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 3mfe_1_D DATA FIRST_RESID 10 DATA SEQUENCE EQAMRERSEL ARKGIARAKS VVALAYAGGV LFVAENPSRS LQKISELYDR DATA SEQUENCE VGFAAAGKFN EFDNLRRGGI QFADTRGYAY DRRDVTGRQL ANVYAQTLGT DATA SEQUENCE IFTEQAKPYE VELCVAEVAH YGETKRPELY RITYDGSIAD EPHFVVMGGT DATA SEQUENCE TEPIANALKE SYAENASLTD ALRIAVAALR AGSXXXXXXX XXXXXVASLE DATA SEQUENCE VAVLDANRPR RAFRRITGSA LQALL 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 10 E HA 0.000 nan 4.350 nan 0.000 0.291 10 E C 0.000 176.606 176.600 0.010 0.000 1.382 10 E CA 0.000 56.407 56.400 0.011 0.000 0.976 10 E CB 0.000 29.709 29.700 0.015 0.000 0.812 11 Q N -0.417 119.384 119.800 0.002 0.000 2.204 11 Q HA 0.330 4.669 4.340 -0.000 0.000 0.198 11 Q C 1.686 177.686 176.000 0.000 0.000 0.946 11 Q CA 1.465 57.269 55.803 0.002 0.000 0.859 11 Q CB 0.363 29.100 28.738 -0.002 0.000 0.946 11 Q HN 0.239 nan 8.270 nan 0.000 0.474 12 A N -0.830 121.984 122.820 -0.009 0.000 1.944 12 A HA 0.068 4.388 4.320 -0.000 0.000 0.209 12 A C 1.677 179.251 177.584 -0.017 0.000 1.328 12 A CA 0.374 52.401 52.037 -0.016 0.000 0.693 12 A CB -0.249 18.730 19.000 -0.034 0.000 0.994 12 A HN 0.282 nan 8.150 nan 0.000 0.485 13 M N 0.159 119.736 119.600 -0.038 0.000 2.435 13 M HA -0.047 4.433 4.480 -0.000 0.000 0.262 13 M C 1.966 178.309 176.300 0.071 0.000 1.065 13 M CA 1.152 56.429 55.300 -0.038 0.000 1.076 13 M CB -0.488 32.072 32.600 -0.067 0.000 1.403 13 M HN 0.494 nan 8.290 nan 0.000 0.454 14 R N -0.521 120.016 120.500 0.062 0.000 2.080 14 R HA -0.066 4.273 4.340 -0.000 0.000 0.222 14 R C 2.043 178.393 176.300 0.083 0.000 1.107 14 R CA 1.078 57.228 56.100 0.083 0.000 0.980 14 R CB -0.088 30.244 30.300 0.054 0.000 0.879 14 R HN 0.425 nan 8.270 nan 0.000 0.439 15 E N 0.295 120.531 120.200 0.059 0.000 2.150 15 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 15 E C 1.928 178.564 176.600 0.059 0.000 0.985 15 E CA 0.885 57.312 56.400 0.046 0.000 0.814 15 E CB 0.203 29.922 29.700 0.031 0.000 0.752 15 E HN 0.283 nan 8.360 nan 0.000 0.466 16 R N -0.282 120.278 120.500 0.101 0.000 2.115 16 R HA -0.030 4.310 4.340 -0.000 0.000 0.226 16 R C 2.532 178.936 176.300 0.173 0.000 1.100 16 R CA 1.074 57.274 56.100 0.167 0.000 0.980 16 R CB -0.218 30.223 30.300 0.234 0.000 0.875 16 R HN -0.015 nan 8.270 nan 0.000 0.445 17 S N 0.508 116.328 115.700 0.200 0.000 2.423 17 S HA -0.133 4.337 4.470 -0.000 0.000 0.231 17 S C 1.771 176.310 174.600 -0.102 0.000 1.014 17 S CA 1.173 59.444 58.200 0.117 0.000 0.965 17 S CB 0.060 63.425 63.200 0.275 0.000 0.785 17 S HN 0.184 nan 8.310 nan 0.000 0.495 18 E N 0.931 121.112 120.200 -0.032 0.000 2.076 18 E HA 0.044 4.394 4.350 -0.000 0.000 0.190 18 E C 1.854 178.400 176.600 -0.089 0.000 0.979 18 E CA 0.656 57.026 56.400 -0.050 0.000 0.807 18 E CB -0.549 29.148 29.700 -0.006 0.000 0.761 18 E HN 0.436 nan 8.360 nan 0.000 0.454 19 L N 0.251 121.431 121.223 -0.071 0.000 2.079 19 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 19 L C 2.039 178.833 176.870 -0.126 0.000 1.081 19 L CA 2.214 57.016 54.840 -0.065 0.000 0.752 19 L CB -0.829 41.218 42.059 -0.019 0.000 0.896 19 L HN 0.158 nan 8.230 nan 0.000 0.433 20 A N -0.781 121.884 122.820 -0.258 0.000 1.872 20 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 20 A C 2.522 179.856 177.584 -0.417 0.000 1.187 20 A CA 1.393 53.168 52.037 -0.437 0.000 0.614 20 A CB -0.601 17.820 19.000 -0.965 0.000 0.826 20 A HN 0.411 nan 8.150 nan 0.000 0.442 21 R N -0.109 120.124 120.500 -0.446 0.000 2.081 21 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 21 R C 2.092 178.336 176.300 -0.094 0.000 1.131 21 R CA 1.793 57.767 56.100 -0.209 0.000 0.960 21 R CB -0.239 29.990 30.300 -0.119 0.000 0.856 21 R HN 0.523 nan 8.270 nan 0.000 0.436 22 K N -1.178 119.170 120.400 -0.087 0.000 2.097 22 K HA -0.065 4.255 4.320 -0.000 0.000 0.205 22 K C 2.008 178.589 176.600 -0.031 0.000 1.050 22 K CA 1.239 57.500 56.287 -0.043 0.000 0.938 22 K CB -0.199 32.280 32.500 -0.035 0.000 0.718 22 K HN 0.273 nan 8.250 nan 0.000 0.442 23 G N 1.242 110.016 108.800 -0.044 0.000 2.402 23 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 23 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 23 G C 1.450 176.353 174.900 0.004 0.000 1.162 23 G CA 0.511 45.600 45.100 -0.018 0.000 0.777 23 G HN 0.142 nan 8.290 nan 0.000 0.539 24 I N 1.251 121.818 120.570 -0.004 0.000 2.546 24 I HA -0.057 4.113 4.170 -0.000 0.000 0.255 24 I C 3.167 179.298 176.117 0.023 0.000 1.163 24 I CA 0.683 61.997 61.300 0.024 0.000 1.457 24 I CB -0.121 37.898 38.000 0.032 0.000 1.092 24 I HN 0.226 nan 8.210 nan 0.000 0.434 25 A N 0.861 123.688 122.820 0.010 0.000 1.930 25 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 25 A C 2.436 180.030 177.584 0.016 0.000 1.175 25 A CA 1.286 53.331 52.037 0.013 0.000 0.627 25 A CB -0.515 18.488 19.000 0.005 0.000 0.815 25 A HN 0.292 nan 8.150 nan 0.000 0.443 26 R N -0.576 119.934 120.500 0.016 0.000 2.235 26 R HA 0.144 4.484 4.340 -0.000 0.000 0.213 26 R C 0.926 177.245 176.300 0.032 0.000 1.059 26 R CA 0.538 56.650 56.100 0.019 0.000 0.997 26 R CB -0.240 30.069 30.300 0.015 0.000 0.884 26 R HN 0.523 nan 8.270 nan 0.000 0.462 27 A N 1.123 123.969 122.820 0.043 0.000 2.287 27 A HA 0.269 4.589 4.320 -0.000 0.000 0.273 27 A C -0.378 177.238 177.584 0.054 0.000 1.091 27 A CA -0.498 51.578 52.037 0.065 0.000 0.817 27 A CB 0.484 19.539 19.000 0.092 0.000 1.069 27 A HN 0.020 nan 8.150 nan 0.000 0.492 28 K N 0.806 121.245 120.400 0.065 0.000 2.219 28 K HA 0.294 4.614 4.320 -0.000 0.000 0.258 28 K C 0.130 176.753 176.600 0.039 0.000 1.008 28 K CA 0.096 56.413 56.287 0.050 0.000 0.928 28 K CB 0.664 33.199 32.500 0.059 0.000 0.983 28 K HN 0.621 nan 8.250 nan 0.000 0.484 29 S N 0.410 116.127 115.700 0.028 0.000 2.610 29 S HA 0.430 4.900 4.470 -0.000 0.000 0.273 29 S C -0.175 174.436 174.600 0.019 0.000 1.274 29 S CA -0.864 57.347 58.200 0.020 0.000 1.023 29 S CB 1.115 64.325 63.200 0.018 0.000 0.962 29 S HN 0.282 nan 8.310 nan 0.000 0.523 30 V N 2.230 122.151 119.914 0.012 0.000 2.789 30 V HA 0.611 4.731 4.120 -0.000 0.000 0.311 30 V C -0.691 175.427 176.094 0.039 0.000 1.073 30 V CA -0.712 61.602 62.300 0.023 0.000 0.921 30 V CB 1.949 33.765 31.823 -0.011 0.000 1.009 30 V HN 0.635 nan 8.190 nan 0.000 0.426 31 V N 2.321 122.273 119.914 0.063 0.000 2.656 31 V HA 0.904 5.024 4.120 -0.000 0.000 0.307 31 V C -0.092 176.047 176.094 0.076 0.000 1.051 31 V CA -0.428 61.910 62.300 0.062 0.000 0.893 31 V CB 2.002 33.843 31.823 0.030 0.000 0.999 31 V HN 1.110 nan 8.190 nan 0.000 0.426 32 A N 6.092 128.939 122.820 0.046 0.000 2.353 32 A HA 0.947 5.267 4.320 -0.000 0.000 0.299 32 A C -1.000 176.562 177.584 -0.036 0.000 1.089 32 A CA -0.472 51.516 52.037 -0.083 0.000 0.736 32 A CB 1.172 20.119 19.000 -0.089 0.000 1.195 32 A HN 1.162 nan 8.150 nan 0.000 0.447 33 L N 0.280 121.478 121.223 -0.043 0.000 2.409 33 L HA 1.001 5.341 4.340 -0.000 0.000 0.262 33 L C -0.109 176.860 176.870 0.165 0.000 0.992 33 L CA -1.040 53.862 54.840 0.103 0.000 0.817 33 L CB 2.066 44.240 42.059 0.193 0.000 1.350 33 L HN 0.714 nan 8.230 nan 0.000 0.411 34 A N 2.125 125.098 122.820 0.256 0.000 2.363 34 A HA 0.646 4.965 4.320 -0.000 0.000 0.270 34 A C -0.748 177.069 177.584 0.387 0.000 1.121 34 A CA -0.099 52.100 52.037 0.270 0.000 0.800 34 A CB 0.041 19.179 19.000 0.230 0.000 1.052 34 A HN 0.930 nan 8.150 nan 0.000 0.493 35 Y N -0.987 119.366 120.300 0.088 0.000 2.965 35 Y HA 0.693 5.243 4.550 -0.000 0.000 