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 1uye_1_A DATA FIRST_RESID 16 DATA SEQUENCE EVETFAFQAE IAQLMSLIIN TFYSNKEIFL RELISNSSDA LDKIRYESLT DATA SEQUENCE DPSKLDSGKE LHINLIPNKQ DRTLTIVDTG IGMTKADLIN NLGTIAKSGT DATA SEQUENCE KAFMEALQAG ADISMIGQFG VGFYSAYLVA EKVTVITKHN DDEQYAWESS DATA SEQUENCE AGGSFTVRTD TGEPMGRGTK VILHLKEDQT EYLEERRIKE IVKKHSQFIG DATA SEQUENCE YPITLFVEK 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 16 E HA 0.000 nan 4.350 nan 0.000 0.291 16 E C 0.000 176.608 176.600 0.014 0.000 1.382 16 E CA 0.000 56.404 56.400 0.006 0.000 0.976 16 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 17 V N 3.465 123.375 119.914 -0.007 0.000 2.432 17 V HA 0.247 4.391 4.120 0.039 0.000 0.271 17 V C 0.152 176.201 176.094 -0.076 0.000 1.046 17 V CA -0.107 62.186 62.300 -0.012 0.000 0.945 17 V CB 0.958 32.769 31.823 -0.019 0.000 0.992 17 V HN 0.587 nan 8.190 nan 0.000 0.471 18 E N 2.690 122.838 120.200 -0.085 0.000 2.191 18 E HA 0.504 4.877 4.350 0.039 0.000 0.278 18 E C -0.653 175.654 176.600 -0.488 0.000 0.972 18 E CA -0.497 55.722 56.400 -0.301 0.000 0.804 18 E CB 1.780 31.306 29.700 -0.291 0.000 1.110 18 E HN 0.633 nan 8.360 nan 0.000 0.394 19 T N 2.933 117.064 114.554 -0.706 0.000 2.807 19 T HA 0.511 4.885 4.350 0.039 0.000 0.279 19 T C -0.877 173.249 174.700 -0.956 0.000 0.993 19 T CA -0.522 61.193 62.100 -0.641 0.000 0.970 19 T CB 0.329 68.973 68.868 -0.373 0.000 0.950 19 T HN 0.215 nan 8.240 nan 0.000 0.441 20 F N 0.960 120.462 119.950 -0.747 0.000 2.593 20 F HA 0.730 5.281 4.527 0.040 0.000 0.320 20 F C 0.329 175.672 175.800 -0.761 0.000 1.060 20 F CA -1.304 56.192 58.000 -0.839 0.000 0.940 20 F CB 1.466 39.623 39.000 -1.406 0.000 1.268 20 F HN 0.599 nan 8.300 nan 0.000 0.475 21 A N 1.561 124.258 122.820 -0.205 0.000 2.301 21 A HA 0.662 5.006 4.320 0.039 0.000 0.312 21 A C -0.984 176.660 177.584 0.100 0.000 1.182 21 A CA -0.451 51.548 52.037 -0.063 0.000 0.826 21 A CB 0.027 19.035 19.000 0.014 0.000 1.134 21 A HN 0.527 nan 8.150 nan 0.000 0.501 22 F N 1.167 121.302 119.950 0.308 0.000 2.563 22 F HA 0.089 4.641 4.527 0.041 0.000 0.363 22 F C 1.485 177.386 175.800 0.169 0.000 1.123 22 F CA 0.876 59.068 58.000 0.320 0.000 1.307 22 F CB 0.499 39.628 39.000 0.214 0.000 1.115 22 F HN 0.620 nan 8.300 nan 0.000 0.592 23 Q N 1.486 121.495 119.800 0.349 0.000 2.369 23 Q HA 0.057 4.421 4.340 0.039 0.000 0.295 23 Q C 1.190 177.279 176.000 0.149 0.000 1.075 23 Q CA 0.273 56.194 55.803 0.197 0.000 0.941 23 Q CB 0.541 29.373 28.738 0.155 0.000 1.260 23 Q HN 0.864 nan 8.270 nan 0.000 0.417 24 A N 2.918 125.792 122.820 0.089 0.000 1.940 24 A HA -0.249 4.095 4.320 0.039 0.000 0.219 24 A C 1.649 179.239 177.584 0.010 0.000 1.176 24 A CA 1.891 53.958 52.037 0.051 0.000 0.631 24 A CB -0.243 18.776 19.000 0.033 0.000 0.814 24 A HN 0.817 nan 8.150 nan 0.000 0.446 25 E N 0.023 120.226 120.200 0.004 0.000 2.106 25 E HA -0.103 4.271 4.350 0.039 0.000 0.192 25 E C 1.878 178.424 176.600 -0.090 0.000 0.984 25 E CA 1.057 57.438 56.400 -0.031 0.000 0.806 25 E CB -0.204 29.490 29.700 -0.011 0.000 0.750 25 E HN 0.603 nan 8.360 nan 0.000 0.458 26 I N 0.880 121.390 120.570 -0.099 0.000 2.202 26 I HA -0.201 3.993 4.170 0.039 0.000 0.242 26 I C 2.342 178.215 176.117 -0.407 0.000 1.091 26 I CA 1.290 62.416 61.300 -0.291 0.000 1.368 26 I CB -1.439 36.444 38.000 -0.194 0.000 1.058 26 I HN 0.067 nan 8.210 nan 0.000 0.410 27 A N 0.462 123.142 122.820 -0.233 0.000 1.917 27 A HA -0.307 4.037 4.320 0.039 0.000 0.219 27 A C 2.386 179.853 177.584 -0.193 0.000 1.182 27 A CA 2.267 54.179 52.037 -0.208 0.000 0.633 27 A CB -0.898 18.098 19.000 -0.006 0.000 0.819 27 A HN 0.579 nan 8.150 nan 0.000 0.448 28 Q N -1.095 118.621 119.800 -0.140 0.000 2.079 28 Q HA -0.139 4.225 4.340 0.039 0.000 0.200 28 Q C 2.019 177.934 176.000 -0.142 0.000 0.974 28 Q CA 1.501 57.234 55.803 -0.115 0.000 0.840 28 Q CB -0.218 28.472 28.738 -0.081 0.000 0.898 28 Q HN 0.578 nan 8.270 nan 0.000 0.430 29 L N 0.387 121.502 121.223 -0.180 0.000 2.046 29 L HA -0.174 4.190 4.340 0.039 0.000 0.208 29 L C 2.132 178.885 176.870 -0.195 0.000 1.077 29 L CA 1.793 56.534 54.840 -0.165 0.000 0.747 29 L CB -0.300 41.647 42.059 -0.186 0.000 0.896 29 L HN 0.308 nan 8.230 nan 0.000 0.432 30 M N -1.368 118.031 119.600 -0.334 0.000 2.117 30 M HA -0.184 4.320 4.480 0.039 0.000 0.262 30 M C 2.221 178.398 176.300 -0.205 0.000 1.065 30 M CA 1.859 56.953 55.300 -0.343 0.000 1.114 30 M CB -0.445 31.804 32.600 -0.585 0.000 1.361 30 M HN 0.244 nan 8.290 nan 0.000 0.408 31 S N 0.959 116.558 115.700 -0.168 0.000 2.368 31 S HA -0.105 4.389 4.470 0.039 0.000 0.224 31 S C 1.798 176.360 174.600 -0.062 0.000 1.029 31 S CA 1.023 59.165 58.200 -0.096 0.000 0.988 31 S CB -0.420 62.734 63.200 -0.077 0.000 0.838 31 S HN 0.326 nan 8.310 nan 0.000 0.462 32 L N 1.723 122.903 121.223 -0.071 0.000 2.042 32 L HA -0.040 4.323 4.340 0.039 0.000 0.210 32 L C 1.935 178.791 176.870 -0.024 0.000 1.076 32 L CA 1.589 56.396 54.840 -0.054 0.000 0.749 32 L CB -0.420 41.589 42.059 -0.084 0.000 0.893 32 L HN 0.274 nan 8.230 nan 0.000 0.432 33 I N -1.142 119.422 120.570 -0.011 0.000 2.252 33 I HA -0.291 3.903 4.170 0.039 0.000 0.245 33 I C 2.273 178.417 176.117 0.046 0.000 1.102 33 I CA 1.257 62.577 61.300 0.033 0.000 1.385 33 I CB -0.139 37.904 38.000 0.070 0.000 1.064 33 I HN 0.218 nan 8.210 nan 0.000 0.414 34 I N 0.761 121.349 120.570 0.031 0.000 2.252 34 I HA -0.278 3.915 4.170 0.039 0.000 0.245 34 I C 1.964 178.109 176.117 0.047 0.000 1.102 34 I CA 1.301 62.629 61.300 0.046 0.000 1.385 34 I CB -0.341 37.673 38.000 0.024 0.000 1.064 34 I HN 0.308 nan 8.210 nan 0.000 0.414 35 N N -0.333 118.386 118.700 0.033 0.000 2.402 35 N HA 0.012 4.776 4.740 0.039 0.000 0.174 35 N C 0.595 176.151 175.510 0.076 0.000 1.027 35 N CA 0.469 53.547 53.050 0.047 0.000 0.891 35 N CB -0.176 38.325 38.487 0.024 0.000 1.016 35 N HN 0.180 nan 8.380 nan 0.000 0.439 36 T N 1.751 116.344 114.554 0.066 0.000 2.916 36 T HA 0.021 4.395 4.350 0.039 0.000 0.303 36 T C -0.113 174.691 174.700 0.174 0.000 1.025 36 T CA -0.220 61.940 62.100 0.100 0.000 1.142 36 T CB 0.225 69.119 68.868 0.044 0.000 0.947 36 T HN 0.007 nan 8.240 nan 0.000 0.544 37 F N 4.934 124.935 119.950 0.085 0.000 2.471 37 F HA 0.397 4.948 4.527 0.040 0.000 0.365 37 F C -0.545 175.373 175.800 0.197 0.000 1.095 37 F CA -0.595 57.470 58.000 0.109 0.000 1.174 37 F CB 0.035 39.076 39.000 0.069 0.000 1.105 37 F HN 0.549 nan 8.300 nan 0.000 0.535 38 Y N 4.729 124.685 120.300 -0.573 0.000 2.274 38 Y HA 0.200 4.769 4.550 0.031 0.000 0.323 38 Y C 0.083 175.731 175.900 -0.420 0.000 1.171 38 Y CA -0.689 57.194 58.100 -0.363 0.000 1.163 38 Y CB 1.097 39.487 38.460 -0.117 0.000 1.183 38 Y HN 0.514 nan 8.280 nan 0.000 0.424 39 S N 2.843 118.066 115.700 -0.796 0.000 2.436 39 S HA -0.106 4.387 4.470 0.039 0.000 0.228 39 S C 1.047 175.384 174.600 -0.439 0.000 1.014 39 S CA 0.756 58.627 58.200 -0.548 0.000 0.950 39 S CB -0.152 62.828 63.200 -0.366 0.000 0.784 39 S HN 0.754 nan 8.310 nan 0.000 0.504 40 N N 1.571 119.804 118.700 -0.779 0.000 3.111 40 N HA 0.056 4.819 4.740 0.039 0.000 0.302 40 N C 0.690 176.138 175.510 -0.104 0.000 1.317 40 N CA -0.081 52.711 53.050 -0.429 0.000 1.151 40 N CB 0.008 38.230 38.487 -0.442 0.000 1.456 40 N HN 0.315 nan 8.380 nan 0.000 0.547 41 K N 0.387 120.791 120.400 