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 1eum_1_B DATA FIRST_RESID 2 DATA SEQUENCE LKPEMIEKLN EQMNLELYSS LLYQQMSAWC SYHTFEGAAA FLRRHAQEEM DATA SEQUENCE THMQRLFDYL TDTGNLPRIN TVESPFAEYS SLDELFQETY KHEQLITQKI DATA SEQUENCE NELAHAAMTN QDYPTFNFLQ WYVSEQHEEE KLFKSIIDKL SLAGKSGEGL DATA SEQUENCE YFIDKELSTL D 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.854 176.870 -0.027 0.000 1.165 2 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 2 L CB 0.000 42.035 42.059 -0.040 0.000 0.961 3 K N 2.286 122.674 120.400 -0.019 0.000 2.202 3 K HA 0.229 4.551 4.320 0.002 0.000 0.264 3 K C -1.681 174.906 176.600 -0.022 0.000 1.010 3 K CA -1.471 54.802 56.287 -0.023 0.000 0.940 3 K CB 0.985 33.470 32.500 -0.025 0.000 0.983 3 K HN 0.220 nan 8.250 nan 0.000 0.475 4 P HA -0.260 nan 4.420 nan 0.000 0.216 4 P C 1.016 178.305 177.300 -0.018 0.000 1.153 4 P CA 1.329 64.416 63.100 -0.022 0.000 0.858 4 P CB 0.198 31.885 31.700 -0.022 0.000 0.789 5 E N -0.816 119.373 120.200 -0.019 0.000 2.058 5 E HA -0.212 4.139 4.350 0.002 0.000 0.194 5 E C 1.736 178.330 176.600 -0.010 0.000 0.997 5 E CA 1.537 57.927 56.400 -0.017 0.000 0.801 5 E CB -0.338 29.347 29.700 -0.024 0.000 0.746 5 E HN 0.005 nan 8.360 nan 0.000 0.450 6 M N 0.345 119.941 119.600 -0.006 0.000 2.175 6 M HA -0.075 4.406 4.480 0.002 0.000 0.264 6 M C 2.383 178.695 176.300 0.020 0.000 1.063 6 M CA 1.054 56.362 55.300 0.013 0.000 1.119 6 M CB -0.733 31.882 32.600 0.025 0.000 1.377 6 M HN 0.236 nan 8.290 nan 0.000 0.415 7 I N 0.032 120.603 120.570 0.003 0.000 2.179 7 I HA -0.271 3.900 4.170 0.002 0.000 0.242 7 I C 2.222 178.337 176.117 -0.004 0.000 1.088 7 I CA 1.241 62.536 61.300 -0.007 0.000 1.357 7 I CB -0.334 37.648 38.000 -0.030 0.000 1.051 7 I HN 0.219 nan 8.210 nan 0.000 0.409 8 E N 0.950 121.146 120.200 -0.006 0.000 2.072 8 E HA -0.178 4.173 4.350 0.002 0.000 0.191 8 E C 2.134 178.736 176.600 0.002 0.000 0.985 8 E CA 1.160 57.557 56.400 -0.005 0.000 0.801 8 E CB -0.060 29.635 29.700 -0.008 0.000 0.750 8 E HN 0.320 nan 8.360 nan 0.000 0.452 9 K N -0.048 120.355 120.400 0.005 0.000 2.097 9 K HA -0.055 4.267 4.320 0.002 0.000 0.205 9 K C 2.117 178.725 176.600 0.014 0.000 1.050 9 K CA 0.813 57.104 56.287 0.007 0.000 0.938 9 K CB -0.122 32.382 32.500 0.006 0.000 0.718 9 K HN 0.127 nan 8.250 nan 0.000 0.442 10 L N 0.757 121.997 121.223 0.028 0.000 2.056 10 L HA -0.185 4.156 4.340 0.002 0.000 0.207 10 L C 2.218 179.114 176.870 0.044 0.000 1.078 10 L CA 1.089 55.957 54.840 0.047 0.000 0.749 10 L CB -0.444 41.665 42.059 0.083 0.000 0.901 10 L HN 0.209 nan 8.230 nan 0.000 0.433 11 N N -0.163 118.554 118.700 0.029 0.000 2.120 11 N HA -0.241 4.500 4.740 0.002 0.000 0.188 11 N C 1.821 177.354 175.510 0.039 0.000 1.024 11 N CA 1.085 54.152 53.050 0.029 0.000 0.852 11 N CB 0.078 38.570 38.487 0.008 0.000 1.003 11 N HN 0.109 nan 8.380 nan 0.000 0.424 12 E N 0.462 120.677 120.200 0.024 0.000 2.051 12 E HA -0.198 4.154 4.350 0.002 0.000 0.192 12 E C 1.823 178.439 176.600 0.026 0.000 0.991 12 E CA 1.075 57.486 56.400 0.019 0.000 0.799 12 E CB -0.463 29.239 29.700 0.004 0.000 0.748 12 E HN 0.355 nan 8.360 nan 0.000 0.449 13 Q N -0.098 119.713 119.800 0.019 0.000 2.124 13 Q HA -0.111 4.231 4.340 0.002 0.000 0.202 13 Q C 2.221 178.255 176.000 0.056 0.000 0.977 13 Q CA 2.005 57.815 55.803 0.011 0.000 0.850 13 Q CB -0.403 28.312 28.738 -0.038 0.000 0.901 13 Q HN 0.450 nan 8.270 nan 0.000 0.429 14 M N -0.432 119.218 119.600 0.084 0.000 2.117 14 M HA -0.203 4.279 4.480 0.002 0.000 0.262 14 M C 1.297 177.681 176.300 0.140 0.000 1.065 14 M CA 1.743 57.128 55.300 0.141 0.000 1.114 14 M CB -0.186 32.514 32.600 0.167 0.000 1.361 14 M HN 0.271 nan 8.290 nan 0.000 0.408 15 N N 0.644 119.411 118.700 0.111 0.000 2.244 15 N HA -0.136 4.606 4.740 0.002 0.000 0.183 15 N C 1.717 177.304 175.510 0.129 0.000 1.016 15 N CA 1.168 54.285 53.050 0.111 0.000 0.866 15 N CB -0.276 38.259 38.487 0.079 0.000 0.980 15 N HN 0.321 nan 8.380 nan 0.000 0.430 16 L N 2.273 123.560 121.223 0.105 0.000 2.093 16 L HA -0.065 4.277 4.340 0.002 0.000 0.208 16 L C 2.011 178.992 176.870 0.185 0.000 1.085 16 L CA 1.695 56.610 54.840 0.125 0.000 0.755 16 L CB -0.505 41.586 42.059 0.055 0.000 0.904 16 L HN -0.016 nan 8.230 nan 0.000 0.435 17 E N -0.428 119.869 120.200 0.162 0.000 2.106 17 E HA -0.201 4.151 4.350 0.002 0.000 0.192 17 E C 2.152 178.834 176.600 0.138 0.000 0.984 17 E CA 1.304 57.812 56.400 0.180 0.000 0.806 17 E CB -0.506 29.337 29.700 0.238 0.000 0.750 17 E HN 0.441 nan 8.360 nan 0.000 0.458 18 L N 0.475 121.781 121.223 0.138 0.000 2.017 18 L HA -0.200 4.142 4.340 0.002 0.000 0.208 18 L C 2.395 179.305 176.870 0.068 0.000 1.073 18 L CA 1.760 56.659 54.840 0.097 0.000 0.745 18 L CB -1.062 41.063 42.059 0.109 0.000 0.894 18 L HN 0.098 nan 8.230 nan 0.000 0.432 19 Y N -0.019 120.287 120.300 0.011 0.000 2.165 19 Y HA -0.240 4.312 4.550 0.002 0.000 0.286 19 Y C 2.517 178.360 175.900 -0.096 0.000 1.155 19 Y CA 2.010 60.098 58.100 -0.020 0.000 1.164 19 Y CB -0.445 38.019 38.460 0.007 0.000 0.978 19 Y HN 0.300 nan 8.280 nan 0.000 0.513 20 S N -0.766 114.927 115.700 -0.011 0.000 2.382 20 S HA -0.235 4.236 4.470 0.002 0.000 0.228 20 S C 2.211 176.478 174.600 -0.554 0.000 1.027 20 S CA 1.255 59.296 58.200 -0.265 0.000 0.991 20 S CB -0.701 62.542 63.200 0.073 0.000 0.823 20 S HN 0.603 nan 8.310 nan 0.000 0.469 21 S N 1.487 117.043 115.700 -0.241 0.000 2.368 21 S HA 0.005 4.477 4.470 0.002 0.000 0.225 21 S C 1.764 176.257 174.600 -0.179 0.000 1.030 21 S CA 0.908 59.023 58.200 -0.143 0.000 0.999 21 S CB -0.444 62.735 63.200 -0.035 0.000 0.844 21 