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_A 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 0.000 176.848 176.870 -0.036 0.000 1.165 2 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 2 L CB 0.000 42.022 42.059 -0.062 0.000 0.961 3 K N 2.721 123.105 120.400 -0.027 0.000 2.270 3 K HA 0.217 4.538 4.320 0.002 0.000 0.276 3 K C -1.602 174.983 176.600 -0.025 0.000 1.023 3 K CA -1.486 54.785 56.287 -0.027 0.000 0.955 3 K CB 1.180 33.663 32.500 -0.029 0.000 0.975 3 K HN 0.229 nan 8.250 nan 0.000 0.471 4 P HA -0.295 nan 4.420 nan 0.000 0.216 4 P C 0.946 178.235 177.300 -0.018 0.000 1.154 4 P CA 1.402 64.488 63.100 -0.024 0.000 0.865 4 P CB 0.195 31.882 31.700 -0.022 0.000 0.789 5 E N -1.360 118.830 120.200 -0.016 0.000 2.110 5 E HA -0.214 4.138 4.350 0.002 0.000 0.193 5 E C 1.843 178.439 176.600 -0.006 0.000 0.988 5 E CA 1.207 57.600 56.400 -0.012 0.000 0.804 5 E CB -0.449 29.242 29.700 -0.014 0.000 0.745 5 E HN -0.013 nan 8.360 nan 0.000 0.458 6 M N 0.705 120.303 119.600 -0.004 0.000 2.132 6 M HA -0.018 4.463 4.480 0.002 0.000 0.263 6 M C 2.047 178.355 176.300 0.015 0.000 1.065 6 M CA 1.170 56.476 55.300 0.011 0.000 1.122 6 M CB -0.343 32.268 32.600 0.018 0.000 1.365 6 M HN 0.205 nan 8.290 nan 0.000 0.411 7 I N -0.024 120.545 120.570 -0.003 0.000 2.163 7 I HA -0.345 3.827 4.170 0.002 0.000 0.243 7 I C 2.433 178.546 176.117 -0.008 0.000 1.085 7 I CA 1.975 63.266 61.300 -0.014 0.000 1.347 7 I CB -0.616 37.363 38.000 -0.035 0.000 1.044 7 I HN 0.458 nan 8.210 nan 0.000 0.408 8 E N 1.489 121.685 120.200 -0.007 0.000 2.077 8 E HA -0.259 4.092 4.350 0.002 0.000 0.193 8 E C 2.028 178.630 176.600 0.005 0.000 0.989 8 E CA 1.193 57.591 56.400 -0.004 0.000 0.800 8 E CB -0.129 29.568 29.700 -0.006 0.000 0.746 8 E HN 0.413 nan 8.360 nan 0.000 0.452 9 K N 0.488 120.893 120.400 0.009 0.000 2.057 9 K HA -0.077 4.244 4.320 0.002 0.000 0.206 9 K C 2.418 179.029 176.600 0.018 0.000 1.050 9 K CA 1.023 57.318 56.287 0.012 0.000 0.935 9 K CB -0.193 32.316 32.500 0.015 0.000 0.715 9 K HN 0.279 nan 8.250 nan 0.000 0.439 10 L N 0.914 122.154 121.223 0.028 0.000 2.056 10 L HA -0.198 4.143 4.340 0.002 0.000 0.207 10 L C 2.273 179.168 176.870 0.041 0.000 1.078 10 L CA 1.143 56.009 54.840 0.043 0.000 0.749 10 L CB -0.473 41.631 42.059 0.074 0.000 0.901 10 L HN 0.212 nan 8.230 nan 0.000 0.433 11 N N 0.028 118.743 118.700 0.026 0.000 2.120 11 N HA -0.220 4.521 4.740 0.002 0.000 0.188 11 N C 1.760 177.293 175.510 0.039 0.000 1.024 11 N CA 1.292 54.358 53.050 0.026 0.000 0.852 11 N CB 0.097 38.586 38.487 0.004 0.000 1.003 11 N HN 0.249 nan 8.380 nan 0.000 0.424 12 E N -0.519 119.697 120.200 0.026 0.000 2.077 12 E HA -0.260 4.091 4.350 0.002 0.000 0.193 12 E C 1.812 178.433 176.600 0.035 0.000 0.989 12 E CA 1.006 57.420 56.400 0.024 0.000 0.800 12 E CB -0.075 29.631 29.700 0.010 0.000 0.746 12 E HN 0.334 nan 8.360 nan 0.000 0.452 13 Q N 0.620 120.438 119.800 0.031 0.000 2.124 13 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 13 Q C 1.974 178.018 176.000 0.074 0.000 0.977 13 Q CA 1.518 57.340 55.803 0.031 0.000 0.850 13 Q CB -0.194 28.537 28.738 -0.011 0.000 0.901 13 Q HN 0.287 nan 8.270 nan 0.000 0.429 14 M N -0.378 119.279 119.600 0.095 0.000 2.108 14 M HA -0.212 4.270 4.480 0.002 0.000 0.261 14 M C 1.336 177.725 176.300 0.148 0.000 1.066 14 M CA 1.743 57.133 55.300 0.151 0.000 1.107 14 M CB -0.194 32.508 32.600 0.169 0.000 1.356 14 M HN 0.273 nan 8.290 nan 0.000 0.406 15 N N 0.636 119.406 118.700 0.117 0.000 2.188 15 N HA -0.141 4.601 4.740 0.002 0.000 0.184 15 N C 1.711 177.300 175.510 0.130 0.000 1.018 15 N CA 1.200 54.319 53.050 0.114 0.000 0.858 15 N CB -0.324 38.212 38.487 0.081 0.000 0.989 15 N HN 0.323 nan 8.380 nan 0.000 0.426 16 L N 2.310 123.600 121.223 0.111 0.000 2.093 16 L HA -0.075 4.266 4.340 0.002 0.000 0.208 16 L C 2.005 178.989 176.870 0.191 0.000 1.085 16 L CA 1.690 56.610 54.840 0.134 0.000 0.755 16 L CB -0.489 41.614 42.059 0.074 0.000 0.904 16 L HN 0.011 nan 8.230 nan 0.000 0.435 17 E N -0.394 119.904 120.200 0.163 0.000 2.072 17 E HA -0.212 4.139 4.350 0.002 0.000 0.191 17 E C 2.170 178.841 176.600 0.119 0.000 0.985 17 E CA 1.375 57.875 56.400 0.166 0.000 0.801 17 E CB -0.537 29.300 29.700 0.228 0.000 0.750 17 E HN 0.449 nan 8.360 nan 0.000 0.452 18 L N 0.647 121.948 121.223 0.129 0.000 2.017 18 L HA -0.215 4.127 4.340 0.002 0.000 0.208 18 L C 2.428 179.330 176.870 0.053 0.000 1.073 18 L CA 1.766 56.658 54.840 0.087 0.000 0.745 18 L CB -1.024 41.098 42.059 0.105 0.000 0.894 18 L HN 0.104 nan 8.230 nan 0.000 0.432 19 Y N -0.109 120.189 120.300 -0.003 0.000 2.165 19 Y HA -0.271 4.281 4.550 0.002 0.000 0.286 19 Y C 2.552 178.378 175.900 -0.123 0.000 1.155 19 Y CA 2.111 60.189 58.100 -0.038 0.000 1.164 19 Y CB -0.435 38.020 38.460 -0.010 0.000 0.978 19 Y HN 0.287 nan 8.280 nan 0.000 0.513 20 S N -0.759 114.898 115.700 -0.071 0.000 2.382 20 S HA -0.236 4.235 4.470 0.002 0.000 0.228 20 S C 2.201 176.413 174.600 -0.648 0.000 1.027 20 S CA 1.253 59.244 58.200 -0.348 0.000 0.991 20 S CB -0.647 62.578 63.200 0.042 0.000 0.823 20 S HN 0.608 nan 8.310 nan 0.000 0.469 21 S N 1.320 116.835 115.700 -0.308 0.000 2.368 21 S HA 0.024 4.496 4.470 0.002 0.000 0.225 21 S C 1.763 176.231 174.600 -0.220 0.000 1.030 21 S CA 0.860 58.940 58.200 -0.199 0.000 0.999 21 S CB -0.395 62.767 63.200 -0.064 0.000 0.844 21 S HN 0.466 nan 8.310 nan 0.000 0.459 22 L N 0.864 121.928 121.223 -0.266 0.000 2.156 22 L HA -0.006 4.335 4.340 0.002 0.000 0.208 22 L C 2.479 179.162 176.870 -0.311 0.000 1.095 22 L CA 0.677 55.378 54.840 -0.232 