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 1ylk_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTVTDDYLAN NVDYASGFKG PLPMPPSKHI AIVACMDARL DVYRMLGIKE DATA SEQUENCE GEAHVIRNAG CVVTDDVIRS LAISQRLLGT REIILLHHTD CGMLTFTDDD DATA SEQUENCE FKRAIQDETG IRPTWSPESY PDAVEDVRQS LRRIEVNPFV TKHTSLRGFV DATA SEQUENCE FDVATGKLNE VTP 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.872 174.900 -0.047 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 2 T N -1.286 113.234 114.554 -0.055 0.000 2.824 2 T HA 0.489 4.839 4.350 -0.000 0.000 0.277 2 T C 1.507 176.133 174.700 -0.123 0.000 0.975 2 T CA 0.367 62.420 62.100 -0.079 0.000 0.966 2 T CB 1.398 70.224 68.868 -0.070 0.000 1.054 2 T HN 0.704 nan 8.240 nan 0.000 0.533 3 V N 1.231 121.035 119.914 -0.184 0.000 2.407 3 V HA -0.174 3.946 4.120 -0.000 0.000 0.248 3 V C 3.017 178.877 176.094 -0.389 0.000 1.055 3 V CA 2.432 64.523 62.300 -0.348 0.000 1.049 3 V CB -1.560 29.998 31.823 -0.441 0.000 0.662 3 V HN 1.095 nan 8.190 nan 0.000 0.455 4 T N -0.201 114.221 114.554 -0.220 0.000 2.665 4 T HA -0.242 4.108 4.350 -0.000 0.000 0.268 4 T C 1.660 176.337 174.700 -0.038 0.000 1.035 4 T CA 1.867 63.912 62.100 -0.092 0.000 1.151 4 T CB -0.437 68.404 68.868 -0.044 0.000 0.862 4 T HN 0.488 nan 8.240 nan 0.000 0.438 5 D N 1.077 121.445 120.400 -0.054 0.000 2.104 5 D HA -0.097 4.542 4.640 -0.000 0.000 0.194 5 D C 1.992 178.288 176.300 -0.006 0.000 0.994 5 D CA 1.075 55.060 54.000 -0.024 0.000 0.830 5 D CB -0.440 40.342 40.800 -0.031 0.000 0.959 5 D HN 0.310 nan 8.370 nan 0.000 0.452 6 D N -0.603 119.776 120.400 -0.035 0.000 2.144 6 D HA -0.134 4.506 4.640 -0.000 0.000 0.200 6 D C 1.971 178.353 176.300 0.137 0.000 0.978 6 D CA 0.639 54.646 54.000 0.011 0.000 0.833 6 D CB -0.266 40.511 40.800 -0.039 0.000 0.961 6 D HN 0.259 nan 8.370 nan 0.000 0.470 7 Y N 0.715 120.999 120.300 -0.027 0.000 2.314 7 Y HA 0.035 4.585 4.550 -0.000 0.000 0.293 7 Y C 2.353 178.230 175.900 -0.038 0.000 1.129 7 Y CA 0.134 58.211 58.100 -0.038 0.000 1.201 7 Y CB -0.718 37.712 38.460 -0.050 0.000 0.999 7 Y HN 0.003 nan 8.280 nan 0.000 0.541 8 L N -1.066 120.236 121.223 0.131 0.000 2.093 8 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 8 L C 2.609 179.508 176.870 0.048 0.000 1.085 8 L CA 1.072 55.948 54.840 0.059 0.000 0.755 8 L CB -0.766 41.314 42.059 0.035 0.000 0.904 8 L HN 0.111 nan 8.230 nan 0.000 0.435 9 A N 0.325 123.178 122.820 0.054 0.000 1.933 9 A HA -0.195 4.124 4.320 -0.000 0.000 0.218 9 A C 1.994 179.609 177.584 0.052 0.000 1.175 9 A CA 1.722 53.786 52.037 0.045 0.000 0.628 9 A CB -0.501 18.523 19.000 0.039 0.000 0.814 9 A HN 0.422 nan 8.150 nan 0.000 0.444 10 N N 0.567 119.307 118.700 0.068 0.000 2.223 10 N HA -0.159 4.581 4.740 -0.000 0.000 0.185 10 N C 1.586 177.131 175.510 0.057 0.000 1.016 10 N CA 1.236 54.319 53.050 0.056 0.000 0.863 10 N CB -0.715 37.797 38.487 0.041 0.000 0.983 10 N HN 0.697 nan 8.380 nan 0.000 0.429 11 N N 1.175 119.899 118.700 0.041 0.000 2.223 11 N HA -0.101 4.639 4.740 -0.000 0.000 0.185 11 N C 1.395 176.965 175.510 0.100 0.000 1.016 11 N CA 0.710 53.797 53.050 0.062 0.000 0.863 11 N CB 0.182 38.672 38.487 0.005 0.000 0.983 11 N HN -0.040 nan 8.380 nan 0.000 0.429 12 V N 1.802 121.753 119.914 0.061 0.000 2.287 12 V HA -0.227 3.893 4.120 -0.000 0.000 0.248 12 V C 1.836 177.963 176.094 0.055 0.000 1.053 12 V CA 1.974 64.302 62.300 0.047 0.000 1.027 12 V CB -0.617 31.225 31.823 0.031 0.000 0.646 12 V HN 0.293 nan 8.190 nan 0.000 0.447 13 D N -1.215 119.224 120.400 0.066 0.000 2.144 13 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 13 D C 1.938 178.288 176.300 0.084 0.000 0.978 13 D CA 1.496 55.533 54.000 0.062 0.000 0.833 13 D CB -0.346 40.490 40.800 0.060 0.000 0.961 13 D HN 0.596 nan 8.370 nan 0.000 0.470 14 Y N 1.849 122.151 120.300 0.003 0.000 2.128 14 Y HA -0.205 4.344 4.550 -0.000 0.000 0.284 14 Y C 2.311 178.244 175.900 0.054 0.000 1.154 14 Y CA 1.887 59.998 58.100 0.018 0.000 1.149 14 Y CB -0.373 38.079 38.460 -0.013 0.000 0.976 14 Y HN -0.049 nan 8.280 nan 0.000 0.505 15 A N -0.587 122.241 122.820 0.013 0.000 1.933 15 A HA -0.177 4.142 4.320 -0.000 0.000 0.218 15 A C 2.385 179.944 177.584 -0.043 0.000 1.175 15 A CA 1.893 53.891 52.037 -0.066 0.000 0.628 15 A CB -1.200 17.791 19.000 -0.014 0.000 0.814 15 A HN 0.520 nan 8.150 nan 0.000 0.444 16 S N -0.562 115.124 115.700 -0.023 0.000 2.392 16 S HA -0.138 4.332 4.470 -0.000 0.000 0.232 16 S C 1.796 176.376 174.600 -0.032 0.000 1.041 16 S CA 1.418 59.608 58.200 -0.016 0.000 1.026 16 S CB -0.451 62.746 63.200 -0.006 0.000 0.845 16 S HN 0.802 nan 8.310 nan 0.000 0.465 17 G N -0.467 108.288 108.800 -0.075 0.000 3.088 17 G HA2 0.238 4.198 3.960 -0.000 0.000 0.217 17 G HA3 0.238 4.198 3.960 -0.000 0.000 0.217 17 G C 0.134 174.951 174.900 -0.139 0.000 1.159 17 G CA -0.546 44.497 45.100 -0.096 0.000 0.760 17 G HN 0.395 nan 8.290 nan 0.000 0.550 18 F N 1.731 121.481 119.950 -0.333 0.000 2.518 18 F HA 0.453 4.979 4.527 -0.000 0.000 0.359 18 F C 0.372 176.066 175.800 -0.176 0.000 1.118 18 F CA -0.176 57.609 58.000 -0.358 0.000 1.287 18 F CB 0.814 39.576 39.000 -0.397 0.000 1.132 18 F HN -0.223 nan 8.300 nan 0.000 0.587 19 K N 4.587 124.404 120.400 -0.972 0.000 2.483 19 K HA 0.641 4.961 4.320 -0.000 0.000 0.256 19 K C -0.333 175.700 176.600 -0.947 0.000 0.961 19 K CA -0.607 55.267 56.287 -0.688 0.000 0.873 19 K CB 1.413 33.678 32.500 -0.393 0.000 1.107 19 K HN 0.898 nan 8.250 nan 0.000 0.432 20 G N 2.460 110.987 108.800 -0.455 0.000 2.550 20 G HA2 0.474 4.434 3.960 -0.000 0.000 0.293 20 G HA3 0.474 4.434 3.960 -0.000 0.000 0.293 20 G C -2.783 172.157 174.900 0.067 0.000 1.402 20 G CA -0.760 44.264 45.100 -0.127 0.000 0.784 20 G HN 0.439 nan 8.290 nan 0.000 0.482 21 P HA 0.653 nan 4.420 nan 0.000 0.279 21 P C -0.635 176.690 177.300 0.042 0.000 1.252 21 P CA -0.551 62.620 63.100 0.118 0.000 0.811 21 P CB 1.417 33.182 31.700 0.109 0.000 1.035 22 L N 1.277 122.531 121.223 0.052 0.000 2.358 22 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 22 L C -1.849 175.041 176.870 0.033 0.000 1.032 22 L CA -2.091 52.760 54.840 0.019 0.000 0.805 22 L CB 0.566 42.628 42.059 0.006 0.000 1.253 22 L HN 0.332 nan 8.230 nan 0.000 0.452 23 P HA 0.127 nan 4.420 nan 0.000 0.272 23 P C 0.438 177.755 177.300 0.028 0.000 1.230 23 P CA -0.380 62.734 63.100 0.022 0.000 0.788 23 P CB 0.696 32.403 31.700 0.012 0.000 0.949 24 M N 1.208 120.832 119.600 0.040 0.000 2.132 24 M HA 0.017 4.497 4.480 -0.000 0.000 0.263 24 M C -1.383 174.940 176.300 0.039 0.000 1.065 24 M CA 0.857 56.191 55.300 0.057 0.000 1.122 24 M CB -1.049 31.591 32.600 0.068 0.000 1.365 24 M HN 0.259 nan 8.290 nan 0.000 0.411 25 P HA 0.191 nan 4.420 nan 0.000 0.271 25 P C -2.484 174.745 177.300 -0.119 0.000 1.220 25 P CA -0.935 62.156 63.100 -0.014 0.000 0.768 25 P CB -0.300 31.421 31.700 0.034 0.000 0.848 26 P HA -0.072 nan 4.420 nan 0.000 0.260 26 P C 1.010 178.072 177.300 -0.397 0.000 1.185 26 P CA 0.577 63.471 63.100 -0.343 0.000 0.763 26 P CB 0.118 31.527 31.700 -0.484 0.000 0.776 27 S N 3.405 118.903 115.700 -0.337 0.000 2.474 27 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 27 S C 1.144 175.369 174.600 -0.624 0.000 0.997 27 S CA 0.893 58.856 58.200 -0.395 0.000 0.949 27 S CB -0.406 62.679 63.200 -0.191 0.000 0.766 27 S HN 0.299 nan 8.310 nan 0.000 0.517 28 K N 0.441 120.535 120.400 -0.510 0.000 2.373 28 K HA 0.149 4.468 4.320 -0.000 0.000 0.202 28 K C -0.630 175.813 176.600 -0.262 0.000 1.025 28 K CA 0.024 56.102 56.287 -0.348 0.000 1.115 28 K CB -0.239 32.159 32.500 -0.169 0.000 0.858 28 K HN 0.663 nan 8.250 nan 0.000 0.525 29 H N 0.097 119.126 119.070 -0.068 0.000 2.692 29 H HA -0.175 4.381 4.556 -0.000 0.000 0.316 29 H C -0.335 174.978 175.328 -0.025 0.000 1.176 29 H CA 0.630 56.650 56.048 -0.046 0.000 1.142 29 H CB -1.851 27.899 29.762 -0.020 0.000 1.475 29 H HN 0.297 nan 8.280 nan 0.000 0.423 30 I N -0.411 120.151 120.570 -0.012 0.000 2.802 30 I HA 0.712 4.882 4.170 -0.000 0.000 0.298 30 I C -0.993 175.131 176.117 0.012 0.000 1.176 30 I CA -0.899 60.409 61.300 0.013 0.000 1.025 30 I CB 1.637 39.629 38.000 -0.014 0.000 1.243 30 I HN 0.277 nan 8.210 nan 0.000 0.424 31 A N 7.802 130.663 122.820 0.069 0.000 2.343 31 A HA 0.798 5.118 4.320 -0.000 0.000 0.316 31 A C -1.227 176.399 177.584 0.070 0.000 1.104 31 A CA -0.536 51.566 52.037 0.108 0.000 0.768 31 A CB 1.005 20.093 19.000 0.147 0.000 1.213 31 A HN 0.467 nan 8.150 nan 0.000 0.456 32 I N 2.800 123.406 120.570 0.061 0.000 2.404 32 I HA 0.422 4.592 4.170 -0.000 0.000 0.293 32 I C -0.366 175.785 176.117 0.056 0.000 0.992 32 I CA -0.811 60.516 61.300 0.044 0.000 1.149 32 I CB 1.177 39.180 38.000 0.004 0.000 1.315 32 I HN 0.272 nan 8.210 nan 0.000 0.446 33 V N 5.205 125.157 119.914 0.065 0.000 2.417 33 V HA 0.876 4.996 4.120 -0.000 0.000 0.291 33 V C 0.287 176.423 176.094 0.070 0.000 1.024 33 V CA -0.451 61.886 62.300 0.061 0.000 0.861 33 V CB 1.406 33.269 31.823 0.066 0.000 0.985 33 V HN 0.955 nan 8.190 nan 0.000 0.436 34 A N 3.122 125.968 122.820 0.043 0.000 2.532 34 A HA 0.720 5.040 4.320 -0.000 0.000 0.290 34 A C -0.370 177.223 177.584 0.016 0.000 1.143 34 A CA -0.486 51.573 52.037 0.036 0.000 0.728 34 A CB 1.469 20.469 19.000 -0.001 0.000 1.317 34 A HN 0.913 nan 8.150 nan 0.000 0.414 35 C N 1.287 120.605 119.300 0.031 0.000 2.700 35 C HA 0.379 4.838 4.460 -0.000 0.000 0.397 35 C C 2.254 177.237 174.990 -0.012 0.000 1.301 35 C CA 0.328 59.367 59.018 0.036 0.000 2.219 35 C CB -0.448 27.395 27.740 0.171 0.000 2.699 35 C HN 0.886 nan 8.230 nan 0.000 0.669 36 M N 2.013 121.607 119.600 -0.009 0.000 2.630 36 M HA 0.069 4.549 4.480 -0.000 0.000 0.254 36 M C 0.739 177.012 176.300 -0.045 0.000 1.092 36 M CA 0.796 56.079 55.300 -0.029 0.000 1.087 36 M CB -0.638 31.947 32.600 -0.024 0.000 1.453 36 M HN 0.686 nan 8.290 nan 0.000 0.509 37 D N 2.112 122.478 120.400 -0.056 0.000 2.730 37 D HA -0.074 4.566 4.640 -0.000 0.000 0.225 37 D C 1.026 177.263 176.300 -0.105 0.000 1.107 37 D CA 0.824 54.765 54.000 -0.098 0.000 0.837 37 D CB 1.085 41.708 40.800 -0.296 0.000 1.171 37 D HN 0.444 nan 8.370 nan 0.000 0.498 38 A N 5.138 127.925 122.820 -0.055 0.000 2.125 38 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 38 A C 2.024 179.584 177.584 -0.040 0.000 1.156 38 A CA 1.064 53.080 52.037 -0.035 0.000 0.671 38 A CB -0.009 18.989 19.000 -0.003 0.000 0.794 38 A HN 0.676 nan 8.150 nan 0.000 0.459 39 R N -1.516 118.952 120.500 -0.053 0.000 2.317 39 R HA 0.207 4.547 4.340 -0.000 0.000 0.208 39 R C -0.862 175.413 176.300 -0.043 0.000 0.914 39 R CA -0.075 56.023 56.100 -0.005 0.000 1.060 39 R CB 0.083 30.416 30.300 0.055 0.000 1.015 39 R HN 0.266 nan 8.270 nan 0.000 0.498 40 L N 1.545 122.664 121.223 -0.173 0.000 2.283 40 L HA 0.177 4.517 4.340 -0.000 0.000 0.281 40 L C -0.450 176.286 176.870 -0.224 0.000 1.033 40 L CA -0.409 54.230 54.840 -0.335 0.000 0.848 40 L CB 1.181 42.991 42.059 -0.416 0.000 1.226 40 L HN -0.147 nan 8.230 nan 0.000 0.429 41 D N 2.658 122.942 120.400 -0.194 0.000 2.479 41 D HA 0.130 4.769 4.640 -0.000 0.000 0.218 41 D C 1.101 177.336 176.300 -0.108 0.000 1.131 41 D CA -0.141 53.794 54.000 -0.109 0.000 0.916 41 D CB 1.114 41.876 40.800 -0.063 0.000 1.022 41 D HN 0.232 nan 8.370 nan 0.000 0.515 42 V N 4.009 123.877 119.914 -0.076 0.000 2.332 42 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 42 V C 