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 2wx9_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADYDLKFGMN NGTSSNEYKA AEMFAKEVKE KSQGKIEISL YPSSQLGDDR DATA SEQUENCE AMLKQLKDGS LDFTFAESAR FQLFYPEAAV FALPYVISNY NVAQKALFDT DATA SEQUENCE EFGKDLIKKM DKDLGVTLLS QAYNGTRQTT SNRAINSIAD MKGLKLRVPN DATA SEQUENCE AATNLAYAKY VGASPTPMAF SEVYLALQTN AVDGQENPLA AVQAQKFYEV DATA SEQUENCE QKFLAMTNHI LNDQLYLVSN ETYKELPEDL QKVVKDAAEN AAKYHTKLFV DATA SEQUENCE DGEKDLVTFF EKQGVKITHP DLVPFKESMK PYYAEFVKQT GQKGESALKQ DATA SEQUENCE IEAINPHH 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.573 177.584 -0.019 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.036 19.000 0.061 0.000 0.831 2 D N -0.552 119.819 120.400 -0.048 0.000 2.144 2 D HA -0.015 4.638 4.640 0.022 0.000 0.199 2 D C -0.252 175.790 176.300 -0.429 0.000 0.984 2 D CA 2.344 56.202 54.000 -0.237 0.000 0.834 2 D CB -0.136 40.514 40.800 -0.250 0.000 0.955 2 D HN 0.464 nan 8.370 nan 0.000 0.465 3 Y N 0.675 120.992 120.300 0.029 0.000 2.447 3 Y HA 0.269 4.831 4.550 0.021 0.000 0.325 3 Y C -0.460 175.477 175.900 0.060 0.000 0.976 3 Y CA -0.989 57.136 58.100 0.042 0.000 1.280 3 Y CB 1.135 39.624 38.460 0.049 0.000 1.104 3 Y HN -0.304 nan 8.280 nan 0.000 0.486 4 D N 5.308 125.802 120.400 0.157 0.000 2.468 4 D HA 0.281 4.934 4.640 0.022 0.000 0.218 4 D C -0.209 176.197 176.300 0.176 0.000 1.155 4 D CA 0.234 54.320 54.000 0.142 0.000 0.924 4 D CB 0.703 41.561 40.800 0.097 0.000 1.029 4 D HN 0.478 nan 8.370 nan 0.000 0.515 5 L N 1.228 122.587 121.223 0.225 0.000 2.358 5 L HA 0.521 4.874 4.340 0.022 0.000 0.268 5 L C 0.579 177.648 176.870 0.332 0.000 1.032 5 L CA -0.872 54.128 54.840 0.267 0.000 0.805 5 L CB 1.387 43.667 42.059 0.368 0.000 1.253 5 L HN -0.098 nan 8.230 nan 0.000 0.452 6 K N 1.247 121.858 120.400 0.352 0.000 2.427 6 K HA 0.481 4.814 4.320 0.022 0.000 0.252 6 K C -1.622 175.287 176.600 0.515 0.000 0.931 6 K CA -0.559 55.995 56.287 0.446 0.000 0.793 6 K CB 2.695 35.310 32.500 0.191 0.000 1.211 6 K HN 0.202 nan 8.250 nan 0.000 0.426 7 F N 1.698 121.909 119.950 0.434 0.000 2.403 7 F HA 0.454 4.992 4.527 0.019 0.000 0.355 7 F C -0.002 175.968 175.800 0.283 0.000 1.119 7 F CA -1.066 57.130 58.000 0.327 0.000 1.007 7 F CB 1.221 40.342 39.000 0.202 0.000 1.194 7 F HN 0.605 nan 8.300 nan 0.000 0.443 8 G N 6.366 115.493 108.800 0.545 0.000 2.377 8 G HA2 0.568 4.541 3.960 0.022 0.000 0.299 8 G HA3 0.568 4.541 3.960 0.022 0.000 0.299 8 G C -1.033 174.127 174.900 0.433 0.000 1.150 8 G CA -0.622 44.733 45.100 0.424 0.000 0.847 8 G HN 0.586 nan 8.290 nan 0.000 0.501 9 M N 1.571 121.389 119.600 0.363 0.000 2.446 9 M HA 0.216 4.709 4.480 0.022 0.000 0.294 9 M C 0.615 177.086 176.300 0.285 0.000 1.158 9 M CA -0.900 54.610 55.300 0.351 0.000 0.899 9 M CB 2.638 35.444 32.600 0.344 0.000 1.687 9 M HN 0.527 nan 8.290 nan 0.000 0.455 10 N N 1.749 120.612 118.700 0.271 0.000 2.250 10 N HA -0.024 4.729 4.740 0.022 0.000 0.181 10 N C -0.086 175.616 175.510 0.321 0.000 1.017 10 N CA 0.690 53.890 53.050 0.251 0.000 0.866 10 N CB 0.187 38.778 38.487 0.174 0.000 0.985 10 N HN 0.788 nan 8.380 nan 0.000 0.429 11 N N -0.074 118.800 118.700 0.289 0.000 2.344 11 N HA 0.019 4.772 4.740 0.022 0.000 0.236 11 N C 0.563 176.199 175.510 0.211 0.000 1.279 11 N CA 0.420 53.654 53.050 0.307 0.000 0.882 11 N CB 0.586 39.199 38.487 0.210 0.000 1.110 11 N HN 0.070 nan 8.380 nan 0.000 0.436 12 G N -0.993 107.878 108.800 0.119 0.000 2.525 12 G HA2 0.211 4.184 3.960 0.022 0.000 0.287 12 G HA3 0.211 4.184 3.960 0.022 0.000 0.287 12 G C 1.064 175.851 174.900 -0.189 0.000 1.350 12 G CA 0.081 45.156 45.100 -0.043 0.000 1.039 12 G HN 0.731 nan 8.290 nan 0.000 0.513 13 T N -2.791 111.523 114.554 -0.400 0.000 3.088 13 T HA -0.021 4.342 4.350 0.022 0.000 0.259 13 T C 1.804 176.248 174.700 -0.426 0.000 1.122 13 T CA 1.220 62.826 62.100 -0.822 0.000 1.095 13 T CB -0.074 68.331 68.868 -0.772 0.000 0.930 13 T HN 0.643 nan 8.240 nan 0.000 0.508 14 S N 1.149 116.717 115.700 -0.220 0.000 2.583 14 S HA 0.365 4.848 4.470 0.022 0.000 0.239 14 S C 0.593 175.135 174.600 -0.098 0.000 0.966 14 S CA -0.458 57.664 58.200 -0.130 0.000 0.973 14 S CB -0.467 62.664 63.200 -0.116 0.000 0.794 14 S HN 0.632 nan 8.310 nan 0.000 0.463 15 S N 0.783 116.445 115.700 -0.062 0.000 2.681 15 S HA 0.493 4.976 4.470 0.022 0.000 0.299 15 S C 0.721 175.260 174.600 -0.102 0.000 1.113 15 S CA -0.829 57.329 58.200 -0.070 0.000 1.013 15 S CB 0.820 64.020 63.200 0.000 0.000 1.076 15 S HN 0.136 nan 8.310 nan 0.000 0.534 16 N N 1.358 119.898 118.700 -0.267 0.000 2.120 16 N HA -0.110 4.643 4.740 0.022 0.000 0.188 16 N C 1.408 176.731 175.510 -0.313 0.000 1.024 16 N CA 1.653 54.465 53.050 -0.397 0.000 0.852 16 N CB -0.671 37.294 38.487 -0.868 0.000 1.003 16 N HN 0.751 nan 8.380 nan 0.000 0.424 17 E N -0.046 120.005 120.200 -0.249 0.000 2.085 17 E HA -0.186 4.177 4.350 0.022 0.000 0.194 17 E C 1.765 178.390 176.600 0.043 0.000 0.994 17 E CA 0.951 57.196 56.400 -0.259 0.000 0.801 17 E CB -0.360 29.221 29.700 -0.199 0.000 0.743 17 E HN 0.462 nan 8.360 nan 0.000 0.453 18 Y N 1.393 121.671 120.300 -0.037 0.000 2.200 18 Y HA -0.194 4.370 4.550 0.022 0.000 0.290 18 Y C 1.764 177.661 175.900 -0.005 0.000 1.137 18 Y CA 1.630 59.718 58.100 -0.020 0.000 1.163 18 Y CB 0.122 38.565 38.460 -0.028 0.000 0.988 18 Y HN -0.128 nan 8.280 nan 0.000 0.518 19 K N -0.245 120.218 120.400 0.105 0.000 2.063 19 K HA -0.197 4.136 4.320 0.022 0.000 0.208 19 K C 2.309 179.018 176.600 0.181 0.000 1.048 19 K CA 1.309 57.662 56.287 0.111 0.000 0.928 19 K CB -0.399 32.177 32.500 0.126 0.000 0.713 19 K HN 0.393 nan 8.250 nan 0.000 0.442 20 A N 1.350 124.294 122.820 0.207 0.000 1.930 20 A HA -0.054 4.279 4.320 0.022 0.000 0.217 20 A C 2.355 180.133 177.584 0.323 0.000 1.175 20 A CA 1.634 53.914 52.037 0.406 0.000 0.627 20 A CB -0.614 18.646 19.000 0.433 0.000 0.815 20 A HN 0.326 nan 8.150 nan 0.000 0.443 21 A N -0.111 122.780 122.820 0.118 0.000 1.933 21 A HA -0.177 4.156 4.320 0.022 0.000 0.218 21 A C 1.904 179.406 177.584 -0.136 0.000 1.175 21 A CA 1.647 53.595 52.037 -0.148 0.000 0.628 21 A CB -0.494 18.064 19.000 -0.738 0.000 0.814 21 A HN 0.640 nan 8.150 nan 0.000 0.444 22 E N -0.971 119.087 120.200 -0.237 0.000 2.077 22 E HA -0.204 4.159 4.350 0.022 0.000 0.193 22 E C 2.052 178.607 176.600 -0.076 0.000 0.989 22 E CA 1.348 57.623 56.400 -0.208 0.000 0.800 22 E CB -0.257 29.307 29.700 -0.226 0.000 0.746 22 E HN 0.764 nan 8.360 nan 0.000 0.452 23 M N 0.378 119.972 119.600 -0.010 0.000 2.117 23 M HA -0.175 4.318 4.480 0.022 0.000 0.262 23 M C 2.139 178.470 176.300 0.052 0.000 1.065 23 M CA 1.376 56.658 55.300 -0.029 0.000 1.114 23 M CB -0.134 32.403 32.600 -0.105 0.000 1.361 23 M HN 0.101 nan 8.290 nan 0.000 0.408 24 F N 1.328 121.269 119.950 -0.015 0.000 2.069 24 F HA -0.159 4.381 4.527 0.021 0.000 0.298 24 F C 2.294 178.061 175.800 -0.055 0.000 1.113 24 F CA 1.925 59.920 58.000 -0.007 0.000 1.214 24 F CB -0.973 38.089 39.000 0.103 0.000 0.978 24 F HN 0.221 nan 8.300 nan 0.000 0.474 25 A N 0.110 122.834 122.820 -0.161 0.000 1.908 25 A HA -0.263 4.070 4.320 0.022 0.000 0.218 25 A C 2.341 179.804 177.584 -0.202 0.000 1.181 25 A CA 2.035 53.915 52.037 -0.262 0.000 0.627 25 A CB -0.925 17.994 19.000 -0.136 0.000 0.818 25 A HN 0.523 nan 8.150 nan 0.000 0.445 26 K N -0.319 120.001 120.400 -0.133 0.000 2.057 26 K HA -0.179 4.154 4.320 0.022 0.000 0.206 26 K C 2.090 178.624 176.600 -0.109 0.000 1.050 26 K CA 1.593 57.818 56.287 -0.104 0.000 0.935 26 K CB -0.177 32.273 32.500 -0.084 0.000 0.715 26 K HN 0.621 nan 8.250 nan 0.000 0.439 27 E N 0.075 120.205 120.200 -0.117 0.000 2.072 27 E HA -0.151 4.212 4.350 0.022 0.000 0.191 27 E C 1.845 178.366 176.600 -0.132 0.000 0.985 27 E CA 1.202 57.542 56.400 -0.101 0.000 0.801 27 E CB 0.136 29.798 29.700 -0.063 0.000 0.750 27 E HN 0.141 nan 8.360 nan 0.000 0.452 28 V N 1.596 121.369 119.914 -0.236 0.000 2.295 28 V HA -0.273 3.860 4.120 0.022 0.000 0.246 28 V C 2.545 178.556 176.094 -0.137 0.000 1.049 28 V CA 2.210 64.365 62.300 -0.242 0.000 1.024 28 V CB -0.563 30.990 31.823 -0.450 0.000 0.648 28 V HN 0.293 nan 8.190 nan 0.000 0.447 29 K N 0.062 120.388 120.400 -0.124 0.000 2.032 29 K HA -0.283 4.050 4.320 0.022 0.000 0.209 29 K C 2.188 178.760 176.600 -0.046 0.000 1.048 29 K CA 2.135 58.383 56.287 -0.064 0.000 0.927 29 K CB -0.096 32.370 32.500 -0.056 0.000 0.712 29 K HN 0.494 nan 8.250 nan 0.000 0.441 30 E N 0.986 121.153 120.200 -0.055 0.000 2.028 30 E HA -0.148 4.215 4.350 0.022 0.000 0.191 30 E C 1.497 178.077 176.600 -0.033 0.000 0.988 30 E CA 1.749 58.125 56.400 -0.040 0.000 0.799 30 E CB 0.100 29.774 29.700 -0.043 0.000 0.755 30 E HN 0.214 nan 8.360 nan 0.000 0.447 31 K N -0.040 120.336 120.400 -0.041 0.000 2.366 31 K HA 0.020 4.353 4.320 0.022 0.000 0.198 31 K C 1.850 178.435 176.600 -0.025 0.000 1.044 31 K CA 0.926 57.195 56.287 -0.031 0.000 0.973 31 K CB 0.102 32.582 32.500 -0.032 0.000 0.767 31 K HN 0.196 nan 8.250 nan 0.000 0.475 32 S N 0.231 115.915 115.700 -0.027 0.000 2.593 32 S HA -0.011 4.472 4.470 0.022 0.000 0.217 32 S C 0.263 174.866 174.600 0.006 0.000 0.966 32 S CA -0.110 58.084 58.200 -0.011 0.000 0.914 32 S CB 0.082 63.277 63.200 -0.008 0.000 0.776 32 S HN 0.183 nan 8.310 nan 0.000 0.523 33 Q N 0.071 119.870 119.800 -0.002 0.000 2.475 33 Q HA -0.140 4.213 4.340 0.022 0.000 0.280 33 Q C 0.975 176.983 176.000 0.012 0.000 1.234 33 Q CA 0.945 56.751 55.803 0.004 0.000 0.873 33 Q CB -2.138 26.604 28.738 0.007 0.000 1.256 33 Q HN 1.242 nan 8.270 nan 0.000 0.475 34 G N -1.301 107.505 108.800 0.011 0.000 2.184 34 G HA2 -0.431 3.543 3.960 0.022 0.000 0.264 34 G HA3 -0.431 3.543 3.960 0.022 0.000 0.264 34 G C 0.817 175.745 174.900 0.048 0.000 0.975 34 G CA 0.725 45.837 45.100 0.020 0.000 0.642 34 G HN 0.441 nan 8.290 nan 0.000 0.536 35 K N -0.582 119.860 120.400 0.070 0.000 2.148 35 K HA 0.184 4.517 4.320 0.022 0.000 0.204 35 K C 1.045 177.779 176.600 0.222 0.000 1.050 35 K CA 0.889 57.260 56.287 0.140 0.000 0.942 35 K CB 0.148 32.757 32.500 0.181 0.000 0.724 35 K HN 0.529 nan 8.250 nan 0.000 0.446 36 I N 0.920 121.579 120.570 0.148 0.000 2.433 36 I HA 0.178 4.361 4.170 0.022 0.000 0.292 36 I C -0.602 175.561 176.117 0.077 0.000 1.001 36 I CA -0.665 60.725 61.300 0.149 0.000 1.119 36 I CB 1.895 39.933 38.000 0.063 0.000 1.289 36 I HN -0.009 nan 8.210 nan 0.000 0.438 37 E N 7.088 127.348 120.200 0.100 0.000 2.199 37 E HA 0.527 4.890 4.350 0.022 0.000 0.265 37 E C -1.384 175.275 176.600 0.099 0.000 0.882 37 E CA -0.650 55.787 56.400 0.063 0.000 0.759 37 E CB 1.807 31.543 29.700 0.060 0.000 1.148 37 E HN 0.517 nan 8.360 nan 0.000 0.412 38 I N 4.200 124.804 120.570 0.058 0.000 2.328 38 I HA 0.172 4.355 4.170 0.022 0.000 0.287 38 I C 0.103 176.288 