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 2h63_1_B DATA FIRST_RESID 7 DATA SEQUENCE RKFGVVVVGV GRAGSVRMRD LRNPHPSSAF LNLIGFVSRR ELGSIDGVQQ DATA SEQUENCE ISLEDALSSQ EVEVAYICSE SSSHEDYIRQ FLNAGKHVLV EYPMTLSLAA DATA SEQUENCE AQELWELAEQ KGKVLHEEHV ELLMEEFAFL KKEVVGKDLL KGSLLFTAGP DATA SEQUENCE LEEERFGFPA FSGISRLTWL VSLFGELSLV SATLEEXXXX XXMKMTVCLE DATA SEQUENCE TEKKSPLSWI EEKGPGLKRN RYLSFHFKSG SLENVPNVGV NKNIFLKDQN DATA SEQUENCE IFVQKLLGQF SEKELAAEKK RILHCLGLAE EIQKY 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.241 176.300 -0.099 0.000 0.893 7 R CA 0.000 56.048 56.100 -0.087 0.000 0.921 7 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 8 K N 0.837 121.187 120.400 -0.083 0.000 2.159 8 K HA 0.512 4.829 4.320 -0.006 0.000 0.266 8 K C -0.557 176.032 176.600 -0.019 0.000 0.975 8 K CA -0.735 55.552 56.287 0.001 0.000 0.865 8 K CB 1.303 33.818 32.500 0.025 0.000 1.087 8 K HN -0.074 nan 8.250 nan 0.000 0.446 9 F N 0.865 120.871 119.950 0.094 0.000 2.495 9 F HA 0.130 4.652 4.527 -0.008 0.000 0.365 9 F C 1.535 177.378 175.800 0.071 0.000 1.090 9 F CA 0.049 58.105 58.000 0.095 0.000 1.235 9 F CB 0.636 39.707 39.000 0.117 0.000 1.119 9 F HN 0.569 nan 8.300 nan 0.000 0.562 10 G N 2.892 111.827 108.800 0.225 0.000 2.361 10 G HA2 0.447 4.403 3.960 -0.006 0.000 0.260 10 G HA3 0.447 4.403 3.960 -0.006 0.000 0.260 10 G C -0.922 174.054 174.900 0.127 0.000 1.261 10 G CA -0.394 44.787 45.100 0.136 0.000 0.897 10 G HN 0.495 nan 8.290 nan 0.000 0.499 11 V N 2.691 122.626 119.914 0.035 0.000 2.628 11 V HA 0.629 4.745 4.120 -0.006 0.000 0.306 11 V C -0.175 175.856 176.094 -0.105 0.000 1.045 11 V CA -0.948 61.306 62.300 -0.077 0.000 0.905 11 V CB 1.689 33.361 31.823 -0.252 0.000 0.997 11 V HN 0.557 nan 8.190 nan 0.000 0.436 12 V N 4.476 124.309 119.914 -0.135 0.000 2.735 12 V HA 0.626 4.742 4.120 -0.006 0.000 0.310 12 V C -0.784 175.204 176.094 -0.177 0.000 1.061 12 V CA -0.412 61.823 62.300 -0.109 0.000 0.913 12 V CB 2.509 34.314 31.823 -0.029 0.000 1.005 12 V HN 0.662 nan 8.190 nan 0.000 0.428 13 V N 6.822 126.678 119.914 -0.098 0.000 2.347 13 V HA 0.423 4.539 4.120 -0.006 0.000 0.280 13 V C -0.154 175.916 176.094 -0.040 0.000 1.021 13 V CA -0.513 61.744 62.300 -0.070 0.000 0.847 13 V CB 1.568 33.366 31.823 -0.042 0.000 0.990 13 V HN 0.607 nan 8.190 nan 0.000 0.444 14 V N 4.395 124.226 119.914 -0.140 0.000 2.350 14 V HA 0.803 4.919 4.120 -0.006 0.000 0.276 14 V C 0.667 176.664 176.094 -0.163 0.000 1.028 14 V CA 0.322 62.500 62.300 -0.203 0.000 0.860 14 V CB 0.824 32.366 31.823 -0.467 0.000 0.990 14 V HN 1.240 nan 8.190 nan 0.000 0.453 15 G N 3.900 112.663 108.800 -0.063 0.000 3.269 15 G HA2 -0.104 3.852 3.960 -0.006 0.000 0.668 15 G HA3 -0.104 3.852 3.960 -0.006 0.000 0.668 15 G C -0.692 174.187 174.900 -0.035 0.000 1.100 15 G CA -0.525 44.565 45.100 -0.016 0.000 0.940 15 G HN 0.775 nan 8.290 nan 0.000 0.438 16 V N 3.473 123.354 119.914 -0.056 0.000 2.125 16 V HA 0.607 4.723 4.120 -0.006 0.000 0.263 16 V C 1.418 177.458 176.094 -0.090 0.000 1.365 16 V CA 0.781 63.002 62.300 -0.131 0.000 1.276 16 V CB 0.031 31.692 31.823 -0.271 0.000 1.350 16 V HN 1.151 nan 8.190 nan 0.000 0.487 17 G N 1.841 110.609 108.800 -0.053 0.000 2.890 17 G HA2 0.362 4.319 3.960 -0.006 0.000 0.189 17 G HA3 0.362 4.319 3.960 -0.006 0.000 0.189 17 G C 0.760 175.625 174.900 -0.058 0.000 1.342 17 G CA -0.585 44.499 45.100 -0.027 0.000 1.026 17 G HN 0.367 nan 8.290 nan 0.000 0.579 18 R N -0.469 120.008 120.500 -0.039 0.000 2.082 18 R HA -0.101 4.235 4.340 -0.006 0.000 0.234 18 R C 2.940 179.144 176.300 -0.160 0.000 1.136 18 R CA 1.747 57.800 56.100 -0.078 0.000 0.935 18 R CB -0.739 29.535 30.300 -0.043 0.000 0.842 18 R HN 0.439 nan 8.270 nan 0.000 0.430 19 A N 0.866 123.604 122.820 -0.136 0.000 1.873 19 A HA -0.161 4.155 4.320 -0.006 0.000 0.218 19 A C 2.466 179.901 177.584 -0.249 0.000 1.193 19 A CA 2.048 53.940 52.037 -0.242 0.000 0.629 19 A CB -1.483 17.488 19.000 -0.047 0.000 0.826 19 A HN 0.530 nan 8.150 nan 0.000 0.447 20 G N -1.246 107.474 108.800 -0.134 0.000 2.422 20 G HA2 -0.135 3.822 3.960 -0.006 0.000 0.218 20 G HA3 -0.135 3.822 3.960 -0.006 0.000 0.218 20 G C 1.839 176.654 174.900 -0.141 0.000 1.146 20 G CA 1.336 46.369 45.100 -0.111 0.000 0.769 20 G HN 0.488 nan 8.290 nan 0.000 0.547 21 S N -0.311 115.293 115.700 -0.161 0.000 2.356 21 S HA -0.097 4.370 4.470 -0.006 0.000 0.223 21 S C 2.546 177.051 174.600 -0.158 0.000 1.032 21 S CA 1.094 59.203 58.200 -0.152 0.000 1.005 21 S CB -0.281 62.838 63.200 -0.135 0.000 0.867 21 S HN 0.171 nan 8.310 nan 0.000 0.449 22 V N 2.483 122.251 119.914 -0.243 0.000 2.332 22 V HA -0.190 3.926 4.120 -0.006 0.000 0.248 22 V C 2.612 178.595 176.094 -0.186 0.000 1.055 22 V CA 1.583 63.714 62.300 -0.281 0.000 1.038 22 V CB -0.595 30.870 31.823 -0.597 0.000 0.651 22 V HN 0.333 nan 8.190 nan 0.000 0.450 23 R N -0.572 119.828 120.500 -0.167 0.000 2.073 23 R HA -0.067 4.270 4.340 -0.006 0.000 0.234 23 R C 2.195 178.505 176.300 0.017 0.000 1.134 23 R CA 1.607 57.716 56.100 0.014 0.000 0.952 23 R CB -0.789 29.608 30.300 0.161 0.000 0.850 23 R HN 0.474 nan 8.270 nan 0.000 0.433 24 M N -0.172 119.407 119.600 -0.035 0.000 2.159 24 M HA -0.108 4.368 4.480 -0.006 0.000 0.263 24 M C 2.441 178.736 176.300 -0.008 0.000 1.063 24 M CA 1.378 56.658 55.300 -0.034 0.000 1.110 24 M CB -0.311 32.254 32.600 -0.058 0.000 1.374 24 M HN 0.065 nan 8.290 nan 0.000 0.411 25 R N 0.656 121.148 120.500 -0.014 0.000 2.081 25 R HA -0.173 4.163 4.340 -0.006 0.000 0.235 25 R C 1.322 177.665 176.300 0.072 0.000 1.131 25 R CA 1.963 58.072 56.100 0.015 0.000 0.960 25 R CB -0.147 30.151 30.300 -0.002 0.000 0.856 25 R HN 0.298 nan 8.270 nan 0.000 0.436 26 D N 0.518 120.966 120.400 0.081 0.000 2.178 26 D HA -0.112 4.524 4.640 -0.006 0.000 0.202 26 D C 1.998 178.411 176.300 0.189 0.000 0.974 26 D CA 0.838 54.926 54.000 0.148 0.000 0.841 26 D CB -0.122 40.726 40.800 0.081 0.000 0.953 26 D HN 0.251 nan 8.370 nan 0.000 0.478 27 L N 0.263 121.554 121.223 0.113 0.000 2.046 27 L HA -0.109 4.227 4.340 -0.006 0.000 0.208 27 L C 2.451 179.369 176.870 0.080 0.000 1.077 27 L CA 1.234 56.127 54.840 0.088 0.000 0.747 27 L CB -0.199 41.862 42.059 0.003 0.000 0.896 27 L HN -0.080 nan 8.230 nan 0.000 0.432 28 R N -0.610 119.926 120.500 0.059 0.000 2.193 28 R HA 0.004 4.340 4.340 -0.006 0.000 0.213 28 R C 0.334 176.652 176.300 0.030 0.000 1.055 28 R CA 0.120 56.242 56.100 0.036 0.000 0.995 28 R CB -0.188 30.126 30.300 0.023 0.000 0.893 28 R HN 0.340 nan 8.270 nan 0.000 0.459 29 N N 1.369 120.105 118.700 0.061 0.000 2.513 29 N HA 0.159 4.895 4.740 -0.006 0.000 0.274 29 N C -2.590 172.828 175.510 -0.153 0.000 1.189 29 N CA -1.846 51.189 53.050 -0.026 0.000 0.975 29 N CB 0.699 39.223 38.487 0.061 0.000 1.157 29 N HN -0.121 nan 8.380 nan 0.000 0.465 30 P HA 0.344 nan 4.420 nan 0.000 0.287 30 P C -1.177 175.793 177.300 -0.549 0.000 1.294 30 P CA 0.139 63.071 63.100 -0.281 0.000 0.776 30 P CB 0.412 32.009 31.700 -0.172 0.000 0.889 31 H N 1.919 121.023 119.070 0.057 0.000 3.017 31 H HA 0.292 4.844 4.556 -0.006 0.000 0.346 31 H C -1.887 173.500 175.328 0.098 0.000 1.286 31 H CA -1.558 54.535 56.048 0.075 0.000 1.120 31 H CB 0.987 30.802 29.762 0.089 0.000 1.860 31 H HN 0.093 nan 8.280 nan 0.000 0.542 32 P HA -0.146 nan 4.420 nan 0.000 0.215 32 P C 1.063 178.562 177.300 0.332 0.000 1.157 32 P CA 1.701 64.946 63.100 0.242 0.000 0.863 32 P CB 0.205 32.026 31.700 0.201 0.000 0.787 33 S N -0.141 115.726 115.700 0.278 0.000 2.365 33 S HA -0.174 4.292 4.470 -0.006 0.000 0.225 33 S C 2.091 176.895 174.600 0.339 0.000 1.039 33 S CA 1.906 60.273 58.200 0.278 0.000 1.033 33 S CB -1.433 61.879 63.200 0.187 0.000 0.887 33 S HN 0.147 nan 8.310 nan 0.000 0.447 34 S N 1.855 117.723 115.700 0.281 0.000 2.402 34 S HA 0.081 4.548 4.470 -0.006 0.000 0.229 34 S C 2.243 176.943 174.600 0.167 0.000 1.021 34 S CA 0.729 59.066 58.200 0.227 0.000 0.974 34 S CB -0.576 62.760 63.200 0.226 0.000 0.800 34 S HN 0.642 nan 8.310 nan 0.000 0.484 35 A N 0.505 123.400 122.820 0.125 0.000 2.084 35 A HA -0.082 4.234 4.320 -0.006 0.000 0.221 35 A C 1.547 179.000 177.584 -0.218 0.000 1.161 35 A CA 1.321 53.311 52.037 -0.078 0.000 0.653 35 A CB -0.703 18.188 19.000 -0.180 0.000 0.802 35 A HN 0.537 nan 8.150 nan 0.000 0.457 36 F N -1.049 118.969 119.950 0.113 0.000 2.749 36 F HA 0.363 4.886 4.527 -0.007 0.000 0.300 36 F C 0.665 176.605 175.800 0.233 0.000 1.103 36 F CA 0.041 58.139 58.000 0.164 0.000 1.342 36 F CB 0.112 39.221 39.000 0.182 0.000 1.098 36 F HN -0.006 nan 8.300 nan 0.000 0.586 37 L N -0.434 120.971 121.223 0.302 0.000 2.304 37 L HA 0.450 4.786 4.340 -0.006 0.000 0.268 37 L C -0.612 176.334 176.870 0.127 0.000 1.010 37 L CA -1.052 53.932 54.840 0.240 0.000 0.813 37 L CB 1.606 43.782 42.059 0.195 0.000 1.315 37 L HN -0.163 nan 8.230 nan 0.000 0.445 38 N N 1.385 120.142 118.700 0.096 0.000 2.571 38 N HA 0.250 4.986 4.740 -0.006 0.000 0.286 38 N C -1.651 173.868 175.510 0.015 0.000 1.138 38 N CA -0.505 52.573 53.050 0.046 0.000 0.859 38 N CB 1.183 39.697 38.487 0.044 0.000 1.414 38 N HN 0.362 nan 8.380 nan 0.000 0.529 39 L N 5.211 126.429 121.223 -0.008 0.000 2.325 39 L HA 0.454 4.790 4.340 -0.006 0.000 0.284 39 L C 0.436 177.299 176.870 -0.011 0.000 1.089 39 L CA 0.416 55.236 54.840 -0.034 0.000 0.836 39 L CB -0.085 41.954 42.059 -0.033 0.000 1.184 39 L HN 0.745 nan 8.230 nan 0.000 0.444 40 I N 3.766 124.327 120.570 -0.014 0.000 2.867 40 I HA 0.293 4.459 4.170 -0.006 0.000 0.265 40 I C 1.186 177.287 176.117 -0.026 0.000 1.162 40 I CA 0.688 61.981 61.300 -0.011 0.000 1.471 40 I CB -0.045 37.954 38.000 -0.002 0.000 1.123 40 I HN 0.772 nan 8.210 nan 0.000 0.440 41 G N 0.327 109.110 108.800 -0.028 0.000 2.430 41 G HA2 0.410 4.366 