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_F 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 0.000 176.850 176.870 -0.033 0.000 1.165 2 L CA 0.000 54.819 54.840 -0.036 0.000 0.813 2 L CB 0.000 42.032 42.059 -0.045 0.000 0.961 3 K N 2.056 122.441 120.400 -0.025 0.000 2.237 3 K HA 0.236 4.558 4.320 0.002 0.000 0.270 3 K C -1.754 174.830 176.600 -0.026 0.000 1.015 3 K CA -1.565 54.706 56.287 -0.027 0.000 0.949 3 K CB 1.002 33.484 32.500 -0.030 0.000 0.976 3 K HN 0.214 nan 8.250 nan 0.000 0.472 4 P HA -0.264 nan 4.420 nan 0.000 0.216 4 P C 1.186 178.472 177.300 -0.023 0.000 1.153 4 P CA 1.404 64.488 63.100 -0.026 0.000 0.858 4 P CB 0.185 31.870 31.700 -0.025 0.000 0.789 5 E N -0.857 119.329 120.200 -0.023 0.000 2.070 5 E HA -0.217 4.134 4.350 0.002 0.000 0.197 5 E C 1.756 178.347 176.600 -0.015 0.000 1.004 5 E CA 1.614 58.001 56.400 -0.022 0.000 0.805 5 E CB -0.342 29.340 29.700 -0.029 0.000 0.744 5 E HN -0.002 nan 8.360 nan 0.000 0.451 6 M N 0.303 119.896 119.600 -0.012 0.000 2.175 6 M HA -0.080 4.402 4.480 0.002 0.000 0.264 6 M C 2.374 178.682 176.300 0.012 0.000 1.063 6 M CA 1.055 56.358 55.300 0.006 0.000 1.119 6 M CB -0.737 31.873 32.600 0.017 0.000 1.377 6 M HN 0.243 nan 8.290 nan 0.000 0.415 7 I N -0.008 120.560 120.570 -0.004 0.000 2.179 7 I HA -0.267 3.905 4.170 0.002 0.000 0.242 7 I C 2.482 178.592 176.117 -0.011 0.000 1.088 7 I CA 1.131 62.423 61.300 -0.014 0.000 1.357 7 I CB -0.360 37.619 38.000 -0.035 0.000 1.051 7 I HN 0.227 nan 8.210 nan 0.000 0.409 8 E N 0.989 121.182 120.200 -0.012 0.000 2.106 8 E HA -0.174 4.178 4.350 0.002 0.000 0.192 8 E C 2.131 178.729 176.600 -0.003 0.000 0.984 8 E CA 1.103 57.497 56.400 -0.010 0.000 0.806 8 E CB -0.148 29.545 29.700 -0.013 0.000 0.750 8 E HN 0.428 nan 8.360 nan 0.000 0.458 9 K N 0.222 120.621 120.400 -0.001 0.000 2.097 9 K HA -0.035 4.286 4.320 0.002 0.000 0.205 9 K C 2.309 178.913 176.600 0.006 0.000 1.050 9 K CA 0.645 56.932 56.287 0.001 0.000 0.938 9 K CB -0.100 32.401 32.500 0.000 0.000 0.718 9 K HN 0.105 nan 8.250 nan 0.000 0.442 10 L N 0.638 121.872 121.223 0.018 0.000 2.093 10 L HA -0.172 4.169 4.340 0.002 0.000 0.208 10 L C 2.171 179.061 176.870 0.033 0.000 1.085 10 L CA 0.979 55.839 54.840 0.032 0.000 0.755 10 L CB -0.390 41.709 42.059 0.066 0.000 0.904 10 L HN 0.210 nan 8.230 nan 0.000 0.435 11 N N -0.115 118.596 118.700 0.019 0.000 2.142 11 N HA -0.235 4.506 4.740 0.002 0.000 0.186 11 N C 1.831 177.360 175.510 0.032 0.000 1.023 11 N CA 1.000 54.063 53.050 0.021 0.000 0.852 11 N CB 0.104 38.592 38.487 0.001 0.000 0.998 11 N HN 0.090 nan 8.380 nan 0.000 0.424 12 E N 0.391 120.602 120.200 0.019 0.000 2.106 12 E HA -0.174 4.178 4.350 0.002 0.000 0.192 12 E C 1.796 178.411 176.600 0.025 0.000 0.984 12 E CA 0.976 57.386 56.400 0.017 0.000 0.806 12 E CB -0.376 29.325 29.700 0.002 0.000 0.750 12 E HN 0.360 nan 8.360 nan 0.000 0.458 13 Q N -0.118 119.693 119.800 0.018 0.000 2.124 13 Q HA -0.080 4.262 4.340 0.002 0.000 0.202 13 Q C 2.222 178.257 176.000 0.059 0.000 0.977 13 Q CA 1.903 57.715 55.803 0.014 0.000 0.850 13 Q CB -0.375 28.343 28.738 -0.034 0.000 0.901 13 Q HN 0.441 nan 8.270 nan 0.000 0.429 14 M N -0.342 119.307 119.600 0.081 0.000 2.080 14 M HA -0.217 4.264 4.480 0.002 0.000 0.260 14 M C 1.370 177.753 176.300 0.137 0.000 1.068 14 M CA 1.812 57.194 55.300 0.136 0.000 1.109 14 M CB -0.215 32.479 32.600 0.156 0.000 1.342 14 M HN 0.266 nan 8.290 nan 0.000 0.405 15 N N 0.644 119.408 118.700 0.108 0.000 2.223 15 N HA -0.148 4.594 4.740 0.002 0.000 0.185 15 N C 1.721 177.306 175.510 0.126 0.000 1.016 15 N CA 1.286 54.400 53.050 0.107 0.000 0.863 15 N CB -0.321 38.211 38.487 0.074 0.000 0.983 15 N HN 0.329 nan 8.380 nan 0.000 0.429 16 L N 2.279 123.566 121.223 0.106 0.000 2.056 16 L HA -0.069 4.272 4.340 0.002 0.000 0.207 16 L C 2.015 178.997 176.870 0.187 0.000 1.078 16 L CA 1.698 56.617 54.840 0.132 0.000 0.749 16 L CB -0.509 41.591 42.059 0.068 0.000 0.901 16 L HN -0.002 nan 8.230 nan 0.000 0.433 17 E N -0.396 119.901 120.200 0.162 0.000 2.106 17 E HA -0.208 4.144 4.350 0.002 0.000 0.192 17 E C 2.156 178.833 176.600 0.128 0.000 0.984 17 E CA 1.360 57.865 56.400 0.176 0.000 0.806 17 E CB -0.470 29.372 29.700 0.238 0.000 0.750 17 E HN 0.454 nan 8.360 nan 0.000 0.458 18 L N 0.413 121.715 121.223 0.132 0.000 2.017 18 L HA -0.186 4.155 4.340 0.002 0.000 0.208 18 L C 2.381 179.290 176.870 0.066 0.000 1.073 18 L CA 1.693 56.588 54.840 0.093 0.000 0.745 18 L CB -0.980 41.143 42.059 0.107 0.000 0.894 18 L HN 0.086 nan 8.230 nan 0.000 0.432 19 Y N -0.041 120.263 120.300 0.007 0.000 2.181 19 Y HA -0.250 4.302 4.550 0.003 0.000 0.288 19 Y C 2.525 178.365 175.900 -0.101 0.000 1.146 19 Y CA 2.056 60.143 58.100 -0.022 0.000 1.164 19 Y CB -0.389 38.076 38.460 0.008 0.000 0.982 19 Y HN 0.286 nan 8.280 nan 0.000 0.515 20 S N -0.699 114.943 115.700 -0.097 0.000 2.382 20 S HA -0.245 4.227 4.470 0.002 0.000 0.228 20 S C 2.193 176.411 174.600 -0.637 0.000 1.027 20 S CA 1.272 59.240 58.200 -0.387 0.000 0.991 20 S CB -0.679 62.493 63.200 -0.047 0.000 0.823 20 S HN 0.602 nan 8.310 nan 0.000 0.469 21 S N 1.388 116.907 115.700 -0.303 0.000 2.368 21 S HA 0.007 4.478 4.470 0.002 0.000 0.225 21 S C 1.770 176.251 174.600 -0.198 0.000 1.030 21 S CA 0.904 58.989 58.200 -0.193 0.000 0.999 21 S CB -0.425 62.735 63.200 -0.067 0.000 0.844 21 S HN 0.470 nan 8.310 nan 0.000 0.459 22 L N 0.810 121.890 121.223 -0.240 0.000 2.141 22 L HA -0.012 4.330 4.340 0.002 0.000 0.209 22 L C 2.474 179.182 176.870 -0.270 0.000 1.094 22 L CA 0.690 55.407 54.840 -0.203 0.000 0.763 