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 1tcd_1_B DATA FIRST_RESID 3 DATA SEQUENCE SKPQPIAAAN WKCNGSESLL VPLIETLNAA TFDHDVQCVV APTFLHIPMT DATA SEQUENCE KARLTNPKFQ IAAQNAITRS GAFTGEVSLQ ILKDYGISWV VLGHSERRLY DATA SEQUENCE YGETNEIVAE KVAQACAAGF HVIVCVGETN EEREAGRTAA VVLTQLAAVA DATA SEQUENCE QKLSKEAWSR VVIAYEPVWA IGTGKVATPQ QAQEVHELLR RWVRSKLGTD DATA SEQUENCE IAAQLRILYG GSVTAKNART LYQMRDINGF LVGGASLKPE FVEIIEATK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.614 174.600 0.023 0.000 1.055 3 S CA 0.000 58.212 58.200 0.021 0.000 1.107 3 S CB 0.000 63.206 63.200 0.010 0.000 0.593 4 K N 3.582 123.995 120.400 0.022 0.000 2.436 4 K HA 0.293 4.614 4.320 0.001 0.000 0.275 4 K C -2.282 174.350 176.600 0.054 0.000 0.999 4 K CA -0.925 55.376 56.287 0.023 0.000 0.980 4 K CB 0.285 32.787 32.500 0.004 0.000 0.919 4 K HN 0.416 nan 8.250 nan 0.000 0.484 5 P HA -0.063 nan 4.420 nan 0.000 0.275 5 P C -0.879 176.477 177.300 0.092 0.000 1.266 5 P CA -0.443 62.701 63.100 0.073 0.000 0.793 5 P CB 0.446 32.192 31.700 0.077 0.000 1.074 6 Q N 1.326 121.176 119.800 0.084 0.000 2.269 6 Q HA 0.038 4.378 4.340 0.001 0.000 0.300 6 Q C -1.906 174.142 176.000 0.080 0.000 1.070 6 Q CA -1.009 54.839 55.803 0.075 0.000 0.957 6 Q CB 0.025 28.793 28.738 0.050 0.000 1.131 6 Q HN 0.263 nan 8.270 nan 0.000 0.377 7 P HA 0.272 nan 4.420 nan 0.000 0.276 7 P C -0.725 176.561 177.300 -0.024 0.000 1.261 7 P CA -0.146 62.998 63.100 0.073 0.000 0.800 7 P CB 0.908 32.659 31.700 0.084 0.000 1.066 8 I N -0.162 120.387 120.570 -0.035 0.000 2.582 8 I HA 0.508 4.679 4.170 0.001 0.000 0.292 8 I C -0.504 175.568 176.117 -0.074 0.000 1.066 8 I CA -0.945 60.305 61.300 -0.084 0.000 1.053 8 I CB 2.173 40.166 38.000 -0.012 0.000 1.241 8 I HN 0.307 nan 8.210 nan 0.000 0.421 9 A N 5.026 127.780 122.820 -0.109 0.000 2.311 9 A HA 0.900 5.221 4.320 0.001 0.000 0.306 9 A C -0.671 176.973 177.584 0.100 0.000 1.189 9 A CA -0.459 51.607 52.037 0.048 0.000 0.791 9 A CB 1.111 20.049 19.000 -0.103 0.000 1.172 9 A HN 0.751 nan 8.150 nan 0.000 0.481 10 A N 1.875 124.807 122.820 0.186 0.000 2.342 10 A HA 0.810 5.131 4.320 0.001 0.000 0.323 10 A C 0.062 177.689 177.584 0.071 0.000 1.125 10 A CA -0.006 52.079 52.037 0.080 0.000 0.785 10 A CB 1.156 20.160 19.000 0.008 0.000 1.221 10 A HN 2.071 nan 8.150 nan 0.000 0.463 11 A N 2.551 125.281 122.820 -0.150 0.000 2.249 11 A HA 0.570 4.890 4.320 0.001 0.000 0.314 11 A C -0.209 177.147 177.584 -0.379 0.000 1.290 11 A CA -0.590 51.213 52.037 -0.389 0.000 0.893 11 A CB -0.028 18.528 19.000 -0.739 0.000 1.165 11 A HN 0.749 nan 8.150 nan 0.000 0.530 12 N N 3.026 121.610 118.700 -0.193 0.000 2.589 12 N HA 0.154 4.894 4.740 0.001 0.000 0.232 12 N C 0.032 175.521 175.510 -0.035 0.000 1.015 12 N CA -0.699 52.249 53.050 -0.169 0.000 0.931 12 N CB 0.177 38.602 38.487 -0.103 0.000 1.150 12 N HN 0.662 nan 8.380 nan 0.000 0.512 13 W N 3.527 124.744 121.300 -0.138 0.000 2.825 13 W HA 0.119 4.779 4.660 0.000 0.000 0.243 13 W C 1.011 177.467 176.519 -0.105 0.000 1.293 13 W CA -0.310 56.963 57.345 -0.120 0.000 1.403 13 W CB -0.732 28.669 29.460 -0.098 0.000 1.134 13 W HN 0.521 nan 8.180 nan 0.000 0.666 14 K N -1.093 119.328 120.400 0.035 0.000 2.009 14 K HA -0.352 3.968 4.320 0.001 0.000 0.262 14 K C 0.305 176.911 176.600 0.010 0.000 1.647 14 K CA 1.335 57.605 56.287 -0.028 0.000 0.655 14 K CB -1.601 30.881 32.500 -0.030 0.000 0.797 14 K HN 0.069 nan 8.250 nan 0.000 0.855 15 C N 3.448 122.752 119.300 0.007 0.000 2.379 15 C HA 0.328 4.788 4.460 0.001 0.000 0.476 15 C C -0.822 174.191 174.990 0.038 0.000 1.068 15 C CA -0.355 58.673 59.018 0.018 0.000 1.406 15 C CB -2.104 25.639 27.740 0.006 0.000 1.496 15 C HN 0.374 nan 8.230 nan 0.000 0.551 16 N N 1.737 120.480 118.700 0.071 0.000 2.331 16 N HA 0.738 5.478 4.740 0.001 0.000 0.280 16 N C -0.510 175.040 175.510 0.067 0.000 1.155 16 N CA 0.179 53.256 53.050 0.045 0.000 0.822 16 N CB 2.216 40.704 38.487 0.002 0.000 1.619 16 N HN 0.803 nan 8.380 nan 0.000 0.476 17 G N -0.135 108.663 108.800 -0.003 0.000 2.333 17 G HA2 0.363 4.323 3.960 0.001 0.000 0.330 17 G HA3 0.363 4.323 3.960 0.001 0.000 0.330 17 G C -1.603 173.209 174.900 -0.146 0.000 1.465 17 G CA -0.261 44.758 45.100 -0.135 0.000 0.996 17 G HN 1.043 nan 8.290 nan 0.000 0.655 18 S N -1.267 114.220 115.700 -0.354 0.000 2.597 18 S HA 0.566 5.037 4.470 0.001 0.000 0.274 18 S C 0.529 174.967 174.600 -0.270 0.000 1.132 18 S CA 0.462 58.531 58.200 -0.217 0.000 0.835 18 S CB 1.604 64.744 63.200 -0.100 0.000 1.092 18 S HN 1.338 nan 8.310 nan 0.000 0.457 19 E N 1.368 121.479 120.200 -0.149 0.000 2.058 19 E HA -0.177 4.173 4.350 0.001 0.000 0.194 19 E C 1.960 178.490 176.600 -0.116 0.000 0.997 19 E CA 1.874 58.205 56.400 -0.115 0.000 0.801 19 E CB -0.313 29.363 29.700 -0.040 0.000 0.746 19 E HN 0.707 nan 8.360 nan 0.000 0.450 20 S N 0.452 116.095 115.700 -0.095 0.000 2.365 20 S HA -0.212 4.259 4.470 0.001 0.000 0.225 20 S C 2.083 176.612 174.600 -0.118 0.000 1.039 20 S CA 1.464 59.612 58.200 -0.088 0.000 1.033 20 S CB -0.416 62.743 63.200 -0.068 0.000 0.887 20 S HN 0.490 nan 8.310 nan 0.000 0.447 21 L N 0.097 121.226 121.223 -0.158 0.000 2.131 21 L HA 0.183 4.524 4.340 0.001 0.000 0.206 21 L C 2.335 179.052 176.870 -0.256 0.000 1.087 21 L CA 1.014 55.737 54.840 -0.196 0.000 0.767 21 L CB -0.207 41.720 42.059 -0.220 0.000 0.917 21 L HN 0.385 nan 8.230 nan 0.000 0.441 22 L N -1.240 119.804 121.223 -0.298 0.000 2.109 22 L HA -0.143 4.198 4.340 0.001 0.000 0.207 22 L C 2.472 179.218 176.870 -0.205 0.000 1.086 22 L CA 0.491 55.126 54.840 -0.342 0.000 0.760 22 L CB -0.488 41.347 42.059 -0.372 0.000 0.910 22 L HN 0.072 nan 8.230 nan 0.000 0.437 23 V N 0.421 120.254 119.914 -0.135 0.000 2.287 23 V HA -0.183 3.938 4.120 0.001 0.000 0.248 23 V C -0.130 175.919 176.094 -0.075 0.000 1.053 23 V CA 2.098 64.351 62.300 -0.079 0.000 1.027 23 V CB -1.563 30.227 31.823 -0.055 0.000 0.646 23 V HN 0.335 nan 8.190 nan 0.000 0.447 24 P HA -0.151 nan 4.420 nan 0.000 0.215 24 P C 2.049 179.304 177.300 -0.075 0.000 1.153 24 P CA 1.392 64.448 63.100 -0.073 0.000 0.853 24 P CB -0.042 31.610 31.700 -0.079 0.000 0.788 25 L N -1.124 120.030 121.223 -0.115 0.000 2.046 25 L HA -0.150 4.191 4.340 0.001 0.000 0.208 25 L C 2.229 179.068 176.870 -0.051 0.000 1.077 25 L CA 1.599 56.374 54.840 -0.109 0.000 0.747 25 L CB -0.510 41.402 42.059 -0.244 0.000 0.896 25 L HN -0.080 nan 8.230 nan 0.000 0.432 26 I N -0.370 120.170 120.570 -0.049 0.000 2.315 26 I HA -0.298 3.873 4.170 0.001 0.000 0.248 26 I C 2.325 178.418 176.117 -0.039 0.000 1.117 26 I CA 1.106 62.399 61.300 -0.012 0.000 1.404 26 I CB -0.140 37.869 38.000 0.016 0.000 1.071 26 I HN 0.268 nan 8.210 nan 0.000 0.419 27 E N 0.201 120.379 120.200 -0.038 0.000 2.077 27 E HA -0.200 4.150 4.350 0.001 0.000 0.193 27 E C 2.100 178.678 176.600 -0.036 0.000 0.989 27 E CA 1.851 58.228 56.400 -0.037 0.000 0.800 27 E CB 0.027 29.706 29.700 -0.034 0.000 0.746 27 E HN 0.419 nan 8.360 nan 0.000 0.452 28 T N 0.960 115.498 114.554 -0.027 0.000 2.708 28 T HA -0.131 4.219 4.350 0.001 0.000 0.266 28 T C 1.846 176.544 174.700 -0.004 0.000 1.037 28 T CA 0.943 63.037 62.100 -0.009 0.000 1.146 28 T CB -0.161 68.715 68.868 0.014 0.000 0.865 28 T HN 0.107 nan 8.240 nan 0.000 0.435 29 L N 1.004 122.220 121.223 -0.013 0.000 2.093 29 L HA -0.055 4.286 4.340 0.001 0.000 0.208 29 L C 2.532 179.329 176.870 -0.122 0.000 1.085 29 L CA 0.820 55.625 54.840 -0.058 0.000 0.755 29 L CB -0.615 41.309 42.059 -0.224 0.000 0.904 29 L HN 0.157 nan 8.230 nan 