0.000 0.770 22 L CB -0.577 41.360 42.059 -0.204 0.000 0.914 22 L HN 0.355 nan 8.230 nan 0.000 0.439 23 L N -0.792 120.082 121.223 -0.581 0.000 2.046 23 L HA -0.238 4.104 4.340 0.002 0.000 0.208 23 L C 2.471 179.207 176.870 -0.224 0.000 1.077 23 L CA 1.959 56.469 54.840 -0.549 0.000 0.747 23 L CB -0.640 40.894 42.059 -0.875 0.000 0.896 23 L HN 0.099 nan 8.230 nan 0.000 0.432 24 Y N -0.452 119.736 120.300 -0.185 0.000 2.314 24 Y HA -0.139 4.412 4.550 0.002 0.000 0.293 24 Y C 2.772 178.641 175.900 -0.052 0.000 1.129 24 Y CA 1.173 59.210 58.100 -0.106 0.000 1.201 24 Y CB -1.109 37.320 38.460 -0.052 0.000 0.999 24 Y HN 0.409 nan 8.280 nan 0.000 0.541 25 Q N 0.511 120.360 119.800 0.082 0.000 2.079 25 Q HA -0.226 4.115 4.340 0.002 0.000 0.200 25 Q C 2.264 178.311 176.000 0.079 0.000 0.974 25 Q CA 1.879 57.722 55.803 0.067 0.000 0.840 25 Q CB -0.151 28.602 28.738 0.025 0.000 0.898 25 Q HN 0.331 nan 8.270 nan 0.000 0.430 26 Q N -0.267 119.566 119.800 0.055 0.000 2.119 26 Q HA -0.064 4.277 4.340 0.002 0.000 0.201 26 Q C 1.858 177.951 176.000 0.156 0.000 0.972 26 Q CA 1.936 57.801 55.803 0.103 0.000 0.847 26 Q CB -0.125 28.657 28.738 0.073 0.000 0.903 26 Q HN 0.536 nan 8.270 nan 0.000 0.433 27 M N -0.360 119.304 119.600 0.107 0.000 2.159 27 M HA -0.149 4.332 4.480 0.002 0.000 0.263 27 M C 2.205 178.596 176.300 0.152 0.000 1.063 27 M CA 1.635 56.976 55.300 0.068 0.000 1.110 27 M CB -0.299 32.233 32.600 -0.113 0.000 1.374 27 M HN 0.334 nan 8.290 nan 0.000 0.411 28 S N 0.702 116.490 115.700 0.146 0.000 2.382 28 S HA -0.101 4.370 4.470 0.002 0.000 0.228 28 S C 2.101 176.843 174.600 0.237 0.000 1.027 28 S CA 1.049 59.359 58.200 0.183 0.000 0.991 28 S CB -0.670 62.618 63.200 0.146 0.000 0.823 28 S HN 0.453 nan 8.310 nan 0.000 0.469 29 A N 0.997 123.952 122.820 0.226 0.000 1.908 29 A HA -0.078 4.244 4.320 0.002 0.000 0.218 29 A C 1.902 179.684 177.584 0.330 0.000 1.181 29 A CA 1.420 53.594 52.037 0.228 0.000 0.627 29 A CB -1.537 17.576 19.000 0.189 0.000 0.818 29 A HN 0.815 nan 8.150 nan 0.000 0.445 30 W N 0.114 121.544 121.300 0.217 0.000 2.338 30 W HA -0.256 4.405 4.660 0.002 0.000 0.304 30 W C 2.324 179.102 176.519 0.431 0.000 1.212 30 W CA 1.976 59.527 57.345 0.343 0.000 1.264 30 W CB -0.454 29.163 29.460 0.262 0.000 1.142 30 W HN 0.382 nan 8.180 nan 0.000 0.512 31 C N -0.385 119.314 119.300 0.665 0.000 2.432 31 C HA -0.181 4.280 4.460 0.002 0.000 0.277 31 C C 2.923 178.114 174.990 0.335 0.000 1.249 31 C CA 1.646 61.017 59.018 0.588 0.000 1.725 31 C CB -1.399 26.631 27.740 0.484 0.000 2.028 31 C HN 0.363 nan 8.230 nan 0.000 0.477 32 S N -0.457 115.395 115.700 0.253 0.000 2.353 32 S HA -0.219 4.253 4.470 0.002 0.000 0.222 32 S C 1.669 176.313 174.600 0.075 0.000 1.035 32 S CA 1.685 59.973 58.200 0.147 0.000 1.025 32 S CB -0.653 62.633 63.200 0.143 0.000 0.902 32 S HN 0.676 nan 8.310 nan 0.000 0.440 33 Y N 1.991 122.253 120.300 -0.064 0.000 2.193 33 Y HA -0.192 4.359 4.550 0.002 0.000 0.285 33 Y C 2.085 177.712 175.900 -0.454 0.000 1.166 33 Y CA 1.674 59.635 58.100 -0.232 0.000 1.181 33 Y CB -0.353 37.960 38.460 -0.245 0.000 0.976 33 Y HN 0.457 nan 8.280 nan 0.000 0.520 34 H N -0.410 118.436 119.070 -0.373 0.000 2.526 34 H HA 0.125 4.683 4.556 0.002 0.000 0.274 34 H C 1.116 176.013 175.328 -0.717 0.000 0.999 34 H CA 1.134 56.826 56.048 -0.592 0.000 1.157 34 H CB -0.166 29.118 29.762 -0.796 0.000 1.407 34 H HN 0.496 nan 8.280 nan 0.000 0.568 35 T N -2.957 111.339 114.554 -0.429 0.000 5.496 35 T HA -0.211 4.141 4.350 0.002 0.000 0.269 35 T C -0.031 174.417 174.700 -0.421 0.000 2.195 35 T CA 0.494 62.334 62.100 -0.435 0.000 3.732 35 T CB -2.887 65.701 68.868 -0.468 0.000 0.680 35 T HN 0.248 nan 8.240 nan 0.000 1.131 36 F N 1.834 121.834 119.950 0.084 0.000 2.441 36 F HA 0.491 5.020 4.527 0.002 0.000 0.337 36 F C 1.547 177.416 175.800 0.114 0.000 1.182 36 F CA -1.174 56.895 58.000 0.115 0.000 1.279 36 F CB 0.595 39.708 39.000 0.189 0.000 1.614 36 F HN 0.055 nan 8.300 nan 0.000 0.574 37 E N 1.275 121.583 120.200 0.180 0.000 2.153 37 E HA -0.144 4.207 4.350 0.002 0.000 0.194 37 E C 2.310 179.003 176.600 0.154 0.000 0.988 37 E CA 1.035 57.517 56.400 0.137 0.000 0.811 37 E CB -0.265 29.479 29.700 0.072 0.000 0.746 37 E HN 0.717 nan 8.360 nan 0.000 0.466 38 G N 1.115 110.005 108.800 0.149 0.000 2.404 38 G HA2 -0.170 3.792 3.960 0.002 0.000 0.215 38 G HA3 -0.170 3.792 3.960 0.002 0.000 0.215 38 G C 1.753 176.769 174.900 0.193 0.000 1.174 38 G CA 1.182 46.355 45.100 0.121 0.000 0.780 38 G HN 0.401 nan 8.290 nan 0.000 0.537 39 A N 1.118 124.087 122.820 0.248 0.000 1.933 39 A HA 0.287 4.609 4.320 0.002 0.000 0.218 39 A C 2.786 180.590 177.584 0.367 0.000 1.175 39 A CA 2.165 54.415 52.037 0.355 0.000 0.628 39 A CB -0.707 18.543 19.000 0.416 0.000 0.814 39 A HN 0.747 nan 8.150 nan 0.000 0.444 40 A N -0.037 122.963 122.820 0.299 0.000 1.877 40 A HA 0.145 4.467 4.320 0.002 0.000 0.216 40 A C 2.505 180.211 177.584 0.202 0.000 1.186 40 A CA 2.107 54.289 52.037 0.241 0.000 0.620 40 A CB -1.023 18.105 19.000 0.214 0.000 0.822 40 A HN 1.062 nan 8.150 nan 0.000 0.443 41 A N -1.347 121.589 122.820 0.193 0.000 1.930 41 A HA -0.015 4.307 4.320 0.002 0.000 0.217 41 A C 2.044 179.736 177.584 0.181 0.000 1.175 41 A CA 1.551 53.682 52.037 0.156 0.000 0.627 41 A CB -0.673 18.406 19.000 0.132 0.000 0.815 41 A HN 0.740 nan 8.150 nan 0.000 0.443 42 F N 0.425 120.438 119.950 0.105 0.000 2.146 42 F HA -0.066 4.462 4.527 0.002 0.000 0.298 42 F C 1.781 177.676 175.800 0.159 0.000 1.096 42 F CA 1.579 59.648 58.000 0.116 0.000 1.275 42 F CB -0.204 38.850 39.000 