22 L CB -0.546 41.407 42.059 -0.177 0.000 0.908 22 L HN 0.352 nan 8.230 nan 0.000 0.437 23 L N -0.985 119.927 121.223 -0.520 0.000 2.046 23 L HA -0.226 4.115 4.340 0.002 0.000 0.208 23 L C 2.477 179.255 176.870 -0.154 0.000 1.077 23 L CA 1.898 56.451 54.840 -0.478 0.000 0.747 23 L CB -0.604 40.978 42.059 -0.795 0.000 0.896 23 L HN 0.093 nan 8.230 nan 0.000 0.432 24 Y N -0.442 119.757 120.300 -0.168 0.000 2.293 24 Y HA -0.163 4.388 4.550 0.002 0.000 0.291 24 Y C 2.775 178.652 175.900 -0.038 0.000 1.137 24 Y CA 1.221 59.268 58.100 -0.087 0.000 1.202 24 Y CB -1.088 37.355 38.460 -0.029 0.000 0.990 24 Y HN 0.399 nan 8.280 nan 0.000 0.537 25 Q N 0.533 120.398 119.800 0.108 0.000 2.046 25 Q HA -0.219 4.123 4.340 0.002 0.000 0.200 25 Q C 2.290 178.347 176.000 0.094 0.000 0.975 25 Q CA 1.906 57.759 55.803 0.084 0.000 0.836 25 Q CB -0.211 28.551 28.738 0.040 0.000 0.896 25 Q HN 0.345 nan 8.270 nan 0.000 0.428 26 Q N -0.299 119.544 119.800 0.072 0.000 2.084 26 Q HA -0.097 4.245 4.340 0.002 0.000 0.202 26 Q C 1.925 178.021 176.000 0.161 0.000 0.978 26 Q CA 2.016 57.890 55.803 0.118 0.000 0.844 26 Q CB -0.177 28.616 28.738 0.093 0.000 0.898 26 Q HN 0.525 nan 8.270 nan 0.000 0.426 27 M N -0.378 119.290 119.600 0.114 0.000 2.117 27 M HA -0.184 4.298 4.480 0.002 0.000 0.262 27 M C 2.223 178.614 176.300 0.151 0.000 1.065 27 M CA 1.764 57.106 55.300 0.071 0.000 1.114 27 M CB -0.319 32.221 32.600 -0.099 0.000 1.361 27 M HN 0.374 nan 8.290 nan 0.000 0.408 28 S N 0.562 116.350 115.700 0.147 0.000 2.383 28 S HA -0.139 4.332 4.470 0.002 0.000 0.229 28 S C 2.061 176.802 174.600 0.235 0.000 1.030 28 S CA 1.146 59.455 58.200 0.181 0.000 1.002 28 S CB -0.726 62.563 63.200 0.148 0.000 0.829 28 S HN 0.473 nan 8.310 nan 0.000 0.467 29 A N 0.917 123.876 122.820 0.230 0.000 1.908 29 A HA -0.072 4.250 4.320 0.002 0.000 0.218 29 A C 1.899 179.688 177.584 0.342 0.000 1.181 29 A CA 1.410 53.591 52.037 0.239 0.000 0.627 29 A CB -1.507 17.617 19.000 0.207 0.000 0.818 29 A HN 0.816 nan 8.150 nan 0.000 0.445 30 W N 0.115 121.547 121.300 0.220 0.000 2.358 30 W HA -0.252 4.409 4.660 0.002 0.000 0.303 30 W C 2.376 179.149 176.519 0.424 0.000 1.208 30 W CA 1.977 59.525 57.345 0.338 0.000 1.274 30 W CB -0.494 29.115 29.460 0.249 0.000 1.138 30 W HN 0.382 nan 8.180 nan 0.000 0.515 31 C N -0.202 119.499 119.300 0.668 0.000 2.413 31 C HA -0.219 4.243 4.460 0.002 0.000 0.277 31 C C 2.909 178.109 174.990 0.349 0.000 1.228 31 C CA 1.777 61.149 59.018 0.590 0.000 1.731 31 C CB -1.417 26.604 27.740 0.467 0.000 2.042 31 C HN 0.378 nan 8.230 nan 0.000 0.468 32 S N -0.471 115.384 115.700 0.260 0.000 2.359 32 S HA -0.235 4.236 4.470 0.002 0.000 0.224 32 S C 1.635 176.277 174.600 0.069 0.000 1.035 32 S CA 1.738 60.025 58.200 0.145 0.000 1.018 32 S CB -0.702 62.583 63.200 0.142 0.000 0.876 32 S HN 0.702 nan 8.310 nan 0.000 0.448 33 Y N 1.673 121.947 120.300 -0.044 0.000 2.384 33 Y HA -0.164 4.388 4.550 0.002 0.000 0.289 33 Y C 1.609 177.236 175.900 -0.455 0.000 1.152 33 Y CA 1.466 59.441 58.100 -0.208 0.000 1.258 33 Y CB -0.263 38.083 38.460 -0.190 0.000 0.979 33 Y HN 0.379 nan 8.280 nan 0.000 0.549 34 H N -1.234 117.634 119.070 -0.335 0.000 2.542 34 H HA 0.219 4.777 4.556 0.002 0.000 0.283 34 H C 0.636 175.572 175.328 -0.652 0.000 1.059 34 H CA 0.680 56.405 56.048 -0.538 0.000 1.162 34 H CB 0.298 29.637 29.762 -0.704 0.000 1.539 34 H HN 0.196 nan 8.280 nan 0.000 0.543 35 T N -0.974 113.342 114.554 -0.397 0.000 5.686 35 T HA -0.219 4.133 4.350 0.002 0.000 0.270 35 T C 0.025 174.478 174.700 -0.412 0.000 2.206 35 T CA 0.759 62.603 62.100 -0.426 0.000 3.748 35 T CB -2.167 66.406 68.868 -0.491 0.000 0.697 35 T HN 0.307 nan 8.240 nan 0.000 1.085 36 F N 1.837 121.836 119.950 0.081 0.000 2.573 36 F HA 0.492 5.020 4.527 0.002 0.000 0.349 36 F C 1.507 177.372 175.800 0.108 0.000 1.213 36 F CA -0.781 57.285 58.000 0.110 0.000 1.300 36 F CB 0.533 39.640 39.000 0.179 0.000 1.661 36 F HN -0.042 nan 8.300 nan 0.000 0.616 37 E N 1.604 121.903 120.200 0.166 0.000 2.204 37 E HA -0.080 4.272 4.350 0.002 0.000 0.194 37 E C 2.284 178.971 176.600 0.145 0.000 0.989 37 E CA 1.221 57.699 56.400 0.130 0.000 0.824 37 E CB -0.132 29.608 29.700 0.066 0.000 0.756 37 E HN 0.595 nan 8.360 nan 0.000 0.477 38 G N 0.147 109.034 108.800 0.146 0.000 2.394 38 G HA2 -0.162 3.800 3.960 0.002 0.000 0.214 38 G HA3 -0.162 3.800 3.960 0.002 0.000 0.214 38 G C 1.689 176.699 174.900 0.182 0.000 1.176 38 G CA 0.854 46.023 45.100 0.115 0.000 0.786 38 G HN 0.405 nan 8.290 nan 0.000 0.533 39 A N 1.128 124.092 122.820 0.241 0.000 1.930 39 A HA 0.315 4.636 4.320 0.002 0.000 0.217 39 A C 2.776 180.573 177.584 0.355 0.000 1.175 39 A CA 2.090 54.331 52.037 0.340 0.000 0.627 39 A CB -0.689 18.555 19.000 0.408 0.000 0.815 39 A HN 0.726 nan 8.150 nan 0.000 0.443 40 A N 0.012 123.005 122.820 0.289 0.000 1.902 40 A HA 0.132 4.454 4.320 0.002 0.000 0.217 40 A C 2.503 180.207 177.584 0.200 0.000 1.181 40 A CA 2.124 54.302 52.037 0.235 0.000 0.623 40 A CB -1.013 18.111 19.000 0.208 0.000 0.818 40 A HN 1.050 nan 8.150 nan 0.000 0.443 41 A N -1.304 121.631 122.820 0.191 0.000 1.933 41 A HA -0.027 4.295 4.320 0.002 0.000 0.218 41 A C 2.053 179.747 177.584 0.183 0.000 1.175 41 A CA 1.576 53.707 52.037 0.156 0.000 0.628 41 A CB -0.692 18.387 19.000 0.131 0.000 0.814 41 A HN 0.731 nan 8.150 nan 0.000 0.444 42 F N 0.466 120.476 119.950 0.099 0.000 2.146 42 F HA -0.093 4.435 4.527 0.002 0.000 0.298 42 F C 1.826 177.715 175.800 0.148 0.000 1.096 42 F CA 1.628 59.691 58.000 0.105 0.000 1.275 42 F CB -0.211 38.830 39.000 0.068 