3.960 -0.006 0.000 0.300 41 G HA3 0.410 4.366 3.960 -0.006 0.000 0.300 41 G C -1.704 173.197 174.900 0.002 0.000 1.330 41 G CA -0.622 44.434 45.100 -0.073 0.000 0.813 41 G HN 0.044 nan 8.290 nan 0.000 0.487 42 F N -1.273 118.658 119.950 -0.032 0.000 2.620 42 F HA 0.888 5.412 4.527 -0.004 0.000 0.320 42 F C -0.795 174.994 175.800 -0.018 0.000 1.069 42 F CA -1.551 56.425 58.000 -0.041 0.000 0.953 42 F CB 2.043 41.016 39.000 -0.045 0.000 1.322 42 F HN 0.395 nan 8.300 nan 0.000 0.479 43 V N 1.611 121.666 119.914 0.235 0.000 2.487 43 V HA 0.686 4.802 4.120 -0.006 0.000 0.298 43 V C -0.680 175.544 176.094 0.217 0.000 1.028 43 V CA -0.447 61.944 62.300 0.152 0.000 0.860 43 V CB 1.134 33.010 31.823 0.088 0.000 0.991 43 V HN 1.004 nan 8.190 nan 0.000 0.427 44 S N 3.381 119.218 115.700 0.228 0.000 2.549 44 S HA 0.605 5.072 4.470 -0.006 0.000 0.280 44 S C 0.505 175.193 174.600 0.146 0.000 1.109 44 S CA -0.706 57.606 58.200 0.186 0.000 0.905 44 S CB 2.090 65.419 63.200 0.215 0.000 1.081 44 S HN 0.620 nan 8.310 nan 0.000 0.477 45 R N 1.511 122.088 120.500 0.128 0.000 2.193 45 R HA 0.162 4.498 4.340 -0.006 0.000 0.229 45 R C 0.571 176.919 176.300 0.080 0.000 1.110 45 R CA 1.245 57.407 56.100 0.104 0.000 0.988 45 R CB -0.184 30.172 30.300 0.093 0.000 0.871 45 R HN 0.556 nan 8.270 nan 0.000 0.458 46 R N 0.248 120.797 120.500 0.083 0.000 2.596 46 R HA 0.251 4.587 4.340 -0.006 0.000 0.267 46 R C -0.359 175.996 176.300 0.091 0.000 1.026 46 R CA -0.681 55.462 56.100 0.070 0.000 1.087 46 R CB 0.762 31.095 30.300 0.054 0.000 1.132 46 R HN -0.079 nan 8.270 nan 0.000 0.531 47 E N 2.265 122.509 120.200 0.075 0.000 1.986 47 E HA 0.063 4.409 4.350 -0.006 0.000 0.264 47 E C 0.099 176.756 176.600 0.095 0.000 1.023 47 E CA -0.020 56.430 56.400 0.083 0.000 0.834 47 E CB 0.967 30.699 29.700 0.053 0.000 1.111 47 E HN 0.410 nan 8.360 nan 0.000 0.417 48 L N 1.068 122.385 121.223 0.157 0.000 2.354 48 L HA 0.146 4.483 4.340 -0.006 0.000 0.212 48 L C 1.683 178.656 176.870 0.171 0.000 1.091 48 L CA 1.002 55.932 54.840 0.150 0.000 0.828 48 L CB -0.037 42.104 42.059 0.137 0.000 0.973 48 L HN 0.764 nan 8.230 nan 0.000 0.461 49 G N -0.882 108.038 108.800 0.200 0.000 5.353 49 G HA2 -0.286 3.670 3.960 -0.006 0.000 0.283 49 G HA3 -0.286 3.670 3.960 -0.006 0.000 0.283 49 G C 0.308 175.324 174.900 0.192 0.000 1.457 49 G CA 0.066 45.247 45.100 0.135 0.000 0.951 49 G HN 0.286 nan 8.290 nan 0.000 0.731 50 S N -0.402 115.443 115.700 0.242 0.000 2.605 50 S HA 0.597 5.063 4.470 -0.006 0.000 0.279 50 S C 0.656 175.366 174.600 0.184 0.000 1.166 50 S CA -0.115 58.239 58.200 0.257 0.000 0.975 50 S CB 1.884 65.158 63.200 0.123 0.000 1.111 50 S HN 0.515 nan 8.310 nan 0.000 0.465 51 I N 1.331 122.016 120.570 0.192 0.000 2.315 51 I HA 0.092 4.258 4.170 -0.006 0.000 0.233 51 I C 0.417 176.545 176.117 0.017 0.000 1.067 51 I CA 0.847 62.145 61.300 -0.004 0.000 1.376 51 I CB 0.226 38.101 38.000 -0.208 0.000 1.143 51 I HN 0.489 nan 8.210 nan 0.000 0.421 52 D N 0.414 120.835 120.400 0.035 0.000 2.795 52 D HA 0.284 4.920 4.640 -0.006 0.000 0.335 52 D C 0.647 176.970 176.300 0.039 0.000 1.262 52 D CA 0.417 54.433 54.000 0.025 0.000 0.885 52 D CB 0.812 41.617 40.800 0.007 0.000 1.047 52 D HN 0.479 nan 8.370 nan 0.000 0.500 53 G N 0.001 108.831 108.800 0.049 0.000 2.189 53 G HA2 -0.309 3.647 3.960 -0.006 0.000 0.267 53 G HA3 -0.309 3.647 3.960 -0.006 0.000 0.267 53 G C 0.593 175.530 174.900 0.061 0.000 0.975 53 G CA 0.333 45.460 45.100 0.045 0.000 0.644 53 G HN 0.395 nan 8.290 nan 0.000 0.537 54 V N 2.168 122.144 119.914 0.103 0.000 2.583 54 V HA 0.376 4.493 4.120 -0.006 0.000 0.287 54 V C 0.615 176.813 176.094 0.174 0.000 1.051 54 V CA -0.434 61.949 62.300 0.138 0.000 1.010 54 V CB 1.671 33.615 31.823 0.202 0.000 0.988 54 V HN 0.375 nan 8.190 nan 0.000 0.478 55 Q N 2.922 122.724 119.800 0.004 0.000 2.259 55 Q HA 0.292 4.629 4.340 -0.006 0.000 0.249 55 Q C -0.143 175.458 176.000 -0.665 0.000 0.914 55 Q CA -0.301 55.406 55.803 -0.160 0.000 0.904 55 Q CB 1.582 30.237 28.738 -0.138 0.000 1.213 55 Q HN 0.767 nan 8.270 nan 0.000 0.428 56 Q N 1.720 120.976 119.800 -0.905 0.000 2.364 56 Q HA 0.318 4.654 4.340 -0.006 0.000 0.267 56 Q C -0.966 174.686 176.000 -0.580 0.000 0.999 56 Q CA -0.021 55.004 55.803 -1.296 0.000 0.886 56 Q CB 0.541 28.945 28.738 -0.558 0.000 1.243 56 Q HN 0.548 nan 8.270 nan 0.000 0.415 57 I N 1.362 121.654 120.570 -0.464 0.000 2.802 57 I HA 0.382 4.548 4.170 -0.006 0.000 0.298 57 I C -1.055 174.998 176.117 -0.107 0.000 1.176 57 I CA -0.407 60.767 61.300 -0.210 0.000 1.025 57 I CB 2.278 40.181 38.000 -0.163 0.000 1.243 57 I HN 0.727 nan 8.210 nan 0.000 0.424 58 S N 6.158 121.825 115.700 -0.054 0.000 2.579 58 S HA 0.228 4.694 4.470 -0.006 0.000 0.275 58 S C 1.256 175.867 174.600 0.018 0.000 1.345 58 S CA -0.490 57.703 58.200 -0.011 0.000 1.031 58 S CB 0.883 64.077 63.200 -0.011 0.000 0.892 58 S HN 0.890 nan 8.310 nan 0.000 0.529 59 L N 1.318 122.569 121.223 0.047 0.000 1.990 59 L HA -0.224 4.112 4.340 -0.006 0.000 0.213 59 L C 3.190 180.053 176.870 -0.011 0.000 1.072 59 L CA 2.598 57.470 54.840 0.054 0.000 0.755 59 L CB -1.336 40.775 42.059 0.088 0.000 0.889 59 L HN 1.044 nan 8.230 nan 0.000 0.432 60 E N -0.081 120.112 120.200 -0.012 0.000 2.033 60 E HA -0.344 4.003 4.350 -0.006 0.000 0.199 60 E C 1.792 178.376 176.600 -0.027 0.000 1.011 60 E CA 2.257 58.639 56.400 -0.029 0.000 0.815 60 E CB -1.882 27.806 29.700 -0.019 0.000 0.755 60 E HN 0.757 nan 8.360 nan 0.000 0.451 61 D N -0.240 120.152 120.400 -0.014 0.000 2.269 61 D HA 0.348 4.984 4.640 -0.006 0.000 0.208 61 D C 2.262 178.565 176.300 0.006 0.000 0.963 61 D CA 1.960 55.954 54.000 -0.010 0.000 0.864 61 D CB -0.463 40.328 40.800 -0.015 0.000 0.936 61 D HN 0.729 nan 8.370 nan 0.000 0.505 62 A N 0.067 122.900 122.820 0.022 0.000 1.897 62 A HA 0.187 4.504 4.320 -0.006 0.000 0.215 62 A C 2.333 179.963 177.584 0.077 0.000 1.181 62 A CA 1.055 53.142 52.037 0.084 0.000 0.620 62 A CB -0.315 18.786 19.000 0.169 0.000 0.821 62 A HN 0.476 nan 8.150 nan 0.000 0.443 63 L N -0.546 120.647 121.223 -0.050 0.000 2.156 63 L HA -0.104 4.233 4.340 -0.006 0.000 0.208 63 L C 2.777 179.625 176.870 -0.037 0.000 1.095 63 L CA 1.165 55.932 54.840 -0.121 0.000 0.770 63 L CB -0.359 41.558 42.059 -0.236 0.000 0.914 63 L HN 0.287 nan 8.230 nan 0.000 0.439 64 S N -0.828 114.858 115.700 -0.023 0.000 2.368 64 S HA -0.140 4.327 4.470 -0.006 0.000 0.225 64 S C 1.212 175.819 174.600 0.012 0.000 1.030 64 S CA 0.710 58.906 58.200 -0.008 0.000 0.999 64 S CB -0.187 63.007 63.200 -0.009 0.000 0.844 64 S HN 0.345 nan 8.310 nan 0.000 0.459 65 S N 0.986 116.702 115.700 0.027 0.000 2.516 65 S HA 0.112 4.578 4.470 -0.006 0.000 0.282 65 S C 0.914 175.541 174.600 0.046 0.000 1.286 65 S CA -0.380 57.840 58.200 0.033 0.000 1.066 65 S CB 0.909 64.131 63.200 0.037 0.000 0.884 65 S HN 0.291 nan 8.310 nan 0.000 0.491 66 Q N 3.139 122.960 119.800 0.035 0.000 2.224 66 Q HA -0.064 4.273 4.340 -0.006 0.000 0.203 66 Q C 1.653 177.681 176.000 0.048 0.000 0.970 66 Q CA 1.564 57.391 55.803 0.040 0.000 0.865 66 Q CB -0.037 28.716 28.738 0.026 0.000 0.922 66 Q HN 0.802 nan 8.270 nan 0.000 0.445 67 E N -1.040 119.184 120.200 0.040 0.000 2.118 67 E HA -0.082 4.264 4.350 -0.006 0.000 0.195 67 E C -0.369 176.273 176.600 0.069 0.000 0.992 67 E CA 0.653 57.078 56.400 0.042 0.000 0.804 67 E CB 0.202 29.919 29.700 0.028 0.000 0.741 67 E HN 0.061 nan 8.360 nan 0.000 0.458 68 V N 1.699 121.663 119.914 0.083 0.000 2.408 68 V HA 0.083 4.199 4.120 -0.006 0.000 0.267 68 V C 0.591 176.780 176.094 0.158 0.000 1.047 68 V CA 0.223 62.592 62.300 0.115 0.000 0.937 68 V CB 1.223 33.120 31.823 0.125 0.000 0.999 68 V HN 0.176 nan 8.190 nan 0.000 0.472 69 E N 3.169 123.491 120.200 0.203 0.000 2.514 69 E HA 0.238 4.585 4.350 -0.006 0.000 0.215 69 E C -0.444 176.361 176.600 0.341 0.000 0.946 69 E CA 0.125 56.694 56.400 0.281 0.000 1.038 69 E CB 1.558 31.486 29.700 0.380 0.000 1.069 69 E HN 0.499 nan 8.360 nan 0.000 0.503 70 V N 1.361 121.436 119.914 0.269 0.000 2.638 70 V HA 0.608 4.724 4.120 -0.006 0.000 0.306 70 V C -0.895 175.247 176.094 0.079 0.000 1.052 70 V CA -0.977 61.479 62.300 0.261 0.000 0.885 70 V CB 1.723 33.717 31.823 0.285 0.000 0.999 70 V HN 0.158 nan 8.190 nan 0.000 0.424 71 A N 4.048 126.850 122.820 -0.029 0.000 2.303 71 A HA 0.820 5.137 4.320 -0.006 0.000 0.320 71 A C -1.415 176.085 177.584 -0.139 0.000 1.192 71 A CA -0.414 51.406 52.037 -0.362 0.000 0.821 71 A CB 0.671 18.936 19.000 -1.225 0.000 1.188 71 A HN 0.651 nan 8.150 nan 0.000 0.492 72 Y N 3.095 123.166 120.300 -0.382 0.000 2.404 72 Y HA 0.335 4.881 4.550 -0.007 0.000 0.344 72 Y C 0.072 175.759 175.900 -0.356 0.000 0.970 72 Y CA -1.401 56.496 58.100 -0.337 0.000 1.180 72 Y CB 0.849 39.162 38.460 -0.245 0.000 1.138 72 Y HN 0.395 nan 8.280 nan 0.000 0.510 73 I N 4.156 124.576 120.570 -0.249 0.000 2.297 73 I HA 0.127 4.293 4.170 -0.006 0.000 0.291 73 I C 0.131 176.097 176.117 -0.252 0.000 1.033 73 I CA -0.501 60.624 61.300 -0.290 0.000 1.253 73 I CB 0.351 38.174 38.000 -0.294 0.000 1.396 73 I HN 0.640 nan 8.210 nan 0.000 0.476 74 C N 3.952 123.162 119.300 -0.149 0.000 2.849 74 C HA 0.229 4.686 4.460 -0.006 0.000 0.271 74 C C 1.336 176.353 174.990 0.044 0.000 1.519 74 C CA -0.555 58.430 59.018 -0.056 0.000 1.783 74 C CB -1.390 26.325 27.740 -0.041 0.000 2.869 74 C HN 0.803 nan 8.230 nan 0.000 0.527 75 S N 0.608 116.368 115.700 0.100 0.000 2.686 75 S HA 0.511 4.977 4.470 -0.006 0.000 0.270 75 S C -0.364 174.371 174.600 0.226 0.000 1.194 75 S CA -0.362 57.948 58.200 0.183 0.000 0.990 75 S CB 0.445 63.833 63.200 0.313 0.000 1.029 75 S HN 0.465 nan 8.310 nan 0.000 0.560 76 E N 1.011 121.203 120.200 -0.014 0.000 2.481 76 E HA 0.168 4.515 4.350 -0.006 0.000 0.263 76 