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 3b7d_1_E DATA FIRST_RESID 4 DATA SEQUENCE KTVVVTTILE SPYVMMKKNH EMLEGNERYE GYCVDLAAEI AKHCGFKYKL DATA SEQUENCE TIVGDGKYGA RDADTKIWNG MVGELVYGKA DIAIAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLSKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VFDKMWTYMR SAEPSVFVRT TAEGVARVRK SKGKYAYLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGIA TPKGSSLGNA VNLAVLKLNE QGLLDKLKNK DATA SEQUENCE WWYDKGEc 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.621 176.600 0.035 0.000 0.988 4 K CA 0.000 56.300 56.287 0.021 0.000 0.838 4 K CB 0.000 32.518 32.500 0.030 0.000 1.064 5 T N 2.721 117.300 114.554 0.042 0.000 2.817 5 T HA 0.433 4.880 4.350 0.162 0.000 0.295 5 T C 0.253 174.983 174.700 0.050 0.000 0.958 5 T CA 0.070 62.212 62.100 0.069 0.000 1.157 5 T CB 0.881 69.781 68.868 0.053 0.000 0.898 5 T HN 0.293 nan 8.240 nan 0.000 0.536 6 V N 5.290 125.247 119.914 0.071 0.000 2.508 6 V HA 0.092 4.309 4.120 0.162 0.000 0.281 6 V C 0.538 176.656 176.094 0.039 0.000 1.041 6 V CA -0.498 61.782 62.300 -0.032 0.000 1.016 6 V CB 1.047 32.700 31.823 -0.284 0.000 0.984 6 V HN 0.660 nan 8.190 nan 0.000 0.478 7 V N 6.748 126.657 119.914 -0.008 0.000 2.389 7 V HA 0.182 4.400 4.120 0.162 0.000 0.264 7 V C 0.156 176.250 176.094 -0.000 0.000 1.049 7 V CA -0.254 62.053 62.300 0.011 0.000 0.932 7 V CB 1.231 33.049 31.823 -0.010 0.000 1.011 7 V HN 0.607 nan 8.190 nan 0.000 0.475 8 V N 4.516 124.457 119.914 0.046 0.000 2.350 8 V HA 0.304 4.521 4.120 0.162 0.000 0.276 8 V C 0.520 176.600 176.094 -0.023 0.000 1.028 8 V CA -0.182 62.131 62.300 0.021 0.000 0.860 8 V CB 1.570 33.448 31.823 0.092 0.000 0.990 8 V HN 0.901 nan 8.190 nan 0.000 0.453 9 T N 3.974 118.496 114.554 -0.054 0.000 2.845 9 T HA 0.575 5.022 4.350 0.162 0.000 0.288 9 T C -0.194 174.448 174.700 -0.097 0.000 0.980 9 T CA 0.094 62.148 62.100 -0.076 0.000 1.071 9 T CB 1.175 69.999 68.868 -0.074 0.000 0.941 9 T HN 0.905 nan 8.240 nan 0.000 0.487 10 T N 3.609 118.083 114.554 -0.133 0.000 2.787 10 T HA 0.664 5.111 4.350 0.162 0.000 0.297 10 T C -1.644 172.942 174.700 -0.190 0.000 1.221 10 T CA -0.689 61.318 62.100 -0.155 0.000 1.006 10 T CB 1.223 69.989 68.868 -0.171 0.000 1.328 10 T HN 0.670 nan 8.240 nan 0.000 0.509 11 I N 1.785 122.230 120.570 -0.208 0.000 2.608 11 I HA 0.535 4.802 4.170 0.162 0.000 0.295 11 I C -0.858 175.151 176.117 -0.180 0.000 1.049 11 I CA -1.296 59.857 61.300 -0.245 0.000 1.063 11 I CB 1.623 39.363 38.000 -0.434 0.000 1.248 11 I HN 0.586 nan 8.210 nan 0.000 0.424 12 L N 6.277 127.414 121.223 -0.142 0.000 2.415 12 L HA 0.251 4.688 4.340 0.162 0.000 0.269 12 L C -0.554 176.283 176.870 -0.055 0.000 1.244 12 L CA 0.301 55.092 54.840 -0.081 0.000 1.113 12 L CB -0.444 41.585 42.059 -0.051 0.000 1.352 12 L HN 0.506 nan 8.230 nan 0.000 0.433 13 E N 1.203 121.386 120.200 -0.029 0.000 2.246 13 E HA 0.332 4.779 4.350 0.162 0.000 0.266 13 E C -0.899 175.736 176.600 0.058 0.000 0.880 13 E CA -0.421 56.003 56.400 0.041 0.000 0.762 13 E CB 1.555 31.298 29.700 0.073 0.000 1.180 13 E HN 0.262 nan 8.360 nan 0.000 0.416 14 S N 5.337 121.008 115.700 -0.049 0.000 2.565 14 S HA 0.282 4.849 4.470 0.162 0.000 0.276 14 S C -1.956 172.194 174.600 -0.750 0.000 1.326 14 S CA -0.990 57.032 58.200 -0.296 0.000 1.045 14 S CB 1.011 64.105 63.200 -0.177 0.000 0.918 14 S HN 0.504 nan 8.310 nan 0.000 0.505 15 P HA 0.223 nan 4.420 nan 0.000 0.254 15 P C -0.197 176.614 177.300 -0.815 0.000 1.620 15 P CA -0.100 62.427 63.100 -0.954 0.000 1.050 15 P CB -0.138 30.936 31.700 -1.042 0.000 1.539 16 Y N -0.197 119.850 120.300 -0.422 0.000 2.176 16 Y HA 0.023 4.669 4.550 0.160 0.000 0.291 16 Y C 1.368 177.101 175.900 -0.279 0.000 1.122 16 Y CA 0.873 58.824 58.100 -0.249 0.000 1.128 16 Y CB -0.209 38.180 38.460 -0.117 0.000 1.005 16 Y HN -0.261 nan 8.280 nan 0.000 0.509 17 V N 1.420 121.296 119.914 -0.063 0.000 2.482 17 V HA 0.366 4.583 4.120 0.162 0.000 0.295 17 V C -0.642 175.406 176.094 -0.077 0.000 1.026 17 V CA -0.788 61.452 62.300 -0.100 0.000 0.856 17 V CB 1.522 33.279 31.823 -0.110 0.000 1.001 17 V HN 0.133 nan 8.190 nan 0.000 0.424 18 M N 4.823 124.386 119.600 -0.061 0.000 2.518 18 M HA 0.634 5.211 4.480 0.162 0.000 0.300 18 M C -0.755 175.568 176.300 0.038 0.000 1.175 18 M CA -0.690 54.597 55.300 -0.021 0.000 0.890 18 M CB 2.436 35.006 32.600 -0.049 0.000 1.710 18 M HN 0.358 nan 8.290 nan 0.000 0.453 19 M N 2.222 121.819 119.600 -0.005 0.000 2.200 19 M HA 0.282 4.859 4.480 0.162 0.000 0.355 19 M C -0.089 176.225 176.300 0.023 0.000 1.283 19 M CA 0.197 55.435 55.300 -0.103 0.000 1.124 19 M CB -0.056 32.318 32.600 -0.376 0.000 1.625 19 M HN 0.555 nan 8.290 nan 0.000 0.463 20 K N 1.066 121.496 120.400 0.050 0.000 2.336 20 K HA -0.022 4.395 4.320 0.162 0.000 0.262 20 K C 1.291 177.989 176.600 0.163 0.000 0.992 20 K CA -0.082 56.269 56.287 0.106 0.000 0.927 20 K CB 0.830 33.377 32.500 0.077 0.000 0.956 20 K HN 0.441 nan 8.250 nan 0.000 0.495 21 K N 1.428 121.893 120.400 0.108 0.000 2.059 21 K HA -0.227 4.190 4.320 0.162 0.000 0.212 21 K C 1.347 177.968 176.600 0.034 0.000 1.050 21 K CA 2.298 58.633 56.287 0.079 0.000 0.927 21 K CB -0.949 31.581 32.500 0.050 0.000 0.714 21 K HN 0.819 nan 8.250 nan 0.000 0.447 22 N N 0.634 119.336 118.700 0.005 0.000 2.699 22 N HA 0.128 4.966 4.740 0.162 0.000 0.317 22 N C 0.729 176.179 175.510 -0.101 0.000 1.661 22 N CA 0.212 53.216 53.050 -0.077 0.000 0.979 22 N CB -0.701 37.757 38.487 -0.049 0.000 1.329 22 N HN 0.739 nan 8.380 nan 0.000 0.497 23 H N -1.112 117.927 119.070 -0.052 0.000 2.521 23 H HA -0.050 4.604 4.556 0.162 0.000 0.286 23 H C 0.401 175.677 175.328 -0.087 0.000 1.034 23 H CA 1.179 57.170 56.048 -0.095 0.000 1.278 23 H CB 0.189 29.869 29.762 -0.137 0.000 1.386 23 H HN 0.573 nan 8.280 nan 0.000 0.567 24 E N 1.027 120.991 120.200 -0.393 0.000 2.150 24 E HA -0.123 4.324 4.350 0.162 0.000 0.193 24 E C 2.643 179.181 176.600 -0.104 0.000 0.985 24 E CA 1.351 57.619 56.400 -0.221 0.000 0.814 24 E CB -0.596 28.954 29.700 -0.250 0.000 0.752 24 E HN 0.706 nan 8.360 nan 0.000 0.466 25 M N 0.899 120.441 119.600 -0.096 0.000 2.288 25 M HA 0.157 4.734 4.480 0.162 0.000 0.266 25 M C 1.796 178.072 176.300 -0.040 0.000 1.072 25 M CA 1.156 56.422 55.300 -0.057 0.000 1.132 25 M CB -1.062 nan 32.600 nan 0.000 1.386 25 M HN -0.045 nan 8.290 nan 0.000 0.432 26 L N 0.591 121.790 121.223 -0.039 0.000 2.416 26 L HA 0.727 5.164 4.340 0.162 0.000 0.262 26 L C 0.542 177.388 176.870 -0.039 0.000 1.093 26 L CA -0.390 54.430 54.840 -0.034 0.000 0.801 26 L CB 1.009 43.048 42.059 -0.033 0.000 1.191 26 L HN 0.552 nan 8.230 nan 0.000 0.459 27 E N -0.170 120.007 120.200 -0.038 0.000 2.392 27 E HA 0.662 5.109 4.350 0.162 0.000 0.269 27 E C 0.162 176.741 176.600 -0.034 0.000 0.924 27 E CA -0.388 55.991 56.400 -0.035 0.000 0.784 27 E CB 1.353 31.042 29.700 -0.019 0.000 1.292 27 E HN 1.056 nan 8.360 nan 0.000 0.447 28 G N 0.931 109.722 108.800 -0.014 0.000 2.550 28 G HA2 -0.318 3.739 3.960 0.162 0.000 0.277 28 G HA3 -0.318 3.739 3.960 0.162 0.000 0.277 28 G C 0.796 175.733 174.900 0.062 0.000 1.190 28 G CA 0.630 45.742 45.100 0.020 0.000 0.971 28 G HN 0.953 nan 8.290 nan 0.000 0.559 29 N N 1.510 120.244 118.700 0.057 0.000 2.459 29 N HA 0.016 4.853 4.740 0.162 0.000 0.181 29 N C 1.859 177.437 175.510 0.114 0.000 1.046 29 N CA 1.312 54.446 53.050 0.140 0.000 0.904 29 N CB -0.138 38.336 38.487 -0.021 0.000 0.964 29 N HN 0.558 nan 8.380 nan 0.000 0.444 30 E N 0.769 120.978 120.200 0.015 0.000 2.338 30 E HA -0.044 4.403 4.350 0.162 0.000 0.197 30 E C 1.602 178.164 176.600 -0.064 0.000 1.007 30 E CA 0.295 56.693 56.400 -0.003 0.000 0.849 30 E CB -0.047 29.645 29.700 -0.013 0.000 0.774 30 E HN 0.425 nan 8.360 nan 0.000 0.506 31 R N -0.312 120.055 120.500 -0.223 0.000 2.189 31 R HA -0.071 4.366 4.340 0.162 0.000 0.223 31 R C 0.270 176.269 176.300 -0.500 0.000 1.092 31 R CA 0.774 56.610 56.100 -0.440 0.000 0.989 31 R CB 0.004 29.830 30.300 -0.790 0.000 0.876 31 R HN 0.133 nan 8.270 nan 0.000 0.457 32 Y N 0.265 120.571 120.300 0.011 0.000 2.528 32 Y HA 0.318 4.966 4.550 0.163 0.000 0.335 32 Y C 0.086 175.990 175.900 0.008 0.000 1.093 32 Y CA -1.388 56.704 58.100 -0.013 0.000 1.134 32 Y CB 1.325 39.770 38.460 -0.025 0.000 1.253 32 Y HN -0.004 nan 8.280 nan 0.000 0.478 33 E N -0.096 120.184 120.200 0.134 0.000 2.413 33 E HA 0.820 5.267 4.350 0.162 0.000 0.277 33 E C -0.719 175.739 176.600 -0.236 0.000 0.958 33 E CA -1.196 55.240 56.400 0.061 0.000 0.779 33 E CB 2.540 32.350 29.700 0.184 0.000 1.278 33 E HN 0.935 nan 8.360 nan 0.000 0.456 34 G N 0.059 108.503 108.800 -0.592 0.000 2.361 34 G HA2 -0.140 3.917 3.960 0.162 0.000 0.331 34 G HA3 -0.140 3.917 3.960 0.162 0.000 0.331 34 G C -0.531 173.729 174.900 -1.066 0.000 1.324 34 G CA -0.320 43.894 45.100 -1.476 0.000 0.984 34 G HN 0.635 nan 8.290 nan 0.000 0.586 35 Y N -0.089 119.433 120.300 -1.298 0.000 2.081 35 Y HA -0.180 4.469 4.550 0.165 0.000 0.280 35 Y C 3.013 178.831 175.900 -0.137 0.000 1.163 35 Y CA 3.249 61.085 