S HN 0.478 nan 8.310 nan 0.000 0.459 22 L N 0.834 121.915 121.223 -0.237 0.000 2.217 22 L HA 0.007 4.348 4.340 0.002 0.000 0.211 22 L C 2.462 179.157 176.870 -0.292 0.000 1.107 22 L CA 0.601 55.313 54.840 -0.214 0.000 0.783 22 L CB -0.550 41.391 42.059 -0.196 0.000 0.919 22 L HN 0.358 nan 8.230 nan 0.000 0.442 23 L N -0.944 119.956 121.223 -0.538 0.000 2.056 23 L HA -0.201 4.140 4.340 0.002 0.000 0.207 23 L C 2.467 179.202 176.870 -0.225 0.000 1.078 23 L CA 1.872 56.399 54.840 -0.522 0.000 0.749 23 L CB -0.594 40.966 42.059 -0.832 0.000 0.901 23 L HN 0.070 nan 8.230 nan 0.000 0.433 24 Y N -0.342 119.859 120.300 -0.165 0.000 2.293 24 Y HA -0.158 4.393 4.550 0.002 0.000 0.291 24 Y C 2.787 178.665 175.900 -0.037 0.000 1.137 24 Y CA 1.219 59.268 58.100 -0.085 0.000 1.202 24 Y CB -1.111 37.339 38.460 -0.018 0.000 0.990 24 Y HN 0.378 nan 8.280 nan 0.000 0.537 25 Q N 0.506 120.366 119.800 0.099 0.000 2.020 25 Q HA -0.250 4.091 4.340 0.002 0.000 0.202 25 Q C 2.336 178.387 176.000 0.084 0.000 0.982 25 Q CA 2.078 57.928 55.803 0.079 0.000 0.838 25 Q CB -0.249 28.511 28.738 0.036 0.000 0.899 25 Q HN 0.337 nan 8.270 nan 0.000 0.423 26 Q N -0.396 119.434 119.800 0.051 0.000 2.135 26 Q HA -0.106 4.236 4.340 0.002 0.000 0.204 26 Q C 1.854 177.919 176.000 0.109 0.000 0.981 26 Q CA 1.938 57.791 55.803 0.083 0.000 0.856 26 Q CB -0.131 28.631 28.738 0.041 0.000 0.902 26 Q HN 0.525 nan 8.270 nan 0.000 0.425 27 M N -0.620 119.025 119.600 0.076 0.000 2.229 27 M HA -0.130 4.351 4.480 0.002 0.000 0.264 27 M C 2.175 178.556 176.300 0.135 0.000 1.063 27 M CA 1.522 56.849 55.300 0.045 0.000 1.114 27 M CB -0.201 32.345 32.600 -0.089 0.000 1.387 27 M HN 0.348 nan 8.290 nan 0.000 0.420 28 S N 0.579 116.367 115.700 0.147 0.000 2.383 28 S HA -0.072 4.400 4.470 0.002 0.000 0.227 28 S C 2.056 176.794 174.600 0.230 0.000 1.026 28 S CA 0.983 59.293 58.200 0.183 0.000 0.981 28 S CB -0.559 62.734 63.200 0.155 0.000 0.818 28 S HN 0.439 nan 8.310 nan 0.000 0.472 29 A N 0.904 123.858 122.820 0.223 0.000 1.902 29 A HA -0.043 4.278 4.320 0.002 0.000 0.217 29 A C 1.890 179.671 177.584 0.327 0.000 1.181 29 A CA 1.325 53.503 52.037 0.236 0.000 0.623 29 A CB -1.486 17.639 19.000 0.207 0.000 0.818 29 A HN 0.815 nan 8.150 nan 0.000 0.443 30 W N 0.135 121.546 121.300 0.185 0.000 2.338 30 W HA -0.249 4.412 4.660 0.002 0.000 0.304 30 W C 2.280 179.033 176.519 0.390 0.000 1.212 30 W CA 1.922 59.440 57.345 0.288 0.000 1.264 30 W CB -0.448 29.132 29.460 0.201 0.000 1.142 30 W HN 0.377 nan 8.180 nan 0.000 0.512 31 C N -0.523 119.146 119.300 0.616 0.000 2.436 31 C HA -0.174 4.288 4.460 0.002 0.000 0.277 31 C C 2.943 178.122 174.990 0.315 0.000 1.241 31 C CA 1.644 60.987 59.018 0.541 0.000 1.721 31 C CB -1.394 26.618 27.740 0.453 0.000 2.043 31 C HN 0.358 nan 8.230 nan 0.000 0.472 32 S N -0.560 115.285 115.700 0.242 0.000 2.353 32 S HA -0.229 4.243 4.470 0.002 0.000 0.222 32 S C 1.651 176.287 174.600 0.061 0.000 1.035 32 S CA 1.696 59.979 58.200 0.139 0.000 1.025 32 S CB -0.652 62.633 63.200 0.142 0.000 0.902 32 S HN 0.691 nan 8.310 nan 0.000 0.440 33 Y N 1.433 121.703 120.300 -0.049 0.000 2.315 33 Y HA -0.187 4.364 4.550 0.002 0.000 0.288 33 Y C 1.634 177.273 175.900 -0.436 0.000 1.154 33 Y CA 1.706 59.685 58.100 -0.202 0.000 1.229 33 Y CB -0.211 38.141 38.460 -0.181 0.000 0.980 33 Y HN 0.401 nan 8.280 nan 0.000 0.540 34 H N -0.710 118.161 119.070 -0.331 0.000 2.505 34 H HA 0.180 4.737 4.556 0.002 0.000 0.286 34 H C 0.982 175.926 175.328 -0.641 0.000 1.072 34 H CA 0.685 56.421 56.048 -0.520 0.000 1.141 34 H CB -0.004 29.331 29.762 -0.711 0.000 1.550 34 H HN 0.295 nan 8.280 nan 0.000 0.547 35 T N -3.349 110.975 114.554 -0.383 0.000 5.658 35 T HA -0.262 4.089 4.350 0.002 0.000 0.271 35 T C 0.055 174.529 174.700 -0.376 0.000 2.170 35 T CA 0.722 62.588 62.100 -0.391 0.000 3.657 35 T CB -2.822 65.792 68.868 -0.423 0.000 0.929 35 T HN 0.323 nan 8.240 nan 0.000 1.134 36 F N 1.406 121.391 119.950 0.060 0.000 2.560 36 F HA 0.566 5.094 4.527 0.002 0.000 0.338 36 F C 1.635 177.493 175.800 0.096 0.000 1.201 36 F CA -0.967 57.089 58.000 0.093 0.000 1.291 36 F CB 0.609 39.707 39.000 0.163 0.000 1.627 36 F HN 0.090 nan 8.300 nan 0.000 0.588 37 E N 1.347 121.648 120.200 0.169 0.000 2.209 37 E HA -0.128 4.224 4.350 0.002 0.000 0.196 37 E C 2.321 179.009 176.600 0.146 0.000 0.993 37 E CA 1.276 57.754 56.400 0.130 0.000 0.819 37 E CB -0.181 29.558 29.700 0.065 0.000 0.745 37 E HN 0.595 nan 8.360 nan 0.000 0.477 38 G N 0.027 108.915 108.800 0.146 0.000 2.394 38 G HA2 -0.154 3.807 3.960 0.002 0.000 0.214 38 G HA3 -0.154 3.807 3.960 0.002 0.000 0.214 38 G C 1.693 176.703 174.900 0.182 0.000 1.176 38 G CA 0.904 46.075 45.100 0.117 0.000 0.786 38 G HN 0.410 nan 8.290 nan 0.000 0.533 39 A N 1.297 124.256 122.820 0.233 0.000 1.902 39 A HA 0.239 4.560 4.320 0.002 0.000 0.217 39 A C 2.821 180.618 177.584 0.355 0.000 1.181 39 A CA 2.312 54.546 52.037 0.328 0.000 0.623 39 A CB -0.871 18.358 19.000 0.382 0.000 0.818 39 A HN 0.800 nan 8.150 nan 0.000 0.443 40 A N -0.024 122.970 122.820 0.291 0.000 1.883 40 A HA 0.067 4.389 4.320 0.002 0.000 0.217 40 A C 2.531 180.240 177.584 0.208 0.000 1.186 40 A CA 2.428 54.609 52.037 0.239 0.000 0.624 40 A CB -1.121 18.006 19.000 0.210 0.000 0.822 40 A HN 1.138 nan 8.150 nan 0.000 0.444 41 A N -1.353 121.585 122.820 0.196 0.000 1.902 41 A HA -0.059 4.262 4.320 0.002 0.000 0.217 41 A C 2.079 179.775 177.584 0.187 0.000 1.181 41 A CA 1.665 53.798 52.037 0.160 0.000 0.623 41 A CB -0.722 18.360 19.000 0.137 0.000 0.818 41 A HN 0.737 nan 8.150 nan 0.000 0.443 42 F N 0.472 120.481 119.950 