E C 0.874 177.238 176.600 -0.392 0.000 0.992 76 E CA 0.217 56.372 56.400 -0.409 0.000 0.938 76 E CB -0.134 29.150 29.700 -0.694 0.000 0.933 76 E HN 0.489 nan 8.360 nan 0.000 0.453 77 S N 1.951 117.274 115.700 -0.628 0.000 2.392 77 S HA -0.266 4.201 4.470 -0.006 0.000 0.232 77 S C 1.765 176.024 174.600 -0.568 0.000 1.041 77 S CA 1.515 59.138 58.200 -0.961 0.000 1.026 77 S CB -0.516 62.432 63.200 -0.420 0.000 0.845 77 S HN 0.691 nan 8.310 nan 0.000 0.465 78 S N 1.905 117.388 115.700 -0.362 0.000 2.400 78 S HA -0.117 4.350 4.470 -0.006 0.000 0.232 78 S C 1.775 176.283 174.600 -0.154 0.000 1.025 78 S CA 1.256 59.319 58.200 -0.228 0.000 0.993 78 S CB -0.555 62.523 63.200 -0.204 0.000 0.808 78 S HN 0.672 nan 8.310 nan 0.000 0.478 79 S N -0.005 115.632 115.700 -0.105 0.000 2.540 79 S HA 0.233 4.699 4.470 -0.006 0.000 0.218 79 S C 1.262 175.918 174.600 0.094 0.000 0.977 79 S CA -0.416 57.737 58.200 -0.078 0.000 0.918 79 S CB -0.748 62.387 63.200 -0.108 0.000 0.806 79 S HN 0.668 nan 8.310 nan 0.000 0.496 80 H N 1.888 120.971 119.070 0.021 0.000 2.265 80 H HA -0.159 4.394 4.556 -0.006 0.000 0.295 80 H C 2.298 177.668 175.328 0.070 0.000 1.084 80 H CA 1.802 57.902 56.048 0.087 0.000 1.261 80 H CB -0.133 29.650 29.762 0.036 0.000 1.360 80 H HN 0.619 nan 8.280 nan 0.000 0.487 81 E N 0.768 121.059 120.200 0.152 0.000 2.114 81 E HA -0.264 4.082 4.350 -0.006 0.000 0.199 81 E C 2.005 178.633 176.600 0.047 0.000 1.008 81 E CA 1.697 58.140 56.400 0.071 0.000 0.810 81 E CB -0.062 29.651 29.700 0.021 0.000 0.739 81 E HN 0.336 nan 8.360 nan 0.000 0.456 82 D N -0.598 119.795 120.400 -0.011 0.000 2.087 82 D HA -0.219 4.417 4.640 -0.006 0.000 0.192 82 D C 1.788 178.101 176.300 0.021 0.000 0.993 82 D CA 1.499 55.455 54.000 -0.073 0.000 0.828 82 D CB -0.466 40.193 40.800 -0.234 0.000 0.968 82 D HN 0.299 nan 8.370 nan 0.000 0.448 83 Y N 0.774 121.139 120.300 0.108 0.000 2.145 83 Y HA -0.048 4.497 4.550 -0.010 0.000 0.286 83 Y C 2.573 178.630 175.900 0.261 0.000 1.145 83 Y CA 0.640 58.862 58.100 0.204 0.000 1.148 83 Y CB -0.639 37.948 38.460 0.212 0.000 0.981 83 Y HN 0.074 nan 8.280 nan 0.000 0.507 84 I N -0.442 120.315 120.570 0.311 0.000 2.163 84 I HA -0.380 3.786 4.170 -0.006 0.000 0.243 84 I C 2.686 178.911 176.117 0.181 0.000 1.085 84 I CA 1.688 63.106 61.300 0.197 0.000 1.347 84 I CB -0.450 37.593 38.000 0.072 0.000 1.044 84 I HN 0.125 nan 8.210 nan 0.000 0.408 85 R N 0.800 121.375 120.500 0.126 0.000 2.073 85 R HA -0.217 4.120 4.340 -0.006 0.000 0.234 85 R C 2.370 178.713 176.300 0.073 0.000 1.134 85 R CA 1.724 57.871 56.100 0.078 0.000 0.952 85 R CB -0.139 30.187 30.300 0.043 0.000 0.850 85 R HN 0.430 nan 8.270 nan 0.000 0.433 86 Q N -0.820 119.021 119.800 0.068 0.000 2.050 86 Q HA -0.175 4.161 4.340 -0.006 0.000 0.202 86 Q C 1.965 177.919 176.000 -0.076 0.000 0.980 86 Q CA 1.891 57.670 55.803 -0.040 0.000 0.840 86 Q CB -0.118 28.552 28.738 -0.113 0.000 0.898 86 Q HN 0.309 nan 8.270 nan 0.000 0.424 87 F N 0.360 120.353 119.950 0.070 0.000 2.186 87 F HA -0.152 4.378 4.527 0.005 0.000 0.299 87 F C 1.993 177.815 175.800 0.037 0.000 1.090 87 F CA 0.896 58.929 58.000 0.055 0.000 1.307 87 F CB -0.163 38.872 39.000 0.059 0.000 1.019 87 F HN 0.023 nan 8.300 nan 0.000 0.489 88 L N -0.360 120.984 121.223 0.201 0.000 2.046 88 L HA -0.251 4.086 4.340 -0.006 0.000 0.208 88 L C 2.145 179.054 176.870 0.066 0.000 1.077 88 L CA 1.145 56.052 54.840 0.111 0.000 0.747 88 L CB -0.709 41.399 42.059 0.082 0.000 0.896 88 L HN 0.097 nan 8.230 nan 0.000 0.432 89 N N 0.318 119.046 118.700 0.046 0.000 2.223 89 N HA -0.124 4.613 4.740 -0.006 0.000 0.185 89 N C 1.684 177.199 175.510 0.007 0.000 1.016 89 N CA 1.408 54.469 53.050 0.018 0.000 0.863 89 N CB -0.261 38.227 38.487 0.003 0.000 0.983 89 N HN 0.294 nan 8.380 nan 0.000 0.429 90 A N -0.347 122.472 122.820 -0.002 0.000 2.235 90 A HA 0.372 4.689 4.320 -0.006 0.000 0.208 90 A C 1.404 179.007 177.584 0.032 0.000 1.172 90 A CA 0.925 52.957 52.037 -0.009 0.000 0.786 90 A CB -0.362 18.597 19.000 -0.068 0.000 0.804 90 A HN 0.335 nan 8.150 nan 0.000 0.479 91 G N -1.226 107.600 108.800 0.044 0.000 2.134 91 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.209 91 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.209 91 G C -0.051 174.863 174.900 0.024 0.000 0.993 91 G CA 0.296 45.412 45.100 0.027 0.000 0.669 91 G HN 0.501 nan 8.290 nan 0.000 0.519 92 K N 0.847 121.302 120.400 0.091 0.000 2.118 92 K HA 0.651 4.967 4.320 -0.006 0.000 0.254 92 K C 0.548 177.190 176.600 0.070 0.000 0.961 92 K CA -0.783 55.581 56.287 0.128 0.000 0.876 92 K CB 0.652 33.331 32.500 0.299 0.000 1.077 92 K HN 0.342 nan 8.250 nan 0.000 0.440 93 H N 0.237 119.414 119.070 0.178 0.000 2.690 93 H HA 0.236 4.790 4.556 -0.003 0.000 0.365 93 H C -0.464 174.973 175.328 0.181 0.000 1.142 93 H CA -0.054 56.102 56.048 0.181 0.000 1.417 93 H CB 0.890 30.766 29.762 0.190 0.000 1.446 93 H HN 0.084 nan 8.280 nan 0.000 0.599 94 V N 3.899 123.994 119.914 0.302 0.000 2.638 94 V HA 0.182 4.298 4.120 -0.006 0.000 0.306 94 V C -0.260 175.848 176.094 0.024 0.000 1.052 94 V CA -0.726 61.635 62.300 0.101 0.000 0.885 94 V CB 2.448 34.287 31.823 0.026 0.000 0.999 94 V HN 0.462 nan 8.190 nan 0.000 0.424 95 L N 5.601 126.661 121.223 -0.271 0.000 2.307 95 L HA 0.893 5.230 4.340 -0.006 0.000 0.284 95 L C -0.877 175.781 176.870 -0.353 0.000 1.023 95 L CA -0.320 54.233 54.840 -0.479 0.000 0.810 95 L CB 1.701 43.031 42.059 -1.215 0.000 1.231 95 L HN 0.542 nan 8.230 nan 0.000 0.423 96 V N 4.618 124.374 119.914 -0.264 0.000 2.789 96 V HA 0.542 4.658 4.120 -0.006 0.000 0.311 96 V C -0.675 175.272 176.094 -0.244 0.000 1.073 96 V CA -0.543 61.577 62.300 -0.299 0.000 0.921 96 V CB 2.201 33.855 31.823 -0.282 0.000 1.009 96 V HN 0.826 nan 8.190 nan 0.000 0.426 97 E N 4.020 124.069 120.200 -0.253 0.000 2.349 97 E HA 0.224 4.571 4.350 -0.006 0.000 0.265 97 E C -0.888 175.712 176.600 0.001 0.000 1.064 97 E CA -0.123 56.206 56.400 -0.118 0.000 0.886 97 E CB 0.946 30.609 29.700 -0.061 0.000 1.036 97 E HN 0.737 nan 8.360 nan 0.000 0.413 98 Y N 0.015 120.270 120.300 -0.074 0.000 2.379 98 Y HA 0.311 4.857 4.550 -0.006 0.000 0.337 98 Y C -2.195 173.783 175.900 0.130 0.000 1.238 98 Y CA -2.478 55.595 58.100 -0.046 0.000 1.405 98 Y CB -0.568 37.701 38.460 -0.319 0.000 1.310 98 Y HN 0.215 nan 8.280 nan 0.000 0.569 99 P HA 0.033 nan 4.420 nan 0.000 0.275 99 P C 0.403 177.912 177.300 0.348 0.000 1.228 99 P CA -0.297 63.022 63.100 0.365 0.000 0.786 99 P CB 1.206 33.136 31.700 0.384 0.000 0.927 100 M N 1.230 120.999 119.600 0.282 0.000 2.229 100 M HA 0.006 4.482 4.480 -0.006 0.000 0.264 100 M C 0.404 176.838 176.300 0.224 0.000 1.063 100 M CA 1.406 56.840 55.300 0.224 0.000 1.114 100 M CB -0.759 31.889 32.600 0.079 0.000 1.387 100 M HN 0.382 nan 8.290 nan 0.000 0.420 101 T N -2.072 112.586 114.554 0.173 0.000 2.787 101 T HA 0.534 4.880 4.350 -0.006 0.000 0.297 101 T C -0.149 174.525 174.700 -0.043 0.000 1.221 101 T CA -1.013 61.129 62.100 0.069 0.000 1.006 101 T CB 1.430 70.339 68.868 0.068 0.000 1.328 101 T HN 0.274 nan 8.240 nan 0.000 0.509 102 L N 1.669 122.745 121.223 -0.245 0.000 2.928 102 L HA 0.467 4.803 4.340 -0.006 0.000 0.246 102 L C 0.487 177.016 176.870 -0.568 0.000 1.239 102 L CA -0.369 54.023 54.840 -0.747 0.000 1.035 102 L CB -0.041 41.620 42.059 -0.664 0.000 1.360 102 L HN 0.912 nan 8.230 nan 0.000 0.529 103 S N -1.852 113.772 115.700 -0.127 0.000 2.535 103 S HA 0.269 4.735 4.470 -0.006 0.000 0.272 103 S C 0.089 174.779 174.600 0.150 0.000 1.149 103 S CA -0.751 57.477 58.200 0.047 0.000 0.888 103 S CB 1.992 65.190 63.200 -0.003 0.000 1.110 103 S HN -0.016 nan 8.310 nan 0.000 0.463 104 L N 3.158 124.492 121.223 0.185 0.000 1.989 104 L HA 0.128 4.465 4.340 -0.006 0.000 0.211 104 L C 2.709 179.662 176.870 0.139 0.000 1.071 104 L CA 2.934 57.875 54.840 0.169 0.000 0.749 104 L CB -1.482 40.658 42.059 0.135 0.000 0.890 104 L HN 1.039 nan 8.230 nan 0.000 0.431 105 A N -0.468 122.413 122.820 0.103 0.000 1.892 105 A HA -0.193 4.123 4.320 -0.006 0.000 0.218 105 A C 2.458 180.098 177.584 0.093 0.000 1.188 105 A CA 2.356 54.445 52.037 0.086 0.000 0.631 105 A CB -1.324 17.711 19.000 0.059 0.000 0.822 105 A HN 0.626 nan 8.150 nan 0.000 0.447 106 A N -0.352 122.516 122.820 0.080 0.000 1.902 106 A HA 0.166 4.483 4.320 -0.006 0.000 0.217 106 A C 2.510 180.156 177.584 0.104 0.000 1.181 106 A CA 2.117 54.196 52.037 0.071 0.000 0.623 106 A CB -1.017 18.008 19.000 0.041 0.000 0.818 106 A HN 1.121 nan 8.150 nan 0.000 0.443 107 A N -0.685 122.223 122.820 0.147 0.000 1.902 107 A HA -0.232 4.084 4.320 -0.006 0.000 0.217 107 A C 2.117 179.905 177.584 0.341 0.000 1.181 107 A CA 1.779 53.945 52.037 0.215 0.000 0.623 107 A CB -0.581 18.596 19.000 0.296 0.000 0.818 107 A HN 0.646 nan 8.150 nan 0.000 0.443 108 Q N -0.873 119.094 119.800 0.279 0.000 2.084 108 Q HA -0.203 4.133 4.340 -0.006 0.000 0.202 108 Q C 2.170 178.306 176.000 0.227 0.000 0.978 108 Q CA 1.587 57.549 55.803 0.265 0.000 0.844 108 Q CB -0.179 28.652 28.738 0.155 0.000 0.898 108 Q HN 0.853 nan 8.270 nan 0.000 0.426 109 E N 0.738 121.033 120.200 0.157 0.000 2.058 109 E HA -0.215 4.131 4.350 -0.006 0.000 0.194 109 E C 1.908 178.582 176.600 0.124 0.000 0.997 109 E CA 0.965 57.435 56.400 0.117 0.000 0.801 109 E CB -0.034 29.715 29.700 0.081 0.000 0.746 109 E HN 0.337 nan 8.360 nan 0.000 0.450 110 L N -0.722 120.566 121.223 0.108 0.000 2.093 110 L HA -0.126 4.211 4.340 -0.006 0.000 0.208 110 L C 2.356 179.263 176.870 0.061 0.000 1.085 110 L CA 1.005 55.871 54.840 0.045 0.000 0.755 110 L CB -0.483 41.558 42.059 -0.030 0.000 0.904 110 L HN 0.281 nan 8.230 nan 0.000 0.435 111 W N 0.651 121.994 121.300 0.071 0.000 2.355 111 W HA -0.222 4.436 4.660 -0.005 0.000 0.309 111 W C 3.032 