0.000 0.435 30 N N 0.451 119.083 118.700 -0.115 0.000 2.223 30 N HA -0.124 4.616 4.740 0.001 0.000 0.185 30 N C 1.843 177.313 175.510 -0.066 0.000 1.016 30 N CA 1.480 54.477 53.050 -0.088 0.000 0.863 30 N CB -0.172 38.278 38.487 -0.063 0.000 0.983 30 N HN 0.320 nan 8.380 nan 0.000 0.429 31 A N 0.369 123.150 122.820 -0.064 0.000 2.016 31 A HA 0.327 4.648 4.320 0.001 0.000 0.217 31 A C 1.157 178.673 177.584 -0.113 0.000 1.162 31 A CA 0.616 52.612 52.037 -0.069 0.000 0.662 31 A CB -0.437 18.532 19.000 -0.053 0.000 0.812 31 A HN 0.278 nan 8.150 nan 0.000 0.450 32 A N -0.183 122.549 122.820 -0.147 0.000 2.425 32 A HA 0.514 4.835 4.320 0.001 0.000 0.249 32 A C 0.132 177.419 177.584 -0.495 0.000 1.084 32 A CA 0.330 52.169 52.037 -0.331 0.000 0.781 32 A CB -0.018 18.776 19.000 -0.343 0.000 1.019 32 A HN 0.225 nan 8.150 nan 0.000 0.490 33 T N 2.291 116.482 114.554 -0.605 0.000 2.824 33 T HA 0.583 4.934 4.350 0.001 0.000 0.282 33 T C -1.092 173.229 174.700 -0.632 0.000 0.993 33 T CA 0.072 61.892 62.100 -0.466 0.000 0.967 33 T CB 0.366 69.114 68.868 -0.201 0.000 0.960 33 T HN 0.343 nan 8.240 nan 0.000 0.441 34 F N 1.424 121.405 119.950 0.052 0.000 2.444 34 F HA 0.396 4.923 4.527 0.001 0.000 0.342 34 F C 1.040 176.870 175.800 0.050 0.000 1.121 34 F CA -1.185 56.851 58.000 0.061 0.000 0.997 34 F CB 1.433 40.433 39.000 -0.001 0.000 1.130 34 F HN 0.484 nan 8.300 nan 0.000 0.454 35 D N -0.483 120.065 120.400 0.247 0.000 2.354 35 D HA -0.051 4.589 4.640 0.001 0.000 0.209 35 D C 0.644 177.058 176.300 0.190 0.000 1.015 35 D CA 0.582 54.681 54.000 0.165 0.000 0.867 35 D CB 0.156 41.024 40.800 0.114 0.000 0.933 35 D HN 0.465 nan 8.370 nan 0.000 0.520 36 H N -0.950 118.170 119.070 0.084 0.000 2.517 36 H HA 0.375 4.931 4.556 0.001 0.000 0.346 36 H C -0.598 174.749 175.328 0.032 0.000 1.222 36 H CA -0.667 55.409 56.048 0.046 0.000 1.314 36 H CB 0.494 30.271 29.762 0.026 0.000 1.609 36 H HN -0.248 nan 8.280 nan 0.000 0.571 37 D N 0.699 121.087 120.400 -0.019 0.000 2.338 37 D HA 0.317 4.957 4.640 0.001 0.000 0.255 37 D C -0.889 175.282 176.300 -0.215 0.000 1.237 37 D CA 0.037 53.980 54.000 -0.095 0.000 0.883 37 D CB 0.033 40.836 40.800 0.006 0.000 1.087 37 D HN 0.419 nan 8.370 nan 0.000 0.485 38 V N 3.471 123.189 119.914 -0.326 0.000 3.077 38 V HA 0.424 4.544 4.120 0.001 0.000 0.299 38 V C -1.871 174.033 176.094 -0.317 0.000 1.276 38 V CA -0.744 61.344 62.300 -0.352 0.000 0.993 38 V CB 2.274 33.728 31.823 -0.614 0.000 1.076 38 V HN 0.518 nan 8.190 nan 0.000 0.434 39 Q N 4.446 124.074 119.800 -0.287 0.000 2.322 39 Q HA 0.680 5.020 4.340 0.001 0.000 0.265 39 Q C -1.190 174.519 176.000 -0.484 0.000 0.985 39 Q CA -0.155 55.442 55.803 -0.343 0.000 0.849 39 Q CB 1.549 30.139 28.738 -0.247 0.000 1.274 39 Q HN 0.924 nan 8.270 nan 0.000 0.449 40 C N 2.739 121.623 119.300 -0.693 0.000 2.397 40 C HA 0.930 5.390 4.460 0.001 0.000 0.343 40 C C -0.613 173.889 174.990 -0.812 0.000 1.188 40 C CA -0.663 57.812 59.018 -0.904 0.000 1.992 40 C CB 1.255 27.882 27.740 -1.855 0.000 2.358 40 C HN 0.712 nan 8.230 nan 0.000 0.518 41 V N 2.134 121.721 119.914 -0.544 0.000 2.888 41 V HA 0.671 4.791 4.120 0.001 0.000 0.309 41 V C -0.619 175.342 176.094 -0.222 0.000 1.114 41 V CA -0.480 61.559 62.300 -0.434 0.000 0.940 41 V CB 1.987 33.499 31.823 -0.518 0.000 1.021 41 V HN 0.822 nan 8.190 nan 0.000 0.426 42 V N 1.096 120.880 119.914 -0.216 0.000 2.604 42 V HA 1.003 5.123 4.120 0.001 0.000 0.305 42 V C 0.007 175.762 176.094 -0.565 0.000 1.043 42 V CA -0.652 61.365 62.300 -0.472 0.000 0.888 42 V CB 1.724 33.228 31.823 -0.530 0.000 0.995 42 V HN 1.237 nan 8.190 nan 0.000 0.429 43 A N 6.070 128.455 122.820 -0.725 0.000 2.644 43 A HA 0.867 5.187 4.320 0.001 0.000 0.343 43 A C -2.581 174.690 177.584 -0.521 0.000 1.324 43 A CA -1.638 50.109 52.037 -0.484 0.000 0.846 43 A CB 0.314 19.135 19.000 -0.299 0.000 1.128 43 A HN 0.744 nan 8.150 nan 0.000 0.484 44 P HA 0.295 nan 4.420 nan 0.000 0.276 44 P C 0.696 177.969 177.300 -0.046 0.000 1.252 44 P CA -0.038 63.037 63.100 -0.043 0.000 0.802 44 P CB 0.566 32.349 31.700 0.138 0.000 1.035 45 T N -1.679 112.912 114.554 0.062 0.000 2.795 45 T HA 0.056 4.407 4.350 0.001 0.000 0.314 45 T C 1.042 175.651 174.700 -0.151 0.000 1.069 45 T CA 0.119 62.135 62.100 -0.140 0.000 1.071 45 T CB -0.359 68.455 68.868 -0.090 0.000 0.988 45 T HN 0.089 nan 8.240 nan 0.000 0.543 46 F N 0.244 120.141 119.950 -0.088 0.000 2.126 46 F HA -0.007 4.521 4.527 0.001 0.000 0.299 46 F C 2.407 178.115 175.800 -0.154 0.000 1.096 46 F CA 0.873 58.806 58.000 -0.112 0.000 1.255 46 F CB -0.916 38.017 39.000 -0.112 0.000 0.997 46 F HN 0.443 nan 8.300 nan 0.000 0.479 47 L N -0.653 120.551 121.223 -0.031 0.000 2.081 47 L HA -0.282 4.059 4.340 0.001 0.000 0.212 47 L C 1.764 178.520 176.870 -0.190 0.000 1.080 47 L CA 1.912 56.640 54.840 -0.187 0.000 0.754 47 L CB -0.492 41.349 42.059 -0.363 0.000 0.893 47 L HN 0.313 nan 8.230 nan 0.000 0.433 48 H N -1.910 117.202 119.070 0.071 0.000 2.551 48 H HA 0.110 4.666 4.556 0.001 0.000 0.271 48 H C 1.985 177.371 175.328 0.097 0.000 0.984 48 H CA -0.244 55.858 56.048 0.090 0.000 1.164 48 H CB 0.454 30.296 29.762 0.133 0.000 1.437 48 H HN 0.284 nan 8.280 nan 0.000 0.550 49 I N 1.261 121.909 120.570 0.130 0.000 2.315 49 I HA -0.122 4.049 4.170 0.001 0.000 0.248 49 I C -0.733 175.472 176.117 0.147 0.000 1.117 49 I CA 0.638 62.005 61.300 0.111 0.000 1.404 49 I CB -0.532 37.502 38.000 0.057 0.000 1.071 49 I HN 0.214 nan 8.210 nan 0.000 0.419 50 P HA -0.200 nan 4.420 nan 0.000 0.216 50 P C 1.888 179.307 177.300 0.198 0.000 1.153 50 P CA 1.412 64.647 63.100 0.225 0.000 0.848 50 P CB -0.135 31.664 31.700 0.165 0.000 0.787 51 M N -1.105 118.594 119.600 0.166 0.000 2.117 51 M HA -0.130 4.351 4.480 0.001 0.000 0.262 51 M C 1.369 177.752 176.300 0.137 0.000 1.065 51 M CA 2.268 57.653 55.300 0.141 0.000 1.114 51 M CB -1.122 31.563 32.600 0.141 0.000 1.361 51 M HN -0.170 nan 8.290 nan 0.000 0.408 52 T N 0.838 115.493 114.554 0.168 0.000 2.821 52 T HA -0.122 4.228 4.350 0.001 0.000 0.267 52 T C 1.807 176.583 174.700 0.126 0.000 1.046 52 T CA 1.597 63.793 62.100 0.159 0.000 1.139 52 T CB -0.207 68.769 68.868 0.180 0.000 0.871 52 T HN 0.466 nan 8.240 nan 0.000 0.454 53 K N 0.943 121.432 120.400 0.149 0.000 2.103 53 K HA 0.086 4.407 4.320 0.001 0.000 0.204 53 K C 2.436 179.093 176.600 0.096 0.000 1.052 53 K CA 0.963 57.331 56.287 0.135 0.000 0.945 53 K CB -0.201 32.423 32.500 0.207 0.000 0.722 53 K HN 0.280 nan 8.250 nan 0.000 0.443 54 A N 1.027 123.907 122.820 0.100 0.000 2.066 54 A HA -0.083 4.237 4.320 0.001 0.000 0.218 54 A C 1.807 179.421 177.584 0.050 0.000 1.157 54 A CA 1.009 53.087 52.037 0.068 0.000 0.670 54 A CB -0.118 18.927 19.000 0.074 0.000 0.804 54 A HN 0.294 nan 8.150 nan 0.000 0.453 55 R N -2.063 118.469 120.500 0.054 0.000 2.221 55 R HA 0.267 4.607 4.340 0.001 0.000 0.195 55 R C -0.183 176.131 176.300 0.022 0.000 0.956 55 R CA -0.410 55.711 56.100 0.035 0.000 1.064 55 R CB -0.107 30.213 30.300 0.035 0.000 1.049 55 R HN 0.356 nan 8.270 nan 0.000 0.534 56 L N 2.439 123.681 121.223 0.030 0.000 2.477 56 L HA 0.028 4.369 4.340 0.001 0.000 0.272 56 L C 0.759 177.633 176.870 0.007 0.000 1.157 56 L CA 1.106 55.948 54.840 0.003 0.000 0.889 56 L CB 1.155 43.225 42.059 0.019 0.000 1.158 56 L HN 0.229 nan 8.230 nan 0.000 0.473 57 T N -0.287 114.259 114.554 -0.013 0.000 3.016 57 T HA 0.161 4.512 4.350 0.001 0.000 0.271 57 T C 0.735 175.451 174.700 0.026 0.000 0.968 57 T CA -0.411 61.694 62.100 0.010 0.000 0.891 57 T CB -0.352 