0.098 0.000 2.102 42 F HA -0.123 4.405 4.527 0.002 0.000 0.298 42 F C 1.892 177.775 175.800 0.138 0.000 1.105 42 F CA 1.770 59.830 58.000 0.099 0.000 1.239 42 F CB -0.249 38.790 39.000 0.065 0.000 0.991 42 F HN 0.137 nan 8.300 nan 0.000 0.474 43 L N 0.196 121.552 121.223 0.222 0.000 2.046 43 L HA -0.194 4.148 4.340 0.002 0.000 0.208 43 L C 2.709 179.622 176.870 0.072 0.000 1.077 43 L CA 1.660 56.559 54.840 0.098 0.000 0.747 43 L CB -0.723 41.422 42.059 0.145 0.000 0.896 43 L HN 0.137 nan 8.230 nan 0.000 0.432 44 R N 0.389 120.942 120.500 0.088 0.000 2.091 44 R HA -0.177 4.164 4.340 0.002 0.000 0.238 44 R C 2.427 178.743 176.300 0.027 0.000 1.136 44 R CA 1.436 57.579 56.100 0.072 0.000 0.959 44 R CB -0.144 30.200 30.300 0.073 0.000 0.856 44 R HN 0.247 nan 8.270 nan 0.000 0.437 45 R N -0.739 119.748 120.500 -0.021 0.000 2.081 45 R HA -0.126 4.215 4.340 0.002 0.000 0.235 45 R C 2.302 178.516 176.300 -0.145 0.000 1.131 45 R CA 1.535 57.584 56.100 -0.085 0.000 0.960 45 R CB -0.451 29.777 30.300 -0.119 0.000 0.856 45 R HN 0.490 nan 8.270 nan 0.000 0.436 46 H N -0.347 118.579 119.070 -0.241 0.000 2.457 46 H HA 0.015 4.573 4.556 0.002 0.000 0.294 46 H C 1.904 177.259 175.328 0.045 0.000 1.064 46 H CA 1.166 57.111 56.048 -0.171 0.000 1.330 46 H CB 0.262 29.838 29.762 -0.310 0.000 1.395 46 H HN 0.272 nan 8.280 nan 0.000 0.541 47 A N 0.654 123.577 122.820 0.171 0.000 1.898 47 A HA -0.184 4.137 4.320 0.002 0.000 0.216 47 A C 2.343 179.964 177.584 0.060 0.000 1.181 47 A CA 1.337 53.482 52.037 0.179 0.000 0.620 47 A CB -0.307 18.773 19.000 0.133 0.000 0.819 47 A HN 0.282 nan 8.150 nan 0.000 0.442 48 Q N -0.443 119.364 119.800 0.011 0.000 2.124 48 Q HA -0.157 4.184 4.340 0.002 0.000 0.202 48 Q C 1.977 177.954 176.000 -0.039 0.000 0.977 48 Q CA 1.850 57.644 55.803 -0.014 0.000 0.850 48 Q CB -0.180 28.544 28.738 -0.023 0.000 0.901 48 Q HN 0.825 nan 8.270 nan 0.000 0.429 49 E N -0.239 119.899 120.200 -0.102 0.000 2.047 49 E HA -0.234 4.118 4.350 0.002 0.000 0.191 49 E C 1.511 177.974 176.600 -0.229 0.000 0.987 49 E CA 1.103 57.404 56.400 -0.165 0.000 0.799 49 E CB 0.031 29.529 29.700 -0.338 0.000 0.752 49 E HN 0.182 nan 8.360 nan 0.000 0.449 50 E N -0.064 120.028 120.200 -0.180 0.000 2.204 50 E HA -0.165 4.186 4.350 0.002 0.000 0.195 50 E C 1.723 178.332 176.600 0.015 0.000 0.990 50 E CA 0.761 57.068 56.400 -0.154 0.000 0.821 50 E CB -0.065 29.662 29.700 0.046 0.000 0.750 50 E HN 0.230 nan 8.360 nan 0.000 0.477 51 M N -0.203 119.411 119.600 0.022 0.000 2.117 51 M HA -0.106 4.375 4.480 0.002 0.000 0.262 51 M C 1.883 178.240 176.300 0.095 0.000 1.065 51 M CA 1.561 56.891 55.300 0.051 0.000 1.114 51 M CB -0.968 31.643 32.600 0.020 0.000 1.361 51 M HN 0.053 nan 8.290 nan 0.000 0.408 52 T N -0.961 113.655 114.554 0.104 0.000 2.746 52 T HA -0.150 4.201 4.350 0.002 0.000 0.267 52 T C 1.667 176.549 174.700 0.305 0.000 1.039 52 T CA 1.399 63.597 62.100 0.162 0.000 1.142 52 T CB -0.523 68.450 68.868 0.175 0.000 0.866 52 T HN 0.547 nan 8.240 nan 0.000 0.444 53 H N 0.251 119.462 119.070 0.235 0.000 2.353 53 H HA -0.008 4.550 4.556 0.002 0.000 0.300 53 H C 2.486 178.035 175.328 0.368 0.000 1.090 53 H CA 1.126 57.408 56.048 0.390 0.000 1.327 53 H CB -0.113 29.933 29.762 0.473 0.000 1.383 53 H HN 0.166 nan 8.280 nan 0.000 0.508 54 M N 1.092 120.921 119.600 0.381 0.000 2.117 54 M HA -0.209 4.272 4.480 0.002 0.000 0.262 54 M C 2.019 178.481 176.300 0.269 0.000 1.065 54 M CA 1.657 57.127 55.300 0.283 0.000 1.114 54 M CB -0.252 32.459 32.600 0.184 0.000 1.361 54 M HN 0.198 nan 8.290 nan 0.000 0.408 55 Q N 0.043 119.959 119.800 0.194 0.000 2.084 55 Q HA -0.175 4.166 4.340 0.002 0.000 0.202 55 Q C 2.137 178.278 176.000 0.235 0.000 0.978 55 Q CA 2.076 57.966 55.803 0.145 0.000 0.844 55 Q CB -0.272 28.495 28.738 0.048 0.000 0.898 55 Q HN 0.484 nan 8.270 nan 0.000 0.426 56 R N -0.531 120.103 120.500 0.224 0.000 2.120 56 R HA -0.107 4.235 4.340 0.002 0.000 0.234 56 R C 1.926 178.491 176.300 0.443 0.000 1.123 56 R CA 1.041 57.283 56.100 0.237 0.000 0.975 56 R CB -0.136 30.174 30.300 0.017 0.000 0.866 56 R HN 0.296 nan 8.270 nan 0.000 0.446 57 L N -0.457 121.058 121.223 0.487 0.000 2.072 57 L HA -0.123 4.218 4.340 0.002 0.000 0.205 57 L C 2.177 179.225 176.870 0.296 0.000 1.079 57 L CA 0.946 56.048 54.840 0.436 0.000 0.752 57 L CB -0.416 41.842 42.059 0.331 0.000 0.906 57 L HN 0.173 nan 8.230 nan 0.000 0.436 58 F N 1.287 121.324 119.950 0.146 0.000 2.069 58 F HA -0.314 4.214 4.527 0.002 0.000 0.298 58 F C 2.221 178.053 175.800 0.053 0.000 1.113 58 F CA 2.001 60.051 58.000 0.084 0.000 1.214 58 F CB -0.157 38.888 39.000 0.075 0.000 0.978 58 F HN 0.146 nan 8.300 nan 0.000 0.474 59 D N -1.004 119.593 120.400 0.328 0.000 2.117 59 D HA -0.241 4.401 4.640 0.002 0.000 0.197 59 D C 1.972 178.287 176.300 0.024 0.000 0.987 59 D CA 1.490 55.593 54.000 0.172 0.000 0.829 59 D CB -0.857 40.048 40.800 0.176 0.000 0.961 59 D HN 0.438 nan 8.370 nan 0.000 0.460 60 Y N 1.269 121.490 120.300 -0.132 0.000 2.224 60 Y HA -0.138 4.413 4.550 0.002 0.000 0.289 60 Y C 2.155 177.881 175.900 -0.289 0.000 1.146 60 Y CA 1.178 59.060 58.100 -0.363 0.000 1.182 60 Y CB -0.305 37.568 38.460 -0.979 0.000 0.983 60 Y HN -0.079 nan 8.280 nan 0.000 0.524 61 L N -0.609 120.492 121.223 -0.205 0.000 2.056 61 L HA -0.208 4.133 4.340 0.002 0.000 0.207 61 L C 2.579 179.268 176.870 -0.302 0.000 1.078 61 L CA 1.915 56.595 54.840 -0.267 0.000 0.749 61 L CB -0.901 41.032 42.059 -0.211 0.000 0.901 61 L HN 0.372 nan 8.230 nan 0.000 0.433 62 T N -4.518 109.863 114.554 -0.288 0.000 2.857 62 T HA -0.139 4.213 4.350 0.002 0.000 0.266 