0.006 0.000 2.280 41 K HA -0.186 4.157 4.320 0.039 0.000 0.202 41 K C 1.668 178.384 176.600 0.194 0.000 1.047 41 K CA 1.183 57.559 56.287 0.149 0.000 0.942 41 K CB 0.094 32.665 32.500 0.119 0.000 0.739 41 K HN 0.581 nan 8.250 nan 0.000 0.457 42 E N 1.487 121.788 120.200 0.170 0.000 2.333 42 E HA -0.196 4.177 4.350 0.039 0.000 0.198 42 E C 1.671 178.153 176.600 -0.196 0.000 1.007 42 E CA 1.110 57.567 56.400 0.095 0.000 0.845 42 E CB -0.612 29.233 29.700 0.241 0.000 0.766 42 E HN 0.458 nan 8.360 nan 0.000 0.507 43 I N -0.069 120.406 120.570 -0.158 0.000 3.083 43 I HA -0.079 4.115 4.170 0.039 0.000 0.273 43 I C 2.109 178.069 176.117 -0.263 0.000 1.297 43 I CA 0.461 61.568 61.300 -0.322 0.000 1.452 43 I CB -1.043 36.830 38.000 -0.211 0.000 1.078 43 I HN 0.163 nan 8.210 nan 0.000 0.484 44 F N 0.619 120.454 119.950 -0.192 0.000 2.161 44 F HA -0.141 4.411 4.527 0.042 0.000 0.300 44 F C 1.900 177.588 175.800 -0.187 0.000 1.089 44 F CA 1.418 59.298 58.000 -0.200 0.000 1.282 44 F CB -0.996 37.852 39.000 -0.253 0.000 1.010 44 F HN 0.198 nan 8.300 nan 0.000 0.485 45 L N 1.808 122.210 121.223 -1.367 0.000 2.095 45 L HA -0.006 4.358 4.340 0.039 0.000 0.204 45 L C 2.795 179.411 176.870 -0.424 0.000 1.080 45 L CA 1.907 56.139 54.840 -1.013 0.000 0.759 45 L CB -0.755 40.618 42.059 -1.144 0.000 0.914 45 L HN 0.293 nan 8.230 nan 0.000 0.439 46 R N -1.099 119.190 120.500 -0.352 0.000 2.148 46 R HA -0.074 4.289 4.340 0.039 0.000 0.227 46 R C 1.705 177.921 176.300 -0.141 0.000 1.103 46 R CA 1.271 57.260 56.100 -0.185 0.000 0.983 46 R CB -0.793 29.424 30.300 -0.139 0.000 0.874 46 R HN 0.274 nan 8.270 nan 0.000 0.451 47 E N 1.352 121.458 120.200 -0.157 0.000 2.072 47 E HA -0.097 4.277 4.350 0.039 0.000 0.191 47 E C 2.121 178.681 176.600 -0.067 0.000 0.985 47 E CA 1.124 57.468 56.400 -0.095 0.000 0.801 47 E CB -0.166 29.485 29.700 -0.082 0.000 0.750 47 E HN 0.442 nan 8.360 nan 0.000 0.452 48 L N 0.297 121.476 121.223 -0.074 0.000 2.072 48 L HA -0.057 4.307 4.340 0.039 0.000 0.205 48 L C 2.577 179.421 176.870 -0.043 0.000 1.079 48 L CA 0.672 55.492 54.840 -0.033 0.000 0.752 48 L CB -0.382 41.675 42.059 -0.003 0.000 0.906 48 L HN 0.061 nan 8.230 nan 0.000 0.436 49 I N -0.511 120.022 120.570 -0.062 0.000 2.264 49 I HA -0.324 3.870 4.170 0.039 0.000 0.248 49 I C 2.875 178.981 176.117 -0.019 0.000 1.111 49 I CA 1.498 62.775 61.300 -0.039 0.000 1.382 49 I CB -0.239 37.737 38.000 -0.040 0.000 1.060 49 I HN 0.257 nan 8.210 nan 0.000 0.418 50 S N 1.088 116.773 115.700 -0.025 0.000 2.368 50 S HA -0.176 4.318 4.470 0.039 0.000 0.224 50 S C 1.875 176.460 174.600 -0.025 0.000 1.029 50 S CA 1.599 59.791 58.200 -0.012 0.000 0.988 50 S CB -0.270 62.916 63.200 -0.023 0.000 0.838 50 S HN 0.393 nan 8.310 nan 0.000 0.462 51 N N 1.386 120.062 118.700 -0.040 0.000 2.166 51 N HA -0.002 4.762 4.740 0.039 0.000 0.186 51 N C 1.954 177.421 175.510 -0.072 0.000 1.019 51 N CA 1.410 54.425 53.050 -0.057 0.000 0.856 51 N CB -0.841 37.612 38.487 -0.057 0.000 0.993 51 N HN 0.371 nan 8.380 nan 0.000 0.426 52 S N -0.083 115.576 115.700 -0.069 0.000 2.368 52 S HA -0.104 4.390 4.470 0.039 0.000 0.224 52 S C 2.082 176.605 174.600 -0.129 0.000 1.029 52 S CA 1.152 59.291 58.200 -0.100 0.000 0.988 52 S CB -0.371 62.779 63.200 -0.085 0.000 0.838 52 S HN 0.419 nan 8.310 nan 0.000 0.462 53 S N 1.415 117.082 115.700 -0.055 0.000 2.356 53 S HA -0.176 4.317 4.470 0.039 0.000 0.223 53 S C 1.489 176.095 174.600 0.010 0.000 1.032 53 S CA 1.585 59.796 58.200 0.018 0.000 1.005 53 S CB -0.621 62.670 63.200 0.152 0.000 0.867 53 S HN 0.402 nan 8.310 nan 0.000 0.449 54 D N 1.605 122.000 120.400 -0.008 0.000 2.104 54 D HA -0.062 4.602 4.640 0.039 0.000 0.194 54 D C 2.256 178.524 176.300 -0.053 0.000 0.994 54 D CA 1.463 55.451 54.000 -0.019 0.000 0.830 54 D CB -0.813 39.965 40.800 -0.037 0.000 0.959 54 D HN 0.520 nan 8.370 nan 0.000 0.452 55 A N 0.366 123.130 122.820 -0.093 0.000 1.972 55 A HA -0.124 4.220 4.320 0.039 0.000 0.219 55 A C 2.386 179.878 177.584 -0.153 0.000 1.169 55 A CA 0.954 52.923 52.037 -0.113 0.000 0.635 55 A CB -0.667 18.256 19.000 -0.128 0.000 0.810 55 A HN 0.210 nan 8.150 nan 0.000 0.446 56 L N -0.851 120.221 121.223 -0.252 0.000 2.095 56 L HA -0.122 4.241 4.340 0.039 0.000 0.204 56 L C 2.066 178.840 176.870 -0.160 0.000 1.080 56 L CA 1.103 55.701 54.840 -0.404 0.000 0.759 56 L CB -0.553 40.869 42.059 -1.062 0.000 0.914 56 L HN 0.234 nan 8.230 nan 0.000 0.439 57 D N 0.298 120.704 120.400 0.010 0.000 2.149 57 D HA -0.255 4.409 4.640 0.039 0.000 0.194 57 D C 2.076 178.434 176.300 0.097 0.000 1.001 57 D CA 1.402 55.489 54.000 0.146 0.000 0.849 57 D CB -0.010 40.859 40.800 0.115 0.000 0.939 57 D HN 0.197 nan 8.370 nan 0.000 0.449 58 K N -0.103 120.317 120.400 0.034 0.000 2.025 58 K HA -0.108 4.236 4.320 0.039 0.000 0.207 58 K C 2.075 178.723 176.600 0.080 0.000 1.049 58 K CA 0.637 56.956 56.287 0.054 0.000 0.933 58 K CB -0.234 32.270 32.500 0.006 0.000 0.714 58 K HN -0.019 nan 8.250 nan 0.000 0.438 59 I N 1.424 121.996 120.570 0.004 0.000 2.315 59 I HA -0.179 4.015 4.170 0.039 0.000 0.248 59 I C 2.302 178.430 176.117 0.019 0.000 1.117 59 I CA 1.228 62.516 61.300 -0.020 0.000 1.404 59 I CB -0.311 37.636 38.000 -0.088 0.000 1.071 59 I HN 0.165 nan 8.210 nan 0.000 0.419 60 R N -0.786 119.747 120.500 0.055 0.000 2.082 60 R HA -0.280 4.084 4.340 0.039 0.000 0.234 60 R C 2.539 178.898 176.300 0.099 0.000 1.136 60 R CA 2.228 58.380 56.100 0.086 0.000 0.935 60 R CB -0.848 29.544 30.300 0.152 0.000 0.842 60 R HN 0.444 nan 8.270 nan 0.000 0.430 61 Y N 1.534 121.845 120.300 0.018 0.000 2.114 61 Y HA -0.258 4.317 4.550 0.041 0.000 0.282 61 Y C 2.003 177.905 175.900 0.002 0.000 1.165 61 Y CA 2.264 60.371 58.100 0.012 0.000 1.148 61 Y CB -0.249 38.218 38.460 0.011 0.000 0.972 61 Y HN 0.234 nan 8.280 nan 0.000 0.504 62 E N -0.549 119.660 120.200 0.015 0.000 2.160 62 E HA -0.195 4.179 4.350 0.039 0.000 0.195 62 E C 2.144 178.663 176.600 -0.134 0.000 0.991 62 E CA 1.384 57.731 56.400 -0.088 0.000 0.810 62 E CB -0.205 29.511 29.700 0.025 0.000 0.742 62 E HN 0.611 nan 8.360 nan 0.000 0.466 63 S N -0.198 115.447 115.700 -0.091 0.000 2.562 63 S HA 0.041 4.534 4.470 0.039 0.000 0.221 63 S C 1.808 176.353 174.600 -0.091 0.000 0.975 63 S CA 0.045 58.200 58.200 -0.074 0.000 0.918 63 S CB -0.106 63.069 63.200 -0.041 0.000 0.772 63 S HN 0.176 nan 8.310 nan 0.000 0.531 64 L N 1.782 122.919 121.223 -0.143 0.000 2.217 64 L HA 0.004 4.368 4.340 0.039 0.000 0.211 64 L C 2.681 179.467 176.870 -0.139 0.000 1.107 64 L CA 1.479 56.237 54.840 -0.136 0.000 0.783 64 L CB -0.822 41.134 42.059 -0.171 0.000 0.919 64 L HN 0.566 nan 8.230 nan 0.000 0.442 65 T N -5.396 109.050 114.554 -0.180 0.000 3.040 65 T HA 0.045 4.418 4.350 0.039 0.000 0.250 65 T C 0.345 174.993 174.700 -0.086 0.000 1.058 65 T CA -0.103 61.919 62.100 -0.131 0.000 0.988 65 T CB 0.228 69.004 68.868 -0.154 0.000 0.993 65 T HN 0.035 nan 8.240 nan 0.000 0.519 66 D N 1.079 121.431 120.400 -0.081 0.000 2.527 66 D HA 0.322 4.985 4.640 0.039 0.000 0.242 66 D C -2.488 173.785 176.300 -0.045 0.000 1.285 66 D CA -2.058 51.911 54.000 -0.051 0.000 0.886 66 D CB 1.559 42.334 40.800 -0.041 0.000 1.402 66 D HN -0.135 nan 8.370 nan 0.000 0.528 67 P HA -0.157 nan 4.420 nan 0.000 0.220 67 P C 1.403 178.687 177.300 -0.025 0.000 1.144 67 P CA 1.126 64.207 63.100 -0.031 0.000 0.800 67 P CB 0.208 31.893 31.700 -0.024 0.000 0.772 68 S N -0.768 114.918 115.700 -0.023 0.000 2.474 68 S HA -0.088 4.406 4.470 0.039 0.000 0.235 68 S C 1.678 176.265 174.600 -0.023 0.000 0.997 68 S CA 0.686 58.875 58.200 -0.018 0.000 0.949 68 S CB -0.840 62.352 63.200 -0.013 0.000 0.766 68 S HN 0.165 nan 8.310 nan 0.000 0.517 69 K N 0.675 121.057 120.400 -0.030 0.000 2.442 69 K HA 0.098 4.442 4.320 0.039 0.000 0.198 69 K C 1.074 177.646 176.600 -0.046 0.000 1.044 69 K CA 0.857 57.119 56.287 -0.041 0.000 0.948 69 K CB -0.344 32.128 32.500 -0.048 0.000 0.762 69 K HN 0.473 nan 8.250 nan 0.000 0.472 70 L N 0.397 121.600 121.223 -0.034 0.000 2.667 70 L HA 0.028 4.392 4.340 0.039 0.000 0.232 70 L C 0.771 177.628 176.870 -0.021 0.000 1.138 70 L CA -0.181 54.642 54.840 -0.030 0.000 0.921 70 L CB 0.142 42.190 42.059 -0.019 0.000 1.180 70 L HN -0.022 nan 8.230 nan 0.000 0.487 71 D N 0.240 120.628 120.400 -0.020 0.000 2.221 71 D HA -0.145 4.519 4.640 0.039 0.000 0.204 71 D C 2.108 178.400 176.300 -0.014 0.000 0.982 71 D CA 1.526 55.518 54.000 -0.014 0.000 0.857 71 D CB 0.120 40.913 40.800 -0.012 0.000 0.934 71 D HN 0.338 nan 8.370 nan 0.000 0.475 72 S N -0.852 114.834 115.700 -0.024 0.000 2.603 72 S HA 0.373 4.866 4.470 0.039 0.000 0.220 72 S C 1.028 175.613 174.600 -0.025 0.000 0.967 72 S CA 0.118 58.303 58.200 -0.026 0.000 0.920 72 S CB 0.688 63.864 63.200 -0.039 0.000 0.773 72 S HN 0.265 nan 8.310 nan 0.000 0.529 73 G N 0.799 109.586 108.800 -0.020 0.000 2.196 73 G HA2 0.143 4.127 3.960 0.039 0.000 0.215 73 G HA3 0.143 4.127 3.960 0.039 0.000 0.215 73 G C -0.088 174.805 174.900 -0.011 0.000 1.640 73 G CA -0.785 44.308 45.100 -0.011 0.000 0.946 73 G HN -0.046 nan 8.290 nan 0.000 0.710 74 K N 0.256 120.662 120.400 0.010 0.000 2.167 74 K HA 0.024 4.368 4.320 0.039 0.000 0.203 74 K C 0.714 177.335 176.600 0.035 0.000 1.052 74 K CA 0.728 57.026 56.287 0.017 0.000 0.956 74 K CB 0.242 32.757 32.500 0.025 0.000 0.735 74 K HN 0.620 nan 8.250 nan 0.000 0.451 75 E N 1.214 121.449 120.200 0.059 0.000 2.290 75 E HA 0.144 4.518 4.350 0.039 0.000 0.277 75 E C -0.609 176.024 176.600 0.055 0.000 1.035 75 E CA 0.119 56.595 56.400 0.126 0.000 0.873 75 E CB 0.636 30.484 29.700 0.246 0.000 1.029 75 E HN 0.041 nan 8.360 nan 0.000 0.419 76 L N 6.108 127.388 121.223 0.094 0.000 2.295 76 L HA 0.465 4.829 4.340 0.039 0.000 0.281 76 L C -0.139 176.786 176.870 0.091 0.000 1.018 76 L CA -0.622 54.207 54.840 -0.019 0.000 0.841 76 L CB 0.052 42.141 42.059 0.051 0.000 1.218 76 L HN 0.678 nan 8.230 nan 0.000 0.424 77 H N 2.853 121.910 119.070 -0.023 0.000 2.948 77 H HA 0.605 5.185 4.556 0.039 0.000 0.315 77 H C -1.611 173.709 175.328 -0.013 0.000 1.360 77 H CA -0.994 55.077 56.048 0.038 0.000 1.125 77 H CB 2.108 31.914 29.762 0.073 0.000 1.844 77 H HN 0.338 nan 8.280 nan 0.000 0.529 78 I N 1.420 122.124 120.570 0.223 0.000 2.498 78 I HA 0.275 4.468 4.170 0.039 0.000 0.290 78 I C -0.812 175.423 176.117 0.196 0.000 1.032 78 I CA -0.507 60.869 61.300 0.126 0.000 1.073 78 I CB 2.023 40.062 38.000 0.065 0.000 1.251 78 I HN 0.462 nan 8.210 nan 0.000 0.426 79 N N 6.531 125.308 118.700 0.128 0.000 2.321 79 N HA 0.633 5.397 4.740 0.039 0.000 0.299 79 N C -1.360 174.094 175.510 -0.092 0.000 1.048 79 N CA -0.736 52.337 53.050 0.039 0.000 0.836 79 N CB 2.167 40.596 38.487 -0.097 0.000 1.269 79 N HN 0.344 nan 8.380 nan 0.000 0.486 80 L N 3.351 124.536 121.223 -0.064 0.000 2.287 80 L HA 0.558 4.921 4.340 0.039 0.000 0.287 80 L C -0.707 176.078 176.870 -0.141 0.000 1.022 80 L CA -0.525 54.273 54.840 -0.070 0.000 0.814 80 L CB 0.966 43.035 42.059 0.017 0.000 1.217 80 L HN 0.444 nan 8.230 nan 0.000 0.420 81 I N 5.483 125.935 120.570 -0.195 0.000 2.466 81 I HA 0.337 4.530 4.170 0.039 0.000 0.279 81 I C -2.375 173.705 176.117 -0.063 0.000 1.033 81 I CA -1.729 59.441 61.300 -0.217 0.000 1.123 81 I CB 2.038 39.779 38.000 -0.431 0.000 1.237 81 I HN 0.332 nan 8.210 nan 0.000 0.460 82 P HA 0.218 nan 4.420 nan 0.000 0.288 82 P C -1.163 176.158 177.300 0.035 0.000 1.267 82 P CA -0.512 62.608 63.100 0.034 0.000 0.815 82 P CB 1.498 33.237 31.700 0.065 0.000 0.989 83 N N 2.655 121.368 118.700 0.021 0.000 2.540 83 N HA 0.131 4.895 4.740 0.039 0.000 0.275 83 N C 0.484 176.009 175.510 0.026 0.000 1.053 83 N CA -0.342 52.724 53.050 0.026 0.000 0.876 83 N CB 1.212 39.709 38.487 0.015 0.000 1.284 83 N HN 0.147 nan 8.380 nan 0.000 0.518 84 K N 1.569 121.988 120.400 0.031 0.000 2.155 84 K HA -0.100 4.244 4.320 0.039 0.000 0.203 84 K C 1.598 178.215 176.600 0.029 0.000 1.052 84 K CA 0.989 57.294 56.287 0.029 0.000 0.948 84 K CB 0.270 32.786 32.500 0.027 0.000 0.728 84 K HN 0.566 nan 8.250 nan 0.000 0.448 85 Q N 0.958 120.776 119.800 0.030 0.000 2.084 85 Q HA -0.193 4.170 4.340 0.039 0.000 0.202 85 Q C 0.712 176.734 176.000 0.036 0.000 0.978 85 Q CA 1.769 57.590 55.803 0.031 0.000 0.844 85 Q CB 0.209 28.966 28.738 0.030 0.000 0.898 85 Q HN 0.224 nan 8.270 nan 0.000 0.426 86 D N -0.345 120.077 120.400 0.036 0.000 2.354 86 D HA 0.019 4.682 4.640 0.039 0.000 0.209 86 D C -0.024 176.306 176.300 0.050 0.000 1.015 86 D CA 0.143 54.172 54.000 0.047 0.000 0.867 86 D CB 0.050 40.874 40.800 0.039 0.000 0.933 86 D HN 0.176 nan 8.370 nan 0.000 0.520 87 R N 0.912 121.433 120.500 0.035 0.000 3.333 87 R HA -0.155 4.208 4.340 0.039 0.000 0.256 87 R C -0.847 175.455 176.300 0.003 0.000 1.010 87 R CA 0.884 57.002 56.100 0.030 0.000 0.680 87 R CB -2.106 28.221 30.300 0.046 0.000 1.102 87 R HN 0.323 nan 8.270 nan 0.000 0.440 88 T N -1.967 112.568 114.554 -0.031 0.000 2.887 88 T HA 0.642 5.015 4.350 0.039 0.000 0.288 88 T C -0.428 174.236 174.700 -0.060 0.000 1.021 88 T CA -1.132 60.904 62.100 -0.107 0.000 1.000 88 T CB 2.357 71.107 68.868 -0.197 0.000 1.034 88 T HN 0.158 nan 8.240 nan 0.000 0.467 89 L N 1.901 123.085 121.223 -0.066 0.000 2.333 89 L HA 0.706 5.069 4.340 0.039 0.000 0.280 89 L C -0.614 176.226 176.870 -0.049 0.000 1.004 89 L CA -0.033 54.799 54.840 -0.015 0.000 0.820 89 L CB 1.932 44.033 42.059 0.071 0.000 1.247 89 L HN 0.937 nan 8.230 nan 0.000 0.416 90 T N 6.184 120.701 114.554 -0.061 0.000 2.807 90 T HA 0.611 4.984 4.350 0.039 0.000 0.279 90 T C -0.510 174.147 174.700 -0.071 0.000 0.993 90 T CA -0.061 61.993 62.100 -0.077 0.000 0.970 90 T CB 0.955 69.761 68.868 -0.104 0.000 0.950 90 T HN 0.337 nan 8.240 nan 0.000 0.441 91 I N 3.807 124.350 120.570 -0.044 0.000 2.328 91 I HA 0.350 4.544 4.170 0.039 0.000 0.287 91 I C -0.272 175.813 176.117 -0.055 0.000 1.012 91 I CA -0.424 60.852 61.300 -0.042 0.000 1.195 91 I CB 1.248 39.240 38.000 -0.013 0.000 1.350 91 I HN 0.319 nan 8.210 nan 0.000 0.464 92 V N 5.745 125.615 119.914 -0.074 0.000 2.483 92 V HA 0.650 4.794 4.120 0.039 0.000 0.295 92 V C -0.517 175.533 176.094 -0.074 0.000 1.035 92 V CA -0.556 61.700 62.300 -0.074 0.000 0.896 92 V CB 1.777 33.550 31.823 -0.084 0.000 0.986 92 V HN 0.863 nan 8.190 nan 0.000 0.447 93 D N 0.946 121.280 120.400 -0.110 0.000 2.552 93 D HA 0.488 5.152 4.640 0.039 0.000 0.239 93 D C -0.012 176.151 176.300 -0.229 0.000 1.139 93 D CA -0.413 53.480 54.000 -0.178 0.000 0.914 93 D CB 1.971 42.669 40.800 -0.170 0.000 1.461 93 D HN 0.503 nan 8.370 nan 0.000 0.462 94 T N -1.704 112.649 114.554 -0.334 0.000 3.242 94 T HA 0.548 4.922 4.350 0.039 0.000 0.253 94 T C 0.836 175.392 174.700 -0.241 0.000 0.946 94 T