179.588 176.519 0.061 0.000 1.206 111 W CA 1.562 58.948 57.345 0.069 0.000 1.284 111 W CB -0.576 28.922 29.460 0.062 0.000 1.145 111 W HN 0.193 nan 8.180 nan 0.000 0.502 112 E N 0.368 120.749 120.200 0.302 0.000 2.118 112 E HA -0.219 4.127 4.350 -0.006 0.000 0.195 112 E C 1.681 178.364 176.600 0.138 0.000 0.992 112 E CA 1.702 58.211 56.400 0.182 0.000 0.804 112 E CB -0.960 28.820 29.700 0.134 0.000 0.741 112 E HN 0.298 nan 8.360 nan 0.000 0.458 113 L N 0.400 121.696 121.223 0.122 0.000 2.027 113 L HA 0.206 4.543 4.340 -0.006 0.000 0.206 113 L C 2.788 179.711 176.870 0.088 0.000 1.074 113 L CA 2.296 57.188 54.840 0.087 0.000 0.745 113 L CB -0.917 41.183 42.059 0.068 0.000 0.898 113 L HN 0.335 nan 8.230 nan 0.000 0.433 114 A N -0.726 122.155 122.820 0.101 0.000 1.865 114 A HA -0.295 4.021 4.320 -0.006 0.000 0.217 114 A C 2.313 179.971 177.584 0.124 0.000 1.191 114 A CA 1.967 54.066 52.037 0.104 0.000 0.623 114 A CB -0.880 18.187 19.000 0.112 0.000 0.826 114 A HN 0.607 nan 8.150 nan 0.000 0.444 115 E N -1.193 119.103 120.200 0.159 0.000 2.049 115 E HA -0.308 4.038 4.350 -0.006 0.000 0.198 115 E C 2.640 179.298 176.600 0.097 0.000 1.007 115 E CA 2.139 58.623 56.400 0.140 0.000 0.809 115 E CB -0.251 29.537 29.700 0.147 0.000 0.749 115 E HN 0.723 nan 8.360 nan 0.000 0.450 116 Q N 1.127 120.978 119.800 0.086 0.000 2.046 116 Q HA -0.129 4.207 4.340 -0.006 0.000 0.200 116 Q C 1.916 177.949 176.000 0.055 0.000 0.975 116 Q CA 1.652 57.493 55.803 0.064 0.000 0.836 116 Q CB -0.572 28.201 28.738 0.058 0.000 0.896 116 Q HN 0.082 nan 8.270 nan 0.000 0.428 117 K N -0.960 119.473 120.400 0.054 0.000 2.525 117 K HA 0.151 4.467 4.320 -0.006 0.000 0.192 117 K C 1.092 177.711 176.600 0.031 0.000 1.029 117 K CA 0.611 56.920 56.287 0.037 0.000 1.029 117 K CB 0.199 32.717 32.500 0.030 0.000 0.814 117 K HN 0.744 nan 8.250 nan 0.000 0.503 118 G N 2.148 110.979 108.800 0.053 0.000 2.147 118 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.244 118 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.244 118 G C -0.067 174.872 174.900 0.066 0.000 1.005 118 G CA 0.294 45.431 45.100 0.063 0.000 0.713 118 G HN 0.134 nan 8.290 nan 0.000 0.515 119 K N -0.472 119.960 120.400 0.053 0.000 2.238 119 K HA 0.707 5.024 4.320 -0.006 0.000 0.239 119 K C 0.222 176.953 176.600 0.219 0.000 0.987 119 K CA -0.912 55.396 56.287 0.035 0.000 0.857 119 K CB 2.136 34.554 32.500 -0.136 0.000 1.154 119 K HN 0.076 nan 8.250 nan 0.000 0.439 120 V N 2.266 122.452 119.914 0.454 0.000 2.498 120 V HA 0.202 4.319 4.120 -0.006 0.000 0.279 120 V C -0.278 175.982 176.094 0.276 0.000 1.048 120 V CA -0.722 61.764 62.300 0.310 0.000 0.967 120 V CB 0.991 32.892 31.823 0.131 0.000 0.988 120 V HN 0.465 nan 8.190 nan 0.000 0.473 121 L N 5.353 126.669 121.223 0.155 0.000 2.341 121 L HA 0.662 4.998 4.340 -0.006 0.000 0.278 121 L C -0.820 176.041 176.870 -0.015 0.000 1.005 121 L CA -0.254 54.575 54.840 -0.018 0.000 0.818 121 L CB 1.597 43.459 42.059 -0.327 0.000 1.259 121 L HN 0.814 nan 8.230 nan 0.000 0.418 122 H N 2.623 121.652 119.070 -0.069 0.000 2.840 122 H HA 0.412 4.964 4.556 -0.007 0.000 0.340 122 H C -1.397 173.900 175.328 -0.053 0.000 1.004 122 H CA -0.463 55.602 56.048 0.028 0.000 1.288 122 H CB 1.276 31.174 29.762 0.227 0.000 1.607 122 H HN 0.742 nan 8.280 nan 0.000 0.522 123 E N 4.495 124.478 120.200 -0.362 0.000 2.130 123 E HA 0.059 4.405 4.350 -0.006 0.000 0.284 123 E C -0.402 175.944 176.600 -0.424 0.000 1.018 123 E CA -0.726 55.524 56.400 -0.250 0.000 0.817 123 E CB 0.757 30.484 29.700 0.044 0.000 1.078 123 E HN 0.654 nan 8.360 nan 0.000 0.396 124 E N 4.609 124.604 120.200 -0.342 0.000 2.384 124 E HA -0.076 4.271 4.350 -0.006 0.000 0.266 124 E C -0.952 175.495 176.600 -0.255 0.000 1.012 124 E CA 0.271 56.541 56.400 -0.218 0.000 0.901 124 E CB 0.515 30.154 29.700 -0.101 0.000 0.967 124 E HN 0.656 nan 8.360 nan 0.000 0.435 125 H N 4.679 123.698 119.070 -0.085 0.000 2.439 125 H HA 0.106 4.658 4.556 -0.006 0.000 0.228 125 H C 1.025 176.275 175.328 -0.131 0.000 1.423 125 H CA 0.027 56.007 56.048 -0.114 0.000 1.386 125 H CB 0.681 30.339 29.762 -0.173 0.000 1.641 125 H HN 0.428 nan 8.280 nan 0.000 0.508 126 V N -0.390 119.458 119.914 -0.110 0.000 2.720 126 V HA -0.195 3.921 4.120 -0.006 0.000 0.256 126 V C 2.207 178.264 176.094 -0.062 0.000 1.082 126 V CA 1.858 64.055 62.300 -0.171 0.000 1.101 126 V CB -0.113 31.442 31.823 -0.446 0.000 0.693 126 V HN 0.502 nan 8.190 nan 0.000 0.479 127 E N 1.612 121.792 120.200 -0.033 0.000 2.204 127 E HA -0.210 4.136 4.350 -0.006 0.000 0.195 127 E C 1.946 178.622 176.600 0.127 0.000 0.990 127 E CA 1.657 58.102 56.400 0.075 0.000 0.821 127 E CB -0.656 28.993 29.700 -0.085 0.000 0.750 127 E HN 0.662 nan 8.360 nan 0.000 0.477 128 L N 0.484 121.627 121.223 -0.133 0.000 2.622 128 L HA 0.057 4.394 4.340 -0.006 0.000 0.233 128 L C 1.907 178.717 176.870 -0.101 0.000 1.156 128 L CA 0.308 54.884 54.840 -0.440 0.000 0.866 128 L CB -0.150 41.664 42.059 -0.408 0.000 0.980 128 L HN 0.077 nan 8.230 nan 0.000 0.448 129 L N -1.378 119.851 121.223 0.010 0.000 2.728 129 L HA 0.226 4.562 4.340 -0.006 0.000 0.238 129 L C 0.600 177.539 176.870 0.115 0.000 1.143 129 L CA -0.292 54.589 54.840 0.068 0.000 0.937 129 L CB 0.107 42.184 42.059 0.030 0.000 1.225 129 L HN 0.206 nan 8.230 nan 0.000 0.507 130 M N -0.088 119.616 119.600 0.174 0.000 2.228 130 M HA 0.077 4.553 4.480 -0.006 0.000 0.326 130 M C 1.375 177.802 176.300 0.211 0.000 1.122 130 M CA -0.066 55.361 55.300 0.211 0.000 1.161 130 M CB 0.919 33.709 32.600 0.317 0.000 1.437 130 M HN -0.023 nan 8.290 nan 0.000 0.465 131 E N 0.794 121.099 120.200 0.174 0.000 2.047 131 E HA -0.197 4.150 4.350 -0.006 0.000 0.191 131 E C 1.603 178.299 176.600 0.160 0.000 0.987 131 E CA 1.463 57.948 56.400 0.141 0.000 0.799 131 E CB -0.292 29.472 29.700 0.107 0.000 0.752 131 E HN 0.713 nan 8.360 nan 0.000 0.449 132 E N -0.149 120.171 120.200 0.199 0.000 2.147 132 E HA -0.202 4.144 4.350 -0.006 0.000 0.199 132 E C 1.723 178.382 176.600 0.098 0.000 1.005 132 E CA 1.070 57.595 56.400 0.209 0.000 0.810 132 E CB -0.179 29.749 29.700 0.379 0.000 0.736 132 E HN 0.160 nan 8.360 nan 0.000 0.460 133 F N -0.015 119.851 119.950 -0.140 0.000 2.270 133 F HA 0.120 4.644 4.527 -0.005 0.000 0.295 133 F C 1.953 177.611 175.800 -0.237 0.000 1.087 133 F CA 0.983 58.700 58.000 -0.471 0.000 1.365 133 F CB -0.389 38.277 39.000 -0.557 0.000 1.056 133 F HN 0.034 nan 8.300 nan 0.000 0.506 134 A N 0.394 123.196 122.820 -0.030 0.000 1.917 134 A HA -0.276 4.040 4.320 -0.006 0.000 0.219 134 A C 2.152 179.640 177.584 -0.161 0.000 1.182 134 A CA 1.988 53.979 52.037 -0.076 0.000 0.633 134 A CB -1.660 17.364 19.000 0.041 0.000 0.819 134 A HN 0.529 nan 8.150 nan 0.000 0.448 135 F N 0.363 120.196 119.950 -0.194 0.000 2.051 135 F HA -0.130 4.393 4.527 -0.006 0.000 0.296 135 F C 1.964 177.610 175.800 -0.257 0.000 1.122 135 F CA 1.916 59.814 58.000 -0.171 0.000 1.201 135 F CB -0.426 38.519 39.000 -0.092 0.000 0.978 135 F HN 0.139 nan 8.300 nan 0.000 0.472 136 L N 0.372 121.424 121.223 -0.286 0.000 2.079 136 L HA -0.258 4.078 4.340 -0.006 0.000 0.210 136 L C 2.583 179.064 176.870 -0.649 0.000 1.081 136 L CA 1.749 56.342 54.840 -0.411 0.000 0.752 136 L CB -0.748 41.120 42.059 -0.318 0.000 0.896 136 L HN 0.156 nan 8.230 nan 0.000 0.433 137 K N 0.376 120.256 120.400 -0.867 0.000 2.063 137 K HA -0.226 4.090 4.320 -0.006 0.000 0.208 137 K C 2.108 178.405 176.600 -0.505 0.000 1.048 137 K CA 1.542 57.376 56.287 -0.756 0.000 0.928 137 K CB 0.076 32.130 32.500 -0.744 0.000 0.713 137 K HN 0.232 nan 8.250 nan 0.000 0.442 138 K N -0.042 120.066 120.400 -0.487 0.000 2.103 138 K HA -0.085 4.231 4.320 -0.006 0.000 0.204 138 K C 2.057 178.381 176.600 -0.461 0.000 1.052 138 K CA 0.790 56.828 56.287 -0.415 0.000 0.945 138 K CB 0.108 32.386 32.500 -0.369 0.000 0.722 138 K HN 0.084 nan 8.250 nan 0.000 0.443 139 E N 0.719 120.552 120.200 -0.612 0.000 2.072 139 E HA -0.095 4.252 4.350 -0.006 0.000 0.190 139 E C 2.055 178.405 176.600 -0.417 0.000 0.982 139 E CA 0.683 56.768 56.400 -0.525 0.000 0.803 139 E CB -0.100 29.262 29.700 -0.562 0.000 0.755 139 E HN -0.031 nan 8.360 nan 0.000 0.453 140 V N 0.842 120.525 119.914 -0.386 0.000 2.469 140 V HA -0.225 3.891 4.120 -0.006 0.000 0.251 140 V C 2.558 178.461 176.094 -0.319 0.000 1.064 140 V CA 1.254 63.344 62.300 -0.350 0.000 1.066 140 V CB -0.401 31.201 31.823 -0.368 0.000 0.667 140 V HN 0.091 nan 8.190 nan 0.000 0.461 141 V N 0.881 120.615 119.914 -0.301 0.000 2.257 141 V HA -0.354 3.762 4.120 -0.006 0.000 0.257 141 V C 2.243 178.222 176.094 -0.192 0.000 1.077 141 V CA 2.670 64.831 62.300 -0.231 0.000 1.063 141 V CB -0.873 30.821 31.823 -0.216 0.000 0.664 141 V HN 0.624 nan 8.190 nan 0.000 0.450 142 G N -1.475 107.197 108.800 -0.214 0.000 3.088 142 G HA2 0.085 4.042 3.960 -0.006 0.000 0.212 142 G HA3 0.085 4.042 3.960 -0.006 0.000 0.212 142 G C 0.471 175.277 174.900 -0.158 0.000 1.173 142 G CA -0.056 44.944 45.100 -0.167 0.000 0.779 142 G HN 0.481 nan 8.290 nan 0.000 0.540 143 K N -0.413 119.874 120.400 -0.188 0.000 2.281 143 K HA 0.578 4.895 4.320 -0.006 0.000 0.242 143 K C -0.695 175.924 176.600 0.032 0.000 0.971 143 K CA 0.000 56.185 56.287 -0.171 0.000 0.834 143 K CB 1.722 33.870 32.500 -0.587 0.000 1.181 143 K HN -0.022 nan 8.250 nan 0.000 0.435 144 D N 1.938 122.418 120.400 0.134 0.000 2.453 144 D HA 0.319 4.955 4.640 -0.006 0.000 0.238 144 D C -0.901 175.565 176.300 0.276 0.000 1.088 144 D CA -0.725 53.378 54.000 0.171 0.000 0.854 144 D CB 0.656 41.510 40.800 0.089 0.000 1.076 144 D HN 0.400 nan 8.370 nan 0.000 0.533 145 L N 2.879 124.247 121.223 0.242 0.000 2.433 145 L HA 0.259 4.595 4.340 -0.006 0.000 0.275 145 L C 0.845 177.664 176.870 -0.085 0.000 1.128 145 L