0.310 35 Y C 1.182 177.094 175.900 0.019 0.000 1.480 35 Y CA -0.326 57.796 58.100 0.036 0.000 1.094 35 Y CB 0.663 39.129 38.460 0.010 0.000 1.377 35 Y HN 0.595 nan 8.280 nan 0.000 0.514 36 A N 0.622 123.385 122.820 -0.095 0.000 1.873 36 A HA 0.062 4.382 4.320 -0.000 0.000 0.215 36 A C 1.896 179.235 177.584 -0.408 0.000 1.186 36 A CA 1.763 53.695 52.037 -0.176 0.000 0.616 36 A CB -1.696 17.303 19.000 -0.001 0.000 0.823 36 A HN 1.134 nan 8.150 nan 0.000 0.442 37 G N -2.227 106.078 108.800 -0.825 0.000 3.088 37 G HA2 0.444 4.404 3.960 -0.000 0.000 0.212 37 G HA3 0.444 4.404 3.960 -0.000 0.000 0.212 37 G C 0.753 175.236 174.900 -0.695 0.000 1.173 37 G CA 0.786 45.517 45.100 -0.615 0.000 0.779 37 G HN 1.461 nan 8.290 nan 0.000 0.540 38 G N -1.331 106.917 108.800 -0.920 0.000 2.113 38 G HA2 0.114 4.074 3.960 -0.000 0.000 0.082 38 G HA3 0.114 4.074 3.960 -0.000 0.000 0.082 38 G C -1.266 173.488 174.900 -0.243 0.000 1.155 38 G CA -0.000 44.851 45.100 -0.415 0.000 1.241 38 G HN 0.642 nan 8.290 nan 0.000 0.453 39 V N 0.949 120.883 119.914 0.034 0.000 2.656 39 V HA 0.757 4.877 4.120 -0.000 0.000 0.307 39 V C -0.759 175.422 176.094 0.146 0.000 1.051 39 V CA -0.543 61.810 62.300 0.088 0.000 0.893 39 V CB 1.621 33.384 31.823 -0.100 0.000 0.999 39 V HN 1.024 nan 8.190 nan 0.000 0.426 40 L N 4.531 125.776 121.223 0.036 0.000 2.341 40 L HA 0.738 5.078 4.340 -0.000 0.000 0.278 40 L C -1.443 175.296 176.870 -0.219 0.000 1.005 40 L CA 0.140 54.944 54.840 -0.060 0.000 0.818 40 L CB 1.397 43.368 42.059 -0.147 0.000 1.259 40 L HN 0.463 nan 8.230 nan 0.000 0.418 41 F N 4.789 124.767 119.950 0.046 0.000 2.449 41 F HA 0.677 5.204 4.527 -0.000 0.000 0.342 41 F C -0.390 175.423 175.800 0.022 0.000 1.127 41 F CA -0.630 57.400 58.000 0.049 0.000 0.975 41 F CB 2.026 41.074 39.000 0.081 0.000 1.146 41 F HN 0.150 nan 8.300 nan 0.000 0.444 42 V N 2.829 122.852 119.914 0.182 0.000 2.638 42 V HA 0.916 5.036 4.120 -0.000 0.000 0.306 42 V C -0.505 175.647 176.094 0.097 0.000 1.052 42 V CA -0.835 61.529 62.300 0.106 0.000 0.885 42 V CB 1.446 33.296 31.823 0.044 0.000 0.999 42 V HN 0.894 nan 8.190 nan 0.000 0.424 43 A N 2.908 125.777 122.820 0.082 0.000 2.556 43 A HA 0.798 5.118 4.320 -0.000 0.000 0.294 43 A C -0.799 176.816 177.584 0.052 0.000 1.091 43 A CA -0.672 51.403 52.037 0.063 0.000 0.704 43 A CB 1.717 20.755 19.000 0.063 0.000 1.300 43 A HN 0.802 nan 8.150 nan 0.000 0.406 44 E N 1.059 121.286 120.200 0.045 0.000 2.105 44 E HA 0.321 4.671 4.350 -0.000 0.000 0.285 44 E C -1.154 175.477 176.600 0.052 0.000 1.055 44 E CA -0.235 56.189 56.400 0.040 0.000 0.843 44 E CB 0.358 30.078 29.700 0.033 0.000 1.067 44 E HN 0.466 nan 8.360 nan 0.000 0.398 45 N N 5.762 124.493 118.700 0.051 0.000 2.594 45 N HA 0.193 4.933 4.740 -0.000 0.000 0.280 45 N C -2.293 173.239 175.510 0.038 0.000 1.156 45 N CA -1.751 51.333 53.050 0.057 0.000 0.831 45 N CB 1.641 40.175 38.487 0.079 0.000 1.379 45 N HN 0.255 nan 8.380 nan 0.000 0.536 46 P HA -0.026 nan 4.420 nan 0.000 0.222 46 P C 0.574 177.876 177.300 0.004 0.000 1.153 46 P CA 0.478 63.585 63.100 0.013 0.000 0.798 46 P CB 0.427 32.131 31.700 0.007 0.000 0.796 47 S N 0.226 115.924 115.700 -0.003 0.000 2.614 47 S HA 0.154 4.624 4.470 -0.000 0.000 0.265 47 S C 1.405 176.003 174.600 -0.004 0.000 1.303 47 S CA -0.501 57.686 58.200 -0.022 0.000 1.000 47 S CB 0.691 63.853 63.200 -0.063 0.000 0.935 47 S HN 0.088 nan 8.310 nan 0.000 0.551 48 R N 0.823 121.316 120.500 -0.012 0.000 2.250 48 R HA 0.180 4.520 4.340 -0.000 0.000 0.194 48 R C 1.828 178.133 176.300 0.008 0.000 0.927 48 R CA 0.727 56.831 56.100 0.006 0.000 1.052 48 R CB -0.404 29.899 30.300 0.005 0.000 1.055 48 R HN 0.619 nan 8.270 nan 0.000 0.537 49 S N 1.414 117.101 115.700 -0.021 0.000 2.468 49 S HA 0.216 4.686 4.470 -0.000 0.000 0.226 49 S C 0.971 175.550 174.600 -0.035 0.000 1.051 49 S CA -0.315 57.873 58.200 -0.020 0.000 0.943 49 S CB -0.091 63.086 63.200 -0.040 0.000 0.810 49 S HN 0.062 nan 8.310 nan 0.000 0.509 50 L N 2.735 123.875 121.223 -0.137 0.000 2.325 50 L HA 0.356 4.696 4.340 -0.000 0.000 0.284 50 L C -0.190 176.726 176.870 0.076 0.000 1.089 50 L CA -0.025 54.644 54.840 -0.286 0.000 0.836 50 L CB 0.287 41.937 42.059 -0.681 0.000 1.184 50 L HN 0.293 nan 8.230 nan 0.000 0.444 51 Q N 2.850 122.865 119.800 0.358 0.000 2.312 51 Q HA 0.288 4.628 4.340 -0.000 0.000 0.263 51 Q C 0.016 176.333 176.000 0.528 0.000 0.995 51 Q CA -0.633 55.387 55.803 0.361 0.000 0.853 51 Q CB 2.511 31.398 28.738 0.248 0.000 1.300 51 Q HN 0.449 nan 8.270 nan 0.000 0.448 52 K N 1.244 121.858 120.400 0.357 0.000 2.367 52 K HA 0.262 4.582 4.320 -0.000 0.000 0.194 52 K C 0.030 176.681 176.600 0.086 0.000 1.027 52 K CA 0.445 56.854 56.287 0.202 0.000 1.075 52 K CB 0.597 33.132 32.500 0.058 0.000 0.845 52 K HN 0.462 nan 8.250 nan 0.000 0.529 53 I N 0.094 120.751 120.570 0.145 0.000 2.509 53 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 53 I C -0.484 175.714 176.117 0.135 0.000 1.020 53 I CA -0.729 60.618 61.300 0.078 0.000 1.088 53 I CB 2.148 40.175 38.000 0.045 0.000 1.267 53 I HN -0.161 nan 8.210 nan 0.000 0.430 54 S N 3.737 119.460 115.700 0.037 0.000 2.588 54 S HA 0.316 4.786 4.470 -0.000 0.000 0.269 54 S C -1.370 172.838 174.600 -0.653 0.000 1.157 54 S CA -0.715 57.318 58.200 -0.279 0.000 0.824 54 S CB 1.815 64.905 63.200 -0.184 0.000 1.126 54 S HN 0.684 nan 8.310 nan 0.000 0.464 55 E N 1.488 121.032 120.200 -1.094 0.000 2.331 55 E HA 0.398 4.748 4.350 -0.000 0.000 0.272 55 E C 0.075 176.517 176.600 -0.264 0.000 1.036 55 E CA -0.283 55.646 56.400 -0.785 0.000 0.864 55 E CB 0.667 29.931 29.700 -0.726 0.000 1.035 55 E HN 0.642 nan 8.360 nan 0.000 0.408 56 L N 3.391 124.590 121.223 -0.041 0.000 2.526 56 L HA 0.288 4.628 4.340 -0.000 0.000 0.210 56 L C -0.059 176.946 176.870 0.225 0.000 1.048 56 L CA -0.036 54.853 54.840 0.083 0.000 0.852 56 L CB 0.471 42.635 42.059 0.175 0.000 1.128 56 L HN 0.591 nan 8.230 nan 0.000 0.482 57 Y N -1.018 119.304 120.300 0.037 0.000 2.905 57 Y HA 0.117 4.667 4.550 -0.000 0.000 0.322 57 Y C 0.109 176.052 175.900 0.072 0.000 1.455 57 Y CA -1.016 57.116 58.100 0.053 0.000 1.083 57 Y CB 0.725 39.226 38.460 0.069 0.000 1.473 57 Y HN -0.140 nan 8.280 nan 0.000 0.449 58 D N -0.150 120.208 120.400 -0.071 0.000 2.123 58 D HA -0.096 4.544 4.640 -0.000 0.000 0.196 58 D C 1.275 177.618 176.300 0.072 0.000 0.992 58 D CA 1.649 55.627 54.000 -0.038 0.000 0.833 58 D CB 0.218 41.015 40.800 -0.005 0.000 0.954 58 D HN 0.275 nan 8.370 nan 0.000 0.455 59 R N -0.291 120.276 120.500 0.112 0.000 2.476 59 R HA 0.240 4.580 4.340 -0.000 0.000 0.276 59 R C -0.402 175.986 176.300 0.146 0.000 0.941 59 R CA -0.011 56.122 56.100 0.056 0.000 1.088 59 R CB 1.321 31.529 30.300 -0.153 0.000 1.216 59 R HN 0.050 nan 8.270 nan 0.000 0.533 60 V N 0.408 120.450 119.914 0.214 0.000 2.483 60 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 60 V C 0.586 176.854 176.094 0.291 0.000 1.035 60 V CA -0.810 61.637 62.300 0.246 0.000 0.896 60 V CB 1.766 33.725 31.823 0.227 0.000 0.986 60 V HN 0.233 nan 8.190 nan 0.000 0.447 61 G N 2.149 111.169 108.800 0.367 0.000 2.600 61 G HA2 0.771 4.731 3.960 -0.000 0.000 0.303 61 G HA3 0.771 4.731 3.960 -0.000 0.000 0.303 61 G C -1.808 173.282 174.900 0.316 0.000 1.253 61 G CA -0.551 44.774 45.100 0.374 0.000 0.974 61 G HN 0.556 nan 8.290 nan 0.000 0.483 62 F N 0.051 119.920 119.950 -0.135 0.000 2.588 62 F HA 0.762 5.289 4.527 -0.000 0.000 0.310 62 F C -0.448 175.127 175.800 -0.374 0.000 