.194 4.732 4.527 0.018 0.000 0.304 328 F C 0.952 176.579 175.800 -0.288 0.000 1.092 328 F CA -0.618 57.114 58.000 -0.448 0.000 1.279 328 F CB 0.782 39.163 39.000 -1.032 0.000 1.044 328 F HN 0.009 nan 8.300 nan 0.000 0.564 329 S N 0.000 115.724 115.700 0.040 0.000 2.498 329 S HA 0.000 4.481 4.470 0.018 0.000 0.327 329 S CA 0.000 58.264 58.200 0.106 0.000 1.107 329 S CB 0.000 63.277 63.200 0.129 0.000 0.593 329 S HN 0.000 nan 8.310 nan 0.000 0.517