0.091 0.000 1.008 42 F HN 0.124 nan 8.300 nan 0.000 0.480 43 L N -0.148 121.146 121.223 0.118 0.000 2.141 43 L HA -0.128 4.213 4.340 0.002 0.000 0.209 43 L C 2.643 179.528 176.870 0.024 0.000 1.094 43 L CA 1.109 55.948 54.840 -0.001 0.000 0.763 43 L CB -0.585 41.519 42.059 0.075 0.000 0.908 43 L HN 0.053 nan 8.230 nan 0.000 0.437 44 R N -0.034 120.498 120.500 0.054 0.000 2.073 44 R HA -0.130 4.212 4.340 0.002 0.000 0.234 44 R C 2.498 178.802 176.300 0.007 0.000 1.134 44 R CA 1.408 57.538 56.100 0.051 0.000 0.952 44 R CB -0.061 30.276 30.300 0.061 0.000 0.850 44 R HN 0.230 nan 8.270 nan 0.000 0.433 45 R N -1.046 119.428 120.500 -0.044 0.000 2.096 45 R HA -0.126 4.216 4.340 0.002 0.000 0.235 45 R C 2.133 178.326 176.300 -0.178 0.000 1.127 45 R CA 1.261 57.297 56.100 -0.106 0.000 0.968 45 R CB -0.353 29.867 30.300 -0.133 0.000 0.861 45 R HN 0.453 nan 8.270 nan 0.000 0.440 46 H N -0.219 118.705 119.070 -0.244 0.000 2.462 46 H HA 0.040 4.597 4.556 0.002 0.000 0.292 46 H C 1.958 177.311 175.328 0.042 0.000 1.049 46 H CA 1.204 57.151 56.048 -0.167 0.000 1.334 46 H CB 0.228 29.800 29.762 -0.318 0.000 1.404 46 H HN 0.265 nan 8.280 nan 0.000 0.544 47 A N 0.981 123.896 122.820 0.159 0.000 1.898 47 A HA -0.184 4.137 4.320 0.002 0.000 0.216 47 A C 2.350 179.969 177.584 0.058 0.000 1.181 47 A CA 1.290 53.421 52.037 0.157 0.000 0.620 47 A CB -0.369 18.697 19.000 0.109 0.000 0.819 47 A HN 0.430 nan 8.150 nan 0.000 0.442 48 Q N -0.755 119.056 119.800 0.017 0.000 2.124 48 Q HA -0.203 4.138 4.340 0.002 0.000 0.202 48 Q C 2.105 178.104 176.000 -0.002 0.000 0.977 48 Q CA 1.568 57.372 55.803 0.002 0.000 0.850 48 Q CB -0.180 28.552 28.738 -0.010 0.000 0.901 48 Q HN 0.878 nan 8.270 nan 0.000 0.429 49 E N 1.034 121.205 120.200 -0.048 0.000 2.051 49 E HA -0.250 4.102 4.350 0.002 0.000 0.192 49 E C 1.716 178.255 176.600 -0.102 0.000 0.991 49 E CA 1.073 57.441 56.400 -0.053 0.000 0.799 49 E CB 0.105 29.696 29.700 -0.182 0.000 0.748 49 E HN 0.136 nan 8.360 nan 0.000 0.449 50 E N 0.127 120.240 120.200 -0.146 0.000 2.204 50 E HA -0.185 4.166 4.350 0.002 0.000 0.195 50 E C 1.754 178.364 176.600 0.018 0.000 0.990 50 E CA 1.012 57.294 56.400 -0.196 0.000 0.821 50 E CB -0.156 29.536 29.700 -0.013 0.000 0.750 50 E HN 0.269 nan 8.360 nan 0.000 0.477 51 M N -0.185 119.441 119.600 0.044 0.000 2.175 51 M HA -0.123 4.359 4.480 0.002 0.000 0.264 51 M C 2.111 178.490 176.300 0.131 0.000 1.063 51 M CA 2.056 57.400 55.300 0.072 0.000 1.119 51 M CB -0.715 31.905 32.600 0.035 0.000 1.377 51 M HN 0.222 nan 8.290 nan 0.000 0.415 52 T N -2.728 111.927 114.554 0.169 0.000 2.867 52 T HA -0.166 4.186 4.350 0.002 0.000 0.268 52 T C 1.761 176.653 174.700 0.321 0.000 1.057 52 T CA 1.668 63.892 62.100 0.207 0.000 1.136 52 T CB -1.031 67.958 68.868 0.201 0.000 0.874 52 T HN 0.604 nan 8.240 nan 0.000 0.466 53 H N -0.114 119.092 119.070 0.227 0.000 2.389 53 H HA 0.058 4.615 4.556 0.002 0.000 0.299 53 H C 2.453 178.014 175.328 0.387 0.000 1.081 53 H CA 1.366 57.644 56.048 0.383 0.000 1.345 53 H CB -0.136 29.896 29.762 0.450 0.000 1.393 53 H HN 0.268 nan 8.280 nan 0.000 0.520 54 M N 1.257 121.093 119.600 0.393 0.000 2.099 54 M HA -0.198 4.283 4.480 0.002 0.000 0.262 54 M C 1.856 178.325 176.300 0.283 0.000 1.067 54 M CA 1.672 57.148 55.300 0.294 0.000 1.124 54 M CB -0.292 32.423 32.600 0.192 0.000 1.353 54 M HN 0.238 nan 8.290 nan 0.000 0.410 55 Q N -0.384 119.540 119.800 0.207 0.000 2.124 55 Q HA -0.147 4.194 4.340 0.002 0.000 0.202 55 Q C 2.179 178.328 176.000 0.248 0.000 0.977 55 Q CA 1.677 57.580 55.803 0.166 0.000 0.850 55 Q CB -0.139 28.636 28.738 0.062 0.000 0.901 55 Q HN 0.463 nan 8.270 nan 0.000 0.429 56 R N -0.037 120.602 120.500 0.233 0.000 2.091 56 R HA -0.143 4.198 4.340 0.002 0.000 0.238 56 R C 2.100 178.673 176.300 0.456 0.000 1.136 56 R CA 1.152 57.403 56.100 0.252 0.000 0.959 56 R CB -0.202 30.144 30.300 0.078 0.000 0.856 56 R HN 0.287 nan 8.270 nan 0.000 0.437 57 L N -0.808 120.709 121.223 0.490 0.000 2.072 57 L HA -0.145 4.196 4.340 0.002 0.000 0.205 57 L C 2.174 179.219 176.870 0.292 0.000 1.079 57 L CA 0.862 55.954 54.840 0.420 0.000 0.752 57 L CB -0.383 41.866 42.059 0.316 0.000 0.906 57 L HN 0.133 nan 8.230 nan 0.000 0.436 58 F N 1.320 121.361 119.950 0.151 0.000 2.065 58 F HA -0.325 4.203 4.527 0.002 0.000 0.298 58 F C 2.236 178.072 175.800 0.059 0.000 1.112 58 F CA 2.063 60.116 58.000 0.089 0.000 1.212 58 F CB -0.159 38.888 39.000 0.079 0.000 0.975 58 F HN 0.149 nan 8.300 nan 0.000 0.476 59 D N -0.922 119.672 120.400 0.323 0.000 2.117 59 D HA -0.250 4.391 4.640 0.002 0.000 0.197 59 D C 1.990 178.310 176.300 0.034 0.000 0.987 59 D CA 1.598 55.702 54.000 0.173 0.000 0.829 59 D CB -0.952 39.955 40.800 0.178 0.000 0.961 59 D HN 0.412 nan 8.370 nan 0.000 0.460 60 Y N 1.405 121.636 120.300 -0.115 0.000 2.114 60 Y HA -0.205 4.346 4.550 0.002 0.000 0.282 60 Y C 2.225 177.964 175.900 -0.269 0.000 1.165 60 Y CA 1.345 59.245 58.100 -0.333 0.000 1.148 60 Y CB -0.514 37.442 38.460 -0.841 0.000 0.972 60 Y HN -0.066 nan 8.280 nan 0.000 0.504 61 L N -0.560 120.535 121.223 -0.213 0.000 2.046 61 L HA -0.254 4.087 4.340 0.002 0.000 0.208 61 L C 2.606 179.294 176.870 -0.303 0.000 1.077 61 L CA 2.060 56.730 54.840 -0.283 0.000 0.747 61 L CB -1.011 40.917 42.059 -0.218 0.000 0.896 61 L HN 0.417 nan 8.230 nan 0.000 0.432 62 T N -4.420 109.972 114.554 -0.270 0.000 2.812 62 T HA -0.150 4.201 4.350 0.002 0.000 0.264 62 T C 1.512 176.103 174.700 -0.181 0.000 1.042 62 T CA 1.136 63.110 62.100 -0.211 0.000 1.140 62 T CB -0.362 68.416 68.868 -0.149 0.000 0.870 62 T HN 