0.000 1.008 42 F HN 0.131 nan 8.300 nan 0.000 0.480 43 L N -0.208 121.111 121.223 0.160 0.000 2.093 43 L HA -0.149 4.192 4.340 0.002 0.000 0.208 43 L C 2.669 179.567 176.870 0.047 0.000 1.085 43 L CA 1.258 56.123 54.840 0.042 0.000 0.755 43 L CB -0.608 41.509 42.059 0.097 0.000 0.904 43 L HN 0.050 nan 8.230 nan 0.000 0.435 44 R N 0.098 120.640 120.500 0.071 0.000 2.083 44 R HA -0.188 4.153 4.340 0.002 0.000 0.237 44 R C 2.449 178.756 176.300 0.012 0.000 1.137 44 R CA 1.587 57.723 56.100 0.058 0.000 0.951 44 R CB -0.121 30.217 30.300 0.063 0.000 0.851 44 R HN 0.132 nan 8.270 nan 0.000 0.434 45 R N -1.126 119.355 120.500 -0.032 0.000 2.127 45 R HA -0.125 4.217 4.340 0.002 0.000 0.238 45 R C 2.086 178.271 176.300 -0.192 0.000 1.134 45 R CA 1.506 57.544 56.100 -0.102 0.000 0.975 45 R CB -0.172 30.058 30.300 -0.116 0.000 0.865 45 R HN 0.416 nan 8.270 nan 0.000 0.447 46 H N -1.221 117.714 119.070 -0.224 0.000 2.502 46 H HA 0.088 4.646 4.556 0.003 0.000 0.283 46 H C 1.745 177.116 175.328 0.073 0.000 1.015 46 H CA 1.037 56.997 56.048 -0.148 0.000 1.298 46 H CB 0.367 29.951 29.762 -0.297 0.000 1.411 46 H HN 0.297 nan 8.280 nan 0.000 0.556 47 A N 0.678 123.595 122.820 0.163 0.000 1.897 47 A HA -0.170 4.152 4.320 0.002 0.000 0.215 47 A C 2.321 179.927 177.584 0.036 0.000 1.181 47 A CA 1.343 53.471 52.037 0.152 0.000 0.620 47 A CB -0.429 18.638 19.000 0.111 0.000 0.821 47 A HN 0.388 nan 8.150 nan 0.000 0.443 48 Q N -0.509 119.286 119.800 -0.008 0.000 2.124 48 Q HA -0.221 4.120 4.340 0.002 0.000 0.202 48 Q C 2.040 178.003 176.000 -0.062 0.000 0.977 48 Q CA 1.745 57.529 55.803 -0.032 0.000 0.850 48 Q CB -0.135 28.581 28.738 -0.037 0.000 0.901 48 Q HN 0.799 nan 8.270 nan 0.000 0.429 49 E N -0.085 120.038 120.200 -0.129 0.000 2.077 49 E HA -0.240 4.111 4.350 0.002 0.000 0.193 49 E C 1.710 178.141 176.600 -0.281 0.000 0.989 49 E CA 1.224 57.507 56.400 -0.196 0.000 0.800 49 E CB 0.096 29.579 29.700 -0.361 0.000 0.746 49 E HN 0.226 nan 8.360 nan 0.000 0.452 50 E N 0.069 120.141 120.200 -0.212 0.000 2.150 50 E HA -0.168 4.184 4.350 0.002 0.000 0.193 50 E C 1.716 178.297 176.600 -0.032 0.000 0.985 50 E CA 0.803 57.079 56.400 -0.207 0.000 0.814 50 E CB -0.102 29.587 29.700 -0.018 0.000 0.752 50 E HN 0.192 nan 8.360 nan 0.000 0.466 51 M N -0.412 119.182 119.600 -0.010 0.000 2.159 51 M HA -0.107 4.374 4.480 0.002 0.000 0.263 51 M C 1.923 178.271 176.300 0.079 0.000 1.063 51 M CA 1.579 56.898 55.300 0.032 0.000 1.110 51 M CB -0.616 31.987 32.600 0.005 0.000 1.374 51 M HN 0.012 nan 8.290 nan 0.000 0.411 52 T N -0.616 113.984 114.554 0.078 0.000 2.746 52 T HA -0.179 4.172 4.350 0.002 0.000 0.267 52 T C 1.613 176.482 174.700 0.280 0.000 1.039 52 T CA 1.818 64.002 62.100 0.140 0.000 1.142 52 T CB -0.608 68.353 68.868 0.156 0.000 0.866 52 T HN 0.579 nan 8.240 nan 0.000 0.444 53 H N 0.073 119.275 119.070 0.221 0.000 2.353 53 H HA -0.013 4.545 4.556 0.002 0.000 0.300 53 H C 2.499 178.038 175.328 0.353 0.000 1.090 53 H CA 1.091 57.361 56.048 0.370 0.000 1.327 53 H CB -0.106 29.920 29.762 0.441 0.000 1.383 53 H HN 0.173 nan 8.280 nan 0.000 0.508 54 M N 0.994 120.816 119.600 0.369 0.000 2.067 54 M HA -0.205 4.277 4.480 0.002 0.000 0.260 54 M C 1.908 178.368 176.300 0.268 0.000 1.069 54 M CA 1.648 57.114 55.300 0.275 0.000 1.117 54 M CB -0.238 32.467 32.600 0.176 0.000 1.334 54 M HN 0.313 nan 8.290 nan 0.000 0.407 55 Q N -0.348 119.565 119.800 0.189 0.000 2.135 55 Q HA -0.214 4.127 4.340 0.002 0.000 0.204 55 Q C 2.141 178.280 176.000 0.232 0.000 0.981 55 Q CA 1.526 57.419 55.803 0.149 0.000 0.856 55 Q CB -0.599 28.168 28.738 0.049 0.000 0.902 55 Q HN 0.592 nan 8.270 nan 0.000 0.425 56 R N 0.390 121.019 120.500 0.215 0.000 2.096 56 R HA -0.067 4.275 4.340 0.002 0.000 0.235 56 R C 2.351 178.903 176.300 0.421 0.000 1.127 56 R CA 0.712 56.943 56.100 0.217 0.000 0.968 56 R CB -0.079 30.216 30.300 -0.008 0.000 0.861 56 R HN 0.196 nan 8.270 nan 0.000 0.440 57 L N -0.644 120.855 121.223 0.460 0.000 2.072 57 L HA -0.130 4.212 4.340 0.002 0.000 0.205 57 L C 2.135 179.177 176.870 0.287 0.000 1.079 57 L CA 0.886 55.973 54.840 0.412 0.000 0.752 57 L CB -0.376 41.867 42.059 0.306 0.000 0.906 57 L HN 0.175 nan 8.230 nan 0.000 0.436 58 F N 1.248 121.283 119.950 0.141 0.000 2.095 58 F HA -0.304 4.224 4.527 0.002 0.000 0.298 58 F C 2.188 178.020 175.800 0.054 0.000 1.104 58 F CA 1.942 59.991 58.000 0.081 0.000 1.232 58 F CB -0.146 38.897 39.000 0.072 0.000 0.987 58 F HN 0.146 nan 8.300 nan 0.000 0.475 59 D N -1.040 119.554 120.400 0.323 0.000 2.144 59 D HA -0.229 4.412 4.640 0.002 0.000 0.199 59 D C 1.965 178.284 176.300 0.032 0.000 0.984 59 D CA 1.389 55.495 54.000 0.177 0.000 0.834 59 D CB -0.796 40.112 40.800 0.180 0.000 0.955 59 D HN 0.424 nan 8.370 nan 0.000 0.465 60 Y N 1.302 121.530 120.300 -0.120 0.000 2.224 60 Y HA -0.129 4.422 4.550 0.002 0.000 0.289 60 Y C 2.143 177.873 175.900 -0.284 0.000 1.146 60 Y CA 1.178 59.071 58.100 -0.345 0.000 1.182 60 Y CB -0.323 37.605 38.460 -0.887 0.000 0.983 60 Y HN -0.085 nan 8.280 nan 0.000 0.524 61 L N -0.606 120.491 121.223 -0.210 0.000 2.056 61 L HA -0.212 4.129 4.340 0.002 0.000 0.207 61 L C 2.613 179.300 176.870 -0.304 0.000 1.078 61 L CA 1.923 56.599 54.840 -0.273 0.000 0.749 61 L CB -0.988 40.945 42.059 -0.211 0.000 0.901 61 L HN 0.368 nan 8.230 nan 0.000 0.433 62 T N -4.248 110.135 114.554 -0.285 0.000 2.812 62 T HA -0.154 4.198 4.350 0.002 0.000 0.264 62 T C 1.501 176.085 174.700 -0.192 0.000 1.042 62 T CA 1.158 63.122 62.100 -0.227 0.000 1.140 62 T CB -0.376 68.386 68.868 -0.177 0.000 0.870 62 T HN 