68.518 68.868 0.003 0.000 1.149 57 T HN 0.478 nan 8.240 nan 0.000 0.524 58 N N 4.000 122.705 118.700 0.007 0.000 2.434 58 N HA 0.087 4.828 4.740 0.001 0.000 0.268 58 N C -1.283 174.346 175.510 0.198 0.000 1.256 58 N CA -1.320 51.785 53.050 0.093 0.000 0.914 58 N CB 1.524 40.031 38.487 0.034 0.000 1.088 58 N HN 0.147 nan 8.380 nan 0.000 0.478 59 P HA -0.141 nan 4.420 nan 0.000 0.221 59 P C 0.262 177.641 177.300 0.132 0.000 1.145 59 P CA 1.229 64.403 63.100 0.123 0.000 0.795 59 P CB 0.352 32.102 31.700 0.083 0.000 0.775 60 K N -1.204 119.321 120.400 0.209 0.000 2.417 60 K HA 0.166 4.486 4.320 0.001 0.000 0.196 60 K C 0.328 176.877 176.600 -0.084 0.000 1.023 60 K CA 0.018 56.339 56.287 0.057 0.000 1.122 60 K CB -0.091 32.426 32.500 0.028 0.000 0.850 60 K HN 0.219 nan 8.250 nan 0.000 0.521 61 F N 1.047 120.966 119.950 -0.051 0.000 2.470 61 F HA 0.347 4.874 4.527 0.000 0.000 0.329 61 F C 0.605 176.318 175.800 -0.144 0.000 1.072 61 F CA -0.643 57.297 58.000 -0.099 0.000 0.989 61 F CB 1.350 40.334 39.000 -0.027 0.000 1.193 61 F HN -0.223 nan 8.300 nan 0.000 0.481 62 Q N 2.112 121.835 119.800 -0.128 0.000 2.389 62 Q HA 0.534 4.874 4.340 0.001 0.000 0.277 62 Q C -1.008 174.892 176.000 -0.167 0.000 1.082 62 Q CA -0.645 55.033 55.803 -0.208 0.000 0.810 62 Q CB 3.358 31.730 28.738 -0.609 0.000 1.374 62 Q HN 0.579 nan 8.270 nan 0.000 0.422 63 I N 0.999 121.540 120.570 -0.048 0.000 2.428 63 I HA 0.667 4.837 4.170 0.001 0.000 0.296 63 I C -0.029 176.115 176.117 0.045 0.000 0.985 63 I CA -0.678 60.608 61.300 -0.023 0.000 1.260 63 I CB 1.695 39.722 38.000 0.046 0.000 1.389 63 I HN 0.528 nan 8.210 nan 0.000 0.484 64 A N 4.294 127.117 122.820 0.005 0.000 2.384 64 A HA 0.920 5.240 4.320 0.001 0.000 0.312 64 A C -0.633 176.979 177.584 0.045 0.000 1.113 64 A CA -0.621 51.487 52.037 0.119 0.000 0.779 64 A CB 1.569 20.637 19.000 0.114 0.000 1.307 64 A HN 0.779 nan 8.150 nan 0.000 0.436 65 A N -0.144 122.740 122.820 0.106 0.000 2.295 65 A HA 0.581 4.901 4.320 0.001 0.000 0.318 65 A C 0.371 177.902 177.584 -0.090 0.000 1.134 65 A CA -0.454 51.586 52.037 0.004 0.000 0.827 65 A CB 0.633 19.758 19.000 0.208 0.000 1.136 65 A HN 0.856 nan 8.150 nan 0.000 0.493 66 Q N -0.274 119.358 119.800 -0.281 0.000 2.403 66 Q HA 0.079 4.420 4.340 0.001 0.000 0.203 66 Q C -0.226 175.689 176.000 -0.141 0.000 0.932 66 Q CA 0.456 56.119 55.803 -0.234 0.000 0.945 66 Q CB 0.141 28.680 28.738 -0.332 0.000 1.045 66 Q HN 0.719 nan 8.270 nan 0.000 0.511 67 N N -1.380 117.276 118.700 -0.074 0.000 3.951 67 N HA 0.501 5.242 4.740 0.001 0.000 0.222 67 N C -2.228 173.393 175.510 0.185 0.000 1.352 67 N CA 0.069 53.146 53.050 0.046 0.000 0.852 67 N CB 0.873 39.391 38.487 0.052 0.000 1.444 67 N HN -0.033 nan 8.380 nan 0.000 0.473 68 A N 0.206 123.073 122.820 0.077 0.000 2.567 68 A HA 0.657 4.978 4.320 0.001 0.000 0.291 68 A C -1.462 176.071 177.584 -0.084 0.000 1.048 68 A CA -0.556 51.485 52.037 0.007 0.000 0.661 68 A CB 0.366 19.308 19.000 -0.096 0.000 1.288 68 A HN 0.858 nan 8.150 nan 0.000 0.424 69 I N -1.692 118.795 120.570 -0.138 0.000 2.863 69 I HA 0.698 4.868 4.170 0.001 0.000 0.311 69 I C 1.179 177.172 176.117 -0.207 0.000 1.026 69 I CA -0.156 61.024 61.300 -0.200 0.000 1.077 69 I CB 2.073 39.899 38.000 -0.291 0.000 1.262 69 I HN 0.741 nan 8.210 nan 0.000 0.461 70 T N 0.216 114.638 114.554 -0.220 0.000 2.915 70 T HA -0.015 4.336 4.350 0.001 0.000 0.269 70 T C 0.730 175.348 174.700 -0.136 0.000 1.071 70 T CA 0.835 62.832 62.100 -0.171 0.000 1.132 70 T CB -0.365 68.413 68.868 -0.149 0.000 0.878 70 T HN 0.878 nan 8.240 nan 0.000 0.479 71 R N -0.106 120.294 120.500 -0.167 0.000 2.707 71 R HA 0.644 4.984 4.340 0.001 0.000 0.272 71 R C -1.304 175.007 176.300 0.018 0.000 1.011 71 R CA -0.812 55.256 56.100 -0.053 0.000 0.893 71 R CB 1.210 31.512 30.300 0.003 0.000 1.233 71 R HN -0.028 nan 8.270 nan 0.000 0.464 72 S N 0.022 115.775 115.700 0.089 0.000 2.624 72 S HA 0.819 5.289 4.470 0.001 0.000 0.263 72 S C 0.440 175.201 174.600 0.269 0.000 1.287 72 S CA 0.371 58.660 58.200 0.147 0.000 0.990 72 S CB 1.221 64.466 63.200 0.075 0.000 0.950 72 S HN 1.047 nan 8.310 nan 0.000 0.561 73 G N -0.389 108.535 108.800 0.205 0.000 2.260 73 G HA2 0.371 4.331 3.960 0.001 0.000 0.250 73 G HA3 0.371 4.331 3.960 0.001 0.000 0.250 73 G C -0.983 173.789 174.900 -0.213 0.000 1.340 73 G CA -0.433 44.681 45.100 0.024 0.000 1.056 73 G HN 1.123 nan 8.290 nan 0.000 0.471 74 A N 0.046 122.504 122.820 -0.604 0.000 2.990 74 A HA 0.672 4.992 4.320 0.001 0.000 0.282 74 A C -0.663 176.348 177.584 -0.956 0.000 1.688 74 A CA 0.048 51.724 52.037 -0.602 0.000 1.391 74 A CB -1.273 17.471 19.000 -0.426 0.000 1.112 74 A HN 1.047 nan 8.150 nan 0.000 0.588 75 F N 0.559 120.487 119.950 -0.036 0.000 2.769 75 F HA 0.202 4.729 4.527 0.000 0.000 0.358 75 F C 0.637 176.408 175.800 -0.048 0.000 1.285 75 F CA -0.618 57.359 58.000 -0.038 0.000 1.199 75 F CB 0.637 39.612 39.000 -0.042 0.000 1.558 75 F HN 0.159 nan 8.300 nan 0.000 0.583 76 T N 1.501 116.081 114.554 0.043 0.000 2.822 76 T HA 0.322 4.672 4.350 0.001 0.000 0.288 76 T C 1.183 175.895 174.700 0.020 0.000 0.991 76 T CA 1.729 63.837 62.100 0.014 0.000 1.176 76 T CB 0.332 69.194 68.868 -0.011 0.000 0.951 76 T HN 1.048 nan 8.240 nan 0.000 0.526 77 G N 2.998 111.794 108.800 -0.007 0.000 2.194 77 G HA2 -0.174 3.787 3.960 0.001 0.000 0.236 77 G HA3 -0.174 3.787 3.960 0.001 0.000 0.236 77 G C 0.018 174.886 174.900 -0.052 0.000 0.987 77 G CA -0.307 44.776 45.100 -0.027 0.000 0.635 77 G HN 0.623 nan 8.290 nan 0.000 0.520 78 E N -0.390 119.785 120.200 -0.042 0.000 2.239 78 E HA 0.706 5.056 4.350 0.001 0.000 0.261 78 E C -0.317 176.160 176.600 -0.205 0.000 1.016 78 E CA -0.642 55.700 56.400 -0.096 0.000 0.882 78 E CB 2.312 31.986 29.700 -0.043 0.000 1.190 78 E HN 0.270 nan 8.360 nan 0.000 0.415 79 V N 1.092 120.810 119.914 -0.327 0.000 2.588 79 V HA 0.257 4.378 4.120 0.001 0.000 0.304 79 V C 0.099 176.049 176.094 -0.240 0.000 1.042 79 V CA -0.768 61.279 62.300 -0.421 0.000 0.877 79 V CB 1.779 32.984 31.823 -1.030 0.000 0.996 79 V HN 0.770 nan 8.190 nan 0.000 0.425 80 S N 4.326 119.935 115.700 -0.151 0.000 2.672 80 S HA 0.561 5.031 4.470 0.001 0.000 0.276 80 S C 0.930 175.492 174.600 -0.065 0.000 1.207 80 S CA -0.674 57.464 58.200 -0.103 0.000 1.002 80 S CB 1.199 64.366 63.200 -0.056 0.000 0.998 80 S HN 0.519 nan 8.310 nan 0.000 0.542 81 L N 0.484 121.653 121.223 -0.091 0.000 2.131 81 L HA -0.114 4.226 4.340 0.001 0.000 0.210 81 L C 2.947 179.895 176.870 0.131 0.000 1.092 81 L CA 1.297 56.078 54.840 -0.098 0.000 0.759 81 L CB -0.530 41.378 42.059 -0.252 0.000 0.903 81 L HN 0.746 nan 8.230 nan 0.000 0.435 82 Q N 0.554 120.403 119.800 0.080 0.000 2.119 82 Q HA -0.142 4.198 4.340 0.001 0.000 0.201 82 Q C 2.053 178.123 176.000 0.115 0.000 0.972 82 Q CA 1.695 57.563 55.803 0.109 0.000 0.847 82 Q CB -0.192 28.583 28.738 0.063 0.000 0.903 82 Q HN 0.490 nan 8.270 nan 0.000 0.433 83 I N -0.383 120.235 120.570 0.080 0.000 2.252 83 I HA -0.266 3.905 4.170 0.001 0.000 0.245 83 I C 1.990 178.193 176.117 0.142 0.000 1.102 83 I CA 0.775 62.120 61.300 0.075 0.000 1.385 83 I CB -0.212 37.788 38.000 -0.000 0.000 1.064 83 I HN 0.187 nan 8.210 nan 0.000 0.414 84 L N 0.381 121.712 121.223 0.179 0.000 2.046 84 L HA -0.233 4.107 4.340 0.001 0.000 0.208 84 L C 2.659 179.717 176.870 0.313 0.000 1.077 84 L CA 1.342 56.354 54.840 0.287 0.000 0.747 84 L CB -0.634 41.654 42.059 0.382 0.000 0.896 84 L HN 0.184 nan 8.230 nan 0.000 0.432 85 K N 0.237 120.827 120.400 0.317 0.000 2.097 