58.100 -0.440 0.000 1.135 35 Y CB -0.422 37.951 38.460 -0.144 0.000 0.970 35 Y HN 0.557 nan 8.280 nan 0.000 0.498 36 C N -1.026 118.335 119.300 0.101 0.000 2.448 36 C HA -0.047 4.511 4.460 0.162 0.000 0.280 36 C C 2.730 177.665 174.990 -0.092 0.000 1.398 36 C CA 0.726 59.752 59.018 0.013 0.000 1.774 36 C CB -1.116 26.679 27.740 0.091 0.000 1.888 36 C HN 0.514 nan 8.230 nan 0.000 0.519 37 V N 1.104 120.966 119.914 -0.086 0.000 2.379 37 V HA -0.160 4.057 4.120 0.162 0.000 0.245 37 V C 2.065 178.163 176.094 0.006 0.000 1.044 37 V CA 2.102 64.394 62.300 -0.013 0.000 1.036 37 V CB -0.598 31.239 31.823 0.024 0.000 0.664 37 V HN 0.429 nan 8.190 nan 0.000 0.453 38 D N -0.077 120.318 120.400 -0.009 0.000 2.144 38 D HA -0.118 4.620 4.640 0.162 0.000 0.200 38 D C 1.909 178.146 176.300 -0.106 0.000 0.978 38 D CA 0.924 54.933 54.000 0.015 0.000 0.833 38 D CB -0.243 40.636 40.800 0.132 0.000 0.961 38 D HN 0.318 nan 8.370 nan 0.000 0.470 39 L N 0.941 122.024 121.223 -0.233 0.000 2.056 39 L HA -0.013 4.424 4.340 0.162 0.000 0.207 39 L C 2.094 178.817 176.870 -0.245 0.000 1.078 39 L CA 1.608 56.269 54.840 -0.298 0.000 0.749 39 L CB -0.888 40.898 42.059 -0.455 0.000 0.901 39 L HN -0.026 nan 8.230 nan 0.000 0.433 40 A N -0.341 122.337 122.820 -0.236 0.000 1.908 40 A HA -0.185 4.232 4.320 0.162 0.000 0.218 40 A C 2.469 179.773 177.584 -0.466 0.000 1.181 40 A CA 2.082 53.910 52.037 -0.348 0.000 0.627 40 A CB -1.240 17.574 19.000 -0.311 0.000 0.818 40 A HN 0.588 nan 8.150 nan 0.000 0.445 41 A N -0.620 122.078 122.820 -0.204 0.000 1.902 41 A HA -0.165 4.252 4.320 0.162 0.000 0.217 41 A C 1.989 179.495 177.584 -0.130 0.000 1.181 41 A CA 1.735 53.733 52.037 -0.065 0.000 0.623 41 A CB -0.412 18.631 19.000 0.071 0.000 0.818 41 A HN 0.495 nan 8.150 nan 0.000 0.443 42 E N -0.142 119.980 120.200 -0.129 0.000 2.072 42 E HA -0.112 4.335 4.350 0.162 0.000 0.191 42 E C 2.083 178.609 176.600 -0.122 0.000 0.985 42 E CA 0.801 57.139 56.400 -0.104 0.000 0.801 42 E CB -0.337 29.306 29.700 -0.094 0.000 0.750 42 E HN 0.557 nan 8.360 nan 0.000 0.452 43 I N 1.161 121.628 120.570 -0.172 0.000 2.226 43 I HA -0.214 4.053 4.170 0.162 0.000 0.245 43 I C 2.404 178.374 176.117 -0.245 0.000 1.100 43 I CA 1.090 62.312 61.300 -0.130 0.000 1.374 43 I CB -1.315 36.626 38.000 -0.098 0.000 1.057 43 I HN -0.052 nan 8.210 nan 0.000 0.413 44 A N 0.445 122.926 122.820 -0.566 0.000 1.969 44 A HA -0.215 4.202 4.320 0.162 0.000 0.218 44 A C 2.454 179.692 177.584 -0.577 0.000 1.169 44 A CA 1.500 52.855 52.037 -1.137 0.000 0.635 44 A CB -0.479 17.868 19.000 -1.089 0.000 0.810 44 A HN 0.363 nan 8.150 nan 0.000 0.445 45 K N -1.156 119.081 120.400 -0.272 0.000 2.097 45 K HA -0.201 4.217 4.320 0.162 0.000 0.205 45 K C 2.070 178.627 176.600 -0.073 0.000 1.050 45 K CA 1.387 57.597 56.287 -0.128 0.000 0.938 45 K CB -0.337 32.127 32.500 -0.059 0.000 0.718 45 K HN 0.724 nan 8.250 nan 0.000 0.442 46 H N -0.430 118.566 119.070 -0.124 0.000 2.395 46 H HA -0.054 4.583 4.556 0.135 0.000 0.299 46 H C 1.516 176.823 175.328 -0.034 0.000 1.070 46 H CA 1.543 57.554 56.048 -0.062 0.000 1.356 46 H CB 0.171 29.908 29.762 -0.043 0.000 1.401 46 H HN 0.308 nan 8.280 nan 0.000 0.524 47 C N 0.158 119.448 119.300 -0.016 0.000 2.563 47 C HA 0.276 4.833 4.460 0.162 0.000 0.268 47 C C 1.377 176.401 174.990 0.056 0.000 1.365 47 C CA 0.643 59.698 59.018 0.062 0.000 1.754 47 C CB -0.455 27.486 27.740 0.336 0.000 1.932 47 C HN 0.832 nan 8.230 nan 0.000 0.536 48 G N 1.771 110.530 108.800 -0.068 0.000 2.368 48 G HA2 -0.190 3.867 3.960 0.162 0.000 0.290 48 G HA3 -0.190 3.867 3.960 0.162 0.000 0.290 48 G C -0.431 174.525 174.900 0.094 0.000 1.098 48 G CA 0.340 45.423 45.100 -0.028 0.000 1.073 48 G HN 0.795 nan 8.290 nan 0.000 0.511 49 F N -2.216 117.756 119.950 0.038 0.000 2.599 49 F HA 0.948 5.481 4.527 0.011 0.000 0.311 49 F C -0.159 175.717 175.800 0.128 0.000 1.076 49 F CA -1.453 56.583 58.000 0.060 0.000 0.937 49 F CB 0.765 39.792 39.000 0.045 0.000 1.282 49 F HN 0.430 nan 8.300 nan 0.000 0.460 50 K N 1.306 121.917 120.400 0.352 0.000 2.144 50 K HA 0.699 5.117 4.320 0.162 0.000 0.270 50 K C -1.690 175.197 176.600 0.478 0.000 1.005 50 K CA -0.044 56.411 56.287 0.281 0.000 0.932 50 K CB 0.629 33.206 32.500 0.129 0.000 1.021 50 K HN 1.119 nan 8.250 nan 0.000 0.462 51 Y N -1.512 118.902 120.300 0.190 0.000 2.534 51 Y HA 0.657 5.310 4.550 0.173 0.000 0.345 51 Y C -0.528 175.436 175.900 0.105 0.000 1.031 51 Y CA -1.519 56.703 58.100 0.203 0.000 1.022 51 Y CB 1.865 40.514 38.460 0.315 0.000 1.292 51 Y HN 0.547 nan 8.280 nan 0.000 0.459 52 K N 4.292 124.777 120.400 0.141 0.000 2.358 52 K HA 0.526 4.944 4.320 0.162 0.000 0.260 52 K C -1.515 175.157 176.600 0.119 0.000 0.956 52 K CA -0.648 55.670 56.287 0.050 0.000 0.834 52 K CB 1.082 33.605 32.500 0.037 0.000 1.102 52 K HN 0.945 nan 8.250 nan 0.000 0.431 53 L N 3.732 125.017 121.223 0.103 0.000 2.367 53 L HA 0.248 4.685 4.340 0.162 0.000 0.275 53 L C 0.314 177.156 176.870 -0.047 0.000 1.129 53 L CA -0.111 54.745 54.840 0.027 0.000 0.839 53 L CB 1.098 43.129 42.059 -0.047 0.000 1.133 53 L HN 0.741 nan 8.230 nan 0.000 0.453 54 T N 0.650 115.146 114.554 -0.098 0.000 2.886 54 T HA 0.562 5.009 4.350 0.162 0.000 0.292 54 T C -0.393 174.216 174.700 -0.151 0.000 1.012 54 T CA -0.865 61.184 62.100 -0.086 0.000 0.982 54 T CB 1.800 70.650 68.868 -0.030 0.000 1.018 54 T HN 0.126 nan 8.240 nan 0.000 0.451 55 I N 3.055 123.546 120.570 -0.133 0.000 2.371 55 I HA 0.216 4.484 4.170 0.162 0.000 0.290 55 I C 1.020 177.086 176.117 -0.085 0.000 1.028 55 I CA -1.041 60.179 61.300 -0.134 0.000 1.345 55 I CB 1.172 39.120 38.000 -0.085 0.000 1.407 55 I HN 0.656 nan 8.210 nan 0.000 0.501 56 V N 7.626 127.478 119.914 -0.102 0.000 2.617 56 V HA 0.094 4.311 4.120 0.162 0.000 0.304 56 V C 1.593 177.656 176.094 -0.051 0.000 1.040 56 V CA 0.813 63.067 62.300 -0.077 0.000 1.149 56 V CB 1.044 32.806 31.823 -0.103 0.000 0.914 56 V HN 1.029 nan 8.190 nan 0.000 0.487 57 G N 5.027 113.813 108.800 -0.024 0.000 2.491 57 G HA2 -0.271 3.786 3.960 0.162 0.000 0.218 57 G HA3 -0.271 3.786 3.960 0.162 0.000 0.218 57 G C 0.844 175.740 174.900 -0.007 0.000 1.180 57 G CA 1.044 46.139 45.100 -0.007 0.000 0.774 57 G HN 1.009 nan 8.290 nan 0.000 0.562 58 D N -0.707 119.690 120.400 -0.004 0.000 2.340 58 D HA 0.245 4.982 4.640 0.162 0.000 0.220 58 D C 1.646 177.934 176.300 -0.019 0.000 1.039 58 D CA 0.512 54.513 54.000 0.001 0.000 0.866 58 D CB -0.656 40.157 40.800 0.021 0.000 0.913 58 D HN 0.584 nan 8.370 nan 0.000 0.523 59 G N 0.208 108.977 108.800 -0.051 0.000 2.221 59 G HA2 -0.321 3.737 3.960 0.162 0.000 0.265 59 G HA3 -0.321 3.737 3.960 0.162 0.000 0.265 59 G C -0.037 174.787 174.900 -0.127 0.000 1.041 59 G CA 0.403 45.448 45.100 -0.091 0.000 0.807 59 G HN 0.488 nan 8.290 nan 0.000 0.502 60 K N -1.929 118.399 120.400 -0.120 0.000 2.350 60 K HA 0.616 5.034 4.320 0.162 0.000 0.241 60 K C 0.591 177.098 176.600 -0.155 0.000 0.994 60 K CA -1.116 55.115 56.287 -0.092 0.000 0.839 60 K CB 1.254 33.774 32.500 0.033 0.000 1.244 60 K HN -0.006 nan 8.250 nan 0.000 0.443 61 Y N 0.364 120.685 120.300 0.034 0.000 2.153 61 Y HA 0.107 4.753 4.550 0.160 0.000 0.289 61 Y C 1.104 177.046 175.900 0.070 0.000 1.119 61 Y CA 1.021 59.141 58.100 0.034 0.000 1.116 61 Y CB 0.557 39.038 38.460 0.034 0.000 1.004 61 Y HN 0.757 nan 8.280 nan 0.000 0.501 62 G N -0.546 108.425 108.800 0.284 0.000 2.151 62 G HA2 0.461 4.518 3.960 0.162 0.000 0.183 62 G HA3 0.461 4.518 3.960 0.162 0.000 0.183 62 G C -1.714 173.438 174.900 0.420 0.000 1.472 62 G CA -0.437 44.846 45.100 0.306 0.000 1.060 62 G HN 0.416 nan 8.290 nan 0.000 0.641 63 A N 2.727 125.773 122.820 0.376 0.000 2.475 63 A HA 0.935 5.353 4.320 0.162 0.000 0.301 63 A C -0.142 177.368 177.584 -0.122 0.000 1.059 63 A CA -0.842 51.314 52.037 0.199 0.000 0.710 63 A CB 1.829 20.882 19.000 0.088 0.000 1.288 63 A HN 0.856 nan 8.150 nan 0.000 0.408 64 R N 1.488 121.572 120.500 -0.692 0.000 2.312 64 R HA 0.212 4.649 4.340 0.162 0.000 0.311 64 R C -1.015 175.026 176.300 -0.432 0.000 1.004 64 R CA -0.434 55.087 56.100 -0.965 0.000 0.902 64 R CB 0.765 30.106 30.300 -1.598 0.000 1.073 64 R HN 0.904 nan 8.270 nan 0.000 0.457 65 D N 2.585 122.811 120.400 -0.289 0.000 2.345 65 D HA 0.050 4.787 4.640 0.162 0.000 0.247 65 D C 0.526 176.736 176.300 -0.150 0.000 1.108 65 D CA 0.126 54.030 54.000 -0.159 0.000 0.894 65 D CB 1.576 42.319 40.800 -0.095 0.000 1.203 65 D HN 0.682 nan 8.370 nan 0.000 0.430 66 A N 2.879 125.637 122.820 -0.104 0.000 2.119 66 A HA -0.019 4.398 4.320 0.162 0.000 0.217 66 A C 1.587 179.134 177.584 -0.062 0.000 1.153 66 A CA 1.976 53.963 52.037 -0.082 0.000 0.692 66 A CB -0.297 nan 19.000 nan 0.000 0.799 66 A HN 0.761 nan 8.150 nan 0.000 0.458 67 D N -1.311 119.055 120.400 -0.056 0.000 2.652 67 D HA 0.036 4.773 4.640 0.162 0.000 0.261 67 D C 2.080 178.355 176.300 -0.041 0.000 1.024 67 D CA 1.388 55.364 54.000 -0.040 0.000 0.958 67 D CB -0.953 nan 40.800 nan 0.000 1.113 67 D HN 0.510 nan 8.370 nan 0.000 0.471 68 T N -3.371 111.156 