176.117 0.113 0.000 1.012 38 I CA -0.561 60.815 61.300 0.126 0.000 1.195 38 I CB 1.337 39.359 38.000 0.036 0.000 1.350 38 I HN 0.424 nan 8.210 nan 0.000 0.464 39 S N 7.146 122.956 115.700 0.182 0.000 2.616 39 S HA 0.722 5.205 4.470 0.022 0.000 0.277 39 S C -0.470 174.173 174.600 0.071 0.000 1.234 39 S CA -0.851 57.397 58.200 0.080 0.000 1.028 39 S CB 1.582 64.828 63.200 0.077 0.000 0.988 39 S HN 0.448 nan 8.310 nan 0.000 0.522 40 L N 1.851 122.957 121.223 -0.196 0.000 2.329 40 L HA 0.455 4.808 4.340 0.022 0.000 0.279 40 L C -1.346 175.280 176.870 -0.407 0.000 1.014 40 L CA -0.787 53.976 54.840 -0.128 0.000 0.814 40 L CB 0.970 42.958 42.059 -0.118 0.000 1.257 40 L HN 0.776 nan 8.230 nan 0.000 0.424 41 Y N 3.094 123.513 120.300 0.198 0.000 2.748 41 Y HA 0.297 4.858 4.550 0.019 0.000 0.359 41 Y C -2.241 173.770 175.900 0.184 0.000 1.030 41 Y CA -1.941 56.264 58.100 0.174 0.000 1.169 41 Y CB 0.632 39.186 38.460 0.157 0.000 1.127 41 Y HN 0.387 nan 8.280 nan 0.000 0.644 42 P HA 0.185 nan 4.420 nan 0.000 0.293 42 P C 0.071 177.464 177.300 0.156 0.000 1.304 42 P CA -0.288 62.938 63.100 0.210 0.000 0.767 42 P CB 1.257 33.047 31.700 0.149 0.000 1.247 43 S N -2.193 113.588 115.700 0.136 0.000 3.586 43 S HA -0.154 4.329 4.470 0.022 0.000 0.309 43 S C 0.551 175.226 174.600 0.126 0.000 1.195 43 S CA 1.030 59.289 58.200 0.099 0.000 0.895 43 S CB -2.639 60.578 63.200 0.027 0.000 0.983 43 S HN 0.591 nan 8.310 nan 0.000 0.563 44 S N -1.481 114.320 115.700 0.168 0.000 3.476 44 S HA -0.373 4.110 4.470 0.022 0.000 0.309 44 S C 1.300 175.977 174.600 0.129 0.000 1.222 44 S CA 1.614 59.907 58.200 0.156 0.000 0.922 44 S CB -1.864 61.429 63.200 0.154 0.000 1.023 44 S HN 1.047 nan 8.310 nan 0.000 0.591 45 Q N 0.950 120.834 119.800 0.140 0.000 2.226 45 Q HA 0.007 4.360 4.340 0.022 0.000 0.204 45 Q C 1.589 177.653 176.000 0.107 0.000 0.975 45 Q CA 1.550 57.428 55.803 0.125 0.000 0.866 45 Q CB -0.372 28.459 28.738 0.155 0.000 0.915 45 Q HN 0.763 nan 8.270 nan 0.000 0.440 46 L N 0.377 121.669 121.223 0.114 0.000 2.611 46 L HA 0.384 4.738 4.340 0.022 0.000 0.229 46 L C 0.791 177.701 176.870 0.068 0.000 1.137 46 L CA 0.158 55.041 54.840 0.071 0.000 0.901 46 L CB 0.053 42.147 42.059 0.058 0.000 1.098 46 L HN 0.473 nan 8.230 nan 0.000 0.456 47 G N 0.721 109.571 108.800 0.082 0.000 2.434 47 G HA2 -0.152 3.821 3.960 0.022 0.000 0.671 47 G HA3 -0.152 3.821 3.960 0.022 0.000 0.671 47 G C -1.126 173.831 174.900 0.095 0.000 1.280 47 G CA -0.300 44.846 45.100 0.076 0.000 0.975 47 G HN 0.200 nan 8.290 nan 0.000 0.510 48 D N -0.695 119.756 120.400 0.085 0.000 2.478 48 D HA 0.386 5.039 4.640 0.022 0.000 0.274 48 D C 1.420 177.767 176.300 0.078 0.000 1.234 48 D CA 0.439 54.495 54.000 0.092 0.000 1.069 48 D CB 0.147 40.995 40.800 0.081 0.000 1.113 48 D HN 0.505 nan 8.370 nan 0.000 0.571 49 D N -0.067 120.372 120.400 0.065 0.000 2.144 49 D HA -0.228 4.425 4.640 0.022 0.000 0.199 49 D C 1.782 178.097 176.300 0.025 0.000 0.984 49 D CA 1.139 55.168 54.000 0.049 0.000 0.834 49 D CB -0.383 40.431 40.800 0.024 0.000 0.955 49 D HN 0.399 nan 8.370 nan 0.000 0.465 50 R N 0.670 121.177 120.500 0.012 0.000 2.073 50 R HA 0.020 4.373 4.340 0.022 0.000 0.234 50 R C 2.603 178.927 176.300 0.040 0.000 1.134 50 R CA 1.573 57.679 56.100 0.011 0.000 0.952 50 R CB -0.484 29.811 30.300 -0.008 0.000 0.850 50 R HN 0.289 nan 8.270 nan 0.000 0.433 51 A N 1.037 123.881 122.820 0.041 0.000 1.877 51 A HA -0.158 4.175 4.320 0.022 0.000 0.216 51 A C 2.182 179.792 177.584 0.044 0.000 1.186 51 A CA 1.416 53.479 52.037 0.043 0.000 0.620 51 A CB -0.416 18.611 19.000 0.044 0.000 0.822 51 A HN 0.193 nan 8.150 nan 0.000 0.443 52 M N -0.742 118.888 119.600 0.050 0.000 2.229 52 M HA -0.030 4.463 4.480 0.022 0.000 0.264 52 M C 2.039 178.358 176.300 0.032 0.000 1.063 52 M CA 0.995 56.323 55.300 0.047 0.000 1.114 52 M CB -0.402 32.241 32.600 0.073 0.000 1.387 52 M HN 0.363 nan 8.290 nan 0.000 0.420 53 L N 0.059 121.306 121.223 0.040 0.000 2.083 53 L HA -0.234 4.119 4.340 0.022 0.000 0.209 53 L C 2.386 179.279 176.870 0.038 0.000 1.083 53 L CA 1.407 56.273 54.840 0.043 0.000 0.752 53 L CB -0.484 41.610 42.059 0.057 0.000 0.899 53 L HN 0.275 nan 8.230 nan 0.000 0.433 54 K N -0.375 120.054 120.400 0.050 0.000 2.097 54 K HA -0.210 4.123 4.320 0.022 0.000 0.206 54 K C 2.120 178.728 176.600 0.013 0.000 1.049 54 K CA 1.342 57.653 56.287 0.040 0.000 0.933 54 K CB -0.108 32.423 32.500 0.052 0.000 0.717 54 K HN 0.395 nan 8.250 nan 0.000 0.442 55 Q N 0.328 120.133 119.800 0.008 0.000 2.119 55 Q HA -0.115 4.238 4.340 0.022 0.000 0.201 55 Q C 1.937 177.920 176.000 -0.028 0.000 0.972 55 Q CA 0.930 56.727 55.803 -0.009 0.000 0.847 55 Q CB -0.017 28.716 28.738 -0.009 0.000 0.903 55 Q HN 0.121 nan 8.270 nan 0.000 0.433 56 L N 0.983 122.186 121.223 -0.033 0.000 2.093 56 L HA -0.170 4.183 4.340 0.022 0.000 0.208 56 L C 2.259 179.099 176.870 -0.050 0.000 1.085 56 L CA 1.647 56.450 54.840 -0.061 0.000 0.755 56 L CB -0.483 41.534 42.059 -0.069 0.000 0.904 56 L HN 0.101 nan 8.230 nan 0.000 0.435 57 K N -0.323 120.058 120.400 -0.032 0.000 2.032 57 K HA -0.200 4.133 4.320 0.022 0.000 0.209 57 K C 1.365 177.947 176.600 -0.029 0.000 1.048 57 K CA 1.778 58.044 56.287 -0.034 0.000 0.927 57 K CB -0.029 32.451 32.500 -0.034 0.000 0.712 57 K HN 0.261 nan 8.250 nan 0.000 0.441 58 D N -1.003 119.384 120.400 -0.021 0.000 2.347 58 D HA 0.015 4.668 4.640 0.022 0.000 0.215 58 D C 1.044 177.330 176.300 -0.022 0.000 0.976 58 D CA 1.139 55.129 54.000 -0.017 0.000 0.884 58 D CB 0.375 41.169 40.800 -0.010 0.000 0.915 58 D HN 0.559 nan 8.370 nan 0.000 0.526 59 G N 0.462 109.242 108.800 -0.034 0.000 2.159 59 G HA2 -0.330 3.643 3.960 0.022 0.000 0.256 59 G HA3 -0.330 3.643 3.960 0.022 0.000 0.256 59 G C 1.168 176.044 174.900 -0.040 0.000 0.977 59 G CA 0.926 46.002 45.100 -0.040 0.000 0.652 59 G HN 0.432 nan 8.290 nan 0.000 0.531 60 S N -1.527 114.151 115.700 -0.037 0.000 2.528 60 S HA 0.589 5.072 4.470 0.022 0.000 0.219 60 S C 0.555 175.125 174.600 -0.050 0.000 0.985 60 S CA 0.909 59.087 58.200 -0.037 0.000 0.914 60 S CB 0.585 63.767 63.200 -0.030 0.000 0.776 60 S HN 1.263 nan 8.310 nan 0.000 0.526 61 L N 1.041 122.229 121.223 -0.059 0.000 2.401 61 L HA 0.560 4.913 4.340 0.022 0.000 0.266 61 L C -0.359 176.442 176.870 -0.115 0.000 0.991 61 L CA -0.266 54.535 54.840 -0.063 0.000 0.818 61 L CB 1.899 43.933 42.059 -0.042 0.000 1.321 61 L HN -0.120 nan 8.230 nan 0.000 0.413 62 D N 3.125 123.439 120.400 -0.144 0.000 2.259 62 D HA 0.095 4.748 4.640 0.022 0.000 0.216 62 D C -0.366 175.502 176.300 -0.720 0.000 0.961 62 D CA 1.499 55.257 54.000 -0.403 0.000 0.878 62 D CB 0.389 40.968 40.800 -0.369 0.000 1.009 62 D HN 0.270 nan 8.370 nan 0.000 0.490 63 F N -0.397 119.419 119.950 -0.224 0.000 2.576 63 F HA 0.476 5.015 4.527 0.020 0.000 0.313 63 F C 0.365 175.744 175.800 -0.702 0.000 1.078 63 F CA -0.672 56.980 58.000 -0.580 0.000 0.921 63 F CB 2.575 40.966 39.000 -1.014 0.000 1.232 63 F HN -0.393 nan 8.300 nan 0.000 0.459 64 T N 0.740 114.978 114.554 -0.527 0.000 2.711 64 T HA 0.614 4.977 4.350 0.022 0.000 0.302 64 T C -1.838 172.690 174.700 -0.286 0.000 1.373 64 T CA -0.559 61.334 62.100 -0.345 0.000 1.000 64 T CB 0.732 69.581 68.868 -0.032 0.000 1.483 64 T HN 0.209 nan 8.240 nan 0.000 0.499 65 F N 1.352 121.358 119.950 0.094 0.000 2.432 65 F HA 0.857 5.395 4.527 0.019 0.000 0.329 65 F C 0.711 176.518 175.800 0.011 0.000 1.076 65 F CA -0.423 57.591 58.000 0.023 0.000 1.018 65 F CB 1.781 40.807 39.000 0.044 0.000 1.201 65 F HN 0.747 nan 8.300 nan 0.000 0.489 66 A N 1.615 124.571 122.820 0.227 0.000 2.612 66 A HA 0.630 4.963 4.320 0.022 0.000 0.293 66 A C -1.220 176.409 177.584 0.075 0.000 1.075 66 A CA -0.921 51.178 52.037 0.103 0.000 0.680 66 A CB 1.123 20.166 19.000 0.072 0.000 1.279 66 A HN 0.697 nan 8.150 nan 0.000 0.411 67 E N 0.365 120.563 120.200 -0.003 0.000 2.319 67 E HA 0.388 4.751 4.350 0.022 0.000 0.268 67 E C 0.589 177.205 176.600 0.026 0.000 1.050 67 E CA -0.229 56.152 56.400 -0.032 0.000 0.878 67 E CB 1.220 30.879 29.700 -0.067 0.000 1.066 67 E HN 0.556 nan 8.360 nan 0.000 0.406 68 S N 1.440 117.060 115.700 -0.134 0.000 2.370 68 S HA -0.254 4.229 4.470 0.022 0.000 0.226 68 S C 1.869 176.416 174.600 -0.089 0.000 1.033 68 S CA 1.415 59.422 58.200 -0.322 0.000 1.011 68 S CB -0.221 62.211 63.200 -1.280 0.000 0.852 68 S HN 0.667 nan 8.310 nan 0.000 0.457 69 A N 1.375 124.171 122.820 -0.041 0.000 2.019 69 A HA -0.081 4.252 4.320 0.022 0.000 0.219 69 A C 2.020 179.686 177.584 0.136 0.000 1.164 69 A CA 1.539 53.689 52.037 0.188 0.000 0.644 69 A CB -0.459 18.638 19.000 0.161 0.000 0.805 69 A HN 0.292 nan 8.150 nan 0.000 0.449 70 R N -0.737 119.762 120.500 -0.002 0.000 2.189 70 R HA -0.013 4.340 4.340 0.022 0.000 0.223 70 R C 0.891 177.060 176.300 -0.218 0.000 1.092 70 R CA 0.970 56.981 56.100 -0.149 0.000 0.989 70 R CB -0.994 29.140 30.300 -0.276 0.000 0.876 70 R HN 0.506 nan 8.270 nan 0.000 0.457 71 F N 1.334 121.391 119.950 0.177 0.000 2.771 71 F HA -0.046 4.497 4.527 0.026 0.000 0.299 71 F C 2.027 178.006 175.800 0.298 0.000 1.177 71 F CA 0.809 58.995 58.000 0.311 0.000 1.450 71 F CB -0.377 38.837 39.000 0.356 0.000 1.114 71 F HN 0.252 nan 8.300 nan 0.000 0.587 72 Q N 0.430 120.406 119.800 0.293 0.000 2.364 72 Q HA -0.175 4.178 4.340 0.022 0.000 0.209 72 Q C 1.669 177.693 176.000 0.039 0.000 0.977 72 Q CA 1.412 57.354 55.803 0.233 0.000 0.885 72 Q CB -0.665 28.202 28.738 0.215 0.000 0.941 72 Q HN 0.489 nan 8.270 nan 0.000 0.464 73 L N -0.711 120.423 121.223 -0.150 0.000 2.265 73 L HA -0.086 4.267 4.340 0.022 0.000 0.215 73 L C 1.318 177.752 176.870 -0.728 0.000 1.117 73 L CA 1.027 55.572 54.840 -0.492 0.000 0.782 73 L CB -0.165 41.433 42.059 -0.769 0.000 0.914 73 L HN 0.218 nan 8.230 nan 0.000 0.441 74 F N -2.604 117.246 119.950 -0.166 0.000 2.637 74 F HA 0.147 4.687 4.527 0.022 0.000 0.284 74 F C -0.014 175.423 175.800 -0.606 0.000 1.105 74 F CA -0.452 57.264 58.000 -0.473 0.000 1.356 74 F CB 0.345 38.883 39.000 -0.770 0.000 1.096 74 F HN -0.193 nan 8.300 nan 0.000 0.616 75 Y N 0.096 120.592 120.300 0.327 0.000 2.488 75 Y HA 0.397 4.961 4.550 0.023 0.000 0.330 75 Y C -2.137 173.910 175.900 0.245 0.000 1.013 75 Y CA -3.494 54.767 58.100 0.268 0.000 1.304 75 Y CB 0.520 39.157 38.460 0.295 0.000 1.098 75 Y HN -0.186 nan 8.280 nan 0.000 0.498 76 P HA -0.206 nan 4.420 nan 0.000 0.218 76 P C 1.435 178.911 177.300 0.292 0.000 1.148 76 P CA 1.645 64.873 63.100 0.212 0.000 0.822 76 P CB 0.414 32.178 31.700 0.108 0.000 0.784 77 E N 0.291 120.654 120.200 0.272 0.000 2.265 77 E HA -0.150 4.213 4.350 0.022 0.000 0.196 77 E C 1.614 178.455 176.600 0.402 0.000 0.996 77 E CA 1.464 58.035 56.400 0.285 0.000 0.832 77 E CB -1.142 28.636 29.700 0.130 0.000 0.756 77 