CA -0.466 61.462 62.100 -0.287 0.000 0.944 94 T CB -0.277 68.373 68.868 -0.363 0.000 1.122 94 T HN 0.553 nan 8.240 nan 0.000 0.546 95 G N 0.859 109.523 108.800 -0.226 0.000 2.494 95 G HA2 0.470 4.453 3.960 0.039 0.000 0.270 95 G HA3 0.470 4.453 3.960 0.039 0.000 0.270 95 G C 0.788 175.587 174.900 -0.169 0.000 1.423 95 G CA -0.783 44.192 45.100 -0.208 0.000 1.055 95 G HN 0.394 nan 8.290 nan 0.000 0.536 96 I N -0.191 120.289 120.570 -0.151 0.000 2.567 96 I HA 0.168 4.362 4.170 0.039 0.000 0.257 96 I C 1.407 177.409 176.117 -0.193 0.000 1.184 96 I CA 1.747 62.938 61.300 -0.181 0.000 1.451 96 I CB -0.493 37.436 38.000 -0.118 0.000 1.089 96 I HN 1.010 nan 8.210 nan 0.000 0.441 97 G N 0.513 109.259 108.800 -0.090 0.000 2.828 97 G HA2 -0.248 3.736 3.960 0.039 0.000 0.463 97 G HA3 -0.248 3.736 3.960 0.039 0.000 0.463 97 G C -0.496 174.472 174.900 0.114 0.000 1.394 97 G CA -0.183 44.912 45.100 -0.007 0.000 0.862 97 G HN 0.228 nan 8.290 nan 0.000 0.540 98 M N 0.922 120.585 119.600 0.105 0.000 2.464 98 M HA 0.528 5.031 4.480 0.039 0.000 0.308 98 M C 0.821 177.156 176.300 0.058 0.000 1.127 98 M CA -0.372 54.955 55.300 0.046 0.000 0.913 98 M CB 2.560 35.106 32.600 -0.091 0.000 1.689 98 M HN 1.065 nan 8.290 nan 0.000 0.445 99 T N -1.918 112.583 114.554 -0.090 0.000 2.788 99 T HA 0.307 4.681 4.350 0.039 0.000 0.280 99 T C 0.916 175.504 174.700 -0.187 0.000 0.984 99 T CA -0.666 61.371 62.100 -0.105 0.000 0.972 99 T CB 1.238 69.958 68.868 -0.246 0.000 1.039 99 T HN 0.809 nan 8.240 nan 0.000 0.530 100 K N 0.099 120.311 120.400 -0.313 0.000 2.057 100 K HA -0.079 4.265 4.320 0.039 0.000 0.207 100 K C 2.444 178.853 176.600 -0.319 0.000 1.049 100 K CA 1.245 57.169 56.287 -0.606 0.000 0.931 100 K CB -0.853 31.221 32.500 -0.710 0.000 0.714 100 K HN 0.711 nan 8.250 nan 0.000 0.440 101 A N 1.499 124.193 122.820 -0.210 0.000 1.933 101 A HA -0.196 4.148 4.320 0.039 0.000 0.218 101 A C 1.663 179.153 177.584 -0.157 0.000 1.175 101 A CA 1.917 53.861 52.037 -0.155 0.000 0.628 101 A CB -0.555 18.377 19.000 -0.112 0.000 0.814 101 A HN 0.378 nan 8.150 nan 0.000 0.444 102 D N 0.236 120.532 120.400 -0.173 0.000 2.106 102 D HA -0.168 4.495 4.640 0.039 0.000 0.191 102 D C 1.963 178.140 176.300 -0.205 0.000 0.997 102 D CA 1.383 55.278 54.000 -0.175 0.000 0.834 102 D CB -0.408 40.285 40.800 -0.177 0.000 0.956 102 D HN 0.453 nan 8.370 nan 0.000 0.448 103 L N 0.082 121.171 121.223 -0.222 0.000 2.046 103 L HA -0.135 4.228 4.340 0.039 0.000 0.208 103 L C 2.499 179.275 176.870 -0.157 0.000 1.077 103 L CA 0.829 55.543 54.840 -0.209 0.000 0.747 103 L CB -0.196 41.790 42.059 -0.122 0.000 0.896 103 L HN 0.037 nan 8.230 nan 0.000 0.432 104 I N -1.353 119.104 120.570 -0.189 0.000 2.628 104 I HA -0.096 4.097 4.170 0.039 0.000 0.255 104 I C 1.931 177.974 176.117 -0.125 0.000 1.119 104 I CA 0.620 61.771 61.300 -0.247 0.000 1.448 104 I CB 0.043 37.776 38.000 -0.445 0.000 1.133 104 I HN 0.250 nan 8.210 nan 0.000 0.438 105 N N -0.319 118.316 118.700 -0.108 0.000 2.909 105 N HA 0.053 4.817 4.740 0.039 0.000 0.243 105 N C 1.444 176.925 175.510 -0.048 0.000 1.018 105 N CA 0.364 53.383 53.050 -0.052 0.000 1.068 105 N CB -0.352 38.108 38.487 -0.046 0.000 1.651 105 N HN 0.006 nan 8.380 nan 0.000 0.509 106 N N 1.837 120.494 118.700 -0.072 0.000 2.036 106 N HA -0.081 4.682 4.740 0.039 0.000 0.195 106 N C 1.892 177.367 175.510 -0.059 0.000 1.037 106 N CA 0.964 53.976 53.050 -0.063 0.000 0.855 106 N CB -0.554 37.884 38.487 -0.082 0.000 1.033 106 N HN 0.223 nan 8.380 nan 0.000 0.423 107 L N -0.090 121.077 121.223 -0.093 0.000 2.109 107 L HA -0.002 4.361 4.340 0.039 0.000 0.207 107 L C 2.432 179.283 176.870 -0.032 0.000 1.086 107 L CA 1.140 55.920 54.840 -0.100 0.000 0.760 107 L CB -0.790 41.148 42.059 -0.202 0.000 0.910 107 L HN 0.223 nan 8.230 nan 0.000 0.437 108 G N -1.134 107.662 108.800 -0.007 0.000 2.418 108 G HA2 -0.289 3.695 3.960 0.039 0.000 0.217 108 G HA3 -0.289 3.695 3.960 0.039 0.000 0.217 108 G C 1.635 176.578 174.900 0.073 0.000 1.158 108 G CA 1.277 46.423 45.100 0.078 0.000 0.771 108 G HN 0.256 nan 8.290 nan 0.000 0.545 109 T N 0.834 115.413 114.554 0.041 0.000 2.635 109 T HA -0.133 4.240 4.350 0.039 0.000 0.267 109 T C 2.444 177.165 174.700 0.036 0.000 1.040 109 T CA 1.469 63.591 62.100 0.037 0.000 1.156 109 T CB -0.271 68.608 68.868 0.019 0.000 0.863 109 T HN 0.269 nan 8.240 nan 0.000 0.430 110 I N 1.124 121.707 120.570 0.023 0.000 2.163 110 I HA -0.167 4.027 4.170 0.039 0.000 0.243 110 I C 2.889 179.035 176.117 0.050 0.000 1.085 110 I CA 1.330 62.644 61.300 0.024 0.000 1.347 110 I CB -0.528 37.474 38.000 0.003 0.000 1.044 110 I HN 0.265 nan 8.210 nan 0.000 0.408 111 A N 0.381 123.243 122.820 0.070 0.000 2.076 111 A HA -0.254 4.090 4.320 0.039 0.000 0.220 111 A C 2.372 180.017 177.584 0.101 0.000 1.160 111 A CA 1.655 53.763 52.037 0.118 0.000 0.653 111 A CB -0.564 18.560 19.000 0.207 0.000 0.801 111 A HN 0.389 nan 8.150 nan 0.000 0.455 112 K N 0.454 120.900 120.400 0.077 0.000 2.026 112 K HA -0.167 4.176 4.320 0.039 0.000 0.208 112 K C 2.344 178.977 176.600 0.056 0.000 1.048 112 K CA 1.841 58.164 56.287 0.059 0.000 0.929 112 K CB -0.218 32.314 32.500 0.054 0.000 0.713 112 K HN 0.609 nan 8.250 nan 0.000 0.439 113 S N -0.565 115.171 115.700 0.061 0.000 2.402 113 S HA -0.061 4.432 4.470 0.039 0.000 0.229 113 S C 2.136 176.794 174.600 0.097 0.000 1.021 113 S CA 1.095 59.335 58.200 0.067 0.000 0.974 113 S CB -0.486 62.749 63.200 0.059 0.000 0.800 113 S HN 0.445 nan 8.310 nan 0.000 0.484 114 G N 0.948 109.819 108.800 0.118 0.000 2.421 114 G HA2 -0.040 3.944 3.960 0.039 0.000 0.217 114 G HA3 -0.040 3.944 3.960 0.039 0.000 0.217 114 G C 1.439 176.437 174.900 0.164 0.000 1.143 114 G CA 1.161 46.370 45.100 0.182 0.000 0.784 114 G HN 0.550 nan 8.290 nan 0.000 0.541 115 T N 0.539 115.160 114.554 0.111 0.000 2.674 115 T HA -0.103 4.271 4.350 0.039 0.000 0.265 115 T C 2.212 176.936 174.700 0.039 0.000 1.039 115 T CA 1.529 63.679 62.100 0.084 0.000 1.150 115 T CB -0.157 68.726 68.868 0.024 0.000 0.864 115 T HN 0.361 nan 8.240 nan 0.000 0.427 116 K N 1.052 121.466 120.400 0.023 0.000 2.009 116 K HA -0.114 4.229 4.320 0.039 0.000 0.210 116 K C 2.545 179.127 176.600 -0.030 0.000 1.049 116 K CA 1.428 57.710 56.287 -0.007 0.000 0.929 116 K CB -0.403 32.103 32.500 0.011 0.000 0.714 116 K HN 0.271 nan 8.250 nan 0.000 0.440 117 A N 0.909 123.742 122.820 0.021 0.000 1.883 117 A HA -0.197 4.146 4.320 0.039 0.000 0.217 117 A C 2.039 179.465 177.584 -0.264 0.000 1.186 117 A CA 1.608 53.662 52.037 0.029 0.000 0.624 117 A CB -0.938 18.214 19.000 0.254 0.000 0.822 117 A HN 0.542 nan 8.150 nan 0.000 0.444 118 F N 0.224 119.759 119.950 -0.693 0.000 2.069 118 F HA -0.193 4.354 4.527 0.034 0.000 0.298 118 F C 2.328 177.783 175.800 -0.575 0.000 1.113 118 F CA 2.039 59.344 58.000 -1.158 0.000 1.214 118 F CB -0.517 38.050 39.000 -0.721 0.000 0.978 118 F HN 0.177 nan 8.300 nan 0.000 0.474 119 M N -0.017 119.324 119.600 -0.432 0.000 2.108 119 M HA -0.232 4.271 4.480 0.039 0.000 0.261 119 M C 2.128 178.235 176.300 -0.322 0.000 1.066 119 M CA 1.982 57.031 55.300 -0.417 0.000 1.107 119 M CB -0.536 31.927 32.600 -0.229 0.000 1.356 119 M HN 0.208 nan 8.290 nan 0.000 0.406 120 E N 0.243 120.309 120.200 -0.224 0.000 2.038 120 E HA -0.217 4.157 4.350 0.039 0.000 0.195 120 E C 2.064 178.565 176.600 -0.165 