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 3h4f_1_A DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHALA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLIGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.602 177.584 0.029 0.000 1.274 4 A CA 0.000 52.064 52.037 0.045 0.000 0.836 4 A CB 0.000 19.035 19.000 0.059 0.000 0.831 5 T N -0.777 113.785 114.554 0.014 0.000 2.813 5 T HA 0.547 4.899 4.350 0.003 0.000 0.297 5 T C 1.525 176.221 174.700 -0.006 0.000 1.036 5 T CA 0.556 62.658 62.100 0.004 0.000 1.044 5 T CB 1.109 69.977 68.868 -0.000 0.000 0.993 5 T HN 2.137 nan 8.240 nan 0.000 0.535 6 A N 1.780 124.594 122.820 -0.010 0.000 1.917 6 A HA 0.030 4.352 4.320 0.003 0.000 0.219 6 A C 2.669 180.233 177.584 -0.035 0.000 1.182 6 A CA 2.276 54.299 52.037 -0.023 0.000 0.633 6 A CB -1.595 17.395 19.000 -0.018 0.000 0.819 6 A HN 1.327 nan 8.150 nan 0.000 0.448 7 A N -0.712 122.092 122.820 -0.027 0.000 1.930 7 A HA -0.106 4.216 4.320 0.003 0.000 0.217 7 A C 1.916 179.478 177.584 -0.037 0.000 1.175 7 A CA 1.529 53.548 52.037 -0.031 0.000 0.627 7 A CB -0.447 18.540 19.000 -0.022 0.000 0.815 7 A HN 0.647 nan 8.150 nan 0.000 0.443 8 E N -0.151 120.031 120.200 -0.029 0.000 2.051 8 E HA -0.154 4.198 4.350 0.003 0.000 0.192 8 E C 1.859 178.429 176.600 -0.050 0.000 0.991 8 E CA 1.328 57.712 56.400 -0.027 0.000 0.799 8 E CB -0.306 29.390 29.700 -0.007 0.000 0.748 8 E HN 0.715 nan 8.360 nan 0.000 0.449 9 I N 1.190 121.717 120.570 -0.072 0.000 2.179 9 I HA -0.277 3.895 4.170 0.003 0.000 0.242 9 I C 2.581 178.591 176.117 -0.179 0.000 1.088 9 I CA 1.085 62.286 61.300 -0.164 0.000 1.357 9 I CB -0.409 37.480 38.000 -0.186 0.000 1.051 9 I HN 0.071 nan 8.210 nan 0.000 0.409 10 A N 0.720 123.467 122.820 -0.122 0.000 1.978 10 A HA -0.120 4.202 4.320 0.003 0.000 0.220 10 A C 2.425 179.954 177.584 -0.091 0.000 1.170 10 A CA 1.872 53.846 52.037 -0.105 0.000 0.636 10 A CB -0.715 18.241 19.000 -0.073 0.000 0.810 10 A HN 0.467 nan 8.150 nan 0.000 0.448 11 A N -0.818 121.956 122.820 -0.076 0.000 2.169 11 A HA 0.387 4.709 4.320 0.003 0.000 0.212 11 A C 0.926 178.472 177.584 -0.063 0.000 1.153 11 A CA -0.185 51.816 52.037 -0.060 0.000 0.756 11 A CB -0.395 18.579 19.000 -0.043 0.000 0.813 11 A HN 0.439 nan 8.150 nan 0.000 0.471 12 L N 1.736 122.910 121.223 -0.083 0.000 2.485 12 L HA 0.138 4.480 4.340 0.003 0.000 0.275 12 L C -1.883 174.944 176.870 -0.073 0.000 1.207 12 L CA -1.559 53.238 54.840 -0.073 0.000 0.855 12 L CB 0.066 42.068 42.059 -0.096 0.000 1.114 12 L HN 0.145 nan 8.230 nan 0.000 0.485 13 P HA 0.081 nan 4.420 nan 0.000 0.267 13 P C -0.898 176.362 177.300 -0.066 0.000 1.200 13 P CA -0.135 62.933 63.100 -0.053 0.000 0.772 13 P CB 0.568 32.244 31.700 -0.040 0.000 0.855 14 R N 1.498 121.954 120.500 -0.073 0.000 2.445 14 R HA 0.432 4.774 4.340 0.003 0.000 0.308 14 R C -0.102 176.144 176.300 -0.091 0.000 0.961 14 R CA -0.422 55.626 56.100 -0.088 0.000 0.862 14 R CB 1.238 31.485 30.300 -0.089 0.000 1.144 14 R HN 0.448 nan 8.270 nan 0.000 0.447 15 Q N 2.640 122.369 119.800 -0.118 0.000 2.290 15 Q HA 0.309 4.651 4.340 0.003 0.000 0.269 15 Q C -1.092 174.782 176.000 -0.209 0.000 1.016 15 Q CA -0.692 55.030 55.803 -0.134 0.000 0.754 15 Q CB 1.226 29.897 28.738 -0.111 0.000 1.247 15 Q HN 0.390 nan 8.270 nan 0.000 0.451 16 K N 2.130 122.419 120.400 -0.184 0.000 2.322 16 K HA 0.351 4.673 4.320 0.003 0.000 0.283 16 K C -0.831 175.610 176.600 -0.265 0.000 1.042 16 K CA -0.235 55.916 56.287 -0.226 0.000 0.958 16 K CB 1.318 33.735 32.500 -0.138 0.000 0.984 16 K HN 0.328 nan 8.250 nan 0.000 0.473 17 V N 3.058 122.720 119.914 -0.420 0.000 2.628 17 V HA 0.180 4.302 4.120 0.003 0.000 0.306 17 V C -0.289 175.674 176.094 -0.217 0.000 1.045 17 V CA -0.909 61.157 62.300 -0.391 0.000 0.905 17 V CB 1.828 33.234 31.823 -0.694 0.000 0.997 17 V HN 0.718 nan 8.190 nan 0.000 0.436 18 E N 3.666 123.809 120.200 -0.096 0.000 2.200 18 E HA 0.478 4.830 4.350 0.003 0.000 0.283 18 E C -0.976 175.670 176.600 0.077 0.000 1.015 18 E CA -0.418 55.987 56.400 0.009 0.000 0.819 18 E CB 1.631 31.347 29.700 0.026 0.000 1.081 18 E HN 0.454 nan 8.360 nan 0.000 0.397 19 L N 2.887 124.192 121.223 0.137 0.000 2.418 19 L HA 0.339 4.681 4.340 0.003 0.000 0.265 19 L C 0.114 177.101 176.870 0.195 0.000 1.143 19 L CA -0.626 54.337 54.840 0.206 0.000 0.809 19 L CB 0.812 42.991 42.059 0.200 0.000 1.124 19 L HN 0.343 nan 8.230 nan 0.000 0.456 20 V N -2.205 117.853 119.914 0.241 0.000 2.960 20 V HA 0.541 4.663 4.120 0.003 0.000 0.315 20 V C -0.748 175.487 176.094 0.234 0.000 1.087 20 V CA -1.040 61.386 62.300 0.210 0.000 0.982 20 V CB 1.972 33.921 31.823 0.210 0.000 1.039 20 V HN 0.541 nan 8.190 nan 0.000 0.437 21 D N 2.998 123.533 120.400 0.224 0.000 2.345 21 D HA 0.409 5.051 4.640 0.003 0.000 0.247 21 D C -2.529 173.946 176.300 0.293 0.000 1.108 21 D CA -1.193 52.946 54.000 0.230 0.000 0.894 21 D CB 1.074 41.988 40.800 0.191 0.000 1.203 21 D HN 0.515 nan 8.370 nan 0.000 0.430 22 P HA 0.052 nan 4.420 nan 0.000 0.267 22 P C -1.869 175.445 177.300 0.022 0.000 1.200 22 P CA -0.846 62.327 63.100 0.122 0.000 0.772 22 P CB 0.149 31.862 31.700 0.022 0.000 0.855 23 P HA 0.046 nan 4.420 nan 0.000 0.249 23 P C -0.222 176.993 177.300 -0.143 0.000 1.229 23 P CA 0.295 63.252 63.100 -0.237 0.000 0.788 23 P CB 0.086 31.546 31.700 -0.400 0.000 1.072 24 F N 0.098 120.150 119.950 0.171 0.000 2.440 24 F HA 0.253 4.782 4.527 0.003 0.000 0.323 24 F C 1.111 176.978 175.800 0.112 0.000 1.192 24 F CA -0.406 57.666 58.000 0.121 0.000 1.252 24 F CB 0.301 39.363 39.000 0.102 0.000 1.214 24 F HN -0.356 nan 8.300 nan 0.000 0.578 25 V N 0.463 120.530 119.914 0.254 0.000 2.709 25 V HA 0.202 4.324 4.120 0.003 0.000 0.308 25 V C -0.102 176.094 176.094 0.170 0.000 1.062 25 V CA -1.129 61.254 62.300 0.139 0.000 0.901 25 V CB 1.552 33.392 31.823 0.028 0.000 1.003 25 V HN 0.836 nan 8.190 nan 0.000 0.425 26 H N 2.799 122.003 119.070 0.223 0.000 2.836 26 H HA 0.443 5.001 4.556 0.003 0.000 0.368 26 H C 0.281 175.797 175.328 0.313 0.000 1.164 26 H CA 0.053 56.239 56.048 0.230 0.000 1.425 26 H CB 0.914 30.813 29.762 0.228 0.000 1.414 26 H HN 0.823 nan 8.280 nan 0.000 0.614 27 A N 3.466 126.511 122.820 0.374 0.000 2.567 27 A HA 0.127 4.449 4.320 0.003 0.000 0.240 27 A C 0.130 177.955 177.584 0.401 0.000 1.053 27 A CA 0.471 52.663 52.037 0.258 0.000 0.755 27 A CB -0.526 18.573 19.000 0.164 0.000 0.978 27 A HN 1.014 nan 8.150 nan 0.000 0.507 28 H N -0.033 119.118 119.070 0.135 0.000 3.014 28 H HA 0.666 5.224 4.556 0.004 0.000 0.337 28 H C -1.151 174.247 175.328 0.117 0.000 1.320 28 H CA -0.242 55.898 56.048 0.154 0.000 1.128 28 H CB 0.887 30.711 29.762 0.104 0.000 1.862 28 H HN 0.563 nan 8.280 nan 0.000 0.536 29 S N -0.225 115.594 115.700 0.198 0.000 2.525 29 S HA 0.162 4.634 4.470 0.003 0.000 0.290 29 S C 0.832 175.582 174.600 0.249 0.000 1.152 29 S CA -0.454 57.806 58.200 0.099 0.000 1.072 29 S CB 1.639 64.879 63.200 0.066 0.000 1.027 29 S HN 0.675 nan 8.310 nan 0.000 0.500 30 Q N 1.950 121.794 119.800 0.073 0.000 2.049 30 Q HA 0.045 4.387 4.340 0.003 0.000 0.198 30 Q C 0.164 176.278 176.000 0.190 0.000 0.971 30 Q CA 1.006 56.855 55.803 0.078 0.000 0.833 30 Q CB -0.025 28.579 28.738 -0.223 0.000 0.896 30 Q HN 0.572 nan 8.270 nan 0.000 0.434 31 V N 1.803 121.742 119.914 0.041 0.000 2.530 31 V HA 0.209 4.332 4.120 0.003 0.000 0.282 31 V C 0.144 176.142 176.094 -0.161 0.000 1.048 31 V CA -0.536 61.750 62.300 -0.022 0.000 0.997 31 V CB 0.828 32.616 31.823 -0.058 0.000 0.987 31 V HN 0.277 nan 8.190 nan 0.000 0.477 32 A N 4.890 127.454 122.820 -0.427 0.000 2.520 32 A HA 0.257 4.579 4.320 0.003 0.000 0.235 32 A C 0.315 177.713 177.584 -0.310 0.000 1.065 32 A CA -0.083 51.499 52.037 -0.759 0.000 0.764 32 A CB 0.022 18.648 19.000 -0.624 0.000 1.002 32 A HN 0.881 nan 8.150 nan 0.000 0.502 33 E N 0.996 121.053 120.200 -0.239 0.000 2.101 33 E HA 0.492 4.844 4.350 0.003 0.000 0.260 33 E C 0.520 177.067 176.600 -0.088 0.000 0.897 33 E CA 0.279 56.609 56.400 -0.116 0.000 0.744 33 E CB 1.061 30.720 29.700 -0.069 0.000 1.140 33 E HN 1.388 nan 8.360 nan 0.000 0.419 34 G N 2.352 111.108 108.800 -0.074 0.000 2.615 34 G HA2 -0.171 3.791 3.960 0.003 0.000 0.218 34 G HA3 -0.171 3.791 3.960 0.003 0.000 0.218 34 G C 0.315 175.185 174.900 -0.051 0.000 1.339 34 G CA -0.712 44.357 45.100 -0.052 0.000 0.884 34 G HN 0.685 nan 8.290 nan 0.000 0.559 35 G N -0.106 108.675 108.800 -0.031 0.000 2.535 35 G HA2 0.683 4.645 3.960 0.003 0.000 0.282 35 G HA3 0.683 4.645 3.960 0.003 0.000 0.282 35 G C -2.304 172.593 174.900 -0.006 0.000 1.350 35 G CA -0.262 44.827 45.100 -0.018 0.000 1.039 35 G HN 0.704 nan 8.290 nan 0.000 0.509 36 P HA 0.195 nan 4.420 nan 0.000 0.265 36 P C -0.549 176.791 177.300 0.067 0.000 1.193 36 P CA 0.438 63.572 63.100 0.056 0.000 0.765 36 P CB 0.563 32.321 31.700 0.096 0.000 0.823 37 K N 1.077 121.525 120.400 0.080 0.000 2.328 37 K HA 0.517 4.839 4.320 0.003 0.000 0.246 37 K C -1.071 175.578 176.600 0.083 0.000 0.955 37 K CA -1.083 55.233 56.287 0.048 0.000 0.817 37 K CB 1.961 34.470 32.500 0.014 0.000 1.208 37 K HN 0.031 nan 8.250 nan 0.000 0.432 38 V N 2.973 122.888 119.914 0.001 0.000 2.339 38 V HA 0.126 4.248 4.120 0.003 0.000 0.261 38 V C -0.347 175.697 176.094 -0.084 0.000 1.058 38 V CA -0.766 61.515 62.300 -0.031 0.000 0.897 38 V CB 0.862 32.611 31.823 -0.123 0.000 1.052 38 V HN 0.430 nan 8.190 nan 0.000 0.480 39 V N 5.403 125.261 119.914 -0.094 0.000 2.432 39 V HA 0.277 4.399 4.120 0.003 0.000 0.271 39 V C 0.346 176.249 176.094 -0.318 0.000 1.046 39 V CA -0.496 61.673 62.300 -0.219 0.000 0.945 39 V CB 0.842 32.572 31.823 -0.154 0.000 0.992 39 V HN 0.873 nan 8.190 nan 0.000 0.471 40 E N 4.629 124.575 120.200 -0.424 0.000 2.175 40 E HA 0.636 4.988 4.350 0.003 0.000 0.278 40 E C -1.306 174.978 176.600 -0.526 0.000 0.969 40 E CA -0.248 55.956 56.400 -0.327 0.000 0.796 40 E CB 1.652 31.235 29.700 -0.194 0.000 1.104 40 E HN 0.551 nan 8.360 nan 0.000 0.395 41 F N 0.493 120.398 119.950 -0.074 0.000 2.576 41 F HA 0.430 4.958 4.527 0.003 0.000 0.313 41 F C 0.075 175.858 175.800 -0.028 0.000 1.078 41 F CA -0.748 57.214 58.000 -0.063 0.000 0.921 41 F CB 2.516 41.476 39.000 -0.067 0.000 1.232 41 F HN 0.180 nan 8.300 nan 0.000 0.459 42 T N 3.601 118.269 114.554 0.190 0.000 2.848 42 T HA 0.651 5.003 4.350 0.003 0.000 0.285 42 T C -0.638 174.140 174.700 0.129 0.000 0.995 42 T CA -0.649 61.526 62.100 0.125 0.000 0.970 42 T CB 1.270 70.183 68.868 0.076 0.000 0.976 42 T HN 0.401 nan 8.240 nan 0.000 0.441 43 M N 2.791 122.462 119.600 0.118 0.000 2.393 43 M HA 0.504 4.986 4.480 0.003 0.000 0.299 43 M C -1.111 175.264 176.300 0.125 0.000 1.103 43 M CA -1.001 54.376 55.300 0.129 0.000 0.910 43 M CB 2.528 35.215 32.600 0.145 0.000 1.659 43 M HN 0.251 nan 8.290 nan 0.000 0.445 44 V N 4.006 123.984 119.914 0.106 0.000 2.427 44 V HA 0.456 4.578 4.120 0.003 0.000 0.286 44 V C -0.054 176.073 176.094 0.054 0.000 1.034 44 V CA -0.661 61.684 62.300 0.074 0.000 0.893 44 V CB 1.720 33.576 31.823 0.056 0.000 0.982 44 V HN 0.694 nan 8.190 nan 0.000 0.452 45 I N 4.268 124.839 120.570 0.001 0.000 2.416 45 I HA 0.277 4.449 4.170 0.003 0.000 0.288 45 I C 0.388 176.444 176.117 -0.102 0.000 1.051 45 I CA 0.205 61.430 61.300 -0.125 0.000 1.375 45 I CB 0.603 38.429 38.000 -0.289 0.000 1.407 45 I HN 0.648 nan 8.210 nan 0.000 0.516 46 E N 6.132 126.265 120.200 -0.112 0.000 2.187 46 E HA 0.357 4.709 4.350 0.003 0.000 0.268 46 E C -1.098 175.447 176.600 -0.091 0.000 0.896 46 E CA -0.705 55.656 56.400 -0.065 0.000 0.766 46 E CB 1.680 31.366 29.700 -0.024 0.000 1.142 