CA -0.236 54.620 54.840 0.026 0.000 0.875 145 L CB 0.673 42.595 42.059 -0.229 0.000 1.171 145 L HN 0.525 nan 8.230 nan 0.000 0.463 146 L N 5.287 126.458 121.223 -0.088 0.000 1.961 146 L HA 0.164 4.501 4.340 -0.006 0.000 0.209 146 L C 1.378 178.166 176.870 -0.137 0.000 1.075 146 L CA 2.088 56.886 54.840 -0.070 0.000 0.749 146 L CB -1.496 40.555 42.059 -0.013 0.000 0.890 146 L HN 0.714 nan 8.230 nan 0.000 0.433 147 K N -1.636 118.654 120.400 -0.182 0.000 2.495 147 K HA 0.792 5.109 4.320 -0.006 0.000 0.268 147 K C -0.366 176.104 176.600 -0.217 0.000 1.008 147 K CA -0.300 55.860 56.287 -0.212 0.000 0.882 147 K CB 1.355 33.717 32.500 -0.230 0.000 1.443 147 K HN 0.414 nan 8.250 nan 0.000 0.447 148 G N -0.047 108.668 108.800 -0.142 0.000 2.632 148 G HA2 0.637 4.593 3.960 -0.006 0.000 0.292 148 G HA3 0.637 4.593 3.960 -0.006 0.000 0.292 148 G C -0.949 174.025 174.900 0.123 0.000 1.465 148 G CA 0.322 45.461 45.100 0.065 0.000 0.824 148 G HN 1.737 nan 8.290 nan 0.000 0.509 149 S N -0.704 115.130 115.700 0.223 0.000 2.537 149 S HA 0.761 5.227 4.470 -0.006 0.000 0.270 149 S C -1.735 172.985 174.600 0.199 0.000 1.142 149 S CA -0.822 57.485 58.200 0.178 0.000 0.870 149 S CB 2.066 65.321 63.200 0.090 0.000 1.112 149 S HN 1.816 nan 8.310 nan 0.000 0.466 150 L N 2.650 124.021 121.223 0.248 0.000 2.441 150 L HA 0.804 5.141 4.340 -0.006 0.000 0.270 150 L C -1.980 175.066 176.870 0.294 0.000 0.973 150 L CA -0.753 54.242 54.840 0.258 0.000 0.842 150 L CB 1.580 43.829 42.059 0.317 0.000 1.239 150 L HN 0.877 nan 8.230 nan 0.000 0.406 151 L N 5.482 126.835 121.223 0.216 0.000 2.322 151 L HA 0.670 5.007 4.340 -0.006 0.000 0.281 151 L C -1.747 175.258 176.870 0.224 0.000 1.014 151 L CA -0.256 54.700 54.840 0.194 0.000 0.815 151 L CB 1.454 43.570 42.059 0.095 0.000 1.247 151 L HN 0.619 nan 8.230 nan 0.000 0.421 152 F N 3.734 123.728 119.950 0.074 0.000 2.518 152 F HA 0.705 5.229 4.527 -0.006 0.000 0.323 152 F C -0.151 175.649 175.800 -0.000 0.000 1.129 152 F CA -0.154 57.864 58.000 0.032 0.000 0.920 152 F CB 1.863 40.891 39.000 0.047 0.000 1.160 152 F HN 0.692 nan 8.300 nan 0.000 0.440 153 T N 2.685 116.925 114.554 -0.524 0.000 2.912 153 T HA 0.980 5.327 4.350 -0.006 0.000 0.288 153 T C -0.628 173.781 174.700 -0.486 0.000 1.030 153 T CA -0.372 61.524 62.100 -0.341 0.000 1.020 153 T CB 1.830 70.555 68.868 -0.239 0.000 1.056 153 T HN 1.095 nan 8.240 nan 0.000 0.480 154 A N 0.759 123.461 122.820 -0.196 0.000 2.467 154 A HA 0.907 5.224 4.320 -0.006 0.000 0.301 154 A C 0.085 177.632 177.584 -0.063 0.000 1.126 154 A CA -0.596 51.371 52.037 -0.116 0.000 0.632 154 A CB 0.499 19.520 19.000 0.034 0.000 1.331 154 A HN 1.381 nan 8.150 nan 0.000 0.482 155 G N -0.522 108.252 108.800 -0.044 0.000 2.580 155 G HA2 0.566 4.523 3.960 -0.006 0.000 0.278 155 G HA3 0.566 4.523 3.960 -0.006 0.000 0.278 155 G C -2.733 172.150 174.900 -0.028 0.000 1.212 155 G CA -1.278 43.800 45.100 -0.036 0.000 0.939 155 G HN 0.506 nan 8.290 nan 0.000 0.513 156 P HA 0.437 nan 4.420 nan 0.000 0.272 156 P C -0.188 177.105 177.300 -0.012 0.000 1.223 156 P CA -0.106 62.986 63.100 -0.014 0.000 0.784 156 P CB 0.823 32.519 31.700 -0.007 0.000 0.923 157 L N -0.615 120.609 121.223 0.001 0.000 2.436 157 L HA 0.789 5.126 4.340 -0.006 0.000 0.268 157 L C 0.435 177.358 176.870 0.089 0.000 0.974 157 L CA -1.274 53.577 54.840 0.019 0.000 0.826 157 L CB 0.310 42.352 42.059 -0.029 0.000 1.291 157 L HN 0.443 nan 8.230 nan 0.000 0.406 158 E N 0.596 120.897 120.200 0.168 0.000 2.238 158 E HA 0.223 4.570 4.350 -0.006 0.000 0.264 158 E C 0.785 177.484 176.600 0.165 0.000 1.136 158 E CA 0.371 56.862 56.400 0.152 0.000 0.929 158 E CB 0.282 30.071 29.700 0.148 0.000 1.010 158 E HN 1.011 nan 8.360 nan 0.000 0.440 159 E N 1.896 122.161 120.200 0.108 0.000 2.153 159 E HA -0.219 4.127 4.350 -0.006 0.000 0.194 159 E C 2.284 178.923 176.600 0.064 0.000 0.988 159 E CA 1.486 57.949 56.400 0.105 0.000 0.811 159 E CB 0.078 29.839 29.700 0.102 0.000 0.746 159 E HN 0.751 nan 8.360 nan 0.000 0.466 160 E N 1.488 121.710 120.200 0.035 0.000 2.209 160 E HA -0.236 4.110 4.350 -0.006 0.000 0.196 160 E C 1.842 178.404 176.600 -0.063 0.000 0.993 160 E CA 1.828 58.222 56.400 -0.009 0.000 0.819 160 E CB -0.635 29.058 29.700 -0.012 0.000 0.745 160 E HN 0.556 nan 8.360 nan 0.000 0.477 161 R N -2.982 117.466 120.500 -0.086 0.000 2.412 161 R HA 0.314 4.651 4.340 -0.006 0.000 0.212 161 R C 1.172 177.193 176.300 -0.465 0.000 0.878 161 R CA 0.428 56.360 56.100 -0.279 0.000 1.022 161 R CB 0.112 30.201 30.300 -0.351 0.000 1.265 161 R HN 0.315 nan 8.270 nan 0.000 0.620 162 F N 1.744 121.671 119.950 -0.039 0.000 2.678 162 F HA 0.429 4.953 4.527 -0.005 0.000 0.305 162 F C 1.146 176.937 175.800 -0.015 0.000 1.090 162 F CA 0.646 58.618 58.000 -0.047 0.000 1.272 162 F CB 1.094 40.080 39.000 -0.024 0.000 1.060 162 F HN 0.377 nan 8.300 nan 0.000 0.576 163 G N 0.811 109.683 108.800 0.120 0.000 2.828 163 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.463 163 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.463 163 G C -0.441 174.605 174.900 0.243 0.000 1.394 163 G CA -0.886 44.287 45.100 0.123 0.000 0.862 163 G HN 0.083 nan 8.290 nan 0.000 0.540 164 F N 1.768 121.811 119.950 0.155 0.000 2.629 164 F HA 0.377 4.900 4.527 -0.006 0.000 0.369 164 F C -0.362 175.573 175.800 0.226 0.000 1.125 164 F CA -0.457 57.666 58.000 0.206 0.000 1.330 164 F CB 0.906 40.087 39.000 0.301 0.000 1.071 164 F HN 0.234 nan 8.300 nan 0.000 0.595 165 P HA -0.201 nan 4.420 nan 0.000 0.216 165 P C 1.192 178.357 177.300 -0.224 0.000 1.150 165 P CA 2.533 65.414 63.100 -0.366 0.000 0.837 165 P CB -0.115 31.253 31.700 -0.553 0.000 0.786 166 A N -1.881 120.755 122.820 -0.306 0.000 2.024 166 A HA -0.186 4.130 4.320 -0.006 0.000 0.220 166 A C 1.791 179.413 177.584 0.063 0.000 1.164 166 A CA 1.500 53.509 52.037 -0.046 0.000 0.643 166 A CB -1.641 17.391 19.000 0.052 0.000 0.806 166 A HN 0.129 nan 8.150 nan 0.000 0.451 167 F N 0.146 120.247 119.950 0.252 0.000 2.220 167 F HA -0.051 4.473 4.527 -0.005 0.000 0.290 167 F C 2.928 178.853 175.800 0.208 0.000 1.080 167 F CA 1.299 59.435 58.000 0.228 0.000 1.318 167 F CB -0.483 38.643 39.000 0.210 0.000 1.063 167 F HN 0.297 nan 8.300 nan 0.000 0.498 168 S N -0.252 115.657 115.700 0.349 0.000 2.399 168 S HA -0.076 4.390 4.470 -0.006 0.000 0.231 168 S C 1.902 176.633 174.600 0.218 0.000 1.022 168 S CA 1.283 59.629 58.200 0.243 0.000 0.983 168 S CB -0.956 62.332 63.200 0.147 0.000 0.803 168 S HN 0.286 nan 8.310 nan 0.000 0.480 169 G N 0.152 109.062 108.800 0.184 0.000 3.707 169 G HA2 0.440 4.397 3.960 -0.006 0.000 0.286 169 G HA3 0.440 4.397 3.960 -0.006 0.000 0.286 169 G C 0.687 175.686 174.900 0.165 0.000 1.112 169 G CA -0.334 44.849 45.100 0.138 0.000 0.861 169 G HN 0.502 nan 8.290 nan 0.000 0.534 170 I N 1.165 121.811 120.570 0.125 0.000 2.530 170 I HA -0.225 3.942 4.170 -0.006 0.000 0.257 170 I C 2.892 178.845 176.117 -0.274 0.000 1.179 170 I CA 1.461 62.751 61.300 -0.018 0.000 1.440 170 I CB 0.267 38.310 38.000 0.072 0.000 1.087 170 I HN 0.358 nan 8.210 nan 0.000 0.440 171 S N 0.649 116.069 115.700 -0.467 0.000 2.370 171 S HA -0.252 4.215 4.470 -0.006 0.000 0.226 171 S C 2.049 176.308 174.600 -0.568 0.000 1.033 171 S CA 0.974 58.809 58.200 -0.608 0.000 1.011 171 S CB -0.460 62.338 63.200 -0.671 0.000 0.852 171 S HN 0.350 nan 8.310 nan 0.000 0.457 172 R N 0.979 121.137 120.500 -0.570 0.000 2.081 172 R HA 0.203 4.539 4.340 -0.006 0.000 0.235 172 R C 2.305 178.195 176.300 -0.682 0.000 1.131 172 R CA 1.070 56.792 56.100 -0.629 0.000 0.960 172 R CB -1.232 28.828 30.300 -0.400 0.000 0.856 172 R HN 0.457 nan 8.270 nan 0.000 0.436 173 L N 0.173 120.858 121.223 -0.896 0.000 2.046 173 L HA -0.147 4.189 4.340 -0.006 0.000 0.208 173 L C 1.707 178.369 176.870 -0.347 0.000 1.077 173 L CA 2.012 56.353 54.840 -0.832 0.000 0.747 173 L CB -0.907 40.720 42.059 -0.720 0.000 0.896 173 L HN 0.179 nan 8.230 nan 0.000 0.432 174 T N -1.313 113.081 114.554 -0.267 0.000 2.759 174 T HA -0.203 4.143 4.350 -0.006 0.000 0.269 174 T C 1.384 176.078 174.700 -0.010 0.000 1.042 174 T CA 1.528 63.533 62.100 -0.158 0.000 1.140 174 T CB -0.400 68.342 68.868 -0.211 0.000 0.864 174 T HN 0.409 nan 8.240 nan 0.000 0.455 175 W N 1.498 122.648 121.300 -0.250 0.000 2.329 175 W HA 0.027 4.683 4.660 -0.006 0.000 0.324 175 W C 2.152 178.667 176.519 -0.007 0.000 1.222 175 W CA 0.250 57.547 57.345 -0.081 0.000 1.270 175 W CB -1.374 28.103 29.460 0.029 0.000 1.167 175 W HN 0.214 nan 8.180 nan 0.000 0.467 176 L N -0.557 120.806 121.223 0.234 0.000 2.013 176 L HA -0.287 4.050 4.340 -0.006 0.000 0.212 176 L C 2.201 179.163 176.870 0.155 0.000 1.073 176 L CA 1.357 56.339 54.840 0.236 0.000 0.753 176 L CB -1.526 40.616 42.059 0.139 0.000 0.890 176 L HN -0.167 nan 8.230 nan 0.000 0.432 177 V N -1.104 118.849 119.914 0.064 0.000 2.307 177 V HA -0.257 3.859 4.120 -0.006 0.000 0.245 177 V C 2.586 178.677 176.094 -0.005 0.000 1.045 177 V CA 2.003 64.335 62.300 0.054 0.000 1.024 177 V CB -0.242 31.619 31.823 0.063 0.000 0.651 177 V HN 0.359 nan 8.190 nan 0.000 0.449 178 S N -0.166 115.521 115.700 -0.021 0.000 2.382 178 S HA -0.081 4.385 4.470 -0.006 0.000 0.228 178 S C 1.850 176.392 174.600 -0.095 0.000 1.027 178 S CA 1.422 59.606 58.200 -0.027 0.000 0.991 178 S CB -0.271 62.959 63.200 0.049 0.000 0.823 178 S HN 0.454 nan 8.310 nan 0.000 0.469 179 L N -1.038 120.052 121.223 -0.222 0.000 2.179 179 L HA 0.077 4.413 4.340 -0.006 0.000 0.208 179 L C 0.936 177.321 176.870 -0.808 0.000 1.096 179 L CA 1.069 55.505 54.840 -0.674 0.000 0.779 179 L CB -0.140 41.221 42.059 -1.163 0.000 0.922 179 L HN 0.308 nan 8.230 nan 0.000 0.443 180 F N -0.803 119.106 119.950 -0.068 0.000 2.781 180 F HA 0.457 4.981 4.527 -0.006 0.000 0.322 