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 1zsh_1_A DATA FIRST_RESID 6 DATA SEQUENCE TRVFKKASPN GKLTVYLGKR DFVDHIDLVE PVDGVVLVDP EYLKERRVYV DATA SEQUENCE TLTCAFRYGR EDLDVLGLTF RKDLFVANVQ SFPPAPEDKK PLTRLQERLI DATA SEQUENCE KKLGEHAYPF TFEIPPNLPC SVTLQPGPED TGKACGVDYE VKAFCAENLE DATA SEQUENCE EKIHKRNSVR LVIRKVQYAP ERPGPQPTAE TTRQFLMSDK PLHLEASLDK DATA SEQUENCE EIYYHGEPIS VNVHVTNNTN KTVKKIKISV RQYADICLFN TAQYKCPVAM DATA SEQUENCE EEADDTVAPS STFCKVYTLT PFLANNREKR GLALDGKLKH EDTNLASSTL DATA SEQUENCE LREGANREIL GIIVSYKVKV KLVVSXXXXX XXXXSSDVAV ELPFTLMHPK DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXD IVFEDFARQR LK 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.667 174.700 -0.056 0.000 1.109 6 T CA 0.000 62.080 62.100 -0.033 0.000 1.349 6 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 7 R N 0.863 121.321 120.500 -0.069 0.000 2.575 7 R HA 0.775 5.126 4.340 0.018 0.000 0.293 7 R C -1.634 174.556 176.300 -0.183 0.000 0.983 7 R CA -0.716 55.292 56.100 -0.153 0.000 0.887 7 R CB 1.622 31.800 30.300 -0.204 0.000 1.184 7 R HN 0.681 nan 8.270 nan 0.000 0.445 8 V N 1.338 121.161 119.914 -0.151 0.000 2.638 8 V HA 0.635 4.766 4.120 0.018 0.000 0.306 8 V C -1.064 174.980 176.094 -0.083 0.000 1.052 8 V CA -0.968 61.313 62.300 -0.031 0.000 0.885 8 V CB 1.386 33.366 31.823 0.263 0.000 0.999 8 V HN 0.582 nan 8.190 nan 0.000 0.424 9 F N 3.768 123.843 119.950 0.207 0.000 2.375 9 F HA 0.868 5.405 4.527 0.018 0.000 0.333 9 F C 0.453 176.310 175.800 0.096 0.000 1.104 9 F CA -0.272 57.849 58.000 0.201 0.000 1.149 9 F CB 1.539 40.726 39.000 0.312 0.000 1.190 9 F HN 0.783 nan 8.300 nan 0.000 0.533 10 K N 0.476 120.964 120.400 0.148 0.000 2.556 10 K HA 0.714 5.045 4.320 0.018 0.000 0.274 10 K C -1.748 174.778 176.600 -0.123 0.000 0.966 10 K CA -1.188 54.947 56.287 -0.253 0.000 0.865 10 K CB 2.350 34.288 32.500 -0.936 0.000 1.444 10 K HN 0.553 nan 8.250 nan 0.000 0.433 11 K N 0.618 120.892 120.400 -0.210 0.000 2.523 11 K HA 0.777 5.108 4.320 0.018 0.000 0.257 11 K C -1.675 174.851 176.600 -0.123 0.000 0.932 11 K CA -0.806 55.423 56.287 -0.098 0.000 0.812 11 K CB 2.214 34.687 32.500 -0.046 0.000 1.326 11 K HN 0.850 nan 8.250 nan 0.000 0.433 12 A N 1.478 124.256 122.820 -0.069 0.000 2.330 12 A HA 0.611 4.942 4.320 0.018 0.000 0.329 12 A C -0.564 177.005 177.584 -0.025 0.000 1.135 12 A CA -0.674 51.333 52.037 -0.050 0.000 0.817 12 A CB 1.133 20.108 19.000 -0.041 0.000 1.269 12 A HN 0.803 nan 8.150 nan 0.000 0.469 13 S N 1.360 117.047 115.700 -0.022 0.000 2.593 13 S HA 0.300 4.781 4.470 0.018 0.000 0.269 13 S C -1.939 172.653 174.600 -0.013 0.000 1.334 13 S CA -0.624 57.570 58.200 -0.010 0.000 1.015 13 S CB 0.292 63.488 63.200 -0.007 0.000 0.912 13 S HN 0.426 nan 8.310 nan 0.000 0.541 14 P HA -0.193 nan 4.420 nan 0.000 0.219 14 P C 0.682 177.978 177.300 -0.007 0.000 1.153 14 P CA 1.549 64.653 63.100 0.005 0.000 0.865 14 P CB -0.214 31.497 31.700 0.019 0.000 0.788 15 N N -1.899 116.785 118.700 -0.027 0.000 2.376 15 N HA 0.089 4.840 4.740 0.018 0.000 0.249 15 N C 0.962 176.408 175.510 -0.108 0.000 1.140 15 N CA 0.407 53.425 53.050 -0.054 0.000 0.870 15 N CB -0.700 37.758 38.487 -0.049 0.000 1.124 15 N HN 0.047 nan 8.380 nan 0.000 0.505 16 G N 0.279 109.036 108.800 -0.073 0.000 2.397 16 G HA2 -0.454 3.517 3.960 0.018 0.000 0.312 16 G HA3 -0.454 3.517 3.960 0.018 0.000 0.312 16 G C 1.191 176.017 174.900 -0.123 0.000 0.970 16 G CA 1.481 46.539 45.100 -0.071 0.000 0.770 16 G HN 0.763 nan 8.290 nan 0.000 0.513 17 K N -1.668 118.589 120.400 -0.238 0.000 2.305 17 K HA 0.633 4.964 4.320 0.018 0.000 0.199 17 K C 0.918 177.389 176.600 -0.215 0.000 1.047 17 K CA 1.317 57.375 56.287 -0.381 0.000 0.976 17 K CB 0.274 32.181 32.500 -0.987 0.000 0.765 17 K HN 0.874 nan 8.250 nan 0.000 0.474 18 L N 0.240 121.391 121.223 -0.119 0.000 2.381 18 L HA 0.647 4.998 4.340 0.018 0.000 0.268 18 L C -1.318 175.560 176.870 0.014 0.000 0.997 18 L CA -0.254 54.571 54.840 -0.024 0.000 0.818 18 L CB 2.540 44.597 42.059 -0.002 0.000 1.310 18 L HN 0.062 nan 8.230 nan 0.000 0.416 19 T N 3.601 118.202 114.554 0.078 0.000 3.011 19 T HA 0.543 4.904 4.350 0.018 0.000 0.303 19 T C -0.918 173.851 174.700 0.114 0.000 0.997 19 T CA -0.426 61.703 62.100 0.049 0.000 1.007 19 T CB 1.527 70.432 68.868 0.062 0.000 1.017 19 T HN 0.333 nan 8.240 nan 0.000 0.443 20 V N 3.453 123.360 119.914 -0.011 0.000 2.644 20 V HA 0.507 4.639 4.120 0.018 0.000 0.295 20 V C -1.037 174.973 176.094 -0.140 0.000 1.053 20 V CA -0.648 61.712 62.300 0.100 0.000 0.987 20 V CB 0.638 32.515 31.823 0.090 0.000 1.006 20 V HN 0.799 nan 8.190 nan 0.000 0.472 21 Y N 4.147 124.498 120.300 0.085 0.000 2.338 21 Y HA 0.727 5.287 4.550 0.017 0.000 0.333 21 Y C -0.268 175.703 175.900 0.119 0.000 0.968 21 Y CA -0.544 57.580 58.100 0.041 0.000 1.123 21 Y CB 1.704 40.127 38.460 -0.062 0.000 1.165 21 Y HN 0.417 nan 8.280 nan 0.000 0.452 22 L N 1.350 122.761 121.223 0.314 0.000 2.401 22 L HA 0.589 4.940 4.340 0.018 0.000 0.266 22 L C 0.937 178.076 176.870 0.450 0.000 0.991 22 L CA -0.694 54.374 54.840 0.381 0.000 0.818 22 L CB 2.530 44.856 42.059 0.446 0.000 1.321 22 L HN 0.866 nan 8.230 nan 0.000 0.413 23 G N 1.418 110.429 108.800 0.352 0.000 3.042 23 G HA2 0.204 4.175 3.960 0.018 0.000 0.212 23 G HA3 0.204 4.175 3.960 0.018 0.000 0.212 23 G C 0.238 175.336 174.900 0.330 0.000 1.166 23 G CA 0.239 45.516 45.100 0.295 0.000 0.767 23 G HN 0.523 nan 8.290 nan 0.000 0.546 24 K N -1.288 119.276 120.400 0.273 0.000 2.579 24 K HA 0.409 4.740 4.320 0.018 0.000 0.284 24 K C -0.180 176.337 176.600 -0.138 0.000 0.990 24 K CA -0.905 55.348 56.287 -0.056 0.000 0.880 24 K CB 1.406 33.578 32.500 -0.547 0.000 1.488 24 K HN 0.039 nan 8.250 nan 0.000 0.425 25 R N -0.302 119.989 120.500 -0.349 0.000 2.531 25 R HA 0.270 4.621 4.340 0.018 0.000 0.316 25 R C -0.870 175.383 176.300 -0.078 0.000 0.955 25 R CA -0.403 55.624 56.100 -0.122 0.000 1.120 25 R CB 0.454 30.332 30.300 -0.704 0.000 1.361 25 R HN 0.327 nan 8.270 nan 0.000 0.534 26 D N 1.148 121.379 120.400 -0.282 0.000 2.473 26 D HA 0.285 4.936 4.640 0.018 0.000 0.253 26 D C -1.380 174.703 176.300 -0.362 0.000 1.233 26 D CA -0.351 53.530 54.000 -0.199 0.000 0.908 26 D CB 0.994 41.673 40.800 -0.201 0.000 1.170 26 D HN -0.073 nan 8.370 nan 0.000 0.558 27 F N 1.033 120.917 119.950 -0.110 0.000 2.405 27 F HA 0.297 4.836 4.527 0.020 0.000 0.355 27 F C 0.628 176.333 175.800 -0.158 0.000 1.121 27 F CA -0.990 56.947 58.000 -0.106 0.000 1.112 27 F CB 1.200 40.145 39.000 -0.092 0.000 1.126 27 F HN -0.016 nan 8.300 nan 0.000 0.481 28 V N 3.954 123.826 119.914 -0.070 0.000 2.439 28 V HA 0.074 4.205 4.120 0.018 0.000 0.271 28 V C 0.075 176.020 176.094 -0.248 0.000 1.040 28 V CA -0.395 61.827 62.300 -0.129 0.000 1.002 28 V CB 0.573 32.328 31.823 -0.114 0.000 1.000 28 V HN 0.681 nan 8.190 nan 0.000 0.477 29 D N 4.944 125.230 120.400 -0.189 0.000 2.168 29 D HA 0.254 4.905 4.640 0.018 0.000 0.246 29 D C -0.056 176.132 176.300 -0.186 0.000 1.050 29 D CA -0.354 53.512 54.000 -0.223 0.000 0.857 29 D CB 1.319 42.070 40.800 -0.081 0.000 1.169 29 D HN 0.539 nan 8.370 nan 0.000 0.453 30 H N 2.657 121.795 119.070 0.113 0.000 3.589 30 H HA 0.260 4.827 4.556 0.019 0.000 0.123 30 H C 0.672 176.070 175.328 0.117 0.000 1.577 30 H CA -0.207 55.935 56.048 0.156 0.000 1.565 30 H CB 0.187 30.026 29.762 0.127 0.000 0.742 30 H HN 0.330 nan 8.280 nan 0.000 0.706 31 I N -0.895 119.836 120.570 0.268 0.000 4.398 31 I HA -0.004 4.177 4.170 0.018 0.000 0.310 31 I C 1.725 177.920 176.117 0.129 0.000 1.232 31 I CA 0.308 61.699 61.300 0.152 0.000 1.312 31 I CB -0.064 38.011 38.000 0.125 0.000 1.347 31 I HN 0.288 nan 8.210 nan 0.000 0.454 32 D N 0.563 121.053 120.400 0.152 0.000 2.077 32 D HA 0.047 4.698 4.640 0.018 0.000 0.197 32 D C 0.667 177.041 176.300 0.124 0.000 0.983 32 D CA 1.541 55.609 54.000 0.112 0.000 0.841 32 D CB 0.363 41.216 40.800 0.088 0.000 0.992 32 D HN -0.002 nan 8.370 nan 0.000 0.450 33 L N -0.622 120.718 121.223 0.196 0.000 2.283 33 L HA 0.539 4.890 4.340 0.018 0.000 0.259 33 L C -1.106 175.834 176.870 0.116 0.000 1.027 33 L CA -1.200 53.740 54.840 0.165 0.000 0.828 33 L CB 2.574 44.740 42.059 0.179 0.000 1.380 33 L HN -0.248 nan 8.230 nan 0.000 0.425 34 V N 0.033 119.972 119.914 0.041 0.000 2.444 34 V HA 0.234 4.365 4.120 0.018 0.000 0.294 34 V C -0.238 175.862 176.094 0.011 0.000 1.022 34 V CA -0.936 61.343 62.300 -0.036 0.000 0.850 34 V CB 1.312 33.111 31.823 -0.039 0.000 0.992 34 V HN 0.664 nan 8.190 nan 0.000 0.426 35 E N 6.221 126.416 120.200 -0.008 0.000 2.708 35 E HA -0.025 4.336 4.350 0.018 0.000 0.260 35 E C -2.140 174.573 176.600 0.189 0.000 0.937 35 E CA -0.573 55.892 56.400 0.109 0.000 0.953 35 E CB 0.417 30.193 29.700 0.127 0.000 0.915 35 E HN 0.475 nan 8.360 nan 0.000 0.487 36 P HA 0.006 nan 4.420 nan 0.000 0.271 36 P C -0.424 177.020 177.300 0.240 0.000 1.216 36 P CA -0.135 63.062 63.100 0.163 0.000 0.776 36 P CB 0.723 32.500 31.700 0.128 0.000 0.881 37 V N 4.262 124.215 119.914 0.066 0.000 2.299 37 V HA 0.099 4.230 4.120 0.018 0.000 0.255 37 V C 0.573 176.782 176.094 0.192 0.000 1.100 37 V CA -0.062 62.186 62.300 -0.087 0.000 0.938 37 V CB -0.249 31.375 31.823 -0.331 0.000 1.139 37 V HN 0.617 nan 8.190 nan 0.000 0.490 38 D N 3.595 124.139 120.400 0.240 0.000 2.344 38 D HA 0.672 5.323 4.640 0.018 0.000 0.239 38 D C 0.078 176.331 176.300 -0.079 0.000 1.064 38 D CA -0.281 53.745 54.000 0.042 0.000 0.829 38 D CB 2.574 43.401 40.800 0.044 0.000 1.129 38 D HN 0.496 nan 8.370 nan 0.000 0.506 39 G N 0.145 108.598 108.800 -0.578 0.000 2.749 39 G HA2 0.650 4.621 3.960 0.018 0.000 0.300 39 G HA3 0.650 4.621 3.960 0.018 0.000 0.300 39 G C -1.051 173.198 174.900 -1.084 0.000 1.352 39 G CA -0.382 44.320 45.100 -0.664 0.000 0.789 39 G HN 0.924 nan 8.290 nan 0.000 0.509 40 V N -2.498 117.110 119.914 -0.510 0.000 3.147 40 V HA 0.879 5.010 4.120 0.018 0.000 0.306 40 V C -0.295 175.959 176.094 0.267 0.000 1.209 40 V CA -0.667 61.531 62.300 -0.170 0.000 1.023 40 V CB 1.198 32.953 31.823 -0.114 0.000 1.059 40 V HN 1.647 nan 8.190 nan 0.000 0.435 41 V N 0.914 121.036 119.914 0.346 0.000 2.769 41 V HA 0.870 5.001 4.120 0.018 0.000 0.312 41 V C -0.624 175.636 176.094 0.277 0.000 1.058 41 V CA -0.811 61.707 62.300 0.364 0.000 0.952 41 V CB 1.563 33.586 31.823 0.333 0.000 1.019 41 V HN 1.131 nan 8.190 nan 0.000 0.445 42 L N 4.336 125.717 121.223 0.264 0.000 2.298 42 L HA 0.747 5.098 4.340 0.018 0.000 0.284 42 L C -0.276 176.693 176.870 0.166 0.000 1.013 42 L CA 0.039 55.002 54.840 0.206 0.000 0.824 42 L CB 1.295 43.481 42.059 0.213 0.000 1.221 42 L HN 0.712 nan 8.230 nan 0.000 0.418 43 V N 2.954 122.972 119.914 0.172 0.000 2.975 43 V HA 0.493 4.624 4.120 0.018 0.000 0.318 43 V C -0.406 175.653 176.094 -0.058 0.000 1.077 43 V CA -0.812 61.508 62.300 0.033 0.000 1.000 43 V CB 1.890 33.705 31.823 -0.014 0.000 1.066 43 V HN 0.671 nan 8.190 nan 0.000 0.452 44 D N 2.878 123.192 120.400 -0.144 0.000 2.551 44 D HA 0.274 4.925 4.640 0.018 0.000 0.294 44 D C -1.445 174.724 176.300 -0.218 0.000 1.201 44 D CA -1.831 52.095 54.000 -0.123 0.000 0.941 44 D CB 1.522 42.292 40.800 -0.050 0.000 0.995 44 D HN 0.256 nan 8.370 nan 0.000 0.502 45 P HA -0.247 nan 4.420 nan 0.000 0.220 45 P C 1.027 178.169 177.300 -0.263 0.000 1.155 45 P CA 1.264 64.053 63.100 -0.518 0.000 0.880 45 P CB 0.668 32.088 31.700 -0.467 0.000 0.790 46 E N -0.544 119.581 120.200 -0.126 0.000 2.001 46 E HA -0.196 4.165 4.350 0.018 0.000 0.193 46 E C 2.181 178.758 176.600 -0.038 0.000 0.994 46 E CA 0.998 57.366 56.400 -0.053 0.000 0.815 46 E CB -1.628 28.075 29.700 0.006 0.000 0.770 46 E HN 0.331 nan 8.360 nan 0.000 0.453 47 Y N 2.089 122.326 120.300 -0.104 0.000 2.181 47 Y HA -0.232 4.331 4.550 0.022 0.000 0.279 47 Y C 1.097 176.934 175.900 -0.106 0.000 1.228 47 Y CA 1.386 59.434 58.100 -0.087 0.000 1.164 47 Y CB -0.169 38.245 38.460 -0.076 0.000 0.959 47 Y HN 0.044 nan 8.280 nan 0.000 0.521 48 L N 0.148 121.315 121.223 -0.093 0.000 2.295 48 L HA 0.402 4.753 4.340 0.018 0.000 0.281 48 L C 0.668 177.424 176.870 -0.189 0.000 1.018 48 L CA -0.916 53.815 54.840 -0.183 0.000 0.841 