46 E HN 0.494 nan 8.360 nan 0.000 0.408 47 E N 3.603 123.780 120.200 -0.039 0.000 2.109 47 E HA 0.269 4.621 4.350 0.003 0.000 0.278 47 E C -0.728 175.884 176.600 0.021 0.000 0.954 47 E CA -0.513 55.883 56.400 -0.007 0.000 0.779 47 E CB 1.054 30.785 29.700 0.051 0.000 1.093 47 E HN 0.343 nan 8.360 nan 0.000 0.401 48 K N 1.483 121.885 120.400 0.004 0.000 2.568 48 K HA 0.404 4.726 4.320 0.003 0.000 0.273 48 K C -1.005 175.541 176.600 -0.090 0.000 0.951 48 K CA -1.112 55.165 56.287 -0.018 0.000 0.854 48 K CB 1.585 34.070 32.500 -0.025 0.000 1.424 48 K HN 0.044 nan 8.250 nan 0.000 0.427 49 K N 2.448 122.750 120.400 -0.163 0.000 2.379 49 K HA 0.253 4.575 4.320 0.003 0.000 0.284 49 K C 0.016 176.504 176.600 -0.185 0.000 1.044 49 K CA -0.260 55.859 56.287 -0.280 0.000 0.974 49 K CB 0.184 32.492 32.500 -0.321 0.000 0.962 49 K HN 0.584 nan 8.250 nan 0.000 0.474 50 I N -0.827 119.618 120.570 -0.208 0.000 2.646 50 I HA 0.423 4.595 4.170 0.003 0.000 0.299 50 I C -0.454 175.530 176.117 -0.221 0.000 1.036 50 I CA -1.340 59.855 61.300 -0.175 0.000 1.074 50 I CB 1.797 39.710 38.000 -0.145 0.000 1.258 50 I HN 0.064 nan 8.210 nan 0.000 0.430 51 V N 5.737 125.546 119.914 -0.176 0.000 2.465 51 V HA 0.265 4.387 4.120 0.003 0.000 0.279 51 V C 0.922 176.890 176.094 -0.210 0.000 1.045 51 V CA -0.263 61.923 62.300 -0.190 0.000 0.938 51 V CB 1.426 33.174 31.823 -0.125 0.000 0.986 51 V HN 0.852 nan 8.190 nan 0.000 0.467 52 I N 0.272 120.664 120.570 -0.297 0.000 4.139 52 I HA 0.463 4.635 4.170 0.003 0.000 0.335 52 I C 0.119 176.118 176.117 -0.197 0.000 1.327 52 I CA -0.116 60.999 61.300 -0.308 0.000 1.112 52 I CB 0.613 38.258 38.000 -0.591 0.000 1.058 52 I HN 0.668 nan 8.210 nan 0.000 0.396 53 D N -0.409 119.902 120.400 -0.148 0.000 2.664 53 D HA 0.114 4.756 4.640 0.003 0.000 0.292 53 D C 0.003 176.285 176.300 -0.029 0.000 1.214 53 D CA -0.266 53.709 54.000 -0.042 0.000 0.932 53 D CB 0.412 41.245 40.800 0.056 0.000 1.420 53 D HN 0.026 nan 8.370 nan 0.000 0.471 54 D N -0.933 119.466 120.400 -0.001 0.000 2.378 54 D HA 0.075 4.717 4.640 0.003 0.000 0.227 54 D C 0.986 177.292 176.300 0.010 0.000 1.012 54 D CA 0.543 54.544 54.000 0.002 0.000 0.905 54 D CB -0.302 40.503 40.800 0.008 0.000 0.895 54 D HN 0.442 nan 8.370 nan 0.000 0.532 55 A N -0.477 122.356 122.820 0.022 0.000 2.465 55 A HA 0.616 4.938 4.320 0.003 0.000 0.255 55 A C 1.745 179.342 177.584 0.022 0.000 1.274 55 A CA 0.126 52.186 52.037 0.038 0.000 0.920 55 A CB -0.338 18.715 19.000 0.089 0.000 1.033 55 A HN 0.455 nan 8.150 nan 0.000 0.516 56 G N -0.319 108.472 108.800 -0.015 0.000 2.155 56 G HA2 -0.249 3.713 3.960 0.003 0.000 0.257 56 G HA3 -0.249 3.713 3.960 0.003 0.000 0.257 56 G C 0.351 175.212 174.900 -0.065 0.000 0.983 56 G CA 0.467 45.544 45.100 -0.038 0.000 0.676 56 G HN 0.647 nan 8.290 nan 0.000 0.528 57 T N 1.140 115.638 114.554 -0.094 0.000 2.902 57 T HA 0.393 4.745 4.350 0.003 0.000 0.301 57 T C 0.385 174.927 174.700 -0.264 0.000 1.012 57 T CA 0.530 62.520 62.100 -0.183 0.000 1.151 57 T CB 1.277 69.919 68.868 -0.376 0.000 0.946 57 T HN 0.453 nan 8.240 nan 0.000 0.542 58 E N 1.476 121.547 120.200 -0.215 0.000 2.202 58 E HA 0.596 4.948 4.350 0.003 0.000 0.272 58 E C -0.929 175.509 176.600 -0.270 0.000 0.951 58 E CA -0.821 55.438 56.400 -0.236 0.000 0.813 58 E CB 1.794 31.398 29.700 -0.160 0.000 1.151 58 E HN 0.263 nan 8.360 nan 0.000 0.398 59 V N 2.461 122.168 119.914 -0.345 0.000 2.709 59 V HA 0.122 4.244 4.120 0.003 0.000 0.308 59 V C -0.526 175.427 176.094 -0.236 0.000 1.062 59 V CA -0.836 61.284 62.300 -0.300 0.000 0.901 59 V CB 1.855 33.309 31.823 -0.614 0.000 1.003 59 V HN 0.709 nan 8.190 nan 0.000 0.425 60 H N 3.551 122.581 119.070 -0.066 0.000 3.205 60 H HA 0.323 4.881 4.556 0.003 0.000 0.262 60 H C 0.575 175.846 175.328 -0.095 0.000 1.333 60 H CA 0.206 56.224 56.048 -0.050 0.000 1.499 60 H CB 0.701 30.466 29.762 0.006 0.000 1.609 60 H HN 0.792 nan 8.280 nan 0.000 0.498 61 A N 4.744 127.536 122.820 -0.047 0.000 2.477 61 A HA 0.270 4.592 4.320 0.003 0.000 0.246 61 A C 0.347 177.888 177.584 -0.072 0.000 1.078 61 A CA -0.281 51.734 52.037 -0.036 0.000 0.770 61 A CB 0.203 19.186 19.000 -0.027 0.000 1.011 61 A HN 0.708 nan 8.150 nan 0.000 0.494 62 L N 2.305 123.451 121.223 -0.129 0.000 2.324 62 L HA 0.597 4.939 4.340 0.003 0.000 0.274 62 L C 0.188 176.903 176.870 -0.257 0.000 1.012 62 L CA -0.199 54.508 54.840 -0.223 0.000 0.859 62 L CB 1.351 43.239 42.059 -0.285 0.000 1.224 62 L HN 0.742 nan 8.230 nan 0.000 0.429 63 A N 3.292 125.959 122.820 -0.256 0.000 2.340 63 A HA 0.672 4.994 4.320 0.003 0.000 0.297 63 A C -0.720 176.787 177.584 -0.130 0.000 1.195 63 A CA -0.436 51.519 52.037 -0.137 0.000 0.769 63 A CB 0.376 19.355 19.000 -0.035 0.000 1.163 63 A HN 0.444 nan 8.150 nan 0.000 0.472 64 F N 2.288 122.242 119.950 0.007 0.000 2.590 64 F HA 0.080 4.609 4.527 0.003 0.000 0.389 64 F C 1.479 177.314 175.800 0.058 0.000 1.049 64 F CA 1.499 59.525 58.000 0.042 0.000 1.199 64 F CB 0.076 39.165 39.000 0.149 0.000 1.058 64 F HN 0.843 nan 8.300 nan 0.000 0.556 65 N N 1.991 120.824 118.700 0.221 0.000 2.778 65 N HA -0.224 4.518 4.740 0.003 0.000 0.249 65 N C 0.977 176.554 175.510 0.111 0.000 1.069 65 N CA 1.424 54.568 53.050 0.156 0.000 0.831 65 N CB -1.103 37.490 38.487 0.178 0.000 1.142 65 N HN 1.138 nan 8.380 nan 0.000 0.573 66 G N -2.457 106.390 108.800 0.078 0.000 2.159 66 G HA2 -0.280 3.682 3.960 0.003 0.000 0.256 66 G HA3 -0.280 3.682 3.960 0.003 0.000 0.256 66 G C 0.093 175.028 174.900 0.058 0.000 0.977 66 G CA 1.345 46.473 45.100 0.047 0.000 0.652 66 G HN 1.366 nan 8.290 nan 0.000 0.531 67 T N -2.722 111.887 114.554 0.092 0.000 2.907 67 T HA 0.719 5.071 4.350 0.003 0.000 0.292 67 T C -0.649 174.108 174.700 0.095 0.000 1.043 67 T CA -0.543 61.611 62.100 0.091 0.000 1.003 67 T CB 3.010 71.944 68.868 0.110 0.000 1.084 67 T HN 0.838 nan 8.240 nan 0.000 0.483 68 V N 4.059 124.014 119.914 0.069 0.000 2.376 68 V HA 0.480 4.602 4.120 0.003 0.000 0.287 68 V C -2.102 173.992 176.094 -0.001 0.000 1.015 68 V CA -1.844 60.487 62.300 0.051 0.000 0.834 68 V CB 1.287 33.162 31.823 0.086 0.000 1.001 68 V HN 0.838 nan 8.190 nan 0.000 0.428 69 P HA 0.235 nan 4.420 nan 0.000 0.276 69 P C 0.384 177.760 177.300 0.126 0.000 1.261 69 P CA 0.007 63.111 63.100 0.006 0.000 0.800 69 P CB 1.000 32.657 31.700 -0.071 0.000 1.066 70 G N 0.950 109.865 108.800 0.191 0.000 2.614 70 G HA2 0.242 4.204 3.960 0.003 0.000 0.239 70 G HA3 0.242 4.204 3.960 0.003 0.000 0.239 70 G C -2.242 172.845 174.900 0.312 0.000 1.240 70 G CA -0.800 44.486 45.100 0.310 0.000 0.842 70 G HN 0.427 nan 8.290 nan 0.000 0.584 71 P HA 0.099 nan 4.420 nan 0.000 0.272 71 P C -0.299 177.108 177.300 0.177 0.000 1.223 71 P CA -0.586 62.669 63.100 0.258 0.000 0.784 71 P CB 1.091 32.915 31.700 0.206 0.000 0.923 72 L N 2.881 124.150 121.223 0.076 0.000 2.361 72 L HA 0.209 4.551 4.340 0.003 0.000 0.278 72 L C 0.339 177.189 176.870 -0.034 0.000 1.113 72 L CA 0.402 55.159 54.840 -0.138 0.000 0.849 72 L CB -0.318 41.578 42.059 -0.271 0.000 1.155 72 L HN 0.303 nan 8.230 nan 0.000 0.452 73 M N 5.019 124.543 119.600 -0.126 0.000 2.238 73 M HA 0.443 4.925 4.480 0.003 0.000 0.350 73 M C -0.980 175.299 176.300 -0.036 0.000 1.138 73 M CA -0.599 54.538 55.300 -0.272 0.000 1.040 73 M CB 1.696 33.764 32.600 -0.888 0.000 1.639 73 M HN 0.251 nan 8.290 nan 0.000 0.451 74 V N 4.652 124.732 119.914 0.276 0.000 2.444 74 V HA 0.683 4.805 4.120 0.003 0.000 0.294 74 V C -0.285 175.923 176.094 0.190 0.000 1.022 74 V CA -0.673 61.648 62.300 0.035 0.000 0.850 74 V CB 1.633 33.209 31.823 -0.412 0.000 0.992 74 V HN 0.753 nan 8.190 nan 0.000 0.426 75 V N 2.016 121.952 119.914 0.037 0.000 3.156 75 V HA 0.745 4.867 4.120 0.003 0.000 0.310 75 V C -0.978 175.041 176.094 -0.125 0.000 1.234 75 V CA -0.876 61.455 62.300 0.052 0.000 1.065 75 V CB 2.295 34.153 31.823 0.059 0.000 1.088 75 V HN 0.809 nan 8.190 nan 0.000 0.451 76 H N -0.203 118.898 119.070 0.051 0.000 2.616 76 H HA 0.559 5.117 4.556 0.003 0.000 0.353 76 H C -0.175 175.161 175.328 0.013 0.000 1.170 76 H CA -0.263 55.812 56.048 0.046 0.000 1.212 76 H CB 1.284 31.069 29.762 0.040 0.000 1.653 76 H HN 0.906 nan 8.280 nan 0.000 0.537 77 Q N 1.299 121.187 119.800 0.147 0.000 2.286 77 Q HA -0.091 4.251 4.340 0.003 0.000 0.290 77 Q C -0.377 175.632 176.000 0.015 0.000 1.049 77 Q CA 0.541 56.384 55.803 0.067 0.000 0.923 77 Q CB 0.163 28.954 28.738 0.088 0.000 1.183 77 Q HN 0.742 nan 8.270 nan 0.000 0.383 78 D N 1.517 121.872 120.400 -0.075 0.000 2.911 78 D HA -0.168 4.474 4.640 0.003 0.000 0.199 78 D C -0.759 175.422 176.300 -0.198 0.000 1.041 78 D CA 1.165 55.071 54.000 -0.156 0.000 1.013 78 D CB -0.676 40.078 40.800 -0.077 0.000 1.093 78 D HN 0.623 nan 8.370 nan 0.000 0.431 79 D N -0.551 119.781 120.400 -0.113 0.000 2.354 79 D HA 0.171 4.813 4.640 0.003 0.000 0.238 79 D C 0.469 176.594 176.300 -0.292 0.000 1.250 79 D CA 0.443 54.402 54.000 -0.068 0.000 0.911 79 D CB 0.206 41.010 40.800 0.007 0.000 1.163 79 D HN 0.075 nan 8.370 nan 0.000 0.456 80 Y N -0.166 120.032 120.300 -0.169 0.000 2.387 80 Y HA 0.409 4.961 4.550 0.003 0.000 0.336 80 Y C 0.226 175.908 175.900 -0.363 0.000 1.067 80 Y CA -0.839 57.089 58.100 -0.286 0.000 1.114 80 Y CB 1.199 39.535 38.460 -0.207 0.000 1.208 80 Y HN 0.119 nan 8.280 nan 0.000 0.458 81 L N 3.179 124.071 121.223 -0.552 0.000 2.272 81 L HA 0.455 4.798 4.340 0.003 0.000 0.289 81 L C -0.591 176.048 176.870 -0.385 0.000 1.032 81 L CA -0.340 54.189 54.840 -0.519 0.000 0.810 81 L CB 0.860 42.353 42.059 -0.944 0.000 1.205 81 L HN 0.716 nan 8.230 nan 0.000 0.422 82 E N 5.770 125.894 120.200 -0.127 0.000 2.141 82 E HA 0.302 4.654 4.350 0.003 0.000 0.259 82 E C -1.560 175.063 176.600 0.038 0.000 0.883 82 E CA -0.510 55.856 56.400 -0.058 0.000 0.744 82 E CB 1.342 31.004 29.700 -0.063 0.000 1.150 82 E HN 0.555 nan 8.360 nan 0.000 0.420 83 L N 4.434 125.700 121.223 0.073 0.000 2.287 83 L HA 0.449 4.791 4.340 0.003 0.000 0.287 83 L C -0.743 176.195 176.870 0.114 0.000 1.022 83 L CA -0.372 54.552 54.840 0.140 0.000 0.814 83 L CB 1.704 43.885 42.059 0.203 0.000 1.217 83 L HN 0.526 nan 8.230 nan 0.000 0.420 84 T N 5.933 120.548 114.554 0.102 0.000 2.727 84 T HA 0.315 4.667 4.350 0.003 0.000 0.298 84 T C -0.270 174.491 174.700 0.101 0.000 0.942 84 T CA -0.195 61.956 62.100 0.085 0.000 0.997 84 T CB 0.818 69.722 68.868 0.061 0.000 0.917 84 T HN 0.305 nan 8.240 nan 0.000 0.487 85 L N 5.830 127.118 121.223 0.108 0.000 2.287 85 L HA 0.632 4.974 4.340 0.003 0.000 0.287 85 L C -0.966 175.968 176.870 0.105 0.000 1.022 85 L CA -0.493 54.422 54.840 0.125 0.000 0.814 85 L CB 0.667 42.819 42.059 0.155 0.000 1.217 85 L HN 0.580 nan 8.230 nan 0.000 0.420 86 I N 4.646 125.274 120.570 0.098 0.000 2.378 86 I HA 0.386 4.558 4.170 0.003 0.000 0.291 86 I C -0.437 175.722 176.117 0.071 0.000 0.992 86 I CA -0.501 60.845 61.300 0.076 0.000 1.154 86 I CB 1.668 39.706 38.000 0.064 0.000 1.315 86 I HN 0.542 nan 8.210 nan 0.000 0.448 87 N N 8.057 126.802 118.700 0.075 0.000 2.626 87 N HA 0.425 5.167 4.740 0.003 0.000 0.242 87 N C -2.759 172.794 175.510 0.072 0.000 1.005 87 N CA -2.196 50.905 53.050 0.085 0.000 0.905 87 N CB 1.197 39.766 38.487 0.137 0.000 1.128 87 N HN 0.121 nan 8.380 nan 0.000 0.512 88 P HA 0.027 nan 4.420 nan 0.000 0.267 88 P C 0.532 177.863 177.300 0.051 0.000 1.200 88 P CA 0.079 63.208 63.100 0.047 0.000 0.772 88 P CB 0.532 32.255 31.700 0.039 0.000 0.855 89 E N 0.622 120.847 120.200 0.042 0.000 2.333 89 E HA -0.190 4.162 4.350 0.003 0.000 0.198 89 E C 0.961 177.585 176.600 0.039 0.000 1.007 89 E CA 1.570 57.993 