E HN 0.168 nan 8.360 nan 0.000 0.491 78 A N 1.352 124.494 122.820 0.537 0.000 2.209 78 A HA 0.261 4.594 4.320 0.022 0.000 0.212 78 A C 2.345 180.238 177.584 0.516 0.000 1.158 78 A CA 1.005 53.456 52.037 0.691 0.000 0.742 78 A CB -0.457 18.989 19.000 0.745 0.000 0.790 78 A HN 0.376 nan 8.150 nan 0.000 0.472 79 A N -0.533 122.514 122.820 0.378 0.000 2.125 79 A HA -0.023 4.310 4.320 0.022 0.000 0.219 79 A C 2.105 179.674 177.584 -0.025 0.000 1.156 79 A CA 1.394 53.569 52.037 0.230 0.000 0.671 79 A CB -0.860 18.301 19.000 0.269 0.000 0.794 79 A HN 0.684 nan 8.150 nan 0.000 0.459 80 V N -1.040 118.763 119.914 -0.185 0.000 2.439 80 V HA -0.279 3.854 4.120 0.022 0.000 0.253 80 V C 2.102 178.035 176.094 -0.269 0.000 1.074 80 V CA 2.345 64.364 62.300 -0.469 0.000 1.076 80 V CB -0.751 30.745 31.823 -0.545 0.000 0.664 80 V HN 0.610 nan 8.190 nan 0.000 0.461 81 F N 0.345 120.294 119.950 -0.002 0.000 2.365 81 F HA 0.099 4.639 4.527 0.022 0.000 0.300 81 F C 1.928 177.727 175.800 -0.003 0.000 1.090 81 F CA 1.215 59.233 58.000 0.031 0.000 1.408 81 F CB -0.329 38.731 39.000 0.100 0.000 1.060 81 F HN 0.283 nan 8.300 nan 0.000 0.534 82 A N -0.643 122.268 122.820 0.152 0.000 2.603 82 A HA 0.359 4.692 4.320 0.022 0.000 0.277 82 A C 0.309 177.938 177.584 0.077 0.000 1.158 82 A CA -0.367 51.728 52.037 0.095 0.000 0.962 82 A CB -0.449 18.616 19.000 0.110 0.000 1.189 82 A HN 0.100 nan 8.150 nan 0.000 0.552 83 L N 1.802 123.017 121.223 -0.014 0.000 2.534 83 L HA 0.154 4.507 4.340 0.022 0.000 0.271 83 L C -2.339 174.615 176.870 0.140 0.000 1.178 83 L CA -1.379 53.482 54.840 0.035 0.000 0.907 83 L CB 0.230 42.132 42.059 -0.262 0.000 1.164 83 L HN 0.074 nan 8.230 nan 0.000 0.482 84 P HA -0.034 nan 4.420 nan 0.000 0.264 84 P C -0.622 176.787 177.300 0.183 0.000 1.193 84 P CA 0.321 63.454 63.100 0.055 0.000 0.763 84 P CB 0.161 31.930 31.700 0.114 0.000 0.810 85 Y N -0.329 120.086 120.300 0.192 0.000 4.929 85 Y HA -0.269 4.294 4.550 0.023 0.000 0.253 85 Y C 1.545 177.491 175.900 0.077 0.000 0.946 85 Y CA 0.427 58.623 58.100 0.160 0.000 1.905 85 Y CB -2.710 35.885 38.460 0.224 0.000 1.400 85 Y HN 0.108 nan 8.280 nan 0.000 0.531 86 V N 0.111 120.073 119.914 0.079 0.000 2.273 86 V HA -0.129 4.005 4.120 0.022 0.000 0.242 86 V C 1.506 177.566 176.094 -0.056 0.000 1.035 86 V CA 1.244 63.484 62.300 -0.100 0.000 1.013 86 V CB -0.107 31.537 31.823 -0.297 0.000 0.652 86 V HN 0.193 nan 8.190 nan 0.000 0.452 87 I N 1.206 121.758 120.570 -0.030 0.000 2.452 87 I HA 0.059 4.242 4.170 0.022 0.000 0.287 87 I C 1.388 177.535 176.117 0.049 0.000 1.079 87 I CA 0.522 61.828 61.300 0.009 0.000 1.387 87 I CB 1.060 39.093 38.000 0.055 0.000 1.404 87 I HN 0.216 nan 8.210 nan 0.000 0.522 88 S N 5.673 121.403 115.700 0.050 0.000 2.377 88 S HA -0.039 4.444 4.470 0.022 0.000 0.223 88 S C 0.568 175.216 174.600 0.080 0.000 1.030 88 S CA 0.852 59.095 58.200 0.072 0.000 0.970 88 S CB -0.105 63.129 63.200 0.057 0.000 0.830 88 S HN 0.901 nan 8.310 nan 0.000 0.473 89 N N -1.487 117.256 118.700 0.072 0.000 3.179 89 N HA 0.127 4.880 4.740 0.022 0.000 0.250 89 N C -0.144 175.414 175.510 0.080 0.000 1.507 89 N CA -0.784 52.308 53.050 0.070 0.000 0.883 89 N CB -0.007 38.511 38.487 0.053 0.000 1.435 89 N HN -0.093 nan 8.380 nan 0.000 0.532 90 Y N 0.783 121.000 120.300 -0.138 0.000 2.224 90 Y HA 0.016 4.579 4.550 0.022 0.000 0.289 90 Y C 1.373 177.241 175.900 -0.055 0.000 1.146 90 Y CA 1.827 59.834 58.100 -0.155 0.000 1.182 90 Y CB -0.479 37.700 38.460 -0.469 0.000 0.983 90 Y HN 0.549 nan 8.280 nan 0.000 0.524 91 N N -0.086 118.546 118.700 -0.113 0.000 2.061 91 N HA -0.192 4.561 4.740 0.022 0.000 0.193 91 N C 2.015 177.456 175.510 -0.116 0.000 1.030 91 N CA 1.886 54.852 53.050 -0.141 0.000 0.856 91 N CB -0.783 37.690 38.487 -0.022 0.000 1.023 91 N HN 0.311 nan 8.380 nan 0.000 0.424 92 V N 1.462 121.349 119.914 -0.045 0.000 2.358 92 V HA -0.156 3.977 4.120 0.022 0.000 0.246 92 V C 2.430 178.526 176.094 0.003 0.000 1.047 92 V CA 1.630 63.924 62.300 -0.011 0.000 1.035 92 V CB -1.028 30.802 31.823 0.012 0.000 0.658 92 V HN 0.300 nan 8.190 nan 0.000 0.452 93 A N -0.578 122.249 122.820 0.011 0.000 1.917 93 A HA -0.326 4.007 4.320 0.022 0.000 0.219 93 A C 2.191 179.776 177.584 0.002 0.000 1.182 93 A CA 2.212 54.299 52.037 0.084 0.000 0.633 93 A CB -0.492 18.608 19.000 0.167 0.000 0.819 93 A HN 0.650 nan 8.150 nan 0.000 0.448 94 Q N -0.627 119.053 119.800 -0.201 0.000 2.046 94 Q HA -0.155 4.198 4.340 0.022 0.000 0.200 94 Q C 2.108 178.155 176.000 0.079 0.000 0.975 94 Q CA 1.662 57.404 55.803 -0.100 0.000 0.836 94 Q CB -0.199 28.380 28.738 -0.266 0.000 0.896 94 Q HN 0.655 nan 8.270 nan 0.000 0.428 95 K N 0.353 120.768 120.400 0.026 0.000 2.155 95 K HA -0.037 4.296 4.320 0.022 0.000 0.203 95 K C 2.092 178.739 176.600 0.078 0.000 1.052 95 K CA 0.865 57.188 56.287 0.060 0.000 0.948 95 K CB -0.080 32.433 32.500 0.021 0.000 0.728 95 K HN 0.119 nan 8.250 nan 0.000 0.448 96 A N 1.346 124.219 122.820 0.088 0.000 1.902 96 A HA -0.165 4.168 4.320 0.022 0.000 0.217 96 A C 2.067 179.755 177.584 0.173 0.000 1.181 96 A CA 1.245 53.360 52.037 0.130 0.000 0.623 96 A CB -0.415 18.667 19.000 0.138 0.000 0.818 96 A HN 0.224 nan 8.150 nan 0.000 0.443 97 L N -2.167 119.124 121.223 0.113 0.000 2.068 97 L HA 0.121 4.474 4.340 0.022 0.000 0.204 97 L C 1.911 178.586 176.870 -0.325 0.000 1.076 97 L CA 1.910 56.645 54.840 -0.174 0.000 0.753 97 L CB -0.538 41.210 42.059 -0.518 0.000 0.910 97 L HN 0.319 nan 8.230 nan 0.000 0.439 98 F N -0.892 119.057 119.950 -0.002 0.000 2.656 98 F HA 0.145 4.686 4.527 0.022 0.000 0.291 98 F C 1.131 176.917 175.800 -0.023 0.000 1.122 98 F CA 0.191 58.173 58.000 -0.030 0.000 1.427 98 F CB -0.038 38.939 39.000 -0.038 0.000 1.125 98 F HN 0.109 nan 8.300 nan 0.000 0.583 99 D N -0.732 119.753 120.400 0.141 0.000 2.535 99 D HA 0.116 4.769 4.640 0.022 0.000 0.229 99 D C 0.372 176.707 176.300 0.058 0.000 1.238 99 D CA 0.389 54.441 54.000 0.087 0.000 0.824 99 D CB 0.233 41.076 40.800 0.071 0.000 1.045 99 D HN 0.134 nan 8.370 nan 0.000 0.500 100 T N -2.673 111.915 114.554 0.057 0.000 2.924 100 T HA 0.331 4.694 4.350 0.022 0.000 0.291 100 T C 1.121 175.849 174.700 0.047 0.000 1.045 100 T CA -0.627 61.512 62.100 0.064 0.000 1.015 100 T CB 2.742 71.678 68.868 0.113 0.000 1.103 100 T HN -0.359 nan 8.240 nan 0.000 0.496 101 E N 0.522 120.756 120.200 0.057 0.000 2.077 101 E HA -0.057 4.306 4.350 0.022 0.000 0.193 101 E C 1.501 178.126 176.600 0.042 0.000 0.989 101 E CA 0.963 57.387 56.400 0.039 0.000 0.800 101 E CB -0.437 29.288 29.700 0.042 0.000 0.746 101 E HN 0.765 nan 8.360 nan 0.000 0.452 102 F N 1.575 121.505 119.950 -0.034 0.000 2.065 102 F HA -0.151 4.389 4.527 0.021 0.000 0.298 102 F C 2.209 177.992 175.800 -0.027 0.000 1.112 102 F CA 2.167 60.144 58.000 -0.037 0.000 1.212 102 F CB -0.807 38.162 39.000 -0.051 0.000 0.975 102 F HN 0.005 nan 8.300 nan 0.000 0.476 103 G N 0.133 108.685 108.800 -0.414 0.000 2.402 103 G HA2 -0.240 3.733 3.960 0.022 0.000 0.216 103 G HA3 -0.240 3.733 3.960 0.022 0.000 0.216 103 G C 1.742 176.435 174.900 -0.344 0.000 1.162 103 G CA 0.777 45.602 45.100 -0.458 0.000 0.777 103 G HN 0.391 nan 8.290 nan 0.000 0.539 104 K N 0.086 120.372 120.400 -0.189 0.000 2.103 104 K HA -0.102 4.231 4.320 0.022 0.000 0.207 104 K C 2.119 178.617 176.600 -0.171 0.000 1.048 104 K CA 1.409 57.617 56.287 -0.130 0.000 0.930 104 K CB -0.123 32.346 32.500 -0.052 0.000 0.716 104 K HN 0.350 nan 8.250 nan 0.000 0.444 105 D N 0.650 120.931 120.400 -0.199 0.000 2.123 105 D HA -0.143 4.510 4.640 0.022 0.000 0.200 105 D C 1.828 177.941 176.300 -0.313 0.000 0.976 105 D CA 0.435 54.312 54.000 -0.204 0.000 0.831 105 D CB 0.085 40.795 40.800 -0.150 0.000 0.974 105 D HN -0.025 nan 8.370 nan 0.000 0.469 106 L N 0.583 121.544 121.223 -0.437 0.000 2.012 106 L HA -0.106 4.247 4.340 0.022 0.000 0.210 106 L C 2.085 178.697 176.870 -0.430 0.000 1.073 106 L CA 1.647 56.184 54.840 -0.505 0.000 0.748 106 L CB -0.633 41.090 42.059 -0.558 0.000 0.891 106 L HN 0.222 nan 8.230 nan 0.000 0.431 107 I N -0.691 119.660 120.570 -0.365 0.000 2.226 107 I HA -0.337 3.846 4.170 0.022 0.000 0.245 107 I C 2.443 178.420 176.117 -0.234 0.000 1.100 107 I CA 1.494 62.611 61.300 -0.305 0.000 1.374 107 I CB -0.422 37.441 38.000 -0.228 0.000 1.057 107 I HN 0.255 nan 8.210 nan 0.000 0.413 108 K N 0.811 121.092 120.400 -0.198 0.000 2.097 108 K HA -0.176 4.158 4.320 0.022 0.000 0.206 108 K C 2.130 178.635 176.600 -0.157 0.000 1.049 108 K CA 1.289 57.488 56.287 -0.147 0.000 0.933 108 K CB -0.093 32.335 32.500 -0.119 0.000 0.717 108 K HN 0.279 nan 8.250 nan 0.000 0.442 109 K N 0.424 120.689 120.400 -0.225 0.000 2.097 109 K HA -0.050 4.283 4.320 0.022 0.000 0.205 109 K C 2.126 178.655 176.600 -0.118 0.000 1.050 109 K CA 1.296 57.462 56.287 -0.202 0.000 0.938 109 K CB -0.072 32.147 32.500 -0.469 0.000 0.718 109 K HN 0.116 nan 8.250 nan 0.000 0.442 110 M N 0.904 120.381 119.600 -0.205 0.000 2.108 110 M HA -0.216 4.277 4.480 0.022 0.000 0.261 110 M C 1.918 178.140 176.300 -0.131 0.000 1.066 110 M CA 1.506 56.686 55.300 -0.200 0.000 1.107 110 M CB -0.290 32.054 32.600 -0.426 0.000 1.356 110 M HN 0.104 nan 8.290 nan 0.000 0.406 111 D N 0.495 120.819 120.400 -0.127 0.000 2.077 111 D HA -0.165 4.488 4.640 0.022 0.000 0.196 111 D C 1.882 178.147 176.300 -0.059 0.000 0.986 111 D CA 1.455 55.404 54.000 -0.086 0.000 0.829 111 D CB -0.075 40.678 40.800 -0.079 0.000 0.983 111 D HN 0.218 nan 8.370 nan 0.000 0.453 112 K N -0.374 119.993 120.400 -0.054 0.000 2.057 112 K HA -0.121 4.212 4.320 0.022 0.000 0.206 112 K C 1.175 177.763 176.600 -0.021 0.000 1.050 112 K CA 1.677 57.945 56.287 -0.031 0.000 0.935 112 K CB 0.130 32.613 32.500 -0.028 0.000 0.715 112 K HN 0.080 nan 8.250 nan 0.000 0.439 113 D N -0.210 120.182 120.400 -0.014 0.000 2.324 113 D HA 0.025 4.678 4.640 0.022 0.000 0.212 113 D C 1.480 177.736 176.300 -0.073 0.000 0.984 113 D CA 0.702 54.697 54.000 -0.008 0.000 0.885 113 D CB 0.375 41.220 40.800 0.075 0.000 0.996 113 D HN 0.218 nan 8.370 nan 0.000 0.505 114 L N -0.498 120.669 121.223 -0.093 0.000 2.766 114 L HA 0.329 4.683 4.340 0.022 0.000 0.242 114 L C 1.052 177.870 176.870 -0.087 0.000 1.136 114 L CA 0.071 54.821 54.840 -0.151 0.000 0.933 114 L CB 0.589 42.534 42.059 -0.191 0.000 1.241 114 L HN 0.030 nan 8.230 nan 0.000 0.522 115 G N 1.808 110.569 108.800 -0.065 0.000 2.198 115 G HA2 -0.242 3.731 3.960 0.022 0.000 0.260 115 G HA3 -0.242 3.731 3.960 0.022 0.000 0.260 115 G C 0.091 174.957 174.900 -0.057 0.000 1.025 115 G CA 0.441 45.509 45.100 -0.052 0.000 0.769 115 G HN 0.323 nan 8.290 nan 0.000 0.507 116 V N -3.500 116.375 119.914 -0.065 0.000 2.789 116 V HA 0.917 5.050 4.120 0.022 0.000 0.311 116 V C 0.016 176.045 176.094 -0.109 0.000 1.073 116 V