1.664 177.762 176.094 0.007 0.000 1.055 42 V CA 1.500 63.761 62.300 -0.065 0.000 1.038 42 V CB -0.857 30.957 31.823 -0.014 0.000 0.651 42 V HN 0.562 nan 8.190 nan 0.000 0.450 43 Y N 0.367 120.609 120.300 -0.096 0.000 2.128 43 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 43 Y C 2.724 178.586 175.900 -0.064 0.000 1.154 43 Y CA 1.879 59.938 58.100 -0.069 0.000 1.149 43 Y CB -0.376 38.053 38.460 -0.052 0.000 0.976 43 Y HN 0.096 nan 8.280 nan 0.000 0.505 44 R N -0.388 120.168 120.500 0.092 0.000 2.093 44 R HA -0.100 4.240 4.340 -0.000 0.000 0.224 44 R C 2.433 178.733 176.300 0.001 0.000 1.101 44 R CA 1.135 57.258 56.100 0.039 0.000 0.979 44 R CB -0.758 29.559 30.300 0.029 0.000 0.877 44 R HN 0.395 nan 8.270 nan 0.000 0.441 45 M N -0.476 119.100 119.600 -0.040 0.000 2.149 45 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 45 M C 0.607 176.876 176.300 -0.052 0.000 1.064 45 M CA 1.788 57.053 55.300 -0.058 0.000 1.102 45 M CB 0.156 32.623 32.600 -0.220 0.000 1.369 45 M HN 0.132 nan 8.290 nan 0.000 0.408 46 L N -0.942 120.231 121.223 -0.084 0.000 2.858 46 L HA 0.322 4.662 4.340 -0.000 0.000 0.251 46 L C 1.003 177.816 176.870 -0.096 0.000 1.149 46 L CA 0.200 54.975 54.840 -0.108 0.000 0.955 46 L CB 0.311 42.279 42.059 -0.151 0.000 1.289 46 L HN 0.571 nan 8.230 nan 0.000 0.542 47 G N 1.767 110.528 108.800 -0.064 0.000 2.249 47 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 47 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 47 G C 0.198 175.049 174.900 -0.082 0.000 1.036 47 G CA 0.007 45.077 45.100 -0.049 0.000 0.824 47 G HN 0.329 nan 8.290 nan 0.000 0.504 48 I N -0.137 120.344 120.570 -0.149 0.000 2.588 48 I HA 0.247 4.416 4.170 -0.000 0.000 0.283 48 I C 0.902 176.931 176.117 -0.147 0.000 1.119 48 I CA 0.177 61.305 61.300 -0.287 0.000 1.419 48 I CB 0.739 38.317 38.000 -0.703 0.000 1.394 48 I HN 0.061 nan 8.210 nan 0.000 0.562 49 K N 4.855 125.192 120.400 -0.105 0.000 2.123 49 K HA 0.382 4.702 4.320 -0.000 0.000 0.248 49 K C -0.503 176.147 176.600 0.082 0.000 0.969 49 K CA -0.849 55.453 56.287 0.026 0.000 0.882 49 K CB 1.009 33.505 32.500 -0.006 0.000 1.080 49 K HN 0.448 nan 8.250 nan 0.000 0.441 50 E N 0.156 120.467 120.200 0.184 0.000 2.452 50 E HA -0.010 4.340 4.350 -0.000 0.000 0.261 50 E C 0.707 177.355 176.600 0.081 0.000 0.987 50 E CA 0.994 57.521 56.400 0.212 0.000 0.926 50 E CB 0.297 30.094 29.700 0.162 0.000 0.934 50 E HN 0.847 nan 8.360 nan 0.000 0.452 51 G N 3.029 111.877 108.800 0.081 0.000 2.195 51 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.246 51 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.246 51 G C 0.763 175.617 174.900 -0.077 0.000 0.984 51 G CA 0.420 45.522 45.100 0.003 0.000 0.633 51 G HN 0.627 nan 8.290 nan 0.000 0.525 52 E N -0.022 120.116 120.200 -0.103 0.000 2.140 52 E HA 0.447 4.797 4.350 -0.000 0.000 0.191 52 E C 1.142 177.609 176.600 -0.222 0.000 0.973 52 E CA 0.935 57.230 56.400 -0.176 0.000 0.829 52 E CB 0.288 29.883 29.700 -0.176 0.000 0.781 52 E HN 0.949 nan 8.360 nan 0.000 0.466 53 A N 0.636 123.333 122.820 -0.206 0.000 2.488 53 A HA 0.426 4.746 4.320 -0.000 0.000 0.298 53 A C -1.552 175.976 177.584 -0.093 0.000 1.044 53 A CA -0.629 51.291 52.037 -0.195 0.000 0.693 53 A CB 0.573 19.445 19.000 -0.214 0.000 1.272 53 A HN 0.151 nan 8.150 nan 0.000 0.402 54 H N 0.223 119.281 119.070 -0.020 0.000 2.764 54 H HA 0.420 4.976 4.556 -0.000 0.000 0.341 54 H C -0.485 174.850 175.328 0.013 0.000 1.072 54 H CA 0.059 56.115 56.048 0.014 0.000 1.444 54 H CB 1.109 30.884 29.762 0.021 0.000 1.458 54 H HN 0.347 nan 8.280 nan 0.000 0.572 55 V N 6.040 126.063 119.914 0.182 0.000 2.444 55 V HA 0.249 4.369 4.120 -0.000 0.000 0.294 55 V C -0.143 175.995 176.094 0.074 0.000 1.022 55 V CA -0.503 61.864 62.300 0.113 0.000 0.850 55 V CB 1.238 33.149 31.823 0.147 0.000 0.992 55 V HN 0.578 nan 8.190 nan 0.000 0.426 56 I N 5.621 126.220 120.570 0.049 0.000 2.404 56 I HA 0.646 4.815 4.170 -0.000 0.000 0.293 56 I C 0.001 176.128 176.117 0.017 0.000 0.992 56 I CA -0.483 60.830 61.300 0.021 0.000 1.149 56 I CB 1.613 39.624 38.000 0.017 0.000 1.315 56 I HN 0.473 nan 8.210 nan 0.000 0.446 57 R N 4.665 125.166 120.500 0.002 0.000 2.604 57 R HA 0.539 4.879 4.340 -0.000 0.000 0.281 57 R C -1.331 174.960 176.300 -0.015 0.000 1.020 57 R CA -0.974 55.123 56.100 -0.005 0.000 0.899 57 R CB 2.122 32.415 30.300 -0.012 0.000 1.205 57 R HN 0.780 nan 8.270 nan 0.000 0.450 58 N N 0.156 118.848 118.700 -0.014 0.000 2.972 58 N HA 0.370 5.110 4.740 -0.000 0.000 0.262 58 N C -1.384 174.116 175.510 -0.017 0.000 1.478 58 N CA -1.019 52.015 53.050 -0.025 0.000 0.841 58 N CB 0.740 39.209 38.487 -0.029 0.000 1.512 58 N HN 0.522 nan 8.380 nan 0.000 0.548 59 A N -0.849 121.955 122.820 -0.028 0.000 2.505 59 A HA 0.511 4.830 4.320 -0.000 0.000 0.271 59 A C 1.399 178.995 177.584 0.020 0.000 1.112 59 A CA 0.559 52.590 52.037 -0.010 0.000 0.781 59 A CB -1.821 17.155 19.000 -0.039 0.000 1.059 59 A HN 1.901 nan 8.150 nan 0.000 0.508 60 G N 1.064 109.885 108.800 0.035 0.000 2.157 60 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.248 60 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.248 60 G C 0.976 175.852 174.900 -0.040 0.000 0.979 60 G CA 0.425 45.556 45.100 0.052 0.000 0.650 60 G HN 2.510 nan 8.290 nan 0.000 0.529 61 C N -0.912 118.347 119.300 -0.068 0.000 4.167 61 C HA -0.107 4.353 4.460 -0.000 0.000 0.302 61 C C 0.936 175.908 174.990 -0.030 0.000 1.384 61 C CA 0.188 59.142 59.018 -0.108 0.000 2.041 61 C CB -2.444 25.151 27.740 -0.242 0.000 1.303 61 C HN 1.371 nan 8.230 nan 0.000 0.718 62 V N 2.505 122.442 119.914 0.040 0.000 2.546 62 V HA 0.323 4.443 4.120 -0.000 0.000 0.284 62 V C 0.743 176.876 