56.400 0.039 0.000 0.845 89 E CB -0.915 28.804 29.700 0.031 0.000 0.766 89 E HN 0.483 nan 8.360 nan 0.000 0.507 90 T N -1.362 113.215 114.554 0.040 0.000 2.995 90 T HA -0.052 4.300 4.350 0.003 0.000 0.269 90 T C 0.900 175.630 174.700 0.050 0.000 1.091 90 T CA 0.186 62.310 62.100 0.040 0.000 1.128 90 T CB -0.284 68.606 68.868 0.036 0.000 0.891 90 T HN -0.023 nan 8.240 nan 0.000 0.492 91 N N 2.110 120.847 118.700 0.061 0.000 2.399 91 N HA 0.195 4.937 4.740 0.003 0.000 0.250 91 N C 1.482 177.037 175.510 0.076 0.000 1.272 91 N CA 0.753 53.854 53.050 0.084 0.000 0.928 91 N CB 1.251 39.813 38.487 0.126 0.000 1.158 91 N HN 0.534 nan 8.380 nan 0.000 0.463 92 T N -2.730 111.872 114.554 0.081 0.000 2.990 92 T HA 0.306 4.658 4.350 0.003 0.000 0.249 92 T C 0.695 175.413 174.700 0.031 0.000 1.039 92 T CA 0.096 62.227 62.100 0.052 0.000 1.036 92 T CB 0.052 68.948 68.868 0.047 0.000 0.994 92 T HN 0.220 nan 8.240 nan 0.000 0.489 93 L N 1.923 123.154 121.223 0.012 0.000 2.334 93 L HA 0.574 4.916 4.340 0.003 0.000 0.273 93 L C 0.260 176.977 176.870 -0.255 0.000 1.013 93 L CA -1.332 53.442 54.840 -0.111 0.000 0.816 93 L CB 1.894 43.849 42.059 -0.175 0.000 1.278 93 L HN 0.168 nan 8.230 nan 0.000 0.431 94 M N 2.906 122.388 119.600 -0.196 0.000 2.239 94 M HA 0.188 4.670 4.480 0.003 0.000 0.348 94 M C -0.885 175.174 176.300 -0.402 0.000 1.239 94 M CA 0.632 55.821 55.300 -0.184 0.000 1.114 94 M CB 0.008 32.556 32.600 -0.085 0.000 1.641 94 M HN 0.548 nan 8.290 nan 0.000 0.453 95 H N 3.067 122.148 119.070 0.018 0.000 2.907 95 H HA 0.609 5.167 4.556 0.003 0.000 0.361 95 H C -0.825 174.497 175.328 -0.010 0.000 1.194 95 H CA -0.706 55.328 56.048 -0.023 0.000 1.152 95 H CB 1.825 31.573 29.762 -0.024 0.000 1.867 95 H HN 0.776 nan 8.280 nan 0.000 0.561 96 N N 0.274 119.058 118.700 0.141 0.000 3.439 96 N HA 0.371 5.113 4.740 0.003 0.000 0.313 96 N C -1.486 174.144 175.510 0.200 0.000 1.598 96 N CA -0.727 52.402 53.050 0.132 0.000 0.830 96 N CB 1.808 40.332 38.487 0.062 0.000 1.849 96 N HN 0.621 nan 8.380 nan 0.000 0.598 97 I N -0.531 120.105 120.570 0.111 0.000 2.607 97 I HA 0.378 4.550 4.170 0.003 0.000 0.290 97 I C -1.767 174.250 176.117 -0.166 0.000 1.129 97 I CA -0.511 60.780 61.300 -0.014 0.000 1.042 97 I CB 1.770 39.648 38.000 -0.202 0.000 1.242 97 I HN 0.396 nan 8.210 nan 0.000 0.421 98 D N 7.350 127.570 120.400 -0.300 0.000 2.303 98 D HA 0.360 5.002 4.640 0.003 0.000 0.236 98 D C -1.148 174.886 176.300 -0.443 0.000 1.068 98 D CA 0.334 54.146 54.000 -0.315 0.000 0.830 98 D CB 1.175 41.738 40.800 -0.396 0.000 1.109 98 D HN 0.175 nan 8.370 nan 0.000 0.496 99 F N 1.615 121.415 119.950 -0.250 0.000 2.371 99 F HA 0.193 4.722 4.527 0.003 0.000 0.363 99 F C 1.916 177.608 175.800 -0.180 0.000 1.122 99 F CA -0.442 57.388 58.000 -0.284 0.000 1.129 99 F CB 0.849 39.463 39.000 -0.643 0.000 1.173 99 F HN 0.516 nan 8.300 nan 0.000 0.489 100 H N 1.966 121.039 119.070 0.004 0.000 2.489 100 H HA -0.167 4.391 4.556 0.003 0.000 0.295 100 H C 1.950 177.249 175.328 -0.049 0.000 1.082 100 H CA 0.671 56.753 56.048 0.057 0.000 1.295 100 H CB 0.428 30.319 29.762 0.216 0.000 1.380 100 H HN 0.760 nan 8.280 nan 0.000 0.548 101 A N 1.052 123.741 122.820 -0.219 0.000 2.067 101 A HA 0.230 4.552 4.320 0.003 0.000 0.217 101 A C 1.451 178.692 177.584 -0.571 0.000 1.156 101 A CA 0.604 52.095 52.037 -0.909 0.000 0.683 101 A CB -0.045 18.384 19.000 -0.951 0.000 0.808 101 A HN 0.327 nan 8.150 nan 0.000 0.455 102 A N -0.765 121.680 122.820 -0.626 0.000 2.264 102 A HA 0.606 4.928 4.320 0.003 0.000 0.304 102 A C -0.010 177.414 177.584 -0.266 0.000 1.100 102 A CA -0.127 51.513 52.037 -0.662 0.000 0.839 102 A CB 0.381 18.666 19.000 -1.191 0.000 1.121 102 A HN 0.178 nan 8.150 nan 0.000 0.496 103 T N 0.536 115.001 114.554 -0.148 0.000 2.786 103 T HA 0.684 5.036 4.350 0.003 0.000 0.283 103 T C 0.061 174.737 174.700 -0.039 0.000 0.992 103 T CA 0.511 62.570 62.100 -0.068 0.000 0.954 103 T CB 0.986 69.835 68.868 -0.031 0.000 0.934 103 T HN 2.181 nan 8.240 nan 0.000 0.440 104 G N 1.777 110.558 108.800 -0.032 0.000 2.539 104 G HA2 0.416 4.378 3.960 0.003 0.000 0.686 104 G HA3 0.416 4.378 3.960 0.003 0.000 0.686 104 G C 0.179 175.074 174.900 -0.009 0.000 1.258 104 G CA -0.303 44.791 45.100 -0.010 0.000 0.846 104 G HN 1.771 nan 8.290 nan 0.000 0.647 105 A N -0.341 122.481 122.820 0.003 0.000 2.596 105 A HA 0.087 4.409 4.320 0.003 0.000 0.300 105 A C 1.526 179.113 177.584 0.005 0.000 1.495 105 A CA 1.726 53.768 52.037 0.009 0.000 0.769 105 A CB -1.845 17.166 19.000 0.019 0.000 1.047 105 A HN 2.570 nan 8.150 nan 0.000 0.436 106 L N -4.142 117.081 121.223 0.000 0.000 3.865 106 L HA -0.269 4.073 4.340 0.003 0.000 0.408 106 L C 1.608 178.470 176.870 -0.012 0.000 1.209 106 L CA 0.779 55.620 54.840 0.001 0.000 0.940 106 L CB -1.961 40.107 42.059 0.015 0.000 1.971 106 L HN 2.370 nan 8.230 nan 0.000 0.899 107 G N -1.946 106.834 108.800 -0.033 0.000 2.179 107 G HA2 0.057 4.019 3.960 0.003 0.000 0.260 107 G HA3 0.057 4.019 3.960 0.003 0.000 0.260 107 G C 1.099 175.972 174.900 -0.045 0.000 0.977 107 G CA 0.616 45.677 45.100 -0.065 0.000 0.641 107 G HN 1.779 nan 8.290 nan 0.000 0.533 108 G N -1.685 107.111 108.800 -0.005 0.000 2.336 108 G HA2 0.171 4.133 3.960 0.003 0.000 0.194 108 G HA3 0.171 4.133 3.960 0.003 0.000 0.194 108 G C 1.903 176.828 174.900 0.042 0.000 0.999 108 G CA 1.083 46.212 45.100 0.050 0.000 0.669 108 G HN 1.786 nan 8.290 nan 0.000 0.482 109 G N 1.003 109.810 108.800 0.011 0.000 2.442 109 G HA2 0.170 4.132 3.960 0.003 0.000 0.219 109 G HA3 0.170 4.132 3.960 0.003 0.000 0.219 109 G C 1.801 176.717 174.900 0.026 0.000 1.141 109 G CA 1.936 47.045 45.100 0.015 0.000 0.763 109 G HN 1.473 nan 8.290 nan 0.000 0.554 110 G N 0.359 109.174 108.800 0.024 0.000 2.470 110 G HA2 -0.032 3.930 3.960 0.003 0.000 0.220 110 G HA3 -0.032 3.930 3.960 0.003 0.000 0.220 110 G C 1.514 176.433 174.900 0.031 0.000 1.121 110 G CA 0.524 45.639 45.100 0.025 0.000 0.766 110 G HN 0.459 nan 8.290 nan 0.000 0.553 111 L N 0.601 121.849 121.223 0.041 0.000 2.693 111 L HA 0.193 4.536 4.340 0.003 0.000 0.235 111 L C 1.692 178.597 176.870 0.058 0.000 1.127 111 L CA 0.859 55.728 54.840 0.048 0.000 0.914 111 L CB 0.502 42.594 42.059 0.055 0.000 1.193 111 L HN 0.259 nan 8.230 nan 0.000 0.502 112 T N -5.029 109.562 114.554 0.062 0.000 3.231 112 T HA 0.193 4.545 4.350 0.003 0.000 0.292 112 T C 0.338 175.081 174.700 0.071 0.000 1.001 112 T CA -0.421 61.725 62.100 0.077 0.000 0.920 112 T CB -0.051 68.877 68.868 0.100 0.000 1.140 112 T HN 0.075 nan 8.240 nan 0.000 0.525 113 E N 2.772 123.002 120.200 0.050 0.000 2.161 113 E HA 0.273 4.625 4.350 0.003 0.000 0.263 113 E C -0.016 176.610 176.600 0.043 0.000 1.185 113 E CA -0.167 56.256 56.400 0.038 0.000 0.938 113 E CB 0.045 29.755 29.700 0.018 0.000 1.023 113 E HN 0.711 nan 8.360 nan 0.000 0.433 114 I N 0.573 121.179 120.570 0.060 0.000 2.389 114 I HA 0.353 4.525 4.170 0.003 0.000 0.288 114 I C -0.279 175.872 176.117 0.058 0.000 0.999 114 I CA -1.022 60.316 61.300 0.064 0.000 1.129 114 I CB 1.202 39.252 38.000 0.085 0.000 1.288 114 I HN 0.135 nan 8.210 nan 0.000 0.444 115 N N 6.474 125.198 118.700 0.039 0.000 2.415 115 N HA 0.247 4.989 4.740 0.003 0.000 0.248 115 N C -2.536 173.006 175.510 0.053 0.000 1.271 115 N CA -0.934 52.135 53.050 0.031 0.000 0.913 115 N CB 0.137 38.636 38.487 0.020 0.000 1.129 115 N HN 0.453 nan 8.380 nan 0.000 0.444 116 P HA -0.019 nan 4.420 nan 0.000 0.261 116 P C 0.616 177.944 177.300 0.047 0.000 1.173 116 P CA 1.101 64.238 63.100 0.062 0.000 0.760 116 P CB 0.363 32.095 31.700 0.054 0.000 0.783 117 G N 1.502 110.331 108.800 0.048 0.000 2.157 117 G HA2 -0.203 3.759 3.960 0.003 0.000 0.239 117 G HA3 -0.203 3.759 3.960 0.003 0.000 0.239 117 G C -0.092 174.831 174.900 0.039 0.000 0.982 117 G CA -0.313 44.811 45.100 0.039 0.000 0.650 117 G HN 0.548 nan 8.290 nan 0.000 0.527 118 E N -0.075 120.153 120.200 0.047 0.000 2.277 118 E HA 0.608 4.960 4.350 0.003 0.000 0.266 118 E C 0.029 176.662 176.600 0.056 0.000 0.901 118 E CA -0.807 55.621 56.400 0.047 0.000 0.782 118 E CB 1.718 31.445 29.700 0.046 0.000 1.228 118 E HN 0.485 nan 8.360 nan 0.000 0.424 119 K N -0.171 120.260 120.400 0.052 0.000 2.409 119 K HA 0.743 5.065 4.320 0.003 0.000 0.252 119 K C -0.949 175.686 176.600 0.058 0.000 1.036 119 K CA -0.673 55.650 56.287 0.059 0.000 0.871 119 K CB 2.427 34.959 32.500 0.052 0.000 1.374 119 K HN 0.377 nan 8.250 nan 0.000 0.459 120 T N 0.325 114.919 114.554 0.066 0.000 2.885 120 T HA 0.499 4.851 4.350 0.003 0.000 0.322 120 T C -1.789 172.954 174.700 0.071 0.000 1.387 120 T CA -0.808 61.331 62.100 0.066 0.000 1.041 120 T CB 0.893 69.806 68.868 0.075 0.000 1.287 120 T HN 0.573 nan 8.240 nan 0.000 0.491 121 I N 3.958 124.565 120.570 0.062 0.000 2.439 121 I HA 0.513 4.685 4.170 0.003 0.000 0.285 121 I C -1.071 175.089 176.117 0.070 0.000 1.021 121 I CA -0.935 60.403 61.300 0.062 0.000 1.091 121 I CB 1.811 39.833 38.000 0.036 0.000 1.242 121 I HN 0.387 nan 8.210 nan 0.000 0.439 122 L N 7.337 128.618 121.223 0.098 0.000 2.322 122 L HA 0.585 4.927 4.340 0.003 0.000 0.281 122 L C -0.458 176.468 176.870 0.094 0.000 1.014 122 L CA -0.140 54.772 54.840 0.120 0.000 0.815 122 L CB 1.384 43.559 42.059 0.193 0.000 1.247 122 L HN 0.583 nan 8.230 nan 0.000 0.421 123 R N 4.667 125.217 120.500 0.083 0.000 2.562 123 R HA 0.668 5.010 4.340 0.003 0.000 0.298 123 R C -1.756 174.628 176.300 0.140 0.000 0.961 123 R CA -0.580 55.545 56.100 0.041 0.000 0.881 123 R CB 1.264 31.571 30.300 0.013 0.000 1.159 123 R HN 0.666 nan 8.270 nan 0.000 0.450 124 F N 0.656 120.581 119.950 -0.042 0.000 2.613 124 F HA 0.489 5.018 4.527 0.003 0.000 0.310 124 F C -1.294 174.448 175.800 -0.096 0.000 1.085 124 F CA -1.233 56.727 58.000 -0.066 0.000 0.945 124 F CB 1.314 40.214 39.000 -0.166 0.000 1.298 124 F HN 0.296 nan 8.300 nan 0.000 0.455 125 K N 2.364 122.736 120.400 -0.048 0.000 2.258 125 K HA 0.685 5.007 4.320 0.003 0.000 0.284 125 K C -0.474 175.999 176.600 -0.212 0.000 1.051 125 K CA -0.542 55.474 56.287 -0.451 0.000 0.923 125 K CB 1.222 33.431 32.500 -0.484 0.000 1.046 125 K HN 0.942 nan 8.250 nan 0.000 0.474 126 A N 4.003 126.621 122.820 -0.336 0.000 2.922 126 A HA 0.086 4.408 4.320 0.003 0.000 0.298 126 A C 1.012 178.522 177.584 -0.124 0.000 1.588 126 A CA -0.369 51.574 52.037 -0.158 0.000 1.288 126 A CB -0.545 18.340 19.000 -0.192 0.000 1.130 126 A HN 0.935 nan 8.150 nan 0.000 0.557 127 T N -1.002 113.499 114.554 -0.088 0.000 3.023 127 T HA 0.081 4.433 4.350 0.003 0.000 0.266 127 T C 0.619 175.323 174.700 0.006 0.000 1.093 127 T CA 0.862 62.930 62.100 -0.054 0.000 1.129 127 T CB -0.214 68.629 68.868 -0.041 0.000 0.899 127 T HN 0.546 nan 8.240 nan 0.000 0.491 128 K N 2.384 122.804 120.400 0.034 0.000 2.345 128 K HA 0.476 4.798 4.320 0.003 0.000 0.255 128 K C -3.115 173.630 176.600 0.242 0.000 0.934 128 K CA -2.565 53.806 56.287 0.140 0.000 0.801 128 K CB 2.192 34.816 32.500 0.208 0.000 1.137 128 K HN 0.025 nan 8.250 nan 0.000 0.424 129 P HA 0.249 nan 4.420 nan 0.000 0.280 129 P C -0.231 177.116 177.300 0.079 0.000 1.244 129 P CA 0.044 63.303 63.100 0.265 0.000 0.784 129 P CB 1.365 33.246 31.700 0.301 0.000 0.913 130 G N 1.112 109.849 108.800 -0.106 0.000 2.337 130 G HA2 0.327 4.289 3.960 0.003 0.000 0.298 130 G HA3 0.327 4.289 3.960 0.003 0.000 0.298 130 G C -1.097 173.448 174.900 -0.591 0.000 1.335 130 G CA -0.463 44.008 45.100 -1.049 0.000 0.875 130 G HN 0.468 nan 8.290 nan 0.000 0.579 131 V N -1.850 117.602 119.914 -0.769 0.000 2.509 131 V HA 0.900 5.022 4.120 0.003 0.000 0.284 131 V C -0.495 