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 1veq_1_E DATA FIRST_RESID 3 DATA SEQUENCE SFTIPGLSDK KASDVADLLQ KQLSTYNDLH LTLKHVHWNV VGPNFIGVHE DATA SEQUENCE MIDPQVELVR GYADEVAERI ATLGKSPKGT PGAIIKDRTW DDYSVERDTV DATA SEQUENCE QAHLAALDLV YNGVIEDTRK SIEKLEDLDL VSQDLLIAHA GELEKFQWFV DATA SEQUENCE RAHLESAG 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.568 174.600 -0.054 0.000 1.055 3 S CA 0.000 58.138 58.200 -0.103 0.000 1.107 3 S CB 0.000 63.181 63.200 -0.032 0.000 0.593 4 F N 0.023 119.973 119.950 0.001 0.000 2.362 4 F HA 0.978 5.505 4.527 -0.000 0.000 0.340 4 F C 0.277 176.078 175.800 0.001 0.000 1.088 4 F CA -0.521 57.480 58.000 0.001 0.000 1.096 4 F CB 0.556 39.557 39.000 0.002 0.000 1.486 4 F HN 0.189 nan 8.300 nan 0.000 0.500 5 T N -0.178 114.630 114.554 0.422 0.000 2.886 5 T HA 0.360 4.710 4.350 -0.000 0.000 0.341 5 T C -1.473 173.352 174.700 0.208 0.000 1.839 5 T CA -0.821 61.428 62.100 0.248 0.000 1.052 5 T CB 0.479 69.391 68.868 0.073 0.000 1.715 5 T HN 0.651 nan 8.240 nan 0.000 0.504 6 I N 3.906 124.565 120.570 0.149 0.000 2.821 6 I HA 0.179 4.349 4.170 -0.000 0.000 0.294 6 I C -1.920 174.234 176.117 0.062 0.000 1.210 6 I CA -1.069 60.286 61.300 0.091 0.000 1.430 6 I CB 0.201 38.240 38.000 0.065 0.000 1.356 6 I HN 0.396 nan 8.210 nan 0.000 0.563 7 P HA 0.200 nan 4.420 nan 0.000 0.263 7 P C 0.679 177.993 177.300 0.025 0.000 1.345 7 P CA 0.472 63.591 63.100 0.033 0.000 1.119 7 P CB 0.200 31.913 31.700 0.022 0.000 1.363 8 G N 2.000 110.815 108.800 0.024 0.000 2.870 8 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.216 8 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.216 8 G C -0.438 174.472 174.900 0.016 0.000 0.973 8 G CA -0.521 44.589 45.100 0.017 0.000 0.807 8 G HN 0.390 nan 8.290 nan 0.000 0.573 9 L N 2.653 123.888 121.223 0.020 0.000 2.362 9 L HA 0.578 4.918 4.340 -0.000 0.000 0.275 9 L C 0.715 177.593 176.870 0.012 0.000 0.998 9 L CA -0.898 53.951 54.840 0.015 0.000 0.820 9 L CB 2.091 44.161 42.059 0.018 0.000 1.270 9 L HN 0.310 nan 8.230 nan 0.000 0.415 10 S N -0.227 115.477 115.700 0.006 0.000 2.533 10 S HA 0.034 4.504 4.470 -0.000 0.000 0.282 10 S C 0.475 175.074 174.600 -0.002 0.000 1.304 10 S CA -0.682 57.519 58.200 0.002 0.000 1.063 10 S CB 0.953 64.152 63.200 -0.001 0.000 0.881 10 S HN 0.610 nan 8.310 nan 0.000 0.493 11 D N 1.152 121.549 120.400 -0.004 0.000 2.362 11 D HA -0.128 4.512 4.640 -0.000 0.000 0.215 11 D C 1.672 177.960 176.300 -0.020 0.000 0.978 11 D CA 1.123 55.114 54.000 -0.014 0.000 0.921 11 D CB 0.114 40.904 40.800 -0.017 0.000 0.895 11 D HN 0.534 nan 8.370 nan 0.000 0.494 12 K N 0.935 121.326 120.400 -0.015 0.000 2.121 12 K HA 0.015 4.335 4.320 -0.000 0.000 0.203 12 K C 1.668 178.259 176.600 -0.016 0.000 1.041 12 K CA 0.677 56.954 56.287 -0.017 0.000 0.969 12 K CB 0.094 32.585 32.500 -0.014 0.000 0.799 12 K HN -0.025 nan 8.250 nan 0.000 0.456 13 K N 0.726 121.119 120.400 -0.012 0.000 2.063 13 K HA -0.114 4.206 4.320 -0.000 0.000 0.208 13 K C 2.216 178.808 176.600 -0.012 0.000 1.048 13 K CA 1.452 57.733 56.287 -0.011 0.000 0.928 13 K CB -0.206 32.290 32.500 -0.007 0.000 0.713 13 K HN 0.207 nan 8.250 nan 0.000 0.442 14 A N 0.912 123.726 122.820 -0.010 0.000 1.873 14 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 14 A C 2.237 179.809 177.584 -0.020 0.000 1.193 14 A CA 2.297 54.328 52.037 -0.010 0.000 0.629 14 A CB -0.939 18.056 19.000 -0.008 0.000 0.826 14 A HN 0.297 nan 8.150 nan 0.000 0.447 15 S N -0.798 114.885 115.700 -0.028 0.000 2.419 15 S HA -0.165 4.305 4.470 -0.000 0.000 0.233 15 S C 1.593 176.175 174.600 -0.030 0.000 1.016 15 S CA 1.602 59.782 58.200 -0.034 0.000 0.974 15 S CB -0.521 62.656 63.200 -0.038 0.000 0.786 15 S HN 0.544 nan 8.310 nan 0.000 0.492 16 D N 0.344 120.728 120.400 -0.026 0.000 2.183 16 D HA 0.005 4.645 4.640 -0.000 0.000 0.203 16 D C 1.935 178.218 176.300 -0.027 0.000 0.969 16 D CA 0.637 54.621 54.000 -0.026 0.000 0.842 16 D CB -0.171 40.615 40.800 -0.023 0.000 0.957 16 D HN 0.271 nan 8.370 nan 0.000 0.484 17 V N 1.029 120.930 119.914 -0.023 0.000 2.323 17 V HA -0.183 3.937 4.120 -0.000 0.000 0.244 17 V C 2.484 178.563 176.094 -0.025 0.000 1.041 17 V CA 1.580 63.866 62.300 -0.023 0.000 1.025 17 V CB -0.777 31.037 31.823 -0.015 0.000 0.656 17 V HN 0.162 nan 8.190 nan 0.000 0.451 18 A N 0.009 122.815 122.820 -0.023 0.000 1.859 18 A HA -0.349 3.971 4.320 -0.000 0.000 0.218 18 A C 2.079 179.644 177.584 -0.031 0.000 1.209 18 A CA 2.333 54.356 52.037 -0.024 0.000 0.639 18 A CB -0.979 18.005 19.000 -0.028 0.000 0.835 18 A HN 0.535 nan 8.150 nan 0.000 0.450 19 D N -0.459 119.920 120.400 -0.035 0.000 2.172 19 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 19 D C 1.916 178.187 176.300 -0.049 0.000 0.999 19 D CA 1.324 55.299 54.000 -0.042 0.000 0.856 19 D CB -0.193 40.583 40.800 -0.040 0.000 0.934 19 D HN 0.467 nan 8.370 nan 0.000 0.453 20 L N 0.221 121.417 121.223 -0.046 0.000 2.027 20 L HA -0.141 4.199 4.340 -0.000 0.000 0.206 20 L C 2.610 179.439 176.870 -0.067 0.000 1.074 20 L CA 0.622 55.429 54.840 -0.055 0.000 0.745 20 L CB -0.196 41.835 42.059 -0.048 0.000 0.898 20 L HN 0.049 nan 8.230 nan 0.000 0.433 21 L N -1.058 120.132 121.223 -0.055 0.000 2.027 21 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 21 L C 2.583 179.414 176.870 -0.064 0.000 1.074 21 L CA 0.936 55.742 54.840 -0.058 0.000 0.745 21 L CB -0.718 41.328 42.059 -0.022 0.000 0.898 21 L HN 0.283 nan 8.230 nan 0.000 0.433 22 Q N 1.086 120.859 119.800 -0.046 0.000 2.242 22 Q HA -0.281 4.059 4.340 -0.000 0.000 0.211 22 Q C 2.021 177.981 176.000 -0.068 0.000 0.992 22 Q CA 1.966 57.744 55.803 -0.042 0.000 0.889 22 Q CB -0.219 28.496 28.738 -0.038 0.000 0.913 22 Q HN 0.377 nan 8.270 nan 0.000 0.422 23 K N -0.961 119.385 120.400 -0.090 0.000 2.021 23 K HA -0.182 4.138 4.320 -0.000 0.000 0.205 23 K C 2.139 178.648 176.600 -0.150 0.000 1.047 23 K CA 1.211 57.429 56.287 -0.116 0.000 0.943 23 K CB -0.118 32.312 32.500 -0.116 0.000 0.725 23 K HN 0.158 nan 8.250 nan 0.000 0.439 24 Q N 1.334 121.020 119.800 -0.191 0.000 2.077 24 Q HA -0.197 4.143 4.340 -0.000 0.000 0.206 24 Q C 2.047 177.763 176.000 -0.474 0.000 0.989 24 Q CA 1.907 57.488 55.803 -0.370 0.000 0.853 24 Q CB -0.406 28.110 28.738 -0.370 0.000 0.907 24 Q HN 0.442 nan 8.270 nan 0.000 0.418 25 L N -0.528 120.559 121.223 -0.227 0.000 1.990 25 L HA -0.261 4.079 4.340 -0.000 0.000 0.213 25 L C 2.119 178.989 176.870 0.001 0.000 1.072 25 L CA 2.112 56.919 54.840 -0.055 0.000 0.755 25 L CB -0.503 41.574 42.059 0.029 0.000 0.889 25 L HN 0.189 nan 8.230 nan 0.000 0.432 26 S N -0.936 114.750 115.700 -0.023 0.000 2.399 26 S HA -0.183 4.287 4.470 -0.000 0.000 0.231 26 S C 1.761 176.404 174.600 0.073 0.000 1.022 26 S CA 1.638 59.848 58.200 0.016 0.000 0.983 26 S CB -0.460 62.722 63.200 -0.030 0.000 0.803 26 S HN 0.598 nan 8.310 nan 0.000 0.480 27 T N 1.192 115.766 114.554 0.034 0.000 2.708 27 T HA -0.098 4.252 4.350 -0.000 0.000 0.266 27 T C 1.444 176.270 174.700 0.210 0.000 1.037 27 T CA 1.322 63.544 62.100 0.203 0.000 1.146 27 T CB -0.501 68.425 68.868 0.097 0.000 0.865 27 T HN 0.533 nan 8.240 nan 0.000 0.435 28 Y N 1.741 122.114 120.300 0.120 0.000 2.114 28 Y HA -0.158 4.392 4.550 -0.000 0.000 0.284 28 Y C 2.867 178.815 175.900 0.081 0.000 1.143 28 Y CA 0.387 58.550 58.100 0.106 0.000 1.135 28 Y CB -0.277 38.279 38.460 0.161 0.000 0.980 28 Y HN 0.154 nan 8.280 nan 0.000 0.499 29 N N 0.558 119.399 118.700 0.236 0.000 2.137 29 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 29 N C 1.324 176.692 175.510 -0.237 0.000 1.017 29 N CA 1.912 54.943 53.050 -0.032 0.000 0.859 29 N CB -0.630 37.884 38.487 0.044 0.000 1.002 29 N HN 0.471 nan 8.380 nan 0.000 0.428 30 D N 0.333 120.725 120.400 -0.013 0.000 2.077 30 D HA -0.105 4.535 4.640 -0.000 0.000 0.196 30 D C 2.076 178.313 176.300 -0.106 0.000 0.986 30 D CA 0.471 54.470 54.000 -0.003 0.000 0.829 30 D CB -0.188 40.744 40.800 0.220 0.000 0.983 30 D HN 0.027 nan 8.370 nan 0.000 0.453 31 L N 0.766 121.951 121.223 -0.063 0.000 1.965 31 L HA -0.281 4.059 4.340 -0.000 0.000 0.226 31 L C 2.388 179.201 176.870 -0.095 0.000 1.083 31 L CA 2.897 57.670 54.840 -0.111 0.000 0.790 31 L CB -1.556 40.461 42.059 -0.069 0.000 0.898 31 L HN 0.454 nan 8.230 nan 0.000 0.439 32 H N -1.495 117.538 119.070 -0.062 0.000 2.422 32 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 32 H C 1.975 177.240 175.328 -0.106 0.000 1.098 32 H CA 2.082 58.066 56.048 -0.107 0.000 1.315 32 H CB -0.805 28.900 29.762 -0.095 0.000 1.382 32 H HN 0.468 nan 8.280 nan 0.000 0.523 33 L N -0.084 120.904 121.223 -0.392 0.000 2.109 33 L HA -0.098 4.242 4.340 -0.000 0.000 0.207 33 L C 2.185 178.999 176.870 -0.093 0.000 1.086 33 L CA 1.544 56.267 54.840 -0.194 0.000 0.760 33 L CB -0.292 41.629 42.059 -0.230 0.000 0.910 33 L HN 0.426 nan 8.230 nan 0.000 0.437 34 T N -0.086 114.388 114.554 -0.134 0.000 2.812 34 T HA -0.119 4.231 4.350 -0.000 0.000 0.264 34 T C 1.952 176.533 174.700 -0.198 0.000 1.042 34 T CA 0.642 62.651 62.100 -0.151 0.000 1.140 34 T CB -0.033 68.704 68.868 -0.217 0.000 0.870 34 T HN 0.041 nan 8.240 nan 0.000 0.445 35 L N 1.116 122.226 121.223 -0.189 0.000 1.990 35 L HA -0.108 4.232 4.340 -0.000 0.000 0.213 35 L C 2.478 179.178 176.870 -0.284 0.000 1.072 35 L CA 1.901 56.618 54.840 -0.206 0.000 0.755 35 L CB -1.052 40.897 42.059 -0.184 0.000 0.889 35 L HN 0.184 nan 8.230 nan 0.000 0.432 36 K N -1.119 119.067 120.400 -0.356 0.000 2.147 36 K HA -0.218 4.102 4.320 -0.000 0.000 0.205 36 K C 2.143 178.195 176.600 -0.913 0.000 1.049 36 K CA 1.066 56.919 56.287 -0.722 0.000 0.936 36 K CB -0.244 31.807 32.500 -0.748 0.000 0.722 36 K HN 0.326 nan 8.250 nan 0.000 0.446 37 H N -0.382 118.424 119.070 -0.440 0.000 2.290 37 H HA -0.111 4.445 4.556 -0.000 0.000 0.298 37 H C 1.796 177.103 175.328 -0.035 0.000 1.087 37 H CA 2.173 58.209 56.048 -0.021 0.000 1.291 37 H CB -0.316 29.487 29.762 0.068 0.000 1.369 37 H HN 0.057 nan 8.280 nan 0.000 0.492 38 V N -0.455 119.316 119.914 -0.239 0.000 2.548 38 V HA -0.160 3.960 4.120 -0.000 0.000 0.249 38 V C 2.310 178.260 176.094 -0.240 0.000 1.055 38 V CA 2.383 64.441 62.300 -0.402 0.000 1.065 38 V CB -0.899 30.662 31.823 -0.437 0.000 0.681 38 V HN 0.630 nan 8.190 nan 0.000 0.462 39 H N -0.794 118.067 119.070 -0.349 0.000 2.466 39 H HA -0.191 4.365 4.556 -0.000 0.000 0.297 39 H C 1.773 177.109 175.328 0.013 0.000 1.113 39 H CA 2.708 58.589 56.048 -0.278 0.000 1.273 39 H CB -0.187 29.237 29.762 -0.564 0.000 1.371 39 H HN 0.651 nan 8.280 nan 0.000 0.528 40 W N -0.128 121.160 121.300 -0.020 0.000 2.630 40 W HA 0.161 4.821 4.660 -0.000 0.000 0.275 40 W C 1.034 177.491 176.519 -0.103 0.000 1.192 40 W CA 0.069 57.372 57.345 -0.070 0.000 1.410 40 W CB -0.452 28.976 29.460 -0.052 0.000 1.075 40 W HN 0.233 nan 8.180 nan 0.000 0.581 41 N N 0.852 119.590 118.700 0.063 0.000 2.313 41 N HA 0.060 4.800 4.740 -0.000 0.000 0.207 41 N C 0.021 175.583 175.510 0.087 0.000 1.141 41 N CA 0.276 53.345 53.050 0.031 0.000 0.830 41 N CB 0.813 39.306 38.487 0.010 0.000 1.008 41 N HN -0.191 nan 8.380 nan 0.000 0.481 42 V N 1.443 121.392 119.914 0.058 0.000 2.607 42 V HA 0.387 4.507 4.120 -0.000 0.000 0.289 42 V C 0.440 176.598 176.094 0.107 0.000 1.053 42 V CA -0.627 61.786 62.300 0.188 0.000 0.996 42 V CB 1.567 33.531 31.823 0.235 0.000 0.995 42 V HN 0.088 nan 8.190 nan 0.000 0.476 43 V N 1.232 121.208 119.914 0.103 0.000 3.048 43 V HA 1.122 5.241 4.120 -0.000 0.000 0.303 43 V C -0.261 175.860 176.094 0.045 0.000 1.214 43 V CA 0.209 62.468 62.300 -0.067 0.000 0.984 43 V CB 1.410 33.161 31.823 -0.121 0.000 1.054 43 V HN 1.426 nan 8.190 nan 0.000 0.430 44 G N 2.832 111.653 108.800 0.034 0.000 2.333 44 G HA2 0.507 4.467 3.960 -0.000 0.000 0.288 44 G HA3 0.507 4.467 3.960 -0.000 0.000 0.288 44 G C -2.923 172.030 174.900 0.089 0.000 1.286 44 G CA 0.270 45.412 45.100 0.070 0.000 0.865 44 G HN 0.582 nan 8.290 nan 0.000 0.506 45 P HA 0.112 nan 4.420 nan 0.000 0.219 45 P C 0.798 178.157 177.300 0.097 0.000 1.154 45 P CA 0.991 64.134 63.100 0.071 0.000 0.826 45 P CB 0.109 31.836 31.700 0.045 0.000 0.795 46 N N -0.217 118.546 118.700 0.105 0.000 2.558 46 N HA 0.006 4.746 4.740 -0.000 0.000 0.281 46 N C 0.770 176.356 175.510 0.127 0.000 1.219 46 N CA -0.435 52.671 53.050 0.094 0.000 0.942 46 N CB -0.711 37.819 38.487 0.073 0.000 1.241 46 N HN 0.034 nan 8.380 nan 0.000 0.511 47 F N 2.014 121.974 119.950 0.016 0.000 2.000 47 F HA -0.176 4.350 4.527 -0.000 0.000 0.296 47 F C 1.886 177.705 175.800 0.031 0.000 1.159 47 F CA 1.222 59.228 58.000 0.010 0.000 1.183 47 F CB -0.351 38.634 39.000 -0.025 0.000 0.959 47 F HN -0.025 nan 8.300 nan 0.000 0.490 48 I N 1.423 121.633 120.570 -0.600 0.000 2.121 48 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 48 I C 2.800 178.730 176.117 -0.311 0.000 1.047 48 I CA 1.904 62.843 61.300 -0.602 0.000 1.308 48 I CB -2.167 35.691 38.000 -0.238 0.000 1.015 48 I HN 0.459 nan 8.210 nan 0.000 0.410 49 G N 0.561 109.267 108.800 -0.157 0.000 2.719 49 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.219 49 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.219 49 G C 1.777 176.604 174.900 -0.123 0.000 1.234 49 G CA 1.907 46.952 45.100 -0.093 0.000 0.788 49 G HN 0.323 nan 8.290 nan 0.000 0.619 50 V N 0.613 120.457 119.914 -0.116 0.000 2.244 50 V HA -0.189 3.931 4.120 -0.000 0.000 0.244 50 V C 2.374 178.397 176.094 -0.118 0.000 1.042 50 V CA 2.507 64.716 62.300 -0.151 0.000 1.006 50 V CB -0.936 30.819 31.823 -0.112 0.000 0.641 50 V HN 0.658 nan 8.190 nan 0.000 0.446 51 H N 0.641 119.553 119.070 -0.263 0.000 2.297 51 H HA -0.286 4.270 4.556 -0.000 0.000 0.289 51 H C 2.271 177.568 175.328 -0.052 0.000 1.105 51 H CA 2.717 58.622 56.048 -0.238 0.000 1.219 51 H CB -0.130 29.191 29.762 -0.736 0.000 1.351 51 H HN 0.523 nan 8.280 nan 0.000 0.481 52 E N -0.770 119.304 120.200 -0.210 0.000 2.158 52 E HA -0.115 4.235 4.350 -0.000 0.000 0.191 52 E C 2.324 178.810 176.600 -0.190 0.000 0.982 52 E CA 0.689 56.967 56.400 -0.205 0.000 0.823 52 E CB -0.095 29.529 29.700 -0.127 0.000 0.766 52 E HN 0.590 nan 8.360 nan 0.000 0.468 53 M N 0.459 119.952 119.600 -0.178 0.000 2.279 53 M HA -0.156 4.324 4.480 -0.000 0.000 0.264 53 M C 1.531 177.776 176.300 -0.092 0.000 1.062 53 M CA 1.371 56.560 55.300 -0.185 0.000 1.099 53 M CB 0.049 32.498 32.600 -0.252 0.000 1.394 53 M HN 0.110 nan 8.290 nan 0.000 0.426 54 I N -0.450 120.056 120.570 -0.107 0.000 2.400 54 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 54 I C 1.905 177.859 176.117 -0.272 0.000 1.109 54 I CA 0.609 61.843 61.300 -0.111 0.000 1.425 54 I CB -0.780 37.145 38.000 -0.126 0.000 1.094 54 I HN 0.216 nan 8.210 nan 0.000 0.425 55 D N 1.476 121.642 120.400 -0.391 0.000 2.154 55 D HA -0.187 4.453 4.640 -0.000 0.000 0.190 55 D C -0.351 175.771 176.300 -0.297 0.000 1.003 55 D CA 1.971 55.709 54.000 -0.437 0.000 0.849 55 D CB -1.489 39.063 40.800 -0.412 0.000 0.942 55 D HN 0.219 nan 8.370 nan 0.000 0.446 56 P HA -0.145 nan 4.420 nan 0.000 0.215 56 P C 1.411 178.593 177.300 -0.197 0.000 1.157 56 P CA 1.696 64.695 63.100 -0.168 0.000 0.874 56 P CB -0.045 31.595 31.700 -0.099 0.000 0.790 57 Q N -0.301 119.371 119.800 -0.214 0.000 2.234 57 Q HA -0.121 4.219 4.340 -0.000 0.000 0.206 57 Q C 1.730 177.520 176.000 -0.350 0.000 0.980 57 Q CA 1.523 57.118 55.803 -0.347 0.000 0.869 57 Q CB -1.090 27.146 28.738 -0.836 0.000 0.912 57 Q HN 0.035 nan 8.270 nan 0.000 0.436 58 V N 0.232 119.950 119.914 -0.326 0.000 2.273 58 V HA -0.129 3.991 4.120 -0.000 0.000 0.242 58 V C 2.065 177.973 176.094 -0.310 0.000 1.035 58 V CA 1.747 63.869 62.300 -0.298 0.000 1.013 58 V CB -0.529 31.099 31.823 -0.324 0.000 0.652 58 V HN 0.331 nan 8.190 nan 0.000 0.452 59 E N -0.133 119.889 120.200 -0.296 0.000 2.396 59 E HA -0.210 4.140 4.350 -0.000 0.000 0.200 59 E C 1.876 178.278 176.600 -0.329 0.000 1.023 59 E CA 0.975 57.205 56.400 -0.282 0.000 0.857 59 E CB -0.032 29.532 29.700 -0.228 0.000 0.775 59 E HN 0.381 nan 8.360 nan 0.000 0.525 60 L N -0.540 120.464 121.223 -0.365 0.000 2.200 60 L HA -0.034 4.306 4.340 -0.000 0.000 0.200 60 L C 2.169 178.611 176.870 -0.714 0.000 1.072 60 L CA 0.926 55.457 54.840 -0.516 0.000 0.787 60 L CB -0.385 41.436 42.059 -0.396 0.000 0.957 60 L HN -0.163 nan 8.230 nan 0.000 0.459 61 V N 0.325 119.968 119.914 -0.452 0.000 2.358 61 V HA -0.227 3.893 4.120 -0.000 0.000 0.246 61 V C 2.751 178.643 176.094 -0.336 0.000 1.047 61 V CA 1.919 64.015 62.300 -0.341 0.000 1.035 61 V CB -0.768 30.954 31.823 -0.168 0.000 0.658 61 V HN 0.471 nan 8.190 nan 0.000 0.452 62 R N 0.245 120.511 120.500 -0.390 0.000 2.152 62 R HA -0.117 4.223 4.340 -0.000 0.000 0.232 62 R C 2.250 178.370 176.300 -0.300 0.000 1.117 62 R CA 1.362 57.209 56.100 -0.421 0.000 0.981 