1.082 62 F CA -0.656 57.260 58.000 -0.140 0.000 0.929 62 F CB 2.285 41.236 39.000 -0.082 0.000 1.254 62 F HN 0.826 nan 8.300 nan 0.000 0.455 63 A N 3.350 125.717 122.820 -0.755 0.000 2.547 63 A HA 0.949 5.269 4.320 -0.000 0.000 0.297 63 A C -1.877 175.165 177.584 -0.903 0.000 1.056 63 A CA -0.088 51.608 52.037 -0.568 0.000 0.688 63 A CB 1.274 20.190 19.000 -0.140 0.000 1.282 63 A HN 1.698 nan 8.150 nan 0.000 0.400 64 A N 0.250 122.608 122.820 -0.769 0.000 2.594 64 A HA 1.037 5.357 4.320 -0.000 0.000 0.291 64 A C -0.498 176.599 177.584 -0.812 0.000 1.105 64 A CA -0.069 51.426 52.037 -0.904 0.000 0.694 64 A CB 1.440 19.743 19.000 -1.161 0.000 1.291 64 A HN 2.628 nan 8.150 nan 0.000 0.410 65 A N -0.325 122.164 122.820 -0.552 0.000 2.449 65 A HA 1.004 5.323 4.320 -0.000 0.000 0.302 65 A C 0.264 177.857 177.584 0.015 0.000 1.048 65 A CA 0.319 52.219 52.037 -0.228 0.000 0.708 65 A CB 1.172 20.111 19.000 -0.102 0.000 1.274 65 A HN 2.873 nan 8.150 nan 0.000 0.410 66 G N 0.652 109.594 108.800 0.236 0.000 2.236 66 G HA2 0.139 4.099 3.960 -0.000 0.000 0.231 66 G HA3 0.139 4.099 3.960 -0.000 0.000 0.231 66 G C -0.549 174.564 174.900 0.355 0.000 1.334 66 G CA -0.269 44.995 45.100 0.274 0.000 1.137 66 G HN 0.890 nan 8.290 nan 0.000 0.482 67 K N 0.620 121.133 120.400 0.188 0.000 2.316 67 K HA 0.475 4.795 4.320 -0.000 0.000 0.289 67 K C 1.226 177.652 176.600 -0.290 0.000 1.070 67 K CA -0.310 55.979 56.287 0.003 0.000 0.928 67 K CB 0.211 32.675 32.500 -0.061 0.000 1.039 67 K HN 0.419 nan 8.250 nan 0.000 0.480 68 F N 5.028 124.628 119.950 -0.583 0.000 2.043 68 F HA -0.379 4.148 4.527 -0.000 0.000 0.297 68 F C 1.590 176.881 175.800 -0.848 0.000 1.118 68 F CA 2.730 60.053 58.000 -1.129 0.000 1.202 68 F CB -0.373 38.295 39.000 -0.553 0.000 0.965 68 F HN 0.838 nan 8.300 nan 0.000 0.482 69 N N -0.585 117.879 118.700 -0.393 0.000 2.258 69 N HA -0.229 4.511 4.740 -0.000 0.000 0.187 69 N C 1.455 176.706 175.510 -0.432 0.000 1.012 69 N CA 1.847 54.686 53.050 -0.352 0.000 0.870 69 N CB -0.636 37.765 38.487 -0.142 0.000 0.977 69 N HN 0.545 nan 8.380 nan 0.000 0.434 70 E N -0.280 119.627 120.200 -0.489 0.000 2.086 70 E HA -0.070 4.279 4.350 -0.000 0.000 0.190 70 E C 1.467 177.919 176.600 -0.246 0.000 0.975 70 E CA 1.026 57.100 56.400 -0.543 0.000 0.813 70 E CB -0.163 29.073 29.700 -0.773 0.000 0.768 70 E HN 0.674 nan 8.360 nan 0.000 0.457 71 F N 0.611 120.441 119.950 -0.200 0.000 2.456 71 F HA 0.136 4.663 4.527 -0.000 0.000 0.298 71 F C 1.550 177.263 175.800 -0.145 0.000 1.104 71 F CA 0.664 58.624 58.000 -0.066 0.000 1.435 71 F CB -0.443 38.569 39.000 0.020 0.000 1.078 71 F HN -0.146 nan 8.300 nan 0.000 0.546 72 D N 0.446 120.586 120.400 -0.434 0.000 2.183 72 D HA -0.173 4.467 4.640 -0.000 0.000 0.203 72 D C 2.056 178.222 176.300 -0.223 0.000 0.969 72 D CA 1.039 54.770 54.000 -0.449 0.000 0.842 72 D CB -0.311 39.916 40.800 -0.956 0.000 0.957 72 D HN 0.191 nan 8.370 nan 0.000 0.484 73 N N -0.196 118.404 118.700 -0.166 0.000 2.104 73 N HA -0.134 4.606 4.740 -0.000 0.000 0.190 73 N C 1.553 177.100 175.510 0.062 0.000 1.024 73 N CA 0.683 53.715 53.050 -0.030 0.000 0.853 73 N CB -0.060 38.443 38.487 0.027 0.000 1.008 73 N HN 0.191 nan 8.380 nan 0.000 0.424 74 L N 1.617 122.922 121.223 0.136 0.000 2.093 74 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 74 L C 2.493 179.460 176.870 0.162 0.000 1.085 74 L CA 1.122 56.112 54.840 0.251 0.000 0.755 74 L CB -1.011 41.220 42.059 0.287 0.000 0.904 74 L HN 0.152 nan 8.230 nan 0.000 0.435 75 R N -0.426 119.976 120.500 -0.164 0.000 2.081 75 R HA -0.146 4.194 4.340 -0.000 0.000 0.235 75 R C 2.391 178.537 176.300 -0.256 0.000 1.131 75 R CA 1.331 57.062 56.100 -0.615 0.000 0.960 75 R CB -0.018 29.824 30.300 -0.763 0.000 0.856 75 R HN 0.268 nan 8.270 nan 0.000 0.436 76 R N -0.796 119.624 120.500 -0.134 0.000 2.075 76 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 76 R C 2.371 178.666 176.300 -0.009 0.000 1.126 76 R CA 1.303 57.363 56.100 -0.067 0.000 0.963 76 R CB -0.469 29.801 30.300 -0.049 0.000 0.858 76 R HN 0.372 nan 8.270 nan 0.000 0.435 77 G N 0.008 108.828 108.800 0.035 0.000 2.432 77 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 77 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 77 G C 1.424 176.353 174.900 0.047 0.000 1.135 77 G CA 0.809 45.944 45.100 0.058 0.000 0.767 77 G HN 0.455 nan 8.290 nan 0.000 0.550 78 G N 0.910 109.736 108.800 0.044 0.000 2.394 78 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.215 78 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.215 78 G C 1.739 176.676 174.900 0.063 0.000 1.165 78 G CA 0.589 45.677 45.100 -0.019 0.000 0.784 78 G HN 0.426 nan 8.290 nan 0.000 0.535 79 I N 0.228 120.817 120.570 0.032 0.000 2.315 79 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 79 I C 2.814 178.970 176.117 0.064 0.000 1.117 79 I CA 1.282 62.610 61.300 0.046 0.000 1.404 79 I CB -0.085 37.908 38.000 -0.012 0.000 1.071 79 I HN 0.184 nan 8.210 nan 0.000 0.419 80 Q N 0.862 120.694 119.800 0.054 0.000 2.084 80 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 80 Q C 2.051 178.094 176.000 0.071 0.000 0.978 80 Q CA 1.999 57.833 55.803 0.051 0.000 0.844 80 Q CB -0.458 28.310 28.738 0.049 0.000 0.898 80 Q HN 0.482 nan 8.270 nan 0.000 0.426 81 F N 0.094 120.009 119.950 -0.058 0.000 2.084 81 F HA -0.042 4.485 4.527 -0.000 0.000 0.296 81 F C 1.958 177.709 175.800 -0.082 0.000 1.111 81 F CA 1.565 59.518 58.000 -0.078 0.000 1.224 81 F CB -0.747 38.169 39.000 -0.139 0.000 0.991 81 F HN 0.142 nan 8.300 nan 0.000 0.471 82 A N 0.111 122.936 122.820 0.007 0.000 1.883 82 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 82 A C 1.974 179.439 177.584 -0.198 0.000 1.186 82 A CA 2.160 54.078 52.037 -0.200 0.000 0.624 82 A CB -1.122 17.844 19.000 -0.056 0.000 0.822 82 A HN 0.466 nan 8.150 nan 0.000 0.444 83 D N -0.888 119.543 120.400 0.052 0.000 2.178 83 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 83 D C 1.998 178.326 176.300 0.047 0.000 0.974 83 D CA 1.687 55.773 54.000 0.144 0.000 0.841 83 D CB -0.500 40.364 40.800 0.107 0.000 0.953 83 D HN 0.417 nan 8.370 nan 0.000 0.478 84 T N 0.878 115.397 114.554 -0.059 0.000 2.770 84 T HA -0.069 4.281 4.350 -0.000 0.000 0.263 84 T C 1.934 176.574 174.700 -0.100 0.000 1.039 84 T CA 0.652 62.713 62.100 -0.066 0.000 1.142 84 T CB 0.189 68.992 68.868 -0.109 0.000 0.868 84 T HN 0.020 nan 8.240 nan 0.000 0.435 85 R N 0.893 121.228 120.500 -0.274 0.000 2.081 85 R HA 0.036 4.376 4.340 -0.000 0.000 0.235 85 R C 2.785 179.075 176.300 -0.017 0.000 1.131 85 R CA 1.375 57.359 56.100 -0.192 0.000 0.960 85 R CB -1.294 28.729 30.300 -0.463 0.000 0.856 85 R HN 0.487 nan 8.270 nan 0.000 0.436 86 G N -0.657 108.110 108.800 -0.055 0.000 2.443 86 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 86 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 86 G C 1.321 176.306 174.900 0.141 0.000 1.131 86 G CA 0.341 45.497 45.100 0.095 0.000 0.775 86 G HN 0.344 nan 8.290 nan 0.000 0.547 87 Y N 1.371 121.661 120.300 -0.017 0.000 2.347 87 Y HA 0.371 4.921 4.550 -0.000 0.000 0.294 87 Y C 2.723 178.544 175.900 -0.131 0.000 1.117 87 Y CA 0.668 58.739 58.100 -0.048 0.000 1.184 87 Y CB -0.045 38.387 38.460 -0.047 0.000 1.047 87 Y HN 0.193 nan 8.280 nan 0.000 0.546 88 A N -1.248 121.415 122.820 -0.261 0.000 2.016 88 A HA 0.028 4.348 4.320 -0.000 0.000 0.217 88 A C 0.723 177.801 177.584 -0.843 0.000 1.162 88 A CA 1.212 52.900 52.037 -0.581 0.000 0.662 88 A CB -0.505 18.112 19.000 -0.638 0.000 0.812 88 A HN 0.524 nan 8.150 nan 0.000 0.450 89 Y N -0.292 119.931 120.300 -0.128 0.000 2.502 89 Y HA 0.404 4.954 4.550 0.000 0.000 0.106 89 Y C -0.106 175.743 175.900 -0.084 0.000 0.968 89 Y CA -0.423 57.617 58.100 -0.100 0.000 1.766 89 Y CB -0.158 38.251 38.460 -0.085 0.000 1.112 89 Y HN 0.326 nan 8.280 nan 0.000 0.272 90 D N -1.569 118.930 120.400 0.165 0.000 2.531 90 D HA 0.427 5.066 4.640 -0.000 0.000 0.244 90 D C 0.076 176.449 176.300 0.123 0.000 1.090 90 D CA -0.826 53.230 54.000 0.094 0.000 0.989 90 D CB 1.622 42.462 40.800 0.068 0.000 1.433 90 D HN 0.073 nan 8.370 nan 0.000 0.492 91 R N -0.413 120.180 120.500 0.154 0.000 2.115 91 R HA 0.067 4.407 4.340 -0.000 0.000 0.226 91 R C 1.609 178.067 176.300 0.264 0.000 1.100 91 R CA 0.622 56.892 56.100 0.282 0.000 0.980 91 R CB -0.086 30.386 30.300 0.288 0.000 0.875 91 R HN 0.346 nan 8.270 nan 0.000 0.445 92 R N 0.714 121.306 120.500 0.154 0.000 2.357 92 R HA -0.106 4.234 4.340 -0.000 0.000 0.202 92 R C 1.272 177.619 176.300 0.079 0.000 1.047 92 R CA 1.202 57.369 56.100 0.111 0.000 1.034 92 R CB -0.153 30.126 30.300 -0.036 0.000 0.875 92 R HN 0.347 nan 8.270 nan 0.000 0.473 93 D N 0.245 120.672 120.400 0.045 0.000 2.183 93 D HA -0.083 4.557 4.640 -0.000 0.000 0.203 93 D C 0.056 176.326 176.300 -0.050 0.000 0.969 93 D CA 0.397 54.382 54.000 -0.025 0.000 0.842 93 D CB 0.354 41.132 40.800 -0.037 0.000 0.957 93 D HN -0.132 nan 8.370 nan 0.000 0.484 94 V N 2.078 121.943 119.914 -0.083 0.000 2.381 94 V HA 0.239 4.359 4.120 -0.000 0.000 0.257 94 V C 0.707 176.796 176.094 -0.010 0.000 1.057 94 V CA 0.184 62.379 62.300 -0.174 0.000 1.013 94 V CB -0.086 31.339 31.823 -0.662 0.000 1.069 94 V HN 0.329 nan 8.190 nan 0.000 0.484 95 T N 1.575 116.130 114.554 0.002 0.000 2.949 95 T HA 0.580 4.930 4.350 -0.000 0.000 0.287 95 T C 1.327 176.022 174.700 -0.008 0.000 1.034 95 T CA 0.018 62.137 62.100 0.033 0.000 1.018 95 T CB 1.899 70.783 68.868 0.028 0.000 1.135 95 T HN 0.522 nan 8.240 nan 0.000 0.532 96 G N -0.245 108.541 108.800 -0.023 0.000 2.421 96 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.217 96 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.217 96 G C 1.497 176.160 174.900 -0.395 0.000 1.143 96 G CA 0.329 45.356 45.100 -0.122 0.000 0.784 96 G HN 0.796 nan 8.290 nan 0.000 0.541 97 R N 0.115 120.402 120.500 -0.355 0.000 2.081 97 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 97 R C 2.506 178.676 176.300 -0.218 0.000 1.131 97 R CA 1.763 57.641 56.100 -0.370 0.000 0.960 97 R CB -0.368 29.887 30.300 -0.075 0.000 0.856 97 R HN 0.458 nan 8.270 nan 0.000 0.436 98 Q N 0.223 119.952 119.800 -0.118 0.000 2.084 98 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 98 Q C 2.203 178.127 176.000 -0.127 0.000 0.978 98 Q CA 1.508 57.280 55.803 -0.053 0.000 0.844 98 Q CB 0.033 28.797 28.738 0.042 0.000 0.898 98 Q HN 0.367 nan 8.270 nan 0.000 0.426 99 L N -0.529 120.612 121.223 -0.138 0.000 2.131 99 L HA -0.065 4.275 4.340 -0.000 0.000 0.206 99 L C 2.365 179.100 176.870 -0.224 0.000 1.087 99 L CA 0.880 55.580 54.840 -0.234 0.000 0.767 99 L CB -0.342 41.672 42.059 -0.074 0.000 0.917 99 L HN 0.222 nan 8.230 nan 0.000 0.441 100 A N -0.231 122.499 122.820 -0.150 0.000 1.930 100 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 100 A C 2.148 179.711 177.584 -0.035 0.000 1.175 100 A CA 1.769 53.778 52.037 -0.047 0.000 0.627 100 A CB -0.595 18.242 19.000 -0.271 0.000 0.815 100 A HN 0.424 nan 8.150 nan 0.000 0.443 101 N N 0.117 118.746 118.700 -0.119 0.000 2.084 101 N HA -0.122 4.618 4.740 -0.000 0.000 0.190 101 N C 1.709 177.124 175.510 -0.159 0.000 1.030 101 N CA 1.650 54.638 53.050 -0.103 0.000 0.849 101 N CB -0.330 38.093 38.487 -0.105 0.000 1.012 101 N HN 0.201 nan 8.380 nan 0.000 0.423 102 V N 0.370 120.088 119.914 -0.327 0.000 2.667 102 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 102 V C 1.449 177.351 176.094 -0.320 0.000 1.065 102 V CA 1.193 63.205 62.300 -0.481 0.000 1.083 102 V CB -0.537 30.649 31.823 -1.062 0.000 0.692 102 V HN 0.262 nan 8.190 nan 0.000 0.468 103 Y N 0.215 120.417 120.300 -0.164 0.000 2.337 103 Y HA 0.085 4.635 4.550 -0.000 0.000 0.293 103 Y C 2.413 178.275 175.900 -0.062 0.000 1.123 103 Y CA 0.720 58.774 58.100 -0.078 0.000 1.201 103 Y CB -0.965 37.485 38.460 -0.017 0.000 1.011 103 Y HN 0.280 nan 8.280 nan 0.000 0.545 104 A N -0.108 122.765 122.820 0.090 0.000 1.858 104 A HA -0.262 4.058 4.320 -0.000 0.000 0.216 104 A C 2.241 179.831 177.584 0.010 0.000 1.190 104 A CA 1.878 53.935 52.037 0.034 0.000 0.617 104 A CB -0.878 18.130 19.000 0.014 0.000 0.827 104 A HN 0.490 nan 8.150 nan 0.000 0.443 105 Q N -0.828 118.960 119.800 -0.021 0.000 2.084 105 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 105 Q C 1.987 177.976 176.000 -0.019 0.000 0.978 105 Q CA 2.104 57.891 55.803 -0.027 0.000 0.844 105 Q CB -0.340 28.363 28.738 -0.059 0.000 0.898 105 Q HN 0.574 nan 8.270 nan 0.000 0.426 106 T N 1.692 116.233 114.554 -0.022 0.000 2.746 106 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 106 T C 1.753 176.443 174.700 -0.016 0.000 1.039 106 T CA 0.893 62.984 62.100 -0.015 0.000 1.142 106 T CB -0.069 68.811 68.868 0.020 0.000 0.866 106 T HN 0.184 nan 8.240 nan 0.000 0.444 107 L N 1.061 122.294 121.223 0.017 0.000 2.046 107 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 107 L C 2.902 179.802 176.870 0.051 0.000 1.077 107 L CA 1.903 56.743 54.840 0.000 0.000 0.747 107 L CB -1.849 40.216 42.059 0.009 0.000 0.896 107 L HN 0.369 nan 8.230 nan 0.000 0.432 108 G N -1.068 107.776 108.800 0.073 0.000 2.418 108 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 108 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 108 G C 1.569 176.542 174.900 0.122 0.000 1.158 108 G CA 1.246 46.438 45.100 0.155 0.000 0.771 108 G HN 0.367 nan 8.290 nan 0.000 0.545 109 T N 1.364 115.943 114.554 0.041 0.000 2.746 109 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 109 T C 2.370 177.072 174.700 0.004 0.000 1.039 109 T CA 0.940 63.046 62.100 0.010 0.000 1.142 109 T CB -0.134 68.727 68.868 -0.013 0.000 0.866 109 T HN 0.238 nan 8.240 nan 0.000 0.444 110 I N 0.286 120.840 120.570 -0.027 0.000 2.226 110 I HA -0.130 4.039 4.170 -0.000 0.000 0.245 110 I C 2.166 178.328 176.117 0.075 0.000 1.100 110 I CA 1.121 62.371 61.300 -0.083 0.000 1.374 110 I CB -0.330 37.462 38.000 -0.347 0.000 1.057 110 I HN 0.129 nan 8.210 nan 0.000 0.413 111 F N 1.505 121.428 119.950 -0.046 0.000 2.171 111 F HA -0.205 4.322 4.527 -0.000 0.000 0.300 111 F C 2.388 178.199 175.800 0.018 0.000 1.090 111 F CA 1.812 59.824 58.000 0.020 0.000 1.293 111 F CB -0.637 38.392 39.000 0.049 0.000 1.013 111 F HN -0.019 nan 8.300 nan 0.000 0.486 112 T N -1.103 113.424 114.554 -0.045 0.000 2.988 112 T HA -0.022 4.328 4.350 -0.000 0.000 0.240 112 T C 1.643 176.298 174.700 -0.074 0.000 1.014 112 T CA 0.892 62.905 62.100 -0.145 0.000 1.155 112 T CB -0.050 68.758 68.868 -0.099 0.000 0.872 112 T HN -0.030 nan 8.240 nan 0.000 0.440 113 E N 1.134 121.314 120.200 -0.033 0.000 2.072 113 E HA 0.015 4.365 4.350 -0.000 0.000 0.191 113 E C 0.898 177.493 176.600 -0.009 0.000 0.985 113 E CA 0.822 57.210 56.400 -0.022 0.000 0.801 113 E CB -0.030 29.660 29.700 -0.016 0.000 0.750 113 E HN 0.300 nan 8.360 nan 0.000 0.452 114 Q N -0.681 119.121 119.800 0.003 0.000 2.394 114 Q HA 0.234 4.574 4.340 -0.000 0.000 0.248 114 Q C 0.887 176.911 176.000 0.039 0.000 0.992 114 Q CA 0.456 56.276 55.803 0.028 0.000 0.888 114 Q CB 1.218 29.980 28.738 