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 2cmo_1_A DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.700 174.700 -0.000 0.000 1.109 5 T CA 0.000 62.123 62.100 0.039 0.000 1.349 5 T CB 0.000 68.885 68.868 0.028 0.000 0.612 6 V N 3.557 123.460 119.914 -0.018 0.000 2.455 6 V HA 0.231 4.349 4.120 -0.003 0.000 0.273 6 V C 0.660 176.742 176.094 -0.021 0.000 1.045 6 V CA -0.462 61.759 62.300 -0.132 0.000 0.976 6 V CB 1.241 32.770 31.823 -0.490 0.000 0.993 6 V HN 0.734 nan 8.190 nan 0.000 0.475 7 V N 6.878 126.768 119.914 -0.040 0.000 2.405 7 V HA 0.137 4.255 4.120 -0.003 0.000 0.264 7 V C 0.229 176.319 176.094 -0.007 0.000 1.048 7 V CA -0.151 62.145 62.300 -0.005 0.000 0.966 7 V CB 1.132 32.944 31.823 -0.019 0.000 1.015 7 V HN 0.607 nan 8.190 nan 0.000 0.477 8 V N 4.634 124.576 119.914 0.047 0.000 2.383 8 V HA 0.293 4.411 4.120 -0.003 0.000 0.275 8 V C 0.531 176.622 176.094 -0.004 0.000 1.036 8 V CA -0.146 62.175 62.300 0.036 0.000 0.889 8 V CB 1.628 33.527 31.823 0.127 0.000 0.985 8 V HN 0.898 nan 8.190 nan 0.000 0.459 9 T N 4.166 118.697 114.554 -0.038 0.000 2.749 9 T HA 0.557 4.905 4.350 -0.003 0.000 0.287 9 T C -0.161 174.483 174.700 -0.093 0.000 0.970 9 T CA 0.052 62.114 62.100 -0.064 0.000 0.980 9 T CB 1.064 69.895 68.868 -0.060 0.000 0.924 9 T HN 0.911 nan 8.240 nan 0.000 0.456 10 T N 4.009 118.481 114.554 -0.136 0.000 2.669 10 T HA 0.760 5.108 4.350 -0.003 0.000 0.283 10 T C -1.558 173.000 174.700 -0.236 0.000 1.019 10 T CA -0.740 61.253 62.100 -0.179 0.000 1.039 10 T CB 1.170 69.929 68.868 -0.181 0.000 1.374 10 T HN 0.698 nan 8.240 nan 0.000 0.523 11 I N 1.315 121.723 120.570 -0.270 0.000 2.752 11 I HA 0.455 4.623 4.170 -0.003 0.000 0.295 11 I C -1.263 174.730 176.117 -0.206 0.000 1.219 11 I CA -1.192 59.941 61.300 -0.278 0.000 1.030 11 I CB 1.718 39.449 38.000 -0.448 0.000 1.259 11 I HN 0.606 nan 8.210 nan 0.000 0.423 12 L N 6.140 127.271 121.223 -0.153 0.000 2.638 12 L HA 0.160 4.498 4.340 -0.003 0.000 0.273 12 L C -0.495 176.356 176.870 -0.033 0.000 1.147 12 L CA 0.701 55.489 54.840 -0.087 0.000 0.941 12 L CB -0.208 41.825 42.059 -0.044 0.000 1.251 12 L HN 0.505 nan 8.230 nan 0.000 0.479 13 E N 2.465 122.661 120.200 -0.007 0.000 2.378 13 E HA 0.154 4.502 4.350 -0.003 0.000 0.282 13 E C -0.625 176.015 176.600 0.068 0.000 0.910 13 E CA -0.323 56.116 56.400 0.064 0.000 0.816 13 E CB 1.317 31.073 29.700 0.093 0.000 1.359 13 E HN 0.449 nan 8.360 nan 0.000 0.397 14 S N 4.421 120.120 115.700 -0.003 0.000 2.564 14 S HA 0.402 4.870 4.470 -0.003 0.000 0.278 14 S C -1.632 172.667 174.600 -0.501 0.000 1.333 14 S CA -0.811 57.291 58.200 -0.164 0.000 1.048 14 S CB 1.069 64.235 63.200 -0.058 0.000 0.900 14 S HN 0.476 nan 8.310 nan 0.000 0.505 15 P HA 0.184 nan 4.420 nan 0.000 0.254 15 P C 0.000 176.760 177.300 -0.901 0.000 1.494 15 P CA -0.150 62.375 63.100 -0.958 0.000 0.961 15 P CB -0.296 30.749 31.700 -1.091 0.000 1.493 16 Y N 0.180 120.222 120.300 -0.429 0.000 2.114 16 Y HA 0.010 4.559 4.550 -0.003 0.000 0.284 16 Y C 1.468 177.189 175.900 -0.297 0.000 1.119 16 Y CA 0.998 58.944 58.100 -0.256 0.000 1.108 16 Y CB -0.403 37.980 38.460 -0.129 0.000 0.995 16 Y HN -0.275 nan 8.280 nan 0.000 0.491 17 V N 1.395 121.266 119.914 -0.073 0.000 2.524 17 V HA 0.363 4.481 4.120 -0.003 0.000 0.297 17 V C -0.712 175.329 176.094 -0.090 0.000 1.035 17 V CA -0.673 61.550 62.300 -0.127 0.000 0.867 17 V CB 1.328 33.055 31.823 -0.161 0.000 1.004 17 V HN 0.163 nan 8.190 nan 0.000 0.426 18 M N 4.443 124.017 119.600 -0.043 0.000 2.631 18 M HA 0.660 5.138 4.480 -0.003 0.000 0.288 18 M C -0.824 175.578 176.300 0.170 0.000 1.260 18 M CA -0.508 54.816 55.300 0.040 0.000 0.842 18 M CB 2.741 35.339 32.600 -0.004 0.000 1.743 18 M HN 0.357 nan 8.290 nan 0.000 0.461 19 M N 1.517 121.210 119.600 0.155 0.000 2.209 19 M HA 0.398 4.876 4.480 -0.003 0.000 0.355 19 M C -0.522 175.867 176.300 0.148 0.000 1.171 19 M CA -0.578 54.788 55.300 0.109 0.000 1.069 19 M CB 1.220 33.768 32.600 -0.087 0.000 1.622 19 M HN 0.515 nan 8.290 nan 0.000 0.459 20 K N 2.026 122.512 120.400 0.143 0.000 2.380 20 K HA 0.039 4.357 4.320 -0.003 0.000 0.267 20 K C 0.730 177.423 176.600 0.155 0.000 0.990 20 K CA 0.042 56.413 56.287 0.140 0.000 0.946 20 K CB 0.742 33.303 32.500 0.103 0.000 0.937 20 K HN 0.551 nan 8.250 nan 0.000 0.491 21 K N 1.349 121.806 120.400 0.096 0.000 2.160 21 K HA -0.180 4.138 4.320 -0.003 0.000 0.206 21 K C 0.989 177.557 176.600 -0.053 0.000 1.047 21 K CA 1.552 57.867 56.287 0.047 0.000 0.930 21 K CB -0.130 32.389 32.500 0.032 0.000 0.720 21 K HN 0.602 nan 8.250 nan 0.000 0.450 22 N N 0.497 119.166 118.700 -0.051 0.000 2.380 22 N HA -0.029 4.709 4.740 -0.003 0.000 0.255 22 N C 0.574 176.002 175.510 -0.137 0.000 1.158 22 N CA -0.093 52.885 53.050 -0.119 0.000 0.878 22 N CB -0.227 38.226 38.487 -0.056 0.000 1.138 22 N HN 0.360 nan 8.380 nan 0.000 0.509 23 H N -0.393 118.654 119.070 -0.038 0.000 2.557 23 H HA 0.068 4.622 4.556 -0.003 0.000 0.287 23 H C 0.975 176.259 175.328 -0.073 0.000 1.043 23 H CA 0.892 56.892 56.048 -0.079 0.000 1.226 23 H CB 0.197 29.890 29.762 -0.114 0.000 1.361 23 H HN 0.139 nan 8.280 nan 0.000 0.592 24 E N 0.925 120.917 120.200 -0.346 0.000 2.072 24 E HA -0.096 4.252 4.350 -0.003 0.000 0.190 24 E C 1.952 178.508 176.600 -0.073 0.000 0.982 24 E CA 1.197 57.488 56.400 -0.181 0.000 0.803 24 E CB -0.218 29.346 29.700 -0.228 0.000 0.755 24 E HN 0.646 nan 8.360 nan 0.000 0.453 25 M N 0.494 120.048 119.600 -0.077 0.000 2.562 25 M HA 0.066 4.544 4.480 -0.003 0.000 0.257 25 M C 0.916 177.199 176.300 -0.029 0.000 1.099 25 M CA 0.489 55.763 55.300 -0.044 0.000 1.099 25 M CB 0.114 32.688 32.600 -0.042 0.000 1.427 25 M HN -0.073 nan 8.290 nan 0.000 0.489 26 L N 0.107 121.315 121.223 -0.026 0.000 2.397 26 L HA 0.516 4.854 4.340 -0.003 0.000 0.266 26 L C -0.351 176.501 176.870 -0.029 0.000 1.040 26 L CA -0.903 53.923 54.840 -0.023 0.000 0.800 26 L CB 1.057 43.103 42.059 -0.023 0.000 1.324 26 L HN 0.036 nan 8.230 nan 0.000 0.469 27 E N -1.134 119.040 120.200 -0.043 0.000 2.388 27 E HA 0.656 5.004 4.350 -0.003 0.000 0.280 27 E C -0.371 176.193 176.600 -0.059 0.000 1.019 27 E CA -0.176 56.194 56.400 -0.050 0.000 0.806 27 E CB 1.095 30.777 29.700 -0.029 0.000 1.246 27 E HN 0.856 nan 8.360 nan 0.000 0.443 28 G N 2.018 110.782 108.800 -0.060 0.000 2.512 28 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.240 28 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.240 28 G C 0.174 175.055 174.900 -0.032 0.000 1.246 28 G CA 0.049 45.126 45.100 -0.038 0.000 0.919 28 G HN 0.602 nan 8.290 nan 0.000 0.577 29 N N 1.280 119.981 118.700 0.002 0.000 2.550 29 N HA -0.012 4.726 4.740 -0.003 0.000 0.186 29 N C 1.721 177.273 175.510 0.071 0.000 1.110 29 N CA 1.177 54.287 53.050 0.100 0.000 0.912 29 N CB -0.051 38.436 38.487 0.001 0.000 0.968 29 N HN 0.569 nan 8.380 nan 0.000 0.448 30 E N 0.871 121.063 120.200 -0.014 0.000 2.347 30 E HA -0.033 4.315 4.350 -0.003 0.000 0.196 30 E C 1.577 178.142 176.600 -0.058 0.000 1.008 30 E CA 0.261 56.655 56.400 -0.011 0.000 0.852 30 E CB 0.023 29.713 29.700 -0.016 0.000 0.783 30 E HN 0.417 nan 8.360 nan 0.000 0.505 31 R N -0.299 120.074 120.500 -0.211 0.000 2.189 31 R HA -0.049 4.289 4.340 -0.003 0.000 0.218 31 R C 0.293 176.382 176.300 -0.352 0.000 1.074 31 R CA 0.652 56.553 56.100 -0.333 0.000 0.991 31 R CB 0.030 29.967 30.300 -0.604 0.000 0.883 31 R HN 0.089 nan 8.270 nan 0.000 0.457 32 Y N 0.665 120.983 120.300 0.030 0.000 2.453 32 Y HA 0.280 4.828 4.550 -0.003 0.000 0.326 32 Y C 0.365 176.284 175.900 0.032 0.000 1.186 32 Y CA -1.355 56.753 58.100 0.014 0.000 1.200 32 Y CB 0.995 39.451 38.460 -0.007 0.000 1.247 32 Y HN 0.024 nan 8.280 nan 0.000 0.482 33 E N -0.057 120.245 120.200 0.171 0.000 2.433 33 E HA 0.799 5.147 4.350 -0.003 0.000 0.278 33 E C -0.771 175.679 176.600 -0.249 0.000 0.976 33 E CA -1.160 55.296 56.400 0.094 0.000 0.793 33 E CB 2.480 32.323 29.700 0.239 0.000 1.311 33 E HN 0.900 nan 8.360 nan 0.000 0.460 34 G N -0.079 108.282 108.800 -0.732 0.000 2.347 34 G HA2 -0.141 3.817 3.960 -0.003 0.000 0.477 34 G HA3 -0.141 3.817 3.960 -0.003 0.000 0.477 34 G C -0.566 173.598 174.900 -1.227 0.000 1.349 34 G CA -0.301 43.822 45.100 -1.630 0.000 1.000 34 G HN 0.648 nan 8.290 nan 0.000 0.605 35 Y N 0.060 119.503 120.300 -1.428 0.000 2.053 35 Y HA -0.158 4.389 4.550 -0.003 0.000 0.277 35 Y C 3.055 178.854 175.900 -0.168 0.000 1.159 35 Y CA 3.186 60.987 58.100 -0.498 0.000 1.125 35 Y CB -0.571 37.782 38.460 -0.178 0.000 0.969 35 Y HN 0.596 nan 8.280 nan 0.000 0.492 36 C N -0.615 118.773 119.300 0.147 0.000 2.432 36 C HA -0.093 4.365 4.460 -0.003 0.000 0.282 36 C C 2.762 177.697 174.990 -0.093 0.000 1.388 36 C CA 0.864 59.906 59.018 0.039 0.000 1.777 36 C CB -1.301 26.505 27.740 0.110 0.000 1.882 36 C HN 0.538 nan 8.230 nan 0.000 0.520 37 V N 0.853 120.708 119.914 -0.099 0.000 2.379 37 V HA -0.153 3.965 4.120 -0.003 0.000 0.245 37 V C 2.087 178.184 176.094 0.005 0.000 1.044 37 V CA 2.016 64.303 62.300 -0.021 0.000 1.036 37 V CB -0.533 