CA -0.472 61.781 62.300 -0.077 0.000 0.921 116 V CB 2.162 33.967 31.823 -0.031 0.000 1.009 116 V HN 0.334 nan 8.190 nan 0.000 0.426 117 T N 5.884 120.349 114.554 -0.148 0.000 2.767 117 T HA 0.549 4.912 4.350 0.022 0.000 0.284 117 T C -0.448 174.150 174.700 -0.171 0.000 0.973 117 T CA -0.153 61.831 62.100 -0.193 0.000 0.996 117 T CB 1.159 69.824 68.868 -0.337 0.000 0.927 117 T HN 0.871 nan 8.240 nan 0.000 0.456 118 L N 5.445 126.592 121.223 -0.126 0.000 2.325 118 L HA 0.342 4.695 4.340 0.022 0.000 0.284 118 L C 0.527 177.381 176.870 -0.025 0.000 1.089 118 L CA 0.214 55.018 54.840 -0.060 0.000 0.836 118 L CB -0.302 41.719 42.059 -0.064 0.000 1.184 118 L HN 0.722 nan 8.230 nan 0.000 0.444 119 L N 3.210 124.435 121.223 0.002 0.000 2.168 119 L HA 0.226 4.579 4.340 0.022 0.000 0.203 119 L C 0.719 177.615 176.870 0.044 0.000 1.078 119 L CA 0.722 55.565 54.840 0.005 0.000 0.780 119 L CB -0.230 41.840 42.059 0.018 0.000 0.939 119 L HN 0.847 nan 8.230 nan 0.000 0.451 120 S N -1.889 113.875 115.700 0.107 0.000 2.587 120 S HA 0.359 4.842 4.470 0.022 0.000 0.269 120 S C -1.191 173.556 174.600 0.246 0.000 1.154 120 S CA -0.869 57.396 58.200 0.108 0.000 0.824 120 S CB 2.310 65.453 63.200 -0.097 0.000 1.118 120 S HN 0.103 nan 8.310 nan 0.000 0.462 121 Q N 0.526 120.485 119.800 0.266 0.000 2.337 121 Q HA 0.727 5.080 4.340 0.022 0.000 0.270 121 Q C -1.089 175.056 176.000 0.241 0.000 1.043 121 Q CA -0.894 55.075 55.803 0.277 0.000 0.794 121 Q CB 1.929 30.882 28.738 0.358 0.000 1.281 121 Q HN 1.120 nan 8.270 nan 0.000 0.446 122 A N 2.925 125.814 122.820 0.114 0.000 2.346 122 A HA 0.548 4.881 4.320 0.022 0.000 0.313 122 A C -1.906 175.583 177.584 -0.159 0.000 1.140 122 A CA -0.565 51.440 52.037 -0.054 0.000 0.826 122 A CB 0.917 19.613 19.000 -0.506 0.000 1.332 122 A HN 0.757 nan 8.150 nan 0.000 0.457 123 Y N 0.548 120.425 120.300 -0.705 0.000 2.304 123 Y HA 0.421 4.985 4.550 0.023 0.000 0.328 123 Y C 0.447 175.870 175.900 -0.795 0.000 1.123 123 Y CA -0.465 57.060 58.100 -0.958 0.000 1.218 123 Y CB 1.124 38.790 38.460 -1.324 0.000 1.207 123 Y HN 0.692 nan 8.280 nan 0.000 0.495 124 N N 2.903 120.894 118.700 -1.181 0.000 2.238 124 N HA 0.365 5.118 4.740 0.022 0.000 0.235 124 N C -0.603 173.886 175.510 -1.700 0.000 1.209 124 N CA 0.678 52.672 53.050 -1.759 0.000 0.879 124 N CB 0.478 38.448 38.487 -0.861 0.000 1.136 124 N HN 1.049 nan 8.380 nan 0.000 0.517 125 G N -0.715 106.957 108.800 -1.880 0.000 2.699 125 G HA2 -0.180 3.793 3.960 0.022 0.000 0.686 125 G HA3 -0.180 3.793 3.960 0.022 0.000 0.686 125 G C -0.783 173.834 174.900 -0.473 0.000 1.301 125 G CA -0.762 43.721 45.100 -1.029 0.000 0.816 125 G HN 0.075 nan 8.290 nan 0.000 0.595 126 T N 2.117 116.594 114.554 -0.129 0.000 2.767 126 T HA 0.559 4.922 4.350 0.022 0.000 0.284 126 T C 0.897 175.516 174.700 -0.135 0.000 0.973 126 T CA -0.498 61.566 62.100 -0.060 0.000 0.996 126 T CB 0.798 69.704 68.868 0.064 0.000 0.927 126 T HN 0.645 nan 8.240 nan 0.000 0.456 127 R N 2.804 123.129 120.500 -0.292 0.000 2.543 127 R HA 0.334 4.687 4.340 0.022 0.000 0.277 127 R C 0.247 176.350 176.300 -0.329 0.000 1.074 127 R CA -0.590 55.301 56.100 -0.347 0.000 1.076 127 R CB 0.457 30.415 30.300 -0.570 0.000 0.993 127 R HN 0.513 nan 8.270 nan 0.000 0.459 128 Q N 0.572 120.356 119.800 -0.026 0.000 2.552 128 Q HA 0.415 4.768 4.340 0.022 0.000 0.289 128 Q C -0.689 175.445 176.000 0.225 0.000 1.097 128 Q CA -0.696 55.175 55.803 0.113 0.000 0.812 128 Q CB 2.243 31.023 28.738 0.070 0.000 1.460 128 Q HN 0.484 nan 8.270 nan 0.000 0.452 129 T N 1.476 116.140 114.554 0.183 0.000 2.815 129 T HA 0.461 4.824 4.350 0.022 0.000 0.289 129 T C -0.164 174.597 174.700 0.101 0.000 1.000 129 T CA -0.603 61.597 62.100 0.168 0.000 0.958 129 T CB 0.942 69.924 68.868 0.191 0.000 0.944 129 T HN 0.639 nan 8.240 nan 0.000 0.442 130 T N 0.532 115.131 114.554 0.076 0.000 2.934 130 T HA 0.842 5.205 4.350 0.022 0.000 0.283 130 T C 0.018 174.748 174.700 0.051 0.000 1.005 130 T CA -0.676 61.455 62.100 0.052 0.000 1.041 130 T CB 1.256 70.136 68.868 0.021 0.000 1.042 130 T HN 0.680 nan 8.240 nan 0.000 0.505 131 S N 0.681 116.436 115.700 0.091 0.000 2.636 131 S HA 0.385 4.868 4.470 0.022 0.000 0.268 131 S C 0.009 174.714 174.600 0.174 0.000 1.159 131 S CA -0.736 57.509 58.200 0.076 0.000 0.815 131 S CB 0.947 64.167 63.200 0.033 0.000 1.130 131 S HN 0.840 nan 8.310 nan 0.000 0.471 132 N N -0.037 118.728 118.700 0.109 0.000 2.336 132 N HA 0.105 4.858 4.740 0.022 0.000 0.189 132 N C 0.139 175.752 175.510 0.171 0.000 1.113 132 N CA -0.256 52.899 53.050 0.175 0.000 0.858 132 N CB -0.264 38.260 38.487 0.062 0.000 0.970 132 N HN 0.820 nan 8.380 nan 0.000 0.471 133 R N -1.246 119.189 120.500 -0.108 0.000 2.725 133 R HA 0.768 5.121 4.340 0.022 0.000 0.277 133 R C -1.076 174.606 176.300 -1.030 0.000 0.987 133 R CA -0.911 54.806 56.100 -0.638 0.000 0.901 133 R CB 1.075 31.211 30.300 -0.273 0.000 1.207 133 R HN -0.069 nan 8.270 nan 0.000 0.463 134 A N 3.440 125.372 122.820 -1.479 0.000 2.540 134 A HA 0.241 4.574 4.320 0.022 0.000 0.239 134 A C 0.018 177.411 177.584 -0.318 0.000 1.061 134 A CA -0.133 51.394 52.037 -0.851 0.000 0.758 134 A CB -0.231 18.472 19.000 -0.495 0.000 0.991 134 A HN 0.681 nan 8.150 nan 0.000 0.502 135 I N 3.082 123.578 120.570 -0.124 0.000 2.361 135 I HA 0.133 4.316 4.170 0.022 0.000 0.282 135 I C 0.447 176.589 176.117 0.042 0.000 1.075 135 I CA -0.017 61.279 61.300 -0.007 0.000 1.205 135 I CB 0.494 38.533 38.000 0.066 0.000 1.406 135 I HN 0.821 nan 8.210 nan 0.000 0.481 136 N N 2.524 121.242 118.700 0.030 0.000 2.405 136 N HA 0.003 4.756 4.740 0.022 0.000 0.175 136 N C 0.260 175.830 175.510 0.099 0.000 1.051 136 N CA 0.098 53.183 53.050 0.059 0.000 0.899 136 N CB 0.396 38.904 38.487 0.033 0.000 1.000 136 N HN 0.642 nan 8.380 nan 0.000 0.451 137 S N -1.451 114.320 115.700 0.119 0.000 2.643 137 S HA 0.248 4.731 4.470 0.022 0.000 0.270 137 S C 0.406 175.104 174.600 0.163 0.000 1.166 137 S CA -0.877 57.423 58.200 0.166 0.000 0.815 137 S CB 0.514 63.764 63.200 0.082 0.000 1.139 137 S HN 0.017 nan 8.310 nan 0.000 0.472 138 I N 1.082 121.699 120.570 0.078 0.000 2.423 138 I HA -0.112 4.071 4.170 0.022 0.000 0.254 138 I C 2.486 178.487 176.117 -0.194 0.000 1.151 138 I CA 1.717 62.832 61.300 -0.308 0.000 1.421 138 I CB -0.622 37.026 38.000 -0.587 0.000 1.079 138 I HN 0.856 nan 8.210 nan 0.000 0.431 139 A N 0.110 122.872 122.820 -0.096 0.000 1.978 139 A HA -0.258 4.075 4.320 0.022 0.000 0.220 139 A C 1.871 179.408 177.584 -0.078 0.000 1.170 139 A CA 2.037 54.023 52.037 -0.085 0.000 0.636 139 A CB -0.580 18.387 19.000 -0.054 0.000 0.810 139 A HN 0.473 nan 8.150 nan 0.000 0.448 140 D N -0.581 119.787 120.400 -0.053 0.000 2.348 140 D HA -0.068 4.585 4.640 0.022 0.000 0.216 140 D C 1.592 177.853 176.300 -0.065 0.000 0.970 140 D CA 0.657 54.624 54.000 -0.055 0.000 0.889 140 D CB -0.129 40.646 40.800 -0.042 0.000 0.912 140 D HN 0.316 nan 8.370 nan 0.000 0.524 141 M N 0.356 119.906 119.600 -0.083 0.000 2.394 141 M HA -0.033 4.460 4.480 0.022 0.000 0.264 141 M C 0.905 177.128 176.300 -0.129 0.000 1.073 141 M CA 0.419 55.653 55.300 -0.111 0.000 1.111 141 M CB -0.735 31.755 32.600 -0.183 0.000 1.401 141 M HN -0.235 nan 8.290 nan 0.000 0.448 142 K N 1.247 121.573 120.400 -0.123 0.000 2.412 142 K HA 0.282 4.615 4.320 0.022 0.000 0.284 142 K C 1.061 177.601 176.600 -0.099 0.000 1.046 142 K CA 1.025 57.242 56.287 -0.118 0.000 0.999 142 K CB -0.281 32.157 32.500 -0.104 0.000 0.941 142 K HN 0.466 nan 8.250 nan 0.000 0.474 143 G N 3.245 111.984 108.800 -0.102 0.000 2.189 143 G HA2 -0.314 3.659 3.960 0.022 0.000 0.267 143 G HA3 -0.314 3.659 3.960 0.022 0.000 0.267 143 G C -0.077 174.774 174.900 -0.081 0.000 0.975 143 G CA 0.336 45.383 45.100 -0.087 0.000 0.644 143 G HN 0.600 nan 8.290 nan 0.000 0.537 144 L N 1.001 122.172 121.223 -0.087 0.000 2.513 144 L HA 0.407 4.760 4.340 0.022 0.000 0.272 144 L C 0.813 177.640 176.870 -0.072 0.000 1.187 144 L CA 0.384 55.179 54.840 -0.075 0.000 0.895 144 L CB 0.297 42.313 42.059 -0.073 0.000 1.147 144 L HN 0.192 nan 8.230 nan 0.000 0.483 145 K N 6.167 126.530 120.400 -0.061 0.000 2.220 145 K HA 0.224 4.557 4.320 0.022 0.000 0.283 145 K C -0.882 175.686 176.600 -0.052 0.000 1.098 145 K CA -0.346 55.908 56.287 -0.056 0.000 0.928 145 K CB 0.200 32.670 32.500 -0.050 0.000 1.214 145 K HN 0.368 nan 8.250 nan 0.000 0.442 146 L N 3.869 125.061 121.223 -0.051 0.000 2.262 146 L HA 0.206 4.559 4.340 0.022 0.000 0.288 146 L C -0.001 176.855 176.870 -0.022 0.000 1.035 146 L CA -0.411 54.408 54.840 -0.035 0.000 0.820 146 L CB 0.657 42.694 42.059 -0.036 0.000 1.204 146 L HN 0.426 nan 8.230 nan 0.000 0.424 147 R N 4.430 124.914 120.500 -0.026 0.000 2.570 147 R HA 0.405 4.758 4.340 0.022 0.000 0.277 147 R C -1.150 175.166 176.300 0.027 0.000 1.039 147 R CA 0.150 56.242 56.100 -0.012 0.000 1.065 147 R CB 0.574 30.849 30.300 -0.041 0.000 0.964 147 R HN 0.564 nan 8.270 nan 0.000 0.428 148 V N 1.648 121.587 119.914 0.042 0.000 3.040 148 V HA 0.663 4.796 4.120 0.022 0.000 0.312 148 V C -2.504 173.633 176.094 0.072 0.000 1.115 148 V CA -2.513 59.830 62.300 0.072 0.000 0.998 148 V CB 1.985 33.853 31.823 0.074 0.000 1.042 148 V HN 0.700 nan 8.190 nan 0.000 0.433 149 P HA 0.124 nan 4.420 nan 0.000 0.271 149 P C -0.465 176.865 177.300 0.050 0.000 1.244 149 P CA -0.206 62.936 63.100 0.070 0.000 0.793 149 P CB 0.365 32.094 31.700 0.048 0.000 0.984 150 N N -0.082 118.642 118.700 0.040 0.000 2.971 150 N HA 0.294 5.048 4.740 0.022 0.000 0.294 150 N C -0.274 175.244 175.510 0.014 0.000 1.210 150 N CA 0.296 53.361 53.050 0.024 0.000 1.157 150 N CB -0.531 37.967 38.487 0.018 0.000 1.450 150 N HN 0.401 nan 8.380 nan 0.000 0.527 151 A N -0.356 122.480 122.820 0.027 0.000 2.459 151 A HA 0.655 4.988 4.320 0.022 0.000 0.296 151 A C 0.742 178.361 177.584 0.059 0.000 1.039 151 A CA -0.609 51.447 52.037 0.032 0.000 0.698 151 A CB 1.182 20.201 19.000 0.032 0.000 1.261 151 A HN 0.301 nan 8.150 nan 0.000 0.405 152 A N 1.286 124.150 122.820 0.074 0.000 1.933 152 A HA -0.007 4.326 4.320 0.022 0.000 0.218 152 A C 2.099 179.769 177.584 0.143 0.000 1.175 152 A CA 2.725 54.825 52.037 0.105 0.000 0.628 152 A CB -1.098 17.982 19.000 0.133 0.000 0.814 152 A HN 1.469 nan 8.150 nan 0.000 0.444 153 T N -0.866 113.796 114.554 0.180 0.000 2.821 153 T HA -0.145 4.218 4.350 0.022 0.000 0.267 153 T C 1.529 176.332 174.700 0.173 0.000 1.046 153 T CA 1.599 63.837 62.100 0.230 0.000 1.139 153 T CB -0.631 68.370 68.868 0.222 0.000 0.871 153 T HN 0.533 nan 8.240 nan 0.000 0.454 154 N N 1.511 120.295 118.700 0.140 0.000 2.216 154 N HA 0.095 4.848 4.740 0.022 0.000 0.183 154 N C 1.620 177.217 175.510 0.145 0.000 1.017 154 N CA 0.532 53.681 53.050 0.164 0.000 0.861 154 N CB -0.554 38.011 38.487 