0.040 0.000 1.257 114 Q HN 0.199 nan 8.270 nan 0.000 0.462 115 A N 2.814 125.662 122.820 0.047 0.000 1.902 115 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 115 A C 0.827 178.451 177.584 0.066 0.000 1.181 115 A CA 1.377 53.441 52.037 0.044 0.000 0.623 115 A CB 0.144 19.168 19.000 0.040 0.000 0.818 115 A HN 0.511 nan 8.150 nan 0.000 0.443 116 K N 0.619 121.079 120.400 0.101 0.000 2.376 116 K HA 0.389 4.709 4.320 -0.000 0.000 0.257 116 K C -3.045 173.679 176.600 0.207 0.000 0.939 116 K CA -2.431 53.934 56.287 0.130 0.000 0.809 116 K CB 1.839 34.406 32.500 0.112 0.000 1.121 116 K HN 0.057 nan 8.250 nan 0.000 0.425 117 P HA 0.025 nan 4.420 nan 0.000 0.275 117 P C -0.985 176.523 177.300 0.347 0.000 1.228 117 P CA -0.233 63.053 63.100 0.311 0.000 0.786 117 P CB 0.405 32.303 31.700 0.330 0.000 0.927 118 Y N 0.901 121.264 120.300 0.104 0.000 2.402 118 Y HA 0.064 4.614 4.550 -0.000 0.000 0.333 118 Y C 1.367 177.298 175.900 0.050 0.000 1.076 118 Y CA -0.446 57.698 58.100 0.072 0.000 1.299 118 Y CB 0.162 38.672 38.460 0.084 0.000 1.197 118 Y HN 0.377 nan 8.280 nan 0.000 0.517 119 E N 3.807 124.071 120.200 0.108 0.000 2.110 119 E HA 0.333 4.683 4.350 -0.000 0.000 0.300 119 E C -0.625 176.034 176.600 0.098 0.000 1.278 119 E CA -0.292 56.137 56.400 0.049 0.000 1.365 119 E CB -0.130 29.573 29.700 0.004 0.000 1.283 119 E HN 0.347 nan 8.360 nan 0.000 0.490 120 V N -1.671 118.335 119.914 0.153 0.000 3.078 120 V HA 0.584 4.704 4.120 -0.000 0.000 0.311 120 V C -0.884 175.269 176.094 0.099 0.000 1.138 120 V CA -1.142 61.251 62.300 0.154 0.000 1.007 120 V CB 2.436 34.386 31.823 0.210 0.000 1.045 120 V HN 0.318 nan 8.190 nan 0.000 0.432 121 E N 1.774 121.977 120.200 0.004 0.000 2.260 121 E HA 0.650 5.000 4.350 -0.000 0.000 0.266 121 E C -2.057 174.425 176.600 -0.197 0.000 0.887 121 E CA -0.692 55.673 56.400 -0.058 0.000 0.777 121 E CB 1.912 31.595 29.700 -0.030 0.000 1.205 121 E HN 0.712 nan 8.360 nan 0.000 0.414 122 L N 3.153 124.236 121.223 -0.234 0.000 2.334 122 L HA 0.541 4.881 4.340 -0.000 0.000 0.273 122 L C -0.794 175.894 176.870 -0.303 0.000 1.013 122 L CA -0.833 53.759 54.840 -0.413 0.000 0.816 122 L CB 1.703 43.473 42.059 -0.481 0.000 1.278 122 L HN 0.688 nan 8.230 nan 0.000 0.431 123 C N 3.069 122.143 119.300 -0.377 0.000 2.397 123 C HA 0.823 5.283 4.460 -0.000 0.000 0.325 123 C C -0.754 174.208 174.990 -0.046 0.000 1.201 123 C CA -0.501 58.446 59.018 -0.118 0.000 1.377 123 C CB 0.729 28.470 27.740 0.001 0.000 2.038 123 C HN 0.518 nan 8.230 nan 0.000 0.457 124 V N 5.871 125.859 119.914 0.123 0.000 2.417 124 V HA 0.823 4.943 4.120 -0.000 0.000 0.291 124 V C 0.500 176.770 176.094 0.294 0.000 1.024 124 V CA -0.025 62.406 62.300 0.217 0.000 0.861 124 V CB 1.358 33.294 31.823 0.187 0.000 0.985 124 V HN 1.143 nan 8.190 nan 0.000 0.436 125 A N 4.219 127.254 122.820 0.357 0.000 2.380 125 A HA 0.924 5.244 4.320 -0.000 0.000 0.315 125 A C -0.664 177.085 177.584 0.276 0.000 1.101 125 A CA -0.603 51.631 52.037 0.329 0.000 0.771 125 A CB 1.808 21.003 19.000 0.324 0.000 1.287 125 A HN 0.819 nan 8.150 nan 0.000 0.436 126 E N 0.249 120.578 120.200 0.215 0.000 2.356 126 E HA 0.605 4.955 4.350 -0.000 0.000 0.275 126 E C -1.486 175.181 176.600 0.112 0.000 0.904 126 E CA -0.698 55.798 56.400 0.160 0.000 0.757 126 E CB 2.295 32.078 29.700 0.137 0.000 1.232 126 E HN 0.988 nan 8.360 nan 0.000 0.442 127 V N 0.033 119.988 119.914 0.068 0.000 3.001 127 V HA 0.928 5.048 4.120 -0.000 0.000 0.314 127 V C 0.023 176.109 176.094 -0.013 0.000 1.099 127 V CA -0.398 61.920 62.300 0.029 0.000 0.989 127 V CB 1.177 33.013 31.823 0.023 0.000 1.040 127 V HN 0.893 nan 8.190 nan 0.000 0.434 128 A N 1.910 124.732 122.820 0.004 0.000 2.475 128 A HA 0.345 4.665 4.320 -0.000 0.000 0.239 128 A C 0.377 177.956 177.584 -0.007 0.000 1.087 128 A CA -0.035 52.018 52.037 0.027 0.000 0.779 128 A CB -0.398 18.629 19.000 0.044 0.000 1.036 128 A HN 1.038 nan 8.150 nan 0.000 0.506 129 H N -0.935 118.181 119.070 0.076 0.000 2.551 129 H HA 0.134 4.690 4.556 -0.000 0.000 0.358 129 H C -0.462 174.936 175.328 0.116 0.000 1.151 129 H CA 0.207 56.319 56.048 0.107 0.000 1.374 129 H CB 0.525 30.346 29.762 0.099 0.000 1.473 129 H HN 0.663 nan 8.280 nan 0.000 0.574 130 Y N 0.638 121.029 120.300 0.151 0.000 2.904 130 Y HA -0.065 4.485 4.550 -0.000 0.000 0.336 130 Y C 1.396 177.344 175.900 0.080 0.000 1.263 130 Y CA 1.302 59.455 58.100 0.089 0.000 1.547 130 Y CB 0.038 38.544 38.460 0.077 0.000 1.272 130 Y HN 0.978 nan 8.280 nan 0.000 0.596 131 G N 4.046 112.487 108.800 -0.600 0.000 2.305 131 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.287 131 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.287 131 G C -0.099 174.717 174.900 -0.140 0.000 1.036 131 G CA 0.558 45.408 45.100 -0.415 0.000 0.887 131 G HN 0.732 nan 8.290 nan 0.000 0.505 132 E N -1.018 119.141 120.200 -0.069 0.000 2.343 132 E HA 0.613 4.963 4.350 -0.000 0.000 0.270 132 E C -0.523 176.073 176.600 -0.007 0.000 0.895 132 E CA -0.488 55.910 56.400 -0.003 0.000 0.767 132 E CB 1.777 31.521 29.700 0.073 0.000 1.248 132 E HN 0.157 nan 8.360 nan 0.000 0.440 133 T N 2.553 117.106 114.554 -0.000 0.000 2.772 133 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 133 T C -1.034 173.675 174.700 0.014 0.000 0.994 133 T CA -0.426 61.673 62.100 -0.003 0.000 0.951 133 T CB 0.394 69.255 68.868 -0.012 0.000 0.933 133 T HN 0.389 nan 8.240 nan 0.000 0.447 134 K N 3.892 124.301 120.400 0.016 0.000 2.562 134 K HA 0.394 4.713 4.320 -0.000 0.000 0.267 134 K C -0.596 176.014 176.600 0.018 0.000 0.938 134 K CA -0.912 55.391 56.287 0.025 0.000 0.840 134 K CB 1.814 34.343 32.500 0.048 0.000 1.390 134 K HN 0.569 nan 8.250 nan 0.000 0.428 135 R N 2.254 122.765 120.500 0.018 0.000 2.641 135 R HA 0.215 4.555 4.340 -0.000 0.000 0.269 135 R C -2.225 174.088 176.300 0.022 0.000 1.074 135 R CA -1.464 54.646 56.100 0.016 0.000 1.133 135 R CB 0.396 30.702 30.300 0.011 0.000 1.029 135 R HN 0.384 nan 8.270 nan 0.000 0.488 136 P HA 0.040 nan 4.420 nan 0.000 0.271 136 P C -1.045 176.275 177.300 0.033 0.000 1.218 136 P CA 0.211 63.331 63.100 0.034 0.000 0.780 136 P CB 0.639 32.356 31.700 0.028 0.000 0.901 137 E N 2.139 122.388 120.200 0.082 0.000 2.158 137 E HA 0.442 4.792 4.350 -0.000 0.000 0.271 137 E C -0.832 175.851 176.600 0.138 0.000 0.911 137 E CA -0.626 55.828 56.400 0.089 0.000 0.767 137 E CB 1.218 31.086 29.700 0.280 0.000 1.120 137 E HN 0.289 nan 8.360 nan 0.000 0.405 138 L N 3.296 124.499 121.223 -0.034 0.000 2.333 138 L HA 0.456 4.796 4.340 -0.000 0.000 0.280 138 L C -1.052 175.766 176.870 -0.088 0.000 1.004 138 L CA -0.714 54.143 54.840 0.029 0.000 0.820 138 L CB 0.761 42.787 42.059 -0.056 0.000 1.247 138 L HN 0.512 nan 8.230 nan 0.000 0.416 139 Y N 2.155 122.451 120.300 -0.006 0.000 2.364 139 Y HA 0.547 5.097 4.550 -0.000 0.000 0.340 139 Y C -0.030 175.848 175.900 -0.037 0.000 0.975 139 Y CA -0.737 57.351 58.100 -0.019 0.000 1.089 139 Y CB 2.027 40.496 38.460 0.015 0.000 1.192 139 Y HN 0.458 nan 8.280 nan 0.000 0.454 140 R N 5.043 125.571 120.500 0.048 0.000 2.338 140 R HA 0.590 4.930 4.340 -0.000 0.000 0.317 140 R C -1.536 174.757 176.300 -0.012 0.000 0.968 140 R CA -0.273 55.819 56.100 -0.013 0.000 0.849 140 R CB 0.624 30.886 30.300 -0.063 0.000 1.128 140 R HN 0.769 nan 8.270 nan 0.000 0.448 141 I N 3.462 124.008 120.570 -0.041 0.000 2.603 141 I HA 0.358 4.528 4.170 -0.000 0.000 0.300 141 I C 0.149 176.207 176.117 -0.098 0.000 1.017 141 I CA -0.892 60.377 61.300 -0.052 