31.293 31.823 0.006 0.000 0.664 37 V HN 0.489 nan 8.190 nan 0.000 0.453 38 D N -0.151 120.236 120.400 -0.020 0.000 2.162 38 D HA -0.085 4.553 4.640 -0.003 0.000 0.203 38 D C 1.988 178.220 176.300 -0.113 0.000 0.967 38 D CA 0.838 54.842 54.000 0.006 0.000 0.840 38 D CB -0.066 40.793 40.800 0.099 0.000 0.972 38 D HN 0.321 nan 8.370 nan 0.000 0.482 39 L N 1.391 122.466 121.223 -0.245 0.000 2.017 39 L HA -0.087 4.251 4.340 -0.003 0.000 0.208 39 L C 2.191 178.907 176.870 -0.256 0.000 1.073 39 L CA 1.741 56.395 54.840 -0.311 0.000 0.745 39 L CB -0.782 41.003 42.059 -0.456 0.000 0.894 39 L HN -0.049 nan 8.230 nan 0.000 0.432 40 A N -0.556 122.118 122.820 -0.243 0.000 1.940 40 A HA -0.152 4.166 4.320 -0.003 0.000 0.219 40 A C 2.434 179.722 177.584 -0.494 0.000 1.176 40 A CA 1.932 53.762 52.037 -0.345 0.000 0.631 40 A CB -1.138 17.690 19.000 -0.287 0.000 0.814 40 A HN 0.595 nan 8.150 nan 0.000 0.446 41 A N -0.636 122.043 122.820 -0.235 0.000 1.898 41 A HA -0.099 4.219 4.320 -0.003 0.000 0.216 41 A C 1.966 179.479 177.584 -0.119 0.000 1.181 41 A CA 1.553 53.539 52.037 -0.086 0.000 0.620 41 A CB -0.356 18.696 19.000 0.087 0.000 0.819 41 A HN 0.445 nan 8.150 nan 0.000 0.442 42 E N 0.070 120.202 120.200 -0.113 0.000 2.072 42 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 42 E C 2.038 178.587 176.600 -0.087 0.000 0.985 42 E CA 0.848 57.213 56.400 -0.059 0.000 0.801 42 E CB -0.347 29.289 29.700 -0.107 0.000 0.750 42 E HN 0.550 nan 8.360 nan 0.000 0.452 43 I N 1.078 121.529 120.570 -0.199 0.000 2.226 43 I HA -0.186 3.982 4.170 -0.003 0.000 0.245 43 I C 2.391 178.304 176.117 -0.340 0.000 1.100 43 I CA 1.012 62.196 61.300 -0.193 0.000 1.374 43 I CB -1.434 36.479 38.000 -0.145 0.000 1.057 43 I HN -0.062 nan 8.210 nan 0.000 0.413 44 A N 0.497 122.957 122.820 -0.600 0.000 1.930 44 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 44 A C 2.457 179.653 177.584 -0.648 0.000 1.175 44 A CA 1.587 52.916 52.037 -1.181 0.000 0.627 44 A CB -0.465 18.002 19.000 -0.890 0.000 0.815 44 A HN 0.345 nan 8.150 nan 0.000 0.443 45 K N -1.497 118.737 120.400 -0.276 0.000 2.062 45 K HA -0.144 4.174 4.320 -0.003 0.000 0.205 45 K C 1.832 178.347 176.600 -0.142 0.000 1.051 45 K CA 1.377 57.573 56.287 -0.151 0.000 0.941 45 K CB -0.188 32.273 32.500 -0.065 0.000 0.719 45 K HN 0.610 nan 8.250 nan 0.000 0.440 46 H N -1.374 117.596 119.070 -0.166 0.000 2.495 46 H HA -0.017 4.537 4.556 -0.003 0.000 0.287 46 H C 1.643 176.918 175.328 -0.089 0.000 1.033 46 H CA 1.191 57.178 56.048 -0.102 0.000 1.307 46 H CB 0.141 29.858 29.762 -0.076 0.000 1.401 46 H HN 0.207 nan 8.280 nan 0.000 0.555 47 C N -0.934 118.340 119.300 -0.044 0.000 2.865 47 C HA 0.407 4.865 4.460 -0.003 0.000 0.280 47 C C 1.313 176.305 174.990 0.002 0.000 1.255 47 C CA 0.462 59.487 59.018 0.011 0.000 1.705 47 C CB -0.522 27.291 27.740 0.122 0.000 2.080 47 C HN 0.796 nan 8.230 nan 0.000 0.591 48 G N 2.185 110.904 108.800 -0.136 0.000 2.422 48 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.290 48 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.290 48 G C -0.529 174.414 174.900 0.071 0.000 1.059 48 G CA 0.483 45.549 45.100 -0.057 0.000 1.242 48 G HN 0.887 nan 8.290 nan 0.000 0.520 49 F N -1.914 118.073 119.950 0.062 0.000 2.654 49 F HA 0.811 5.336 4.527 -0.003 0.000 0.308 49 F C -0.498 175.385 175.800 0.140 0.000 1.108 49 F CA -2.612 55.434 58.000 0.077 0.000 0.957 49 F CB 1.031 40.067 39.000 0.061 0.000 1.309 49 F HN 0.098 nan 8.300 nan 0.000 0.446 50 K N 2.151 122.837 120.400 0.477 0.000 2.172 50 K HA 0.462 4.780 4.320 -0.003 0.000 0.276 50 K C -1.511 175.381 176.600 0.486 0.000 1.013 50 K CA -0.669 55.832 56.287 0.356 0.000 0.913 50 K CB 1.279 33.872 32.500 0.154 0.000 1.055 50 K HN 0.749 nan 8.250 nan 0.000 0.461 51 Y N -0.388 120.069 120.300 0.262 0.000 2.570 51 Y HA 0.504 5.052 4.550 -0.004 0.000 0.345 51 Y C -1.034 174.934 175.900 0.113 0.000 1.014 51 Y CA -1.585 56.640 58.100 0.207 0.000 1.063 51 Y CB 1.150 39.807 38.460 0.329 0.000 1.272 51 Y HN 0.429 nan 8.280 nan 0.000 0.477 52 K N 3.356 123.823 120.400 0.110 0.000 2.463 52 K HA 0.605 4.923 4.320 -0.003 0.000 0.255 52 K C -1.714 174.950 176.600 0.107 0.000 0.942 52 K CA -0.649 55.651 56.287 0.022 0.000 0.814 52 K CB 1.877 34.387 32.500 0.016 0.000 1.122 52 K HN 0.839 nan 8.250 nan 0.000 0.425 53 L N 3.368 124.658 121.223 0.112 0.000 2.319 53 L HA 0.288 4.626 4.340 -0.003 0.000 0.280 53 L C 0.117 177.018 176.870 0.052 0.000 1.099 53 L CA -0.147 54.754 54.840 0.102 0.000 0.828 53 L CB 1.120 43.251 42.059 0.120 0.000 1.150 53 L HN 0.910 nan 8.230 nan 0.000 0.442 54 T N 0.697 115.240 114.554 -0.017 0.000 2.900 54 T HA 0.614 4.962 4.350 -0.003 0.000 0.295 54 T C -0.495 174.146 174.700 -0.098 0.000 1.044 54 T CA -0.878 61.207 62.100 -0.026 0.000 0.995 54 T CB 2.048 70.912 68.868 -0.007 0.000 1.072 54 T HN 0.150 nan 8.240 nan 0.000 0.473 55 I N 2.656 123.171 120.570 -0.091 0.000 2.331 55 I HA 0.297 4.465 4.170 -0.003 0.000 0.292 55 I C 0.941 177.007 176.117 -0.085 0.000 0.998 55 I CA -1.304 59.922 61.300 -0.124 0.000 1.267 55 I CB 1.211 39.146 38.000 -0.110 0.000 1.386 55 I HN 0.689 nan 8.210 nan 0.000 0.476 56 V N 7.623 127.473 119.914 -0.107 0.000 2.584 56 V HA 0.038 4.156 4.120 -0.003 0.000 0.303 56 V C 1.602 177.664 176.094 -0.053 0.000 1.035 56 V CA 1.021 63.274 62.300 -0.079 0.000 1.172 56 V CB 0.764 32.520 31.823 -0.111 0.000 0.896 56 V HN 1.043 nan 8.190 nan 0.000 0.486 57 G N 5.456 114.241 108.800 -0.025 0.000 2.628 57 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.217 57 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.217 57 G C 0.859 175.754 174.900 -0.008 0.000 1.240 57 G CA 1.040 46.133 45.100 -0.012 0.000 0.792 57 G HN 1.064 nan 8.290 nan 0.000 0.593 58 D N 0.009 120.409 120.400 0.001 0.000 2.378 58 D HA 0.221 4.859 4.640 -0.003 0.000 0.227 58 D C 1.768 178.071 176.300 0.005 0.000 1.012 58 D CA 0.862 54.868 54.000 0.010 0.000 0.905 58 D CB -0.857 39.959 40.800 0.027 0.000 0.895 58 D HN 0.666 nan 8.370 nan 0.000 0.532 59 G N -0.160 108.626 108.800 -0.023 0.000 2.233 59 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.270 59 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.270 59 G C 0.192 175.077 174.900 -0.025 0.000 1.011 59 G CA 0.448 45.523 45.100 -0.041 0.000 0.762 59 G HN 0.364 nan 8.290 nan 0.000 0.511 60 K N -1.493 118.904 120.400 -0.006 0.000 2.139 60 K HA 0.584 4.902 4.320 -0.003 0.000 0.243 60 K C 0.727 177.342 176.600 0.025 0.000 0.983 60 K CA -0.865 55.467 56.287 0.075 0.000 0.890 60 K CB 0.875 33.436 32.500 0.101 0.000 1.090 60 K HN 0.067 nan 8.250 nan 0.000 0.445 61 Y N -0.263 120.067 120.300 0.050 0.000 2.301 61 Y HA 0.173 4.721 4.550 -0.004 0.000 0.295 61 Y C 1.101 177.063 175.900 0.103 0.000 1.126 61 Y CA 0.849 58.981 58.100 0.054 0.000 1.154 61 Y CB 0.651 39.136 38.460 0.042 0.000 1.075 61 Y HN 0.775 nan 8.280 nan 0.000 0.534 62 G N -0.518 108.471 108.800 0.314 0.000 1.837 62 G HA2 0.515 4.473 3.960 -0.003 0.000 0.207 62 G HA3 0.515 4.473 3.960 -0.003 0.000 0.207 62 G C -1.775 173.373 174.900 0.413 0.000 1.659 62 G CA -0.249 45.060 45.100 0.349 0.000 0.956 62 G HN 0.385 nan 8.290 nan 0.000 0.655 63 A N 2.400 125.427 122.820 0.344 0.000 2.547 63 A HA 0.886 5.205 4.320 -0.003 0.000 0.297 63 A C -0.388 176.986 177.584 -0.350 0.000 1.056 63 A CA -0.812 51.261 52.037 0.060 0.000 0.688 63 A CB 1.690 20.707 19.000 0.030 0.000 1.282 63 A HN 0.953 nan 8.150 nan 0.000 0.400 64 R N 1.467 121.373 120.500 -0.990 0.000 2.265 64 R HA 0.295 4.633 4.340 -0.003 0.000 0.314 64 R C -0.913 175.088 176.300 -0.498 0.000 1.053 64 R CA -0.447 54.965 56.100 -1.147 0.000 0.931 64 R CB 0.607 29.913 30.300 -1.656 0.000 1.024 64 R HN 0.782 nan 8.270 nan 0.000 0.457 65 D N 3.437 123.645 120.400 -0.319 0.000 2.390 65 D HA 0.041 4.679 4.640 -0.003 0.000 0.249 65 D C 0.808 177.014 176.300 -0.157 0.000 1.144 65 D CA 0.251 54.146 54.000 -0.174 0.000 0.880 65 D CB 1.593 42.331 40.800 -0.104 0.000 1.182 65 D HN 0.625 nan 8.370 nan 0.000 0.451 66 A N 4.545 127.296 122.820 -0.116 0.000 1.940 66 A HA -0.194 4.124 4.320 -0.003 0.000 0.219 66 A C 1.721 179.266 177.584 -0.065 0.000 1.176 66 A CA 1.430 53.414 52.037 -0.088 0.000 0.631 66 A CB -0.196 18.765 19.000 -0.064 0.000 0.814 66 A HN 0.683 nan 8.150 nan 0.000 0.446 67 D N -0.467 119.899 120.400 -0.056 0.000 2.092 67 D HA -0.104 4.534 4.640 -0.003 0.000 0.203 67 D C 2.183 178.460 176.300 -0.038 0.000 0.978 67 D CA 2.403 56.379 54.000 -0.040 0.000 0.861 67 D CB -0.783 39.997 40.800 -0.033 0.000 1.005 67 D HN 0.567 nan 8.370 nan 0.000 0.450 68 T N -1.382 113.147 114.554 -0.041 0.000 3.148 68 T HA 0.043 4.391 4.350 -0.003 0.000 0.253 68 T C 0.801 175.482 174.700 -0.032 0.000 1.134 68 T CA 0.091 62.172 62.100 -0.032 0.000 1.051 68 T CB -0.069 68.780 68.868 -0.030 0.000 0.959 68 T HN 0.164 nan 8.240 nan 0.000 0.525 69 K N 0.482 120.843 120.400 -0.066 0.000 3.020 69 K HA -0.150 4.168 4.320 -0.003 0.000 0.266 69 K C -0.345 176.213 176.600 -0.070 0.000 1.067 69 K CA 0.503 56.735 56.287 -0.092 