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 1qzh_1_A DATA FIRST_RESID 5 DATA SEQUENCE VIDSLQLNEL LNAGEYKIGE LTFQSIRSSQ ELQKKNTIVN LFGIVKDFTP DATA SEQUENCE SRQSLHGTKD WVTTVYLWDP TCDTSSIGLQ IHLFSKQGND LPVIKQVGQP DATA SEQUENCE LLLHQITLRS YRDRTQGLSK DQFRYALWPD FSSNSKDTLC PQPMPRLMKT DATA SEQUENCE GDKEEQFALL LNKIWDEQTN 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.094 176.094 -0.000 0.000 1.182 5 V CA 0.000 62.301 62.300 0.003 0.000 1.235 5 V CB 0.000 31.825 31.823 0.004 0.000 1.184 6 I N -1.043 119.528 120.570 0.002 0.000 2.460 6 I HA 0.948 5.119 4.170 0.001 0.000 0.298 6 I C 0.035 176.134 176.117 -0.030 0.000 0.989 6 I CA -0.679 60.620 61.300 -0.001 0.000 1.173 6 I CB 1.737 39.753 38.000 0.027 0.000 1.338 6 I HN 0.409 nan 8.210 nan 0.000 0.456 7 D N 3.310 123.689 120.400 -0.035 0.000 2.539 7 D HA 0.154 4.795 4.640 0.001 0.000 0.280 7 D C 1.105 177.363 176.300 -0.070 0.000 1.208 7 D CA -0.190 53.778 54.000 -0.054 0.000 1.088 7 D CB 0.624 41.399 40.800 -0.042 0.000 1.149 7 D HN 0.636 nan 8.370 nan 0.000 0.596 8 S N -1.151 114.505 115.700 -0.073 0.000 2.474 8 S HA -0.146 4.325 4.470 0.001 0.000 0.235 8 S C 1.739 176.298 174.600 -0.068 0.000 0.997 8 S CA 0.452 58.603 58.200 -0.081 0.000 0.949 8 S CB -0.442 62.718 63.200 -0.066 0.000 0.766 8 S HN 0.431 nan 8.310 nan 0.000 0.517 9 L N 1.087 122.280 121.223 -0.051 0.000 2.202 9 L HA 0.256 4.597 4.340 0.001 0.000 0.205 9 L C 2.501 179.347 176.870 -0.041 0.000 1.083 9 L CA 1.415 56.230 54.840 -0.041 0.000 0.790 9 L CB -0.761 41.280 42.059 -0.029 0.000 0.942 9 L HN 0.235 nan 8.230 nan 0.000 0.452 10 Q N -0.585 119.194 119.800 -0.036 0.000 2.119 10 Q HA -0.190 4.151 4.340 0.001 0.000 0.201 10 Q C 2.273 178.252 176.000 -0.034 0.000 0.972 10 Q CA 1.758 57.547 55.803 -0.023 0.000 0.847 10 Q CB -0.228 28.506 28.738 -0.007 0.000 0.903 10 Q HN 0.575 nan 8.270 nan 0.000 0.433 11 L N 0.973 122.160 121.223 -0.060 0.000 2.012 11 L HA -0.244 4.097 4.340 0.001 0.000 0.210 11 L C 1.822 178.617 176.870 -0.126 0.000 1.073 11 L CA 1.289 56.072 54.840 -0.096 0.000 0.748 11 L CB -0.212 41.724 42.059 -0.205 0.000 0.891 11 L HN 0.255 nan 8.230 nan 0.000 0.431 12 N N 0.021 118.657 118.700 -0.107 0.000 2.120 12 N HA -0.209 4.532 4.740 0.001 0.000 0.188 12 N C 1.593 177.055 175.510 -0.079 0.000 1.024 12 N CA 1.715 54.707 53.050 -0.097 0.000 0.852 12 N CB -0.259 38.186 38.487 -0.069 0.000 1.003 12 N HN 0.530 nan 8.380 nan 0.000 0.424 13 E N 1.252 121.419 120.200 -0.056 0.000 2.033 13 E HA -0.180 4.171 4.350 0.001 0.000 0.199 13 E C 2.211 178.788 176.600 -0.039 0.000 1.011 13 E CA 1.014 57.393 56.400 -0.035 0.000 0.815 13 E CB -0.318 29.370 29.700 -0.019 0.000 0.755 13 E HN 0.270 nan 8.360 nan 0.000 0.451 14 L N 0.767 121.955 121.223 -0.058 0.000 1.944 14 L HA -0.268 4.073 4.340 0.001 0.000 0.218 14 L C 2.707 179.500 176.870 -0.128 0.000 1.075 14 L CA 1.290 56.087 54.840 -0.072 0.000 0.767 14 L CB -0.830 41.144 42.059 -0.142 0.000 0.890 14 L HN 0.184 nan 8.230 nan 0.000 0.434 15 L N 0.003 121.054 121.223 -0.286 0.000 2.010 15 L HA -0.286 4.054 4.340 0.001 0.000 0.219 15 L C 1.958 178.789 176.870 -0.065 0.000 1.077 15 L CA 1.370 56.067 54.840 -0.238 0.000 0.773 15 L CB -0.848 41.065 42.059 -0.243 0.000 0.892 15 L HN 0.440 nan 8.230 nan 0.000 0.436 16 N N 0.201 118.866 118.700 -0.058 0.000 2.680 16 N HA -0.071 4.670 4.740 0.001 0.000 0.197 16 N C 1.071 176.586 175.510 0.009 0.000 1.288 16 N CA 0.989 54.026 53.050 -0.021 0.000 0.924 16 N CB 0.046 38.517 38.487 -0.026 0.000 1.025 16 N HN 0.374 nan 8.380 nan 0.000 0.447 17 A N -1.036 121.803 122.820 0.032 0.000 2.382 17 A HA 0.554 4.874 4.320 0.001 0.000 0.228 17 A C 1.586 179.222 177.584 0.085 0.000 1.217 17 A CA 0.638 52.710 52.037 0.057 0.000 0.923 17 A CB 0.300 19.341 19.000 0.068 0.000 0.979 17 A HN 0.292 nan 8.150 nan 0.000 0.515 18 G N 0.014 108.879 108.800 0.108 0.000 5.259 18 G HA2 -0.247 3.713 3.960 0.001 0.000 0.288 18 G HA3 -0.247 3.713 3.960 0.001 0.000 0.288 18 G C 0.098 175.123 174.900 0.208 0.000 1.534 18 G CA 0.227 45.402 45.100 0.126 0.000 1.031 18 G HN 0.545 nan 8.290 nan 0.000 0.724 19 E N 0.669 120.970 120.200 0.169 0.000 2.242 19 E HA 0.624 4.975 4.350 0.001 0.000 0.275 19 E C -0.671 176.078 176.600 0.248 0.000 1.002 19 E CA -0.310 56.182 56.400 0.153 0.000 0.841 19 E CB 1.445 31.178 29.700 0.055 0.000 1.109 19 E HN 0.775 nan 8.360 nan 0.000 0.394 20 Y N -0.888 119.462 120.300 0.084 0.000 2.592 20 Y HA 0.515 5.065 4.550 0.001 0.000 0.334 20 Y C -1.292 174.679 175.900 0.118 0.000 1.136 20 Y CA -1.278 56.867 58.100 0.074 0.000 1.042 20 Y CB 1.157 39.649 38.460 0.052 0.000 1.325 20 Y HN 0.204 nan 8.280 nan 0.000 0.457 21 K N 2.463 122.944 120.400 0.135 0.000 2.156 21 K HA 0.808 5.128 4.320 0.001 0.000 0.254 21 K C -1.804 174.886 176.600 0.150 0.000 0.950 21 K CA -0.918 55.427 56.287 0.097 0.000 0.849 21 K CB 1.580 34.115 32.500 0.059 0.000 1.100 21 K HN 0.807 nan 8.250 nan 0.000 0.434 22 I N 2.554 123.236 120.570 0.188 0.000 2.586 22 I HA 0.249 4.420 4.170 0.001 0.000 0.288 22 I C 0.362 176.593 176.117 0.190 0.000 1.147 22 I CA -0.152 61.226 61.300 0.130 0.000 1.047 22 I CB 1.923 39.900 38.000 -0.040 0.000 1.244 22 I HN 0.953 nan 8.210 nan 0.000 0.429 23 G N 5.267 114.139 108.800 0.120 0.000 2.556 23 G HA2 -0.282 3.679 3.960 0.001 0.000 0.283 23 G HA3 -0.282 3.679 3.960 0.001 0.000 0.283 23 G C 0.293 175.235 174.900 0.069 0.000 1.177 23 G CA 0.388 45.549 45.100 0.102 0.000 0.978 23 G HN 0.591 nan 8.290 nan 0.000 0.554 24 E N 0.471 120.699 120.200 0.046 0.000 2.499 24 E HA 0.527 4.878 4.350 0.001 0.000 0.199 24 E C 0.374 176.951 176.600 -0.039 0.000 1.016 24 E CA 0.045 56.446 56.400 0.001 0.000 0.933 24 E CB 0.362 30.052 29.700 -0.017 0.000 1.050 24 E HN 0.463 nan 8.360 nan 0.000 0.462 25 L N 0.148 121.350 121.223 -0.036 0.000 2.365 25 L HA 0.478 4.819 4.340 0.001 0.000 0.273 25 L C -0.149 176.528 