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 3emw_1_A DATA FIRST_RESID 20 DATA SEQUENCE LYFQSMPEGL EELLSAPPPD LGAQRRHGWN PKDCSENIEV KEGGLYFERR DATA SEQUENCE PVAQSTDGAR GKRGYSRGLH AWEISWPLEQ RGTHAVVGVA TALAPLQTDH DATA SEQUENCE YAALLGSNSE SWGWDIGRGK LYHQSKGPGA PQYPAGTQGE QLEVPERLLV DATA SEQUENCE VLDMEEGTLG YAIGGTYLGP AFRGLKGRTL YPAVSAVWGQ CQVRIRYLGE 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 20 L HA 0.000 nan 4.340 nan 0.000 0.249 20 L C 0.000 176.862 176.870 -0.014 0.000 1.165 20 L CA 0.000 54.755 54.840 -0.141 0.000 0.813 20 L CB 0.000 41.898 42.059 -0.268 0.000 0.961 21 Y N 0.972 121.259 120.300 -0.022 0.000 2.060 21 Y HA -0.152 4.398 4.550 0.000 0.000 0.276 21 Y C 2.285 178.238 175.900 0.087 0.000 1.127 21 Y CA 2.949 61.040 58.100 -0.015 0.000 1.104 21 Y CB -1.037 37.397 38.460 -0.044 0.000 0.983 21 Y HN 0.485 nan 8.280 nan 0.000 0.483 22 F N -0.073 120.041 119.950 0.272 0.000 2.664 22 F HA 0.036 4.563 4.527 0.001 0.000 0.296 22 F C 1.948 177.819 175.800 0.118 0.000 1.125 22 F CA 0.668 58.795 58.000 0.212 0.000 1.444 22 F CB -1.060 38.027 39.000 0.145 0.000 1.114 22 F HN 0.152 nan 8.300 nan 0.000 0.576 23 Q N 0.505 120.362 119.800 0.094 0.000 2.308 23 Q HA -0.176 4.164 4.340 0.001 0.000 0.209 23 Q C 1.984 178.020 176.000 0.059 0.000 0.985 23 Q CA 1.788 57.622 55.803 0.051 0.000 0.881 23 Q CB -0.523 28.233 28.738 0.031 0.000 0.917 23 Q HN 0.736 nan 8.270 nan 0.000 0.443 24 S N -1.104 114.672 115.700 0.128 0.000 2.557 24 S HA 0.209 4.679 4.470 0.001 0.000 0.223 24 S C 0.725 175.364 174.600 0.066 0.000 0.969 24 S CA -0.394 57.887 58.200 0.135 0.000 0.927 24 S CB 0.016 63.342 63.200 0.210 0.000 0.806 24 S HN 0.123 nan 8.310 nan 0.000 0.489 25 M N 2.552 122.093 119.600 -0.099 0.000 2.252 25 M HA 0.193 4.673 4.480 0.001 0.000 0.329 25 M C -2.200 173.872 176.300 -0.380 0.000 1.101 25 M CA -1.209 53.757 55.300 -0.557 0.000 1.117 25 M CB -0.411 31.948 32.600 -0.402 0.000 1.563 25 M HN 0.019 nan 8.290 nan 0.000 0.445 26 P HA -0.043 nan 4.420 nan 0.000 0.267 26 P C -0.925 176.253 177.300 -0.204 0.000 1.201 26 P CA 0.212 63.154 63.100 -0.263 0.000 0.775 26 P CB 0.314 31.850 31.700 -0.273 0.000 0.854 27 E N 1.012 121.127 120.200 -0.141 0.000 2.465 27 E HA 0.192 4.542 4.350 0.001 0.000 0.260 27 E C 1.207 177.729 176.600 -0.130 0.000 0.980 27 E CA 0.908 57.239 56.400 -0.115 0.000 0.927 27 E CB -0.223 29.426 29.700 -0.085 0.000 0.934 27 E HN 0.792 nan 8.360 nan 0.000 0.459 28 G N 2.386 111.115 108.800 -0.119 0.000 2.176 28 G HA2 -0.302 3.659 3.960 0.001 0.000 0.253 28 G HA3 -0.302 3.659 3.960 0.001 0.000 0.253 28 G C 0.620 175.436 174.900 -0.141 0.000 0.979 28 G CA 0.369 45.397 45.100 -0.119 0.000 0.641 28 G HN 0.498 nan 8.290 nan 0.000 0.530 29 L N 0.867 121.990 121.223 -0.167 0.000 2.027 29 L HA 0.218 4.558 4.340 0.001 0.000 0.206 29 L C 2.489 179.272 176.870 -0.145 0.000 1.074 29 L CA 2.985 57.712 54.840 -0.187 0.000 0.745 29 L CB -0.659 41.247 42.059 -0.254 0.000 0.898 29 L HN 0.469 nan 8.230 nan 0.000 0.433 30 E N -0.586 119.541 120.200 -0.120 0.000 2.097 30 E HA -0.285 4.066 4.350 0.001 0.000 0.196 30 E C 1.991 178.542 176.600 -0.081 0.000 1.000 30 E CA 1.688 58.036 56.400 -0.088 0.000 0.804 30 E CB -0.041 29.618 29.700 -0.069 0.000 0.740 30 E HN 0.540 nan 8.360 nan 0.000 0.454 31 E N 0.822 120.972 120.200 -0.085 0.000 2.077 31 E HA -0.158 4.193 4.350 0.001 0.000 0.193 31 E C 2.029 178.576 176.600 -0.088 0.000 0.989 31 E CA 0.527 56.881 56.400 -0.077 0.000 0.800 31 E CB -0.212 29.443 29.700 -0.075 0.000 0.746 31 E HN 0.197 nan 8.360 nan 0.000 0.452 32 L N 0.019 121.175 121.223 -0.112 0.000 2.012 32 L HA -0.208 4.133 4.340 0.001 0.000 0.210 32 L C 1.682 178.479 176.870 -0.121 0.000 1.073 32 L CA 1.183 55.943 54.840 -0.133 0.000 0.748 32 L CB -0.040 41.913 42.059 -0.176 0.000 0.891 32 L HN 0.178 nan 8.230 nan 0.000 0.431 33 L N -0.866 120.291 121.223 -0.110 0.000 2.179 33 L HA -0.048 4.293 4.340 0.001 0.000 0.208 33 L C 2.553 179.383 176.870 -0.067 0.000 1.096 33 L CA 1.353 56.138 54.840 -0.092 0.000 0.779 33 L CB -0.871 41.138 42.059 -0.083 0.000 0.922 33 L HN 0.183 nan 8.230 nan 0.000 0.443 34 S N -0.671 114.992 115.700 -0.062 0.000 2.489 34 S HA 0.187 4.658 4.470 0.001 0.000 0.228 34 S C 1.109 175.683 174.600 -0.043 0.000 0.995 34 S CA 0.367 58.539 58.200 -0.046 0.000 0.934 34 S CB -0.106 63.069 63.200 -0.043 0.000 0.771 34 S HN 0.400 nan 8.310 nan 0.000 0.522 35 A N 2.679 125.468 122.820 -0.052 0.000 2.296 35 A HA 0.486 4.807 4.320 0.001 0.000 0.264 35 A C -2.420 175.141 177.584 -0.038 0.000 1.097 35 A CA -1.349 50.662 52.037 -0.044 0.000 0.811 35 A CB -0.431 18.538 19.000 -0.052 0.000 1.072 35 A HN 0.115 nan 8.150 nan 0.000 0.495 36 P HA 0.231 nan 4.420 nan 0.000 0.267 36 P C -2.430 174.858 177.300 -0.021 0.000 1.209 36 P CA -0.718 62.371 63.100 -0.019 0.000 0.763 36 P CB -0.361 31.333 31.700 -0.010 0.000 0.816 37 P HA 0.213 nan 4.420 nan 0.000 0.269 37 P C -2.397 174.903 177.300 -0.000 0.000 1.215 37 P CA -1.230 61.857 63.100 -0.021 0.000 0.780 37 P CB -0.946 30.746 31.700 -0.013 0.000 0.898 38 P HA -0.040 nan 4.420 nan 0.000 0.264 38 P C -0.010 177.322 177.300 0.053 0.000 1.179 38 P CA 0.454 63.583 63.100 0.049 0.000 0.763 38 P CB 0.130 31.890 31.700 0.098 0.000 0.806 39 D N 1.704 122.137 120.400 0.055 0.000 2.393 39 D HA -0.012 4.629 4.640 0.001 0.000 0.246 39 D C 1.175 177.513 176.300 0.063 0.000 1.275 39 D CA -0.183 53.847 54.000 0.050 0.000 0.979 39 D CB 0.081 40.906 40.800 0.042 0.000 1.101 39 D HN 0.188 nan 8.370 nan 0.000 0.505 40 L N -0.367 120.889 121.223 0.056 0.000 2.201 40 L HA 0.008 4.349 4.340 0.001 0.000 0.212 40 L C 2.467 179.374 176.870 0.062 0.000 1.105 40 L CA 1.373 56.249 54.840 0.061 0.000 0.775 40 L CB -0.713 41.379 42.059 0.054 0.000 0.913 40 L HN 0.693 nan 8.230 nan 0.000 0.440 41 G N -0.106 108.728 108.800 0.056 0.000 2.446 41 G HA2 -0.280 3.681 3.960 0.001 0.000 0.217 41 G HA3 -0.280 3.681 3.960 0.001 0.000 0.217 41 G C 1.779 176.722 174.900 0.073 0.000 1.168 41 G CA 0.840 45.972 45.100 0.053 0.000 0.771 41 G HN 0.461 nan 8.290 nan 0.000 0.551 42 A N 0.329 123.209 122.820 0.100 0.000 1.902 42 A HA -0.073 4.248 4.320 0.001 0.000 0.217 42 A C 2.346 180.045 177.584 0.191 0.000 1.181 42 A CA 1.935 54.070 52.037 0.164 0.000 0.623 42 A CB -0.454 18.646 19.000 0.168 0.000 0.818 42 A HN 0.469 nan 8.150 nan 0.000 0.443 43 Q N -0.666 119.222 119.800 0.148 0.000 2.096 43 Q HA -0.184 4.157 4.340 0.001 0.000 0.204 43 Q C 2.345 178.391 176.000 0.077 0.000 0.982 43 Q CA 1.624 57.509 55.803 0.135 0.000 0.850 43 Q CB -0.203 28.600 28.738 0.108 0.000 0.901 43 Q HN 0.618 nan 8.270 nan 0.000 0.422 44 R N 0.265 120.799 120.500 0.057 0.000 2.092 44 R HA -0.039 4.301 4.340 0.001 0.000 0.231 44 R C 2.226 178.519 176.300 -0.011 0.000 1.119 44 R CA 0.914 57.028 56.100 0.022 0.000 0.970 44 R CB -0.100 30.215 30.300 0.026 0.000 0.864 44 R HN 0.168 nan 8.270 nan 0.000 0.440 