114.554 -0.045 0.000 2.985 68 T HA 0.273 4.720 4.350 0.162 0.000 0.266 68 T C 2.085 176.757 174.700 -0.046 0.000 1.076 68 T CA 2.702 64.779 62.100 -0.039 0.000 1.135 68 T CB -0.104 68.746 68.868 -0.031 0.000 0.890 68 T HN 1.384 nan 8.240 nan 0.000 0.480 69 K N 0.285 120.636 120.400 -0.081 0.000 3.407 69 K HA -0.143 4.274 4.320 0.162 0.000 0.312 69 K C 0.255 176.793 176.600 -0.104 0.000 1.302 69 K CA 1.405 57.625 56.287 -0.113 0.000 0.931 69 K CB -2.894 29.571 32.500 -0.057 0.000 1.257 69 K HN 0.772 nan 8.250 nan 0.000 0.454 70 I N -0.063 120.472 120.570 -0.058 0.000 2.365 70 I HA 0.454 4.722 4.170 0.162 0.000 0.291 70 I C 0.852 177.009 176.117 0.067 0.000 1.004 70 I CA -0.997 60.346 61.300 0.072 0.000 1.311 70 I CB 1.045 39.081 38.000 0.061 0.000 1.401 70 I HN 0.332 nan 8.210 nan 0.000 0.491 71 W N 6.255 127.698 121.300 0.238 0.000 2.216 71 W HA 0.133 4.894 4.660 0.169 0.000 0.326 71 W C 0.566 177.181 176.519 0.159 0.000 1.319 71 W CA -0.081 57.340 57.345 0.128 0.000 1.213 71 W CB 0.375 29.820 29.460 -0.024 0.000 1.171 71 W HN 0.539 nan 8.180 nan 0.000 0.557 72 N N 1.795 120.698 118.700 0.339 0.000 2.563 72 N HA 0.780 5.617 4.740 0.162 0.000 0.288 72 N C 0.523 176.154 175.510 0.202 0.000 1.246 72 N CA 0.048 53.235 53.050 0.229 0.000 0.946 72 N CB 0.318 38.889 38.487 0.141 0.000 1.213 72 N HN 0.701 nan 8.380 nan 0.000 0.578 73 G N -0.607 108.265 108.800 0.120 0.000 2.601 73 G HA2 -0.309 3.749 3.960 0.162 0.000 0.252 73 G HA3 -0.309 3.749 3.960 0.162 0.000 0.252 73 G C 0.602 175.519 174.900 0.027 0.000 1.294 73 G CA 0.474 45.612 45.100 0.062 0.000 0.912 73 G HN 0.655 nan 8.290 nan 0.000 0.574 74 M N -0.507 119.086 119.600 -0.011 0.000 2.175 74 M HA -0.057 4.520 4.480 0.162 0.000 0.264 74 M C 2.792 179.038 176.300 -0.090 0.000 1.063 74 M CA 1.871 57.141 55.300 -0.050 0.000 1.119 74 M CB -0.438 32.129 32.600 -0.055 0.000 1.377 74 M HN 0.380 nan 8.290 nan 0.000 0.415 75 V N 0.260 120.123 119.914 -0.086 0.000 2.332 75 V HA -0.215 4.002 4.120 0.162 0.000 0.248 75 V C 2.561 178.458 176.094 -0.328 0.000 1.055 75 V CA 2.206 64.352 62.300 -0.256 0.000 1.038 75 V CB -1.701 29.937 31.823 -0.308 0.000 0.651 75 V HN 0.632 nan 8.190 nan 0.000 0.450 76 G N -0.694 108.033 108.800 -0.122 0.000 2.418 76 G HA2 -0.231 3.826 3.960 0.162 0.000 0.217 76 G HA3 -0.231 3.826 3.960 0.162 0.000 0.217 76 G C 1.465 176.259 174.900 -0.175 0.000 1.158 76 G CA 0.765 45.785 45.100 -0.133 0.000 0.771 76 G HN 0.565 nan 8.290 nan 0.000 0.545 77 E N -0.175 119.985 120.200 -0.067 0.000 2.268 77 E HA 0.014 4.461 4.350 0.162 0.000 0.195 77 E C 2.481 179.019 176.600 -0.103 0.000 0.995 77 E CA 0.256 56.634 56.400 -0.036 0.000 0.836 77 E CB -0.055 29.628 29.700 -0.027 0.000 0.763 77 E HN 0.433 nan 8.360 nan 0.000 0.491 78 L N 0.259 121.366 121.223 -0.194 0.000 2.102 78 L HA -0.076 4.361 4.340 0.162 0.000 0.202 78 L C 2.598 179.313 176.870 -0.259 0.000 1.076 78 L CA 0.555 55.266 54.840 -0.215 0.000 0.761 78 L CB -0.413 41.492 42.059 -0.257 0.000 0.921 78 L HN 0.097 nan 8.230 nan 0.000 0.444 79 V N -3.887 115.772 119.914 -0.424 0.000 2.809 79 V HA -0.192 4.025 4.120 0.162 0.000 0.256 79 V C 1.512 177.403 176.094 -0.339 0.000 1.080 79 V CA 1.151 63.165 62.300 -0.476 0.000 1.102 79 V CB -0.969 30.427 31.823 -0.711 0.000 0.705 79 V HN 0.331 nan 8.190 nan 0.000 0.475 80 Y N 1.745 122.022 120.300 -0.039 0.000 2.524 80 Y HA 0.662 5.310 4.550 0.164 0.000 0.266 80 Y C 1.889 177.775 175.900 -0.024 0.000 1.180 80 Y CA -1.054 57.038 58.100 -0.014 0.000 1.244 80 Y CB -0.246 38.221 38.460 0.010 0.000 1.125 80 Y HN 0.384 nan 8.280 nan 0.000 0.524 81 G N 0.840 109.666 108.800 0.043 0.000 2.198 81 G HA2 -0.351 3.706 3.960 0.162 0.000 0.257 81 G HA3 -0.351 3.706 3.960 0.162 0.000 0.257 81 G C 1.002 175.912 174.900 0.016 0.000 1.042 81 G CA 0.594 45.701 45.100 0.011 0.000 0.791 81 G HN 0.476 nan 8.290 nan 0.000 0.502 82 K N -0.568 119.843 120.400 0.018 0.000 2.352 82 K HA 0.565 4.982 4.320 0.162 0.000 0.194 82 K C 1.085 177.678 176.600 -0.012 0.000 1.038 82 K CA 0.953 57.249 56.287 0.015 0.000 1.023 82 K CB 0.607 33.130 32.500 0.039 0.000 0.840 82 K HN 0.812 nan 8.250 nan 0.000 0.519 83 A N 0.198 122.996 122.820 -0.037 0.000 2.572 83 A HA 0.296 4.714 4.320 0.162 0.000 0.295 83 A C -0.786 176.751 177.584 -0.078 0.000 1.072 83 A CA -0.742 51.264 52.037 -0.053 0.000 0.691 83 A CB 1.250 20.216 19.000 -0.058 0.000 1.291 83 A HN -0.034 nan 8.150 nan 0.000 0.404 84 D N -0.049 120.299 120.400 -0.087 0.000 2.277 84 D HA 0.171 4.908 4.640 0.162 0.000 0.209 84 D C 0.065 176.281 176.300 -0.141 0.000 0.970 84 D CA 1.283 55.212 54.000 -0.118 0.000 0.874 84 D CB 0.672 41.389 40.800 -0.138 0.000 0.982 84 D HN 0.473 nan 8.370 nan 0.000 0.504 85 I N -0.191 120.304 120.570 -0.125 0.000 2.827 85 I HA 0.405 4.672 4.170 0.162 0.000 0.298 85 I C -1.910 174.152 176.117 -0.093 0.000 1.235 85 I CA -0.821 60.406 61.300 -0.122 0.000 1.021 85 I CB 2.282 40.201 38.000 -0.134 0.000 1.259 85 I HN -0.224 nan 8.210 nan 0.000 0.427 86 A N 8.048 130.816 122.820 -0.087 0.000 2.267 86 A HA 0.713 5.130 4.320 0.162 0.000 0.315 86 A C -0.882 176.691 177.584 -0.019 0.000 1.297 86 A CA -0.365 51.636 52.037 -0.059 0.000 0.865 86 A CB 0.238 19.199 19.000 -0.065 0.000 1.165 86 A HN 0.579 nan 8.150 nan 0.000 0.513 87 I N 2.872 123.420 120.570 -0.036 0.000 2.460 87 I HA 0.574 4.842 4.170 0.162 0.000 0.277 87 I C 0.308 176.402 176.117 -0.039 0.000 1.057 87 I CA 0.185 61.456 61.300 -0.047 0.000 1.179 87 I CB 0.971 38.910 38.000 -0.102 0.000 1.329 87 I HN 0.747 nan 8.210 nan 0.000 0.478 88 A N 7.306 130.148 122.820 0.036 0.000 2.586 88 A HA 0.694 5.112 4.320 0.162 0.000 0.290 88 A C -2.785 174.838 177.584 0.065 0.000 1.086 88 A CA -1.030 51.011 52.037 0.006 0.000 0.665 88 A CB 1.294 20.269 19.000 -0.042 0.000 1.279 88 A HN 0.298 nan 8.150 nan 0.000 0.423 89 P HA 0.238 nan 4.420 nan 0.000 0.238 89 P C -0.734 176.238 177.300 -0.548 0.000 1.729 89 P CA 0.252 62.794 63.100 -0.929 0.000 1.055 89 P CB -0.467 30.087 31.700 -1.910 0.000 1.980 90 L N 2.324 123.543 121.223 -0.007 0.000 2.257 90 L HA 0.325 4.763 4.340 0.162 0.000 0.290 90 L C 0.069 177.032 176.870 0.154 0.000 1.044 90 L CA 0.070 55.014 54.840 0.173 0.000 0.810 90 L CB 0.761 43.018 42.059 0.329 0.000 1.193 90 L HN -0.046 nan 8.230 nan 0.000 0.425 91 T N 6.447 121.032 114.554 0.052 0.000 2.870 91 T HA 0.311 4.758 4.350 0.162 0.000 0.300 91 T C 0.566 175.045 174.700 -0.369 0.000 0.989 91 T CA 0.058 62.097 62.100 -0.100 0.000 1.139 91 T CB -0.020 68.770 68.868 -0.130 0.000 0.920 91 T HN 0.420 nan 8.240 nan 0.000 0.537 92 I N 4.619 124.801 120.570 -0.648 0.000 2.505 92 I HA 0.183 4.450 4.170 0.162 0.000 0.287 92 I C 1.103 176.934 176.117 -0.476 0.000 1.104 92 I CA 0.006 60.683 61.300 -1.038 0.000 1.387 92 I CB -0.087 37.408 38.000 -0.841 0.000 1.404 92 I HN 0.695 nan 8.210 nan 0.000 0.528 93 T N 2.770 117.149 114.554 -0.291 0.000 2.906 93 T HA 0.322 4.769 4.350 0.162 0.000 0.295 93 T C 0.499 175.214 174.700 0.026 0.000 1.061 93 T CA -0.914 61.138 62.100 -0.080 0.000 1.000 93 T CB 1.923 70.789 68.868 -0.004 0.000 1.103 93 T HN 0.372 nan 8.240 nan 0.000 0.486 94 L N 2.851 124.091 121.223 0.028 0.000 1.990 94 L HA -0.070 4.368 4.340 0.162 0.000 0.213 94 L C 2.627 179.562 176.870 0.108 0.000 1.072 94 L CA 2.716 57.590 54.840 0.056 0.000 0.755 94 L CB -0.961 41.119 42.059 0.035 0.000 0.889 94 L HN 0.798 nan 8.230 nan 0.000 0.432 95 V N -2.656 117.341 119.914 0.139 0.000 2.515 95 V HA -0.187 4.031 4.120 0.162 0.000 0.250 95 V C 2.551 178.827 176.094 0.303 0.000 1.058 95 V CA 1.823 64.260 62.300 0.228 0.000 1.064 95 V CB -1.053 30.918 31.823 0.246 0.000 0.675 95 V HN 0.474 nan 8.190 nan 0.000 0.461 96 R N 0.314 120.961 120.500 0.245 0.000 2.093 96 R HA -0.026 4.412 4.340 0.162 0.000 0.224 96 R C 2.380 178.731 176.300 0.085 0.000 1.101 96 R CA 1.340 57.510 56.100 0.117 0.000 0.979 96 R CB -0.276 30.199 30.300 0.290 0.000 0.877 96 R HN 0.584 nan 8.270 nan 0.000 0.441 97 E N 1.320 121.657 120.200 0.230 0.000 2.268 97 E HA -0.169 4.278 4.350 0.162 0.000 0.195 97 E C 1.242 177.869 176.600 0.046 0.000 0.995 97 E CA 1.171 57.680 56.400 0.182 0.000 0.836 97 E CB 0.144 29.972 29.700 0.212 0.000 0.763 97 E HN 0.302 nan 8.360 nan 0.000 0.491 98 E N -0.786 119.445 120.200 0.052 0.000 2.204 98 E HA -0.128 4.320 4.350 0.162 0.000 0.194 98 E C 1.820 178.410 176.600 -0.017 0.000 0.989 98 E CA 1.324 57.747 56.400 0.038 0.000 0.824 98 E CB 0.254 30.009 29.700 0.091 0.000 0.756 98 E HN 0.388 nan 8.360 nan 0.000 0.477 99 V N -1.575 118.274 119.914 -0.109 0.000 3.455 99 V HA 0.252 4.469 4.120 0.162 0.000 0.250 99 V C 0.814 176.730 176.094 -0.297 0.000 1.230 99 V CA -0.216 61.952 62.300 -0.220 0.000 1.105 99 V CB -0.228 31.350 31.823 -0.410 0.000 0.850 99 V HN 0.119 nan 8.190 nan 0.000 0.461 100 I N -2.586 117.785 120.570 -0.331 0.000 3.042 100 I HA 0.736 5.003 4.170 0.162 0.000 0.310 100 I C -1.497 174.415 176.117 -0.342 0.000 1.117 100 I CA -0.842 60.235 61.300 -0.373 0.000 1.003 100 I CB 2.107 39.796 38.000 -0.520 0.000 1.228 100 I HN -0.212 