176.870 -0.321 0.000 1.000 25 L CA -0.821 53.884 54.840 -0.225 0.000 0.819 25 L CB 2.243 44.066 42.059 -0.394 0.000 1.284 25 L HN -0.167 nan 8.230 nan 0.000 0.418 26 T N 2.093 116.417 114.554 -0.385 0.000 2.806 26 T HA 0.549 4.900 4.350 0.001 0.000 0.290 26 T C -0.573 173.749 174.700 -0.630 0.000 0.966 26 T CA -0.029 61.866 62.100 -0.342 0.000 1.060 26 T CB 0.350 69.102 68.868 -0.193 0.000 0.927 26 T HN 0.092 nan 8.240 nan 0.000 0.485 27 F N 1.498 121.158 119.950 -0.482 0.000 2.507 27 F HA 0.558 5.086 4.527 0.001 0.000 0.327 27 F C 0.430 175.961 175.800 -0.447 0.000 1.068 27 F CA -1.141 56.540 58.000 -0.532 0.000 0.965 27 F CB 1.826 40.332 39.000 -0.823 0.000 1.192 27 F HN 0.282 nan 8.300 nan 0.000 0.476 28 Q N 1.198 121.026 119.800 0.047 0.000 2.293 28 Q HA 0.393 4.734 4.340 0.001 0.000 0.261 28 Q C -0.501 175.672 176.000 0.288 0.000 0.960 28 Q CA -0.679 55.201 55.803 0.129 0.000 0.882 28 Q CB 1.612 30.398 28.738 0.080 0.000 1.275 28 Q HN 0.687 nan 8.270 nan 0.000 0.445 29 S N 3.936 119.846 115.700 0.349 0.000 2.579 29 S HA 0.106 4.577 4.470 0.001 0.000 0.275 29 S C 1.307 175.999 174.600 0.153 0.000 1.345 29 S CA -0.652 57.724 58.200 0.293 0.000 1.031 29 S CB 0.435 63.737 63.200 0.170 0.000 0.892 29 S HN 0.656 nan 8.310 nan 0.000 0.529 30 I N 1.152 121.778 120.570 0.093 0.000 2.151 30 I HA -0.163 4.008 4.170 0.001 0.000 0.243 30 I C 2.734 178.874 176.117 0.038 0.000 1.080 30 I CA 1.607 62.938 61.300 0.052 0.000 1.339 30 I CB -1.555 36.438 38.000 -0.011 0.000 1.039 30 I HN 0.756 nan 8.210 nan 0.000 0.409 31 R N 1.940 122.447 120.500 0.012 0.000 2.103 31 R HA -0.191 4.150 4.340 0.001 0.000 0.234 31 R C 2.615 178.937 176.300 0.037 0.000 1.132 31 R CA 2.555 58.664 56.100 0.016 0.000 0.925 31 R CB -0.963 29.336 30.300 -0.002 0.000 0.842 31 R HN 0.530 nan 8.270 nan 0.000 0.430 32 S N -0.858 114.872 115.700 0.049 0.000 2.440 32 S HA -0.102 4.369 4.470 0.001 0.000 0.238 32 S C 2.106 176.737 174.600 0.052 0.000 1.010 32 S CA 1.350 59.581 58.200 0.053 0.000 0.972 32 S CB -0.326 62.915 63.200 0.067 0.000 0.774 32 S HN 0.280 nan 8.310 nan 0.000 0.501 33 S N 2.169 117.904 115.700 0.059 0.000 2.355 33 S HA -0.071 4.399 4.470 0.001 0.000 0.222 33 S C 1.953 176.580 174.600 0.044 0.000 1.031 33 S CA 1.080 59.311 58.200 0.053 0.000 0.993 33 S CB -0.401 62.835 63.200 0.060 0.000 0.859 33 S HN 0.656 nan 8.310 nan 0.000 0.453 34 Q N 0.905 120.733 119.800 0.046 0.000 2.541 34 Q HA -0.009 4.331 4.340 0.001 0.000 0.215 34 Q C -0.074 175.950 176.000 0.040 0.000 0.977 34 Q CA 0.375 56.206 55.803 0.046 0.000 0.934 34 Q CB -0.303 28.466 28.738 0.051 0.000 0.988 34 Q HN 0.617 nan 8.270 nan 0.000 0.521 35 E N 1.623 121.845 120.200 0.037 0.000 2.778 35 E HA 0.005 4.356 4.350 0.001 0.000 0.318 35 E C -0.505 176.113 176.600 0.030 0.000 1.309 35 E CA -0.199 56.220 56.400 0.032 0.000 1.419 35 E CB -0.663 29.055 29.700 0.030 0.000 1.150 35 E HN 0.326 nan 8.360 nan 0.000 0.492 36 L N 2.505 123.747 121.223 0.032 0.000 3.732 36 L HA -0.258 4.083 4.340 0.001 0.000 0.403 36 L C 0.314 177.200 176.870 0.027 0.000 0.868 36 L CA 0.802 55.661 54.840 0.031 0.000 0.876 36 L CB -0.618 41.458 42.059 0.029 0.000 1.435 36 L HN 0.306 nan 8.230 nan 0.000 0.688 37 Q N 3.231 123.048 119.800 0.027 0.000 2.333 37 Q HA 0.142 4.483 4.340 0.001 0.000 0.265 37 Q C 0.792 176.806 176.000 0.023 0.000 0.989 37 Q CA -0.387 55.430 55.803 0.022 0.000 0.842 37 Q CB 2.105 30.855 28.738 0.020 0.000 1.262 37 Q HN 0.408 nan 8.270 nan 0.000 0.451 38 K N 2.715 123.127 120.400 0.020 0.000 2.032 38 K HA -0.066 4.255 4.320 0.001 0.000 0.209 38 K C -0.121 176.490 176.600 0.018 0.000 1.048 38 K CA 1.160 57.458 56.287 0.020 0.000 0.927 38 K CB 0.312 32.822 32.500 0.016 0.000 0.712 38 K HN 0.364 nan 8.250 nan 0.000 0.441 39 K N 2.546 122.955 120.400 0.014 0.000 2.412 39 K HA 0.044 4.365 4.320 0.001 0.000 0.284 39 K C -0.670 175.937 176.600 0.011 0.000 1.046 39 K CA 0.016 56.309 56.287 0.011 0.000 0.999 39 K CB 0.343 32.848 32.500 0.008 0.000 0.941 39 K HN 0.290 nan 8.250 nan 0.000 0.474 40 N N 3.056 121.762 118.700 0.010 0.000 2.400 40 N HA -0.012 4.729 4.740 0.001 0.000 0.267 40 N C -0.284 175.227 175.510 0.002 0.000 1.208 40 N CA 0.029 53.084 53.050 0.009 0.000 0.951 40 N CB 0.446 38.938 38.487 0.009 0.000 1.227 40 N HN 0.500 nan 8.380 nan 0.000 0.488 41 T N -0.283 114.272 114.554 0.001 0.000 2.929 41 T HA 0.546 4.897 4.350 0.001 0.000 0.284 41 T C 0.284 174.976 174.700 -0.015 0.000 1.014 41 T CA -0.787 61.309 62.100 -0.007 0.000 1.051 41 T CB 1.457 70.322 68.868 -0.005 0.000 1.028 41 T HN 0.162 nan 8.240 nan 0.000 0.485 42 I N 2.154 122.707 120.570 -0.027 0.000 2.392 42 I HA 0.605 4.775 4.170 0.001 0.000 0.295 42 I C 0.168 176.251 176.117 -0.058 0.000 0.985 42 I CA -1.062 60.212 61.300 -0.044 0.000 1.221 42 I CB 1.574 39.539 38.000 -0.057 0.000 1.366 42 I HN 0.690 nan 8.210 nan 0.000 0.467 43 V N 2.690 122.566 119.914 -0.062 0.000 3.167 43 V HA 0.655 4.775 4.120 0.001 0.000 0.310 43 V C -1.100 174.943 176.094 -0.086 0.000 1.207 43 V CA -0.878 61.380 62.300 -0.070 0.000 1.059 43 V CB 2.313 34.121 31.823 -0.025 0.000 1.079 43 V HN 0.676 nan 8.190 nan 0.000 0.446 44 N N 0.890 119.522 118.700 -0.114 0.000 2.314 44 N HA 0.803 5.544 4.740 0.001 0.000 0.304 44 N C -1.241 174.368 175.510 0.166 0.000 1.073 44 N CA -0.316 52.683 53.050 -0.084 0.000 0.822 44 N CB 2.226 40.420 38.487 -0.487 0.000 1.280 44 N HN 0.723 nan 8.380 nan 0.000 0.489 45 L N 0.678 122.118 121.223 0.361 0.000 2.354 45 L HA 0.613 4.954 4.340 0.001 0.000 0.264 45 L C -1.031 176.167 176.870 0.546 0.000 1.008 45 L CA -0.843 54.267 54.840 0.450 0.000 0.819 45 L CB 2.474 44.684 42.059 0.252 0.000 1.339 45 L HN 0.432 nan 8.230 nan 0.000 0.420 46 F N 0.596 120.717 119.950 0.285 0.000 2.617 46 F HA 0.714 5.242 4.527 0.001 0.000 0.325 46 F C -0.032 175.887 175.800 0.198 0.000 1.179 46 F CA -0.325 57.771 58.000 0.161 0.000 