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 1mzv_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLKEIGPNSL LLEDSHSLSQ LLKKNYRWYS PIFSPRNVPR FADVSSITES DATA SEQUENCE PETLKAIRDF LVERYRTMSP APTHILGFDA RGFLFGPMIA VELGIPFVLM DATA SEQUENCE RKADKNAGLL IRSEPYEKEY KEAAPEVMTI RHGSIGKNSR VVLIDDVLAT DATA SEQUENCE GGTALSGLQL VEASGAEVVE MVSILTIPFL KAAERIHSTA GGRYKNVRFI DATA SEQUENCE GLLSEDVLTE ANCGDL 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.632 174.600 0.054 0.000 1.055 2 S CA 0.000 58.272 58.200 0.120 0.000 1.107 2 S CB 0.000 63.266 63.200 0.109 0.000 0.593 3 L N 2.731 123.997 121.223 0.072 0.000 2.292 3 L HA 0.557 4.897 4.340 -0.000 0.000 0.284 3 L C -0.057 176.835 176.870 0.037 0.000 1.065 3 L CA -0.493 54.377 54.840 0.049 0.000 0.806 3 L CB 1.088 43.194 42.059 0.078 0.000 1.175 3 L HN 0.508 nan 8.230 nan 0.000 0.431 4 K N 2.164 122.579 120.400 0.026 0.000 2.207 4 K HA 0.288 4.608 4.320 -0.000 0.000 0.255 4 K C -0.576 176.040 176.600 0.027 0.000 0.941 4 K CA -0.710 55.591 56.287 0.024 0.000 0.825 4 K CB 2.159 34.668 32.500 0.016 0.000 1.119 4 K HN 0.464 nan 8.250 nan 0.000 0.430 5 E N 4.218 124.433 120.200 0.025 0.000 2.129 5 E HA 0.044 4.394 4.350 -0.000 0.000 0.283 5 E C 0.456 177.066 176.600 0.016 0.000 1.080 5 E CA -0.171 56.244 56.400 0.026 0.000 0.867 5 E CB 0.320 30.033 29.700 0.021 0.000 1.056 5 E HN 0.651 nan 8.360 nan 0.000 0.404 6 I N 1.373 121.953 120.570 0.018 0.000 3.783 6 I HA 0.438 4.608 4.170 -0.000 0.000 0.310 6 I C 0.681 176.798 176.117 0.001 0.000 1.274 6 I CA -0.186 61.119 61.300 0.008 0.000 1.294 6 I CB 0.607 38.611 38.000 0.008 0.000 1.051 6 I HN 0.393 nan 8.210 nan 0.000 0.435 7 G N 0.851 109.653 108.800 0.004 0.000 2.623 7 G HA2 0.480 4.440 3.960 -0.000 0.000 0.290 7 G HA3 0.480 4.440 3.960 -0.000 0.000 0.290 7 G C -3.291 171.595 174.900 -0.023 0.000 1.437 7 G CA -1.173 43.919 45.100 -0.014 0.000 0.798 7 G HN -0.235 nan 8.290 nan 0.000 0.488 8 P HA 0.114 nan 4.420 nan 0.000 0.261 8 P C 0.361 177.564 177.300 -0.162 0.000 1.183 8 P CA 0.480 63.507 63.100 -0.122 0.000 0.761 8 P CB 0.157 31.748 31.700 -0.182 0.000 0.785 9 N N -0.031 118.641 118.700 -0.048 0.000 2.701 9 N HA -0.214 4.526 4.740 -0.000 0.000 0.250 9 N C -0.672 175.011 175.510 0.289 0.000 1.046 9 N CA 0.741 53.860 53.050 0.115 0.000 0.733 9 N CB -0.734 37.853 38.487 0.167 0.000 0.973 9 N HN 0.279 nan 8.380 nan 0.000 0.541 10 S N 0.622 116.426 115.700 0.174 0.000 2.789 10 S HA 0.573 5.043 4.470 -0.000 0.000 0.286 10 S C -0.700 173.968 174.600 0.114 0.000 1.153 10 S CA -0.766 57.546 58.200 0.186 0.000 1.084 10 S CB 0.595 63.861 63.200 0.110 0.000 1.036 10 S HN 0.243 nan 8.310 nan 0.000 0.484 11 L N 4.300 125.599 121.223 0.127 0.000 2.334 11 L HA 0.760 5.099 4.340 -0.000 0.000 0.273 11 L C -0.888 176.021 176.870 0.066 0.000 1.013 11 L CA -1.110 53.781 54.840 0.084 0.000 0.816 11 L CB 1.814 43.925 42.059 0.088 0.000 1.278 11 L HN 0.507 nan 8.230 nan 0.000 0.431 12 L N 2.881 124.124 121.223 0.034 0.000 2.431 12 L HA 0.502 4.842 4.340 -0.000 0.000 0.266 12 L C -0.937 175.918 176.870 -0.025 0.000 0.978 12 L CA -0.531 54.312 54.840 0.005 0.000 0.822 12 L CB 1.968 44.027 42.059 0.001 0.000 1.310 12 L HN 0.441 nan 8.230 nan 0.000 0.409 13 L N 4.611 125.786 121.223 -0.079 0.000 2.534 13 L HA 0.218 4.558 4.340 -0.000 0.000 0.271 13 L C 0.355 177.169 176.870 -0.092 0.000 1.178 13 L CA 0.414 55.159 54.840 -0.159 0.000 0.907 13 L CB 0.190 42.045 42.059 -0.340 0.000 1.164 13 L HN 0.800 nan 8.230 nan 0.000 0.482 14 E N 2.413 122.582 120.200 -0.052 0.000 2.452 14 E HA -0.075 4.275 4.350 -0.000 0.000 0.261 14 E C -0.055 176.549 176.600 0.007 0.000 0.987 14 E CA 0.236 56.633 56.400 -0.006 0.000 0.926 14 E CB 0.422 30.136 29.700 0.023 0.000 0.934 14 E HN 0.755 nan 8.360 nan 0.000 0.452 15 D N 2.269 122.673 120.400 0.007 0.000 2.371 15 D HA -0.168 4.472 4.640 -0.000 0.000 0.221 15 D C 1.493 177.805 176.300 0.020 0.000 0.986 15 D CA 0.986 54.991 54.000 0.008 0.000 0.899 15 D CB -0.128 40.673 40.800 0.001 0.000 0.902 15 D HN 0.415 nan 8.370 nan 0.000 0.530 16 S N -1.350 114.367 115.700 0.028 0.000 2.496 16 S HA -0.088 4.382 4.470 -0.000 0.000 0.224 16 S C 0.797 175.411 174.600 0.023 0.000 0.996 16 S CA -0.294 57.918 58.200 0.020 0.000 0.927 16 S CB -0.886 62.323 63.200 0.015 0.000 0.774 16 S HN 0.453 nan 8.310 nan 0.000 0.524 17 H N 2.200 121.244 119.070 -0.044 0.000 2.897 17 H HA 0.279 4.835 4.556 -0.000 0.000 0.347 17 H C 1.612 176.903 175.328 -0.063 0.000 1.068 17 H CA 0.615 56.628 56.048 -0.058 0.000 1.426 17 H CB 1.038 30.735 29.762 -0.108 0.000 1.410 17 H HN 0.283 nan 8.280 nan 0.000 0.597 18 S N 4.647 120.147 115.700 -0.334 0.000 2.382 18 S HA -0.177 4.293 4.470 -0.000 0.000 0.228 18 S C 2.159 176.764 174.600 0.010 0.000 1.027 18 S CA 1.020 59.137 58.200 -0.138 0.000 0.991 18 S CB -0.249 62.841 63.200 -0.183 0.000 0.823 18 S HN 0.707 nan 8.310 nan 0.000 0.469 19 L N 1.155 122.488 121.223 0.183 0.000 2.046 19 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 19 L C 2.877 179.761 176.870 0.023 0.000 1.077 19 L CA 1.770 56.671 54.840 0.101 0.000 0.747 19 L CB -0.759 41.304 42.059 0.007 0.000 0.896 19 L HN 0.519 nan 8.230 nan 0.000 0.432 20 S N -0.909 114.813 115.700 0.036 0.000 2.368 20 S HA -0.216 4.254 4.470 -0.000 0.000 0.225 20 S C 1.883 176.491 174.600 0.014 0.000 1.030 20 S CA 1.209 59.404 58.200 -0.007 0.000 0.999 20 S CB -0.025 63.170 63.200 -0.008 0.000 0.844 20 S HN 0.479 nan 8.310 nan 0.000 0.459 21 Q N 0.626 120.437 119.800 0.018 0.000 2.119 21 Q HA 0.057 4.397 4.340 -0.000 0.000 0.201 21 Q C 2.331 178.340 176.000 0.014 0.000 0.972 21 Q CA 0.934 56.744 55.803 0.012 0.000 0.847 21 Q CB -0.615 28.123 28.738 -0.001 0.000 0.903 21 Q HN 0.537 nan 8.270 nan 0.000 0.433 22 L N 0.158 121.388 121.223 0.011 0.000 2.042 22 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 22 L C 2.388 179.266 176.870 0.015 0.000 1.076 22 L CA 0.976 55.821 54.840 0.008 0.000 0.749 22 L CB -0.425 41.637 42.059 0.005 0.000 0.893 22 L HN 0.180 nan 8.230 nan 0.000 0.432 23 L N -0.380 120.857 121.223 0.025 0.000 2.072 23 L HA -0.192 4.148 4.340 -0.000 0.000 0.205 23 L C 2.665 179.615 176.870 0.133 0.000 1.079 23 L CA 1.111 55.988 54.840 0.062 0.000 0.752 23 L CB -0.409 41.698 42.059 0.079 0.000 0.906 23 L HN 0.237 nan 8.230 nan 0.000 0.436 24 K N 0.856 121.310 120.400 0.090 0.000 2.103 24 K HA -0.258 4.062 4.320 -0.000 0.000 0.207 24 K C 2.219 178.866 176.600 0.079 0.000 1.048 24 K CA 1.650 57.989 56.287 0.085 0.000 0.930 24 K CB -0.032 32.495 32.500 0.046 0.000 0.716 24 K HN 0.093 nan 8.250 nan 0.000 0.444 25 K N -0.193 120.238 120.400 0.052 0.000 2.103 25 K HA -0.071 4.249 4.320 -0.000 0.000 0.204 25 K C 1.302 177.924 176.600 0.036 0.000 1.052 25 K CA 1.360 57.668 56.287 0.034 0.000 0.945 25 K CB 0.101 32.611 32.500 0.016 0.000 0.722 25 K HN 0.231 nan 8.250 nan 0.000 0.443 26 N N -0.684 118.040 118.700 0.040 0.000 2.368 26 N HA -0.051 4.689 4.740 -0.000 0.000 0.178 26 N C -0.224 175.312 175.510 0.044 0.000 1.076 26 N CA 0.096 53.156 53.050 0.017 0.000 0.889 26 N CB 0.166 38.641 38.487 -0.020 0.000 1.040 26 N HN 0.050 nan 8.380 nan 0.000 0.463 27 Y N 1.962 122.279 120.300 0.029 0.000 2.610 27 Y HA 0.045 4.595 4.550 -0.000 0.000 0.332 27 Y C 0.665 176.586 175.900 0.035 0.000 1.201 27 Y CA 0.431 58.560 58.100 0.049 0.000 1.465 27 Y CB 0.288 38.784 38.460 0.060 0.000 1.283 27 Y HN -0.145 nan 8.280 nan 0.000 0.563 28 R N 5.413 126.124 120.500 0.352 0.000 2.621 28 R HA 0.419 4.759 4.340 -0.000 0.000 0.292 28 R C -1.558 174.845 176.300 0.170 0.000 0.969 28 R