176.094 0.065 0.000 1.050 62 V CA -0.083 62.267 62.300 0.083 0.000 0.981 62 V CB 1.827 33.716 31.823 0.109 0.000 0.990 62 V HN 0.329 nan 8.190 nan 0.000 0.474 63 V N 5.508 125.461 119.914 0.065 0.000 2.287 63 V HA 0.146 4.266 4.120 -0.000 0.000 0.246 63 V C 0.947 177.074 176.094 0.055 0.000 1.165 63 V CA -0.122 62.211 62.300 0.054 0.000 1.088 63 V CB -0.249 31.601 31.823 0.044 0.000 1.242 63 V HN 1.105 nan 8.190 nan 0.000 0.497 64 T N -0.479 114.106 114.554 0.052 0.000 2.810 64 T HA 0.225 4.575 4.350 -0.000 0.000 0.277 64 T C 0.897 175.631 174.700 0.057 0.000 0.973 64 T CA -0.628 61.506 62.100 0.056 0.000 0.949 64 T CB 1.051 69.943 68.868 0.041 0.000 1.075 64 T HN 0.357 nan 8.240 nan 0.000 0.537 65 D N -0.083 120.354 120.400 0.061 0.000 2.218 65 D HA -0.071 4.569 4.640 -0.000 0.000 0.204 65 D C 1.621 177.944 176.300 0.039 0.000 0.976 65 D CA 0.844 54.881 54.000 0.062 0.000 0.853 65 D CB -0.296 40.543 40.800 0.065 0.000 0.939 65 D HN 0.647 nan 8.370 nan 0.000 0.481 66 D N -0.053 120.362 120.400 0.024 0.000 2.144 66 D HA -0.098 4.542 4.640 -0.000 0.000 0.200 66 D C 2.061 178.366 176.300 0.008 0.000 0.978 66 D CA 0.374 54.377 54.000 0.005 0.000 0.833 66 D CB 0.119 40.913 40.800 -0.010 0.000 0.961 66 D HN -0.019 nan 8.370 nan 0.000 0.470 67 V N 1.045 120.972 119.914 0.020 0.000 2.358 67 V HA -0.200 3.920 4.120 -0.000 0.000 0.246 67 V C 2.538 178.656 176.094 0.041 0.000 1.047 67 V CA 0.883 63.199 62.300 0.027 0.000 1.035 67 V CB -0.260 31.584 31.823 0.035 0.000 0.658 67 V HN 0.258 nan 8.190 nan 0.000 0.452 68 I N 0.143 120.748 120.570 0.059 0.000 2.163 68 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 68 I C 2.612 178.771 176.117 0.070 0.000 1.085 68 I CA 1.804 63.158 61.300 0.089 0.000 1.347 68 I CB -1.280 36.801 38.000 0.135 0.000 1.044 68 I HN 0.352 nan 8.210 nan 0.000 0.408 69 R N 0.871 121.392 120.500 0.034 0.000 2.096 69 R HA -0.182 4.158 4.340 -0.000 0.000 0.240 69 R C 2.400 178.697 176.300 -0.005 0.000 1.139 69 R CA 2.295 58.394 56.100 -0.003 0.000 0.952 69 R CB -0.047 30.242 30.300 -0.019 0.000 0.854 69 R HN 0.267 nan 8.270 nan 0.000 0.436 70 S N 0.779 116.475 115.700 -0.006 0.000 2.383 70 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 70 S C 1.896 176.487 174.600 -0.014 0.000 1.026 70 S CA 0.967 59.148 58.200 -0.032 0.000 0.981 70 S CB -0.097 63.078 63.200 -0.041 0.000 0.818 70 S HN 0.288 nan 8.310 nan 0.000 0.472 71 L N 1.082 122.323 121.223 0.029 0.000 2.093 71 L HA -0.086 4.254 4.340 -0.000 0.000 0.208 71 L C 2.771 179.689 176.870 0.079 0.000 1.085 71 L CA 1.077 55.956 54.840 0.065 0.000 0.755 71 L CB -0.659 41.450 42.059 0.084 0.000 0.904 71 L HN 0.318 nan 8.230 nan 0.000 0.435 72 A N 0.420 123.284 122.820 0.073 0.000 1.877 72 A HA -0.176 4.143 4.320 -0.000 0.000 0.216 72 A C 2.199 179.814 177.584 0.052 0.000 1.186 72 A CA 1.502 53.586 52.037 0.078 0.000 0.620 72 A CB -0.616 18.424 19.000 0.066 0.000 0.822 72 A HN 0.321 nan 8.150 nan 0.000 0.443 73 I N -0.755 119.829 120.570 0.022 0.000 2.179 73 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 73 I C 2.846 178.991 176.117 0.046 0.000 1.088 73 I CA 1.511 62.819 61.300 0.013 0.000 1.357 73 I CB -0.259 37.727 38.000 -0.023 0.000 1.051 73 I HN 0.400 nan 8.210 nan 0.000 0.409 74 S N 0.079 115.807 115.700 0.047 0.000 2.359 74 S HA -0.264 4.206 4.470 -0.000 0.000 0.224 74 S C 2.028 176.735 174.600 0.178 0.000 1.035 74 S CA 1.725 60.019 58.200 0.158 0.000 1.018 74 S CB -0.145 63.168 63.200 0.188 0.000 0.876 74 S HN 0.442 nan 8.310 nan 0.000 0.448 75 Q N -0.191 119.686 119.800 0.129 0.000 2.020 75 Q HA 0.045 4.384 4.340 -0.000 0.000 0.198 75 Q C 2.632 178.685 176.000 0.089 0.000 0.974 75 Q CA 1.080 56.951 55.803 0.113 0.000 0.829 75 Q CB -0.124 28.678 28.738 0.108 0.000 0.894 75 Q HN 0.491 nan 8.270 nan 0.000 0.433 76 R N 0.022 120.568 120.500 0.077 0.000 2.093 76 R HA 0.022 4.361 4.340 -0.000 0.000 0.224 76 R C 2.144 178.477 176.300 0.055 0.000 1.101 76 R CA 0.861 56.996 56.100 0.059 0.000 0.979 76 R CB 0.059 30.390 30.300 0.051 0.000 0.877 76 R HN 0.216 nan 8.270 nan 0.000 0.441 77 L N -0.335 120.925 121.223 0.062 0.000 2.357 77 L HA 0.111 4.451 4.340 -0.000 0.000 0.211 77 L C 1.527 178.445 176.870 0.080 0.000 1.075 77 L CA 0.550 55.425 54.840 0.059 0.000 0.830 77 L CB 0.195 42.283 42.059 0.048 0.000 0.996 77 L HN 0.119 nan 8.230 nan 0.000 0.467 78 L N -0.696 120.595 121.223 0.114 0.000 2.906 78 L HA 0.367 4.706 4.340 -0.000 0.000 0.255 78 L C 1.115 178.060 176.870 0.125 0.000 1.166 78 L CA 0.215 55.138 54.840 0.138 0.000 0.977 78 L CB 0.669 42.874 42.059 0.244 0.000 1.313 78 L HN 0.320 nan 8.230 nan 0.000 0.549 79 G N 1.040 109.907 108.800 0.112 0.000 2.153 79 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.252 79 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.252 79 G C 0.436 175.412 174.900 0.127 0.000 0.994 79 G CA 0.515 45.676 45.100 0.101 0.000 0.698 79 G HN 0.407 nan 8.290 nan 0.000 0.521 80 T N -2.299 112.337 114.554 0.136 0.000 2.919 80 T HA 0.663 5.012 4.350 -0.000 0.000 0.302 80 T C 1.029 175.804 174.700 0.125 0.000 1.031 80 T CA -0.102 62.083 62.100 0.140 0.000 1.127 80 T CB 1.747 70.698 68.868 0.138 0.000 0.952 80 T HN 0.131 nan 8.240 nan 0.000 0.540 81 R N 0.558 121.133 120.500 0.124 0.000 2.541 81 R HA 0.277 4.617 4.340 -0.000 0.000 0.332 81 R C -0.196 176.181 176.300 0.127 0.000 0.951 81 R CA -0.097 56.067 56.100 0.107 0.000 1.136 81 R CB 0.695 31.031 30.300 0.060 0.000 1.449 81 R HN 0.764 nan 8.270 nan 0.000 0.531 82 E N 0.860 121.131 120.200 0.119 0.000 2.222 82 E HA 0.510 4.859 4.350 -0.000 0.000 0.267 82 E C -0.709 175.946 176.600 0.092 0.000 0.884 82 E CA -0.600 55.864 56.400 0.105 0.000 0.764 82 E CB 