0.157 nan 8.240 nan 0.000 0.445 63 D N 2.251 122.533 120.400 -0.196 0.000 2.178 63 D HA -0.059 4.582 4.640 0.002 0.000 0.201 63 D C 2.209 178.366 176.300 -0.239 0.000 0.980 63 D CA 1.834 55.724 54.000 -0.184 0.000 0.842 63 D CB -0.568 40.127 40.800 -0.174 0.000 0.948 63 D HN 0.722 nan 8.370 nan 0.000 0.472 64 T N -3.200 111.140 114.554 -0.357 0.000 3.219 64 T HA 0.364 4.716 4.350 0.002 0.000 0.249 64 T C 1.429 175.996 174.700 -0.222 0.000 1.099 64 T CA 0.334 62.231 62.100 -0.337 0.000 0.988 64 T CB 0.111 68.675 68.868 -0.506 0.000 0.999 64 T HN 0.184 nan 8.240 nan 0.000 0.550 65 G N 1.452 110.142 108.800 -0.183 0.000 2.176 65 G HA2 -0.227 3.734 3.960 0.002 0.000 0.252 65 G HA3 -0.227 3.734 3.960 0.002 0.000 0.252 65 G C -0.195 174.624 174.900 -0.134 0.000 1.024 65 G CA -0.246 44.774 45.100 -0.133 0.000 0.755 65 G HN 0.618 nan 8.290 nan 0.000 0.507 66 N N -0.870 117.729 118.700 -0.168 0.000 2.432 66 N HA 0.621 5.362 4.740 0.002 0.000 0.292 66 N C -0.739 174.670 175.510 -0.169 0.000 1.193 66 N CA -0.699 52.259 53.050 -0.154 0.000 0.878 66 N CB 1.879 40.268 38.487 -0.163 0.000 1.252 66 N HN 0.186 nan 8.380 nan 0.000 0.520 67 L N 3.095 124.231 121.223 -0.144 0.000 2.297 67 L HA 0.413 4.754 4.340 0.002 0.000 0.277 67 L C -2.238 174.527 176.870 -0.174 0.000 1.040 67 L CA -1.601 53.147 54.840 -0.153 0.000 0.867 67 L CB 0.535 42.538 42.059 -0.093 0.000 1.244 67 L HN 0.348 nan 8.230 nan 0.000 0.433 68 P HA 0.110 nan 4.420 nan 0.000 0.268 68 P C -1.138 176.086 177.300 -0.127 0.000 1.205 68 P CA -0.198 62.734 63.100 -0.280 0.000 0.771 68 P CB 0.636 31.933 31.700 -0.672 0.000 0.858 69 R N 3.395 123.875 120.500 -0.035 0.000 2.451 69 R HA 0.437 4.779 4.340 0.002 0.000 0.307 69 R C -0.600 175.741 176.300 0.069 0.000 0.965 69 R CA -0.737 55.377 56.100 0.023 0.000 0.865 69 R CB 0.553 30.856 30.300 0.006 0.000 1.174 69 R HN 0.411 nan 8.270 nan 0.000 0.455 70 I N 4.869 125.505 120.570 0.109 0.000 2.379 70 I HA 0.099 4.271 4.170 0.002 0.000 0.290 70 I C 0.224 176.385 176.117 0.074 0.000 1.063 70 I CA -0.386 60.981 61.300 0.113 0.000 1.351 70 I CB 0.697 38.775 38.000 0.131 0.000 1.410 70 I HN 0.567 nan 8.210 nan 0.000 0.505 71 N N 3.966 122.704 118.700 0.064 0.000 2.448 71 N HA 0.279 5.020 4.740 0.002 0.000 0.274 71 N C -0.083 175.456 175.510 0.048 0.000 1.239 71 N CA -0.420 52.658 53.050 0.046 0.000 0.982 71 N CB 0.589 39.097 38.487 0.035 0.000 1.199 71 N HN 0.407 nan 8.380 nan 0.000 0.576 72 T N 0.592 115.169 114.554 0.037 0.000 2.928 72 T HA 0.170 4.522 4.350 0.002 0.000 0.305 72 T C 0.080 174.812 174.700 0.052 0.000 1.035 72 T CA -0.126 61.997 62.100 0.039 0.000 1.145 72 T CB 0.252 69.137 68.868 0.028 0.000 0.963 72 T HN 0.071 nan 8.240 nan 0.000 0.545 73 V N 4.555 124.511 119.914 0.069 0.000 2.370 73 V HA 0.250 4.372 4.120 0.002 0.000 0.283 73 V C 0.471 176.637 176.094 0.119 0.000 1.023 73 V CA -0.908 61.460 62.300 0.113 0.000 0.857 73 V CB 1.278 33.180 31.823 0.131 0.000 0.985 73 V HN 0.856 nan 8.190 nan 0.000 0.443 74 E N 1.977 122.257 120.200 0.133 0.000 2.398 74 E HA 0.187 4.538 4.350 0.002 0.000 0.263 74 E C 0.261 176.987 176.600 0.209 0.000 1.046 74 E CA -0.152 56.324 56.400 0.128 0.000 0.908 74 E CB 0.704 30.447 29.700 0.072 0.000 0.963 74 E HN 0.633 nan 8.360 nan 0.000 0.431 75 S N 2.302 118.093 115.700 0.151 0.000 2.549 75 S HA 0.050 4.522 4.470 0.002 0.000 0.286 75 S C -1.436 173.283 174.600 0.199 0.000 1.314 75 S CA -1.257 57.032 58.200 0.149 0.000 1.062 75 S CB 0.451 63.724 63.200 0.122 0.000 0.865 75 S HN 0.383 nan 8.310 nan 0.000 0.498 76 P HA 0.127 nan 4.420 nan 0.000 0.255 76 P C 0.169 177.525 177.300 0.094 0.000 1.248 76 P CA -0.264 62.870 63.100 0.057 0.000 0.807 76 P CB -0.113 31.471 31.700 -0.195 0.000 1.150 77 F N 2.358 122.316 119.950 0.013 0.000 2.608 77 F HA 0.285 4.814 4.527 0.002 0.000 0.380 77 F C 0.223 176.009 175.800 -0.023 0.000 1.083 77 F CA 0.229 58.237 58.000 0.013 0.000 1.266 77 F CB 0.304 39.312 39.000 0.013 0.000 1.076 77 F HN 0.101 nan 8.300 nan 0.000 0.574 78 A N 4.389 126.693 122.820 -0.860 0.000 2.599 78 A HA 0.602 4.924 4.320 0.002 0.000 0.290 78 A C -1.458 175.513 177.584 -1.022 0.000 1.101 78 A CA -0.837 50.726 52.037 -0.790 0.000 0.674 78 A CB 1.335 19.980 19.000 -0.592 0.000 1.277 78 A HN 0.538 nan 8.150 nan 0.000 0.419 79 E N -0.282 119.438 120.200 -0.801 0.000 2.202 79 E HA 0.714 5.065 4.350 0.002 0.000 0.272 79 E C -1.962 174.134 176.600 -0.839 0.000 0.951 79 E CA -0.203 55.859 56.400 -0.563 0.000 0.813 79 E CB 1.010 30.603 29.700 -0.177 0.000 1.151 79 E HN 0.412 nan 8.360 nan 0.000 0.398 80 Y N 0.465 120.630 120.300 -0.224 0.000 2.462 80 Y HA 0.181 4.732 4.550 0.002 0.000 0.346 80 Y C 1.330 177.189 175.900 -0.068 0.000 0.976 80 Y CA -0.624 57.231 58.100 -0.408 0.000 1.044 80 Y CB 2.183 39.956 38.460 -1.146 0.000 1.230 80 Y HN 0.559 nan 8.280 nan 0.000 0.455 81 S N -0.009 115.752 115.700 0.101 0.000 2.470 81 S HA 0.135 4.606 4.470 0.002 0.000 0.225 81 S C 0.365 175.098 174.600 0.221 0.000 1.006 81 S CA 0.697 58.996 58.200 0.166 0.000 0.934 81 S CB -0.171 63.088 63.200 0.098 0.000 0.778 81 S HN 0.677 nan 8.310 nan 0.000 0.517 82 S N -0.776 115.004 115.700 0.133 0.000 2.636 82 S HA 0.505 4.976 4.470 0.002 0.000 0.266 82 S C -0.037 174.552 174.600 -0.018 0.000 1.147 82 S CA -0.518 57.794 58.200 0.187 0.000 0.815 82 S CB 0.654 63.925 63.200 0.119 0.000 1.119 82 S HN 0.129 nan 8.310 nan 0.000 0.470 83 L N 1.303 122.563 121.223 0.062 0.000 2.141 83 L HA 0.075 4.416 4.340 0.002 0.000 0.209 83 L C 2.070 178.921 176.870 -0.031 0.000 1.094 83 L CA 2.229 57.026 54.840 -0.071 0.000 0.763 83 