48 L CB 1.484 43.481 42.059 -0.104 0.000 1.218 48 L HN 0.113 nan 8.230 nan 0.000 0.424 49 K N 2.235 122.538 120.400 -0.163 0.000 1.992 49 K HA -0.038 4.293 4.320 0.018 0.000 0.225 49 K C 0.978 177.521 176.600 -0.096 0.000 1.020 49 K CA 0.958 57.176 56.287 -0.115 0.000 1.042 49 K CB -0.196 32.250 32.500 -0.090 0.000 0.772 49 K HN 0.615 nan 8.250 nan 0.000 0.444 50 E N 0.760 120.923 120.200 -0.063 0.000 2.371 50 E HA 0.003 4.364 4.350 0.018 0.000 0.194 50 E C 0.498 177.081 176.600 -0.029 0.000 1.012 50 E CA 0.029 56.410 56.400 -0.031 0.000 0.860 50 E CB 0.111 29.802 29.700 -0.015 0.000 0.811 50 E HN 0.253 nan 8.360 nan 0.000 0.502 51 R N 0.987 121.455 120.500 -0.052 0.000 2.758 51 R HA -0.012 4.339 4.340 0.018 0.000 0.263 51 R C 0.339 176.604 176.300 -0.059 0.000 1.010 51 R CA 0.741 56.821 56.100 -0.033 0.000 1.114 51 R CB 0.502 30.775 30.300 -0.045 0.000 0.985 51 R HN -0.045 nan 8.270 nan 0.000 0.439 52 R N 0.918 121.400 120.500 -0.030 0.000 2.943 52 R HA 0.543 4.894 4.340 0.018 0.000 0.246 52 R C -1.159 175.016 176.300 -0.207 0.000 1.201 52 R CA -1.053 54.972 56.100 -0.125 0.000 1.056 52 R CB 1.599 31.744 30.300 -0.258 0.000 1.243 52 R HN 0.240 nan 8.270 nan 0.000 0.498 53 V N 2.107 121.816 119.914 -0.341 0.000 2.443 53 V HA 0.371 4.502 4.120 0.018 0.000 0.293 53 V C -1.438 174.320 176.094 -0.561 0.000 1.021 53 V CA -0.599 61.513 62.300 -0.313 0.000 0.848 53 V CB 0.970 32.739 31.823 -0.090 0.000 0.998 53 V HN 0.532 nan 8.190 nan 0.000 0.424 54 Y N 3.250 123.267 120.300 -0.472 0.000 2.509 54 Y HA 0.795 5.344 4.550 -0.000 0.000 0.341 54 Y C -0.016 175.665 175.900 -0.365 0.000 1.038 54 Y CA -1.053 56.750 58.100 -0.494 0.000 1.089 54 Y CB 2.245 40.233 38.460 -0.787 0.000 1.241 54 Y HN 0.320 nan 8.280 nan 0.000 0.468 55 V N 1.537 121.460 119.914 0.015 0.000 2.686 55 V HA 0.647 4.778 4.120 0.018 0.000 0.306 55 V C -0.518 175.747 176.094 0.284 0.000 1.065 55 V CA -0.783 61.544 62.300 0.045 0.000 0.894 55 V CB 1.922 33.550 31.823 -0.325 0.000 1.004 55 V HN 0.896 nan 8.190 nan 0.000 0.424 56 T N 2.156 116.832 114.554 0.204 0.000 2.906 56 T HA 0.795 5.156 4.350 0.018 0.000 0.295 56 T C -1.428 173.055 174.700 -0.361 0.000 1.075 56 T CA -0.765 61.357 62.100 0.036 0.000 1.005 56 T CB 1.973 70.874 68.868 0.054 0.000 1.136 56 T HN 0.505 nan 8.240 nan 0.000 0.498 57 L N 2.357 123.176 121.223 -0.674 0.000 2.318 57 L HA 0.608 4.959 4.340 0.018 0.000 0.277 57 L C -0.301 176.360 176.870 -0.347 0.000 1.008 57 L CA -0.011 54.436 54.840 -0.656 0.000 0.846 57 L CB 1.108 42.520 42.059 -1.078 0.000 1.220 57 L HN 0.979 nan 8.230 nan 0.000 0.423 58 T N 3.327 117.744 114.554 -0.228 0.000 2.875 58 T HA 0.423 4.784 4.350 0.018 0.000 0.284 58 T C -0.738 173.859 174.700 -0.172 0.000 0.995 58 T CA -0.318 61.668 62.100 -0.191 0.000 1.060 58 T CB 1.093 69.857 68.868 -0.173 0.000 0.967 58 T HN 0.710 nan 8.240 nan 0.000 0.476 59 C N 3.232 122.428 119.300 -0.173 0.000 2.381 59 C HA 0.878 5.349 4.460 0.018 0.000 0.328 59 C C -0.384 174.489 174.990 -0.196 0.000 1.190 59 C CA -0.178 58.628 59.018 -0.354 0.000 1.369 59 C CB -1.227 26.310 27.740 -0.338 0.000 2.029 59 C HN 1.106 nan 8.230 nan 0.000 0.448 60 A N 4.683 127.391 122.820 -0.185 0.000 2.606 60 A HA 0.805 5.136 4.320 0.018 0.000 0.293 60 A C -1.589 176.002 177.584 0.012 0.000 1.082 60 A CA -0.467 51.529 52.037 -0.069 0.000 0.685 60 A CB 1.034 19.977 19.000 -0.096 0.000 1.284 60 A HN 1.199 nan 8.150 nan 0.000 0.408 61 F N 1.397 121.312 119.950 -0.058 0.000 2.420 61 F HA 0.770 5.308 4.527 0.018 0.000 0.342 61 F C 0.226 176.029 175.800 0.005 0.000 1.113 61 F CA -0.441 57.573 58.000 0.022 0.000 1.059 61 F CB 1.251 40.319 39.000 0.114 0.000 1.128 61 F HN 0.679 nan 8.300 nan 0.000 0.475 62 R N 4.394 124.565 120.500 -0.549 0.000 2.744 62 R HA 0.579 4.930 4.340 0.018 0.000 0.279 62 R C -2.345 173.713 176.300 -0.403 0.000 0.977 62 R CA -1.038 54.858 56.100 -0.341 0.000 0.906 62 R CB 1.121 31.290 30.300 -0.218 0.000 1.197 62 R HN 0.656 nan 8.270 nan 0.000 0.463 63 Y N 0.683 120.854 120.300 -0.214 0.000 2.386 63 Y HA 0.624 5.185 4.550 0.018 0.000 0.334 63 Y C 0.469 176.355 175.900 -0.022 0.000 1.002 63 Y CA 0.468 58.527 58.100 -0.068 0.000 1.068 63 Y CB 1.956 40.551 38.460 0.226 0.000 1.203 63 Y HN 0.983 nan 8.280 nan 0.000 0.443 64 G N 5.142 113.935 108.800 -0.012 0.000 1.828 64 G HA2 -0.104 3.867 3.960 0.018 0.000 0.128 64 G HA3 -0.104 3.867 3.960 0.018 0.000 0.128 64 G C 0.110 174.982 174.900 -0.047 0.000 2.299 64 G CA -0.392 44.736 45.100 0.047 0.000 1.389 64 G HN 0.592 nan 8.290 nan 0.000 0.437 65 R N 0.347 120.817 120.500 -0.051 0.000 2.568 65 R HA 0.628 4.979 4.340 0.018 0.000 0.206 65 R C 1.030 177.273 176.300 -0.096 0.000 1.178 65 R CA 0.240 56.302 56.100 -0.063 0.000 1.040 65 R CB 0.223 30.494 30.300 -0.048 0.000 1.562 65 R HN 0.428 nan 8.270 nan 0.000 0.512 66 E N -0.396 119.752 120.200 -0.086 0.000 2.539 66 E HA 0.072 4.433 4.350 0.018 0.000 0.215 66 E C -1.045 175.504 176.600 -0.086 0.000 0.965 66 E CA 0.074 56.416 56.400 -0.098 0.000 1.019 66 E CB 0.764 30.411 29.700 -0.088 0.000 1.059 66 E HN 0.326 nan 8.360 nan 0.000 0.496 67 D N 0.537 120.893 120.400 -0.074 0.000 2.964 67 D HA 0.051 4.702 4.640 0.018 0.000 0.234 67 D C 0.697 176.956 176.300 -0.068 0.000 1.223 67 D CA -0.499 53.466 54.000 -0.058 0.000 0.889 67 D CB 2.078 42.858 40.800 -0.034 0.000 1.609 67 D HN -0.046 nan 8.370 nan 0.000 0.523 68 L N 2.296 123.473 121.223 -0.075 0.000 2.054 68 L HA -0.231 4.120 4.340 0.018 0.000 0.220 68 L C 1.475 178.292 176.870 -0.089 0.000 1.081 68 L CA 2.094 56.879 54.840 -0.092 0.000 0.780 68 L CB -0.549 41.453 42.059 -0.094 0.000 0.893 68 L HN 0.528 nan 8.230 nan 0.000 0.438 69 D N -1.323 119.032 120.400 -0.075 0.000 2.370 69 D HA -0.028 4.623 4.640 0.018 0.000 0.256 69 D C 0.340 176.601 176.300 -0.065 0.000 1.197 69 D CA 0.113 54.068 54.000 -0.075 0.000 0.922 69 D CB -0.829 39.935 40.800 -0.060 0.000 0.911 69 D HN 0.181 nan 8.370 nan 0.000 0.517 70 V N -0.004 119.870 119.914 -0.066 0.000 2.994 70 V HA 0.264 4.396 4.120 0.018 0.000 0.318 70 V C 0.694 176.753 176.094 -0.058 0.000 1.085 70 V CA -0.984 61.283 62.300 -0.056 0.000 0.998 70 V CB 2.450 34.242 31.823 -0.051 0.000 1.063 70 V HN 0.050 nan 8.190 nan 0.000 0.447 71 L N 2.113 123.308 121.223 -0.047 0.000 3.048 71 L HA 0.505 4.856 4.340 0.018 0.000 0.234 71 L C 0.949 177.801 176.870 -0.032 0.000 1.318 71 L CA 0.259 55.073 54.840 -0.043 0.000 1.109 71 L CB 0.335 42.371 42.059 -0.038 0.000 1.480 71 L HN 0.941 nan 8.230 nan 0.000 0.495 72 G N 0.157 108.938 108.800 -0.031 0.000 4.399 72 G HA2 0.178 4.149 3.960 0.018 0.000 0.268 72 G HA3 0.178 4.149 3.960 0.018 0.000 0.268 72 G C -0.327 174.568 174.900 -0.008 0.000 1.038 72 G CA -0.188 44.903 45.100 -0.016 0.000 0.811 72 G HN 0.146 nan 8.290 nan 0.000 0.408 73 L N 0.479 121.687 121.223 -0.025 0.000 2.292 73 L HA 0.646 4.997 4.340 0.018 0.000 0.284 73 L C 1.137 177.995 176.870 -0.020 0.000 1.065 73 L CA -0.549 54.282 54.840 -0.016 0.000 0.806 73 L CB 0.552 42.579 42.059 -0.053 0.000 1.175 73 L HN 0.025 nan 8.230 nan 0.000 0.431 74 T N -1.365 113.201 114.554 0.020 0.000 3.100 74 T HA 0.294 4.655 4.350 0.018 0.000 0.253 74 T C 0.088 174.634 174.700 -0.257 0.000 1.118 74 T CA 0.406 62.486 62.100 -0.034 0.000 1.058 74 T CB -0.429 68.507 68.868 0.114 0.000 0.953 74 T HN 0.451 nan 8.240 nan 0.000 0.515 75 F N 0.894 120.568 119.950 -0.460 0.000 2.641 75 F HA 0.680 5.219 4.527 0.020 0.000 0.308 75 F C -1.238 174.439 175.800 -0.206 0.000 1.105 75 F CA -1.541 56.113 58.000 -0.576 0.000 0.964 75 F CB 1.763 39.976 39.000 -1.310 0.000 1.294 75 F HN 0.004 nan 8.300 nan 0.000 0.442 76 R N 4.649 124.376 120.500 -1.288 0.000 2.563 76 R HA 0.423 4.774 4.340 0.018 0.000 0.262 76 R C -2.312 173.480 176.300 -0.847 0.000 1.128 76 R CA -0.816 54.800 56.100 -0.807 0.000 0.969 76 R CB 1.809 31.872 30.300 -0.395 0.000 1.251 76 R HN 0.795 nan 8.270 nan 0.000 0.442 77 K N 3.480 123.627 120.400 -0.421 0.000 2.545 77 K HA 0.259 4.590 4.320 0.018 0.000 0.252 77 K C -1.322 175.235 176.600 -0.072 0.000 0.948 77 K CA -0.764 55.405 56.287 -0.198 0.000 0.827 77 K CB 1.335 33.834 32.500 -0.002 0.000 1.128 77 K HN 0.547 nan 8.250 nan 0.000 0.429 78 D N 5.389 125.738 120.400 -0.086 0.000 2.312 78 D HA 0.101 4.752 4.640 0.018 0.000 0.252 78 D C 0.914 177.205 176.300 -0.014 0.000 1.150 78 D CA -0.007 53.955 54.000 -0.064 0.000 0.870 78 D CB 1.336 42.083 40.800 -0.088 0.000 1.153 78 D HN 0.520 nan 8.370 nan 0.000 0.457 79 L N 1.546 122.775 121.223 0.010 0.000 2.638 79 L HA 0.287 4.638 4.340 0.018 0.000 0.232 79 L C 0.098 177.070 176.870 0.170 0.000 1.099 79 L CA 0.037 54.915 54.840 0.063 0.000 0.883 79 L CB 0.273 42.361 42.059 0.048 0.000 1.136 79 L HN 0.244 nan 8.230 nan 0.000 0.492 80 F N -0.327 119.574 119.950 -0.082 0.000 2.708 80 F HA 0.590 5.131 4.527 0.022 0.000 0.309 80 F C -1.801 173.946 175.800 -0.088 0.000 1.120 80 F CA -1.109 56.852 58.000 -0.065 0.000 0.978 80 F CB 1.366 40.335 39.000 -0.052 0.000 1.283 80 F HN -0.447 nan 8.300 nan 0.000 0.439 81 V N 3.211 122.540 119.914 -0.974 0.000 2.851 81 V HA 0.885 5.016 4.120 0.018 0.000 0.307 81 V C -1.178 174.388 176.094 -0.880 0.000 1.129 81 V CA -0.425 61.444 62.300 -0.719 0.000 0.932 81 V CB 1.719 33.329 31.823 -0.355 0.000 1.024 81 V HN 1.185 nan 8.190 nan 0.000 0.426 82 A N 3.652 126.127 122.820 -0.576 0.000 2.446 82 A HA 0.806 5.137 4.320 0.018 0.000 0.282 82 A C -0.836 176.771 177.584 0.037 0.000 1.102 82 A CA -0.555 51.334 52.037 -0.246 0.000 0.737 82 A CB 0.839 19.795 19.000 -0.074 0.000 1.212 82 A HN 0.826 nan 8.150 nan 0.000 0.434 83 N N 0.199 118.951 118.700 0.088 0.000 2.443 83 N HA 0.665 5.416 4.740 0.018 0.000 0.295 83 N C -0.907 174.733 175.510 0.217 0.000 1.076 83 N CA -0.256 52.892 53.050 0.164 0.000 0.919 83 N CB 2.118 40.656 38.487 0.086 0.000 1.176 83 N HN 0.342 nan 8.380 nan 0.000 0.487 84 V N 1.394 121.446 119.914 0.230 0.000 2.686 84 V HA 0.309 4.440 4.120 0.018 0.000 0.306 84 V C -0.409 175.740 176.094 0.093 0.000 1.065 84 V CA -0.880 61.494 62.300 0.123 0.000 0.894 84 V CB 1.782 33.597 31.823 -0.013 0.000 1.004 84 V HN 0.573 nan 8.190 nan 0.000 0.424 85 Q N 2.611 122.436 119.800 0.042 0.000 2.332 85 Q HA 0.419 4.770 4.340 0.018 0.000 0.263 85 Q C 0.352 176.261 176.000 -0.152 0.000 0.979 85 Q CA 1.103 56.837 55.803 -0.115 0.000 0.885 85 Q CB 1.510 30.206 28.738 -0.070 0.000 1.218 85 Q HN 0.841 nan 8.270 nan 0.000 0.405 86 S N 2.856 118.399 115.700 -0.261 0.000 3.624 86 S HA 0.107 4.588 4.470 0.018 0.000 0.244 86 S C 0.838 175.284 174.600 -0.256 0.000 1.115 86 S CA 0.083 58.199 58.200 -0.140 0.000 0.820 86 S CB -0.677 62.501 63.200 -0.038 0.000 0.964 86 S HN 0.676 nan 8.310 nan 0.000 0.508 87 F N 4.677 124.387 119.950 -0.400 0.000 2.010 87 F HA 0.175 4.708 4.527 0.010 0.000 0.296 87 F C -1.992 173.419 175.800 -0.649 0.000 1.146 87 F CA 0.881 58.511 58.000 -0.616 0.000 1.181 87 F CB -0.983 37.733 39.000 -0.474 0.000 0.965 87 F HN 0.111 nan 8.300 nan 0.000 0.480 88 P HA 0.083 nan 4.420 nan 0.000 0.268 88 P C -2.493 174.519 177.300 -0.479 0.000 1.282 88 P CA -1.117 61.559 63.100 -0.706 0.000 0.880 88 P CB 0.095 31.642 31.700 -0.255 0.000 0.971 89 P HA -0.014 nan 4.420 nan 0.000 0.260 89 P C -0.441 176.785 177.300 -0.124 0.000 1.207 89 P CA 0.411 63.407 63.100 -0.173 0.000 0.780 89 P CB 0.416 32.105 31.700 -0.017 0.000 0.789 90 A N 7.346 130.110 122.820 -0.094 0.000 2.302 90 A HA 0.390 4.721 4.320 0.018 0.000 0.295 90 A C -0.780 176.784 177.584 -0.034 0.000 1.235 90 A CA -1.532 50.469 52.037 -0.060 0.000 0.876 90 A CB 0.009 18.983 19.000 -0.044 0.000 1.133 90 A HN 0.390 nan 8.150 nan 0.000 0.533 91 P HA -0.215 nan 4.420 nan 0.000 0.219 91 P C 0.716 178.011 177.300 -0.009 0.000 1.146 91 P CA 1.377 64.467 63.100 -0.017 0.000 0.808 91 P CB 0.259 31.950 31.700 -0.015 0.000 0.779 92 E N 0.835 121.031 120.200 -0.007 0.000 2.023 92 E HA -0.135 4.226 4.350 0.018 0.000 0.196 92 E C 0.383 176.986 176.600 0.005 0.000 1.003 92 E CA 0.868 57.269 56.400 0.002 0.000 0.809 92 E CB -0.717 28.986 29.700 0.006 0.000 0.755 92 E HN 0.317 nan 8.360 nan 0.000 0.449 93 D N 2.374 122.776 120.400 0.003 0.000 2.608 93 