2.723 32.472 29.700 0.083 0.000 1.169 82 E HN -0.071 nan 8.360 nan 0.000 0.413 83 I N 3.492 124.104 120.570 0.070 0.000 2.465 83 I HA 0.408 4.578 4.170 -0.000 0.000 0.291 83 I C -0.561 175.597 176.117 0.067 0.000 1.014 83 I CA -0.597 60.731 61.300 0.047 0.000 1.093 83 I CB 1.420 39.412 38.000 -0.014 0.000 1.267 83 I HN 0.335 nan 8.210 nan 0.000 0.431 84 I N 6.843 127.469 120.570 0.094 0.000 2.406 84 I HA 0.413 4.582 4.170 -0.000 0.000 0.290 84 I C -0.727 175.484 176.117 0.156 0.000 0.999 84 I CA -0.577 60.826 61.300 0.170 0.000 1.124 84 I CB 1.637 39.719 38.000 0.136 0.000 1.289 84 I HN 0.289 nan 8.210 nan 0.000 0.441 85 L N 6.749 128.089 121.223 0.196 0.000 2.307 85 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 85 L C -1.014 176.029 176.870 0.289 0.000 1.023 85 L CA -0.869 54.083 54.840 0.186 0.000 0.810 85 L CB 1.613 43.743 42.059 0.118 0.000 1.231 85 L HN 0.339 nan 8.230 nan 0.000 0.423 86 L N 3.631 125.017 121.223 0.272 0.000 2.366 86 L HA 0.417 4.757 4.340 -0.000 0.000 0.266 86 L C -0.032 177.045 176.870 0.345 0.000 1.010 86 L CA -0.313 54.702 54.840 0.293 0.000 0.879 86 L CB 0.414 42.564 42.059 0.152 0.000 1.228 86 L HN 0.456 nan 8.230 nan 0.000 0.439 87 H N 1.347 120.533 119.070 0.194 0.000 2.437 87 H HA 0.717 5.273 4.556 -0.000 0.000 0.338 87 H C -0.275 175.250 175.328 0.327 0.000 1.495 87 H CA -0.240 55.934 56.048 0.209 0.000 1.453 87 H CB 0.890 30.707 29.762 0.092 0.000 1.707 87 H HN 0.682 nan 8.280 nan 0.000 0.655 88 H N -3.656 115.603 119.070 0.316 0.000 3.003 88 H HA 0.394 4.950 4.556 -0.000 0.000 0.327 88 H C -0.943 174.509 175.328 0.207 0.000 1.353 88 H CA -0.877 55.344 56.048 0.289 0.000 1.142 88 H CB 0.255 30.230 29.762 0.355 0.000 1.864 88 H HN 0.682 nan 8.280 nan 0.000 0.529 89 T N -1.114 113.533 114.554 0.156 0.000 2.899 89 T HA 0.246 4.596 4.350 -0.000 0.000 0.295 89 T C 0.260 175.025 174.700 0.108 0.000 1.033 89 T CA 0.249 62.389 62.100 0.066 0.000 1.084 89 T CB 0.576 69.479 68.868 0.059 0.000 0.979 89 T HN 1.003 nan 8.240 nan 0.000 0.532 90 D N -0.460 119.966 120.400 0.043 0.000 2.723 90 D HA -0.185 4.454 4.640 -0.000 0.000 0.236 90 D C -0.100 176.250 176.300 0.083 0.000 1.138 90 D CA 0.436 54.478 54.000 0.070 0.000 0.676 90 D CB -1.461 39.406 40.800 0.111 0.000 1.069 90 D HN 0.887 nan 8.370 nan 0.000 0.430 91 C N -0.323 118.903 119.300 -0.122 0.000 2.601 91 C HA 0.663 5.123 4.460 -0.000 0.000 0.409 91 C C 2.399 177.370 174.990 -0.032 0.000 1.293 91 C CA 0.263 59.184 59.018 -0.160 0.000 2.101 91 C CB 0.118 27.605 27.740 -0.421 0.000 2.639 91 C HN 0.586 nan 8.230 nan 0.000 0.592 92 G N 4.626 113.457 108.800 0.052 0.000 2.432 92 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.219 92 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.219 92 G C 1.308 176.253 174.900 0.075 0.000 1.135 92 G CA 0.616 45.760 45.100 0.073 0.000 0.767 92 G HN 0.740 nan 8.290 nan 0.000 0.550 93 M N 0.376 119.912 119.600 -0.107 0.000 2.358 93 M HA 0.121 4.601 4.480 -0.000 0.000 0.264 93 M C 2.259 178.185 176.300 -0.623 0.000 1.064 93 M CA 0.585 55.625 55.300 -0.432 0.000 1.093 93 M CB -0.898 31.194 32.600 -0.846 0.000 1.401 93 M HN 0.205 nan 8.290 nan 0.000 0.440 94 L N -0.184 120.811 121.223 -0.380 0.000 2.478 94 L HA -0.063 4.277 4.340 -0.000 0.000 0.223 94 L C 2.089 178.869 176.870 -0.150 0.000 1.140 94 L CA 1.297 55.981 54.840 -0.260 0.000 0.842 94 L CB -0.922 41.056 42.059 -0.135 0.000 0.953 94 L HN 0.421 nan 8.230 nan 0.000 0.452 95 T N -2.642 111.880 114.554 -0.053 0.000 3.081 95 T HA 0.080 4.430 4.350 -0.000 0.000 0.250 95 T C 0.215 175.016 174.700 0.168 0.000 1.100 95 T CA -0.306 61.836 62.100 0.071 0.000 1.038 95 T CB -0.089 68.850 68.868 0.119 0.000 0.962 95 T HN 0.159 nan 8.240 nan 0.000 0.516 96 F N 0.286 120.197 119.950 -0.064 0.000 2.662 96 F HA 0.775 5.302 4.527 -0.000 0.000 0.312 96 F C -0.656 175.125 175.800 -0.030 0.000 1.113 96 F CA -1.150 56.834 58.000 -0.026 0.000 0.951 96 F CB 1.209 40.199 39.000 -0.017 0.000 1.344 96 F HN 0.042 nan 8.300 nan 0.000 0.462 97 T N -1.634 112.959 114.554 0.064 0.000 2.940 97 T HA 0.355 4.705 4.350 -0.000 0.000 0.288 97 T C 0.011 174.814 174.700 0.173 0.000 1.033 97 T CA -0.403 61.673 62.100 -0.040 0.000 1.033 97 T CB 1.651 70.529 68.868 0.017 0.000 1.079 97 T HN 0.593 nan 8.240 nan 0.000 0.496 98 D N 0.851 121.308 120.400 0.094 0.000 2.097 98 D HA -0.067 4.573 4.640 -0.000 0.000 0.195 98 D C 1.611 178.061 176.300 0.250 0.000 0.989 98 D CA 1.279 55.416 54.000 0.228 0.000 0.827 98 D CB -0.149 40.733 40.800 0.137 0.000 0.966 98 D HN 0.638 nan 8.370 nan 0.000 0.456 99 D N 0.599 121.090 120.400 0.151 0.000 2.104 99 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 99 D C 1.539 177.916 176.300 0.127 0.000 0.994 99 D CA 0.951 55.018 54.000 0.112 0.000 0.830 99 D CB -0.272 40.569 40.800 0.069 0.000 0.959 99 D HN 0.194 nan 8.370 nan 0.000 0.452 100 D N -0.324 120.174 120.400 0.162 0.000 2.117 100 D HA -0.126 4.513 4.640 -0.000 0.000 0.197 100 D C 1.847 178.261 176.300 0.189 0.000 0.987 100 D CA 0.347 54.440 54.000 0.154 0.000 0.829 100 D CB -0.479 40.423 40.800 0.169 0.000 0.961 100 D HN 0.161 nan 8.370 nan 0.000 0.460 101 F N 1.848 121.882 119.950 0.140 0.000 2.102 101 F HA -0.126 4.400 4.527 -0.000 0.000 0.298 101 F C 2.086 177.913 175.800 0.044 0.000 1.105 101 F CA 1.368 59.428 58.000 0.100 0.000 1.239 101 F CB 0.082 39.200 39.000 0.196 0.000 0.991 101 F HN -0.198 nan 8.300 nan 0.000 0.474 102 K N -0.259 120.207 120.400 0.109 0.000 2.057 102 K HA -0.182 4.138 4.320 -0.000 0.000 0.206 102 K C 2.343 178.880 176.600 -0.105 0.000 1.050 102 K CA 1.239 57.490 56.287 -0.060 0.000 0.935 102 K CB -0.270 32.224 32.500 -0.010 0.000 0.715 102 K HN 0.213 nan 