0.000 1.098 141 I CB 2.284 40.269 38.000 -0.026 0.000 1.279 141 I HN 0.681 nan 8.210 nan 0.000 0.437 142 T N -0.091 114.379 114.554 -0.139 0.000 2.916 142 T HA 0.317 4.666 4.350 -0.000 0.000 0.292 142 T C 0.888 175.421 174.700 -0.279 0.000 1.064 142 T CA -0.696 61.270 62.100 -0.223 0.000 1.011 142 T CB 1.287 69.930 68.868 -0.375 0.000 1.152 142 T HN 0.615 nan 8.240 nan 0.000 0.510 143 Y N 0.961 121.165 120.300 -0.161 0.000 2.219 143 Y HA -0.197 4.353 4.550 -0.000 0.000 0.283 143 Y C 1.675 177.291 175.900 -0.473 0.000 1.191 143 Y CA 1.780 59.737 58.100 -0.238 0.000 1.199 143 Y CB -1.039 37.278 38.460 -0.238 0.000 0.972 143 Y HN 0.698 nan 8.280 nan 0.000 0.527 144 D N -0.801 119.085 120.400 -0.857 0.000 2.339 144 D HA 0.151 4.791 4.640 -0.000 0.000 0.217 144 D C 1.736 177.923 176.300 -0.188 0.000 1.050 144 D CA 0.677 54.215 54.000 -0.771 0.000 0.856 144 D CB 0.085 40.456 40.800 -0.716 0.000 0.922 144 D HN 0.592 nan 8.370 nan 0.000 0.518 145 G N 0.039 108.725 108.800 -0.190 0.000 2.159 145 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.227 145 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.227 145 G C 0.104 174.960 174.900 -0.073 0.000 0.986 145 G CA 0.086 45.145 45.100 -0.068 0.000 0.651 145 G HN 0.357 nan 8.290 nan 0.000 0.523 146 S N 0.118 115.733 115.700 -0.141 0.000 2.531 146 S HA 0.574 5.044 4.470 -0.000 0.000 0.279 146 S C 0.220 174.772 174.600 -0.079 0.000 1.305 146 S CA 0.031 58.165 58.200 -0.110 0.000 1.058 146 S CB 1.546 64.652 63.200 -0.157 0.000 0.899 146 S HN 0.720 nan 8.310 nan 0.000 0.493 147 I N 2.663 123.211 120.570 -0.036 0.000 2.436 147 I HA 0.692 4.862 4.170 -0.000 0.000 0.289 147 I C -0.617 175.494 176.117 -0.011 0.000 1.010 147 I CA -0.691 60.612 61.300 0.005 0.000 1.098 147 I CB 1.047 39.080 38.000 0.056 0.000 1.266 147 I HN 0.665 nan 8.210 nan 0.000 0.434 148 A N 5.016 127.818 122.820 -0.029 0.000 2.355 148 A HA 0.490 4.810 4.320 -0.000 0.000 0.317 148 A C -1.313 176.173 177.584 -0.163 0.000 1.094 148 A CA -0.583 51.401 52.037 -0.088 0.000 0.764 148 A CB 1.355 20.292 19.000 -0.105 0.000 1.230 148 A HN 0.709 nan 8.150 nan 0.000 0.448 149 D N 1.916 122.171 120.400 -0.242 0.000 2.428 149 D HA 0.300 4.940 4.640 -0.000 0.000 0.221 149 D C -0.447 175.637 176.300 -0.361 0.000 1.123 149 D CA 0.069 53.805 54.000 -0.440 0.000 0.869 149 D CB 0.600 41.157 40.800 -0.405 0.000 1.032 149 D HN 0.369 nan 8.370 nan 0.000 0.506 150 E N 4.238 124.214 120.200 -0.373 0.000 2.249 150 E HA 0.203 4.553 4.350 -0.000 0.000 0.280 150 E C -1.637 174.744 176.600 -0.364 0.000 1.016 150 E CA -1.740 54.447 56.400 -0.354 0.000 0.830 150 E CB 1.754 31.248 29.700 -0.343 0.000 1.081 150 E HN 0.408 nan 8.360 nan 0.000 0.395 151 P HA 0.074 nan 4.420 nan 0.000 0.238 151 P C 0.458 177.479 177.300 -0.466 0.000 1.183 151 P CA 0.883 63.705 63.100 -0.464 0.000 0.813 151 P CB 0.650 31.999 31.700 -0.585 0.000 0.944 152 H N -1.106 117.805 119.070 -0.266 0.000 2.326 152 H HA 0.286 4.841 4.556 -0.000 0.000 0.272 152 H C 0.422 175.591 175.328 -0.265 0.000 0.949 152 H CA -0.029 55.859 56.048 -0.267 0.000 1.175 152 H CB 0.319 29.860 29.762 -0.368 0.000 1.462 152 H HN 0.072 nan 8.280 nan 0.000 0.514 153 F N -0.873 118.943 119.950 -0.223 0.000 2.662 153 F HA 0.695 5.222 4.527 -0.000 0.000 0.312 153 F C -1.732 173.986 175.800 -0.136 0.000 1.113 153 F CA -1.435 56.443 58.000 -0.203 0.000 0.951 153 F CB 1.328 40.163 39.000 -0.276 0.000 1.344 153 F HN -0.305 nan 8.300 nan 0.000 0.462 154 V N 2.054 122.012 119.914 0.074 0.000 2.686 154 V HA 0.705 4.825 4.120 -0.000 0.000 0.306 154 V C -1.090 175.071 176.094 0.111 0.000 1.065 154 V CA -0.796 61.515 62.300 0.018 0.000 0.894 154 V CB 1.879 33.691 31.823 -0.019 0.000 1.004 154 V HN 0.809 nan 8.190 nan 0.000 0.424 155 V N 5.583 125.556 119.914 0.098 0.000 2.588 155 V HA 0.641 4.761 4.120 -0.000 0.000 0.304 155 V C -0.307 175.807 176.094 0.032 0.000 1.042 155 V CA -0.370 61.980 62.300 0.083 0.000 0.877 155 V CB 1.801 33.691 31.823 0.112 0.000 0.996 155 V HN 0.872 nan 8.190 nan 0.000 0.425 156 M N 2.549 122.157 119.600 0.013 0.000 2.550 156 M HA 0.781 5.261 4.480 -0.000 0.000 0.292 156 M C 0.257 176.554 176.300 -0.005 0.000 1.221 156 M CA -0.371 54.923 55.300 -0.009 0.000 0.873 156 M CB 2.472 35.042 32.600 -0.051 0.000 1.727 156 M HN 0.957 nan 8.290 nan 0.000 0.459 157 G N 0.995 109.797 108.800 0.003 0.000 2.778 157 G HA2 0.283 4.243 3.960 -0.000 0.000 0.686 157 G HA3 0.283 4.243 3.960 -0.000 0.000 0.686 157 G C 0.121 175.033 174.900 0.020 0.000 1.309 157 G CA -0.031 45.078 45.100 0.014 0.000 0.904 157 G HN 1.627 nan 8.290 nan 0.000 0.593 158 G N 0.445 109.260 108.800 0.024 0.000 2.539 158 G HA2 0.183 4.143 3.960 -0.000 0.000 0.256 158 G HA3 0.183 4.143 3.960 -0.000 0.000 0.256 158 G C 0.418 175.330 174.900 0.020 0.000 1.233 158 G CA 0.664 45.777 45.100 0.022 0.000 0.936 158 G HN 2.348 nan 8.290 nan 0.000 0.571 159 T N 1.251 115.816 114.554 0.017 0.000 2.863 159 T HA 0.465 4.815 4.350 -0.000 0.000 0.299 159 T C 1.797 176.508 174.700 0.018 0.000 0.973 159 T CA 0.830 62.940 62.100 0.016 0.000 0.994 159 T CB 0.734 69.610 68.868 0.012 0.000 0.961 159 T HN 1.208 nan 8.240 nan 0.000 0.552 160 T N 1.088 115.656 114.554 0.023 0.000 2.770 160 T HA -0.107 4.243 4.350 -0.000 0.000 0.263 160 T C 1.637 176.356 174.700 0.031 0.000 1.039 160 T CA 0.628 62.745 62.100 0.029 0.000 1.142 160 T CB -0.262 68.626 68.868 0.034 0.000 0.868 160 T HN 0.416 nan 8.240 nan 0.000 0.435 161 E N 2.576 122.793 120.200 0.028 0.000 2.114 161 E HA -0.076 4.274 4.350 -0.000 0.000 0.199 161 E C -0.373 176.238 176.600 0.019 0.000 1.008 161 E CA 1.863 58.280 56.400 0.028 0.000 0.810 161 E CB -1.567 28.147 29.700 0.023 0.000 0.739 161 E HN 0.498 nan 8.360 nan 0.000 0.456 162 P HA -0.079 nan 4.420 nan 0.000 0.219 162 P C 1.031 178.323 177.300 -0.013 0.000 1.150 162 P CA 1.033 64.132 63.100 -0.000 0.000 0.814 162 P CB 0.081 31.780 31.700 -0.001 0.000 0.787 163 I N -0.902 119.662 120.570 -0.010 0.000 2.286 163 I HA -0.146 4.024 4.170 -0.000 0.000 0.245 163 I C 2.288 178.371 176.117 -0.055 0.000 1.104 163 I CA 1.187 62.469 61.300 -0.031 0.000 1.397 163 I CB -0.832 37.160 38.000 -0.013 0.000 1.072 163 I HN -0.108 nan 8.210 nan 0.000 0.417 164 A N 1.082 123.906 122.820 0.008 0.000 1.930 164 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 164 A C 2.077 179.670 177.584 0.014 0.000 1.175 164 A CA 1.568 53.652 52.037 0.078 0.000 0.627 164 A CB -0.526 18.574 19.000 0.166 0.000 0.815 164 A HN 0.391 nan 8.150 nan 0.000 0.443 165 N N 0.241 118.943 118.700 0.003 0.000 2.250 165 N HA -0.020 4.720 4.740 -0.000 0.000 0.181 165 N C 1.814 177.294 175.510 -0.050 0.000 1.017 165 N CA 1.284 54.332 53.050 -0.004 0.000 0.866 165 N CB -0.375 38.116 38.487 0.007 0.000 0.985 165 N HN 0.446 nan 8.380 nan 0.000 0.429 166 A N 0.641 123.417 122.820 -0.074 0.000 2.066 166 A HA 0.043 4.363 4.320 -0.000 0.000 0.218 166 A C 2.278 179.774 177.584 -0.148 0.000 1.157 166 A CA 0.629 52.614 52.037 -0.087 0.000 0.670 166 A CB -0.325 18.632 19.000 -0.072 0.000 0.804 166 A HN 0.167 nan 8.150 nan 0.000 0.453 167 L N -1.278 119.782 121.223 -0.272 0.000 2.168 167 L HA 0.008 4.348 4.340 -0.000 0.000 0.203 167 L C 2.463 179.056 176.870 -0.462 0.000 1.078 167 L CA 0.974 55.515 54.840 -0.498 0.000 0.780 167 L CB -0.191 41.263 42.059 -1.008 0.000 0.939 167 L HN 0.299 nan 8.230 nan 0.000 0.451 168 K N -0.225 119.986 120.400 -0.315 0.000 2.280 168 K HA -0.224 4.096 4.320 -0.000 0.000 0.202 168 K C 1.906 178.515 