175.345 176.094 -0.423 0.000 1.047 131 V CA -0.802 61.306 62.300 -0.320 0.000 0.952 131 V CB 0.723 32.423 31.823 -0.205 0.000 0.988 131 V HN 0.722 nan 8.190 nan 0.000 0.469 132 F N 1.679 121.590 119.950 -0.066 0.000 2.569 132 F HA 0.580 5.109 4.527 0.003 0.000 0.312 132 F C 0.086 175.869 175.800 -0.028 0.000 1.109 132 F CA -1.080 56.923 58.000 0.006 0.000 0.919 132 F CB 2.167 41.210 39.000 0.071 0.000 1.211 132 F HN 0.402 nan 8.300 nan 0.000 0.446 133 V N 3.176 123.151 119.914 0.102 0.000 2.763 133 V HA -0.027 4.095 4.120 0.003 0.000 0.306 133 V C -0.586 175.382 176.094 -0.210 0.000 1.059 133 V CA 0.195 62.407 62.300 -0.148 0.000 1.138 133 V CB 0.114 31.785 31.823 -0.253 0.000 0.940 133 V HN 0.636 nan 8.190 nan 0.000 0.489 134 Y N 3.284 123.418 120.300 -0.278 0.000 2.524 134 Y HA 0.875 5.427 4.550 0.003 0.000 0.344 134 Y C -0.521 175.187 175.900 -0.321 0.000 1.012 134 Y CA -1.536 56.270 58.100 -0.490 0.000 1.068 134 Y CB 1.543 39.527 38.460 -0.794 0.000 1.249 134 Y HN 0.853 nan 8.280 nan 0.000 0.468 135 H N -0.114 118.902 119.070 -0.090 0.000 3.068 135 H HA 0.465 5.023 4.556 0.003 0.000 0.342 135 H C -1.440 174.029 175.328 0.235 0.000 1.284 135 H CA -1.522 54.590 56.048 0.108 0.000 1.181 135 H CB 0.651 30.421 29.762 0.014 0.000 1.898 135 H HN 1.152 nan 8.280 nan 0.000 0.540 136 C N 2.074 121.705 119.300 0.552 0.000 2.676 136 C HA 0.737 5.199 4.460 0.003 0.000 0.416 136 C C 0.796 175.969 174.990 0.304 0.000 1.299 136 C CA 0.720 59.956 59.018 0.363 0.000 2.048 136 C CB -1.094 26.787 27.740 0.235 0.000 2.713 136 C HN 1.059 nan 8.230 nan 0.000 0.624 137 A N 6.150 129.051 122.820 0.135 0.000 3.399 137 A HA 0.503 4.825 4.320 0.003 0.000 0.262 137 A C -2.956 174.635 177.584 0.011 0.000 1.145 137 A CA -0.629 51.483 52.037 0.125 0.000 0.916 137 A CB 0.169 19.277 19.000 0.180 0.000 1.360 137 A HN 0.713 nan 8.150 nan 0.000 0.628 138 P HA 0.383 nan 4.420 nan 0.000 0.276 138 P C -2.696 174.589 177.300 -0.025 0.000 1.243 138 P CA -1.159 61.870 63.100 -0.118 0.000 0.768 138 P CB 0.189 31.713 31.700 -0.294 0.000 0.856 139 P HA -0.048 nan 4.420 nan 0.000 0.259 139 P C 1.158 178.477 177.300 0.033 0.000 1.163 139 P CA 1.706 64.819 63.100 0.023 0.000 0.760 139 P CB -0.118 31.590 31.700 0.013 0.000 0.762 140 G N 2.959 111.791 108.800 0.055 0.000 2.179 140 G HA2 -0.317 3.645 3.960 0.003 0.000 0.260 140 G HA3 -0.317 3.645 3.960 0.003 0.000 0.260 140 G C 0.462 175.438 174.900 0.126 0.000 0.977 140 G CA 0.348 45.488 45.100 0.068 0.000 0.641 140 G HN 0.535 nan 8.290 nan 0.000 0.533 141 M N 0.253 119.956 119.600 0.171 0.000 3.039 141 M HA 0.265 4.747 4.480 0.003 0.000 0.442 141 M C 1.666 178.188 176.300 0.369 0.000 1.408 141 M CA -0.194 55.320 55.300 0.356 0.000 0.804 141 M CB 1.171 34.050 32.600 0.465 0.000 1.471 141 M HN 0.022 nan 8.290 nan 0.000 0.516 142 V N 1.878 121.925 119.914 0.221 0.000 2.223 142 V HA -0.151 3.971 4.120 0.003 0.000 0.244 142 V C -0.517 175.698 176.094 0.201 0.000 1.045 142 V CA 2.109 64.522 62.300 0.187 0.000 1.000 142 V CB -1.526 30.386 31.823 0.148 0.000 0.635 142 V HN 0.344 nan 8.190 nan 0.000 0.445 143 P HA -0.200 nan 4.420 nan 0.000 0.218 143 P C 1.440 178.845 177.300 0.175 0.000 1.149 143 P CA 1.682 64.843 63.100 0.102 0.000 0.817 143 P CB -0.179 31.544 31.700 0.040 0.000 0.785 144 W N 1.269 122.618 121.300 0.082 0.000 2.358 144 W HA -0.160 4.502 4.660 0.004 0.000 0.303 144 W C 2.488 179.079 176.519 0.121 0.000 1.208 144 W CA 1.619 59.011 57.345 0.078 0.000 1.274 144 W CB -1.224 28.323 29.460 0.144 0.000 1.138 144 W HN 0.069 nan 8.180 nan 0.000 0.515 145 H N -1.176 117.867 119.070 -0.045 0.000 2.353 145 H HA -0.142 4.416 4.556 0.003 0.000 0.300 145 H C 2.183 177.449 175.328 -0.104 0.000 1.090 145 H CA 2.064 58.004 56.048 -0.181 0.000 1.327 145 H CB -0.482 29.272 29.762 -0.013 0.000 1.383 145 H HN 0.038 nan 8.280 nan 0.000 0.508 146 V N 1.228 121.198 119.914 0.094 0.000 2.307 146 V HA -0.190 3.932 4.120 0.003 0.000 0.245 146 V C 2.713 178.792 176.094 -0.026 0.000 1.045 146 V CA 1.678 63.990 62.300 0.021 0.000 1.024 146 V CB -0.505 31.274 31.823 -0.073 0.000 0.651 146 V HN 0.380 nan 8.190 nan 0.000 0.449 147 V N -2.624 117.290 119.914 0.001 0.000 3.510 147 V HA 0.079 4.201 4.120 0.003 0.000 0.270 147 V C 1.586 177.732 176.094 0.086 0.000 1.201 147 V CA 1.436 63.766 62.300 0.050 0.000 1.166 147 V CB -0.255 31.685 31.823 0.195 0.000 0.825 147 V HN 0.417 nan 8.190 nan 0.000 0.484 148 S N 0.807 116.494 115.700 -0.021 0.000 2.597 148 S HA 0.496 4.968 4.470 0.003 0.000 0.224 148 S C 1.545 176.196 174.600 0.084 0.000 0.955 148 S CA 0.623 58.840 58.200 0.028 0.000 0.933 148 S CB 0.301 63.316 63.200 -0.307 0.000 0.788 148 S HN 1.309 nan 8.310 nan 0.000 0.488 149 G N 1.566 110.363 108.800 -0.005 0.000 2.159 149 G HA2 -0.244 3.718 3.960 0.003 0.000 0.227 149 G HA3 -0.244 3.718 3.960 0.003 0.000 0.227 149 G C 0.197 175.098 174.900 0.002 0.000 0.986 149 G CA -0.063 45.023 45.100 -0.024 0.000 0.651 149 G HN 0.476 nan 8.290 nan 0.000 0.523 150 M N 1.702 121.298 119.600 -0.006 0.000 3.596 150 M HA 0.387 4.869 4.480 0.003 0.000 0.219 150 M C 0.313 176.798 176.300 0.308 0.000 1.471 150 M CA 0.216 55.532 55.300 0.027 0.000 1.644 150 M CB -0.650 31.879 32.600 -0.118 0.000 1.083 150 M HN 0.573 nan 8.290 nan 0.000 0.579 151 N N -0.231 118.634 118.700 0.276 0.000 2.598 151 N HA 0.839 5.581 4.740 0.003 0.000 0.263 151 N C -0.822 174.575 175.510 -0.189 0.000 1.254 151 N CA -0.940 52.168 53.050 0.097 0.000 0.863 151 N CB 1.401 39.896 38.487 0.013 0.000 1.586 151 N HN 0.155 nan 8.380 nan 0.000 0.491 152 G N -0.634 107.634 108.800 -0.888 0.000 2.976 152 G HA2 0.898 4.860 3.960 0.003 0.000 0.276 152 G HA3 0.898 4.860 3.960 0.003 0.000 0.276 152 G C -1.675 172.640 174.900 -0.975 0.000 1.207 152 G CA -0.374 44.166 45.100 -0.934 0.000 0.803 152 G HN 0.995 nan 8.290 nan 0.000 0.572 153 A N -1.006 121.335 122.820 -0.798 0.000 2.594 153 A HA 0.823 5.145 4.320 0.003 0.000 0.291 153 A C -0.998 176.526 177.584 -0.100 0.000 1.105 153 A CA -0.300 51.490 52.037 -0.413 0.000 0.694 153 A CB 1.306 20.058 19.000 -0.415 0.000 1.291 153 A HN 1.785 nan 8.150 nan 0.000 0.410 154 I N -1.885 118.728 120.570 0.072 0.000 3.002 154 I HA 0.855 5.027 4.170 0.003 0.000 0.310 154 I C -0.693 175.453 176.117 0.049 0.000 1.087 154 I CA -1.103 60.242 61.300 0.075 0.000 1.017 154 I CB 2.226 40.341 38.000 0.193 0.000 1.226 154 I HN 0.761 nan 8.210 nan 0.000 0.443 155 M N 4.720 124.319 119.600 -0.002 0.000 2.253 155 M HA 0.557 5.039 4.480 0.003 0.000 0.314 155 M C -1.860 174.478 176.300 0.063 0.000 1.019 155 M CA -0.689 54.630 55.300 0.033 0.000 0.932 155 M CB 1.813 34.386 32.600 -0.046 0.000 1.606 155 M HN 0.542 nan 8.290 nan 0.000 0.430 156 V N 6.837 126.852 119.914 0.169 0.000 2.277 156 V HA 0.334 4.456 4.120 0.003 0.000 0.269 156 V C -0.095 176.118 176.094 0.198 0.000 1.036 156 V CA -0.538 61.844 62.300 0.138 0.000 0.821 156 V CB 0.718 32.646 31.823 0.175 0.000 1.052 156 V HN 0.822 nan 8.190 nan 0.000 0.462 157 L N 7.288 128.522 121.223 0.018 0.000 2.417 157 L HA 0.382 4.724 4.340 0.003 0.000 0.268 157 L C -2.048 174.885 176.870 0.104 0.000 1.158 157 L CA -1.620 53.224 54.840 0.008 0.000 0.819 157 L CB 1.096 43.012 42.059 -0.239 0.000 1.112 157 L HN 0.369 nan 8.230 nan 0.000 0.458 158 P HA 0.052 nan 4.420 nan 0.000 0.269 158 P C 0.024 177.449 177.300 0.208 0.000 1.209 158 P CA -0.302 62.880 63.100 0.137 0.000 0.776 158 P CB 0.458 32.211 31.700 0.087 0.000 0.876 159 R N 2.630 123.234 120.500 0.174 0.000 2.139 159 R HA -0.159 4.183 4.340 0.003 0.000 0.243 159 R C 1.309 177.646 176.300 0.062 0.000 1.145 159 R CA 1.455 57.622 56.100 0.111 0.000 0.976 159 R CB -0.556 29.767 30.300 0.039 0.000 0.866 159 R HN 0.640 nan 8.270 nan 0.000 0.449 160 E N 0.602 120.857 120.200 0.092 0.000 2.419 160 E HA 0.135 4.487 4.350 0.003 0.000 0.190 160 E C 0.564 177.215 176.600 0.085 0.000 1.040 160 E CA 0.434 56.894 56.400 0.100 0.000 0.900 160 E CB -0.221 29.566 29.700 0.145 0.000 1.054 160 E HN 0.256 nan 8.360 nan 0.000 0.462 161 G N 1.098 109.919 108.800 0.036 0.000 2.750 161 G HA2 -0.265 3.697 3.960 0.003 0.000 0.228 161 G HA3 -0.265 3.697 3.960 0.003 0.000 0.228 161 G C -0.452 174.297 174.900 -0.251 0.000 1.367 161 G CA -0.174 44.861 45.100 -0.109 0.000 0.871 161 G HN 0.264 nan 8.290 nan 0.000 0.560 162 L N 0.551 121.535 121.223 -0.399 0.000 2.395 162 L HA 0.638 4.980 4.340 0.003 0.000 0.269 162 L C 0.652 177.191 176.870 -0.552 0.000 1.133 162 L CA -0.520 54.041 54.840 -0.465 0.000 0.812 162 L CB 1.087 42.858 42.059 -0.481 0.000 1.125 162 L HN 0.684 nan 8.230 nan 0.000 0.452 163 H N -1.022 117.973 119.070 -0.126 0.000 2.894 163 H HA 0.324 4.882 4.556 0.003 0.000 0.368 163 H C -0.839 174.449 175.328 -0.067 0.000 1.181 163 H CA -0.940 55.045 56.048 -0.104 0.000 1.146 163 H CB 1.397 31.124 29.762 -0.059 0.000 1.839 163 H HN 0.623 nan 8.280 nan 0.000 0.557 164 D N -0.238 120.115 120.400 -0.079 0.000 2.478 164 D HA 0.114 4.756 4.640 0.003 0.000 0.269 164 D C 1.581 177.895 176.300 0.022 0.000 1.232 164 D CA -0.327 53.580 54.000 -0.154 0.000 1.059 164 D CB 0.016 40.656 40.800 -0.266 0.000 1.104 164 D HN 0.660 nan 8.370 nan 0.000 0.566 165 G N -1.042 107.775 108.800 0.028 0.000 2.498 165 G HA2 -0.249 3.713 3.960 0.003 0.000 0.219 165 G HA3 -0.249 3.713 3.960 0.003 0.000 0.219 165 G C 1.233 176.151 174.900 0.030 0.000 1.119 165 G CA 0.445 45.570 45.100 0.040 0.000 0.766 165 G HN 0.472 nan 8.290 nan 0.000 0.552 166 K N -0.833 119.581 120.400 0.023 0.000 2.367 166 K HA 0.295 4.617 4.320 0.003 0.000 0.194 166 K C 1.545 178.147 176.600 0.004 0.000 1.027 166 K CA 0.427 56.722 56.287 0.012 0.000 1.075 166 K CB 0.526 33.034 32.500 0.012 0.000 0.845 166 K HN 0.273 nan 8.250 nan 0.000 0.529 167 G N 1.798 110.608 108.800 0.016 0.000 2.159 167 G HA2 -0.189 3.773 3.960 0.003 0.000 0.227 167 G HA3 -0.189 3.773 3.960 0.003 0.000 0.227 167 G C -0.391 174.577 174.900 0.115 0.000 0.986 167 G CA -0.357 44.740 45.100 -0.005 0.000 0.651 167 G HN 0.010 nan 8.290 nan 0.000 0.523 168 K N 0.972 121.419 120.400 0.078 0.000 2.298 168 K HA 0.647 4.969 4.320 0.003 0.000 0.280 168 K C 0.789 177.390 176.600 0.002 0.000 1.032 168 K CA 0.289 56.605 56.287 0.049 0.000 0.958 168 K CB 1.162 33.650 32.500 -0.020 0.000 0.978 168 K HN 0.798 nan 8.250 nan 0.000 0.472 169 A N 3.927 126.708 122.820 -0.064 0.000 2.511 169 A HA 0.226 4.548 4.320 0.003 0.000 0.242 169 A C -0.097 177.275 177.584 -0.354 0.000 1.069 169 A CA -0.123 51.706 52.037 -0.347 0.000 0.763 169 A CB -0.162 18.675 19.000 -0.272 0.000 1.001 169 A HN 0.642 nan 8.150 nan 0.000 0.498 170 L N 2.818 123.761 121.223 -0.466 0.000 2.316 170 L HA 0.399 4.741 4.340 0.003 0.000 0.280 170 L C -0.270 176.450 176.870 -0.251 0.000 1.006 170 L CA -0.173 54.357 54.840 -0.517 0.000 0.836 170 L CB 1.951 43.449 42.059 -0.936 0.000 1.221 170 L HN 0.689 nan 8.230 nan 0.000 0.418 171 T N 1.892 116.423 114.554 -0.039 0.000 2.791 171 T HA 0.432 4.784 4.350 0.003 0.000 0.288 171 T C -0.571 174.251 174.700 0.203 0.000 0.999 171 T CA -0.459 61.617 62.100 -0.040 0.000 0.952 171 T CB 0.506 69.306 68.868 -0.114 0.000 0.938 171 T HN 0.283 nan 8.240 nan 0.000 0.444 172 Y N 0.782 121.234 120.300 0.253 0.000 2.301 172 Y HA 0.500 5.052 4.550 0.003 0.000 0.325 172 Y C 0.775 176.675 175.900 0.001 0.000 1.203 172 Y CA -1.195 56.943 58.100 0.063 0.000 1.255 172 Y CB 0.485 38.922 38.460 -0.038 0.000 1.232 172 Y HN 0.405 nan 8.280 nan 0.000 0.501 173 D N 1.262 121.751 120.400 0.148 0.000 2.183 173 D HA 0.027 4.669 4.640 0.003 0.000 0.205 173 D C -0.133 176.244 176.300 0.128 0.000 0.962 173 D CA 1.188 