45 R N -0.474 120.023 120.500 -0.005 0.000 2.148 45 R HA -0.046 4.294 4.340 0.001 0.000 0.227 45 R C 1.268 177.417 176.300 -0.252 0.000 1.103 45 R CA 0.860 56.900 56.100 -0.101 0.000 0.983 45 R CB 0.017 30.264 30.300 -0.088 0.000 0.874 45 R HN 0.425 nan 8.270 nan 0.000 0.451 46 H N -0.898 118.043 119.070 -0.214 0.000 2.549 46 H HA 0.177 4.734 4.556 0.000 0.000 0.279 46 H C 0.949 176.088 175.328 -0.316 0.000 1.018 46 H CA 0.041 55.877 56.048 -0.353 0.000 1.175 46 H CB 0.686 30.007 29.762 -0.735 0.000 1.485 46 H HN 0.179 nan 8.280 nan 0.000 0.543 47 G N -0.299 108.413 108.800 -0.146 0.000 2.525 47 G HA2 0.162 4.123 3.960 0.001 0.000 0.287 47 G HA3 0.162 4.123 3.960 0.001 0.000 0.287 47 G C -0.581 174.205 174.900 -0.190 0.000 1.350 47 G CA -0.800 44.145 45.100 -0.258 0.000 1.039 47 G HN 0.222 nan 8.290 nan 0.000 0.513 48 W N -0.299 121.024 121.300 0.038 0.000 2.257 48 W HA 0.122 4.783 4.660 0.001 0.000 0.337 48 W C 0.903 177.415 176.519 -0.013 0.000 1.321 48 W CA -0.271 57.099 57.345 0.042 0.000 1.267 48 W CB 0.359 29.905 29.460 0.144 0.000 1.187 48 W HN 0.405 nan 8.180 nan 0.000 0.565 49 N N 4.122 122.965 118.700 0.238 0.000 2.439 49 N HA 0.143 4.883 4.740 0.001 0.000 0.249 49 N C -1.452 174.079 175.510 0.035 0.000 1.003 49 N CA -1.539 51.557 53.050 0.076 0.000 0.942 49 N CB 1.269 39.765 38.487 0.015 0.000 1.115 49 N HN 0.074 nan 8.380 nan 0.000 0.505 50 P HA -0.132 nan 4.420 nan 0.000 0.221 50 P C 0.102 177.376 177.300 -0.044 0.000 1.145 50 P CA 1.307 64.396 63.100 -0.018 0.000 0.795 50 P CB 0.220 31.911 31.700 -0.015 0.000 0.775 51 K N -1.081 119.294 120.400 -0.042 0.000 2.444 51 K HA 0.039 4.359 4.320 0.001 0.000 0.193 51 K C 0.240 176.795 176.600 -0.075 0.000 1.024 51 K CA 0.305 56.559 56.287 -0.056 0.000 1.077 51 K CB 0.105 32.576 32.500 -0.049 0.000 0.833 51 K HN -0.022 nan 8.250 nan 0.000 0.517 52 D N 1.032 121.383 120.400 -0.081 0.000 3.060 52 D HA 0.092 4.733 4.640 0.001 0.000 0.326 52 D C -1.352 174.876 176.300 -0.120 0.000 1.253 52 D CA -0.415 53.519 54.000 -0.110 0.000 0.737 52 D CB 0.009 40.726 40.800 -0.139 0.000 1.260 52 D HN 0.213 nan 8.370 nan 0.000 0.542 53 C N -1.001 118.213 119.300 -0.143 0.000 3.318 53 C HA 0.841 5.301 4.460 0.001 0.000 0.322 53 C C 0.465 175.336 174.990 -0.198 0.000 1.398 53 C CA -0.961 57.929 59.018 -0.213 0.000 1.339 53 C CB 1.090 28.656 27.740 -0.289 0.000 1.668 53 C HN 0.235 nan 8.230 nan 0.000 0.462 54 S N 0.242 115.798 115.700 -0.240 0.000 2.563 54 S HA 0.080 4.550 4.470 0.001 0.000 0.284 54 S C 1.291 175.795 174.600 -0.159 0.000 1.331 54 S CA 0.866 58.954 58.200 -0.186 0.000 1.047 54 S CB 0.334 63.414 63.200 -0.199 0.000 0.859 54 S HN 1.010 nan 8.310 nan 0.000 0.514 55 E N 2.800 122.931 120.200 -0.115 0.000 2.401 55 E HA -0.162 4.188 4.350 0.001 0.000 0.199 55 E C 0.571 177.119 176.600 -0.088 0.000 1.023 55 E CA 0.941 57.286 56.400 -0.092 0.000 0.859 55 E CB -0.259 29.398 29.700 -0.070 0.000 0.780 55 E HN 0.603 nan 8.360 nan 0.000 0.523 56 N N 0.469 119.109 118.700 -0.099 0.000 2.280 56 N HA 0.204 4.945 4.740 0.001 0.000 0.192 56 N C -0.156 175.294 175.510 -0.101 0.000 1.109 56 N CA 0.274 53.276 53.050 -0.081 0.000 0.855 56 N CB 0.713 39.162 38.487 -0.063 0.000 0.974 56 N HN 0.256 nan 8.380 nan 0.000 0.482 57 I N 0.624 121.096 120.570 -0.163 0.000 2.441 57 I HA 0.186 4.357 4.170 0.001 0.000 0.295 57 I C 0.059 176.090 176.117 -0.143 0.000 0.994 57 I CA -0.671 60.499 61.300 -0.216 0.000 1.144 57 I CB 2.238 39.921 38.000 -0.528 0.000 1.314 57 I HN -0.137 nan 8.210 nan 0.000 0.445 58 E N 5.880 126.042 120.200 -0.064 0.000 2.129 58 E HA 0.389 4.740 4.350 0.001 0.000 0.268 58 E C -1.391 175.201 176.600 -0.014 0.000 0.900 58 E CA -0.653 55.725 56.400 -0.038 0.000 0.755 58 E CB 1.664 31.356 29.700 -0.014 0.000 1.117 58 E HN 0.324 nan 8.360 nan 0.000 0.410 59 V N 5.337 125.235 119.914 -0.026 0.000 2.614 59 V HA 0.206 4.326 4.120 0.001 0.000 0.291 59 V C 0.296 176.334 176.094 -0.092 0.000 1.049 59 V CA -0.129 62.176 62.300 0.009 0.000 1.038 59 V CB 1.002 32.864 31.823 0.064 0.000 0.980 59 V HN 0.610 nan 8.190 nan 0.000 0.481 60 K N 2.531 122.779 120.400 -0.254 0.000 2.295 60 K HA 0.449 4.769 4.320 0.001 0.000 0.239 60 K C 0.202 176.605 176.600 -0.327 0.000 0.991 60 K CA -0.896 55.131 56.287 -0.433 0.000 0.845 60 K CB 1.219 33.091 32.500 -1.046 0.000 1.197 60 K HN 0.558 nan 8.250 nan 0.000 0.441 61 E N 0.316 120.408 120.200 -0.181 0.000 2.403 61 E HA -0.215 4.136 4.350 0.001 0.000 0.241 61 E C 0.387 176.985 176.600 -0.003 0.000 1.201 61 E CA 1.221 57.603 56.400 -0.029 0.000 0.721 61 E CB -1.656 28.091 29.700 0.079 0.000 1.245 61 E HN 1.062 nan 8.360 nan 0.000 0.392 62 G N -1.554 107.237 108.800 -0.016 0.000 2.258 62 G HA2 -0.185 3.775 3.960 0.001 0.000 0.274 62 G HA3 -0.185 3.775 3.960 0.001 0.000 0.274 62 G C 0.981 175.894 174.900 0.022 0.000 1.021 62 G CA 1.326 46.429 45.100 0.005 0.000 0.798 62 G HN 1.478 nan 8.290 nan 0.000 0.507 63 G N -1.849 106.978 108.800 0.044 0.000 2.336 63 G HA2 -0.170 3.791 3.960 0.001 0.000 0.194 63 G HA3 -0.170 3.791 3.960 0.001 0.000 0.194 63 G C 1.186 176.134 174.900 0.079 0.000 0.999 63 G CA 0.489 45.639 45.100 0.085 0.000 0.669 63 G HN 0.985 nan 8.290 nan 0.000 0.482 64 L N -0.186 121.094 121.223 0.095 0.000 2.156 64 L HA 0.277 4.618 4.340 0.001 0.000 0.208 64 L C 1.273 178.328 176.870 0.308 0.000 1.095 64 L CA 1.488 56.414 54.840 0.144 0.000 0.770 64 L CB -0.344 41.832 42.059 0.195 0.000 0.914 64 L HN 0.630 nan 8.230 nan 0.000 0.439 65 Y N -2.195 118.250 120.300 0.243 0.000 2.670 65 Y HA 0.589 5.140 4.550 0.000 0.000 0.334 65 Y C -0.938 175.171 175.900 0.348 0.000 1.185 65 Y CA -2.483 55.799 58.100 0.304 0.000 1.053 65 Y CB 0.921 39.435 38.460 0.091 0.000 1.298 65 Y HN -0.079 nan 8.280 nan 0.000 0.459 66 F N -0.440 119.647 119.950 0.230 0.000 2.603 66 F HA 0.816 5.343 4.527 0.000 0.000 0.317 66 F C -1.193 174.629 175.800 0.037 0.000 1.066 66 F CA -1.521 56.435 58.000 -0.073 0.000 0.941 66 F CB 2.268 41.073 39.000 -0.326 0.000 1.291 66 F HN 0.735 nan 8.300 nan 0.000 0.472 67 E N 2.077 122.483 120.200 0.344 0.000 2.199 67 E HA 0.323 4.674 4.350 0.001 0.000 0.265 67 E C -1.252 175.504 176.600 0.259 0.000 0.882 67 E CA -1.018 55.551 56.400 0.281 0.000 0.759 67 E CB 1.524 31.346 29.700 0.204 0.000 1.148 67 E HN 0.812 nan 8.360 nan 0.000 0.412 68 R N 4.595 125.250 120.500 0.258 0.000 2.221 68 R HA 0.251 4.592 4.340 0.001 0.000 0.327 68 R C -0.203 176.147 176.300 0.084 0.000 1.033 68 R CA -0.414 55.767 56.100 0.134 0.000 0.887 68 R CB 0.583 30.984 30.300 0.167 0.000 1.057 68 R HN 0.556 nan 8.270 nan 0.000 0.455 69 R N 4.340 124.861 120.500 0.034 0.000 2.698 69 R HA 0.028 4.369 4.340 0.001 0.000 0.266 69 R C -1.762 174.543 176.300 0.008 0.000 1.026 69 R CA -1.054 55.056 56.100 0.017 0.000 1.102 69 R CB 0.356 30.655 30.300 -0.002 0.000 0.978 69 R HN 0.519 nan 8.270 nan 0.000 0.436 70 P HA 0.042 nan 4.420 nan 0.000 0.225 70 P C -0.683 176.606 177.300 -0.018 0.000 1.768 70 P CA 0.112 63.187 63.100 -0.041 0.000 0.943 70 P CB 0.065 31.724 31.700 -0.067 0.000 1.936 71 V N 1.467 121.384 119.914 0.006 0.000 2.406 71 V HA 0.414 4.535 4.120 0.001 0.000 0.272 71 V C 1.083 177.203 176.094 0.045 0.000 1.043 71 V CA -0.823 61.483 62.300 0.010 0.000 0.915 71 V CB 0.818 32.640 31.823 -0.002 0.000 0.988 71 V HN 0.351 nan 8.190 nan 0.000 0.466 72 A N 4.571 127.410 122.820 0.031 0.000 2.386 72 A HA 0.488 4.809 4.320 0.001 0.000 0.248 72 A C 0.634 178.170 177.584 -0.080 0.000 1.082 72 A CA -0.200 51.872 52.037 0.059 0.000 0.789 72 A CB 0.111 19.131 19.000 0.032 0.000 1.025 72 A HN 0.937 nan 8.150 nan 0.000 0.490 73 Q N -0.780 118.803 119.800 -0.362 0.000 2.459 73 Q HA -0.140 4.200 4.340 0.001 0.000 0.322 73 Q C -0.205 175.579 176.000 -0.360 0.000 1.427 73 Q CA 1.434 56.851 55.803 -0.643 0.000 0.861 73 Q CB -2.007 26.534 28.738 -0.327 0.000 1.137 73 Q HN 1.012 nan 8.270 nan 0.000 0.394 74 S N -0.704 114.837 115.700 -0.266 0.000 2.566 74 S HA 0.654 5.124 4.470 0.001 0.000 0.273 74 S C -0.758 173.877 174.600 0.059 0.000 1.157 74 S CA -0.198 57.958 58.200 -0.072 0.000 0.938 74 S CB 1.730 64.917 63.200 -0.022 0.000 1.087 74 S HN 0.162 nan 8.310 nan 0.000 0.474 75 T N 3.918 118.463 114.554 -0.014 0.000 2.823 75 T HA 0.590 4.941 4.350 0.001 0.000 0.279 75 T C -1.555 173.135 174.700 -0.017 0.000 0.998 75 T CA -0.708 61.407 62.100 0.024 0.000 0.994 75 T CB 1.092 69.927 68.868 -0.054 0.000 0.960 75 T HN 0.590 nan 8.240 nan 0.000 0.448 76 D N 1.567 121.966 120.400 -0.002 0.000 2.936 76 D HA 0.469 5.110 4.640 0.001 0.000 0.238 76 D C -0.315 175.903 176.300 -0.138 0.000 1.248 76 D CA -0.481 53.468 54.000 -0.085 0.000 0.903 76 D CB 2.501 43.240 40.800 -0.102 0.000 1.544 76 D HN 0.676 nan 8.370 nan 0.000 0.543 77 G N 0.118 108.810 108.800 -0.180 0.000 2.568 77 G HA2 0.762 4.722 3.960 0.001 0.000 0.313 77 G HA3 0.762 4.722 3.960 0.001 0.000 0.313 77 G C -1.298 173.380 174.900 -0.369 0.000 1.227 77 G CA -0.681 44.291 45.100 -0.212 0.000 0.979 77 G HN 0.517 nan 8.290 nan 0.000 0.486 78 A N 0.370 122.952 122.820 -0.396 0.000 2.475 78 A HA 0.838 5.159 4.320 0.001 0.000 0.301 78 A C -0.323 177.238 177.584 -0.038 0.000 1.059 78 A CA -0.736 51.075 52.037 -0.377 0.000 0.710 78 A CB 1.639 20.154 19.000 -0.808 0.000 1.288 78 A HN 0.624 nan 8.150 nan 0.000 0.408 79 R N 0.508 121.049 120.500 0.068 0.000 2.604 79 R HA 0.553 4.893 4.340 0.001 0.000 0.287 79 R C 0.711 177.204 176.300 0.321 0.000 0.970 79 R CA -0.202 56.014 56.100 0.195 0.000 0.946 79 R CB 1.822 32.087 30.300 -0.059 0.000 1.127 79 R HN 0.955 nan 8.270 nan 0.000 0.473 80 G N 1.051 110.020 108.800 0.282 0.000 2.630 80 G HA2 -0.074 3.886 3.960 0.001 0.000 0.236 80 G HA3 -0.074 3.886 3.960 0.001 0.000 0.236 80 G C 0.288 175.216 174.900 0.047 0.000 1.248 80 G CA -0.273 44.856 45.100 0.048 0.000 0.844 80 G HN 0.614 nan 8.290 nan 0.000 0.588 81 K N -0.041 120.327 120.400 -0.052 0.000 2.283 81 K HA -0.010 4.311 4.320 0.001 0.000 0.202 81 K C 0.754 177.290 176.600 -0.107 0.000 1.048 81 K CA 0.822 57.066 56.287 -0.072 0.000 0.948 81 K CB 0.056 32.481 32.500 -0.124 0.000 0.742 81 K HN 0.221 nan 8.250 nan 0.000 0.458 82 R N 0.453 120.791 120.500 -0.270 0.000 2.494 82 R HA 0.292 4.632 4.340 0.001 0.000 0.305 82 R C -0.234 175.429 176.300 -1.061 0.000 0.959 82 R CA -0.476 55.305 56.100 -0.530 0.000 0.864 82 R CB 1.824 31.750 30.300 -0.625 0.000 1.159 82 R HN 0.049 nan 8.270 nan 0.000 0.446 83 G N 2.364 110.462 108.800 -1.170 0.000 2.356 83 G HA2 0.492 4.452 3.960 0.001 0.000 0.322 83 G HA3 0.492 4.452 3.960 0.001 0.000 0.322 83 G C -1.138 173.100 174.900 -1.103 0.000 1.125 83 G CA -0.236 43.805 45.100 -1.764 0.000 0.885 83 G HN 0.322 nan 8.290 nan 0.000 0.467 84 Y N 1.032 120.998 120.300 -0.556 0.000 2.352 84 Y HA 0.428 4.978 4.550 0.000 0.000 0.339 84 Y C 1.136 176.889 175.900 -0.244 0.000 0.992 84 Y CA -1.289 56.546 58.100 -0.442 0.000 1.100 84 Y CB 2.444 40.504 38.460 -0.666 0.000 1.192 84 Y HN 0.588 nan 8.280 nan 0.000 0.458 85 S N 1.235 116.940 115.700 0.009 0.000 2.604 85 S HA 0.452 4.922 4.470 0.001 0.000 0.235 85 S C 0.316 174.949 174.600 0.056 0.000 1.043 85 S CA -0.357 57.849 58.200 0.010 0.000 0.997 85 S CB 0.656 63.848 63.200 -0.013 0.000 0.956 85 S HN 0.476 nan 8.310 nan 0.000 0.535 86 R N 0.523 121.096 120.500 0.120 0.000 2.739 86 R HA 0.689 5.029 4.340 0.001 0.000 0.271 86 R C 0.291 176.717 176.300 0.210 0.000 1.010 86 R CA 0.265 56.437 56.100 0.120 0.000 0.897 86 R CB 0.913 31.264 30.300 0.085 0.000 1.236 86 R HN 0.556 nan 8.270 nan 0.000 0.466 87 G N 0.461 109.319 108.800 0.097 0.000 2.796 87 G HA2 -0.224 3.736 3.960 0.001 0.000 0.571 87 G HA3 -0.224 3.736 3.960 0.001 0.000 0.571 87 G C -1.497 173.344 174.900 -0.098 0.000 1.370 87 G CA -0.465 44.630 45.100 -0.009 0.000 0.856 87 G HN 0.450 nan 8.290 nan 0.000 0.538 88 L N 1.667 122.694 121.223 -0.326 0.000 2.289 88 L HA 0.761 5.101 4.340 0.001 0.000 0.285 88 L C 0.006 176.445 176.870 -0.718 0.000 1.049 88 L CA -0.656 53.972 54.840 -0.354 0.000 0.804 88 L CB 0.881 42.773 42.059 -0.278 0.000 1.195 88 L HN 0.701 nan 8.230 nan 0.000 0.428 89 H N 4.712 123.688 119.070 -0.157 0.000 2.782 89 H HA 0.766 5.322 4.556 0.000 0.000 0.347 89 H C -1.137 174.132 175.328 -0.100 0.000 1.038 89 H CA -0.674 55.281 56.048 -0.155 0.000 1.255 89 H CB 1.834 31.397 29.762 -0.332 0.000 1.623 89 H HN 0.749 nan 8.280 nan 0.000 0.525 90 A N 3.166 125.922 122.820 -0.107 0.000 2.449 90 A HA 0.662 4.983 4.320 0.001 0.000 0.302 90 A C -1.739 175.825 177.584 -0.033 0.000 1.048 90 A CA -0.846 51.060 52.037 -0.218 0.000 0.708 90 A CB 1.574 20.410 19.000 -0.273 0.000 1.274 90 A HN 0.727 nan 8.150 nan 0.000 0.410 91 W N 0.871 122.129 121.300 -0.069 0.000 3.217 91 W HA 0.737 5.397 4.660 -0.000 0.000 0.323 91 W C -0.790 175.760 176.519 0.051 0.000 1.216 91 W CA -0.624 56.712 57.345 -0.016 0.000 1.194 91 W CB 0.890 30.419 29.460 0.115 0.000 1.397 91 W HN 0.784 nan 8.180 nan 0.000 0.537 92 E N 2.681 123.014 120.200 0.222 0.000 2.227 92 E HA 0.390 4.740 4.350 0.001 0.000 0.282 92 E C -0.833 175.939 176.600 0.287 0.000 1.015 92 E CA -0.641 55.863 56.400 0.174 0.000 0.823 92 E CB 0.848 30.617 29.700 0.115 0.000 1.081 92 E HN 0.452 nan 8.360 nan 0.000 0.396 93 I N 3.269 124.023 120.570 0.305 0.000 2.377 93 I HA 0.182 4.353 4.170 0.001 0.000 0.293 93 I C -0.191 176.095 176.117 0.282 0.000 0.987 93 I CA -0.381 61.141 61.300 0.370 0.000 1.185 93 I CB 1.397 39.696 38.000 0.499 0.000 1.341 93 I HN 0.405 nan 8.210 nan 0.000 0.455 94 S N 7.116 122.961 115.700 0.242 0.000 2.498 94 S HA 0.551 5.021 4.470 0.001 0.000 0.317 94 S C -1.620 173.116 174.600 0.227 0.000 1.090 94 S CA -0.413 57.900 58.200 0.188 0.000 1.089 94 S CB 0.810 64.075 63.200 0.109 0.000 0.997 94 S HN 0.523 nan 8.310 nan 0.000 0.470 95 W N 8.118 129.424 121.300 0.010 0.000 2.642 95 W HA 0.396 5.056 4.660 0.000 0.000 0.304 95 W C -3.238 173.240 176.519 -0.069 0.000 1.023 95 W CA -2.450 54.881 57.345 -0.023 0.000 1.290 95 W CB 0.886 30.348 29.460 0.003 0.000 1.190 95 W HN 0.422 nan 8.180 nan 0.000 0.374 96 P HA -0.025 nan 4.420 nan 0.000 0.265 96 P C 1.402 178.677 177.300 -0.042 0.000 1.187 96 P CA 0.425 63.574 63.100 0.081 0.000 0.766 96 P CB 0.917 32.641 31.700 0.042 0.000 0.820 97 L N 1.885 123.032 121.223 -0.126 0.000 2.131 97 L HA -0.166 4.175 4.340 0.001 0.000 0.210 97 L C 1.877 178.562 176.870 -0.308 0.000 1.092 97 L CA 1.610 56.312 54.840 -0.229 0.000 0.759 97 L CB -0.735 41.214 42.059 -0.184 0.000 0.903 97 L HN 0.332 nan 8.230 nan 0.000 0.435 98 E N -0.693 119.344 120.200 -0.272 0.000 2.502 98 E HA -0.078 4.272 4.350 0.001 0.000 0.194 98 E C 1.144 177.303 176.600 -0.735 0.000 1.062 98 E CA 0.215 56.386 56.400 -0.381 0.000 0.867 98 E CB 0.031 29.617 29.700 -0.190 0.000 0.888 98 E HN 0.611 nan 8.360 nan 0.000 0.510 99 Q N -1.095 118.318 119.800 -0.644 0.000 2.157 99 Q HA 0.327 4.667 4.340 0.001 0.000 0.229 99 Q C 1.498 177.244 176.000 -0.424 0.000 0.827 99 Q CA -0.159 55.134 55.803 -0.851 0.000 1.055 99 Q CB 0.681 29.377 28.738 -0.071 0.000 1.157 99 Q HN 0.149 nan 8.270 nan 0.000 0.482 100 R N -0.139 120.013 120.500 -0.580 0.000 2.175 100 R HA 0.164 4.505 4.340 0.001 0.000 0.202 100 R C 1.082 177.286 176.300 -0.160 0.000 1.018 100 R CA 0.679 56.542 56.100 -0.395 0.000 1.029 100 R CB 0.280 30.188 30.300 -0.652 0.000 0.959 100 R HN 0.328 nan 8.270 nan 0.000 0.480 101 G N 0.563 109.225 108.800 -0.231 0.000 2.574 101 G HA2 -0.417 3.543 3.960 0.001 0.000 0.282 101 G HA3 -0.417 3.543 3.960 0.001 0.000 0.282 101 G C 0.810 175.693 174.900 -0.028 0.000 1.257 101 G CA 0.677 45.853 45.100 0.126 0.000 0.956 101 G HN 0.355 nan 8.290 nan 0.000 0.560 102 T N -3.336 111.215 114.554 -0.005 0.000 3.043 102 T HA 0.276 4.626 4.350 0.001 0.000 0.263 102 T C 0.853 175.291 174.700 -0.438 0.000 1.094 102 T CA 1.914 63.904 62.100 -0.183 0.000 1.127 102 T CB 0.015 68.821 68.868 -0.104 0.000 0.905 102 T HN 0.988 nan 8.240 nan 0.000 0.490 103 H N 0.533 119.614 119.070 0.018 0.000 3.162 103 H HA 0.669 5.225 4.556 0.001 0.000 0.309 103 H C -0.956 174.415 175.328 0.071 0.000 1.156 103 H CA -0.526 55.555 56.048 0.056 0.000 1.586 103 H CB 1.137 30.956 29.762 0.096 0.000 1.740 103 H HN 0.395 nan 8.280 nan 0.000 0.525 104 A N 3.067 125.895 122.820 0.013 0.000 2.310 104 A HA 0.669 4.989 4.320 0.001 0.000 0.304 104 A C -1.007 176.526 177.584 -0.085 0.000 1.231 104 A CA -0.626 51.298 52.037 -0.189 0.000 0.799 104 A CB 0.530 18.978 19.000 -0.921 0.000 1.162 104 A HN 0.387 nan 8.150 nan 0.000 0.486 105 V N 2.809 122.867 119.914 0.240 0.000 2.588 105 V HA 0.572 4.692 4.120 0.001 0.000 0.304 105 V C -0.491 175.881 176.094 0.463 0.000 1.042 105 V CA -0.621 61.860 62.300 0.302 0.000 0.877 105 V CB 1.798 33.849 31.823 0.382 0.000 0.996 105 V HN 0.611 nan 8.190 nan 0.000 0.425 106 V N 3.556 123.735 119.914 0.442 0.000 2.487 106 V HA 1.004 5.124 4.120 0.001 0.000 0.298 106 V C 0.555 177.051 176.094 0.670 0.000 1.028 106 V CA 0.629 63.281 62.300 0.586 0.000 0.860 106 V CB 1.082 33.236 31.823 0.552 0.000 0.991 106 V HN 1.163 nan 8.190 nan 0.000 0.427 107 G N 3.502 112.712 108.800 0.684 0.000 2.725 107 G HA2 0.613 4.573 3.960 0.001 0.000 0.098 107 G HA3 0.613 4.573 3.960 0.001 0.000 0.098 107 G C -0.886 174.385 174.900 0.618 0.000 1.188 107 G CA 0.409 45.901 45.100 0.654 0.000 1.237 107 G HN 1.400 nan 8.290 nan 0.000 0.596 108 V N -2.622 117.592 119.914 0.501 0.000 3.159 108 V HA 1.016 5.136 4.120 0.001 0.000 0.308 108 V C -0.431 175.954 176.094 0.485 0.000 1.190 108 V CA -0.251 62.328 62.300 0.465 0.000 1.037 108 V CB 1.291 33.332 31.823 0.362 0.000 1.060 108 V HN 2.403 nan 8.190 nan 0.000 0.437 109 A N 1.103 124.187 122.820 0.439 0.000 2.572 109 A HA 0.912 5.232 4.320 0.001 0.000 0.295 109 A C -0.061 177.783 177.584 0.434 0.000 1.072 109 A CA -0.080 52.216 52.037 0.432 0.000 0.691 109 A CB 1.522 20.684 19.000 0.271 0.000 1.291 109 A HN 2.059 nan 8.150 nan 0.000 0.404 110 T N -0.942 113.870 114.554 0.430 0.000 2.726 110 T HA 0.471 4.822 4.350 0.001 0.000 0.294 110 T C 1.413 176.217 174.700 0.173 0.000 1.013 110 T CA 0.333 62.641 62.100 0.346 0.000 0.996 110 T CB 0.737 69.782 68.868 0.294 0.000 1.016 110 T HN 1.766 nan 8.240 nan 0.000 0.529 111 A N 0.282 123.161 122.820 0.099 0.000 2.125 111 A HA 0.112 4.432 4.320 0.001 0.000 0.219 111 A C 2.227 179.776 177.584 -0.059 0.000 1.156 111 A CA 0.983 52.948 52.037 -0.120 0.000 0.671 111 A CB -0.940 18.013 19.000 -0.078 0.000 0.794 111 A HN 0.805 nan 8.150 nan 0.000 0.459 112 L N -1.111 120.121 121.223 0.015 0.000 2.529 112 L HA 0.203 4.543 4.340 0.001 0.000 0.223 112 L C 1.353 178.222 176.870 -0.001 0.000 1.113 112 L CA -0.025 54.819 54.840 0.006 0.000 0.861 112 L CB -0.425 41.651 42.059 0.027 0.000 1.012 112 L HN 0.349 nan 8.230 nan 0.000 0.461 113 A N 2.101 124.929 122.820 0.014 0.000 2.477 113 A HA 0.321 4.642 4.320 0.001 0.000 0.246 113 A C -2.007 175.565 177.584 -0.020 0.000 1.078 113 A CA -0.888 51.151 52.037 0.005 0.000 0.770 113 A CB -0.559 18.468 19.000 0.044 0.000 1.011 113 A HN -0.015 nan 8.150 nan 0.000 0.494 114 P HA 0.161 nan 4.420 nan 0.000 0.271 114 P C 0.062 177.337 177.300 -0.042 0.000 1.216 114 P CA -0.017 63.060 63.100 -0.039 0.000 0.776 114 P CB 0.737 32.413 31.700 -0.039 0.000 0.881 115 L N 0.552 121.739 121.223 -0.061 0.000 2.616 115 L HA 0.189 4.529 4.340 0.001 0.000 0.229 115 L C 1.119 177.937 176.870 -0.087 0.000 1.110 115 L CA 0.503 55.295 54.840 -0.080 0.000 0.884 115 L CB -0.167 41.827 42.059 -0.109 0.000 1.115 115 L HN 0.394 nan 8.230 nan 0.000 0.481 116 Q N -0.902 118.853 119.800 -0.074 0.000 2.379 116 Q HA 0.527 4.868 4.340 0.001 0.000 0.278 116 Q C -0.915 175.044 176.000 -0.068 0.000 1.068 116 Q CA -0.298 55.461 55.803 -0.074 0.000 0.816 116 Q CB 3.269 31.963 28.738 -0.074 0.000 1.387 116 Q HN -0.125 nan 8.270 nan 0.000 0.413 117 T N -0.315 114.189 114.554 -0.084 0.000 2.864 117 T HA 0.266 4.616 4.350 0.001 0.000 0.299 117 T C -1.506 173.143 174.700 -0.085 0.000 1.166 117 T CA -0.572 61.481 62.100 -0.079 0.000 1.007 117 T CB 1.120 69.917 68.868 -0.118 0.000 1.219 117 T HN 0.719 nan 8.240 nan 0.000 0.506 118 D N 1.442 121.842 120.400 0.000 0.000 2.895 118 D HA 0.243 4.884 4.640 0.001 0.000 0.258 118 D C 0.070 176.388 176.300 0.031 0.000 1.311 118 D CA -0.193 53.798 54.000 -0.014 0.000 0.843 118 D CB -0.696 40.099 40.800 -0.009 0.000 1.055 118 D HN 0.853 nan 8.370 nan 0.000 0.486 119 H N -3.643 115.309 119.070 -0.197 0.000 2.932 119 H HA 0.435 4.991 4.556 0.001 0.000 0.307 119 H C -1.585 173.602 175.328 -0.236 0.000 1.391 119 H CA -1.237 54.636 56.048 -0.293 0.000 1.130 119 H CB 0.143 29.791 29.762 -0.189 0.000 1.836 119 H HN -0.208 nan 8.280 nan 0.000 0.522 120 Y N 0.567 120.804 120.300 -0.105 0.000 2.393 120 Y HA 0.678 5.229 4.550 0.000 0.000 0.338 120 Y C 0.404 175.960 175.900 -0.572 0.000 1.029 120 Y CA 0.246 58.217 58.100 -0.215 0.000 1.239 120 Y CB 0.963 39.436 38.460 0.021 0.000 1.170 120 Y HN 0.916 nan 8.280 nan 0.000 0.515 121 A N 1.413 123.865 122.820 -0.614 0.000 2.599 121 A HA 0.803 5.123 4.320 0.001 0.000 0.290 121 A C -1.115 176.220 177.584 -0.416 0.000 1.101 121 A CA -0.613 50.990 52.037 -0.724 0.000 0.674 121 A CB 0.405 19.095 19.000 -0.516 0.000 1.277 121 A HN 0.823 nan 8.150 nan 0.000 0.419 122 A N 0.709 123.407 122.820 -0.202 0.000 3.037 122 A HA 0.441 4.761 4.320 0.001 0.000 0.272 122 A C 0.990 178.545 177.584 -0.047 0.000 1.723 122 A CA 0.064 52.092 52.037 -0.015 0.000 1.413 122 A CB -1.021 17.875 19.000 -0.173 0.000 1.112 122 A HN 1.666 nan 8.150 nan 0.000 0.606 123 L N 2.156 123.370 121.223 -0.016 0.000 2.017 123 L HA 0.035 4.375 4.340 0.001 0.000 0.208 123 L C 0.904 177.796 176.870 0.036 0.000 1.073 123 L CA 1.490 56.315 54.840 -0.025 0.000 0.745 123 L CB -0.385 41.656 42.059 -0.029 0.000 0.894 123 L HN 0.506 nan 8.230 nan 0.000 0.432 124 L N 0.969 122.267 121.223 0.125 0.000 2.433 124 L HA 0.433 4.774 4.340 0.001 0.000 0.275 124 L C 1.140 178.147 176.870 0.228 0.000 1.128 124 L CA 0.991 55.942 54.840 0.185 0.000 0.875 124 L CB 0.176 42.398 42.059 0.272 0.000 1.171 124 L HN 0.524 nan 8.230 nan 0.000 0.463 125 G N 2.147 111.034 108.800 0.144 0.000 2.175 125 G HA2 -0.303 3.657 3.960 0.001 0.000 0.244 125 G HA3 -0.303 3.657 3.960 0.001 0.000 0.244 125 G C 0.788 175.698 174.900 0.016 0.000 0.982 125 G CA 0.480 45.662 45.100 0.137 0.000 0.641 125 G HN 0.961 nan 8.290 nan 0.000 0.527 126 S N -0.058 115.613 115.700 -0.047 0.000 2.701 126 S HA 0.413 4.883 4.470 0.001 0.000 0.220 126 S C 0.594 175.118 174.600 -0.126 0.000 0.954 126 S CA 0.815 58.953 58.200 -0.103 0.000 0.936 126 S CB -0.344 62.794 63.200 -0.104 0.000 0.777 126 S HN 1.449 nan 8.310 nan 0.000 0.518 127 N N -1.332 117.262 118.700 -0.178 0.000 3.039 127 N HA 0.369 5.109 4.740 0.001 0.000 0.257 127 N C -0.135 175.147 175.510 -0.379 0.000 1.497 127 N CA -0.724 52.199 53.050 -0.212 0.000 0.861 127 N CB 0.298 38.704 38.487 -0.134 0.000 1.479 127 N HN -0.155 nan 8.380 nan 0.000 0.547 128 S N -0.980 114.526 115.700 -0.323 0.000 2.561 128 S HA 0.025 4.495 4.470 0.001 0.000 0.225 128 S C 0.213 174.642 174.600 -0.285 0.000 0.977 128 S CA 0.414 58.401 58.200 -0.355 0.000 0.926 128 S CB -0.300 62.806 63.200 -0.156 0.000 0.769 128 S HN 0.482 nan 8.310 nan 0.000 0.533 129 E N 1.290 121.329 120.200 -0.267 0.000 2.538 129 E HA 0.188 4.538 4.350 0.001 0.000 0.207 129 E C 0.039 176.557 176.600 -0.138 0.000 1.002 129 E CA 0.026 56.349 56.400 -0.128 0.000 0.952 129 E CB 0.590 30.289 29.700 -0.002 0.000 1.031 129 E HN 0.496 nan 8.360 nan 0.000 0.476 130 S N -0.698 114.737 115.700 -0.442 0.000 2.550 130 S HA 0.640 5.110 4.470 0.001 0.000 0.270 130 S C -1.201 173.242 174.600 -0.262 0.000 1.145 130 S CA -0.967 57.183 58.200 -0.084 0.000 0.852 130 S CB 1.512 64.751 63.200 0.065 0.000 1.119 130 S HN 0.144 nan 8.310 nan 0.000 0.465 131 W N 0.859 122.152 121.300 -0.011 0.000 2.884 131 W HA 0.606 5.267 4.660 0.001 0.000 0.336 131 W C -0.073 176.380 176.519 -0.110 0.000 1.038 131 W CA -0.891 56.217 57.345 -0.395 0.000 1.247 131 W CB 2.261 31.148 29.460 -0.955 0.000 1.351 131 W HN 1.210 nan 8.180 nan 0.000 0.446 132 G N 1.269 110.274 108.800 0.341 0.000 2.695 132 G HA2 0.530 4.490 3.960 0.001 0.000 0.290 132 G HA3 0.530 4.490 3.960 0.001 0.000 0.290 132 G C -2.671 172.588 174.900 0.600 0.000 1.410 132 G CA -0.650 44.782 45.100 0.553 0.000 0.844 132 G HN 0.279 nan 8.290 nan 0.000 0.478 133 W N 1.716 123.135 121.300 0.200 0.000 2.376 133 W HA 0.522 5.182 4.660 0.001 0.000 0.312 133 W C -0.729 175.717 176.519 -0.122 0.000 1.060 133 W CA -1.617 55.646 57.345 -0.137 0.000 1.221 133 W CB 1.670 30.788 29.460 -0.569 0.000 1.281 133 W HN 0.386 nan 8.180 nan 0.000 0.456 134 D N 6.386 126.677 120.400 -0.181 0.000 2.359 134 D HA -0.022 4.618 4.640 0.001 0.000 0.250 134 D C 1.499 177.443 176.300 -0.594 0.000 1.264 134 D CA 0.024 53.872 54.000 -0.252 0.000 0.911 134 D CB 0.347 41.044 40.800 -0.171 0.000 1.056 134 D HN 0.607 nan 8.370 nan 0.000 0.499 135 I N 0.996 121.166 120.570 -0.667 0.000 2.830 135 I HA 0.109 4.280 4.170 0.001 0.000 0.263 135 I C 1.614 177.359 176.117 -0.621 0.000 1.230 135 I CA 0.443 61.199 61.300 -0.907 0.000 1.480 135 I CB 0.031 37.568 38.000 -0.771 0.000 1.095 135 I HN 0.272 nan 8.210 nan 0.000 0.455 136 G N 1.335 109.862 108.800 -0.454 0.000 2.408 136 G HA2 -0.012 3.948 3.960 0.001 0.000 0.215 136 G HA3 -0.012 3.948 3.960 0.001 0.000 0.215 136 G C 1.832 176.584 174.900 -0.247 0.000 1.156 136 G CA 0.095 44.994 45.100 -0.334 0.000 0.793 136 G HN 0.391 nan 8.290 nan 0.000 0.535 137 R N -1.022 119.348 120.500 -0.215 0.000 2.394 137 R HA 0.264 4.605 4.340 0.001 0.000 0.220 137 R C 1.519 177.765 176.300 -0.090 0.000 0.887 137 R CA 0.467 56.497 56.100 -0.117 0.000 1.034 137 R CB 0.732 31.010 30.300 -0.037 0.000 1.179 137 R HN 0.323 nan 8.270 nan 0.000 0.561 138 G N 2.265 110.966 108.800 -0.165 0.000 2.143 138 G HA2 -0.313 3.647 3.960 0.001 0.000 0.248 138 G HA3 -0.313 3.647 3.960 0.001 0.000 0.248 138 G C -0.160 174.893 174.900 0.254 0.000 0.991 138 G CA 0.354 45.492 45.100 0.063 0.000 0.689 138 G HN 0.208 nan 8.290 nan 0.000 0.522 139 K N -0.561 119.870 120.400 0.051 0.000 2.118 139 K HA 0.723 5.044 4.320 0.001 0.000 0.254 139 K C 0.389 176.897 176.600 -0.154 0.000 0.961 139 K CA -0.785 55.485 56.287 -0.028 0.000 0.876 139 K CB 1.332 33.773 32.500 -0.099 0.000 1.077 139 K HN 0.132 nan 8.250 nan 0.000 0.440 140 L N 3.302 124.461 121.223 -0.107 0.000 2.282 140 L HA 0.368 4.708 4.340 0.001 0.000 0.288 140 L C -1.132 175.819 176.870 0.134 0.000 1.033 140 L CA -0.843 53.984 54.840 -0.022 0.000 0.807 140 L CB 0.377 42.334 42.059 -0.171 0.000 1.209 140 L HN 0.458 nan 8.230 nan 0.000 0.423 141 Y N 1.716 122.299 120.300 0.471 0.000 2.328 141 Y HA 0.489 5.039 4.550 0.001 0.000 0.336 141 Y C -0.244 175.862 175.900 0.344 0.000 0.960 141 Y CA -1.098 57.202 58.100 0.333 0.000 1.134 141 Y CB 1.130 39.727 38.460 0.229 0.000 1.166 141 Y HN 0.456 nan 8.280 nan 0.000 0.464 142 H N 2.204 121.448 119.070 0.289 0.000 2.966 142 H HA 0.313 4.870 4.556 0.001 0.000 0.347 142 H C -0.606 174.704 175.328 -0.031 0.000 1.048 142 H CA -1.083 54.933 56.048 -0.052 0.000 1.295 142 H CB 0.986 30.672 29.762 -0.127 0.000 1.744 142 H HN 0.698 nan 8.280 nan 0.000 0.513 143 Q N 1.831 121.289 119.800 -0.570 0.000 2.481 143 Q HA -0.187 4.153 4.340 0.001 0.000 0.272 143 Q C -0.653 175.255 176.000 -0.152 0.000 1.157 143 Q CA 1.156 56.718 55.803 -0.401 0.000 0.935 143 Q CB -1.631 26.832 28.738 -0.458 0.000 1.338 143 Q HN 0.460 nan 8.270 nan 0.000 0.494 144 S N -1.084 114.570 115.700 -0.077 0.000 2.429 144 S HA 0.589 5.060 4.470 0.001 0.000 0.302 144 S C 0.623 175.177 174.600 -0.077 0.000 1.115 144 S CA 0.471 58.665 58.200 -0.010 0.000 1.095 144 S CB 1.330 