62 R CB -0.507 29.461 30.300 -0.553 0.000 0.870 62 R HN 0.567 nan 8.270 nan 0.000 0.451 63 G N -0.516 108.039 108.800 -0.408 0.000 2.422 63 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.218 63 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.218 63 G C 0.753 175.455 174.900 -0.331 0.000 1.140 63 G CA 0.356 45.215 45.100 -0.401 0.000 0.775 63 G HN 0.321 nan 8.290 nan 0.000 0.545 64 Y N 1.093 121.201 120.300 -0.321 0.000 2.561 64 Y HA 0.333 4.883 4.550 -0.000 0.000 0.291 64 Y C 2.765 178.678 175.900 0.021 0.000 1.141 64 Y CA -0.320 57.573 58.100 -0.345 0.000 1.303 64 Y CB -0.424 37.485 38.460 -0.919 0.000 1.015 64 Y HN 0.268 nan 8.280 nan 0.000 0.547 65 A N 0.236 123.143 122.820 0.145 0.000 1.832 65 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 65 A C 1.966 179.650 177.584 0.166 0.000 1.204 65 A CA 1.780 53.962 52.037 0.241 0.000 0.606 65 A CB -1.021 18.083 19.000 0.174 0.000 0.849 65 A HN 0.351 nan 8.150 nan 0.000 0.445 66 D N -0.632 119.813 120.400 0.076 0.000 2.149 66 D HA -0.210 4.430 4.640 -0.000 0.000 0.194 66 D C 1.882 178.237 176.300 0.093 0.000 1.001 66 D CA 1.853 55.890 54.000 0.060 0.000 0.849 66 D CB -0.145 40.662 40.800 0.011 0.000 0.939 66 D HN 0.614 nan 8.370 nan 0.000 0.449 67 E N -0.773 119.498 120.200 0.120 0.000 2.038 67 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 67 E C 2.244 178.959 176.600 0.191 0.000 1.000 67 E CA 1.283 57.783 56.400 0.166 0.000 0.803 67 E CB 0.049 29.895 29.700 0.243 0.000 0.750 67 E HN 0.159 nan 8.360 nan 0.000 0.448 68 V N 1.156 121.225 119.914 0.258 0.000 2.237 68 V HA -0.300 3.820 4.120 -0.000 0.000 0.245 68 V C 2.348 178.523 176.094 0.134 0.000 1.046 68 V CA 1.939 64.367 62.300 0.213 0.000 1.007 68 V CB -0.919 31.066 31.823 0.270 0.000 0.638 68 V HN 0.388 nan 8.190 nan 0.000 0.445 69 A N -0.241 122.657 122.820 0.130 0.000 1.859 69 A HA -0.304 4.016 4.320 -0.000 0.000 0.217 69 A C 2.127 179.758 177.584 0.080 0.000 1.198 69 A CA 2.182 54.273 52.037 0.091 0.000 0.629 69 A CB -0.755 18.298 19.000 0.088 0.000 0.830 69 A HN 0.635 nan 8.150 nan 0.000 0.446 70 E N -1.211 119.038 120.200 0.082 0.000 2.273 70 E HA -0.254 4.096 4.350 -0.000 0.000 0.198 70 E C 2.145 178.790 176.600 0.075 0.000 1.002 70 E CA 1.256 57.699 56.400 0.072 0.000 0.828 70 E CB -0.111 29.627 29.700 0.064 0.000 0.747 70 E HN 0.515 nan 8.360 nan 0.000 0.491 71 R N 1.130 121.679 120.500 0.081 0.000 2.075 71 R HA -0.017 4.323 4.340 -0.000 0.000 0.226 71 R C 1.980 178.320 176.300 0.066 0.000 1.114 71 R CA 0.923 57.067 56.100 0.073 0.000 0.972 71 R CB -0.359 29.985 30.300 0.073 0.000 0.869 71 R HN 0.099 nan 8.270 nan 0.000 0.437 72 I N 0.714 121.319 120.570 0.058 0.000 2.127 72 I HA -0.287 3.883 4.170 -0.000 0.000 0.241 72 I C 2.324 178.470 176.117 0.049 0.000 1.075 72 I CA 1.589 62.913 61.300 0.041 0.000 1.334 72 I CB -0.599 37.419 38.000 0.030 0.000 1.040 72 I HN 0.317 nan 8.210 nan 0.000 0.405 73 A N 0.513 123.371 122.820 0.064 0.000 1.917 73 A HA -0.248 4.072 4.320 -0.000 0.000 0.219 73 A C 2.356 180.035 177.584 0.158 0.000 1.182 73 A CA 2.648 54.738 52.037 0.089 0.000 0.633 73 A CB -1.240 17.815 19.000 0.093 0.000 0.819 73 A HN 0.459 nan 8.150 nan 0.000 0.448 74 T N 0.474 115.115 114.554 0.145 0.000 2.759 74 T HA -0.127 4.223 4.350 -0.000 0.000 0.269 74 T C 1.745 176.592 174.700 0.245 0.000 1.042 74 T CA 1.481 63.692 62.100 0.185 0.000 1.140 74 T CB -0.380 68.554 68.868 0.109 0.000 0.864 74 T HN 0.394 nan 8.240 nan 0.000 0.455 75 L N -0.153 121.150 121.223 0.134 0.000 2.141 75 L HA 0.072 4.412 4.340 -0.000 0.000 0.209 75 L C 2.374 179.246 176.870 0.004 0.000 1.094 75 L CA 1.325 56.215 54.840 0.083 0.000 0.763 75 L CB -0.388 41.689 42.059 0.030 0.000 0.908 75 L HN 0.611 nan 8.230 nan 0.000 0.437 76 G N -1.903 106.846 108.800 -0.085 0.000 3.134 76 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.195 76 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.195 76 G C 0.502 175.247 174.900 -0.258 0.000 1.054 76 G CA -0.011 44.847 45.100 -0.403 0.000 0.828 76 G HN 0.328 nan 8.290 nan 0.000 0.462 77 K N 0.578 120.901 120.400 -0.129 0.000 2.156 77 K HA 0.781 5.101 4.320 -0.000 0.000 0.242 77 K C 0.508 177.077 176.600 -0.052 0.000 1.033 77 K CA 0.687 56.922 56.287 -0.086 0.000 0.878 77 K CB 0.392 32.859 32.500 -0.056 0.000 1.057 77 K HN 1.315 nan 8.250 nan 0.000 0.505 78 S N 1.505 117.184 115.700 -0.035 0.000 2.566 78 S HA 0.539 5.009 4.470 -0.000 0.000 0.324 78 S C -2.577 172.022 174.600 -0.001 0.000 1.081 78 S CA -1.584 56.609 58.200 -0.011 0.000 1.105 78 S CB 0.588 63.780 63.200 -0.012 0.000 0.981 78 S HN 0.533 nan 8.310 nan 0.000 0.464 79 P HA 0.184 nan 4.420 nan 0.000 0.267 79 P C -0.965 176.345 177.300 0.017 0.000 1.200 79 P CA -0.023 63.088 63.100 0.019 0.000 0.772 79 P CB 0.351 32.073 31.700 0.036 0.000 0.855 80 K N 1.252 121.661 120.400 0.015 0.000 2.502 80 K HA 0.564 4.884 4.320 -0.000 0.000 0.254 80 K C -0.074 176.540 176.600 0.024 0.000 0.947 80 K CA -0.468 55.828 56.287 0.014 0.000 0.834 80 K CB 1.476 33.977 32.500 0.001 0.000 1.112 80 K HN 0.636 nan 8.250 nan 0.000 0.427 81 G N 2.202 111.022 108.800 0.034 0.000 4.803 81 G HA2 0.061 4.021 3.960 -0.000 0.000 0.266 81 G HA3 0.061 4.021 3.960 -0.000 0.000 0.266 81 G C -0.053 174.875 174.900 0.047 0.000 1.111 81 G CA -0.308 44.820 45.100 0.048 0.000 0.874 81 G HN 0.548 nan 8.290 nan 0.000 0.555 82 T N -2.148 112.426 114.554 0.034 0.000 2.918 82 T HA 0.477 4.827 4.350 -0.000 0.000 0.283 82 T C -1.515 173.203 174.700 0.030 0.000 1.001 82 T CA -1.652 60.467 62.100 0.032 0.000 1.041 82 T CB 2.431 71.314 68.868 0.024 