62 T C 1.475 176.061 174.700 -0.191 0.000 1.048 62 T CA 1.052 63.012 62.100 -0.233 0.000 1.139 62 T CB -0.331 68.424 68.868 -0.189 0.000 0.874 62 T HN 0.143 nan 8.240 nan 0.000 0.455 63 D N 2.255 122.529 120.400 -0.209 0.000 2.178 63 D HA -0.059 4.582 4.640 0.002 0.000 0.201 63 D C 2.259 178.413 176.300 -0.244 0.000 0.980 63 D CA 1.838 55.719 54.000 -0.198 0.000 0.842 63 D CB -0.527 40.150 40.800 -0.205 0.000 0.948 63 D HN 0.713 nan 8.370 nan 0.000 0.472 64 T N -3.315 111.029 114.554 -0.350 0.000 3.219 64 T HA 0.357 4.709 4.350 0.002 0.000 0.249 64 T C 1.419 175.992 174.700 -0.211 0.000 1.099 64 T CA 0.378 62.285 62.100 -0.321 0.000 0.988 64 T CB 0.189 68.775 68.868 -0.469 0.000 0.999 64 T HN 0.180 nan 8.240 nan 0.000 0.550 65 G N 1.406 110.099 108.800 -0.179 0.000 2.160 65 G HA2 -0.215 3.747 3.960 0.002 0.000 0.244 65 G HA3 -0.215 3.747 3.960 0.002 0.000 0.244 65 G C -0.223 174.598 174.900 -0.131 0.000 1.022 65 G CA -0.251 44.770 45.100 -0.132 0.000 0.741 65 G HN 0.613 nan 8.290 nan 0.000 0.508 66 N N -0.932 117.670 118.700 -0.162 0.000 2.471 66 N HA 0.678 5.420 4.740 0.002 0.000 0.288 66 N C -0.857 174.553 175.510 -0.166 0.000 1.220 66 N CA -0.710 52.252 53.050 -0.148 0.000 0.893 66 N CB 1.751 40.147 38.487 -0.152 0.000 1.256 66 N HN 0.216 nan 8.380 nan 0.000 0.534 67 L N 2.637 123.774 121.223 -0.143 0.000 2.324 67 L HA 0.469 4.811 4.340 0.002 0.000 0.274 67 L C -2.390 174.380 176.870 -0.166 0.000 1.012 67 L CA -1.768 52.980 54.840 -0.153 0.000 0.859 67 L CB 0.558 42.561 42.059 -0.094 0.000 1.224 67 L HN 0.336 nan 8.230 nan 0.000 0.429 68 P HA 0.175 nan 4.420 nan 0.000 0.268 68 P C -1.114 176.133 177.300 -0.089 0.000 1.205 68 P CA -0.077 62.879 63.100 -0.239 0.000 0.771 68 P CB 0.488 31.842 31.700 -0.577 0.000 0.858 69 R N 2.947 123.440 120.500 -0.012 0.000 2.451 69 R HA 0.446 4.787 4.340 0.002 0.000 0.307 69 R C -0.684 175.658 176.300 0.071 0.000 0.965 69 R CA -0.697 55.422 56.100 0.032 0.000 0.865 69 R CB 0.666 30.973 30.300 0.011 0.000 1.174 69 R HN 0.416 nan 8.270 nan 0.000 0.455 70 I N 4.853 125.484 120.570 0.101 0.000 2.379 70 I HA 0.104 4.275 4.170 0.002 0.000 0.290 70 I C 0.244 176.403 176.117 0.070 0.000 1.063 70 I CA -0.372 60.990 61.300 0.103 0.000 1.351 70 I CB 0.750 38.820 38.000 0.116 0.000 1.410 70 I HN 0.568 nan 8.210 nan 0.000 0.505 71 N N 3.890 122.627 118.700 0.063 0.000 2.495 71 N HA 0.278 5.019 4.740 0.002 0.000 0.294 71 N C -0.087 175.452 175.510 0.048 0.000 1.276 71 N CA -0.418 52.660 53.050 0.046 0.000 0.973 71 N CB 0.461 38.969 38.487 0.036 0.000 1.143 71 N HN 0.398 nan 8.380 nan 0.000 0.589 72 T N 0.628 115.205 114.554 0.038 0.000 2.928 72 T HA 0.189 4.540 4.350 0.002 0.000 0.305 72 T C 0.037 174.770 174.700 0.055 0.000 1.035 72 T CA -0.102 62.022 62.100 0.040 0.000 1.145 72 T CB 0.197 69.082 68.868 0.028 0.000 0.963 72 T HN 0.074 nan 8.240 nan 0.000 0.545 73 V N 4.288 124.245 119.914 0.072 0.000 2.417 73 V HA 0.290 4.411 4.120 0.002 0.000 0.291 73 V C 0.381 176.550 176.094 0.124 0.000 1.024 73 V CA -1.003 61.366 62.300 0.116 0.000 0.861 73 V CB 1.626 33.525 31.823 0.126 0.000 0.985 73 V HN 0.763 nan 8.190 nan 0.000 0.436 74 E N 1.829 122.121 120.200 0.154 0.000 2.383 74 E HA 0.149 4.501 4.350 0.002 0.000 0.264 74 E C 0.354 177.083 176.600 0.216 0.000 1.050 74 E CA 0.031 56.519 56.400 0.146 0.000 0.896 74 E CB 1.368 31.125 29.700 0.095 0.000 0.982 74 E HN 0.670 nan 8.360 nan 0.000 0.424 75 S N 2.826 118.617 115.700 0.150 0.000 2.533 75 S HA 0.082 4.553 4.470 0.002 0.000 0.282 75 S C -1.495 173.216 174.600 0.185 0.000 1.304 75 S CA -1.075 57.211 58.200 0.142 0.000 1.063 75 S CB 0.406 63.676 63.200 0.117 0.000 0.881 75 S HN 0.268 nan 8.310 nan 0.000 0.493 76 P HA 0.141 nan 4.420 nan 0.000 0.255 76 P C 0.119 177.451 177.300 0.053 0.000 1.248 76 P CA -0.279 62.832 63.100 0.018 0.000 0.807 76 P CB -0.109 31.437 31.700 -0.257 0.000 1.150 77 F N 2.185 122.133 119.950 -0.004 0.000 2.607 77 F HA 0.275 4.804 4.527 0.002 0.000 0.374 77 F C 0.593 176.365 175.800 -0.047 0.000 1.104 77 F CA 0.517 58.512 58.000 -0.010 0.000 1.296 77 F CB 0.370 39.365 39.000 -0.007 0.000 1.085 77 F HN 0.090 nan 8.300 nan 0.000 0.584 78 A N 4.710 127.083 122.820 -0.745 0.000 2.581 78 A HA 0.605 4.926 4.320 0.002 0.000 0.290 78 A C -1.349 175.707 177.584 -0.881 0.000 1.119 78 A CA -0.905 50.755 52.037 -0.627 0.000 0.670 78 A CB 1.231 19.873 19.000 -0.597 0.000 1.280 78 A HN 0.646 nan 8.150 nan 0.000 0.425 79 E N -0.346 119.402 120.200 -0.753 0.000 2.212 79 E HA 0.594 4.945 4.350 0.002 0.000 0.268 79 E C -1.934 174.149 176.600 -0.861 0.000 0.902 79 E CA -0.258 55.816 56.400 -0.544 0.000 0.779 79 E CB 1.920 31.527 29.700 -0.154 0.000 1.172 79 E HN 0.517 nan 8.360 nan 0.000 0.409 80 Y N -0.038 120.131 120.300 -0.219 0.000 2.442 80 Y HA 0.086 4.638 4.550 0.002 0.000 0.344 80 Y C 1.168 177.037 175.900 -0.051 0.000 0.976 80 Y CA -0.724 57.128 58.100 -0.414 0.000 1.040 80 Y CB 2.012 39.765 38.460 -1.179 0.000 1.228 80 Y HN 0.576 nan 8.280 nan 0.000 0.451 81 S N 0.127 115.894 115.700 0.112 0.000 2.470 81 S HA 0.135 4.607 4.470 0.002 0.000 0.225 81 S C 0.371 175.116 174.600 0.241 0.000 1.006 81 S CA 0.683 58.992 58.200 0.182 0.000 0.934 81 S CB -0.148 63.117 63.200 0.108 0.000 0.778 81 S HN 0.682 nan 8.310 nan 0.000 0.517 82 S N -0.744 115.051 115.700 0.157 0.000 2.611 82 S HA 0.521 4.992 4.470 0.002 0.000 0.268 82 S C -0.017 174.591 174.600 0.013 0.000 1.156 82 S CA -0.537 57.794 58.200 0.219 0.000 0.817 82 S CB 0.737 64.014 63.200 0.129 0.000 1.122 82 S HN 0.147 nan 8.310 nan 0.000 0.466 83 L N 1.433 122.722 121.223 0.109 0.000 2.093 83 L HA 0.040 