176.600 0.014 0.000 1.047 168 K CA 1.226 57.507 56.287 -0.011 0.000 0.942 168 K CB 0.184 32.764 32.500 0.132 0.000 0.739 168 K HN 0.289 nan 8.250 nan 0.000 0.457 169 E N -0.793 119.389 120.200 -0.030 0.000 2.127 169 E HA -0.035 4.315 4.350 -0.000 0.000 0.191 169 E C 1.422 178.013 176.600 -0.014 0.000 0.964 169 E CA 0.465 56.858 56.400 -0.011 0.000 0.832 169 E CB 0.257 29.946 29.700 -0.019 0.000 0.790 169 E HN 0.053 nan 8.360 nan 0.000 0.465 170 S N -0.390 115.288 115.700 -0.036 0.000 2.548 170 S HA 0.014 4.484 4.470 -0.000 0.000 0.215 170 S C 0.364 174.957 174.600 -0.012 0.000 0.976 170 S CA -0.388 57.793 58.200 -0.032 0.000 0.908 170 S CB -0.134 63.037 63.200 -0.048 0.000 0.781 170 S HN 0.272 nan 8.310 nan 0.000 0.519 171 Y N 2.164 122.378 120.300 -0.143 0.000 2.459 171 Y HA 0.395 4.945 4.550 -0.000 0.000 0.349 171 Y C -0.121 175.728 175.900 -0.084 0.000 1.266 171 Y CA -0.016 58.008 58.100 -0.127 0.000 1.483 171 Y CB 0.384 38.754 38.460 -0.149 0.000 1.362 171 Y HN 0.132 nan 8.280 nan 0.000 0.628 172 A N 4.609 126.854 122.820 -0.958 0.000 2.509 172 A HA 0.276 4.596 4.320 -0.000 0.000 0.282 172 A C 0.451 177.453 177.584 -0.970 0.000 1.054 172 A CA -0.404 51.206 52.037 -0.711 0.000 0.820 172 A CB 0.727 19.524 19.000 -0.339 0.000 1.333 172 A HN 0.930 nan 8.150 nan 0.000 0.409 173 E N 1.432 121.211 120.200 -0.703 0.000 2.147 173 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 173 E C 0.699 177.223 176.600 -0.126 0.000 1.005 173 E CA 1.811 58.024 56.400 -0.313 0.000 0.810 173 E CB 0.100 29.762 29.700 -0.064 0.000 0.736 173 E HN 0.696 nan 8.360 nan 0.000 0.460 174 N N -0.747 117.879 118.700 -0.123 0.000 2.389 174 N HA 0.199 4.939 4.740 -0.000 0.000 0.260 174 N C -1.193 174.293 175.510 -0.040 0.000 1.191 174 N CA -0.109 52.910 53.050 -0.051 0.000 0.885 174 N CB 0.847 39.311 38.487 -0.039 0.000 1.162 174 N HN 0.095 nan 8.380 nan 0.000 0.512 175 A N -0.268 122.512 122.820 -0.068 0.000 2.425 175 A HA 0.333 4.653 4.320 -0.000 0.000 0.242 175 A C 0.771 178.408 177.584 0.088 0.000 1.077 175 A CA -0.136 51.878 52.037 -0.038 0.000 0.781 175 A CB 0.304 19.236 19.000 -0.113 0.000 1.020 175 A HN 0.323 nan 8.150 nan 0.000 0.494 176 S N 0.022 115.750 115.700 0.047 0.000 2.624 176 S HA 0.232 4.701 4.470 -0.000 0.000 0.263 176 S C 1.263 175.864 174.600 0.002 0.000 1.287 176 S CA -0.134 58.116 58.200 0.083 0.000 0.990 176 S CB 0.363 63.578 63.200 0.024 0.000 0.950 176 S HN 1.031 nan 8.310 nan 0.000 0.561 177 L N 3.176 124.377 121.223 -0.036 0.000 2.017 177 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 177 L C 2.396 179.131 176.870 -0.224 0.000 1.073 177 L CA 2.535 57.186 54.840 -0.316 0.000 0.745 177 L CB -1.540 40.420 42.059 -0.165 0.000 0.894 177 L HN 0.903 nan 8.230 nan 0.000 0.432 178 T N -0.844 113.644 114.554 -0.110 0.000 2.746 178 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 178 T C 1.494 176.144 174.700 -0.083 0.000 1.039 178 T CA 1.411 63.462 62.100 -0.082 0.000 1.142 178 T CB -0.405 68.435 68.868 -0.047 0.000 0.866 178 T HN 0.377 nan 8.240 nan 0.000 0.444 179 D N 1.573 121.926 120.400 -0.079 0.000 2.103 179 D HA 0.056 4.696 4.640 -0.000 0.000 0.199 179 D C 2.460 178.706 176.300 -0.089 0.000 0.978 179 D CA 1.238 55.194 54.000 -0.073 0.000 0.829 179 D CB -0.556 40.206 40.800 -0.064 0.000 0.981 179 D HN 0.412 nan 8.370 nan 0.000 0.464 180 A N 0.808 123.557 122.820 -0.119 0.000 1.972 180 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 180 A C 2.141 179.656 177.584 -0.115 0.000 1.169 180 A CA 0.886 52.852 52.037 -0.117 0.000 0.635 180 A CB -0.602 18.293 19.000 -0.176 0.000 0.810 180 A HN 0.213 nan 8.150 nan 0.000 0.446 181 L N -0.257 120.880 121.223 -0.144 0.000 2.056 181 L HA -0.079 4.261 4.340 -0.000 0.000 0.207 181 L C 2.415 179.243 176.870 -0.070 0.000 1.078 181 L CA 1.850 56.625 54.840 -0.109 0.000 0.749 181 L CB -0.552 41.440 42.059 -0.113 0.000 0.901 181 L HN 0.328 nan 8.230 nan 0.000 0.433 182 R N -0.647 119.814 120.500 -0.065 0.000 2.092 182 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 182 R C 2.297 178.569 176.300 -0.047 0.000 1.119 182 R CA 1.729 57.799 56.100 -0.050 0.000 0.970 182 R CB -0.426 29.846 30.300 -0.047 0.000 0.864 182 R HN 0.395 nan 8.270 nan 0.000 0.440 183 I N 0.408 120.947 120.570 -0.051 0.000 2.361 183 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 183 I C 2.456 178.542 176.117 -0.051 0.000 1.133 183 I CA 1.155 62.427 61.300 -0.048 0.000 1.413 183 I CB -0.224 37.754 38.000 -0.037 0.000 1.073 183 I HN 0.204 nan 8.210 nan 0.000 0.424 184 A N 0.111 122.904 122.820 -0.045 0.000 1.874 184 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 184 A C 2.342 179.905 177.584 -0.035 0.000 1.189 184 A CA 1.023 53.035 52.037 -0.042 0.000 0.615 184 A CB -0.745 18.236 19.000 -0.031 0.000 0.830 184 A HN 0.187 nan 8.150 nan 0.000 0.443 185 V N 0.082 119.977 119.914 -0.032 0.000 2.515 185 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 185 V C 2.947 179.025 176.094 -0.026 0.000 1.058 185 V CA 1.770 64.056 62.300 -0.024 0.000 1.064 185 V CB -1.078 30.732 31.823 -0.023 0.000 0.675 185 V HN 0.586 nan 8.190 nan 0.000 0.461 186 A N 0.019 122.820 122.820 -0.033 0.000 1.929 186 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 186 A C 2.371 179.932 177.584 -0.038 0.000 1.176 186 A CA 1.630 53.647 52.037 -0.033 0.000 0.628 186 A CB -0.577 18.401 19.000 -0.037 0.000 0.816 186 A HN 0.535 nan 8.150 nan 0.000 0.444 187 A N -0.749 122.041 122.820 -0.050 0.000 2.014 187 A HA 0.129 4.449 4.320 -0.000 0.000 0.218 187 A C 2.059 179.618 177.584 -0.041 0.000 1.163 187 A CA 1.136 53.137 52.037 -0.061 0.000 0.652 187 A CB -0.416 18.524 19.000 -0.100 0.000 0.808 187 A HN 0.442 nan 8.150 nan 0.000 0.449 188 L N -1.185 120.020 121.223 -0.029 0.000 2.240 188 L HA -0.022 4.318 4.340 -0.000 0.000 0.211 188 L C 2.663 179.527 176.870 -0.010 0.000 1.106 188 L CA 0.573 55.404 54.840 -0.015 0.000 0.793 188 L CB -0.176 41.879 42.059 -0.007 0.000 0.927 188 L HN 0.293 nan 8.230 nan 0.000 0.446 189 R N -0.457 120.035 120.500 -0.014 0.000 2.189 189 R HA -0.029 4.311 4.340 -0.000 0.000 0.218 189 R C 2.086 178.379 176.300 -0.011 0.000 1.074 189 R CA 1.023 57.117 56.100 -0.011 0.000 0.991 189 R CB -0.216 30.076 30.300 -0.013 0.000 0.883 189 R HN 0.298 nan 8.270 nan 0.000 0.457 190 A N 0.195 123.006 122.820 -0.015 0.000 2.168 190 A HA 0.009 4.329 4.320 -0.000 0.000 0.215 190 A C 1.845 179.424 177.584 -0.008 0.000 1.152 190 A CA 1.335 53.364 52.037 -0.014 0.000 0.716 190 A CB -0.123 18.864 19.000 -0.021 0.000 0.794 190 A HN 0.383 nan 8.150 nan 0.000 0.465 191 G N -1.450 107.347 108.800 -0.006 0.000 3.277 191 G HA2 0.436 4.395 3.960 -0.000 0.000 0.243 191 G HA3 0.436 4.395 3.960 -0.000 0.000 0.243 191 G C 0.235 175.137 174.900 0.003 0.000 1.107 191 G CA 0.641 45.741 45.100 0.000 0.000 0.771 191 G HN 0.372 nan 8.290 nan 0.000 0.544 206 A N -0.846 121.978 122.820 0.008 0.000 2.251 206 A HA 0.335 4.655 4.320 -0.000 0.000 0.209 206 A C 1.665 179.255 177.584 0.010 0.000 1.187 206 A CA 1.624 53.666 52.037 0.008 0.000 0.823 206 A CB 0.052 19.055 19.000 0.005 0.000 0.846 206 A HN 0.412 nan 8.150 nan 0.000 0.486 207 S N -1.076 114.631 115.700 0.012 0.000 2.847 207 S HA 0.485 4.955 4.470 -0.000 0.000 0.254 207 S C -0.146 174.466 174.600 0.021 0.000 1.039 207 S CA -0.298 57.911 58.200 0.015 0.000 1.113 207 S CB -0.162 63.045 63.200 0.011 0.000 1.092 207 S HN 0.348 nan 8.310 nan 0.000 0.620 208 L N 1.439 122.676 121.223 0.023 0.000 2.354 208 L HA 0.647 