0.000 1.028 82 T HN -0.169 nan 8.240 nan 0.000 0.511 83 P HA -0.070 nan 4.420 nan 0.000 0.217 83 P C 1.677 178.990 177.300 0.021 0.000 1.148 83 P CA 1.293 64.410 63.100 0.029 0.000 0.834 83 P CB -0.323 31.396 31.700 0.031 0.000 0.783 84 G N 0.305 109.115 108.800 0.016 0.000 2.556 84 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.215 84 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.215 84 G C 1.698 176.599 174.900 0.001 0.000 1.258 84 G CA 1.096 46.201 45.100 0.008 0.000 0.811 84 G HN 0.286 nan 8.290 nan 0.000 0.557 85 A N 0.701 123.521 122.820 0.000 0.000 1.954 85 A HA -0.231 4.088 4.320 -0.000 0.000 0.222 85 A C 2.402 179.977 177.584 -0.015 0.000 1.199 85 A CA 2.072 54.104 52.037 -0.008 0.000 0.657 85 A CB -0.582 18.417 19.000 -0.002 0.000 0.823 85 A HN 0.629 nan 8.150 nan 0.000 0.463 86 I N -1.228 119.341 120.570 -0.001 0.000 2.142 86 I HA -0.209 3.961 4.170 -0.000 0.000 0.240 86 I C 2.187 178.296 176.117 -0.013 0.000 1.078 86 I CA 2.167 63.468 61.300 0.001 0.000 1.343 86 I CB -0.175 37.841 38.000 0.027 0.000 1.046 86 I HN 0.329 nan 8.210 nan 0.000 0.405 87 I N 1.381 121.951 120.570 0.000 0.000 2.623 87 I HA -0.307 3.863 4.170 -0.000 0.000 0.261 87 I C 2.238 178.328 176.117 -0.044 0.000 1.204 87 I CA 1.692 62.990 61.300 -0.004 0.000 1.444 87 I CB -0.708 37.298 38.000 0.010 0.000 1.094 87 I HN 0.306 nan 8.210 nan 0.000 0.451 88 K N -0.169 120.199 120.400 -0.053 0.000 2.078 88 K HA -0.083 4.237 4.320 -0.000 0.000 0.203 88 K C 1.708 178.241 176.600 -0.111 0.000 1.043 88 K CA 1.053 57.299 56.287 -0.069 0.000 0.960 88 K CB -0.158 32.313 32.500 -0.049 0.000 0.761 88 K HN 0.196 nan 8.250 nan 0.000 0.448 89 D N 1.557 121.888 120.400 -0.116 0.000 2.263 89 D HA -0.123 4.517 4.640 -0.000 0.000 0.208 89 D C 0.574 176.713 176.300 -0.269 0.000 0.971 89 D CA 0.754 54.661 54.000 -0.156 0.000 0.867 89 D CB -0.054 40.671 40.800 -0.124 0.000 0.929 89 D HN 0.374 nan 8.370 nan 0.000 0.492 90 R N 0.795 121.094 120.500 -0.334 0.000 2.582 90 R HA 0.246 4.586 4.340 -0.000 0.000 0.271 90 R C 0.153 176.037 176.300 -0.694 0.000 1.078 90 R CA 0.046 55.728 56.100 -0.696 0.000 1.127 90 R CB 0.165 30.065 30.300 -0.666 0.000 1.038 90 R HN -0.150 nan 8.270 nan 0.000 0.500 91 T N -0.493 113.448 114.554 -1.022 0.000 3.393 91 T HA 0.360 4.710 4.350 -0.000 0.000 0.255 91 T C -0.909 173.615 174.700 -0.292 0.000 1.008 91 T CA -0.802 60.987 62.100 -0.519 0.000 1.053 91 T CB -0.665 67.996 68.868 -0.344 0.000 1.120 91 T HN 0.748 nan 8.240 nan 0.000 0.538 92 W N -0.749 120.555 121.300 0.007 0.000 2.874 92 W HA 0.737 5.397 4.660 -0.000 0.000 0.403 92 W C -1.919 174.611 176.519 0.019 0.000 1.144 92 W CA -1.112 56.244 57.345 0.017 0.000 1.175 92 W CB 0.103 29.579 29.460 0.027 0.000 1.483 92 W HN -0.154 nan 8.180 nan 0.000 0.591 93 D N 1.625 122.258 120.400 0.388 0.000 2.344 93 D HA 0.183 4.823 4.640 -0.000 0.000 0.239 93 D C -0.613 175.819 176.300 0.219 0.000 1.064 93 D CA -0.249 53.892 54.000 0.235 0.000 0.829 93 D CB 1.516 42.397 40.800 0.135 0.000 1.129 93 D HN 0.429 nan 8.370 nan 0.000 0.506 94 D N 0.595 121.116 120.400 0.202 0.000 2.548 94 D HA -0.169 4.471 4.640 -0.000 0.000 0.231 94 D C 0.121 176.496 176.300 0.125 0.000 1.142 94 D CA -0.003 54.083 54.000 0.143 0.000 0.866 94 D CB 0.203 41.064 40.800 0.102 0.000 1.190 94 D HN 0.234 nan 8.370 nan 0.000 0.469 95 Y N 2.064 122.344 120.300 -0.033 0.000 3.001 95 Y HA -0.214 4.335 4.550 -0.000 0.000 0.374 95 Y C 1.176 177.102 175.900 0.043 0.000 1.222 95 Y CA 0.623 58.729 58.100 0.011 0.000 1.605 95 Y CB 0.084 38.567 38.460 0.038 0.000 1.091 95 Y HN 0.488 nan 8.280 nan 0.000 0.570 96 S N 2.675 118.253 115.700 -0.203 0.000 2.558 96 S HA 0.082 4.552 4.470 -0.000 0.000 0.217 96 S C 0.202 174.709 174.600 -0.155 0.000 0.975 96 S CA 0.111 58.231 58.200 -0.133 0.000 0.912 96 S CB 0.050 63.185 63.200 -0.108 0.000 0.776 96 S HN 0.352 nan 8.310 nan 0.000 0.526 97 V N 3.528 123.230 119.914 -0.354 0.000 2.498 97 V HA 0.260 4.380 4.120 -0.000 0.000 0.279 97 V C 0.500 176.741 176.094 0.246 0.000 1.048 97 V CA -0.433 61.771 62.300 -0.159 0.000 0.967 97 V CB 0.891 32.489 31.823 -0.376 0.000 0.988 97 V HN 0.232 nan 8.190 nan 0.000 0.473 98 E N 3.584 123.891 120.200 0.178 0.000 3.751 98 E HA 0.296 4.646 4.350 -0.000 0.000 0.281 98 E C 0.340 177.077 176.600 0.229 0.000 1.086 98 E CA -1.015 55.522 56.400 0.230 0.000 1.579 98 E CB 0.410 30.188 29.700 0.129 0.000 1.666 98 E HN 0.569 nan 8.360 nan 0.000 0.655 99 R N 1.499 122.089 120.500 0.150 0.000 2.446 99 R HA 0.014 4.354 4.340 -0.000 0.000 0.314 99 R C -0.548 175.819 176.300 0.112 0.000 1.003 99 R CA 0.671 56.859 56.100 0.147 0.000 1.018 99 R CB 0.170 30.506 30.300 0.060 0.000 0.945 99 R HN 0.352 nan 8.270 nan 0.000 0.419 100 D N 1.610 122.108 120.400 0.164 0.000 2.752 100 D HA 0.147 4.786 4.640 -0.000 0.000 0.313 100 D C -0.579 175.755 176.300 0.056 0.000 1.225 100 D CA -0.223 53.773 54.000 -0.006 0.000 0.976 100 D CB 1.970 42.637 40.800 -0.222 0.000 1.443 100 D HN 0.645 nan 8.370 nan 0.000 0.515 101 T N -1.599 112.957 114.554 0.003 0.000 2.748 101 T HA 0.174 4.524 4.350 -0.000 0.000 0.304 101 T C 1.751 176.531 174.700 0.132 0.000 1.041 101 T CA -0.303 61.831 62.100 0.057 0.000 1.033 101 T CB 0.409 69.291 68.868 0.024 0.000 0.995 101 T HN 0.103 nan 8.240 nan 0.000 0.536 102 V N 1.565 121.565 119.914 0.143 0.000 2.237 102 V HA -0.174 3.946 4.120 -0.000 0.000 0.245 102 V C 3.092 179.261 176.094 0.126 0.000 1.046 102 V CA 1.688 64.088 62.300 0.165 0.000 1.007 102 V CB -1.107 30.794 31.823 0.131 0.000 0.638 102 V HN 0.792 nan 8.190 nan 0.000 0.445 