4.382 4.340 0.002 0.000 0.208 83 L C 2.139 178.970 176.870 -0.065 0.000 1.085 83 L CA 2.456 57.248 54.840 -0.080 0.000 0.755 83 L CB -0.852 41.006 42.059 -0.335 0.000 0.904 83 L HN 0.989 nan 8.230 nan 0.000 0.435 84 D N -0.519 119.865 120.400 -0.027 0.000 2.097 84 D HA -0.281 4.360 4.640 0.002 0.000 0.195 84 D C 1.932 178.214 176.300 -0.031 0.000 0.989 84 D CA 1.511 55.509 54.000 -0.003 0.000 0.827 84 D CB 0.042 40.840 40.800 -0.003 0.000 0.966 84 D HN 0.591 nan 8.370 nan 0.000 0.456 85 E N 0.231 120.385 120.200 -0.076 0.000 2.150 85 E HA -0.150 4.201 4.350 0.002 0.000 0.193 85 E C 2.550 179.019 176.600 -0.219 0.000 0.985 85 E CA 0.287 56.634 56.400 -0.089 0.000 0.814 85 E CB -0.145 29.528 29.700 -0.046 0.000 0.752 85 E HN 0.348 nan 8.360 nan 0.000 0.466 86 L N -0.149 120.787 121.223 -0.477 0.000 2.027 86 L HA -0.147 4.194 4.340 0.002 0.000 0.206 86 L C 2.104 178.609 176.870 -0.608 0.000 1.074 86 L CA 1.251 55.546 54.840 -0.909 0.000 0.745 86 L CB -0.237 41.030 42.059 -1.319 0.000 0.898 86 L HN 0.080 nan 8.230 nan 0.000 0.433 87 F N -0.125 119.667 119.950 -0.265 0.000 2.407 87 F HA -0.131 4.397 4.527 0.002 0.000 0.299 87 F C 2.634 178.409 175.800 -0.041 0.000 1.097 87 F CA 0.731 58.658 58.000 -0.120 0.000 1.422 87 F CB -0.355 38.576 39.000 -0.115 0.000 1.067 87 F HN 0.167 nan 8.300 nan 0.000 0.539 88 Q N 0.433 120.283 119.800 0.083 0.000 2.050 88 Q HA -0.171 4.170 4.340 0.002 0.000 0.202 88 Q C 2.143 178.209 176.000 0.109 0.000 0.980 88 Q CA 1.319 57.182 55.803 0.101 0.000 0.840 88 Q CB -0.541 28.226 28.738 0.048 0.000 0.898 88 Q HN 0.407 nan 8.270 nan 0.000 0.424 89 E N 0.168 120.375 120.200 0.011 0.000 2.110 89 E HA -0.110 4.241 4.350 0.002 0.000 0.193 89 E C 2.034 178.659 176.600 0.041 0.000 0.988 89 E CA 1.187 57.597 56.400 0.016 0.000 0.804 89 E CB -0.258 29.425 29.700 -0.029 0.000 0.745 89 E HN 0.349 nan 8.360 nan 0.000 0.458 90 T N 0.863 115.415 114.554 -0.004 0.000 2.746 90 T HA -0.185 4.166 4.350 0.002 0.000 0.267 90 T C 1.674 176.356 174.700 -0.030 0.000 1.039 90 T CA 1.312 63.403 62.100 -0.014 0.000 1.142 90 T CB -0.425 68.427 68.868 -0.026 0.000 0.866 90 T HN 0.210 nan 8.240 nan 0.000 0.444 91 Y N 2.717 122.996 120.300 -0.035 0.000 2.145 91 Y HA -0.136 4.415 4.550 0.002 0.000 0.286 91 Y C 2.445 178.336 175.900 -0.016 0.000 1.145 91 Y CA 1.648 59.737 58.100 -0.019 0.000 1.148 91 Y CB -0.395 38.100 38.460 0.059 0.000 0.981 91 Y HN 0.173 nan 8.280 nan 0.000 0.507 92 K N -1.262 119.135 120.400 -0.005 0.000 2.097 92 K HA -0.309 4.013 4.320 0.002 0.000 0.206 92 K C 2.010 178.568 176.600 -0.069 0.000 1.049 92 K CA 2.072 58.308 56.287 -0.085 0.000 0.933 92 K CB -0.798 31.713 32.500 0.018 0.000 0.717 92 K HN 0.472 nan 8.250 nan 0.000 0.442 93 H N 0.866 119.892 119.070 -0.074 0.000 2.387 93 H HA -0.016 4.541 4.556 0.002 0.000 0.299 93 H C 1.745 177.032 175.328 -0.069 0.000 1.090 93 H CA 1.849 57.873 56.048 -0.039 0.000 1.332 93 H CB 0.191 29.968 29.762 0.026 0.000 1.386 93 H HN 0.305 nan 8.280 nan 0.000 0.516 94 E N 0.381 120.512 120.200 -0.115 0.000 2.150 94 E HA -0.161 4.190 4.350 0.002 0.000 0.193 94 E C 2.122 178.602 176.600 -0.200 0.000 0.985 94 E CA 0.882 57.182 56.400 -0.166 0.000 0.814 94 E CB -0.043 29.516 29.700 -0.234 0.000 0.752 94 E HN 0.699 nan 8.360 nan 0.000 0.466 95 Q N 0.044 119.678 119.800 -0.277 0.000 2.172 95 Q HA -0.090 4.251 4.340 0.002 0.000 0.200 95 Q C 2.306 178.198 176.000 -0.180 0.000 0.964 95 Q CA 0.610 56.260 55.803 -0.256 0.000 0.855 95 Q CB -0.061 28.477 28.738 -0.334 0.000 0.918 95 Q HN 0.146 nan 8.270 nan 0.000 0.444 96 L N 0.392 121.497 121.223 -0.198 0.000 2.093 96 L HA -0.128 4.213 4.340 0.002 0.000 0.208 96 L C 1.926 178.692 176.870 -0.173 0.000 1.085 96 L CA 1.423 56.156 54.840 -0.178 0.000 0.755 96 L CB -0.148 41.787 42.059 -0.207 0.000 0.904 96 L HN 0.148 nan 8.230 nan 0.000 0.435 97 I N -0.759 119.683 120.570 -0.213 0.000 2.179 97 I HA -0.296 3.875 4.170 0.002 0.000 0.242 97 I C 2.244 178.323 176.117 -0.065 0.000 1.088 97 I CA 1.735 62.958 61.300 -0.128 0.000 1.357 97 I CB -0.695 37.257 38.000 -0.081 0.000 1.051 97 I HN 0.277 nan 8.210 nan 0.000 0.409 98 T N 0.059 114.574 114.554 -0.064 0.000 2.720 98 T HA -0.279 4.072 4.350 0.002 0.000 0.268 98 T C 1.855 176.530 174.700 -0.040 0.000 1.037 98 T CA 1.562 63.639 62.100 -0.038 0.000 1.144 98 T CB -0.285 68.557 68.868 -0.043 0.000 0.864 98 T HN 0.446 nan 8.240 nan 0.000 0.444 99 Q N 0.564 120.329 119.800 -0.058 0.000 2.084 99 Q HA -0.162 4.180 4.340 0.002 0.000 0.202 99 Q C 2.029 178.009 176.000 -0.034 0.000 0.978 99 Q CA 1.148 56.924 55.803 -0.045 0.000 0.844 99 Q CB -0.002 28.703 28.738 -0.055 0.000 0.898 99 Q HN 0.275 nan 8.270 nan 0.000 0.426 100 K N 0.520 120.893 120.400 -0.046 0.000 2.097 100 K HA -0.081 4.240 4.320 0.002 0.000 0.205 100 K C 2.144 178.725 176.600 -0.032 0.000 1.050 100 K CA 0.581 56.846 56.287 -0.038 0.000 0.938 100 K CB -0.163 32.306 32.500 -0.051 0.000 0.718 100 K HN 0.312 nan 8.250 nan 0.000 0.442 101 I N 2.166 122.711 120.570 -0.040 0.000 2.226 101 I HA -0.239 3.932 4.170 0.002 0.000 0.245 101 I C 1.715 177.824 176.117 -0.012 0.000 1.100 101 I CA 1.164 62.435 61.300 -0.048 0.000 1.374 101 I CB -1.110 36.865 38.000 -0.041 0.000 1.057 101 I HN 0.160 nan 8.210 nan 0.000 0.413 102 N N 0.944 119.645 118.700 0.002 0.000 2.166 102 N HA -0.180 4.561 4.740 0.002 0.000 0.186 102 N C 1.742 177.294 175.510 0.071 0.000 1.019 102 N CA 1.080 54.148 53.050 0.031 0.000 0.856 102 N CB -0.167 38.328 38.487 0.012 0.000 0.993 102 N HN 0.488 nan 8.380 nan 0.000 0.426 103 E N 0.428 120.660 120.200 0.054 0.000 2.152 103 E HA -0.039 4.312 4.350 