0.965 46 F CB 2.015 40.909 39.000 -0.177 0.000 1.232 46 F HN 0.546 nan 8.300 nan 0.000 0.461 47 G N 5.173 114.320 108.800 0.578 0.000 2.554 47 G HA2 0.398 4.359 3.960 0.001 0.000 0.306 47 G HA3 0.398 4.359 3.960 0.001 0.000 0.306 47 G C -2.093 172.943 174.900 0.228 0.000 1.320 47 G CA -0.791 44.478 45.100 0.281 0.000 0.800 47 G HN 0.316 nan 8.290 nan 0.000 0.481 48 I N 1.127 121.801 120.570 0.174 0.000 2.392 48 I HA 0.308 4.479 4.170 0.001 0.000 0.295 48 I C 0.498 176.616 176.117 0.002 0.000 0.985 48 I CA -0.715 60.589 61.300 0.007 0.000 1.221 48 I CB 1.467 39.352 38.000 -0.191 0.000 1.366 48 I HN 0.113 nan 8.210 nan 0.000 0.467 49 V N 7.471 127.334 119.914 -0.086 0.000 2.390 49 V HA -0.032 4.088 4.120 0.001 0.000 0.260 49 V C 1.455 177.535 176.094 -0.024 0.000 1.043 49 V CA 0.086 62.376 62.300 -0.017 0.000 1.047 49 V CB 0.353 32.130 31.823 -0.078 0.000 1.066 49 V HN 0.724 nan 8.190 nan 0.000 0.481 50 K N 3.667 124.139 120.400 0.120 0.000 2.103 50 K HA -0.004 4.317 4.320 0.001 0.000 0.204 50 K C 0.449 177.160 176.600 0.185 0.000 1.052 50 K CA 1.232 57.611 56.287 0.154 0.000 0.945 50 K CB 0.139 32.787 32.500 0.247 0.000 0.722 50 K HN 0.777 nan 8.250 nan 0.000 0.443 51 D N -1.947 118.613 120.400 0.266 0.000 2.685 51 D HA 0.265 4.905 4.640 0.001 0.000 0.236 51 D C -1.530 175.049 176.300 0.465 0.000 1.233 51 D CA -0.662 53.496 54.000 0.263 0.000 0.760 51 D CB 0.700 41.510 40.800 0.016 0.000 1.410 51 D HN -0.039 nan 8.370 nan 0.000 0.439 52 F N -1.156 118.877 119.950 0.139 0.000 2.686 52 F HA 0.802 5.329 4.527 0.001 0.000 0.311 52 F C -1.255 174.609 175.800 0.107 0.000 1.128 52 F CA -0.787 57.296 58.000 0.137 0.000 0.946 52 F CB 1.837 40.871 39.000 0.058 0.000 1.336 52 F HN 0.108 nan 8.300 nan 0.000 0.457 53 T N 2.139 116.775 114.554 0.136 0.000 2.824 53 T HA 0.500 4.851 4.350 0.001 0.000 0.282 53 T C -2.836 171.956 174.700 0.153 0.000 0.993 53 T CA -1.388 60.727 62.100 0.026 0.000 0.967 53 T CB 1.772 70.689 68.868 0.082 0.000 0.960 53 T HN 0.337 nan 8.240 nan 0.000 0.441 54 P HA 0.123 nan 4.420 nan 0.000 0.269 54 P C -0.389 177.002 177.300 0.151 0.000 1.217 54 P CA -0.257 62.950 63.100 0.178 0.000 0.783 54 P CB 0.329 32.102 31.700 0.122 0.000 0.898 55 S N 2.365 118.155 115.700 0.151 0.000 2.525 55 S HA 0.181 4.651 4.470 0.001 0.000 0.285 55 S C 0.350 175.136 174.600 0.310 0.000 1.283 55 S CA -0.134 58.183 58.200 0.195 0.000 1.072 55 S CB -0.386 62.886 63.200 0.121 0.000 0.867 55 S HN 0.399 nan 8.310 nan 0.000 0.492 56 R N 2.469 123.175 120.500 0.344 0.000 2.651 56 R HA 0.400 4.740 4.340 0.001 0.000 0.278 56 R C -1.261 175.077 176.300 0.064 0.000 1.010 56 R CA -0.944 55.318 56.100 0.270 0.000 0.896 56 R CB 1.183 31.548 30.300 0.109 0.000 1.211 56 R HN 0.612 nan 8.270 nan 0.000 0.456 57 Q N 1.873 121.381 119.800 -0.487 0.000 2.314 57 Q HA 0.211 4.552 4.340 0.001 0.000 0.258 57 Q C -0.704 175.065 176.000 -0.385 0.000 0.954 57 Q CA -0.234 55.015 55.803 -0.923 0.000 0.890 57 Q CB 1.159 28.939 28.738 -1.597 0.000 1.210 57 Q HN 0.675 nan 8.270 nan 0.000 0.410 58 S N 3.603 119.158 115.700 -0.243 0.000 2.568 58 S HA 0.067 4.537 4.470 0.001 0.000 0.282 58 S C 0.881 175.401 174.600 -0.132 0.000 1.338 58 S CA -0.233 57.912 58.200 -0.091 0.000 1.045 58 S CB 0.462 63.666 63.200 0.006 0.000 0.873 58 S HN 0.673 nan 8.310 nan 0.000 0.516 59 L N 1.349 122.542 121.223 -0.051 0.000 2.585 59 L HA 0.242 4.582 4.340 0.001 0.000 0.226 59 L C 0.139 176.736 176.870 -0.456 0.000 1.113 59 L CA 0.458 55.184 54.840 -0.189 0.000 0.876 59 L CB -0.177 41.817 42.059 -0.109 0.000 1.072 59 L HN 0.615 nan 8.230 nan 0.000 0.468 60 H N -1.643 117.386 119.070 -0.069 0.000 2.949 60 H HA 0.680 5.236 4.556 0.001 0.000 0.310 60 H C 0.671 175.958 175.328 -0.069 0.000 1.405 60 H CA -0.170 55.842 56.048 -0.060 0.000 1.253 60 H CB 0.516 30.249 29.762 -0.049 0.000 1.932 60 H HN -0.005 nan 8.280 nan 0.000 0.602 61 G N -0.341 108.502 108.800 0.071 0.000 2.574 61 G HA2 -0.362 3.599 3.960 0.001 0.000 0.286 61 G HA3 -0.362 3.599 3.960 0.001 0.000 0.286 61 G C 1.100 175.975 174.900 -0.041 0.000 1.212 61 G CA 0.922 46.017 45.100 -0.008 0.000 0.979 61 G HN 1.133 nan 8.290 nan 0.000 0.557 62 T N -1.091 113.424 114.554 -0.065 0.000 3.215 62 T HA 0.339 4.690 4.350 0.001 0.000 0.254 62 T C 0.965 175.627 174.700 -0.064 0.000 1.149 62 T CA 1.222 63.285 62.100 -0.062 0.000 1.042 62 T CB -0.284 68.542 68.868 -0.069 0.000 0.966 62 T HN 1.172 nan 8.240 nan 0.000 0.534 63 K N 1.688 122.044 120.400 -0.074 0.000 3.156 63 K HA -0.140 4.181 4.320 0.001 0.000 0.266 63 K C -0.826 175.698 176.600 -0.127 0.000 0.966 63 K CA 0.631 56.852 56.287 -0.110 0.000 0.719 63 K CB -1.409 31.005 32.500 -0.143 0.000 1.333 63 K HN 0.593 nan 8.250 nan 0.000 0.468 64 D N -0.431 119.951 120.400 -0.030 0.000 2.344 64 D HA 0.130 4.770 4.640 0.001 0.000 0.244 64 D C 0.626 176.969 176.300 0.072 0.000 1.134 64 D CA -0.120 53.923 54.000 0.071 0.000 0.930 64 D CB 0.420 41.339 40.800 0.197 0.000 1.175 64 D HN 0.056 nan 8.370 nan 0.000 0.437 65 W N 0.339 121.732 121.300 0.155 0.000 2.170 65 W HA 0.341 5.002 4.660 0.001 0.000 0.336 65 W C 0.237 176.817 176.519 0.102 0.000 1.283 65 W CA -0.181 57.229 57.345 0.108 0.000 1.224 65 W CB 0.605 30.112 29.460 0.078 0.000 1.132 65 W HN -0.087 nan 8.180 nan 0.000 0.571 66 V N 3.088 123.148 119.914 0.243 0.000 2.752 66 V HA 0.527 4.648 4.120 0.001 0.000 0.302 66 V C -0.966 175.114 176.094 -0.024 0.000 1.133 66 V CA -0.447 61.809 62.300 -0.072 0.000 0.919 66 V CB 2.030 33.654 31.823 -0.332 0.000 1.026 66 V HN 0.469 nan 8.190 nan 0.000 0.429 67 T N 4.452 118.959 114.554 -0.079 0.000 2.863 67 T HA 0.730 5.081 4.350 0.001 0.000 0.285 67 T C -0.511 174.152 174.700 -0.062 0.000 1.009 67 T CA -0.083 62.012 62.100 -0.009 0.000 0.989 67 T CB 1.416 70.290 68.868 0.009 0.000 1.004 67 T HN 0.876 nan 8.240 nan 0.000 0.455 68 T N 3.351 117.918 114.554 0.021 0.000 2.829 