103 Q N 0.438 120.286 119.800 0.081 0.000 2.047 103 Q HA -0.306 4.034 4.340 -0.000 0.000 0.211 103 Q C 2.436 178.462 176.000 0.043 0.000 1.005 103 Q CA 2.474 58.310 55.803 0.056 0.000 0.866 103 Q CB -1.275 27.485 28.738 0.036 0.000 0.938 103 Q HN 0.644 nan 8.270 nan 0.000 0.414 104 A N 1.908 124.728 122.820 0.000 0.000 1.863 104 A HA -0.294 4.026 4.320 -0.000 0.000 0.218 104 A C 1.970 179.539 177.584 -0.026 0.000 1.233 104 A CA 2.116 54.109 52.037 -0.073 0.000 0.655 104 A CB -1.267 17.613 19.000 -0.200 0.000 0.839 104 A HN 0.483 nan 8.150 nan 0.000 0.454 105 H N -0.314 118.835 119.070 0.131 0.000 2.265 105 H HA -0.142 4.414 4.556 -0.000 0.000 0.295 105 H C 2.236 177.678 175.328 0.190 0.000 1.084 105 H CA 1.889 58.085 56.048 0.247 0.000 1.261 105 H CB -0.824 29.084 29.762 0.243 0.000 1.360 105 H HN 0.431 nan 8.280 nan 0.000 0.487 106 L N 0.209 121.564 121.223 0.220 0.000 2.021 106 L HA -0.270 4.070 4.340 -0.000 0.000 0.215 106 L C 2.958 179.882 176.870 0.091 0.000 1.074 106 L CA 1.264 56.157 54.840 0.089 0.000 0.760 106 L CB -0.632 41.425 42.059 -0.004 0.000 0.889 106 L HN 0.263 nan 8.230 nan 0.000 0.433 107 A N -0.170 122.703 122.820 0.088 0.000 1.865 107 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 107 A C 2.537 180.185 177.584 0.106 0.000 1.191 107 A CA 1.955 54.035 52.037 0.072 0.000 0.623 107 A CB -0.868 18.159 19.000 0.046 0.000 0.826 107 A HN 0.430 nan 8.150 nan 0.000 0.444 108 A N -0.902 122.002 122.820 0.139 0.000 1.908 108 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 108 A C 2.129 179.890 177.584 0.296 0.000 1.181 108 A CA 1.818 53.968 52.037 0.187 0.000 0.627 108 A CB -0.609 18.488 19.000 0.161 0.000 0.818 108 A HN 0.530 nan 8.150 nan 0.000 0.445 109 L N 0.151 121.571 121.223 0.328 0.000 2.093 109 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 109 L C 2.050 179.065 176.870 0.241 0.000 1.085 109 L CA 2.315 57.326 54.840 0.284 0.000 0.755 109 L CB -0.579 41.602 42.059 0.203 0.000 0.904 109 L HN 0.515 nan 8.230 nan 0.000 0.435 110 D N -0.608 119.883 120.400 0.152 0.000 2.126 110 D HA -0.245 4.395 4.640 -0.000 0.000 0.190 110 D C 2.055 178.457 176.300 0.170 0.000 1.001 110 D CA 1.798 55.870 54.000 0.120 0.000 0.841 110 D CB -0.075 40.773 40.800 0.079 0.000 0.949 110 D HN 0.204 nan 8.370 nan 0.000 0.446 111 L N 0.073 121.382 121.223 0.145 0.000 2.046 111 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 111 L C 2.735 179.671 176.870 0.111 0.000 1.077 111 L CA 0.835 55.747 54.840 0.120 0.000 0.747 111 L CB -0.983 41.132 42.059 0.093 0.000 0.896 111 L HN 0.036 nan 8.230 nan 0.000 0.432 112 V N -1.792 118.196 119.914 0.124 0.000 2.332 112 V HA -0.332 3.787 4.120 -0.000 0.000 0.248 112 V C 2.290 178.381 176.094 -0.004 0.000 1.055 112 V CA 1.690 63.989 62.300 -0.002 0.000 1.038 112 V CB -0.950 30.884 31.823 0.018 0.000 0.651 112 V HN 0.308 nan 8.190 nan 0.000 0.450 113 Y N 0.967 121.281 120.300 0.023 0.000 2.293 113 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 113 Y C 2.461 178.402 175.900 0.069 0.000 1.137 113 Y CA 1.414 59.554 58.100 0.067 0.000 1.202 113 Y CB -0.689 37.856 38.460 0.140 0.000 0.990 113 Y HN 0.304 nan 8.280 nan 0.000 0.537 114 N N -0.395 118.420 118.700 0.191 0.000 2.043 114 N HA -0.158 4.581 4.740 -0.000 0.000 0.193 114 N C 2.180 177.751 175.510 0.102 0.000 1.037 114 N CA 1.711 54.843 53.050 0.135 0.000 0.851 114 N CB -1.006 37.548 38.487 0.113 0.000 1.027 114 N HN 0.366 nan 8.380 nan 0.000 0.422 115 G N -0.446 108.400 108.800 0.077 0.000 2.509 115 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 115 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 115 G C 1.389 176.359 174.900 0.116 0.000 1.124 115 G CA 0.646 45.811 45.100 0.108 0.000 0.776 115 G HN 0.202 nan 8.290 nan 0.000 0.547 116 V N 0.577 120.505 119.914 0.022 0.000 2.685 116 V HA 0.086 4.206 4.120 -0.000 0.000 0.244 116 V C 2.623 178.753 176.094 0.059 0.000 1.054 116 V CA 0.660 62.971 62.300 0.017 0.000 1.076 116 V CB -0.092 31.637 31.823 -0.156 0.000 0.725 116 V HN 0.351 nan 8.190 nan 0.000 0.467 117 I N 0.017 120.633 120.570 0.077 0.000 2.353 117 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 117 I C 2.505 178.668 176.117 0.077 0.000 1.119 117 I CA 1.482 62.840 61.300 0.096 0.000 1.417 117 I CB -0.248 37.830 38.000 0.130 0.000 1.078 117 I HN 0.373 nan 8.210 nan 0.000 0.421 118 E N 1.331 121.579 120.200 0.080 0.000 2.017 118 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 118 E C 1.677 178.311 176.600 0.057 0.000 0.997 118 E CA 1.836 58.276 56.400 0.068 0.000 0.804 118 E CB 0.042 29.788 29.700 0.076 0.000 0.757 118 E HN 0.353 nan 8.360 nan 0.000 0.448 119 D N -0.594 119.849 120.400 0.072 0.000 2.158 119 D HA -0.156 4.484 4.640 -0.000 0.000 0.197 119 D C 1.809 178.122 176.300 0.020 0.000 0.995 119 D CA 1.607 55.638 54.000 0.051 0.000 0.846 119 D CB -0.163 40.686 40.800 0.083 0.000 0.941 119 D HN 0.147 nan 8.370 nan 0.000 0.456 120 T N 0.116 114.687 114.554 0.029 0.000 2.668 120 T HA -0.094 4.255 4.350 -0.000 0.000 0.262 120 T C 1.904 176.605 174.700 0.002 0.000 1.045 120 T CA 0.662 62.768 62.100 0.010 0.000 1.152 120 T CB -0.029 68.862 68.868 0.039 0.000 0.864 120 T HN 0.053 nan 8.240 nan 0.000 0.419 121 R N 1.325 121.836 120.500 0.017 0.000 2.133 121 R HA -0.181 4.159 4.340 -0.000 0.000 0.245 121 R C 2.906 179.207 176.300 0.002 0.000 1.137 121 R CA 2.358 58.465 56.100 0.011 0.000 0.947 121 R CB -1.051 29.263 30.300 0.022 0.000 0.865 121 R HN 0.525 nan 8.270 nan 0.000 0.437 122 K N 0.690 121.093 120.400 0.005 0.000 2.032 122 K HA -0.114 4.206 4.320 -0.000 0.000 0.209 