D HA 0.035 4.686 4.640 0.018 0.000 0.224 93 D C 0.080 176.380 176.300 0.000 0.000 1.123 93 D CA 0.170 54.174 54.000 0.006 0.000 1.030 93 D CB 0.103 40.907 40.800 0.007 0.000 1.093 93 D HN 0.120 nan 8.370 nan 0.000 0.497 94 K N 0.921 121.322 120.400 0.003 0.000 2.185 94 K HA 0.263 4.594 4.320 0.018 0.000 0.245 94 K C 0.116 176.714 176.600 -0.002 0.000 1.035 94 K CA 0.069 56.355 56.287 -0.001 0.000 0.847 94 K CB 0.375 32.877 32.500 0.003 0.000 1.056 94 K HN 0.273 nan 8.250 nan 0.000 0.518 95 K N 0.640 121.037 120.400 -0.005 0.000 2.931 95 K HA 0.163 4.494 4.320 0.018 0.000 0.321 95 K C -2.708 173.885 176.600 -0.013 0.000 1.191 95 K CA -0.502 55.780 56.287 -0.008 0.000 0.954 95 K CB -0.280 32.210 32.500 -0.016 0.000 1.350 95 K HN 0.491 nan 8.250 nan 0.000 0.396 96 P HA 0.233 nan 4.420 nan 0.000 0.216 96 P C -0.292 176.997 177.300 -0.019 0.000 1.153 96 P CA 0.626 63.720 63.100 -0.010 0.000 0.844 96 P CB 0.137 31.837 31.700 -0.001 0.000 0.787 97 L N -1.978 119.232 121.223 -0.022 0.000 0.685 97 L HA -0.126 4.225 4.340 0.018 0.000 0.366 97 L C 0.371 177.226 176.870 -0.024 0.000 1.004 97 L CA -0.360 54.460 54.840 -0.035 0.000 1.217 97 L CB -1.315 40.717 42.059 -0.047 0.000 0.449 97 L HN 0.091 nan 8.230 nan 0.000 0.269 98 T N 2.380 116.919 114.554 -0.024 0.000 2.773 98 T HA 0.344 4.705 4.350 0.018 0.000 0.337 98 T C 1.114 175.805 174.700 -0.015 0.000 1.086 98 T CA 0.210 62.305 62.100 -0.008 0.000 0.998 98 T CB 0.444 69.316 68.868 0.007 0.000 1.281 98 T HN 0.657 nan 8.240 nan 0.000 0.525 99 R N 0.362 120.859 120.500 -0.005 0.000 2.629 99 R HA 0.272 4.623 4.340 0.018 0.000 0.386 99 R C 0.492 176.790 176.300 -0.005 0.000 1.071 99 R CA -0.193 55.902 56.100 -0.009 0.000 1.104 99 R CB 0.150 30.446 30.300 -0.007 0.000 1.370 99 R HN 0.283 nan 8.270 nan 0.000 0.574 100 L N 0.279 121.503 121.223 0.002 0.000 2.609 100 L HA 0.203 4.554 4.340 0.018 0.000 0.230 100 L C 1.757 178.626 176.870 -0.002 0.000 1.087 100 L CA 1.234 56.084 54.840 0.016 0.000 0.874 100 L CB 0.325 42.410 42.059 0.043 0.000 1.114 100 L HN 0.033 nan 8.230 nan 0.000 0.488 101 Q N -0.007 119.777 119.800 -0.028 0.000 1.937 101 Q HA -0.170 4.181 4.340 0.018 0.000 0.198 101 Q C 1.746 177.706 176.000 -0.066 0.000 0.977 101 Q CA 1.561 57.326 55.803 -0.064 0.000 0.836 101 Q CB -0.281 28.405 28.738 -0.086 0.000 0.899 101 Q HN 0.628 nan 8.270 nan 0.000 0.437 102 E N 0.967 121.131 120.200 -0.060 0.000 2.169 102 E HA -0.274 4.088 4.350 0.018 0.000 0.202 102 E C 1.934 178.502 176.600 -0.053 0.000 1.016 102 E CA 1.031 57.395 56.400 -0.061 0.000 0.817 102 E CB -0.166 29.505 29.700 -0.048 0.000 0.736 102 E HN 0.142 nan 8.360 nan 0.000 0.462 103 R N 0.723 121.200 120.500 -0.039 0.000 2.082 103 R HA -0.039 4.312 4.340 0.018 0.000 0.228 103 R C 2.733 179.014 176.300 -0.032 0.000 1.140 103 R CA 1.278 57.360 56.100 -0.030 0.000 0.920 103 R CB -0.992 29.299 30.300 -0.015 0.000 0.828 103 R HN 0.300 nan 8.270 nan 0.000 0.430 104 L N 0.901 122.109 121.223 -0.025 0.000 1.997 104 L HA -0.249 4.103 4.340 0.018 0.000 0.216 104 L C 2.602 179.421 176.870 -0.085 0.000 1.074 104 L CA 1.570 56.390 54.840 -0.032 0.000 0.763 104 L CB -0.507 41.524 42.059 -0.046 0.000 0.890 104 L HN 0.224 nan 8.230 nan 0.000 0.434 105 I N -0.363 120.143 120.570 -0.107 0.000 2.315 105 I HA -0.359 3.822 4.170 0.018 0.000 0.251 105 I C 2.476 178.532 176.117 -0.101 0.000 1.125 105 I CA 1.403 62.626 61.300 -0.128 0.000 1.392 105 I CB -0.342 37.568 38.000 -0.151 0.000 1.065 105 I HN 0.269 nan 8.210 nan 0.000 0.424 106 K N 1.008 121.362 120.400 -0.077 0.000 2.432 106 K HA -0.136 4.195 4.320 0.018 0.000 0.196 106 K C 1.989 178.560 176.600 -0.049 0.000 1.038 106 K CA 0.797 57.047 56.287 -0.062 0.000 0.986 106 K CB 0.165 32.633 32.500 -0.052 0.000 0.782 106 K HN 0.179 nan 8.250 nan 0.000 0.485 107 K N -0.248 120.128 120.400 -0.041 0.000 2.367 107 K HA 0.092 4.423 4.320 0.018 0.000 0.195 107 K C 1.236 177.836 176.600 -0.001 0.000 1.060 107 K CA -0.033 56.243 56.287 -0.018 0.000 1.022 107 K CB 0.558 33.056 32.500 -0.004 0.000 0.894 107 K HN 0.050 nan 8.250 nan 0.000 0.540 108 L N 0.089 121.288 121.223 -0.040 0.000 2.408 108 L HA 0.255 4.606 4.340 0.018 0.000 0.215 108 L C 1.177 178.017 176.870 -0.050 0.000 1.081 108 L CA 1.289 56.095 54.840 -0.057 0.000 0.840 108 L CB -0.300 41.649 42.059 -0.183 0.000 1.002 108 L HN 0.457 nan 8.230 nan 0.000 0.468 109 G N 1.202 109.962 108.800 -0.066 0.000 2.384 109 G HA2 -0.202 3.769 3.960 0.018 0.000 0.204 109 G HA3 -0.202 3.769 3.960 0.018 0.000 0.204 109 G C 0.493 175.347 174.900 -0.077 0.000 1.237 109 G CA 0.096 45.149 45.100 -0.078 0.000 1.060 109 G HN 0.287 nan 8.290 nan 0.000 0.514 110 E N -0.997 119.160 120.200 -0.073 0.000 2.318 110 E HA 0.062 4.423 4.350 0.018 0.000 0.193 110 E C 1.495 178.220 176.600 0.209 0.000 0.998 110 E CA 1.074 57.476 56.400 0.003 0.000 0.859 110 E CB -0.064 29.659 29.700 0.039 0.000 0.812 110 E HN 0.498 nan 8.360 nan 0.000 0.492 111 H N 1.292 120.436 119.070 0.122 0.000 2.556 111 H HA 0.332 4.902 4.556 0.022 0.000 0.268 111 H C 0.162 175.656 175.328 0.277 0.000 0.996 111 H CA 0.206 56.418 56.048 0.273 0.000 1.157 111 H CB -0.284 29.585 29.762 0.178 0.000 1.355 111 H HN 0.275 nan 8.280 nan 0.000 0.597 112 A N 0.651 123.560 122.820 0.149 0.000 2.362 112 A HA 0.425 4.756 4.320 0.018 0.000 0.276 112 A C -0.973 176.502 177.584 -0.181 0.000 1.153 112 A CA -0.095 51.947 52.037 0.009 0.000 0.813 112 A CB -0.042 18.888 19.000 -0.116 0.000 1.081 112 A HN 0.228 nan 8.150 nan 0.000 0.507 113 Y N 3.241 123.568 120.300 0.046 0.000 2.442 113 Y HA 0.508 5.074 4.550 0.026 0.000 0.344 113 Y C -2.104 173.806 175.900 0.017 0.000 0.976 113 Y CA -1.893 56.224 58.100 0.028 0.000 1.040 113 Y CB 2.722 41.214 38.460 0.053 0.000 1.228 113 Y HN 0.545 nan 8.280 nan 0.000 0.451 114 P HA 0.499 nan 4.420 nan 0.000 0.284 114 P C -1.257 176.090 177.300 0.079 0.000 1.292 114 P CA -0.253 62.812 63.100 -0.058 0.000 0.800 114 P CB 1.848 33.487 31.700 -0.101 0.000 1.188 115 F N -4.242 115.668 119.950 -0.067 0.000 2.765 115 F HA 0.621 5.160 4.527 0.020 0.000 0.313 115 F C -1.982 173.666 175.800 -0.253 0.000 1.136 115 F CA -0.659 57.223 58.000 -0.196 0.000 0.952 115 F CB 0.406 39.278 39.000 -0.213 0.000 1.268 115 F HN 0.221 nan 8.300 nan 0.000 0.441 116 T N 2.306 116.789 114.554 -0.119 0.000 2.982 116 T HA 0.666 5.027 4.350 0.018 0.000 0.321 116 T C -1.674 172.852 174.700 -0.290 0.000 1.229 116 T CA -0.599 61.426 62.100 -0.125 0.000 1.044 116 T CB 1.524 70.357 68.868 -0.059 0.000 1.184 116 T HN 0.585 nan 8.240 nan 0.000 0.477 117 F N 1.188 121.245 119.950 0.179 0.000 2.520 117 F HA 0.530 5.067 4.527 0.016 0.000 0.322 117 F C 0.450 176.306 175.800 0.094 0.000 1.103 117 F CA -0.949 57.137 58.000 0.143 0.000 0.926 117 F CB 2.053 41.132 39.000 0.131 0.000 1.154 117 F HN 0.441 nan 8.300 nan 0.000 0.453 118 E N 3.859 124.245 120.200 0.311 0.000 2.149 118 E HA 0.365 4.726 4.350 0.018 0.000 0.255 118 E C -0.816 175.857 176.600 0.122 0.000 0.888 118 E CA -0.316 56.188 56.400 0.173 0.000 0.742 118 E CB 1.309 31.092 29.700 0.138 0.000 1.164 118 E HN 0.431 nan 8.360 nan 0.000 0.422 119 I N 5.589 126.174 120.570 0.026 0.000 2.505 119 I HA 0.101 4.282 4.170 0.018 0.000 0.287 119 I C -1.755 174.248 176.117 -0.191 0.000 1.104 119 I CA -1.856 59.357 61.300 -0.145 0.000 1.387 119 I CB -0.059 37.863 38.000 -0.131 0.000 1.404 119 I HN 0.209 nan 8.210 nan 0.000 0.528 120 P HA 0.021 nan 4.420 nan 0.000 0.265 120 P C -2.238 174.990 177.300 -0.120 0.000 1.187 120 P CA -0.980 62.006 63.100 -0.190 0.000 0.766 120 P CB 0.117 31.674 31.700 -0.238 0.000 0.820 121 P HA -0.139 nan 4.420 nan 0.000 0.216 121 P C 0.652 177.956 177.300 0.006 0.000 1.150 121 P CA 1.549 64.647 63.100 -0.005 0.000 0.837 121 P CB -0.095 31.618 31.700 0.023 0.000 0.786 122 N N -0.772 117.928 118.700 -0.000 0.000 2.375 122 N HA 0.091 4.842 4.740 0.018 0.000 0.220 122 N C -0.110 175.412 175.510 0.020 0.000 1.170 122 N CA 0.174 53.234 53.050 0.016 0.000 0.833 122 N CB -0.378 38.121 38.487 0.019 0.000 1.069 122 N HN 0.133 nan 8.380 nan 0.000 0.479 123 L N 1.722 122.956 121.223 0.018 0.000 2.360 123 L HA 0.471 4.822 4.340 0.018 0.000 0.271 123 L C -1.835 175.100 176.870 0.109 0.000 1.057 123 L CA -2.212 52.657 54.840 0.050 0.000 0.803 123 L CB 0.861 42.938 42.059 0.031 0.000 1.207 123 L HN 0.007 nan 8.230 nan 0.000 0.445 124 P HA 0.089 nan 4.420 nan 0.000 0.272 124 P C -0.929 176.517 177.300 0.242 0.000 1.230 124 P CA -0.364 62.830 63.100 0.156 0.000 0.788 124 P CB 0.652 32.436 31.700 0.141 0.000 0.949 125 C N 0.445 119.868 119.300 0.205 0.000 2.351 125 C HA 0.235 4.706 4.460 0.018 0.000 0.359 125 C C 1.036 176.175 174.990 0.249 0.000 1.193 125 C CA -0.178 58.967 59.018 0.212 0.000 2.270 125 C CB 0.404 28.221 27.740 0.129 0.000 2.369 125 C HN 0.539 nan 8.230 nan 0.000 0.553 126 S N 1.362 117.217 115.700 0.258 0.000 2.973 126 S HA 0.138 4.620 4.470 0.018 0.000 0.357 126 S C -0.264 174.434 174.600 0.163 0.000 1.159 126 S CA 0.197 58.537 58.200 0.234 0.000 1.423 126 S CB -0.440 62.874 63.200 0.190 0.000 1.115 126 S HN 0.622 nan 8.310 nan 0.000 0.563 127 V N 4.747 124.754 119.914 0.154 0.000 2.588 127 V HA 0.674 4.806 4.120 0.018 0.000 0.304 127 V C -0.371 175.774 176.094 0.086 0.000 1.042 127 V CA -0.234 62.141 62.300 0.125 0.000 0.877 127 V CB 2.446 34.355 31.823 0.143 0.000 0.996 127 V HN 0.689 nan 8.190 nan 0.000 0.425 128 T N 7.771 122.354 114.554 0.049 0.000 2.841 128 T HA 0.512 4.873 4.350 0.018 0.000 0.285 128 T C -0.871 173.807 174.700 -0.037 0.000 0.991 128 T CA -0.218 61.878 62.100 -0.006 0.000 0.966 128 T CB 1.365 70.223 68.868 -0.017 0.000 0.962 128 T HN 0.721 nan 8.240 nan 0.000 0.438 129 L N 3.472 124.645 121.223 -0.083 0.000 2.319 129 L HA 0.598 4.949 4.340 0.018 0.000 0.281 129 L C -0.637 176.112 176.870 -0.201 0.000 1.005 129 L CA -0.753 53.996 54.840 -0.151 0.000 0.828 129 L CB 1.466 43.416 42.059 -0.182 0.000 1.227 129 L HN 0.465 nan 8.230 nan 0.000 0.415 130 Q N 7.179 126.868 119.800 -0.185 0.000 2.421 130 Q HA 0.453 4.804 4.340 0.018 0.000 0.242 130 Q C -2.502 173.386 176.000 -0.187 0.000 1.024 130 Q CA -2.133 53.571 55.803 -0.166 0.000 0.891 130 Q CB 1.117 29.787 28.738 -0.114 0.000 1.222 130 Q HN 0.328 nan 8.270 nan 0.000 0.483 131 P HA 0.164 nan 4.420 nan 0.000 0.269 131 P C -0.264 177.006 177.300 -0.051 0.000 1.209 131 P CA 0.045 63.073 63.100 -0.119 0.000 0.776 131 P CB 0.968 32.645 31.700 -0.039 0.000 0.876 132 G N 2.498 111.298 108.800 0.001 0.000 2.557 132 G HA2 0.319 4.290 3.960 0.018 0.000 0.302 132 G HA3 0.319 4.290 3.960 0.018 0.000 0.302 132 G C -1.503 173.411 174.900 0.024 0.000 1.311 132 G CA -1.140 43.964 45.100 0.007 0.000 1.030 132 G HN 0.293 nan 8.290 nan 0.000 0.509 133 P HA -0.214 nan 4.420 nan 0.000 0.216 133 P C 1.107 178.421 177.300 0.023 0.000 1.157 133 P CA 1.815 64.925 63.100 0.015 0.000 0.880 133 P CB 0.385 32.091 31.700 0.010 0.000 0.791 134 E N 0.427 120.645 120.200 0.031 0.000 2.030 134 E HA -0.033 4.328 4.350 0.018 0.000 0.189 134 E C 0.407 177.033 176.600 0.043 0.000 0.974 134 E CA 0.205 56.623 56.400 0.030 0.000 0.807 134 E CB -0.974 28.741 29.700 0.026 0.000 0.771 134 E HN 0.067 nan 8.360 nan 0.000 0.451 135 D N 0.720 121.163 120.400 0.072 0.000 2.877 135 D HA -0.125 4.526 4.640 0.018 0.000 0.220 135 D C 0.297 176.653 176.300 0.092 0.000 1.089 135 D CA 0.713 54.780 54.000 0.110 0.000 0.811 135 D CB 0.955 41.906 40.800 0.252 0.000 1.162 135 D HN 0.150 nan 8.370 nan 0.000 0.513 136 T N 1.497 116.094 114.554 0.072 0.000 3.113 136 T HA 0.132 4.494 4.350 0.018 0.000 0.256 136 T C 0.949 175.717 174.700 0.113 0.000 1.131 136 T CA 0.386 62.527 62.100 0.068 0.000 1.074 136 T CB 0.035 68.925 68.868 0.036 0.000 0.944 136 T HN 0.455 nan 8.240 nan 0.000 0.516 137 G N 1.354 110.255 108.800 0.169 0.000 2.616 137 G HA2 0.508 4.479 3.960 0.018 0.000 0.268 137 G HA3 0.508 4.479 3.960 0.018 0.000 0.268 137 G C -0.412 174.569 174.900 0.134 0.000 1.213 137 G CA -0.631 44.614 45.100 0.243 0.000 0.926 137 G HN 0.285 nan 8.290 nan 0.000 0.523 138 K N -0.506 119.908 120.400 0.022 0.000 2.280 138 K HA 0.713 5.044 4.320 0.018 0.000 0.234 138 K C 0.180 