68 T HA 0.699 5.050 4.350 0.001 0.000 0.280 68 T C -0.471 174.230 174.700 0.001 0.000 0.999 68 T CA -0.619 61.459 62.100 -0.036 0.000 0.983 68 T CB 1.276 70.172 68.868 0.046 0.000 0.968 68 T HN 0.753 nan 8.240 nan 0.000 0.446 69 V N 0.371 120.194 119.914 -0.152 0.000 3.078 69 V HA 0.761 4.882 4.120 0.001 0.000 0.311 69 V C -2.035 173.916 176.094 -0.237 0.000 1.138 69 V CA -1.215 61.077 62.300 -0.013 0.000 1.007 69 V CB 1.727 33.542 31.823 -0.013 0.000 1.045 69 V HN 0.791 nan 8.190 nan 0.000 0.432 70 Y N 2.219 122.551 120.300 0.054 0.000 2.328 70 Y HA 0.702 5.252 4.550 0.001 0.000 0.333 70 Y C -0.029 175.933 175.900 0.103 0.000 0.958 70 Y CA -0.676 57.461 58.100 0.062 0.000 1.167 70 Y CB 1.821 40.330 38.460 0.082 0.000 1.151 70 Y HN 0.574 nan 8.280 nan 0.000 0.470 71 L N 3.186 124.517 121.223 0.181 0.000 2.325 71 L HA 0.370 4.711 4.340 0.001 0.000 0.279 71 L C -0.885 176.151 176.870 0.278 0.000 1.054 71 L CA -0.585 54.374 54.840 0.198 0.000 0.804 71 L CB 1.392 43.532 42.059 0.134 0.000 1.200 71 L HN 0.752 nan 8.230 nan 0.000 0.436 72 W N 4.518 125.872 121.300 0.091 0.000 2.844 72 W HA 0.465 5.126 4.660 0.001 0.000 0.340 72 W C -1.227 175.341 176.519 0.082 0.000 1.093 72 W CA -0.327 57.080 57.345 0.103 0.000 1.212 72 W CB 1.550 31.091 29.460 0.137 0.000 1.422 72 W HN 0.530 nan 8.180 nan 0.000 0.515 73 D N 3.718 123.477 120.400 -1.068 0.000 2.599 73 D HA 0.426 5.067 4.640 0.001 0.000 0.252 73 D C -2.445 172.912 176.300 -1.573 0.000 1.232 73 D CA -1.873 51.465 54.000 -1.102 0.000 0.819 73 D CB 1.802 42.364 40.800 -0.397 0.000 1.401 73 D HN 0.116 nan 8.370 nan 0.000 0.429 74 P HA -0.221 nan 4.420 nan 0.000 0.219 74 P C 1.185 178.272 177.300 -0.354 0.000 1.153 74 P CA 2.965 65.737 63.100 -0.546 0.000 0.865 74 P CB -0.193 31.330 31.700 -0.296 0.000 0.788 75 T N -5.357 109.002 114.554 -0.325 0.000 3.139 75 T HA -0.033 4.318 4.350 0.001 0.000 0.267 75 T C 0.691 175.303 174.700 -0.147 0.000 1.164 75 T CA 0.256 62.249 62.100 -0.178 0.000 1.075 75 T CB -1.381 67.414 68.868 -0.122 0.000 0.904 75 T HN 0.029 nan 8.240 nan 0.000 0.540 76 C N 2.127 121.284 119.300 -0.238 0.000 2.505 76 C HA 0.537 4.997 4.460 0.001 0.000 0.358 76 C C 0.015 175.102 174.990 0.163 0.000 1.226 76 C CA -1.270 57.710 59.018 -0.063 0.000 1.900 76 C CB 1.545 29.204 27.740 -0.136 0.000 2.306 76 C HN 0.543 nan 8.230 nan 0.000 0.512 77 D N 1.111 121.650 120.400 0.232 0.000 2.304 77 D HA 0.288 4.929 4.640 0.001 0.000 0.250 77 D C 0.866 177.401 176.300 0.391 0.000 1.107 77 D CA 0.018 54.165 54.000 0.246 0.000 0.885 77 D CB 0.732 41.620 40.800 0.147 0.000 1.192 77 D HN 0.861 nan 8.370 nan 0.000 0.436 78 T N -0.206 114.537 114.554 0.315 0.000 3.118 78 T HA -0.064 4.287 4.350 0.001 0.000 0.269 78 T C 1.649 176.364 174.700 0.027 0.000 1.166 78 T CA 1.840 64.015 62.100 0.125 0.000 1.073 78 T CB -0.268 68.585 68.868 -0.025 0.000 0.884 78 T HN 0.505 nan 8.240 nan 0.000 0.550 79 S N 0.064 115.821 115.700 0.096 0.000 2.452 79 S HA 0.472 4.943 4.470 0.001 0.000 0.225 79 S C 1.502 176.158 174.600 0.092 0.000 1.057 79 S CA 0.708 58.942 58.200 0.057 0.000 0.949 79 S CB -0.201 63.028 63.200 0.048 0.000 0.836 79 S HN 0.535 nan 8.310 nan 0.000 0.518 80 S N 0.355 116.147 115.700 0.152 0.000 2.550 80 S HA 0.145 4.616 4.470 0.001 0.000 0.285 80 S C 1.044 175.760 174.600 0.193 0.000 1.326 80 S CA -0.059 58.242 58.200 0.167 0.000 1.037 80 S CB -0.000 63.319 63.200 0.198 0.000 0.838 80 S HN 0.297 nan 8.310 nan 0.000 0.519 81 I N 3.254 123.919 120.570 0.157 0.000 2.876 81 I HA 0.322 4.492 4.170 0.001 0.000 0.264 81 I C 1.467 177.749 176.117 0.276 0.000 1.204 81 I CA 1.014 62.398 61.300 0.141 0.000 1.485 81 I CB -1.169 36.845 38.000 0.022 0.000 1.103 81 I HN 0.963 nan 8.210 nan 0.000 0.446 82 G N 0.801 109.780 108.800 0.299 0.000 2.466 82 G HA2 -0.059 3.902 3.960 0.001 0.000 0.316 82 G HA3 -0.059 3.902 3.960 0.001 0.000 0.316 82 G C -1.261 173.789 174.900 0.249 0.000 1.270 82 G CA -0.597 44.688 45.100 0.308 0.000 0.982 82 G HN 0.175 nan 8.290 nan 0.000 0.506 83 L N 0.536 121.862 121.223 0.171 0.000 2.305 83 L HA 0.682 5.023 4.340 0.001 0.000 0.281 83 L C 0.733 177.578 176.870 -0.042 0.000 1.085 83 L CA -0.260 54.626 54.840 0.077 0.000 0.813 83 L CB 1.452 43.539 42.059 0.048 0.000 1.157 83 L HN 0.815 nan 8.230 nan 0.000 0.436 84 Q N 4.808 124.518 119.800 -0.151 0.000 2.286 84 Q HA 0.506 4.846 4.340 0.001 0.000 0.257 84 Q C -1.430 174.286 176.000 -0.473 0.000 0.941 84 Q CA -0.152 55.326 55.803 -0.542 0.000 0.912 84 Q CB 0.716 29.191 28.738 -0.438 0.000 1.192 84 Q HN 0.747 nan 8.270 nan 0.000 0.410 85 I N 4.005 124.215 120.570 -0.600 0.000 2.512 85 I HA 0.234 4.405 4.170 0.001 0.000 0.287 85 I C -0.951 174.848 176.117 -0.529 0.000 1.069 85 I CA -0.812 60.223 61.300 -0.443 0.000 1.056 85 I CB 1.646 39.484 38.000 -0.270 0.000 1.229 85 I HN 0.606 nan 8.210 nan 0.000 0.429 86 H N 7.022 125.934 119.070 -0.263 0.000 2.594 86 H HA 0.468 5.025 4.556 0.001 0.000 0.304 86 H C -0.664 174.364 175.328 -0.500 0.000 1.068 86 H CA -0.439 55.364 56.048 -0.409 0.000 1.308 86 H CB 1.540 31.069 29.762 -0.387 0.000 1.409 86 H HN 0.357 nan 8.280 nan 0.000 0.460 87 L N 4.987 125.941 121.223 -0.449 0.000 2.265 87 L HA 0.318 4.659 4.340 0.001 0.000 0.289 87 L C -0.262 176.401 176.870 -0.346 0.000 1.033 87 L CA -0.385 54.181 54.840 -0.457 0.000 0.814 87 L CB 0.299 42.070 42.059 -0.480 0.000 1.203 87 L HN 0.323 nan 8.230 nan 0.000 0.423 88 F N 1.061 121.043 119.950 0.053 0.000 2.470 88 F HA 0.532 5.059 4.527 0.001 0.000 0.329 88 F C 0.586 176.548 175.800 0.270 0.000 1.072 88 F CA -0.442 57.649 58.000 0.151 0.000 0.989 88 F CB 2.084 41.138 39.000 0.091 0.000 1.193 88 F HN 0.302 nan 8.300 nan 0.000 0.481 89 S N 1.438 117.413 115.700 0.458 0.000 2.776 89 S HA 0.311 4.781 4.470 0.001 0.000 0.284 89 S C 0.164 174.955 174.600 0.318 0.000 1.160 89 S CA -0.749 57.662 58.200 0.352 0.000 1.051 89 S CB 