0.129 0.000 0.986 154 N HN 0.181 nan 8.380 nan 0.000 0.428 155 L N 0.926 122.196 121.223 0.078 0.000 2.042 155 L HA -0.086 4.267 4.340 0.022 0.000 0.210 155 L C 2.004 178.863 176.870 -0.019 0.000 1.076 155 L CA 1.573 56.429 54.840 0.026 0.000 0.749 155 L CB -0.888 41.180 42.059 0.015 0.000 0.893 155 L HN 0.199 nan 8.230 nan 0.000 0.432 156 A N -1.554 121.234 122.820 -0.054 0.000 1.898 156 A HA -0.269 4.064 4.320 0.022 0.000 0.216 156 A C 2.279 179.829 177.584 -0.057 0.000 1.181 156 A CA 1.606 53.524 52.037 -0.197 0.000 0.620 156 A CB -1.195 17.287 19.000 -0.864 0.000 0.819 156 A HN 0.647 nan 8.150 nan 0.000 0.442 157 Y N 0.995 121.247 120.300 -0.081 0.000 2.081 157 Y HA -0.230 4.332 4.550 0.020 0.000 0.280 157 Y C 2.607 178.493 175.900 -0.022 0.000 1.163 157 Y CA 1.563 59.658 58.100 -0.008 0.000 1.135 157 Y CB -0.815 37.647 38.460 0.003 0.000 0.970 157 Y HN 0.306 nan 8.280 nan 0.000 0.498 158 A N 0.553 123.238 122.820 -0.226 0.000 1.865 158 A HA -0.253 4.080 4.320 0.022 0.000 0.217 158 A C 2.374 179.788 177.584 -0.283 0.000 1.191 158 A CA 2.166 54.008 52.037 -0.324 0.000 0.623 158 A CB -0.953 17.968 19.000 -0.132 0.000 0.826 158 A HN 0.578 nan 8.150 nan 0.000 0.444 159 K N -1.621 118.648 120.400 -0.219 0.000 2.009 159 K HA -0.211 4.122 4.320 0.022 0.000 0.210 159 K C 1.818 178.207 176.600 -0.352 0.000 1.049 159 K CA 2.055 58.164 56.287 -0.297 0.000 0.929 159 K CB -0.399 31.879 32.500 -0.371 0.000 0.714 159 K HN 0.533 nan 8.250 nan 0.000 0.440 160 Y N 0.247 120.405 120.300 -0.237 0.000 2.373 160 Y HA -0.105 4.458 4.550 0.021 0.000 0.293 160 Y C 1.980 177.751 175.900 -0.215 0.000 1.129 160 Y CA 0.931 58.916 58.100 -0.192 0.000 1.226 160 Y CB 0.127 38.495 38.460 -0.153 0.000 1.000 160 Y HN 0.049 nan 8.280 nan 0.000 0.549 161 V N -3.285 116.513 119.914 -0.193 0.000 3.573 161 V HA 0.400 4.534 4.120 0.022 0.000 0.270 161 V C 1.574 177.491 176.094 -0.294 0.000 1.221 161 V CA 0.983 63.099 62.300 -0.307 0.000 1.163 161 V CB -0.426 31.113 31.823 -0.473 0.000 0.847 161 V HN 0.453 nan 8.190 nan 0.000 0.468 162 G N -0.647 108.004 108.800 -0.247 0.000 2.179 162 G HA2 -0.023 3.950 3.960 0.022 0.000 0.220 162 G HA3 -0.023 3.950 3.960 0.022 0.000 0.220 162 G C 0.377 175.162 174.900 -0.192 0.000 0.990 162 G CA 0.114 45.089 45.100 -0.209 0.000 0.646 162 G HN 1.491 nan 8.290 nan 0.000 0.517 163 A N -0.106 122.585 122.820 -0.214 0.000 2.259 163 A HA 0.798 5.131 4.320 0.022 0.000 0.278 163 A C 0.653 178.148 177.584 -0.149 0.000 1.107 163 A CA 0.657 52.589 52.037 -0.174 0.000 0.828 163 A CB 0.714 19.603 19.000 -0.185 0.000 1.111 163 A HN 1.024 nan 8.150 nan 0.000 0.498 164 S N 2.433 118.064 115.700 -0.115 0.000 2.532 164 S HA 0.494 4.977 4.470 0.022 0.000 0.318 164 S C -2.669 171.884 174.600 -0.079 0.000 1.083 164 S CA -0.928 57.215 58.200 -0.096 0.000 1.131 164 S CB 0.869 64.021 63.200 -0.080 0.000 0.973 164 S HN 0.582 nan 8.310 nan 0.000 0.468 165 P HA 0.343 nan 4.420 nan 0.000 0.278 165 P C -0.829 176.449 177.300 -0.037 0.000 1.238 165 P CA -0.460 62.608 63.100 -0.052 0.000 0.794 165 P CB 0.819 32.491 31.700 -0.048 0.000 0.955 166 T N 3.785 118.325 114.554 -0.024 0.000 2.864 166 T HA 0.386 4.749 4.350 0.022 0.000 0.299 166 T C -2.574 172.126 174.700 -0.001 0.000 1.011 166 T CA -1.450 60.641 62.100 -0.017 0.000 0.975 166 T CB 1.175 70.031 68.868 -0.021 0.000 0.962 166 T HN 0.332 nan 8.240 nan 0.000 0.448 167 P HA 0.470 nan 4.420 nan 0.000 0.279 167 P C -0.729 176.586 177.300 0.025 0.000 1.239 167 P CA -0.561 62.550 63.100 0.020 0.000 0.789 167 P CB 0.767 32.477 31.700 0.017 0.000 0.933 168 M N 0.406 120.032 119.600 0.043 0.000 2.643 168 M HA 0.706 5.199 4.480 0.022 0.000 0.276 168 M C -1.422 174.932 176.300 0.089 0.000 1.200 168 M CA -1.182 54.150 55.300 0.053 0.000 0.863 168 M CB 1.713 34.339 32.600 0.043 0.000 1.711 168 M HN 0.212 nan 8.290 nan 0.000 0.492 169 A N 1.157 124.037 122.820 0.099 0.000 2.466 169 A HA 0.370 4.703 4.320 0.022 0.000 0.238 169 A C 0.369 178.091 177.584 0.230 0.000 1.074 169 A CA -0.236 51.890 52.037 0.147 0.000 0.774 169 A CB -0.140 18.934 19.000 0.123 0.000 1.015 169 A HN 0.863 nan 8.150 nan 0.000 0.498 170 F N 2.196 122.201 119.950 0.090 0.000 2.154 170 F HA -0.227 4.311 4.527 0.018 0.000 0.301 170 F C 2.638 178.530 175.800 0.153 0.000 1.087 170 F CA 2.456 60.536 58.000 0.134 0.000 1.274 170 F CB -0.518 38.557 39.000 0.126 0.000 1.009 170 F HN 0.587 nan 8.300 nan 0.000 0.485 171 S N -0.845 114.948 115.700 0.154 0.000 2.442 171 S HA -0.136 4.347 4.470 0.022 0.000 0.236 171 S C 1.519 176.138 174.600 0.032 0.000 1.007 171 S CA 1.182 59.398 58.200 0.026 0.000 0.965 171 S CB -0.437 62.801 63.200 0.063 0.000 0.773 171 S HN 0.451 nan 8.310 nan 0.000 0.504 172 E N 0.918 121.158 120.200 0.067 0.000 2.474 172 E HA 0.203 4.566 4.350 0.022 0.000 0.194 172 E C 1.954 178.588 176.600 0.056 0.000 1.041 172 E CA 0.163 56.598 56.400 0.059 0.000 0.874 172 E CB -0.184 29.549 29.700 0.055 0.000 0.914 172 E HN 0.470 nan 8.360 nan 0.000 0.498 173 V N 0.652 120.604 119.914 0.062 0.000 2.358 173 V HA -0.255 3.878 4.120 0.022 0.000 0.246 173 V C 2.168 178.243 176.094 -0.032 0.000 1.047 173 V CA 1.580 63.867 62.300 -0.022 0.000 1.035 173 V CB -0.690 31.088 31.823 -0.075 0.000 0.658 173 V HN 0.237 nan 8.190 nan 0.000 0.452 174 Y N 0.439 120.767 120.300 0.047 0.000 2.128 174 Y HA -0.288 4.271 4.550 0.016 0.000 0.284 174 Y C 2.312 178.209 175.900 -0.004 0.000 1.154 174 Y CA 2.090 60.242 58.100 0.087 0.000 1.149 174 Y CB -0.101 38.441 38.460 0.135 0.000 0.976 174 Y HN 0.233 nan 8.280 nan 0.000 0.505 175 L N 0.454 121.804 121.223 0.211 0.000 2.056 175 L HA -0.071 4.282 4.340 0.022 0.000 0.207 175 L C 2.445 179.315 176.870 0.001 0.000 1.078 175 L CA 2.015 56.927 54.840 0.119 0.000 0.749 175 L CB -1.177 40.941 42.059 0.098 0.000 0.901 175 L HN 0.249 nan 8.230 nan 0.000 0.433 176 A N -0.360 122.446 122.820 -0.024 0.000 1.908 176 A HA -0.187 4.146 4.320 0.022 0.000 0.218 176 A C 2.227 179.748 177.584 -0.105 0.000 1.181 176 A CA 2.159 54.162 52.037 -0.057 0.000 0.627 176 A CB -0.909 18.057 19.000 -0.056 0.000 0.818 176 A HN 0.526 nan 8.150 nan 0.000 0.445 177 L N -1.247 119.870 121.223 -0.176 0.000 2.027 177 L HA -0.205 4.148 4.340 0.022 0.000 0.206 177 L C 2.882 179.632 176.870 -0.199 0.000 1.074 177 L CA 1.716 56.424 54.840 -0.220 0.000 0.745 177 L CB -0.666 41.189 42.059 -0.339 0.000 0.898 177 L HN 0.557 nan 8.230 nan 0.000 0.433 178 Q N 0.217 119.873 119.800 -0.240 0.000 2.096 178 Q HA -0.224 4.129 4.340 0.022 0.000 0.204 178 Q C 1.994 177.944 176.000 -0.083 0.000 0.982 178 Q CA 2.376 58.069 55.803 -0.184 0.000 0.850 178 Q CB -0.015 28.645 28.738 -0.130 0.000 0.901 178 Q HN 0.598 nan 8.270 nan 0.000 0.422 179 T N -2.306 112.212 114.554 -0.059 0.000 3.129 179 T HA 0.059 4.422 4.350 0.022 0.000 0.251 179 T C 0.480 175.158 174.700 -0.038 0.000 1.117 179 T CA 0.395 62.475 62.100 -0.033 0.000 1.034 179 T CB 0.005 68.863 68.868 -0.018 0.000 0.968 179 T HN 0.359 nan 8.240 nan 0.000 0.526 180 N N 0.654 119.322 118.700 -0.054 0.000 2.725 180 N HA -0.216 4.537 4.740 0.022 0.000 0.249 180 N C 1.076 176.561 175.510 -0.042 0.000 1.103 180 N CA 0.770 53.791 53.050 -0.048 0.000 0.707 180 N CB -1.414 37.053 38.487 -0.035 0.000 1.043 180 N HN 0.717 nan 8.380 nan 0.000 0.553 181 A N -0.585 122.210 122.820 -0.043 0.000 1.972 181 A HA 0.048 4.381 4.320 0.022 0.000 0.219 181 A C 1.224 178.783 177.584 -0.042 0.000 1.169 181 A CA 1.863 53.879 52.037 -0.036 0.000 0.635 181 A CB 0.124 19.106 19.000 -0.030 0.000 0.810 181 A HN 0.491 nan 8.150 nan 0.000 0.446 182 V N -4.805 115.076 119.914 -0.055 0.000 3.074 182 V HA 0.572 4.705 4.120 0.022 0.000 0.314 182 V C -0.211 175.845 176.094 -0.064 0.000 1.117 182 V CA -0.567 61.698 62.300 -0.058 0.000 1.014 182 V CB 1.725 33.509 31.823 -0.065 0.000 1.057 182 V HN 0.127 nan 8.190 nan 0.000 0.438 183 D N 1.071 121.436 120.400 -0.058 0.000 2.346 183 D HA 0.396 5.049 4.640 0.022 0.000 0.206 183 D C 0.705 176.975 176.300 -0.050 0.000 1.001 183 D CA 1.615 55.585 54.000 -0.050 0.000 0.871 183 D CB 1.193 41.966 40.800 -0.046 0.000 0.943 183 D HN 1.041 nan 8.370 nan 0.000 0.518 184 G N -0.074 108.688 108.800 -0.063 0.000 2.495 184 G HA2 0.478 4.451 3.960 0.022 0.000 0.294 184 G HA3 0.478 4.451 3.960 0.022 0.000 0.294 184 G C -1.775 173.078 174.900 -0.079 0.000 1.397 184 G CA -0.649 44.415 45.100 -0.060 0.000 0.790 184 G HN 0.085 nan 8.290 nan 0.000 0.486 185 Q N -1.484 118.277 119.800 -0.064 0.000 2.707 185 Q HA 0.759 5.112 4.340 0.022 0.000 0.307 185 Q C -1.552 174.484 176.000 0.060 0.000 0.934 185 Q CA -0.954 54.824 55.803 -0.042 0.000 0.753 185 Q CB 1.512 30.139 28.738 -0.185 0.000 1.478 185 Q HN 0.760 nan 8.270 nan 0.000 0.458 186 E N 0.079 120.352 120.200 0.123 0.000 2.290 186 E HA 0.795 5.158 4.350 0.022 0.000 0.274 186 E C -1.393 175.321 176.600 0.190 0.000 0.889 186 E CA -0.507 56.014 56.400 0.201 0.000 0.760 186 E CB 1.810 31.683 29.700 0.289 0.000 1.206 186 E HN 0.737 nan 8.360 nan 0.000 0.419 187 N N 1.345 120.145 118.700 0.167 0.000 3.322 187 N HA 0.377 5.130 4.740 0.022 0.000 0.233 187 N C -2.945 172.618 175.510 0.090 0.000 1.399 187 N CA -1.703 51.431 53.050 0.140 0.000 0.894 187 N CB 2.004 40.673 38.487 0.303 0.000 1.440 187 N HN 0.326 nan 8.380 nan 0.000 0.503 188 P HA 0.115 nan 4.420 nan 0.000 0.270 188 P C 0.622 178.011 177.300 0.149 0.000 1.223 188 P CA -0.204 62.930 63.100 0.056 0.000 0.785 188 P CB 0.617 32.327 31.700 0.016 0.000 0.923 189 L N 1.073 122.400 121.223 0.173 0.000 2.043 189 L HA -0.297 4.056 4.340 0.022 0.000 0.212 189 L C 2.350 179.393 176.870 0.289 0.000 1.075 189 L CA 2.295 57.312 54.840 0.294 0.000 0.752 189 L CB -1.230 41.028 42.059 0.332 0.000 0.891 189 L HN 0.442 nan 8.230 nan 0.000 0.432 190 A N -0.100 122.804 122.820 0.141 0.000 1.933 190 A HA -0.142 4.191 4.320 0.022 0.000 0.218 190 A C 2.514 180.130 177.584 0.053 0.000 1.175 190 A CA 1.767 53.796 52.037 -0.013 0.000 0.628 190 A CB -0.583 18.255 19.000 -0.269 0.000 0.814 190 A HN 0.433 nan 8.150 nan 0.000 0.444 191 A N -0.622 122.286 122.820 0.145 0.000 1.929 191 A HA 0.095 4.428 4.320 0.022 0.000 0.216 191 A C 2.164 179.800 177.584 0.087 0.000 1.176 191 A CA 1.447 53.579 52.037 0.159 0.000 0.628 191 A CB -0.802 18.352 19.000 0.257 0.000 0.816 191 A HN 0.367 nan 8.150 nan 0.000 0.444 192 V N 0.346 120.386 119.914 0.212 0.000 2.332 192 V HA -0.348 3.785 4.120 0.022 0.000 0.248 192 V C 2.721 179.027 176.094 0.353 0.000 1.055 192 V CA 2.418 64.866 62.300 0.247 0.000 1.038 192 V CB -0.853 31.068 31.823 0.164 0.000 0.651 192 V HN 0.788 nan 8.190 nan 0.000 0.450 193 Q N -0.035 120.049 119.800 0.474 0.000 2.016 193 Q HA -0.189 4.164 4.340 0.022 0.000 0.200 193 Q C 2.315 178.420 176.000 0.174 0.000 0.978 193 Q CA 1.939 57.997 55.803 0.425 0.000 