4.987 4.340 -0.000 0.000 0.264 208 L C -0.469 176.426 176.870 0.041 0.000 1.008 208 L CA -0.600 54.259 54.840 0.030 0.000 0.819 208 L CB 2.118 44.191 42.059 0.022 0.000 1.339 208 L HN 0.084 nan 8.230 nan 0.000 0.420 209 E N 1.554 121.787 120.200 0.055 0.000 2.182 209 E HA 0.532 4.882 4.350 -0.000 0.000 0.258 209 E C -1.815 174.832 176.600 0.077 0.000 0.879 209 E CA -0.450 55.993 56.400 0.072 0.000 0.754 209 E CB 2.088 31.843 29.700 0.092 0.000 1.162 209 E HN 0.290 nan 8.360 nan 0.000 0.419 210 V N 2.348 122.301 119.914 0.064 0.000 2.680 210 V HA 0.908 5.028 4.120 -0.000 0.000 0.309 210 V C -0.401 175.718 176.094 0.042 0.000 1.052 210 V CA -0.513 61.821 62.300 0.058 0.000 0.908 210 V CB 1.575 33.410 31.823 0.020 0.000 1.001 210 V HN 0.796 nan 8.190 nan 0.000 0.431 211 A N 3.255 126.105 122.820 0.051 0.000 2.608 211 A HA 0.935 5.255 4.320 -0.000 0.000 0.292 211 A C -1.149 176.441 177.584 0.009 0.000 1.066 211 A CA -0.376 51.614 52.037 -0.079 0.000 0.676 211 A CB 2.033 20.897 19.000 -0.227 0.000 1.277 211 A HN 1.621 nan 8.150 nan 0.000 0.413 212 V N -1.382 118.456 119.914 -0.126 0.000 3.040 212 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 212 V C -0.759 175.351 176.094 0.026 0.000 1.115 212 V CA -0.917 61.414 62.300 0.052 0.000 0.998 212 V CB 1.744 33.640 31.823 0.122 0.000 1.042 212 V HN 0.807 nan 8.190 nan 0.000 0.433 213 L N 2.337 123.668 121.223 0.181 0.000 2.276 213 L HA 0.533 4.873 4.340 -0.000 0.000 0.286 213 L C -0.772 176.171 176.870 0.121 0.000 1.024 213 L CA -0.121 54.830 54.840 0.185 0.000 0.826 213 L CB 1.229 43.438 42.059 0.250 0.000 1.211 213 L HN 0.779 nan 8.230 nan 0.000 0.422 214 D N 2.632 123.091 120.400 0.097 0.000 2.412 214 D HA 0.315 4.955 4.640 -0.000 0.000 0.224 214 D C 0.793 177.132 176.300 0.065 0.000 1.093 214 D CA -0.267 53.778 54.000 0.075 0.000 0.850 214 D CB 2.070 42.922 40.800 0.086 0.000 1.046 214 D HN 0.542 nan 8.370 nan 0.000 0.507 215 A N 4.362 127.195 122.820 0.022 0.000 2.070 215 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 215 A C 1.923 179.582 177.584 0.125 0.000 1.159 215 A CA 0.944 53.007 52.037 0.043 0.000 0.656 215 A CB -0.528 18.460 19.000 -0.020 0.000 0.800 215 A HN 0.770 nan 8.150 nan 0.000 0.453 216 N N -0.267 118.504 118.700 0.118 0.000 2.166 216 N HA -0.114 4.626 4.740 -0.000 0.000 0.186 216 N C 0.201 175.885 175.510 0.291 0.000 1.019 216 N CA 0.229 53.407 53.050 0.214 0.000 0.856 216 N CB -0.071 38.497 38.487 0.135 0.000 0.993 216 N HN 0.363 nan 8.380 nan 0.000 0.426 217 R N 1.013 121.599 120.500 0.143 0.000 2.623 217 R HA 0.024 4.364 4.340 -0.000 0.000 0.271 217 R C -1.671 174.604 176.300 -0.042 0.000 1.043 217 R CA -1.077 55.041 56.100 0.031 0.000 1.083 217 R CB 0.135 30.456 30.300 0.035 0.000 0.974 217 R HN 0.235 nan 8.270 nan 0.000 0.436 218 P HA -0.100 nan 4.420 nan 0.000 0.216 218 P C 0.985 178.230 177.300 -0.092 0.000 1.153 218 P CA 1.399 64.224 63.100 -0.457 0.000 0.848 218 P CB 0.268 31.694 31.700 -0.456 0.000 0.787 219 R N -1.935 118.540 120.500 -0.042 0.000 2.610 219 R HA 0.221 4.561 4.340 -0.000 0.000 0.171 219 R C 0.342 176.658 176.300 0.026 0.000 0.892 219 R CA -0.043 56.069 56.100 0.019 0.000 1.086 219 R CB 0.613 30.915 30.300 0.002 0.000 1.320 219 R HN -0.087 nan 8.270 nan 0.000 0.582 220 R N 0.980 121.490 120.500 0.017 0.000 2.205 220 R HA 0.295 4.635 4.340 -0.000 0.000 0.342 220 R C 0.438 176.791 176.300 0.088 0.000 1.058 220 R CA 0.128 56.255 56.100 0.046 0.000 0.904 220 R CB 1.604 31.929 30.300 0.042 0.000 1.089 220 R HN 0.308 nan 8.270 nan 0.000 0.471 221 A N 4.606 127.494 122.820 0.115 0.000 1.930 221 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 221 A C 0.668 178.358 177.584 0.177 0.000 1.175 221 A CA 0.618 52.736 52.037 0.134 0.000 0.627 221 A CB -0.160 18.919 19.000 0.132 0.000 0.815 221 A HN 0.644 nan 8.150 nan 0.000 0.443 222 F N 0.555 120.559 119.950 0.091 0.000 2.572 222 F HA 0.386 4.913 4.527 -0.000 0.000 0.370 222 F C 0.651 176.504 175.800 0.089 0.000 1.103 222 F CA 0.406 58.471 58.000 0.109 0.000 1.286 222 F CB 0.352 39.406 39.000 0.090 0.000 1.105 222 F HN 0.288 nan 8.300 nan 0.000 0.583 223 R N 5.973 126.210 120.500 -0.438 0.000 2.522 223 R HA 0.360 4.700 4.340 -0.000 0.000 0.273 223 R C -1.494 174.613 176.300 -0.322 0.000 1.133 223 R CA -0.782 55.201 56.100 -0.195 0.000 0.969 223 R CB 1.070 31.334 30.300 -0.060 0.000 1.235 223 R HN 0.751 nan 8.270 nan 0.000 0.433 224 R N 4.071 124.499 120.500 -0.120 0.000 2.410 224 R HA 0.414 4.754 4.340 -0.000 0.000 0.288 224 R C -0.269 176.015 176.300 -0.028 0.000 1.051 224 R CA -0.436 55.626 56.100 -0.064 0.000 1.021 224 R CB 1.088 31.428 30.300 0.067 0.000 1.032 224 R HN 0.477 nan 8.270 nan 0.000 0.481 225 I N 1.794 122.351 120.570 -0.023 0.000 2.359 225 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 225 I C 0.203 176.324 176.117 0.006 0.000 1.018 225 I CA -0.125 61.169 61.300 -0.010 0.000 1.173 225 I CB 1.780 39.767 38.000 -0.022 0.000 1.326 225 I HN 0.489 nan 8.210 nan 0.000 0.462 226 T N 3.523 118.085 114.554 0.013 0.000 2.916 226 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 226 T C 0.748 175.456 174.700 0.014 0.000 1.064 226 T CA 0.585 62.696 62.100 0.019 0.000 1.011 226 T CB 1.558 70.444 68.868 0.029 0.000 1.152 226 T HN 0.902 nan 8.240 nan 0.000 0.510 227 G N 2.597 111.405 108.800 0.014 0.000 2.685 227 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.329 227 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.329 227 G C 1.516 176.419 174.900 0.006 0.000 1.271 227 G CA 2.142 47.248 45.100 0.010 0.000 1.003 227 G HN 1.785 nan 8.290 nan 0.000 0.549 228 S N 0.529 116.232 115.700 0.006 0.000 2.370 228 S HA 0.110 4.580 4.470 -0.000 0.000 0.226 228 S C 2.667 177.268 174.600 0.002 0.000 1.033 228 S CA 2.531 60.733 58.200 0.004 0.000 1.011 228 S CB -0.734 62.468 63.200 0.004 0.000 0.852 228 S HN 1.973 nan 8.310 nan 0.000 0.457 229 A N 1.194 124.016 122.820 0.003 0.000 2.015 229 A HA 0.185 4.505 4.320 -0.000 0.000 0.219 229 A C 2.162 179.743 177.584 -0.004 0.000 1.163 229 A CA 1.277 53.315 52.037 0.001 0.000 0.646 229 A CB -0.618 18.384 19.000 0.003 0.000 0.806 229 A HN 0.497 nan 8.150 nan 0.000 0.448 230 L N -0.947 120.274 121.223 -0.003 0.000 2.131 230 L HA -0.004 4.336 4.340 -0.000 0.000 0.206 230 L C 2.311 179.176 176.870 -0.009 0.000 1.087 230 L CA 2.219 57.054 54.840 -0.008 0.000 0.767 230 L CB -0.615 41.443 42.059 -0.002 0.000 0.917 230 L HN 0.419 nan 8.230 nan 0.000 0.441 231 Q N -0.065 119.731 119.800 -0.005 0.000 2.046 231 Q HA -0.080 4.260 4.340 -0.000 0.000 0.200 231 Q C 2.152 178.147 176.000 -0.008 0.000 0.975 231 Q CA 1.990 57.789 55.803 -0.006 0.000 0.836 231 Q CB -0.391 28.345 28.738 -0.003 0.000 0.896 231 Q HN 0.572 nan 8.270 nan 0.000 0.428 232 A N -0.712 122.104 122.820 -0.007 0.000 2.125 232 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 232 A C 1.457 179.033 177.584 -0.013 0.000 1.156 232 A CA 0.928 52.960 52.037 -0.008 0.000 0.671 232 A CB -0.200 18.797 19.000 -0.005 0.000 0.794 232 A HN 0.387 nan 8.150 nan 0.000 0.459 233 L N -1.267 119.946 121.223 -0.017 0.000 2.667 233 L HA 0.431 4.771 4.340 -0.000 0.000 0.232 233 L C 0.387 177.239 176.870 -0.030 0.000 1.138 233 L CA 0.599 55.423 54.840 -0.026 0.000 0.921 233 L CB 0.002 42.041 42.059 -0.033 0.000 1.180 233 L HN 0.316 nan 8.230 nan 0.000 0.487 234 L N 0.000 121.210 121.223 -0.022 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.827 54.840 -0.022 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502