8.250 nan 0.000 0.439 103 R N 0.632 121.107 120.500 -0.042 0.000 2.083 103 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 103 R C 2.250 178.502 176.300 -0.080 0.000 1.137 103 R CA 1.528 57.600 56.100 -0.046 0.000 0.951 103 R CB -0.223 30.073 30.300 -0.008 0.000 0.851 103 R HN 0.190 nan 8.270 nan 0.000 0.434 104 A N 0.783 123.543 122.820 -0.100 0.000 1.902 104 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 104 A C 2.132 179.608 177.584 -0.180 0.000 1.181 104 A CA 1.310 53.272 52.037 -0.126 0.000 0.623 104 A CB -0.491 18.431 19.000 -0.129 0.000 0.818 104 A HN 0.323 nan 8.150 nan 0.000 0.443 105 I N -0.731 119.673 120.570 -0.277 0.000 2.179 105 I HA -0.301 3.868 4.170 -0.000 0.000 0.242 105 I C 2.847 178.864 176.117 -0.168 0.000 1.088 105 I CA 1.918 63.057 61.300 -0.267 0.000 1.357 105 I CB -0.423 37.357 38.000 -0.367 0.000 1.051 105 I HN 0.558 nan 8.210 nan 0.000 0.409 106 Q N 0.917 120.628 119.800 -0.148 0.000 2.079 106 Q HA -0.246 4.094 4.340 -0.000 0.000 0.200 106 Q C 1.739 177.691 176.000 -0.080 0.000 0.974 106 Q CA 1.822 57.562 55.803 -0.106 0.000 0.840 106 Q CB 0.063 28.746 28.738 -0.092 0.000 0.898 106 Q HN 0.391 nan 8.270 nan 0.000 0.430 107 D N 0.351 120.705 120.400 -0.076 0.000 2.133 107 D HA -0.216 4.424 4.640 -0.000 0.000 0.195 107 D C 1.603 177.870 176.300 -0.055 0.000 0.997 107 D CA 1.557 55.522 54.000 -0.057 0.000 0.840 107 D CB -0.071 40.698 40.800 -0.052 0.000 0.947 107 D HN 0.495 nan 8.370 nan 0.000 0.452 108 E N -0.516 119.643 120.200 -0.068 0.000 2.140 108 E HA -0.080 4.269 4.350 -0.000 0.000 0.191 108 E C 1.689 178.257 176.600 -0.053 0.000 0.973 108 E CA 1.268 57.633 56.400 -0.058 0.000 0.829 108 E CB 0.225 29.885 29.700 -0.067 0.000 0.781 108 E HN 0.325 nan 8.360 nan 0.000 0.466 109 T N -3.733 110.783 114.554 -0.063 0.000 3.037 109 T HA 0.274 4.624 4.350 -0.000 0.000 0.251 109 T C 1.509 176.182 174.700 -0.046 0.000 1.079 109 T CA 0.780 62.849 62.100 -0.051 0.000 1.067 109 T CB 0.615 69.450 68.868 -0.055 0.000 0.948 109 T HN 0.312 nan 8.240 nan 0.000 0.496 110 G N 1.316 110.085 108.800 -0.052 0.000 2.179 110 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.260 110 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.260 110 G C -0.045 174.823 174.900 -0.053 0.000 0.977 110 G CA 0.256 45.328 45.100 -0.046 0.000 0.641 110 G HN 0.674 nan 8.290 nan 0.000 0.533 111 I N 0.053 120.583 120.570 -0.068 0.000 2.545 111 I HA 0.486 4.655 4.170 -0.000 0.000 0.292 111 I C 0.339 176.385 176.117 -0.119 0.000 1.040 111 I CA -1.087 60.164 61.300 -0.080 0.000 1.068 111 I CB 2.058 40.017 38.000 -0.068 0.000 1.251 111 I HN 0.128 nan 8.210 nan 0.000 0.424 112 R N 6.461 126.882 120.500 -0.131 0.000 2.265 112 R HA 0.509 4.849 4.340 -0.000 0.000 0.319 112 R C -2.514 173.627 176.300 -0.264 0.000 1.006 112 R CA -1.360 54.631 56.100 -0.181 0.000 0.880 112 R CB 0.991 31.210 30.300 -0.136 0.000 1.077 112 R HN 0.259 nan 8.270 nan 0.000 0.454 113 P HA -0.017 nan 4.420 nan 0.000 0.266 113 P C 0.384 177.326 177.300 -0.597 0.000 1.195 113 P CA -0.006 62.630 63.100 -0.775 0.000 0.768 113 P CB 0.967 31.709 31.700 -1.597 0.000 0.838 114 T N -1.389 112.868 114.554 -0.494 0.000 2.942 114 T HA -0.030 4.320 4.350 -0.000 0.000 0.265 114 T C 0.708 175.331 174.700 -0.129 0.000 1.062 114 T CA 0.042 62.013 62.100 -0.214 0.000 1.139 114 T CB -0.474 68.361 68.868 -0.056 0.000 0.883 114 T HN 0.483 nan 8.240 nan 0.000 0.468 115 W N 1.742 123.080 121.300 0.064 0.000 2.150 115 W HA 0.656 5.316 4.660 -0.000 0.000 0.341 115 W C 0.136 176.711 176.519 0.095 0.000 1.276 115 W CA -1.356 56.034 57.345 0.074 0.000 1.238 115 W CB 0.163 29.669 29.460 0.076 0.000 1.128 115 W HN 0.055 nan 8.180 nan 0.000 0.581 116 S N 2.159 118.100 115.700 0.401 0.000 2.499 116 S HA 0.212 4.681 4.470 -0.000 0.000 0.275 116 S C -1.247 173.640 174.600 0.478 0.000 1.257 116 S CA -1.186 57.206 58.200 0.321 0.000 1.050 116 S CB 0.965 64.289 63.200 0.208 0.000 0.937 116 S HN 0.212 nan 8.310 nan 0.000 0.490 117 P HA -0.025 nan 4.420 nan 0.000 0.222 117 P C -0.100 177.354 177.300 0.257 0.000 1.147 117 P CA 0.621 64.011 63.100 0.485 0.000 0.790 117 P CB -0.018 31.996 31.700 0.523 0.000 0.780 118 E N -1.336 118.974 120.200 0.183 0.000 2.694 118 E HA -0.145 4.205 4.350 -0.000 0.000 0.272 118 E C -0.003 176.613 176.600 0.027 0.000 1.040 118 E CA 0.686 57.159 56.400 0.122 0.000 0.809 118 E CB -2.188 27.599 29.700 0.145 0.000 1.389 118 E HN 0.478 nan 8.360 nan 0.000 0.413 119 S N 0.203 115.792 115.700 -0.186 0.000 2.584 119 S HA 0.403 4.873 4.470 -0.000 0.000 0.270 119 S C -0.026 174.436 174.600 -0.231 0.000 1.346 119 S CA 0.003 57.876 58.200 -0.544 0.000 1.018 119 S CB 0.663 63.191 63.200 -1.120 0.000 0.899 119 S HN 0.347 nan 8.310 nan 0.000 0.542 120 Y N -1.846 118.318 120.300 -0.226 0.000 2.571 120 Y HA 0.672 5.222 4.550 -0.000 0.000 0.341 120 Y C -2.748 173.079 175.900 -0.121 0.000 1.076 120 Y CA -2.507 55.519 58.100 -0.124 0.000 1.029 120 Y CB 0.902 39.330 38.460 -0.053 0.000 1.308 120 Y HN 0.419 nan 8.280 nan 0.000 0.461 121 P HA 0.109 nan 4.420 nan 0.000 0.257 121 P C -0.657 176.694 177.300 0.085 0.000 1.241 121 P CA 0.810 63.928 63.100 0.030 0.000 0.816 121 P CB 0.970 32.677 31.700 0.013 0.000 1.150 122 D N -0.354 120.161 120.400 0.191 0.000 2.478 122 D HA 0.374 5.014 4.640 -0.000 0.000 0.240 122 D C 0.746 177.138 176.300 0.153 0.000 1.364 122 D CA -0.583 53.491 54.000 0.122 0.000 0.987 122 D CB 1.583 42.411 40.800 0.046 0.000 1.328 122 D HN -0.163 nan 8.370 nan 0.000 0.584 123 A N 2.928 125.857 122.820 0.181 0.000 1.902 123 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 123 A C 2.063 179.630 177.584 -0.028 0.000 1.181 123 A CA 1.627 53.783 52.037 