85 K HA -0.252 4.068 4.320 0.001 0.000 0.206 85 K C 1.708 178.357 176.600 0.083 0.000 1.049 85 K CA 2.012 58.364 56.287 0.108 0.000 0.933 85 K CB -0.159 32.409 32.500 0.113 0.000 0.717 85 K HN 0.255 nan 8.250 nan 0.000 0.442 86 D N -0.597 119.876 120.400 0.122 0.000 2.178 86 D HA -0.201 4.440 4.640 0.001 0.000 0.201 86 D C 1.689 178.046 176.300 0.096 0.000 0.980 86 D CA 0.971 55.026 54.000 0.091 0.000 0.842 86 D CB -0.105 40.754 40.800 0.098 0.000 0.948 86 D HN 0.218 nan 8.370 nan 0.000 0.472 87 Y N -0.409 119.917 120.300 0.044 0.000 2.561 87 Y HA 0.172 4.723 4.550 0.001 0.000 0.291 87 Y C 1.713 177.637 175.900 0.040 0.000 1.141 87 Y CA 1.265 59.392 58.100 0.046 0.000 1.303 87 Y CB 0.402 38.901 38.460 0.065 0.000 1.015 87 Y HN 0.146 nan 8.280 nan 0.000 0.547 88 G N -0.227 108.620 108.800 0.078 0.000 2.179 88 G HA2 -0.204 3.756 3.960 0.001 0.000 0.220 88 G HA3 -0.204 3.756 3.960 0.001 0.000 0.220 88 G C -0.223 174.720 174.900 0.071 0.000 0.990 88 G CA 0.012 45.124 45.100 0.019 0.000 0.646 88 G HN 0.082 nan 8.290 nan 0.000 0.517 89 I N 2.381 123.040 120.570 0.149 0.000 2.352 89 I HA 0.471 4.641 4.170 0.001 0.000 0.290 89 I C 1.310 177.414 176.117 -0.022 0.000 1.036 89 I CA 0.205 61.609 61.300 0.172 0.000 1.336 89 I CB 1.116 39.295 38.000 0.297 0.000 1.407 89 I HN 0.408 nan 8.210 nan 0.000 0.497 90 S N 4.037 119.728 115.700 -0.015 0.000 2.754 90 S HA 0.283 4.753 4.470 0.001 0.000 0.247 90 S C -0.696 173.935 174.600 0.052 0.000 1.031 90 S CA -0.552 57.430 58.200 -0.362 0.000 1.014 90 S CB -0.044 63.006 63.200 -0.249 0.000 0.918 90 S HN 0.513 nan 8.310 nan 0.000 0.519 91 W N 0.201 121.649 121.300 0.246 0.000 2.936 91 W HA 0.758 5.419 4.660 0.000 0.000 0.338 91 W C -0.868 175.836 176.519 0.310 0.000 1.121 91 W CA -0.721 56.793 57.345 0.280 0.000 1.209 91 W CB 2.043 31.570 29.460 0.112 0.000 1.420 91 W HN 0.048 nan 8.180 nan 0.000 0.516 92 V N 2.817 122.970 119.914 0.397 0.000 3.147 92 V HA 0.692 4.812 4.120 0.001 0.000 0.299 92 V C -1.957 174.218 176.094 0.134 0.000 1.302 92 V CA -0.910 61.510 62.300 0.200 0.000 1.015 92 V CB 2.264 34.095 31.823 0.014 0.000 1.086 92 V HN 0.232 nan 8.190 nan 0.000 0.437 93 V N 6.659 126.620 119.914 0.078 0.000 2.398 93 V HA 0.627 4.748 4.120 0.001 0.000 0.286 93 V C -0.306 175.808 176.094 0.033 0.000 1.026 93 V CA -0.369 61.972 62.300 0.068 0.000 0.868 93 V CB 1.367 33.222 31.823 0.054 0.000 0.982 93 V HN 0.713 nan 8.190 nan 0.000 0.443 94 L N 3.122 124.361 121.223 0.027 0.000 2.388 94 L HA 0.779 5.120 4.340 0.001 0.000 0.264 94 L C 0.933 177.814 176.870 0.018 0.000 0.998 94 L CA -0.382 54.462 54.840 0.006 0.000 0.817 94 L CB 2.095 44.128 42.059 -0.043 0.000 1.338 94 L HN 0.812 nan 8.230 nan 0.000 0.414 95 G N 0.059 108.872 108.800 0.022 0.000 2.147 95 G HA2 -0.260 3.701 3.960 0.001 0.000 0.244 95 G HA3 -0.260 3.701 3.960 0.001 0.000 0.244 95 G C 0.243 175.150 174.900 0.012 0.000 1.005 95 G CA 0.047 45.153 45.100 0.010 0.000 0.713 95 G HN 0.785 nan 8.290 nan 0.000 0.515 96 H N 1.270 120.333 119.070 -0.011 0.000 2.928 96 H HA 0.243 4.800 4.556 0.001 0.000 0.338 96 H C 2.119 177.428 175.328 -0.032 0.000 1.047 96 H CA 1.081 57.118 56.048 -0.018 0.000 1.435 96 H CB 0.933 30.693 29.762 -0.004 0.000 1.428 96 H HN 0.403 nan 8.280 nan 0.000 0.590 97 S N 3.116 118.522 115.700 -0.490 0.000 2.407 97 S HA -0.232 4.239 4.470 0.001 0.000 0.235 97 S C 1.533 176.058 174.600 -0.125 0.000 1.036 97 S CA 1.736 59.773 58.200 -0.271 0.000 1.013 97 S CB -0.145 62.854 63.200 -0.334 0.000 0.820 97 S HN 0.769 nan 8.310 nan 0.000 0.476 98 E N 0.959 121.254 120.200 0.158 0.000 2.152 98 E HA -0.016 4.335 4.350 0.001 0.000 0.192 98 E C 2.573 179.231 176.600 0.096 0.000 0.983 98 E CA 0.843 57.307 56.400 0.108 0.000 0.818 98 E CB -0.043 29.884 29.700 0.378 0.000 0.758 98 E HN 0.535 nan 8.360 nan 0.000 0.467 99 R N 0.447 121.082 120.500 0.225 0.000 2.073 99 R HA 0.015 4.355 4.340 0.001 0.000 0.229 99 R C 2.280 178.638 176.300 0.097 0.000 1.120 99 R CA 0.739 57.014 56.100 0.291 0.000 0.967 99 R CB -0.243 30.203 30.300 0.243 0.000 0.862 99 R HN 0.098 nan 8.270 nan 0.000 0.436 100 R N 0.616 121.117 120.500 0.002 0.000 2.096 100 R HA -0.049 4.291 4.340 0.001 0.000 0.235 100 R C 2.318 178.543 176.300 -0.124 0.000 1.127 100 R CA 1.129 57.199 56.100 -0.050 0.000 0.968 100 R CB -0.216 30.043 30.300 -0.069 0.000 0.861 100 R HN 0.186 nan 8.270 nan 0.000 0.440 101 L N -1.407 119.659 121.223 -0.261 0.000 2.102 101 L HA -0.060 4.280 4.340 0.001 0.000 0.202 101 L C 1.688 178.310 176.870 -0.413 0.000 1.076 101 L CA 0.910 55.516 54.840 -0.391 0.000 0.761 101 L CB -0.133 41.559 42.059 -0.611 0.000 0.921 101 L HN 0.136 nan 8.230 nan 0.000 0.444 102 Y N -2.372 117.742 120.300 -0.310 0.000 2.476 102 Y HA 0.020 4.571 4.550 0.001 0.000 0.283 102 Y C 0.853 176.343 175.900 -0.684 0.000 1.109 102 Y CA -0.145 57.594 58.100 -0.601 0.000 1.246 102 Y CB -0.124 37.703 38.460 -1.055 0.000 1.068 102 Y HN 0.058 nan 8.280 nan 0.000 0.552 103 Y N -0.602 119.785 120.300 0.145 0.000 2.734 103 Y HA 0.494 5.044 4.550 0.001 0.000 0.278 103 Y C 1.524 177.453 175.900 0.049 0.000 1.108 103 Y CA -1.149 57.008 58.100 0.095 0.000 1.211 103 Y CB 0.401 38.917 38.460 0.094 0.000 1.182 103 Y HN 0.157 nan 8.280 nan 0.000 0.547 104 G N 0.533 109.388 108.800 0.093 0.000 2.269 104 G HA2 -0.330 3.630 3.960 0.001 0.000 0.277 104 G HA3 -0.330 3.630 3.960 0.001 0.000 0.277 104 G C 0.017 174.947 174.900 0.049 0.000 1.008 104 G CA 0.241 45.376 45.100 0.058 0.000 0.774 104 G HN 0.506 nan 8.290 nan 0.000 0.511 105 E N 1.401 121.634 120.200 0.056 0.000 2.217 105 E HA 0.331 4.681 4.350 0.001 0.000 0.279 105 E C 1.163 177.767 176.600 0.006 0.000 1.068 105 E CA 0.451 56.871 56.400 0.033 0.000 0.882 105 E CB 0.511 30.237 29.700 0.043 0.000 1.039 105 E HN 0.510 nan 8.360 nan 0.000 0.418 106 T N 0.507 115.062 114.554 0.000 0.000 2.862 106 T HA 0.138 4.489 4.350 0.001 0.000 0.276 106 T C 1.136 175.828 174.700 -0.014 0.000 0.974 106 T CA -0.805 61.290 62.100 -0.008 0.000 0.966 106 T CB 0.850 69.715 68.868 -0.005 0.000 1.072 106 T HN 0.195 nan 8.240 nan 0.000 0.538 107 N N 1.220 119.910 118.700 -0.016 0.000 2.104 107 N HA -0.129 4.612 4.740 0.001 0.000 0.190 107 N C 1.873 177.372 175.510 -0.019 0.000 1.024 107 N CA 1.448 54.486 53.050 -0.020 0.000 0.853 107 N CB -0.286 38.189 38.487 -0.020 0.000 1.008 107 N HN 0.733 nan 8.380 nan 0.000 0.424 108 E N 1.080 121.271 120.200 -0.014 0.000 2.047 108 E HA -0.092 4.258 4.350 0.001 0.000 0.191 108 E C 2.238 178.824 176.600 -0.023 0.000 0.987 108 E CA 0.533 56.924 56.400 -0.015 0.000 0.799 108 E CB -0.671 29.023 29.700 -0.009 0.000 0.752 108 E HN 0.411 nan 8.360 nan 0.000 0.449 109 I N 1.332 121.889 120.570 -0.022 0.000 2.208 109 I HA -0.234 3.937 4.170 0.001 0.000 0.245 109 I C 2.500 178.593 176.117 -0.040 0.000 1.097 109 I CA 0.912 62.194 61.300 -0.030 0.000 1.363 109 I CB -0.225 37.763 38.000 -0.021 0.000 1.051 109 I HN -0.060 nan 8.210 nan 0.000 0.413 110 V N 1.012 120.906 119.914 -0.034 0.000 2.295 110 V HA -0.284 3.837 4.120 0.001 0.000 0.246 110 V C 2.721 178.781 176.094 -0.056 0.000 1.049 110 V CA 1.952 64.227 62.300 -0.041 0.000 1.024 110 V CB -1.026 30.777 31.823 -0.033 0.000 0.648 110 V HN 0.492 nan 8.190 nan 0.000 0.447 111 A N -0.283 122.509 122.820 -0.048 0.000 1.908 111 A HA -0.256 4.065 4.320 0.001 0.000 0.218 111 A C 2.192 179.738 177.584 -0.064 0.000 1.181 111 A CA 2.071 54.076 52.037 -0.053 0.000 0.627 111 A CB -0.511 18.471 19.000 -0.031 0.000 0.818 111 A HN 0.512 nan 8.150 nan 0.000 0.445 112 E N 0.304 