0.821 64.190 63.200 0.282 0.000 1.037 89 S HN 0.713 nan 8.310 nan 0.000 0.485 90 K N 2.229 122.765 120.400 0.226 0.000 2.305 90 K HA 0.021 4.342 4.320 0.001 0.000 0.199 90 K C 1.178 177.870 176.600 0.153 0.000 1.047 90 K CA 0.498 56.887 56.287 0.169 0.000 0.976 90 K CB 0.111 32.674 32.500 0.106 0.000 0.765 90 K HN 0.709 nan 8.250 nan 0.000 0.474 91 Q N 0.578 120.456 119.800 0.130 0.000 2.297 91 Q HA 0.270 4.611 4.340 0.001 0.000 0.265 91 Q C 0.256 176.301 176.000 0.075 0.000 0.904 91 Q CA -0.116 55.738 55.803 0.085 0.000 0.969 91 Q CB 0.344 29.108 28.738 0.043 0.000 1.115 91 Q HN 0.174 nan 8.270 nan 0.000 0.433 92 G N 1.983 110.866 108.800 0.138 0.000 2.660 92 G HA2 -0.286 3.675 3.960 0.001 0.000 0.247 92 G HA3 -0.286 3.675 3.960 0.001 0.000 0.247 92 G C -1.265 173.551 174.900 -0.140 0.000 1.328 92 G CA -0.500 44.620 45.100 0.034 0.000 0.884 92 G HN 0.516 nan 8.290 nan 0.000 0.531 93 N N 0.926 119.369 118.700 -0.429 0.000 2.645 93 N HA 0.472 5.213 4.740 0.001 0.000 0.233 93 N C -0.043 175.336 175.510 -0.219 0.000 1.058 93 N CA 0.165 52.942 53.050 -0.456 0.000 0.942 93 N CB 0.204 38.199 38.487 -0.820 0.000 1.210 93 N HN 0.587 nan 8.380 nan 0.000 0.512 94 D N 2.735 123.073 120.400 -0.104 0.000 2.623 94 D HA 0.136 4.777 4.640 0.001 0.000 0.252 94 D C 0.065 176.367 176.300 0.004 0.000 1.294 94 D CA -0.283 53.686 54.000 -0.051 0.000 0.824 94 D CB 0.164 40.935 40.800 -0.049 0.000 1.070 94 D HN 0.255 nan 8.370 nan 0.000 0.487 95 L N -0.077 121.140 121.223 -0.011 0.000 2.456 95 L HA 0.435 4.775 4.340 0.001 0.000 0.257 95 L C -1.982 174.809 176.870 -0.130 0.000 1.162 95 L CA -2.242 52.599 54.840 0.002 0.000 0.808 95 L CB 0.388 42.469 42.059 0.038 0.000 1.136 95 L HN -0.245 nan 8.230 nan 0.000 0.466 96 P HA -0.037 nan 4.420 nan 0.000 0.261 96 P C -0.760 176.409 177.300 -0.219 0.000 1.183 96 P CA 0.073 62.846 63.100 -0.545 0.000 0.761 96 P CB 0.373 31.623 31.700 -0.750 0.000 0.785 97 V N 6.572 126.412 119.914 -0.124 0.000 2.284 97 V HA 0.184 4.304 4.120 0.001 0.000 0.260 97 V C 0.540 176.551 176.094 -0.138 0.000 1.084 97 V CA -0.173 62.072 62.300 -0.092 0.000 0.894 97 V CB -0.433 31.360 31.823 -0.049 0.000 1.119 97 V HN 0.419 nan 8.190 nan 0.000 0.484 98 I N 4.365 124.792 120.570 -0.239 0.000 2.371 98 I HA 0.271 4.441 4.170 0.001 0.000 0.290 98 I C 1.232 177.124 176.117 -0.375 0.000 1.028 98 I CA -0.109 60.925 61.300 -0.444 0.000 1.345 98 I CB 1.175 38.625 38.000 -0.917 0.000 1.407 98 I HN 0.522 nan 8.210 nan 0.000 0.501 99 K N 6.014 126.273 120.400 -0.234 0.000 2.168 99 K HA 0.080 4.400 4.320 0.001 0.000 0.201 99 K C 0.130 176.763 176.600 0.056 0.000 1.049 99 K CA 0.735 56.993 56.287 -0.049 0.000 0.974 99 K CB 0.510 32.993 32.500 -0.029 0.000 0.792 99 K HN 0.786 nan 8.250 nan 0.000 0.463 100 Q N -0.481 119.297 119.800 -0.037 0.000 2.522 100 Q HA 0.326 4.667 4.340 0.001 0.000 0.285 100 Q C -1.002 175.038 176.000 0.067 0.000 0.982 100 Q CA -1.073 54.808 55.803 0.129 0.000 0.805 100 Q CB 1.889 30.685 28.738 0.098 0.000 1.457 100 Q HN -0.180 nan 8.270 nan 0.000 0.394 101 V N 1.112 121.157 119.914 0.218 0.000 2.872 101 V HA 0.312 4.432 4.120 0.001 0.000 0.307 101 V C 1.342 177.367 176.094 -0.116 0.000 1.072 101 V CA 2.077 64.442 62.300 0.107 0.000 1.148 101 V CB 0.605 32.556 31.823 0.214 0.000 0.954 101 V HN 1.138 nan 8.190 nan 0.000 0.490 102 G N 2.656 111.126 108.800 -0.549 0.000 2.278 102 G HA2 -0.173 3.788 3.960 0.001 0.000 0.210 102 G HA3 -0.173 3.788 3.960 0.001 0.000 0.210 102 G C 0.170 174.722 174.900 -0.580 0.000 1.000 102 G CA -0.058 44.366 45.100 -1.126 0.000 0.635 102 G HN 0.645 nan 8.290 nan 0.000 0.495 103 Q N 1.598 121.215 119.800 -0.306 0.000 2.311 103 Q HA 0.361 4.702 4.340 0.001 0.000 0.272 103 Q C -2.536 173.430 176.000 -0.057 0.000 1.012 103 Q CA -1.225 54.485 55.803 -0.155 0.000 0.891 103 Q CB 0.868 29.528 28.738 -0.129 0.000 1.201 103 Q HN 0.237 nan 8.270 nan 0.000 0.391 104 P HA 0.124 nan 4.420 nan 0.000 0.280 104 P C -1.250 176.348 177.300 0.497 0.000 1.244 104 P CA -0.278 62.990 63.100 0.280 0.000 0.784 104 P CB 0.620 32.484 31.700 0.274 0.000 0.913 105 L N 4.416 125.922 121.223 0.472 0.000 2.436 105 L HA 0.569 4.909 4.340 0.001 0.000 0.268 105 L C -1.696 175.401 176.870 0.378 0.000 0.974 105 L CA -0.721 54.362 54.840 0.405 0.000 0.826 105 L CB 1.690 43.871 42.059 0.203 0.000 1.291 105 L HN 0.219 nan 8.230 nan 0.000 0.406 106 L N 5.669 127.036 121.223 0.240 0.000 2.322 106 L HA 0.654 4.994 4.340 0.001 0.000 0.281 106 L C -1.597 175.391 176.870 0.197 0.000 1.014 106 L CA -0.536 54.288 54.840 -0.026 0.000 0.815 106 L CB 1.295 43.138 42.059 -0.360 0.000 1.247 106 L HN 0.671 nan 8.230 nan 0.000 0.421 107 L N 4.998 126.376 121.223 0.258 0.000 2.362 107 L HA 0.463 4.804 4.340 0.001 0.000 0.275 107 L C -0.724 176.321 176.870 0.292 0.000 0.998 107 L CA -0.660 54.349 54.840 0.281 0.000 0.820 107 L CB 1.675 43.834 42.059 0.165 0.000 1.270 107 L HN 0.606 nan 8.230 nan 0.000 0.415 108 H N 6.043 125.239 119.070 0.210 0.000 2.595 108 H HA 0.256 4.812 4.556 0.001 0.000 0.313 108 H C -1.124 174.290 175.328 0.144 0.000 1.023 108 H CA -0.226 55.890 56.048 0.114 0.000 1.218 108 H CB 1.111 30.910 29.762 0.061 0.000 1.403 108 H HN 0.629 nan 8.280 nan 0.000 0.477 109 Q N 4.475 124.072 119.800 -0.339 0.000 2.235 109 Q HA -0.109 4.232 4.340 0.001 0.000 0.293 109 Q C -1.374 174.582 176.000 -0.073 0.000 1.193 109 Q CA 0.223 55.859 55.803 -0.277 0.000 0.631 109 Q CB -1.244 27.298 28.738 -0.327 0.000 0.921 109 Q HN 0.589 nan 8.270 nan 0.000 0.333 110 I N 1.845 122.372 120.570 -0.071 0.000 2.418 110 I HA 0.297 4.468 4.170 0.001 0.000 0.287 110 I C 0.747 176.843 176.117 -0.034 0.000 1.008 110 I CA -0.268 61.001 61.300 -0.052 0.000 1.104 110 I CB 1.974 39.945 38.000 -0.047 0.000 1.264 110 I HN 0.108 nan 8.210 nan 0.000 0.438 111 T N 6.701 121.244 114.554 -0.019 0.000 2.794 111 T HA 0.374 4.725 4.350 0.001 0.000 