CA -0.602 55.544 56.100 0.077 0.000 0.887 28 R CB 0.972 31.249 30.300 -0.039 0.000 1.180 28 R HN 0.762 nan 8.270 nan 0.000 0.450 29 W N 3.692 124.903 121.300 -0.148 0.000 2.882 29 W HA 0.548 5.208 4.660 0.000 0.000 0.345 29 W C -1.679 174.698 176.519 -0.237 0.000 1.125 29 W CA -1.051 56.260 57.345 -0.057 0.000 1.167 29 W CB 0.807 30.235 29.460 -0.055 0.000 1.431 29 W HN 0.448 nan 8.180 nan 0.000 0.543 30 Y N 0.893 121.503 120.300 0.516 0.000 2.512 30 Y HA 0.352 4.901 4.550 -0.000 0.000 0.348 30 Y C 0.622 176.834 175.900 0.520 0.000 0.990 30 Y CA -0.881 57.416 58.100 0.328 0.000 1.033 30 Y CB 2.494 41.118 38.460 0.274 0.000 1.259 30 Y HN 0.281 nan 8.280 nan 0.000 0.461 31 S N 3.089 119.128 115.700 0.566 0.000 2.608 31 S HA 0.096 4.566 4.470 -0.000 0.000 0.261 31 S C -1.720 173.085 174.600 0.342 0.000 1.314 31 S CA -0.932 57.547 58.200 0.466 0.000 0.992 31 S CB 0.684 64.115 63.200 0.384 0.000 0.935 31 S HN 0.512 nan 8.310 nan 0.000 0.564 32 P HA -0.136 nan 4.420 nan 0.000 0.216 32 P C 1.370 178.706 177.300 0.061 0.000 1.154 32 P CA 0.800 63.971 63.100 0.120 0.000 0.865 32 P CB 0.036 31.786 31.700 0.083 0.000 0.789 33 I N -2.636 117.963 120.570 0.048 0.000 2.493 33 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 33 I C 1.076 177.056 176.117 -0.228 0.000 1.160 33 I CA 1.382 62.616 61.300 -0.109 0.000 1.445 33 I CB -0.210 37.688 38.000 -0.171 0.000 1.086 33 I HN -0.212 nan 8.210 nan 0.000 0.433 34 F N 0.071 120.055 119.950 0.057 0.000 2.684 34 F HA 0.334 4.861 4.527 -0.000 0.000 0.298 34 F C 0.763 176.512 175.800 -0.085 0.000 1.120 34 F CA -0.088 57.925 58.000 0.022 0.000 1.332 34 F CB -0.050 39.053 39.000 0.172 0.000 0.986 34 F HN 0.038 nan 8.300 nan 0.000 0.524 35 S N -0.379 115.333 115.700 0.021 0.000 2.607 35 S HA 0.511 4.980 4.470 -0.000 0.000 0.273 35 S C -2.383 172.067 174.600 -0.251 0.000 1.148 35 S CA -1.012 57.091 58.200 -0.162 0.000 0.833 35 S CB 1.780 64.953 63.200 -0.046 0.000 1.130 35 S HN -0.093 nan 8.310 nan 0.000 0.470 36 P HA 0.265 nan 4.420 nan 0.000 0.255 36 P C -0.015 177.146 177.300 -0.232 0.000 1.248 36 P CA 0.102 63.014 63.100 -0.314 0.000 0.807 36 P CB 0.101 31.587 31.700 -0.358 0.000 1.150 37 R N 0.477 120.840 120.500 -0.229 0.000 2.673 37 R HA 0.317 4.657 4.340 -0.000 0.000 0.281 37 R C -0.715 175.603 176.300 0.031 0.000 0.991 37 R CA -0.691 55.380 56.100 -0.048 0.000 0.896 37 R CB 0.987 31.321 30.300 0.057 0.000 1.201 37 R HN -0.349 nan 8.270 nan 0.000 0.457 38 N N 2.883 121.611 118.700 0.046 0.000 3.178 38 N HA 0.099 4.839 4.740 -0.000 0.000 0.300 38 N C -1.006 174.552 175.510 0.079 0.000 1.242 38 N CA -0.158 52.925 53.050 0.056 0.000 1.192 38 N CB 0.090 38.599 38.487 0.037 0.000 1.463 38 N HN 0.351 nan 8.380 nan 0.000 0.539 39 V N -0.625 119.359 119.914 0.117 0.000 2.914 39 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 39 V C -1.936 174.221 176.094 0.104 0.000 1.084 39 V CA -1.783 60.581 62.300 0.107 0.000 0.963 39 V CB 1.807 33.713 31.823 0.138 0.000 1.025 39 V HN 0.004 nan 8.190 nan 0.000 0.432 40 P HA 0.102 nan 4.420 nan 0.000 0.220 40 P C 0.085 177.383 177.300 -0.003 0.000 1.152 40 P CA 0.923 64.028 63.100 0.007 0.000 0.812 40 P CB 0.198 31.844 31.700 -0.090 0.000 0.792 41 R N -0.399 120.051 120.500 -0.082 0.000 2.467 41 R HA 0.328 4.668 4.340 -0.000 0.000 0.299 41 R C -1.285 175.089 176.300 0.123 0.000 1.120 41 R CA -0.648 55.381 56.100 -0.119 0.000 0.940 41 R CB 0.680 30.490 30.300 -0.817 0.000 1.161 41 R HN 0.014 nan 8.270 nan 0.000 0.506 42 F N 2.687 122.785 119.950 0.246 0.000 2.375 42 F HA 0.355 4.882 4.527 -0.000 0.000 0.362 42 F C 0.264 176.256 175.800 0.321 0.000 1.129 42 F CA -0.528 57.616 58.000 0.240 0.000 1.154 42 F CB 0.779 39.934 39.000 0.258 0.000 1.205 42 F HN 0.595 nan 8.300 nan 0.000 0.513 43 A N 5.161 127.838 122.820 -0.238 0.000 2.438 43 A HA 0.133 4.453 4.320 -0.000 0.000 0.280 43 A C -0.325 177.247 177.584 -0.019 0.000 1.160 43 A CA -0.439 51.549 52.037 -0.082 0.000 0.821 43 A CB -0.322 18.494 19.000 -0.306 0.000 1.101 43 A HN 0.701 nan 8.150 nan 0.000 0.515 44 D N 3.065 123.689 120.400 0.373 0.000 2.336 44 D HA 0.100 4.740 4.640 -0.000 0.000 0.249 44 D C 0.962 177.461 176.300 0.332 0.000 1.213 44 D CA -0.030 54.227 54.000 0.428 0.000 0.870 44 D CB 1.272 42.433 40.800 0.602 0.000 1.076 44 D HN 0.167 nan 8.370 nan 0.000 0.483 45 V N 3.805 123.868 119.914 0.249 0.000 2.720 45 V HA -0.200 3.920 4.120 -0.000 0.000 0.256 45 V C 2.099 178.261 176.094 0.114 0.000 1.082 45 V CA 2.443 64.860 62.300 0.195 0.000 1.101 45 V CB -0.405 31.546 31.823 0.214 0.000 0.693 45 V HN 0.722 nan 8.190 nan 0.000 0.479 46 S N 0.173 115.950 115.700 0.128 0.000 2.447 46 S HA -0.154 4.316 4.470 -0.000 0.000 0.233 46 S C 2.094 176.729 174.600 0.058 0.000 1.006 46 S CA 1.403 59.650 58.200 0.078 0.000 0.957 46 S CB -0.616 62.637 63.200 0.088 0.000 0.773 46 S HN 0.855 nan 8.310 nan 0.000 0.507 47 S N 1.724 117.470 115.700 0.076 0.000 2.419 47 S HA -0.001 4.468 4.470 -0.000 0.000 0.233 47 S C 1.711 176.267 174.600 -0.074 0.000 1.016 47 S CA 0.802 59.017 58.200 0.025 0.000 0.974 47 S CB -0.580 62.666 63.200 0.077 0.000 0.786 47 S HN 0.477 nan 8.310 nan 0.000 0.492 48 I N 2.811 123.305 120.570 -0.126 0.000 2.429 48 I HA -0.021 4.149 4.170 -0.000 0.000 0.247 48 I C 2.913 179.027 176.117 -0.006 0.000 1.099 48 I CA 1.671 62.906 61.300 -0.109 0.000 1.422 48 I CB -2.153 35.764 38.000 -0.138 0.000 1.112 48 I HN 0.560 nan 8.210 nan 0.000 0.430 49 T N -1.248 113.305 114.554 -0.002 0.000 2.962 49 T HA -0.093 4.257 4.350 -0.000 0.000 0.270 49 T C 1.417 176.104 174.700 -0.021 0.000 1.088 49 T CA 1.024 63.103 62.100 -0.035 0.000 1.127 49 T CB -0.399 68.413 68.868 -0.093 0.000 0.883 49 T HN 0.391 nan 8.240 nan 0.000 0.493 50 E N 1.003 121.198 120.200 -0.009 0.000 2.481 50 E HA 0.126 4.476 4.350 -0.000 0.000 0.195 50 E C 0.612 177.210 176.600 -0.004 0.000 1.047 50 E CA -0.053 56.345 56.400 -0.003 0.000 0.867 50 E CB 0.228 29.933 29.700 0.009 0.000 0.858 50 E HN 0.388 nan 8.360 nan 0.000 0.513 51 S N 1.469 117.165 115.700 -0.007 0.000 2.466 51 S HA 0.172 4.642 4.470 -0.000 0.000 0.313 51 S C -1.959 172.642 174.600 0.001 0.000 1.078 51 S CA -2.012 56.185 58.200 -0.006 0.000 1.115 51 S CB 0.629 63.820 63.200 -0.015 0.000 1.006 51 S HN -0.140 nan 8.310 nan 0.000 0.487 52 P HA -0.151 nan 4.420 nan 0.000 0.216 52 P C 1.218 178.526 177.300 0.012 0.000 1.150 52 P CA 0.952 64.056 63.100 0.006 0.000 0.837 52 P CB 0.198 31.900 31.700 0.003 0.000 0.786 53 E N -0.847 119.358 120.200 0.009 0.000 2.072 53 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 53 E C 1.511 178.123 176.600 0.020 0.000 0.985 53 E CA 1.649 58.057 56.400 0.013 0.000 0.801 53 E CB -0.386 29.317 29.700 0.006 0.000 0.750 53 E HN 0.122 nan 8.360 nan 0.000 0.452 54 T N 1.349 115.911 114.554 0.014 0.000 2.770 54 T HA -0.130 4.220 4.350 -0.000 0.000 0.263 54 T C 1.787 176.513 174.700 0.044 0.000 1.039 54 T CA 0.972 63.081 62.100 0.015 0.000 1.142 54 T CB -0.327 68.534 68.868 -0.012 0.000 0.868 54 T HN 0.093 nan 8.240 nan 0.000 0.435 55 L N 1.568 122.825 121.223 0.057 0.000 2.013 55 L HA -0.097 4.243 4.340 -0.000 0.000 0.212 55 L C 2.392 179.316 176.870 0.090 0.000 1.073 55 L CA 1.893 56.792 54.840 0.098 0.000 0.753 55 L CB -0.485 41.610 42.059 0.059 0.000 0.890 55 L HN 0.141 nan 8.230 nan 0.000 0.432 56 K N -1.090 119.346 120.400 0.060 0.000 2.057 56 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 56 K C 1.992 178.638 176.600 0.077 0.000 1.050 56 K CA 1.207 57.529 56.287 0.059 0.000 0.935 56 K CB -0.224 32.300 32.500 0.040 0.000 0.715 56 K HN 