180 F C 1.155 176.919 175.800 -0.060 0.000 1.108 180 F CA -0.019 57.936 58.000 -0.075 0.000 1.179 180 F CB 0.128 39.073 39.000 -0.091 0.000 1.072 180 F HN 0.044 nan 8.300 nan 0.000 0.545 181 G N 0.829 109.654 108.800 0.042 0.000 2.660 181 G HA2 -0.204 3.752 3.960 -0.006 0.000 0.215 181 G HA3 -0.204 3.752 3.960 -0.006 0.000 0.215 181 G C -0.423 174.457 174.900 -0.033 0.000 1.345 181 G CA -0.974 44.115 45.100 -0.018 0.000 0.877 181 G HN 0.164 nan 8.290 nan 0.000 0.549 182 E N -0.296 119.820 120.200 -0.140 0.000 2.373 182 E HA 0.476 4.822 4.350 -0.006 0.000 0.267 182 E C 0.347 176.955 176.600 0.014 0.000 1.032 182 E CA 0.020 56.251 56.400 -0.282 0.000 0.889 182 E CB 0.604 29.947 29.700 -0.596 0.000 0.984 182 E HN 0.463 nan 8.360 nan 0.000 0.425 183 L N 1.287 122.682 121.223 0.288 0.000 2.319 183 L HA 0.498 4.834 4.340 -0.006 0.000 0.267 183 L C -0.088 176.899 176.870 0.196 0.000 1.011 183 L CA -0.894 54.069 54.840 0.204 0.000 0.818 183 L CB 1.863 44.026 42.059 0.172 0.000 1.316 183 L HN 0.517 nan 8.230 nan 0.000 0.432 184 S N 0.912 116.676 115.700 0.107 0.000 2.566 184 S HA 0.693 5.159 4.470 -0.006 0.000 0.298 184 S C -0.937 173.698 174.600 0.058 0.000 1.083 184 S CA -0.807 57.440 58.200 0.079 0.000 0.978 184 S CB 2.294 65.530 63.200 0.060 0.000 1.073 184 S HN 0.432 nan 8.310 nan 0.000 0.491 185 L N 2.889 124.140 121.223 0.047 0.000 2.265 185 L HA 0.530 4.866 4.340 -0.006 0.000 0.288 185 L C 0.339 177.230 176.870 0.036 0.000 1.058 185 L CA 0.035 54.903 54.840 0.046 0.000 0.809 185 L CB 1.002 43.085 42.059 0.039 0.000 1.179 185 L HN 0.698 nan 8.230 nan 0.000 0.429 186 V N 2.889 122.825 119.914 0.037 0.000 2.581 186 V HA 0.286 4.402 4.120 -0.006 0.000 0.240 186 V C 0.790 176.898 176.094 0.023 0.000 1.054 186 V CA 1.135 63.450 62.300 0.026 0.000 1.076 186 V CB 0.228 32.064 31.823 0.022 0.000 0.748 186 V HN 0.928 nan 8.190 nan 0.000 0.474 187 S N -1.307 114.410 115.700 0.028 0.000 2.636 187 S HA 0.805 5.272 4.470 -0.006 0.000 0.268 187 S C -1.313 173.303 174.600 0.027 0.000 1.159 187 S CA -0.001 58.212 58.200 0.023 0.000 0.815 187 S CB 1.940 65.149 63.200 0.015 0.000 1.130 187 S HN 1.221 nan 8.310 nan 0.000 0.471 188 A N 1.360 124.192 122.820 0.020 0.000 2.500 188 A HA 0.729 5.045 4.320 -0.006 0.000 0.291 188 A C -0.347 177.246 177.584 0.014 0.000 1.048 188 A CA -0.149 51.898 52.037 0.017 0.000 0.791 188 A CB 0.814 19.833 19.000 0.032 0.000 1.309 188 A HN 1.819 nan 8.150 nan 0.000 0.397 189 T N -0.171 114.383 114.554 -0.000 0.000 2.932 189 T HA 0.815 5.161 4.350 -0.006 0.000 0.289 189 T C -0.538 174.158 174.700 -0.007 0.000 1.039 189 T CA -0.759 61.343 62.100 0.002 0.000 1.024 189 T CB 1.673 70.538 68.868 -0.005 0.000 1.090 189 T HN 1.593 nan 8.240 nan 0.000 0.496 190 L N 0.078 121.305 121.223 0.007 0.000 2.516 190 L HA 0.791 5.128 4.340 -0.006 0.000 0.267 190 L C -0.491 176.378 176.870 -0.001 0.000 0.957 190 L CA -0.400 54.439 54.840 -0.003 0.000 0.860 190 L CB 1.298 43.385 42.059 0.047 0.000 1.265 190 L HN 1.051 nan 8.230 nan 0.000 0.403 191 E N 2.786 122.974 120.200 -0.020 0.000 2.214 191 E HA 0.853 5.200 4.350 -0.006 0.000 0.274 191 E C -0.406 176.184 176.600 -0.016 0.000 0.977 191 E CA 0.303 56.694 56.400 -0.014 0.000 0.827 191 E CB 1.755 31.443 29.700 -0.020 0.000 1.130 191 E HN 1.018 nan 8.360 nan 0.000 0.394 200 K N 4.408 124.763 120.400 -0.074 0.000 2.535 200 K HA 0.580 4.897 4.320 -0.006 0.000 0.250 200 K C -1.762 174.766 176.600 -0.119 0.000 0.948 200 K CA -0.475 55.757 56.287 -0.092 0.000 0.796 200 K CB 2.322 34.783 32.500 -0.066 0.000 1.216 200 K HN 0.904 nan 8.250 nan 0.000 0.432 201 M N 3.638 123.128 119.600 -0.183 0.000 2.114 201 M HA 0.291 4.767 4.480 -0.006 0.000 0.332 201 M C -1.230 174.929 176.300 -0.234 0.000 1.014 201 M CA -0.197 54.963 55.300 -0.233 0.000 0.956 201 M CB 1.609 33.976 32.600 -0.390 0.000 1.551 201 M HN 0.509 nan 8.290 nan 0.000 0.427 202 T N 4.693 119.159 114.554 -0.148 0.000 2.770 202 T HA 0.528 4.874 4.350 -0.006 0.000 0.297 202 T C -0.622 174.030 174.700 -0.080 0.000 0.997 202 T CA -0.395 61.645 62.100 -0.102 0.000 0.949 202 T CB 0.809 69.649 68.868 -0.047 0.000 0.941 202 T HN 0.492 nan 8.240 nan 0.000 0.457 203 V N 2.791 122.664 119.914 -0.068 0.000 2.667 203 V HA 0.518 4.635 4.120 -0.006 0.000 0.308 203 V C -0.166 175.984 176.094 0.094 0.000 1.048 203 V CA -0.816 61.495 62.300 0.019 0.000 0.928 203 V CB 1.950 33.808 31.823 0.059 0.000 1.004 203 V HN 0.922 nan 8.190 nan 0.000 0.444 204 C N 5.198 124.548 119.300 0.084 0.000 2.322 204 C HA 0.740 5.196 4.460 -0.006 0.000 0.324 204 C C -0.141 174.898 174.990 0.082 0.000 1.249 204 C CA -0.680 58.383 59.018 0.076 0.000 1.453 204 C CB 0.031 27.796 27.740 0.041 0.000 2.145 204 C HN 0.715 nan 8.230 nan 0.000 0.466 205 L N 2.562 123.837 121.223 0.087 0.000 2.319 205 L HA 0.913 5.249 4.340 -0.006 0.000 0.267 205 L C 0.244 177.135 176.870 0.035 0.000 1.011 205 L CA -0.227 54.658 54.840 0.074 0.000 0.818 205 L CB 1.364 43.484 42.059 0.100 0.000 1.316 205 L HN 0.730 nan 8.230 nan 0.000 0.432 206 E N -0.242 119.975 120.200 0.029 0.000 2.312 206 E HA 0.635 4.982 4.350 -0.006 0.000 0.267 206 E C -0.429 176.178 176.600 0.011 0.000 0.894 206 E CA -0.449 55.954 56.400 0.004 0.000 0.773 206 E CB 1.907 31.609 29.700 0.003 0.000 1.241 206 E HN 0.666 nan 8.360 nan 0.000 0.432 207 T N -2.695 111.851 114.554 -0.013 0.000 2.862 207 T HA 0.540 4.886 4.350 -0.006 0.000 0.276 207 T C 1.541 176.243 174.700 0.004 0.000 0.974 207 T CA 0.787 62.889 62.100 0.003 0.000 0.966 207 T CB 0.982 69.838 68.868 -0.019 0.000 1.072 207 T HN 0.995 nan 8.240 nan 0.000 0.538 208 E N 0.309 120.513 120.200 0.007 0.000 2.097 208 E HA -0.099 4.247 4.350 -0.006 0.000 0.196 208 E C 2.234 178.832 176.600 -0.003 0.000 1.000 208 E CA 2.373 58.772 56.400 -0.001 0.000 0.804 208 E CB -1.662 28.032 29.700 -0.010 0.000 0.740 208 E HN 1.022 nan 8.360 nan 0.000 0.454 209 K N 0.302 120.700 120.400 -0.004 0.000 2.569 209 K HA 0.140 4.456 4.320 -0.006 0.000 0.193 209 K C 1.157 177.749 176.600 -0.012 0.000 1.026 209 K CA 0.752 57.035 56.287 -0.006 0.000 1.093 209 K CB -0.404 32.095 32.500 -0.002 0.000 0.849 209 K HN 0.285 nan 8.250 nan 0.000 0.509 210 K N 0.172 120.563 120.400 -0.014 0.000 3.167 210 K HA -0.106 4.210 4.320 -0.006 0.000 0.272 210 K C -0.169 176.413 176.600 -0.031 0.000 1.137 210 K CA 1.014 57.292 56.287 -0.016 0.000 0.800 210 K CB -2.657 29.837 32.500 -0.010 0.000 1.253 210 K HN 0.826 nan 8.250 nan 0.000 0.497 211 S N 0.433 116.103 115.700 -0.050 0.000 2.489 211 S HA 0.670 5.136 4.470 -0.006 0.000 0.291 211 S C -2.637 171.904 174.600 -0.098 0.000 1.151 211 S CA -1.333 56.820 58.200 -0.078 0.000 1.082 211 S CB 2.146 65.285 63.200 -0.102 0.000 1.019 211 S HN -0.087 nan 8.310 nan 0.000 0.492 212 P HA 0.384 nan 4.420 nan 0.000 0.276 212 P C -1.156 176.085 177.300 -0.098 0.000 1.235 212 P CA -0.322 62.734 63.100 -0.073 0.000 0.772 212 P CB 0.464 32.128 31.700 -0.060 0.000 0.871 213 L N 2.139 123.328 121.223 -0.057 0.000 2.341 213 L HA 0.511 4.848 4.340 -0.006 0.000 0.278 213 L C 0.394 177.302 176.870 0.063 0.000 1.005 213 L CA -0.510 54.315 54.840 -0.024 0.000 0.818 213 L CB 2.010 44.050 42.059 -0.031 0.000 1.259 213 L HN 0.312 nan 8.230 nan 0.000 0.418 214 S N 2.441 118.200 115.700 0.099 0.000 2.509 214 S HA 0.595 5.062 4.470 -0.006 0.000 0.297 214 S C -1.682 173.077 174.600 0.264 0.000 1.118 214 S CA -0.430 57.856 58.200 0.145 0.000 1.074 214 S CB 1.089 64.344 63.200 0.091 0.000 1.038 214 S HN 0.481 nan 8.310 nan 0.000 0.498 215 W N 6.560 127.888 121.300 0.045 0.000 2.715 215 W HA 0.673 5.329 4.660 -0.007 0.000 0.331 215 W C -2.093 174.445 176.519 0.033 0.000 1.031 215 W CA -1.610 55.767 57.345 0.053 0.000 1.237 215 W CB 0.559 30.047 29.460 0.045 0.000 1.378 215 W HN 0.554 nan 8.180 nan 0.000 0.454 216 I N 5.973 126.627 120.570 0.140 0.000 2.498 216 I HA 0.255 4.422 4.170 -0.006 0.000 0.290 216 I C -0.198 175.865 176.117 -0.089 0.000 1.032 216 I CA -0.965 60.277 61.300 -0.095 0.000 1.073 216 I CB 2.141 40.140 38.000 -0.003 0.000 1.251 216 I HN 0.186 nan 8.210 nan 0.000 0.426 217 E N 5.165 125.218 120.200 -0.246 0.000 2.145 217 E HA 0.486 4.833 4.350 -0.006 0.000 0.270 217 E C -0.437 176.109 176.600 -0.089 0.000 0.906 217 E CA -0.326 56.015 56.400 -0.099 0.000 0.761 217 E CB 2.053 31.626 29.700 -0.212 0.000 1.116 217 E HN 0.729 nan 8.360 nan 0.000 0.408 218 E N 2.777 122.960 120.200 -0.028 0.000 2.176 218 E HA 0.446 4.793 4.350 -0.006 0.000 0.267 218 E C -0.691 175.884 176.600 -0.041 0.000 0.893 218 E CA -0.771 55.599 56.400 -0.050 0.000 0.761 218 E CB 1.717 31.387 29.700 -0.050 0.000 1.133 218 E HN 0.235 nan 8.360 nan 0.000 0.409 219 K N 0.937 121.308 120.400 -0.047 0.000 2.507 219 K HA 0.713 5.029 4.320 -0.006 0.000 0.252 219 K C -0.465 176.112 176.600 -0.038 0.000 0.943 219 K CA -0.640 55.624 56.287 -0.038 0.000 0.808 219 K CB 2.178 34.659 32.500 -0.032 0.000 1.142 219 K HN 0.759 nan 8.250 nan 0.000 0.426 220 G N 2.775 111.553 108.800 -0.038 0.000 2.608 220 G HA2 0.482 4.438 3.960 -0.006 0.000 0.291 220 G HA3 0.482 4.438 3.960 -0.006 0.000 0.291 220 G C -3.200 171.681 174.900 -0.031 0.000 1.425 220 G CA -0.988 44.093 45.100 -0.031 0.000 0.787 220 G HN 0.199 nan 8.290 nan 0.000 0.484 221 P HA 0.388 nan 4.420 nan 0.000 0.274 221 P C 0.967 178.251 177.300 -0.027 0.000 1.231 221 P CA 1.284 64.370 63.100 -0.023 0.000 0.790 221 P CB 1.172 32.862 31.700 -0.016 0.000 0.951 222 G N -0.968 107.816 108.800 -0.027 0.000 2.168 222 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.263 222 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.263 222 G C 0.155 175.032 174.900 -0.038 0.000 0.977 222 G CA 0.216 45.299 45.100 -0.028 0.000 0.659 222 G HN 0.799 nan 8.290 nan 0.000 0.533 223 L N -0.469 120.726 121.223 -0.046 