122 K C 2.259 178.851 176.600 -0.013 0.000 1.048 122 K CA 2.066 58.352 56.287 -0.002 0.000 0.927 122 K CB -1.090 31.411 32.500 0.002 0.000 0.712 122 K HN 0.258 nan 8.250 nan 0.000 0.441 123 S N 0.361 116.049 115.700 -0.020 0.000 2.440 123 S HA -0.012 4.458 4.470 -0.000 0.000 0.238 123 S C 1.949 176.528 174.600 -0.035 0.000 1.010 123 S CA 1.240 59.420 58.200 -0.033 0.000 0.972 123 S CB -0.442 62.729 63.200 -0.048 0.000 0.774 123 S HN 0.501 nan 8.310 nan 0.000 0.501 124 I N 0.777 121.329 120.570 -0.030 0.000 2.206 124 I HA -0.114 4.056 4.170 -0.000 0.000 0.239 124 I C 2.618 178.721 176.117 -0.023 0.000 1.078 124 I CA 1.148 62.429 61.300 -0.032 0.000 1.367 124 I CB -0.454 37.529 38.000 -0.028 0.000 1.078 124 I HN 0.209 nan 8.210 nan 0.000 0.413 125 E N 1.592 121.782 120.200 -0.016 0.000 2.114 125 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 125 E C 2.086 178.677 176.600 -0.014 0.000 1.008 125 E CA 1.724 58.117 56.400 -0.012 0.000 0.810 125 E CB -0.109 29.586 29.700 -0.008 0.000 0.739 125 E HN 0.184 nan 8.360 nan 0.000 0.456 126 K N -0.529 119.861 120.400 -0.016 0.000 2.283 126 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 126 K C 1.830 178.419 176.600 -0.019 0.000 1.048 126 K CA 0.819 57.096 56.287 -0.017 0.000 0.948 126 K CB 0.007 32.495 32.500 -0.020 0.000 0.742 126 K HN 0.213 nan 8.250 nan 0.000 0.458 127 L N 0.009 121.218 121.223 -0.022 0.000 2.341 127 L HA -0.039 4.301 4.340 -0.000 0.000 0.214 127 L C 2.080 178.940 176.870 -0.017 0.000 1.115 127 L CA 0.529 55.356 54.840 -0.022 0.000 0.820 127 L CB -0.123 41.918 42.059 -0.029 0.000 0.944 127 L HN 0.233 nan 8.230 nan 0.000 0.452 128 E N 0.379 120.569 120.200 -0.016 0.000 2.333 128 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 128 E C 1.147 177.741 176.600 -0.010 0.000 1.010 128 E CA 1.312 57.705 56.400 -0.012 0.000 0.841 128 E CB 0.195 29.888 29.700 -0.011 0.000 0.757 128 E HN 0.456 nan 8.360 nan 0.000 0.508 129 D N -0.839 119.554 120.400 -0.010 0.000 2.388 129 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 129 D C 1.700 177.995 176.300 -0.008 0.000 1.035 129 D CA 0.205 54.200 54.000 -0.008 0.000 0.875 129 D CB 0.346 41.141 40.800 -0.009 0.000 0.984 129 D HN 0.266 nan 8.370 nan 0.000 0.508 130 L N 0.088 121.305 121.223 -0.010 0.000 2.129 130 L HA 0.104 4.444 4.340 -0.000 0.000 0.200 130 L C 0.577 177.443 176.870 -0.007 0.000 1.159 130 L CA 0.609 55.444 54.840 -0.009 0.000 0.795 130 L CB -0.015 42.037 42.059 -0.013 0.000 0.951 130 L HN -0.155 nan 8.230 nan 0.000 0.463 131 D N -1.082 119.313 120.400 -0.008 0.000 2.620 131 D HA 0.270 4.910 4.640 -0.000 0.000 0.252 131 D C 0.485 176.781 176.300 -0.007 0.000 1.207 131 D CA -0.297 53.700 54.000 -0.005 0.000 0.884 131 D CB 1.514 42.313 40.800 -0.002 0.000 1.262 131 D HN 0.044 nan 8.370 nan 0.000 0.552 132 L N 2.850 124.071 121.223 -0.005 0.000 2.131 132 L HA -0.106 4.234 4.340 -0.000 0.000 0.210 132 L C 2.105 178.971 176.870 -0.006 0.000 1.092 132 L CA 0.693 55.529 54.840 -0.006 0.000 0.759 132 L CB -0.145 41.912 42.059 -0.003 0.000 0.903 132 L HN 0.414 nan 8.230 nan 0.000 0.435 133 V N -1.238 118.676 119.914 -0.001 0.000 2.237 133 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 133 V C 2.293 178.384 176.094 -0.005 0.000 1.046 133 V CA 2.026 64.328 62.300 0.003 0.000 1.007 133 V CB -0.531 31.299 31.823 0.011 0.000 0.638 133 V HN 0.362 nan 8.190 nan 0.000 0.445 134 S N -0.899 114.797 115.700 -0.007 0.000 2.571 134 S HA -0.204 4.266 4.470 -0.000 0.000 0.245 134 S C 1.681 176.255 174.600 -0.043 0.000 0.976 134 S CA 1.167 59.355 58.200 -0.019 0.000 0.954 134 S CB -0.271 62.921 63.200 -0.014 0.000 0.756 134 S HN 0.656 nan 8.310 nan 0.000 0.535 135 Q N 0.866 120.644 119.800 -0.037 0.000 2.263 135 Q HA -0.033 4.307 4.340 -0.000 0.000 0.196 135 Q C 1.638 177.606 176.000 -0.053 0.000 0.965 135 Q CA 0.691 56.466 55.803 -0.047 0.000 0.851 135 Q CB -0.206 28.513 28.738 -0.030 0.000 0.948 135 Q HN 0.368 nan 8.270 nan 0.000 0.516 136 D N 0.639 121.021 120.400 -0.030 0.000 2.203 136 D HA -0.224 4.416 4.640 -0.000 0.000 0.199 136 D C 1.967 178.248 176.300 -0.032 0.000 0.997 136 D CA 1.132 55.121 54.000 -0.019 0.000 0.863 136 D CB -0.126 40.673 40.800 -0.000 0.000 0.928 136 D HN 0.281 nan 8.370 nan 0.000 0.458 137 L N -0.405 120.788 121.223 -0.050 0.000 1.961 137 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 137 L C 2.253 178.938 176.870 -0.308 0.000 1.072 137 L CA 1.000 55.788 54.840 -0.087 0.000 0.749 137 L CB -0.336 41.689 42.059 -0.057 0.000 0.889 137 L HN 0.152 nan 8.230 nan 0.000 0.432 138 L N -0.016 121.013 121.223 -0.323 0.000 2.079 138 L HA -0.275 4.064 4.340 -0.000 0.000 0.210 138 L C 2.530 179.246 176.870 -0.257 0.000 1.081 138 L CA 1.867 56.460 54.840 -0.411 0.000 0.752 138 L CB -0.886 41.046 42.059 -0.212 0.000 0.896 138 L HN 0.417 nan 8.230 nan 0.000 0.433 139 I N -0.359 120.132 120.570 -0.132 0.000 2.076 139 I HA -0.350 3.820 4.170 -0.000 0.000 0.237 139 I C 2.752 178.852 176.117 -0.027 0.000 1.059 139 I CA 1.361 62.627 61.300 -0.058 0.000 1.317 139 I CB -0.539 37.443 38.000 -0.030 0.000 1.037 139 I HN 0.227 nan 8.210 nan 0.000 0.398 140 A N 0.471 123.292 122.820 0.001 0.000 1.923 140 A HA -0.350 3.970 4.320 -0.000 0.000 0.222 140 A C 2.099 179.739 177.584 0.094 0.000 1.258 140 A CA 2.532 54.616 52.037 0.078 0.000 0.670 140 A CB -1.749 17.340 19.000 0.149 0.000 0.834 140 A HN 0.594 nan 8.150 nan 0.000 0.470 141 H N -0.956 117.972 119.070 -0.235 0.000 2.319 141 H HA -0.108 4.448 4.556 -0.000 0.000 0.297 141 H C 2.614 177.818 175.328 -0.207 0.000 1.097 141 H CA 0.827 