0.400 nan 8.250 nan 0.000 0.439 57 A N 1.230 124.095 122.820 0.075 0.000 1.933 57 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 57 A C 2.056 179.718 177.584 0.131 0.000 1.175 57 A CA 1.404 53.499 52.037 0.098 0.000 0.628 57 A CB -0.528 18.515 19.000 0.072 0.000 0.814 57 A HN 0.354 nan 8.150 nan 0.000 0.444 58 I N -1.209 119.426 120.570 0.108 0.000 2.202 58 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 58 I C 2.769 178.985 176.117 0.166 0.000 1.091 58 I CA 1.306 62.678 61.300 0.119 0.000 1.368 58 I CB -0.335 37.719 38.000 0.089 0.000 1.058 58 I HN 0.296 nan 8.210 nan 0.000 0.410 59 R N 1.265 121.852 120.500 0.145 0.000 2.080 59 R HA -0.215 4.124 4.340 -0.000 0.000 0.236 59 R C 1.784 178.145 176.300 0.102 0.000 1.137 59 R CA 2.272 58.445 56.100 0.122 0.000 0.943 59 R CB -0.757 29.599 30.300 0.094 0.000 0.846 59 R HN 0.319 nan 8.270 nan 0.000 0.431 60 D N -0.199 120.263 120.400 0.104 0.000 2.123 60 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 60 D C 1.707 178.060 176.300 0.089 0.000 0.992 60 D CA 1.083 55.135 54.000 0.087 0.000 0.833 60 D CB -0.523 40.336 40.800 0.098 0.000 0.954 60 D HN 0.194 nan 8.370 nan 0.000 0.455 61 F N 1.149 121.100 119.950 0.001 0.000 2.102 61 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 61 F C 2.154 177.886 175.800 -0.114 0.000 1.105 61 F CA 1.239 59.214 58.000 -0.042 0.000 1.239 61 F CB -0.286 38.677 39.000 -0.062 0.000 0.991 61 F HN -0.108 nan 8.300 nan 0.000 0.474 62 L N -1.048 120.132 121.223 -0.071 0.000 2.179 62 L HA -0.137 4.202 4.340 -0.000 0.000 0.208 62 L C 2.319 179.031 176.870 -0.264 0.000 1.096 62 L CA 0.509 55.198 54.840 -0.252 0.000 0.779 62 L CB -0.654 41.448 42.059 0.072 0.000 0.922 62 L HN -0.003 nan 8.230 nan 0.000 0.443 63 V N 0.089 119.963 119.914 -0.067 0.000 2.295 63 V HA -0.277 3.842 4.120 -0.000 0.000 0.246 63 V C 2.520 178.555 176.094 -0.098 0.000 1.049 63 V CA 2.026 64.320 62.300 -0.009 0.000 1.024 63 V CB -0.331 31.507 31.823 0.025 0.000 0.648 63 V HN 0.432 nan 8.190 nan 0.000 0.447 64 E N 0.577 120.676 120.200 -0.168 0.000 2.072 64 E HA -0.234 4.115 4.350 -0.000 0.000 0.191 64 E C 2.299 178.727 176.600 -0.287 0.000 0.985 64 E CA 1.564 57.855 56.400 -0.182 0.000 0.801 64 E CB -0.333 29.273 29.700 -0.157 0.000 0.750 64 E HN 0.469 nan 8.360 nan 0.000 0.452 65 R N -1.048 119.136 120.500 -0.528 0.000 2.094 65 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 65 R C 1.871 177.897 176.300 -0.457 0.000 1.137 65 R CA 1.976 57.690 56.100 -0.644 0.000 0.943 65 R CB -0.459 29.213 30.300 -1.047 0.000 0.850 65 R HN 0.285 nan 8.270 nan 0.000 0.433 66 Y N -0.152 120.076 120.300 -0.119 0.000 2.457 66 Y HA 0.079 4.629 4.550 -0.000 0.000 0.292 66 Y C 2.379 178.250 175.900 -0.048 0.000 1.125 66 Y CA 0.596 58.657 58.100 -0.065 0.000 1.254 66 Y CB -0.245 38.192 38.460 -0.040 0.000 1.012 66 Y HN 0.037 nan 8.280 nan 0.000 0.555 67 R N -0.280 120.248 120.500 0.046 0.000 2.075 67 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 67 R C 1.906 178.207 176.300 0.002 0.000 1.126 67 R CA 1.904 58.017 56.100 0.021 0.000 0.963 67 R CB -0.439 29.858 30.300 -0.004 0.000 0.858 67 R HN 0.416 nan 8.270 nan 0.000 0.435 68 T N -2.429 112.106 114.554 -0.033 0.000 3.107 68 T HA 0.160 4.510 4.350 -0.000 0.000 0.249 68 T C 0.742 175.432 174.700 -0.018 0.000 1.096 68 T CA -0.184 61.897 62.100 -0.031 0.000 1.012 68 T CB 0.137 68.972 68.868 -0.055 0.000 0.977 68 T HN 0.012 nan 8.240 nan 0.000 0.527 69 M N 2.208 121.811 119.600 0.005 0.000 2.235 69 M HA 0.443 4.923 4.480 -0.000 0.000 0.351 69 M C -0.669 175.653 176.300 0.038 0.000 1.178 69 M CA -0.118 55.201 55.300 0.033 0.000 1.143 69 M CB 1.003 33.661 32.600 0.097 0.000 1.530 69 M HN 0.139 nan 8.290 nan 0.000 0.461 70 S N 5.479 121.196 115.700 0.029 0.000 2.614 70 S HA 0.662 5.132 4.470 -0.000 0.000 0.288 70 S C -2.334 172.281 174.600 0.024 0.000 1.137 70 S CA -1.245 56.969 58.200 0.024 0.000 0.992 70 S CB 1.157 64.366 63.200 0.015 0.000 1.026 70 S HN 0.720 nan 8.310 nan 0.000 0.486 71 P HA 0.335 nan 4.420 nan 0.000 0.269 71 P C -0.558 176.762 177.300 0.032 0.000 1.215 71 P CA -0.447 62.667 63.100 0.023 0.000 0.780 71 P CB 0.314 32.025 31.700 0.018 0.000 0.898 72 A N 3.727 126.567 122.820 0.032 0.000 2.407 72 A HA 0.429 4.749 4.320 -0.000 0.000 0.248 72 A C -2.081 175.518 177.584 0.025 0.000 1.082 72 A CA -1.175 50.886 52.037 0.041 0.000 0.785 72 A CB -1.079 17.944 19.000 0.038 0.000 1.020 72 A HN 0.421 nan 8.150 nan 0.000 0.489 73 P HA 0.078 nan 4.420 nan 0.000 0.266 73 P C 0.891 178.193 177.300 0.004 0.000 1.195 73 P CA 0.533 63.611 63.100 -0.037 0.000 0.768 73 P CB 0.579 32.175 31.700 -0.173 0.000 0.838 74 T N -1.865 112.726 114.554 0.061 0.000 3.014 74 T HA 0.110 4.460 4.350 -0.000 0.000 0.250 74 T C 0.379 175.159 174.700 0.134 0.000 1.060 74 T CA 0.436 62.615 62.100 0.132 0.000 1.040 74 T CB -0.255 68.764 68.868 0.251 0.000 0.971 74 T HN 0.436 nan 8.240 nan 0.000 0.497 75 H N -0.391 118.640 119.070 -0.065 0.000 3.046 75 H HA 0.500 5.055 4.556 -0.000 0.000 0.363 75 H C -1.310 173.970 175.328 -0.080 0.000 1.203 75 H CA -1.054 54.958 56.048 -0.059 0.000 1.169 75 H CB 2.139 31.862 29.762 -0.066 0.000 1.851 75 H HN 0.110 nan 8.280 nan 0.000 0.546 76 I N 3.049 123.666 120.570 0.078 0.000 2.378 76 I HA 0.123 4.293 4.170 -0.000 0.000 0.291 76 I C -0.786 175.320 176.117 -0.019 0.000 0.992 76 I CA -0.802 60.538 61.300 0.067 0.000 1.154 76 I CB 1.903 40.022 38.000 0.198 0.000 1.315 76 I HN 0.140 nan 8.210 nan 0.000 0.448 77 L N 6.636 127.833 121.223 -0.045 0.000 2.294 77 L HA 0.720 5.060 4.340 -0.000 0.000 0.283 77 L C 0.004 176.872 176.870 -0.003 0.000 1.015 77 L CA 0.119 54.894 54.840 -0.108 0.000 0.831 77 L CB 1.178 43.251 42.059 0.024 0.000 1.217 77 L HN 0.594 nan 8.230 nan 0.000 0.420 78 G N 3.753 112.539 108.800 -0.023 0.000 2.400 78 G HA2 0.528 4.488 3.960 -0.000 0.000 0.333 78 G HA3 0.528 4.488 3.960 -0.000 0.000 0.333 78 G C -1.166 174.105 174.900 0.618 0.000 1.143 78 G CA -0.446 44.894 45.100 0.399 0.000 0.914 78 G HN 0.328 nan 8.290 nan 0.000 0.480 79 F N 0.809 120.917 119.950 0.264 0.000 2.404 79 F HA 0.291 4.818 4.527 -0.000 0.000 0.345 79 F C 0.605 176.299 175.800 -0.178 0.000 1.110 79 F CA -1.990 56.067 58.000 0.096 0.000 1.130 79 F CB 1.386 40.420 39.000 0.056 0.000 1.129 79 F HN 0.297 nan 8.300 nan 0.000 0.500 80 D N 1.884 122.190 120.400 -0.157 0.000 2.450 80 D HA 0.246 4.886 4.640 -0.000 0.000 0.247 80 D C 0.541 176.636 176.300 -0.341 0.000 1.162 80 D CA 0.320 53.883 54.000 -0.728 0.000 0.879 80 D CB 1.313 41.981 40.800 -0.219 0.000 1.163 80 D HN 0.631 nan 8.370 nan 0.000 0.472 81 A N 4.459 127.065 122.820 -0.357 0.000 2.229 81 A HA 0.096 4.416 4.320 -0.000 0.000 0.211 81 A C 1.946 179.313 177.584 -0.362 0.000 1.193 81 A CA 0.047 51.718 52.037 -0.610 0.000 0.879 81 A CB 0.225 19.094 19.000 -0.218 0.000 0.911 81 A HN 0.519 nan 8.150 nan 0.000 0.492 82 R N -0.191 120.246 120.500 -0.104 0.000 2.200 82 R HA 0.059 4.399 4.340 -0.000 0.000 0.208 82 R C 2.093 178.501 176.300 0.178 0.000 1.033 82 R CA 0.918 57.053 56.100 0.059 0.000 1.000 82 R CB -0.334 30.050 30.300 0.139 0.000 0.906 82 R HN 0.450 nan 8.270 nan 0.000 0.462 83 G N 0.157 109.062 108.800 0.174 0.000 2.448 83 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.219 83 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.219 83 G C 0.842 176.012 174.900 0.450 0.000 1.127 83 G CA 0.359 45.648 45.100 0.314 0.000 0.766 83 G HN 0.172 nan 8.290 nan 0.000 0.552 84 F N 0.717 120.786 119.950 0.198 0.000 2.333 84 F HA 0.130 4.657 4.527 -0.000 0.000 0.300 84 F C 