0.000 2.255 223 L HA 0.969 5.306 4.340 -0.006 0.000 0.289 223 L C 0.751 177.575 176.870 -0.077 0.000 1.046 223 L CA 0.100 54.901 54.840 -0.064 0.000 0.816 223 L CB -0.163 41.854 42.059 -0.070 0.000 1.197 223 L HN 1.273 nan 8.230 nan 0.000 0.427 224 K N 2.917 123.268 120.400 -0.081 0.000 2.349 224 K HA 0.431 4.748 4.320 -0.006 0.000 0.289 224 K C 0.604 177.120 176.600 -0.140 0.000 1.064 224 K CA -0.425 55.810 56.287 -0.087 0.000 0.947 224 K CB -0.114 32.345 32.500 -0.068 0.000 1.007 224 K HN 0.984 nan 8.250 nan 0.000 0.478 225 R N 1.302 121.713 120.500 -0.147 0.000 2.730 225 R HA 0.081 4.417 4.340 -0.006 0.000 0.327 225 R C 0.382 176.500 176.300 -0.303 0.000 0.825 225 R CA 1.762 57.715 56.100 -0.244 0.000 1.130 225 R CB -0.796 29.437 30.300 -0.112 0.000 0.883 225 R HN 1.017 nan 8.270 nan 0.000 0.407 226 N N 2.715 121.101 118.700 -0.523 0.000 2.494 226 N HA 0.506 5.243 4.740 -0.006 0.000 0.270 226 N C -1.442 173.778 175.510 -0.483 0.000 1.285 226 N CA -0.883 51.947 53.050 -0.367 0.000 0.812 226 N CB 1.637 40.003 38.487 -0.202 0.000 1.557 226 N HN 0.545 nan 8.380 nan 0.000 0.487 227 R N 0.610 121.018 120.500 -0.154 0.000 2.621 227 R HA 0.712 5.049 4.340 -0.006 0.000 0.292 227 R C -1.827 174.498 176.300 0.041 0.000 0.969 227 R CA -0.485 55.634 56.100 0.033 0.000 0.887 227 R CB 1.220 31.635 30.300 0.193 0.000 1.180 227 R HN 0.624 nan 8.270 nan 0.000 0.450 228 Y N 3.885 124.223 120.300 0.063 0.000 2.457 228 Y HA 0.618 5.164 4.550 -0.006 0.000 0.343 228 Y C -0.356 175.573 175.900 0.050 0.000 0.994 228 Y CA -1.298 56.825 58.100 0.040 0.000 1.031 228 Y CB 2.166 40.635 38.460 0.014 0.000 1.246 228 Y HN 0.668 nan 8.280 nan 0.000 0.449 229 L N 2.193 123.412 121.223 -0.008 0.000 2.493 229 L HA 0.780 5.116 4.340 -0.006 0.000 0.265 229 L C -0.851 175.879 176.870 -0.233 0.000 0.954 229 L CA -0.193 54.573 54.840 -0.122 0.000 0.844 229 L CB 2.210 44.200 42.059 -0.115 0.000 1.302 229 L HN 0.670 nan 8.230 nan 0.000 0.405 230 S N 4.178 119.700 115.700 -0.297 0.000 2.776 230 S HA 0.691 5.158 4.470 -0.006 0.000 0.284 230 S C -1.604 172.993 174.600 -0.006 0.000 1.160 230 S CA -0.367 57.754 58.200 -0.132 0.000 1.051 230 S CB 0.487 63.719 63.200 0.052 0.000 1.037 230 S HN 0.383 nan 8.310 nan 0.000 0.485 231 F N 3.503 123.535 119.950 0.137 0.000 2.495 231 F HA 0.547 5.070 4.527 -0.006 0.000 0.327 231 F C 0.221 175.886 175.800 -0.225 0.000 1.103 231 F CA -0.902 57.057 58.000 -0.068 0.000 0.949 231 F CB 1.401 40.356 39.000 -0.076 0.000 1.142 231 F HN 0.520 nan 8.300 nan 0.000 0.457 232 H N 2.699 121.508 119.070 -0.435 0.000 2.489 232 H HA 0.633 5.185 4.556 -0.006 0.000 0.343 232 H C -1.003 173.947 175.328 -0.630 0.000 1.086 232 H CA -0.989 54.837 56.048 -0.370 0.000 1.198 232 H CB 1.161 30.828 29.762 -0.159 0.000 1.490 232 H HN 0.331 nan 8.280 nan 0.000 0.504 233 F N -0.057 119.974 119.950 0.134 0.000 2.639 233 F HA 0.440 4.964 4.527 -0.006 0.000 0.339 233 F C 1.656 177.489 175.800 0.054 0.000 1.071 233 F CA -0.950 57.096 58.000 0.077 0.000 0.994 233 F CB 0.576 39.612 39.000 0.061 0.000 1.341 233 F HN 0.507 nan 8.300 nan 0.000 0.498 234 K N -0.478 120.065 120.400 0.238 0.000 2.209 234 K HA -0.074 4.242 4.320 -0.006 0.000 0.204 234 K C 1.497 178.167 176.600 0.116 0.000 1.048 234 K CA 1.973 58.340 56.287 0.132 0.000 0.940 234 K CB -1.420 31.136 32.500 0.092 0.000 0.729 234 K HN 0.666 nan 8.250 nan 0.000 0.451 235 S N -1.779 114.006 115.700 0.142 0.000 2.458 235 S HA 0.443 4.910 4.470 -0.006 0.000 0.223 235 S C 1.223 175.880 174.600 0.095 0.000 1.019 235 S CA 0.261 58.513 58.200 0.086 0.000 0.937 235 S CB 0.246 63.465 63.200 0.033 0.000 0.788 235 S HN 1.216 nan 8.310 nan 0.000 0.511 236 G N 0.376 109.273 108.800 0.161 0.000 2.345 236 G HA2 0.433 4.389 3.960 -0.006 0.000 0.285 236 G HA3 0.433 4.389 3.960 -0.006 0.000 0.285 236 G C -1.498 173.521 174.900 0.199 0.000 1.297 236 G CA -0.327 44.848 45.100 0.126 0.000 0.875 236 G HN 0.640 nan 8.290 nan 0.000 0.506 237 S N -1.414 114.341 115.700 0.092 0.000 2.667 237 S HA 0.817 5.284 4.470 -0.006 0.000 0.292 237 S C -1.360 173.311 174.600 0.118 0.000 1.126 237 S CA -0.773 57.437 58.200 0.015 0.000 0.881 237 S CB 2.245 65.172 63.200 -0.455 0.000 1.132 237 S HN 1.522 nan 8.310 nan 0.000 0.492 238 L N 0.654 121.968 121.223 0.152 0.000 2.415 238 L HA 0.733 5.070 4.340 -0.006 0.000 0.268 238 L C 0.567 177.470 176.870 0.055 0.000 0.984 238 L CA 0.188 55.135 54.840 0.177 0.000 0.853 238 L CB 0.783 43.065 42.059 0.372 0.000 1.215 238 L HN 1.027 nan 8.230 nan 0.000 0.419 239 E N 3.625 123.839 120.200 0.022 0.000 2.276 239 E HA 0.224 4.570 4.350 -0.006 0.000 0.193 239 E C 0.218 176.811 176.600 -0.013 0.000 0.983 239 E CA 0.704 57.102 56.400 -0.003 0.000 0.861 239 E CB -0.084 29.617 29.700 0.001 0.000 0.817 239 E HN 0.746 nan 8.360 nan 0.000 0.485 240 N N -0.922 117.778 118.700 -0.000 0.000 2.262 240 N HA 0.452 5.188 4.740 -0.006 0.000 0.295 240 N C -1.384 174.123 175.510 -0.005 0.000 1.161 240 N CA -0.615 52.428 53.050 -0.011 0.000 0.767 240 N CB 2.602 41.076 38.487 -0.021 0.000 1.499 240 N HN 0.100 nan 8.380 nan 0.000 0.476 241 V N 3.177 123.080 119.914 -0.019 0.000 2.508 241 V HA 0.187 4.303 4.120 -0.006 0.000 0.281 241 V C -1.563 174.412 176.094 -0.199 0.000 1.041 241 V CA -0.979 61.249 62.300 -0.120 0.000 1.016 241 V CB 0.795 32.593 31.823 -0.043 0.000 0.984 241 V HN 0.605 nan 8.190 nan 0.000 0.478 242 P HA 0.074 nan 4.420 nan 0.000 0.275 242 P C -0.252 176.916 177.300 -0.221 0.000 1.266 242 P CA -0.617 62.335 63.100 -0.245 0.000 0.793 242 P CB 0.375 31.919 31.700 -0.260 0.000 1.074 243 N N -0.383 118.238 118.700 -0.131 0.000 2.434 243 N HA 0.114 4.851 4.740 -0.006 0.000 0.268 243 N C 0.215 175.663 175.510 -0.104 0.000 1.256 243 N CA -0.120 52.878 53.050 -0.087 0.000 0.914 243 N CB 0.016 38.474 38.487 -0.048 0.000 1.088 243 N HN 0.294 nan 8.380 nan 0.000 0.478 244 V N 1.827 121.689 119.914 -0.087 0.000 2.991 244 V HA 0.396 4.512 4.120 -0.006 0.000 0.355 244 V C 0.853 176.945 176.094 -0.004 0.000 1.384 244 V CA 0.267 62.528 62.300 -0.065 0.000 1.171 244 V CB -0.257 31.507 31.823 -0.098 0.000 1.190 244 V HN 0.949 nan 8.190 nan 0.000 0.540 245 G N -0.022 108.780 108.800 0.002 0.000 2.796 245 G HA2 0.250 4.207 3.960 -0.006 0.000 0.571 245 G HA3 0.250 4.207 3.960 -0.006 0.000 0.571 245 G C -0.135 174.788 174.900 0.040 0.000 1.370 245 G CA 0.253 45.366 45.100 0.023 0.000 0.856 245 G HN 1.913 nan 8.290 nan 0.000 0.538 246 V N -1.333 118.609 119.914 0.046 0.000 2.716 246 V HA 0.716 4.833 4.120 -0.006 0.000 0.304 246 V C 0.664 176.802 176.094 0.072 0.000 1.053 246 V CA -1.183 61.153 62.300 0.059 0.000 0.984 246 V CB 1.632 33.487 31.823 0.053 0.000 1.021 246 V HN 0.869 nan 8.190 nan 0.000 0.467 247 N N 2.233 120.986 118.700 0.088 0.000 2.407 247 N HA 0.320 5.056 4.740 -0.006 0.000 0.250 247 N C 0.040 175.602 175.510 0.087 0.000 1.236 247 N CA 0.682 53.790 53.050 0.096 0.000 0.879 247 N CB 0.676 39.229 38.487 0.110 0.000 1.088 247 N HN 1.095 nan 8.380 nan 0.000 0.450 248 K N 1.048 121.498 120.400 0.083 0.000 2.535 248 K HA 0.320 4.636 4.320 -0.006 0.000 0.253 248 K C 0.148 176.794 176.600 0.077 0.000 0.953 248 K CA -0.774 55.559 56.287 0.077 0.000 0.863 248 K CB -0.156 32.385 32.500 0.068 0.000 1.111 248 K HN 0.624 nan 8.250 nan 0.000 0.431 249 N N 1.550 120.302 118.700 0.087 0.000 2.735 249 N HA -0.212 4.524 4.740 -0.006 0.000 0.248 249 N C 1.238 176.801 175.510 0.089 0.000 1.083 249 N CA 1.061 54.160 53.050 0.083 0.000 0.703 249 N CB -1.381 37.123 38.487 0.027 0.000 1.005 249 N HN 0.953 nan 8.380 nan 0.000 0.550 250 I N -3.592 117.033 120.570 0.092 0.000 2.194 250 I HA -0.296 3.870 4.170 -0.006 0.000 0.246 250 I C 1.903 178.001 176.117 -0.031 0.000 1.093 250 I CA 1.639 62.947 61.300 0.013 0.000 1.355 250 I CB -0.651 37.327 38.000 -0.036 0.000 1.046 250 I HN -0.059 nan 8.210 nan 0.000 0.413 251 F N 1.062 121.028 119.950 0.026 0.000 2.075 251 F HA -0.182 4.341 4.527 -0.007 0.000 0.297 251 F C 2.459 178.261 175.800 0.003 0.000 1.113 251 F CA 1.979 59.987 58.000 0.013 0.000 1.218 251 F CB -0.711 38.292 39.000 0.005 0.000 0.984 251 F HN 0.096 nan 8.300 nan 0.000 0.472 252 L N 0.688 122.010 121.223 0.165 0.000 2.012 252 L HA -0.236 4.101 4.340 -0.006 0.000 0.210 252 L C 2.109 179.008 176.870 0.047 0.000 1.073 252 L CA 1.918 56.785 54.840 0.046 0.000 0.748 252 L CB -0.755 41.231 42.059 -0.122 0.000 0.891 252 L HN 0.024 nan 8.230 nan 0.000 0.431 253 K N -0.780 119.646 120.400 0.044 0.000 2.152 253 K HA -0.214 4.102 4.320 -0.006 0.000 0.206 253 K C 1.962 178.602 176.600 0.066 0.000 1.048 253 K CA 1.496 57.813 56.287 0.050 0.000 0.933 253 K CB -0.342 32.186 32.500 0.047 0.000 0.721 253 K HN 0.533 nan 8.250 nan 0.000 0.447 254 D N 0.732 121.167 120.400 0.058 0.000 2.149 254 D HA -0.175 4.461 4.640 -0.006 0.000 0.201 254 D C 1.932 178.282 176.300 0.082 0.000 0.972 254 D CA 0.858 54.911 54.000 0.088 0.000 0.835 254 D CB 0.271 41.100 40.800 0.048 0.000 0.966 254 D HN 0.238 nan 8.370 nan 0.000 0.476 255 Q N 0.547 120.390 119.800 0.071 0.000 2.135 255 Q HA -0.217 4.119 4.340 -0.006 0.000 0.204 255 Q C 1.889 177.957 176.000 0.113 0.000 0.981 255 Q CA 1.627 57.480 55.803 0.084 0.000 0.856 255 Q CB -0.083 28.744 28.738 0.149 0.000 0.902 255 Q HN 0.168 nan 8.270 nan 0.000 0.425 256 N N -0.088 118.667 118.700 0.090 0.000 2.166 256 N HA -0.146 4.590 4.740 -0.006 0.000 0.186 256 N C 1.603 177.148 175.510 0.060 0.000 1.019 256 N CA 1.453 54.543 53.050 0.068 0.000 0.856 256 N CB -0.112 38.413 38.487 0.064 0.000 0.993 256 N HN 0.304 nan 8.380 nan 0.000 0.426 257 I N -0.565 120.072 120.570 0.112 0.000 2.226 257 I HA -0.242 3.924 4.170 -0.006 0.000 0.245 257 I C 1.817 177.995 176.117 0.102 0.000 1.100 257 I CA 0.900 62.319 61.300 0.198 0.000 1.374 257 I CB -0.377 37.771 