120.469 120.200 -0.058 0.000 2.051 112 E HA -0.146 4.204 4.350 0.001 0.000 0.192 112 E C 1.976 178.523 176.600 -0.088 0.000 0.991 112 E CA 1.634 57.996 56.400 -0.065 0.000 0.799 112 E CB -0.258 29.407 29.700 -0.058 0.000 0.748 112 E HN 0.610 nan 8.360 nan 0.000 0.449 113 K N -0.388 119.956 120.400 -0.094 0.000 2.044 113 K HA -0.135 4.185 4.320 0.001 0.000 0.210 113 K C 2.149 178.666 176.600 -0.138 0.000 1.049 113 K CA 1.598 57.813 56.287 -0.119 0.000 0.927 113 K CB -0.306 32.132 32.500 -0.104 0.000 0.713 113 K HN 0.032 nan 8.250 nan 0.000 0.443 114 V N 1.213 121.050 119.914 -0.128 0.000 2.295 114 V HA -0.272 3.849 4.120 0.001 0.000 0.246 114 V C 2.358 178.356 176.094 -0.161 0.000 1.049 114 V CA 2.047 64.255 62.300 -0.154 0.000 1.024 114 V CB -0.728 30.999 31.823 -0.159 0.000 0.648 114 V HN 0.390 nan 8.190 nan 0.000 0.447 115 A N -0.852 121.887 122.820 -0.134 0.000 1.883 115 A HA -0.269 4.052 4.320 0.001 0.000 0.217 115 A C 2.186 179.707 177.584 -0.106 0.000 1.186 115 A CA 1.801 53.766 52.037 -0.120 0.000 0.624 115 A CB -0.512 18.437 19.000 -0.084 0.000 0.822 115 A HN 0.515 nan 8.150 nan 0.000 0.444 116 Q N -0.569 119.169 119.800 -0.105 0.000 2.079 116 Q HA -0.073 4.267 4.340 0.001 0.000 0.200 116 Q C 2.454 178.389 176.000 -0.109 0.000 0.974 116 Q CA 1.636 57.382 55.803 -0.095 0.000 0.840 116 Q CB -0.888 27.788 28.738 -0.103 0.000 0.898 116 Q HN 0.652 nan 8.270 nan 0.000 0.430 117 A N 0.178 122.896 122.820 -0.169 0.000 1.883 117 A HA -0.206 4.114 4.320 0.001 0.000 0.217 117 A C 2.576 180.119 177.584 -0.068 0.000 1.186 117 A CA 1.638 53.540 52.037 -0.225 0.000 0.624 117 A CB -1.064 17.748 19.000 -0.314 0.000 0.822 117 A HN 0.474 nan 8.150 nan 0.000 0.444 118 C N -1.081 118.152 119.300 -0.111 0.000 2.429 118 C HA 0.042 4.503 4.460 0.001 0.000 0.277 118 C C 3.331 178.283 174.990 -0.063 0.000 1.262 118 C CA 0.770 59.720 59.018 -0.113 0.000 1.733 118 C CB -1.386 26.245 27.740 -0.181 0.000 2.010 118 C HN 0.704 nan 8.230 nan 0.000 0.483 119 A N 0.370 123.159 122.820 -0.052 0.000 1.933 119 A HA 0.053 4.373 4.320 0.001 0.000 0.218 119 A C 2.238 179.829 177.584 0.012 0.000 1.175 119 A CA 1.966 53.986 52.037 -0.027 0.000 0.628 119 A CB -0.752 18.231 19.000 -0.028 0.000 0.814 119 A HN 0.611 nan 8.150 nan 0.000 0.444 120 A N -1.993 120.866 122.820 0.064 0.000 2.235 120 A HA 0.395 4.715 4.320 0.001 0.000 0.208 120 A C 1.756 179.424 177.584 0.141 0.000 1.172 120 A CA 1.282 53.403 52.037 0.139 0.000 0.786 120 A CB -0.912 18.235 19.000 0.245 0.000 0.804 120 A HN 1.919 nan 8.150 nan 0.000 0.479 121 G N -2.420 106.430 108.800 0.082 0.000 2.159 121 G HA2 -0.217 3.744 3.960 0.001 0.000 0.227 121 G HA3 -0.217 3.744 3.960 0.001 0.000 0.227 121 G C -0.009 174.844 174.900 -0.078 0.000 0.986 121 G CA -0.005 45.078 45.100 -0.029 0.000 0.651 121 G HN 0.273 nan 8.290 nan 0.000 0.523 122 F N 0.414 120.270 119.950 -0.158 0.000 2.403 122 F HA 0.644 5.172 4.527 0.001 0.000 0.320 122 F C 1.156 176.730 175.800 -0.377 0.000 1.176 122 F CA -0.191 57.692 58.000 -0.195 0.000 1.206 122 F CB 0.582 39.502 39.000 -0.132 0.000 1.235 122 F HN 0.093 nan 8.300 nan 0.000 0.565 123 H N -0.281 118.560 119.070 -0.381 0.000 2.467 123 H HA 0.586 5.142 4.556 0.001 0.000 0.326 123 H C -1.019 174.014 175.328 -0.492 0.000 1.094 123 H CA -0.327 55.257 56.048 -0.774 0.000 1.253 123 H CB 1.171 29.716 29.762 -2.029 0.000 1.439 123 H HN 0.219 nan 8.280 nan 0.000 0.479 124 V N 5.745 125.508 119.914 -0.252 0.000 2.495 124 V HA 0.288 4.409 4.120 0.001 0.000 0.298 124 V C -0.013 176.072 176.094 -0.015 0.000 1.031 124 V CA -0.730 61.508 62.300 -0.102 0.000 0.871 124 V CB 1.705 33.442 31.823 -0.143 0.000 0.988 124 V HN 0.654 nan 8.190 nan 0.000 0.432 125 I N 4.803 125.421 120.570 0.081 0.000 2.330 125 I HA 0.375 4.545 4.170 0.001 0.000 0.286 125 I C -0.255 175.896 176.117 0.057 0.000 1.025 125 I CA -0.524 60.847 61.300 0.119 0.000 1.197 125 I CB 1.695 39.811 38.000 0.194 0.000 1.358 125 I HN 0.457 nan 8.210 nan 0.000 0.467 126 V N 7.220 127.149 119.914 0.024 0.000 2.407 126 V HA 0.383 4.503 4.120 0.001 0.000 0.278 126 V C -0.105 175.997 176.094 0.013 0.000 1.037 126 V CA -0.226 62.073 62.300 -0.001 0.000 0.900 126 V CB 1.085 32.881 31.823 -0.044 0.000 0.983 126 V HN 0.854 nan 8.190 nan 0.000 0.459 127 C N 6.034 125.333 119.300 -0.001 0.000 2.388 127 C HA 0.763 5.223 4.460 0.001 0.000 0.362 127 C C 0.292 175.259 174.990 -0.039 0.000 1.266 127 C CA -0.529 58.470 59.018 -0.032 0.000 2.028 127 C CB 0.524 28.208 27.740 -0.093 0.000 2.440 127 C HN 0.784 nan 8.230 nan 0.000 0.547 128 V N 1.940 121.845 119.914 -0.016 0.000 3.040 128 V HA 1.012 5.133 4.120 0.001 0.000 0.312 128 V C 0.162 176.297 176.094 0.070 0.000 1.115 128 V CA 0.293 62.606 62.300 0.023 0.000 0.998 128 V CB 2.324 34.174 31.823 0.046 0.000 1.042 128 V HN 1.233 nan 8.190 nan 0.000 0.433 129 G N 2.673 111.533 108.800 0.100 0.000 2.402 129 G HA2 0.454 4.414 3.960 0.001 0.000 0.301 129 G HA3 0.454 4.414 3.960 0.001 0.000 0.301 129 G C -1.581 173.408 174.900 0.149 0.000 1.615 129 G CA -0.469 44.730 45.100 0.164 0.000 0.889 129 G HN 0.765 nan 8.290 nan 0.000 0.647 130 E N 0.300 120.664 120.200 0.274 0.000 2.212 130 E HA 0.690 5.040 4.350 0.001 0.000 0.270 130 E C 0.367 177.105 176.600 0.229 0.000 0.956 130 E CA -0.217 56.301 56.400 0.196 0.000 0.825 130 E CB 1.694 31.494 29.700 0.167 0.000 1.167 130 E HN 0.766 nan 8.360 nan 0.000 0.400 131 T N 0.115 114.750 114.554 0.136 0.000 2.810 131 T HA 0.103 4.454 4.350 0.001 0.000 0.277 131 T C 1.055 175.864 174.700 0.182 0.000 0.973 131 T CA 0.005 62.186 62.100 0.136 0.000 0.949 131 T CB 0.735 69.633 68.868 0.051 0.000 1.075 131 T HN 0.544 nan 8.240 nan 0.000 0.537 132 N N 0.772 119.581 118.700 0.181 0.000 2.069 132 N HA -0.182 4.559 4.740 0.001 0.000 0.191 132 N C 1.809 177.365 175.510 0.076 0.000 1.031 132 N CA 2.246 55.399 53.050 0.171 0.000 0.852 132 N CB -0.394 38.179 38.487 0.144 0.000 1.018 132 N HN 0.863 nan 8.380 nan 0.000 0.423 133 E N 0.139 120.370 120.200 0.052 0.000 2.058 133 E HA -0.211 4.139 4.350 0.001 0.000 0.194 133 E C 1.707 178.312 176.600 0.009 0.000 0.997 133 E CA 1.480 57.895 56.400 0.024 0.000 0.801 133 E CB -0.472 29.239 29.700 0.018 0.000 0.746 133 E HN 0.540 nan 8.360 nan 0.000 0.450 134 E N 0.828 121.037 120.200 0.015 0.000 2.077 134 E HA -0.202 4.148 4.350 0.001 0.000 0.193 134 E C 2.249 178.832 176.600 -0.028 0.000 0.989 134 E CA 1.090 57.490 56.400 -0.000 0.000 0.800 134 E CB -0.183 29.526 29.700 0.015 0.000 0.746 134 E HN 0.172 nan 8.360 nan 0.000 0.452 135 R N 1.213 121.685 120.500 -0.047 0.000 2.081 135 R HA -0.147 4.193 4.340 0.001 0.000 0.235 135 R C 2.133 178.360 176.300 -0.122 0.000 1.131 135 R CA 1.340 57.353 56.100 -0.144 0.000 0.960 135 R CB 0.087 30.205 30.300 -0.304 0.000 0.856 135 R HN 0.085 nan 8.270 nan 0.000 0.436 136 E N 0.291 120.447 120.200 -0.073 0.000 2.085 136 E HA -0.187 4.163 4.350 0.001 0.000 0.194 136 E C 1.654 178.227 176.600 -0.046 0.000 0.994 136 E CA 1.389 57.757 56.400 -0.053 0.000 0.801 136 E CB -0.214 29.474 29.700 -0.020 0.000 0.743 136 E HN 0.486 nan 8.360 nan 0.000 0.453 137 A N 0.334 123.132 122.820 -0.036 0.000 2.252 137 A HA 0.224 4.544 4.320 0.001 0.000 0.207 137 A C 1.648 179.210 177.584 -0.037 0.000 1.194 137 A CA 0.973 52.992 52.037 -0.029 0.000 0.809 137 A CB -0.530 18.458 19.000 -0.019 0.000 0.814 137 A HN 0.309 nan 8.150 nan 0.000 0.482 138 G N -0.529 108.239 108.800 -0.054 0.000 2.153 138 G HA2 -0.303 3.657 3.960 0.001 0.000 0.252 138 G HA3 -0.303 3.657 3.960 0.001 0.000 0.252 138 G