0.000 0.780 69 K CB -1.997 30.484 32.500 -0.031 0.000 1.220 69 K HN 0.576 nan 8.250 nan 0.000 0.483 70 I N 0.259 120.799 120.570 -0.051 0.000 2.385 70 I HA 0.210 4.378 4.170 -0.003 0.000 0.294 70 I C 0.467 176.620 176.117 0.059 0.000 0.988 70 I CA -0.745 60.612 61.300 0.094 0.000 1.265 70 I CB 0.666 38.696 38.000 0.050 0.000 1.388 70 I HN -0.005 nan 8.210 nan 0.000 0.480 71 W N 6.091 127.576 121.300 0.308 0.000 2.316 71 W HA 0.216 4.875 4.660 -0.002 0.000 0.311 71 W C 0.412 177.065 176.519 0.225 0.000 1.217 71 W CA -0.128 57.336 57.345 0.197 0.000 1.199 71 W CB 0.523 30.009 29.460 0.043 0.000 1.202 71 W HN 0.496 nan 8.180 nan 0.000 0.528 72 N N 1.787 120.687 118.700 0.333 0.000 2.592 72 N HA 0.791 5.529 4.740 -0.003 0.000 0.292 72 N C 0.481 176.122 175.510 0.218 0.000 1.260 72 N CA 0.057 53.243 53.050 0.227 0.000 0.910 72 N CB 0.588 39.150 38.487 0.125 0.000 1.257 72 N HN 0.696 nan 8.380 nan 0.000 0.569 73 G N -0.543 108.339 108.800 0.137 0.000 2.593 73 G HA2 -0.269 3.689 3.960 -0.003 0.000 0.237 73 G HA3 -0.269 3.689 3.960 -0.003 0.000 0.237 73 G C 0.494 175.430 174.900 0.060 0.000 1.312 73 G CA 0.358 45.513 45.100 0.092 0.000 0.896 73 G HN 0.627 nan 8.290 nan 0.000 0.574 74 M N -0.141 119.469 119.600 0.015 0.000 2.419 74 M HA 0.034 4.512 4.480 -0.003 0.000 0.264 74 M C 2.591 178.882 176.300 -0.015 0.000 1.082 74 M CA 1.332 56.619 55.300 -0.020 0.000 1.119 74 M CB -0.164 32.397 32.600 -0.066 0.000 1.398 74 M HN 0.331 nan 8.290 nan 0.000 0.453 75 V N 0.094 120.024 119.914 0.025 0.000 2.379 75 V HA -0.108 4.010 4.120 -0.003 0.000 0.245 75 V C 2.570 178.596 176.094 -0.113 0.000 1.044 75 V CA 2.099 64.353 62.300 -0.076 0.000 1.036 75 V CB -1.472 30.335 31.823 -0.027 0.000 0.664 75 V HN 0.577 nan 8.190 nan 0.000 0.453 76 G N -0.476 108.375 108.800 0.084 0.000 2.421 76 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.216 76 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.216 76 G C 1.407 176.376 174.900 0.114 0.000 1.171 76 G CA 0.678 45.875 45.100 0.161 0.000 0.775 76 G HN 0.546 nan 8.290 nan 0.000 0.543 77 E N -0.246 120.012 120.200 0.097 0.000 2.396 77 E HA -0.016 4.332 4.350 -0.003 0.000 0.200 77 E C 2.288 178.884 176.600 -0.008 0.000 1.023 77 E CA 0.215 56.657 56.400 0.070 0.000 0.857 77 E CB -0.045 29.673 29.700 0.029 0.000 0.775 77 E HN 0.447 nan 8.360 nan 0.000 0.525 78 L N -0.375 120.790 121.223 -0.097 0.000 2.262 78 L HA -0.038 4.300 4.340 -0.003 0.000 0.197 78 L C 2.507 179.241 176.870 -0.227 0.000 1.073 78 L CA 0.343 55.087 54.840 -0.159 0.000 0.800 78 L CB -0.372 41.562 42.059 -0.209 0.000 0.987 78 L HN 0.089 nan 8.230 nan 0.000 0.470 79 V N -3.006 116.675 119.914 -0.388 0.000 2.720 79 V HA -0.240 3.878 4.120 -0.003 0.000 0.256 79 V C 1.408 177.221 176.094 -0.468 0.000 1.082 79 V CA 1.395 63.377 62.300 -0.529 0.000 1.101 79 V CB -1.039 30.285 31.823 -0.832 0.000 0.693 79 V HN 0.364 nan 8.190 nan 0.000 0.479 80 Y N 1.857 122.130 120.300 -0.044 0.000 2.625 80 Y HA 0.650 5.199 4.550 -0.001 0.000 0.285 80 Y C 1.835 177.719 175.900 -0.027 0.000 1.168 80 Y CA -0.980 57.110 58.100 -0.017 0.000 1.250 80 Y CB -0.302 38.164 38.460 0.011 0.000 1.130 80 Y HN 0.379 nan 8.280 nan 0.000 0.526 81 G N 1.365 110.187 108.800 0.036 0.000 2.366 81 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.299 81 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.299 81 G C 1.127 176.041 174.900 0.023 0.000 1.020 81 G CA 1.017 46.123 45.100 0.010 0.000 1.026 81 G HN 0.529 nan 8.290 nan 0.000 0.512 82 K N -0.891 119.526 120.400 0.028 0.000 2.370 82 K HA 0.627 4.945 4.320 -0.003 0.000 0.194 82 K C 1.141 177.739 176.600 -0.004 0.000 1.070 82 K CA 0.927 57.229 56.287 0.025 0.000 0.998 82 K CB 0.299 32.831 32.500 0.053 0.000 0.911 82 K HN 0.875 nan 8.250 nan 0.000 0.533 83 A N 0.312 123.118 122.820 -0.025 0.000 2.498 83 A HA 0.361 4.679 4.320 -0.003 0.000 0.298 83 A C -0.731 176.811 177.584 -0.069 0.000 1.075 83 A CA -0.735 51.276 52.037 -0.043 0.000 0.714 83 A CB 1.357 20.330 19.000 -0.045 0.000 1.299 83 A HN 0.151 nan 8.150 nan 0.000 0.407 84 D N -0.004 120.347 120.400 -0.083 0.000 2.277 84 D HA 0.175 4.813 4.640 -0.003 0.000 0.209 84 D C 0.268 176.490 176.300 -0.130 0.000 0.970 84 D CA 1.254 55.184 54.000 -0.116 0.000 0.874 84 D CB 0.646 41.356 40.800 -0.149 0.000 0.982 84 D HN 0.492 nan 8.370 nan 0.000 0.504 85 I N -0.704 119.799 120.570 -0.111 0.000 3.093 85 I HA 0.451 4.619 4.170 -0.003 0.000 0.308 85 I C -2.026 174.049 176.117 -0.070 0.000 1.303 85 I CA -0.915 60.326 61.300 -0.098 0.000 0.975 85 I CB 2.315 40.255 38.000 -0.100 0.000 1.286 85 I HN -0.207 nan 8.210 nan 0.000 0.459 86 A N 6.947 129.735 122.820 -0.053 0.000 2.340 86 A HA 0.726 5.044 4.320 -0.003 0.000 0.297 86 A C -1.118 176.471 177.584 0.009 0.000 1.195 86 A CA -0.359 51.659 52.037 -0.032 0.000 0.769 86 A CB 0.540 19.521 19.000 -0.032 0.000 1.163 86 A HN 0.525 nan 8.150 nan 0.000 0.472 87 I N 2.772 123.331 120.570 -0.018 0.000 2.503 87 I HA 0.578 4.746 4.170 -0.003 0.000 0.277 87 I C 0.305 176.405 176.117 -0.029 0.000 1.078 87 I CA 0.083 61.366 61.300 -0.028 0.000 1.184 87 I CB 0.938 38.888 38.000 -0.085 0.000 1.353 87 I HN 0.735 nan 8.210 nan 0.000 0.490 88 A N 7.053 129.900 122.820 0.045 0.000 2.581 88 A HA 0.736 5.054 4.320 -0.003 0.000 0.290 88 A C -2.692 174.937 177.584 0.075 0.000 1.119 88 A CA -1.044 50.996 52.037 0.005 0.000 0.670 88 A CB 1.294 20.235 19.000 -0.097 0.000 1.280 88 A HN 0.305 nan 8.150 nan 0.000 0.425 89 P HA 0.190 nan 4.420 nan 0.000 0.232 89 P C -0.555 176.423 177.300 -0.536 0.000 1.738 89 P CA 0.149 62.703 63.100 -0.911 0.000 0.948 89 P CB -0.551 30.075 31.700 -1.791 0.000 1.943 90 L N 1.620 122.863 121.223 0.033 0.000 2.313 90 L HA 0.246 4.584 4.340 -0.003 0.000 0.282 90 L C 0.133 177.115 176.870 0.188 0.000 1.092 90 L CA 0.434 55.409 54.840 0.224 0.000 0.831 90 L CB 0.388 42.660 42.059 0.354 0.000 1.159 90 L HN -0.058 nan 8.230 nan 0.000 0.442 91 T N 6.547 121.178 114.554 0.128 0.000 2.851 91 T HA 0.355 4.703 4.350 -0.003 0.000 0.298 91 T C 0.498 175.041 174.700 -0.262 0.000 0.977 91 T CA -0.089 61.998 62.100 -0.021 0.000 1.126 91 T CB 0.161 68.998 68.868 -0.052 0.000 0.916 91 T HN 0.418 nan 8.240 nan 0.000 0.529 92 I N 4.501 124.765 120.570 -0.510 0.000 2.436 92 I HA 0.204 4.372 4.170 -0.003 0.000 0.289 92 I C 1.120 176.998 176.117 -0.400 0.000 1.083 92 I CA -0.180 60.607 61.300 -0.855 0.000 1.372 92 I CB 0.082 37.593 38.000 -0.815 0.000 1.408 92 I HN 0.709 nan 8.210 nan 0.000 0.516 93 T N 2.744 117.160 114.554 -0.230 0.000 2.916 93 T HA 0.348 4.696 4.350 -0.003 0.000 0.292 93 T C 0.557 175.276 174.700 0.032 0.000 1.064 93 T CA -0.893 61.174 62.100 -0.055 0.000 1.011 93 T CB 2.059 70.942 68.868 0.025 0.000 1.152 93 T HN 0.359 nan 8.240 nan 0.000 0.510 94 L N 2.590 123.834 121.223 0.035 0.000 1.955 94 L HA -0.065 4.273 4.340 -0.003 0.000 0.213 94 L C 2.783 179.718 176.870 0.109 0.000 1.072 94 L CA 2.760 57.636 54.840 0.059 0.000 0.755 94 L CB -1.235 40.848 42.059 0.040 0.000 0.888 94 L HN 0.807 nan 8.230 nan 0.000 0.432 95 V N -1.735 118.265 119.914 0.143 0.000 2.324 95 V HA -0.326 3.792 4.120 -0.003 0.000 0.250 95 V C 2.601 178.849 176.094 0.257 0.000 1.060 95 V CA 2.278 64.719 62.300 0.234 0.000 1.042 95 V CB -1.149 30.851 31.823 0.294 0.000 0.650 95 V HN 0.549 nan 8.190 nan 0.000 0.450 96 R N 0.289 120.932 120.500 0.238 0.000 2.075 96 R HA -0.121 4.217 4.340 -0.003 0.000 0.232 96 R C 2.462 178.809 176.300 0.079 0.000 1.126 96 R CA 1.625 57.798 56.100 0.122 0.000 0.963 96 R CB -0.452 30.061 30.300 0.356 0.000 0.858 96 R HN 0.650 nan 8.270 nan 0.000 0.435 97 E N 1.448 121.798 120.200 0.249 0.000 2.160 97 E HA -0.211 4.137 4.350 -0.003 0.000 0.195 97 E C 1.312 177.926 176.600 0.023 0.000 0.991 97 E CA 1.550 58.078 56.400 0.214 0.000 0.810 97 E CB 0.023 29.843 29.700 0.200 0.000 0.742 97 E HN 0.344 nan 8.360 nan 0.000 0.466 98 E N -0.744 119.462 120.200 0.010 0.000 2.268 98 E HA -0.108 4.240 4.350 -0.003 0.000 0.195 98 E C 1.769 178.306 176.600 -0.105 0.000 0.995 98 E CA 1.243 57.632 56.400 -0.018 0.000 0.836 98 E CB 0.202 29.927 29.700 0.041 0.000 0.763 98 E HN 0.411 nan 8.360 nan 0.000 0.491 99 V N -1.594 118.175 119.914 -0.242 0.000 3.645 99 V HA 0.279 4.397 4.120 -0.003 0.000 0.275 99 V C 0.693 176.532 176.094 -0.425 0.000 1.356 99 V CA -0.290 61.775 62.300 -0.391 0.000 1.051 99 V CB -0.358 31.012 31.823 -0.756 0.000 0.828 99 V HN 0.138 nan 8.190 nan 0.000 0.441 100 I N -3.161 117.162 120.570 -0.410 0.000 3.191 100 I HA 0.708 4.876 4.170 -0.003 0.000 0.313 100 I C -1.700 174.173 176.117 -0.407 0.000 1.193 100 I CA -0.817 60.218 61.300 -0.443 0.000 0.968 100 I CB 2.263 39.904 38.000 -0.597 0.000 1.262 100 I HN -0.209 nan 8.210 nan 0.000 0.456 101 D N 2.340 122.519 120.400 -0.367 0.000 2.210 101 D HA 0.514 5.152 4.640 -0.003 0.000 0.249 101 D C -1.296 174.809 176.300 -0.326 0.000 1.078 101 D CA 0.405 54.259 54.000 -0.242 0.000 0.875 101 D CB 1.647 42.365 40.800 -0.137 0.000 1.175 101 D HN 0.264 nan 8.370 nan 0.000 0.440 102 F N 0.686 120.620 119.950 -0.028 0.000 2.520 102 F HA 0.232 4.757 4.527 -0.004 0.000 0.322 102 F C 1.012 176.820 175.800 0.013 0.000 1.103 102 F CA -0.853 57.145 58.000 -0.003 0.000 0.926 102 F CB 1.526 40.520 39.000 -0.010 0.000 1.154 102 F HN 0.132 nan 8.300 nan 0.000 0.453 103 S N 2.609 118.476 115.700 0.279 0.000 2.661 103 S HA 0.474 4.942 4.470 -0.003 0.000 0.265 103 S C -0.204 174.489 174.600 0.155 0.000 1.225 103 S CA -1.014 57.292 58.200 0.177 0.000 0.986 103 S CB 0.687 63.990 63.200 0.172 0.000 1.008 103 S HN 0.368 nan 8.310 nan 0.000 0.565 104 K N 2.209 122.671 120.400 0.103 0.000 2.382 104 K HA 0.270 4.588 4.320 -0.003 0.000 0.275 104 K C -2.329 174.306 176.600 0.060 0.000 1.009 104 K CA -1.967 54.353 56.287 0.056 0.000 0.970 104 K CB -0.362 32.163 32.500 0.041 0.000 0.934 104 K HN 0.547 nan 8.250 nan 0.000 0.479 105 P HA -0.105 nan 4.420 nan 0.000 0.261 105 P C 0.141 177.428 177.300 -0.021 0.000 1.173 105 P CA 0.338 63.363 63.100 -0.125 0.000 0.760 105 P CB 0.069 31.642 31.700 -0.210 0.000 0.783 106 F N 1.447 121.445 119.950 0.081 0.000 2.727 106 F HA 0.500 5.025 4.527 -0.004 0.000 0.302 106 F C 0.596 176.479 175.800 0.138 0.000 1.097 106 F CA -0.538 57.535 58.000 0.123 0.000 1.330 106 F CB 0.152 39.262 39.000 0.183 0.000 1.084 106 F HN 0.155 nan 8.300 nan 0.000 0.578 107 M N 0.518 119.996 119.600 -0.202 0.000 2.373 107 M HA 0.423 4.901 4.480 -0.003 0.000 0.290 107 M C -1.576 174.502 176.300 -0.370 0.000 1.143 107 M CA -0.190 55.020 55.300 -0.150 0.000 0.949 107 M CB 1.914 34.525 32.600 0.018 0.000 1.756 107 M HN -0.089 nan 8.290 nan 0.000 0.494 108 S N 4.311 119.835 115.700 -0.294 0.000 2.687 108 S HA 0.947 5.415 4.470 -0.003 0.000 0.283 108 S C -0.708 173.658 174.600 -0.389 0.000 1.170 108 S CA -0.751 57.244 58.200 -0.342 0.000 1.008 108 S CB 1.487 64.554 63.200 -0.220 0.000 1.026 108 S HN 0.673 nan 8.310 nan 0.000 0.541 109 L N -1.781 119.204 121.223 -0.397 0.000 3.042 109 L HA 1.016 5.354 4.340 -0.003 0.000 0.282 109 L C -0.596 176.097 176.870 -0.295 0.000 1.032 109 L CA -1.033 53.600 54.840 -0.345 0.000 1.001 109 L CB 1.108 42.892 42.059 -0.458 0.000 1.587 109 L HN 0.842 nan 8.230 nan 0.000 0.368 110 G N -0.025 108.621 108.800 -0.256 0.000 2.377 110 G HA2 0.405 4.363 3.960 -0.003 0.000 0.297 110 G HA3 0.405 4.363 3.960 -0.003 0.000 0.297 110 G C -1.444 173.301 174.900 -0.258 0.000 1.547 110 G CA -0.873 44.063 45.100 -0.273 0.000 0.833 110 G HN 0.754 nan 8.290 nan 0.000 0.583 111 I N 1.943 122.298 120.570 -0.359 0.000 2.741 111 I HA 0.214 4.382 4.170 -0.003 0.000 0.288 111 I C 1.017 177.007 176.117 -0.212 0.000 1.192 111 I CA 0.631 61.739 61.300 -0.322 0.000 1.426 111 I CB 0.461 38.147 38.000 -0.525 0.000 1.367 111 I HN 0.595 nan 8.210 nan 0.000 0.563 112 S N 6.693 122.313 115.700 -0.133 0.000 2.671 112 S HA 0.714 5.182 4.470 -0.003 0.000 0.299 112 S C -0.623 173.943 174.600 -0.058 0.000 1.116 112 S CA -1.014 57.141 58.200 -0.076 0.000 0.912 112 S CB 2.058 65.229 63.200 -0.048 0.000 1.130 112 S HN 0.403 nan 8.310 nan 0.000 0.501 113 I N 1.611 122.163 120.570 -0.030 0.000 2.336 113 I HA 0.346 4.514 4.170 -0.003 0.000 0.292 113 I C -0.232 175.883 176.117 -0.005 0.000 0.991 113 I CA -0.387 60.896 61.300 -0.029 0.000 1.227 113 I CB 1.475 39.457 38.000 -0.031 0.000 1.366 113 I HN 0.589 nan 8.210 nan 0.000 0.466 114 M N 8.934 128.541 119.600 0.011 0.000 2.101 114 M HA 0.556 5.034 4.480 -0.003 0.000 0.340 114 M C -0.962 175.376 176.300 0.063 0.000 1.057 114 M CA -0.520 54.820 55.300 0.066 0.000 0.984 114 M CB 0.859 33.545 32.600 0.144 0.000 1.560 114 M HN 0.606 nan 8.290 nan 0.000 0.435 115 I N 1.400 122.000 120.570 0.050 0.000 2.846 115 I HA 0.569 4.737 4.170 -0.003 0.000 0.307 115 I C -0.928 175.225 176.117 0.059 0.000 1.053 115 I CA -1.071 60.255 61.300 0.043 0.000 1.050 115 I CB 1.885 39.896 38.000 0.018 0.000 1.239 115 I HN 0.678 nan 8.210 nan 0.000 0.439 116 K N 4.185 124.624 120.400 0.064 0.000 2.339 116 K HA 0.226 4.544 4.320 -0.003 0.000 0.286 116 K C -0.349 176.278 176.600 0.046 0.000 1.050 116 K CA -0.391 55.934 56.287 0.062 0.000 0.956 116 K CB 0.678 33.219 32.500 0.069 0.000 0.990 116 K HN 0.624 nan 8.250 nan 0.000 0.475 117 K N 2.236 122.661 120.400 0.042 0.000 2.543 117 K HA -0.141 4.177 4.320 -0.003 0.000 0.279 117 K C 0.836 177.454 176.600 0.029 0.000 1.001 117 K CA 1.342 57.650 56.287 0.034 0.000 1.088 117 K CB 0.099 32.618 32.500 0.032 0.000 0.863 117 K HN 1.017 nan 8.250 nan 0.000 0.488 118 G N 2.180 110.995 108.800 0.024 0.000 2.232 118 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.226 118 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.226 118 G C 0.191 175.102 174.900 0.020 0.000 0.996 118 G CA -0.088 45.025 45.100 0.021 0.000 0.626 118 G HN 0.573 nan 8.290 nan 0.000 0.509 119 T N 4.323 118.890 114.554 0.022 0.000 2.817 119 T HA 0.435 4.783 4.350 -0.003 0.000 0.295 119 T C -1.404 173.301 174.700 0.008 0.000 0.958 119 T CA 0.269 62.381 62.100 0.019 0.000 1.157 119 T CB 1.551 70.432 68.868 0.022 0.000 0.898 119 T HN 0.240 nan 8.240 nan 0.000 0.536 120 P HA 0.194 nan 4.420 nan 0.000 0.238 120 P C -0.794 176.497 177.300 -0.014 0.000 1.714 120 P CA -0.039 63.059 63.100 -0.002 0.000 0.908 120 P CB -0.258 31.442 31.700 -0.000 0.000 1.893 121 I N 0.641 121.201 120.570 -0.018 0.000 2.498 121 I HA 0.273 4.441 4.170 -0.003 0.000 0.290 121 I C 1.170 177.270 176.117 -0.029 0.000 1.032 121 I CA -0.694 60.585 61.300 -0.035 0.000 1.073 121 I CB 2.218 40.187 38.000 -0.052 0.000 1.251 121 I HN 0.057 nan 8.210 nan 0.000 0.426 122 E N 3.100 123.281 120.200 -0.033 0.000 2.391 122 E HA 0.113 4.461 4.350 -0.003 0.000 0.206 122 E C 0.233 176.819 176.600 -0.024 0.000 0.851 122 E CA 0.240 56.627 56.400 -0.023 0.000 1.059 122 E CB 0.856 30.544 29.700 -0.019 0.000 1.065 122 E HN 0.751 nan 8.360 nan 0.000 0.512 123 S N -1.690 113.990 115.700 -0.034 0.000 2.776 123 S HA 0.644 5.112 4.470 -0.003 0.000 0.292 123 S C 0.773 175.350 174.600 -0.038 0.000 1.187 123 S CA -0.328 57.858 58.200 -0.023 0.000 0.834 123 S CB 0.927 64.117 63.200 -0.016 0.000 1.199 123 S HN 0.029 nan 8.310 nan 0.000 0.514 124 A N 0.502 123.326 122.820 0.008 0.000 1.898 124 A HA 0.016 4.334 4.320 -0.003 0.000 0.216 124 A C 1.958 179.521 177.584 -0.035 0.000 1.181 124 A CA 1.731 53.786 52.037 0.030 0.000 0.620 124 A CB -1.270 17.877 19.000 0.244 0.000 0.819 124 A HN 0.963 nan 8.150 nan 0.000 0.442 125 E N -0.157 120.021 120.200 -0.037 0.000 2.160 125 E HA -0.265 4.083 4.350 -0.003 0.000 0.195 125 E C 1.150 177.705 176.600 -0.075 0.000 0.991 125 E CA 1.447 57.811 56.400 -0.061 0.000 0.810 125 E CB -0.139 29.523 29.700 -0.063 0.000 0.742 125 E HN 0.518 nan 8.360 nan 0.000 0.466 126 D N 0.377 120.728 120.400 -0.082 0.000 2.117 126 D HA -0.140 4.498 4.640 -0.003 0.000 0.197 126 D C 2.083 178.300 176.300 -0.138 0.000 0.987 126 D CA 0.843 54.789 54.000 -0.089 0.000 0.829 126 D CB -0.175 40.580 40.800 -0.075 0.000 0.961 126 D HN 0.261 nan 8.370 nan 0.000 0.460 127 L N 0.892 121.973 121.223 -0.237 0.000 2.017 127 L HA -0.167 4.171 4.340 -0.003 0.000 0.208 127 L C 2.515 179.173 176.870 -0.353 0.000 1.073 127 L CA 1.455 56.024 54.840 -0.451 0.000 0.745 127 L CB -0.647 40.847 42.059 -0.943 0.000 0.894 127 L HN 0.067 nan 8.230 nan 0.000 0.432 128 S N -0.765 114.794 115.700 -0.234 0.000 2.442 128 S HA -0.180 4.288 4.470 -0.003 0.000 0.236 128 S C 1.829 176.412 174.600 -0.029 0.000 1.007 128 S CA 0.952 59.131 58.200 -0.035 0.000 0.965 128 S CB -0.233 62.987 63.200 0.033 0.000 0.773 128 S HN 0.199 nan 8.310 nan 0.000 0.504 129 K N 1.077 121.441 120.400 -0.059 0.000 2.459 129 K HA 0.186 4.504 4.320 -0.003 0.000 0.193 129 K C 0.626 177.201 176.600 -0.041 0.000 1.030 129 K CA 0.330 56.593 56.287 -0.040 0.000 1.026 129 K CB 0.165 32.641 32.500 -0.041 0.000 0.809 129 K HN 0.815 nan 8.250 nan 0.000 0.504 130 Q N -2.786 116.977 119.800 -0.062 0.000 2.615 130 Q HA 0.419 4.757 4.340 -0.003 0.000 0.298 130 Q C 0.189 176.130 176.000 -0.099 0.000 1.023 130 Q CA -0.676 55.094 55.803 -0.055 0.000 0.768 130 Q CB 1.084 29.799 28.738 -0.038 0.000 1.500 130 Q HN -0.053 nan 8.270 nan 0.000 0.441 131 T N -4.929 109.587 114.554 -0.063 0.000 3.080 131 T HA 0.187 4.535 4.350 -0.003 0.000 0.280 131 T C 0.868 175.588 174.700 0.034 0.000 0.926 131 T CA 0.069 62.126 62.100 -0.071 0.000 0.883 131 T CB 0.067 68.951 68.868 0.027 0.000 1.194 131 T HN 0.450 nan 8.240 nan 0.000 0.541 132 E N 1.773 121.990 120.200 0.029 0.000 2.160 132 E HA 0.027 4.375 4.350 -0.003 0.000 0.195 132 E C 0.274 176.914 176.600 0.067 0.000 0.991 132 E CA 0.727 57.154 56.400 0.044 0.000 0.810 132 E CB -0.076 29.641 29.700 0.028 0.000 0.742 132 E HN 0.666 nan 8.360 nan 0.000 0.466 133 I N 1.215 121.827 120.570 0.071 0.000 2.359 133 I HA 0.244 4.412 4.170 -0.003 0.000 0.284 133 I C 0.089 176.313 176.117 0.178 0.000 1.018 133 I CA -0.698 60.665 61.300 0.105 0.000 1.173 133 I CB 1.434 39.473 38.000 0.065 0.000 1.326 133 I HN -0.135 nan 8.210 nan 0.000 0.462 134 A N 6.956 129.910 122.820 0.223 0.000 2.445 134 A HA 0.528 4.846 4.320 -0.003 0.000 0.242 