0.000 1.000 120 E CA 1.460 57.771 56.400 -0.149 0.000 0.803 120 E CB -0.257 29.399 29.700 -0.073 0.000 0.750 120 E HN 0.539 nan 8.360 nan 0.000 0.448 121 A N 1.257 123.948 122.820 -0.215 0.000 1.940 121 A HA -0.179 4.165 4.320 0.039 0.000 0.219 121 A C 2.218 179.696 177.584 -0.176 0.000 1.176 121 A CA 1.165 53.123 52.037 -0.132 0.000 0.631 121 A CB -0.694 18.256 19.000 -0.084 0.000 0.814 121 A HN 0.146 nan 8.150 nan 0.000 0.446 122 L N -0.469 120.544 121.223 -0.351 0.000 2.131 122 L HA -0.176 4.187 4.340 0.039 0.000 0.210 122 L C 1.061 177.817 176.870 -0.190 0.000 1.092 122 L CA 0.830 55.474 54.840 -0.328 0.000 0.759 122 L CB -0.447 41.295 42.059 -0.528 0.000 0.903 122 L HN 0.524 nan 8.230 nan 0.000 0.435 123 Q N 0.185 119.884 119.800 -0.167 0.000 3.150 123 Q HA 0.398 4.761 4.340 0.039 0.000 0.297 123 Q C 0.370 176.330 176.000 -0.066 0.000 1.382 123 Q CA 0.361 56.104 55.803 -0.101 0.000 1.059 123 Q CB 0.557 29.239 28.738 -0.094 0.000 1.559 123 Q HN 0.356 nan 8.270 nan 0.000 0.548 124 A N 0.147 122.938 122.820 -0.048 0.000 2.367 124 A HA 0.404 4.748 4.320 0.039 0.000 0.205 124 A C 0.874 178.455 177.584 -0.005 0.000 2.285 124 A CA 0.013 52.039 52.037 -0.017 0.000 1.302 124 A CB -0.147 18.850 19.000 -0.005 0.000 0.846 124 A HN 0.677 nan 8.150 nan 0.000 0.470 125 G N -0.350 108.439 108.800 -0.018 0.000 2.171 125 G HA2 0.225 4.209 3.960 0.039 0.000 0.238 125 G HA3 0.225 4.209 3.960 0.039 0.000 0.238 125 G C 0.550 175.461 174.900 0.018 0.000 1.039 125 G CA 0.730 45.830 45.100 0.000 0.000 0.759 125 G HN 2.029 nan 8.290 nan 0.000 0.501 126 A N -0.230 122.592 122.820 0.003 0.000 2.272 126 A HA 0.731 5.074 4.320 0.039 0.000 0.275 126 A C 0.535 178.127 177.584 0.013 0.000 1.096 126 A CA 0.300 52.364 52.037 0.045 0.000 0.822 126 A CB 0.613 19.665 19.000 0.086 0.000 1.088 126 A HN 0.863 nan 8.150 nan 0.000 0.495 127 D N -1.016 119.425 120.400 0.067 0.000 2.553 127 D HA 0.335 4.999 4.640 0.039 0.000 0.249 127 D C 0.624 176.925 176.300 0.002 0.000 1.062 127 D CA -0.581 53.426 54.000 0.013 0.000 1.085 127 D CB 1.106 41.973 40.800 0.112 0.000 1.350 127 D HN 0.276 nan 8.370 nan 0.000 0.575 128 I N 0.544 120.938 120.570 -0.293 0.000 2.361 128 I HA -0.274 3.920 4.170 0.039 0.000 0.251 128 I C 2.502 178.602 176.117 -0.029 0.000 1.133 128 I CA 1.531 62.697 61.300 -0.224 0.000 1.413 128 I CB -0.224 37.319 38.000 -0.761 0.000 1.073 128 I HN 0.462 nan 8.210 nan 0.000 0.424 129 S N 0.422 116.128 115.700 0.009 0.000 2.500 129 S HA -0.147 4.346 4.470 0.039 0.000 0.239 129 S C 1.716 176.377 174.600 0.101 0.000 0.989 129 S CA 0.936 59.206 58.200 0.116 0.000 0.951 129 S CB -0.438 62.882 63.200 0.201 0.000 0.759 129 S HN 0.460 nan 8.310 nan 0.000 0.523 130 M N 0.488 120.201 119.600 0.187 0.000 2.495 130 M HA 0.394 4.898 4.480 0.039 0.000 0.237 130 M C 1.659 178.106 176.300 0.244 0.000 1.131 130 M CA 0.036 55.477 55.300 0.234 0.000 1.032 130 M CB -0.222 32.590 32.600 0.354 0.000 1.513 130 M HN 0.335 nan 8.290 nan 0.000 0.488 131 I N 0.523 121.088 120.570 -0.008 0.000 2.315 131 I HA -0.255 3.938 4.170 0.039 0.000 0.251 131 I C 2.066 178.071 176.117 -0.187 0.000 1.125 131 I CA 1.618 62.583 61.300 -0.559 0.000 1.392 131 I CB -0.074 37.516 38.000 -0.683 0.000 1.065 131 I HN 0.379 nan 8.210 nan 0.000 0.424 132 G N -0.507 108.238 108.800 -0.091 0.000 2.443 132 G HA2 -0.231 3.753 3.960 0.039 0.000 0.219 132 G HA3 -0.231 3.753 3.960 0.039 0.000 0.219 132 G C 1.435 176.277 174.900 -0.096 0.000 1.131 132 G CA 0.268 45.321 45.100 -0.079 0.000 0.775 132 G HN 0.507 nan 8.290 nan 0.000 0.547 133 Q N -0.843 118.861 119.800 -0.159 0.000 2.488 133 Q HA 0.076 4.439 4.340 0.039 0.000 0.211 133 Q C 0.656 176.308 176.000 -0.580 0.000 0.967 133 Q CA 0.411 55.980 55.803 -0.390 0.000 0.926 133 Q CB -0.016 28.391 28.738 -0.552 0.000 0.992 133 Q HN 0.638 nan 8.270 nan 0.000 0.506 134 F N -1.470 118.440 119.950 -0.067 0.000 2.683 134 F HA 0.320 4.870 4.527 0.037 0.000 0.306 134 F C 1.285 177.058 175.800 -0.046 0.000 1.102 134 F CA 0.025 58.004 58.000 -0.035 0.000 1.244 134 F CB 0.912 39.907 39.000 -0.008 0.000 1.029 134 F HN 0.000 nan 8.300 nan 0.000 0.545 135 G N 1.106 109.928 108.800 0.036 0.000 2.187 135 G HA2 -0.309 3.675 3.960 0.039 0.000 0.261 135 G HA3 -0.309 3.675 3.960 0.039 0.000 0.261 135 G C 0.628 175.547 174.900 0.032 0.000 1.000 135 G CA 0.757 45.865 45.100 0.013 0.000 0.718 135 G HN 0.627 nan 8.290 nan 0.000 0.519 136 V N -2.882 117.054 119.914 0.037 0.000 3.085 136 V HA 0.669 4.812 4.120 0.039 0.000 0.345 136 V C 1.970 178.085 176.094 0.035 0.000 1.397 136 V CA 0.984 63.344 62.300 0.099 0.000 1.165 136 V CB 0.083 32.014 31.823 0.179 0.000 1.153 136 V HN 0.681 nan 8.190 nan 0.000 0.495 137 G N 0.627 109.401 108.800 -0.044 0.000 2.479 137 G HA2 -0.288 3.696 3.960 0.039 0.000 0.220 137 G HA3 -0.288 3.696 3.960 0.039 0.000 0.220 137 G C 1.138 176.007 174.900 -0.053 0.000 1.115 137 G CA 1.149 46.206 45.100 -0.071 0.000 0.757 137 G HN 0.587 nan 8.290 nan 0.000 0.560 138 F N 1.216 121.028 119.950 -0.231 0.000 2.115 138 F HA -0.213 4.337 4.527 0.039 0.000 0.300 138 F C 2.147 177.796 175.800 -0.253 0.000 1.092 138 F CA 1.257 59.056 58.000 -0.335 0.000 1.245 138 F CB -0.308 38.340 39.000 -0.587 0.000 0.995 138 F HN 0.247 nan 8.300 nan 0.000 0.481 139 Y N 0.400 120.633 120.300 -0.111 0.000 2.571 139 Y HA -0.066 4.507 4.550 0.038 0.000 0.294 139 Y C 2.778 178.642 175.900 -0.059 0.000 1.141 139 Y CA 0.819 58.862 58.100 -0.095 0.000 1.308 139 Y CB -1.293 37.175 38.460 0.013 0.000 1.002 139 Y HN 0.229 nan 8.280 nan 0.000 0.551 140 S N -0.292 115.404 115.700 -0.007 0.000 2.469 140 S HA -0.192 4.302 4.470 0.039 0.000 0.238 140 S C 2.255 176.812 174.600 -0.072 0.000 0.998 140 S CA 0.608 58.807 58.200 -0.001 0.000 0.957 140 S CB -0.593 62.609 63.200 0.003 0.000 0.764 140 S HN 0.386 nan 8.310 nan 0.000 0.514 141 A N 0.822 123.488 122.820 -0.257 0.000 1.986 141 A HA -0.087 4.257 4.320 0.039 0.000 0.220 141 A C 1.735 179.003 177.584 -0.527 0.000 1.171 141 A CA 1.439 53.198 52.037 -0.462 0.000 0.640 141 A CB -1.099 17.441 19.000 -0.767 0.000 0.811 141 A HN 0.686 nan 8.150 nan 0.000 0.451 142 Y N -0.335 119.863 120.300 -0.170 0.000 2.529 142 Y HA 0.168 4.741 4.550 0.038 0.000 0.290 142 Y C 1.779 177.627 175.900 -0.088 0.000 1.177 142 Y CA 0.218 58.258 58.100 -0.099 0.000 1.305 142 Y CB -0.295 38.141 38.460 -0.040 0.000 1.047 142 Y HN 0.212 nan 8.280 nan 0.000 0.522 143 L N -0.860 120.343 121.223 -0.033 0.000 2.156 143 L HA -0.122 4.242 4.340 0.039 0.000 0.208 143 L C 1.937 178.735 176.870 -0.120 0.000 1.095 143 L CA 1.259 56.081 54.840 -0.030 0.000 0.770 143 L CB -0.274 41.792 42.059 0.012 0.000 0.914 143 L HN 0.273 nan 8.230 nan 0.000 0.439 144 V N -5.118 114.610 119.914 -0.311 0.000 3.562 144 V HA 0.482 4.626 4.120 0.039 0.000 0.270 144 V C 0.698 176.620 176.094 -0.287 0.000 1.418 144 V CA -0.022 62.057 62.300 -0.369 0.000 1.033 144 V CB 0.097 31.431 31.823 -0.816 0.000 0.820 144 V HN 0.087 nan 8.190 nan 0.000 0.441 145 A N 1.532 124.172 122.820 -0.301 0.000 2.317 145 A HA 0.665 5.008 4.320 0.039 0.000 0.327 145 A C 0.934 178.485 177.584 -0.056 0.000 1.178 145 A CA 0.133 52.045 52.037 -0.208 0.000 0.817 145 A CB 1.035 19.839 19.000 -0.328 0.000 1.189 145 A HN 0.570 nan 8.150 nan 0.000 0.489 146 E N 1.634 121.854 120.200 0.034 0.000 2.299 146 E HA 0.044 4.417 4.350 0.039 