C 0.726 175.596 174.900 -0.049 0.000 0.994 138 G CA 0.560 45.626 45.100 -0.056 0.000 0.698 138 G HN 0.611 nan 8.290 nan 0.000 0.521 139 R N -0.256 120.217 120.500 -0.046 0.000 2.388 139 R HA 0.197 4.537 4.340 0.001 0.000 0.247 139 R C 2.170 178.447 176.300 -0.038 0.000 0.931 139 R CA 0.533 56.611 56.100 -0.035 0.000 1.082 139 R CB -0.075 30.211 30.300 -0.023 0.000 1.135 139 R HN 0.338 nan 8.270 nan 0.000 0.525 140 T N 1.554 116.075 114.554 -0.056 0.000 2.597 140 T HA -0.277 4.074 4.350 0.001 0.000 0.267 140 T C 2.059 176.730 174.700 -0.049 0.000 1.053 140 T CA 2.054 64.124 62.100 -0.049 0.000 1.165 140 T CB -0.150 68.666 68.868 -0.087 0.000 0.863 140 T HN 0.428 nan 8.240 nan 0.000 0.427 141 A N 1.285 124.071 122.820 -0.058 0.000 1.902 141 A HA 0.135 4.455 4.320 0.001 0.000 0.217 141 A C 2.653 180.201 177.584 -0.059 0.000 1.181 141 A CA 2.014 54.015 52.037 -0.061 0.000 0.623 141 A CB -1.159 17.817 19.000 -0.041 0.000 0.818 141 A HN 0.540 nan 8.150 nan 0.000 0.443 142 A N -0.563 122.232 122.820 -0.040 0.000 1.877 142 A HA -0.010 4.311 4.320 0.001 0.000 0.216 142 A C 2.249 179.805 177.584 -0.046 0.000 1.186 142 A CA 1.848 53.864 52.037 -0.035 0.000 0.620 142 A CB -1.042 17.946 19.000 -0.021 0.000 0.822 142 A HN 0.404 nan 8.150 nan 0.000 0.443 143 V N 0.255 120.148 119.914 -0.035 0.000 2.295 143 V HA -0.253 3.867 4.120 0.001 0.000 0.246 143 V C 2.761 178.828 176.094 -0.044 0.000 1.049 143 V CA 2.162 64.445 62.300 -0.027 0.000 1.024 143 V CB -0.926 30.897 31.823 -0.001 0.000 0.648 143 V HN 0.629 nan 8.190 nan 0.000 0.447 144 V N -1.961 117.921 119.914 -0.052 0.000 2.591 144 V HA -0.071 4.050 4.120 0.001 0.000 0.249 144 V C 2.114 178.095 176.094 -0.187 0.000 1.053 144 V CA 1.500 63.753 62.300 -0.078 0.000 1.068 144 V CB -0.603 31.185 31.823 -0.058 0.000 0.689 144 V HN 0.436 nan 8.190 nan 0.000 0.462 145 L N 0.476 121.554 121.223 -0.242 0.000 2.156 145 L HA -0.080 4.261 4.340 0.001 0.000 0.208 145 L C 2.785 179.428 176.870 -0.378 0.000 1.095 145 L CA 1.888 56.456 54.840 -0.453 0.000 0.770 145 L CB -0.985 40.835 42.059 -0.399 0.000 0.914 145 L HN 0.369 nan 8.230 nan 0.000 0.439 146 T N -0.823 113.617 114.554 -0.189 0.000 2.674 146 T HA -0.248 4.102 4.350 0.001 0.000 0.265 146 T C 1.885 176.516 174.700 -0.115 0.000 1.039 146 T CA 1.329 63.362 62.100 -0.112 0.000 1.150 146 T CB -0.167 68.665 68.868 -0.060 0.000 0.864 146 T HN 0.325 nan 8.240 nan 0.000 0.427 147 Q N -0.031 119.704 119.800 -0.108 0.000 2.112 147 Q HA -0.120 4.221 4.340 0.001 0.000 0.206 147 Q C 2.315 178.253 176.000 -0.103 0.000 0.987 147 Q CA 1.314 57.067 55.803 -0.083 0.000 0.858 147 Q CB -0.298 28.402 28.738 -0.062 0.000 0.905 147 Q HN 0.307 nan 8.270 nan 0.000 0.420 148 L N 0.010 121.122 121.223 -0.186 0.000 2.072 148 L HA -0.032 4.308 4.340 0.001 0.000 0.205 148 L C 2.073 178.821 176.870 -0.204 0.000 1.079 148 L CA 1.869 56.584 54.840 -0.210 0.000 0.752 148 L CB -0.625 41.203 42.059 -0.385 0.000 0.906 148 L HN 0.112 nan 8.230 nan 0.000 0.436 149 A N -0.441 122.194 122.820 -0.307 0.000 1.933 149 A HA -0.077 4.243 4.320 0.001 0.000 0.218 149 A C 2.445 180.071 177.584 0.069 0.000 1.175 149 A CA 1.568 53.578 52.037 -0.046 0.000 0.628 149 A CB -1.079 17.954 19.000 0.054 0.000 0.814 149 A HN 0.548 nan 8.150 nan 0.000 0.444 150 A N -0.293 122.531 122.820 0.008 0.000 1.940 150 A HA -0.041 4.279 4.320 0.001 0.000 0.219 150 A C 2.368 179.971 177.584 0.032 0.000 1.176 150 A CA 2.101 54.151 52.037 0.022 0.000 0.631 150 A CB -1.034 17.963 19.000 -0.005 0.000 0.814 150 A HN 1.206 nan 8.150 nan 0.000 0.446 151 V N -1.737 118.192 119.914 0.026 0.000 2.649 151 V HA 0.144 4.265 4.120 0.001 0.000 0.248 151 V C 2.412 178.559 176.094 0.087 0.000 1.054 151 V CA 1.710 64.017 62.300 0.012 0.000 1.073 151 V CB -0.713 31.078 31.823 -0.055 0.000 0.699 151 V HN 0.540 nan 8.190 nan 0.000 0.463 152 A N 0.156 123.123 122.820 0.246 0.000 1.908 152 A HA -0.296 4.025 4.320 0.001 0.000 0.218 152 A C 2.315 180.082 177.584 0.305 0.000 1.181 152 A CA 2.202 54.524 52.037 0.475 0.000 0.627 152 A CB -0.794 18.593 19.000 0.645 0.000 0.818 152 A HN 0.753 nan 8.150 nan 0.000 0.445 153 Q N -0.193 119.732 119.800 0.208 0.000 2.170 153 Q HA -0.179 4.161 4.340 0.001 0.000 0.203 153 Q C 1.439 177.494 176.000 0.093 0.000 0.976 153 Q CA 1.655 57.542 55.803 0.141 0.000 0.858 153 Q CB -0.105 28.697 28.738 0.106 0.000 0.907 153 Q HN 0.624 nan 8.270 nan 0.000 0.433 154 K N -0.095 120.342 120.400 0.063 0.000 2.426 154 K HA 0.157 4.478 4.320 0.001 0.000 0.193 154 K C 0.230 176.833 176.600 0.005 0.000 1.028 154 K CA 0.140 56.439 56.287 0.020 0.000 1.047 154 K CB 0.423 32.915 32.500 -0.012 0.000 0.821 154 K HN 0.244 nan 8.250 nan 0.000 0.513 155 L N 1.201 122.441 121.223 0.029 0.000 2.331 155 L HA 0.210 4.551 4.340 0.001 0.000 0.275 155 L C 0.533 177.457 176.870 0.090 0.000 1.022 155 L CA -0.819 54.015 54.840 -0.011 0.000 0.812 155 L CB 1.718 43.661 42.059 -0.194 0.000 1.257 155 L HN -0.033 nan 8.230 nan 0.000 0.435 156 S N 0.511 116.244 115.700 0.055 0.000 2.652 156 S HA 0.269 4.740 4.470 0.001 0.000 0.270 156 S C 0.807 175.529 174.600 0.203 0.000 1.243 156 S CA -0.738 57.523 58.200 0.103 0.000 0.999 156 S CB 1.725 64.956 63.200 0.051 0.000 0.973 156 S HN 0.628 nan 8.310 nan 0.000 0.544 157 K N 0.981 121.502 120.400 0.202 0.000 2.044 157 K HA -0.171 4.150 4.320 0.001 0.000 0.210 157 K C 2.110 178.861 176.600 0.253 0.000 1.049 157 K CA 1.971 58.410 56.287 0.253 0.000 0.927 157 K CB -0.383 32.183 32.500 0.110 0.000 0.713 157 K HN 0.840 nan 8.250 nan 0.000 0.443 158 E N 0.242 120.520 120.200 0.130 0.000 2.118 158 E HA -0.190 4.161 4.350 0.001 0.000 0.195 158 E C 1.832 178.464 176.600 0.054 0.000 0.992 158 E CA 1.235 57.684 56.400 0.081 0.000 0.804 158 E CB -0.403 29.318 29.700 0.036 0.000 0.741 158 E HN 0.293 nan 8.360 nan 0.000 0.458 159 A N 0.832 123.658 122.820 0.009 0.000 2.070 159 A HA -0.113 4.208 4.320 0.001 0.000 0.220 159 A C 1.796 179.272 177.584 -0.180 0.000 1.159 159 A CA 0.896 52.859 52.037 -0.123 0.000 0.656 159 A CB -1.148 17.729 19.000 -0.206 0.000 0.800 159 A HN 0.354 nan 8.150 nan 0.000 0.453 160 W N 0.958 122.239 121.300 -0.031 0.000 2.421 160 W HA -0.168 4.492 4.660 0.001 0.000 0.270 160 W C 2.679 179.180 176.519 -0.029 0.000 1.233 160 W CA 1.517 58.850 57.345 -0.019 0.000 1.226 160 W CB -0.123 29.341 29.460 0.006 0.000 1.121 160 W HN 0.511 nan 8.180 nan 0.000 0.579 161 S N -0.082 115.697 115.700 0.131 0.000 2.474 161 S HA -0.073 4.397 4.470 0.001 0.000 0.235 161 S C 1.572 176.144 174.600 -0.045 0.000 0.997 161 S CA 0.652 58.893 58.200 0.068 0.000 0.949 161 S CB -0.190 63.036 63.200 0.043 0.000 0.766 161 S HN 0.345 nan 8.310 nan 0.000 0.517 162 R N 0.255 120.640 120.500 -0.191 0.000 2.468 162 R HA 0.410 4.751 4.340 0.001 0.000 0.280 162 R C -0.962 175.135 176.300 -0.338 0.000 0.963 162 R CA -0.086 55.723 56.100 -0.484 0.000 1.083 162 R CB 0.909 30.861 30.300 -0.580 0.000 1.200 162 R HN 0.258 nan 8.270 nan 0.000 0.541 163 V N 0.748 120.567 119.914 -0.158 0.000 2.667 163 V HA 0.450 4.571 4.120 0.001 0.000 0.308 163 V C -0.268 175.856 176.094 0.049 0.000 1.048 163 V CA -0.791 61.431 62.300 -0.130 0.000 0.928 163 V CB 2.270 33.911 31.823 -0.304 0.000 1.004 163 V HN -0.240 nan 8.190 nan 0.000 0.444 164 V N 4.681 124.633 119.914 0.062 0.000 2.760 164 V HA 0.530 4.651 4.120 0.001 0.000 0.309 164 V C -0.757 175.408 176.094 0.118 0.000 1.077 164 V CA -0.542 61.842 62.300 0.141 0.000 0.910 164 V CB 2.147 34.096 31.823 0.209 0.000 1.008 164 V HN 0.599 nan 8.190 nan 0.000 0.424 165 