134 A C -0.839 176.876 177.584 0.218 0.000 1.075 134 A CA 0.260 52.469 52.037 0.288 0.000 0.777 134 A CB 0.162 19.358 19.000 0.327 0.000 1.013 134 A HN 0.694 nan 8.150 nan 0.000 0.493 135 Y N -1.268 119.088 120.300 0.092 0.000 2.513 135 Y HA 0.766 5.314 4.550 -0.003 0.000 0.340 135 Y C 0.092 175.948 175.900 -0.073 0.000 1.055 135 Y CA -0.591 57.389 58.100 -0.202 0.000 1.020 135 Y CB 0.847 39.213 38.460 -0.157 0.000 1.301 135 Y HN 1.009 nan 8.280 nan 0.000 0.453 136 G N 0.282 109.069 108.800 -0.022 0.000 2.782 136 G HA2 0.707 4.665 3.960 -0.003 0.000 0.304 136 G HA3 0.707 4.665 3.960 -0.003 0.000 0.304 136 G C -1.069 173.927 174.900 0.159 0.000 1.315 136 G CA -0.341 44.737 45.100 -0.038 0.000 0.791 136 G HN 1.217 nan 8.290 nan 0.000 0.519 137 T N -3.109 111.586 114.554 0.236 0.000 2.598 137 T HA 0.629 4.977 4.350 -0.003 0.000 0.289 137 T C -1.208 173.830 174.700 0.562 0.000 1.056 137 T CA -0.666 61.667 62.100 0.388 0.000 1.088 137 T CB 0.985 70.020 68.868 0.277 0.000 1.519 137 T HN 0.517 nan 8.240 nan 0.000 0.488 138 L N 2.786 124.287 121.223 0.463 0.000 2.380 138 L HA 0.314 4.652 4.340 -0.003 0.000 0.273 138 L C 0.961 178.040 176.870 0.347 0.000 1.138 138 L CA 0.007 55.074 54.840 0.378 0.000 0.832 138 L CB 0.468 42.689 42.059 0.269 0.000 1.124 138 L HN 0.889 nan 8.230 nan 0.000 0.454 139 D N -0.002 120.545 120.400 0.246 0.000 2.348 139 D HA 0.007 4.645 4.640 -0.003 0.000 0.248 139 D C -0.293 176.004 176.300 -0.005 0.000 1.142 139 D CA 0.321 54.333 54.000 0.020 0.000 0.904 139 D CB -0.235 40.552 40.800 -0.022 0.000 0.901 139 D HN 0.354 nan 8.370 nan 0.000 0.523 140 S N -2.746 113.002 115.700 0.079 0.000 2.604 140 S HA 0.619 5.087 4.470 -0.003 0.000 0.296 140 S C -0.228 174.423 174.600 0.085 0.000 1.097 140 S CA -0.506 57.730 58.200 0.059 0.000 0.883 140 S CB 1.391 64.615 63.200 0.039 0.000 1.081 140 S HN 0.937 nan 8.310 nan 0.000 0.448 141 G N 1.470 110.311 108.800 0.068 0.000 2.346 141 G HA2 0.369 4.327 3.960 -0.003 0.000 0.294 141 G HA3 0.369 4.327 3.960 -0.003 0.000 0.294 141 G C 0.437 175.371 174.900 0.057 0.000 1.294 141 G CA 0.424 45.561 45.100 0.062 0.000 0.962 141 G HN 1.963 nan 8.290 nan 0.000 0.508 142 S N -1.451 114.273 115.700 0.040 0.000 2.414 142 S HA -0.008 4.460 4.470 -0.003 0.000 0.227 142 S C 2.165 176.814 174.600 0.081 0.000 1.022 142 S CA 2.385 60.606 58.200 0.035 0.000 0.958 142 S CB -0.450 62.748 63.200 -0.005 0.000 0.797 142 S HN 0.935 nan 8.310 nan 0.000 0.493 143 T N 2.500 117.107 114.554 0.088 0.000 2.708 143 T HA -0.086 4.262 4.350 -0.003 0.000 0.266 143 T C 1.769 176.690 174.700 0.368 0.000 1.037 143 T CA 1.741 63.937 62.100 0.161 0.000 1.146 143 T CB -0.329 68.607 68.868 0.114 0.000 0.865 143 T HN 0.581 nan 8.240 nan 0.000 0.435 144 K N 0.781 121.359 120.400 0.297 0.000 2.025 144 K HA -0.153 4.165 4.320 -0.003 0.000 0.207 144 K C 2.322 179.018 176.600 0.159 0.000 1.049 144 K CA 1.532 58.027 56.287 0.347 0.000 0.933 144 K CB -0.099 32.573 32.500 0.287 0.000 0.714 144 K HN 0.104 nan 8.250 nan 0.000 0.438 145 E N 0.268 120.504 120.200 0.059 0.000 2.153 145 E HA -0.184 4.164 4.350 -0.003 0.000 0.194 145 E C 1.605 178.141 176.600 -0.105 0.000 0.988 145 E CA 1.007 57.357 56.400 -0.082 0.000 0.811 145 E CB -0.375 29.302 29.700 -0.040 0.000 0.746 145 E HN 0.389 nan 8.360 nan 0.000 0.466 146 F N -0.283 119.588 119.950 -0.132 0.000 2.091 146 F HA -0.232 4.293 4.527 -0.004 0.000 0.299 146 F C 1.542 177.126 175.800 -0.359 0.000 1.103 146 F CA 1.634 59.473 58.000 -0.269 0.000 1.228 146 F CB -0.375 38.405 39.000 -0.367 0.000 0.984 146 F HN 0.062 nan 8.300 nan 0.000 0.477 147 F N 0.017 119.806 119.950 -0.269 0.000 2.293 147 F HA 0.070 4.595 4.527 -0.004 0.000 0.297 147 F C 2.571 177.959 175.800 -0.687 0.000 1.089 147 F CA 1.125 58.942 58.000 -0.306 0.000 1.377 147 F CB -0.826 38.285 39.000 0.184 0.000 1.051 147 F HN -0.163 nan 8.300 nan 0.000 0.511 148 R N 0.926 120.813 120.500 -1.022 0.000 2.241 148 R HA -0.058 4.280 4.340 -0.003 0.000 0.224 148 R C 1.032 176.951 176.300 -0.634 0.000 1.101 148 R CA 1.054 56.262 56.100 -1.487 0.000 0.995 148 R CB -0.012 29.568 30.300 -1.200 0.000 0.870 148 R HN 0.259 nan 8.270 nan 0.000 0.463 149 R N -0.787 119.438 120.500 -0.459 0.000 2.535 149 R HA 0.148 4.486 4.340 -0.003 0.000 0.323 149 R C -0.080 176.045 176.300 -0.293 0.000 0.979 149 R CA -0.130 55.792 56.100 -0.297 0.000 1.120 149 R CB 1.131 31.289 30.300 -0.238 0.000 1.306 149 R HN -0.086 nan 8.270 nan 0.000 0.540 150 S N 1.111 116.593 115.700 -0.364 0.000 2.528 150 S HA 0.136 4.604 4.470 -0.003 0.000 0.277 150 S C 0.880 175.414 174.600 -0.109 0.000 1.297 150 S CA -0.260 57.747 58.200 -0.322 0.000 1.052 150 S CB 0.822 63.767 63.200 -0.424 0.000 0.917 150 S HN 0.182 nan 8.310 nan 0.000 0.492 151 K N 3.491 123.844 120.400 -0.078 0.000 2.393 151 K HA 0.179 4.497 4.320 -0.003 0.000 0.193 151 K C 0.165 176.757 176.600 -0.013 0.000 1.026 151 K CA 0.032 56.301 56.287 -0.031 0.000 1.064 151 K CB 0.086 32.566 32.500 -0.033 0.000 0.833 151 K HN 0.548 nan 8.250 nan 0.000 0.521 152 I N 1.444 122.013 120.570 -0.002 0.000 2.648 152 I HA -0.041 4.127 4.170 -0.003 0.000 0.284 152 I C 1.693 177.769 176.117 -0.069 0.000 1.153 152 I CA 0.209 61.475 61.300 -0.057 0.000 1.426 152 I CB 0.604 38.535 38.000 -0.114 0.000 1.381 152 I HN 0.085 nan 8.210 nan 0.000 0.571 153 A N 6.773 129.535 122.820 -0.097 0.000 1.851 153 A HA -0.135 4.183 4.320 -0.003 0.000 0.216 153 A C 2.209 179.759 177.584 -0.057 0.000 1.195 153 A CA 1.946 53.950 52.037 -0.055 0.000 0.622 153 A CB -0.791 18.173 19.000 -0.059 0.000 0.831 153 A HN 0.609 nan 8.150 nan 0.000 0.444 154 V N -0.866 118.931 119.914 -0.195 0.000 2.332 154 V HA -0.276 3.842 4.120 -0.003 0.000 0.248 154 V C 2.377 178.492 176.094 0.035 0.000 1.055 154 V CA 2.260 64.454 62.300 -0.176 0.000 1.038 154 V CB -1.124 30.469 31.823 -0.383 0.000 0.651 154 V HN 0.542 nan 8.190 nan 0.000 0.450 155 F N 0.606 120.645 119.950 0.148 0.000 2.234 155 F HA -0.020 4.505 4.527 -0.003 0.000 0.296 155 F C 2.223 178.221 175.800 0.329 0.000 1.089 155 F CA 1.065 59.216 58.000 0.252 0.000 1.343 155 F CB -1.067 37.898 39.000 -0.059 0.000 1.040 155 F HN 0.267 nan 8.300 nan 0.000 0.498 156 D N 0.360 120.963 120.400 0.338 0.000 2.144 156 D HA -0.159 4.479 4.640 -0.003 0.000 0.199 156 D C 2.041 178.548 176.300 0.346 0.000 0.984 156 D CA 1.392 55.577 54.000 0.309 0.000 0.834 156 D CB -0.034 40.869 40.800 0.172 0.000 0.955 156 D HN 0.112 nan 8.370 nan 0.000 0.465 157 K N -0.668 119.896 120.400 0.273 0.000 2.057 157 K HA -0.055 4.263 4.320 -0.003 0.000 0.206 157 K C 2.284 179.085 176.600 0.336 0.000 1.050 157 K CA 0.956 57.389 56.287 0.242 0.000 0.935 157 K CB -0.102 32.495 32.500 0.162 0.000 0.715 157 K HN 0.270 nan 8.250 nan 0.000 0.439 158 M N -0.384 119.485 119.600 0.449 0.000 2.159 158 M HA -0.216 4.262 4.480 -0.003 0.000 0.263 158 M C 2.032 178.622 176.300 0.485 0.000 1.063 158 M CA 1.473 57.108 55.300 0.559 0.000 1.110 158 M CB -0.304 32.697 32.600 0.668 0.000 1.374 158 M HN 0.420 nan 8.290 nan 0.000 0.411 159 W N 0.999 122.497 121.300 0.330 0.000 2.379 159 W HA -0.172 4.486 4.660 -0.004 0.000 0.307 159 W C 1.714 178.333 176.519 0.167 0.000 1.200 159 W CA 1.631 59.121 57.345 0.241 0.000 1.297 159 W CB -0.268 29.364 29.460 0.286 0.000 1.140 159 W HN 0.135 nan 8.180 nan 0.000 0.507 160 T N 0.522 115.120 114.554 0.072 0.000 2.720 160 T HA -0.319 4.029 4.350 -0.003 0.000 0.268 160 T C 1.324 175.948 174.700 -0.126 0.000 1.037 160 T CA 2.067 64.114 62.100 -0.090 0.000 1.144 160 T CB -0.953 67.955 68.868 0.067 0.000 0.864 160 T HN 0.366 nan 8.240 nan 0.000 0.444 161 Y N 1.771 122.003 120.300 -0.114 0.000 2.089 161 Y HA -0.134 4.414 4.550 -0.003 0.000 0.282 161 Y C 2.328 178.046 175.900 -0.303 0.000 1.139 161 Y CA 1.368 59.366 58.100 -0.170 0.000 1.123 161 Y CB -0.549 37.835 38.460 -0.127 0.000 0.980 161 Y HN 0.096 nan 8.280 nan 0.000 0.493 162 M N 0.004 119.255 119.600 -0.582 0.000 2.082 162 M HA -0.262 4.216 4.480 -0.003 0.000 0.258 162 M C 2.456 178.393 176.300 -0.605 0.000 1.069 162 M CA 2.119 56.943 55.300 -0.793 0.000 1.102 162 M CB -0.487 31.797 32.600 -0.526 0.000 1.336 162 M HN 0.213 nan 8.290 nan 0.000 0.404 163 R N 0.208 120.374 120.500 -0.556 0.000 2.237 163 R HA -0.091 4.247 4.340 -0.003 0.000 0.219 163 R C 1.581 177.716 176.300 -0.275 0.000 1.080 163 R CA 1.600 57.447 56.100 -0.421 0.000 0.995 163 R CB 0.062 29.829 30.300 -0.889 0.000 0.875 163 R HN 0.454 nan 8.270 nan 0.000 0.462 164 S N -1.736 113.763 115.700 -0.336 0.000 2.629 164 S HA 0.347 4.815 4.470 -0.003 0.000 0.236 164 S C 0.184 174.607 174.600 -0.295 0.000 1.010 164 S CA -0.363 57.691 58.200 -0.244 0.000 0.981 164 S CB 0.970 64.059 63.200 -0.185 0.000 0.919 164 S HN 0.252 nan 8.310 nan 0.000 0.514 165 A N 1.557 124.085 122.820 -0.486 0.000 2.440 165 A HA 0.576 4.894 4.320 -0.003 0.000 0.251 165 A C 0.101 177.505 177.584 -0.300 0.000 1.089 165 A CA -0.111 51.587 52.037 -0.567 0.000 0.779 165 A CB 0.222 18.573 19.000 -1.081 0.000 1.022 165 A HN 0.580 nan 8.150 nan 0.000 0.492 166 