0.146 nan 8.240 nan 0.000 0.445 63 D N 2.293 122.568 120.400 -0.209 0.000 2.149 63 D HA -0.078 4.564 4.640 0.002 0.000 0.198 63 D C 2.268 178.419 176.300 -0.248 0.000 0.990 63 D CA 1.968 55.848 54.000 -0.200 0.000 0.839 63 D CB -0.653 40.020 40.800 -0.211 0.000 0.948 63 D HN 0.722 nan 8.370 nan 0.000 0.460 64 T N -3.149 111.186 114.554 -0.364 0.000 3.219 64 T HA 0.351 4.703 4.350 0.002 0.000 0.249 64 T C 1.408 175.979 174.700 -0.217 0.000 1.099 64 T CA 0.390 62.291 62.100 -0.331 0.000 0.988 64 T CB 0.040 68.618 68.868 -0.482 0.000 0.999 64 T HN 0.214 nan 8.240 nan 0.000 0.550 65 G N 1.381 110.071 108.800 -0.183 0.000 2.160 65 G HA2 -0.220 3.741 3.960 0.002 0.000 0.244 65 G HA3 -0.220 3.741 3.960 0.002 0.000 0.244 65 G C -0.207 174.614 174.900 -0.132 0.000 1.022 65 G CA -0.245 44.775 45.100 -0.133 0.000 0.741 65 G HN 0.617 nan 8.290 nan 0.000 0.508 66 N N -0.931 117.671 118.700 -0.164 0.000 2.471 66 N HA 0.659 5.400 4.740 0.002 0.000 0.288 66 N C -0.793 174.618 175.510 -0.165 0.000 1.220 66 N CA -0.716 52.245 53.050 -0.150 0.000 0.893 66 N CB 1.745 40.139 38.487 -0.155 0.000 1.256 66 N HN 0.194 nan 8.380 nan 0.000 0.534 67 L N 2.793 123.931 121.223 -0.142 0.000 2.301 67 L HA 0.452 4.794 4.340 0.002 0.000 0.278 67 L C -2.344 174.426 176.870 -0.166 0.000 1.022 67 L CA -1.728 53.023 54.840 -0.148 0.000 0.854 67 L CB 0.556 42.561 42.059 -0.090 0.000 1.226 67 L HN 0.337 nan 8.230 nan 0.000 0.429 68 P HA 0.193 nan 4.420 nan 0.000 0.271 68 P C -1.102 176.139 177.300 -0.099 0.000 1.216 68 P CA -0.204 62.748 63.100 -0.248 0.000 0.776 68 P CB 0.659 32.009 31.700 -0.583 0.000 0.881 69 R N 3.057 123.544 120.500 -0.021 0.000 2.439 69 R HA 0.459 4.800 4.340 0.002 0.000 0.310 69 R C -0.530 175.809 176.300 0.064 0.000 0.955 69 R CA -0.749 55.366 56.100 0.025 0.000 0.853 69 R CB 0.702 31.006 30.300 0.006 0.000 1.171 69 R HN 0.443 nan 8.270 nan 0.000 0.449 70 I N 4.844 125.471 120.570 0.094 0.000 2.337 70 I HA 0.108 4.280 4.170 0.002 0.000 0.291 70 I C 0.204 176.360 176.117 0.065 0.000 1.046 70 I CA -0.409 60.950 61.300 0.097 0.000 1.324 70 I CB 0.788 38.855 38.000 0.112 0.000 1.409 70 I HN 0.547 nan 8.210 nan 0.000 0.494 71 N N 3.969 122.703 118.700 0.057 0.000 2.405 71 N HA 0.260 5.001 4.740 0.002 0.000 0.269 71 N C -0.072 175.464 175.510 0.042 0.000 1.249 71 N CA -0.390 52.684 53.050 0.040 0.000 0.974 71 N CB 0.515 39.019 38.487 0.029 0.000 1.204 71 N HN 0.409 nan 8.380 nan 0.000 0.565 72 T N 0.516 115.088 114.554 0.031 0.000 2.946 72 T HA 0.143 4.494 4.350 0.002 0.000 0.311 72 T C 0.106 174.833 174.700 0.045 0.000 1.063 72 T CA -0.030 62.090 62.100 0.033 0.000 1.139 72 T CB 0.196 69.077 68.868 0.021 0.000 0.994 72 T HN 0.072 nan 8.240 nan 0.000 0.547 73 V N 4.229 124.181 119.914 0.064 0.000 2.417 73 V HA 0.276 4.397 4.120 0.002 0.000 0.291 73 V C 0.369 176.530 176.094 0.112 0.000 1.024 73 V CA -0.954 61.409 62.300 0.106 0.000 0.861 73 V CB 1.681 33.581 31.823 0.129 0.000 0.985 73 V HN 0.777 nan 8.190 nan 0.000 0.436 74 E N 1.810 122.085 120.200 0.124 0.000 2.366 74 E HA 0.165 4.517 4.350 0.002 0.000 0.266 74 E C 0.308 177.041 176.600 0.222 0.000 1.051 74 E CA -0.011 56.463 56.400 0.122 0.000 0.884 74 E CB 1.398 31.124 29.700 0.043 0.000 1.006 74 E HN 0.644 nan 8.360 nan 0.000 0.417 75 S N 2.749 118.546 115.700 0.161 0.000 2.537 75 S HA 0.069 4.541 4.470 0.002 0.000 0.286 75 S C -1.464 173.268 174.600 0.220 0.000 1.299 75 S CA -1.063 57.236 58.200 0.164 0.000 1.067 75 S CB 0.396 63.676 63.200 0.134 0.000 0.864 75 S HN 0.279 nan 8.310 nan 0.000 0.494 76 P HA 0.129 nan 4.420 nan 0.000 0.255 76 P C 0.113 177.467 177.300 0.091 0.000 1.248 76 P CA -0.262 62.874 63.100 0.060 0.000 0.807 76 P CB -0.130 31.452 31.700 -0.197 0.000 1.150 77 F N 2.308 122.268 119.950 0.017 0.000 2.578 77 F HA 0.320 4.848 4.527 0.002 0.000 0.376 77 F C 0.228 176.006 175.800 -0.036 0.000 1.085 77 F CA 0.189 58.194 58.000 0.007 0.000 1.260 77 F CB 0.346 39.351 39.000 0.009 0.000 1.095 77 F HN 0.084 nan 8.300 nan 0.000 0.573 78 A N 5.028 127.302 122.820 -0.911 0.000 2.612 78 A HA 0.572 4.894 4.320 0.002 0.000 0.293 78 A C -1.436 175.475 177.584 -1.122 0.000 1.075 78 A CA -0.994 50.544 52.037 -0.833 0.000 0.680 78 A CB 1.203 19.809 19.000 -0.657 0.000 1.279 78 A HN 0.719 nan 8.150 nan 0.000 0.411 79 E N 0.344 120.058 120.200 -0.811 0.000 2.204 79 E HA 0.679 5.031 4.350 0.002 0.000 0.276 79 E C -1.695 174.462 176.600 -0.737 0.000 0.974 79 E CA -0.488 55.597 56.400 -0.525 0.000 0.815 79 E CB 1.408 31.032 29.700 -0.127 0.000 1.119 79 E HN 0.528 nan 8.360 nan 0.000 0.393 80 Y N 0.330 120.500 120.300 -0.217 0.000 2.485 80 Y HA 0.165 4.716 4.550 0.003 0.000 0.345 80 Y C 1.362 177.222 175.900 -0.068 0.000 0.998 80 Y CA -0.731 57.124 58.100 -0.408 0.000 1.059 80 Y CB 2.360 40.145 38.460 -1.125 0.000 1.234 80 Y HN 0.747 nan 8.280 nan 0.000 0.461 81 S N -0.113 115.645 115.700 0.097 0.000 2.414 81 S HA 0.102 4.574 4.470 0.002 0.000 0.227 81 S C 0.400 175.136 174.600 0.227 0.000 1.022 81 S CA 0.773 59.072 58.200 0.166 0.000 0.958 81 S CB -0.204 63.054 63.200 0.096 0.000 0.797 81 S HN 0.658 nan 8.310 nan 0.000 0.493 82 S N -0.581 115.188 115.700 0.116 0.000 2.643 82 S HA 0.554 5.025 4.470 0.002 0.000 0.270 82 S C 0.011 174.582 174.600 -0.048 0.000 1.166 82 S CA -0.522 57.787 58.200 0.181 0.000 0.815 82 S CB 0.854 64.121 63.200 0.113 0.000 1.139 82 S HN 0.147 nan 8.310 nan 0.000 0.472 83 L N 1.127 122.374 121.223 0.040 0.000 2.141 83 L HA 0.124 4.466 4.340 0.002 0.000 0.209 83 L C 1.500 178.327 176.870 -0.070 0.000 1.094 83 L CA 2.103 56.873 54.840 -0.117 0.000 