0.296 111 T C 0.043 174.744 174.700 0.002 0.000 0.949 111 T CA -0.308 61.788 62.100 -0.006 0.000 1.101 111 T CB 0.678 69.550 68.868 0.007 0.000 0.905 111 T HN 0.110 nan 8.240 nan 0.000 0.516 112 L N 5.149 126.375 121.223 0.005 0.000 2.276 112 L HA 0.641 4.982 4.340 0.001 0.000 0.286 112 L C 0.322 177.208 176.870 0.026 0.000 1.061 112 L CA -0.028 54.821 54.840 0.015 0.000 0.807 112 L CB 0.691 42.759 42.059 0.016 0.000 1.177 112 L HN 0.774 nan 8.230 nan 0.000 0.429 113 R N 1.006 121.530 120.500 0.039 0.000 2.752 113 R HA 0.727 5.067 4.340 0.001 0.000 0.271 113 R C -1.227 175.120 176.300 0.078 0.000 1.026 113 R CA -0.710 55.421 56.100 0.052 0.000 0.901 113 R CB 0.828 31.159 30.300 0.052 0.000 1.243 113 R HN 0.303 nan 8.270 nan 0.000 0.463 114 S N 0.404 116.155 115.700 0.085 0.000 2.525 114 S HA 0.437 4.908 4.470 0.001 0.000 0.278 114 S C -1.494 173.215 174.600 0.182 0.000 1.234 114 S CA -0.508 57.755 58.200 0.105 0.000 1.058 114 S CB 0.483 63.721 63.200 0.064 0.000 0.983 114 S HN 0.509 nan 8.310 nan 0.000 0.495 115 Y N 2.436 122.759 120.300 0.039 0.000 2.332 115 Y HA 0.452 5.003 4.550 0.001 0.000 0.325 115 Y C -0.469 175.457 175.900 0.043 0.000 1.054 115 Y CA -0.890 57.237 58.100 0.045 0.000 1.119 115 Y CB 0.755 39.254 38.460 0.065 0.000 1.168 115 Y HN 0.759 nan 8.280 nan 0.000 0.439 116 R N 3.979 124.168 120.500 -0.518 0.000 1.849 116 R HA -0.239 4.102 4.340 0.001 0.000 0.348 116 R C -0.879 175.317 176.300 -0.173 0.000 1.233 116 R CA 1.040 56.895 56.100 -0.409 0.000 1.195 116 R CB -0.361 29.577 30.300 -0.604 0.000 3.360 116 R HN 0.805 nan 8.270 nan 0.000 0.489 117 D N 2.344 122.689 120.400 -0.090 0.000 5.044 117 D HA -0.150 4.490 4.640 0.001 0.000 0.263 117 D C 0.484 176.781 176.300 -0.005 0.000 1.567 117 D CA 1.560 55.542 54.000 -0.031 0.000 1.204 117 D CB 0.060 40.847 40.800 -0.021 0.000 1.347 117 D HN 0.410 nan 8.370 nan 0.000 0.758 118 R N -0.103 120.409 120.500 0.021 0.000 2.728 118 R HA 0.363 4.704 4.340 0.001 0.000 0.274 118 R C -1.393 174.952 176.300 0.075 0.000 1.030 118 R CA -0.784 55.349 56.100 0.054 0.000 0.876 118 R CB 0.762 31.107 30.300 0.074 0.000 1.259 118 R HN 0.013 nan 8.270 nan 0.000 0.468 119 T N 1.637 116.236 114.554 0.075 0.000 2.867 119 T HA 0.352 4.702 4.350 0.001 0.000 0.282 119 T C -1.094 173.649 174.700 0.072 0.000 1.000 119 T CA -0.428 61.713 62.100 0.070 0.000 1.042 119 T CB 1.383 70.282 68.868 0.053 0.000 0.973 119 T HN 0.442 nan 8.240 nan 0.000 0.465 120 Q N 0.973 120.813 119.800 0.067 0.000 2.389 120 Q HA 0.644 4.985 4.340 0.001 0.000 0.277 120 Q C -1.005 174.998 176.000 0.005 0.000 1.082 120 Q CA -0.938 54.885 55.803 0.034 0.000 0.810 120 Q CB 1.902 30.694 28.738 0.089 0.000 1.374 120 Q HN 0.825 nan 8.270 nan 0.000 0.422 121 G N 2.408 111.176 108.800 -0.054 0.000 2.417 121 G HA2 0.567 4.528 3.960 0.001 0.000 0.320 121 G HA3 0.567 4.528 3.960 0.001 0.000 0.320 121 G C -1.542 173.335 174.900 -0.037 0.000 1.204 121 G CA -0.294 44.776 45.100 -0.050 0.000 0.923 121 G HN 0.354 nan 8.290 nan 0.000 0.466 122 L N 2.203 123.435 121.223 0.016 0.000 2.333 122 L HA 0.453 4.793 4.340 0.001 0.000 0.280 122 L C 0.886 177.778 176.870 0.037 0.000 1.004 122 L CA -0.894 54.000 54.840 0.091 0.000 0.820 122 L CB 1.776 43.911 42.059 0.127 0.000 1.247 122 L HN 0.631 nan 8.230 nan 0.000 0.416 123 S N 3.236 118.945 115.700 0.015 0.000 2.531 123 S HA 0.355 4.825 4.470 0.001 0.000 0.279 123 S C 0.272 174.934 174.600 0.103 0.000 1.305 123 S CA -0.731 57.421 58.200 -0.080 0.000 1.058 123 S CB 0.476 63.405 63.200 -0.451 0.000 0.899 123 S HN 0.363 nan 8.310 nan 0.000 0.493 124 K N 2.174 122.642 120.400 0.114 0.000 2.276 124 K HA 0.098 4.419 4.320 0.001 0.000 0.259 124 K C 0.864 177.599 176.600 0.227 0.000 1.001 124 K CA -0.370 55.994 56.287 0.129 0.000 0.927 124 K CB 0.306 32.851 32.500 0.075 0.000 0.969 124 K HN 0.668 nan 8.250 nan 0.000 0.490 125 D N 1.483 121.976 120.400 0.155 0.000 2.116 125 D HA -0.170 4.471 4.640 0.001 0.000 0.193 125 D C 0.901 177.292 176.300 0.152 0.000 0.998 125 D CA 1.647 55.743 54.000 0.161 0.000 0.836 125 D CB 0.232 41.084 40.800 0.087 0.000 0.951 125 D HN 0.407 nan 8.370 nan 0.000 0.449 126 Q N 0.524 120.387 119.800 0.105 0.000 2.225 126 Q HA 0.151 4.491 4.340 0.001 0.000 0.222 126 Q C 0.059 176.095 176.000 0.062 0.000 0.887 126 Q CA -0.386 55.446 55.803 0.048 0.000 0.958 126 Q CB -1.403 27.356 28.738 0.035 0.000 1.058 126 Q HN 0.320 nan 8.270 nan 0.000 0.459 127 F N 0.036 120.017 119.950 0.053 0.000 2.553 127 F HA 0.431 4.959 4.527 0.001 0.000 0.356 127 F C 0.161 176.041 175.800 0.134 0.000 1.142 127 F CA -0.703 57.335 58.000 0.063 0.000 1.322 127 F CB 0.762 39.797 39.000 0.058 0.000 1.126 127 F HN -0.142 nan 8.300 nan 0.000 0.599 128 R N 2.972 123.600 120.500 0.212 0.000 2.888 128 R HA 0.541 4.882 4.340 0.001 0.000 0.266 128 R C -1.544 174.957 176.300 0.335 0.000 1.020 128 R CA -0.942 55.201 56.100 0.071 0.000 0.963 128 R CB 2.155 32.488 30.300 0.056 0.000 1.197 128 R HN 0.966 nan 8.270 nan 0.000 0.481 129 Y N -2.716 117.619 120.300 0.058 0.000 2.689 129 Y HA 0.778 5.328 4.550 0.001 0.000 0.333 129 Y C -2.025 173.840 175.900 -0.059 0.000 1.208 129 Y CA -1.266 56.889 58.100 0.090 0.000 1.055 129 Y CB 1.407 39.987 38.460 0.200 0.000 1.304 129 Y HN 0.716 nan 8.280 nan 0.000 0.455 130 A N 2.519 125.284 122.820 -0.093 0.000 2.422 130 A HA 0.752 5.073 4.320 0.001 0.000 0.302 130 A C -2.218 175.250 177.584 -0.194 0.000 1.041 130 A CA -0.770 51.025 52.037 -0.403 0.000 0.708 130 A CB 1.639 20.279 19.000 -0.601 0.000 1.257 130 A HN 0.896 nan 8.150 nan 0.000 0.414 131 L N 2.502 123.557 121.223 -0.280 0.000 2.365 131 L HA 0.603 4.944 4.340 0.001 0.000 0.273 131 L C -1.034 175.688 176.870 -0.247 0.000 1.000 131 L CA -0.661 54.147 54.840 -0.052 0.000 0.819 131 L CB 1.546 43.654 42.059 0.080 0.000 1.284 131 L HN 0.794 nan 8.230 nan 0.000 0.418 132 W N 2.781 124.087 121.300 