176.534 176.600 -0.409 0.000 1.028 138 K CA -0.769 55.422 56.287 -0.160 0.000 0.882 138 K CB 0.986 33.436 32.500 -0.085 0.000 1.194 138 K HN 0.573 nan 8.250 nan 0.000 0.458 139 A N 0.113 122.737 122.820 -0.328 0.000 2.386 139 A HA 0.481 4.812 4.320 0.018 0.000 0.246 139 A C 0.453 177.748 177.584 -0.481 0.000 1.089 139 A CA 0.101 51.943 52.037 -0.326 0.000 0.790 139 A CB -0.434 18.440 19.000 -0.212 0.000 1.042 139 A HN 0.998 nan 8.150 nan 0.000 0.497 140 C N -2.202 116.880 119.300 -0.364 0.000 3.216 140 C HA 0.978 5.449 4.460 0.018 0.000 0.346 140 C C -0.041 174.773 174.990 -0.294 0.000 1.384 140 C CA -0.000 58.777 59.018 -0.401 0.000 1.208 140 C CB 0.894 28.416 27.740 -0.363 0.000 1.483 140 C HN 2.653 nan 8.230 nan 0.000 0.453 141 G N -0.767 107.776 108.800 -0.429 0.000 2.321 141 G HA2 0.643 4.614 3.960 0.018 0.000 0.298 141 G HA3 0.643 4.614 3.960 0.018 0.000 0.298 141 G C -1.339 173.472 174.900 -0.148 0.000 1.385 141 G CA 0.280 45.279 45.100 -0.169 0.000 0.856 141 G HN 2.388 nan 8.290 nan 0.000 0.584 142 V N -1.330 118.615 119.914 0.052 0.000 2.417 142 V HA 0.841 4.972 4.120 0.018 0.000 0.291 142 V C -1.065 175.056 176.094 0.044 0.000 1.024 142 V CA -0.874 61.471 62.300 0.075 0.000 0.861 142 V CB 1.569 33.494 31.823 0.170 0.000 0.985 142 V HN 0.653 nan 8.190 nan 0.000 0.436 143 D N 3.355 123.735 120.400 -0.033 0.000 2.433 143 D HA 0.455 5.106 4.640 0.018 0.000 0.236 143 D C -1.462 174.780 176.300 -0.097 0.000 1.026 143 D CA -0.155 53.856 54.000 0.020 0.000 0.884 143 D CB 2.423 43.228 40.800 0.008 0.000 1.384 143 D HN 0.659 nan 8.370 nan 0.000 0.477 144 Y N 0.802 121.119 120.300 0.028 0.000 2.356 144 Y HA 0.195 4.756 4.550 0.018 0.000 0.334 144 Y C 0.557 176.450 175.900 -0.011 0.000 0.958 144 Y CA -0.534 57.570 58.100 0.008 0.000 1.196 144 Y CB 1.333 39.801 38.460 0.013 0.000 1.137 144 Y HN 0.185 nan 8.280 nan 0.000 0.485 145 E N 3.340 123.556 120.200 0.026 0.000 2.156 145 E HA 0.563 4.924 4.350 0.018 0.000 0.279 145 E C -1.495 175.064 176.600 -0.069 0.000 0.965 145 E CA -0.624 55.765 56.400 -0.018 0.000 0.789 145 E CB 1.122 30.782 29.700 -0.066 0.000 1.098 145 E HN 0.415 nan 8.360 nan 0.000 0.397 146 V N 5.322 125.195 119.914 -0.067 0.000 2.417 146 V HA 0.384 4.515 4.120 0.018 0.000 0.291 146 V C -0.328 175.712 176.094 -0.089 0.000 1.024 146 V CA -0.680 61.553 62.300 -0.112 0.000 0.861 146 V CB 1.248 33.029 31.823 -0.070 0.000 0.985 146 V HN 0.665 nan 8.190 nan 0.000 0.436 147 K N 3.237 123.596 120.400 -0.067 0.000 2.468 147 K HA 0.914 5.245 4.320 0.018 0.000 0.252 147 K C -1.132 175.545 176.600 0.128 0.000 0.932 147 K CA -0.670 55.627 56.287 0.016 0.000 0.794 147 K CB 2.666 35.164 32.500 -0.003 0.000 1.241 147 K HN 0.706 nan 8.250 nan 0.000 0.428 148 A N 3.719 126.627 122.820 0.147 0.000 2.330 148 A HA 0.792 5.123 4.320 0.018 0.000 0.313 148 A C -1.200 176.564 177.584 0.299 0.000 1.124 148 A CA -0.761 51.363 52.037 0.146 0.000 0.774 148 A CB 0.277 19.299 19.000 0.037 0.000 1.198 148 A HN 0.733 nan 8.150 nan 0.000 0.465 149 F N -0.364 119.622 119.950 0.060 0.000 2.662 149 F HA 0.754 5.289 4.527 0.013 0.000 0.312 149 F C -0.773 175.105 175.800 0.130 0.000 1.113 149 F CA -1.871 56.176 58.000 0.078 0.000 0.951 149 F CB 0.402 39.436 39.000 0.057 0.000 1.344 149 F HN 0.448 nan 8.300 nan 0.000 0.462 150 C N 2.160 121.602 119.300 0.237 0.000 2.341 150 C HA 1.008 5.479 4.460 0.018 0.000 0.338 150 C C 0.195 175.319 174.990 0.223 0.000 1.257 150 C CA 0.082 59.189 59.018 0.147 0.000 1.883 150 C CB -0.070 27.780 27.740 0.183 0.000 2.334 150 C HN 1.195 nan 8.230 nan 0.000 0.524 151 A N 2.306 125.227 122.820 0.168 0.000 2.550 151 A HA 0.471 4.802 4.320 0.018 0.000 0.295 151 A C -0.036 177.664 177.584 0.193 0.000 1.001 151 A CA -0.511 51.649 52.037 0.204 0.000 0.660 151 A CB 0.368 19.525 19.000 0.262 0.000 1.308 151 A HN 0.745 nan 8.150 nan 0.000 0.426 152 E N 0.468 120.752 120.200 0.139 0.000 2.011 152 E HA -0.072 4.289 4.350 0.018 0.000 0.191 152 E C 0.798 177.490 176.600 0.154 0.000 0.980 152 E CA 1.119 57.585 56.400 0.110 0.000 0.814 152 E CB -0.039 29.699 29.700 0.064 0.000 0.775 152 E HN 0.635 nan 8.360 nan 0.000 0.454 153 N N -0.201 118.562 118.700 0.105 0.000 2.448 153 N HA 0.004 4.756 4.740 0.018 0.000 0.274 153 N C 0.866 176.365 175.510 -0.019 0.000 1.239 153 N CA -0.259 52.830 53.050 0.065 0.000 0.982 153 N CB 0.668 39.169 38.487 0.023 0.000 1.199 153 N HN -0.114 nan 8.380 nan 0.000 0.576 154 L N 0.443 121.572 121.223 -0.157 0.000 2.072 154 L HA -0.044 4.307 4.340 0.018 0.000 0.205 154 L C 1.991 178.757 176.870 -0.172 0.000 1.079 154 L CA 1.561 56.146 54.840 -0.425 0.000 0.752 154 L CB -2.086 39.779 42.059 -0.323 0.000 0.906 154 L HN 0.835 nan 8.230 nan 0.000 0.436 155 E N 0.586 120.733 120.200 -0.089 0.000 2.274 155 E HA -0.175 4.186 4.350 0.018 0.000 0.194 155 E C 0.965 177.549 176.600 -0.027 0.000 0.996 155 E CA -0.018 56.350 56.400 -0.053 0.000 0.840 155 E CB -0.026 29.645 29.700 -0.047 0.000 0.772 155 E HN 0.350 nan 8.360 nan 0.000 0.491 156 E N 2.132 122.336 120.200 0.007 0.000 2.552 156 E HA -0.105 4.256 4.350 0.018 0.000 0.269 156 E C -0.600 175.992 176.600 -0.013 0.000 1.287 156 E CA 0.441 56.856 56.400 0.024 0.000 1.120 156 E CB 0.420 30.166 29.700 0.076 0.000 1.010 156 E HN 0.113 nan 8.360 nan 0.000 0.489 157 K N 1.337 121.712 120.400 -0.041 0.000 2.262 157 K HA 0.251 4.582 4.320 0.018 0.000 0.282 157 K C -0.380 175.965 176.600 -0.425 0.000 1.066 157 K CA -0.325 55.831 56.287 -0.219 0.000 0.901 157 K CB 0.254 32.599 32.500 -0.260 0.000 1.089 157 K HN 0.415 nan 8.250 nan 0.000 0.476 158 I N 4.566 124.934 120.570 -0.337 0.000 2.752 158 I HA -0.031 4.150 4.170 0.018 0.000 0.287 158 I C 0.358 176.197 176.117 -0.464 0.000 1.188 158 I CA 0.286 61.414 61.300 -0.286 0.000 1.427 158 I CB 0.307 38.060 38.000 -0.412 0.000 1.365 158 I HN 0.506 nan 8.210 nan 0.000 0.585 159 H N 5.710 124.789 119.070 0.015 0.000 2.529 159 H HA 0.218 4.781 4.556 0.012 0.000 0.348 159 H C -0.105 175.231 175.328 0.013 0.000 1.079 159 H CA -0.812 55.243 56.048 0.012 0.000 1.198 159 H CB 1.539 31.323 29.762 0.037 0.000 1.521 159 H HN 0.483 nan 8.280 nan 0.000 0.514 160 K N 2.121 122.571 120.400 0.083 0.000 2.732 160 K HA -0.098 4.233 4.320 0.018 0.000 0.206 160 K C 0.851 177.490 176.600 0.065 0.000 0.992 160 K CA 0.713 57.027 56.287 0.045 0.000 1.035 160 K CB 0.194 32.708 32.500 0.023 0.000 0.843 160 K HN 0.471 nan 8.250 nan 0.000 0.488 161 R N -0.070 120.492 120.500 0.103 0.000 2.196 161 R HA 0.021 4.372 4.340 0.018 0.000 0.186 161 R C 1.350 177.698 176.300 0.080 0.000 1.163 161 R CA 0.501 56.652 56.100 0.084 0.000 1.146 161 R CB -0.363 29.992 30.300 0.092 0.000 1.113 161 R HN 0.280 nan 8.270 nan 0.000 0.513 162 N N 2.008 120.784 118.700 0.127 0.000 2.362 162 N HA 0.003 4.754 4.740 0.018 0.000 0.211 162 N C -0.601 174.985 175.510 0.126 0.000 1.170 162 N CA -0.157 52.956 53.050 0.106 0.000 0.828 162 N CB 0.399 39.004 38.487 0.195 0.000 1.034 162 N HN 0.086 nan 8.380 nan 0.000 0.475 163 S N -0.122 115.649 115.700 0.118 0.000 2.536 163 S HA 0.660 5.142 4.470 0.018 0.000 0.298 163 S C -0.326 174.314 174.600 0.066 0.000 1.083 163 S CA -0.727 57.551 58.200 0.131 0.000 0.995 163 S CB 2.095 65.366 63.200 0.118 0.000 1.058 163 S HN 0.133 nan 8.310 nan 0.000 0.488 164 V N -0.271 119.681 119.914 0.063 0.000 2.789 164 V HA 0.778 4.910 4.120 0.018 0.000 0.311 164 V C -0.650 175.438 176.094 -0.009 0.000 1.073 164 V CA -1.009 61.300 62.300 0.015 0.000 0.921 164 V CB 1.461 33.283 31.823 -0.001 0.000 1.009 164 V HN 1.032 nan 8.190 nan 0.000 0.426 165 R N 2.971 123.451 120.500 -0.033 0.000 2.725 165 R HA 0.921 5.272 4.340 0.018 0.000 0.277 165 R C -1.815 174.448 176.300 -0.062 0.000 0.987 165 R CA -0.804 55.266 56.100 -0.050 0.000 0.901 165 R CB 2.394 32.667 30.300 -0.044 0.000 1.207 165 R HN 0.877 nan 8.270 nan 0.000 0.463 166 L N -1.529 119.641 121.223 -0.089 0.000 2.545 166 L HA 0.545 4.896 4.340 0.018 0.000 0.258 166 L C -0.924 175.969 176.870 0.038 0.000 0.942 166 L CA -1.061 53.733 54.840 -0.076 0.000 0.855 166 L CB 1.446 43.197 42.059 -0.513 0.000 1.374 166 L HN 0.199 nan 8.230 nan 0.000 0.411 167 V N 3.462 123.502 119.914 0.210 0.000 2.432 167 V HA 0.511 4.642 4.120 0.018 0.000 0.271 167 V C 0.694 176.987 176.094 0.333 0.000 1.046 167 V CA -0.259 62.172 62.300 0.218 0.000 0.945 167 V CB 0.659 32.594 31.823 0.187 0.000 0.992 167 V HN 0.830 nan 8.190 nan 0.000 0.471 168 I N 2.556 123.299 120.570 0.288 0.000 3.501 168 I HA 0.793 4.974 4.170 0.018 0.000 0.297 168 I C -0.015 176.238 176.117 0.227 0.000 1.199 168 I CA -1.208 60.296 61.300 0.340 0.000 0.987 168 I CB 1.440 39.641 38.000 0.336 0.000 1.365 168 I HN 0.435 nan 8.210 nan 0.000 0.574 169 R N 1.069 121.677 120.500 0.180 0.000 2.621 169 R HA 0.395 4.746 4.340 0.018 0.000 0.284 169 R C -1.265 175.000 176.300 -0.058 0.000 0.998 169 R CA -0.872 55.264 56.100 0.059 0.000 0.895 169 R CB 2.002 32.321 30.300 0.032 0.000 1.195 169 R HN 0.612 nan 8.270 nan 0.000 0.450 170 K N 4.080 124.354 120.400 -0.209 0.000 2.334 170 K HA 0.264 4.595 4.320 0.018 0.000 0.265 170 K C -0.741 175.801 176.600 -0.096 0.000 1.039 170 K CA -0.514 55.616 56.287 -0.262 0.000 0.920 170 K CB 0.932 33.109 32.500 -0.539 0.000 1.160 170 K HN 0.433 nan 8.250 nan 0.000 0.451 171 V N 1.200 121.050 119.914 -0.106 0.000 2.532 171 V HA 0.436 4.567 4.120 0.018 0.000 0.295 171 V C -0.542 175.547 176.094 -0.009 0.000 1.041 171 V CA -1.014 61.222 62.300 -0.108 0.000 0.926 171 V CB 1.487 33.049 31.823 -0.435 0.000 0.992 171 V HN 0.727 nan 8.190 nan 0.000 0.457 172 Q N 2.704 122.566 119.800 0.103 0.000 2.257 172 Q HA 0.494 4.845 4.340 0.018 0.000 0.255 172 Q C -1.485 174.674 176.000 0.266 0.000 0.920 172 Q CA -0.408 55.489 55.803 0.158 0.000 0.927 172 Q CB 1.492 30.314 28.738 0.141 0.000 1.229 172 Q HN 0.907 nan 8.270 nan 0.000 0.433 173 Y N 2.577 122.973 120.300 0.160 0.000 2.350 173 Y HA 0.734 5.295 4.550 0.018 0.000 0.338 173 Y C -1.502 174.536 175.900 0.231 0.000 0.961 173 Y CA -0.822 57.419 58.100 0.235 0.000 1.100 173 Y CB 1.345 39.941 38.460 0.228 0.000 1.179 173 Y HN 0.725 nan 8.280 nan 0.000 0.454 174 A N 8.212 130.839 122.820 -0.322 0.000 2.343 174 A HA 0.523 4.854 4.320 0.018 0.000 0.316 174 A C -2.307 175.005 177.584 -0.452 0.000 1.104 174 A CA -1.877 50.056 52.037 -0.174 0.000 0.768 174 A CB 1.158 20.100 19.000 -0.097 0.000 1.213 174 A HN 0.655 nan 8.150 nan 0.000 0.456 175 P HA -0.105 nan 4.420 nan 0.000 0.226 175 P C 0.077 177.408 177.300 0.051 0.000 1.153 175 P CA 0.883 64.043 63.100 0.100 0.000 0.777 175 P CB 0.084 31.930 31.700 0.244 0.000 0.794 176 E N -0.808 119.373 120.200 -0.033 0.000 7.393 176 E HA -0.119 4.242 4.350 0.018 0.000 0.240 176 E C -0.664 175.920 176.600 -0.026 0.000 0.908 176 E CA -0.109 56.253 56.400 -0.064 0.000 1.573 176 E CB -0.278 29.390 29.700 -0.054 0.000 0.911 176 E HN 0.168 nan 8.360 nan 0.000 0.268 177 R N 3.434 123.911 120.500 -0.037 0.000 2.601 177 R HA 0.473 4.824 4.340 0.018 0.000 0.220 177 R C -0.827 175.458 176.300 -0.025 0.000 1.329 177 R CA -0.207 55.882 56.100 -0.018 0.000 1.043 177 R CB -0.010 30.283 30.300 -0.012 0.000 1.807 177 R HN 0.479 nan 8.270 nan 0.000 0.537 178 P HA 0.094 nan 4.420 nan 0.000 0.213 178 P C 0.370 177.657 177.300 -0.022 0.000 1.156 178 P CA 0.531 63.620 63.100 -0.018 0.000 0.884 178 P CB -0.229 31.466 31.700 -0.009 0.000 0.774 179 G N 2.735 111.525 108.800 -0.017 0.000 2.531 179 G HA2 -0.151 3.820 3.960 0.018 0.000 1.008 179 G HA3 -0.151 3.820 3.960 0.018 0.000 1.008 179 G C -1.996 172.895 174.900 -0.015 0.000 1.337 179 G CA 0.093 45.184 45.100 -0.015 0.000 0.899 179 G HN 0.436 nan 8.290 nan 0.000 0.516 180 P HA 0.317 nan 4.420 nan 0.000 0.285 180 P C -0.513 176.783 177.300 -0.006 0.000 1.269 180 P CA -0.632 62.465 63.100 -0.006 0.000 0.844 180 P CB 1.079 32.779 31.700 0.000 0.000 1.094 181 Q N 1.609 121.407 119.800 -0.003 0.000 2.352 181 Q HA 0.212 4.563 4.340 0.018 0.000 0.260 181 Q C -1.773 174.238 176.000 0.019 0.000 0.976 181 Q CA -1.481 54.324 55.803 0.004 0.000 0.881 181 Q CB -0.213 28.530 28.738 0.009 0.000 1.235 181 Q HN 0.361 nan 8.270 nan 0.000 0.419 182 P HA 0.005 nan 4.420 nan 