0.199 0.000 0.623 123 A CB -0.357 18.770 19.000 0.212 0.000 0.818 123 A HN 0.459 nan 8.150 nan 0.000 0.443 124 V N -0.064 119.830 119.914 -0.032 0.000 2.261 124 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 124 V C 2.602 178.608 176.094 -0.147 0.000 1.047 124 V CA 2.428 64.674 62.300 -0.090 0.000 1.015 124 V CB -0.724 31.069 31.823 -0.049 0.000 0.642 124 V HN 0.665 nan 8.190 nan 0.000 0.446 125 E N 0.323 120.456 120.200 -0.111 0.000 2.150 125 E HA -0.229 4.120 4.350 -0.000 0.000 0.193 125 E C 1.764 178.245 176.600 -0.198 0.000 0.985 125 E CA 1.455 57.780 56.400 -0.124 0.000 0.814 125 E CB -0.344 29.313 29.700 -0.073 0.000 0.752 125 E HN 0.675 nan 8.360 nan 0.000 0.466 126 D N -1.450 118.779 120.400 -0.284 0.000 2.224 126 D HA -0.073 4.566 4.640 -0.000 0.000 0.205 126 D C 1.706 177.677 176.300 -0.548 0.000 0.965 126 D CA 0.748 54.483 54.000 -0.443 0.000 0.852 126 D CB 0.254 40.539 40.800 -0.859 0.000 0.947 126 D HN 0.065 nan 8.370 nan 0.000 0.494 127 V N 0.663 120.158 119.914 -0.699 0.000 2.287 127 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 127 V C 2.449 178.335 176.094 -0.346 0.000 1.053 127 V CA 1.843 63.750 62.300 -0.656 0.000 1.027 127 V CB -0.453 31.064 31.823 -0.510 0.000 0.646 127 V HN 0.249 nan 8.190 nan 0.000 0.447 128 R N -0.562 119.780 120.500 -0.262 0.000 2.073 128 R HA -0.186 4.154 4.340 -0.000 0.000 0.234 128 R C 2.444 178.653 176.300 -0.152 0.000 1.134 128 R CA 1.444 57.436 56.100 -0.179 0.000 0.952 128 R CB -0.484 29.733 30.300 -0.138 0.000 0.850 128 R HN 0.470 nan 8.270 nan 0.000 0.433 129 Q N 0.746 120.449 119.800 -0.161 0.000 2.096 129 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 129 Q C 1.999 177.935 176.000 -0.106 0.000 0.982 129 Q CA 1.890 57.621 55.803 -0.121 0.000 0.850 129 Q CB 0.034 28.699 28.738 -0.122 0.000 0.901 129 Q HN 0.249 nan 8.270 nan 0.000 0.422 130 S N 0.750 116.368 115.700 -0.138 0.000 2.368 130 S HA -0.074 4.396 4.470 -0.000 0.000 0.224 130 S C 2.087 176.640 174.600 -0.078 0.000 1.029 130 S CA 0.842 58.993 58.200 -0.082 0.000 0.988 130 S CB -0.193 62.973 63.200 -0.056 0.000 0.838 130 S HN 0.326 nan 8.310 nan 0.000 0.462 131 L N 0.777 121.931 121.223 -0.115 0.000 2.046 131 L HA -0.071 4.269 4.340 -0.000 0.000 0.208 131 L C 2.693 179.514 176.870 -0.083 0.000 1.077 131 L CA 1.090 55.864 54.840 -0.110 0.000 0.747 131 L CB -0.356 41.623 42.059 -0.135 0.000 0.896 131 L HN 0.161 nan 8.230 nan 0.000 0.432 132 R N 0.468 120.923 120.500 -0.074 0.000 2.081 132 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 132 R C 2.349 178.629 176.300 -0.034 0.000 1.131 132 R CA 1.432 57.501 56.100 -0.051 0.000 0.960 132 R CB -0.269 30.000 30.300 -0.051 0.000 0.856 132 R HN 0.171 nan 8.270 nan 0.000 0.436 133 R N -0.308 120.173 120.500 -0.031 0.000 2.083 133 R HA -0.121 4.219 4.340 -0.000 0.000 0.237 133 R C 2.305 178.604 176.300 -0.001 0.000 1.137 133 R CA 2.046 58.140 56.100 -0.010 0.000 0.951 133 R CB -0.514 29.786 30.300 -0.001 0.000 0.851 133 R HN 0.271 nan 8.270 nan 0.000 0.434 134 I N 0.182 120.745 120.570 -0.012 0.000 2.202 134 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 134 I C 2.347 178.480 176.117 0.027 0.000 1.091 134 I CA 1.185 62.484 61.300 -0.002 0.000 1.368 134 I CB -0.220 37.746 38.000 -0.056 0.000 1.058 134 I HN 0.114 nan 8.210 nan 0.000 0.410 135 E N 0.579 120.781 120.200 0.004 0.000 2.118 135 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 135 E C 1.964 178.585 176.600 0.034 0.000 0.992 135 E CA 1.709 58.138 56.400 0.048 0.000 0.804 135 E CB -0.058 29.650 29.700 0.012 0.000 0.741 135 E HN 0.482 nan 8.360 nan 0.000 0.458 136 V N -1.127 118.788 119.914 0.001 0.000 3.608 136 V HA 0.135 4.255 4.120 -0.000 0.000 0.269 136 V C 0.748 176.811 176.094 -0.051 0.000 1.245 136 V CA 0.077 62.364 62.300 -0.022 0.000 1.138 136 V CB -0.419 31.389 31.823 -0.025 0.000 0.841 136 V HN 0.107 nan 8.190 nan 0.000 0.451 137 N N 2.544 121.221 118.700 -0.037 0.000 2.470 137 N HA 0.215 4.954 4.740 -0.000 0.000 0.268 137 N C -1.462 173.935 175.510 -0.188 0.000 1.136 137 N CA -1.095 51.901 53.050 -0.091 0.000 0.961 137 N CB 1.983 40.469 38.487 -0.001 0.000 1.067 137 N HN 0.214 nan 8.380 nan 0.000 0.468 138 P HA -0.023 nan 4.420 nan 0.000 0.230 138 P C 0.385 177.406 177.300 -0.464 0.000 1.158 138 P CA 1.041 63.819 63.100 -0.536 0.000 0.769 138 P CB -0.014 31.205 31.700 -0.802 0.000 0.807 139 F N -1.419 118.550 119.950 0.031 0.000 2.678 139 F HA 0.166 4.693 4.527 -0.000 0.000 0.305 139 F C 1.194 177.019 175.800 0.042 0.000 1.090 139 F CA -0.127 57.891 58.000 0.030 0.000 1.272 139 F CB 0.589 39.606 39.000 0.028 0.000 1.060 139 F HN -0.365 nan 8.300 nan 0.000 0.576 140 V N 0.600 120.615 119.914 0.169 0.000 2.711 140 V HA 0.028 4.148 4.120 -0.000 0.000 0.335 140 V C 1.010 177.204 176.094 0.167 0.000 1.235 140 V CA 0.280 62.684 62.300 0.173 0.000 1.250 140 V CB 0.040 31.969 31.823 0.178 0.000 1.469 140 V HN 0.360 nan 8.190 nan 0.000 0.646 141 T N -3.669 110.913 114.554 0.047 0.000 3.086 141 T HA 0.109 4.459 4.350 -0.000 0.000 0.250 141 T C 1.404 175.947 174.700 -0.261 0.000 1.074 141 T CA 0.095 62.127 62.100 -0.113 0.000 0.988 141 T CB -0.018 68.798 68.868 -0.087 0.000 0.988 141 T HN 0.395 nan 8.240 nan 0.000 0.530 142 K N 1.423 121.764 120.400 -0.099 0.000 2.365 142 K HA -0.007 4.312 4.320 -0.000 0.000 0.199 142 K C 0.910 177.450 176.600 -0.099 0.000 1.045 142 K CA 0.217 56.457 56.287 -0.078 0.000 0.962 142 K CB -0.224 32.282 32.500 0.010 0.000 0.759 142 K HN 0.753 nan 8.250 nan 0.000 0.469 143 H N 0.339 119.428 119.070 0.031 0.000 2.972 143 H HA -0.015 4.541 4.556 -0.000 0.000 0.343 143 H C 0.615 175.955 175.328 0.020 0.000 1.054 143 H CA 0.979 57.045 56.048 