L CB -0.812 41.073 42.059 -0.291 0.000 0.908 83 L HN 0.943 nan 8.230 nan 0.000 0.437 84 D N -0.440 119.944 120.400 -0.027 0.000 2.097 84 D HA -0.273 4.369 4.640 0.002 0.000 0.195 84 D C 1.998 178.287 176.300 -0.019 0.000 0.989 84 D CA 1.450 55.445 54.000 -0.008 0.000 0.827 84 D CB 0.139 40.931 40.800 -0.014 0.000 0.966 84 D HN 0.614 nan 8.370 nan 0.000 0.456 85 E N 0.159 120.325 120.200 -0.057 0.000 2.153 85 E HA -0.159 4.192 4.350 0.002 0.000 0.194 85 E C 2.528 179.024 176.600 -0.173 0.000 0.988 85 E CA 0.428 56.792 56.400 -0.060 0.000 0.811 85 E CB -0.208 29.481 29.700 -0.018 0.000 0.746 85 E HN 0.297 nan 8.360 nan 0.000 0.466 86 L N -0.230 120.742 121.223 -0.418 0.000 2.027 86 L HA -0.126 4.216 4.340 0.002 0.000 0.206 86 L C 2.049 178.600 176.870 -0.531 0.000 1.074 86 L CA 1.270 55.600 54.840 -0.849 0.000 0.745 86 L CB -0.216 41.118 42.059 -1.209 0.000 0.898 86 L HN 0.141 nan 8.230 nan 0.000 0.433 87 F N -0.430 119.367 119.950 -0.255 0.000 2.407 87 F HA -0.138 4.390 4.527 0.002 0.000 0.299 87 F C 2.627 178.414 175.800 -0.023 0.000 1.097 87 F CA 0.759 58.695 58.000 -0.107 0.000 1.422 87 F CB -0.218 38.716 39.000 -0.109 0.000 1.067 87 F HN 0.163 nan 8.300 nan 0.000 0.539 88 Q N 0.284 120.145 119.800 0.102 0.000 2.079 88 Q HA -0.149 4.193 4.340 0.002 0.000 0.200 88 Q C 2.170 178.238 176.000 0.114 0.000 0.974 88 Q CA 1.159 57.033 55.803 0.117 0.000 0.840 88 Q CB -0.327 28.449 28.738 0.064 0.000 0.898 88 Q HN 0.404 nan 8.270 nan 0.000 0.430 89 E N 0.005 120.220 120.200 0.024 0.000 2.106 89 E HA -0.120 4.231 4.350 0.002 0.000 0.192 89 E C 2.077 178.701 176.600 0.039 0.000 0.984 89 E CA 1.729 58.146 56.400 0.028 0.000 0.806 89 E CB -0.186 29.520 29.700 0.011 0.000 0.750 89 E HN 0.547 nan 8.360 nan 0.000 0.458 90 T N -1.043 113.499 114.554 -0.020 0.000 2.746 90 T HA -0.211 4.140 4.350 0.002 0.000 0.267 90 T C 2.046 176.703 174.700 -0.071 0.000 1.039 90 T CA 1.192 63.258 62.100 -0.057 0.000 1.142 90 T CB -0.657 68.102 68.868 -0.181 0.000 0.866 90 T HN 0.132 nan 8.240 nan 0.000 0.444 91 Y N 2.702 122.967 120.300 -0.059 0.000 2.181 91 Y HA 0.007 4.558 4.550 0.002 0.000 0.288 91 Y C 2.185 178.063 175.900 -0.037 0.000 1.146 91 Y CA 1.451 59.525 58.100 -0.043 0.000 1.164 91 Y CB -0.334 38.163 38.460 0.063 0.000 0.982 91 Y HN 0.004 nan 8.280 nan 0.000 0.515 92 K N -0.579 119.787 120.400 -0.057 0.000 2.097 92 K HA -0.197 4.124 4.320 0.002 0.000 0.206 92 K C 2.085 178.627 176.600 -0.096 0.000 1.049 92 K CA 1.908 58.117 56.287 -0.130 0.000 0.933 92 K CB -1.093 31.405 32.500 -0.003 0.000 0.717 92 K HN 0.556 nan 8.250 nan 0.000 0.442 93 H N 1.171 120.189 119.070 -0.087 0.000 2.389 93 H HA -0.005 4.552 4.556 0.002 0.000 0.299 93 H C 1.642 176.926 175.328 -0.075 0.000 1.081 93 H CA 1.503 57.526 56.048 -0.041 0.000 1.345 93 H CB 0.334 30.120 29.762 0.040 0.000 1.393 93 H HN 0.105 nan 8.280 nan 0.000 0.520 94 E N 0.520 120.626 120.200 -0.157 0.000 2.110 94 E HA -0.172 4.180 4.350 0.002 0.000 0.193 94 E C 2.157 178.621 176.600 -0.227 0.000 0.988 94 E CA 1.038 57.312 56.400 -0.209 0.000 0.804 94 E CB -0.082 29.449 29.700 -0.282 0.000 0.745 94 E HN 0.714 nan 8.360 nan 0.000 0.458 95 Q N 0.139 119.759 119.800 -0.300 0.000 2.167 95 Q HA -0.132 4.210 4.340 0.002 0.000 0.202 95 Q C 2.329 178.213 176.000 -0.192 0.000 0.970 95 Q CA 0.764 56.405 55.803 -0.271 0.000 0.855 95 Q CB -0.148 28.373 28.738 -0.363 0.000 0.911 95 Q HN 0.145 nan 8.270 nan 0.000 0.438 96 L N 0.624 121.718 121.223 -0.214 0.000 2.056 96 L HA -0.144 4.198 4.340 0.002 0.000 0.207 96 L C 2.000 178.764 176.870 -0.177 0.000 1.078 96 L CA 1.488 56.216 54.840 -0.186 0.000 0.749 96 L CB -0.232 41.699 42.059 -0.214 0.000 0.901 96 L HN 0.143 nan 8.230 nan 0.000 0.433 97 I N -0.844 119.587 120.570 -0.230 0.000 2.208 97 I HA -0.320 3.852 4.170 0.002 0.000 0.245 97 I C 2.254 178.334 176.117 -0.062 0.000 1.097 97 I CA 1.760 62.978 61.300 -0.137 0.000 1.363 97 I CB -0.685 37.252 38.000 -0.106 0.000 1.051 97 I HN 0.295 nan 8.210 nan 0.000 0.413 98 T N -0.098 114.416 114.554 -0.066 0.000 2.720 98 T HA -0.280 4.072 4.350 0.002 0.000 0.268 98 T C 1.861 176.540 174.700 -0.034 0.000 1.037 98 T CA 1.553 63.632 62.100 -0.034 0.000 1.144 98 T CB -0.261 68.582 68.868 -0.042 0.000 0.864 98 T HN 0.433 nan 8.240 nan 0.000 0.444 99 Q N 0.405 120.172 119.800 -0.055 0.000 2.050 99 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 99 Q C 2.075 178.057 176.000 -0.030 0.000 0.980 99 Q CA 1.218 56.995 55.803 -0.043 0.000 0.840 99 Q CB 0.014 28.718 28.738 -0.056 0.000 0.898 99 Q HN 0.189 nan 8.270 nan 0.000 0.424 100 K N 0.622 120.998 120.400 -0.039 0.000 2.097 100 K HA -0.101 4.220 4.320 0.002 0.000 0.206 100 K C 2.070 178.659 176.600 -0.020 0.000 1.049 100 K CA 0.716 56.986 56.287 -0.028 0.000 0.933 100 K CB -0.376 32.102 32.500 -0.037 0.000 0.717 100 K HN 0.316 nan 8.250 nan 0.000 0.442 101 I N 1.942 122.498 120.570 -0.024 0.000 2.226 101 I HA -0.248 3.924 4.170 0.002 0.000 0.245 101 I C 1.634 177.747 176.117 -0.006 0.000 1.100 101 I CA 1.175 62.457 61.300 -0.031 0.000 1.374 101 I CB -1.095 36.896 38.000 -0.014 0.000 1.057 101 I HN 0.166 nan 8.210 nan 0.000 0.413 102 N N 1.009 119.714 118.700 0.008 0.000 2.166 102 N HA -0.180 4.562 4.740 0.002 0.000 0.186 102 N C 1.756 177.313 175.510 0.078 0.000 1.019 102 N CA 1.123 54.196 53.050 0.038 0.000 0.856 102 N CB -0.201 38.298 38.487 0.020 0.000 0.993 102 N HN 0.481 nan 8.380 nan 0.000 0.426 103 E N 0.421 120.655 120.200 0.056 0.000 2.106 103 E HA -0.065 4.286 4.350 0.002 0.000 0.192 103 E C 1.979 178.646 176.600 0.111 0.000 0.984 103 E CA 0.391 56.845 