nan 8.210 nan 0.000 0.443 101 D N 2.259 122.468 120.400 -0.319 0.000 2.177 101 D HA 0.491 5.228 4.640 0.162 0.000 0.247 101 D C -1.204 174.900 176.300 -0.327 0.000 1.063 101 D CA 0.294 54.166 54.000 -0.214 0.000 0.867 101 D CB 1.579 42.308 40.800 -0.119 0.000 1.168 101 D HN 0.268 nan 8.370 nan 0.000 0.445 102 F N 0.693 120.625 119.950 -0.030 0.000 2.450 102 F HA 0.222 4.845 4.527 0.160 0.000 0.332 102 F C 1.249 177.055 175.800 0.010 0.000 1.093 102 F CA -0.808 57.188 58.000 -0.007 0.000 1.003 102 F CB 1.358 40.352 39.000 -0.010 0.000 1.151 102 F HN 0.133 nan 8.300 nan 0.000 0.474 103 S N 2.774 118.622 115.700 0.247 0.000 2.617 103 S HA 0.308 4.876 4.470 0.162 0.000 0.259 103 S C 0.034 174.733 174.600 0.165 0.000 1.301 103 S CA -1.001 57.304 58.200 0.175 0.000 0.984 103 S CB 0.503 63.808 63.200 0.174 0.000 0.954 103 S HN 0.396 nan 8.310 nan 0.000 0.572 104 K N 1.828 122.294 120.400 0.109 0.000 2.380 104 K HA 0.239 4.657 4.320 0.162 0.000 0.267 104 K C -2.355 174.289 176.600 0.075 0.000 0.990 104 K CA -1.781 54.545 56.287 0.066 0.000 0.946 104 K CB -0.528 32.000 32.500 0.046 0.000 0.937 104 K HN 0.550 nan 8.250 nan 0.000 0.491 105 P HA -0.017 nan 4.420 nan 0.000 0.267 105 P C 0.251 177.547 177.300 -0.007 0.000 1.209 105 P CA 0.056 63.101 63.100 -0.092 0.000 0.763 105 P CB 0.036 31.624 31.700 -0.187 0.000 0.816 106 F N 1.507 121.512 119.950 0.092 0.000 2.789 106 F HA 0.422 5.048 4.527 0.165 0.000 0.300 106 F C 0.635 176.521 175.800 0.144 0.000 1.132 106 F CA -0.248 57.829 58.000 0.129 0.000 1.404 106 F CB 0.049 39.162 39.000 0.189 0.000 1.114 106 F HN 0.117 nan 8.300 nan 0.000 0.584 107 M N 0.407 119.831 119.600 -0.294 0.000 2.365 107 M HA 0.455 5.032 4.480 0.162 0.000 0.287 107 M C -1.410 174.682 176.300 -0.346 0.000 1.154 107 M CA -0.339 54.838 55.300 -0.206 0.000 0.941 107 M CB 2.085 34.616 32.600 -0.115 0.000 1.704 107 M HN -0.111 nan 8.290 nan 0.000 0.479 108 S N 4.513 120.051 115.700 -0.270 0.000 2.565 108 S HA 0.927 5.494 4.470 0.162 0.000 0.290 108 S C -0.930 173.465 174.600 -0.342 0.000 1.150 108 S CA -0.773 57.246 58.200 -0.301 0.000 1.058 108 S CB 1.336 64.417 63.200 -0.199 0.000 1.032 108 S HN 0.641 nan 8.310 nan 0.000 0.510 109 L N -0.808 120.188 121.223 -0.378 0.000 2.933 109 L HA 1.049 5.487 4.340 0.162 0.000 0.271 109 L C -0.503 176.174 176.870 -0.320 0.000 1.071 109 L CA -0.960 53.664 54.840 -0.359 0.000 0.938 109 L CB 1.249 43.002 42.059 -0.511 0.000 1.534 109 L HN 0.769 nan 8.230 nan 0.000 0.396 110 G N -0.201 108.430 108.800 -0.283 0.000 2.608 110 G HA2 0.582 4.639 3.960 0.162 0.000 0.291 110 G HA3 0.582 4.639 3.960 0.162 0.000 0.291 110 G C -1.692 173.030 174.900 -0.296 0.000 1.425 110 G CA -0.972 43.947 45.100 -0.303 0.000 0.787 110 G HN 0.697 nan 8.290 nan 0.000 0.484 111 I N 1.810 122.144 120.570 -0.394 0.000 2.496 111 I HA 0.357 4.624 4.170 0.162 0.000 0.285 111 I C 0.850 176.827 176.117 -0.234 0.000 1.080 111 I CA 0.153 61.238 61.300 -0.359 0.000 1.404 111 I CB 1.203 38.861 38.000 -0.569 0.000 1.403 111 I HN 0.584 nan 8.210 nan 0.000 0.539 112 S N 6.550 122.159 115.700 -0.150 0.000 2.704 112 S HA 0.727 5.295 4.470 0.162 0.000 0.296 112 S C -0.694 173.867 174.600 -0.064 0.000 1.138 112 S CA -0.940 57.208 58.200 -0.087 0.000 0.875 112 S CB 1.850 65.017 63.200 -0.056 0.000 1.151 112 S HN 0.395 nan 8.310 nan 0.000 0.500 113 I N 1.566 122.116 120.570 -0.033 0.000 2.339 113 I HA 0.375 4.642 4.170 0.162 0.000 0.290 113 I C -0.204 175.915 176.117 0.005 0.000 0.994 113 I CA -0.419 60.866 61.300 -0.025 0.000 1.191 113 I CB 1.606 39.590 38.000 -0.027 0.000 1.343 113 I HN 0.607 nan 8.210 nan 0.000 0.458 114 M N 8.480 128.098 119.600 0.029 0.000 2.157 114 M HA 0.615 5.193 4.480 0.162 0.000 0.354 114 M C -0.989 175.360 176.300 0.081 0.000 1.170 114 M CA -0.493 54.859 55.300 0.086 0.000 1.060 114 M CB 1.099 33.804 32.600 0.174 0.000 1.615 114 M HN 0.620 nan 8.290 nan 0.000 0.460 115 I N 1.172 121.785 120.570 0.070 0.000 2.892 115 I HA 0.622 4.889 4.170 0.162 0.000 0.306 115 I C -0.965 175.195 176.117 0.072 0.000 1.078 115 I CA -1.226 60.110 61.300 0.061 0.000 1.032 115 I CB 1.803 39.824 38.000 0.035 0.000 1.229 115 I HN 0.583 nan 8.210 nan 0.000 0.435 116 K N 3.227 123.671 120.400 0.074 0.000 2.350 116 K HA 0.216 4.634 4.320 0.162 0.000 0.279 116 K C -0.415 176.214 176.600 0.050 0.000 1.027 116 K CA 0.001 56.328 56.287 0.066 0.000 0.969 116 K CB 0.622 33.164 32.500 0.069 0.000 0.954 116 K HN 0.576 nan 8.250 nan 0.000 0.474 117 K N 2.422 122.848 120.400 0.044 0.000 2.511 117 K HA 0.045 4.462 4.320 0.162 0.000 0.280 117 K C 0.770 177.389 176.600 0.031 0.000 1.008 117 K CA 1.198 57.507 56.287 0.036 0.000 1.050 117 K CB 0.240 32.760 32.500 0.033 0.000 0.889 117 K HN 0.933 nan 8.250 nan 0.000 0.484 118 G N 2.102 110.918 108.800 0.026 0.000 2.213 118 G HA2 -0.237 3.820 3.960 0.162 0.000 0.226 118 G HA3 -0.237 3.820 3.960 0.162 0.000 0.226 118 G C 0.190 175.103 174.900 0.022 0.000 0.992 118 G CA -0.095 45.018 45.100 0.022 0.000 0.632 118 G HN 0.579 nan 8.290 nan 0.000 0.511 119 T N 4.008 118.577 114.554 0.025 0.000 2.853 119 T HA 0.446 4.893 4.350 0.162 0.000 0.298 119 T C -1.561 173.146 174.700 0.013 0.000 0.978 119 T CA 0.225 62.338 62.100 0.022 0.000 1.152 119 T CB 1.575 70.459 68.868 0.027 0.000 0.914 119 T HN 0.223 nan 8.240 nan 0.000 0.539 120 P HA 0.286 nan 4.420 nan 0.000 0.226 120 P C -0.881 176.415 177.300 -0.006 0.000 1.783 120 P CA -0.108 62.993 63.100 0.003 0.000 0.980 120 P CB -0.240 31.462 31.700 0.003 0.000 1.967 121 I N 1.302 121.866 120.570 -0.009 0.000 2.499 121 I HA 0.231 4.498 4.170 0.162 0.000 0.288 121 I C 1.026 177.133 176.117 -0.018 0.000 1.048 121 I CA -0.629 60.658 61.300 -0.023 0.000 1.062 121 I CB 2.416 40.394 38.000 -0.036 0.000 1.238 121 I HN -0.011 nan 8.210 nan 0.000 0.426 122 E N 3.329 123.517 120.200 -0.021 0.000 2.364 122 E HA 0.122 4.570 4.350 0.162 0.000 0.203 122 E C 0.257 176.850 176.600 -0.013 0.000 0.888 122 E CA 0.353 56.746 56.400 -0.013 0.000 0.989 122 E CB 0.730 30.424 29.700 -0.010 0.000 0.985 122 E HN 0.714 nan 8.360 nan 0.000 0.499 123 S N -1.958 113.729 115.700 -0.021 0.000 2.705 123 S HA 0.675 5.242 4.470 0.162 0.000 0.280 123 S C 0.797 175.384 174.600 -0.022 0.000 1.174 123 S CA -0.372 57.823 58.200 -0.009 0.000 0.823 123 S CB 0.790 63.991 63.200 0.002 0.000 1.162 123 S HN 0.009 nan 8.310 nan 0.000 0.487 124 A N 0.198 123.034 122.820 0.027 0.000 2.014 124 A HA 0.040 4.457 4.320 0.162 0.000 0.218 124 A C 1.920 179.511 177.584 0.012 0.000 1.163 124 A CA 1.573 53.641 52.037 0.052 0.000 0.652 124 A CB -1.037 18.124 19.000 0.268 0.000 0.808 124 A HN 0.917 nan 8.150 nan 0.000 0.449 125 E N 0.097 120.303 120.200 0.009 0.000 2.077 125 E HA -0.243 4.204 4.350 0.162 0.000 0.193 125 E C 1.152 177.724 176.600 -0.046 0.000 0.989 125 E CA 1.420 57.809 56.400 -0.019 0.000 0.800 125 E CB -0.125 29.563 29.700 -0.020 0.000 0.746 125 E HN 0.530 nan 8.360 nan 0.000 0.452 126 D N 0.686 121.053 120.400 -0.055 0.000 2.104 126 D HA -0.178 4.559 4.640 0.162 0.000 0.194 126 D C 2.130 178.364 176.300 -0.110 0.000 0.994 126 D CA 0.925 54.885 54.000 -0.066 0.000 0.830 126 D CB -0.361 40.405 40.800 -0.057 0.000 0.959 126 D HN 0.238 nan 8.370 nan 0.000 0.452 127 L N 0.909 122.014 121.223 -0.197 0.000 2.042 127 L HA -0.189 4.248 4.340 0.162 0.000 0.210 127 L C 2.523 179.211 176.870 -0.304 0.000 1.076 127 L CA 1.476 56.087 54.840 -0.381 0.000 0.749 127 L CB -0.542 41.031 42.059 -0.811 0.000 0.893 127 L HN 0.097 nan 8.230 nan 0.000 0.432 128 S N -0.276 115.311 115.700 -0.189 0.000 2.402 128 S HA -0.159 4.409 4.470 0.162 0.000 0.229 128 S C 2.165 176.754 174.600 -0.019 0.000 1.021 128 S CA 1.151 59.330 58.200 -0.036 0.000 0.974 128 S CB -0.408 62.806 63.200 0.024 0.000 0.800 128 S HN 0.398 nan 8.310 nan 0.000 0.484 129 K N 0.436 120.813 120.400 -0.038 0.000 2.459 129 K HA 0.217 4.634 4.320 0.162 0.000 0.193 129 K C 0.912 177.497 176.600 -0.026 0.000 1.030 129 K CA 0.889 57.161 56.287 -0.024 0.000 1.026 129 K CB -0.595 31.890 32.500 -0.025 0.000 0.809 129 K HN 0.927 nan 8.250 nan 0.000 0.504 130 Q N -3.065 116.711 119.800 -0.039 0.000 2.605 130 Q HA 0.589 5.026 4.340 0.162 0.000 0.296 130 Q C 0.284 176.245 176.000 -0.065 0.000 1.056 130 Q CA -0.120 55.661 55.803 -0.037 0.000 0.778 130 Q CB 1.499 30.221 28.738 -0.027 0.000 1.497 130 Q HN 0.027 nan 8.270 nan 0.000 0.443 131 T N -4.347 110.173 114.554 -0.056 0.000 3.087 131 T HA 0.175 4.622 4.350 0.162 0.000 0.283 131 T C 0.956 175.647 174.700 -0.015 0.000 0.956 131 T CA 0.250 62.296 62.100 -0.090 0.000 0.894 131 T CB 0.085 68.927 68.868 -0.042 0.000 1.160 131 T HN 0.672 nan 8.240 nan 0.000 0.532 132 E N 1.239 121.441 120.200 0.003 0.000 2.110 132 E HA 0.009 4.456 4.350 0.162 0.000 0.193 132 E C -0.021 176.605 176.600 0.043 0.000 0.988 132 E CA 0.725 57.139 56.400 0.023 0.000 0.804 132 E CB -0.013 29.698 29.700 0.017 0.000 0.745 132 E HN 0.583 nan 8.360 nan 0.000 0.458 133 I N 1.469 122.066 120.570 0.046 0.000 2.315 133 I HA 0.223 4.491 4.170 0.162 0.000 0.291 133 I C 0.043 176.234 