0.833 193 Q CB -0.293 28.427 28.738 -0.029 0.000 0.895 193 Q HN 0.593 nan 8.270 nan 0.000 0.427 194 A N 0.690 123.511 122.820 0.002 0.000 1.908 194 A HA -0.184 4.149 4.320 0.022 0.000 0.218 194 A C 1.946 179.437 177.584 -0.156 0.000 1.181 194 A CA 1.490 53.483 52.037 -0.073 0.000 0.627 194 A CB -0.405 18.560 19.000 -0.059 0.000 0.818 194 A HN 0.444 nan 8.150 nan 0.000 0.445 195 Q N -0.875 118.724 119.800 -0.335 0.000 2.403 195 Q HA 0.056 4.409 4.340 0.022 0.000 0.203 195 Q C -0.290 175.466 176.000 -0.407 0.000 0.932 195 Q CA 0.429 55.880 55.803 -0.588 0.000 0.945 195 Q CB 0.102 27.978 28.738 -1.436 0.000 1.045 195 Q HN 0.704 nan 8.270 nan 0.000 0.511 196 K N -0.029 120.231 120.400 -0.234 0.000 3.071 196 K HA -0.184 4.149 4.320 0.022 0.000 0.265 196 K C 0.208 176.719 176.600 -0.149 0.000 1.060 196 K CA 0.285 56.373 56.287 -0.332 0.000 0.767 196 K CB -1.581 30.748 32.500 -0.285 0.000 1.241 196 K HN 0.105 nan 8.250 nan 0.000 0.486 197 F N -0.087 119.861 119.950 -0.003 0.000 2.269 197 F HA -0.180 4.356 4.527 0.017 0.000 0.301 197 F C 2.301 178.043 175.800 -0.096 0.000 1.082 197 F CA 1.502 59.466 58.000 -0.060 0.000 1.360 197 F CB -1.155 37.845 39.000 -0.001 0.000 1.041 197 F HN 0.391 nan 8.300 nan 0.000 0.512 198 Y N -0.099 120.327 120.300 0.209 0.000 2.465 198 Y HA -0.108 4.456 4.550 0.025 0.000 0.289 198 Y C 1.717 177.667 175.900 0.085 0.000 1.150 198 Y CA 0.932 59.098 58.100 0.110 0.000 1.293 198 Y CB -1.577 37.026 38.460 0.239 0.000 0.977 198 Y HN 0.161 nan 8.280 nan 0.000 0.556 199 E N 0.645 120.713 120.200 -0.221 0.000 2.274 199 E HA -0.062 4.301 4.350 0.022 0.000 0.194 199 E C 1.386 177.943 176.600 -0.071 0.000 0.996 199 E CA 1.441 57.786 56.400 -0.092 0.000 0.840 199 E CB 0.089 29.748 29.700 -0.069 0.000 0.772 199 E HN 0.595 nan 8.360 nan 0.000 0.491 200 V N -2.398 117.434 119.914 -0.136 0.000 3.252 200 V HA 0.244 4.377 4.120 0.022 0.000 0.320 200 V C -0.337 175.685 176.094 -0.120 0.000 1.459 200 V CA -0.502 61.684 62.300 -0.190 0.000 1.095 200 V CB 0.487 32.052 31.823 -0.430 0.000 0.997 200 V HN -0.080 nan 8.190 nan 0.000 0.469 201 Q N 0.638 120.407 119.800 -0.051 0.000 2.269 201 Q HA 0.461 4.814 4.340 0.022 0.000 0.263 201 Q C -0.445 175.539 176.000 -0.026 0.000 0.983 201 Q CA -0.140 55.654 55.803 -0.014 0.000 0.777 201 Q CB 2.619 31.354 28.738 -0.004 0.000 1.273 201 Q HN 0.380 nan 8.270 nan 0.000 0.440 202 K N 0.947 121.314 120.400 -0.055 0.000 2.418 202 K HA 0.161 4.494 4.320 0.022 0.000 0.195 202 K C -0.213 175.995 176.600 -0.654 0.000 1.035 202 K CA 0.872 56.960 56.287 -0.333 0.000 1.003 202 K CB 0.434 32.690 32.500 -0.406 0.000 0.793 202 K HN 0.252 nan 8.250 nan 0.000 0.494 203 F N 0.101 120.043 119.950 -0.014 0.000 2.576 203 F HA 0.473 5.012 4.527 0.020 0.000 0.313 203 F C -0.669 175.109 175.800 -0.037 0.000 1.078 203 F CA -1.114 56.877 58.000 -0.016 0.000 0.921 203 F CB 1.661 40.656 39.000 -0.008 0.000 1.232 203 F HN -0.301 nan 8.300 nan 0.000 0.459 204 L N 2.178 123.480 121.223 0.131 0.000 2.470 204 L HA 0.891 5.244 4.340 0.022 0.000 0.268 204 L C -1.381 175.509 176.870 0.033 0.000 0.964 204 L CA -0.455 54.408 54.840 0.037 0.000 0.839 204 L CB 1.652 43.668 42.059 -0.073 0.000 1.276 204 L HN 0.780 nan 8.230 nan 0.000 0.403 205 A N 5.676 128.513 122.820 0.028 0.000 2.318 205 A HA 0.682 5.016 4.320 0.022 0.000 0.324 205 A C -0.362 177.202 177.584 -0.033 0.000 1.170 205 A CA -0.675 51.355 52.037 -0.012 0.000 0.810 205 A CB 1.164 20.184 19.000 0.033 0.000 1.198 205 A HN 0.641 nan 8.150 nan 0.000 0.484 206 M N 3.917 123.450 119.600 -0.111 0.000 3.237 206 M HA 0.094 4.587 4.480 0.022 0.000 0.266 206 M C 1.367 177.646 176.300 -0.036 0.000 1.456 206 M CA 0.234 55.500 55.300 -0.057 0.000 1.593 206 M CB -1.081 31.468 32.600 -0.085 0.000 1.129 206 M HN 0.887 nan 8.290 nan 0.000 0.547 207 T N -2.223 112.334 114.554 0.004 0.000 3.043 207 T HA -0.015 4.348 4.350 0.022 0.000 0.263 207 T C 0.913 175.714 174.700 0.168 0.000 1.094 207 T CA 0.206 62.306 62.100 -0.002 0.000 1.127 207 T CB -0.137 68.796 68.868 0.110 0.000 0.905 207 T HN 0.602 nan 8.240 nan 0.000 0.490 208 N N 2.376 121.139 118.700 0.106 0.000 2.721 208 N HA -0.198 4.555 4.740 0.022 0.000 0.249 208 N C 0.626 176.101 175.510 -0.059 0.000 1.072 208 N CA 1.190 54.273 53.050 0.055 0.000 0.710 208 N CB -1.436 37.141 38.487 0.149 0.000 0.993 208 N HN 0.872 nan 8.380 nan 0.000 0.547 209 H N -1.134 117.755 119.070 -0.302 0.000 2.486 209 H HA 0.288 4.856 4.556 0.021 0.000 0.287 209 H C 0.715 175.657 175.328 -0.644 0.000 1.010 209 H CA 0.385 55.960 56.048 -0.790 0.000 1.324 209 H CB 0.728 29.959 29.762 -0.886 0.000 1.446 209 H HN 0.285 nan 8.280 nan 0.000 0.537 210 I N 1.275 121.425 120.570 -0.701 0.000 2.619 210 I HA 0.229 4.412 4.170 0.022 0.000 0.292 210 I C -1.245 174.717 176.117 -0.258 0.000 1.100 210 I CA -1.046 60.035 61.300 -0.364 0.000 1.043 210 I CB 3.506 41.337 38.000 -0.283 0.000 1.239 210 I HN -0.002 nan 8.210 nan 0.000 0.420 211 L N 6.462 127.628 121.223 -0.095 0.000 2.287 211 L HA 0.499 4.852 4.340 0.022 0.000 0.287 211 L C -0.839 176.038 176.870 0.012 0.000 1.022 211 L CA -0.318 54.527 54.840 0.008 0.000 0.814 211 L CB 0.580 42.704 42.059 0.107 0.000 1.217 211 L HN 0.510 nan 8.230 nan 0.000 0.420 212 N N 3.536 122.197 118.700 -0.065 0.000 2.426 212 N HA 0.219 4.972 4.740 0.022 0.000 0.275 212 N C -0.889 174.560 175.510 -0.103 0.000 1.019 212 N CA -0.520 52.458 53.050 -0.121 0.000 0.941 212 N CB 1.416 39.757 38.487 -0.243 0.000 1.123 212 N HN 0.633 nan 8.380 nan 0.000 0.486 213 D N 0.795 121.180 120.400 -0.025 0.000 2.511 213 D HA 0.357 5.010 4.640 0.022 0.000 0.276 213 D C -0.457 175.753 176.300 -0.151 0.000 1.220 213 D CA -0.299 53.698 54.000 -0.005 0.000 1.077 213 D CB 0.688 41.556 40.800 0.114 0.000 1.126 213 D HN 0.199 nan 8.370 nan 0.000 0.583 214 Q N -0.891 118.823 119.800 -0.143 0.000 2.280 214 Q HA 0.462 4.815 4.340 0.022 0.000 0.259 214 Q C -1.654 174.327 176.000 -0.032 0.000 0.964 214 Q CA -0.285 55.403 55.803 -0.191 0.000 0.844 214 Q CB 1.418 29.893 28.738 -0.439 0.000 1.334 214 Q HN 0.498 nan 8.270 nan 0.000 0.423 215 L N 3.822 125.093 121.223 0.080 0.000 2.295 215 L HA 0.512 4.865 4.340 0.022 0.000 0.285 215 L C -0.680 176.346 176.870 0.261 0.000 1.035 215 L CA -0.946 54.001 54.840 0.178 0.000 0.806 215 L CB 0.945 43.076 42.059 0.120 0.000 1.214 215 L HN 0.671 nan 8.230 nan 0.000 0.426 216 Y N 4.252 124.646 120.300 0.157 0.000 2.486 216 Y HA 0.371 4.936 4.550 0.024 0.000 0.348 216 Y C 0.095 175.976 175.900 -0.032 0.000 1.000 216 Y CA -0.253 57.876 58.100 0.049 0.000 1.253 216 Y CB 0.597 39.007 38.460 -0.083 0.000 1.140 216 Y HN 0.360 nan 8.280 nan 0.000 0.526 217 L N 4.573 125.801 121.223 0.009 0.000 2.346 217 L HA 0.692 5.045 4.340 0.022 0.000 0.274 217 L C -0.685 176.152 176.870 -0.055 0.000 1.007 217 L CA -1.130 53.699 54.840 -0.018 0.000 0.818 217 L CB 1.918 43.979 42.059 0.002 0.000 1.284 217 L HN 0.317 nan 8.230 nan 0.000 0.424 218 V N 1.714 121.558 119.914 -0.116 0.000 2.680 218 V HA 0.402 4.535 4.120 0.022 0.000 0.309 218 V C 0.126 176.069 176.094 -0.251 0.000 1.052 218 V CA -0.370 61.762 62.300 -0.280 0.000 0.908 218 V CB 2.318 33.982 31.823 -0.264 0.000 1.001 218 V HN 0.842 nan 8.190 nan 0.000 0.431 219 S N 4.696 120.225 115.700 -0.284 0.000 2.537 219 S HA 0.074 4.557 4.470 0.022 0.000 0.286 219 S C 1.211 175.750 174.600 -0.103 0.000 1.299 219 S CA -0.022 58.078 58.200 -0.168 0.000 1.067 219 S CB 0.223 63.322 63.200 -0.168 0.000 0.864 219 S HN 0.869 nan 8.310 nan 0.000 0.494 220 N N 3.745 122.410 118.700 -0.058 0.000 2.149 220 N HA -0.095 4.658 4.740 0.022 0.000 0.188 220 N C 1.496 177.016 175.510 0.015 0.000 1.019 220 N CA 1.116 54.167 53.050 0.002 0.000 0.857 220 N CB -0.273 38.212 38.487 -0.004 0.000 0.997 220 N HN 0.652 nan 8.380 nan 0.000 0.426 221 E N 0.049 120.240 120.200 -0.016 0.000 2.118 221 E HA -0.090 4.273 4.350 0.022 0.000 0.195 221 E C 1.669 178.266 176.600 -0.005 0.000 0.992 221 E CA 1.083 57.477 56.400 -0.010 0.000 0.804 221 E CB -0.434 29.253 29.700 -0.020 0.000 0.741 221 E HN 0.408 nan 8.360 nan 0.000 0.458 222 T N 0.156 114.692 114.554 -0.029 0.000 2.852 222 T HA -0.087 4.276 4.350 0.022 0.000 0.256 222 T C 1.709 176.418 174.700 0.015 0.000 1.038 222 T CA 0.641 62.722 62.100 -0.031 0.000 1.141 222 T CB -0.413 68.377 68.868 -0.130 0.000 0.869 222 T HN 0.139 nan 8.240 nan 0.000 0.439 223 Y N 3.107 123.338 120.300 -0.115 0.000 2.224 223 Y HA -0.144 4.419 4.550 0.022 0.000 0.289 223 Y C 2.357 178.225 175.900 -0.054 0.000 1.146 223 Y CA 1.360 59.412 58.100 -0.079 0.000 1.182 223 Y CB -0.238 38.187 38.460 -0.059 0.000 0.983 223 Y HN 0.212 nan 8.280 nan 0.000 0.524 224 K N 0.663 121.084 120.400 0.034 0.000 2.280 224 K HA -0.218 4.115 4.320 0.022 0.000 0.202 224 K C 1.603 178.171 176.600 -0.054 0.000 1.047 224 K CA 1.814 58.084 56.287 -0.029 0.000 0.942 224 K CB -0.575 31.931 32.500 0.010 0.000 0.739 224 K HN 0.622 nan 8.250 nan 0.000 0.457 225 E N 1.340 121.521 120.200 -0.032 0.000 2.435 225 E HA -0.015 4.348 4.350 0.022 0.000 0.195 225 E C 0.166 176.745 176.600 -0.034 0.000 1.029 225 E CA -0.112 56.292 56.400 0.007 0.000 0.865 225 E CB -0.054 29.694 29.700 0.080 0.000 0.833 225 E HN 0.288 nan 8.360 nan 0.000 0.510 226 L N 2.890 124.007 121.223 -0.176 0.000 2.319 226 L HA 0.329 4.682 4.340 0.022 0.000 0.280 226 L C -2.101 174.641 176.870 -0.213 0.000 1.099 226 L CA -2.290 52.371 54.840 -0.299 0.000 0.828 226 L CB 0.528 42.359 42.059 -0.379 0.000 1.150 226 L HN -0.094 nan 8.230 nan 0.000 0.442 227 P HA -0.096 nan 4.420 nan 0.000 0.269 227 P C 0.568 177.786 177.300 -0.137 0.000 1.211 227 P CA -0.113 62.928 63.100 -0.097 0.000 0.781 227 P CB 0.569 32.244 31.700 -0.041 0.000 0.877 228 E N 2.253 122.387 120.200 -0.111 0.000 2.160 228 E HA -0.255 4.108 4.350 0.022 0.000 0.195 228 E C 1.011 177.555 176.600 -0.093 0.000 0.991 228 E CA 1.693 58.022 56.400 -0.118 0.000 0.810 228 E CB -0.290 29.364 29.700 -0.077 0.000 0.742 228 E HN 0.523 nan 8.360 nan 0.000 0.466 229 D N 0.362 120.722 120.400 -0.067 0.000 2.178 229 D HA -0.183 4.470 4.640 0.022 0.000 0.202 229 D C 2.266 178.533 176.300 -0.055 0.000 0.974 229 D CA 0.626 54.598 54.000 -0.047 0.000 0.841 229 D CB -0.627 40.155 40.800 -0.030 0.000 0.953 229 D HN 0.311 nan 8.370 nan 0.000 0.478 230 L N -0.070 121.101 121.223 -0.087 0.000 2.179 230 L HA -0.071 4.282 4.340 0.022 0.000 0.208 230 L C 2.810 179.618 176.870 -0.104 0.000 1.096 230 L CA 0.596 55.373 54.840 -0.105 0.000 0.779 230 L CB -0.399 41.557 42.059 -0.172 0.000 0.922 230 L HN -0.043 nan 8.230 nan 0.000 0.443 231 Q N 0.317 120.010 119.800 -0.179 0.000 2.096 231 Q HA -0.286 4.067 4.340 0.022 0.000 0.204 231 Q C 2.186 178.201 176.000 0.026 0.000 0.982 231 Q CA 1.807 57.475 55.803 -0.225 0.000 0.850 231 Q CB -0.123 28.298 