56.400 0.090 0.000 0.806 103 E CB -0.029 29.699 29.700 0.047 0.000 0.750 103 E HN 0.277 nan 8.360 nan 0.000 0.458 104 L N 0.364 121.626 121.223 0.064 0.000 2.072 104 L HA -0.129 4.213 4.340 0.002 0.000 0.205 104 L C 2.460 179.386 176.870 0.093 0.000 1.079 104 L CA 0.874 55.746 54.840 0.053 0.000 0.752 104 L CB -0.240 41.823 42.059 0.007 0.000 0.906 104 L HN 0.139 nan 8.230 nan 0.000 0.436 105 A N -0.954 121.932 122.820 0.110 0.000 1.933 105 A HA -0.312 4.009 4.320 0.002 0.000 0.218 105 A C 2.044 179.818 177.584 0.317 0.000 1.175 105 A CA 1.911 54.072 52.037 0.207 0.000 0.628 105 A CB -0.791 18.285 19.000 0.128 0.000 0.814 105 A HN 0.559 nan 8.150 nan 0.000 0.444 106 H N 0.109 119.263 119.070 0.141 0.000 2.353 106 H HA 0.057 4.615 4.556 0.002 0.000 0.300 106 H C 2.157 177.525 175.328 0.066 0.000 1.090 106 H CA 1.836 57.944 56.048 0.100 0.000 1.327 106 H CB -0.332 29.466 29.762 0.060 0.000 1.383 106 H HN 0.367 nan 8.280 nan 0.000 0.508 107 A N 0.835 123.641 122.820 -0.023 0.000 1.902 107 A HA -0.068 4.253 4.320 0.002 0.000 0.217 107 A C 2.636 180.171 177.584 -0.082 0.000 1.181 107 A CA 1.802 53.784 52.037 -0.091 0.000 0.623 107 A CB -1.349 17.649 19.000 -0.004 0.000 0.818 107 A HN 0.616 nan 8.150 nan 0.000 0.443 108 A N -0.949 121.880 122.820 0.014 0.000 1.877 108 A HA -0.139 4.183 4.320 0.002 0.000 0.216 108 A C 2.222 179.743 177.584 -0.106 0.000 1.186 108 A CA 1.974 54.026 52.037 0.024 0.000 0.620 108 A CB -0.496 18.617 19.000 0.189 0.000 0.822 108 A HN 0.427 nan 8.150 nan 0.000 0.443 109 M N -0.452 119.086 119.600 -0.104 0.000 2.065 109 M HA -0.130 4.351 4.480 0.002 0.000 0.259 109 M C 2.290 178.434 176.300 -0.259 0.000 1.069 109 M CA 2.254 57.403 55.300 -0.251 0.000 1.110 109 M CB -1.780 30.700 32.600 -0.199 0.000 1.328 109 M HN 0.486 nan 8.290 nan 0.000 0.405 110 T N 0.885 115.272 114.554 -0.278 0.000 2.665 110 T HA -0.166 4.186 4.350 0.002 0.000 0.268 110 T C 1.283 175.873 174.700 -0.182 0.000 1.035 110 T CA 1.757 63.713 62.100 -0.240 0.000 1.151 110 T CB -0.502 68.187 68.868 -0.297 0.000 0.862 110 T HN 0.384 nan 8.240 nan 0.000 0.438 111 N N 1.052 119.643 118.700 -0.182 0.000 2.501 111 N HA 0.105 4.846 4.740 0.002 0.000 0.195 111 N C 0.191 175.572 175.510 -0.215 0.000 1.213 111 N CA -0.006 52.953 53.050 -0.153 0.000 0.864 111 N CB -0.214 38.206 38.487 -0.112 0.000 0.999 111 N HN 0.385 nan 8.380 nan 0.000 0.454 112 Q N -0.248 119.350 119.800 -0.336 0.000 2.437 112 Q HA -0.227 4.115 4.340 0.002 0.000 0.274 112 Q C -0.830 174.743 176.000 -0.712 0.000 1.165 112 Q CA 0.559 55.988 55.803 -0.624 0.000 0.925 112 Q CB -1.118 27.453 28.738 -0.279 0.000 1.327 112 Q HN 0.359 nan 8.270 nan 0.000 0.505 113 D N -0.667 119.444 120.400 -0.482 0.000 2.619 113 D HA 0.052 4.693 4.640 0.002 0.000 0.224 113 D C 0.265 176.453 176.300 -0.186 0.000 1.133 113 D CA -0.171 53.687 54.000 -0.237 0.000 1.017 113 D CB -0.098 40.659 40.800 -0.072 0.000 1.077 113 D HN 0.219 nan 8.370 nan 0.000 0.503 114 Y N 1.013 121.365 120.300 0.087 0.000 2.207 114 Y HA -0.087 4.464 4.550 0.002 0.000 0.287 114 Y C -0.589 175.434 175.900 0.205 0.000 1.156 114 Y CA 0.828 59.004 58.100 0.127 0.000 1.182 114 Y CB -1.547 36.952 38.460 0.065 0.000 0.979 114 Y HN 0.401 nan 8.280 nan 0.000 0.521 115 P HA -0.095 nan 4.420 nan 0.000 0.216 115 P C 1.590 179.067 177.300 0.296 0.000 1.153 115 P CA 2.099 65.361 63.100 0.270 0.000 0.844 115 P CB -0.028 31.804 31.700 0.221 0.000 0.787 116 T N -0.954 113.763 114.554 0.272 0.000 2.777 116 T HA -0.117 4.234 4.350 0.002 0.000 0.266 116 T C 1.456 176.288 174.700 0.221 0.000 1.040 116 T CA 0.860 63.087 62.100 0.212 0.000 1.141 116 T CB -0.983 68.003 68.868 0.196 0.000 0.868 116 T HN 0.012 nan 8.240 nan 0.000 0.444 117 F N 2.914 122.929 119.950 0.108 0.000 2.126 117 F HA -0.130 4.399 4.527 0.002 0.000 0.299 117 F C 2.292 178.166 175.800 0.123 0.000 1.096 117 F CA 1.291 59.352 58.000 0.102 0.000 1.255 117 F CB -0.362 38.705 39.000 0.112 0.000 0.997 117 F HN 0.115 nan 8.300 nan 0.000 0.479 118 N N 0.225 119.097 118.700 0.286 0.000 2.084 118 N HA -0.282 4.459 4.740 0.002 0.000 0.190 118 N C 2.218 177.777 175.510 0.083 0.000 1.030 118 N CA 1.724 54.882 53.050 0.180 0.000 0.849 118 N CB -0.684 37.953 38.487 0.250 0.000 1.012 118 N HN 0.460 nan 8.380 nan 0.000 0.423 119 F N 1.724 121.649 119.950 -0.042 0.000 2.161 119 F HA -0.084 4.444 4.527 0.002 0.000 0.300 119 F C 2.048 177.829 175.800 -0.032 0.000 1.089 119 F CA 1.056 58.986 58.000 -0.116 0.000 1.282 119 F CB -0.171 38.555 39.000 -0.456 0.000 1.010 119 F HN 0.007 nan 8.300 nan 0.000 0.485 120 L N 0.163 121.239 121.223 -0.245 0.000 2.376 120 L HA -0.142 4.199 4.340 0.002 0.000 0.219 120 L C 2.348 179.107 176.870 -0.185 0.000 1.133 120 L CA 0.259 54.938 54.840 -0.269 0.000 0.816 120 L CB -0.691 41.238 42.059 -0.217 0.000 0.933 120 L HN 0.168 nan 8.230 nan 0.000 0.449 121 Q N -0.768 118.890 119.800 -0.238 0.000 2.181 121 Q HA -0.260 4.081 4.340 0.002 0.000 0.205 121 Q C 1.841 177.778 176.000 -0.104 0.000 0.980 121 Q CA 1.602 57.287 55.803 -0.197 0.000 0.862 121 Q CB -0.487 28.152 28.738 -0.166 0.000 0.905 121 Q HN 0.642 nan 8.270 nan 0.000 0.429 122 W N 0.424 121.572 121.300 -0.253 0.000 2.358 122 W HA -0.235 4.426 4.660 0.002 0.000 0.303 122 W C 1.541 177.854 176.519 -0.343 0.000 1.208 122 W CA 1.400 58.561 57.345 -0.308 0.000 1.274 122 W CB -0.464 28.737 29.460 -0.432 0.000 1.138 122 W HN 0.125 nan 8.180 nan 0.000 0.515 123 Y N -0.370 119.798 120.300 -0.220 0.000 2.242 123 Y HA -0.209 4.343 4.550 0.003 0.000 0.291 123 Y C 2.494 178.211 175.900 -0.304 0.000 1.137 123 Y CA 