E N 2.336 122.419 120.200 -0.196 0.000 2.246 166 E HA 0.416 4.764 4.350 -0.003 0.000 0.266 166 E C -2.285 174.270 176.600 -0.074 0.000 0.880 166 E CA -1.560 54.773 56.400 -0.112 0.000 0.762 166 E CB 1.578 31.231 29.700 -0.078 0.000 1.180 166 E HN 0.754 nan 8.360 nan 0.000 0.416 167 P HA 0.015 nan 4.420 nan 0.000 0.272 167 P C -0.103 177.139 177.300 -0.096 0.000 1.240 167 P CA -0.441 62.618 63.100 -0.069 0.000 0.791 167 P CB 0.808 32.473 31.700 -0.058 0.000 0.978 168 S N -0.105 115.553 115.700 -0.069 0.000 2.626 168 S HA -0.006 4.462 4.470 -0.003 0.000 0.303 168 S C 1.125 175.664 174.600 -0.101 0.000 1.256 168 S CA -0.207 57.965 58.200 -0.047 0.000 1.069 168 S CB -0.337 62.890 63.200 0.046 0.000 0.807 168 S HN 0.362 nan 8.310 nan 0.000 0.500 169 V N 3.797 123.571 119.914 -0.233 0.000 3.647 169 V HA 0.449 4.567 4.120 -0.003 0.000 0.279 169 V C 0.065 176.038 176.094 -0.202 0.000 1.314 169 V CA -0.223 61.950 62.300 -0.212 0.000 1.125 169 V CB -1.192 30.433 31.823 -0.331 0.000 0.907 169 V HN 0.643 nan 8.190 nan 0.000 0.434 170 F N 1.569 121.541 119.950 0.036 0.000 2.385 170 F HA 0.680 5.206 4.527 -0.002 0.000 0.336 170 F C 0.362 176.193 175.800 0.052 0.000 1.100 170 F CA -0.732 57.318 58.000 0.083 0.000 1.116 170 F CB 1.721 40.755 39.000 0.056 0.000 1.166 170 F HN 0.048 nan 8.300 nan 0.000 0.511 171 V N 1.217 121.293 119.914 0.271 0.000 2.881 171 V HA 0.556 4.674 4.120 -0.003 0.000 0.316 171 V C 0.627 176.803 176.094 0.137 0.000 1.070 171 V CA -1.032 61.337 62.300 0.116 0.000 0.976 171 V CB 1.841 33.657 31.823 -0.013 0.000 1.038 171 V HN 0.889 nan 8.190 nan 0.000 0.446 172 R N 1.001 121.545 120.500 0.073 0.000 2.173 172 R HA 0.223 4.561 4.340 -0.003 0.000 0.208 172 R C 0.607 176.956 176.300 0.081 0.000 1.035 172 R CA 0.912 57.056 56.100 0.073 0.000 1.004 172 R CB -0.164 30.162 30.300 0.043 0.000 0.917 172 R HN 0.915 nan 8.270 nan 0.000 0.462 173 T N -4.157 110.437 114.554 0.065 0.000 2.841 173 T HA 0.275 4.623 4.350 -0.003 0.000 0.296 173 T C 0.526 175.270 174.700 0.075 0.000 1.166 173 T CA -0.653 61.495 62.100 0.080 0.000 1.007 173 T CB 1.911 70.814 68.868 0.057 0.000 1.253 173 T HN -0.085 nan 8.240 nan 0.000 0.511 174 T N 0.968 115.604 114.554 0.136 0.000 2.821 174 T HA 0.012 4.360 4.350 -0.003 0.000 0.267 174 T C 2.356 177.090 174.700 0.055 0.000 1.046 174 T CA 1.498 63.712 62.100 0.191 0.000 1.139 174 T CB -0.761 68.254 68.868 0.246 0.000 0.871 174 T HN 0.822 nan 8.240 nan 0.000 0.454 175 A N 1.461 124.309 122.820 0.047 0.000 1.902 175 A HA -0.151 4.167 4.320 -0.003 0.000 0.217 175 A C 2.231 179.790 177.584 -0.042 0.000 1.181 175 A CA 1.811 53.860 52.037 0.020 0.000 0.623 175 A CB -0.595 18.424 19.000 0.032 0.000 0.818 175 A HN 0.575 nan 8.150 nan 0.000 0.443 176 E N -0.612 119.547 120.200 -0.068 0.000 2.110 176 E HA -0.122 4.226 4.350 -0.003 0.000 0.193 176 E C 2.076 178.547 176.600 -0.214 0.000 0.988 176 E CA 0.957 57.291 56.400 -0.109 0.000 0.804 176 E CB -0.364 29.287 29.700 -0.082 0.000 0.745 176 E HN 0.539 nan 8.360 nan 0.000 0.458 177 G N 0.489 109.044 108.800 -0.409 0.000 2.421 177 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.216 177 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.216 177 G C 1.646 176.302 174.900 -0.407 0.000 1.171 177 G CA 0.888 45.476 45.100 -0.853 0.000 0.775 177 G HN 0.217 nan 8.290 nan 0.000 0.543 178 V N 1.469 121.261 119.914 -0.202 0.000 2.358 178 V HA -0.084 4.034 4.120 -0.003 0.000 0.246 178 V C 3.303 179.408 176.094 0.019 0.000 1.047 178 V CA 1.940 64.252 62.300 0.020 0.000 1.035 178 V CB -0.737 31.130 31.823 0.072 0.000 0.658 178 V HN 0.469 nan 8.190 nan 0.000 0.452 179 A N 0.171 122.976 122.820 -0.024 0.000 1.898 179 A HA -0.245 4.073 4.320 -0.003 0.000 0.216 179 A C 2.390 179.960 177.584 -0.025 0.000 1.181 179 A CA 1.991 54.017 52.037 -0.018 0.000 0.620 179 A CB -0.549 18.431 19.000 -0.033 0.000 0.819 179 A HN 0.499 nan 8.150 nan 0.000 0.442 180 R N -0.381 120.077 120.500 -0.070 0.000 2.096 180 R HA -0.078 4.260 4.340 -0.003 0.000 0.235 180 R C 1.735 178.064 176.300 0.048 0.000 1.127 180 R CA 1.639 57.664 56.100 -0.124 0.000 0.968 180 R CB -0.338 29.727 30.300 -0.391 0.000 0.861 180 R HN 0.288 nan 8.270 nan 0.000 0.440 181 V N 0.829 120.866 119.914 0.205 0.000 2.427 181 V HA -0.156 3.962 4.120 -0.003 0.000 0.248 181 V C 2.175 178.357 176.094 0.146 0.000 1.051 181 V CA 1.796 64.266 62.300 0.283 0.000 1.048 181 V CB -0.445 31.529 31.823 0.251 0.000 0.666 181 V HN 0.360 nan 8.190 nan 0.000 0.456 182 R N -0.193 120.362 120.500 0.091 0.000 2.236 182 R HA 0.008 4.346 4.340 -0.003 0.000 0.208 182 R C 1.978 178.303 176.300 0.042 0.000 1.036 182 R CA 0.527 56.662 56.100 0.059 0.000 1.001 182 R CB -0.011 30.314 30.300 0.042 0.000 0.896 182 R HN 0.355 nan 8.270 nan 0.000 0.464 183 K N -0.478 119.941 120.400 0.032 0.000 2.348 183 K HA 0.187 4.505 4.320 -0.003 0.000 0.194 183 K C 1.478 178.091 176.600 0.021 0.000 1.052 183 K CA 0.411 56.706 56.287 0.014 0.000 1.004 183 K CB 0.614 33.106 32.500 -0.012 0.000 0.873 183 K HN -0.093 nan 8.250 nan 0.000 0.523 184 S N 1.336 117.063 115.700 0.045 0.000 2.603 184 S HA 0.015 4.483 4.470 -0.003 0.000 0.229 184 S C 0.037 174.678 174.600 0.069 0.000 0.972 184 S CA 0.262 58.499 58.200 0.062 0.000 0.935 184 S CB -0.211 63.068 63.200 0.131 0.000 0.769 184 S HN 0.255 nan 8.310 nan 0.000 0.536 185 K N 0.117 120.553 120.400 0.059 0.000 3.150 185 K HA -0.199 4.119 4.320 -0.003 0.000 0.267 185 K C 0.737 177.372 176.600 0.059 0.000 1.028 185 K CA 0.210 56.527 56.287 0.050 0.000 0.753 185 K CB -2.132 30.390 32.500 0.037 0.000 1.288 185 K HN 0.558 nan 8.250 nan 0.000 0.473 186 G N -0.146 108.699 108.800 0.075 0.000 2.162 186 G HA2 -0.327 3.631 3.960 -0.003 0.000 0.260 186 G HA3 -0.327 3.631 3.960 -0.003 0.000 0.260 186 G C 0.473 175.424 174.900 0.085 0.000 0.976 186 G CA 0.557 45.700 45.100 0.072 0.000 0.655 186 G HN 0.249 nan 8.290 nan 0.000 0.533 187 K N -0.832 119.636 120.400 0.113 0.000 2.437 187 K HA 0.351 4.669 4.320 -0.003 0.000 0.205 187 K C -0.399 176.336 176.600 0.225 0.000 1.026 187 K CA -0.233 56.132 56.287 0.130 0.000 1.153 187 K CB 0.355 32.917 32.500 0.103 0.000 0.863 187 K HN 0.592 nan 8.250 nan 0.000 0.502 188 Y N -0.291 120.051 120.300 0.070 0.000 2.436 188 Y HA 0.452 5.000 4.550 -0.003 0.000 0.327 188 Y C -1.796 174.175 175.900 0.119 0.000 1.138 188 Y CA -1.249 56.907 58.100 0.093 0.000 1.042 188 Y CB 1.444 39.941 38.460 0.062 0.000 1.302 188 Y HN -0.021 nan 8.280 nan 0.000 0.439 189 A N 4.717 127.184 122.820 -0.589 0.000 2.374 189 A HA 0.702 5.020 4.320 -0.003 0.000 0.317 189 A C -2.475 174.795 177.584 -0.524 0.000 1.094 189 A CA -0.583 51.240 52.037 -0.355 0.000 0.765 189 A CB 1.047 19.960 19.000 -0.145 0.000 1.268 189 A HN 0.688 nan 8.150 nan 0.000 0.438 190 Y N 1.716 121.846 120.300 -0.282 0.000 2.364 190 Y HA 0.631 5.178 4.550 -0.004 0.000 0.340 190 Y C -1.149 174.746 175.900 -0.008 0.000 0.975 190 Y CA -1.364 56.669 58.100 -0.111 0.000 1.089 190 Y CB 1.476 39.986 38.460 0.082 0.000 1.192 190 Y HN 0.559 nan 8.280 nan 0.000 0.454 191 L N 8.185 129.174 121.223 -0.389 0.000 2.265 191 L HA 0.580 4.918 4.340 -0.003 0.000 0.289 191 L C -0.569 175.950 176.870 -0.584 0.000 1.033 191 L CA -0.447 54.197 54.840 -0.327 0.000 0.814 191 L CB 0.554 42.575 42.059 -0.063 0.000 1.203 191 L HN 0.683 nan 8.230 nan 0.000 0.423 192 L N -0.380 120.594 121.223 -0.415 0.000 2.510 192 L HA 0.629 4.967 4.340 -0.003 0.000 0.252 192 L C -0.605 176.187 176.870 -0.131 0.000 1.091 192 L CA -1.151 53.507 54.840 -0.304 0.000 0.888 192 L CB 1.613 43.487 42.059 -0.308 0.000 1.507 192 L HN 0.293 nan 8.230 nan 0.000 0.407 193 E N 0.740 120.905 120.200 -0.058 0.000 2.442 193 E HA -0.005 4.343 4.350 -0.003 0.000 0.262 193 E C 0.922 177.531 176.600 0.014 0.000 1.004 193 E CA 0.645 57.029 56.400 -0.026 0.000 0.928 193 E CB 1.092 30.823 29.700 0.052 0.000 0.937 193 E HN 0.731 nan 8.360 nan 0.000 0.446 194 S N 1.687 117.372 115.700 -0.024 0.000 2.356 194 S HA -0.243 4.225 4.470 -0.003 0.000 0.223 194 S C 2.056 176.712 174.600 0.094 0.000 1.032 194 S CA 1.760 59.963 58.200 0.005 0.000 1.005 194 S CB -0.840 62.326 63.200 -0.056 0.000 0.867 194 S HN 0.748 nan 8.310 nan 0.000 0.449 195 T N -0.110 114.511 114.554 0.110 0.000 2.737 195 T HA -0.127 4.221 4.350 -0.003 0.000 0.269 195 T C 1.780 176.788 174.700 0.513 0.000 1.040 195 T CA 1.635 63.884 62.100 0.248 0.000 1.142 195 T CB -0.599 68.475 68.868 0.342 0.000 0.861 195 T HN 0.428 nan 8.240 nan 0.000 0.456 196 M N 0.921 120.751 119.600 0.384 0.000 2.334 196 M HA 0.115 4.593 4.480 -0.003 0.000 0.266 196 M C 2.242 178.745 176.300 0.338 0.000 1.082 196 M CA 1.018 56.551 55.300 0.387 0.000 1.141 196 M CB -0.160 32.610 32.600 0.283 0.000 1.380 196 M HN 0.188 nan 8.290 nan 0.000 0.440 197 N N 0.894 119.740 118.700 0.243 0.000 2.171 197 N HA -0.190 4.548 4.740 -0.003 0.000 0.184 197 N C 1.363 177.000 175.510 0.211 0.000 1.021 197 N CA 1.886 55.048 53.050 0.187 0.000 0.854 197 N CB -0.149 38.404 38.487 0.110 0.000 0.994 197 N HN 0.630 nan 8.380 nan 