2.414 178.115 175.800 -0.165 0.000 1.083 84 F CA -0.154 57.892 58.000 0.076 0.000 1.395 84 F CB -0.666 38.400 39.000 0.111 0.000 1.056 84 F HN 0.104 nan 8.300 nan 0.000 0.529 85 L N -2.249 118.944 121.223 -0.050 0.000 2.313 85 L HA -0.121 4.219 4.340 -0.000 0.000 0.214 85 L C 1.776 178.274 176.870 -0.621 0.000 1.119 85 L CA 0.846 55.435 54.840 -0.419 0.000 0.809 85 L CB -0.404 41.246 42.059 -0.682 0.000 0.933 85 L HN -0.011 nan 8.230 nan 0.000 0.449 86 F N -1.543 118.395 119.950 -0.020 0.000 2.637 86 F HA 0.256 4.782 4.527 -0.000 0.000 0.284 86 F C 2.340 178.087 175.800 -0.089 0.000 1.105 86 F CA 0.386 58.367 58.000 -0.031 0.000 1.356 86 F CB -0.978 38.031 39.000 0.016 0.000 1.096 86 F HN -0.129 nan 8.300 nan 0.000 0.616 87 G N 1.663 110.451 108.800 -0.020 0.000 2.433 87 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.216 87 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.216 87 G C -0.702 173.961 174.900 -0.395 0.000 1.186 87 G CA 0.921 45.922 45.100 -0.165 0.000 0.779 87 G HN 0.179 nan 8.290 nan 0.000 0.543 88 P HA -0.160 nan 4.420 nan 0.000 0.216 88 P C 2.250 179.440 177.300 -0.182 0.000 1.153 88 P CA 1.841 64.668 63.100 -0.455 0.000 0.858 88 P CB -0.241 31.188 31.700 -0.451 0.000 0.789 89 M N -2.913 116.607 119.600 -0.133 0.000 2.374 89 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 89 M C 1.166 177.470 176.300 0.006 0.000 1.067 89 M CA 1.930 57.203 55.300 -0.045 0.000 1.103 89 M CB -0.729 31.858 32.600 -0.021 0.000 1.402 89 M HN -0.202 nan 8.290 nan 0.000 0.444 90 I N 1.760 122.348 120.570 0.029 0.000 2.339 90 I HA 0.018 4.188 4.170 -0.000 0.000 0.245 90 I C 2.999 179.153 176.117 0.061 0.000 1.096 90 I CA 1.271 62.620 61.300 0.082 0.000 1.408 90 I CB -2.033 36.058 38.000 0.152 0.000 1.092 90 I HN 0.372 nan 8.210 nan 0.000 0.423 91 A N 0.608 123.453 122.820 0.041 0.000 1.933 91 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 91 A C 2.599 180.195 177.584 0.021 0.000 1.175 91 A CA 1.764 53.829 52.037 0.047 0.000 0.628 91 A CB -1.126 17.931 19.000 0.095 0.000 0.814 91 A HN 0.243 nan 8.150 nan 0.000 0.444 92 V N 0.193 120.108 119.914 0.001 0.000 2.490 92 V HA -0.182 3.938 4.120 -0.000 0.000 0.250 92 V C 2.285 178.381 176.094 0.004 0.000 1.061 92 V CA 2.458 64.755 62.300 -0.005 0.000 1.064 92 V CB -0.519 31.293 31.823 -0.020 0.000 0.670 92 V HN 0.584 nan 8.190 nan 0.000 0.461 93 E N -0.132 120.077 120.200 0.014 0.000 2.216 93 E HA -0.044 4.306 4.350 -0.000 0.000 0.192 93 E C 2.016 178.629 176.600 0.022 0.000 0.988 93 E CA 0.985 57.396 56.400 0.019 0.000 0.834 93 E CB -0.112 29.604 29.700 0.027 0.000 0.772 93 E HN 0.565 nan 8.360 nan 0.000 0.479 94 L N -0.364 120.877 121.223 0.030 0.000 2.509 94 L HA 0.155 4.495 4.340 -0.000 0.000 0.222 94 L C 1.219 178.096 176.870 0.010 0.000 1.123 94 L CA 0.422 55.279 54.840 0.030 0.000 0.856 94 L CB -0.185 41.901 42.059 0.045 0.000 0.985 94 L HN 0.159 nan 8.230 nan 0.000 0.456 95 G N 1.997 110.799 108.800 0.002 0.000 2.225 95 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 95 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 95 G C 0.083 174.966 174.900 -0.028 0.000 1.060 95 G CA 0.619 45.713 45.100 -0.010 0.000 0.833 95 G HN 0.491 nan 8.290 nan 0.000 0.498 96 I N -3.349 117.201 120.570 -0.033 0.000 2.892 96 I HA 0.801 4.971 4.170 -0.000 0.000 0.306 96 I C -2.415 173.653 176.117 -0.082 0.000 1.078 96 I CA -3.405 57.846 61.300 -0.081 0.000 1.032 96 I CB 1.926 39.880 38.000 -0.077 0.000 1.229 96 I HN -0.136 nan 8.210 nan 0.000 0.435 97 P HA 0.098 nan 4.420 nan 0.000 0.265 97 P C -1.190 176.111 177.300 0.002 0.000 1.193 97 P CA 0.333 63.354 63.100 -0.132 0.000 0.765 97 P CB 0.148 31.666 31.700 -0.305 0.000 0.823 98 F N 4.461 124.370 119.950 -0.069 0.000 2.404 98 F HA 0.404 4.931 4.527 -0.000 0.000 0.354 98 F C -0.734 175.052 175.800 -0.024 0.000 1.122 98 F CA -0.607 57.373 58.000 -0.034 0.000 1.080 98 F CB 0.743 39.719 39.000 -0.040 0.000 1.131 98 F HN -0.000 nan 8.300 nan 0.000 0.471 99 V N 6.674 126.160 119.914 -0.712 0.000 2.630 99 V HA 0.413 4.533 4.120 -0.000 0.000 0.305 99 V C -0.638 175.031 176.094 -0.708 0.000 1.046 99 V CA -0.907 61.102 62.300 -0.485 0.000 0.934 99 V CB 1.721 33.437 31.823 -0.178 0.000 1.003 99 V HN 0.472 nan 8.190 nan 0.000 0.451 100 L N 4.175 125.192 121.223 -0.343 0.000 2.272 100 L HA 0.533 4.872 4.340 -0.000 0.000 0.289 100 L C -0.132 176.785 176.870 0.077 0.000 1.032 100 L CA 0.075 54.846 54.840 -0.117 0.000 0.810 100 L CB 1.206 43.203 42.059 -0.103 0.000 1.205 100 L HN 0.633 nan 8.230 nan 0.000 0.422 101 M N 4.981 124.716 119.600 0.224 0.000 2.063 101 M HA 0.470 4.950 4.480 -0.000 0.000 0.348 101 M C -0.736 175.671 176.300 0.178 0.000 1.180 101 M CA -0.001 55.389 55.300 0.151 0.000 1.059 101 M CB 0.097 32.746 32.600 0.082 0.000 1.544 101 M HN 0.567 nan 8.290 nan 0.000 0.447 102 R N 3.493 124.064 120.500 0.118 0.000 2.837 102 R HA 0.525 4.865 4.340 -0.000 0.000 0.271 102 R C -0.879 175.447 176.300 0.043 0.000 0.993 102 R CA -1.205 54.964 56.100 0.114 0.000 0.931 102 R CB 1.792 32.197 30.300 0.175 0.000 1.206 102 R HN 0.608 nan 8.270 nan 0.000 0.474 103 K N 0.689 121.108 120.400 0.033 0.000 2.469 103 K HA -0.018 4.302 4.320 -0.000 0.000 0.274 103 K C 1.151 177.767 176.600 0.027 0.000 0.983 103 K CA 0.395 56.692 56.287 0.017 0.000 0.974 103 K CB 0.703 33.212 32.500 0.016 0.000 0.913 103 K HN 0.752 nan 8.250 nan 0.000 0.493 104 A N 2.892 125.722 122.820 0.015 0.000 1.948 104 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 104 A C 1.369 178.967 177.584 0.023 0.000 1.177 104 A CA 2.256 54.303 52.037 0.017 0.000 0.636 104 A CB -0.475 18.530 19.000 0.008 0.000 0.815 104 A HN 0.901 nan 8.150 nan 0.000 0.449 105 D N -1.587 118.826 120.400 0.022 0.000 2.324 105 D HA -0.000 4.639 4.640 -0.000 0.000 0.235 105 D C 1.038 177.359 176.300 0.035 0.000 1.095 105 D CA 0.459 54.474 54.000 0.024 0.000 0.871 105 D CB 0.044 40.855 40.800 0.019 0.000 0.906 105 D HN 0.313 nan 8.370 nan 0.000 0.522 106 K N -0.623 119.805 120.400 0.047 0.000 2.412 106 K HA 0.148 4.468 4.320 -0.000 0.000 0.202 106 K C 0.125 176.766 176.600 0.068 0.000 1.102 106 K CA -0.288 56.038 56.287 0.066 0.000 1.027 106 K CB 0.447 33.001 32.500 0.091 0.000 0.931 106 K HN 0.019 nan 8.250 nan 0.000 0.557 107 N N 0.949 119.683 118.700 0.056 0.000 2.443 107 N HA 0.366 5.106 4.740 -0.000 0.000 0.295 107 N C -1.230 174.301 175.510 0.034 0.000 1.076 107 N CA -0.206 52.874 53.050 0.050 0.000 0.919 107 N CB 1.594 40.110 38.487 0.048 0.000 1.176 107 N HN 0.041 nan 8.380 nan 0.000 0.487 108 A N 0.682 123.520 122.820 0.029 0.000 2.306 108 A HA 0.855 5.175 4.320 -0.000 0.000 0.330 108 A C 0.611 178.207 177.584 0.021 0.000 1.146 108 A CA 0.256 52.306 52.037 0.022 0.000 0.827 108 A CB 0.277 19.288 19.000 0.018 0.000 1.178 108 A HN 0.926 nan 8.150 nan 0.000 0.490 109 G N -0.675 108.135 108.800 0.018 0.000 2.610 109 G HA2 0.010 3.970 3.960 -0.000 0.000 0.304 109 G HA3 0.010 3.970 3.960 -0.000 0.000 0.304 109 G C -0.373 174.538 174.900 0.019 0.000 1.309 109 G CA -0.328 44.783 45.100 0.019 0.000 0.906 109 G HN 1.438 nan 8.290 nan 0.000 0.521 110 L N 0.760 121.996 121.223 0.020 0.000 2.418 110 L HA 0.520 4.860 4.340 -0.000 0.000 0.274 110 L C 0.371 177.271 176.870 0.049 0.000 1.135 110 L CA -0.191 54.657 54.840 0.014 0.000 0.870 110 L CB -0.299 41.750 42.059 -0.017 0.000 1.154 110 L HN 0.484 nan 8.230 nan 0.000 0.462 111 L N 5.639 126.885 121.223 0.037 0.000 2.313 111 L HA 0.568 4.908 4.340 -0.000 0.000 0.268 111 L C -0.419 176.485 176.870 0.057 0.000 1.010 111 L CA -0.877 53.992 54.840 0.048 