0.763 83 L CB -1.076 40.773 42.059 -0.350 0.000 0.908 83 L HN 0.834 nan 8.230 nan 0.000 0.437 84 D N -0.795 119.577 120.400 -0.046 0.000 2.117 84 D HA -0.210 4.431 4.640 0.002 0.000 0.198 84 D C 2.060 178.340 176.300 -0.034 0.000 0.982 84 D CA 1.372 55.363 54.000 -0.016 0.000 0.828 84 D CB -0.001 40.787 40.800 -0.020 0.000 0.967 84 D HN 0.438 nan 8.370 nan 0.000 0.464 85 E N 0.227 120.380 120.200 -0.079 0.000 2.077 85 E HA -0.162 4.189 4.350 0.002 0.000 0.193 85 E C 2.119 178.594 176.600 -0.209 0.000 0.989 85 E CA 0.383 56.731 56.400 -0.086 0.000 0.800 85 E CB -0.076 29.595 29.700 -0.049 0.000 0.746 85 E HN 0.263 nan 8.360 nan 0.000 0.452 86 L N -0.054 120.885 121.223 -0.474 0.000 2.012 86 L HA -0.201 4.141 4.340 0.002 0.000 0.210 86 L C 2.229 178.750 176.870 -0.581 0.000 1.073 86 L CA 1.462 55.763 54.840 -0.899 0.000 0.748 86 L CB -0.258 41.068 42.059 -1.222 0.000 0.891 86 L HN 0.120 nan 8.230 nan 0.000 0.431 87 F N -0.120 119.673 119.950 -0.261 0.000 2.325 87 F HA -0.155 4.374 4.527 0.002 0.000 0.299 87 F C 2.626 178.414 175.800 -0.020 0.000 1.090 87 F CA 1.130 59.062 58.000 -0.113 0.000 1.392 87 F CB -0.362 38.561 39.000 -0.129 0.000 1.053 87 F HN 0.181 nan 8.300 nan 0.000 0.521 88 Q N -0.190 119.672 119.800 0.104 0.000 2.119 88 Q HA -0.161 4.181 4.340 0.002 0.000 0.201 88 Q C 2.120 178.203 176.000 0.138 0.000 0.972 88 Q CA 1.169 57.047 55.803 0.124 0.000 0.847 88 Q CB -0.060 28.718 28.738 0.066 0.000 0.903 88 Q HN 0.350 nan 8.270 nan 0.000 0.433 89 E N -0.252 119.973 120.200 0.041 0.000 2.106 89 E HA -0.143 4.209 4.350 0.002 0.000 0.192 89 E C 2.188 178.837 176.600 0.081 0.000 0.984 89 E CA 1.698 58.129 56.400 0.053 0.000 0.806 89 E CB -0.182 29.535 29.700 0.027 0.000 0.750 89 E HN 0.491 nan 8.360 nan 0.000 0.458 90 T N -1.040 113.539 114.554 0.042 0.000 2.788 90 T HA -0.217 4.134 4.350 0.002 0.000 0.268 90 T C 2.018 176.744 174.700 0.044 0.000 1.044 90 T CA 1.090 63.220 62.100 0.049 0.000 1.139 90 T CB -0.540 68.325 68.868 -0.005 0.000 0.867 90 T HN 0.127 nan 8.240 nan 0.000 0.454 91 Y N 2.041 122.362 120.300 0.034 0.000 2.200 91 Y HA 0.113 4.664 4.550 0.002 0.000 0.290 91 Y C 2.357 178.264 175.900 0.012 0.000 1.137 91 Y CA 1.388 59.505 58.100 0.028 0.000 1.163 91 Y CB -0.350 38.168 38.460 0.097 0.000 0.988 91 Y HN 0.070 nan 8.280 nan 0.000 0.518 92 K N -0.844 119.568 120.400 0.020 0.000 2.097 92 K HA -0.175 4.146 4.320 0.002 0.000 0.206 92 K C 2.061 178.629 176.600 -0.052 0.000 1.049 92 K CA 1.760 58.014 56.287 -0.055 0.000 0.933 92 K CB -0.607 31.920 32.500 0.046 0.000 0.717 92 K HN 0.498 nan 8.250 nan 0.000 0.442 93 H N 0.551 119.586 119.070 -0.058 0.000 2.357 93 H HA 0.014 4.572 4.556 0.002 0.000 0.301 93 H C 1.524 176.810 175.328 -0.070 0.000 1.082 93 H CA 1.544 57.576 56.048 -0.027 0.000 1.342 93 H CB 0.287 30.079 29.762 0.049 0.000 1.389 93 H HN 0.114 nan 8.280 nan 0.000 0.511 94 E N 0.489 120.622 120.200 -0.112 0.000 2.160 94 E HA -0.188 4.164 4.350 0.002 0.000 0.195 94 E C 2.136 178.606 176.600 -0.217 0.000 0.991 94 E CA 1.032 57.319 56.400 -0.189 0.000 0.810 94 E CB -0.075 29.442 29.700 -0.306 0.000 0.742 94 E HN 0.699 nan 8.360 nan 0.000 0.466 95 Q N 0.176 119.806 119.800 -0.283 0.000 2.123 95 Q HA -0.032 4.309 4.340 0.002 0.000 0.199 95 Q C 2.370 178.260 176.000 -0.182 0.000 0.966 95 Q CA 0.514 56.164 55.803 -0.255 0.000 0.845 95 Q CB -0.032 28.514 28.738 -0.321 0.000 0.907 95 Q HN 0.257 nan 8.270 nan 0.000 0.439 96 L N 0.711 121.812 121.223 -0.203 0.000 2.046 96 L HA -0.190 4.151 4.340 0.002 0.000 0.208 96 L C 2.102 178.866 176.870 -0.176 0.000 1.077 96 L CA 1.271 56.002 54.840 -0.182 0.000 0.747 96 L CB -0.212 41.714 42.059 -0.221 0.000 0.896 96 L HN 0.295 nan 8.230 nan 0.000 0.432 97 I N -0.214 120.222 120.570 -0.224 0.000 2.163 97 I HA -0.328 3.843 4.170 0.002 0.000 0.243 97 I C 2.425 178.499 176.117 -0.071 0.000 1.085 97 I CA 1.830 63.049 61.300 -0.135 0.000 1.347 97 I CB -0.564 37.381 38.000 -0.092 0.000 1.044 97 I HN 0.287 nan 8.210 nan 0.000 0.408 98 T N -0.078 114.430 114.554 -0.076 0.000 2.720 98 T HA -0.280 4.072 4.350 0.002 0.000 0.268 98 T C 1.857 176.531 174.700 -0.044 0.000 1.037 98 T CA 1.515 63.587 62.100 -0.048 0.000 1.144 98 T CB -0.278 68.557 68.868 -0.055 0.000 0.864 98 T HN 0.433 nan 8.240 nan 0.000 0.444 99 Q N 0.425 120.190 119.800 -0.059 0.000 2.084 99 Q HA -0.167 4.174 4.340 0.002 0.000 0.202 99 Q C 2.070 178.051 176.000 -0.031 0.000 0.978 99 Q CA 1.133 56.910 55.803 -0.043 0.000 0.844 99 Q CB 0.025 28.732 28.738 -0.052 0.000 0.898 99 Q HN 0.209 nan 8.270 nan 0.000 0.426 100 K N 0.638 121.012 120.400 -0.043 0.000 2.097 100 K HA -0.096 4.226 4.320 0.002 0.000 0.206 100 K C 2.083 178.666 176.600 -0.029 0.000 1.049 100 K CA 0.735 57.002 56.287 -0.035 0.000 0.933 100 K CB -0.309 32.163 32.500 -0.048 0.000 0.717 100 K HN 0.322 nan 8.250 nan 0.000 0.442 101 I N 1.858 122.406 120.570 -0.037 0.000 2.252 101 I HA -0.239 3.933 4.170 0.002 0.000 0.245 101 I C 1.630 177.743 176.117 -0.008 0.000 1.102 101 I CA 1.113 62.387 61.300 -0.043 0.000 1.385 101 I CB -0.966 37.012 38.000 -0.037 0.000 1.064 101 I HN 0.162 nan 8.210 nan 0.000 0.414 102 N N 1.093 119.797 118.700 0.006 0.000 2.188 102 N HA -0.167 4.575 4.740 0.002 0.000 0.184 102 N C 1.710 177.267 175.510 0.078 0.000 1.018 102 N CA 1.101 54.173 53.050 0.036 0.000 0.858 102 N CB -0.195 38.301 38.487 0.015 0.000 0.989 102 N HN 0.480 nan 8.380 nan 0.000 0.426 103 E N 0.541 120.777 120.200 0.060 0.000 2.150 103 E HA -0.082 4.269 4.350 0.002 0.000 0.193 103 E C 1.990 178.648 176.600 0.096 0.000 0.985 103 E CA 0.352 56.810 