1.822 59.725 58.100 -0.329 0.000 1.181 123 Y CB -1.163 37.212 38.460 -0.140 0.000 0.989 123 Y HN -0.244 nan 8.280 nan 0.000 0.527 124 V N -0.163 119.701 119.914 -0.084 0.000 2.287 124 V HA -0.326 3.795 4.120 0.002 0.000 0.248 124 V C 2.438 178.461 176.094 -0.117 0.000 1.053 124 V CA 2.152 64.399 62.300 -0.088 0.000 1.027 124 V CB -1.173 30.586 31.823 -0.106 0.000 0.646 124 V HN 0.578 nan 8.190 nan 0.000 0.447 125 S N -0.421 115.158 115.700 -0.203 0.000 2.356 125 S HA -0.238 4.234 4.470 0.002 0.000 0.223 125 S C 1.938 176.416 174.600 -0.202 0.000 1.032 125 S CA 1.430 59.516 58.200 -0.190 0.000 1.005 125 S CB -0.482 62.580 63.200 -0.231 0.000 0.867 125 S HN 0.493 nan 8.310 nan 0.000 0.449 126 E N 1.280 121.209 120.200 -0.452 0.000 2.058 126 E HA -0.094 4.257 4.350 0.002 0.000 0.194 126 E C 2.391 178.907 176.600 -0.140 0.000 0.997 126 E CA 1.182 57.322 56.400 -0.433 0.000 0.801 126 E CB -0.563 28.588 29.700 -0.915 0.000 0.746 126 E HN 0.476 nan 8.360 nan 0.000 0.450 127 Q N -0.440 119.303 119.800 -0.095 0.000 2.135 127 Q HA -0.188 4.154 4.340 0.002 0.000 0.204 127 Q C 2.140 178.171 176.000 0.051 0.000 0.981 127 Q CA 1.672 57.488 55.803 0.021 0.000 0.856 127 Q CB -0.669 28.086 28.738 0.027 0.000 0.902 127 Q HN 0.522 nan 8.270 nan 0.000 0.425 128 H N 0.857 119.904 119.070 -0.038 0.000 2.353 128 H HA -0.087 4.470 4.556 0.002 0.000 0.300 128 H C 1.633 176.974 175.328 0.021 0.000 1.090 128 H CA 1.851 57.893 56.048 -0.009 0.000 1.327 128 H CB 0.389 30.132 29.762 -0.032 0.000 1.383 128 H HN 0.150 nan 8.280 nan 0.000 0.508 129 E N 0.324 120.527 120.200 0.006 0.000 2.106 129 E HA -0.137 4.214 4.350 0.002 0.000 0.192 129 E C 2.184 178.812 176.600 0.047 0.000 0.984 129 E CA 0.895 57.289 56.400 -0.009 0.000 0.806 129 E CB -0.105 29.610 29.700 0.026 0.000 0.750 129 E HN 0.526 nan 8.360 nan 0.000 0.458 130 E N 1.346 121.616 120.200 0.117 0.000 2.031 130 E HA -0.150 4.201 4.350 0.002 0.000 0.193 130 E C 1.976 178.765 176.600 0.316 0.000 0.994 130 E CA 1.060 57.625 56.400 0.275 0.000 0.800 130 E CB -0.136 29.718 29.700 0.257 0.000 0.752 130 E HN 0.303 nan 8.360 nan 0.000 0.447 131 E N 0.113 120.414 120.200 0.169 0.000 2.085 131 E HA -0.232 4.119 4.350 0.002 0.000 0.194 131 E C 2.030 178.758 176.600 0.214 0.000 0.994 131 E CA 1.212 57.740 56.400 0.214 0.000 0.801 131 E CB -0.068 29.688 29.700 0.095 0.000 0.743 131 E HN 0.093 nan 8.360 nan 0.000 0.453 132 K N 0.710 121.125 120.400 0.025 0.000 2.032 132 K HA -0.210 4.111 4.320 0.002 0.000 0.209 132 K C 2.254 178.854 176.600 -0.001 0.000 1.048 132 K CA 1.053 57.318 56.287 -0.037 0.000 0.927 132 K CB -0.165 32.247 32.500 -0.147 0.000 0.712 132 K HN 0.023 nan 8.250 nan 0.000 0.441 133 L N 0.872 122.118 121.223 0.038 0.000 1.971 133 L HA -0.153 4.188 4.340 0.002 0.000 0.215 133 L C 1.989 178.789 176.870 -0.117 0.000 1.072 133 L CA 1.844 56.665 54.840 -0.032 0.000 0.758 133 L CB -0.842 41.227 42.059 0.017 0.000 0.889 133 L HN 0.194 nan 8.230 nan 0.000 0.433 134 F N -0.080 119.877 119.950 0.011 0.000 2.269 134 F HA -0.150 4.378 4.527 0.002 0.000 0.301 134 F C 2.533 178.224 175.800 -0.182 0.000 1.082 134 F CA 1.471 59.469 58.000 -0.003 0.000 1.360 134 F CB -0.469 38.630 39.000 0.165 0.000 1.041 134 F HN 0.142 nan 8.300 nan 0.000 0.512 135 K N 0.266 120.616 120.400 -0.083 0.000 2.062 135 K HA -0.163 4.158 4.320 0.002 0.000 0.205 135 K C 2.500 178.932 176.600 -0.280 0.000 1.051 135 K CA 1.416 57.473 56.287 -0.384 0.000 0.941 135 K CB -0.300 32.050 32.500 -0.250 0.000 0.719 135 K HN 0.289 nan 8.250 nan 0.000 0.440 136 S N 0.866 116.441 115.700 -0.208 0.000 2.383 136 S HA -0.154 4.317 4.470 0.002 0.000 0.229 136 S C 2.001 176.433 174.600 -0.280 0.000 1.030 136 S CA 1.140 59.212 58.200 -0.213 0.000 1.002 136 S CB -0.445 62.643 63.200 -0.187 0.000 0.829 136 S HN 0.329 nan 8.310 nan 0.000 0.467 137 I N 0.733 121.089 120.570 -0.357 0.000 2.252 137 I HA -0.075 4.097 4.170 0.002 0.000 0.245 137 I C 2.407 178.272 176.117 -0.421 0.000 1.102 137 I CA 1.289 62.291 61.300 -0.496 0.000 1.385 137 I CB -0.310 37.250 38.000 -0.733 0.000 1.064 137 I HN 0.299 nan 8.210 nan 0.000 0.414 138 I N 0.593 120.969 120.570 -0.325 0.000 2.394 138 I HA -0.283 3.889 4.170 0.002 0.000 0.251 138 I C 1.931 177.917 176.117 -0.218 0.000 1.136 138 I CA 1.207 62.357 61.300 -0.250 0.000 1.425 138 I CB -0.293 37.561 38.000 -0.244 0.000 1.079 138 I HN 0.224 nan 8.210 nan 0.000 0.425 139 D N 0.966 121.232 120.400 -0.224 0.000 2.077 139 D HA -0.158 4.483 4.640 0.002 0.000 0.196 139 D C 2.176 178.378 176.300 -0.162 0.000 0.986 139 D CA 1.250 55.145 54.000 -0.174 0.000 0.829 139 D CB -0.152 40.550 40.800 -0.163 0.000 0.983 139 D HN 0.199 nan 8.370 nan 0.000 0.453 140 K N 0.255 120.539 120.400 -0.193 0.000 2.074 140 K HA -0.123 4.199 4.320 0.002 0.000 0.209 140 K C 2.317 178.819 176.600 -0.163 0.000 1.048 140 K CA 0.709 56.890 56.287 -0.178 0.000 0.926 140 K CB -0.255 32.115 32.500 -0.217 0.000 0.713 140 K HN 0.130 nan 8.250 nan 0.000 0.444 141 L N 1.025 122.129 121.223 -0.199 0.000 2.046 141 L HA -0.228 4.113 4.340 0.002 0.000 0.208 141 L C 2.558 179.363 176.870 -0.107 0.000 1.077 141 L CA 1.541 56.281 54.840 -0.166 0.000 0.747 141 L CB -0.528 41.413 42.059 -0.198 0.000 0.896 141 L HN 0.277 nan 8.230 nan 0.000 0.432 142 S N -0.452 115.185 115.700 -0.105 0.000 2.383 142 S HA -0.167 4.305 4.470 0.002 0.000 0.227 142 S C 1.638 176.201 174.600 -0.062 0.000 1.026 142 S CA 0.868 59.024 58.200 -0.073 0.000 0.981 142 S CB -0.524 62.632 63.200 -0.074 0.000 0.818 142 S HN 0.252 nan 8.310 nan 0.000 0.472 143 L N 2.064 123.242 121.223 -0.075 0.000 