55.241 54.000 0.089 0.000 0.849 173 D CB 0.279 41.110 40.800 0.051 0.000 0.978 173 D HN 0.593 nan 8.370 nan 0.000 0.488 174 K N -0.058 120.429 120.400 0.146 0.000 2.477 174 K HA 0.593 4.915 4.320 0.003 0.000 0.255 174 K C -0.995 175.536 176.600 -0.114 0.000 0.952 174 K CA -0.700 55.593 56.287 0.010 0.000 0.826 174 K CB 3.267 35.715 32.500 -0.086 0.000 1.331 174 K HN -0.138 nan 8.250 nan 0.000 0.437 175 I N 1.744 122.151 120.570 -0.271 0.000 2.499 175 I HA 0.403 4.575 4.170 0.003 0.000 0.288 175 I C -1.728 174.157 176.117 -0.385 0.000 1.048 175 I CA -0.691 60.383 61.300 -0.377 0.000 1.062 175 I CB 0.992 38.730 38.000 -0.437 0.000 1.238 175 I HN 0.541 nan 8.210 nan 0.000 0.426 176 Y N 6.325 126.582 120.300 -0.070 0.000 2.509 176 Y HA 0.434 4.986 4.550 0.003 0.000 0.341 176 Y C -0.994 174.885 175.900 -0.035 0.000 1.038 176 Y CA -0.453 57.590 58.100 -0.096 0.000 1.089 176 Y CB 1.660 40.026 38.460 -0.158 0.000 1.241 176 Y HN 0.447 nan 8.280 nan 0.000 0.468 177 Y N 2.121 122.411 120.300 -0.016 0.000 2.345 177 Y HA 0.630 5.182 4.550 0.003 0.000 0.331 177 Y C -1.454 174.343 175.900 -0.172 0.000 0.959 177 Y CA -1.793 56.257 58.100 -0.084 0.000 1.204 177 Y CB 0.768 39.187 38.460 -0.068 0.000 1.135 177 Y HN 0.339 nan 8.280 nan 0.000 0.477 178 V N 6.651 126.266 119.914 -0.498 0.000 2.318 178 V HA 0.495 4.617 4.120 0.003 0.000 0.271 178 V C 0.663 176.163 176.094 -0.991 0.000 1.030 178 V CA -0.398 61.434 62.300 -0.780 0.000 0.844 178 V CB 0.825 32.154 31.823 -0.823 0.000 1.015 178 V HN 0.998 nan 8.190 nan 0.000 0.460 179 G N 3.575 111.753 108.800 -1.037 0.000 2.339 179 G HA2 0.482 4.444 3.960 0.003 0.000 0.287 179 G HA3 0.482 4.444 3.960 0.003 0.000 0.287 179 G C -0.435 174.272 174.900 -0.323 0.000 1.163 179 G CA -0.278 44.422 45.100 -0.667 0.000 0.872 179 G HN 0.706 nan 8.290 nan 0.000 0.464 180 E N 1.344 121.438 120.200 -0.175 0.000 2.166 180 E HA 0.403 4.755 4.350 0.003 0.000 0.275 180 E C -0.871 175.689 176.600 -0.067 0.000 0.941 180 E CA -0.704 55.726 56.400 0.050 0.000 0.784 180 E CB 1.293 31.176 29.700 0.305 0.000 1.115 180 E HN 0.331 nan 8.360 nan 0.000 0.399 181 Q N 3.537 123.242 119.800 -0.158 0.000 2.310 181 Q HA 0.186 4.528 4.340 0.003 0.000 0.270 181 Q C -1.716 174.037 176.000 -0.412 0.000 1.025 181 Q CA -0.818 54.763 55.803 -0.371 0.000 0.772 181 Q CB 1.253 29.603 28.738 -0.646 0.000 1.253 181 Q HN 0.533 nan 8.270 nan 0.000 0.450 182 D N 3.369 123.577 120.400 -0.319 0.000 2.317 182 D HA 0.221 4.863 4.640 0.003 0.000 0.252 182 D C -0.754 175.322 176.300 -0.373 0.000 1.174 182 D CA -0.059 53.761 54.000 -0.301 0.000 0.866 182 D CB 0.335 41.054 40.800 -0.136 0.000 1.127 182 D HN 0.200 nan 8.370 nan 0.000 0.467 183 F N 1.203 120.999 119.950 -0.256 0.000 2.492 183 F HA 0.358 4.887 4.527 0.003 0.000 0.327 183 F C -0.403 175.170 175.800 -0.378 0.000 1.079 183 F CA -1.051 56.852 58.000 -0.162 0.000 0.967 183 F CB 1.493 40.401 39.000 -0.153 0.000 1.169 183 F HN 0.194 nan 8.300 nan 0.000 0.472 184 Y N 1.758 122.233 120.300 0.291 0.000 2.749 184 Y HA 0.491 5.043 4.550 0.003 0.000 0.343 184 Y C -0.669 175.352 175.900 0.202 0.000 1.015 184 Y CA -0.987 57.239 58.100 0.209 0.000 1.270 184 Y CB 1.037 39.584 38.460 0.146 0.000 1.097 184 Y HN 0.145 nan 8.280 nan 0.000 0.571 185 V N 4.731 124.824 119.914 0.298 0.000 2.383 185 V HA 0.382 4.504 4.120 0.003 0.000 0.275 185 V C -2.165 174.172 176.094 0.406 0.000 1.036 185 V CA -2.322 60.142 62.300 0.274 0.000 0.889 185 V CB 1.244 33.092 31.823 0.041 0.000 0.985 185 V HN 0.409 nan 8.190 nan 0.000 0.459 186 P HA 0.330 nan 4.420 nan 0.000 0.269 186 P C -0.473 176.996 177.300 0.282 0.000 1.215 186 P CA -0.179 63.103 63.100 0.304 0.000 0.780 186 P CB 0.629 32.528 31.700 0.331 0.000 0.898 187 R N 1.200 121.778 120.500 0.130 0.000 2.803 187 R HA 0.353 4.695 4.340 0.003 0.000 0.276 187 R C -0.106 176.193 176.300 -0.001 0.000 0.978 187 R CA -0.858 55.236 56.100 -0.010 0.000 0.939 187 R CB 1.170 31.364 30.300 -0.177 0.000 1.179 187 R HN 0.511 nan 8.270 nan 0.000 0.472 188 D N -0.077 120.303 120.400 -0.033 0.000 2.414 188 D HA -0.079 4.563 4.640 0.003 0.000 0.251 188 D C 0.714 176.992 176.300 -0.038 0.000 1.252 188 D CA -0.397 53.587 54.000 -0.026 0.000 0.999 188 D CB 0.476 41.256 40.800 -0.033 0.000 1.093 188 D HN 0.661 nan 8.370 nan 0.000 0.515 189 E N -0.793 119.391 120.200 -0.027 0.000 2.409 189 E HA -0.182 4.170 4.350 0.003 0.000 0.198 189 E C 0.617 177.194 176.600 -0.038 0.000 1.024 189 E CA 0.525 56.909 56.400 -0.027 0.000 0.861 189 E CB -0.408 29.282 29.700 -0.017 0.000 0.788 189 E HN 0.285 nan 8.360 nan 0.000 0.521 190 N N 0.597 119.270 118.700 -0.046 0.000 2.398 190 N HA 0.025 4.767 4.740 0.003 0.000 0.188 190 N C 0.988 176.451 175.510 -0.078 0.000 1.122 190 N CA 0.953 53.971 53.050 -0.052 0.000 0.866 190 N CB 1.022 39.482 38.487 -0.045 0.000 0.970 190 N HN 0.467 nan 8.380 nan 0.000 0.462 191 G N 0.771 109.508 108.800 -0.105 0.000 2.141 191 G HA2 -0.277 3.685 3.960 0.003 0.000 0.242 191 G HA3 -0.277 3.685 3.960 0.003 0.000 0.242 191 G C -0.058 174.684 174.900 -0.263 0.000 0.982 191 G CA 0.044 45.040 45.100 -0.174 0.000 0.662 191 G HN 0.228 nan 8.290 nan 0.000 0.527 192 K N 0.081 120.370 120.400 -0.185 0.000 2.172 192 K HA 0.582 4.904 4.320 0.003 0.000 0.276 192 K C 0.175 176.683 176.600 -0.155 0.000 1.013 192 K CA -0.600 55.589 56.287 -0.164 0.000 0.913 192 K CB 0.389 32.850 32.500 -0.065 0.000 1.055 192 K HN 0.271 nan 8.250 nan 0.000 0.461 193 Y N 2.059 122.368 120.300 0.015 0.000 2.526 193 Y HA 0.003 4.555 4.550 0.003 0.000 0.330 193 Y C 0.783 176.678 175.900 -0.010 0.000 1.156 193 Y CA 0.169 58.287 58.100 0.030 0.000 1.419 193 Y CB 0.526 39.016 38.460 0.051 0.000 1.250 193 Y HN 0.279 nan 8.280 nan 0.000 0.540 194 K N 3.689 124.172 120.400 0.137 0.000 2.126 194 K HA 0.356 4.678 4.320 0.003 0.000 0.257 194 K C -0.559 175.964 176.600 -0.127 0.000 1.007 194 K CA -0.736 55.508 56.287 -0.072 0.000 0.928 194 K CB 0.799 33.190 32.500 -0.182 0.000 1.013 194 K HN 0.523 nan 8.250 nan 0.000 0.473 195 K N 1.236 121.450 120.400 -0.310 0.000 2.267 195 K HA 0.427 4.749 4.320 0.003 0.000 0.246 195 K C -1.282 175.046 176.600 -0.454 0.000 0.954 195 K CA -0.768 55.397 56.287 -0.203 0.000 0.824 195 K CB 1.322 33.777 32.500 -0.076 0.000 1.167 195 K HN 0.380 nan 8.250 nan 0.000 0.431 196 Y N -0.156 120.244 120.300 0.167 0.000 2.553 196 Y HA 0.166 4.718 4.550 0.003 0.000 0.347 196 Y C 1.016 177.064 175.900 0.247 0.000 1.019 196 Y CA -0.822 57.380 58.100 0.171 0.000 1.032 196 Y CB 1.898 40.438 38.460 0.134 0.000 1.284 196 Y HN 0.631 nan 8.280 nan 0.000 0.466 197 E N 1.368 121.732 120.200 0.274 0.000 2.028 197 E HA 0.096 4.448 4.350 0.003 0.000 0.190 197 E C 0.079 176.775 176.600 0.161 0.000 0.984 197 E CA 1.036 57.551 56.400 0.193 0.000 0.800 197 E CB 0.185 29.952 29.700 0.112 0.000 0.758 197 E HN 0.557 nan 8.360 nan 0.000 0.448 198 A N 0.287 123.095 122.820 -0.021 0.000 2.384 198 A HA 0.402 4.724 4.320 0.003 0.000 0.312 198 A C -2.180 175.074 177.584 -0.549 0.000 1.113 198 A CA -1.454 50.465 52.037 -0.197 0.000 0.779 198 A CB 0.853 19.823 19.000 -0.049 0.000 1.307 198 A HN -0.190 nan 8.150 nan 0.000 0.436 199 P HA -0.145 nan 4.420 nan 0.000 0.215 199 P C 1.626 178.976 177.300 0.084 0.000 1.157 199 P CA 2.317 65.261 63.100 -0.259 0.000 0.874 199 P CB 0.115 31.812 31.700 -0.004 0.000 0.790 200 G N -0.464 108.392 108.800 0.094 0.000 2.470 200 G HA2 -0.227 3.735 3.960 0.003 0.000 0.220 200 G HA3 -0.227 3.735 3.960 0.003 0.000 0.220 200 G C 1.137 175.993 174.900 -0.074 0.000 1.121 200 G CA 0.691 45.809 45.100 0.031 0.000 0.766 200 G HN 0.196 nan 8.290 nan 0.000 0.553 201 D N 0.995 121.350 120.400 -0.076 0.000 2.218 201 D HA -0.027 4.615 4.640 0.003 0.000 0.204 201 D C 2.615 178.752 176.300 -0.272 0.000 0.976 201 D CA 1.108 55.075 54.000 -0.054 0.000 0.853 201 D CB -0.130 40.731 40.800 0.101 0.000 0.939 201 D HN 0.369 nan 8.370 nan 0.000 0.481 202 A N -0.334 122.154 122.820 -0.553 0.000 2.169 202 A HA -0.066 4.256 4.320 0.003 0.000 0.212 202 A C 1.866 179.176 177.584 -0.457 0.000 1.153 202 A CA 0.065 51.471 52.037 -1.051 0.000 0.756 202 A CB -0.560 17.890 19.000 -0.917 0.000 0.813 202 A HN 0.209 nan 8.150 nan 0.000 0.471 203 Y N 0.914 120.934 120.300 -0.468 0.000 2.040 203 Y HA -0.333 4.219 4.550 0.003 0.000 0.275 203 Y C 2.344 177.963 175.900 -0.468 0.000 1.171 203 Y CA 2.639 60.311 58.100 -0.713 0.000 1.123 203 Y CB -0.209 37.686 38.460 -0.941 0.000 0.963 203 Y HN 0.489 nan 8.280 nan 0.000 0.493 204 E N -0.451 119.643 120.200 -0.178 0.000 2.051 204 E HA -0.232 4.120 4.350 0.003 0.000 0.192 204 E C 1.760 178.264 176.600 -0.159 0.000 0.991 204 E CA 1.542 57.862 56.400 -0.133 0.000 0.799 204 E CB -0.162 29.527 29.700 -0.017 0.000 0.748 204 E HN 0.521 nan 8.360 nan 0.000 0.449 205 D N -0.359 119.974 120.400 -0.112 0.000 2.144 205 D HA -0.120 4.523 4.640 0.003 0.000 0.199 205 D C 1.882 178.154 176.300 -0.047 0.000 0.984 205 D CA 1.455 55.439 54.000 -0.027 0.000 0.834 205 D CB -0.395 40.462 40.800 0.095 0.000 0.955 205 D HN 0.187 nan 8.370 nan 0.000 0.465 206 T N 0.261 114.732 114.554 -0.137 0.000 2.770 206 T HA -0.061 4.291 4.350 0.003 0.000 0.263 206 T C 2.272 176.893 174.700 -0.132 0.000 1.039 206 T CA 0.535 62.597 62.100 -0.063 0.000 1.142 206 T CB -0.294 68.575 68.868 0.002 0.000 0.868 206 T HN -0.041 nan 8.240 nan 0.000 0.435 207 V N 1.923 121.634 119.914 -0.338 0.000 2.332 207 V HA -0.230 3.892 4.120 0.003 0.000 0.248 207 V C 2.531 178.522 176.094 -0.171 0.000 1.055 207 V CA 1.803 63.906 62.300 -0.329 0.000 1.038 207 V CB -0.575 30.952 31.823 -0.493 0.000 0.651 207 V HN 0.471 nan 8.190 nan 0.000 0.450 208 K N -0.009 120.321 120.400 -0.116 0.000 2.032 208 K HA -0.188 4.134 4.320 0.003 0.000 0.209 208 K C 2.015 178.611 176.600 -0.006 0.000 1.048 208 K CA 2.002 58.261 56.287 -0.046 0.000 0.927 208 K CB -0.202 32.287 32.500 -0.019 0.000 0.712 208 K HN 0.373 nan 8.250 nan 0.000 0.441 209 V N 1.469 121.404 119.914 0.034 0.000 2.343 209 V HA -0.271 3.851 4.120 0.003 0.000 0.247 209 V C 2.417 178.574 176.094 0.105 0.000 1.051 209 V CA 1.992 64.368 62.300 0.126 0.000 1.036 209 V CB -0.466 31.495 31.823 0.231 0.000 0.654 209 V HN 0.374 nan 8.190 nan 0.000 0.451 210 M N -0.485 119.052 119.600 -0.104 0.000 2.144 210 M HA -0.219 4.263 4.480 0.003 0.000 0.260 210 M C 2.384 178.548 176.300 -0.227 0.000 1.067 210 M CA 1.906 56.929 55.300 -0.463 0.000 1.095 210 M CB -0.511 31.800 32.600 -0.482 0.000 1.365 210 M HN 0.177 nan 8.290 nan 0.000 0.406 211 R N -0.303 120.132 120.500 -0.109 0.000 2.189 211 R HA -0.087 4.255 4.340 0.003 0.000 0.223 211 R C 2.214 178.511 176.300 -0.005 0.000 1.092 211 R CA 1.704 57.771 56.100 -0.055 0.000 0.989 211 R CB -0.608 29.666 30.300 -0.043 0.000 0.876 211 R HN 0.547 nan 8.270 nan 0.000 0.457 212 T N -1.528 113.045 114.554 0.031 0.000 3.072 212 T HA 0.017 4.369 4.350 0.003 0.000 0.266 212 T C 1.149 175.902 174.700 0.088 0.000 1.127 212 T CA 0.384 62.522 62.100 0.063 0.000 1.107 212 T CB -0.184 68.738 68.868 0.090 0.000 0.910 212 T HN 0.306 nan 8.240 nan 0.000 0.513 213 L N 0.201 121.486 121.223 0.104 0.000 4.179 213 L HA -0.141 4.201 4.340 0.003 0.000 0.418 213 L C -0.484 176.522 176.870 0.227 0.000 1.168 213 L CA 0.626 55.556 54.840 0.149 0.000 0.972 213 L CB -2.860 39.249 42.059 0.083 0.000 2.005 213 L HN 0.390 nan 8.230 nan 0.000 0.935 214 T N 0.500 115.219 114.554 0.275 0.000 2.912 214 T HA 0.461 4.813 4.350 0.003 0.000 0.326 214 T C -2.209 172.561 174.700 0.117 0.000 1.080 214 T CA -1.094 61.105 62.100 0.164 0.000 1.000 214 T CB 1.849 70.776 68.868 0.099 0.000 1.008 214 T HN -0.055 