176.117 0.124 0.000 1.006 133 I CA -0.746 60.601 61.300 0.079 0.000 1.265 133 I CB 1.509 39.544 38.000 0.058 0.000 1.387 133 I HN 0.037 nan 8.210 nan 0.000 0.475 134 A N 7.087 130.006 122.820 0.165 0.000 2.351 134 A HA 0.588 5.005 4.320 0.162 0.000 0.257 134 A C -0.909 176.774 177.584 0.166 0.000 1.087 134 A CA 0.056 52.220 52.037 0.211 0.000 0.798 134 A CB 0.263 19.449 19.000 0.310 0.000 1.033 134 A HN 0.709 nan 8.150 nan 0.000 0.488 135 Y N -1.360 118.974 120.300 0.055 0.000 2.513 135 Y HA 0.748 5.395 4.550 0.162 0.000 0.340 135 Y C -0.041 175.846 175.900 -0.021 0.000 1.055 135 Y CA -0.503 57.479 58.100 -0.196 0.000 1.020 135 Y CB 0.851 39.212 38.460 -0.166 0.000 1.301 135 Y HN 1.069 nan 8.280 nan 0.000 0.453 136 G N 0.390 109.223 108.800 0.055 0.000 2.663 136 G HA2 0.623 4.681 3.960 0.162 0.000 0.299 136 G HA3 0.623 4.681 3.960 0.162 0.000 0.299 136 G C -1.231 173.879 174.900 0.350 0.000 1.372 136 G CA -0.417 44.776 45.100 0.155 0.000 0.781 136 G HN 1.119 nan 8.290 nan 0.000 0.491 137 T N -2.503 112.343 114.554 0.487 0.000 2.724 137 T HA 0.699 5.146 4.350 0.162 0.000 0.274 137 T C -0.353 174.741 174.700 0.656 0.000 0.984 137 T CA -0.660 61.748 62.100 0.513 0.000 1.024 137 T CB 1.327 70.470 68.868 0.459 0.000 1.320 137 T HN 0.750 nan 8.240 nan 0.000 0.555 138 L N 1.393 122.918 121.223 0.503 0.000 2.461 138 L HA 0.310 4.747 4.340 0.162 0.000 0.272 138 L C 1.257 178.304 176.870 0.296 0.000 1.197 138 L CA 0.356 55.437 54.840 0.403 0.000 0.836 138 L CB 0.351 42.590 42.059 0.299 0.000 1.105 138 L HN 0.865 nan 8.230 nan 0.000 0.477 139 D N 0.076 120.607 120.400 0.218 0.000 2.348 139 D HA -0.020 4.718 4.640 0.162 0.000 0.216 139 D C -0.016 176.278 176.300 -0.010 0.000 0.970 139 D CA 1.008 55.048 54.000 0.067 0.000 0.889 139 D CB 0.264 41.122 40.800 0.097 0.000 0.912 139 D HN 0.574 nan 8.370 nan 0.000 0.524 140 S N -2.359 113.374 115.700 0.055 0.000 2.588 140 S HA 0.744 5.311 4.470 0.162 0.000 0.275 140 S C 0.343 174.983 174.600 0.067 0.000 1.130 140 S CA -0.177 58.047 58.200 0.040 0.000 0.855 140 S CB 2.096 65.326 63.200 0.050 0.000 1.116 140 S HN 0.375 nan 8.310 nan 0.000 0.472 141 G N 1.378 110.207 108.800 0.049 0.000 2.508 141 G HA2 -0.168 3.889 3.960 0.162 0.000 0.220 141 G HA3 -0.168 3.889 3.960 0.162 0.000 0.220 141 G C 0.738 175.660 174.900 0.036 0.000 1.287 141 G CA 0.286 45.419 45.100 0.056 0.000 0.916 141 G HN 1.525 nan 8.290 nan 0.000 0.574 142 S N -0.931 114.780 115.700 0.018 0.000 2.353 142 S HA -0.120 4.447 4.470 0.162 0.000 0.222 142 S C 2.588 177.192 174.600 0.008 0.000 1.035 142 S CA 2.910 61.103 58.200 -0.011 0.000 1.025 142 S CB -0.668 62.492 63.200 -0.068 0.000 0.902 142 S HN 1.009 nan 8.310 nan 0.000 0.440 143 T N 1.350 115.922 114.554 0.029 0.000 2.777 143 T HA -0.026 4.421 4.350 0.162 0.000 0.266 143 T C 1.877 176.727 174.700 0.250 0.000 1.040 143 T CA 1.195 63.347 62.100 0.086 0.000 1.141 143 T CB -0.201 68.723 68.868 0.094 0.000 0.868 143 T HN 0.386 nan 8.240 nan 0.000 0.444 144 K N 0.868 121.387 120.400 0.199 0.000 2.057 144 K HA -0.106 4.311 4.320 0.162 0.000 0.207 144 K C 2.330 178.903 176.600 -0.044 0.000 1.049 144 K CA 1.042 57.430 56.287 0.169 0.000 0.931 144 K CB 0.037 32.575 32.500 0.064 0.000 0.714 144 K HN 0.170 nan 8.250 nan 0.000 0.440 145 E N -0.037 120.131 120.200 -0.052 0.000 2.153 145 E HA -0.191 4.257 4.350 0.162 0.000 0.194 145 E C 1.740 178.251 176.600 -0.149 0.000 0.988 145 E CA 0.838 57.160 56.400 -0.130 0.000 0.811 145 E CB -0.158 29.503 29.700 -0.065 0.000 0.746 145 E HN 0.318 nan 8.360 nan 0.000 0.466 146 F N 0.446 120.262 119.950 -0.224 0.000 2.075 146 F HA -0.207 4.417 4.527 0.162 0.000 0.297 146 F C 1.989 177.559 175.800 -0.382 0.000 1.113 146 F CA 1.437 59.242 58.000 -0.326 0.000 1.218 146 F CB -0.453 38.284 39.000 -0.439 0.000 0.984 146 F HN -0.093 nan 8.300 nan 0.000 0.472 147 F N 0.222 120.044 119.950 -0.214 0.000 2.186 147 F HA -0.056 4.568 4.527 0.162 0.000 0.299 147 F C 2.699 178.040 175.800 -0.765 0.000 1.090 147 F CA 1.391 59.223 58.000 -0.279 0.000 1.307 147 F CB -0.625 38.449 39.000 0.123 0.000 1.019 147 F HN -0.151 nan 8.300 nan 0.000 0.489 148 R N 0.430 120.286 120.500 -1.072 0.000 2.091 148 R HA -0.155 4.283 4.340 0.162 0.000 0.238 148 R C 1.937 177.855 176.300 -0.637 0.000 1.136 148 R CA 1.557 56.768 56.100 -1.481 0.000 0.959 148 R CB -0.064 29.640 30.300 -0.993 0.000 0.856 148 R HN 0.072 nan 8.270 nan 0.000 0.437 149 R N -0.162 120.076 120.500 -0.437 0.000 2.280 149 R HA 0.150 4.587 4.340 0.162 0.000 0.195 149 R C 0.551 176.693 176.300 -0.264 0.000 0.935 149 R CA 0.059 55.996 56.100 -0.271 0.000 1.033 149 R CB 0.324 30.497 30.300 -0.213 0.000 0.964 149 R HN -0.002 nan 8.270 nan 0.000 0.489 150 S N 0.742 116.217 115.700 -0.376 0.000 2.552 150 S HA -0.002 4.565 4.470 0.162 0.000 0.289 150 S C 0.714 175.240 174.600 -0.123 0.000 1.304 150 S CA 0.146 58.141 58.200 -0.342 0.000 1.063 150 S CB 0.426 63.368 63.200 -0.430 0.000 0.848 150 S HN 0.095 nan 8.310 nan 0.000 0.499 151 K N 3.430 123.776 120.400 -0.089 0.000 2.358 151 K HA 0.260 4.677 4.320 0.162 0.000 0.200 151 K C 0.020 176.606 176.600 -0.024 0.000 1.030 151 K CA 0.027 56.293 56.287 -0.034 0.000 1.097 151 K CB 0.156 32.635 32.500 -0.036 0.000 0.862 151 K HN 0.616 nan 8.250 nan 0.000 0.534 152 I N 1.458 122.010 120.570 -0.030 0.000 2.556 152 I HA -0.052 4.215 4.170 0.162 0.000 0.284 152 I C 1.741 177.805 176.117 -0.089 0.000 1.114 152 I CA -0.243 61.007 61.300 -0.083 0.000 1.418 152 I CB 1.255 39.163 38.000 -0.154 0.000 1.394 152 I HN 0.031 nan 8.210 nan 0.000 0.552 153 A N 6.299 129.061 122.820 -0.096 0.000 1.894 153 A HA -0.198 4.219 4.320 0.162 0.000 0.220 153 A C 2.156 179.710 177.584 -0.051 0.000 1.237 153 A CA 2.391 54.394 52.037 -0.057 0.000 0.660 153 A CB -0.865 18.096 19.000 -0.065 0.000 0.835 153 A HN 0.620 nan 8.150 nan 0.000 0.461 154 V N -1.237 118.569 119.914 -0.180 0.000 2.427 154 V HA -0.176 4.041 4.120 0.162 0.000 0.248 154 V C 2.298 178.450 176.094 0.097 0.000 1.051 154 V CA 1.898 64.124 62.300 -0.122 0.000 1.048 154 V CB -0.910 30.762 31.823 -0.251 0.000 0.666 154 V HN 0.559 nan 8.190 nan 0.000 0.456 155 F N 0.519 120.583 119.950 0.189 0.000 2.325 155 F HA -0.024 4.600 4.527 0.163 0.000 0.299 155 F C 2.138 178.159 175.800 0.368 0.000 1.090 155 F CA 1.021 59.221 58.000 0.333 0.000 1.392 155 F CB -0.995 38.071 39.000 0.110 0.000 1.053 155 F HN 0.295 nan 8.300 nan 0.000 0.521 156 D N 0.473 121.085 120.400 0.353 0.000 2.144 156 D HA -0.178 4.559 4.640 0.162 0.000 0.200 156 D C 2.198 178.694 176.300 0.327 0.000 0.978 156 D CA 1.184 55.376 54.000 0.319 0.000 0.833 156 D CB -0.059 40.849 40.800 0.179 0.000 0.961 156 D HN 0.163 nan 8.370 nan 0.000 0.470 157 K N -0.675 119.878 120.400 0.256 0.000 2.148 157 K HA -0.072 4.346 4.320 0.162 0.000 0.204 157 K C 2.067 178.847 176.600 0.300 0.000 1.050 157 K CA 0.845 57.264 56.287 0.219 0.000 0.942 157 K CB -0.010 32.578 32.500 0.146 0.000 0.724 157 K HN 0.211 nan 8.250 nan 0.000 0.446 158 M N -0.621 119.223 119.600 0.406 0.000 2.200 158 M HA -0.136 4.441 4.480 0.162 0.000 0.265 158 M C 1.972 178.553 176.300 0.468 0.000 1.066 158 M CA 1.205 56.803 55.300 0.496 0.000 1.127 158 M CB -0.313 32.592 32.600 0.509 0.000 1.379 158 M HN 0.380 nan 8.290 nan 0.000 0.420 159 W N 1.171 122.647 121.300 0.294 0.000 2.381 159 W HA -0.175 4.583 4.660 0.163 0.000 0.301 159 W C 1.569 178.189 176.519 0.168 0.000 1.205 159 W CA 1.643 59.128 57.345 0.233 0.000 1.285 159 W CB -0.212 29.421 29.460 0.288 0.000 1.133 159 W HN 0.151 nan 8.180 nan 0.000 0.521 160 T N 0.450 115.054 114.554 0.084 0.000 2.720 160 T HA -0.327 4.121 4.350 0.162 0.000 0.268 160 T C 1.325 175.960 174.700 -0.108 0.000 1.037 160 T CA 2.047 64.102 62.100 -0.075 0.000 1.144 160 T CB -0.966 67.938 68.868 0.060 0.000 0.864 160 T HN 0.395 nan 8.240 nan 0.000 0.444 161 Y N 1.562 121.800 120.300 -0.104 0.000 2.114 161 Y HA -0.072 4.575 4.550 0.162 0.000 0.284 161 Y C 2.287 178.013 175.900 -0.289 0.000 1.143 161 Y CA 1.302 59.305 58.100 -0.162 0.000 1.135 161 Y CB -0.440 37.949 38.460 -0.117 0.000 0.980 161 Y HN 0.095 nan 8.280 nan 0.000 0.499 162 M N -0.073 119.214 119.600 -0.522 0.000 2.175 162 M HA -0.175 4.402 4.480 0.162 0.000 0.264 162 M C 2.219 178.148 176.300 -0.618 0.000 1.063 162 M CA 1.615 56.486 55.300 -0.715 0.000 1.119 162 M CB -0.319 32.109 32.600 -0.287 0.000 1.377 162 M HN 0.196 nan 8.290 nan 0.000 0.415 163 R N -0.435 119.666 120.500 -0.665 0.000 2.139 163 R HA -0.101 4.337 4.340 0.162 0.000 0.243 163 R C 1.225 177.327 176.300 -0.331 0.000 1.145 163 R CA 1.396 57.140 56.100 -0.593 0.000 0.976 163 R CB -0.142 29.710 30.300 -0.747 0.000 0.866 163 R HN 0.220 nan 8.270 nan 0.000 0.449 164 S N -1.232 114.236 115.700 -0.387 0.000 2.900 164 S HA 0.296 4.864 4.470 0.162 0.000 0.253 164 S C -0.330 174.072 174.600 -0.331 0.000 1.029 164 S CA -0.440 57.590 58.200 -0.283 0.000 1.096 164 S CB 1.502 64.569 63.200 -0.222 0.000 1.067 164 S HN 0.357 nan 8.310 nan 0.000 0.610 165 A N 1.977 124.486 122.820 -0.520 0.000 2.477 165 A HA 0.475 