0.000 0.814 111 L CB 2.145 44.220 42.059 0.027 0.000 1.304 111 L HN 0.486 nan 8.230 nan 0.000 0.441 112 I N 1.319 121.922 120.570 0.054 0.000 2.406 112 I HA 0.403 4.573 4.170 -0.000 0.000 0.290 112 I C -0.268 175.855 176.117 0.010 0.000 0.999 112 I CA -0.588 60.738 61.300 0.044 0.000 1.124 112 I CB 1.780 39.810 38.000 0.049 0.000 1.289 112 I HN 0.645 nan 8.210 nan 0.000 0.441 113 R N 4.101 124.601 120.500 -0.000 0.000 2.540 113 R HA 0.675 5.015 4.340 -0.000 0.000 0.287 113 R C -0.186 176.096 176.300 -0.030 0.000 0.980 113 R CA -0.629 55.461 56.100 -0.017 0.000 0.966 113 R CB 1.523 31.813 30.300 -0.017 0.000 1.106 113 R HN 0.667 nan 8.270 nan 0.000 0.480 114 S N 0.889 116.561 115.700 -0.047 0.000 2.655 114 S HA 0.186 4.656 4.470 -0.000 0.000 0.265 114 S C -0.252 174.308 174.600 -0.066 0.000 1.240 114 S CA -0.778 57.385 58.200 -0.061 0.000 0.986 114 S CB 0.810 63.960 63.200 -0.083 0.000 0.985 114 S HN 0.784 nan 8.310 nan 0.000 0.562 115 E N 1.495 121.643 120.200 -0.087 0.000 3.132 115 E HA 0.308 4.658 4.350 -0.000 0.000 0.241 115 E C -2.634 173.858 176.600 -0.180 0.000 1.196 115 E CA -1.754 54.575 56.400 -0.118 0.000 0.869 115 E CB 1.111 30.738 29.700 -0.121 0.000 1.387 115 E HN 0.537 nan 8.360 nan 0.000 0.393 116 P HA -0.024 nan 4.420 nan 0.000 0.272 116 P C -0.586 176.625 177.300 -0.148 0.000 1.223 116 P CA -0.003 63.039 63.100 -0.097 0.000 0.784 116 P CB 0.615 32.299 31.700 -0.026 0.000 0.923 117 Y N -0.531 119.769 120.300 -0.001 0.000 2.426 117 Y HA 0.034 4.584 4.550 -0.000 0.000 0.344 117 Y C 1.728 177.628 175.900 0.001 0.000 1.256 117 Y CA 0.154 58.257 58.100 0.005 0.000 1.451 117 Y CB 0.110 38.575 38.460 0.009 0.000 1.342 117 Y HN 0.442 nan 8.280 nan 0.000 0.600 118 E N 2.553 122.857 120.200 0.174 0.000 2.481 118 E HA -0.055 4.294 4.350 -0.000 0.000 0.263 118 E C -0.480 176.173 176.600 0.088 0.000 0.992 118 E CA -0.477 55.981 56.400 0.097 0.000 0.938 118 E CB 0.430 30.181 29.700 0.085 0.000 0.933 118 E HN 0.541 nan 8.360 nan 0.000 0.453 119 K N 2.856 123.289 120.400 0.054 0.000 2.258 119 K HA 0.153 4.473 4.320 -0.000 0.000 0.264 119 K C -0.379 176.241 176.600 0.033 0.000 1.007 119 K CA -0.353 55.960 56.287 0.042 0.000 0.941 119 K CB 0.876 33.395 32.500 0.031 0.000 0.966 119 K HN 0.316 nan 8.250 nan 0.000 0.480 120 E N 0.369 120.583 120.200 0.024 0.000 2.242 120 E HA 0.200 4.549 4.350 -0.000 0.000 0.275 120 E C -0.830 175.778 176.600 0.013 0.000 1.002 120 E CA -0.010 56.398 56.400 0.013 0.000 0.841 120 E CB 0.721 30.422 29.700 0.001 0.000 1.109 120 E HN 0.534 nan 8.360 nan 0.000 0.394 121 Y N 0.711 121.017 120.300 0.010 0.000 2.800 121 Y HA -0.103 4.447 4.550 -0.000 0.000 0.401 121 Y C 1.510 177.418 175.900 0.014 0.000 1.040 121 Y CA 1.010 59.117 58.100 0.011 0.000 1.529 121 Y CB -2.325 nan 38.460 nan 0.000 0.998 121 Y HN 1.033 nan 8.280 nan 0.000 0.517 122 K N -0.667 119.742 120.400 0.014 0.000 2.927 122 K HA -0.040 4.279 4.320 -0.000 0.000 0.265 122 K C 0.614 177.225 176.600 0.019 0.000 1.037 122 K CA 3.183 59.479 56.287 0.016 0.000 0.783 122 K CB -2.546 nan 32.500 nan 0.000 1.211 122 K HN 2.790 nan 8.250 nan 0.000 0.470 123 E N -1.088 119.124 120.200 0.020 0.000 3.837 123 E HA 0.832 5.182 4.350 -0.000 0.000 0.280 123 E C 0.763 177.378 176.600 0.025 0.000 1.282 123 E CA -0.022 56.392 56.400 0.023 0.000 1.431 123 E CB 0.367 nan 29.700 nan 0.000 1.509 123 E HN 1.810 nan 8.360 nan 0.000 0.728 124 A N -0.028 122.809 122.820 0.028 0.000 2.736 124 A HA 0.631 4.951 4.320 -0.000 0.000 0.335 124 A C 0.699 178.300 177.584 0.029 0.000 1.446 124 A CA 0.242 52.298 52.037 0.031 0.000 1.028 124 A CB -1.047 nan 19.000 nan 0.000 1.154 124 A HN 1.955 nan 8.150 nan 0.000 0.507 125 A N 3.810 126.645 122.820 0.025 0.000 2.355 125 A HA 0.167 4.487 4.320 -0.000 0.000 0.309 125 A C -1.907 175.689 177.584 0.020 0.000 0.864 125 A CA 0.114 52.164 52.037 0.021 0.000 1.274 125 A CB -0.886 18.124 19.000 0.017 0.000 0.690 125 A HN 0.604 nan 8.150 nan 0.000 0.335 126 P HA 0.377 nan 4.420 nan 0.000 0.275 126 P C -0.473 176.827 177.300 0.001 0.000 1.228 126 P CA -0.115 62.994 63.100 0.014 0.000 0.786 126 P CB 0.671 32.384 31.700 0.021 0.000 0.927 127 E N 0.577 120.771 120.200 -0.010 0.000 2.156 127 E HA 0.346 4.696 4.350 -0.000 0.000 0.279 127 E C -0.695 175.884 176.600 -0.037 0.000 0.965 127 E CA -0.974 55.414 56.400 -0.019 0.000 0.789 127 E CB 1.135 30.823 29.700 -0.020 0.000 1.098 127 E HN 0.077 nan 8.360 nan 0.000 0.397 128 V N 4.848 124.743 119.914 -0.032 0.000 2.508 128 V HA 0.138 4.258 4.120 -0.000 0.000 0.281 128 V C 0.129 176.196 176.094 -0.045 0.000 1.041 128 V CA 0.036 62.312 62.300 -0.041 0.000 1.016 128 V CB 0.321 32.126 31.823 -0.030 0.000 0.984 128 V HN 0.679 nan 8.190 nan 0.000 0.478 129 M N 4.189 123.750 119.600 -0.065 0.000 2.724 129 M HA 0.636 5.116 4.480 -0.000 0.000 0.310 129 M C -0.075 176.192 176.300 -0.055 0.000 1.217 129 M CA -0.408 54.848 55.300 -0.073 0.000 0.894 129 M CB 2.241 34.756 32.600 -0.143 0.000 1.719 129 M HN 0.805 nan 8.290 nan 0.000 0.479 130 T N -0.394 114.140 114.554 -0.034 0.000 2.896 130 T HA 0.916 5.266 4.350 -0.000 0.000 0.297 130 T C -0.484 174.212 174.700 -0.006 0.000 1.108 130 T CA -0.840 61.251 62.100 -0.015 0.000 1.004 130 T CB 2.023 70.893 68.868 0.004 0.000 1.159 130 T HN 0.708 nan 8.240 nan 0.000 0.499 131 I N -1.656 118.912 120.570 -0.004 0.000 3.108 131 I HA 0.716 4.886 4.170 -0.000 0.000 0.312 131 I C -0.212 175.914 176.117 0.014 0.000 1.095 131 I CA -1.731 59.569 61.300 0.000 0.000 1.000 131 I CB 2.163 40.152 38.000 -0.019 0.000 1.229 131 I HN 0.728 nan 8.210 nan 0.000 0.454 132 R N 1.525 122.034 120.500 0.015 0.000 2.438 132 R HA 0.167 4.507 4.340 -0.000 0.000 0.287 132 R C -0.495 175.836 176.300 0.052 0.000 1.077 132 R CA -0.307 55.817 56.100 0.040 0.000 1.034 132 R CB 0.363 30.681 30.300 0.031 0.000 0.993 132 R HN 0.816 nan 8.270 nan 0.000 0.459 133 H N 2.295 121.360 119.070 -0.009 0.000 2.975 133 H HA 0.135 4.691 4.556 -0.000 0.000 0.303 133 H C 1.015 176.339 175.328 -0.007 0.000 1.023 133 H CA 1.787 57.829 56.048 -0.010 0.000 1.473 133 H CB 0.595 30.352 29.762 -0.009 0.000 1.498 133 H HN 0.898 nan 8.280 nan 0.000 0.549 134 G N 2.842 111.464 108.800 -0.296 0.000 2.175 134 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.244 134 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.244 134 G C 1.418 176.282 174.900 -0.059 0.000 0.982 134 G CA 0.842 45.848 45.100 -0.157 0.000 0.641 134 G HN 0.857 nan 8.290 nan 0.000 0.527 135 S N -0.703 114.969 115.700 -0.046 0.000 2.402 135 S HA 0.272 4.742 4.470 -0.000 0.000 0.229 135 S C 1.000 175.611 174.600 0.018 0.000 1.021 135 S CA 1.111 59.310 58.200 -0.001 0.000 0.974 135 S CB 0.176 63.370 63.200 -0.009 0.000 0.800 135 S HN 0.643 nan 8.310 nan 0.000 0.484 136 I N 1.882 122.396 120.570 -0.094 0.000 2.382 136 I HA 0.504 4.674 4.170 -0.000 0.000 0.286 136 I C 0.773 176.765 176.117 -0.210 0.000 1.002 136 I CA -0.757 60.400 61.300 -0.238 0.000 1.135 136 I CB 1.555 39.395 38.000 -0.265 0.000 1.288 136 I HN 0.254 nan 8.210 nan 0.000 0.448 137 G N 5.531 114.218 108.800 -0.187 0.000 2.580 137 G HA2 0.330 4.289 3.960 -0.000 0.000 0.278 137 G HA3 0.330 4.289 3.960 -0.000 0.000 0.278 137 G C -0.320 174.507 174.900 -0.122 0.000 1.212 137 G CA -0.640 44.394 45.100 -0.111 0.000 0.939 137 G HN 0.499 nan 8.290 nan 0.000 0.513 138 K N 1.046 121.399 120.400 -0.078 0.000 2.295 138 K HA 0.066 4.386 4.320 -0.000 0.000 0.270 138 K C 0.014 176.583 176.600 -0.052 0.000 1.011 138 K CA -0.250 55.998 56.287 -0.064 0.000 0.953 138 K CB 0.468 32.943 32.500 -0.042 0.000 