nan 8.240 nan 0.000 0.473 215 P HA 0.168 nan 4.420 nan 0.000 0.272 215 P C 1.119 178.293 177.300 -0.211 0.000 1.223 215 P CA -0.323 62.443 63.100 -0.558 0.000 0.784 215 P CB 0.672 31.996 31.700 -0.626 0.000 0.923 216 T N -1.703 112.774 114.554 -0.129 0.000 3.014 216 T HA 0.009 4.361 4.350 0.003 0.000 0.263 216 T C 0.200 174.758 174.700 -0.236 0.000 1.078 216 T CA 0.940 63.029 62.100 -0.018 0.000 1.135 216 T CB -0.567 68.454 68.868 0.256 0.000 0.895 216 T HN 0.503 nan 8.240 nan 0.000 0.480 217 H N -0.778 118.220 119.070 -0.120 0.000 2.954 217 H HA 0.664 5.222 4.556 0.003 0.000 0.361 217 H C -1.578 173.666 175.328 -0.140 0.000 1.122 217 H CA -0.809 55.182 56.048 -0.095 0.000 1.217 217 H CB 2.279 32.027 29.762 -0.022 0.000 1.776 217 H HN 0.009 nan 8.280 nan 0.000 0.533 218 V N 3.743 123.615 119.914 -0.069 0.000 2.380 218 V HA 0.465 4.587 4.120 0.003 0.000 0.286 218 V C -0.482 175.461 176.094 -0.252 0.000 1.015 218 V CA -0.762 61.436 62.300 -0.170 0.000 0.834 218 V CB 1.236 32.943 31.823 -0.194 0.000 1.009 218 V HN 0.639 nan 8.190 nan 0.000 0.428 219 V N 1.245 121.024 119.914 -0.225 0.000 3.001 219 V HA 0.777 4.899 4.120 0.003 0.000 0.314 219 V C -1.029 174.947 176.094 -0.197 0.000 1.099 219 V CA -0.837 61.309 62.300 -0.257 0.000 0.989 219 V CB 2.352 34.148 31.823 -0.045 0.000 1.040 219 V HN 0.409 nan 8.190 nan 0.000 0.434 220 F N 1.583 121.460 119.950 -0.122 0.000 2.421 220 F HA 0.560 5.089 4.527 0.003 0.000 0.337 220 F C 1.262 176.964 175.800 -0.164 0.000 1.105 220 F CA -0.762 57.135 58.000 -0.173 0.000 1.049 220 F CB 0.414 39.314 39.000 -0.165 0.000 1.139 220 F HN 0.929 nan 8.300 nan 0.000 0.479 221 N N 1.501 120.196 118.700 -0.008 0.000 2.735 221 N HA -0.235 4.507 4.740 0.003 0.000 0.248 221 N C 1.011 176.519 175.510 -0.004 0.000 1.083 221 N CA 0.605 53.620 53.050 -0.058 0.000 0.703 221 N CB -0.728 37.711 38.487 -0.080 0.000 1.005 221 N HN 1.174 nan 8.380 nan 0.000 0.550 222 G N -2.036 106.780 108.800 0.027 0.000 2.199 222 G HA2 -0.040 3.922 3.960 0.003 0.000 0.254 222 G HA3 -0.040 3.922 3.960 0.003 0.000 0.254 222 G C -0.032 174.941 174.900 0.122 0.000 0.982 222 G CA 0.664 45.831 45.100 0.112 0.000 0.632 222 G HN 1.332 nan 8.290 nan 0.000 0.529 223 A N -1.239 121.610 122.820 0.048 0.000 2.605 223 A HA 0.753 5.075 4.320 0.003 0.000 0.294 223 A C -0.178 177.388 177.584 -0.030 0.000 1.062 223 A CA 0.101 52.138 52.037 -0.001 0.000 0.682 223 A CB 1.136 20.116 19.000 -0.033 0.000 1.278 223 A HN 1.447 nan 8.150 nan 0.000 0.410 224 V N 1.664 121.557 119.914 -0.035 0.000 2.557 224 V HA 0.367 4.489 4.120 0.003 0.000 0.301 224 V C 1.694 177.754 176.094 -0.058 0.000 1.026 224 V CA 2.173 64.440 62.300 -0.056 0.000 1.137 224 V CB 0.292 32.102 31.823 -0.022 0.000 0.917 224 V HN 2.462 nan 8.190 nan 0.000 0.484 225 G N 4.087 112.836 108.800 -0.084 0.000 2.162 225 G HA2 -0.263 3.699 3.960 0.003 0.000 0.260 225 G HA3 -0.263 3.699 3.960 0.003 0.000 0.260 225 G C 1.008 175.871 174.900 -0.062 0.000 0.976 225 G CA 0.517 45.571 45.100 -0.077 0.000 0.655 225 G HN 1.408 nan 8.290 nan 0.000 0.533 226 A N -0.509 122.281 122.820 -0.049 0.000 2.024 226 A HA 0.302 4.624 4.320 0.003 0.000 0.220 226 A C 1.863 179.414 177.584 -0.055 0.000 1.164 226 A CA 1.664 53.679 52.037 -0.036 0.000 0.643 226 A CB -0.148 18.838 19.000 -0.022 0.000 0.806 226 A HN 0.986 nan 8.150 nan 0.000 0.451 227 L N 0.584 121.763 121.223 -0.074 0.000 3.154 227 L HA 0.213 4.555 4.340 0.003 0.000 0.266 227 L C 0.391 177.170 176.870 -0.151 0.000 1.300 227 L CA -0.011 54.749 54.840 -0.133 0.000 1.028 227 L CB 0.009 41.966 42.059 -0.170 0.000 1.412 227 L HN 0.431 nan 8.230 nan 0.000 0.564 228 T N -4.431 110.049 114.554 -0.124 0.000 2.888 228 T HA 0.808 5.160 4.350 0.003 0.000 0.288 228 T C 0.748 175.471 174.700 0.039 0.000 1.063 228 T CA 0.073 62.101 62.100 -0.120 0.000 1.010 228 T CB 2.492 71.159 68.868 -0.335 0.000 1.214 228 T HN 0.269 nan 8.240 nan 0.000 0.533 229 G N 1.319 110.225 108.800 0.177 0.000 2.596 229 G HA2 -0.296 3.666 3.960 0.003 0.000 0.304 229 G HA3 -0.296 3.666 3.960 0.003 0.000 0.304 229 G C 0.330 175.281 174.900 0.085 0.000 1.189 229 G CA 0.659 45.834 45.100 0.126 0.000 0.986 229 G HN 0.819 nan 8.290 nan 0.000 0.548 230 D N 1.330 121.764 120.400 0.057 0.000 2.363 230 D HA 0.129 4.771 4.640 0.003 0.000 0.226 230 D C 1.795 178.123 176.300 0.046 0.000 1.020 230 D CA 0.810 54.840 54.000 0.049 0.000 0.892 230 D CB 0.144 40.970 40.800 0.043 0.000 0.900 230 D HN 0.529 nan 8.370 nan 0.000 0.531 231 K N 0.157 120.574 120.400 0.029 0.000 2.478 231 K HA 0.340 4.662 4.320 0.003 0.000 0.205 231 K C 0.238 176.800 176.600 -0.064 0.000 1.033 231 K CA -0.307 55.985 56.287 0.008 0.000 1.091 231 K CB 1.460 33.962 32.500 0.004 0.000 0.844 231 K HN -0.077 nan 8.250 nan 0.000 0.507 232 A N 1.423 124.220 122.820 -0.039 0.000 2.531 232 A HA 0.129 4.451 4.320 0.003 0.000 0.236 232 A C 0.338 177.774 177.584 -0.247 0.000 1.062 232 A CA 0.101 52.080 52.037 -0.098 0.000 0.760 232 A CB 0.005 19.030 19.000 0.043 0.000 0.995 232 A HN 0.261 nan 8.150 nan 0.000 0.501 233 M N 1.452 120.696 119.600 -0.593 0.000 2.198 233 M HA 0.332 4.814 4.480 0.003 0.000 0.315 233 M C 0.816 176.864 176.300 -0.421 0.000 1.134 233 M CA 0.476 55.225 55.300 -0.918 0.000 1.171 233 M CB 0.770 32.110 32.600 -2.101 0.000 1.413 233 M HN 0.869 nan 8.290 nan 0.000 0.467 234 T N -0.861 113.662 114.554 -0.052 0.000 2.916 234 T HA 0.939 5.291 4.350 0.003 0.000 0.292 234 T C -0.888 173.935 174.700 0.205 0.000 1.055 234 T CA -0.897 61.279 62.100 0.128 0.000 1.009 234 T CB 2.028 70.975 68.868 0.131 0.000 1.118 234 T HN 0.879 nan 8.240 nan 0.000 0.497 235 A N 0.514 123.329 122.820 -0.009 0.000 2.581 235 A HA 0.975 5.297 4.320 0.003 0.000 0.290 235 A C -1.214 176.276 177.584 -0.157 0.000 1.119 235 A CA -0.721 51.227 52.037 -0.149 0.000 0.670 235 A CB 0.906 19.556 19.000 -0.582 0.000 1.280 235 A HN 1.768 nan 8.150 nan 0.000 0.425 236 A N -0.263 122.492 122.820 -0.108 0.000 2.401 236 A HA 0.694 5.016 4.320 0.003 0.000 0.310 236 A C -0.328 177.247 177.584 -0.014 0.000 1.075 236 A CA -0.516 51.497 52.037 -0.040 0.000 0.746 236 A CB 0.978 19.982 19.000 0.007 0.000 1.277 236 A HN 1.673 nan 8.150 nan 0.000 0.425 237 V N 1.608 121.542 119.914 0.033 0.000 2.681 237 V HA 0.319 4.441 4.120 0.003 0.000 0.306 237 V C 1.676 177.797 176.094 0.045 0.000 1.077 237 V CA 2.264 64.605 62.300 0.069 0.000 1.224 237 V CB 0.146 32.012 31.823 0.070 0.000 0.879 237 V HN 2.158 nan 8.190 nan 0.000 0.494 238 G N 3.364 112.186 108.800 0.037 0.000 2.217 238 G HA2 -0.214 3.748 3.960 0.003 0.000 0.246 238 G HA3 -0.214 3.748 3.960 0.003 0.000 0.246 238 G C 0.124 175.037 174.900 0.021 0.000 0.990 238 G CA 0.198 45.307 45.100 0.016 0.000 0.627 238 G HN 0.674 nan 8.290 nan 0.000 0.522 239 E N 0.952 121.177 120.200 0.042 0.000 2.354 239 E HA 0.398 4.750 4.350 0.003 0.000 0.269 239 E C 0.015 176.633 176.600 0.030 0.000 1.036 239 E CA 0.012 56.441 56.400 0.048 0.000 0.876 239 E CB 0.520 30.255 29.700 0.059 0.000 1.009 239 E HN 0.329 nan 8.360 nan 0.000 0.416 240 K N 1.932 122.322 120.400 -0.016 0.000 2.240 240 K HA 0.374 4.696 4.320 0.003 0.000 0.271 240 K C -1.006 175.463 176.600 -0.217 0.000 1.018 240 K CA -0.516 55.663 56.287 -0.180 0.000 0.874 240 K CB 1.592 34.035 32.500 -0.094 0.000 1.098 240 K HN 0.144 nan 8.250 nan 0.000 0.458 241 V N 4.271 124.001 119.914 -0.307 0.000 2.540 241 V HA 0.301 4.423 4.120 0.003 0.000 0.302 241 V C -0.754 175.164 176.094 -0.292 0.000 1.035 241 V CA -1.039 61.174 62.300 -0.145 0.000 0.873 241 V CB 1.613 33.533 31.823 0.162 0.000 0.992 241 V HN 0.580 nan 8.190 nan 0.000 0.428 242 L N 6.211 127.269 121.223 -0.275 0.000 2.276 242 L HA 0.594 4.936 4.340 0.003 0.000 0.286 242 L C -0.465 176.380 176.870 -0.042 0.000 1.061 242 L CA 0.303 55.034 54.840 -0.182 0.000 0.807 242 L CB 0.881 42.694 42.059 -0.409 0.000 1.177 242 L HN 0.538 nan 8.230 nan 0.000 0.429 243 I N 6.111 126.736 120.570 0.090 0.000 2.359 243 I HA 0.297 4.469 4.170 0.003 0.000 0.284 243 I C -0.578 175.663 176.117 0.207 0.000 1.018 243 I CA -0.793 60.593 61.300 0.144 0.000 1.173 243 I CB 1.439 39.514 38.000 0.125 0.000 1.326 243 I HN 0.225 nan 8.210 nan 0.000 0.462 244 V N 5.571 125.593 119.914 0.180 0.000 2.546 244 V HA 0.263 4.385 4.120 0.003 0.000 0.284 244 V C -0.413 175.877 176.094 0.328 0.000 1.050 244 V CA -0.338 62.106 62.300 0.239 0.000 0.981 244 V CB 1.183 33.099 31.823 0.156 0.000 0.990 244 V HN 0.657 nan 8.190 nan 0.000 0.474 245 H N 2.313 121.530 119.070 0.246 0.000 2.759 245 H HA 0.641 5.199 4.556 0.003 0.000 0.354 245 H C -0.427 175.008 175.328 0.178 0.000 1.074 245 H CA -0.155 56.009 56.048 0.194 0.000 1.226 245 H CB 1.675 31.581 29.762 0.240 0.000 1.648 245 H HN 0.812 nan 8.280 nan 0.000 0.529 246 S N 4.575 120.429 115.700 0.256 0.000 2.570 246 S HA 0.484 4.956 4.470 0.003 0.000 0.286 246 S C -1.249 173.442 174.600 0.151 0.000 1.099 246 S CA -0.946 57.382 58.200 0.213 0.000 0.913 246 S CB 2.479 65.796 63.200 0.195 0.000 1.085 246 S HN 0.596 nan 8.310 nan 0.000 0.480 247 Q N 0.710 120.567 119.800 0.094 0.000 2.309 247 Q HA 0.523 4.865 4.340 0.003 0.000 0.254 247 Q C 0.082 176.081 176.000 -0.001 0.000 0.938 247 Q CA -0.352 55.474 55.803 0.038 0.000 0.789 247 Q CB 1.696 30.461 28.738 0.044 0.000 1.313 247 Q HN 0.974 nan 8.270 nan 0.000 0.438 248 A N 3.146 125.943 122.820 -0.039 0.000 2.123 248 A HA -0.021 4.301 4.320 0.003 0.000 0.214 248 A C 1.192 178.723 177.584 -0.089 0.000 1.152 248 A CA 1.453 53.446 52.037 -0.074 0.000 0.728 248 A CB 0.179 19.103 19.000 -0.127 0.000 0.814 248 A HN 0.619 nan 8.150 nan 0.000 0.464 249 N N -1.694 116.974 118.700 -0.053 0.000 2.266 249 N HA 0.138 4.880 4.740 0.003 0.000 0.217 249 N C 0.134 175.651 175.510 0.010 0.000 1.211 249 N CA 0.046 53.077 53.050 -0.032 0.000 0.881 249 N CB 0.534 39.009 38.487 -0.019 0.000 1.153 249 N HN 0.342 nan 8.380 nan 0.000 0.489 250 R N 0.244 120.749 120.500 0.009 0.000 2.604 250 R HA 0.241 4.583 4.340 0.003 0.000 0.270 250 R C -1.533 174.756 176.300 -0.020 0.000 1.052 250 R CA -0.622 55.492 56.100 0.022 0.000 0.902 250 R CB 0.885 31.216 30.300 0.052 0.000 1.233 250 R HN -0.005 nan 8.270 nan 0.000 0.455 251 D N 1.463 121.849 120.400 -0.023 0.000 2.449 251 D HA 0.078 4.720 4.640 0.003 0.000 0.236 251 D C -0.108 176.104 176.300 -0.147 0.000 1.149 251 D CA 0.839 54.751 54.000 -0.147 0.000 0.878 251 D CB 1.395 42.207 40.800 0.020 0.000 1.198 251 D HN 0.449 nan 8.370 nan 0.000 0.446 252 T N -0.336 114.035 114.554 -0.306 0.000 2.841 252 T HA 0.596 4.948 4.350 0.003 0.000 0.296 252 T C -1.354 173.178 174.700 -0.280 0.000 1.166 252 T CA -1.004 60.975 62.100 -0.201 0.000 1.007 252 T CB 1.084 69.885 68.868 -0.111 0.000 1.253 252 T HN 0.516 nan 8.240 nan 0.000 0.511 253 R N 1.772 122.160 120.500 -0.187 0.000 2.639 253 R HA 0.387 4.729 4.340 0.003 0.000 0.273 253 R C -3.192 172.870 176.300 -0.396 0.000 1.732 253 R CA -1.781 54.222 56.100 -0.162 0.000 1.586 253 R CB 0.665 31.003 30.300 0.063 0.000 1.263 253 R HN 0.317 nan 8.270 nan 0.000 0.615 254 P HA 0.015 nan 4.420 nan 0.000 0.268 254 P C -1.055 175.459 177.300 -1.310 0.000 1.205 254 P CA 0.200 62.652 63.100 -1.081 0.000 0.771 254 P CB 0.431 31.429 31.700 -1.171 0.000 0.858 255 H N 1.829 120.267 119.070 -1.052 0.000 2.877 255 H HA 0.473 5.031 4.556 0.003 0.000 0.347 255 H C -1.489 173.595 175.328 -0.407 0.000 1.042 255 H CA -0.931 54.683 56.048 -0.723 0.000 1.276 255 H CB 0.812 30.427 29.762 -0.244 0.000 1.681 255 H HN 0.168 nan 8.280 nan 0.000 0.521 256 L N 7.057 128.023 121.223 -0.429 0.000 2.302 256 L HA 0.358 4.700 4.340 0.003 0.000 0.285 256 L C -0.840 176.027 176.870 -0.005 0.000 1.090 256 L CA -0.057 54.784 54.840 0.001 0.000 0.866 256 L CB -0.377 41.689 42.059 0.012 0.000 1.244 256 L HN 0.628 nan 8.230 nan 0.000 0.435 257 I N 6.381 127.156 120.570 0.342 0.000 2.578 257 I HA 0.217 4.389 4.170 0.003 0.000 0.286 257 I C 1.436 177.696 176.117 0.238 0.000 1.126 257 I CA 0.986 62.502 61.300 0.360 0.000 1.380 257 I CB -0.062 38.138 38.000 0.334 0.000 1.408 257 I HN 0.899 nan 8.210 nan 0.000 0.532 258 G N 4.101 112.974 108.800 0.120 0.000 2.213 258 G HA2 -0.160 3.802 3.960 0.003 0.000 0.226 258 G HA3 -0.160 3.802 3.960 0.003 0.000 0.226 258 G C 0.319 175.326 174.900 0.178 0.000 0.992 258 G CA -0.233 44.883 45.100 0.026 0.000 0.632 258 G HN 0.953 nan 8.290 nan 0.000 0.511 259 G N -1.342 107.495 108.800 0.062 0.000 3.262 259 G HA2 0.758 4.720 3.960 0.003 0.000 0.229 259 G HA3 0.758 4.720 3.960 0.003 0.000 0.229 259 G C -0.916 173.447 174.900 -0.895 0.000 1.280 259 G CA -0.235 44.679 45.100 -0.311 0.000 0.951 259 G HN 0.576 nan 8.290 nan 0.000 0.589 260 H N -2.498 115.986 119.070 -0.976 0.000 2.966 260 H HA 0.571 5.129 4.556 0.003 0.000 0.330 260 H C -0.002 175.000 175.328 -0.544 0.000 1.292 260 H CA -0.133 55.609 56.048 -0.510 0.000 1.127 260 H CB 1.848 31.470 29.762 -0.233 0.000 1.863 260 H HN 0.773 nan 8.280 nan 0.000 0.543 261 G N 0.293 109.020 108.800 -0.120 0.000 2.607 261 G HA2 0.132 4.094 3.960 0.003 0.000 0.332 261 G HA3 0.132 4.094 3.960 0.003 0.000 0.332 261 G C -0.214 174.529 174.900 -0.262 0.000 1.046 261 G CA -0.387 44.436 45.100 -0.461 0.000 1.099 261 G HN 0.564 nan 8.290 nan 0.000 0.451 262 D N 1.270 121.623 120.400 -0.078 0.000 2.104 262 D HA -0.075 4.567 4.640 0.003 0.000 0.194 262 D C -0.058 175.847 176.300 -0.658 0.000 0.994 262 D CA 1.586 55.439 54.000 -0.244 0.000 0.830 262 D CB 0.069 40.842 40.800 -0.044 0.000 0.959 262 D HN 0.507 nan 8.370 nan 0.000 0.452 263 Y N -0.742 119.448 120.300 -0.184 0.000 2.361 263 Y HA 0.478 5.030 4.550 0.003 0.000 0.337 263 Y C -0.408 175.153 175.900 -0.565 0.000 0.965 263 Y CA -0.924 56.902 58.100 -0.457 0.000 1.091 263 Y CB 2.202 40.278 38.460 -0.641 0.000 1.182 263 Y HN -0.406 nan 8.280 nan 0.000 0.450 264 V N 2.848 122.458 119.914 -0.508 0.000 2.443 264 V HA 0.207 4.330 4.120 0.003 0.000 0.293 264 V C -0.886 175.002 176.094 -0.342 0.000 1.021 264 V CA -1.149 60.874 62.300 -0.461 0.000 0.848 264 V CB 1.317 32.757 31.823 -0.637 0.000 0.998 264 V HN 0.786 nan 8.190 nan 0.000 0.424 265 W N 4.080 125.387 121.300 0.011 0.000 2.072 265 W HA 0.323 4.985 4.660 0.003 0.000 0.413 265 W C 1.150 177.672 176.519 0.004 0.000 0.865 265 W CA -0.242 57.131 57.345 0.047 0.000 1.579 265 W CB 0.432 29.969 29.460 0.128 0.000 1.720 265 W HN 0.829 nan 8.180 nan 0.000 0.301 266 A N 1.801 124.705 122.820 0.140 0.000 1.940 266 A HA -0.226 4.096 4.320 0.003 0.000 0.219 266 A C 2.140 179.809 177.584 0.143 0.000 1.176 266 A CA 2.405 54.541 52.037 0.165 0.000 0.631 266 A CB -0.675 18.435 19.000 0.183 0.000 0.814 266 A HN 0.477 nan 8.150 nan 0.000 0.446 267 T N -4.313 110.309 114.554 0.113 0.000 3.118 267 T HA 0.345 4.697 4.350 0.003 0.000 0.260 267 T C 1.487 176.159 174.700 -0.047 0.000 1.139 267 T CA 1.164 63.292 62.100 0.048 0.000 1.085 267 T CB -0.215 68.680 68.868 0.044 0.000 0.934 267 T HN 1.746 nan 8.240 nan 0.000 0.518 268 G N 1.315 110.097 108.800 -0.030 0.000 2.184 268 G HA2 -0.216 3.747 3.960 0.003 0.000 0.264 268 G HA3 -0.216 3.747 3.960 0.003 0.000 0.264 268 G C -0.093 174.474 174.900 -0.555 0.000 0.975 268 G CA 0.149 45.112 45.100 -0.229 0.000 0.642 268 G HN 0.618 nan 8.290 nan 0.000 0.536 269 K N 0.001 120.198 120.400 -0.339 0.000 2.265 269 K HA 0.581 4.903 4.320 0.003 0.000 0.267 269 K C 0.695 177.211 176.600 -0.142 0.000 0.994 269 K CA -1.176 54.882 56.287 -0.382 0.000 0.860 269 K CB 0.796 33.186 32.500 -0.184 0.000 1.099 269 K HN 0.145 nan 8.250 nan 0.000 0.448 270 F N 0.625 120.512 119.950 -0.105 0.000 2.407 270 F HA -0.089 4.441 4.527 0.004 0.000 0.299 270 F C 1.435 177.294 175.800 0.097 0.000 1.097 270 F CA 0.249 58.167 58.000 -0.137 0.000 1.422 270 F CB 0.186 39.014 39.000 -0.287 0.000 1.067 270 F HN 0.428 nan 8.300 nan 0.000 0.539 271 N N -0.381 118.455 118.700 0.226 0.000 2.494 271 N HA -0.025 4.717 4.740 0.003 0.000 0.182 271 N C 0.166 175.777 175.510 0.168 0.000 1.076 271 N CA 0.590 53.747 53.050 0.177 0.000 0.908 271 N CB -0.208 38.352 38.487 0.123 0.000 0.967 271 N HN -0.014 nan 8.380 nan 0.000 0.449 272 T N 3.074 117.746 114.554 0.196 0.000 2.743 272 T HA 0.308 4.660 4.350 0.003 0.000 0.293 272 T C -2.493 172.355 174.700 0.247 0.000 0.945 272 T CA -1.304 60.902 62.100 0.176 0.000 1.030 272 T CB 1.813 70.763 68.868 0.137 0.000 0.912 272 T HN -0.039 nan 8.240 nan 0.000 0.483 273 P HA 0.164 nan 4.420 nan 0.000 0.266 273 P C -2.369 174.938 177.300 0.011 0.000 1.195 273 P CA -1.182 61.990 63.100 0.120 0.000 0.768 273 P CB -0.272 31.465 31.700 0.061 0.000 0.838 274 P HA 0.115 nan 4.420 nan 0.000 0.275 274 P C -0.534 176.606 177.300 -0.267 0.000 1.228 274 P CA 0.016 62.807 63.100 -0.515 0.000 0.786 274 P CB 0.672 31.670 31.700 -1.171 0.000 0.927 275 D N 0.382 120.645 120.400 -0.228 0.000 2.357 275 D HA 0.236 4.878 4.640 0.003 0.000 0.242 275 D C 0.296 176.454 176.300 -0.237 0.000 1.153 275 D CA 0.119 54.021 54.000 -0.163 0.000 0.918 275 D CB 0.737 41.478 40.800 -0.098 0.000 1.181 275 D HN 0.175 nan 8.370 nan 0.000 0.435 276 V N -2.506 117.282 119.914 -0.210 0.000 3.001 276 V HA 0.437 4.559 4.120 0.003 0.000 0.314 276 V C -0.321 175.638 176.094 -0.226 0.000 1.099 276 V CA -1.004 61.114 62.300 -0.303 0.000 0.989 276 V CB 2.005 33.632 31.823 -0.326 0.000 1.040 276 V HN 0.508 nan 8.190 nan 0.000 0.434 277 D N -0.081 120.163 120.400 -0.261 0.000 2.837 277 D HA -0.142 4.500 4.640 0.003 0.000 0.230 277 D C 0.207 176.469 176.300 -0.064 0.000 1.152 277 D CA 1.020 54.909 54.000 -0.185 0.000 0.736 277 D CB -0.725 39.969 40.800 -0.176 0.000 1.084 277 D HN 0.792 nan 8.370 nan 0.000 0.429 278 Q N 0.214 119.994 119.800 -0.032 0.000 2.332 278 Q HA 0.098 4.440 4.340 0.003 0.000 0.263 278 Q C 1.771 177.933 176.000 0.270 0.000 0.979 278 Q CA 0.303 56.176 55.803 0.116 0.000 0.885 278 Q CB 0.962 29.771 28.738 0.118 0.000 1.218 278 Q HN 0.613 nan 8.270 nan 0.000 0.405 279 E N 1.215 121.568 120.200 0.254 0.000 2.057 279 E HA 0.009 4.361 4.350 0.003 0.000 0.190 279 E C -0.320 176.385 176.600 0.174 0.000 0.969 279 E CA 0.633 57.160 56.400 0.212 0.000 0.812 279 E CB 0.331 30.152 29.700 0.201 0.000 0.777 279 E HN 0.363 nan 8.360 nan 0.000 0.455 280 T N 1.023 115.711 114.554 0.224 0.000 2.991 280 T HA 0.393 4.745 4.350 0.003 0.000 0.303 280 T C -1.427 173.395 174.700 0.204 0.000 1.015 280 T CA -0.859 61.278 62.100 0.061 0.000 1.007 280 T CB 0.847 69.712 68.868 -0.005 0.000 1.034 280 T HN 0.372 nan 8.240 nan 0.000 0.446 281 W N 2.218 123.543 121.300 0.042 0.000 2.594 281 W HA 0.875 5.537 4.660 0.003 0.000 0.365 281 W C -1.200 175.400 176.519 0.135 0.000 1.196 281 W CA -1.449 55.939 57.345 0.071 0.000 1.258 281 W CB 0.622 30.110 29.460 0.046 0.000 1.405 281 W HN 0.515 nan 8.180 nan 0.000 0.640 282 F N 1.865 121.928 119.950 0.188 0.000 2.539 282 F HA 0.628 5.157 4.527 0.003 0.000 0.318 282 F C -1.259 174.602 175.800 0.102 0.000 1.135 282 F CA -1.679 56.362 58.000 0.068 0.000 0.915 282 F CB 1.028 40.057 39.000 0.049 0.000 1.176 282 F HN 0.251 nan 8.300 nan 0.000 0.440 283 I N 8.355 128.580 120.570 -0.576 0.000 2.410 283 I HA 0.371 4.543 4.170 0.003 0.000 0.286 283 I C -2.318 173.379 176.117 -0.700 0.000 1.009 283 I CA -2.105 58.957 61.300 -0.397 0.000 1.111 283 I CB 1.959 39.870 38.000 -0.148 0.000 1.262 283 I HN 0.375 nan 8.210 nan 0.000 0.443 284 P HA 0.102 nan 4.420 nan 0.000 0.274 284 P C 0.184 177.410 177.300 -0.124 0.000 1.231 284 P CA -0.154 62.785 63.100 -0.269 0.000 0.790 284 P CB 0.700 32.424 31.700 0.041 0.000 0.951 285 G N 0.386 109.151 108.800 -0.060 0.000 2.225 285 G HA2 0.275 4.237 3.960 0.003 0.000 0.245 285 G HA3 0.275 4.237 3.960 0.003 0.000 0.245 285 G C 1.009 175.932 174.900 0.038 0.000 1.249 285 G CA 0.401 45.497 45.100 -0.007 0.000 0.919 285 G HN 0.912 nan 8.290 nan 0.000 0.486 286 G N -0.077 108.759 108.800 0.060 0.000 2.130 286 G HA2 0.299 4.261 3.960 0.003 0.000 0.216 286 G HA3 0.299 4.261 3.960 0.003 0.000 0.216 286 G C 0.276 175.318 174.900 0.237 0.000 0.999 286 G CA 0.602 45.810 45.100 0.179 0.000 0.686 286 G HN 2.121 nan 8.290 nan 0.000 0.515 287 A N -1.263 121.627 122.820 0.117 0.000 2.594 287 A HA 1.106 5.428 4.320 0.003 0.000 0.291 287 A C -0.079 177.537 177.584 0.054 0.000 1.105 287 A CA 0.264 52.360 52.037 0.099 0.000 0.694 287 A CB 1.214 20.245 19.000 0.050 0.000 1.291 287 A HN 2.076 nan 8.150 nan 0.000 0.410 288 A N -0.440 122.393 122.820 0.023 0.000 2.337 288 A HA 0.929 5.251 4.320 0.003 0.000 0.331 288 A C 0.212 177.808 177.584 0.020 0.000 1.137 288 A CA -0.064 51.996 52.037 0.038 0.000 0.807 288 A CB 1.411 20.413 19.000 0.003 0.000 1.250 288 A HN 2.182 nan 8.150 nan 0.000 0.468 289 G N -1.180 107.691 108.800 0.118 0.000 2.658 289 G HA2 0.808 4.770 3.960 0.003 0.000 0.292 289 G HA3 0.808 4.770 3.960 0.003 0.000 0.292 289 G C -0.921 174.115 174.900 0.226 0.000 1.320 289 G CA -0.072 45.122 45.100 0.157 0.000 0.933 289 G HN 1.765 nan 8.290 nan 0.000 0.476 290 A N -0.951 122.038 122.820 0.282 0.000 2.455 290 A HA 0.915 5.237 4.320 0.003 0.000 0.300 290 A C -0.413 177.394 177.584 0.370 0.000 1.040 290 A CA 0.005 52.252 52.037 0.351 0.000 0.697 290 A CB 1.580 20.797 19.000 0.362 0.000 1.265 290 A HN 2.124 nan 8.150 nan 0.000 0.407 291 A N 1.230 124.197 122.820 0.245 0.000 2.365 291 A HA 0.803 5.125 4.320 0.003 0.000 0.318 291 A C -1.342 176.376 177.584 0.224 0.000 1.091 291 A CA -0.407 51.642 52.037 0.019 0.000 0.763 291 A CB 0.852 19.601 19.000 -0.420 0.000 1.248 291 A HN 1.421 nan 8.150 nan 0.000 0.442 292 F N 2.355 122.368 119.950 0.105 0.000 2.444 292 F HA 0.668 5.197 4.527 0.003 0.000 0.342 292 F C -1.258 174.643 175.800 0.168 0.000 1.121 292 F CA -0.538 57.590 58.000 0.213 0.000 0.997 292 F CB 1.347 40.556 39.000 0.348 0.000 1.130 292 F HN 0.591 nan 8.300 nan 0.000 0.454 293 Y N 3.630 123.797 120.300 -0.221 0.000 2.457 293 Y HA 0.470 5.022 4.550 0.004 0.000 0.343 293 Y C -0.994 174.720 175.900 -0.311 0.000 0.994 293 Y CA -1.156 56.801 58.100 -0.239 0.000 1.031 293 Y CB 1.996 40.191 38.460 -0.442 0.000 1.246 293 Y HN 0.519 nan 8.280 nan 0.000 0.449 294 T N 7.102 121.219 114.554 -0.728 0.000 2.753 294 T HA 0.366 4.718 4.350 0.003 0.000 0.297 294 T C -0.602 173.437 174.700 -1.101 0.000 0.981 294 T CA -0.243 61.484 62.100 -0.621 0.000 0.956 294 T CB -0.406 68.327 68.868 -0.226 0.000 0.936 294 T HN 0.359 nan 8.240 nan 0.000 0.463 295 F N 2.713 122.240 119.950 -0.705 0.000 2.538 295 F HA 0.138 4.667 4.527 0.003 0.000 0.371 295 F C 1.744 177.397 175.800 -0.246 0.000 1.087 295 F CA 0.131 57.846 58.000 -0.475 0.000 1.250 295 F CB 0.821 39.669 39.000 -0.253 0.000 1.110 295 F HN 0.452 nan 8.300 nan 0.000 0.570 296 Q N 1.373 121.206 119.800 0.054 0.000 2.245 296 Q HA 0.178 4.520 4.340 0.003 0.000 0.236 296 Q C -0.304 175.726 176.000 0.049 0.000 0.842 296 Q CA 0.347 56.166 55.803 0.026 0.000 0.945 296 Q CB 1.044 29.773 28.738 -0.014 0.000 1.122 296 Q HN 0.615 nan 8.270 nan 0.000 0.506 297 Q N 0.901 120.824 119.800 0.205 0.000 2.359 297 Q HA 0.458 4.800 4.340 0.003 0.000 0.274 297 Q C -2.503 173.728 176.000 0.386 0.000 1.074 297 Q CA -1.797 54.095 55.803 0.148 0.000 0.810 297 Q CB 2.997 31.727 28.738 -0.014 0.000 1.342 297 Q HN -0.015 nan 8.270 nan 0.000 0.427 298 P HA 0.476 nan 4.420 nan 0.000 0.276 298 P C 0.104 