4.892 4.320 0.162 0.000 0.246 165 A C 0.198 177.601 177.584 -0.303 0.000 1.078 165 A CA 0.370 52.070 52.037 -0.561 0.000 0.770 165 A CB 0.273 18.724 19.000 -0.915 0.000 1.011 165 A HN 0.177 nan 8.150 nan 0.000 0.494 166 E N 2.150 122.233 120.200 -0.196 0.000 2.216 166 E HA 0.437 4.884 4.350 0.162 0.000 0.260 166 E C -2.242 174.310 176.600 -0.080 0.000 0.880 166 E CA -1.360 54.968 56.400 -0.119 0.000 0.765 166 E CB 1.347 30.997 29.700 -0.084 0.000 1.174 166 E HN 0.619 nan 8.360 nan 0.000 0.417 167 P HA 0.086 nan 4.420 nan 0.000 0.273 167 P C -0.214 177.003 177.300 -0.139 0.000 1.250 167 P CA -0.411 62.635 63.100 -0.090 0.000 0.793 167 P CB 0.515 32.171 31.700 -0.073 0.000 1.011 168 S N -0.180 115.443 115.700 -0.127 0.000 2.558 168 S HA 0.066 4.634 4.470 0.162 0.000 0.288 168 S C 0.869 175.345 174.600 -0.207 0.000 1.318 168 S CA -0.155 57.949 58.200 -0.159 0.000 1.056 168 S CB -0.051 63.121 63.200 -0.046 0.000 0.853 168 S HN 0.349 nan 8.310 nan 0.000 0.505 169 V N 2.627 122.315 119.914 -0.375 0.000 3.528 169 V HA 0.485 4.702 4.120 0.162 0.000 0.294 169 V C 0.057 176.028 176.094 -0.205 0.000 1.404 169 V CA -0.361 61.774 62.300 -0.276 0.000 1.065 169 V CB -1.122 30.514 31.823 -0.312 0.000 0.904 169 V HN 0.657 nan 8.190 nan 0.000 0.435 170 F N 1.762 121.761 119.950 0.080 0.000 2.375 170 F HA 0.685 5.310 4.527 0.162 0.000 0.333 170 F C 0.348 176.199 175.800 0.084 0.000 1.104 170 F CA -0.754 57.325 58.000 0.132 0.000 1.149 170 F CB 1.693 40.761 39.000 0.115 0.000 1.190 170 F HN 0.056 nan 8.300 nan 0.000 0.533 171 V N 0.466 120.571 119.914 0.318 0.000 2.864 171 V HA 0.554 4.771 4.120 0.162 0.000 0.314 171 V C 0.330 176.521 176.094 0.161 0.000 1.073 171 V CA -1.085 61.305 62.300 0.149 0.000 0.956 171 V CB 2.034 33.876 31.823 0.032 0.000 1.023 171 V HN 0.825 nan 8.190 nan 0.000 0.435 172 R N 0.916 121.474 120.500 0.097 0.000 2.127 172 R HA 0.188 4.625 4.340 0.162 0.000 0.217 172 R C 0.700 177.059 176.300 0.097 0.000 1.074 172 R CA 1.263 57.418 56.100 0.092 0.000 0.991 172 R CB 0.157 30.494 30.300 0.060 0.000 0.895 172 R HN 0.975 nan 8.270 nan 0.000 0.450 173 T N -4.258 110.346 114.554 0.083 0.000 2.901 173 T HA 0.243 4.690 4.350 0.162 0.000 0.293 173 T C 0.883 175.643 174.700 0.101 0.000 1.084 173 T CA -0.837 61.320 62.100 0.094 0.000 1.008 173 T CB 2.073 70.980 68.868 0.065 0.000 1.170 173 T HN -0.202 nan 8.240 nan 0.000 0.509 174 T N 1.345 115.989 114.554 0.149 0.000 2.684 174 T HA -0.075 4.373 4.350 0.162 0.000 0.267 174 T C 2.427 177.174 174.700 0.077 0.000 1.036 174 T CA 1.752 63.966 62.100 0.190 0.000 1.148 174 T CB -0.915 68.091 68.868 0.231 0.000 0.863 174 T HN 0.856 nan 8.240 nan 0.000 0.436 175 A N 1.305 124.165 122.820 0.068 0.000 1.917 175 A HA -0.220 4.197 4.320 0.162 0.000 0.219 175 A C 2.227 179.801 177.584 -0.017 0.000 1.182 175 A CA 2.071 54.130 52.037 0.036 0.000 0.633 175 A CB -0.654 18.370 19.000 0.040 0.000 0.819 175 A HN 0.617 nan 8.150 nan 0.000 0.448 176 E N -0.848 119.331 120.200 -0.036 0.000 2.106 176 E HA -0.093 4.354 4.350 0.162 0.000 0.192 176 E C 2.118 178.615 176.600 -0.172 0.000 0.984 176 E CA 0.821 57.175 56.400 -0.077 0.000 0.806 176 E CB -0.345 29.325 29.700 -0.050 0.000 0.750 176 E HN 0.554 nan 8.360 nan 0.000 0.458 177 G N 0.533 109.147 108.800 -0.311 0.000 2.418 177 G HA2 -0.219 3.838 3.960 0.162 0.000 0.217 177 G HA3 -0.219 3.838 3.960 0.162 0.000 0.217 177 G C 1.642 176.290 174.900 -0.420 0.000 1.158 177 G CA 0.851 45.521 45.100 -0.716 0.000 0.771 177 G HN 0.204 nan 8.290 nan 0.000 0.545 178 V N 1.456 121.246 119.914 -0.206 0.000 2.358 178 V HA -0.097 4.120 4.120 0.162 0.000 0.246 178 V C 3.297 179.395 176.094 0.007 0.000 1.047 178 V CA 1.961 64.260 62.300 -0.003 0.000 1.035 178 V CB -0.724 31.136 31.823 0.063 0.000 0.658 178 V HN 0.467 nan 8.190 nan 0.000 0.452 179 A N -0.155 122.648 122.820 -0.027 0.000 1.930 179 A HA -0.222 4.195 4.320 0.162 0.000 0.217 179 A C 2.394 179.960 177.584 -0.030 0.000 1.175 179 A CA 1.869 53.894 52.037 -0.020 0.000 0.627 179 A CB -0.518 18.463 19.000 -0.030 0.000 0.815 179 A HN 0.478 nan 8.150 nan 0.000 0.443 180 R N -0.464 119.990 120.500 -0.077 0.000 2.075 180 R HA -0.072 4.365 4.340 0.162 0.000 0.232 180 R C 1.900 178.226 176.300 0.044 0.000 1.126 180 R CA 1.575 57.597 56.100 -0.129 0.000 0.963 180 R CB -0.331 29.728 30.300 -0.403 0.000 0.858 180 R HN 0.302 nan 8.270 nan 0.000 0.435 181 V N 0.848 120.876 119.914 0.190 0.000 2.295 181 V HA -0.230 3.987 4.120 0.162 0.000 0.246 181 V C 2.344 178.518 176.094 0.134 0.000 1.049 181 V CA 1.930 64.381 62.300 0.252 0.000 1.024 181 V CB -0.468 31.494 31.823 0.232 0.000 0.648 181 V HN 0.368 nan 8.190 nan 0.000 0.447 182 R N -0.067 120.484 120.500 0.085 0.000 2.120 182 R HA -0.075 4.362 4.340 0.162 0.000 0.234 182 R C 1.894 178.220 176.300 0.043 0.000 1.123 182 R CA 0.888 57.022 56.100 0.057 0.000 0.975 182 R CB -0.087 30.238 30.300 0.040 0.000 0.866 182 R HN 0.342 nan 8.270 nan 0.000 0.446 183 K N -0.550 119.869 120.400 0.032 0.000 2.358 183 K HA 0.186 4.603 4.320 0.162 0.000 0.197 183 K C 0.776 177.389 176.600 0.021 0.000 1.025 183 K CA 0.278 56.575 56.287 0.017 0.000 1.104 183 K CB 1.208 33.706 32.500 -0.003 0.000 0.855 183 K HN -0.069 nan 8.250 nan 0.000 0.531 184 S N 0.985 116.712 115.700 0.046 0.000 2.597 184 S HA 0.099 4.667 4.470 0.162 0.000 0.224 184 S C -0.009 174.630 174.600 0.066 0.000 0.955 184 S CA -0.201 58.033 58.200 0.058 0.000 0.933 184 S CB -0.022 63.239 63.200 0.101 0.000 0.788 184 S HN 0.227 nan 8.310 nan 0.000 0.488 185 K N 0.761 121.194 120.400 0.054 0.000 3.035 185 K HA -0.223 4.194 4.320 0.162 0.000 0.262 185 K C 0.775 177.407 176.600 0.054 0.000 1.024 185 K CA 0.332 56.647 56.287 0.047 0.000 0.748 185 K CB -2.251 30.270 32.500 0.035 0.000 1.247 185 K HN 0.623 nan 8.250 nan 0.000 0.482 186 G N -0.087 108.755 108.800 0.070 0.000 2.132 186 G HA2 -0.297 3.760 3.960 0.162 0.000 0.234 186 G HA3 -0.297 3.760 3.960 0.162 0.000 0.234 186 G C 0.467 175.414 174.900 0.079 0.000 0.989 186 G CA 0.466 45.607 45.100 0.068 0.000 0.676 186 G HN 0.241 nan 8.290 nan 0.000 0.522 187 K N -0.929 119.534 120.400 0.105 0.000 2.373 187 K HA 0.283 4.700 4.320 0.162 0.000 0.202 187 K C -0.269 176.452 176.600 0.203 0.000 1.025 187 K CA -0.232 56.127 56.287 0.119 0.000 1.115 187 K CB 0.733 33.290 32.500 0.095 0.000 0.858 187 K HN 0.522 nan 8.250 nan 0.000 0.525 188 Y N 0.590 120.930 120.300 0.066 0.000 2.386 188 Y HA 0.495 5.142 4.550 0.162 0.000 0.334 188 Y C -1.413 174.560 175.900 0.123 0.000 1.002 188 Y CA -1.336 56.818 58.100 0.090 0.000 1.068 188 Y CB 1.549 40.045 38.460 0.061 0.000 1.203 188 Y HN -0.005 nan 8.280 nan 0.000 0.443 189 A N 5.321 127.886 122.820 -0.427 0.000 2.330 189 A HA 0.604 5.021 4.320 0.162 0.000 0.327 189 A C -2.329 174.991 177.584 -0.439 0.000 1.155 189 A CA -0.539 51.335 52.037 -0.272 0.000 0.803 189 A CB 0.635 19.571 19.000 -0.107 0.000 1.208 189 A HN 0.682 nan 8.150 nan 0.000 0.477 190 Y N 2.297 122.439 120.300 -0.263 0.000 2.335 190 Y HA 0.608 5.255 4.550 0.162 0.000 0.338 190 Y C -1.073 174.836 175.900 0.015 0.000 0.977 190 Y CA -1.312 56.726 58.100 -0.104 0.000 1.114 190 Y CB 1.278 39.795 38.460 0.095 0.000 1.182 190 Y HN 0.550 nan 8.280 nan 0.000 0.463 191 L N 8.206 129.262 121.223 -0.278 0.000 2.257 191 L HA 0.599 5.036 4.340 0.162 0.000 0.290 191 L C -0.599 175.984 176.870 -0.479 0.000 1.044 191 L CA -0.359 54.341 54.840 -0.234 0.000 0.810 191 L CB 0.676 42.770 42.059 0.059 0.000 1.193 191 L HN 0.704 nan 8.230 nan 0.000 0.425 192 L N -0.251 120.748 121.223 -0.372 0.000 2.765 192 L HA 0.665 5.102 4.340 0.162 0.000 0.263 192 L C -0.956 175.822 176.870 -0.154 0.000 1.068 192 L CA -1.220 53.436 54.840 -0.306 0.000 0.903 192 L CB 1.583 43.406 42.059 -0.392 0.000 1.512 192 L HN 0.168 nan 8.230 nan 0.000 0.404 193 E N 0.935 121.082 120.200 -0.088 0.000 2.465 193 E HA 0.077 4.524 4.350 0.162 0.000 0.260 193 E C 1.076 177.670 176.600 -0.009 0.000 0.980 193 E CA 0.842 57.204 56.400 -0.063 0.000 0.927 193 E CB 1.189 30.899 29.700 0.018 0.000 0.934 193 E HN 0.696 nan 8.360 nan 0.000 0.459 194 S N 1.434 117.101 115.700 -0.054 0.000 2.400 194 S HA -0.253 4.314 4.470 0.162 0.000 0.232 194 S C 1.842 176.490 174.600 0.081 0.000 1.025 194 S CA 1.539 59.732 58.200 -0.012 0.000 0.993 194 S CB -0.726 62.432 63.200 -0.070 0.000 0.808 194 S HN 0.676 nan 8.310 nan 0.000 0.478 195 T N -0.410 114.213 114.554 0.116 0.000 2.777 195 T HA -0.020 4.427 4.350 0.162 0.000 0.266 195 T C 1.705 176.698 174.700 0.489 0.000 1.040 195 T CA 1.380 63.648 62.100 0.280 0.000 1.141 195 T CB -0.521 68.574 68.868 0.378 0.000 0.868 195 T HN 0.343 nan 8.240 nan 0.000 0.444 196 M N 2.113 121.931 119.600 0.364 0.000 2.254 196 M HA 0.161 4.739 4.480 0.162 0.000 0.265 196 M C 1.946 178.431 176.300 0.308 0.000 1.066 196 M CA 1.109 56.615 55.300 0.344 0.000 1.123 196 M CB -1.013 31.747 32.600 0.267 0.000 1.388 196 M HN 0.179 nan 8.290 nan 0.000 0.425 197 N N 0.997 119.834 118.700 0.227 0.000 2.043 197 N HA -0.226 4.611 4.740 0.162 0.000 0.193 197 N C 1.458 177.093 