56.400 0.097 0.000 0.814 103 E CB -0.060 29.673 29.700 0.055 0.000 0.752 103 E HN 0.295 nan 8.360 nan 0.000 0.466 104 L N 0.599 121.854 121.223 0.054 0.000 2.056 104 L HA -0.155 4.186 4.340 0.002 0.000 0.207 104 L C 2.505 179.429 176.870 0.090 0.000 1.078 104 L CA 0.996 55.861 54.840 0.042 0.000 0.749 104 L CB -0.266 41.789 42.059 -0.005 0.000 0.901 104 L HN 0.126 nan 8.230 nan 0.000 0.433 105 A N -1.089 121.805 122.820 0.124 0.000 1.933 105 A HA -0.309 4.013 4.320 0.002 0.000 0.218 105 A C 2.073 179.844 177.584 0.312 0.000 1.175 105 A CA 1.866 54.053 52.037 0.250 0.000 0.628 105 A CB -0.791 18.343 19.000 0.223 0.000 0.814 105 A HN 0.556 nan 8.150 nan 0.000 0.444 106 H N 0.246 119.384 119.070 0.113 0.000 2.353 106 H HA 0.063 4.620 4.556 0.002 0.000 0.300 106 H C 2.159 177.505 175.328 0.030 0.000 1.090 106 H CA 1.681 57.767 56.048 0.063 0.000 1.327 106 H CB -0.409 29.375 29.762 0.037 0.000 1.383 106 H HN 0.363 nan 8.280 nan 0.000 0.508 107 A N 0.778 123.574 122.820 -0.039 0.000 1.898 107 A HA -0.010 4.312 4.320 0.002 0.000 0.216 107 A C 2.666 180.202 177.584 -0.080 0.000 1.181 107 A CA 1.740 53.703 52.037 -0.122 0.000 0.620 107 A CB -1.275 17.693 19.000 -0.054 0.000 0.819 107 A HN 0.584 nan 8.150 nan 0.000 0.442 108 A N -1.138 121.687 122.820 0.009 0.000 1.908 108 A HA -0.148 4.174 4.320 0.002 0.000 0.218 108 A C 2.167 179.690 177.584 -0.101 0.000 1.181 108 A CA 2.263 54.308 52.037 0.013 0.000 0.627 108 A CB -0.474 18.624 19.000 0.163 0.000 0.818 108 A HN 0.473 nan 8.150 nan 0.000 0.445 109 M N -0.324 119.225 119.600 -0.086 0.000 2.132 109 M HA -0.079 4.402 4.480 0.002 0.000 0.263 109 M C 2.084 178.267 176.300 -0.195 0.000 1.065 109 M CA 2.226 57.402 55.300 -0.207 0.000 1.122 109 M CB -0.751 31.760 32.600 -0.149 0.000 1.365 109 M HN 0.400 nan 8.290 nan 0.000 0.411 110 T N 0.336 114.782 114.554 -0.179 0.000 2.867 110 T HA -0.060 4.291 4.350 0.002 0.000 0.268 110 T C 1.438 176.047 174.700 -0.152 0.000 1.057 110 T CA 1.271 63.267 62.100 -0.174 0.000 1.136 110 T CB -0.342 68.375 68.868 -0.251 0.000 0.874 110 T HN 0.367 nan 8.240 nan 0.000 0.466 111 N N 1.083 119.686 118.700 -0.163 0.000 2.383 111 N HA 0.055 4.796 4.740 0.002 0.000 0.192 111 N C 0.153 175.546 175.510 -0.194 0.000 1.141 111 N CA 0.118 53.084 53.050 -0.141 0.000 0.851 111 N CB 0.076 38.498 38.487 -0.108 0.000 0.976 111 N HN 0.486 nan 8.380 nan 0.000 0.465 112 Q N 0.232 119.844 119.800 -0.313 0.000 2.461 112 Q HA -0.191 4.151 4.340 0.002 0.000 0.273 112 Q C -0.854 174.747 176.000 -0.665 0.000 1.163 112 Q CA 0.537 55.995 55.803 -0.575 0.000 0.929 112 Q CB -1.189 27.419 28.738 -0.217 0.000 1.334 112 Q HN 0.227 nan 8.270 nan 0.000 0.499 113 D N -0.617 119.499 120.400 -0.474 0.000 2.563 113 D HA 0.087 4.729 4.640 0.002 0.000 0.222 113 D C 0.254 176.438 176.300 -0.193 0.000 1.145 113 D CA -0.181 53.681 54.000 -0.230 0.000 1.001 113 D CB -0.022 40.735 40.800 -0.071 0.000 1.049 113 D HN 0.188 nan 8.370 nan 0.000 0.515 114 Y N 1.581 121.944 120.300 0.106 0.000 2.224 114 Y HA -0.034 4.518 4.550 0.002 0.000 0.289 114 Y C -0.615 175.414 175.900 0.214 0.000 1.146 114 Y CA 0.687 58.877 58.100 0.151 0.000 1.182 114 Y CB -1.499 37.016 38.460 0.092 0.000 0.983 114 Y HN 0.400 nan 8.280 nan 0.000 0.524 115 P HA -0.124 nan 4.420 nan 0.000 0.215 115 P C 1.539 179.017 177.300 0.298 0.000 1.157 115 P CA 2.304 65.567 63.100 0.272 0.000 0.868 115 P CB -0.082 31.751 31.700 0.222 0.000 0.788 116 T N -1.081 113.634 114.554 0.268 0.000 2.821 116 T HA -0.117 4.234 4.350 0.002 0.000 0.267 116 T C 1.453 176.283 174.700 0.217 0.000 1.046 116 T CA 0.804 63.030 62.100 0.210 0.000 1.139 116 T CB -0.982 67.994 68.868 0.179 0.000 0.871 116 T HN 0.010 nan 8.240 nan 0.000 0.454 117 F N 3.043 123.056 119.950 0.106 0.000 2.134 117 F HA -0.108 4.420 4.527 0.003 0.000 0.299 117 F C 2.252 178.126 175.800 0.123 0.000 1.097 117 F CA 1.115 59.176 58.000 0.101 0.000 1.264 117 F CB -0.392 38.677 39.000 0.115 0.000 1.001 117 F HN 0.098 nan 8.300 nan 0.000 0.479 118 N N 0.222 119.061 118.700 0.233 0.000 2.120 118 N HA -0.268 4.473 4.740 0.002 0.000 0.188 118 N C 2.164 177.715 175.510 0.070 0.000 1.024 118 N CA 1.659 54.791 53.050 0.138 0.000 0.852 118 N CB -0.668 37.956 38.487 0.227 0.000 1.003 118 N HN 0.457 nan 8.380 nan 0.000 0.424 119 F N 1.552 121.472 119.950 -0.051 0.000 2.216 119 F HA -0.010 4.518 4.527 0.002 0.000 0.300 119 F C 2.051 177.823 175.800 -0.047 0.000 1.085 119 F CA 0.834 58.762 58.000 -0.120 0.000 1.326 119 F CB -0.165 38.564 39.000 -0.452 0.000 1.027 119 F HN -0.017 nan 8.300 nan 0.000 0.497 120 L N 0.200 121.282 121.223 -0.236 0.000 2.291 120 L HA -0.159 4.183 4.340 0.002 0.000 0.214 120 L C 2.415 179.175 176.870 -0.184 0.000 1.120 120 L CA 0.308 54.995 54.840 -0.255 0.000 0.799 120 L CB -0.687 41.256 42.059 -0.193 0.000 0.925 120 L HN 0.159 nan 8.230 nan 0.000 0.446 121 Q N -0.750 118.902 119.800 -0.247 0.000 2.152 121 Q HA -0.283 4.058 4.340 0.002 0.000 0.206 121 Q C 1.823 177.754 176.000 -0.115 0.000 0.985 121 Q CA 1.838 57.517 55.803 -0.207 0.000 0.863 121 Q CB -0.629 28.002 28.738 -0.179 0.000 0.904 121 Q HN 0.634 nan 8.270 nan 0.000 0.422 122 W N 0.434 121.566 121.300 -0.281 0.000 2.335 122 W HA -0.260 4.401 4.660 0.002 0.000 0.311 122 W C 1.684 177.971 176.519 -0.387 0.000 1.213 122 W CA 1.619 58.761 57.345 -0.338 0.000 1.274 122 W CB -0.555 28.625 29.460 -0.466 0.000 1.148 122 W HN 0.163 nan 8.180 nan 0.000 0.498 123 Y N -0.569 119.614 120.300 -0.197 0.000 2.242 123 Y HA -0.213 4.338 4.550 0.003 0.000 0.291 123 Y C 2.498 178.205 175.900 -0.322 0.000 1.137 123 Y CA 