0.010 0.000 2.762 132 W HA 0.435 5.095 4.660 0.001 0.000 0.355 132 W C -2.347 174.017 176.519 -0.257 0.000 1.124 132 W CA -1.557 55.740 57.345 -0.080 0.000 1.141 132 W CB 1.623 31.092 29.460 0.014 0.000 1.432 132 W HN 0.244 nan 8.180 nan 0.000 0.586 133 P HA -0.002 nan 4.420 nan 0.000 0.276 133 P C -0.492 176.500 177.300 -0.514 0.000 1.252 133 P CA -0.075 62.817 63.100 -0.347 0.000 0.802 133 P CB 0.629 32.118 31.700 -0.351 0.000 1.035 134 D N 0.855 121.092 120.400 -0.271 0.000 2.517 134 D HA 0.094 4.735 4.640 0.001 0.000 0.220 134 D C 0.652 176.907 176.300 -0.075 0.000 1.158 134 D CA -0.085 53.824 54.000 -0.152 0.000 0.992 134 D CB -0.965 39.813 40.800 -0.036 0.000 1.058 134 D HN 0.171 nan 8.370 nan 0.000 0.516 135 F N 1.363 121.366 119.950 0.088 0.000 2.106 135 F HA -0.295 4.233 4.527 0.001 0.000 0.299 135 F C 2.472 178.318 175.800 0.077 0.000 1.082 135 F CA 1.375 59.421 58.000 0.077 0.000 1.244 135 F CB -0.570 38.464 39.000 0.057 0.000 0.997 135 F HN 0.374 nan 8.300 nan 0.000 0.486 136 S N -1.032 114.836 115.700 0.279 0.000 2.942 136 S HA 0.127 4.598 4.470 0.001 0.000 0.244 136 S C 0.299 174.987 174.600 0.146 0.000 1.011 136 S CA -0.140 58.178 58.200 0.196 0.000 1.102 136 S CB -0.396 62.927 63.200 0.206 0.000 0.812 136 S HN 0.181 nan 8.310 nan 0.000 0.486 137 S N 0.583 116.359 115.700 0.125 0.000 2.568 137 S HA 0.433 4.904 4.470 0.001 0.000 0.302 137 S C 0.790 175.433 174.600 0.071 0.000 1.082 137 S CA -0.876 57.379 58.200 0.090 0.000 1.009 137 S CB 0.854 64.099 63.200 0.075 0.000 1.069 137 S HN 0.372 nan 8.310 nan 0.000 0.500 138 N N 1.669 120.402 118.700 0.055 0.000 2.550 138 N HA 0.031 4.772 4.740 0.001 0.000 0.186 138 N C -0.091 175.444 175.510 0.042 0.000 1.110 138 N CA 0.379 53.456 53.050 0.045 0.000 0.912 138 N CB -0.009 38.499 38.487 0.034 0.000 0.968 138 N HN 0.361 nan 8.380 nan 0.000 0.448 139 S N 0.085 115.810 115.700 0.042 0.000 2.578 139 S HA 0.236 4.707 4.470 0.001 0.000 0.283 139 S C 1.103 175.724 174.600 0.035 0.000 1.195 139 S CA -0.602 57.618 58.200 0.034 0.000 1.050 139 S CB 2.654 65.871 63.200 0.028 0.000 1.012 139 S HN 0.125 nan 8.310 nan 0.000 0.511 140 K N 0.664 121.082 120.400 0.030 0.000 2.373 140 K HA 0.058 4.379 4.320 0.001 0.000 0.200 140 K C -0.189 176.422 176.600 0.018 0.000 1.054 140 K CA 0.241 56.548 56.287 0.034 0.000 1.065 140 K CB 0.254 32.779 32.500 0.042 0.000 0.886 140 K HN 0.650 nan 8.250 nan 0.000 0.546 141 D N 0.149 120.555 120.400 0.010 0.000 2.525 141 D HA -0.056 4.585 4.640 0.001 0.000 0.229 141 D C 1.028 177.321 176.300 -0.012 0.000 1.202 141 D CA 0.044 54.044 54.000 -0.000 0.000 0.828 141 D CB 0.329 41.131 40.800 0.004 0.000 1.008 141 D HN 0.099 nan 8.370 nan 0.000 0.493 142 T N -1.949 112.593 114.554 -0.020 0.000 2.929 142 T HA -0.130 4.220 4.350 0.001 0.000 0.271 142 T C 0.748 175.418 174.700 -0.051 0.000 1.085 142 T CA 0.176 62.257 62.100 -0.032 0.000 1.125 142 T CB -0.193 68.649 68.868 -0.044 0.000 0.874 142 T HN 0.185 nan 8.240 nan 0.000 0.494 143 L N 3.016 124.205 121.223 -0.057 0.000 2.280 143 L HA 0.537 4.878 4.340 0.001 0.000 0.287 143 L C 0.048 176.891 176.870 -0.046 0.000 1.023 143 L CA -1.427 53.376 54.840 -0.063 0.000 0.819 143 L CB 0.557 42.570 42.059 -0.076 0.000 1.212 143 L HN 0.530 nan 8.230 nan 0.000 0.420 144 C N 3.841 123.115 119.300 -0.043 0.000 2.335 144 C HA 0.754 5.214 4.460 0.001 0.000 0.363 144 C C -2.057 172.911 174.990 -0.037 0.000 1.198 144 C CA -1.898 57.100 59.018 -0.033 0.000 2.279 144 C CB 0.625 28.349 27.740 -0.027 0.000 2.334 144 C HN 0.778 nan 8.230 nan 0.000 0.559 145 P HA 0.103 nan 4.420 nan 0.000 0.264 145 P C -0.769 176.512 177.300 -0.032 0.000 1.183 145 P CA 0.813 63.890 63.100 -0.038 0.000 0.763 145 P CB 0.445 32.124 31.700 -0.034 0.000 0.807 146 Q N 2.672 122.451 119.800 -0.035 0.000 2.226 146 Q HA 0.460 4.801 4.340 0.001 0.000 0.256 146 Q C -2.127 173.864 176.000 -0.016 0.000 0.962 146 Q CA -1.943 53.859 55.803 -0.001 0.000 0.887 146 Q CB 0.288 29.037 28.738 0.017 0.000 1.282 146 Q HN 0.372 nan 8.270 nan 0.000 0.449 147 P HA 0.142 nan 4.420 nan 0.000 0.271 147 P C 0.559 177.832 177.300 -0.045 0.000 1.216 147 P CA -0.165 62.924 63.100 -0.018 0.000 0.776 147 P CB 0.630 32.326 31.700 -0.006 0.000 0.881 148 M N 3.157 122.715 119.600 -0.070 0.000 2.193 148 M HA 0.021 4.502 4.480 0.001 0.000 0.265 148 M C -0.778 175.453 176.300 -0.115 0.000 1.071 148 M CA 1.373 56.613 55.300 -0.100 0.000 1.140 148 M CB -2.718 29.832 32.600 -0.083 0.000 1.369 148 M HN 0.230 nan 8.290 nan 0.000 0.423 149 P HA -0.194 nan 4.420 nan 0.000 0.219 149 P C 0.935 178.155 177.300 -0.134 0.000 1.158 149 P CA 1.725 64.767 63.100 -0.096 0.000 0.895 149 P CB -0.191 31.462 31.700 -0.079 0.000 0.792 150 R N -1.722 118.682 120.500 -0.159 0.000 2.362 150 R HA 0.253 4.594 4.340 0.001 0.000 0.227 150 R C 0.531 176.618 176.300 -0.354 0.000 0.905 150 R CA -0.351 55.612 56.100 -0.228 0.000 1.067 150 R CB -0.054 30.086 30.300 -0.268 0.000 1.078 150 R HN 0.220 nan 8.270 nan 0.000 0.516 151 L N 2.451 123.441 121.223 -0.388 0.000 2.410 151 L HA 0.183 4.524 4.340 0.001 0.000 0.273 151 L C -0.137 176.512 176.870 -0.368 0.000 1.144 151 L CA 0.310 54.835 54.840 -0.526 0.000 0.863 151 L CB 0.616 42.445 42.059 -0.383 0.000 1.140 151 L HN 0.068 nan 8.230 nan 0.000 0.463 152 M N 4.899 124.262 119.600 -0.395 0.000 2.277 152 M HA 0.316 4.797 4.480 0.001 0.000 0.350 152 M C -0.180 175.982 176.300 -0.230 0.000 1.180 152 M CA -0.234 54.910 55.300 -0.261 0.000 1.103 152 M CB 1.188 33.657 32.600 -0.219 0.000 1.577 152 M HN 0.324 nan 8.290 nan 0.000 0.459 153 K N 1.968 122.274 120.400 -0.157 0.000 2.276 153 K HA 0.346 4.667 4.320 0.001 0.000 0.283 153 K C -0.642 175.915 176.600 -0.072 0.000 1.044 153 K CA -0.254 55.963 56.287 -0.116 0.000 0.944 153 K CB 0.739 33.191 32.500 -0.080 0.000 1.012 153 K HN 0.826 nan 8.250 nan 0.000 0.472 154 T N 0.480 115.009 114.554 -0.041 