0.000 0.271 182 P C -0.952 176.376 177.300 0.048 0.000 1.233 182 P CA 0.121 63.250 63.100 0.048 0.000 0.764 182 P CB 0.758 32.505 31.700 0.079 0.000 0.825 183 T N 1.491 116.069 114.554 0.039 0.000 2.950 183 T HA 0.784 5.145 4.350 0.018 0.000 0.288 183 T C -0.425 174.297 174.700 0.037 0.000 1.035 183 T CA -0.610 61.513 62.100 0.038 0.000 1.028 183 T CB 1.913 70.800 68.868 0.032 0.000 1.109 183 T HN 0.533 nan 8.240 nan 0.000 0.514 184 A N 1.805 124.645 122.820 0.033 0.000 2.532 184 A HA 0.698 5.029 4.320 0.018 0.000 0.296 184 A C -1.191 176.398 177.584 0.008 0.000 1.058 184 A CA -1.050 51.001 52.037 0.025 0.000 0.729 184 A CB 1.224 20.240 19.000 0.027 0.000 1.285 184 A HN 0.922 nan 8.150 nan 0.000 0.396 185 E N 0.133 120.337 120.200 0.007 0.000 2.413 185 E HA 0.838 5.199 4.350 0.018 0.000 0.277 185 E C -0.903 175.696 176.600 -0.002 0.000 0.958 185 E CA -0.900 55.479 56.400 -0.035 0.000 0.779 185 E CB 2.340 32.057 29.700 0.029 0.000 1.278 185 E HN 0.547 nan 8.360 nan 0.000 0.456 186 T N 0.431 114.959 114.554 -0.043 0.000 3.012 186 T HA 0.403 4.765 4.350 0.018 0.000 0.330 186 T C -1.426 173.322 174.700 0.081 0.000 1.321 186 T CA -0.398 61.717 62.100 0.026 0.000 1.067 186 T CB 1.959 70.823 68.868 -0.006 0.000 1.235 186 T HN 0.501 nan 8.240 nan 0.000 0.479 187 T N 3.289 117.920 114.554 0.129 0.000 2.888 187 T HA 0.759 5.120 4.350 0.018 0.000 0.284 187 T C -0.794 173.906 174.700 0.001 0.000 1.017 187 T CA -0.693 61.493 62.100 0.145 0.000 1.022 187 T CB 1.334 70.280 68.868 0.130 0.000 1.013 187 T HN 0.512 nan 8.240 nan 0.000 0.465 188 R N 1.970 122.437 120.500 -0.054 0.000 2.538 188 R HA 0.392 4.743 4.340 0.018 0.000 0.292 188 R C -1.383 174.718 176.300 -0.331 0.000 1.008 188 R CA -0.458 55.501 56.100 -0.235 0.000 0.896 188 R CB 1.113 31.213 30.300 -0.334 0.000 1.187 188 R HN 0.600 nan 8.270 nan 0.000 0.440 189 Q N 4.053 123.642 119.800 -0.351 0.000 2.331 189 Q HA 0.409 4.760 4.340 0.018 0.000 0.267 189 Q C -0.798 174.986 176.000 -0.360 0.000 1.006 189 Q CA -0.662 54.991 55.803 -0.250 0.000 0.818 189 Q CB 1.855 30.539 28.738 -0.089 0.000 1.276 189 Q HN 0.424 nan 8.270 nan 0.000 0.450 190 F N 0.638 120.595 119.950 0.012 0.000 2.364 190 F HA 0.336 4.874 4.527 0.018 0.000 0.316 190 F C 0.657 176.461 175.800 0.006 0.000 1.133 190 F CA -0.853 57.151 58.000 0.008 0.000 1.051 190 F CB 0.486 39.490 39.000 0.006 0.000 1.342 190 F HN 0.284 nan 8.300 nan 0.000 0.507 191 L N 1.609 122.971 121.223 0.233 0.000 2.499 191 L HA 0.015 4.366 4.340 0.018 0.000 0.273 191 L C 0.273 177.201 176.870 0.098 0.000 1.195 191 L CA 0.178 55.090 54.840 0.121 0.000 0.882 191 L CB -0.003 42.113 42.059 0.095 0.000 1.133 191 L HN 0.727 nan 8.230 nan 0.000 0.483 192 M N 1.402 121.040 119.600 0.064 0.000 2.879 192 M HA -0.212 4.280 4.480 0.018 0.000 0.210 192 M C -0.153 176.178 176.300 0.053 0.000 0.550 192 M CA 0.724 56.054 55.300 0.049 0.000 0.732 192 M CB -1.376 31.248 32.600 0.040 0.000 2.662 192 M HN 0.659 nan 8.290 nan 0.000 0.516 193 S N -1.291 114.447 115.700 0.064 0.000 2.580 193 S HA 0.421 4.902 4.470 0.018 0.000 0.281 193 S C -0.598 174.037 174.600 0.058 0.000 1.129 193 S CA -0.751 57.487 58.200 0.063 0.000 0.862 193 S CB 1.428 64.677 63.200 0.083 0.000 1.090 193 S HN 0.246 nan 8.310 nan 0.000 0.451 194 D N 1.471 121.896 120.400 0.043 0.000 2.369 194 D HA 0.154 4.805 4.640 0.018 0.000 0.211 194 D C -0.177 176.146 176.300 0.038 0.000 1.077 194 D CA 0.135 54.153 54.000 0.030 0.000 0.842 194 D CB 0.367 41.178 40.800 0.019 0.000 0.947 194 D HN 0.343 nan 8.370 nan 0.000 0.509 195 K N 2.898 123.334 120.400 0.059 0.000 2.416 195 K HA 0.153 4.484 4.320 0.018 0.000 0.283 195 K C -2.263 174.389 176.600 0.087 0.000 1.037 195 K CA -1.109 55.219 56.287 0.068 0.000 0.995 195 K CB 0.857 33.403 32.500 0.077 0.000 0.938 195 K HN 0.123 nan 8.250 nan 0.000 0.475 196 P HA 0.346 nan 4.420 nan 0.000 0.287 196 P C -0.837 176.535 177.300 0.120 0.000 1.279 196 P CA -0.766 62.377 63.100 0.073 0.000 0.867 196 P CB 1.458 33.183 31.700 0.042 0.000 1.127 197 L N 2.534 123.835 121.223 0.130 0.000 2.342 197 L HA 0.397 4.748 4.340 0.018 0.000 0.276 197 L C -0.913 176.056 176.870 0.165 0.000 0.997 197 L CA -0.760 54.179 54.840 0.165 0.000 0.838 197 L CB 0.647 42.845 42.059 0.232 0.000 1.224 197 L HN 0.530 nan 8.230 nan 0.000 0.416 198 H N 4.357 123.467 119.070 0.067 0.000 2.488 198 H HA 0.527 5.095 4.556 0.018 0.000 0.322 198 H C -1.295 174.083 175.328 0.083 0.000 1.078 198 H CA -0.231 55.856 56.048 0.065 0.000 1.260 198 H CB 1.622 31.429 29.762 0.075 0.000 1.425 198 H HN 0.544 nan 8.280 nan 0.000 0.471 199 L N 4.692 125.695 121.223 -0.366 0.000 2.334 199 L HA 0.506 4.857 4.340 0.018 0.000 0.273 199 L C -1.245 175.373 176.870 -0.421 0.000 1.013 199 L CA -0.385 54.296 54.840 -0.266 0.000 0.816 199 L CB 1.458 43.451 42.059 -0.110 0.000 1.278 199 L HN 0.930 nan 8.230 nan 0.000 0.431 200 E N 3.842 123.935 120.200 -0.179 0.000 2.388 200 E HA 0.728 5.089 4.350 0.018 0.000 0.289 200 E C -1.857 174.761 176.600 0.029 0.000 0.944 200 E CA -0.976 55.370 56.400 -0.089 0.000 0.792 200 E CB 1.149 30.809 29.700 -0.066 0.000 1.239 200 E HN 0.757 nan 8.360 nan 0.000 0.412 201 A N 1.653 124.492 122.820 0.033 0.000 2.532 201 A HA 0.942 5.273 4.320 0.018 0.000 0.290 201 A C -0.865 176.751 177.584 0.054 0.000 1.143 201 A CA -0.251 51.822 52.037 0.061 0.000 0.728 201 A CB 2.006 21.039 19.000 0.055 0.000 1.317 201 A HN 0.998 nan 8.150 nan 0.000 0.414 202 S N -0.708 115.028 115.700 0.060 0.000 2.587 202 S HA 0.738 5.219 4.470 0.018 0.000 0.269 202 S C -1.336 173.296 174.600 0.053 0.000 1.154 202 S CA -0.732 57.499 58.200 0.053 0.000 0.824 202 S CB 0.584 63.809 63.200 0.043 0.000 1.118 202 S HN 0.825 nan 8.310 nan 0.000 0.462 203 L N 1.615 122.873 121.223 0.057 0.000 2.330 203 L HA 0.490 4.841 4.340 0.018 0.000 0.271 203 L C 0.950 177.864 176.870 0.073 0.000 1.013 203 L CA -1.025 53.855 54.840 0.068 0.000 0.816 203 L CB 1.390 43.508 42.059 0.097 0.000 1.287 203 L HN 0.975 nan 8.230 nan 0.000 0.435 204 D N 0.734 121.191 120.400 0.096 0.000 2.263 204 D HA -0.119 4.532 4.640 0.018 0.000 0.208 204 D C 0.168 176.461 176.300 -0.012 0.000 0.971 204 D CA 1.106 55.136 54.000 0.051 0.000 0.867 204 D CB 0.215 41.052 40.800 0.062 0.000 0.929 204 D HN 0.611 nan 8.370 nan 0.000 0.492 205 K N -1.767 118.601 120.400 -0.053 0.000 2.556 205 K HA 0.258 4.589 4.320 0.018 0.000 0.289 205 K C 0.236 176.680 176.600 -0.261 0.000 1.040 205 K CA -0.797 55.353 56.287 -0.228 0.000 0.894 205 K CB 1.360 33.624 32.500 -0.393 0.000 1.547 205 K HN -0.345 nan 8.250 nan 0.000 0.417 206 E N 0.499 120.551 120.200 -0.246 0.000 2.140 206 E HA 0.206 4.567 4.350 0.018 0.000 0.191 206 E C 0.206 176.684 176.600 -0.203 0.000 0.973 206 E CA 0.609 56.931 56.400 -0.131 0.000 0.829 206 E CB 0.288 29.939 29.700 -0.082 0.000 0.781 206 E HN 0.460 nan 8.360 nan 0.000 0.466 207 I N 0.840 121.152 120.570 -0.430 0.000 2.441 207 I HA 0.253 4.434 4.170 0.018 0.000 0.295 207 I C -0.804 174.795 176.117 -0.863 0.000 0.994 207 I CA -0.662 60.344 61.300 -0.490 0.000 1.144 207 I CB 1.141 38.880 38.000 -0.435 0.000 1.314 207 I HN -0.123 nan 8.210 nan 0.000 0.445 208 Y N 4.062 124.064 120.300 -0.497 0.000 2.605 208 Y HA 0.577 5.138 4.550 0.018 0.000 0.343 208 Y C -0.996 174.413 175.900 -0.818 0.000 1.036 208 Y CA -0.799 56.962 58.100 -0.565 0.000 1.065 208 Y CB 2.001 40.274 38.460 -0.311 0.000 1.288 208 Y HN 0.282 nan 8.280 nan 0.000 0.481 209 Y N -1.129 119.160 120.300 -0.017 0.000 2.536 209 Y HA 0.393 4.954 4.550 0.018 0.000 0.347 209 Y C -0.438 175.361 175.900 -0.169 0.000 1.000 209 Y CA -1.683 56.302 58.100 -0.191 0.000 1.051 209 Y CB 0.856 39.237 38.460 -0.133 0.000 1.259 209 Y HN 0.531 nan 8.280 nan 0.000 0.468 210 H N 0.641 119.778 119.070 0.112 0.000 3.140 210 H HA 0.265 4.832 4.556 0.018 0.000 0.316 210 H C 1.176 176.522 175.328 0.031 0.000 0.986 210 H CA 1.713 57.782 56.048 0.036 0.000 1.397 210 H CB 0.083 29.888 29.762 0.072 0.000 1.377 210 H HN 0.947 nan 8.280 nan 0.000 0.585 211 G N 2.013 110.804 108.800 -0.016 0.000 2.299 211 G HA2 -0.344 3.627 3.960 0.018 0.000 0.237 211 G HA3 -0.344 3.627 3.960 0.018 0.000 0.237 211 G C 0.378 175.203 174.900 -0.124 0.000 1.027 211 G CA 0.171 45.239 45.100 -0.053 0.000 0.619 211 G HN 0.720 nan 8.290 nan 0.000 0.513 212 E N 2.330 122.496 120.200 -0.056 0.000 2.324 212 E HA 0.455 4.816 4.350 0.018 0.000 0.271 212 E C -2.107 174.407 176.600 -0.145 0.000 1.028 212 E CA -1.683 54.708 56.400 -0.015 0.000 0.890 212 E CB 0.809 30.583 29.700 0.123 0.000 1.004 212 E HN 0.237 nan 8.360 nan 0.000 0.431 213 P HA 0.108 nan 4.420 nan 0.000 0.272 213 P C -0.838 176.281 177.300 -0.302 0.000 1.223 213 P CA 0.169 63.152 63.100 -0.195 0.000 0.784 213 P CB 0.561 32.205 31.700 -0.093 0.000 0.923 214 I N 1.104 121.410 120.570 -0.441 0.000 2.389 214 I HA 0.221 4.402 4.170 0.018 0.000 0.288 214 I C 0.153 176.095 176.117 -0.290 0.000 0.999 214 I CA -0.346 60.564 61.300 -0.650 0.000 1.129 214 I CB 1.570 38.980 38.000 -0.984 0.000 1.288 214 I HN 0.168 nan 8.210 nan 0.000 0.444 215 S N 4.953 120.566 115.700 -0.144 0.000 2.480 215 S HA 0.536 5.017 4.470 0.018 0.000 0.286 215 S C -0.311 174.280 174.600 -0.015 0.000 1.180 215 S CA -0.530 57.644 58.200 -0.042 0.000 1.075 215 S CB 1.483 64.684 63.200 0.001 0.000 0.996 215 S HN 0.311 nan 8.310 nan 0.000 0.487 216 V N 5.536 125.473 119.914 0.038 0.000 2.376 216 V HA 0.339 4.470 4.120 0.018 0.000 0.287 216 V C -0.472 175.704 176.094 0.137 0.000 1.015 216 V CA -1.125 61.222 62.300 0.079 0.000 0.834 216 V CB 1.349 33.227 31.823 0.092 0.000 1.001 216 V HN 0.771 nan 8.190 nan 0.000 0.428 217 N N 4.382 123.142 118.700 0.100 0.000 2.415 217 N HA 0.309 5.060 4.740 0.018 0.000 0.246 217 N C -0.588 175.013 175.510 0.151 0.000 1.078 217 N CA -0.141 52.973 53.050 0.106 0.000 0.942 217 N CB 2.091 40.618 38.487 0.067 0.000 1.140 217 N HN 0.378 nan 8.380 nan 0.000 0.501 218 V N 2.330 122.376 119.914 0.221 0.000 2.435 218 V HA 0.189 4.320 4.120 0.018 0.000 0.290 218 V C -0.354 175.904 176.094 0.273 0.000 1.030 218 V CA -0.609 61.843 62.300 0.254 0.000 0.881 218 V CB 1.142 33.180 31.823 0.359 0.000 0.983 218 V HN 0.671 nan 8.190 nan 0.000 0.445 219 H N 3.006 122.160 119.070 0.140 0.000 2.589 219 H HA 0.742 5.309 4.556 0.018 0.000 0.351 219 H C -1.249 174.169 175.328 0.150 0.000 1.074 219 H CA -0.393 55.738 56.048 0.137 0.000 1.203 219 H CB 1.894 31.705 29.762 0.083 0.000 1.558 219 H HN 0.420 nan 8.280 nan 0.000 0.522 220 V N 5.035 124.906 119.914 -0.072 0.000 2.483 220 V HA 0.291 4.422 4.120 0.018 0.000 0.297 220 V C -0.365 175.740 176.094 0.019 0.000 1.027 220 V CA -0.717 61.606 62.300 0.038 0.000 0.855 220 V CB 1.801 33.673 31.823 0.082 0.000 0.995 220 V HN 0.915 nan 8.190 nan 0.000 0.424 221 T N 4.489 119.125 114.554 0.136 0.000 2.853 221 T HA 0.267 4.628 4.350 0.018 0.000 0.317 221 T C 0.062 174.847 174.700 0.142 0.000 1.059 221 T CA -0.161 62.037 62.100 0.163 0.000 0.954 221 T CB -0.014 69.009 68.868 0.259 0.000 0.994 221 T HN 0.667 nan 8.240 nan 0.000 0.479 222 N N 3.502 122.263 118.700 0.102 0.000 2.500 222 N HA 0.153 4.904 4.740 0.018 0.000 0.236 222 N C 0.543 176.103 175.510 0.084 0.000 1.022 222 N CA -0.455 52.651 53.050 0.094 0.000 0.935 222 N CB 0.346 38.872 38.487 0.065 0.000 1.147 222 N HN 0.410 nan 8.380 nan 0.000 0.512 223 N N 1.389 120.145 118.700 0.092 0.000 2.299 223 N HA -0.024 4.727 4.740 0.018 0.000 0.187 223 N C 0.201 175.755 175.510 0.074 0.000 1.099 223 N CA 0.244 53.338 53.050 0.073 0.000 0.867 223 N CB 0.507 39.034 38.487 0.067 0.000 0.974 223 N HN 0.452 nan 8.380 nan 0.000 0.477 224 T N 1.053 115.664 114.554 0.095 0.000 2.734 224 T HA 0.005 4.366 4.350 0.018 0.000 0.314 224 T C 1.357 176.085 174.700 0.047 0.000 1.057 224 T CA -0.041 62.119 62.100 0.100 0.000 1.047 224 T CB 0.352 69.314 68.868 0.158 0.000 0.991 224 T HN 0.452 nan 8.240 nan 0.000 0.540 225 N N -0.203 118.511 118.700 0.023 0.000 2.280 225 N HA 0.116 4.867 4.740 0.018 0.000 0.192 225 N C 0.285 175.773 175.510 -0.037 0.000 1.109 225 N CA -0.322 52.727 53.050 -0.003 0.000 0.855 225 N CB 0.624 39.109 38.487 -0.003 0.000 0.974 225 N HN 0.304 nan 8.380 nan 