0.030 0.000 1.412 143 H CB 0.660 30.442 29.762 0.034 0.000 1.385 143 H HN -0.003 nan 8.280 nan 0.000 0.600 144 T N -0.322 114.312 114.554 0.133 0.000 3.014 144 T HA 0.126 4.476 4.350 -0.000 0.000 0.250 144 T C 0.642 175.415 174.700 0.123 0.000 1.060 144 T CA 0.018 62.171 62.100 0.087 0.000 1.040 144 T CB 0.320 69.215 68.868 0.044 0.000 0.971 144 T HN 0.474 nan 8.240 nan 0.000 0.497 145 S N 0.511 116.303 115.700 0.153 0.000 2.575 145 S HA 0.692 5.162 4.470 -0.000 0.000 0.278 145 S C -1.976 172.665 174.600 0.069 0.000 1.139 145 S CA -0.835 57.430 58.200 0.108 0.000 0.954 145 S CB 1.472 64.723 63.200 0.086 0.000 1.054 145 S HN 0.431 nan 8.310 nan 0.000 0.483 146 L N 5.702 126.923 121.223 -0.004 0.000 2.457 146 L HA 0.692 5.032 4.340 -0.000 0.000 0.266 146 L C -1.062 175.757 176.870 -0.085 0.000 0.979 146 L CA -0.003 54.764 54.840 -0.121 0.000 0.857 146 L CB 1.190 43.027 42.059 -0.370 0.000 1.213 146 L HN 0.751 nan 8.230 nan 0.000 0.418 147 R N 2.938 123.412 120.500 -0.043 0.000 2.744 147 R HA 0.887 5.227 4.340 -0.000 0.000 0.279 147 R C -0.608 175.557 176.300 -0.226 0.000 0.977 147 R CA -0.894 55.119 56.100 -0.145 0.000 0.906 147 R CB 2.324 32.606 30.300 -0.031 0.000 1.197 147 R HN 0.782 nan 8.270 nan 0.000 0.463 148 G N 1.468 109.938 108.800 -0.551 0.000 2.482 148 G HA2 0.751 4.711 3.960 -0.000 0.000 0.317 148 G HA3 0.751 4.711 3.960 -0.000 0.000 0.317 148 G C -1.358 173.083 174.900 -0.765 0.000 1.241 148 G CA -0.363 44.490 45.100 -0.411 0.000 0.967 148 G HN 0.303 nan 8.290 nan 0.000 0.482 149 F N -0.149 119.813 119.950 0.021 0.000 2.613 149 F HA 0.550 5.076 4.527 -0.000 0.000 0.310 149 F C -0.210 175.652 175.800 0.103 0.000 1.085 149 F CA -0.989 57.044 58.000 0.056 0.000 0.945 149 F CB 2.640 41.690 39.000 0.082 0.000 1.298 149 F HN 0.310 nan 8.300 nan 0.000 0.455 150 V N 2.557 122.640 119.914 0.282 0.000 2.384 150 V HA 0.282 4.402 4.120 -0.000 0.000 0.287 150 V C -0.791 175.491 176.094 0.313 0.000 1.020 150 V CA -0.780 61.683 62.300 0.272 0.000 0.850 150 V CB 1.424 33.339 31.823 0.154 0.000 0.987 150 V HN 0.580 nan 8.190 nan 0.000 0.436 151 F N 4.399 124.475 119.950 0.209 0.000 2.424 151 F HA 0.381 4.907 4.527 -0.000 0.000 0.356 151 F C 0.449 176.344 175.800 0.159 0.000 1.110 151 F CA -0.484 57.614 58.000 0.163 0.000 1.161 151 F CB 0.737 39.827 39.000 0.151 0.000 1.115 151 F HN 0.532 nan 8.300 nan 0.000 0.507 152 D N 5.807 125.915 120.400 -0.487 0.000 2.339 152 D HA 0.064 4.704 4.640 -0.000 0.000 0.241 152 D C 1.210 177.091 176.300 -0.698 0.000 1.183 152 D CA -0.025 53.736 54.000 -0.398 0.000 0.859 152 D CB 1.309 41.968 40.800 -0.235 0.000 1.067 152 D HN 0.513 nan 8.370 nan 0.000 0.484 153 V N 2.609 122.331 119.914 -0.319 0.000 3.078 153 V HA 0.001 4.120 4.120 -0.000 0.000 0.265 153 V C 1.647 177.676 176.094 -0.108 0.000 1.122 153 V CA 1.445 63.654 62.300 -0.151 0.000 1.141 153 V CB -0.564 31.332 31.823 0.122 0.000 0.735 153 V HN 0.474 nan 8.190 nan 0.000 0.498 154 A N 1.444 124.188 122.820 -0.126 0.000 1.997 154 A HA 0.087 4.407 4.320 -0.000 0.000 0.212 154 A C 2.325 179.855 177.584 -0.091 0.000 1.178 154 A CA 1.535 53.528 52.037 -0.074 0.000 0.698 154 A CB -0.390 18.582 19.000 -0.047 0.000 0.842 154 A HN 0.718 nan 8.150 nan 0.000 0.458 155 T N -6.020 108.440 114.554 -0.156 0.000 2.969 155 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 155 T C 1.412 176.026 174.700 -0.143 0.000 1.021 155 T CA 1.176 63.204 62.100 -0.120 0.000 1.003 155 T CB 0.313 69.121 68.868 -0.101 0.000 1.040 155 T HN 1.644 nan 8.240 nan 0.000 0.492 156 G N 1.830 110.438 108.800 -0.321 0.000 2.148 156 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 156 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 156 G C -0.131 174.696 174.900 -0.121 0.000 0.981 156 G CA 0.237 45.184 45.100 -0.254 0.000 0.670 156 G HN 0.691 nan 8.290 nan 0.000 0.528 157 K N -0.243 120.033 120.400 -0.207 0.000 2.110 157 K HA 0.680 5.000 4.320 -0.000 0.000 0.263 157 K C 0.296 176.904 176.600 0.012 0.000 0.975 157 K CA -0.720 55.542 56.287 -0.042 0.000 0.895 157 K CB 1.584 34.062 32.500 -0.037 0.000 1.060 157 K HN 0.145 nan 8.250 nan 0.000 0.448 158 L N 2.294 123.580 121.223 0.104 0.000 2.307 158 L HA 0.265 4.605 4.340 -0.000 0.000 0.282 158 L C -0.081 176.902 176.870 0.187 0.000 1.051 158 L CA -0.725 54.219 54.840 0.174 0.000 0.804 158 L CB 0.902 43.013 42.059 0.085 0.000 1.197 158 L HN 0.549 nan 8.230 nan 0.000 0.431 159 N N 2.421 121.259 118.700 0.230 0.000 2.407 159 N HA 0.139 4.879 4.740 -0.000 0.000 0.277 159 N C -0.766 174.884 175.510 0.233 0.000 0.995 159 N CA -0.482 52.679 53.050 0.185 0.000 0.903 159 N CB 1.497 40.040 38.487 0.094 0.000 1.218 159 N HN 0.554 nan 8.380 nan 0.000 0.487 160 E N 1.986 122.305 120.200 0.198 0.000 2.373 160 E HA 0.229 4.579 4.350 -0.000 0.000 0.267 160 E C -0.850 175.649 176.600 -0.168 0.000 1.032 160 E CA -0.417 55.919 56.400 -0.108 0.000 0.889 160 E CB 0.735 30.351 29.700 -0.139 0.000 0.984 160 E HN 0.247 nan 8.360 nan 0.000 0.425 161 V N 4.037 123.770 119.914 -0.302 0.000 2.398 161 V HA 0.198 4.318 4.120 -0.000 0.000 0.286 161 V C 0.139 176.098 176.094 -0.225 0.000 1.026 161 V CA -0.686 61.486 62.300 -0.214 0.000 0.868 161 V CB 1.709 33.410 31.823 -0.204 0.000 0.982 161 V HN 0.728 nan 8.190 nan 0.000 0.443 162 T N 7.597 122.059 114.554 -0.153 0.000 2.845 162 T HA 0.419 4.769 4.350 -0.000 0.000 0.288 162 T C -2.109 172.524 174.700 -0.113 0.000 0.980 162 T CA -0.699 61.325 62.100 -0.126 0.000 1.071 162 T CB 1.532 70.348 68.868 -0.086 0.000 0.941 162 T HN 0.502 nan 8.240 nan 0.000 0.487 163 P HA 0.000 nan 4.420 nan 0.000 0.216 163 P CA 0.000 63.047 63.100 -0.088 0.000 0.800 163 P CB 0.000 31.652 31.700 -0.080 0.000 0.726