0.956 138 K HN 0.614 nan 8.250 nan 0.000 0.477 139 N N 0.367 119.037 118.700 -0.049 0.000 2.727 139 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 139 N C -0.944 174.539 175.510 -0.045 0.000 1.048 139 N CA 0.684 53.712 53.050 -0.037 0.000 0.714 139 N CB -1.286 37.190 38.487 -0.018 0.000 0.959 139 N HN 0.434 nan 8.380 nan 0.000 0.544 140 S N 0.311 115.952 115.700 -0.098 0.000 2.617 140 S HA 0.429 4.899 4.470 -0.000 0.000 0.269 140 S C 0.806 175.349 174.600 -0.096 0.000 1.292 140 S CA -0.520 57.595 58.200 -0.140 0.000 1.010 140 S CB 1.634 64.578 63.200 -0.428 0.000 0.944 140 S HN 0.187 nan 8.310 nan 0.000 0.536 141 R N 1.210 121.680 120.500 -0.051 0.000 2.388 141 R HA 0.489 4.829 4.340 -0.000 0.000 0.314 141 R C -1.623 174.650 176.300 -0.045 0.000 0.959 141 R CA -0.468 55.609 56.100 -0.040 0.000 0.851 141 R CB 1.334 31.627 30.300 -0.012 0.000 1.168 141 R HN 0.312 nan 8.270 nan 0.000 0.472 142 V N 4.027 123.898 119.914 -0.071 0.000 2.384 142 V HA 0.273 4.393 4.120 -0.000 0.000 0.287 142 V C 0.195 176.233 176.094 -0.093 0.000 1.020 142 V CA -0.898 61.359 62.300 -0.072 0.000 0.850 142 V CB 1.924 33.697 31.823 -0.083 0.000 0.987 142 V HN 0.431 nan 8.190 nan 0.000 0.436 143 V N 6.740 126.571 119.914 -0.138 0.000 2.461 143 V HA 0.351 4.471 4.120 -0.000 0.000 0.275 143 V C 0.127 176.152 176.094 -0.116 0.000 1.047 143 V CA -0.264 61.925 62.300 -0.185 0.000 0.955 143 V CB 1.242 32.822 31.823 -0.404 0.000 0.988 143 V HN 0.606 nan 8.190 nan 0.000 0.471 144 L N 6.277 127.431 121.223 -0.115 0.000 2.325 144 L HA 0.666 5.006 4.340 -0.000 0.000 0.279 144 L C -0.337 176.354 176.870 -0.299 0.000 1.054 144 L CA -0.284 54.459 54.840 -0.161 0.000 0.804 144 L CB 1.573 43.603 42.059 -0.047 0.000 1.200 144 L HN 0.546 nan 8.230 nan 0.000 0.436 145 I N 1.818 122.084 120.570 -0.507 0.000 2.722 145 I HA 0.504 4.673 4.170 -0.000 0.000 0.295 145 I C -1.726 174.056 176.117 -0.557 0.000 1.161 145 I CA -0.103 60.978 61.300 -0.365 0.000 1.032 145 I CB 2.374 40.348 38.000 -0.043 0.000 1.244 145 I HN 0.587 nan 8.210 nan 0.000 0.421 146 D N 3.338 123.553 120.400 -0.308 0.000 2.639 146 D HA 0.196 4.836 4.640 -0.000 0.000 0.271 146 D C -0.266 176.036 176.300 0.003 0.000 1.254 146 D CA -0.183 53.759 54.000 -0.098 0.000 0.810 146 D CB 1.784 42.564 40.800 -0.033 0.000 1.351 146 D HN 0.616 nan 8.370 nan 0.000 0.427 147 D N -0.416 120.048 120.400 0.107 0.000 2.137 147 D HA -0.026 4.614 4.640 -0.000 0.000 0.202 147 D C 0.346 176.671 176.300 0.043 0.000 0.970 147 D CA 0.947 54.996 54.000 0.082 0.000 0.837 147 D CB 0.171 41.126 40.800 0.259 0.000 0.981 147 D HN 0.082 nan 8.370 nan 0.000 0.475 148 V N 0.867 120.816 119.914 0.059 0.000 2.638 148 V HA 0.332 4.452 4.120 -0.000 0.000 0.306 148 V C -0.813 175.316 176.094 0.060 0.000 1.052 148 V CA -1.080 61.237 62.300 0.029 0.000 0.885 148 V CB 2.199 34.013 31.823 -0.017 0.000 0.999 148 V HN 0.119 nan 8.190 nan 0.000 0.424 149 L N 4.569 125.823 121.223 0.052 0.000 2.262 149 L HA 0.803 5.143 4.340 -0.000 0.000 0.288 149 L C 0.451 177.343 176.870 0.037 0.000 1.035 149 L CA 0.539 55.427 54.840 0.080 0.000 0.820 149 L CB 0.882 43.008 42.059 0.111 0.000 1.204 149 L HN 0.820 nan 8.230 nan 0.000 0.424 150 A N 2.648 125.493 122.820 0.042 0.000 2.759 150 A HA 0.215 4.535 4.320 -0.000 0.000 0.214 150 A C 1.594 179.188 177.584 0.017 0.000 2.342 150 A CA 0.764 52.816 52.037 0.026 0.000 1.364 150 A CB -0.551 18.467 19.000 0.030 0.000 1.221 150 A HN 0.681 nan 8.150 nan 0.000 0.468 151 T N -3.396 111.171 114.554 0.022 0.000 2.951 151 T HA 0.347 4.697 4.350 -0.000 0.000 0.268 151 T C 1.469 176.162 174.700 -0.013 0.000 1.073 151 T CA 1.634 63.733 62.100 -0.001 0.000 1.134 151 T CB -0.072 68.801 68.868 0.009 0.000 0.884 151 T HN 2.141 nan 8.240 nan 0.000 0.479 152 G N 0.009 108.823 108.800 0.024 0.000 2.179 152 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.220 152 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.220 152 G C 1.093 176.022 174.900 0.049 0.000 0.990 152 G CA 0.096 45.224 45.100 0.045 0.000 0.646 152 G HN 0.880 nan 8.290 nan 0.000 0.517 153 G N 0.211 109.031 108.800 0.034 0.000 2.446 153 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.217 153 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.217 153 G C 1.688 176.580 174.900 -0.013 0.000 1.168 153 G CA 2.496 47.611 45.100 0.024 0.000 0.771 153 G HN 0.691 nan 8.290 nan 0.000 0.551 154 T N 1.789 116.335 114.554 -0.013 0.000 2.737 154 T HA 0.038 4.388 4.350 -0.000 0.000 0.265 154 T C 2.841 177.429 174.700 -0.186 0.000 1.038 154 T CA 1.552 63.580 62.100 -0.120 0.000 1.144 154 T CB -0.506 68.352 68.868 -0.017 0.000 0.866 154 T HN 0.376 nan 8.240 nan 0.000 0.434 155 A N 1.574 124.454 122.820 0.099 0.000 1.892 155 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 155 A C 2.259 179.862 177.584 0.032 0.000 1.188 155 A CA 1.554 53.731 52.037 0.234 0.000 0.631 155 A CB -0.940 18.264 19.000 0.339 0.000 0.822 155 A HN 0.394 nan 8.150 nan 0.000 0.447 156 L N -0.189 121.020 121.223 -0.022 0.000 2.083 156 L HA -0.075 4.265 4.340 -0.000 0.000 0.209 156 L C 2.491 179.275 176.870 -0.143 0.000 1.083 156 L CA 2.375 57.146 54.840 -0.114 0.000 0.752 156 L CB -0.802 41.226 42.059 -0.052 0.000 0.899 156 L HN 0.296 nan 8.230 nan 0.000 0.433 157 S N -0.302 115.307 115.700 -0.151 0.000 2.368 157 S HA -0.125 4.345 4.470 -0.000 0.000 0.225 157 S C 1.897 176.383 174.600 -0.191 0.000 1.030 157 S CA 1.118 59.213 58.200 -0.175 0.000 0.999 157 S CB -0.852 62.217 63.200 -0.218 0.000 0.844 157 S HN 0.706 nan 8.310 nan 0.000 0.459 158 G N 1.715 110.363 108.800 -0.253 0.000 2.446 158 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 158 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 158 G C 1.332 176.205 174.900 -0.045 0.000 1.168 158 G CA 0.750 45.782 45.100 -0.114 0.000 0.771 158 G HN 0.447 nan 8.290 nan 0.000 0.551 159 L N -0.170 121.002 121.223 -0.084 0.000 2.042 159 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 159 L C 3.156 179.990 176.870 -0.060 0.000 1.076 159 L CA 1.427 56.197 54.840 -0.117 0.000 0.749 159 L CB -0.578 41.281 42.059 -0.333 0.000 0.893 159 L HN 0.286 nan 8.230 nan 0.000 0.432 160 Q N -0.145 119.608 119.800 -0.079 0.000 2.124 160 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 160 Q C 2.362 178.359 176.000 -0.004 0.000 0.977 160 Q CA 1.245 57.047 55.803 -0.001 0.000 0.850 160 Q CB -0.101 28.622 28.738 -0.024 0.000 0.901 160 Q HN 0.521 nan 8.270 nan 0.000 0.429 161 L N -0.440 120.762 121.223 -0.035 0.000 2.109 161 L HA -0.120 4.220 4.340 -0.000 0.000 0.207 161 L C 2.240 179.089 176.870 -0.035 0.000 1.086 161 L CA 0.466 55.285 54.840 -0.035 0.000 0.760 161 L CB -0.223 41.806 42.059 -0.049 0.000 0.910 161 L HN 0.069 nan 8.230 nan 0.000 0.437 162 V N 0.630 120.526 119.914 -0.029 0.000 2.379 162 V HA -0.253 3.867 4.120 -0.000 0.000 0.245 162 V C 2.528 178.606 176.094 -0.026 0.000 1.044 162 V CA 2.051 64.326 62.300 -0.041 0.000 1.036 162 V CB -0.574 31.229 31.823 -0.034 0.000 0.664 162 V HN 0.631 nan 8.190 nan 0.000 0.453 163 E N 1.534 121.742 120.200 0.014 0.000 2.106 163 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 163 E C 2.073 178.680 176.600 0.011 0.000 0.984 163 E CA 1.466 57.887 56.400 0.034 0.000 0.806 163 E CB -0.436 29.327 29.700 0.105 0.000 0.750 163 E HN 0.472 nan 8.360 nan 0.000 0.458 164 A N 1.063 123.887 122.820 0.006 0.000 2.019 164 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 164 A C 2.223 179.789 177.584 -0.029 0.000 1.164 164 A CA 1.435 53.471 52.037 -0.003 0.000 0.644 164 A CB -0.412 18.589 19.000 0.001 0.000 