1.972 143 L HA 0.356 4.698 4.340 0.002 0.000 0.209 143 L C 2.682 179.521 176.870 -0.052 0.000 1.125 143 L CA 1.722 56.524 54.840 -0.063 0.000 0.784 143 L CB -1.265 40.749 42.059 -0.074 0.000 0.902 143 L HN 0.223 nan 8.230 nan 0.000 0.444 144 A N -0.309 122.476 122.820 -0.058 0.000 1.978 144 A HA 0.021 4.343 4.320 0.002 0.000 0.220 144 A C 1.669 179.247 177.584 -0.011 0.000 1.170 144 A CA 1.412 53.427 52.037 -0.037 0.000 0.636 144 A CB -1.784 17.192 19.000 -0.041 0.000 0.810 144 A HN 0.625 nan 8.150 nan 0.000 0.448 145 G N -2.507 106.275 108.800 -0.029 0.000 2.467 145 G HA2 0.320 4.282 3.960 0.002 0.000 0.243 145 G HA3 0.320 4.282 3.960 0.002 0.000 0.243 145 G C 0.533 175.434 174.900 0.001 0.000 1.521 145 G CA 0.418 45.510 45.100 -0.014 0.000 1.055 145 G HN 0.226 nan 8.290 nan 0.000 0.553 146 K N -1.987 118.415 120.400 0.004 0.000 3.500 146 K HA -0.164 4.157 4.320 0.002 0.000 0.313 146 K C 0.150 176.767 176.600 0.030 0.000 1.338 146 K CA 1.233 57.527 56.287 0.013 0.000 0.963 146 K CB -2.253 30.248 32.500 0.002 0.000 1.267 146 K HN 1.664 nan 8.250 nan 0.000 0.448 147 S N -3.199 112.528 115.700 0.044 0.000 2.561 147 S HA 0.551 5.022 4.470 0.002 0.000 0.292 147 S C 1.023 175.673 174.600 0.083 0.000 1.107 147 S CA 0.033 58.268 58.200 0.058 0.000 0.969 147 S CB 1.323 64.551 63.200 0.047 0.000 1.150 147 S HN 0.512 nan 8.310 nan 0.000 0.451 148 G N 3.310 112.167 108.800 0.094 0.000 4.004 148 G HA2 -0.414 3.547 3.960 0.002 0.000 0.252 148 G HA3 -0.414 3.547 3.960 0.002 0.000 0.252 148 G C 0.923 175.906 174.900 0.139 0.000 0.862 148 G CA 1.980 47.150 45.100 0.117 0.000 0.721 148 G HN 0.995 nan 8.290 nan 0.000 1.453 149 E N -0.163 120.108 120.200 0.119 0.000 2.435 149 E HA -0.286 4.066 4.350 0.002 0.000 0.242 149 E C 2.521 179.305 176.600 0.306 0.000 1.125 149 E CA 2.274 58.774 56.400 0.167 0.000 1.067 149 E CB -1.182 28.614 29.700 0.160 0.000 0.903 149 E HN 0.572 nan 8.360 nan 0.000 0.466 150 G N -0.072 108.874 108.800 0.245 0.000 2.440 150 G HA2 -0.238 3.723 3.960 0.002 0.000 0.218 150 G HA3 -0.238 3.723 3.960 0.002 0.000 0.218 150 G C 1.518 176.543 174.900 0.209 0.000 1.154 150 G CA 0.995 46.240 45.100 0.242 0.000 0.767 150 G HN 0.216 nan 8.290 nan 0.000 0.552 151 L N -0.906 120.415 121.223 0.163 0.000 2.079 151 L HA -0.109 4.232 4.340 0.002 0.000 0.210 151 L C 2.551 179.524 176.870 0.172 0.000 1.081 151 L CA 1.304 56.223 54.840 0.131 0.000 0.752 151 L CB -0.496 41.675 42.059 0.186 0.000 0.896 151 L HN 0.328 nan 8.230 nan 0.000 0.433 152 Y N 0.043 120.372 120.300 0.048 0.000 2.128 152 Y HA -0.295 4.257 4.550 0.002 0.000 0.284 152 Y C 2.202 177.998 175.900 -0.173 0.000 1.154 152 Y CA 1.573 59.617 58.100 -0.094 0.000 1.149 152 Y CB -0.337 37.965 38.460 -0.264 0.000 0.976 152 Y HN -0.022 nan 8.280 nan 0.000 0.505 153 F N -0.509 119.452 119.950 0.018 0.000 2.206 153 F HA -0.106 4.422 4.527 0.002 0.000 0.298 153 F C 2.146 177.864 175.800 -0.137 0.000 1.090 153 F CA 1.298 59.239 58.000 -0.099 0.000 1.323 153 F CB -0.665 38.341 39.000 0.010 0.000 1.028 153 F HN 0.012 nan 8.300 nan 0.000 0.492 154 I N 0.116 120.723 120.570 0.062 0.000 2.202 154 I HA -0.290 3.882 4.170 0.002 0.000 0.242 154 I C 2.167 178.209 176.117 -0.125 0.000 1.091 154 I CA 1.781 63.039 61.300 -0.069 0.000 1.368 154 I CB -0.496 37.433 38.000 -0.119 0.000 1.058 154 I HN 0.040 nan 8.210 nan 0.000 0.410 155 D N 0.644 120.991 120.400 -0.090 0.000 2.123 155 D HA -0.269 4.372 4.640 0.002 0.000 0.196 155 D C 2.152 178.393 176.300 -0.097 0.000 0.992 155 D CA 1.450 55.420 54.000 -0.050 0.000 0.833 155 D CB 0.038 40.892 40.800 0.090 0.000 0.954 155 D HN 0.010 nan 8.370 nan 0.000 0.455 156 K N 0.370 120.655 120.400 -0.192 0.000 2.103 156 K HA -0.159 4.163 4.320 0.002 0.000 0.207 156 K C 2.069 178.603 176.600 -0.109 0.000 1.048 156 K CA 1.318 57.480 56.287 -0.209 0.000 0.930 156 K CB -0.074 32.226 32.500 -0.334 0.000 0.716 156 K HN 0.212 nan 8.250 nan 0.000 0.444 157 E N -0.058 120.082 120.200 -0.100 0.000 2.047 157 E HA -0.155 4.196 4.350 0.002 0.000 0.191 157 E C 1.919 178.444 176.600 -0.125 0.000 0.987 157 E CA 1.121 57.460 56.400 -0.101 0.000 0.799 157 E CB -0.033 29.592 29.700 -0.124 0.000 0.752 157 E HN 0.241 nan 8.360 nan 0.000 0.449 158 L N 1.018 122.136 121.223 -0.175 0.000 2.079 158 L HA -0.244 4.098 4.340 0.002 0.000 0.210 158 L C 2.734 179.603 176.870 -0.001 0.000 1.081 158 L CA 1.368 56.084 54.840 -0.207 0.000 0.752 158 L CB -0.675 41.237 42.059 -0.245 0.000 0.896 158 L HN 0.229 nan 8.230 nan 0.000 0.433 159 S N -0.675 115.035 115.700 0.016 0.000 2.389 159 S HA -0.269 4.202 4.470 0.002 0.000 0.231 159 S C 1.816 176.461 174.600 0.075 0.000 1.052 159 S CA 2.075 60.311 58.200 0.060 0.000 1.053 159 S CB -0.925 62.285 63.200 0.017 0.000 0.886 159 S HN 0.621 nan 8.310 nan 0.000 0.456 160 T N -1.859 112.720 114.554 0.042 0.000 3.001 160 T HA 0.400 4.752 4.350 0.002 0.000 0.251 160 T C 0.383 175.120 174.700 0.062 0.000 1.040 160 T CA -0.426 61.703 62.100 0.047 0.000 0.985 160 T CB -0.439 68.441 68.868 0.019 0.000 1.011 160 T HN 0.269 nan 8.240 nan 0.000 0.509 161 L N 3.503 124.758 121.223 0.052 0.000 2.660 161 L HA 0.235 4.576 4.340 0.002 0.000 0.272 161 L C -0.446 176.541 176.870 0.195 0.000 1.194 161 L CA 0.454 55.325 54.840 0.052 0.000 0.945 161 L CB -0.322 41.672 42.059 -0.108 0.000 1.212 161 L HN 0.129 nan 8.230 nan 0.000 0.490 162 D N 0.000 120.474 120.400 0.123 0.000 6.856 162 D HA 0.000 4.641 4.640 0.002 0.000 0.175 162 D CA 0.000 54.069 54.000 0.115 0.000 0.868 162 D CB 0.000 40.833 40.800 0.055 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683