38.000 0.246 0.000 1.057 257 I HN 0.181 nan 8.210 nan 0.000 0.413 258 F N 1.300 121.077 119.950 -0.289 0.000 2.102 258 F HA -0.196 4.326 4.527 -0.008 0.000 0.298 258 F C 2.349 177.987 175.800 -0.271 0.000 1.105 258 F CA 1.566 59.288 58.000 -0.463 0.000 1.239 258 F CB -0.447 38.194 39.000 -0.599 0.000 0.991 258 F HN -0.232 nan 8.300 nan 0.000 0.474 259 V N 0.287 120.077 119.914 -0.206 0.000 2.407 259 V HA -0.325 3.791 4.120 -0.006 0.000 0.248 259 V C 2.300 178.156 176.094 -0.397 0.000 1.055 259 V CA 2.194 64.277 62.300 -0.362 0.000 1.049 259 V CB -0.816 30.901 31.823 -0.176 0.000 0.662 259 V HN 0.406 nan 8.190 nan 0.000 0.455 260 Q N -0.445 119.191 119.800 -0.273 0.000 2.170 260 Q HA -0.201 4.135 4.340 -0.006 0.000 0.203 260 Q C 2.323 178.151 176.000 -0.287 0.000 0.976 260 Q CA 1.394 56.998 55.803 -0.331 0.000 0.858 260 Q CB -0.105 28.391 28.738 -0.403 0.000 0.907 260 Q HN 0.629 nan 8.270 nan 0.000 0.433 261 K N 0.362 120.668 120.400 -0.157 0.000 2.025 261 K HA -0.094 4.222 4.320 -0.006 0.000 0.207 261 K C 2.025 178.439 176.600 -0.310 0.000 1.049 261 K CA 0.961 57.184 56.287 -0.108 0.000 0.933 261 K CB -0.140 32.328 32.500 -0.054 0.000 0.714 261 K HN 0.146 nan 8.250 nan 0.000 0.438 262 L N 1.068 121.926 121.223 -0.608 0.000 2.129 262 L HA -0.191 4.145 4.340 -0.006 0.000 0.212 262 L C 1.862 178.542 176.870 -0.318 0.000 1.087 262 L CA 1.080 55.513 54.840 -0.678 0.000 0.757 262 L CB -0.408 40.951 42.059 -1.167 0.000 0.896 262 L HN 0.198 nan 8.230 nan 0.000 0.434 263 L N -0.492 120.565 121.223 -0.276 0.000 2.653 263 L HA 0.234 4.571 4.340 -0.006 0.000 0.231 263 L C 1.371 178.161 176.870 -0.133 0.000 1.153 263 L CA 0.276 55.017 54.840 -0.164 0.000 0.933 263 L CB -0.403 41.511 42.059 -0.240 0.000 1.175 263 L HN 0.421 nan 8.230 nan 0.000 0.473 264 G N 0.557 109.285 108.800 -0.121 0.000 2.179 264 G HA2 -0.329 3.628 3.960 -0.006 0.000 0.257 264 G HA3 -0.329 3.628 3.960 -0.006 0.000 0.257 264 G C 0.720 175.557 174.900 -0.104 0.000 1.010 264 G CA 0.401 45.462 45.100 -0.065 0.000 0.736 264 G HN 0.527 nan 8.290 nan 0.000 0.513 265 Q N -1.503 118.159 119.800 -0.229 0.000 2.444 265 Q HA 0.280 4.617 4.340 -0.006 0.000 0.206 265 Q C 0.247 175.999 176.000 -0.413 0.000 0.948 265 Q CA 0.281 55.885 55.803 -0.333 0.000 0.946 265 Q CB 0.233 28.699 28.738 -0.453 0.000 1.027 265 Q HN 0.583 nan 8.270 nan 0.000 0.513 266 F N 0.210 120.137 119.950 -0.038 0.000 2.432 266 F HA 0.220 4.743 4.527 -0.007 0.000 0.329 266 F C 0.842 176.635 175.800 -0.012 0.000 1.076 266 F CA -1.281 56.707 58.000 -0.020 0.000 1.018 266 F CB 1.139 40.133 39.000 -0.009 0.000 1.201 266 F HN -0.197 nan 8.300 nan 0.000 0.489 267 S N 0.526 116.361 115.700 0.225 0.000 2.614 267 S HA 0.406 4.872 4.470 -0.006 0.000 0.265 267 S C 1.006 175.660 174.600 0.089 0.000 1.303 267 S CA -0.035 58.232 58.200 0.112 0.000 1.000 267 S CB 1.234 64.481 63.200 0.078 0.000 0.935 267 S HN 0.789 nan 8.310 nan 0.000 0.551 268 E N 1.676 121.907 120.200 0.053 0.000 2.077 268 E HA -0.090 4.257 4.350 -0.006 0.000 0.193 268 E C 2.381 178.986 176.600 0.008 0.000 0.989 268 E CA 2.239 58.658 56.400 0.032 0.000 0.800 268 E CB -1.924 27.789 29.700 0.023 0.000 0.746 268 E HN 1.024 nan 8.360 nan 0.000 0.452 269 K N 0.845 121.248 120.400 0.006 0.000 2.059 269 K HA -0.271 4.045 4.320 -0.006 0.000 0.212 269 K C 2.178 178.761 176.600 -0.028 0.000 1.050 269 K CA 2.004 58.284 56.287 -0.012 0.000 0.927 269 K CB -0.821 31.675 32.500 -0.007 0.000 0.714 269 K HN 0.719 nan 8.250 nan 0.000 0.447 270 E N 0.038 120.231 120.200 -0.012 0.000 2.015 270 E HA 0.001 4.347 4.350 -0.006 0.000 0.191 270 E C 2.261 178.801 176.600 -0.100 0.000 0.991 270 E CA 1.112 57.477 56.400 -0.057 0.000 0.802 270 E CB -0.207 29.471 29.700 -0.036 0.000 0.759 270 E HN 0.438 nan 8.360 nan 0.000 0.447 271 L N 0.782 121.970 121.223 -0.058 0.000 2.081 271 L HA -0.259 4.078 4.340 -0.006 0.000 0.212 271 L C 2.553 179.367 176.870 -0.092 0.000 1.080 271 L CA 1.094 55.902 54.840 -0.053 0.000 0.754 271 L CB -0.531 41.547 42.059 0.032 0.000 0.893 271 L HN 0.185 nan 8.230 nan 0.000 0.433 272 A N 0.008 122.775 122.820 -0.088 0.000 1.858 272 A HA -0.214 4.102 4.320 -0.006 0.000 0.216 272 A C 2.564 180.061 177.584 -0.145 0.000 1.190 272 A CA 1.872 53.835 52.037 -0.123 0.000 0.617 272 A CB -0.859 18.089 19.000 -0.086 0.000 0.827 272 A HN 0.407 nan 8.150 nan 0.000 0.443 273 A N -0.572 122.177 122.820 -0.119 0.000 1.917 273 A HA -0.247 4.069 4.320 -0.006 0.000 0.219 273 A C 2.055 179.554 177.584 -0.142 0.000 1.182 273 A CA 1.993 53.957 52.037 -0.122 0.000 0.633 273 A CB -0.609 18.327 19.000 -0.106 0.000 0.819 273 A HN 0.686 nan 8.150 nan 0.000 0.448 274 E N -0.493 119.618 120.200 -0.148 0.000 2.031 274 E HA -0.201 4.146 4.350 -0.006 0.000 0.193 274 E C 2.316 178.822 176.600 -0.157 0.000 0.994 274 E CA 1.671 57.988 56.400 -0.138 0.000 0.800 274 E CB -0.088 29.546 29.700 -0.110 0.000 0.752 274 E HN 0.421 nan 8.360 nan 0.000 0.447 275 K N 0.992 121.224 120.400 -0.281 0.000 2.044 275 K HA -0.223 4.093 4.320 -0.006 0.000 0.210 275 K C 2.092 178.475 176.600 -0.363 0.000 1.049 275 K CA 2.063 57.999 56.287 -0.586 0.000 0.927 275 K CB -0.404 31.539 32.500 -0.928 0.000 0.713 275 K HN 0.247 nan 8.250 nan 0.000 0.443 276 K N 0.035 120.285 120.400 -0.251 0.000 2.032 276 K HA -0.180 4.137 4.320 -0.006 0.000 0.209 276 K C 2.541 179.090 176.600 -0.084 0.000 1.048 276 K CA 2.059 58.251 56.287 -0.159 0.000 0.927 276 K CB -0.318 32.100 32.500 -0.136 0.000 0.712 276 K HN 0.307 nan 8.250 nan 0.000 0.441 277 R N 0.693 121.139 120.500 -0.091 0.000 2.075 277 R HA -0.098 4.238 4.340 -0.006 0.000 0.232 277 R C 2.260 178.562 176.300 0.003 0.000 1.126 277 R CA 1.555 57.629 56.100 -0.044 0.000 0.963 277 R CB -0.320 29.920 30.300 -0.100 0.000 0.858 277 R HN 0.244 nan 8.270 nan 0.000 0.435 278 I N 1.101 121.663 120.570 -0.013 0.000 2.127 278 I HA -0.337 3.830 4.170 -0.006 0.000 0.241 278 I C 2.301 178.493 176.117 0.124 0.000 1.075 278 I CA 1.406 62.753 61.300 0.078 0.000 1.334 278 I CB -0.232 37.907 38.000 0.230 0.000 1.040 278 I HN 0.251 nan 8.210 nan 0.000 0.405 279 L N -0.385 120.894 121.223 0.093 0.000 2.083 279 L HA -0.261 4.075 4.340 -0.006 0.000 0.209 279 L C 2.691 179.616 176.870 0.092 0.000 1.083 279 L CA 1.328 56.230 54.840 0.102 0.000 0.752 279 L CB -0.880 41.194 42.059 0.025 0.000 0.899 279 L HN 0.352 nan 8.230 nan 0.000 0.433 280 H N -0.374 118.690 119.070 -0.010 0.000 2.319 280 H HA -0.216 4.336 4.556 -0.006 0.000 0.297 280 H C 2.286 177.613 175.328 -0.001 0.000 1.097 280 H CA 2.257 58.297 56.048 -0.013 0.000 1.285 280 H CB -0.274 29.465 29.762 -0.037 0.000 1.368 280 H HN 0.324 nan 8.280 nan 0.000 0.495 281 C N -0.107 119.148 119.300 -0.076 0.000 2.476 281 C HA -0.028 4.429 4.460 -0.006 0.000 0.278 281 C C 3.014 177.955 174.990 -0.081 0.000 1.274 281 C CA 0.755 59.695 59.018 -0.128 0.000 1.713 281 C CB -1.142 26.569 27.740 -0.048 0.000 2.039 281 C HN 0.545 nan 8.230 nan 0.000 0.484 282 L N 1.285 122.532 121.223 0.039 0.000 2.043 282 L HA -0.115 4.221 4.340 -0.006 0.000 0.212 282 L C 2.839 179.742 176.870 0.055 0.000 1.075 282 L CA 1.869 56.782 54.840 0.122 0.000 0.752 282 L CB -1.279 40.927 42.059 0.246 0.000 0.891 282 L HN 0.535 nan 8.230 nan 0.000 0.432 283 G N -0.057 108.755 108.800 0.020 0.000 2.476 283 G HA2 -0.263 3.693 3.960 -0.006 0.000 0.218 283 G HA3 -0.263 3.693 3.960 -0.006 0.000 0.218 283 G C 1.656 176.514 174.900 -0.070 0.000 1.164 283 G CA 0.764 45.861 45.100 -0.006 0.000 0.768 283 G HN 0.226 nan 8.290 nan 0.000 0.560 284 L N 0.531 121.656 121.223 -0.163 0.000 2.017 284 L HA -0.094 4.242 4.340 -0.006 0.000 0.208 284 L C 3.467 180.275 176.870 -0.103 0.000 1.073 284 L CA 1.161 55.915 54.840 -0.143 0.000 0.745 284 L CB -0.432 41.505 42.059 -0.204 0.000 0.894 284 L HN 0.335 nan 8.230 nan 0.000 0.432 285 A N -0.206 122.490 122.820 -0.206 0.000 1.915 285 A HA -0.358 3.958 4.320 -0.006 0.000 0.220 285 A C 2.164 179.532 177.584 -0.359 0.000 1.198 285 A CA 2.446 54.203 52.037 -0.466 0.000 0.647 285 A CB -0.734 17.521 19.000 -1.241 0.000 0.825 285 A HN 0.561 nan 8.150 nan 0.000 0.456 286 E N -0.846 119.260 120.200 -0.157 0.000 2.031 286 E HA -0.169 4.178 4.350 -0.006 0.000 0.193 286 E C 2.264 178.861 176.600 -0.005 0.000 0.994 286 E CA 1.845 58.286 56.400 0.067 0.000 0.800 286 E CB -0.304 29.488 29.700 0.154 0.000 0.752 286 E HN 0.624 nan 8.360 nan 0.000 0.447 287 E N 0.946 121.138 120.200 -0.013 0.000 2.130 287 E HA -0.213 4.133 4.350 -0.006 0.000 0.196 287 E C 1.868 178.460 176.600 -0.013 0.000 0.998 287 E CA 1.724 58.118 56.400 -0.010 0.000 0.806 287 E CB -0.931 28.765 29.700 -0.007 0.000 0.738 287 E HN 0.474 nan 8.360 nan 0.000 0.459 288 I N 0.032 120.599 120.570 -0.005 0.000 2.142 288 I HA -0.289 3.878 4.170 -0.006 0.000 0.240 288 I C 3.057 179.170 176.117 -0.006 0.000 1.078 288 I CA 1.897 63.217 61.300 0.035 0.000 1.343 288 I CB -0.236 37.821 38.000 0.094 0.000 1.046 288 I HN 0.388 nan 8.210 nan 0.000 0.405 289 Q N 1.378 121.090 119.800 -0.146 0.000 2.096 289 Q HA -0.275 4.061 4.340 -0.006 0.000 0.204 289 Q C 2.489 178.303 176.000 -0.309 0.000 0.982 289 Q CA 2.660 58.113 55.803 -0.582 0.000 0.850 289 Q CB -0.074 28.170 28.738 -0.823 0.000 0.901 289 Q HN 0.483 nan 8.270 nan 0.000 0.422 290 K N -0.183 120.126 120.400 -0.151 0.000 1.988 290 K HA -0.184 4.133 4.320 -0.006 0.000 0.221 290 K C 1.286 177.852 176.600 -0.057 0.000 1.053 290 K CA 1.773 58.010 56.287 -0.084 0.000 0.959 290 K CB -1.933 30.542 32.500 -0.041 0.000 0.728 290 K HN 0.336 nan 8.250 nan 0.000 0.447 291 Y N 0.000 120.282 120.300 -0.030 0.000 2.660 291 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 291 Y CA 0.000 58.096 58.100 -0.007 0.000 1.940 291 Y CB 0.000 38.464 38.460 0.007 0.000 1.050 291 Y HN 0.000 nan 8.280 nan 0.000 0.758