0.002 0.000 0.192 103 E C 1.978 178.633 176.600 0.092 0.000 0.983 103 E CA 0.252 56.706 56.400 0.089 0.000 0.818 103 E CB 0.012 29.742 29.700 0.049 0.000 0.758 103 E HN 0.273 nan 8.360 nan 0.000 0.467 104 L N 0.438 121.692 121.223 0.052 0.000 2.056 104 L HA -0.155 4.186 4.340 0.002 0.000 0.207 104 L C 2.460 179.384 176.870 0.090 0.000 1.078 104 L CA 0.967 55.833 54.840 0.043 0.000 0.749 104 L CB -0.249 41.810 42.059 -0.000 0.000 0.901 104 L HN 0.136 nan 8.230 nan 0.000 0.433 105 A N -0.990 121.902 122.820 0.120 0.000 1.902 105 A HA -0.317 4.004 4.320 0.002 0.000 0.217 105 A C 2.073 179.842 177.584 0.307 0.000 1.181 105 A CA 1.924 54.103 52.037 0.237 0.000 0.623 105 A CB -0.830 18.287 19.000 0.194 0.000 0.818 105 A HN 0.557 nan 8.150 nan 0.000 0.443 106 H N 0.280 119.420 119.070 0.117 0.000 2.321 106 H HA 0.015 4.572 4.556 0.002 0.000 0.300 106 H C 2.191 177.539 175.328 0.034 0.000 1.087 106 H CA 1.817 57.907 56.048 0.069 0.000 1.319 106 H CB -0.466 29.321 29.762 0.041 0.000 1.379 106 H HN 0.368 nan 8.280 nan 0.000 0.501 107 A N 0.799 123.596 122.820 -0.038 0.000 1.902 107 A HA -0.062 4.260 4.320 0.002 0.000 0.217 107 A C 2.676 180.211 177.584 -0.082 0.000 1.181 107 A CA 1.926 53.893 52.037 -0.117 0.000 0.623 107 A CB -1.321 17.652 19.000 -0.044 0.000 0.818 107 A HN 0.605 nan 8.150 nan 0.000 0.443 108 A N -0.832 121.993 122.820 0.009 0.000 1.877 108 A HA -0.143 4.178 4.320 0.002 0.000 0.216 108 A C 2.224 179.734 177.584 -0.124 0.000 1.186 108 A CA 2.011 54.051 52.037 0.006 0.000 0.620 108 A CB -0.500 18.595 19.000 0.158 0.000 0.822 108 A HN 0.429 nan 8.150 nan 0.000 0.443 109 M N -0.427 119.107 119.600 -0.110 0.000 2.067 109 M HA -0.121 4.361 4.480 0.002 0.000 0.260 109 M C 2.243 178.409 176.300 -0.223 0.000 1.069 109 M CA 2.184 57.337 55.300 -0.245 0.000 1.117 109 M CB -1.910 30.593 32.600 -0.162 0.000 1.334 109 M HN 0.463 nan 8.290 nan 0.000 0.407 110 T N 0.941 115.372 114.554 -0.204 0.000 2.803 110 T HA -0.113 4.238 4.350 0.002 0.000 0.269 110 T C 1.470 176.072 174.700 -0.163 0.000 1.052 110 T CA 1.140 63.123 62.100 -0.196 0.000 1.136 110 T CB -0.283 68.412 68.868 -0.287 0.000 0.864 110 T HN 0.306 nan 8.240 nan 0.000 0.467 111 N N 0.974 119.570 118.700 -0.172 0.000 2.383 111 N HA 0.063 4.805 4.740 0.002 0.000 0.192 111 N C 0.176 175.571 175.510 -0.192 0.000 1.141 111 N CA 0.101 53.065 53.050 -0.144 0.000 0.851 111 N CB 0.071 38.492 38.487 -0.108 0.000 0.976 111 N HN 0.495 nan 8.380 nan 0.000 0.465 112 Q N 0.219 119.831 119.800 -0.313 0.000 2.457 112 Q HA -0.195 4.146 4.340 0.002 0.000 0.283 112 Q C -0.864 174.765 176.000 -0.618 0.000 1.234 112 Q CA 0.528 56.003 55.803 -0.546 0.000 0.877 112 Q CB -1.212 27.419 28.738 -0.180 0.000 1.250 112 Q HN 0.233 nan 8.270 nan 0.000 0.481 113 D N -0.648 119.469 120.400 -0.472 0.000 2.631 113 D HA 0.097 4.738 4.640 0.002 0.000 0.227 113 D C 0.289 176.479 176.300 -0.183 0.000 1.146 113 D CA -0.236 53.630 54.000 -0.224 0.000 1.009 113 D CB -0.087 40.673 40.800 -0.067 0.000 1.057 113 D HN 0.196 nan 8.370 nan 0.000 0.509 114 Y N 1.087 121.446 120.300 0.098 0.000 2.224 114 Y HA -0.049 4.502 4.550 0.002 0.000 0.289 114 Y C -0.621 175.410 175.900 0.219 0.000 1.146 114 Y CA 0.765 58.951 58.100 0.144 0.000 1.182 114 Y CB -1.516 36.993 38.460 0.082 0.000 0.983 114 Y HN 0.386 nan 8.280 nan 0.000 0.524 115 P HA -0.133 nan 4.420 nan 0.000 0.215 115 P C 1.593 179.080 177.300 0.311 0.000 1.157 115 P CA 2.378 65.648 63.100 0.283 0.000 0.868 115 P CB -0.090 31.750 31.700 0.233 0.000 0.788 116 T N -1.108 113.616 114.554 0.283 0.000 2.821 116 T HA -0.129 4.222 4.350 0.002 0.000 0.267 116 T C 1.465 176.302 174.700 0.229 0.000 1.046 116 T CA 0.870 63.103 62.100 0.223 0.000 1.139 116 T CB -0.981 68.006 68.868 0.198 0.000 0.871 116 T HN 0.025 nan 8.240 nan 0.000 0.454 117 F N 2.872 122.886 119.950 0.106 0.000 2.171 117 F HA -0.096 4.433 4.527 0.002 0.000 0.300 117 F C 2.262 178.134 175.800 0.120 0.000 1.090 117 F CA 1.136 59.195 58.000 0.098 0.000 1.293 117 F CB -0.345 38.716 39.000 0.101 0.000 1.013 117 F HN 0.106 nan 8.300 nan 0.000 0.486 118 N N 0.302 119.164 118.700 0.271 0.000 2.084 118 N HA -0.276 4.465 4.740 0.002 0.000 0.190 118 N C 2.211 177.770 175.510 0.083 0.000 1.030 118 N CA 1.740 54.889 53.050 0.165 0.000 0.849 118 N CB -0.709 37.923 38.487 0.241 0.000 1.012 118 N HN 0.460 nan 8.380 nan 0.000 0.423 119 F N 1.698 121.621 119.950 -0.045 0.000 2.161 119 F HA -0.063 4.465 4.527 0.002 0.000 0.300 119 F C 2.071 177.839 175.800 -0.053 0.000 1.089 119 F CA 0.967 58.890 58.000 -0.128 0.000 1.282 119 F CB -0.171 38.532 39.000 -0.495 0.000 1.010 119 F HN 0.002 nan 8.300 nan 0.000 0.485 120 L N 0.246 121.326 121.223 -0.237 0.000 2.291 120 L HA -0.163 4.179 4.340 0.002 0.000 0.214 120 L C 2.417 179.171 176.870 -0.193 0.000 1.120 120 L CA 0.310 54.993 54.840 -0.261 0.000 0.799 120 L CB -0.697 41.255 42.059 -0.178 0.000 0.925 120 L HN 0.185 nan 8.230 nan 0.000 0.446 121 Q N -0.764 118.890 119.800 -0.244 0.000 2.152 121 Q HA -0.277 4.064 4.340 0.002 0.000 0.206 121 Q C 1.845 177.773 176.000 -0.120 0.000 0.985 121 Q CA 1.796 57.475 55.803 -0.207 0.000 0.863 121 Q CB -0.612 28.018 28.738 -0.180 0.000 0.904 121 Q HN 0.637 nan 8.270 nan 0.000 0.422 122 W N 0.571 121.691 121.300 -0.299 0.000 2.338 122 W HA -0.264 4.397 4.660 0.002 0.000 0.304 122 W C 1.677 177.950 176.519 -0.409 0.000 1.212 122 W CA 1.615 58.745 57.345 -0.358 0.000 1.264 122 W CB -0.521 28.649 29.460 -0.483 0.000 1.142 122 W HN 0.154 nan 8.180 nan 0.000 0.512 123 Y N -0.570 119.619 120.300 -0.184 0.000 2.200 123 Y HA -0.230 4.321 4.550 0.003 0.000 0.290 123 