0.000 0.193 146 E C 0.446 177.143 176.600 0.162 0.000 0.998 146 E CA 0.728 57.192 56.400 0.106 0.000 0.851 146 E CB 0.188 29.933 29.700 0.076 0.000 0.795 146 E HN 0.477 nan 8.360 nan 0.000 0.492 147 K N 0.577 121.059 120.400 0.137 0.000 2.525 147 K HA 0.400 4.744 4.320 0.039 0.000 0.254 147 K C -1.972 174.764 176.600 0.227 0.000 0.934 147 K CA -0.695 55.696 56.287 0.173 0.000 0.802 147 K CB 2.706 35.193 32.500 -0.021 0.000 1.295 147 K HN -0.045 nan 8.250 nan 0.000 0.433 148 V N 2.593 122.676 119.914 0.282 0.000 2.487 148 V HA 0.447 4.591 4.120 0.039 0.000 0.298 148 V C -0.762 175.643 176.094 0.517 0.000 1.028 148 V CA -0.638 61.848 62.300 0.310 0.000 0.860 148 V CB 1.977 33.881 31.823 0.136 0.000 0.991 148 V HN 0.862 nan 8.190 nan 0.000 0.427 149 T N 4.149 118.977 114.554 0.457 0.000 2.807 149 T HA 0.644 5.018 4.350 0.039 0.000 0.279 149 T C -0.548 174.384 174.700 0.385 0.000 0.993 149 T CA -0.455 61.913 62.100 0.447 0.000 0.970 149 T CB 1.701 70.805 68.868 0.394 0.000 0.950 149 T HN 0.341 nan 8.240 nan 0.000 0.441 150 V N 5.013 125.196 119.914 0.448 0.000 2.444 150 V HA 0.460 4.603 4.120 0.039 0.000 0.294 150 V C -0.568 175.654 176.094 0.212 0.000 1.022 150 V CA -0.921 61.527 62.300 0.247 0.000 0.850 150 V CB 1.453 33.324 31.823 0.079 0.000 0.992 150 V HN 0.744 nan 8.190 nan 0.000 0.426 151 I N 3.793 124.442 120.570 0.132 0.000 2.377 151 I HA 0.626 4.819 4.170 0.039 0.000 0.293 151 I C 0.150 176.310 176.117 0.071 0.000 0.987 151 I CA 0.039 61.408 61.300 0.116 0.000 1.185 151 I CB 1.504 39.555 38.000 0.085 0.000 1.341 151 I HN 0.644 nan 8.210 nan 0.000 0.455 152 T N 5.265 119.873 114.554 0.090 0.000 2.923 152 T HA 0.539 4.913 4.350 0.039 0.000 0.311 152 T C -1.190 173.560 174.700 0.084 0.000 1.183 152 T CA -0.646 61.490 62.100 0.060 0.000 1.020 152 T CB 1.890 70.779 68.868 0.036 0.000 1.165 152 T HN 0.603 nan 8.240 nan 0.000 0.482 153 K N 2.604 123.035 120.400 0.051 0.000 2.578 153 K HA 0.440 4.784 4.320 0.039 0.000 0.250 153 K C -1.396 175.246 176.600 0.069 0.000 0.955 153 K CA -0.728 55.593 56.287 0.057 0.000 0.825 153 K CB 0.790 33.294 32.500 0.007 0.000 1.151 153 K HN 0.689 nan 8.250 nan 0.000 0.432 154 H N 3.735 122.820 119.070 0.026 0.000 2.463 154 H HA 0.291 4.870 4.556 0.039 0.000 0.332 154 H C 0.226 175.560 175.328 0.010 0.000 1.127 154 H CA -0.166 55.890 56.048 0.013 0.000 1.238 154 H CB 1.474 31.252 29.762 0.026 0.000 1.478 154 H HN 0.697 nan 8.280 nan 0.000 0.499 155 N N 2.520 121.158 118.700 -0.102 0.000 2.184 155 N HA -0.173 4.590 4.740 0.039 0.000 0.190 155 N C 0.591 176.200 175.510 0.165 0.000 1.011 155 N CA 1.302 54.361 53.050 0.015 0.000 0.867 155 N CB 0.089 38.537 38.487 -0.066 0.000 0.993 155 N HN 0.630 nan 8.380 nan 0.000 0.433 156 D N -0.268 120.379 120.400 0.412 0.000 2.349 156 D HA 0.041 4.705 4.640 0.039 0.000 0.215 156 D C 0.122 176.499 176.300 0.129 0.000 1.016 156 D CA 0.584 54.712 54.000 0.212 0.000 0.870 156 D CB 0.310 41.200 40.800 0.151 0.000 0.917 156 D HN 0.211 nan 8.370 nan 0.000 0.524 157 D N -0.536 119.957 120.400 0.155 0.000 2.732 157 D HA 0.172 4.836 4.640 0.039 0.000 0.292 157 D C -0.175 176.167 176.300 0.070 0.000 1.135 157 D CA -0.439 53.646 54.000 0.142 0.000 1.071 157 D CB 1.823 42.758 40.800 0.226 0.000 1.457 157 D HN -0.320 nan 8.370 nan 0.000 0.547 158 E N 0.286 120.474 120.200 -0.019 0.000 2.351 158 E HA 0.144 4.518 4.350 0.039 0.000 0.255 158 E C -0.257 176.086 176.600 -0.428 0.000 1.188 158 E CA -0.309 55.932 56.400 -0.264 0.000 0.940 158 E CB 0.475 29.923 29.700 -0.421 0.000 1.094 158 E HN 0.314 nan 8.360 nan 0.000 0.474 159 Q N 0.435 120.005 119.800 -0.382 0.000 2.288 159 Q HA 0.222 4.585 4.340 0.039 0.000 0.254 159 Q C -1.353 174.361 176.000 -0.475 0.000 0.932 159 Q CA -0.046 55.595 55.803 -0.270 0.000 0.902 159 Q CB 0.416 29.083 28.738 -0.120 0.000 1.203 159 Q HN 0.327 nan 8.270 nan 0.000 0.415 160 Y N 0.447 120.786 120.300 0.064 0.000 2.570 160 Y HA 0.689 5.263 4.550 0.039 0.000 0.345 160 Y C -0.403 175.566 175.900 0.115 0.000 1.014 160 Y CA -1.051 57.103 58.100 0.090 0.000 1.063 160 Y CB 2.162 40.681 38.460 0.099 0.000 1.272 160 Y HN 0.648 nan 8.280 nan 0.000 0.477 161 A N 1.502 124.520 122.820 0.329 0.000 2.319 161 A HA 0.535 4.879 4.320 0.039 0.000 0.310 161 A C -1.847 175.957 177.584 0.367 0.000 1.152 161 A CA -0.551 51.661 52.037 0.292 0.000 0.783 161 A CB 0.327 19.452 19.000 0.208 0.000 1.184 161 A HN 0.849 nan 8.150 nan 0.000 0.474 162 W N 2.154 123.553 121.300 0.166 0.000 2.570 162 W HA 0.660 5.344 4.660 0.040 0.000 0.337 162 W C -0.197 176.451 176.519 0.216 0.000 1.067 162 W CA -0.210 57.247 57.345 0.187 0.000 1.229 162 W CB 0.994 30.516 29.460 0.104 0.000 1.355 162 W HN 0.779 nan 8.180 nan 0.000 0.555 163 E N 3.427 123.508 120.200 -0.198 0.000 2.366 163 E HA 0.510 4.884 4.350 0.039 0.000 0.278 163 E C -1.829 174.392 176.600 -0.632 0.000 0.923 163 E CA -0.721 55.571 56.400 -0.180 0.000 0.761 163 E CB 2.191 31.907 29.700 0.027 0.000 1.231 163 E HN 0.260 nan 8.360 nan 0.000 0.443 164 S N 1.284 116.824 115.700 -0.267 0.000 2.543 164 S HA 0.335 4.829 4.470 0.039 0.000 0.273 164 S C -0.924 173.846 174.600 0.283 0.000 1.152 164 S CA -0.532 57.666 58.200 -0.003 0.000 0.910 164 S CB 1.667 64.942 63.200 0.126 0.000 1.105 164 S HN 0.355 nan 8.310 nan 0.000 0.465 165 S N 2.799 118.619 115.700 0.200 0.000 2.583 165 S HA 0.619 5.113 4.470 0.039 0.000 0.239 165 S C 0.839 175.532 174.600 0.154 0.000 0.966 165 S CA 0.256 58.586 58.200 0.217 0.000 0.973 165 S CB -0.343 62.922 63.200 0.108 0.000 0.794 165 S HN 1.553 nan 8.310 nan 0.000 0.463 166 A N 1.076 123.957 122.820 0.102 0.000 5.949 166 A HA 0.120 4.464 4.320 0.039 0.000 0.275 166 A C 1.348 178.975 177.584 0.073 0.000 2.055 166 A CA 0.585 52.600 52.037 -0.037 0.000 0.713 166 A CB -1.758 17.085 19.000 -0.261 0.000 1.146 166 A HN 1.765 nan 8.150 nan 0.000 0.370 167 G N -2.367 106.447 108.800 0.022 0.000 2.148 167 G HA2 0.372 4.355 3.960 0.039 0.000 0.254 167 G HA3 0.372 4.355 3.960 0.039 0.000 0.254 167 G C 1.328 176.286 174.900 0.097 0.000 0.981 167 G CA 0.950 46.078 45.100 0.046 0.000 0.670 167 G HN 3.212 nan 8.290 nan 0.000 0.528 168 G N -2.014 106.899 108.800 0.188 0.000 2.175 168 G HA2 0.207 4.190 3.960 0.039 0.000 0.244 168 G HA3 0.207 4.190 3.960 0.039 0.000 0.244 168 G C 0.546 175.675 174.900 0.381 0.000 0.982 168 G CA 1.394 46.667 45.100 0.288 0.000 0.641 168 G HN 2.605 nan 8.290 nan 0.000 0.527 169 S N -0.566 115.328 115.700 0.323 0.000 2.569 169 S HA 0.916 5.410 4.470 0.039 0.000 0.280 169 S C -0.667 173.932 174.600 -0.003 0.000 1.111 169 S CA -0.238 57.979 58.200 0.028 0.000 0.887 169 S CB 2.592 65.751 63.200 -0.068 0.000 1.095 169 S HN 1.721 nan 8.310 nan 0.000 0.476 170 F N -0.712 118.994 119.950 -0.407 0.000 2.613 170 F HA 0.887 5.438 4.527 0.041 0.000 0.314 170 F C -0.427 175.201 175.800 -0.287 0.000 1.075 170 F CA -0.691 57.011 58.000 -0.497 0.000 0.945 170 F CB 1.351 39.826 39.000 -0.875 0.000 1.310 170 F HN 0.795 nan 8.300 nan 0.000 0.467 171 T N -0.410 114.030 114.554 -0.189 0.000 2.932 171 T HA 0.846 5.220 4.350 0.039 0.000 0.289 171 T C -1.306 173.460 174.700 0.110 0.000 1.039 171 T CA -0.864 61.200 62.100 -0.060 0.000 1.024 171 T CB 1.766 70.593 68.868 -0.069 0.000 1.090 171 T HN 0.773 nan 8.240 nan 0.000 0.496 172 V N 2.003 122.068 119.914 0.251 0.000 2.733 172 V HA 0.713 4.857 4.120 