0.000 0.482 226 K N 0.196 120.554 120.400 -0.069 0.000 2.520 226 K HA 0.368 4.699 4.320 0.018 0.000 0.256 226 K C -0.422 176.129 176.600 -0.082 0.000 1.033 226 K CA -0.321 55.893 56.287 -0.122 0.000 1.007 226 K CB 0.905 33.248 32.500 -0.263 0.000 1.330 226 K HN -0.127 nan 8.250 nan 0.000 0.507 227 T N 0.440 114.935 114.554 -0.098 0.000 2.912 227 T HA 0.248 4.610 4.350 0.018 0.000 0.299 227 T C -1.050 173.602 174.700 -0.080 0.000 1.052 227 T CA -0.763 61.295 62.100 -0.071 0.000 0.996 227 T CB 1.641 70.474 68.868 -0.058 0.000 1.070 227 T HN 0.155 nan 8.240 nan 0.000 0.465 228 V N 4.619 124.486 119.914 -0.078 0.000 2.372 228 V HA 0.179 4.310 4.120 0.018 0.000 0.261 228 V C 1.419 177.451 176.094 -0.103 0.000 1.055 228 V CA -0.191 62.053 62.300 -0.094 0.000 0.930 228 V CB 0.411 32.156 31.823 -0.130 0.000 1.031 228 V HN 0.801 nan 8.190 nan 0.000 0.479 229 K N 3.616 123.967 120.400 -0.082 0.000 1.978 229 K HA -0.079 4.252 4.320 0.018 0.000 0.214 229 K C 0.642 177.196 176.600 -0.076 0.000 1.049 229 K CA 1.488 57.734 56.287 -0.069 0.000 0.939 229 K CB 0.077 32.545 32.500 -0.054 0.000 0.721 229 K HN 0.770 nan 8.250 nan 0.000 0.441 230 K N -0.354 119.999 120.400 -0.078 0.000 2.495 230 K HA 0.494 4.825 4.320 0.018 0.000 0.268 230 K C -1.071 175.469 176.600 -0.099 0.000 1.008 230 K CA -0.765 55.475 56.287 -0.080 0.000 0.882 230 K CB 1.783 34.254 32.500 -0.049 0.000 1.443 230 K HN -0.099 nan 8.250 nan 0.000 0.447 231 I N 1.189 121.695 120.570 -0.107 0.000 2.465 231 I HA 0.343 4.524 4.170 0.018 0.000 0.291 231 I C -0.906 175.112 176.117 -0.165 0.000 1.014 231 I CA -0.963 60.249 61.300 -0.146 0.000 1.093 231 I CB 2.090 39.980 38.000 -0.185 0.000 1.267 231 I HN 0.440 nan 8.210 nan 0.000 0.431 232 K N 6.828 127.136 120.400 -0.153 0.000 2.358 232 K HA 0.608 4.939 4.320 0.018 0.000 0.260 232 K C -1.144 175.359 176.600 -0.161 0.000 0.956 232 K CA -0.735 55.471 56.287 -0.135 0.000 0.834 232 K CB 2.273 34.729 32.500 -0.073 0.000 1.102 232 K HN 0.373 nan 8.250 nan 0.000 0.431 233 I N 2.342 122.798 120.570 -0.190 0.000 2.404 233 I HA 0.305 4.486 4.170 0.018 0.000 0.293 233 I C 0.333 176.408 176.117 -0.070 0.000 0.992 233 I CA -0.509 60.693 61.300 -0.164 0.000 1.149 233 I CB 1.129 38.978 38.000 -0.252 0.000 1.315 233 I HN 0.666 nan 8.210 nan 0.000 0.446 234 S N 4.868 120.554 115.700 -0.023 0.000 2.618 234 S HA 0.833 5.314 4.470 0.018 0.000 0.277 234 S C -1.023 173.621 174.600 0.073 0.000 1.138 234 S CA -0.723 57.489 58.200 0.020 0.000 0.844 234 S CB 2.449 65.662 63.200 0.023 0.000 1.127 234 S HN 0.245 nan 8.310 nan 0.000 0.474 235 V N 1.465 121.443 119.914 0.107 0.000 2.443 235 V HA 0.606 4.737 4.120 0.018 0.000 0.293 235 V C -0.170 176.039 176.094 0.192 0.000 1.021 235 V CA -0.516 61.913 62.300 0.214 0.000 0.848 235 V CB 1.447 33.410 31.823 0.233 0.000 0.998 235 V HN 0.901 nan 8.190 nan 0.000 0.424 236 R N 2.463 123.080 120.500 0.196 0.000 2.778 236 R HA 0.592 4.943 4.340 0.018 0.000 0.277 236 R C -0.807 175.457 176.300 -0.060 0.000 0.977 236 R CA -0.648 55.466 56.100 0.023 0.000 0.950 236 R CB 2.449 32.685 30.300 -0.107 0.000 1.165 236 R HN 0.777 nan 8.270 nan 0.000 0.474 237 Q N 1.915 121.528 119.800 -0.312 0.000 2.306 237 Q HA 0.336 4.687 4.340 0.018 0.000 0.265 237 Q C -1.688 173.947 176.000 -0.609 0.000 1.022 237 Q CA -0.643 54.838 55.803 -0.536 0.000 0.853 237 Q CB 1.357 29.818 28.738 -0.461 0.000 1.327 237 Q HN 0.530 nan 8.270 nan 0.000 0.449 238 Y N 0.238 120.349 120.300 -0.316 0.000 2.361 238 Y HA 0.647 5.208 4.550 0.018 0.000 0.337 238 Y C -0.467 175.367 175.900 -0.110 0.000 0.965 238 Y CA -0.766 57.247 58.100 -0.146 0.000 1.091 238 Y CB 2.335 40.723 38.460 -0.119 0.000 1.182 238 Y HN 0.656 nan 8.280 nan 0.000 0.450 239 A N 2.533 125.413 122.820 0.100 0.000 2.332 239 A HA 0.658 4.989 4.320 0.018 0.000 0.300 239 A C -1.426 176.271 177.584 0.188 0.000 1.153 239 A CA -0.765 51.342 52.037 0.117 0.000 0.764 239 A CB 0.525 19.576 19.000 0.086 0.000 1.174 239 A HN 0.622 nan 8.150 nan 0.000 0.467 240 D N 2.677 123.165 120.400 0.146 0.000 2.460 240 D HA 0.386 5.037 4.640 0.018 0.000 0.232 240 D C -0.533 175.854 176.300 0.145 0.000 1.079 240 D CA 0.033 54.112 54.000 0.133 0.000 0.864 240 D CB 1.072 41.917 40.800 0.077 0.000 1.048 240 D HN 0.326 nan 8.370 nan 0.000 0.523 241 I N 2.369 123.064 120.570 0.209 0.000 2.421 241 I HA 0.011 4.192 4.170 0.018 0.000 0.291 241 I C 0.863 177.046 176.117 0.111 0.000 1.089 241 I CA -0.349 61.090 61.300 0.231 0.000 1.354 241 I CB -0.041 38.186 38.000 0.379 0.000 1.413 241 I HN 0.434 nan 8.210 nan 0.000 0.513 242 C N 5.821 125.134 119.300 0.022 0.000 2.792 242 C HA 0.646 5.117 4.460 0.018 0.000 0.306 242 C C 0.436 175.337 174.990 -0.149 0.000 1.462 242 C CA -0.381 58.606 59.018 -0.051 0.000 1.640 242 C CB -1.060 26.658 27.740 -0.037 0.000 2.434 242 C HN 0.750 nan 8.230 nan 0.000 0.538 243 L N -0.217 120.885 121.223 -0.202 0.000 3.485 243 L HA 0.456 4.807 4.340 0.018 0.000 0.175 243 L C 1.452 178.111 176.870 -0.353 0.000 1.195 243 L CA 0.338 54.992 54.840 -0.309 0.000 0.874 243 L CB -1.159 40.524 42.059 -0.626 0.000 1.680 243 L HN 0.336 nan 8.230 nan 0.000 0.599 244 F N 1.004 120.559 119.950 -0.658 0.000 2.022 244 F HA -0.025 4.513 4.527 0.020 0.000 0.293 244 F C 0.993 176.430 175.800 -0.605 0.000 1.142 244 F CA 1.395 58.792 58.000 -1.005 0.000 1.177 244 F CB 0.238 38.552 39.000 -1.143 0.000 0.982 244 F HN 0.288 nan 8.300 nan 0.000 0.473 245 N N 0.608 118.905 118.700 -0.671 0.000 2.682 245 N HA 0.139 4.890 4.740 0.018 0.000 0.252 245 N C -1.025 174.381 175.510 -0.173 0.000 1.081 245 N CA -0.364 52.361 53.050 -0.542 0.000 0.844 245 N CB 0.738 38.868 38.487 -0.595 0.000 1.167 245 N HN 0.172 nan 8.380 nan 0.000 0.523 246 T N 0.955 115.421 114.554 -0.146 0.000 2.932 246 T HA 0.553 4.915 4.350 0.018 0.000 0.312 246 T C 0.222 174.911 174.700 -0.018 0.000 1.071 246 T CA -0.398 61.675 62.100 -0.045 0.000 1.128 246 T CB 1.445 70.271 68.868 -0.071 0.000 0.984 246 T HN 0.520 nan 8.240 nan 0.000 0.549 247 A N 2.294 125.131 122.820 0.028 0.000 2.586 247 A HA 0.622 4.953 4.320 0.018 0.000 0.291 247 A C -1.673 175.896 177.584 -0.024 0.000 1.062 247 A CA -1.229 50.784 52.037 -0.039 0.000 0.666 247 A CB 1.393 20.345 19.000 -0.080 0.000 1.281 247 A HN 0.743 nan 8.150 nan 0.000 0.421 248 Q N 0.404 120.131 119.800 -0.122 0.000 2.325 248 Q HA 0.627 4.978 4.340 0.018 0.000 0.270 248 Q C -1.770 174.146 176.000 -0.140 0.000 1.020 248 Q CA -0.057 55.724 55.803 -0.037 0.000 0.785 248 Q CB 1.675 30.415 28.738 0.004 0.000 1.259 248 Q HN 0.581 nan 8.270 nan 0.000 0.452 249 Y N 0.958 121.265 120.300 0.012 0.000 2.361 249 Y HA 0.489 5.050 4.550 0.018 0.000 0.332 249 Y C 0.040 175.886 175.900 -0.091 0.000 1.101 249 Y CA -0.655 57.428 58.100 -0.028 0.000 1.137 249 Y CB 1.661 40.106 38.460 -0.024 0.000 1.207 249 Y HN 0.394 nan 8.280 nan 0.000 0.463 250 K N 2.681 123.078 120.400 -0.006 0.000 2.426 250 K HA 0.739 5.070 4.320 0.018 0.000 0.254 250 K C -1.947 174.549 176.600 -0.174 0.000 0.936 250 K CA -0.493 55.655 56.287 -0.232 0.000 0.801 250 K CB 1.498 33.872 32.500 -0.210 0.000 1.139 250 K HN 0.790 nan 8.250 nan 0.000 0.424 251 C N 6.050 125.198 119.300 -0.253 0.000 2.752 251 C HA 0.578 5.049 4.460 0.018 0.000 0.360 251 C C -2.847 172.072 174.990 -0.118 0.000 1.081 251 C CA -1.538 57.403 59.018 -0.130 0.000 1.272 251 C CB 1.645 29.349 27.740 -0.061 0.000 1.754 251 C HN 0.741 nan 8.230 nan 0.000 0.483 252 P HA 0.206 nan 4.420 nan 0.000 0.281 252 P C 0.263 177.585 177.300 0.037 0.000 1.252 252 P CA 0.239 63.333 63.100 -0.009 0.000 0.778 252 P CB 1.236 32.934 31.700 -0.003 0.000 0.895 253 V N -0.152 119.813 119.914 0.085 0.000 3.380 253 V HA 0.746 4.877 4.120 0.018 0.000 0.307 253 V C 0.250 176.410 176.094 0.109 0.000 1.434 253 V CA -0.120 62.252 62.300 0.120 0.000 1.075 253 V CB -0.344 31.598 31.823 0.198 0.000 0.954 253 V HN 0.683 nan 8.190 nan 0.000 0.444 254 A N 0.669 123.539 122.820 0.083 0.000 2.562 254 A HA 0.781 5.112 4.320 0.018 0.000 0.305 254 A C -1.174 176.434 177.584 0.040 0.000 1.059 254 A CA -0.380 51.693 52.037 0.060 0.000 0.835 254 A CB 1.162 20.188 19.000 0.043 0.000 1.299 254 A HN 0.259 nan 8.150 nan 0.000 0.392 255 M N 1.409 121.026 119.600 0.029 0.000 2.619 255 M HA 0.651 5.142 4.480 0.018 0.000 0.297 255 M C -0.717 175.588 176.300 0.008 0.000 1.229 255 M CA -0.483 54.825 55.300 0.012 0.000 0.860 255 M CB 2.587 35.193 32.600 0.011 0.000 1.741 255 M HN 0.698 nan 8.290 nan 0.000 0.462 256 E N 2.810 123.002 120.200 -0.012 0.000 2.850 256 E HA 0.103 4.464 4.350 0.018 0.000 0.368 256 E C -1.522 175.059 176.600 -0.032 0.000 1.116 256 E CA -0.054 56.347 56.400 0.001 0.000 0.787 256 E CB 1.002 30.717 29.700 0.026 0.000 1.561 256 E HN 0.802 nan 8.360 nan 0.000 0.381 257 E N 0.783 120.972 120.200 -0.020 0.000 2.354 257 E HA 0.644 5.005 4.350 0.018 0.000 0.269 257 E C -0.555 176.050 176.600 0.008 0.000 1.036 257 E CA -0.645 55.736 56.400 -0.032 0.000 0.876 257 E CB 1.640 31.326 29.700 -0.022 0.000 1.009 257 E HN 0.223 nan 8.360 nan 0.000 0.416 258 A N 2.841 125.668 122.820 0.012 0.000 2.449 258 A HA 0.258 4.589 4.320 0.018 0.000 0.302 258 A C -0.517 177.090 177.584 0.040 0.000 1.048 258 A CA -0.904 51.178 52.037 0.076 0.000 0.708 258 A CB 1.475 20.606 19.000 0.218 0.000 1.274 258 A HN 0.686 nan 8.150 nan 0.000 0.410 259 D N 1.656 122.080 120.400 0.039 0.000 2.494 259 D HA 0.036 4.687 4.640 0.018 0.000 0.249 259 D C -0.524 175.781 176.300 0.008 0.000 1.223 259 D CA 0.464 54.471 54.000 0.012 0.000 0.865 259 D CB 0.037 40.845 40.800 0.013 0.000 0.974 259 D HN 0.425 nan 8.370 nan 0.000 0.491 260 D N 0.658 121.068 120.400 0.016 0.000 2.458 260 D HA 0.012 4.663 4.640 0.018 0.000 0.243 260 D C 0.518 176.722 176.300 -0.161 0.000 1.146 260 D CA 0.707 54.698 54.000 -0.016 0.000 0.877 260 D CB 1.181 41.995 40.800 0.024 0.000 1.176 260 D HN -0.120 nan 8.370 nan 0.000 0.461 261 T N 1.205 115.691 114.554 -0.113 0.000 2.902 261 T HA 0.454 4.815 4.350 0.018 0.000 0.283 261 T C -0.354 174.246 174.700 -0.168 0.000 1.009 261 T CA -0.587 61.437 62.100 -0.126 0.000 1.051 261 T CB 1.239 70.086 68.868 -0.035 0.000 0.999 261 T HN 0.006 nan 8.240 nan 0.000 0.474 262 V N 2.929 122.749 119.914 -0.156 0.000 2.419 262 V HA 0.638 4.769 4.120 0.018 0.000 0.287 262 V C 0.361 176.437 176.094 -0.030 0.000 1.017 262 V CA -1.199 61.048 62.300 -0.089 0.000 0.844 262 V CB 1.029 32.758 31.823 -0.156 0.000 1.011 262 V HN 1.093 nan 8.190 nan 0.000 0.429 263 A N 6.774 129.601 122.820 0.011 0.000 2.346 263 A HA 0.736 5.067 4.320 0.018 0.000 0.252 263 A C -2.499 175.093 177.584 0.013 0.000 1.089 263 A CA -1.332 50.710 52.037 0.008 0.000 0.797 263 A CB -0.025 18.987 19.000 0.019 0.000 1.047 263 A HN 0.623 nan 8.150 nan 0.000 0.494 264 P HA 0.183 nan 4.420 nan 0.000 0.267 264 P C 0.157 177.471 177.300 0.025 0.000 1.205 264 P CA 0.948 64.055 63.100 0.012 0.000 0.765 264 P CB 0.800 32.501 31.700 0.002 0.000 0.828 265 S N -0.116 115.605 115.700 0.035 0.000 3.382 265 S HA -0.137 4.344 4.470 0.018 0.000 0.293 265 S C 0.399 175.026 174.600 0.044 0.000 1.262 265 S CA 1.346 59.569 58.200 0.040 0.000 0.969 265 S CB -2.158 61.060 63.200 0.031 0.000 1.136 265 S HN 0.745 nan 8.310 nan 0.000 0.635 266 S N 0.277 116.006 115.700 0.049 0.000 2.677 266 S HA 0.823 5.304 4.470 0.018 0.000 0.304 266 S C -0.262 174.378 174.600 0.067 0.000 1.108 266 S CA -0.246 57.987 58.200 0.056 0.000 0.944 266 S CB 2.065 65.299 63.200 0.056 0.000 1.127 266 S HN 0.559 nan 8.310 nan 0.000 0.511 267 T N -0.505 114.086 114.554 0.061 0.000 2.797 267 T HA 0.674 5.035 4.350 0.018 0.000 0.279 267 T C -0.855 173.855 174.700 0.017 0.000 0.991 267 T CA -0.580 61.539 62.100 0.031 0.000 0.979 267 T CB 0.592 69.487 68.868 0.045 0.000 0.943 267 T HN 0.576 nan 8.240 nan 0.000 0.444 268 F N 1.661 121.483 119.950 -0.214 0.000 2.497 268 F HA 0.754 5.292 4.527 0.018 0.000 0.331 268 F C -0.554 175.067 175.800 -0.297 0.000 1.060 268 F CA -0.734 57.157 58.000 -0.181 0.000 0.989 268 F CB 1.641 40.583 39.000 -0.097 0.000 1.245 268 F HN 0.969 nan 8.300 nan 0.000 0.486 269 C N 4.475 123.092 119.300 -1.139 0.000 3.181 269 C HA 0.684 5.155 4.460 0.018 0.000 