0.000 2.942 154 T HA 0.704 5.055 4.350 0.001 0.000 0.289 154 T C 0.383 175.154 174.700 0.118 0.000 1.044 154 T CA -0.947 61.195 62.100 0.070 0.000 1.023 154 T CB 1.840 70.807 68.868 0.164 0.000 1.123 154 T HN 0.564 nan 8.240 nan 0.000 0.512 155 G N -0.606 108.289 108.800 0.159 0.000 2.938 155 G HA2 0.360 4.320 3.960 0.001 0.000 0.258 155 G HA3 0.360 4.320 3.960 0.001 0.000 0.258 155 G C 0.189 175.196 174.900 0.179 0.000 1.356 155 G CA -0.466 44.717 45.100 0.138 0.000 1.052 155 G HN 0.753 nan 8.290 nan 0.000 0.550 156 D N -0.522 119.956 120.400 0.129 0.000 2.277 156 D HA -0.048 4.592 4.640 0.001 0.000 0.208 156 D C 2.646 179.014 176.300 0.113 0.000 0.962 156 D CA 1.258 55.329 54.000 0.118 0.000 0.865 156 D CB 0.125 40.971 40.800 0.077 0.000 0.939 156 D HN 0.449 nan 8.370 nan 0.000 0.510 157 K N 1.782 122.252 120.400 0.117 0.000 1.985 157 K HA -0.170 4.151 4.320 0.001 0.000 0.210 157 K C 1.865 178.557 176.600 0.155 0.000 1.047 157 K CA 1.752 58.106 56.287 0.112 0.000 0.932 157 K CB -1.101 31.461 32.500 0.103 0.000 0.716 157 K HN 0.322 nan 8.250 nan 0.000 0.439 158 E N 0.688 121.027 120.200 0.231 0.000 2.204 158 E HA -0.198 4.152 4.350 0.001 0.000 0.194 158 E C 1.898 178.627 176.600 0.214 0.000 0.989 158 E CA 1.563 58.174 56.400 0.352 0.000 0.824 158 E CB -0.295 29.704 29.700 0.499 0.000 0.756 158 E HN 0.685 nan 8.360 nan 0.000 0.477 159 E N 1.106 121.440 120.200 0.222 0.000 2.110 159 E HA -0.176 4.174 4.350 0.001 0.000 0.193 159 E C 2.133 178.678 176.600 -0.091 0.000 0.988 159 E CA 1.222 57.692 56.400 0.116 0.000 0.804 159 E CB 0.036 29.879 29.700 0.239 0.000 0.745 159 E HN 0.129 nan 8.360 nan 0.000 0.458 160 Q N -0.661 119.122 119.800 -0.029 0.000 2.049 160 Q HA -0.110 4.230 4.340 0.001 0.000 0.198 160 Q C 2.088 178.008 176.000 -0.133 0.000 0.971 160 Q CA 1.122 56.877 55.803 -0.081 0.000 0.833 160 Q CB -0.533 28.198 28.738 -0.012 0.000 0.896 160 Q HN 0.382 nan 8.270 nan 0.000 0.434 161 F N 1.268 121.059 119.950 -0.266 0.000 2.269 161 F HA -0.137 4.391 4.527 0.001 0.000 0.301 161 F C 2.079 177.513 175.800 -0.610 0.000 1.082 161 F CA 1.124 58.865 58.000 -0.432 0.000 1.360 161 F CB -0.091 38.609 39.000 -0.500 0.000 1.041 161 F HN 0.047 nan 8.300 nan 0.000 0.512 162 A N -0.053 122.467 122.820 -0.500 0.000 1.929 162 A HA -0.045 4.275 4.320 0.001 0.000 0.216 162 A C 2.207 179.600 177.584 -0.318 0.000 1.176 162 A CA 1.317 53.013 52.037 -0.568 0.000 0.628 162 A CB -0.880 17.470 19.000 -1.084 0.000 0.816 162 A HN 0.427 nan 8.150 nan 0.000 0.444 163 L N -0.986 119.992 121.223 -0.407 0.000 2.027 163 L HA -0.158 4.183 4.340 0.001 0.000 0.206 163 L C 2.432 179.125 176.870 -0.295 0.000 1.074 163 L CA 0.703 55.255 54.840 -0.481 0.000 0.745 163 L CB -0.652 41.078 42.059 -0.549 0.000 0.898 163 L HN 0.264 nan 8.230 nan 0.000 0.433 164 L N -0.322 120.701 121.223 -0.332 0.000 1.971 164 L HA -0.272 4.069 4.340 0.001 0.000 0.215 164 L C 2.459 179.156 176.870 -0.289 0.000 1.072 164 L CA 1.856 56.508 54.840 -0.314 0.000 0.758 164 L CB -0.886 40.925 42.059 -0.413 0.000 0.889 164 L HN 0.130 nan 8.230 nan 0.000 0.433 165 L N -0.544 120.409 121.223 -0.449 0.000 2.013 165 L HA -0.303 4.037 4.340 0.001 0.000 0.212 165 L C 2.467 179.360 176.870 0.039 0.000 1.073 165 L CA 1.915 56.582 54.840 -0.287 0.000 0.753 165 L CB -0.674 41.115 42.059 -0.450 0.000 0.890 165 L HN 0.544 nan 8.230 nan 0.000 0.432 166 N N 0.417 119.148 118.700 0.052 0.000 2.309 166 N HA -0.223 4.518 4.740 0.001 0.000 0.182 166 N C 1.855 177.521 175.510 0.259 0.000 1.018 166 N CA 1.197 54.382 53.050 0.225 0.000 0.876 166 N CB 0.137 38.815 38.487 0.318 0.000 0.972 166 N HN 0.353 nan 8.380 nan 0.000 0.434 167 K N 0.853 121.319 120.400 0.110 0.000 2.007 167 K HA -0.016 4.305 4.320 0.001 0.000 0.206 167 K C 2.189 178.839 176.600 0.083 0.000 1.047 167 K CA 0.844 57.171 56.287 0.068 0.000 0.937 167 K CB -0.072 32.413 32.500 -0.025 0.000 0.718 167 K HN 0.125 nan 8.250 nan 0.000 0.438 168 I N -0.027 120.596 120.570 0.088 0.000 2.361 168 I HA -0.240 3.931 4.170 0.001 0.000 0.251 168 I C 2.171 178.417 176.117 0.215 0.000 1.133 168 I CA 1.025 62.399 61.300 0.124 0.000 1.413 168 I CB -0.304 37.766 38.000 0.117 0.000 1.073 168 I HN 0.437 nan 8.210 nan 0.000 0.424 169 W N 2.410 123.760 121.300 0.083 0.000 2.407 169 W HA -0.218 4.442 4.660 0.001 0.000 0.305 169 W C 2.125 178.548 176.519 -0.160 0.000 1.196 169 W CA 1.829 59.098 57.345 -0.126 0.000 1.311 169 W CB -0.282 29.120 29.460 -0.097 0.000 1.135 169 W HN 0.154 nan 8.180 nan 0.000 0.514 170 D N 0.075 120.450 120.400 -0.043 0.000 2.123 170 D HA -0.250 4.391 4.640 0.001 0.000 0.196 170 D C 1.857 177.991 176.300 -0.277 0.000 0.992 170 D CA 2.255 56.108 54.000 -0.244 0.000 0.833 170 D CB -0.236 40.575 40.800 0.018 0.000 0.954 170 D HN 0.396 nan 8.370 nan 0.000 0.455 171 E N -0.130 119.980 120.200 -0.150 0.000 2.031 171 E HA -0.189 4.162 4.350 0.001 0.000 0.193 171 E C 2.062 178.555 176.600 -0.178 0.000 0.994 171 E CA 0.790 57.114 56.400 -0.127 0.000 0.800 171 E CB -0.243 29.420 29.700 -0.061 0.000 0.752 171 E HN 0.473 nan 8.360 nan 0.000 0.447 172 Q N 0.135 119.815 119.800 -0.200 0.000 2.557 172 Q HA -0.054 4.286 4.340 0.001 0.000 0.217 172 Q C 0.708 176.500 176.000 -0.346 0.000 0.978 172 Q CA 1.160 56.835 55.803 -0.213 0.000 0.950 172 Q CB 0.088 28.749 28.738 -0.129 0.000 0.991 172 Q HN 0.299 nan 8.270 nan 0.000 0.533 173 T N -6.528 107.758 114.554 -0.446 0.000 3.488 173 T HA 0.191 4.541 4.350 0.001 0.000 0.312 173 T C 0.122 174.603 174.700 -0.365 0.000 0.931 173 T CA 0.155 61.967 62.100 -0.479 0.000 0.982 173 T CB -0.626 67.759 68.868 -0.806 0.000 1.198 173 T HN 0.207 nan 8.240 nan 0.000 0.545 174 N N 0.000 118.539 118.700 -0.269 0.000 1.763 174 N HA 0.000 4.741 4.740 0.001 0.000 0.220 174 N CA 0.000 52.938 53.050 -0.187 0.000 0.885 174 N CB 0.000 38.399 38.487 -0.147 0.000 1.341 174 N HN 0.000 nan 8.380 nan 0.000 0.667