0.039 0.000 0.306 172 V C -0.519 175.726 176.094 0.253 0.000 1.084 172 V CA -1.039 61.447 62.300 0.310 0.000 0.905 172 V CB 1.943 33.983 31.823 0.361 0.000 1.010 172 V HN 1.177 nan 8.190 nan 0.000 0.424 173 R N 1.115 121.768 120.500 0.254 0.000 2.771 173 R HA 0.731 5.095 4.340 0.039 0.000 0.274 173 R C -0.375 176.102 176.300 0.295 0.000 0.987 173 R CA -0.686 55.546 56.100 0.220 0.000 0.908 173 R CB 1.684 32.064 30.300 0.133 0.000 1.213 173 R HN 0.639 nan 8.270 nan 0.000 0.468 174 T N -1.047 113.648 114.554 0.235 0.000 2.902 174 T HA 0.031 4.404 4.350 0.039 0.000 0.301 174 T C -0.125 174.596 174.700 0.035 0.000 1.012 174 T CA -0.375 61.769 62.100 0.074 0.000 1.151 174 T CB 0.747 69.605 68.868 -0.016 0.000 0.946 174 T HN 0.623 nan 8.240 nan 0.000 0.542 175 D N 2.129 122.519 120.400 -0.016 0.000 2.280 175 D HA 0.302 4.965 4.640 0.039 0.000 0.243 175 D C 1.241 177.532 176.300 -0.015 0.000 1.129 175 D CA -0.405 53.603 54.000 0.013 0.000 0.848 175 D CB 1.055 41.875 40.800 0.033 0.000 1.107 175 D HN 0.702 nan 8.370 nan 0.000 0.471 176 T N 0.431 114.988 114.554 0.004 0.000 3.069 176 T HA 0.322 4.696 4.350 0.039 0.000 0.252 176 T C 1.252 175.957 174.700 0.007 0.000 1.053 176 T CA -0.291 61.809 62.100 -0.001 0.000 0.964 176 T CB 0.176 69.047 68.868 0.004 0.000 1.005 176 T HN 0.307 nan 8.240 nan 0.000 0.532 177 G N 1.084 109.894 108.800 0.016 0.000 2.518 177 G HA2 0.177 4.161 3.960 0.039 0.000 0.284 177 G HA3 0.177 4.161 3.960 0.039 0.000 0.284 177 G C -0.294 174.615 174.900 0.014 0.000 1.362 177 G CA -0.700 44.412 45.100 0.021 0.000 1.065 177 G HN 0.531 nan 8.290 nan 0.000 0.561 178 E N 0.606 120.816 120.200 0.018 0.000 2.558 178 E HA 0.086 4.460 4.350 0.039 0.000 0.255 178 E C -1.922 174.684 176.600 0.010 0.000 0.968 178 E CA -0.981 55.428 56.400 0.015 0.000 0.939 178 E CB 0.376 30.088 29.700 0.021 0.000 0.921 178 E HN 0.046 nan 8.360 nan 0.000 0.477 179 P HA -0.063 nan 4.420 nan 0.000 0.268 179 P C 0.092 177.393 177.300 0.002 0.000 1.204 179 P CA 0.385 63.483 63.100 -0.003 0.000 0.768 179 P CB 0.509 32.206 31.700 -0.006 0.000 0.842 180 M N 0.731 120.329 119.600 -0.003 0.000 2.371 180 M HA 0.303 4.807 4.480 0.039 0.000 0.246 180 M C 1.070 177.364 176.300 -0.010 0.000 1.103 180 M CA 0.829 56.127 55.300 -0.003 0.000 1.010 180 M CB 0.010 32.607 32.600 -0.005 0.000 1.457 180 M HN 0.488 nan 8.290 nan 0.000 0.486 181 G N 2.127 110.919 108.800 -0.013 0.000 4.890 181 G HA2 -0.270 3.713 3.960 0.039 0.000 0.221 181 G HA3 -0.270 3.713 3.960 0.039 0.000 0.221 181 G C 0.141 175.022 174.900 -0.032 0.000 1.472 181 G CA 0.247 45.336 45.100 -0.018 0.000 0.962 181 G HN 0.656 nan 8.290 nan 0.000 0.671 182 R N 0.250 120.722 120.500 -0.047 0.000 2.633 182 R HA 0.548 4.912 4.340 0.039 0.000 0.256 182 R C -0.042 176.207 176.300 -0.085 0.000 1.131 182 R CA 0.759 56.817 56.100 -0.069 0.000 0.994 182 R CB 0.789 31.034 30.300 -0.093 0.000 1.261 182 R HN 2.336 nan 8.270 nan 0.000 0.446 183 G N 0.953 109.705 108.800 -0.081 0.000 2.278 183 G HA2 0.079 4.062 3.960 0.039 0.000 0.265 183 G HA3 0.079 4.062 3.960 0.039 0.000 0.265 183 G C -1.564 173.298 174.900 -0.064 0.000 1.329 183 G CA -0.382 44.661 45.100 -0.095 0.000 1.017 183 G HN 0.558 nan 8.290 nan 0.000 0.472 184 T N 0.669 115.178 114.554 -0.075 0.000 2.956 184 T HA 0.636 5.009 4.350 0.039 0.000 0.312 184 T C -0.921 173.749 174.700 -0.050 0.000 1.151 184 T CA -0.679 61.386 62.100 -0.057 0.000 1.024 184 T CB 1.970 70.788 68.868 -0.084 0.000 1.140 184 T HN 0.598 nan 8.240 nan 0.000 0.473 185 K N 1.899 122.286 120.400 -0.022 0.000 2.413 185 K HA 0.661 5.005 4.320 0.039 0.000 0.257 185 K C -1.145 175.462 176.600 0.012 0.000 0.946 185 K CA -0.767 55.511 56.287 -0.015 0.000 0.823 185 K CB 2.218 34.715 32.500 -0.005 0.000 1.109 185 K HN 0.274 nan 8.250 nan 0.000 0.427 186 V N 5.512 125.432 119.914 0.010 0.000 2.328 186 V HA 0.349 4.493 4.120 0.039 0.000 0.278 186 V C -0.188 175.917 176.094 0.017 0.000 1.021 186 V CA -0.705 61.626 62.300 0.052 0.000 0.838 186 V CB 0.805 32.675 31.823 0.078 0.000 0.999 186 V HN 0.637 nan 8.190 nan 0.000 0.447 187 I N 6.286 126.872 120.570 0.026 0.000 2.312 187 I HA 0.368 4.562 4.170 0.039 0.000 0.290 187 I C -0.326 175.715 176.117 -0.127 0.000 1.008 187 I CA -0.275 60.976 61.300 -0.082 0.000 1.226 187 I CB 1.112 39.053 38.000 -0.099 0.000 1.371 187 I HN 0.351 nan 8.210 nan 0.000 0.468 188 L N 6.425 127.539 121.223 -0.181 0.000 2.255 188 L HA 0.331 4.695 4.340 0.039 0.000 0.289 188 L C 0.021 176.751 176.870 -0.234 0.000 1.046 188 L CA -0.530 54.200 54.840 -0.183 0.000 0.816 188 L CB 0.115 42.055 42.059 -0.198 0.000 1.197 188 L HN 0.524 nan 8.230 nan 0.000 0.427 189 H N 5.536 124.575 119.070 -0.052 0.000 2.911 189 H HA 0.262 4.842 4.556 0.040 0.000 0.273 189 H C -0.064 175.235 175.328 -0.048 0.000 1.157 189 H CA -0.421 55.613 56.048 -0.025 0.000 1.402 189 H CB 0.690 30.457 29.762 0.007 0.000 1.463 189 H HN 0.439 nan 8.280 nan 0.000 0.475 190 L N 3.040 124.277 121.223 0.024 0.000 2.426 190 L HA 0.089 4.453 4.340 0.039 0.000 0.271 190 L C 0.929 177.811 176.870 0.020 0.000 1.169 190 L CA -0.262 54.568 54.840 -0.016 0.000 0.836 190 L CB 0.580 42.634 42.059 -0.008 0.000 1.112 190 L HN 0.387 nan 8.230 nan 0.000 0.465 191 K N 1.719 122.120 120.400 0.002 0.000 2.518 191 K HA -0.110 4.234 4.320 0.039 0.000 0.276 191 K C 1.033 177.652 176.600 0.031 0.000 0.974 191 K CA 0.124 56.425 56.287 0.023 0.000 0.986 191 K CB 0.532 33.044 32.500 0.020 0.000 0.901 191 K HN 0.582 nan 8.250 nan 0.000 0.497 192 E N 1.976 122.196 120.200 0.033 0.000 2.130 192 E HA -0.248 4.126 4.350 0.039 0.000 0.196 192 E C 0.771 177.389 176.600 0.028 0.000 0.998 192 E CA 1.781 58.200 56.400 0.031 0.000 0.806 192 E CB 0.133 29.851 29.700 0.029 0.000 0.738 192 E HN 0.649 nan 8.360 nan 0.000 0.459 193 D N -0.543 119.876 120.400 0.032 0.000 2.319 193 D HA -0.071 4.593 4.640 0.039 0.000 0.230 193 D C 0.652 176.973 176.300 0.035 0.000 1.094 193 D CA 0.135 54.153 54.000 0.030 0.000 0.856 193 D CB 0.289 41.110 40.800 0.035 0.000 0.915 193 D HN 0.086 nan 8.370 nan 0.000 0.517 194 Q N -0.025 119.803 119.800 0.048 0.000 2.155 194 Q HA 0.090 4.454 4.340 0.039 0.000 0.220 194 Q C 1.137 177.194 176.000 0.095 0.000 0.819 194 Q CA 0.226 56.090 55.803 0.101 0.000 1.032 194 Q CB 0.575 29.382 28.738 0.116 0.000 1.151 194 Q HN 0.468 nan 8.270 nan 0.000 0.487 195 T N -2.594 111.974 114.554 0.023 0.000 3.163 195 T HA -0.101 4.272 4.350 0.039 0.000 0.260 195 T C 1.410 176.081 174.700 -0.048 0.000 1.156 195 T CA 0.817 62.924 62.100 0.012 0.000 1.072 195 T CB 0.006 68.878 68.868 0.007 0.000 0.937 195 T HN 0.491 nan 8.240 nan 0.000 0.528 196 E N 0.612 120.711 120.200 -0.169 0.000 2.209 196 E HA -0.231 4.142 4.350 0.039 0.000 0.196 196 E C 0.922 177.321 176.600 -0.335 0.000 0.993 196 E CA 1.015 57.232 56.400 -0.305 0.000 0.819 196 E CB -0.753 28.672 29.700 -0.458 0.000 0.745 196 E HN 0.680 nan 8.360 nan 0.000 0.477 197 Y N 0.746 121.087 120.300 0.069 0.000 2.578 197 Y HA 0.152 4.724 4.550 0.037 0.000 0.297 197 Y C 1.573 177.523 175.900 0.085 0.000 1.176 197 Y CA 0.339 58.509 58.100 0.117 0.000 1.315 197 Y CB 0.008 38.598 38.460 0.217 0.000 1.031 197 Y HN 0.043 nan 8.280 nan 0.000 0.524 198 L N -0.638 120.654 121.223 0.116 0.000 2.585 198 L HA 0.130 4.494 4.340 0.039 0.000 0.226 198 L C 0.322 177.224 176.870 0.054 0.000 1.113 198 L