28.738 -0.528 0.000 0.901 231 Q HN 0.370 nan 8.270 nan 0.000 0.422 232 K N 0.463 120.863 120.400 0.000 0.000 2.057 232 K HA -0.121 4.212 4.320 0.022 0.000 0.206 232 K C 2.009 178.642 176.600 0.055 0.000 1.050 232 K CA 0.931 57.243 56.287 0.042 0.000 0.935 232 K CB 0.050 32.556 32.500 0.010 0.000 0.715 232 K HN 0.006 nan 8.250 nan 0.000 0.439 233 V N 0.903 120.833 119.914 0.026 0.000 2.282 233 V HA -0.271 3.862 4.120 0.022 0.000 0.249 233 V C 2.319 178.451 176.094 0.063 0.000 1.057 233 V CA 1.759 64.071 62.300 0.021 0.000 1.032 233 V CB -0.236 31.579 31.823 -0.014 0.000 0.645 233 V HN 0.192 nan 8.190 nan 0.000 0.447 234 V N -0.144 119.843 119.914 0.121 0.000 2.307 234 V HA -0.241 3.892 4.120 0.022 0.000 0.245 234 V C 2.429 178.717 176.094 0.323 0.000 1.045 234 V CA 2.290 64.736 62.300 0.244 0.000 1.024 234 V CB -0.640 31.413 31.823 0.383 0.000 0.651 234 V HN 0.563 nan 8.190 nan 0.000 0.449 235 K N 0.737 121.300 120.400 0.272 0.000 2.026 235 K HA -0.196 4.137 4.320 0.022 0.000 0.208 235 K C 1.742 178.414 176.600 0.121 0.000 1.048 235 K CA 2.045 58.448 56.287 0.193 0.000 0.929 235 K CB -0.603 32.010 32.500 0.188 0.000 0.713 235 K HN 0.413 nan 8.250 nan 0.000 0.439 236 D N 0.139 120.597 120.400 0.097 0.000 2.144 236 D HA -0.112 4.541 4.640 0.022 0.000 0.199 236 D C 1.775 178.116 176.300 0.069 0.000 0.984 236 D CA 1.520 55.554 54.000 0.057 0.000 0.834 236 D CB -0.374 40.449 40.800 0.038 0.000 0.955 236 D HN 0.378 nan 8.370 nan 0.000 0.465 237 A N 1.037 123.929 122.820 0.120 0.000 1.902 237 A HA -0.052 4.281 4.320 0.022 0.000 0.217 237 A C 2.321 180.063 177.584 0.263 0.000 1.181 237 A CA 2.166 54.312 52.037 0.181 0.000 0.623 237 A CB -0.684 18.390 19.000 0.123 0.000 0.818 237 A HN 0.235 nan 8.150 nan 0.000 0.443 238 A N -0.422 122.535 122.820 0.227 0.000 1.902 238 A HA -0.148 4.186 4.320 0.022 0.000 0.217 238 A C 1.961 179.346 177.584 -0.332 0.000 1.181 238 A CA 1.648 53.538 52.037 -0.244 0.000 0.623 238 A CB -0.396 18.472 19.000 -0.220 0.000 0.818 238 A HN 0.486 nan 8.150 nan 0.000 0.443 239 E N 0.351 120.477 120.200 -0.123 0.000 2.072 239 E HA -0.146 4.217 4.350 0.022 0.000 0.191 239 E C 1.685 178.245 176.600 -0.067 0.000 0.985 239 E CA 1.029 57.369 56.400 -0.101 0.000 0.801 239 E CB -0.420 29.250 29.700 -0.050 0.000 0.750 239 E HN 0.566 nan 8.360 nan 0.000 0.452 240 N N 1.072 119.758 118.700 -0.023 0.000 2.120 240 N HA -0.111 4.642 4.740 0.022 0.000 0.188 240 N C 1.779 177.317 175.510 0.046 0.000 1.024 240 N CA 1.386 54.446 53.050 0.016 0.000 0.852 240 N CB -0.337 38.164 38.487 0.024 0.000 1.003 240 N HN 0.130 nan 8.380 nan 0.000 0.424 241 A N 0.948 123.775 122.820 0.011 0.000 1.930 241 A HA 0.061 4.394 4.320 0.022 0.000 0.217 241 A C 2.358 180.011 177.584 0.116 0.000 1.175 241 A CA 1.800 53.898 52.037 0.101 0.000 0.627 241 A CB -0.763 18.289 19.000 0.086 0.000 0.815 241 A HN 0.308 nan 8.150 nan 0.000 0.443 242 A N -0.185 122.534 122.820 -0.170 0.000 1.902 242 A HA -0.154 4.179 4.320 0.022 0.000 0.217 242 A C 2.086 179.741 177.584 0.118 0.000 1.181 242 A CA 1.786 53.801 52.037 -0.037 0.000 0.623 242 A CB -0.354 18.567 19.000 -0.132 0.000 0.818 242 A HN 0.348 nan 8.150 nan 0.000 0.443 243 K N -1.214 119.248 120.400 0.103 0.000 2.057 243 K HA -0.167 4.166 4.320 0.022 0.000 0.207 243 K C 1.865 178.582 176.600 0.196 0.000 1.049 243 K CA 1.722 58.088 56.287 0.132 0.000 0.931 243 K CB -0.695 31.862 32.500 0.095 0.000 0.714 243 K HN 0.700 nan 8.250 nan 0.000 0.440 244 Y N 0.934 121.298 120.300 0.108 0.000 2.200 244 Y HA -0.216 4.347 4.550 0.021 0.000 0.290 244 Y C 2.476 178.486 175.900 0.183 0.000 1.137 244 Y CA 1.936 60.105 58.100 0.116 0.000 1.163 244 Y CB -0.611 37.905 38.460 0.094 0.000 0.988 244 Y HN 0.305 nan 8.280 nan 0.000 0.518 245 H N -0.968 118.117 119.070 0.026 0.000 2.290 245 H HA -0.165 4.404 4.556 0.021 0.000 0.298 245 H C 1.997 177.380 175.328 0.091 0.000 1.087 245 H CA 2.237 58.303 56.048 0.030 0.000 1.291 245 H CB -0.103 29.803 29.762 0.240 0.000 1.369 245 H HN 0.336 nan 8.280 nan 0.000 0.492 246 T N 0.276 114.998 114.554 0.280 0.000 2.684 246 T HA -0.188 4.175 4.350 0.022 0.000 0.267 246 T C 1.904 176.707 174.700 0.172 0.000 1.036 246 T CA 1.694 63.906 62.100 0.186 0.000 1.148 246 T CB -0.220 68.690 68.868 0.070 0.000 0.863 246 T HN 0.327 nan 8.240 nan 0.000 0.436 247 K N 0.630 121.079 120.400 0.082 0.000 2.097 247 K HA -0.004 4.329 4.320 0.022 0.000 0.206 247 K C 2.211 178.785 176.600 -0.044 0.000 1.049 247 K CA 0.962 57.267 56.287 0.029 0.000 0.933 247 K CB -0.295 32.221 32.500 0.026 0.000 0.717 247 K HN 0.282 nan 8.250 nan 0.000 0.442 248 L N -0.098 121.018 121.223 -0.177 0.000 2.012 248 L HA -0.196 4.157 4.340 0.022 0.000 0.210 248 L C 2.253 178.963 176.870 -0.267 0.000 1.073 248 L CA 1.424 56.076 54.840 -0.312 0.000 0.748 248 L CB -0.467 41.269 42.059 -0.539 0.000 0.891 248 L HN 0.166 nan 8.230 nan 0.000 0.431 249 F N -0.892 118.985 119.950 -0.122 0.000 2.146 249 F HA -0.189 4.350 4.527 0.020 0.000 0.298 249 F C 2.405 178.219 175.800 0.024 0.000 1.096 249 F CA 1.203 59.142 58.000 -0.102 0.000 1.275 249 F CB -0.710 38.154 39.000 -0.227 0.000 1.008 249 F HN -0.239 nan 8.300 nan 0.000 0.480 250 V N 0.128 120.206 119.914 0.273 0.000 2.287 250 V HA -0.319 3.814 4.120 0.022 0.000 0.248 250 V C 1.940 178.087 176.094 0.087 0.000 1.053 250 V CA 2.209 64.626 62.300 0.194 0.000 1.027 250 V CB -0.559 31.334 31.823 0.118 0.000 0.646 250 V HN 0.253 nan 8.190 nan 0.000 0.447 251 D N 0.512 120.925 120.400 0.023 0.000 2.144 251 D HA -0.092 4.561 4.640 0.022 0.000 0.200 251 D C 2.180 178.454 176.300 -0.044 0.000 0.978 251 D CA 1.566 55.555 54.000 -0.018 0.000 0.833 251 D CB -0.581 40.189 40.800 -0.049 0.000 0.961 251 D HN 0.487 nan 8.370 nan 0.000 0.470 252 G N 0.542 109.291 108.800 -0.085 0.000 2.448 252 G HA2 -0.212 3.761 3.960 0.022 0.000 0.218 252 G HA3 -0.212 3.761 3.960 0.022 0.000 0.218 252 G C 1.440 176.315 174.900 -0.042 0.000 1.135 252 G CA 0.190 45.215 45.100 -0.125 0.000 0.784 252 G HN 0.274 nan 8.290 nan 0.000 0.543 253 E N -0.126 120.096 120.200 0.037 0.000 2.268 253 E HA -0.066 4.297 4.350 0.022 0.000 0.195 253 E C 2.231 178.874 176.600 0.071 0.000 0.995 253 E CA 0.679 57.133 56.400 0.089 0.000 0.836 253 E CB 0.045 29.839 29.700 0.158 0.000 0.763 253 E HN 0.492 nan 8.360 nan 0.000 0.491 254 K N 0.740 121.165 120.400 0.042 0.000 2.067 254 K HA -0.113 4.220 4.320 0.022 0.000 0.203 254 K C 1.154 177.763 176.600 0.014 0.000 1.048 254 K CA 1.305 57.613 56.287 0.034 0.000 0.954 254 K CB 0.327 32.840 32.500 0.023 0.000 0.737 254 K HN -0.061 nan 8.250 nan 0.000 0.444 255 D N 0.538 120.925 120.400 -0.022 0.000 2.333 255 D HA -0.005 4.648 4.640 0.022 0.000 0.208 255 D C 1.766 178.019 176.300 -0.078 0.000 0.984 255 D CA 0.493 54.463 54.000 -0.050 0.000 0.873 255 D CB 0.338 41.087 40.800 -0.086 0.000 0.935 255 D HN 0.227 nan 8.370 nan 0.000 0.521 256 L N 0.174 121.336 121.223 -0.102 0.000 2.341 256 L HA -0.008 4.345 4.340 0.022 0.000 0.214 256 L C 2.316 179.105 176.870 -0.136 0.000 1.115 256 L CA 0.136 54.832 54.840 -0.240 0.000 0.820 256 L CB 0.156 42.047 42.059 -0.281 0.000 0.944 256 L HN -0.121 nan 8.230 nan 0.000 0.452 257 V N 0.244 120.198 119.914 0.067 0.000 2.343 257 V HA -0.308 3.825 4.120 0.022 0.000 0.247 257 V C 2.829 178.980 176.094 0.095 0.000 1.051 257 V CA 2.523 64.925 62.300 0.171 0.000 1.036 257 V CB -0.597 31.326 31.823 0.166 0.000 0.654 257 V HN 0.695 nan 8.190 nan 0.000 0.451 258 T N -1.754 112.822 114.554 0.037 0.000 2.821 258 T HA -0.258 4.105 4.350 0.022 0.000 0.267 258 T C 1.829 176.504 174.700 -0.041 0.000 1.046 258 T CA 1.793 63.898 62.100 0.008 0.000 1.139 258 T CB -0.615 68.256 68.868 0.005 0.000 0.871 258 T HN 0.432 nan 8.240 nan 0.000 0.454 259 F N 1.409 121.211 119.950 -0.247 0.000 2.069 259 F HA 0.000 4.540 4.527 0.020 0.000 0.298 259 F C 1.701 177.291 175.800 -0.351 0.000 1.113 259 F CA 1.332 59.109 58.000 -0.371 0.000 1.214 259 F CB -0.503 38.151 39.000 -0.575 0.000 0.978 259 F HN 0.130 nan 8.300 nan 0.000 0.474 260 F N 1.162 121.047 119.950 -0.107 0.000 2.186 260 F HA -0.088 4.452 4.527 0.022 0.000 0.299 260 F C 2.421 178.094 175.800 -0.212 0.000 1.090 260 F CA 1.459 59.329 58.000 -0.217 0.000 1.307 260 F CB -1.237 37.766 39.000 0.004 0.000 1.019 260 F HN 0.079 nan 8.300 nan 0.000 0.489 261 E N 0.179 120.400 120.200 0.035 0.000 2.118 261 E HA -0.260 4.103 4.350 0.022 0.000 0.195 261 E C 2.153 178.701 176.600 -0.088 0.000 0.992 261 E CA 1.262 57.653 56.400 -0.014 0.000 0.804 261 E CB -0.225 29.484 29.700 0.015 0.000 0.741 261 E HN 0.329 nan 8.360 nan 0.000 0.458 262 K N 0.576 120.878 120.400 -0.163 0.000 2.211 262 K HA -0.139 4.194 4.320 0.022 0.000 0.203 262 K C 1.628 178.093 176.600 -0.225 0.000 1.050 262 K CA 0.920 57.093 56.287 -0.190 0.000 0.945 262 K CB 0.274 32.637 32.500 -0.228 0.000 0.732 262 K HN -0.009 nan 8.250 nan 0.000 0.451 263 Q N -0.609 119.002 119.800 -0.315 0.000 2.365 263 Q HA 0.076 4.429 4.340 0.022 0.000 0.203 263 Q C 0.776 176.728 176.000 -0.081 0.000 0.929 263 Q CA 0.838 56.501 55.803 -0.233 0.000 0.948 263 Q CB 1.101 29.608 28.738 -0.384 0.000 1.043 263 Q HN 0.612 nan 8.270 nan 0.000 0.505 264 G N 0.125 108.875 108.800 -0.084 0.000 2.157 264 G HA2 -0.249 3.724 3.960 0.022 0.000 0.248 264 G HA3 -0.249 3.724 3.960 0.022 0.000 0.248 264 G C 0.216 175.057 174.900 -0.097 0.000 0.979 264 G CA 0.170 45.227 45.100 -0.071 0.000 0.650 264 G HN 0.240 nan 8.290 nan 0.000 0.529 265 V N 0.935 120.810 119.914 -0.065 0.000 2.555 265 V HA 0.493 4.626 4.120 0.022 0.000 0.286 265 V C 0.743 176.776 176.094 -0.103 0.000 1.044 265 V CA 0.010 62.249 62.300 -0.100 0.000 1.026 265 V CB 1.577 33.391 31.823 -0.016 0.000 0.981 265 V HN 0.431 nan 8.190 nan 0.000 0.480 266 K N 5.778 126.055 120.400 -0.206 0.000 2.227 266 K HA 0.428 4.761 4.320 0.022 0.000 0.280 266 K C -0.835 175.791 176.600 0.044 0.000 1.041 266 K CA -0.199 56.040 56.287 -0.080 0.000 0.905 266 K CB 0.537 32.967 32.500 -0.116 0.000 1.068 266 K HN 0.469 nan 8.250 nan 0.000 0.470 267 I N 4.682 125.296 120.570 0.072 0.000 2.377 267 I HA 0.264 4.447 4.170 0.022 0.000 0.293 267 I C 0.268 176.410 176.117 0.041 0.000 0.987 267 I CA -0.512 60.815 61.300 0.046 0.000 1.185 267 I CB 1.122 39.151 38.000 0.049 0.000 1.341 267 I HN 0.845 nan 8.210 nan 0.000 0.455 268 T N 2.329 116.862 114.554 -0.034 0.000 2.932 268 T HA 0.517 4.880 4.350 0.022 0.000 0.289 268 T C -0.256 174.283 174.700 -0.269 0.000 1.039 268 T CA -0.611 61.476 62.100 -0.021 0.000 1.024 268 T CB 1.996 70.902 68.868 0.063 0.000 1.090 268 T HN 0.543 nan 8.240 nan 0.000 0.496 269 H N 1.761 120.869 119.070 0.063 0.000 2.379 269 H HA 0.316 4.886 4.556 0.023 0.000 0.229 269 H C -2.369 172.981 175.328 0.036 0.000 1.423 269 H CA -1.276 54.798 56.048 0.043 0.000 1.375 269 H CB 