Y C 2.499 178.214 175.900 -0.307 0.000 1.137 123 Y CA 1.854 59.764 58.100 -0.316 0.000 1.163 123 Y CB -1.176 37.182 38.460 -0.170 0.000 0.988 123 Y HN -0.248 nan 8.280 nan 0.000 0.518 124 V N -0.563 119.299 119.914 -0.086 0.000 2.287 124 V HA -0.328 3.793 4.120 0.002 0.000 0.248 124 V C 2.513 178.533 176.094 -0.124 0.000 1.053 124 V CA 2.128 64.373 62.300 -0.091 0.000 1.027 124 V CB -1.053 30.704 31.823 -0.110 0.000 0.646 124 V HN 0.539 nan 8.190 nan 0.000 0.447 125 S N -0.136 115.436 115.700 -0.215 0.000 2.345 125 S HA -0.263 4.208 4.470 0.002 0.000 0.220 125 S C 2.016 176.480 174.600 -0.227 0.000 1.031 125 S CA 1.899 59.971 58.200 -0.214 0.000 0.996 125 S CB -0.376 62.667 63.200 -0.262 0.000 0.882 125 S HN 0.558 nan 8.310 nan 0.000 0.445 126 E N 0.988 120.896 120.200 -0.485 0.000 2.049 126 E HA -0.171 4.180 4.350 0.002 0.000 0.198 126 E C 2.406 178.909 176.600 -0.162 0.000 1.007 126 E CA 1.771 57.884 56.400 -0.479 0.000 0.809 126 E CB -0.452 28.650 29.700 -0.997 0.000 0.749 126 E HN 0.481 nan 8.360 nan 0.000 0.450 127 Q N -0.703 119.030 119.800 -0.110 0.000 2.135 127 Q HA -0.220 4.122 4.340 0.002 0.000 0.204 127 Q C 2.204 178.237 176.000 0.055 0.000 0.981 127 Q CA 1.980 57.796 55.803 0.021 0.000 0.856 127 Q CB -0.649 28.105 28.738 0.025 0.000 0.902 127 Q HN 0.612 nan 8.270 nan 0.000 0.425 128 H N 0.382 119.428 119.070 -0.041 0.000 2.387 128 H HA -0.113 4.444 4.556 0.002 0.000 0.299 128 H C 1.801 177.138 175.328 0.015 0.000 1.090 128 H CA 1.848 57.889 56.048 -0.013 0.000 1.332 128 H CB 0.333 30.072 29.762 -0.038 0.000 1.386 128 H HN 0.078 nan 8.280 nan 0.000 0.516 129 E N 0.418 120.648 120.200 0.050 0.000 2.031 129 E HA -0.145 4.206 4.350 0.002 0.000 0.193 129 E C 2.245 178.879 176.600 0.056 0.000 0.994 129 E CA 1.408 57.824 56.400 0.025 0.000 0.800 129 E CB -0.088 29.628 29.700 0.027 0.000 0.752 129 E HN 0.532 nan 8.360 nan 0.000 0.447 130 E N 0.594 120.876 120.200 0.135 0.000 2.049 130 E HA -0.226 4.125 4.350 0.002 0.000 0.198 130 E C 2.129 178.934 176.600 0.342 0.000 1.007 130 E CA 1.157 57.739 56.400 0.305 0.000 0.809 130 E CB -0.337 29.561 29.700 0.330 0.000 0.749 130 E HN 0.441 nan 8.360 nan 0.000 0.450 131 E N 0.732 121.048 120.200 0.193 0.000 2.058 131 E HA -0.202 4.149 4.350 0.002 0.000 0.194 131 E C 2.183 178.913 176.600 0.217 0.000 0.997 131 E CA 1.117 57.651 56.400 0.223 0.000 0.801 131 E CB -0.093 29.658 29.700 0.085 0.000 0.746 131 E HN 0.118 nan 8.360 nan 0.000 0.450 132 K N 0.752 121.164 120.400 0.019 0.000 2.063 132 K HA -0.214 4.108 4.320 0.002 0.000 0.208 132 K C 2.298 178.891 176.600 -0.011 0.000 1.048 132 K CA 1.057 57.318 56.287 -0.043 0.000 0.928 132 K CB -0.148 32.258 32.500 -0.156 0.000 0.713 132 K HN 0.028 nan 8.250 nan 0.000 0.442 133 L N 0.665 121.900 121.223 0.020 0.000 1.976 133 L HA -0.131 4.210 4.340 0.002 0.000 0.209 133 L C 1.950 178.723 176.870 -0.162 0.000 1.071 133 L CA 1.807 56.604 54.840 -0.072 0.000 0.746 133 L CB -0.753 41.272 42.059 -0.057 0.000 0.890 133 L HN 0.140 nan 8.230 nan 0.000 0.432 134 F N 0.101 120.064 119.950 0.021 0.000 2.269 134 F HA -0.142 4.387 4.527 0.002 0.000 0.301 134 F C 2.557 178.259 175.800 -0.163 0.000 1.082 134 F CA 1.534 59.537 58.000 0.004 0.000 1.360 134 F CB -0.549 38.563 39.000 0.187 0.000 1.041 134 F HN 0.126 nan 8.300 nan 0.000 0.512 135 K N 0.699 121.069 120.400 -0.051 0.000 2.057 135 K HA -0.162 4.160 4.320 0.002 0.000 0.206 135 K C 2.297 178.731 176.600 -0.277 0.000 1.050 135 K CA 1.598 57.668 56.287 -0.363 0.000 0.935 135 K CB -0.264 32.105 32.500 -0.218 0.000 0.715 135 K HN 0.355 nan 8.250 nan 0.000 0.439 136 S N 1.260 116.834 115.700 -0.210 0.000 2.359 136 S HA -0.177 4.294 4.470 0.002 0.000 0.224 136 S C 2.147 176.574 174.600 -0.287 0.000 1.035 136 S CA 1.353 59.421 58.200 -0.220 0.000 1.018 136 S CB -0.745 62.336 63.200 -0.198 0.000 0.876 136 S HN 0.299 nan 8.310 nan 0.000 0.448 137 I N 1.510 121.854 120.570 -0.377 0.000 2.163 137 I HA -0.172 3.999 4.170 0.002 0.000 0.243 137 I C 2.548 178.414 176.117 -0.417 0.000 1.085 137 I CA 1.523 62.515 61.300 -0.515 0.000 1.347 137 I CB -0.436 37.085 38.000 -0.797 0.000 1.044 137 I HN 0.268 nan 8.210 nan 0.000 0.408 138 I N 0.632 121.003 120.570 -0.331 0.000 2.226 138 I HA -0.322 3.850 4.170 0.002 0.000 0.245 138 I C 2.074 178.062 176.117 -0.215 0.000 1.100 138 I CA 1.449 62.598 61.300 -0.251 0.000 1.374 138 I CB -0.352 37.488 38.000 -0.266 0.000 1.057 138 I HN 0.268 nan 8.210 nan 0.000 0.413 139 D N 0.797 121.064 120.400 -0.220 0.000 2.117 139 D HA -0.174 4.467 4.640 0.002 0.000 0.197 139 D C 2.166 178.372 176.300 -0.155 0.000 0.987 139 D CA 1.214 55.112 54.000 -0.169 0.000 0.829 139 D CB -0.146 40.559 40.800 -0.158 0.000 0.961 139 D HN 0.270 nan 8.370 nan 0.000 0.460 140 K N 0.170 120.456 120.400 -0.189 0.000 2.057 140 K HA -0.046 4.275 4.320 0.002 0.000 0.207 140 K C 2.244 178.753 176.600 -0.152 0.000 1.049 140 K CA 0.532 56.715 56.287 -0.174 0.000 0.931 140 K CB -0.125 32.244 32.500 -0.218 0.000 0.714 140 K HN 0.133 nan 8.250 nan 0.000 0.440 141 L N 0.422 121.537 121.223 -0.180 0.000 2.201 141 L HA -0.148 4.194 4.340 0.002 0.000 0.212 141 L C 2.214 179.032 176.870 -0.088 0.000 1.105 141 L CA 0.808 55.565 54.840 -0.138 0.000 0.775 141 L CB -0.116 41.849 42.059 -0.157 0.000 0.913 141 L HN 0.111 nan 8.230 nan 0.000 0.440 142 S N -0.467 115.178 115.700 -0.092 0.000 2.414 142 S HA -0.075 4.396 4.470 0.002 0.000 0.227 142 S C 1.699 176.268 174.600 -0.051 0.000 1.022 142 S CA 0.639 58.801 58.200 -0.064 0.000 0.958 142 S CB 0.037 63.196 63.200 -0.069 0.000 0.797 142 S HN 0.195 nan 8.310 nan 0.000 0.493 143 L N 1.376 