0.805 164 A HN 0.285 nan 8.150 nan 0.000 0.449 165 S N -1.356 114.309 115.700 -0.058 0.000 2.603 165 S HA 0.332 4.802 4.470 -0.000 0.000 0.220 165 S C 1.386 175.931 174.600 -0.090 0.000 0.967 165 S CA 0.721 58.857 58.200 -0.106 0.000 0.920 165 S CB -0.106 63.012 63.200 -0.136 0.000 0.773 165 S HN 1.598 nan 8.310 nan 0.000 0.529 166 G N 1.143 109.910 108.800 -0.055 0.000 2.147 166 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.244 166 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.244 166 G C 0.061 174.930 174.900 -0.052 0.000 1.005 166 G CA 0.133 45.207 45.100 -0.044 0.000 0.713 166 G HN 0.845 nan 8.290 nan 0.000 0.515 167 A N -0.845 121.938 122.820 -0.063 0.000 2.309 167 A HA 0.881 5.200 4.320 -0.000 0.000 0.317 167 A C 0.024 177.580 177.584 -0.046 0.000 1.134 167 A CA -0.478 51.513 52.037 -0.076 0.000 0.866 167 A CB 1.074 19.995 19.000 -0.132 0.000 1.329 167 A HN 0.367 nan 8.150 nan 0.000 0.477 168 E N -0.317 119.854 120.200 -0.048 0.000 2.204 168 E HA 0.480 4.830 4.350 -0.000 0.000 0.276 168 E C -1.249 175.332 176.600 -0.033 0.000 0.974 168 E CA -0.674 55.711 56.400 -0.024 0.000 0.815 168 E CB 2.005 31.695 29.700 -0.017 0.000 1.119 168 E HN 0.317 nan 8.360 nan 0.000 0.393 169 V N 4.081 123.984 119.914 -0.017 0.000 2.432 169 V HA -0.005 4.114 4.120 -0.000 0.000 0.271 169 V C 1.099 177.173 176.094 -0.033 0.000 1.046 169 V CA -0.034 62.245 62.300 -0.035 0.000 0.945 169 V CB 1.230 33.029 31.823 -0.039 0.000 0.992 169 V HN 0.648 nan 8.190 nan 0.000 0.471 170 V N 4.111 123.997 119.914 -0.046 0.000 2.255 170 V HA -0.012 4.108 4.120 -0.000 0.000 0.243 170 V C 0.765 176.842 176.094 -0.027 0.000 1.038 170 V CA 1.789 64.072 62.300 -0.029 0.000 1.008 170 V CB -0.433 31.361 31.823 -0.049 0.000 0.645 170 V HN 1.092 nan 8.190 nan 0.000 0.449 171 E N -1.329 118.832 120.200 -0.065 0.000 2.417 171 E HA 0.386 4.736 4.350 -0.000 0.000 0.280 171 E C -1.063 175.439 176.600 -0.163 0.000 1.112 171 E CA -0.889 55.448 56.400 -0.105 0.000 0.863 171 E CB 1.359 31.054 29.700 -0.009 0.000 1.346 171 E HN 0.076 nan 8.360 nan 0.000 0.443 172 M N 2.089 121.513 119.600 -0.292 0.000 2.129 172 M HA 0.376 4.856 4.480 -0.000 0.000 0.348 172 M C -1.907 174.330 176.300 -0.104 0.000 1.116 172 M CA -0.586 54.558 55.300 -0.260 0.000 1.022 172 M CB 1.431 33.727 32.600 -0.506 0.000 1.599 172 M HN 0.436 nan 8.290 nan 0.000 0.449 173 V N 4.556 124.436 119.914 -0.057 0.000 2.513 173 V HA 0.843 4.963 4.120 -0.000 0.000 0.299 173 V C -0.377 175.697 176.094 -0.034 0.000 1.035 173 V CA -0.567 61.738 62.300 0.008 0.000 0.889 173 V CB 1.580 33.441 31.823 0.065 0.000 0.988 173 V HN 0.970 nan 8.190 nan 0.000 0.440 174 S N 3.912 119.607 115.700 -0.008 0.000 2.570 174 S HA 0.633 5.103 4.470 -0.000 0.000 0.286 174 S C 0.517 175.072 174.600 -0.074 0.000 1.099 174 S CA -0.835 57.339 58.200 -0.044 0.000 0.913 174 S CB 1.904 65.111 63.200 0.011 0.000 1.085 174 S HN 0.301 nan 8.310 nan 0.000 0.480 175 I N 0.334 120.817 120.570 -0.146 0.000 2.202 175 I HA 0.133 4.302 4.170 -0.000 0.000 0.242 175 I C 0.828 176.946 176.117 0.002 0.000 1.091 175 I CA 1.198 62.415 61.300 -0.138 0.000 1.368 175 I CB -1.093 36.757 38.000 -0.249 0.000 1.058 175 I HN 0.593 nan 8.210 nan 0.000 0.410 176 L N -0.549 120.688 121.223 0.024 0.000 2.334 176 L HA 0.524 4.863 4.340 -0.000 0.000 0.273 176 L C -0.184 176.665 176.870 -0.034 0.000 1.013 176 L CA 0.110 54.935 54.840 -0.026 0.000 0.816 176 L CB 1.869 43.841 42.059 -0.145 0.000 1.278 176 L HN -0.001 nan 8.230 nan 0.000 0.431 177 T N 4.608 119.136 114.554 -0.044 0.000 2.900 177 T HA 0.633 4.983 4.350 -0.000 0.000 0.295 177 T C -0.886 173.789 174.700 -0.042 0.000 1.044 177 T CA -0.412 61.675 62.100 -0.022 0.000 0.995 177 T CB 0.790 69.664 68.868 0.009 0.000 1.072 177 T HN 0.450 nan 8.240 nan 0.000 0.473 178 I N 6.346 126.901 120.570 -0.026 0.000 2.503 178 I HA 0.291 4.460 4.170 -0.000 0.000 0.277 178 I C -1.769 174.362 176.117 0.024 0.000 1.078 178 I CA -2.290 59.003 61.300 -0.013 0.000 1.184 178 I CB 1.829 39.826 38.000 -0.006 0.000 1.353 178 I HN 0.468 nan 8.210 nan 0.000 0.490 179 P HA -0.241 nan 4.420 nan 0.000 0.216 179 P C 1.671 179.000 177.300 0.048 0.000 1.150 179 P CA 1.434 64.544 63.100 0.017 0.000 0.843 179 P CB 0.087 31.797 31.700 0.016 0.000 0.787 180 F N 0.080 119.989 119.950 -0.068 0.000 2.202 180 F HA -0.156 4.371 4.527 -0.000 0.000 0.301 180 F C 1.650 177.414 175.800 -0.060 0.000 1.082 180 F CA 1.294 59.257 58.000 -0.062 0.000 1.313 180 F CB -0.592 38.367 39.000 -0.067 0.000 1.024 180 F HN -0.217 nan 8.300 nan 0.000 0.495 181 L N 0.483 121.738 121.223 0.053 0.000 2.492 181 L HA -0.010 4.330 4.340 -0.000 0.000 0.223 181 L C 0.892 177.680 176.870 -0.137 0.000 1.132 181 L CA 0.518 55.313 54.840 -0.075 0.000 0.850 181 L CB -0.533 41.556 42.059 0.050 0.000 0.966 181 L HN 0.082 nan 8.230 nan 0.000 0.454 182 K N -0.823 119.502 120.400 -0.126 0.000 3.117 182 K HA -0.254 4.066 4.320 -0.000 0.000 0.269 182 K C 1.193 177.699 176.600 -0.156 0.000 1.098 182 K CA 0.277 56.481 56.287 -0.139 0.000 0.785 182 K CB -1.630 30.776 32.500 -0.157 0.000 1.242 182 K HN 0.397 nan 8.250 nan 0.000 0.491 183 A N 0.640 123.357 122.820 -0.172 0.000 1.902 183 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 183 A C 2.377 179.705 177.584 -0.427 0.000 1.181 183 A CA 1.986 53.886 52.037 -0.228 0.000 0.623 183 A CB -0.383 18.511 19.000 -0.177 0.000 0.818 183 A HN 0.619 nan 8.150 nan 0.000 0.443 184 A N -0.537 121.929 122.820 -0.590 0.000 1.873 184 A HA -0.176 4.144 4.320 -0.000 0.000 0.215 184 A C 2.058 179.506 177.584 -0.227 0.000 1.186 184 A CA 1.754 53.269 52.037 -0.870 0.000 0.616 184 A CB -0.619 18.008 19.000 -0.621 0.000 0.823 184 A HN 0.644 nan 8.150 nan 0.000 0.442 185 E N -0.335 119.821 120.200 -0.072 0.000 2.058 185 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 185 E C 2.326 178.920 176.600 -0.010 0.000 0.997 185 E CA 1.265 57.676 56.400 0.018 0.000 0.801 185 E CB -0.113 29.562 29.700 -0.040 0.000 0.746 185 E HN 0.563 nan 8.360 nan 0.000 0.450 186 R N -0.017 120.429 120.500 -0.090 0.000 2.066 186 R HA -0.080 4.259 4.340 -0.000 0.000 0.232 186 R C 2.549 178.810 176.300 -0.065 0.000 1.131 186 R CA 1.353 57.401 56.100 -0.086 0.000 0.955 186 R CB -0.282 29.950 30.300 -0.114 0.000 0.851 186 R HN 0.296 nan 8.270 nan 0.000 0.432 187 I N 0.056 120.556 120.570 -0.116 0.000 2.361 187 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 187 I C 2.047 178.204 176.117 0.067 0.000 1.133 187 I CA 1.076 62.347 61.300 -0.048 0.000 1.413 187 I CB -0.327 37.627 38.000 -0.077 0.000 1.073 187 I HN 0.241 nan 8.210 nan 0.000 0.424 188 H N -0.037 119.088 119.070 0.093 0.000 2.491 188 H HA -0.033 4.522 4.556 -0.000 0.000 0.290 188 H C 2.385 177.758 175.328 0.074 0.000 1.050 188 H CA 1.636 57.753 56.048 0.116 0.000 1.309 188 H CB 0.088 29.887 29.762 0.061 0.000 1.392 188 H HN 0.393 nan 8.280 nan 0.000 0.554 189 S N -0.836 114.951 115.700 0.145 0.000 2.511 189 S HA 0.024 4.494 4.470 -0.000 0.000 0.214 189 S C 1.167 175.795 174.600 0.047 0.000 0.997 189 S CA -0.266 57.978 58.200 0.072 0.000 0.908 189 S CB 0.215 63.431 63.200 0.027 0.000 0.803 189 S HN 0.085 nan 8.310 nan 0.000 0.504 190 T N 2.279 116.872 114.554 0.065 0.000 2.900 190 T HA 0.432 4.782 4.350 -0.000 0.000 0.307 190 T C 0.775 175.538 174.700 0.105 0.000 1.065 190 T CA 0.670 62.789 62.100 0.031 0.000 1.105 190 T CB 0.114 68.978 68.868 -0.006 0.000 0.979 190 T HN 1.416 nan 8.240 nan 0.000 0.544 191 A N 2.292 125.171 122.820 0.099 0.000 2.640 191 A HA 0.009 4.329 4.320 -0.000 0.000 0.300 191 A C 1.514 