0.000 0.426 198 E N -1.603 118.752 120.200 0.258 0.000 2.358 198 E HA -0.175 4.173 4.350 -0.003 0.000 0.195 198 E C 1.550 178.382 176.600 0.387 0.000 1.010 198 E CA 0.493 57.065 56.400 0.287 0.000 0.856 198 E CB -0.492 29.364 29.700 0.260 0.000 0.795 198 E HN 0.477 nan 8.360 nan 0.000 0.504 199 Y N 2.004 122.499 120.300 0.326 0.000 2.206 199 Y HA -0.030 4.518 4.550 -0.003 0.000 0.292 199 Y C 2.017 177.929 175.900 0.021 0.000 1.123 199 Y CA 0.882 59.044 58.100 0.104 0.000 1.142 199 Y CB 0.020 38.452 38.460 -0.045 0.000 1.006 199 Y HN -0.077 nan 8.280 nan 0.000 0.518 200 I N 0.894 121.449 120.570 -0.025 0.000 2.394 200 I HA -0.240 3.928 4.170 -0.003 0.000 0.251 200 I C 2.308 178.384 176.117 -0.069 0.000 1.136 200 I CA 1.500 62.732 61.300 -0.113 0.000 1.425 200 I CB -1.331 36.702 38.000 0.056 0.000 1.079 200 I HN 0.406 nan 8.210 nan 0.000 0.425 201 E N 0.707 120.923 120.200 0.027 0.000 2.265 201 E HA -0.217 4.131 4.350 -0.003 0.000 0.196 201 E C 1.323 177.942 176.600 0.032 0.000 0.996 201 E CA 0.856 57.291 56.400 0.058 0.000 0.832 201 E CB 0.260 30.034 29.700 0.122 0.000 0.756 201 E HN 0.422 nan 8.360 nan 0.000 0.491 202 Q N 0.269 120.051 119.800 -0.029 0.000 2.246 202 Q HA 0.124 4.462 4.340 -0.003 0.000 0.202 202 Q C -0.331 175.595 176.000 -0.124 0.000 0.883 202 Q CA 0.178 55.958 55.803 -0.038 0.000 0.952 202 Q CB 0.719 29.432 28.738 -0.043 0.000 1.078 202 Q HN 0.030 nan 8.270 nan 0.000 0.493 203 R N 1.510 121.918 120.500 -0.153 0.000 2.494 203 R HA 0.282 4.620 4.340 -0.003 0.000 0.305 203 R C 0.198 176.456 176.300 -0.071 0.000 0.959 203 R CA -0.475 55.533 56.100 -0.153 0.000 0.864 203 R CB 1.630 31.782 30.300 -0.246 0.000 1.159 203 R HN 0.147 nan 8.270 nan 0.000 0.446 204 K N 2.828 123.200 120.400 -0.047 0.000 2.286 204 K HA 0.157 4.475 4.320 -0.003 0.000 0.256 204 K C -1.367 175.223 176.600 -0.017 0.000 0.999 204 K CA -0.914 55.361 56.287 -0.020 0.000 0.908 204 K CB 0.326 32.819 32.500 -0.012 0.000 0.981 204 K HN 0.219 nan 8.250 nan 0.000 0.500 205 P HA -0.050 nan 4.420 nan 0.000 0.236 205 P C -0.461 176.843 177.300 0.008 0.000 1.172 205 P CA 0.129 63.231 63.100 0.004 0.000 0.759 205 P CB -0.615 31.090 31.700 0.009 0.000 0.843 206 c N 0.578 119.181 118.600 0.005 0.000 4.350 206 c HA -0.131 4.437 4.570 -0.003 0.000 0.302 206 c C 1.037 175.141 174.090 0.023 0.000 1.390 206 c CA 0.926 57.263 56.329 0.013 0.000 2.016 206 c CB -3.094 39.425 42.510 0.015 0.000 1.271 206 c HN 0.528 nan 8.230 nan 0.000 0.760 207 D N -0.523 119.893 120.400 0.026 0.000 2.398 207 D HA 0.224 4.862 4.640 -0.003 0.000 0.210 207 D C 0.693 177.019 176.300 0.043 0.000 1.094 207 D CA 0.777 54.796 54.000 0.033 0.000 0.839 207 D CB 0.079 40.898 40.800 0.031 0.000 0.963 207 D HN 0.695 nan 8.370 nan 0.000 0.506 208 T N -1.915 112.667 114.554 0.047 0.000 2.940 208 T HA 0.750 5.098 4.350 -0.003 0.000 0.288 208 T C -0.098 174.638 174.700 0.061 0.000 1.045 208 T CA -0.956 61.181 62.100 0.061 0.000 1.018 208 T CB 2.122 71.036 68.868 0.076 0.000 1.151 208 T HN 0.272 nan 8.240 nan 0.000 0.529 209 M N -0.743 118.898 119.600 0.067 0.000 2.755 209 M HA 0.540 5.018 4.480 -0.003 0.000 0.276 209 M C -1.754 174.584 176.300 0.064 0.000 1.129 209 M CA -1.101 54.239 55.300 0.068 0.000 0.832 209 M CB 1.925 34.559 32.600 0.056 0.000 1.700 209 M HN 0.734 nan 8.290 nan 0.000 0.518 210 K N 1.947 122.387 120.400 0.067 0.000 2.174 210 K HA 0.744 5.062 4.320 -0.003 0.000 0.275 210 K C -1.164 175.456 176.600 0.033 0.000 1.015 210 K CA -0.657 55.661 56.287 0.051 0.000 0.933 210 K CB 1.431 33.967 32.500 0.060 0.000 1.025 210 K HN 0.717 nan 8.250 nan 0.000 0.463 211 V N 0.337 120.262 119.914 0.017 0.000 2.789 211 V HA 0.839 4.957 4.120 -0.003 0.000 0.311 211 V C 0.171 176.265 176.094 0.001 0.000 1.073 211 V CA -0.070 62.235 62.300 0.008 0.000 0.921 211 V CB 0.633 32.456 31.823 0.001 0.000 1.009 211 V HN 1.110 nan 8.190 nan 0.000 0.426 212 G N 2.300 111.100 108.800 -0.000 0.000 2.804 212 G HA2 0.300 4.258 3.960 -0.003 0.000 0.230 212 G HA3 0.300 4.258 3.960 -0.003 0.000 0.230 212 G C 0.262 175.161 174.900 -0.002 0.000 1.386 212 G CA 0.018 45.117 45.100 -0.001 0.000 0.875 212 G HN 2.150 nan 8.290 nan 0.000 0.557 213 G N -0.535 108.264 108.800 -0.000 0.000 2.477 213 G HA2 0.543 4.501 3.960 -0.003 0.000 0.304 213 G HA3 0.543 4.501 3.960 -0.003 0.000 0.304 213 G C 0.137 175.029 174.900 -0.014 0.000 1.175 213 G CA -0.145 44.950 45.100 -0.009 0.000 0.907 213 G HN 0.868 nan 8.290 nan 0.000 0.509 214 N N -0.085 118.589 118.700 -0.043 0.000 2.441 214 N HA 0.011 4.749 4.740 -0.003 0.000 0.251 214 N C 1.492 176.958 175.510 -0.074 0.000 1.242 214 N CA -0.245 52.754 53.050 -0.085 0.000 0.898 214 N CB 1.369 39.778 38.487 -0.129 0.000 1.100 214 N HN 0.326 nan 8.380 nan 0.000 0.443 215 L N -0.457 120.677 121.223 -0.149 0.000 2.478 215 L HA 0.020 4.358 4.340 -0.003 0.000 0.223 215 L C 0.726 177.446 176.870 -0.249 0.000 1.140 215 L CA 0.713 55.467 54.840 -0.144 0.000 0.842 215 L CB -0.524 41.288 42.059 -0.412 0.000 0.953 215 L HN 0.641 nan 8.230 nan 0.000 0.452 216 D N -1.980 118.218 120.400 -0.337 0.000 2.768 216 D HA 0.225 4.863 4.640 -0.003 0.000 0.327 216 D C -1.097 175.062 176.300 -0.235 0.000 1.302 216 D CA -0.444 53.383 54.000 -0.287 0.000 0.897 216 D CB 1.768 42.253 40.800 -0.525 0.000 1.420 216 D HN -0.252 nan 8.370 nan 0.000 0.494 217 S N -0.620 114.962 115.700 -0.197 0.000 2.647 217 S HA 0.561 5.029 4.470 -0.003 0.000 0.300 217 S C -0.458 174.013 174.600 -0.216 0.000 1.129 217 S CA -0.829 57.256 58.200 -0.191 0.000 1.029 217 S CB 1.854 64.971 63.200 -0.138 0.000 1.007 217 S HN 0.361 nan 8.310 nan 0.000 0.484 218 K N 0.800 121.037 120.400 -0.271 0.000 2.208 218 K HA 0.895 5.213 4.320 -0.003 0.000 0.241 218 K C -0.438 175.933 176.600 -0.383 0.000 1.087 218 K CA -1.300 54.801 56.287 -0.310 0.000 0.883 218 K CB 1.841 34.137 32.500 -0.340 0.000 1.360 218 K HN 0.700 nan 8.250 nan 0.000 0.496 219 G N 0.598 109.121 108.800 -0.462 0.000 2.717 219 G HA2 0.372 4.330 3.960 -0.003 0.000 0.300 219 G HA3 0.372 4.330 3.960 -0.003 0.000 0.300 219 G C -1.861 172.705 174.900 -0.558 0.000 1.424 219 G CA -0.629 44.148 45.100 -0.538 0.000 1.033 219 G HN 0.218 nan 8.290 nan 0.000 0.577 220 Y N 0.482 120.446 120.300 -0.560 0.000 2.326 220 Y HA 0.656 5.204 4.550 -0.003 0.000 0.333 220 Y C 1.105 176.515 175.900 -0.815 0.000 1.240 220 Y CA -0.102 57.573 58.100 -0.709 0.000 1.365 220 Y CB 1.824 39.717 38.460 -0.946 0.000 1.289 220 Y HN 0.759 nan 8.280 nan 0.000 0.548 221 G N 1.563 110.271 108.800 -0.154 0.000 2.733 221 G HA2 0.564 4.522 3.960 -0.003 0.000 0.297 221 G HA3 0.564 4.522 3.960 -0.003 0.000 0.297 221 G C -1.427 173.829 174.900 0.593 0.000 1.422 221 G CA -0.985 44.234 45.100 0.198 0.000 0.942 221 G HN 0.556 nan 8.290 nan 0.000 0.510 222 I N 1.115 122.034 120.570 0.581 0.000 2.588 222 I HA 0.418 4.586 4.170 -0.003 0.000 0.283 222 I C 0.823 177.101 176.117 0.268 0.000 1.119 222 I CA -0.093 61.425 61.300 0.363 0.000 1.419 222 I CB 1.435 39.557 38.000 0.202 0.000 1.394 222 I HN 0.544 nan 8.210 nan 0.000 0.562 223 A N 4.677 127.555 122.820 0.098 0.000 2.350 223 A HA 0.820 5.138 4.320 -0.003 0.000 0.324 223 A C -0.215 177.269 177.584 -0.166 0.000 1.118 223 A CA -0.446 51.488 52.037 -0.171 0.000 0.783 223 A CB 1.385 20.150 19.000 -0.392 0.000 1.236 223 A HN 0.737 nan 8.150 nan 0.000 0.457 224 T N -0.410 114.016 114.554 -0.214 0.000 2.906 224 T HA 0.736 5.084 4.350 -0.003 0.000 0.295 224 T C -3.190 171.383 174.700 -0.211 0.000 1.075 224 T CA -2.245 59.752 62.100 -0.171 0.000 1.005 224 T CB 1.502 70.301 68.868 -0.116 0.000 1.136 224 T HN 0.267 nan 8.240 nan 0.000 0.498 225 P HA 0.110 nan 4.420 nan 0.000 0.264 225 P C -0.280 176.916 177.300 -0.174 0.000 1.193 225 P CA -0.242 62.745 63.100 -0.189 0.000 0.763 225 P CB 0.295 31.909 31.700 -0.145 0.000 0.810 226 K N 3.350 123.631 120.400 -0.199 0.000 2.405 226 K HA 0.080 4.398 4.320 -0.003 0.000 0.273 226 K C 1.087 177.620 176.600 -0.112 0.000 1.116 226 K CA 1.127 57.318 56.287 -0.160 0.000 1.155 226 K CB -1.096 31.303 32.500 -0.169 0.000 0.858 226 K HN 0.790 nan 8.250 nan 0.000 0.477 227 G N 2.132 110.879 108.800 -0.088 0.000 2.195 227 G HA2 -0.266 3.692 3.960 -0.003 0.000 0.224 227 G HA3 -0.266 3.692 3.960 -0.003 0.000 0.224 227 G C 0.045 174.909 174.900 -0.059 0.000 0.990 227 G CA 0.114 45.175 45.100 -0.064 0.000 0.639 227 G HN 0.716 nan 8.290 nan 0.000 0.514 228 S N 1.019 116.676 115.700 -0.073 0.000 2.516 228 S HA 0.464 4.932 4.470 -0.003 0.000 0.282 228 S C 1.980 176.550 174.600 -0.049 0.000 1.286 228 S CA 0.946 59.106 58.200 -0.068 0.000 1.066 228 S CB 0.860 64.007 63.200 -0.088 0.000 0.884 228 S HN 1.438 nan 8.310 nan 0.000 0.491 229 S N 5.313 120.990 115.700 -0.039 0.000 2.399 229 S HA -0.141 4.327 4.470 -0.003 0.000 0.231 229 S C 1.744 176.335 174.600 -0.015 0.000 1.022 229 S CA 0.938 59.125 58.200 -0.022 0.000 0.983 229 S CB -0.569 62.621 63.200 -0.016 0.000 0.803 229 S HN 0.707 nan 8.310 nan 0.000 0.480 230 L N 2.721 123.924 121.223 -0.032 0.000 2.265 230 L HA 0.161 4.499 4.340 -0.003 0.000 0.215 230 L C 2.263 179.131 176.870 -0.004 0.000 1.117 230 L CA 1.471 56.295 54.840 -0.026 0.000 0.782 230 L CB -1.242 40.760 42.059 -0.094 0.000 0.914 230 L HN 0.378 nan 8.230 nan 0.000 0.441 231 G N -0.535 108.253 108.800 -0.019 0.000 2.418 231 G HA2 -0.390 3.568 3.960 -0.003 0.000 0.217 231 G HA3 -0.390 3.568 3.960 -0.003 0.000 0.217 231 G C 1.467 176.379 174.900 0.019 0.000 1.158 231 G CA 0.858 45.954 45.100 -0.007 0.000 0.771 231 G HN 0.537 nan 8.290 nan 0.000 0.545 232 N N 1.157 119.868 118.700 0.017 0.000 2.084 232 N HA -0.025 4.713 4.740 -0.003 0.000 0.190 232 N C 2.351 177.886 175.510 0.040 0.000 1.030 232 N CA 1.896 54.962 53.050 0.026 0.000 0.849 232 N CB -0.426 38.073 38.487 0.020 0.000 1.012 232 N HN 0.234 nan 8.380 nan 0.000 0.423 233 A N -0.203 122.648 122.820 0.050 0.000 1.972 233 A HA -0.038 4.280 4.320 -0.003 0.000 0.219 233 A C 2.359 179.990 177.584 0.079 0.000 1.169 233 A CA 1.481 53.560 52.037 0.070 0.000 0.635 233 A CB -0.716 18.340 19.000 0.093 0.000 0.810 233 A HN 0.211 nan 8.150 nan 0.000 0.446 234 V N 0.587 120.551 119.914 0.082 0.000 2.453 234 V HA -0.212 3.906 4.120 -0.003 0.000 0.247 234 V C 2.379 178.509 176.094 0.060 0.000 1.048 234 V CA 2.116 64.464 62.300 0.081 0.000 1.049 234 V CB -1.048 30.826 31.823 0.084 0.000 0.672 234 V HN 0.755 nan 8.190 nan 0.000 0.457 235 N N 0.666 119.402 118.700 0.060 0.000 2.058 235 N HA -0.158 4.580 4.740 -0.003 0.000 0.191 235 N C 1.702 177.240 175.510 0.047 0.000 1.037 235 N CA 1.732 54.819 53.050 0.062 0.000 0.848 235 N CB -0.323 38.197 38.487 0.056 0.000 1.021 235 N HN 0.418 nan 8.380 nan 0.000 0.422 236 L N -0.234 121.013 121.223 0.040 0.000 2.127 236 L HA -0.124 4.214 4.340 -0.003 0.000 0.211 236 L C 2.471 179.351 176.870 0.017 0.000 1.089 236 L CA 1.144 56.003 54.840 0.033 0.000 0.757 236 L CB -0.721 41.362 42.059 0.039 0.000 0.899 236 L HN 0.272 nan 8.230 nan 0.000 0.434 237 A N 0.013 122.838 122.820 0.008 0.000 1.858 237 A HA -0.159 4.159 4.320 -0.003 0.000 0.216 237 A C 2.366 179.891 177.584 -0.097 0.000 1.190 237 A CA 1.900 53.899 52.037 -0.064 0.000 0.617 237 A CB -0.893 18.075 19.000 -0.053 0.000 0.827 237 A HN 0.160 nan 8.150 nan 0.000 0.443 238 V N 0.335 120.235 119.914 -0.024 0.000 2.252 238 V HA -0.313 3.805 4.120 -0.003 0.000 0.249 238 V C 2.610 178.715 176.094 0.017 0.000 1.056 238 V CA 2.190 64.500 62.300 0.017 0.000 1.022 238 V CB -0.912 30.973 31.823 0.104 0.000 0.641 238 V HN 0.584 nan 8.190 nan 0.000 0.445 239 L N -0.226 121.011 121.223 0.024 0.000 2.042 239 L HA -0.264 4.074 4.340 -0.003 0.000 0.210 239 L C 2.577 179.450 176.870 0.004 0.000 1.076 239 L CA 2.290 57.143 54.840 0.022 0.000 0.749 239 L CB -0.653 41.420 42.059 0.024 0.000 0.893 239 L HN 0.366 nan 8.230 nan 0.000 0.432 240 K N 0.713 121.103 120.400 -0.018 0.000 2.057 240 K HA -0.131 4.187 4.320 -0.003 0.000 0.206 240 K C 2.101 178.668 176.600 -0.055 0.000 1.050 240 K CA 1.103 57.376 56.287 -0.023 0.000 0.935 240 K CB -0.088 32.404 32.500 -0.013 0.000 0.715 240 K HN 0.181 nan 8.250 nan 0.000 0.439 241 L N 0.885 122.035 121.223 -0.121 0.000 2.083 241 L HA -0.170 4.168 4.340 -0.003 0.000 0.209 241 L C 2.489 179.344 176.870 -0.025 0.000 1.083 241 L CA 1.626 56.395 54.840 -0.119 0.000 0.752 241 L CB -0.691 41.268 42.059 -0.166 0.000 0.899 241 L HN 0.459 nan 8.230 nan 0.000 0.433 242 N N 0.046 118.750 118.700 0.005 0.000 2.106 242 N HA -0.196 4.542 4.740 -0.003 0.000 0.188 242 N C 1.774 177.300 175.510 0.027 0.000 1.029 242 N CA 1.001 54.074 53.050 0.037 0.000 0.848 242 N CB 0.149 38.666 38.487 0.051 0.000 1.007 242 N HN 0.353 nan 8.380 nan 0.000 0.423 243 E N 0.288 120.499 120.200 0.018 0.000 2.110 243 E HA -0.185 4.163 4.350 -0.003 0.000 0.193 243 E C 1.745 178.357 176.600 0.020 0.000 0.988 243 E CA 0.894 57.305 56.400 0.018 0.000 0.804 243 E CB 0.025 29.735 29.700 0.017 0.000 0.745 243 E HN 0.531 nan 8.360 nan 0.000 0.458 244 Q N -0.717 119.095 119.800 0.019 0.000 2.488 244 Q HA -0.005 4.333 4.340 -0.003 0.000 0.211 244 Q C 1.124 177.140 176.000 0.027 0.000 0.967 244 Q CA 0.596 56.415 55.803 0.026 0.000 0.926 244 Q CB 0.498 29.256 28.738 0.033 0.000 0.992 244 Q HN 0.426 nan 8.270 nan 0.000 0.506 245 G N 1.004 109.821 108.800 0.028 0.000 2.157 245 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.248 245 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.248 245 G C 0.537 175.463 174.900 0.044 0.000 0.979 245 G CA 0.346 45.467 45.100 0.036 0.000 0.650 245 G HN 0.353 nan 8.290 nan 0.000 0.529 246 L N 0.560 121.803 121.223 0.033 0.000 2.093 246 L HA 0.266 4.604 4.340 -0.003 0.000 0.208 246 L C 2.648 179.548 176.870 0.050 0.000 1.085 246 L CA 2.306 57.164 54.840 0.029 0.000 0.755 246 L CB -0.426 41.630 42.059 -0.004 0.000 0.904 246 L HN 0.390 nan 8.230 nan 0.000 0.435 247 L N -0.695 120.570 121.223 0.069 0.000 2.141 247 L HA -0.172 4.166 4.340 -0.003 0.000 0.209 247 L C 2.052 179.046 176.870 0.206 0.000 1.094 247 L CA 1.152 56.080 54.840 0.147 0.000 0.763 247 L CB -0.839 41.330 42.059 0.183 0.000 0.908 247 L HN 0.312 nan 8.230 nan 0.000 0.437 248 D N 0.017 120.501 120.400 0.140 0.000 2.183 248 D HA -0.155 4.483 4.640 -0.003 0.000 0.203 248 D C 2.079 178.475 176.300 0.159 0.000 0.969 248 D CA 0.875 54.956 54.000 0.135 0.000 0.842 248 D CB 0.123 40.974 40.800 0.085 0.000 0.957 248 D HN 0.282 nan 8.370 nan 0.000 0.484 249 K N 0.875 121.354 120.400 0.133 0.000 2.057 249 K HA -0.036 4.282 4.320 -0.003 0.000 0.206 249 K C 2.221 178.926 176.600 0.175 0.000 1.050 249 K CA 0.509 56.871 56.287 0.124 0.000 0.935 249 K CB 0.003 32.549 32.500 0.077 0.000 0.715 249 K HN 0.074 nan 8.250 nan 0.000 0.439 250 L N 0.781 122.128 121.223 0.207 0.000 2.141 250 L HA -0.137 4.201 4.340 -0.003 0.000 0.209 250 L C 2.487 179.739 176.870 0.637 0.000 1.094 250 L CA 0.863 55.893 54.840 0.318 0.000 0.763 250 L CB -0.354 41.726 42.059 0.034 0.000 0.908 250 L HN 0.146 nan 8.230 nan 0.000 0.437 251 K N 1.187 121.920 120.400 0.555 0.000 2.001 251 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 251 K C 1.826 178.719 176.600 0.489 0.000 1.048 251 K CA 1.760 58.326 56.287 0.466 0.000 0.932 251 K CB -0.328 32.269 32.500 0.160 0.000 0.715 251 K HN 0.082 nan 8.250 nan 0.000 0.437 252 N N 0.495 119.432 118.700 0.394 0.000 2.289 252 N HA -0.170 4.568 4.740 -0.003 0.000 0.184 252 N C 1.559 177.263 175.510 0.322 0.000 1.016 252 N CA 1.398 54.712 53.050 0.439 0.000 0.872 252 N CB -0.029 38.628 38.487 0.283 0.000 0.973 252 N HN 0.326 nan 8.380 nan 0.000 0.433 253 K N -0.805 119.728 120.400 0.222 0.000 2.001 253 K HA -0.119 4.199 4.320 -0.003 0.000 0.208 253 K C 1.176 177.707 176.600 -0.114 0.000 1.048 253 K CA 1.454 57.726 56.287 -0.024 0.000 0.932 253 K CB -0.285 32.104 32.500 -0.184 0.000 0.715 253 K HN 0.277 nan 8.250 nan 0.000 0.437 254 W N -0.974 120.468 121.300 0.236 0.000 3.139 254 W HA 0.066 4.725 4.660 -0.003 0.000 0.260 254 W C 1.721 178.210 176.519 -0.050 0.000 1.312 254 W CA -0.626 56.761 57.345 0.071 0.000 1.606 254 W CB 0.154 29.600 29.460 -0.024 0.000 1.118 254 W HN 0.237 nan 8.180 nan 0.000 0.675 255 W N -2.453 118.886 121.300 0.065 0.000 2.798 255 W HA 0.027 4.684 4.660 -0.004 0.000 0.260 255 W C 1.162 177.393 176.519 -0.481 0.000 1.165 255 W CA 0.683 57.885 57.345 -0.239 0.000 1.501 255 W CB -0.411 28.703 29.460 -0.577 0.000 1.023 255 W HN -0.078 nan 8.180 nan 0.000 0.615 256 Y N -0.009 120.488 120.300 0.327 0.000 2.594 256 Y HA 0.045 4.593 4.550 -0.003 0.000 0.283 256 Y C 2.087 178.046 175.900 0.097 0.000 1.140 256 Y CA 0.206 58.415 58.100 0.182 0.000 1.261 256 Y CB -0.983 37.572 38.460 0.159 0.000 1.358 256 Y HN -0.295 nan 8.280 nan 0.000 0.513 257 D N 1.205 121.730 120.400 0.208 0.000 2.116 257 D HA -0.164 4.474 4.640 -0.003 0.000 0.193 257 D C 1.069 177.390 176.300 0.036 0.000 0.998 257 D CA 1.576 55.629 54.000 0.087 0.000 0.836 257 D CB -0.274 40.536 40.800 0.016 0.000 0.951 257 D HN 0.327 nan 8.370 nan 0.000 0.449 258 K N 0.936 121.340 120.400 0.007 0.000 2.546 258 K HA 0.195 4.513 4.320 -0.003 0.000 0.198 258 K C 1.132 177.739 176.600 0.012 0.000 1.028 258 K CA -0.290 55.989 56.287 -0.012 0.000 1.150 258 K CB 0.371 32.850 32.500 -0.035 0.000 0.876 258 K HN 0.018 nan 8.250 nan 0.000 0.508 259 G N 1.156 109.984 108.800 0.046 0.000 0.000 259 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.000 259 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.000 259 G C 0.174 175.086 174.900 0.020 0.000 0.000 259 G CA -0.166 44.960 45.100 0.043 0.000 0.000 259 G HN 0.298 nan 8.290 nan 0.000 0.000 260 E N -2.118 118.090 120.200 0.014 0.000 2.679 260 E HA 0.138 4.486 4.350 -0.003 0.000 0.221 260 E C -0.118 176.493 176.600 0.018 0.000 0.928 260 E CA -0.275 56.129 56.400 0.006 0.000 1.296 260 E CB 0.837 30.526 29.700 -0.019 0.000 1.235 260 E HN 0.421 nan 8.360 nan 0.000 0.622 261 c N 0.000 118.621 118.600 0.035 0.000 2.653 261 c HA 0.000 4.568 4.570 -0.003 0.000 0.325 261 c CA 0.000 56.353 56.329 0.041 0.000 1.963 261 c CB 0.000 42.535 42.510 0.043 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568