56.556 56.048 -0.532 0.000 1.285 141 H CB -0.213 29.091 29.762 -0.763 0.000 1.368 141 H HN 0.614 nan 8.280 nan 0.000 0.495 142 A N 1.305 124.145 122.820 0.033 0.000 1.884 142 A HA -0.244 4.076 4.320 -0.000 0.000 0.219 142 A C 2.761 180.389 177.584 0.074 0.000 1.197 142 A CA 1.921 53.991 52.037 0.055 0.000 0.637 142 A CB -1.550 17.469 19.000 0.031 0.000 0.827 142 A HN 0.546 nan 8.150 nan 0.000 0.450 143 G N -0.971 107.864 108.800 0.059 0.000 2.513 143 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.219 143 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.219 143 G C 1.513 176.470 174.900 0.094 0.000 1.160 143 G CA 1.620 46.756 45.100 0.061 0.000 0.767 143 G HN 0.577 nan 8.290 nan 0.000 0.571 144 E N -0.674 119.606 120.200 0.134 0.000 2.122 144 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 144 E C 2.569 179.323 176.600 0.257 0.000 0.977 144 E CA -0.082 56.434 56.400 0.194 0.000 0.820 144 E CB -0.164 29.683 29.700 0.245 0.000 0.770 144 E HN 0.191 nan 8.360 nan 0.000 0.462 145 L N 1.174 122.539 121.223 0.237 0.000 1.970 145 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 145 L C 2.064 179.171 176.870 0.396 0.000 1.071 145 L CA 1.932 56.980 54.840 0.347 0.000 0.751 145 L CB -1.255 40.943 42.059 0.232 0.000 0.889 145 L HN 0.267 nan 8.230 nan 0.000 0.432 146 E N -0.600 119.751 120.200 0.252 0.000 2.070 146 E HA -0.273 4.077 4.350 -0.000 0.000 0.197 146 E C 2.221 178.922 176.600 0.169 0.000 1.004 146 E CA 1.423 57.942 56.400 0.197 0.000 0.805 146 E CB -0.081 29.684 29.700 0.110 0.000 0.744 146 E HN 0.323 nan 8.360 nan 0.000 0.451 147 K N 0.534 121.015 120.400 0.134 0.000 1.991 147 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 147 K C 2.123 178.774 176.600 0.085 0.000 1.049 147 K CA 1.508 57.834 56.287 0.065 0.000 0.932 147 K CB -0.367 32.154 32.500 0.034 0.000 0.717 147 K HN 0.091 nan 8.250 nan 0.000 0.441 148 F N 2.273 122.269 119.950 0.078 0.000 2.120 148 F HA -0.300 4.227 4.527 -0.000 0.000 0.300 148 F C 2.661 178.456 175.800 -0.008 0.000 1.095 148 F CA 2.202 60.287 58.000 0.141 0.000 1.249 148 F CB -0.390 38.690 39.000 0.133 0.000 0.995 148 F HN 0.271 nan 8.300 nan 0.000 0.480 149 Q N -0.460 119.349 119.800 0.015 0.000 2.077 149 Q HA -0.320 4.020 4.340 -0.000 0.000 0.206 149 Q C 2.196 178.123 176.000 -0.122 0.000 0.989 149 Q CA 2.378 58.093 55.803 -0.146 0.000 0.853 149 Q CB -0.876 27.924 28.738 0.103 0.000 0.907 149 Q HN 0.669 nan 8.270 nan 0.000 0.418 150 W N 0.630 121.808 121.300 -0.204 0.000 2.304 150 W HA -0.290 4.370 4.660 -0.000 0.000 0.315 150 W C 1.543 177.954 176.519 -0.181 0.000 1.233 150 W CA 1.944 59.167 57.345 -0.202 0.000 1.261 150 W CB -0.850 28.448 29.460 -0.271 0.000 1.150 150 W HN 0.234 nan 8.180 nan 0.000 0.494 151 F N 0.361 120.041 119.950 -0.451 0.000 2.065 151 F HA -0.296 4.231 4.527 -0.000 0.000 0.298 151 F C 2.496 177.984 175.800 -0.521 0.000 1.112 151 F CA 2.216 59.829 58.000 -0.646 0.000 1.212 151 F CB -1.558 37.072 39.000 -0.617 0.000 0.975 151 F HN -0.255 nan 8.300 nan 0.000 0.476 152 V N 0.221 119.867 119.914 -0.446 0.000 2.231 152 V HA -0.352 3.768 4.120 -0.000 0.000 0.248 152 V C 2.461 178.454 176.094 -0.169 0.000 1.054 152 V CA 2.285 64.350 62.300 -0.391 0.000 1.015 152 V CB -0.816 30.765 31.823 -0.403 0.000 0.638 152 V HN 0.250 nan 8.190 nan 0.000 0.444 153 R N 0.252 120.663 120.500 -0.147 0.000 2.083 153 R HA -0.161 4.179 4.340 -0.000 0.000 0.237 153 R C 2.416 178.665 176.300 -0.085 0.000 1.137 153 R CA 1.551 57.609 56.100 -0.069 0.000 0.951 153 R CB -0.795 29.500 30.300 -0.008 0.000 0.851 153 R HN 0.547 nan 8.270 nan 0.000 0.434 154 A N 0.536 123.214 122.820 -0.236 0.000 2.139 154 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 154 A C 1.302 178.778 177.584 -0.180 0.000 1.159 154 A CA 1.585 53.456 52.037 -0.276 0.000 0.662 154 A CB -0.611 18.024 19.000 -0.609 0.000 0.796 154 A HN 0.374 nan 8.150 nan 0.000 0.463 155 H N -1.264 117.695 119.070 -0.185 0.000 2.551 155 H HA 0.279 4.835 4.556 -0.000 0.000 0.266 155 H C 1.293 176.576 175.328 -0.074 0.000 0.977 155 H CA 0.950 56.924 56.048 -0.123 0.000 1.163 155 H CB 0.110 29.799 29.762 -0.121 0.000 1.381 155 H HN 0.451 nan 8.280 nan 0.000 0.581 156 L N -0.691 120.551 121.223 0.033 0.000 2.731 156 L HA 0.202 4.542 4.340 -0.000 0.000 0.240 156 L C 0.563 177.437 176.870 0.007 0.000 1.120 156 L CA -0.021 54.833 54.840 0.023 0.000 0.913 156 L CB 0.471 42.547 42.059 0.027 0.000 1.213 156 L HN 0.127 nan 8.230 nan 0.000 0.515 157 E N 0.197 120.392 120.200 -0.008 0.000 2.397 157 E HA 0.142 4.492 4.350 -0.000 0.000 0.254 157 E C 0.052 176.650 176.600 -0.004 0.000 1.231 157 E CA -0.041 56.359 56.400 -0.001 0.000 0.954 157 E CB 1.225 30.926 29.700 0.002 0.000 1.024 157 E HN 0.008 nan 8.360 nan 0.000 0.481 158 S N -0.669 115.034 115.700 0.003 0.000 2.638 158 S HA 0.405 4.875 4.470 -0.000 0.000 0.256 158 S C 0.772 175.373 174.600 0.002 0.000 1.089 158 S CA 0.219 58.420 58.200 0.002 0.000 1.020 158 S CB 0.704 63.907 63.200 0.007 0.000 1.252 158 S HN 0.520 nan 8.310 nan 0.000 0.542 159 A N -0.587 122.235 122.820 0.004 0.000 2.239 159 A HA 0.526 4.846 4.320 -0.000 0.000 0.209 159 A C 0.924 178.513 177.584 0.010 0.000 1.171 159 A CA 0.968 53.008 52.037 0.005 0.000 0.768 159 A CB -1.208 17.795 19.000 0.004 0.000 0.790 159 A HN 1.277 nan 8.150 nan 0.000 0.478 160 G N 0.000 108.808 108.800 0.013 0.000 5.446 160 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 160 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 160 G CA 0.000 45.111 45.100 0.019 0.000 0.502 160 G HN 0.000 nan 8.290 nan 0.000 0.925