1.820 59.720 58.100 -0.333 0.000 1.181 123 Y CB -1.168 37.187 38.460 -0.175 0.000 0.989 123 Y HN -0.247 nan 8.280 nan 0.000 0.527 124 V N -0.251 119.607 119.914 -0.093 0.000 2.332 124 V HA -0.323 3.799 4.120 0.002 0.000 0.248 124 V C 2.250 178.264 176.094 -0.133 0.000 1.055 124 V CA 2.208 64.449 62.300 -0.099 0.000 1.038 124 V CB -1.019 30.736 31.823 -0.112 0.000 0.651 124 V HN 0.518 nan 8.190 nan 0.000 0.450 125 S N -0.193 115.374 115.700 -0.221 0.000 2.355 125 S HA -0.227 4.245 4.470 0.002 0.000 0.222 125 S C 1.885 176.345 174.600 -0.233 0.000 1.031 125 S CA 1.328 59.400 58.200 -0.214 0.000 0.993 125 S CB -0.463 62.586 63.200 -0.251 0.000 0.859 125 S HN 0.517 nan 8.310 nan 0.000 0.453 126 E N 1.403 121.310 120.200 -0.489 0.000 2.085 126 E HA -0.111 4.240 4.350 0.002 0.000 0.194 126 E C 2.318 178.814 176.600 -0.172 0.000 0.994 126 E CA 1.234 57.346 56.400 -0.479 0.000 0.801 126 E CB -0.333 28.766 29.700 -1.002 0.000 0.743 126 E HN 0.381 nan 8.360 nan 0.000 0.453 127 Q N -0.946 118.782 119.800 -0.121 0.000 2.167 127 Q HA -0.169 4.172 4.340 0.002 0.000 0.202 127 Q C 2.075 178.096 176.000 0.034 0.000 0.970 127 Q CA 1.629 57.430 55.803 -0.002 0.000 0.855 127 Q CB -0.461 28.277 28.738 0.002 0.000 0.911 127 Q HN 0.560 nan 8.270 nan 0.000 0.438 128 H N 1.010 120.050 119.070 -0.049 0.000 2.353 128 H HA -0.070 4.487 4.556 0.002 0.000 0.300 128 H C 1.682 177.018 175.328 0.013 0.000 1.090 128 H CA 1.699 57.736 56.048 -0.019 0.000 1.327 128 H CB 0.430 30.168 29.762 -0.040 0.000 1.383 128 H HN 0.091 nan 8.280 nan 0.000 0.508 129 E N 0.715 120.923 120.200 0.014 0.000 2.072 129 E HA -0.137 4.214 4.350 0.002 0.000 0.191 129 E C 2.141 178.771 176.600 0.051 0.000 0.985 129 E CA 0.987 57.387 56.400 0.001 0.000 0.801 129 E CB -0.055 29.668 29.700 0.037 0.000 0.750 129 E HN 0.698 nan 8.360 nan 0.000 0.452 130 E N 0.993 121.265 120.200 0.120 0.000 2.077 130 E HA -0.170 4.181 4.350 0.002 0.000 0.193 130 E C 2.046 178.839 176.600 0.321 0.000 0.989 130 E CA 0.721 57.288 56.400 0.280 0.000 0.800 130 E CB -0.149 29.719 29.700 0.280 0.000 0.746 130 E HN 0.414 nan 8.360 nan 0.000 0.452 131 E N 0.982 121.276 120.200 0.158 0.000 2.077 131 E HA -0.174 4.178 4.350 0.002 0.000 0.193 131 E C 2.156 178.891 176.600 0.224 0.000 0.989 131 E CA 0.904 57.419 56.400 0.192 0.000 0.800 131 E CB 0.007 29.741 29.700 0.055 0.000 0.746 131 E HN 0.089 nan 8.360 nan 0.000 0.452 132 K N 0.776 121.198 120.400 0.037 0.000 2.009 132 K HA -0.221 4.100 4.320 0.002 0.000 0.210 132 K C 2.282 178.893 176.600 0.019 0.000 1.049 132 K CA 1.223 57.497 56.287 -0.021 0.000 0.929 132 K CB -0.214 32.205 32.500 -0.134 0.000 0.714 132 K HN 0.038 nan 8.250 nan 0.000 0.440 133 L N 0.727 121.981 121.223 0.052 0.000 1.990 133 L HA -0.163 4.178 4.340 0.002 0.000 0.213 133 L C 2.032 178.836 176.870 -0.110 0.000 1.072 133 L CA 1.818 56.645 54.840 -0.021 0.000 0.755 133 L CB -0.620 41.457 42.059 0.029 0.000 0.889 133 L HN 0.186 nan 8.230 nan 0.000 0.432 134 F N -0.538 119.429 119.950 0.029 0.000 2.365 134 F HA -0.121 4.408 4.527 0.003 0.000 0.300 134 F C 2.376 178.097 175.800 -0.132 0.000 1.090 134 F CA 1.043 59.064 58.000 0.035 0.000 1.408 134 F CB -0.434 38.703 39.000 0.227 0.000 1.060 134 F HN 0.082 nan 8.300 nan 0.000 0.534 135 K N 0.801 121.185 120.400 -0.027 0.000 2.031 135 K HA -0.106 4.215 4.320 0.002 0.000 0.205 135 K C 2.420 178.853 176.600 -0.278 0.000 1.049 135 K CA 1.560 57.641 56.287 -0.343 0.000 0.939 135 K CB -0.923 31.472 32.500 -0.175 0.000 0.717 135 K HN 0.241 nan 8.250 nan 0.000 0.438 136 S N 0.604 116.181 115.700 -0.205 0.000 2.365 136 S HA -0.186 4.286 4.470 0.002 0.000 0.225 136 S C 2.199 176.624 174.600 -0.293 0.000 1.039 136 S CA 1.644 59.713 58.200 -0.218 0.000 1.033 136 S CB -0.681 62.404 63.200 -0.192 0.000 0.887 136 S HN 0.320 nan 8.310 nan 0.000 0.447 137 I N 1.325 121.662 120.570 -0.388 0.000 2.163 137 I HA -0.172 3.999 4.170 0.002 0.000 0.243 137 I C 2.546 178.396 176.117 -0.446 0.000 1.085 137 I CA 1.706 62.684 61.300 -0.537 0.000 1.347 137 I CB -0.403 37.102 38.000 -0.825 0.000 1.044 137 I HN 0.336 nan 8.210 nan 0.000 0.408 138 I N 0.420 120.775 120.570 -0.358 0.000 2.286 138 I HA -0.305 3.866 4.170 0.002 0.000 0.248 138 I C 2.018 177.996 176.117 -0.233 0.000 1.115 138 I CA 1.333 62.469 61.300 -0.274 0.000 1.392 138 I CB -0.439 37.388 38.000 -0.289 0.000 1.065 138 I HN 0.274 nan 8.210 nan 0.000 0.418 139 D N 0.979 121.237 120.400 -0.236 0.000 2.097 139 D HA -0.153 4.488 4.640 0.002 0.000 0.197 139 D C 2.189 178.388 176.300 -0.168 0.000 0.984 139 D CA 1.215 55.107 54.000 -0.181 0.000 0.826 139 D CB -0.119 40.581 40.800 -0.167 0.000 0.973 139 D HN 0.243 nan 8.370 nan 0.000 0.460 140 K N 0.238 120.517 120.400 -0.202 0.000 2.063 140 K HA -0.063 4.258 4.320 0.002 0.000 0.208 140 K C 2.272 178.771 176.600 -0.169 0.000 1.048 140 K CA 0.472 56.647 56.287 -0.186 0.000 0.928 140 K CB -0.216 32.148 32.500 -0.228 0.000 0.713 140 K HN 0.136 nan 8.250 nan 0.000 0.442 141 L N 0.652 121.752 121.223 -0.204 0.000 2.191 141 L HA -0.200 4.141 4.340 0.002 0.000 0.212 141 L C 2.413 179.217 176.870 -0.111 0.000 1.103 141 L CA 0.813 55.553 54.840 -0.166 0.000 0.769 141 L CB -0.155 41.791 42.059 -0.189 0.000 0.908 141 L HN 0.160 nan 8.230 nan 0.000 0.438 142 S N -0.655 114.977 115.700 -0.113 0.000 2.377 142 S HA -0.103 4.368 4.470 0.002 0.000 0.223 142 S C 1.731 176.289 174.600 -0.069 0.000 1.030 142 S CA 0.675 58.825 58.200 -0.083 0.000 0.970 142 S CB -0.017 63.131 63.200 -0.087 0.000 0.830 142 S HN 0.200 nan 8.310 nan 0.000 0.473 143 L N 1.414 122.589 121.223 -0.080 