CA 0.230 55.118 54.840 0.081 0.000 0.876 198 L CB 0.109 42.199 42.059 0.052 0.000 1.072 198 L HN 0.047 nan 8.230 nan 0.000 0.468 199 E N 0.736 120.954 120.200 0.030 0.000 2.200 199 E HA 0.002 4.375 4.350 0.039 0.000 0.283 199 E C 0.642 177.260 176.600 0.030 0.000 1.015 199 E CA -0.148 56.260 56.400 0.013 0.000 0.819 199 E CB 1.515 31.201 29.700 -0.024 0.000 1.081 199 E HN 0.102 nan 8.360 nan 0.000 0.397 200 E N 4.772 124.990 120.200 0.031 0.000 2.058 200 E HA -0.274 4.099 4.350 0.039 0.000 0.194 200 E C 1.878 178.494 176.600 0.027 0.000 0.997 200 E CA 1.349 57.771 56.400 0.037 0.000 0.801 200 E CB 0.137 29.857 29.700 0.033 0.000 0.746 200 E HN 0.514 nan 8.360 nan 0.000 0.450 201 R N 0.377 120.884 120.500 0.012 0.000 2.127 201 R HA -0.170 4.194 4.340 0.039 0.000 0.238 201 R C 2.271 178.575 176.300 0.006 0.000 1.134 201 R CA 1.570 57.672 56.100 0.004 0.000 0.975 201 R CB -0.516 29.781 30.300 -0.004 0.000 0.865 201 R HN 0.014 nan 8.270 nan 0.000 0.447 202 R N 1.263 121.766 120.500 0.005 0.000 2.073 202 R HA 0.040 4.403 4.340 0.039 0.000 0.229 202 R C 2.273 178.611 176.300 0.064 0.000 1.120 202 R CA 1.238 57.343 56.100 0.009 0.000 0.967 202 R CB -0.370 29.897 30.300 -0.054 0.000 0.862 202 R HN 0.237 nan 8.270 nan 0.000 0.436 203 I N 1.132 121.750 120.570 0.080 0.000 2.179 203 I HA -0.239 3.955 4.170 0.039 0.000 0.242 203 I C 1.971 178.116 176.117 0.047 0.000 1.088 203 I CA 1.521 62.876 61.300 0.092 0.000 1.357 203 I CB -1.004 37.054 38.000 0.097 0.000 1.051 203 I HN 0.230 nan 8.210 nan 0.000 0.409 204 K N 0.542 120.960 120.400 0.031 0.000 2.009 204 K HA -0.245 4.098 4.320 0.039 0.000 0.210 204 K C 2.040 178.636 176.600 -0.007 0.000 1.049 204 K CA 1.666 57.958 56.287 0.009 0.000 0.929 204 K CB -0.267 32.235 32.500 0.003 0.000 0.714 204 K HN 0.341 nan 8.250 nan 0.000 0.440 205 E N 1.041 121.239 120.200 -0.003 0.000 2.065 205 E HA -0.251 4.122 4.350 0.039 0.000 0.201 205 E C 1.996 178.584 176.600 -0.021 0.000 1.016 205 E CA 1.625 58.015 56.400 -0.016 0.000 0.818 205 E CB -0.116 29.582 29.700 -0.004 0.000 0.749 205 E HN 0.260 nan 8.360 nan 0.000 0.453 206 I N 0.217 120.801 120.570 0.024 0.000 2.252 206 I HA -0.249 3.945 4.170 0.039 0.000 0.245 206 I C 2.434 178.560 176.117 0.015 0.000 1.102 206 I CA 0.672 62.007 61.300 0.058 0.000 1.385 206 I CB -0.122 37.931 38.000 0.088 0.000 1.064 206 I HN 0.074 nan 8.210 nan 0.000 0.414 207 V N 0.963 120.869 119.914 -0.014 0.000 2.343 207 V HA -0.308 3.836 4.120 0.039 0.000 0.247 207 V C 2.521 178.572 176.094 -0.073 0.000 1.051 207 V CA 1.923 64.203 62.300 -0.034 0.000 1.036 207 V CB -0.707 31.102 31.823 -0.024 0.000 0.654 207 V HN 0.422 nan 8.190 nan 0.000 0.451 208 K N 0.375 120.723 120.400 -0.086 0.000 2.057 208 K HA -0.252 4.091 4.320 0.039 0.000 0.207 208 K C 2.308 178.799 176.600 -0.182 0.000 1.049 208 K CA 1.918 58.125 56.287 -0.132 0.000 0.931 208 K CB -0.140 32.297 32.500 -0.105 0.000 0.714 208 K HN 0.387 nan 8.250 nan 0.000 0.440 209 K N -0.794 119.485 120.400 -0.202 0.000 2.057 209 K HA -0.139 4.204 4.320 0.039 0.000 0.206 209 K C 1.590 177.940 176.600 -0.417 0.000 1.050 209 K CA 1.347 57.422 56.287 -0.353 0.000 0.935 209 K CB 0.097 32.305 32.500 -0.486 0.000 0.715 209 K HN 0.333 nan 8.250 nan 0.000 0.439 210 H N -1.967 117.055 119.070 -0.081 0.000 3.017 210 H HA 0.245 4.818 4.556 0.028 0.000 0.255 210 H C 0.340 175.623 175.328 -0.075 0.000 0.990 210 H CA 0.279 56.286 56.048 -0.070 0.000 1.205 210 H CB 1.297 31.014 29.762 -0.075 0.000 1.460 210 H HN 0.010 nan 8.280 nan 0.000 0.478 211 S N 1.896 117.594 115.700 -0.003 0.000 2.902 211 S HA 0.004 4.498 4.470 0.039 0.000 0.250 211 S C 1.735 176.277 174.600 -0.096 0.000 1.046 211 S CA -0.365 57.821 58.200 -0.024 0.000 1.069 211 S CB 0.769 63.962 63.200 -0.013 0.000 0.967 211 S HN 0.399 nan 8.310 nan 0.000 0.530 212 Q N 0.510 120.165 119.800 -0.242 0.000 2.297 212 Q HA 0.018 4.382 4.340 0.039 0.000 0.204 212 Q C 0.083 175.794 176.000 -0.482 0.000 0.962 212 Q CA 1.407 56.943 55.803 -0.445 0.000 0.879 212 Q CB -0.450 27.851 28.738 -0.728 0.000 0.947 212 Q HN 0.551 nan 8.270 nan 0.000 0.462 213 F N 1.281 121.229 119.950 -0.002 0.000 2.684 213 F HA 0.378 4.921 4.527 0.027 0.000 0.298 213 F C 0.445 176.237 175.800 -0.012 0.000 1.120 213 F CA -1.409 56.584 58.000 -0.011 0.000 1.332 213 F CB 0.340 39.332 39.000 -0.014 0.000 0.986 213 F HN -0.098 nan 8.300 nan 0.000 0.524 214 I N 0.752 121.394 120.570 0.119 0.000 2.618 214 I HA 0.041 4.235 4.170 0.039 0.000 0.284 214 I C 1.530 177.674 176.117 0.046 0.000 1.146 214 I CA 0.393 61.754 61.300 0.100 0.000 1.425 214 I CB 0.546 38.610 38.000 0.107 0.000 1.383 214 I HN 0.267 nan 8.210 nan 0.000 0.562 215 G N 6.678 115.435 108.800 -0.070 0.000 3.424 215 G HA2 0.140 4.124 3.960 0.039 0.000 0.263 215 G HA3 0.140 4.124 3.960 0.039 0.000 0.263 215 G C -0.281 174.232 174.900 -0.645 0.000 1.310 215 G CA 0.103 45.016 45.100 -0.312 0.000 1.089 215 G HN 0.499 nan 8.290 nan 0.000 0.534 216 Y N -1.181 119.148 120.300 0.047 0.000 2.534 216 Y HA 0.416 4.989 4.550 0.038 0.000 0.345 216 Y C -2.299 173.639 175.900 0.063 0.000 1.031 216 Y CA -2.696 55.437 58.100 0.055 0.000 1.022 216 Y CB 1.837 40.327 38.460 0.049 0.000 1.292 216 Y HN -0.084 nan 8.280 nan 0.000 0.459 217 P HA 0.218 nan 4.420 nan 0.000 0.268 217 P C -0.794 176.607 177.300 0.168 0.000 1.204 217 P CA 0.372 63.562 63.100 0.151 0.000 0.768 217 P CB 0.503 32.278 31.700 0.126 0.000 0.842 218 I N 2.403 123.043 120.570 0.117 0.000 2.382 218 I HA 0.188 4.382 4.170 0.039 0.000 0.285 218 I C 0.040 176.218 176.117 0.102 0.000 1.007 218 I CA -0.302 61.065 61.300 0.111 0.000 1.142 218 I CB 1.415 39.462 38.000 0.078 0.000 1.289 218 I HN 0.140 nan 8.210 nan 0.000 0.453 219 T N 7.097 121.735 114.554 0.141 0.000 2.733 219 T HA 0.335 4.709 4.350 0.039 0.000 0.294 219 T C -0.323 174.525 174.700 0.246 0.000 0.956 219 T CA -0.318 61.883 62.100 0.168 0.000 0.987 219 T CB 1.031 70.020 68.868 0.201 0.000 0.920 219 T HN 0.225 nan 8.240 nan 0.000 0.470 220 L N 5.473 126.804 121.223 0.181 0.000 2.261 220 L HA 0.524 4.888 4.340 0.039 0.000 0.289 220 L C -0.966 176.064 176.870 0.267 0.000 1.059 220 L CA -0.453 54.506 54.840 0.199 0.000 0.816 220 L CB -0.481 41.643 42.059 0.108 0.000 1.191 220 L HN 0.387 nan 8.230 nan 0.000 0.431 221 F N 4.579 124.537 119.950 0.014 0.000 2.418 221 F HA 0.459 5.009 4.527 0.039 0.000 0.341 221 F C 0.670 176.477 175.800 0.013 0.000 1.120 221 F CA -0.145 57.861 58.000 0.011 0.000 1.232 221 F CB 1.186 40.195 39.000 0.015 0.000 1.175 221 F HN 0.442 nan 8.300 nan 0.000 0.569 222 V N -0.722 119.280 119.914 0.148 0.000 3.177 222 V HA 0.622 4.765 4.120 0.039 0.000 0.319 222 V C -0.510 175.640 176.094 0.093 0.000 1.125 222 V CA -1.014 61.343 62.300 0.096 0.000 1.029 222 V CB 1.719 33.566 31.823 0.041 0.000 1.119 222 V HN 0.692 nan 8.190 nan 0.000 0.452 223 E N 1.126 121.366 120.200 0.066 0.000 2.204 223 E HA 0.605 4.979 4.350 0.039 0.000 0.276 223 E C -0.934 175.688 176.600 0.036 0.000 0.974 223 E CA -0.818 55.617 56.400 0.058 0.000 0.815 223 E CB 1.869 31.601 29.700 0.052 0.000 1.119 223 E HN 0.788 nan 8.360 nan 0.000 0.393 224 K N 0.000 120.418 120.400 0.030 0.000 2.780 224 K HA 0.000 4.344 4.320 0.039 0.000 0.191 224 K CA 0.000 56.309 56.287 0.037 0.000 0.838 224 K CB 0.000 32.518 32.500 0.031 0.000 1.064 224 K HN 0.000 nan 8.250 nan 0.000 0.543