0.362 269 C C -1.374 173.147 174.990 -0.782 0.000 1.125 269 C CA -0.681 57.967 59.018 -0.617 0.000 1.265 269 C CB 0.843 28.423 27.740 -0.268 0.000 1.632 269 C HN 1.033 nan 8.230 nan 0.000 0.525 270 K N 3.497 123.718 120.400 -0.299 0.000 2.703 270 K HA 0.628 4.959 4.320 0.018 0.000 0.285 270 K C -2.121 174.373 176.600 -0.177 0.000 1.014 270 K CA -0.553 55.562 56.287 -0.287 0.000 0.858 270 K CB 1.620 33.940 32.500 -0.301 0.000 1.467 270 K HN 0.469 nan 8.250 nan 0.000 0.383 271 V N 3.579 123.318 119.914 -0.292 0.000 2.407 271 V HA 0.441 4.572 4.120 0.018 0.000 0.291 271 V C -1.262 174.658 176.094 -0.290 0.000 1.018 271 V CA -0.617 61.580 62.300 -0.172 0.000 0.842 271 V CB 0.845 32.613 31.823 -0.093 0.000 0.996 271 V HN 0.572 nan 8.190 nan 0.000 0.426 272 Y N 1.917 122.224 120.300 0.013 0.000 2.419 272 Y HA 0.630 5.191 4.550 0.018 0.000 0.328 272 Y C 0.821 176.703 175.900 -0.031 0.000 1.162 272 Y CA -0.665 57.436 58.100 0.002 0.000 1.174 272 Y CB 1.820 40.287 38.460 0.011 0.000 1.228 272 Y HN 0.456 nan 8.280 nan 0.000 0.473 273 T N 4.490 119.112 114.554 0.113 0.000 2.847 273 T HA 0.529 4.890 4.350 0.018 0.000 0.291 273 T C -0.693 174.004 174.700 -0.006 0.000 0.998 273 T CA -0.646 61.463 62.100 0.016 0.000 0.967 273 T CB 0.207 69.070 68.868 -0.009 0.000 0.954 273 T HN 0.318 nan 8.240 nan 0.000 0.441 274 L N 2.572 123.750 121.223 -0.075 0.000 2.322 274 L HA 0.717 5.068 4.340 0.018 0.000 0.269 274 L C -0.057 176.708 176.870 -0.175 0.000 1.012 274 L CA -0.926 53.858 54.840 -0.092 0.000 0.815 274 L CB 2.185 44.187 42.059 -0.095 0.000 1.295 274 L HN 0.568 nan 8.230 nan 0.000 0.438 275 T N 1.780 116.240 114.554 -0.156 0.000 3.038 275 T HA 0.299 4.660 4.350 0.018 0.000 0.344 275 T C -2.584 171.939 174.700 -0.295 0.000 1.054 275 T CA -0.982 60.935 62.100 -0.304 0.000 1.092 275 T CB 1.357 70.036 68.868 -0.315 0.000 1.031 275 T HN 0.333 nan 8.240 nan 0.000 0.482 276 P HA 0.447 nan 4.420 nan 0.000 0.271 276 P C -0.958 176.274 177.300 -0.113 0.000 1.216 276 P CA -0.174 62.879 63.100 -0.079 0.000 0.771 276 P CB 0.569 32.262 31.700 -0.012 0.000 0.864 277 F N 1.176 121.163 119.950 0.061 0.000 2.641 277 F HA 0.099 4.637 4.527 0.018 0.000 0.308 277 F C 0.934 176.763 175.800 0.047 0.000 1.105 277 F CA -0.997 57.034 58.000 0.051 0.000 0.964 277 F CB 2.071 41.092 39.000 0.035 0.000 1.294 277 F HN 0.075 nan 8.300 nan 0.000 0.442 278 L N 2.950 124.336 121.223 0.272 0.000 2.095 278 L HA 0.112 4.463 4.340 0.018 0.000 0.204 278 L C 2.231 179.132 176.870 0.052 0.000 1.080 278 L CA 2.300 57.213 54.840 0.122 0.000 0.759 278 L CB -0.964 41.135 42.059 0.068 0.000 0.914 278 L HN 0.756 nan 8.230 nan 0.000 0.439 279 A N 0.206 123.006 122.820 -0.032 0.000 1.915 279 A HA -0.287 4.044 4.320 0.018 0.000 0.220 279 A C 1.794 179.352 177.584 -0.043 0.000 1.198 279 A CA 2.276 54.250 52.037 -0.105 0.000 0.647 279 A CB -1.054 17.773 19.000 -0.288 0.000 0.825 279 A HN 0.754 nan 8.150 nan 0.000 0.456 280 N N -0.646 118.060 118.700 0.011 0.000 2.362 280 N HA 0.035 4.786 4.740 0.018 0.000 0.204 280 N C 0.150 175.694 175.510 0.056 0.000 1.166 280 N CA 0.705 53.781 53.050 0.043 0.000 0.831 280 N CB -0.073 38.471 38.487 0.094 0.000 1.008 280 N HN 0.698 nan 8.380 nan 0.000 0.472 281 N N -0.099 118.632 118.700 0.051 0.000 2.104 281 N HA 0.134 4.885 4.740 0.018 0.000 0.227 281 N C 0.946 176.472 175.510 0.026 0.000 1.321 281 N CA -0.489 52.590 53.050 0.048 0.000 0.877 281 N CB 0.679 39.211 38.487 0.075 0.000 1.117 281 N HN -0.007 nan 8.380 nan 0.000 0.486 282 R N 1.595 122.104 120.500 0.015 0.000 2.261 282 R HA -0.337 4.014 4.340 0.018 0.000 0.241 282 R C 2.204 178.502 176.300 -0.003 0.000 1.113 282 R CA 2.693 58.793 56.100 0.000 0.000 0.908 282 R CB -1.318 28.975 30.300 -0.011 0.000 0.938 282 R HN 0.455 nan 8.270 nan 0.000 0.427 283 E N 2.309 122.507 120.200 -0.003 0.000 2.149 283 E HA -0.276 4.085 4.350 0.018 0.000 0.215 283 E C 1.168 177.766 176.600 -0.004 0.000 1.055 283 E CA 2.096 58.494 56.400 -0.004 0.000 0.870 283 E CB -0.599 29.101 29.700 -0.000 0.000 0.764 283 E HN 0.520 nan 8.360 nan 0.000 0.463 284 K N -0.297 120.105 120.400 0.002 0.000 2.494 284 K HA 0.167 4.498 4.320 0.018 0.000 0.273 284 K C -0.036 176.558 176.600 -0.010 0.000 0.970 284 K CA 0.555 56.843 56.287 0.002 0.000 0.963 284 K CB 0.220 32.727 32.500 0.011 0.000 0.913 284 K HN 0.346 nan 8.250 nan 0.000 0.502 285 R N 0.644 121.135 120.500 -0.014 0.000 2.536 285 R HA 0.288 4.639 4.340 0.018 0.000 0.269 285 R C -0.205 176.072 176.300 -0.039 0.000 1.113 285 R CA -0.022 56.056 56.100 -0.037 0.000 0.948 285 R CB 1.990 32.269 30.300 -0.034 0.000 1.237 285 R HN 0.928 nan 8.270 nan 0.000 0.441 286 G N 1.241 109.975 108.800 -0.109 0.000 2.738 286 G HA2 -0.140 3.831 3.960 0.018 0.000 0.195 286 G HA3 -0.140 3.831 3.960 0.018 0.000 0.195 286 G C -0.398 174.348 174.900 -0.256 0.000 1.001 286 G CA -0.163 44.834 45.100 -0.171 0.000 0.759 286 G HN 0.320 nan 8.290 nan 0.000 0.494 287 L N 0.550 121.692 121.223 -0.135 0.000 2.454 287 L HA 0.955 5.306 4.340 0.018 0.000 0.256 287 L C 0.517 177.323 176.870 -0.107 0.000 1.136 287 L CA -1.036 53.745 54.840 -0.098 0.000 0.804 287 L CB 0.210 42.252 42.059 -0.027 0.000 1.181 287 L HN 0.711 nan 8.230 nan 0.000 0.469 288 A N 1.909 124.697 122.820 -0.053 0.000 2.290 288 A HA 0.807 5.138 4.320 0.018 0.000 0.310 288 A C -0.385 177.224 177.584 0.042 0.000 1.202 288 A CA -0.526 51.501 52.037 -0.016 0.000 0.837 288 A CB 0.127 19.135 19.000 0.012 0.000 1.139 288 A HN 0.733 nan 8.150 nan 0.000 0.509 289 L N 1.028 122.270 121.223 0.032 0.000 2.286 289 L HA 0.472 4.823 4.340 0.018 0.000 0.265 289 L C 0.306 177.216 176.870 0.066 0.000 1.012 289 L CA -0.943 53.927 54.840 0.049 0.000 0.818 289 L CB 1.647 43.717 42.059 0.019 0.000 1.337 289 L HN 0.810 nan 8.230 nan 0.000 0.438 290 D N -0.748 119.693 120.400 0.068 0.000 2.358 290 D HA 0.321 4.972 4.640 0.018 0.000 0.224 290 D C 0.351 176.696 176.300 0.075 0.000 1.123 290 D CA 0.074 54.125 54.000 0.085 0.000 0.833 290 D CB 0.796 41.653 40.800 0.095 0.000 0.946 290 D HN 0.639 nan 8.370 nan 0.000 0.505 291 G N -0.479 108.358 108.800 0.061 0.000 2.364 291 G HA2 0.240 4.211 3.960 0.018 0.000 0.286 291 G HA3 0.240 4.211 3.960 0.018 0.000 0.286 291 G C -1.457 173.462 174.900 0.031 0.000 1.241 291 G CA -1.017 44.128 45.100 0.075 0.000 0.887 291 G HN 0.073 nan 8.290 nan 0.000 0.484 292 K N 0.166 120.576 120.400 0.016 0.000 2.098 292 K HA 0.547 4.879 4.320 0.018 0.000 0.261 292 K C 1.009 177.557 176.600 -0.088 0.000 0.987 292 K CA -0.797 55.423 56.287 -0.113 0.000 0.916 292 K CB 2.319 34.617 32.500 -0.337 0.000 1.039 292 K HN 0.285 nan 8.250 nan 0.000 0.455 293 L N 1.849 123.016 121.223 -0.094 0.000 2.005 293 L HA -0.233 4.118 4.340 0.018 0.000 0.207 293 L C 2.563 179.400 176.870 -0.055 0.000 1.072 293 L CA 1.671 56.476 54.840 -0.057 0.000 0.744 293 L CB -0.452 41.573 42.059 -0.056 0.000 0.895 293 L HN 0.747 nan 8.230 nan 0.000 0.433 294 K N -0.405 119.932 120.400 -0.106 0.000 2.127 294 K HA -0.214 4.117 4.320 0.018 0.000 0.208 294 K C 0.366 176.970 176.600 0.007 0.000 1.047 294 K CA 1.256 57.498 56.287 -0.075 0.000 0.927 294 K CB -0.791 31.637 32.500 -0.121 0.000 0.716 294 K HN 0.400 nan 8.250 nan 0.000 0.450 295 H N 1.914 120.970 119.070 -0.024 0.000 3.026 295 H HA 0.021 4.588 4.556 0.018 0.000 0.289 295 H C -0.264 175.046 175.328 -0.030 0.000 1.022 295 H CA -0.594 55.436 56.048 -0.030 0.000 1.477 295 H CB 0.591 30.332 29.762 -0.034 0.000 1.510 295 H HN 0.354 nan 8.280 nan 0.000 0.535 296 E N 3.637 123.900 120.200 0.104 0.000 2.373 296 E HA -0.042 4.319 4.350 0.018 0.000 0.263 296 E C 0.242 176.854 176.600 0.020 0.000 1.073 296 E CA 0.074 56.497 56.400 0.039 0.000 0.894 296 E CB 0.557 30.266 29.700 0.014 0.000 1.008 296 E HN 0.959 nan 8.360 nan 0.000 0.420 297 D N 1.371 121.777 120.400 0.011 0.000 2.865 297 D HA -0.125 4.526 4.640 0.018 0.000 0.196 297 D C -1.020 175.293 176.300 0.023 0.000 0.948 297 D CA 0.635 54.638 54.000 0.004 0.000 0.990 297 D CB -1.903 38.870 40.800 -0.045 0.000 1.039 297 D HN 0.362 nan 8.370 nan 0.000 0.456 298 T N 1.455 116.028 114.554 0.031 0.000 2.829 298 T HA 0.590 4.951 4.350 0.018 0.000 0.282 298 T C 0.316 175.008 174.700 -0.013 0.000 0.990 298 T CA -0.457 61.660 62.100 0.029 0.000 1.028 298 T CB 1.761 70.660 68.868 0.052 0.000 0.951 298 T HN 0.167 nan 8.240 nan 0.000 0.460 299 N N 1.008 119.668 118.700 -0.066 0.000 3.100 299 N HA 0.527 5.278 4.740 0.018 0.000 0.344 299 N C -0.693 174.765 175.510 -0.087 0.000 1.413 299 N CA -0.747 52.199 53.050 -0.173 0.000 0.752 299 N CB 1.163 39.259 38.487 -0.653 0.000 1.519 299 N HN 0.349 nan 8.380 nan 0.000 0.620 300 L N 1.254 122.439 121.223 -0.063 0.000 2.395 300 L HA 0.366 4.717 4.340 0.018 0.000 0.269 300 L C 0.874 177.857 176.870 0.187 0.000 1.133 300 L CA -0.613 54.303 54.840 0.126 0.000 0.812 300 L CB 0.616 42.820 42.059 0.242 0.000 1.125 300 L HN 0.537 nan 8.230 nan 0.000 0.452 301 A N 2.107 125.066 122.820 0.232 0.000 2.498 301 A HA 0.329 4.660 4.320 0.018 0.000 0.239 301 A C 0.469 178.289 177.584 0.394 0.000 1.068 301 A CA -0.230 51.959 52.037 0.254 0.000 0.766 301 A CB 0.058 19.169 19.000 0.184 0.000 1.003 301 A HN 0.784 nan 8.150 nan 0.000 0.497 302 S N 1.690 117.606 115.700 0.360 0.000 2.669 302 S HA 0.480 4.961 4.470 0.018 0.000 0.270 302 S C 0.288 175.062 174.600 0.290 0.000 1.225 302 S CA -0.479 57.923 58.200 0.337 0.000 0.991 302 S CB 0.763 64.131 63.200 0.281 0.000 0.987 302 S HN 0.694 nan 8.310 nan 0.000 0.552 303 S N 1.702 117.544 115.700 0.237 0.000 2.515 303 S HA 0.152 4.633 4.470 0.018 0.000 0.285 303 S C 0.150 174.822 174.600 0.121 0.000 1.265 303 S CA -0.270 58.037 58.200 0.178 0.000 1.079 303 S CB -0.205 63.064 63.200 0.114 0.000 0.877 303 S HN 0.701 nan 8.310 nan 0.000 0.493 304 T N 5.637 120.253 114.554 0.103 0.000 2.784 304 T HA 0.154 4.515 4.350 0.018 0.000 0.291 304 T C 0.369 175.107 174.700 0.064 0.000 0.942 304 T CA -0.031 62.121 62.100 0.086 0.000 1.161 304 T CB -0.250 68.663 68.868 0.075 0.000 0.885 304 T HN 0.355 nan 8.240 nan 0.000 0.534 305 L N 5.727 126.990 121.223 0.066 0.000 2.350 305 L HA 0.723 5.074 4.340 0.018 0.000 0.275 305 L C 0.166 177.064 176.870 0.046 0.000 1.099 305 L CA -0.641 54.230 54.840 0.051 0.000 0.808 305 L CB 0.699 42.792 42.059 0.056 0.000 1.149 305 L HN 0.574 nan 8.230 nan 0.000 0.442 306 L N 0.765 122.009 121.223 0.035 0.000 2.622 306 L HA 0.665 5.016 4.340 0.018 0.000 0.258 306 L C -1.310 175.574 176.870 0.024 0.000 0.996 306 L CA -1.167 53.691 54.840 0.031 0.000 0.858 306 L CB 2.291 44.367 42.059 0.028 0.000 1.449 306 L HN 0.534 nan 8.230 nan 0.000 0.411 307 R N -0.210 120.304 120.500 0.023 0.000 2.875 307 R HA 0.773 5.124 4.340 0.018 0.000 0.251 307 R C -0.017 176.292 176.300 0.015 0.000 1.123 307 R CA -0.196 55.916 56.100 0.019 0.000 1.064 307 R CB 0.440 30.753 30.300 0.023 0.000 1.205 307 R HN 0.817 nan 8.270 nan 0.000 0.503 308 E N 0.212 120.420 120.200 0.013 0.000 2.468 308 E HA 0.162 4.523 4.350 0.018 0.000 0.263 308 E C 1.097 177.704 176.600 0.012 0.000 1.192 308 E CA 0.148 56.554 56.400 0.011 0.000 1.016 308 E CB -0.646 29.061 29.700 0.011 0.000 0.980 308 E HN 0.873 nan 8.360 nan 0.000 0.467 309 G N -0.995 107.810 108.800 0.009 0.000 2.483 309 G HA2 0.122 4.093 3.960 0.018 0.000 0.309 309 G HA3 0.122 4.093 3.960 0.018 0.000 0.309 309 G C 0.548 175.455 174.900 0.012 0.000 0.908 309 G CA 1.413 46.519 45.100 0.010 0.000 0.943 309 G HN 1.816 nan 8.290 nan 0.000 0.511 310 A N -0.563 122.264 122.820 0.012 0.000 2.312 310 A HA 0.673 5.004 4.320 0.018 0.000 0.326 310 A C 0.265 177.856 177.584 0.011 0.000 1.172 310 A CA -0.465 51.580 52.037 0.014 0.000 0.821 310 A CB 0.687 19.698 19.000 0.018 0.000 1.166 310 A HN 0.496 nan 8.150 nan 0.000 0.493 311 N N 1.235 119.943 118.700 0.013 0.000 2.401 311 N HA 0.118 4.869 4.740 0.018 0.000 0.255 311 N C 1.079 176.593 175.510 0.008 0.000 1.110 311 N CA -0.304 52.751 53.050 0.009 0.000 0.949 311 N CB 0.470 38.963 38.487 0.011 0.000 1.110 311 N HN 0.729 nan 8.380 nan 0.000 0.490 312 R N 3.063 123.564 120.500 0.002 0.000 2.062 312 R HA -0.086 4.265 4.340 0.018 0.000 0.229 312 R C 1.240 177.533 176.300 -0.011 0.000 1.128 312 R CA 1.296 57.395 56.100 -0.000 0.000 0.960 312 R CB 0.123 30.420 30.300 -0.004 0.000 0.855 312 R HN 0.694 nan 8.270 nan 0.000 0.432 313 E N 0.515 120.702 120.200 -0.023 0.000 2.058 313 E HA -0.238 4.123 4.350 0.018 0.000 0.194 313 E C 2.017 178.585 176.600 -0.054 0.000 0.997 313 E CA 1.447 57.819 56.400 -0.048 0.000 0.801 313 E CB -0.204 29.468 29.700 -0.046 0.000 0.746 313 E HN 0.400 nan 8.360 nan 0.000 0.450 314 I N 1.191 121.748 120.570 -0.022 0.000 2.502 314 I HA -0.281 3.900 4.170 0.018 0.000 0.258 314 I C 2.027 178.146 176.117 0.004 0.000 1.172 314 I CA 0.922 62.219 61.300 -0.005 0.000 1.430 314 I CB -0.101 37.907 38.000 0.014 0.000 1.086 314 I HN 0.162 nan 8.210 nan 0.000 0.440 315 L N -0.257 120.971 121.223 0.008 0.000 2.478 315 L HA 0.041 4.392 4.340 0.018 0.000 0.223 315 L C 1.827 178.730 176.870 0.055 0.000 1.140 315 L CA 0.678 55.542 54.840 0.040 0.000 0.842 315 L CB -0.625 41.462 42.059 0.047 0.000 0.953 315 L HN 0.512 nan 8.230 nan 0.000 0.452 316 G N 1.146 109.928 108.800 -0.031 0.000 5.356 316 G HA2 -0.326 3.645 3.960 0.018 0.000 0.309 316 G HA3 -0.326 3.645 3.960 0.018 0.000 0.309 316 G C 0.228 175.159 174.900 0.051 0.000 1.451 316 G CA 0.138 45.192 45.100 -0.076 0.000 0.978 316 G HN 0.186 nan 8.290 nan 0.000 0.771 317 I N 1.341 122.018 120.570 0.177 0.000 2.418 317 I HA 0.529 4.710 4.170 0.018 0.000 0.287 317 I C -0.678 175.510 176.117 0.119 0.000 1.008 317 I CA -0.855 60.549 61.300 0.173 0.000 1.104 317 I CB 1.793 39.922 38.000 0.214 0.000 1.264 317 I HN 0.195 nan 8.210 nan 0.000 0.438 318 I N 7.285 127.909 120.570 0.091 0.000 2.342 318 I HA 0.301 4.482 4.170 0.018 0.000 0.291 318 I C -0.109 176.048 176.117 0.066 0.000 1.010 318 I CA -0.224 61.118 61.300 0.069 0.000 1.308 318 I CB 1.526 39.553 38.000 0.045 0.000 1.400 318 I HN 0.172 nan 8.210 nan 0.000 0.488 319 V N 5.615 125.564 119.914 0.059 0.000 2.604 319 V HA 0.829 4.960 4.120 0.018 0.000 0.305 319 V C -0.277 175.813 176.094 -0.006 0.000 1.043 319 V CA -0.554 61.760 62.300 0.023 0.000 0.888 319 V CB 1.746 33.605 31.823 0.059 0.000 0.995 319 V HN 0.825 nan 8.190 nan 0.000 0.429 320 S N 3.092 118.728 115.700 -0.106 0.000 2.579 320 S HA 0.846 5.327 4.470 0.018 0.000 0.272 320 S C -1.651 172.759 174.600 -0.316 0.000 1.141 320 S CA -0.775 57.358 58.200 -0.112 0.000 0.843 320 S CB 1.771 64.920 63.200 -0.085 0.000 1.122 320 S HN 0.438 nan 8.310 nan 0.000 0.468 321 Y N 0.235 120.421 120.300 -0.190 0.000 2.562 321 Y HA 0.779 5.340 4.550 0.018 0.000 0.343 321 Y C 0.238 175.957 175.900 -0.301 0.000 1.025 321 Y CA -0.799 57.105 58.100 -0.327 0.000 1.082 321 Y CB 2.175 40.067 38.460 -0.946 0.000 1.264 321 Y HN 0.722 nan 8.280 nan 0.000 0.478 322 K N 0.746 121.219 120.400 0.121 0.000 2.546 322 K HA 0.616 4.947 4.320 0.018 0.000 0.264 322 K C -1.960 174.881 176.600 0.400 0.000 0.937 322 K CA -0.843 55.589 56.287 0.242 0.000 0.833 322 K CB 2.956 35.561 32.500 0.175 0.000 1.378 322 K HN 0.332 nan 8.250 nan 0.000 0.432 323 V N 2.570 122.709 119.914 0.375 0.000 2.435 323 V HA 0.361 4.492 4.120 0.018 0.000 0.290 323 V C -0.453 175.727 176.094 0.144 0.000 1.030 323 V CA -0.594 61.856 62.300 0.250 0.000 0.881 323 V CB 1.543 33.457 31.823 0.151 0.000 0.983 323 V HN 0.604 nan 8.190 nan 0.000 0.445 324 K N 4.117 124.577 120.400 0.099 0.000 2.323 324 K HA 0.721 5.052 4.320 0.018 0.000 0.259 324 K C -1.549 175.057 176.600 0.009 0.000 0.947 324 K CA -0.467 55.856 56.287 0.059 0.000 0.819 324 K CB 1.918 34.458 32.500 0.067 0.000 1.109 324 K HN 0.471 nan 8.250 nan 0.000 0.429 325 V N 4.232 124.143 119.914 -0.004 0.000 2.513 325 V HA 0.450 4.581 4.120 0.018 0.000 0.299 325 V C -0.605 175.466 176.094 -0.039 0.000 1.035 325 V CA -0.711 61.562 62.300 -0.044 0.000 0.889 325 V CB 1.569 33.371 31.823 -0.035 0.000 0.988 325 V HN 0.765 nan 8.190 nan 0.000 0.440 326 K N 4.540 124.902 120.400 -0.063 0.000 2.535 326 K HA 0.628 4.959 4.320 0.018 0.000 0.250 326 K C -1.777 174.788 176.600 -0.059 0.000 0.948 326 K CA -0.637 55.624 56.287 -0.044 0.000 0.796 326 K CB 1.657 34.138 32.500 -0.032 0.000 1.216 326 K HN 0.605 nan 8.250 nan 0.000 0.432 327 L N 3.942 125.142 121.223 -0.040 0.000 2.295 327 L HA 0.454 4.805 4.340 0.018 0.000 0.285 327 L C -0.356 176.501 176.870 -0.023 0.000 1.035 327 L CA -1.277 53.535 54.840 -0.047 0.000 0.806 327 L CB 1.796 43.834 42.059 -0.035 0.000 1.214 327 L HN 0.282 nan 8.230 nan 0.000 0.426 328 V N 4.759 124.650 119.914 -0.038 0.000 2.334 328 V HA 0.187 4.318 4.120 0.018 0.000 0.267 328 V C 0.159 176.235 176.094 -0.030 0.000 1.040 328 V CA -0.377 61.908 62.300 -0.025 0.000 0.866 328 V CB 1.505 33.308 31.823 -0.033 0.000 1.019 328 V HN 0.423 nan 8.190 nan 0.000 0.468 329 V N 5.120 125.028 119.914 -0.009 0.000 2.350 329 V HA 0.330 4.461 4.120 0.018 0.000 0.276 329 V C 0.621 176.657 176.094 -0.097 0.000 1.028 329 V CA 0.200 62.473 62.300 -0.046 0.000 0.860 329 V CB 1.729 33.550 31.823 -0.002 0.000 0.990 329 V HN 0.876 nan 8.190 nan 0.000 0.453 341 S N 3.003 118.767 115.700 0.107 0.000 3.394 341 S HA -0.085 4.396 4.470 0.018 0.000 0.490 341 S C -0.964 173.707 174.600 0.118 0.000 0.702 341 S CA 0.987 59.245 58.200 0.098 0.000 1.358 341 S CB -1.226 62.034 63.200 0.101 0.000 1.128 341 S HN 0.762 nan 8.310 nan 0.000 0.775 342 D N 1.249 121.691 120.400 0.070 0.000 2.378 342 D HA 0.396 5.047 4.640 0.018 0.000 0.238 342 D C 0.440 176.774 176.300 0.057 0.000 1.180 342 D CA -0.423 53.614 54.000 0.061 0.000 0.895 342 D CB 0.404 41.219 40.800 0.025 0.000 1.192 342 D HN 0.310 nan 8.370 nan 0.000 0.438 343 V N -0.243 119.703 119.914 0.053 0.000 2.435 343 V HA 0.780 4.911 4.120 0.018 0.000 0.290 343 V C 0.181 176.277 176.094 0.004 0.000 1.030 343 V CA -0.724 61.590 62.300 0.024 0.000 0.881 343 V CB 0.791 32.632 31.823 0.031 0.000 0.983 343 V HN 0.810 nan 8.190 nan 0.000 0.445 344 A N 3.871 126.688 122.820 -0.004 0.000 2.606 344 A HA 0.988 5.319 4.320 0.018 0.000 0.293 344 A C -0.834 176.746 177.584 -0.006 0.000 1.082 344 A CA -0.368 51.665 52.037 -0.006 0.000 0.685 344 A CB 2.210 21.209 19.000 -0.001 0.000 1.284 344 A HN 1.631 nan 8.150 nan 0.000 0.408 345 V N -1.728 118.184 119.914 -0.002 0.000 3.167 345 V HA 0.990 5.121 4.120 0.018 0.000 0.310 345 V C -0.915 175.191 176.094 0.021 0.000 1.207 345 V CA -0.566 61.737 62.300 0.005 0.000 1.059 345 V CB 1.763 33.585 31.823 -0.001 0.000 1.079 345 V HN 1.311 nan 8.190 nan 0.000 0.446 346 E N 1.348 121.567 120.200 0.031 0.000 2.335 346 E HA 0.678 5.039 4.350 0.018 0.000 0.280 346 E C -2.131 174.506 176.600 0.062 0.000 0.918 346 E CA -0.989 55.443 56.400 0.053 0.000 0.765 346 E CB 2.204 31.936 29.700 0.053 0.000 1.218 346 E HN 0.600 nan 8.360 nan 0.000 0.425 347 L N 2.203 123.485 121.223 0.099 0.000 2.362 347 L HA 0.592 4.943 4.340 0.018 0.000 0.275 347 L C -2.427 174.559 176.870 0.192 0.000 0.998 347 L CA -1.949 52.962 54.840 0.119 0.000 0.820 347 L CB 1.580 43.709 42.059 0.116 0.000 1.270 347 L HN 0.458 nan 8.230 nan 0.000 0.415 348 P HA 0.431 nan 4.420 nan 0.000 0.290 348 P C -1.311 176.145 177.300 0.261 0.000 1.276 348 P CA -0.310 62.879 63.100 0.148 0.000 0.808 348 P CB 1.251 32.975 31.700 0.039 0.000 0.966 349 F N -0.833 119.184 119.950 0.112 0.000 2.664 349 F HA 0.753 5.291 4.527 0.019 0.000 0.329 349 F C -0.889 174.976 175.800 0.109 0.000 1.090 349 F CA -1.113 56.955 58.000 0.114 0.000 0.978 349 F CB 0.764 39.875 39.000 0.186 0.000 1.378 349 F HN 0.039 nan 8.300 nan 0.000 0.495 350 T N 2.979 117.668 114.554 0.224 0.000 2.770 350 T HA 0.530 4.891 4.350 0.018 0.000 0.283 350 T C -1.199 173.539 174.700 0.063 0.000 0.988 350 T CA -0.306 61.826 62.100 0.053 0.000 0.957 350 T CB 1.293 70.164 68.868 0.005 0.000 0.930 350 T HN 0.682 nan 8.240 nan 0.000 0.443 351 L N 5.163 126.351 121.223 -0.058 0.000 2.264 351 L HA 0.592 4.944 4.340 0.018 0.000 0.289 351 L C -0.446 176.336 176.870 -0.147 0.000 1.044 351 L CA -0.072 54.674 54.840 -0.156 0.000 0.807 351 L CB 0.379 42.177 42.059 -0.435 0.000 1.192 351 L HN 0.580 nan 8.230 nan 0.000 0.425 352 M N 2.710 122.157 119.600 -0.254 0.000 2.821 352 M HA 0.358 4.849 4.480 0.018 0.000 0.294 352 M C -0.871 175.384 176.300 -0.074 0.000 1.195 352 M CA -0.765 54.477 55.300 -0.096 0.000 0.784 352 M CB 1.579 34.135 32.600 -0.073 0.000 1.755 352 M HN 0.614 nan 8.290 nan 0.000 0.477 353 H N 0.005 119.161 119.070 0.143 0.000 2.472 353 H HA 0.397 4.964 4.556 0.019 0.000 0.338 353 H C -2.374 173.090 175.328 0.227 0.000 1.133 353 H CA -1.129 55.059 56.048 0.232 0.000 1.216 353 H CB 1.742 31.675 29.762 0.285 0.000 1.497 353 H HN 0.176 nan 8.280 nan 0.000 0.500 354 P HA 0.004 nan 4.420 nan 0.000 0.309 354 P C -0.525 176.834 177.300 0.097 0.000 1.423 354 P CA 0.097 63.068 63.100 -0.215 0.000 0.814 354 P CB 0.237 31.804 31.700 -0.222 0.000 1.900 386 I N -0.214 120.298 120.570 -0.096 0.000 4.901 386 I HA -0.344 3.837 4.170 0.018 0.000 0.038 386 I C 1.299 177.316 176.117 -0.165 0.000 0.635 386 I CA 1.899 63.129 61.300 -0.116 0.000 0.242 386 I CB -1.966 35.932 38.000 -0.170 0.000 0.338 386 I HN 1.302 nan 8.210 nan 0.000 0.150 387 V N 1.644 121.371 119.914 -0.312 0.000 4.139 387 V HA -0.225 3.906 4.120 0.018 0.000 0.423 387 V C 0.127 176.132 176.094 -0.148 0.000 0.673 387 V CA 0.363 62.498 62.300 -0.275 0.000 1.778 387 V CB -1.884 29.848 31.823 -0.152 0.000 2.178 387 V HN 0.462 nan 8.190 nan 0.000 0.486 388 F N 2.035 121.988 119.950 0.004 0.000 2.586 388 F HA 0.553 5.093 4.527 0.020 0.000 0.344 388 F C 0.796 176.567 175.800 -0.049 0.000 1.188 388 F CA 0.395 58.399 58.000 0.007 0.000 1.359 388 F CB 0.326 39.385 39.000 0.099 0.000 1.129 388 F HN 0.736 nan 8.300 nan 0.000 0.609 389 E N 0.366 120.648 120.200 0.137 0.000 2.392 389 E HA 0.187 4.548 4.350 0.018 0.000 0.279 389 E C -1.389 175.300 176.600 0.148 0.000 0.964 389 E CA -0.862 55.574 56.400 0.060 0.000 0.777 389 E CB 1.673 31.312 29.700 -0.100 0.000 1.249 389 E HN 0.504 nan 8.360 nan 0.000 0.449 390 D N 1.555 122.050 120.400 0.159 0.000 2.319 390 D HA -0.039 4.612 4.640 0.018 0.000 0.235 390 D C 0.359 176.862 176.300 0.338 0.000 1.304 390 D CA 0.446 54.560 54.000 0.191 0.000 0.894 390 D CB 0.393 41.273 40.800 0.134 0.000 1.183 390 D HN 0.384 nan 8.370 nan 0.000 0.472 391 F N 0.431 120.463 119.950 0.136 0.000 2.553 391 F HA 0.270 4.809 4.527 0.021 0.000 0.282 391 F C 0.912 176.711 175.800 -0.002 0.000 1.089 391 F CA 0.217 58.278 58.000 0.101 0.000 1.411 391 F CB -0.089 38.940 39.000 0.049 0.000 1.125 391 F HN 0.339 nan 8.300 nan 0.000 0.610 392 A N 2.363 125.231 122.820 0.079 0.000 2.616 392 A HA -0.014 4.317 4.320 0.018 0.000 0.234 392 A C 0.324 177.782 177.584 -0.211 0.000 1.024 392 A CA 0.085 52.104 52.037 -0.030 0.000 0.758 392 A CB -0.307 18.722 19.000 0.049 0.000 0.939 392 A HN 0.502 nan 8.150 nan 0.000 0.510 393 R N 1.703 121.989 120.500 -0.357 0.000 2.389 393 R HA 0.154 4.505 4.340 0.018 0.000 0.295 393 R C 0.631 176.799 176.300 -0.221 0.000 1.075 393 R CA -0.237 55.577 56.100 -0.477 0.000 1.005 393 R CB 0.576 30.266 30.300 -1.017 0.000 0.987 393 R HN 0.909 nan 8.270 nan 0.000 0.452 394 Q N 3.036 122.754 119.800 -0.137 0.000 2.333 394 Q HA -0.064 4.287 4.340 0.018 0.000 0.299 394 Q C -0.237 175.777 176.000 0.023 0.000 1.067 394 Q CA 0.476 56.258 55.803 -0.034 0.000 0.943 394 Q CB 0.658 29.381 28.738 -0.025 0.000 1.233 394 Q HN 0.378 nan 8.270 nan 0.000 0.401 395 R N 2.055 122.583 120.500 0.046 0.000 2.541 395 R HA 0.255 4.606 4.340 0.018 0.000 0.254 395 R C 0.410 176.732 176.300 0.036 0.000 1.130 395 R CA -0.676 55.464 56.100 0.066 0.000 1.152 395 R CB 0.153 30.487 30.300 0.056 0.000 1.222 395 R HN 0.560 nan 8.270 nan 0.000 0.579 396 L N 0.660 121.899 121.223 0.026 0.000 2.350 396 L HA 0.207 4.558 4.340 0.018 0.000 0.209 396 L C 0.293 177.164 176.870 0.001 0.000 1.215 396 L CA 1.249 56.094 54.840 0.008 0.000 2.667 396 L CB -0.160 41.898 42.059 -0.001 0.000 2.466 396 L HN 0.539 nan 8.230 nan 0.000 1.095 397 K N 0.000 120.398 120.400 -0.004 0.000 2.780 397 K HA 0.000 4.331 4.320 0.018 0.000 0.191 397 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 397 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 397 K HN 0.000 nan 8.250 nan 0.000 0.543