64.603 63.200 0.122 0.000 0.987 144 S HN 0.418 nan 8.310 nan 0.000 0.474 145 K N 4.018 124.389 120.400 -0.048 0.000 2.313 145 K HA 0.541 4.862 4.320 0.001 0.000 0.215 145 K C 1.130 177.710 176.600 -0.032 0.000 1.109 145 K CA 0.605 56.861 56.287 -0.050 0.000 0.895 145 K CB -1.219 31.260 32.500 -0.034 0.000 1.234 145 K HN 0.788 nan 8.250 nan 0.000 0.463 146 G N 1.387 110.185 108.800 -0.003 0.000 2.510 146 G HA2 0.514 4.475 3.960 0.001 0.000 0.280 146 G HA3 0.514 4.475 3.960 0.001 0.000 0.280 146 G C -1.966 172.956 174.900 0.038 0.000 1.386 146 G CA -0.246 44.864 45.100 0.015 0.000 1.047 146 G HN 0.437 nan 8.290 nan 0.000 0.527 147 P HA 0.380 nan 4.420 nan 0.000 0.272 147 P C 0.437 177.787 177.300 0.083 0.000 1.240 147 P CA 0.845 63.989 63.100 0.073 0.000 0.791 147 P CB 1.151 32.887 31.700 0.060 0.000 0.978 148 G N -1.105 107.757 108.800 0.104 0.000 2.192 148 G HA2 0.006 3.966 3.960 0.001 0.000 0.193 148 G HA3 0.006 3.966 3.960 0.001 0.000 0.193 148 G C 0.354 175.329 174.900 0.124 0.000 0.999 148 G CA 0.037 45.196 45.100 0.098 0.000 0.659 148 G HN 0.835 nan 8.290 nan 0.000 0.503 149 A N 1.348 124.277 122.820 0.181 0.000 2.520 149 A HA 0.576 4.896 4.320 0.001 0.000 0.235 149 A C -0.910 176.763 177.584 0.147 0.000 1.065 149 A CA 0.099 52.268 52.037 0.219 0.000 0.764 149 A CB 0.001 19.234 19.000 0.388 0.000 1.002 149 A HN 0.287 nan 8.150 nan 0.000 0.502 150 P HA 0.127 nan 4.420 nan 0.000 0.274 150 P C -0.595 176.746 177.300 0.069 0.000 1.237 150 P CA -0.298 62.847 63.100 0.075 0.000 0.793 150 P CB 0.503 32.233 31.700 0.051 0.000 0.977 151 Q N 0.868 120.708 119.800 0.067 0.000 2.259 151 Q HA 0.289 4.629 4.340 0.001 0.000 0.249 151 Q C -1.589 174.473 176.000 0.103 0.000 0.914 151 Q CA -0.450 55.407 55.803 0.089 0.000 0.904 151 Q CB 0.498 29.274 28.738 0.064 0.000 1.213 151 Q HN 0.494 nan 8.270 nan 0.000 0.428 152 Y N 4.915 125.198 120.300 -0.029 0.000 2.457 152 Y HA 0.526 5.077 4.550 0.000 0.000 0.343 152 Y C -2.652 173.190 175.900 -0.098 0.000 0.994 152 Y CA -2.207 55.774 58.100 -0.198 0.000 1.031 152 Y CB 1.939 40.078 38.460 -0.534 0.000 1.246 152 Y HN 0.549 nan 8.280 nan 0.000 0.449 153 P HA 0.350 nan 4.420 nan 0.000 0.276 153 P C -0.870 176.244 177.300 -0.311 0.000 1.261 153 P CA -0.232 62.257 63.100 -1.019 0.000 0.800 153 P CB 1.231 32.377 31.700 -0.924 0.000 1.066 154 A N 0.136 122.844 122.820 -0.187 0.000 2.310 154 A HA 0.506 4.827 4.320 0.001 0.000 0.260 154 A C 1.296 178.866 177.584 -0.022 0.000 1.112 154 A CA 0.291 52.293 52.037 -0.057 0.000 0.804 154 A CB -1.356 17.626 19.000 -0.031 0.000 1.081 154 A HN 0.853 nan 8.150 nan 0.000 0.499 155 G N -1.459 107.316 108.800 -0.041 0.000 2.153 155 G HA2 -0.225 3.735 3.960 0.001 0.000 0.252 155 G HA3 -0.225 3.735 3.960 0.001 0.000 0.252 155 G C 0.612 175.482 174.900 -0.050 0.000 0.994 155 G CA 1.580 46.636 45.100 -0.073 0.000 0.698 155 G HN 2.034 nan 8.290 nan 0.000 0.521 156 T N -3.813 110.728 114.554 -0.021 0.000 3.054 156 T HA 0.400 4.750 4.350 0.001 0.000 0.255 156 T C 0.994 175.686 174.700 -0.013 0.000 1.035 156 T CA 1.182 63.277 62.100 -0.009 0.000 0.941 156 T CB 0.399 69.268 68.868 0.002 0.000 1.026 156 T HN 1.331 nan 8.240 nan 0.000 0.533 157 Q N -0.078 119.711 119.800 -0.018 0.000 2.475 157 Q HA -0.153 4.188 4.340 0.001 0.000 0.280 157 Q C 1.587 177.583 176.000 -0.006 0.000 1.234 157 Q CA 1.209 57.003 55.803 -0.014 0.000 0.873 157 Q CB -2.519 26.210 28.738 -0.016 0.000 1.256 157 Q HN 1.977 nan 8.270 nan 0.000 0.475 158 G N -2.342 106.456 108.800 -0.002 0.000 2.199 158 G HA2 -0.314 3.646 3.960 0.001 0.000 0.254 158 G HA3 -0.314 3.646 3.960 0.001 0.000 0.254 158 G C -0.060 174.844 174.900 0.005 0.000 0.982 158 G CA 0.520 45.622 45.100 0.004 0.000 0.632 158 G HN 0.932 nan 8.290 nan 0.000 0.529 159 E N 0.471 120.672 120.200 0.001 0.000 2.316 159 E HA 0.469 4.819 4.350 0.001 0.000 0.275 159 E C 0.547 177.150 176.600 0.004 0.000 1.029 159 E CA 0.039 56.439 56.400 0.000 0.000 0.871 159 E CB 1.065 30.763 29.700 -0.003 0.000 1.022 159 E HN 0.569 nan 8.360 nan 0.000 0.418 160 Q N 2.631 122.432 119.800 0.002 0.000 2.332 160 Q HA 0.200 4.541 4.340 0.001 0.000 0.263 160 Q C -0.681 175.319 176.000 -0.001 0.000 0.979 160 Q CA -0.453 55.353 55.803 0.005 0.000 0.885 160 Q CB 0.658 29.388 28.738 -0.014 0.000 1.218 160 Q HN 0.471 nan 8.270 nan 0.000 0.405 161 L N 4.080 125.314 121.223 0.018 0.000 2.264 161 L HA 0.300 4.640 4.340 0.001 0.000 0.289 161 L C -0.845 176.009 176.870 -0.027 0.000 1.044 161 L CA 0.152 54.999 54.840 0.011 0.000 0.807 161 L CB 1.330 43.414 42.059 0.042 0.000 1.192 161 L HN 0.638 nan 8.230 nan 0.000 0.425 162 E N 3.579 123.745 120.200 -0.057 0.000 2.360 162 E HA 0.247 4.597 4.350 0.001 0.000 0.269 162 E C -0.857 175.670 176.600 -0.121 0.000 1.022 162 E CA -0.325 56.010 56.400 -0.108 0.000 0.887 162 E CB 1.169 30.813 29.700 -0.093 0.000 0.990 162 E HN 0.433 nan 8.360 nan 0.000 0.426 163 V N 5.885 125.673 119.914 -0.209 0.000 2.370 163 V HA 0.226 4.346 4.120 0.001 0.000 0.279 163 V C -1.511 174.485 176.094 -0.163 0.000 1.029 163 V CA -1.514 60.655 62.300 -0.218 0.000 0.870 163 V CB 0.814 32.373 31.823 -0.440 0.000 0.984 163 V HN 0.686 nan 8.190 nan 0.000 0.451 164 P HA 0.160 nan 4.420 nan 0.000 0.286 164 P C 0.869 178.137 177.300 -0.052 0.000 1.293 164 P CA -0.315 62.746 63.100 -0.066 0.000 0.770 164 P CB 1.199 32.881 31.700 -0.029 0.000 1.206 165 E N -0.289 119.895 120.200 -0.027 0.000 2.097 165 E HA -0.183 4.168 4.350 0.001 0.000 0.196 165 E C 0.226 176.864 176.600 0.064 0.000 1.000 165 E CA 1.111 57.518 56.400 0.012 0.000 0.804 165 E CB 0.102 29.812 29.700 0.016 0.000 0.740 165 E HN 0.309 nan 8.360 nan 0.000 0.454 166 R N 0.450 120.985 120.500 0.058 0.000 2.445 166 R HA 0.485 4.825 4.340 0.001 0.000 0.308 166 R C -0.630 175.728 176.300 0.096 0.000 0.961 166 R CA -0.569 55.586 56.100 0.091 0.000 0.862 166 R CB 1.565 31.908 30.300 0.073 0.000 1.144 166 R HN 0.118 nan 8.270 nan 0.000 0.447 167 L N -0.238 121.071 121.223 0.143 0.000 2.376 167 L HA 0.689 5.030 4.340 0.001 0.000 0.258 167 L C -1.458 175.515 176.870 0.171 0.000 1.013 167 L CA -1.371 53.572 54.840 0.172 0.000 0.822 167 L CB 1.583 43.779 42.059 0.228 0.000 1.388 167 L HN 0.363 nan 8.230 nan 0.000 0.413 168 L N 2.122 123.432 121.223 0.144 0.000 2.309 168 L HA 0.728 5.068 4.340 0.001 0.000 0.282 168 L C -0.782 176.083 176.870 -0.009 0.000 1.036 168 L CA -0.217 54.642 54.840 0.032 0.000 0.806 168 L CB 1.868 43.927 42.059 -0.000 0.000 1.220 168 L HN 0.524 nan 8.230 nan 0.000 0.429 169 V N 5.422 125.129 119.914 -0.344 0.000 2.417 169 V HA 0.545 4.665 4.120 0.001 0.000 0.291 169 V C -0.633 174.922 176.094 -0.900 0.000 1.024 169 V CA -0.679 61.233 62.300 -0.647 0.000 0.861 169 V CB 1.746 33.056 31.823 -0.855 0.000 0.985 169 V HN 0.479 nan 8.190 nan 0.000 0.436 170 V N 6.203 125.738 119.914 -0.632 0.000 2.380 170 V HA 0.426 4.546 4.120 0.001 0.000 0.286 170 V C -0.663 175.244 176.094 -0.311 0.000 1.015 170 V CA -0.436 61.621 62.300 -0.405 0.000 0.834 170 V CB 1.632 33.365 31.823 -0.151 0.000 1.009 170 V HN 0.670 nan 8.190 nan 0.000 0.428 171 L N 4.457 125.543 121.223 -0.228 0.000 2.276 171 L HA 0.653 4.994 4.340 0.001 0.000 0.286 171 L C -0.422 176.444 176.870 -0.007 0.000 1.024 171 L CA 0.139 54.950 54.840 -0.048 0.000 0.826 171 L CB 1.344 43.507 42.059 0.174 0.000 1.211 171 L HN 0.636 nan 8.230 nan 0.000 0.422 172 D N 5.329 125.704 120.400 -0.041 0.000 2.473 172 D HA 0.176 4.816 4.640 0.001 0.000 0.226 172 D C 0.594 176.886 176.300 -0.014 0.000 1.089 172 D CA -0.319 53.654 54.000 -0.044 0.000 0.883 172 D CB 0.884 41.638 40.800 -0.076 0.000 1.029 172 D HN 0.451 nan 8.370 nan 0.000 0.517 173 M N 1.909 121.528 119.600 0.031 0.000 2.618 173 M HA 0.031 4.511 4.480 0.001 0.000 0.240 173 M C 1.142 177.449 176.300 0.012 0.000 1.123 173 M CA 0.410 55.729 55.300 0.032 0.000 1.060 173 M CB -0.078 32.576 32.600 0.091 0.000 1.535 173 M HN 0.362 nan 8.290 nan 0.000 0.507 174 E N 0.541 120.739 120.200 -0.003 0.000 2.086 174 E HA -0.063 4.287 4.350 0.001 0.000 0.190 174 E C 1.610 178.201 176.600 -0.014 0.000 0.975 174 E CA 0.888 57.282 56.400 -0.010 0.000 0.813 174 E CB 0.109 29.795 29.700 -0.023 0.000 0.768 174 E HN 0.436 nan 8.360 nan 0.000 0.457 175 E N -0.243 119.945 120.200 -0.021 0.000 2.400 175 E HA 0.086 4.436 4.350 0.001 0.000 0.195 175 E C 0.687 177.277 176.600 -0.016 0.000 1.012 175 E CA 0.576 56.966 56.400 -0.017 0.000 0.875 175 E CB 0.470 30.158 29.700 -0.020 0.000 0.859 175 E HN 0.292 nan 8.360 nan 0.000 0.498 176 G N 2.729 111.513 108.800 -0.026 0.000 2.289 176 G HA2 -0.243 3.717 3.960 0.001 0.000 0.280 176 G HA3 -0.243 3.717 3.960 0.001 0.000 0.280 176 G C 0.268 175.132 174.900 -0.060 0.000 1.089 176 G CA 0.764 45.836 45.100 -0.047 0.000 0.939 176 G HN 0.321 nan 8.290 nan 0.000 0.499 177 T N -2.789 111.733 114.554 -0.053 0.000 2.907 177 T HA 0.781 5.132 4.350 0.001 0.000 0.292 177 T C -0.635 174.027 174.700 -0.065 0.000 1.043 177 T CA -0.979 61.097 62.100 -0.040 0.000 1.003 177 T CB 2.718 71.588 68.868 0.005 0.000 1.084 177 T HN 1.339 nan 8.240 nan 0.000 0.483 178 L N 1.376 122.568 121.223 -0.052 0.000 2.362 178 L HA 0.912 5.252 4.340 0.001 0.000 0.275 178 L C -0.073 176.688 176.870 -0.182 0.000 0.998 178 L CA 0.071 54.841 54.840 -0.116 0.000 0.820 178 L CB 1.420 43.439 42.059 -0.066 0.000 1.270 178 L HN 1.212 nan 8.230 nan 0.000 0.415 179 G N 2.477 111.072 108.800 -0.342 0.000 2.727 179 G HA2 0.622 4.582 3.960 0.001 0.000 0.289 179 G HA3 0.622 4.582 3.960 0.001 0.000 0.289 179 G C -2.123 172.387 174.900 -0.651 0.000 1.418 179 G CA -0.454 44.408 45.100 -0.396 0.000 0.818 179 G HN 0.439 nan 8.290 nan 0.000 0.486 180 Y N -1.208 118.979 120.300 -0.189 0.000 2.609 180 Y HA 0.751 5.301 4.550 0.001 0.000 0.342 180 Y C 0.285 176.124 175.900 -0.102 0.000 1.058 180 Y CA -0.709 57.341 58.100 -0.083 0.000 1.055 180 Y CB 2.639 41.075 38.460 -0.039 0.000 1.292 180 Y HN 0.849 nan 8.280 nan 0.000 0.476 181 A N 1.806 124.730 122.820 0.173 0.000 2.449 181 A HA 0.867 5.187 4.320 0.001 0.000 0.302 181 A C -1.573 176.080 177.584 0.116 0.000 1.048 181 A CA -0.616 51.479 52.037 0.097 0.000 0.708 181 A CB 1.004 20.076 19.000 0.119 0.000 1.274 181 A HN 0.674 nan 8.150 nan 0.000 0.410 182 I N 1.229 121.835 120.570 0.059 0.000 2.465 182 I HA 0.529 4.699 4.170 0.001 0.000 0.291 182 I C 1.189 177.324 176.117 0.029 0.000 1.014 182 I CA -0.056 61.280 61.300 0.060 0.000 1.093 182 I CB 1.992 40.026 38.000 0.058 0.000 1.267 182 I HN 1.161 nan 8.210 nan 0.000 0.431 183 G N 4.113 112.932 108.800 0.031 0.000 2.283 183 G HA2 -0.155 3.805 3.960 0.001 0.000 0.280 183 G HA3 -0.155 3.805 3.960 0.001 0.000 0.280 183 G C 0.985 175.897 174.900 0.019 0.000 1.029 183 G CA 0.726 45.839 45.100 0.021 0.000 0.840 183 G HN 1.579 nan 8.290 nan 0.000 0.505 184 G N -2.738 106.077 108.800 0.024 0.000 2.179 184 G HA2 -0.088 3.873 3.960 0.001 0.000 0.260 184 G HA3 -0.088 3.873 3.960 0.001 0.000 0.260 184 G C 0.311 175.231 174.900 0.033 0.000 0.977 184 G CA 0.864 45.976 45.100 0.021 0.000 0.641 184 G HN 1.649 nan 8.290 nan 0.000 0.533 185 T N 0.809 115.382 114.554 0.031 0.000 2.756 185 T HA 0.473 4.823 4.350 0.001 0.000 0.290 185 T C -0.422 174.288 174.700 0.017 0.000 0.985 185 T CA -0.390 61.730 62.100 0.033 0.000 0.955 185 T CB 1.308 70.181 68.868 0.007 0.000 0.930 185 T HN 0.335 nan 8.240 nan 0.000 0.451 186 Y N 3.678 123.932 120.300 -0.075 0.000 2.425 186 Y HA 0.241 4.792 4.550 0.001 0.000 0.331 186 Y C 0.574 176.345 175.900 -0.215 0.000 1.157 186 Y CA -0.611 57.430 58.100 -0.100 0.000 1.372 186 Y CB 0.399 38.823 38.460 -0.060 0.000 1.253 186 Y HN 0.614 nan 8.280 nan 0.000 0.536 187 L N 5.750 126.483 121.223 -0.818 0.000 2.700 187 L HA 0.366 4.706 4.340 0.001 0.000 0.234 187 L C 0.848 177.254 176.870 -0.773 0.000 1.156 187 L CA 0.308 54.544 54.840 -1.007 0.000 0.946 187 L CB -0.691 40.827 42.059 -0.902 0.000 1.216 187 L HN 1.012 nan 8.230 nan 0.000 0.493 188 G N 1.015 109.307 108.800 -0.847 0.000 2.707 188 G HA2 -0.138 3.822 3.960 0.001 0.000 0.686 188 G HA3 -0.138 3.822 3.960 0.001 0.000 0.686 188 G C -3.003 171.735 174.900 -0.269 0.000 1.315 188 G CA -1.166 43.718 45.100 -0.361 0.000 0.832 188 G HN -0.074 nan 8.290 nan 0.000 0.573 189 P HA 0.444 nan 4.420 nan 0.000 0.271 189 P C 0.677 177.942 177.300 -0.058 0.000 1.220 189 P CA 0.759 63.871 63.100 0.020 0.000 0.768 189 P CB 1.332 33.072 31.700 0.066 0.000 0.848 190 A N 3.522 126.178 122.820 -0.273 0.000 1.924 190 A HA 0.236 4.556 4.320 0.001 0.000 0.211 190 A C 0.350 177.518 177.584 -0.693 0.000 1.198 190 A CA 0.928 52.548 52.037 -0.695 0.000 0.657 190 A CB -0.311 17.975 19.000 -1.190 0.000 0.852 190 A HN 0.488 nan 8.150 nan 0.000 0.454 191 F N -0.528 119.363 119.950 -0.099 0.000 2.551 191 F HA 0.625 5.152 4.527 0.000 0.000 0.316 191 F C 0.392 176.151 175.800 -0.068 0.000 1.089 191 F CA -0.947 57.034 58.000 -0.032 0.000 0.915 191 F CB 1.821 40.816 39.000 -0.007 0.000 1.186 191 F HN 0.287 nan 8.300 nan 0.000 0.456 192 R N -0.278 120.314 120.500 0.154 0.000 2.960 192 R HA 0.869 5.210 4.340 0.001 0.000 0.249 192 R C 0.294 176.627 176.300 0.055 0.000 1.192 192 R CA -0.720 55.419 56.100 0.066 0.000 1.035 192 R CB 1.171 31.508 30.300 0.061 0.000 1.234 192 R HN 0.951 nan 8.270 nan 0.000 0.493 193 G N -0.068 108.750 108.800 0.029 0.000 2.160 193 G HA2 -0.215 3.746 3.960 0.001 0.000 0.244 193 G HA3 -0.215 3.746 3.960 0.001 0.000 0.244 193 G C 0.251 175.145 174.900 -0.010 0.000 1.022 193 G CA 0.409 45.534 45.100 0.042 0.000 0.741 193 G HN 0.432 nan 8.290 nan 0.000 0.508 194 L N -0.831 120.332 121.223 -0.101 0.000 2.529 194 L HA 0.220 4.561 4.340 0.001 0.000 0.223 194 L C 1.750 178.553 176.870 -0.111 0.000 1.113 194 L CA 0.133 54.847 54.840 -0.211 0.000 0.861 194 L CB -0.093 41.751 42.059 -0.359 0.000 1.012 194 L HN 0.160 nan 8.230 nan 0.000 0.461 195 K N 0.630 121.000 120.400 -0.050 0.000 2.469 195 K HA 0.179 4.499 4.320 0.001 0.000 0.274 195 K C 1.161 177.758 176.600 -0.004 0.000 0.983 195 K CA 0.820 57.095 56.287 -0.021 0.000 0.974 195 K CB 0.395 32.893 32.500 -0.004 0.000 0.913 195 K HN 0.208 nan 8.250 nan 0.000 0.493 196 G N 1.956 110.757 108.800 0.002 0.000 2.199 196 G HA2 -0.288 3.673 3.960 0.001 0.000 0.254 196 G HA3 -0.288 3.673 3.960 0.001 0.000 0.254 196 G C 0.021 174.931 174.900 0.018 0.000 0.982 196 G CA 0.058 45.167 45.100 0.015 0.000 0.632 196 G HN 0.574 nan 8.290 nan 0.000 0.529 197 R N -0.151 120.348 120.500 -0.000 0.000 2.691 197 R HA 0.689 5.029 4.340 0.001 0.000 0.259 197 R C -0.619 175.668 176.300 -0.021 0.000 1.048 197 R CA -0.243 55.862 56.100 0.007 0.000 1.086 197 R CB 1.031 31.326 30.300 -0.008 0.000 1.166 197 R HN 0.098 nan 8.270 nan 0.000 0.526 198 T N 2.130 116.676 114.554 -0.012 0.000 2.791 198 T HA 0.440 4.790 4.350 0.001 0.000 0.288 198 T C -0.639 173.994 174.700 -0.111 0.000 0.999 198 T CA -0.587 61.455 62.100 -0.097 0.000 0.952 198 T CB 0.432 69.251 68.868 -0.081 0.000 0.938 198 T HN 0.175 nan 8.240 nan 0.000 0.444 199 L N 3.606 124.692 121.223 -0.228 0.000 2.365 199 L HA 0.597 4.938 4.340 0.001 0.000 0.273 199 L C -1.130 175.552 176.870 -0.313 0.000 1.000 199 L CA -1.160 53.617 54.840 -0.106 0.000 0.819 199 L CB 1.676 43.703 42.059 -0.054 0.000 1.284 199 L HN 0.617 nan 8.230 nan 0.000 0.418 200 Y N 2.026 122.291 120.300 -0.059 0.000 2.409 200 Y HA 0.408 4.959 4.550 0.001 0.000 0.339 200 Y C -2.106 173.786 175.900 -0.014 0.000 1.033 200 Y CA -2.576 55.427 58.100 -0.162 0.000 1.094 200 Y CB 1.333 39.726 38.460 -0.112 0.000 1.210 200 Y HN 0.374 nan 8.280 nan 0.000 0.456 201 P HA 0.137 nan 4.420 nan 0.000 0.265 201 P C -1.035 176.487 177.300 0.371 0.000 1.187 201 P CA 0.413 63.490 63.100 -0.039 0.000 0.766 201 P CB 0.563 31.772 31.700 -0.819 0.000 0.820 202 A N 2.190 125.353 122.820 0.573 0.000 2.574 202 A HA 0.704 5.024 4.320 0.001 0.000 0.297 202 A C -0.861 177.066 177.584 0.573 0.000 1.062 202 A CA -0.517 51.844 52.037 0.540 0.000 0.686 202 A CB 1.401 20.626 19.000 0.374 0.000 1.285 202 A HN 0.394 nan 8.150 nan 0.000 0.403 203 V N -0.936 119.214 119.914 0.394 0.000 3.078 203 V HA 0.985 5.106 4.120 0.001 0.000 0.311 203 V C -0.316 175.926 176.094 0.248 0.000 1.138 203 V CA -0.188 62.350 62.300 0.397 0.000 1.007 203 V CB 1.645 33.707 31.823 0.399 0.000 1.045 203 V HN 1.809 nan 8.190 nan 0.000 0.432 204 S N 1.236 117.137 115.700 0.334 0.000 2.521 204 S HA 0.980 5.451 4.470 0.001 0.000 0.295 204 S C -0.418 174.424 174.600 0.404 0.000 1.098 204 S CA -0.084 58.264 58.200 0.246 0.000 0.999 204 S CB 1.508 64.818 63.200 0.185 0.000 1.034 204 S HN 2.375 nan 8.310 nan 0.000 0.483 205 A N 1.498 124.507 122.820 0.316 0.000 2.475 205 A HA 0.795 5.115 4.320 0.001 0.000 0.301 205 A C 0.308 178.082 177.584 0.316 0.000 1.059 205 A CA -0.430 51.877 52.037 0.450 0.000 0.710 205 A CB 1.470 20.701 19.000 0.384 0.000 1.288 205 A HN 1.852 nan 8.150 nan 0.000 0.408 206 V N -2.584 117.549 119.914 0.365 0.000 3.451 206 V HA 0.334 4.455 4.120 0.001 0.000 0.288 206 V C 0.286 176.531 176.094 0.252 0.000 1.502 206 V CA -0.268 62.201 62.300 0.281 0.000 1.026 206 V CB -0.479 31.467 31.823 0.205 0.000 0.840 206 V HN 0.811 nan 8.190 nan 0.000 0.437 207 W N 2.491 123.881 121.300 0.150 0.000 2.351 207 W HA 0.669 5.329 4.660 0.001 0.000 0.311 207 W C 0.521 177.107 176.519 0.111 0.000 1.168 207 W CA -0.006 57.404 57.345 0.108 0.000 1.200 207 W CB 1.736 31.295 29.460 0.166 0.000 1.221 207 W HN 0.332 nan 8.180 nan 0.000 0.519 208 G N 4.360 112.897 108.800 -0.439 0.000 2.299 208 G HA2 0.073 4.033 3.960 0.001 0.000 0.256 208 G HA3 0.073 4.033 3.960 0.001 0.000 0.256 208 G C 0.199 175.002 174.900 -0.162 0.000 1.259 208 G CA 0.193 45.120 45.100 -0.289 0.000 0.943 208 G HN 0.747 nan 8.290 nan 0.000 0.479 209 Q N -1.005 118.820 119.800 0.042 0.000 2.460 209 Q HA -0.250 4.090 4.340 0.001 0.000 0.248 209 Q C 1.132 177.287 176.000 0.259 0.000 0.847 209 Q CA 0.671 56.554 55.803 0.133 0.000 1.214 209 Q CB -2.809 25.988 28.738 0.098 0.000 1.523 209 Q HN 1.038 nan 8.270 nan 0.000 0.602 210 C N -0.178 119.348 119.300 0.377 0.000 2.679 210 C HA 0.366 4.826 4.460 0.001 0.000 0.417 210 C C 0.594 175.638 174.990 0.089 0.000 1.302 210 C CA -0.362 58.855 59.018 0.332 0.000 1.973 210 C CB 0.460 28.430 27.740 0.383 0.000 2.715 210 C HN 0.314 nan 8.230 nan 0.000 0.628 211 Q N 1.923 121.704 119.800 -0.032 0.000 2.357 211 Q HA 0.594 4.934 4.340 0.001 0.000 0.266 211 Q C -1.131 174.654 176.000 -0.357 0.000 1.021 211 Q CA -0.421 55.305 55.803 -0.128 0.000 0.784 211 Q CB 2.078 30.784 28.738 -0.054 0.000 1.243 211 Q HN 0.728 nan 8.270 nan 0.000 0.465 212 V N 3.136 122.618 119.914 -0.719 0.000 2.357 212 V HA 0.410 4.531 4.120 0.001 0.000 0.284 212 V C -0.113 175.868 176.094 -0.188 0.000 1.018 212 V CA -0.703 61.139 62.300 -0.764 0.000 0.841 212 V CB 1.375 32.334 31.823 -1.440 0.000 0.991 212 V HN 0.625 nan 8.190 nan 0.000 0.437 213 R N 4.578 125.117 120.500 0.066 0.000 2.428 213 R HA 0.723 5.063 4.340 0.001 0.000 0.294 213 R C -1.103 175.340 176.300 0.238 0.000 1.000 213 R CA -0.554 55.678 56.100 0.220 0.000 0.960 213 R CB 1.457 31.819 30.300 0.104 0.000 1.076 213 R HN 0.758 nan 8.270 nan 0.000 0.475 214 I N 3.446 124.068 120.570 0.086 0.000 2.436 214 I HA 0.383 4.554 4.170 0.001 0.000 0.289 214 I C -1.057 175.063 176.117 0.004 0.000 1.010 214 I CA -0.916 60.342 61.300 -0.070 0.000 1.098 214 I CB 1.251 38.810 38.000 -0.735 0.000 1.266 214 I HN 0.682 nan 8.210 nan 0.000 0.434 215 R N 6.633 127.207 120.500 0.124 0.000 2.352 215 R HA 0.249 4.590 4.340 0.001 0.000 0.304 215 R C -1.736 174.683 176.300 0.198 0.000 1.104 215 R CA -0.595 55.584 56.100 0.132 0.000 0.991 215 R CB 0.755 31.118 30.300 0.104 0.000 1.140 215 R HN 0.657 nan 8.270 nan 0.000 0.540 216 Y N 4.562 124.898 120.300 0.060 0.000 2.526 216 Y HA 0.065 4.615 4.550 0.000 0.000 0.330 216 Y C 0.196 176.107 175.900 0.018 0.000 1.156 216 Y CA 0.387 58.528 58.100 0.067 0.000 1.419 216 Y CB 0.788 39.226 38.460 -0.037 0.000 1.250 216 Y HN 0.653 nan 8.280 nan 0.000 0.540 217 L N 5.253 126.130 121.223 -0.577 0.000 2.664 217 L HA 0.431 4.771 4.340 0.001 0.000 0.233 217 L C 0.866 177.411 176.870 -0.541 0.000 1.113 217 L CA 0.448 55.043 54.840 -0.408 0.000 0.896 217 L CB -0.177 41.734 42.059 -0.246 0.000 1.163 217 L HN 0.951 nan 8.230 nan 0.000 0.497 218 G N 0.711 108.853 108.800 -1.096 0.000 2.355 218 G HA2 -0.056 3.904 3.960 0.001 0.000 0.619 218 G HA3 -0.056 3.904 3.960 0.001 0.000 0.619 218 G C -1.004 173.533 174.900 -0.605 0.000 1.337 218 G CA -0.567 44.152 45.100 -0.636 0.000 0.993 218 G HN 0.131 nan 8.290 nan 0.000 0.599 219 E N 0.000 119.971 120.200 -0.382 0.000 2.725 219 E HA 0.000 4.350 4.350 0.001 0.000 0.291 219 E CA 0.000 56.275 56.400 -0.209 0.000 0.976 219 E CB 0.000 29.562 29.700 -0.230 0.000 0.812 219 E HN 0.000 nan 8.360 nan 0.000 0.440