0.000 1.976 143 L HA 0.167 4.508 4.340 0.002 0.000 0.209 143 L C 1.148 177.986 176.870 -0.054 0.000 1.071 143 L CA 1.925 56.725 54.840 -0.068 0.000 0.746 143 L CB -0.636 41.375 42.059 -0.080 0.000 0.890 143 L HN 0.267 nan 8.230 nan 0.000 0.432 144 A N -1.652 121.135 122.820 -0.054 0.000 3.248 144 A HA 0.650 4.972 4.320 0.002 0.000 0.315 144 A C 0.661 178.242 177.584 -0.006 0.000 0.974 144 A CA 0.148 52.171 52.037 -0.025 0.000 0.939 144 A CB -0.367 18.619 19.000 -0.025 0.000 1.061 144 A HN 0.364 nan 8.150 nan 0.000 0.481 145 G N 0.097 108.890 108.800 -0.013 0.000 3.695 145 G HA2 0.219 4.180 3.960 0.002 0.000 0.277 145 G HA3 0.219 4.180 3.960 0.002 0.000 0.277 145 G C 0.962 175.873 174.900 0.018 0.000 1.001 145 G CA 0.328 45.424 45.100 -0.007 0.000 0.837 145 G HN 0.629 nan 8.290 nan 0.000 0.492 146 K N 0.448 120.863 120.400 0.025 0.000 2.314 146 K HA 0.187 4.508 4.320 0.002 0.000 0.198 146 K C 0.924 177.557 176.600 0.054 0.000 1.045 146 K CA 0.733 57.040 56.287 0.034 0.000 0.988 146 K CB 0.212 32.726 32.500 0.022 0.000 0.783 146 K HN 0.188 nan 8.250 nan 0.000 0.484 147 S N -0.888 114.853 115.700 0.069 0.000 2.568 147 S HA 0.552 5.024 4.470 0.002 0.000 0.302 147 S C 1.075 175.751 174.600 0.126 0.000 1.082 147 S CA -0.675 57.578 58.200 0.089 0.000 1.009 147 S CB 1.623 64.874 63.200 0.086 0.000 1.069 147 S HN 0.161 nan 8.310 nan 0.000 0.500 148 G N 0.331 109.206 108.800 0.126 0.000 2.422 148 G HA2 -0.178 3.783 3.960 0.002 0.000 0.218 148 G HA3 -0.178 3.783 3.960 0.002 0.000 0.218 148 G C 1.054 176.068 174.900 0.191 0.000 1.140 148 G CA 0.918 46.112 45.100 0.157 0.000 0.775 148 G HN 0.887 nan 8.290 nan 0.000 0.545 149 E N 0.278 120.582 120.200 0.172 0.000 2.152 149 E HA 0.057 4.408 4.350 0.002 0.000 0.192 149 E C 2.493 179.374 176.600 0.468 0.000 0.983 149 E CA 1.131 57.688 56.400 0.261 0.000 0.818 149 E CB -0.508 29.339 29.700 0.244 0.000 0.758 149 E HN 0.267 nan 8.360 nan 0.000 0.467 150 G N 1.284 110.270 108.800 0.309 0.000 2.404 150 G HA2 -0.202 3.759 3.960 0.002 0.000 0.214 150 G HA3 -0.202 3.759 3.960 0.002 0.000 0.214 150 G C 1.575 176.614 174.900 0.232 0.000 1.189 150 G CA 0.693 45.950 45.100 0.261 0.000 0.789 150 G HN 0.220 nan 8.290 nan 0.000 0.533 151 L N -0.640 120.697 121.223 0.190 0.000 2.043 151 L HA -0.163 4.178 4.340 0.002 0.000 0.212 151 L C 2.641 179.635 176.870 0.207 0.000 1.075 151 L CA 1.699 56.642 54.840 0.172 0.000 0.752 151 L CB -0.566 41.646 42.059 0.255 0.000 0.891 151 L HN 0.372 nan 8.230 nan 0.000 0.432 152 Y N -0.083 120.273 120.300 0.092 0.000 2.207 152 Y HA -0.285 4.266 4.550 0.003 0.000 0.287 152 Y C 2.188 178.013 175.900 -0.125 0.000 1.156 152 Y CA 1.496 59.572 58.100 -0.039 0.000 1.182 152 Y CB -0.291 38.067 38.460 -0.170 0.000 0.979 152 Y HN -0.038 nan 8.280 nan 0.000 0.521 153 F N -0.520 119.420 119.950 -0.017 0.000 2.187 153 F HA -0.161 4.367 4.527 0.002 0.000 0.295 153 F C 2.160 177.871 175.800 -0.148 0.000 1.091 153 F CA 0.797 58.725 58.000 -0.119 0.000 1.308 153 F CB -0.504 38.498 39.000 0.002 0.000 1.030 153 F HN 0.031 nan 8.300 nan 0.000 0.487 154 I N 0.286 120.896 120.570 0.065 0.000 2.179 154 I HA -0.297 3.875 4.170 0.002 0.000 0.242 154 I C 2.192 178.239 176.117 -0.116 0.000 1.088 154 I CA 1.584 62.846 61.300 -0.064 0.000 1.357 154 I CB -1.460 36.472 38.000 -0.113 0.000 1.051 154 I HN 0.121 nan 8.210 nan 0.000 0.409 155 D N 0.946 121.299 120.400 -0.079 0.000 2.149 155 D HA -0.231 4.410 4.640 0.002 0.000 0.194 155 D C 2.222 178.463 176.300 -0.099 0.000 1.001 155 D CA 1.497 55.471 54.000 -0.043 0.000 0.849 155 D CB 0.083 40.934 40.800 0.085 0.000 0.939 155 D HN 0.158 nan 8.370 nan 0.000 0.449 156 K N 0.024 120.310 120.400 -0.191 0.000 2.097 156 K HA -0.151 4.170 4.320 0.002 0.000 0.206 156 K C 2.172 178.710 176.600 -0.104 0.000 1.049 156 K CA 0.962 57.134 56.287 -0.192 0.000 0.933 156 K CB -0.072 32.251 32.500 -0.295 0.000 0.717 156 K HN 0.368 nan 8.250 nan 0.000 0.442 157 E N 0.706 120.845 120.200 -0.101 0.000 2.051 157 E HA -0.155 4.197 4.350 0.002 0.000 0.192 157 E C 2.129 178.652 176.600 -0.128 0.000 0.991 157 E CA 0.854 57.191 56.400 -0.105 0.000 0.799 157 E CB -0.074 29.547 29.700 -0.132 0.000 0.748 157 E HN 0.221 nan 8.360 nan 0.000 0.449 158 L N 1.193 122.307 121.223 -0.181 0.000 2.129 158 L HA -0.213 4.128 4.340 0.002 0.000 0.212 158 L C 2.652 179.525 176.870 0.004 0.000 1.087 158 L CA 1.323 56.035 54.840 -0.214 0.000 0.757 158 L CB -0.571 41.330 42.059 -0.263 0.000 0.896 158 L HN 0.172 nan 8.230 nan 0.000 0.434 159 S N -1.454 114.254 115.700 0.015 0.000 2.440 159 S HA -0.161 4.310 4.470 0.002 0.000 0.238 159 S C 1.613 176.254 174.600 0.069 0.000 1.010 159 S CA 1.544 59.780 58.200 0.060 0.000 0.972 159 S CB -0.559 62.655 63.200 0.022 0.000 0.774 159 S HN 0.610 nan 8.310 nan 0.000 0.501 160 T N -1.879 112.703 114.554 0.046 0.000 3.016 160 T HA 0.380 4.731 4.350 0.002 0.000 0.271 160 T C 0.416 175.153 174.700 0.062 0.000 0.968 160 T CA -0.554 61.575 62.100 0.049 0.000 0.891 160 T CB -0.431 68.448 68.868 0.018 0.000 1.149 160 T HN 0.321 nan 8.240 nan 0.000 0.524 161 L N 3.228 124.484 121.223 0.055 0.000 2.791 161 L HA 0.148 4.489 4.340 0.002 0.000 0.276 161 L C -0.403 176.576 176.870 0.181 0.000 1.136 161 L CA 1.106 55.974 54.840 0.046 0.000 1.008 161 L CB -0.729 41.254 42.059 -0.126 0.000 1.348 161 L HN 0.413 nan 8.230 nan 0.000 0.476 162 D N 0.000 120.465 120.400 0.109 0.000 6.856 162 D HA 0.000 4.641 4.640 0.002 0.000 0.175 162 D CA 0.000 54.066 54.000 0.111 0.000 0.868 162 D CB 0.000 40.912 40.800 0.187 0.000 0.688 162 D HN 0.000 nan 8.370 nan 0.000 0.683