179.101 177.584 0.005 0.000 1.499 191 A CA 1.348 53.446 52.037 0.101 0.000 0.759 191 A CB -2.199 16.892 19.000 0.152 0.000 1.048 191 A HN 2.532 nan 8.150 nan 0.000 0.450 192 G N -1.923 106.883 108.800 0.009 0.000 2.179 192 G HA2 0.228 4.188 3.960 -0.000 0.000 0.257 192 G HA3 0.228 4.188 3.960 -0.000 0.000 0.257 192 G C 1.202 176.093 174.900 -0.015 0.000 1.010 192 G CA 0.963 46.059 45.100 -0.006 0.000 0.736 192 G HN 2.997 nan 8.290 nan 0.000 0.513 193 G N -0.894 107.905 108.800 -0.002 0.000 2.136 193 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.242 193 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.242 193 G C 1.091 175.963 174.900 -0.046 0.000 0.989 193 G CA 1.241 46.350 45.100 0.014 0.000 0.682 193 G HN 1.140 nan 8.290 nan 0.000 0.522 194 R N -0.785 119.603 120.500 -0.185 0.000 2.139 194 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 194 R C 1.273 177.321 176.300 -0.420 0.000 1.145 194 R CA 1.934 57.802 56.100 -0.386 0.000 0.976 194 R CB -0.192 29.702 30.300 -0.676 0.000 0.866 194 R HN 0.571 nan 8.270 nan 0.000 0.449 195 Y N -0.260 120.095 120.300 0.093 0.000 2.658 195 Y HA 0.213 4.763 4.550 -0.000 0.000 0.276 195 Y C 1.492 177.514 175.900 0.202 0.000 1.167 195 Y CA -0.361 57.803 58.100 0.108 0.000 1.230 195 Y CB 0.097 38.607 38.460 0.082 0.000 1.144 195 Y HN -0.036 nan 8.280 nan 0.000 0.529 196 K N 0.857 121.431 120.400 0.291 0.000 2.152 196 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 196 K C 0.833 177.666 176.600 0.390 0.000 1.048 196 K CA 1.552 58.064 56.287 0.375 0.000 0.933 196 K CB 0.084 32.676 32.500 0.153 0.000 0.721 196 K HN 0.252 nan 8.250 nan 0.000 0.447 197 N N 0.507 119.363 118.700 0.260 0.000 2.322 197 N HA 0.017 4.757 4.740 -0.000 0.000 0.194 197 N C -0.811 174.831 175.510 0.220 0.000 1.126 197 N CA 0.117 53.285 53.050 0.196 0.000 0.845 197 N CB 0.673 39.226 38.487 0.111 0.000 0.976 197 N HN -0.081 nan 8.380 nan 0.000 0.475 198 V N 1.766 121.858 119.914 0.296 0.000 2.470 198 V HA 0.101 4.221 4.120 -0.000 0.000 0.276 198 V C 0.905 177.139 176.094 0.232 0.000 1.040 198 V CA -0.483 61.908 62.300 0.151 0.000 1.008 198 V CB 0.727 32.568 31.823 0.030 0.000 0.990 198 V HN 0.087 nan 8.190 nan 0.000 0.477 199 R N 4.266 124.813 120.500 0.079 0.000 2.340 199 R HA 0.392 4.732 4.340 -0.000 0.000 0.300 199 R C -1.265 175.006 176.300 -0.048 0.000 1.069 199 R CA -0.299 55.880 56.100 0.132 0.000 0.984 199 R CB 0.440 30.791 30.300 0.086 0.000 1.003 199 R HN 0.501 nan 8.270 nan 0.000 0.459 200 F N 5.167 125.188 119.950 0.119 0.000 2.436 200 F HA 0.429 4.956 4.527 -0.000 0.000 0.340 200 F C 0.012 175.856 175.800 0.072 0.000 1.113 200 F CA -0.874 57.173 58.000 0.079 0.000 1.022 200 F CB 1.389 40.431 39.000 0.070 0.000 1.128 200 F HN 0.208 nan 8.300 nan 0.000 0.466 201 I N 2.613 123.295 120.570 0.187 0.000 2.406 201 I HA 0.507 4.676 4.170 -0.000 0.000 0.290 201 I C 0.299 176.483 176.117 0.112 0.000 0.999 201 I CA -0.722 60.659 61.300 0.135 0.000 1.124 201 I CB 1.143 39.213 38.000 0.116 0.000 1.289 201 I HN 0.614 nan 8.210 nan 0.000 0.441 202 G N 4.754 113.601 108.800 0.078 0.000 2.448 202 G HA2 0.544 4.504 3.960 -0.000 0.000 0.324 202 G HA3 0.544 4.504 3.960 -0.000 0.000 0.324 202 G C 0.056 174.945 174.900 -0.018 0.000 1.203 202 G CA -0.263 44.857 45.100 0.032 0.000 0.954 202 G HN 0.389 nan 8.290 nan 0.000 0.480 203 L N 0.139 121.332 121.223 -0.049 0.000 2.463 203 L HA 0.488 4.828 4.340 -0.000 0.000 0.219 203 L C 0.286 177.105 176.870 -0.085 0.000 1.088 203 L CA 0.424 55.195 54.840 -0.115 0.000 0.849 203 L CB -0.409 41.567 42.059 -0.138 0.000 1.012 203 L HN 0.418 nan 8.230 nan 0.000 0.468 204 L N -1.921 119.281 121.223 -0.036 0.000 2.513 204 L HA 0.450 4.790 4.340 -0.000 0.000 0.261 204 L C -0.380 176.467 176.870 -0.037 0.000 0.945 204 L CA -0.112 54.715 54.840 -0.021 0.000 0.848 204 L CB 2.031 44.109 42.059 0.032 0.000 1.334 204 L HN -0.181 nan 8.230 nan 0.000 0.407 205 S N 2.063 117.738 115.700 -0.041 0.000 2.562 205 S HA 0.193 4.663 4.470 -0.000 0.000 0.275 205 S C 0.885 175.433 174.600 -0.087 0.000 1.281 205 S CA -0.138 58.030 58.200 -0.054 0.000 1.045 205 S CB 0.911 64.088 63.200 -0.038 0.000 0.962 205 S HN 0.838 nan 8.310 nan 0.000 0.503 206 E N 2.582 122.711 120.200 -0.118 0.000 2.204 206 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 206 E C 0.438 176.943 176.600 -0.158 0.000 0.990 206 E CA 1.210 57.505 56.400 -0.175 0.000 0.821 206 E CB -0.110 29.472 29.700 -0.196 0.000 0.750 206 E HN 0.728 nan 8.360 nan 0.000 0.477 207 D N 0.225 120.560 120.400 -0.108 0.000 2.263 207 D HA -0.114 4.526 4.640 -0.000 0.000 0.208 207 D C 1.837 178.095 176.300 -0.070 0.000 0.971 207 D CA 0.471 54.417 54.000 -0.090 0.000 0.867 207 D CB 0.065 40.833 40.800 -0.053 0.000 0.929 207 D HN 0.118 nan 8.370 nan 0.000 0.492 208 V N 0.655 120.534 119.914 -0.058 0.000 2.951 208 V HA -0.043 4.077 4.120 -0.000 0.000 0.255 208 V C 1.169 177.252 176.094 -0.017 0.000 1.088 208 V CA 0.350 62.631 62.300 -0.031 0.000 1.109 208 V CB -0.096 31.714 31.823 -0.021 0.000 0.724 208 V HN 0.125 nan 8.190 nan 0.000 0.471 209 L N 1.255 122.453 121.223 -0.041 0.000 2.367 209 L HA 0.344 4.684 4.340 -0.000 0.000 0.275 209 L C 0.618 177.515 176.870 0.046 0.000 1.129 209 L CA 0.188 55.036 54.840 0.014 0.000 0.839 209 L CB 0.906 42.945 42.059 -0.034 0.000 1.133 209 L HN 0.288 nan 8.230 nan 0.000 0.453 210 T N -2.203 112.442 114.554 0.152 0.000 2.807 210 T HA 0.269 4.619 4.350 -0.000 0.000 0.277 210 T C 0.663 175.553 174.700 0.318 0.000 1.006 210 T CA -0.870 61.327 62.100 0.162 0.000 1.006 210 T CB 1.394 70.311 68.868 0.083 0.000 1.274 210 T HN 0.545 nan 8.240 nan 0.000 0.569 211 E N -0.016 120.329 120.200 0.240 0.000 2.409 211 E HA -0.029 4.320 4.350 -0.000 0.000 0.198 211 E C 2.083 178.683 176.600 -0.001 0.000 1.024 211 E CA 0.709 57.221 56.400 0.187 0.000 0.861 211 E CB -0.288 29.490 29.700 0.130 0.000 0.788 211 E HN 0.718 nan 8.360 nan 0.000 0.521 212 A N 1.654 124.487 122.820 0.023 0.000 2.067 212 A HA -0.124 4.196 4.320 -0.000 0.000 0.219 212 A C 1.683 179.229 177.584 -0.063 0.000 1.158 212 A CA 0.801 52.822 52.037 -0.028 0.000 0.661 212 A CB -0.128 18.872 19.000 0.001 0.000 0.801 212 A HN 0.148 nan 8.150 nan 0.000 0.452 213 N N -0.872 117.816 118.700 -0.021 0.000 2.398 213 N HA 0.004 4.744 4.740 -0.000 0.000 0.188 213 N C 0.011 175.181 175.510 -0.567 0.000 1.122 213 N CA 0.172 53.171 53.050 -0.084 0.000 0.866 213 N CB -0.083 38.533 38.487 0.216 0.000 0.970 213 N HN 0.426 nan 8.380 nan 0.000 0.462 214 C N 1.074 119.889 119.300 -0.810 0.000 2.555 214 C HA 0.373 4.833 4.460 -0.000 0.000 0.385 214 C C 1.995 176.429 174.990 -0.926 0.000 1.296 214 C CA -0.652 57.528 59.018 -1.398 0.000 1.757 214 C CB -0.519 26.510 27.740 -1.185 0.000 2.445 214 C HN 0.483 nan 8.230 nan 0.000 0.571 215 G N 3.822 111.933 108.800 -1.148 0.000 2.623 215 G HA2 0.021 3.981 3.960 -0.000 0.000 0.214 215 G HA3 0.021 3.981 3.960 -0.000 0.000 0.214 215 G C 0.301 174.771 174.900 -0.717 0.000 1.138 215 G CA 0.059 44.558 45.100 -1.002 0.000 0.794 215 G HN 0.818 nan 8.290 nan 0.000 0.535 216 D N 0.440 120.392 120.400 -0.747 0.000 2.629 216 D HA 0.289 4.929 4.640 -0.000 0.000 0.228 216 D C 1.192 177.057 176.300 -0.724 0.000 1.127 216 D CA 0.459 53.979 54.000 -0.800 0.000 0.855 216 D CB 0.446 40.990 40.800 -0.425 0.000 1.180 216 D HN 0.247 nan 8.370 nan 0.000 0.484 217 L N 0.000 120.585 121.223 -1.063 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 54.605 54.840 -0.392 0.000 0.813 217 L CB 0.000 nan 42.059 nan 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502