175.510 0.207 0.000 1.037 197 N CA 2.080 55.239 53.050 0.182 0.000 0.851 197 N CB -0.320 38.232 38.487 0.108 0.000 1.027 197 N HN 0.734 nan 8.380 nan 0.000 0.422 198 E N -1.728 118.625 120.200 0.255 0.000 2.347 198 E HA -0.186 4.261 4.350 0.162 0.000 0.196 198 E C 1.657 178.464 176.600 0.344 0.000 1.008 198 E CA 0.534 57.104 56.400 0.283 0.000 0.852 198 E CB -0.513 29.355 29.700 0.281 0.000 0.783 198 E HN 0.514 nan 8.360 nan 0.000 0.505 199 Y N 1.804 122.249 120.300 0.242 0.000 2.206 199 Y HA -0.059 4.589 4.550 0.164 0.000 0.292 199 Y C 2.068 177.948 175.900 -0.034 0.000 1.123 199 Y CA 1.042 59.115 58.100 -0.044 0.000 1.142 199 Y CB 0.066 38.365 38.460 -0.269 0.000 1.006 199 Y HN -0.048 nan 8.280 nan 0.000 0.518 200 I N 0.715 121.309 120.570 0.040 0.000 2.394 200 I HA -0.239 4.028 4.170 0.162 0.000 0.251 200 I C 2.251 178.347 176.117 -0.035 0.000 1.136 200 I CA 1.474 62.758 61.300 -0.026 0.000 1.425 200 I CB -1.311 36.754 38.000 0.109 0.000 1.079 200 I HN 0.394 nan 8.210 nan 0.000 0.425 201 E N 0.648 120.865 120.200 0.028 0.000 2.333 201 E HA -0.207 4.240 4.350 0.162 0.000 0.198 201 E C 1.439 178.044 176.600 0.008 0.000 1.007 201 E CA 0.779 57.206 56.400 0.044 0.000 0.845 201 E CB 0.284 30.044 29.700 0.100 0.000 0.766 201 E HN 0.434 nan 8.360 nan 0.000 0.507 202 Q N 0.023 119.776 119.800 -0.078 0.000 2.282 202 Q HA 0.128 4.565 4.340 0.162 0.000 0.206 202 Q C -0.108 175.779 176.000 -0.189 0.000 0.878 202 Q CA 0.100 55.837 55.803 -0.109 0.000 0.944 202 Q CB 0.669 29.319 28.738 -0.147 0.000 1.100 202 Q HN -0.043 nan 8.270 nan 0.000 0.509 203 R N 1.060 121.433 120.500 -0.211 0.000 2.457 203 R HA 0.299 4.737 4.340 0.162 0.000 0.284 203 R C 0.061 176.314 176.300 -0.079 0.000 1.024 203 R CA -0.303 55.690 56.100 -0.179 0.000 1.025 203 R CB 0.651 30.840 30.300 -0.185 0.000 1.063 203 R HN -0.092 nan 8.270 nan 0.000 0.493 204 K N 2.714 123.080 120.400 -0.055 0.000 2.319 204 K HA 0.111 4.528 4.320 0.162 0.000 0.265 204 K C -1.585 175.007 176.600 -0.014 0.000 1.000 204 K CA -1.111 55.161 56.287 -0.024 0.000 0.943 204 K CB 0.410 32.901 32.500 -0.016 0.000 0.950 204 K HN 0.384 nan 8.250 nan 0.000 0.485 205 P HA 0.184 nan 4.420 nan 0.000 0.243 205 P C -0.874 176.430 177.300 0.007 0.000 1.672 205 P CA -0.235 62.866 63.100 0.003 0.000 1.000 205 P CB -0.354 31.351 31.700 0.008 0.000 1.562 206 c N 0.847 119.449 118.600 0.004 0.000 4.235 206 c HA -0.121 4.546 4.570 0.162 0.000 0.301 206 c C 1.162 175.265 174.090 0.022 0.000 1.409 206 c CA 1.097 57.433 56.329 0.012 0.000 2.024 206 c CB -2.943 39.575 42.510 0.013 0.000 1.286 206 c HN 0.530 nan 8.230 nan 0.000 0.746 207 D N -0.558 119.857 120.400 0.026 0.000 2.398 207 D HA 0.147 4.884 4.640 0.162 0.000 0.210 207 D C 0.625 176.952 176.300 0.044 0.000 1.094 207 D CA 0.770 54.789 54.000 0.033 0.000 0.839 207 D CB -0.052 40.767 40.800 0.031 0.000 0.963 207 D HN 0.681 nan 8.370 nan 0.000 0.506 208 T N -2.133 112.450 114.554 0.048 0.000 2.945 208 T HA 0.672 5.119 4.350 0.162 0.000 0.286 208 T C -0.149 174.588 174.700 0.062 0.000 1.025 208 T CA -0.977 61.162 62.100 0.064 0.000 1.039 208 T CB 2.271 71.186 68.868 0.078 0.000 1.068 208 T HN 0.106 nan 8.240 nan 0.000 0.497 209 M N 1.606 121.247 119.600 0.068 0.000 2.322 209 M HA 0.435 5.012 4.480 0.162 0.000 0.285 209 M C -1.387 174.952 176.300 0.064 0.000 1.119 209 M CA -0.719 54.618 55.300 0.063 0.000 0.953 209 M CB 2.242 34.871 32.600 0.049 0.000 1.701 209 M HN 0.839 nan 8.290 nan 0.000 0.479 210 K N 4.285 124.725 120.400 0.068 0.000 2.258 210 K HA 0.623 5.040 4.320 0.162 0.000 0.284 210 K C -1.315 175.308 176.600 0.039 0.000 1.051 210 K CA -0.528 55.793 56.287 0.058 0.000 0.923 210 K CB 0.799 33.341 32.500 0.071 0.000 1.046 210 K HN 0.550 nan 8.250 nan 0.000 0.474 211 V N 0.506 120.435 119.914 0.024 0.000 2.962 211 V HA 0.876 5.094 4.120 0.162 0.000 0.313 211 V C 0.092 176.189 176.094 0.004 0.000 1.099 211 V CA -0.157 62.151 62.300 0.014 0.000 0.971 211 V CB 0.853 32.682 31.823 0.010 0.000 1.028 211 V HN 1.083 nan 8.190 nan 0.000 0.430 212 G N 1.382 110.184 108.800 0.003 0.000 2.829 212 G HA2 0.352 4.409 3.960 0.162 0.000 0.628 212 G HA3 0.352 4.409 3.960 0.162 0.000 0.628 212 G C 0.215 175.113 174.900 -0.002 0.000 1.412 212 G CA -0.062 45.038 45.100 0.001 0.000 0.864 212 G HN 2.159 nan 8.290 nan 0.000 0.544 213 G N -0.162 108.637 108.800 -0.001 0.000 2.572 213 G HA2 0.496 4.554 3.960 0.162 0.000 0.261 213 G HA3 0.496 4.554 3.960 0.162 0.000 0.261 213 G C 0.266 175.156 174.900 -0.018 0.000 1.197 213 G CA -0.104 44.991 45.100 -0.009 0.000 0.870 213 G HN 0.845 nan 8.290 nan 0.000 0.548 214 N N -0.371 118.302 118.700 -0.045 0.000 2.453 214 N HA 0.073 4.911 4.740 0.162 0.000 0.253 214 N C 1.554 177.018 175.510 -0.077 0.000 1.252 214 N CA -0.361 52.635 53.050 -0.089 0.000 0.917 214 N CB 1.414 39.824 38.487 -0.128 0.000 1.117 214 N HN 0.320 nan 8.380 nan 0.000 0.442 215 L N -0.419 120.704 121.223 -0.167 0.000 2.270 215 L HA 0.044 4.481 4.340 0.162 0.000 0.210 215 L C 0.482 177.227 176.870 -0.208 0.000 1.104 215 L CA 0.752 55.489 54.840 -0.172 0.000 0.804 215 L CB -0.355 41.388 42.059 -0.526 0.000 0.937 215 L HN 0.599 nan 8.230 nan 0.000 0.450 216 D N -1.929 118.255 120.400 -0.361 0.000 2.664 216 D HA 0.273 5.010 4.640 0.162 0.000 0.292 216 D C -0.947 175.205 176.300 -0.247 0.000 1.214 216 D CA -0.554 53.280 54.000 -0.278 0.000 0.932 216 D CB 1.657 42.182 40.800 -0.458 0.000 1.420 216 D HN -0.293 nan 8.370 nan 0.000 0.471 217 S N -0.668 114.914 115.700 -0.196 0.000 2.659 217 S HA 0.570 5.137 4.470 0.162 0.000 0.312 217 S C -0.555 173.912 174.600 -0.222 0.000 1.114 217 S CA -0.841 57.242 58.200 -0.195 0.000 1.063 217 S CB 1.121 64.239 63.200 -0.137 0.000 0.996 217 S HN 0.342 nan 8.310 nan 0.000 0.478 218 K N 0.902 121.132 120.400 -0.284 0.000 2.349 218 K HA 0.873 5.290 4.320 0.162 0.000 0.243 218 K C -0.232 176.140 176.600 -0.380 0.000 1.058 218 K CA -1.169 54.924 56.287 -0.323 0.000 0.871 218 K CB 1.727 34.003 32.500 -0.374 0.000 1.337 218 K HN 0.610 nan 8.250 nan 0.000 0.469 219 G N 0.306 108.853 108.800 -0.423 0.000 2.719 219 G HA2 0.467 4.524 3.960 0.162 0.000 0.298 219 G HA3 0.467 4.524 3.960 0.162 0.000 0.298 219 G C -1.807 172.787 174.900 -0.510 0.000 1.411 219 G CA -0.461 44.354 45.100 -0.477 0.000 0.991 219 G HN 0.243 nan 8.290 nan 0.000 0.509 220 Y N 0.414 120.402 120.300 -0.520 0.000 2.319 220 Y HA 0.607 5.252 4.550 0.160 0.000 0.328 220 Y C 1.015 176.514 175.900 -0.668 0.000 1.133 220 Y CA -0.477 57.245 58.100 -0.630 0.000 1.265 220 Y CB 1.854 39.789 38.460 -0.875 0.000 1.218 220 Y HN 0.673 nan 8.280 nan 0.000 0.508 221 G N 2.500 111.280 108.800 -0.034 0.000 2.574 221 G HA2 0.645 4.703 3.960 0.162 0.000 0.299 221 G HA3 0.645 4.703 3.960 0.162 0.000 0.299 221 G C -1.334 173.929 174.900 0.604 0.000 1.298 221 G CA -0.986 44.287 45.100 0.288 0.000 0.952 221 G HN 0.553 nan 8.290 nan 0.000 0.477 222 I N 1.228 122.116 120.570 0.530 0.000 2.395 222 I HA 0.447 4.715 4.170 0.162 0.000 0.289 222 I C 0.750 176.968 176.117 0.168 0.000 1.023 222 I CA -0.265 61.220 61.300 0.309 0.000 1.350 222 I CB 1.603 39.704 38.000 0.169 0.000 1.409 222 I HN 0.503 nan 8.210 nan 0.000 0.507 223 A N 4.947 127.771 122.820 0.006 0.000 2.317 223 A HA 0.823 5.240 4.320 0.162 0.000 0.327 223 A C -0.136 177.319 177.584 -0.216 0.000 1.178 223 A CA -0.393 51.484 52.037 -0.267 0.000 0.817 223 A CB 0.926 19.660 19.000 -0.444 0.000 1.189 223 A HN 0.725 nan 8.150 nan 0.000 0.489 224 T N 0.205 114.610 114.554 -0.248 0.000 2.906 224 T HA 0.758 5.205 4.350 0.162 0.000 0.295 224 T C -3.175 171.391 174.700 -0.225 0.000 1.075 224 T CA -2.062 59.920 62.100 -0.198 0.000 1.005 224 T CB 1.548 70.332 68.868 -0.140 0.000 1.136 224 T HN 0.312 nan 8.240 nan 0.000 0.498 225 P HA 0.326 nan 4.420 nan 0.000 0.270 225 P C -0.562 176.648 177.300 -0.150 0.000 1.223 225 P CA -0.606 62.383 63.100 -0.185 0.000 0.785 225 P CB 0.322 31.931 31.700 -0.151 0.000 0.923 226 K N 1.515 121.831 120.400 -0.141 0.000 2.453 226 K HA 0.301 4.719 4.320 0.162 0.000 0.280 226 K C 1.318 177.873 176.600 -0.076 0.000 1.045 226 K CA 1.597 57.824 56.287 -0.101 0.000 1.059 226 K CB -1.218 31.229 32.500 -0.088 0.000 0.901 226 K HN 0.743 nan 8.250 nan 0.000 0.475 227 G N 2.015 110.778 108.800 -0.063 0.000 2.143 227 G HA2 -0.293 3.764 3.960 0.162 0.000 0.249 227 G HA3 -0.293 3.764 3.960 0.162 0.000 0.249 227 G C 0.213 175.081 174.900 -0.053 0.000 0.981 227 G CA 0.360 45.431 45.100 -0.049 0.000 0.665 227 G HN 0.701 nan 8.290 nan 0.000 0.528 228 S N 0.081 115.740 115.700 -0.068 0.000 2.572 228 S HA 0.475 5.043 4.470 0.162 0.000 0.279 228 S C 1.880 176.443 174.600 -0.062 0.000 1.341 228 S CA 0.888 59.042 58.200 -0.075 0.000 1.043 228 S CB 0.838 63.978 63.200 -0.099 0.000 0.887 228 S HN 1.482 nan 8.310 nan 0.000 0.516 229 S N 3.915 119.577 115.700 -0.063 0.000 2.607 229 S HA 0.054 4.622 4.470 0.162 0.000 0.224 229 S C 1.200 175.769 174.600 -0.052 0.000 0.969 229 S CA 0.142 58.312 58.200 -0.049 0.000 0.927 229 S CB -0.241 62.931 63.200 -0.045 0.000 0.772 229 S HN 0.606 