0.500 30.289 29.762 0.044 0.000 1.592 269 H HN 0.583 nan 8.280 nan 0.000 0.507 270 P HA -0.059 nan 4.420 nan 0.000 0.269 270 P C 0.271 177.625 177.300 0.090 0.000 1.209 270 P CA -0.123 63.040 63.100 0.104 0.000 0.776 270 P CB 1.311 33.086 31.700 0.124 0.000 0.876 271 D N 1.679 122.160 120.400 0.135 0.000 2.434 271 D HA -0.012 4.641 4.640 0.022 0.000 0.252 271 D C 1.018 177.415 176.300 0.161 0.000 1.185 271 D CA 0.170 54.241 54.000 0.119 0.000 0.886 271 D CB 0.272 41.140 40.800 0.113 0.000 1.148 271 D HN 0.242 nan 8.370 nan 0.000 0.483 272 L N 3.654 124.917 121.223 0.068 0.000 2.554 272 L HA -0.035 4.318 4.340 0.022 0.000 0.226 272 L C 2.259 179.166 176.870 0.062 0.000 1.137 272 L CA -0.171 54.689 54.840 0.035 0.000 0.863 272 L CB -0.005 41.997 42.059 -0.095 0.000 0.985 272 L HN 0.334 nan 8.230 nan 0.000 0.451 273 V N 1.256 121.206 119.914 0.060 0.000 2.252 273 V HA -0.187 3.946 4.120 0.022 0.000 0.249 273 V C -0.124 175.999 176.094 0.050 0.000 1.056 273 V CA 2.194 64.512 62.300 0.030 0.000 1.022 273 V CB -1.504 30.337 31.823 0.030 0.000 0.641 273 V HN 0.384 nan 8.190 nan 0.000 0.445 274 P HA -0.085 nan 4.420 nan 0.000 0.225 274 P C 1.605 178.920 177.300 0.026 0.000 1.156 274 P CA 1.299 64.420 63.100 0.035 0.000 0.787 274 P CB -0.104 31.595 31.700 -0.002 0.000 0.802 275 F N 1.097 121.031 119.950 -0.026 0.000 2.102 275 F HA -0.128 4.412 4.527 0.021 0.000 0.298 275 F C 2.422 178.203 175.800 -0.030 0.000 1.105 275 F CA 1.514 59.533 58.000 0.032 0.000 1.239 275 F CB -0.654 38.419 39.000 0.122 0.000 0.991 275 F HN -0.164 nan 8.300 nan 0.000 0.474 276 K N -0.183 120.172 120.400 -0.075 0.000 2.057 276 K HA -0.220 4.113 4.320 0.022 0.000 0.207 276 K C 1.943 178.540 176.600 -0.005 0.000 1.049 276 K CA 1.604 57.794 56.287 -0.162 0.000 0.931 276 K CB -0.261 32.078 32.500 -0.267 0.000 0.714 276 K HN 0.054 nan 8.250 nan 0.000 0.440 277 E N 1.081 121.277 120.200 -0.006 0.000 2.153 277 E HA -0.164 4.199 4.350 0.022 0.000 0.194 277 E C 1.796 178.380 176.600 -0.025 0.000 0.988 277 E CA 1.746 58.142 56.400 -0.006 0.000 0.811 277 E CB -0.098 29.601 29.700 -0.003 0.000 0.746 277 E HN 0.260 nan 8.360 nan 0.000 0.466 278 S N -0.680 115.012 115.700 -0.013 0.000 2.447 278 S HA -0.107 4.376 4.470 0.022 0.000 0.233 278 S C 1.707 176.289 174.600 -0.029 0.000 1.006 278 S CA 0.933 59.130 58.200 -0.004 0.000 0.957 278 S CB -0.197 62.990 63.200 -0.021 0.000 0.773 278 S HN 0.199 nan 8.310 nan 0.000 0.507 279 M N 1.202 120.736 119.600 -0.111 0.000 2.558 279 M HA 0.200 4.693 4.480 0.022 0.000 0.255 279 M C 1.766 177.593 176.300 -0.789 0.000 1.113 279 M CA 0.639 55.700 55.300 -0.400 0.000 1.097 279 M CB -0.932 31.482 32.600 -0.310 0.000 1.426 279 M HN 0.400 nan 8.290 nan 0.000 0.488 280 K N 0.679 120.812 120.400 -0.445 0.000 2.063 280 K HA -0.146 4.187 4.320 0.022 0.000 0.208 280 K C -0.626 175.859 176.600 -0.192 0.000 1.048 280 K CA 1.369 57.478 56.287 -0.296 0.000 0.928 280 K CB -1.237 31.228 32.500 -0.057 0.000 0.713 280 K HN 0.258 nan 8.250 nan 0.000 0.442 281 P HA -0.167 nan 4.420 nan 0.000 0.221 281 P C 1.100 178.355 177.300 -0.075 0.000 1.150 281 P CA 1.042 64.134 63.100 -0.012 0.000 0.800 281 P CB -0.048 31.730 31.700 0.131 0.000 0.787 282 Y N 0.353 120.264 120.300 -0.649 0.000 2.200 282 Y HA -0.221 4.343 4.550 0.022 0.000 0.290 282 Y C 2.127 177.928 175.900 -0.165 0.000 1.137 282 Y CA 1.181 58.833 58.100 -0.746 0.000 1.163 282 Y CB -1.244 36.477 38.460 -1.232 0.000 0.988 282 Y HN -0.139 nan 8.280 nan 0.000 0.518 283 Y N -0.165 119.997 120.300 -0.231 0.000 2.224 283 Y HA -0.112 4.450 4.550 0.021 0.000 0.289 283 Y C 2.764 178.643 175.900 -0.035 0.000 1.146 283 Y CA 0.665 58.644 58.100 -0.203 0.000 1.182 283 Y CB -1.620 36.769 38.460 -0.118 0.000 0.983 283 Y HN 0.193 nan 8.280 nan 0.000 0.524 284 A N 0.041 122.939 122.820 0.130 0.000 1.902 284 A HA -0.225 4.108 4.320 0.022 0.000 0.217 284 A C 2.208 179.847 177.584 0.092 0.000 1.181 284 A CA 1.887 53.985 52.037 0.101 0.000 0.623 284 A CB -0.647 18.399 19.000 0.076 0.000 0.818 284 A HN 0.363 nan 8.150 nan 0.000 0.443 285 E N -0.600 119.669 120.200 0.116 0.000 2.077 285 E HA -0.188 4.175 4.350 0.022 0.000 0.193 285 E C 1.636 178.308 176.600 0.120 0.000 0.989 285 E CA 1.520 58.008 56.400 0.146 0.000 0.800 285 E CB -0.523 29.336 29.700 0.264 0.000 0.746 285 E HN 0.566 nan 8.360 nan 0.000 0.452 286 F N 0.022 119.929 119.950 -0.072 0.000 2.091 286 F HA -0.212 4.328 4.527 0.021 0.000 0.299 286 F C 1.968 177.731 175.800 -0.062 0.000 1.103 286 F CA 1.581 59.514 58.000 -0.110 0.000 1.228 286 F CB -0.436 38.399 39.000 -0.275 0.000 0.984 286 F HN -0.043 nan 8.300 nan 0.000 0.477 287 V N 0.850 120.704 119.914 -0.100 0.000 2.427 287 V HA -0.281 3.852 4.120 0.022 0.000 0.248 287 V C 2.503 178.496 176.094 -0.169 0.000 1.051 287 V CA 2.202 64.386 62.300 -0.192 0.000 1.048 287 V CB -0.725 31.090 31.823 -0.012 0.000 0.666 287 V HN 0.371 nan 8.190 nan 0.000 0.456 288 K N -0.561 119.792 120.400 -0.079 0.000 2.057 288 K HA -0.212 4.121 4.320 0.022 0.000 0.207 288 K C 2.269 178.823 176.600 -0.078 0.000 1.049 288 K CA 1.394 57.650 56.287 -0.051 0.000 0.931 288 K CB -0.036 32.465 32.500 0.000 0.000 0.714 288 K HN 0.349 nan 8.250 nan 0.000 0.440 289 Q N -0.291 119.451 119.800 -0.096 0.000 2.083 289 Q HA -0.072 4.281 4.340 0.022 0.000 0.198 289 Q C 2.038 177.949 176.000 -0.148 0.000 0.969 289 Q CA 1.961 57.713 55.803 -0.084 0.000 0.838 289 Q CB -0.089 28.631 28.738 -0.030 0.000 0.900 289 Q HN 0.566 nan 8.270 nan 0.000 0.436 290 T N -3.115 111.254 114.554 -0.309 0.000 3.060 290 T HA 0.387 4.750 4.350 0.022 0.000 0.249 290 T C 1.078 175.625 174.700 -0.255 0.000 1.079 290 T CA 0.523 62.420 62.100 -0.340 0.000 1.013 290 T CB 0.267 68.753 68.868 -0.636 0.000 0.975 290 T HN 0.399 nan 8.240 nan 0.000 0.518 291 G N 1.859 110.527 108.800 -0.219 0.000 2.575 291 G HA2 -0.334 3.639 3.960 0.022 0.000 0.267 291 G HA3 -0.334 3.639 3.960 0.022 0.000 0.267 291 G C 0.547 175.367 174.900 -0.133 0.000 1.264 291 G CA 0.398 45.416 45.100 -0.136 0.000 0.935 291 G HN 0.410 nan 8.290 nan 0.000 0.568 292 Q N -0.258 119.492 119.800 -0.082 0.000 2.170 292 Q HA -0.074 4.279 4.340 0.022 0.000 0.203 292 Q C 2.735 178.693 176.000 -0.071 0.000 0.976 292 Q CA 1.695 57.459 55.803 -0.065 0.000 0.858 292 Q CB -0.133 28.582 28.738 -0.038 0.000 0.907 292 Q HN 0.638 nan 8.270 nan 0.000 0.433 293 K N -0.112 120.248 120.400 -0.066 0.000 2.097 293 K HA -0.118 4.215 4.320 0.022 0.000 0.206 293 K C 2.103 178.637 176.600 -0.109 0.000 1.049 293 K CA 1.186 57.444 56.287 -0.049 0.000 0.933 293 K CB -0.232 32.270 32.500 0.002 0.000 0.717 293 K HN 0.264 nan 8.250 nan 0.000 0.442 294 G N 1.300 109.987 108.800 -0.188 0.000 2.394 294 G HA2 -0.235 3.738 3.960 0.022 0.000 0.215 294 G HA3 -0.235 3.738 3.960 0.022 0.000 0.215 294 G C 1.168 176.012 174.900 -0.093 0.000 1.165 294 G CA 0.488 45.431 45.100 -0.262 0.000 0.784 294 G HN 0.281 nan 8.290 nan 0.000 0.535 295 E N 0.350 120.482 120.200 -0.113 0.000 2.085 295 E HA -0.146 4.217 4.350 0.022 0.000 0.194 295 E C 2.672 179.228 176.600 -0.073 0.000 0.994 295 E CA 1.197 57.561 56.400 -0.060 0.000 0.801 295 E CB -0.162 29.502 29.700 -0.060 0.000 0.743 295 E HN 0.410 nan 8.360 nan 0.000 0.453 296 S N 0.196 115.844 115.700 -0.087 0.000 2.355 296 S HA -0.123 4.360 4.470 0.022 0.000 0.222 296 S C 2.102 176.611 174.600 -0.152 0.000 1.031 296 S CA 1.073 59.221 58.200 -0.086 0.000 0.993 296 S CB -0.121 63.046 63.200 -0.055 0.000 0.859 296 S HN 0.333 nan 8.310 nan 0.000 0.453 297 A N 1.377 124.031 122.820 -0.277 0.000 1.902 297 A HA -0.028 4.305 4.320 0.022 0.000 0.217 297 A C 2.144 179.484 177.584 -0.406 0.000 1.181 297 A CA 1.694 53.374 52.037 -0.594 0.000 0.623 297 A CB -0.937 17.376 19.000 -1.145 0.000 0.818 297 A HN 0.551 nan 8.150 nan 0.000 0.443 298 L N 0.068 121.141 121.223 -0.249 0.000 2.046 298 L HA -0.139 4.214 4.340 0.022 0.000 0.208 298 L C 2.339 179.108 176.870 -0.169 0.000 1.077 298 L CA 2.634 57.346 54.840 -0.213 0.000 0.747 298 L CB -0.594 41.393 42.059 -0.119 0.000 0.896 298 L HN 0.501 nan 8.230 nan 0.000 0.432 299 K N -0.970 119.356 120.400 -0.123 0.000 2.063 299 K HA -0.242 4.091 4.320 0.022 0.000 0.208 299 K C 2.060 178.610 176.600 -0.083 0.000 1.048 299 K CA 1.927 58.161 56.287 -0.089 0.000 0.928 299 K CB -0.152 32.310 32.500 -0.063 0.000 0.713 299 K HN 0.509 nan 8.250 nan 0.000 0.442 300 Q N 0.228 119.974 119.800 -0.091 0.000 2.084 300 Q HA -0.138 4.215 4.340 0.022 0.000 0.202 300 Q C 2.197 178.158 176.000 -0.065 0.000 0.978 300 Q CA 1.720 57.489 55.803 -0.056 0.000 0.844 300 Q CB -0.073 28.653 28.738 -0.021 0.000 0.898 300 Q HN 0.403 nan 8.270 nan 0.000 0.426 301 I N 0.612 121.110 120.570 -0.120 0.000 2.286 301 I HA -0.214 3.969 4.170 0.022 0.000 0.245 301 I C 1.886 177.945 176.117 -0.097 0.000 1.104 301 I CA 1.041 62.268 61.300 -0.122 0.000 1.397 301 I CB -0.131 37.740 38.000 -0.214 0.000 1.072 301 I HN 0.194 nan 8.210 nan 0.000 0.417 302 E N 0.930 121.064 120.200 -0.110 0.000 2.268 302 E HA -0.157 4.206 4.350 0.022 0.000 0.195 302 E C 2.116 178.684 176.600 -0.053 0.000 0.995 302 E CA 0.959 57.307 56.400 -0.087 0.000 0.836 302 E CB -0.081 29.558 29.700 -0.101 0.000 0.763 302 E HN 0.494 nan 8.360 nan 0.000 0.491 303 A N 0.977 123.770 122.820 -0.046 0.000 2.119 303 A HA 0.016 4.349 4.320 0.022 0.000 0.216 303 A C 1.151 178.725 177.584 -0.017 0.000 1.152 303 A CA 0.110 52.130 52.037 -0.027 0.000 0.708 303 A CB -0.175 18.811 19.000 -0.023 0.000 0.805 303 A HN 0.064 nan 8.150 nan 0.000 0.460 304 I N 1.456 122.015 120.570 -0.019 0.000 2.471 304 I HA 0.010 4.193 4.170 0.022 0.000 0.286 304 I C 0.235 176.352 176.117 0.000 0.000 1.079 304 I CA -0.495 60.800 61.300 -0.007 0.000 1.398 304 I CB 0.366 38.362 38.000 -0.007 0.000 1.403 304 I HN 0.142 nan 8.210 nan 0.000 0.530 305 N N 9.606 128.310 118.700 0.007 0.000 2.440 305 N HA 0.047 4.800 4.740 0.022 0.000 0.265 305 N C -1.461 174.070 175.510 0.035 0.000 1.239 305 N CA -1.390 51.674 53.050 0.023 0.000 0.909 305 N CB 0.997 39.496 38.487 0.020 0.000 1.066 305 N HN 0.363 nan 8.380 nan 0.000 0.474 306 P HA -0.028 nan 4.420 nan 0.000 0.236 306 P C -0.177 177.196 177.300 0.121 0.000 1.177 306 P CA 0.470 63.610 63.100 0.067 0.000 0.773 306 P CB 0.135 31.873 31.700 0.063 0.000 0.878 307 H N 2.364 121.434 119.070 0.001 0.000 2.690 307 H HA 0.087 4.656 4.556 0.022 0.000 0.314 307 H C 1.138 176.447 175.328 -0.031 0.000 1.069 307 H CA -0.733 55.304 56.048 -0.018 0.000 1.436 307 H CB 0.008 29.728 29.762 -0.069 0.000 1.462 307 H HN 0.133 nan 8.280 nan 0.000 0.511 308 H N 0.000 118.894 119.070 -0.293 0.000 2.539 308 H HA 0.000 4.569 4.556 0.022 0.000 0.296 308 H CA 0.000 55.868 56.048 -0.300 0.000 1.023 308 H CB 0.000 29.652 29.762 -0.183 0.000 1.292 308 H HN 0.000 nan 8.280 nan 0.000 0.496