177.650 177.300 0.409 0.000 1.261 298 P CA 0.347 63.660 63.100 0.354 0.000 0.800 298 P CB 0.967 32.844 31.700 0.295 0.000 1.066 299 G N -0.394 108.590 108.800 0.306 0.000 2.422 299 G HA2 -0.091 3.871 3.960 0.003 0.000 0.607 299 G HA3 -0.091 3.871 3.960 0.003 0.000 0.607 299 G C -1.354 173.693 174.900 0.245 0.000 1.270 299 G CA -0.487 44.742 45.100 0.214 0.000 0.992 299 G HN 0.656 nan 8.290 nan 0.000 0.499 300 I N 0.449 121.089 120.570 0.118 0.000 2.428 300 I HA 0.672 4.844 4.170 0.003 0.000 0.289 300 I C -0.453 175.738 176.117 0.124 0.000 1.019 300 I CA -0.646 60.736 61.300 0.136 0.000 1.351 300 I CB 0.440 38.422 38.000 -0.029 0.000 1.412 300 I HN 0.484 nan 8.210 nan 0.000 0.513 301 Y N 5.529 125.966 120.300 0.228 0.000 2.509 301 Y HA 0.729 5.280 4.550 0.003 0.000 0.341 301 Y C 0.168 176.292 175.900 0.374 0.000 1.038 301 Y CA -0.988 57.301 58.100 0.316 0.000 1.089 301 Y CB 1.829 40.547 38.460 0.430 0.000 1.241 301 Y HN 0.550 nan 8.280 nan 0.000 0.468 302 A N 2.275 125.410 122.820 0.525 0.000 2.303 302 A HA 0.530 4.852 4.320 0.003 0.000 0.320 302 A C -1.989 175.921 177.584 0.544 0.000 1.192 302 A CA -0.578 51.805 52.037 0.576 0.000 0.821 302 A CB 0.097 19.404 19.000 0.512 0.000 1.188 302 A HN 0.702 nan 8.150 nan 0.000 0.492 303 Y N 3.608 124.155 120.300 0.411 0.000 2.342 303 Y HA 0.528 5.080 4.550 0.003 0.000 0.338 303 Y C -0.190 175.877 175.900 0.277 0.000 0.965 303 Y CA -0.449 57.842 58.100 0.319 0.000 1.159 303 Y CB 1.330 40.009 38.460 0.364 0.000 1.157 303 Y HN 0.812 nan 8.280 nan 0.000 0.486 304 V N 3.260 123.066 119.914 -0.179 0.000 3.130 304 V HA 0.526 4.648 4.120 0.003 0.000 0.310 304 V C -0.871 175.114 176.094 -0.181 0.000 1.158 304 V CA -1.275 60.969 62.300 -0.093 0.000 1.029 304 V CB 1.925 33.600 31.823 -0.246 0.000 1.057 304 V HN 0.823 nan 8.190 nan 0.000 0.436 305 N N 1.575 120.258 118.700 -0.028 0.000 2.420 305 N HA 0.097 4.839 4.740 0.003 0.000 0.262 305 N C 0.353 175.775 175.510 -0.147 0.000 1.144 305 N CA 0.163 53.155 53.050 -0.097 0.000 0.952 305 N CB 0.296 38.750 38.487 -0.055 0.000 1.081 305 N HN 0.964 nan 8.380 nan 0.000 0.480 306 H N 3.134 122.095 119.070 -0.182 0.000 2.555 306 H HA 0.052 4.610 4.556 0.003 0.000 0.283 306 H C -0.280 174.989 175.328 -0.099 0.000 1.037 306 H CA -0.026 55.929 56.048 -0.156 0.000 1.169 306 H CB -0.104 29.539 29.762 -0.198 0.000 1.375 306 H HN 0.532 nan 8.280 nan 0.000 0.582 307 N N 1.503 120.212 118.700 0.016 0.000 2.399 307 N HA -0.032 4.710 4.740 0.003 0.000 0.259 307 N C 1.066 176.528 175.510 -0.080 0.000 1.160 307 N CA -0.105 52.945 53.050 0.001 0.000 0.946 307 N CB 0.380 38.865 38.487 -0.004 0.000 1.156 307 N HN 0.347 nan 8.380 nan 0.000 0.489 308 L N 3.876 125.058 121.223 -0.069 0.000 2.362 308 L HA -0.088 4.254 4.340 0.003 0.000 0.219 308 L C 1.869 178.744 176.870 0.008 0.000 1.134 308 L CA 0.710 55.517 54.840 -0.056 0.000 0.807 308 L CB -0.105 41.954 42.059 -0.001 0.000 0.927 308 L HN 0.587 nan 8.230 nan 0.000 0.447 309 I N -0.447 120.113 120.570 -0.017 0.000 2.286 309 I HA -0.208 3.964 4.170 0.003 0.000 0.245 309 I C 2.349 178.421 176.117 -0.074 0.000 1.104 309 I CA 1.143 62.431 61.300 -0.019 0.000 1.397 309 I CB -0.263 37.726 38.000 -0.018 0.000 1.072 309 I HN 0.235 nan 8.210 nan 0.000 0.417 310 E N 1.367 121.502 120.200 -0.108 0.000 2.077 310 E HA -0.201 4.151 4.350 0.003 0.000 0.193 310 E C 2.367 178.808 176.600 -0.266 0.000 0.989 310 E CA 1.297 57.600 56.400 -0.161 0.000 0.800 310 E CB -0.239 29.377 29.700 -0.139 0.000 0.746 310 E HN 0.514 nan 8.360 nan 0.000 0.452 311 A N 0.832 123.445 122.820 -0.345 0.000 1.845 311 A HA -0.145 4.177 4.320 0.003 0.000 0.215 311 A C 1.777 178.948 177.584 -0.688 0.000 1.195 311 A CA 1.390 53.042 52.037 -0.642 0.000 0.616 311 A CB -0.597 17.882 19.000 -0.868 0.000 0.832 311 A HN 0.239 nan 8.150 nan 0.000 0.443 312 F N -1.572 118.299 119.950 -0.131 0.000 2.720 312 F HA 0.192 4.721 4.527 0.003 0.000 0.301 312 F C 2.241 177.987 175.800 -0.089 0.000 1.103 312 F CA 0.176 58.115 58.000 -0.101 0.000 1.291 312 F CB 0.539 39.487 39.000 -0.086 0.000 1.086 312 F HN 0.117 nan 8.300 nan 0.000 0.592 313 E N 0.067 120.282 120.200 0.024 0.000 2.244 313 E HA 0.196 4.548 4.350 0.003 0.000 0.196 313 E C 1.945 178.498 176.600 -0.078 0.000 0.939 313 E CA 0.649 57.039 56.400 -0.016 0.000 0.884 313 E CB 0.331 30.018 29.700 -0.022 0.000 0.850 313 E HN 0.368 nan 8.360 nan 0.000 0.481 314 L N -0.889 120.259 121.223 -0.124 0.000 2.616 314 L HA 0.306 4.648 4.340 0.003 0.000 0.229 314 L C 1.229 177.996 176.870 -0.172 0.000 1.110 314 L CA 0.578 55.321 54.840 -0.162 0.000 0.884 314 L CB 0.537 42.500 42.059 -0.160 0.000 1.115 314 L HN 0.229 nan 8.230 nan 0.000 0.481 315 G N 0.284 108.955 108.800 -0.216 0.000 2.192 315 G HA2 -0.202 3.760 3.960 0.003 0.000 0.193 315 G HA3 -0.202 3.760 3.960 0.003 0.000 0.193 315 G C 0.493 175.105 174.900 -0.479 0.000 0.999 315 G CA -0.095 44.852 45.100 -0.255 0.000 0.659 315 G HN 0.316 nan 8.290 nan 0.000 0.503 316 A N 0.184 122.637 122.820 -0.612 0.000 3.135 316 A HA 0.822 5.144 4.320 0.003 0.000 0.253 316 A C 0.758 177.752 177.584 -0.984 0.000 1.638 316 A CA 1.230 52.618 52.037 -1.082 0.000 1.295 316 A CB -0.672 17.879 19.000 -0.749 0.000 1.106 316 A HN 2.013 nan 8.150 nan 0.000 0.648 317 A N 0.281 122.673 122.820 -0.713 0.000 2.381 317 A HA 0.820 5.142 4.320 0.003 0.000 0.299 317 A C -0.114 177.467 177.584 -0.005 0.000 1.049 317 A CA 0.175 52.038 52.037 -0.290 0.000 0.715 317 A CB 1.088 19.808 19.000 -0.468 0.000 1.222 317 A HN 1.536 nan 8.150 nan 0.000 0.428 318 A N 1.782 124.762 122.820 0.266 0.000 2.387 318 A HA 0.903 5.225 4.320 0.003 0.000 0.303 318 A C -0.642 177.014 177.584 0.120 0.000 1.145 318 A CA -0.562 51.561 52.037 0.143 0.000 0.801 318 A CB 0.927 20.066 19.000 0.232 0.000 1.342 318 A HN 0.969 nan 8.150 nan 0.000 0.440 319 H N -1.390 117.729 119.070 0.081 0.000 2.679 319 H HA 0.605 5.163 4.556 0.003 0.000 0.367 319 H C -1.745 173.554 175.328 -0.048 0.000 1.162 319 H CA -0.418 55.705 56.048 0.126 0.000 1.181 319 H CB 1.979 31.806 29.762 0.109 0.000 1.693 319 H HN 0.503 nan 8.280 nan 0.000 0.538 320 F N 1.525 121.635 119.950 0.265 0.000 2.482 320 F HA 0.280 4.808 4.527 0.003 0.000 0.331 320 F C 0.014 175.893 175.800 0.130 0.000 1.115 320 F CA -0.821 57.240 58.000 0.102 0.000 0.955 320 F CB 1.687 40.727 39.000 0.065 0.000 1.136 320 F HN 0.182 nan 8.300 nan 0.000 0.452 321 K N 3.973 124.491 120.400 0.197 0.000 2.265 321 K HA 0.604 4.926 4.320 0.003 0.000 0.267 321 K C -1.708 174.945 176.600 0.089 0.000 0.994 321 K CA -0.337 56.040 56.287 0.149 0.000 0.860 321 K CB 1.356 33.911 32.500 0.092 0.000 1.099 321 K HN 0.485 nan 8.250 nan 0.000 0.448 322 V N 3.769 123.746 119.914 0.105 0.000 2.487 322 V HA 0.350 4.472 4.120 0.003 0.000 0.298 322 V C 0.238 176.377 176.094 0.075 0.000 1.028 322 V CA -0.870 61.429 62.300 -0.001 0.000 0.860 322 V CB 1.744 33.494 31.823 -0.122 0.000 0.991 322 V HN 0.912 nan 8.190 nan 0.000 0.427 323 T N 1.193 115.770 114.554 0.039 0.000 2.902 323 T HA 0.917 5.269 4.350 0.003 0.000 0.280 323 T C 0.292 175.038 174.700 0.077 0.000 0.992 323 T CA 0.185 62.324 62.100 0.065 0.000 1.015 323 T CB 1.759 70.656 68.868 0.049 0.000 1.044 323 T HN 1.842 nan 8.240 nan 0.000 0.520 324 G N 0.836 109.690 108.800 0.090 0.000 2.331 324 G HA2 0.212 4.174 3.960 0.003 0.000 0.402 324 G HA3 0.212 4.174 3.960 0.003 0.000 0.402 324 G C -1.722 173.253 174.900 0.125 0.000 1.275 324 G CA -1.014 44.141 45.100 0.092 0.000 1.003 324 G HN 0.877 nan 8.290 nan 0.000 0.500 325 E N -0.108 120.163 120.200 0.118 0.000 2.175 325 E HA 0.381 4.733 4.350 0.003 0.000 0.278 325 E C 0.048 176.759 176.600 0.185 0.000 0.969 325 E CA -0.687 55.802 56.400 0.148 0.000 0.796 325 E CB 1.492 31.255 29.700 0.105 0.000 1.104 325 E HN 0.550 nan 8.360 nan 0.000 0.395 326 W N 3.773 125.108 121.300 0.057 0.000 2.231 326 W HA 0.018 4.680 4.660 0.002 0.000 0.341 326 W C -0.326 176.227 176.519 0.056 0.000 1.298 326 W CA 0.371 57.752 57.345 0.061 0.000 1.266 326 W CB 0.643 30.132 29.460 0.048 0.000 1.172 326 W HN 0.430 nan 8.180 nan 0.000 0.568 327 N N 4.517 122.817 118.700 -0.666 0.000 2.558 327 N HA 0.036 4.778 4.740 0.003 0.000 0.242 327 N C 0.355 175.586 175.510 -0.464 0.000 0.979 327 N CA -0.094 52.709 53.050 -0.412 0.000 0.931 327 N CB 0.515 38.806 38.487 -0.326 0.000 1.122 327 N HN 0.378 nan 8.380 nan 0.000 0.508 328 D N 1.430 121.799 120.400 -0.053 0.000 2.269 328 D HA -0.141 4.501 4.640 0.003 0.000 0.208 328 D C 0.796 177.136 176.300 0.067 0.000 0.963 328 D CA 0.655 54.749 54.000 0.156 0.000 0.864 328 D CB 0.482 41.428 40.800 0.243 0.000 0.936 328 D HN 0.621 nan 8.370 nan 0.000 0.505 329 D N 1.099 121.499 120.400 0.001 0.000 2.092 329 D HA -0.126 4.516 4.640 0.003 0.000 0.193 329 D C 2.326 178.616 176.300 -0.017 0.000 0.994 329 D CA 0.792 54.790 54.000 -0.002 0.000 0.828 329 D CB -0.216 40.574 40.800 -0.016 0.000 0.963 329 D HN 0.129 nan 8.370 nan 0.000 0.450 330 L N -1.207 119.971 121.223 -0.075 0.000 2.042 330 L HA -0.036 4.306 4.340 0.003 0.000 0.210 330 L C 1.308 178.161 176.870 -0.028 0.000 1.076 330 L CA 0.698 55.491 54.840 -0.079 0.000 0.749 330 L CB -0.157 41.806 42.059 -0.160 0.000 0.893 330 L HN 0.224 nan 8.230 nan 0.000 0.432 331 M N -1.535 118.058 119.600 -0.012 0.000 2.365 331 M HA 0.306 4.788 4.480 0.003 0.000 0.288 331 M C -1.427 175.098 176.300 0.375 0.000 1.152 331 M CA -0.121 55.284 55.300 0.176 0.000 0.948 331 M CB 2.374 35.130 32.600 0.261 0.000 1.729 331 M HN -0.279 nan 8.290 nan 0.000 0.487 332 T N 1.579 116.307 114.554 0.289 0.000 2.956 332 T HA 0.399 4.751 4.350 0.003 0.000 0.312 332 T C -1.499 173.291 174.700 0.150 0.000 1.151 332 T CA -0.364 61.898 62.100 0.269 0.000 1.024 332 T CB 1.906 70.894 68.868 0.201 0.000 1.140 332 T HN 0.648 nan 8.240 nan 0.000 0.473 333 S N 3.020 118.773 115.700 0.088 0.000 2.400 333 S HA 0.298 4.770 4.470 0.003 0.000 0.295 333 S C 1.321 175.940 174.600 0.031 0.000 1.113 333 S CA -0.645 57.576 58.200 0.034 0.000 1.064 333 S CB 0.026 63.214 63.200 -0.021 0.000 0.990 333 S HN 0.529 nan 8.310 nan 0.000 0.502 334 V N 5.249 125.185 119.914 0.036 0.000 2.407 334 V HA 0.145 4.268 4.120 0.003 0.000 0.245 334 V C 0.568 176.672 176.094 0.016 0.000 1.041 334 V CA 0.957 63.275 62.300 0.029 0.000 1.040 334 V CB -0.306 31.536 31.823 0.032 0.000 0.671 334 V HN 0.723 nan 8.190 nan 0.000 0.455 335 L N 0.122 121.351 121.223 0.011 0.000 2.439 335 L HA 0.782 5.124 4.340 0.003 0.000 0.270 335 L C -0.152 176.715 176.870 -0.004 0.000 0.972 335 L CA -0.486 54.355 54.840 0.002 0.000 0.836 335 L CB 1.211 43.272 42.059 0.004 0.000 1.255 335 L HN 0.034 nan 8.230 nan 0.000 0.404 336 A N 5.754 128.566 122.820 -0.013 0.000 2.371 336 A HA 0.680 5.002 4.320 0.003 0.000 0.257 336 A C -2.210 175.363 177.584 -0.018 0.000 1.089 336 A CA -1.171 50.853 52.037 -0.022 0.000 0.794 336 A CB -0.654 18.327 19.000 -0.031 0.000 1.029 336 A HN 0.660 nan 8.150 nan 0.000 0.488 337 P HA -0.012 nan 4.420 nan 0.000 0.252 337 P C -0.429 176.860 177.300 -0.017 0.000 1.136 337 P CA 1.147 64.236 63.100 -0.019 0.000 0.778 337 P CB -0.160 31.525 31.700 -0.024 0.000 0.722 338 S N 1.590 117.282 115.700 -0.013 0.000 2.533 338 S HA 0.675 5.147 4.470 0.003 0.000 0.271 338 S C 0.229 174.824 174.600 -0.009 0.000 1.143 338 S CA -0.665 57.528 58.200 -0.012 0.000 0.891 338 S CB 1.587 64.781 63.200 -0.010 0.000 1.105 338 S HN 0.479 nan 8.310 nan 0.000 0.468 339 G N 0.000 108.794 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 339 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 339 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925