122.562 121.223 -0.062 0.000 1.993 143 L HA 0.199 4.541 4.340 0.002 0.000 0.206 143 L C 2.010 178.859 176.870 -0.034 0.000 1.074 143 L CA 1.905 56.715 54.840 -0.051 0.000 0.746 143 L CB -0.611 41.410 42.059 -0.064 0.000 0.896 143 L HN 0.241 nan 8.230 nan 0.000 0.435 144 A N -1.479 121.320 122.820 -0.035 0.000 2.348 144 A HA 0.324 4.646 4.320 0.002 0.000 0.224 144 A C 1.963 179.558 177.584 0.017 0.000 1.227 144 A CA 0.430 52.465 52.037 -0.003 0.000 0.885 144 A CB -0.789 18.213 19.000 0.003 0.000 0.933 144 A HN 0.460 nan 8.150 nan 0.000 0.506 145 G N 0.513 109.307 108.800 -0.010 0.000 2.498 145 G HA2 -0.101 3.860 3.960 0.002 0.000 0.219 145 G HA3 -0.101 3.860 3.960 0.002 0.000 0.219 145 G C 0.679 175.596 174.900 0.029 0.000 1.119 145 G CA 0.163 45.261 45.100 -0.003 0.000 0.766 145 G HN 0.540 nan 8.290 nan 0.000 0.552 146 K N 1.645 122.063 120.400 0.030 0.000 2.292 146 K HA 0.400 4.722 4.320 0.002 0.000 0.290 146 K C -0.061 176.575 176.600 0.060 0.000 1.083 146 K CA 0.576 56.887 56.287 0.040 0.000 0.918 146 K CB 0.546 33.062 32.500 0.027 0.000 1.089 146 K HN 0.386 nan 8.250 nan 0.000 0.473 147 S N 0.179 115.923 115.700 0.073 0.000 3.000 147 S HA -0.090 4.381 4.470 0.002 0.000 0.826 147 S C 0.778 175.446 174.600 0.113 0.000 0.910 147 S CA -0.234 58.017 58.200 0.085 0.000 1.391 147 S CB -1.054 62.195 63.200 0.081 0.000 0.990 147 S HN 0.722 nan 8.310 nan 0.000 0.237 148 G N 0.933 109.796 108.800 0.106 0.000 2.421 148 G HA2 -0.064 3.897 3.960 0.002 0.000 0.217 148 G HA3 -0.064 3.897 3.960 0.002 0.000 0.217 148 G C 0.999 175.978 174.900 0.132 0.000 1.143 148 G CA 1.131 46.307 45.100 0.126 0.000 0.784 148 G HN 1.022 nan 8.290 nan 0.000 0.541 149 E N 0.284 120.548 120.200 0.107 0.000 2.038 149 E HA -0.083 4.268 4.350 0.002 0.000 0.195 149 E C 2.685 179.465 176.600 0.301 0.000 1.000 149 E CA 1.068 57.548 56.400 0.134 0.000 0.803 149 E CB -0.496 29.313 29.700 0.181 0.000 0.750 149 E HN 0.306 nan 8.360 nan 0.000 0.448 150 G N 1.376 110.345 108.800 0.281 0.000 2.491 150 G HA2 -0.283 3.678 3.960 0.002 0.000 0.218 150 G HA3 -0.283 3.678 3.960 0.002 0.000 0.218 150 G C 1.611 176.647 174.900 0.226 0.000 1.180 150 G CA 1.026 46.293 45.100 0.278 0.000 0.774 150 G HN 0.221 nan 8.290 nan 0.000 0.562 151 L N -0.861 120.468 121.223 0.177 0.000 2.043 151 L HA -0.172 4.170 4.340 0.002 0.000 0.212 151 L C 2.604 179.585 176.870 0.184 0.000 1.075 151 L CA 1.718 56.660 54.840 0.170 0.000 0.752 151 L CB -0.572 41.650 42.059 0.271 0.000 0.891 151 L HN 0.360 nan 8.230 nan 0.000 0.432 152 Y N -0.070 120.246 120.300 0.027 0.000 2.165 152 Y HA -0.312 4.240 4.550 0.002 0.000 0.286 152 Y C 2.187 177.977 175.900 -0.184 0.000 1.155 152 Y CA 1.607 59.632 58.100 -0.124 0.000 1.164 152 Y CB -0.307 37.960 38.460 -0.323 0.000 0.978 152 Y HN -0.016 nan 8.280 nan 0.000 0.513 153 F N -0.357 119.614 119.950 0.035 0.000 2.163 153 F HA -0.121 4.408 4.527 0.002 0.000 0.297 153 F C 2.310 178.037 175.800 -0.122 0.000 1.094 153 F CA 1.299 59.255 58.000 -0.074 0.000 1.290 153 F CB -0.687 38.332 39.000 0.031 0.000 1.017 153 F HN 0.013 nan 8.300 nan 0.000 0.483 154 I N -0.079 120.539 120.570 0.081 0.000 2.202 154 I HA -0.299 3.872 4.170 0.002 0.000 0.242 154 I C 2.147 178.203 176.117 -0.101 0.000 1.091 154 I CA 1.827 63.099 61.300 -0.046 0.000 1.368 154 I CB -0.452 37.494 38.000 -0.090 0.000 1.058 154 I HN 0.091 nan 8.210 nan 0.000 0.410 155 D N 0.939 121.301 120.400 -0.064 0.000 2.133 155 D HA -0.267 4.374 4.640 0.002 0.000 0.195 155 D C 2.121 178.372 176.300 -0.083 0.000 0.997 155 D CA 1.499 55.483 54.000 -0.026 0.000 0.840 155 D CB 0.097 40.965 40.800 0.114 0.000 0.947 155 D HN -0.008 nan 8.370 nan 0.000 0.452 156 K N 0.452 120.748 120.400 -0.174 0.000 2.057 156 K HA -0.162 4.159 4.320 0.002 0.000 0.207 156 K C 1.999 178.545 176.600 -0.089 0.000 1.049 156 K CA 1.369 57.550 56.287 -0.177 0.000 0.931 156 K CB -0.115 32.219 32.500 -0.277 0.000 0.714 156 K HN 0.202 nan 8.250 nan 0.000 0.440 157 E N -0.002 120.148 120.200 -0.084 0.000 2.106 157 E HA -0.165 4.186 4.350 0.002 0.000 0.192 157 E C 1.779 178.310 176.600 -0.116 0.000 0.984 157 E CA 1.011 57.358 56.400 -0.089 0.000 0.806 157 E CB -0.015 29.620 29.700 -0.109 0.000 0.750 157 E HN 0.269 nan 8.360 nan 0.000 0.458 158 L N 0.368 121.495 121.223 -0.159 0.000 2.141 158 L HA -0.139 4.202 4.340 0.002 0.000 0.209 158 L C 2.662 179.542 176.870 0.016 0.000 1.094 158 L CA 0.886 55.609 54.840 -0.194 0.000 0.763 158 L CB -0.418 41.478 42.059 -0.272 0.000 0.908 158 L HN 0.151 nan 8.230 nan 0.000 0.437 159 S N -0.475 115.238 115.700 0.022 0.000 2.407 159 S HA -0.212 4.259 4.470 0.002 0.000 0.235 159 S C 1.805 176.451 174.600 0.076 0.000 1.036 159 S CA 2.155 60.393 58.200 0.063 0.000 1.013 159 S CB -0.203 63.011 63.200 0.022 0.000 0.820 159 S HN 0.674 nan 8.310 nan 0.000 0.476 160 T N -1.814 112.770 114.554 0.051 0.000 2.975 160 T HA 0.369 4.721 4.350 0.002 0.000 0.261 160 T C 0.283 175.025 174.700 0.070 0.000 0.984 160 T CA -0.465 61.667 62.100 0.053 0.000 0.911 160 T CB -0.213 68.668 68.868 0.023 0.000 1.127 160 T HN 0.202 nan 8.240 nan 0.000 0.514 161 L N 3.354 124.619 121.223 0.070 0.000 2.559 161 L HA 0.291 4.632 4.340 0.002 0.000 0.282 161 L C 0.362 177.361 176.870 0.216 0.000 1.232 161 L CA 0.920 55.804 54.840 0.074 0.000 0.885 161 L CB -0.573 41.432 42.059 -0.090 0.000 1.131 161 L HN 0.401 nan 8.230 nan 0.000 0.498 162 D N 0.000 120.485 120.400 0.141 0.000 6.856 162 D HA 0.000 4.641 4.640 0.002 0.000 0.175 162 D CA 0.000 54.075 54.000 0.125 0.000 0.868 162 D CB 0.000 40.924 40.800 0.206 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683