nan 8.310 nan 0.000 0.533 230 L N 1.482 122.657 121.223 -0.080 0.000 2.463 230 L HA 0.407 4.844 4.340 0.162 0.000 0.219 230 L C 2.568 179.418 176.870 -0.034 0.000 1.088 230 L CA 0.932 55.723 54.840 -0.081 0.000 0.849 230 L CB -1.086 40.866 42.059 -0.180 0.000 1.012 230 L HN 0.408 nan 8.230 nan 0.000 0.468 231 G N 0.075 108.850 108.800 -0.040 0.000 2.513 231 G HA2 -0.421 3.637 3.960 0.162 0.000 0.219 231 G HA3 -0.421 3.637 3.960 0.162 0.000 0.219 231 G C 1.512 176.419 174.900 0.011 0.000 1.160 231 G CA 1.354 46.441 45.100 -0.022 0.000 0.767 231 G HN 0.440 nan 8.290 nan 0.000 0.571 232 N N 0.822 119.531 118.700 0.015 0.000 2.106 232 N HA 0.035 4.872 4.740 0.162 0.000 0.188 232 N C 2.379 177.925 175.510 0.059 0.000 1.029 232 N CA 1.757 54.826 53.050 0.031 0.000 0.848 232 N CB -0.371 38.130 38.487 0.024 0.000 1.007 232 N HN 0.262 nan 8.380 nan 0.000 0.423 233 A N -0.268 122.596 122.820 0.072 0.000 1.929 233 A HA -0.003 4.415 4.320 0.162 0.000 0.216 233 A C 2.334 180.016 177.584 0.164 0.000 1.176 233 A CA 1.190 53.303 52.037 0.126 0.000 0.628 233 A CB -0.674 18.397 19.000 0.118 0.000 0.816 233 A HN 0.188 nan 8.150 nan 0.000 0.444 234 V N 0.803 120.789 119.914 0.120 0.000 2.427 234 V HA -0.243 3.974 4.120 0.162 0.000 0.248 234 V C 2.418 178.557 176.094 0.076 0.000 1.051 234 V CA 2.245 64.610 62.300 0.108 0.000 1.048 234 V CB -1.052 30.816 31.823 0.075 0.000 0.666 234 V HN 0.750 nan 8.190 nan 0.000 0.456 235 N N 0.359 119.101 118.700 0.069 0.000 2.084 235 N HA -0.149 4.688 4.740 0.162 0.000 0.190 235 N C 1.668 177.204 175.510 0.043 0.000 1.030 235 N CA 1.663 54.750 53.050 0.062 0.000 0.849 235 N CB -0.267 38.253 38.487 0.055 0.000 1.012 235 N HN 0.441 nan 8.380 nan 0.000 0.423 236 L N -0.354 120.898 121.223 0.049 0.000 2.093 236 L HA -0.025 4.412 4.340 0.162 0.000 0.208 236 L C 2.473 179.286 176.870 -0.094 0.000 1.085 236 L CA 1.046 55.903 54.840 0.028 0.000 0.755 236 L CB -0.662 41.459 42.059 0.104 0.000 0.904 236 L HN 0.224 nan 8.230 nan 0.000 0.435 237 A N -0.028 122.705 122.820 -0.145 0.000 1.908 237 A HA -0.168 4.249 4.320 0.162 0.000 0.218 237 A C 2.351 179.800 177.584 -0.225 0.000 1.181 237 A CA 1.947 53.727 52.037 -0.430 0.000 0.627 237 A CB -0.870 18.042 19.000 -0.147 0.000 0.818 237 A HN 0.197 nan 8.150 nan 0.000 0.445 238 V N 0.031 119.903 119.914 -0.070 0.000 2.343 238 V HA -0.259 3.958 4.120 0.162 0.000 0.247 238 V C 2.556 178.650 176.094 -0.001 0.000 1.051 238 V CA 1.979 64.282 62.300 0.004 0.000 1.036 238 V CB -0.757 31.123 31.823 0.096 0.000 0.654 238 V HN 0.567 nan 8.190 nan 0.000 0.451 239 L N -0.227 120.986 121.223 -0.017 0.000 2.056 239 L HA -0.174 4.264 4.340 0.162 0.000 0.207 239 L C 2.570 179.417 176.870 -0.038 0.000 1.078 239 L CA 1.775 56.608 54.840 -0.012 0.000 0.749 239 L CB -0.625 41.431 42.059 -0.004 0.000 0.901 239 L HN 0.294 nan 8.230 nan 0.000 0.433 240 K N 1.060 121.402 120.400 -0.096 0.000 2.020 240 K HA -0.196 4.221 4.320 0.162 0.000 0.212 240 K C 1.972 178.525 176.600 -0.079 0.000 1.050 240 K CA 1.728 57.949 56.287 -0.111 0.000 0.929 240 K CB -0.403 31.945 32.500 -0.253 0.000 0.714 240 K HN 0.158 nan 8.250 nan 0.000 0.443 241 L N 0.652 121.819 121.223 -0.093 0.000 2.201 241 L HA -0.125 4.312 4.340 0.162 0.000 0.212 241 L C 2.231 179.098 176.870 -0.004 0.000 1.105 241 L CA 1.144 55.954 54.840 -0.049 0.000 0.775 241 L CB -0.532 41.492 42.059 -0.058 0.000 0.913 241 L HN 0.366 nan 8.230 nan 0.000 0.440 242 N N 0.391 119.097 118.700 0.009 0.000 2.171 242 N HA -0.176 4.661 4.740 0.162 0.000 0.184 242 N C 1.722 177.243 175.510 0.018 0.000 1.021 242 N CA 1.302 54.371 53.050 0.031 0.000 0.854 242 N CB 0.126 38.636 38.487 0.039 0.000 0.994 242 N HN 0.286 nan 8.380 nan 0.000 0.426 243 E N -0.370 119.833 120.200 0.005 0.000 2.208 243 E HA -0.082 4.365 4.350 0.162 0.000 0.193 243 E C 1.643 178.247 176.600 0.005 0.000 0.988 243 E CA 0.506 56.908 56.400 0.004 0.000 0.828 243 E CB 0.003 29.703 29.700 0.001 0.000 0.763 243 E HN 0.525 nan 8.360 nan 0.000 0.478 244 Q N -0.619 119.183 119.800 0.002 0.000 2.378 244 Q HA -0.010 4.427 4.340 0.162 0.000 0.205 244 Q C 1.119 177.126 176.000 0.012 0.000 0.954 244 Q CA 0.631 56.437 55.803 0.005 0.000 0.901 244 Q CB 0.468 29.206 28.738 0.000 0.000 0.981 244 Q HN 0.418 nan 8.270 nan 0.000 0.483 245 G N 0.344 109.155 108.800 0.018 0.000 2.157 245 G HA2 -0.290 3.767 3.960 0.162 0.000 0.248 245 G HA3 -0.290 3.767 3.960 0.162 0.000 0.248 245 G C 0.607 175.529 174.900 0.037 0.000 0.979 245 G CA 0.268 45.384 45.100 0.027 0.000 0.650 245 G HN 0.342 nan 8.290 nan 0.000 0.529 246 L N -0.154 121.087 121.223 0.030 0.000 2.156 246 L HA 0.165 4.602 4.340 0.162 0.000 0.208 246 L C 2.926 179.828 176.870 0.053 0.000 1.095 246 L CA 1.197 56.055 54.840 0.029 0.000 0.770 246 L CB -0.227 41.834 42.059 0.003 0.000 0.914 246 L HN 0.397 nan 8.230 nan 0.000 0.439 247 L N -0.906 120.364 121.223 0.078 0.000 2.056 247 L HA -0.195 4.242 4.340 0.162 0.000 0.207 247 L C 2.073 179.068 176.870 0.209 0.000 1.078 247 L CA 0.975 55.910 54.840 0.158 0.000 0.749 247 L CB -0.595 41.582 42.059 0.197 0.000 0.901 247 L HN 0.269 nan 8.230 nan 0.000 0.433 248 D N 0.096 120.578 120.400 0.136 0.000 2.144 248 D HA -0.174 4.563 4.640 0.162 0.000 0.200 248 D C 2.100 178.485 176.300 0.141 0.000 0.978 248 D CA 1.006 55.078 54.000 0.120 0.000 0.833 248 D CB 0.010 40.853 40.800 0.070 0.000 0.961 248 D HN 0.213 nan 8.370 nan 0.000 0.470 249 K N 0.258 120.728 120.400 0.117 0.000 2.097 249 K HA -0.117 4.300 4.320 0.162 0.000 0.205 249 K C 1.980 178.675 176.600 0.158 0.000 1.050 249 K CA 0.446 56.799 56.287 0.110 0.000 0.938 249 K CB 0.004 32.544 32.500 0.067 0.000 0.718 249 K HN -0.021 nan 8.250 nan 0.000 0.442 250 L N 1.724 123.064 121.223 0.195 0.000 2.109 250 L HA -0.089 4.348 4.340 0.162 0.000 0.207 250 L C 2.272 179.500 176.870 0.597 0.000 1.086 250 L CA 1.632 56.644 54.840 0.286 0.000 0.760 250 L CB -0.425 41.666 42.059 0.053 0.000 0.910 250 L HN 0.084 nan 8.230 nan 0.000 0.437 251 K N -0.657 120.077 120.400 0.557 0.000 2.057 251 K HA -0.204 4.214 4.320 0.162 0.000 0.206 251 K C 1.969 178.844 176.600 0.458 0.000 1.050 251 K CA 1.500 58.048 56.287 0.435 0.000 0.935 251 K CB -0.057 32.452 32.500 0.014 0.000 0.715 251 K HN 0.277 nan 8.250 nan 0.000 0.439 252 N N 1.242 120.159 118.700 0.362 0.000 2.149 252 N HA -0.202 4.635 4.740 0.162 0.000 0.188 252 N C 1.717 177.423 175.510 0.327 0.000 1.019 252 N CA 1.491 54.781 53.050 0.400 0.000 0.857 252 N CB 0.038 38.671 38.487 0.244 0.000 0.997 252 N HN 0.141 nan 8.380 nan 0.000 0.426 253 K N -0.810 119.717 120.400 0.211 0.000 2.002 253 K HA -0.148 4.269 4.320 0.162 0.000 0.209 253 K C 1.406 177.968 176.600 -0.064 0.000 1.048 253 K CA 1.577 57.849 56.287 -0.025 0.000 0.930 253 K CB -0.272 32.098 32.500 -0.217 0.000 0.714 253 K HN 0.318 nan 8.250 nan 0.000 0.438 254 W N -0.910 120.571 121.300 0.302 0.000 2.863 254 W HA 0.039 4.795 4.660 0.160 0.000 0.258 254 W C 1.893 178.476 176.519 0.107 0.000 1.298 254 W CA -0.484 56.972 57.345 0.185 0.000 1.451 254 W CB 0.092 29.640 29.460 0.147 0.000 1.107 254 W HN 0.222 nan 8.180 nan 0.000 0.641 255 W N -2.260 119.112 121.300 0.121 0.000 2.644 255 W HA -0.011 4.745 4.660 0.160 0.000 0.279 255 W C 1.295 177.592 176.519 -0.371 0.000 1.164 255 W CA 0.849 58.084 57.345 -0.184 0.000 1.457 255 W CB -0.518 28.592 29.460 -0.582 0.000 1.087 255 W HN -0.082 nan 8.180 nan 0.000 0.573 256 Y N -0.304 120.190 120.300 0.323 0.000 2.607 256 Y HA 0.039 4.686 4.550 0.161 0.000 0.276 256 Y C 2.025 177.979 175.900 0.091 0.000 1.117 256 Y CA 0.198 58.403 58.100 0.175 0.000 1.273 256 Y CB -0.877 37.675 38.460 0.154 0.000 1.282 256 Y HN -0.276 nan 8.280 nan 0.000 0.514 257 D N 0.930 121.452 120.400 0.204 0.000 2.097 257 D HA -0.118 4.619 4.640 0.162 0.000 0.195 257 D C 1.145 177.463 176.300 0.031 0.000 0.989 257 D CA 1.446 55.495 54.000 0.082 0.000 0.827 257 D CB -0.174 40.635 40.800 0.015 0.000 0.966 257 D HN 0.268 nan 8.370 nan 0.000 0.456 258 K N 0.643 121.048 120.400 0.009 0.000 2.476 258 K HA 0.198 4.615 4.320 0.162 0.000 0.196 258 K C 0.938 177.542 176.600 0.007 0.000 1.025 258 K CA -0.271 56.013 56.287 -0.006 0.000 1.138 258 K CB 0.528 33.018 32.500 -0.017 0.000 0.860 258 K HN -0.009 nan 8.250 nan 0.000 0.515 259 G N 0.998 109.815 108.800 0.028 0.000 2.544 259 G HA2 -0.050 4.007 3.960 0.162 0.000 0.242 259 G HA3 -0.050 4.007 3.960 0.162 0.000 0.242 259 G C 0.004 174.905 174.900 0.001 0.000 1.247 259 G CA -0.312 44.792 45.100 0.006 0.000 0.840 259 G HN 0.269 nan 8.290 nan 0.000 0.578 260 E N -0.437 119.748 120.200 -0.025 0.000 2.526 260 E HA 0.129 4.576 4.350 0.162 0.000 0.208 260 E C 0.329 176.928 176.600 -0.001 0.000 0.997 260 E CA -0.302 56.089 56.400 -0.016 0.000 0.961 260 E CB 0.626 30.304 29.700 -0.036 0.000 1.030 260 E HN 0.394 nan 8.360 nan 0.000 0.483 261 c N 0.000 118.607 118.600 0.011 0.000 2.653 261 c HA 0.000 4.667 4.570 0.162 0.000 0.325 261 c CA 0.000 56.344 56.329 0.025 0.000 1.963 261 c CB 0.000 42.527 42.510 0.029 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568