I N 3.135 123.784 120.570 0.130 0.000 2.437 165 I HA 0.786 4.957 4.170 0.001 0.000 0.298 165 I C 0.319 176.486 176.117 0.082 0.000 0.984 165 I CA -0.578 60.780 61.300 0.097 0.000 1.214 165 I CB 1.637 39.691 38.000 0.090 0.000 1.365 165 I HN 0.730 nan 8.210 nan 0.000 0.469 166 A N 5.873 128.734 122.820 0.069 0.000 2.332 166 A HA 0.492 4.813 4.320 0.001 0.000 0.300 166 A C -1.346 176.280 177.584 0.070 0.000 1.153 166 A CA -0.504 51.576 52.037 0.072 0.000 0.764 166 A CB 0.789 19.823 19.000 0.057 0.000 1.174 166 A HN 0.568 nan 8.150 nan 0.000 0.467 167 Y N 1.969 122.252 120.300 -0.029 0.000 2.350 167 Y HA 0.466 5.016 4.550 0.001 0.000 0.340 167 Y C -0.064 175.817 175.900 -0.032 0.000 1.006 167 Y CA -0.480 57.612 58.100 -0.013 0.000 1.166 167 Y CB 0.869 39.342 38.460 0.022 0.000 1.168 167 Y HN 0.675 nan 8.280 nan 0.000 0.502 168 E N 8.807 128.587 120.200 -0.699 0.000 2.092 168 E HA 0.237 4.587 4.350 0.001 0.000 0.271 168 E C -2.536 173.481 176.600 -0.972 0.000 0.919 168 E CA -2.312 53.640 56.400 -0.747 0.000 0.760 168 E CB 1.104 30.526 29.700 -0.463 0.000 1.106 168 E HN 0.445 nan 8.360 nan 0.000 0.408 169 P HA 0.017 nan 4.420 nan 0.000 0.244 169 P C 0.839 177.741 177.300 -0.663 0.000 1.769 169 P CA -0.010 62.652 63.100 -0.730 0.000 1.102 169 P CB 0.310 31.535 31.700 -0.792 0.000 1.937 170 V N 2.124 121.870 119.914 -0.281 0.000 2.688 170 V HA -0.190 3.930 4.120 0.001 0.000 0.256 170 V C 2.243 178.294 176.094 -0.072 0.000 1.084 170 V CA 1.582 63.776 62.300 -0.176 0.000 1.103 170 V CB -1.392 30.377 31.823 -0.090 0.000 0.688 170 V HN 0.532 nan 8.190 nan 0.000 0.480 171 W N 1.045 122.329 121.300 -0.026 0.000 2.381 171 W HA -0.063 4.598 4.660 0.001 0.000 0.301 171 W C 2.294 178.819 176.519 0.010 0.000 1.205 171 W CA 1.239 58.586 57.345 0.004 0.000 1.285 171 W CB -1.379 28.103 29.460 0.036 0.000 1.133 171 W HN 0.278 nan 8.180 nan 0.000 0.521 172 A N 1.813 124.228 122.820 -0.675 0.000 1.840 172 A HA -0.067 4.253 4.320 0.001 0.000 0.214 172 A C 2.178 179.578 177.584 -0.308 0.000 1.198 172 A CA 1.914 53.571 52.037 -0.634 0.000 0.608 172 A CB -1.135 17.142 19.000 -1.205 0.000 0.839 172 A HN 0.198 nan 8.150 nan 0.000 0.443 173 I N 0.177 120.543 120.570 -0.339 0.000 2.113 173 I HA -0.308 3.862 4.170 0.001 0.000 0.242 173 I C 2.543 178.600 176.117 -0.100 0.000 1.064 173 I CA 1.613 62.798 61.300 -0.192 0.000 1.320 173 I CB -0.451 37.434 38.000 -0.193 0.000 1.028 173 I HN 0.412 nan 8.210 nan 0.000 0.406 174 G N -0.971 107.782 108.800 -0.079 0.000 2.534 174 G HA2 -0.154 3.806 3.960 0.001 0.000 0.217 174 G HA3 -0.154 3.806 3.960 0.001 0.000 0.217 174 G C 1.520 176.424 174.900 0.008 0.000 1.128 174 G CA 1.137 46.225 45.100 -0.021 0.000 0.784 174 G HN 0.492 nan 8.290 nan 0.000 0.542 175 T N -4.213 110.348 114.554 0.013 0.000 3.023 175 T HA 0.403 4.753 4.350 0.001 0.000 0.253 175 T C 1.821 176.535 174.700 0.023 0.000 1.038 175 T CA 0.937 63.061 62.100 0.039 0.000 0.962 175 T CB 0.449 69.370 68.868 0.088 0.000 1.018 175 T HN 1.175 nan 8.240 nan 0.000 0.521 176 G N 1.724 110.521 108.800 -0.005 0.000 2.176 176 G HA2 -0.252 3.708 3.960 0.001 0.000 0.253 176 G HA3 -0.252 3.708 3.960 0.001 0.000 0.253 176 G C 0.069 174.967 174.900 -0.004 0.000 0.979 176 G CA 0.313 45.408 45.100 -0.007 0.000 0.641 176 G HN 0.700 nan 8.290 nan 0.000 0.530 177 K N -0.495 119.906 120.400 0.002 0.000 2.140 177 K HA 0.635 4.955 4.320 0.001 0.000 0.237 177 K C 0.336 176.919 176.600 -0.028 0.000 1.045 177 K CA -0.022 56.280 56.287 0.025 0.000 0.896 177 K CB 1.123 33.687 32.500 0.107 0.000 1.122 177 K HN 0.423 nan 8.250 nan 0.000 0.503 178 V N -0.704 119.216 119.914 0.010 0.000 2.483 178 V HA 0.516 4.636 4.120 0.001 0.000 0.297 178 V C -0.469 175.648 176.094 0.039 0.000 1.027 178 V CA -1.347 60.951 62.300 -0.005 0.000 0.855 178 V CB 1.237 33.074 31.823 0.023 0.000 0.995 178 V HN 0.815 nan 8.190 nan 0.000 0.424 179 A N 3.438 126.255 122.820 -0.006 0.000 2.409 179 A HA 0.653 4.973 4.320 0.001 0.000 0.262 179 A C 0.836 178.491 177.584 0.120 0.000 1.113 179 A CA 0.320 52.434 52.037 0.128 0.000 0.790 179 A CB 0.234 19.296 19.000 0.104 0.000 1.046 179 A HN 1.291 nan 8.150 nan 0.000 0.496 180 T N 0.595 115.235 114.554 0.143 0.000 2.788 180 T HA 0.386 4.736 4.350 0.001 0.000 0.287 180 T C -1.867 172.837 174.700 0.007 0.000 1.007 180 T CA -1.165 60.975 62.100 0.066 0.000 1.005 180 T CB 0.552 69.464 68.868 0.073 0.000 1.012 180 T HN 0.325 nan 8.240 nan 0.000 0.530 181 P HA 0.011 nan 4.420 nan 0.000 0.223 181 P C 1.419 178.678 177.300 -0.068 0.000 1.151 181 P CA 0.709 63.746 63.100 -0.104 0.000 0.787 181 P CB 0.049 31.702 31.700 -0.078 0.000 0.788 182 Q N -0.470 119.321 119.800 -0.013 0.000 2.123 182 Q HA -0.106 4.235 4.340 0.001 0.000 0.199 182 Q C 2.269 178.290 176.000 0.034 0.000 0.966 182 Q CA 1.442 57.246 55.803 0.002 0.000 0.845 182 Q CB -0.739 28.007 28.738 0.013 0.000 0.907 182 Q HN 0.366 nan 8.270 nan 0.000 0.439 183 Q N -0.690 119.163 119.800 0.089 0.000 2.119 183 Q HA -0.041 4.300 4.340 0.001 0.000 0.201 183 Q C 1.912 178.048 176.000 0.226 0.000 0.972 183 Q CA 1.205 57.115 55.803 0.178 0.000 0.847 183 Q CB -0.095 28.840 28.738 0.329 0.000 0.903 183 Q HN 0.419 nan 8.270 nan 0.000 0.433 184 A N 0.578 123.482 122.820 0.139 0.000 1.898 184 A HA -0.217 4.104 4.320 0.001 0.000 0.214 184 A C 2.004 179.607 177.584 0.032 0.000 1.183 184 A CA 1.431 53.554 52.037 0.142 0.000 0.622 184 A CB -0.471 18.348 19.000 -0.301 0.000 0.824 184 A HN 0.260 nan 8.150 nan 0.000 0.444 185 Q N 0.467 120.221 119.800 -0.078 0.000 2.135 185 Q HA -0.209 4.131 4.340 0.001 0.000 0.204 185 Q C 1.802 177.817 176.000 0.025 0.000 0.981 185 Q CA 2.322 58.086 55.803 -0.066 0.000 0.856 185 Q CB -0.445 28.250 28.738 -0.073 0.000 0.902 185 Q HN 0.742 nan 8.270 nan 0.000 0.425 186 E N -1.069 119.148 120.200 0.029 0.000 2.049 186 E HA -0.191 4.160 4.350 0.001 0.000 0.198 186 E C 1.739 178.339 176.600 -0.001 0.000 1.007 186 E CA 1.861 58.270 56.400 0.016 0.000 0.809 186 E CB -0.014 29.695 29.700 0.015 0.000 0.749 186 E HN 0.325 nan 8.360 nan 0.000 0.450 187 V N 0.629 120.533 119.914 -0.017 0.000 2.453 187 V HA -0.203 3.917 4.120 0.001 0.000 0.247 187 V C 2.107 178.145 176.094 -0.093 0.000 1.048 187 V CA 1.811 64.009 62.300 -0.169 0.000 1.049 187 V CB -0.657 30.830 31.823 -0.561 0.000 0.672 187 V HN 0.411 nan 8.190 nan 0.000 0.457 188 H N -0.522 118.482 119.070 -0.109 0.000 2.421 188 H HA -0.142 4.414 4.556 0.001 0.000 0.298 188 H C 2.426 177.736 175.328 -0.029 0.000 1.087 188 H CA 1.417 57.444 56.048 -0.036 0.000 1.330 188 H CB 0.296 30.071 29.762 0.021 0.000 1.388 188 H HN 0.405 nan 8.280 nan 0.000 0.526 189 E N 1.647 121.902 120.200 0.092 0.000 2.072 189 E HA -0.106 4.244 4.350 0.001 0.000 0.190 189 E C 2.329 178.943 176.600 0.023 0.000 0.982 189 E CA 0.608 57.034 56.400 0.044 0.000 0.803 189 E CB 0.077 29.791 29.700 0.024 0.000 0.755 189 E HN 0.452 nan 8.360 nan 0.000 0.453 190 L N -0.892 120.332 121.223 0.001 0.000 2.141 190 L HA -0.039 4.301 4.340 0.001 0.000 0.209 190 L C 2.329 179.210 176.870 0.018 0.000 1.094 190 L CA 1.320 56.163 54.840 0.004 0.000 0.763 190 L CB -0.836 41.209 42.059 -0.024 0.000 0.908 190 L HN -0.007 nan 8.230 nan 0.000 0.437 191 L N -0.403 120.804 121.223 -0.027 0.000 2.072 191 L HA -0.061 4.280 4.340 0.001 0.000 0.205 191 L C 2.965 179.865 176.870 0.051 0.000 1.079 191 L CA 1.369 56.194 54.840 -0.026 0.000 0.752 191 L CB -0.427 41.570 42.059 -0.103 0.000 0.906 191 L HN 0.321 nan 8.230 nan 0.000 0.436 192 R N -0.024 120.499 120.500 0.038 0.000 2.148 192 R HA -0.108 4.232 4.340 0.001 0.000 0.223 192 R C 2.470 178.798 176.300 0.047 0.000 1.088 192 R CA 0.855 56.980 56.100 0.041 0.000 0.985 192 R CB -0.018 30.300 30.300 0.031 0.000 0.880 192 R HN 0.176 nan 8.270 nan 0.000 0.451 193 R N -0.673 119.863 120.500 0.059 0.000 2.073 193 R HA -0.195 4.145 4.340 0.001 0.000 0.234 193 R C 1.854 178.197 176.300 0.071 0.000 1.134 193 R CA 1.941 58.069 56.100 0.047 0.000 0.952 193 R CB -0.455 29.871 30.300 0.045 0.000 0.850 193 R HN 0.347 nan 8.270 nan 0.000 0.433 194 W N 0.547 121.805 121.300 -0.071 0.000 2.335 194 W HA -0.240 4.420 4.660 0.000 0.000 0.311 194 W C 1.895 178.344 176.519 -0.116 0.000 1.213 194 W CA 1.465 58.763 57.345 -0.079 0.000 1.274 194 W CB -0.338 29.082 29.460 -0.067 0.000 1.148 194 W HN -0.169 nan 8.180 nan 0.000 0.498 195 V N 0.921 120.983 119.914 0.248 0.000 2.343 195 V HA -0.305 3.815 4.120 0.001 0.000 0.247 195 V C 2.491 178.480 176.094 -0.174 0.000 1.051 195 V CA 2.301 64.600 62.300 -0.000 0.000 1.036 195 V CB -0.956 30.843 31.823 -0.041 0.000 0.654 195 V HN 0.219 nan 8.190 nan 0.000 0.451 196 R N 0.528 120.963 120.500 -0.108 0.000 2.096 196 R HA -0.150 4.190 4.340 0.001 0.000 0.235 196 R C 2.428 178.626 176.300 -0.171 0.000 1.127 196 R CA 1.922 57.948 56.100 -0.123 0.000 0.968 196 R CB -0.151 30.105 30.300 -0.072 0.000 0.861 196 R HN 0.688 nan 8.270 nan 0.000 0.440 197 S N -0.799 114.774 115.700 -0.212 0.000 2.470 197 S HA 0.078 4.548 4.470 0.001 0.000 0.222 197 S C 1.653 176.046 174.600 -0.345 0.000 1.024 197 S CA 0.199 58.255 58.200 -0.241 0.000 0.931 197 S CB 0.257 63.333 63.200 -0.206 0.000 0.791 197 S HN 0.107 nan 8.310 nan 0.000 0.513 198 K N 1.115 121.186 120.400 -0.547 0.000 2.166 198 K HA 0.431 4.751 4.320 0.001 0.000 0.201 198 K C 1.717 178.036 176.600 -0.469 0.000 1.052 198 K CA 0.739 56.628 56.287 -0.664 0.000 0.969 198 K CB -0.180 31.500 32.500 -1.367 0.000 0.761 198 K HN 0.354 nan 8.250 nan 0.000 0.459 199 L N -1.938 119.024 121.223 -0.436 0.000 2.500 199 L HA 0.361 4.702 4.340 0.001 0.000 0.219 199 L C 0.523 177.236 176.870 -0.262 0.000 1.057 199 L CA 0.032 54.656 54.840 -0.360 0.000 0.854 199 L CB 0.652 42.383 42.059 -0.546 0.000 1.078 199 L HN 0.197 nan 8.230 nan 0.000 0.480 200 G N -0.583 108.079 108.800 -0.230 0.000 2.318 200 G HA2 0.033 3.993 3.960 0.001 0.000 0.302 200 G HA3 0.033 3.993 3.960 0.001 0.000 0.302 200 G C 0.272 175.096 174.900 -0.127 0.000 1.633 200 G CA -0.067 44.940 45.100 -0.155 0.000 0.965 200 G HN -0.032 nan 8.290 nan 0.000 0.698 201 T N -1.711 112.788 114.554 -0.092 0.000 2.915 201 T HA -0.065 4.285 4.350 0.001 0.000 0.269 201 T C 1.838 176.507 174.700 -0.051 0.000 1.071 201 T CA 2.247 64.306 62.100 -0.068 0.000 1.132 201 T CB -0.210 68.627 68.868 -0.052 0.000 0.878 201 T HN 0.701 nan 8.240 nan 0.000 0.479 202 D N 1.663 122.034 120.400 -0.048 0.000 2.178 202 D HA -0.095 4.545 4.640 0.001 0.000 0.202 202 D C 2.082 178.367 176.300 -0.025 0.000 0.974 202 D CA 0.608 54.591 54.000 -0.027 0.000 0.841 202 D CB -0.382 40.406 40.800 -0.020 0.000 0.953 202 D HN 0.405 nan 8.370 nan 0.000 0.478 203 I N 1.253 121.787 120.570 -0.060 0.000 2.333 203 I HA -0.065 4.105 4.170 0.001 0.000 0.246 203 I C 2.670 178.752 176.117 -0.058 0.000 1.106 203 I CA 0.852 62.111 61.300 -0.068 0.000 1.411 203 I CB -0.929 36.948 38.000 -0.205 0.000 1.082 203 I HN 0.027 nan 8.210 nan 0.000 0.420 204 A N 1.067 123.840 122.820 -0.079 0.000 1.933 204 A HA -0.079 4.242 4.320 0.001 0.000 0.218 204 A C 2.506 180.084 177.584 -0.008 0.000 1.175 204 A CA 1.727 53.735 52.037 -0.049 0.000 0.628 204 A CB -0.586 18.380 19.000 -0.057 0.000 0.814 204 A HN 0.404 nan 8.150 nan 0.000 0.444 205 A N -1.113 121.704 122.820 -0.006 0.000 2.067 205 A HA -0.097 4.223 4.320 0.001 0.000 0.219 205 A C 1.955 179.557 177.584 0.030 0.000 1.158 205 A CA 1.458 53.501 52.037 0.010 0.000 0.661 205 A CB -0.280 18.724 19.000 0.005 0.000 0.801 205 A HN 0.651 nan 8.150 nan 0.000 0.452 206 Q N -1.469 118.356 119.800 0.041 0.000 2.281 206 Q HA 0.282 4.622 4.340 0.001 0.000 0.215 206 Q C -0.273 175.782 176.000 0.092 0.000 0.867 206 Q CA -0.459 55.383 55.803 0.065 0.000 0.940 206 Q CB 0.360 29.139 28.738 0.068 0.000 1.111 206 Q HN 0.512 nan 8.270 nan 0.000 0.513 207 L N 1.723 122.999 121.223 0.090 0.000 2.367 207 L HA 0.192 4.532 4.340 0.001 0.000 0.275 207 L C -0.548 176.392 176.870 0.118 0.000 1.129 207 L CA 0.038 54.955 54.840 0.128 0.000 0.839 207 L CB 0.555 42.687 42.059 0.123 0.000 1.133 207 L HN -0.159 nan 8.230 nan 0.000 0.453 208 R N 5.494 126.078 120.500 0.140 0.000 2.221 208 R HA 0.535 4.875 4.340 0.001 0.000 0.327 208 R C -0.884 175.492 176.300 0.127 0.000 1.033 208 R CA 0.029 56.207 56.100 0.129 0.000 0.887 208 R CB 0.596 30.982 30.300 0.143 0.000 1.057 208 R HN 0.618 nan 8.270 nan 0.000 0.455 209 I N 5.373 126.013 120.570 0.117 0.000 2.355 209 I HA 0.289 4.459 4.170 0.001 0.000 0.288 209 I C -0.390 175.834 176.117 0.180 0.000 0.999 209 I CA -0.554 60.798 61.300 0.087 0.000 1.163 209 I CB 0.949 38.952 38.000 0.005 0.000 1.316 209 I HN 0.296 nan 8.210 nan 0.000 0.454 210 L N 5.727 127.054 121.223 0.174 0.000 2.344 210 L HA 0.433 4.774 4.340 0.001 0.000 0.272 210 L C -0.679 176.442 176.870 0.418 0.000 1.035 210 L CA -0.982 54.003 54.840 0.242 0.000 0.807 210 L CB 1.139 43.287 42.059 0.149 0.000 1.237 210 L HN 0.432 nan 8.230 nan 0.000 0.442 211 Y N 0.404 120.899 120.300 0.325 0.000 2.313 211 Y HA 0.520 5.070 4.550 0.001 0.000 0.332 211 Y C 0.603 176.666 175.900 0.273 0.000 1.071 211 Y CA -0.795 57.537 58.100 0.387 0.000 1.169 211 Y CB 1.720 40.366 38.460 0.310 0.000 1.192 211 Y HN 0.561 nan 8.280 nan 0.000 0.487 212 G N 3.825 112.325 108.800 -0.499 0.000 4.250 212 G HA2 0.386 4.347 3.960 0.001 0.000 0.295 212 G HA3 0.386 4.347 3.960 0.001 0.000 0.295 212 G C 0.250 174.780 174.900 -0.617 0.000 1.081 212 G CA 0.102 44.961 45.100 -0.402 0.000 0.854 212 G HN 1.050 nan 8.290 nan 0.000 0.524 213 G N 0.174 108.258 108.800 -1.193 0.000 2.630 213 G HA2 0.425 4.386 3.960 0.001 0.000 0.223 213 G HA3 0.425 4.386 3.960 0.001 0.000 0.223 213 G C -0.022 174.723 174.900 -0.259 0.000 1.434 213 G CA -0.283 44.401 45.100 -0.694 0.000 1.057 213 G HN 0.190 nan 8.290 nan 0.000 0.570 214 S N -0.546 115.121 115.700 -0.055 0.000 2.455 214 S HA 0.417 4.887 4.470 0.001 0.000 0.278 214 S C -0.239 174.421 174.600 0.100 0.000 1.216 214 S CA -0.265 57.945 58.200 0.016 0.000 1.055 214 S CB 0.657 63.859 63.200 0.005 0.000 0.939 214 S HN 0.390 nan 8.310 nan 0.000 0.494 215 V N 4.433 124.379 119.914 0.054 0.000 2.540 215 V HA 0.693 4.813 4.120 0.001 0.000 0.302 215 V C 0.299 176.372 176.094 -0.035 0.000 1.035 215 V CA -0.731 61.568 62.300 -0.003 0.000 0.873 215 V CB 1.870 33.660 31.823 -0.056 0.000 0.992 215 V HN 0.958 nan 8.190 nan 0.000 0.428 216 T N 0.979 115.494 114.554 -0.066 0.000 2.865 216 T HA 0.688 5.038 4.350 0.001 0.000 0.294 216 T C 0.982 175.636 174.700 -0.077 0.000 1.119 216 T CA -0.006 62.070 62.100 -0.040 0.000 1.007 216 T CB 2.038 70.897 68.868 -0.015 0.000 1.225 216 T HN 0.721 nan 8.240 nan 0.000 0.515 217 A N 0.422 123.216 122.820 -0.043 0.000 2.070 217 A HA -0.022 4.299 4.320 0.001 0.000 0.220 217 A C 2.067 179.624 177.584 -0.046 0.000 1.159 217 A CA 1.518 53.525 52.037 -0.050 0.000 0.656 217 A CB -0.894 18.095 19.000 -0.017 0.000 0.800 217 A HN 0.888 nan 8.150 nan 0.000 0.453 218 K N 0.480 120.860 120.400 -0.033 0.000 1.984 218 K HA -0.151 4.169 4.320 0.001 0.000 0.209 218 K C 1.650 178.235 176.600 -0.026 0.000 1.046 218 K CA 1.656 57.930 56.287 -0.022 0.000 0.934 218 K CB -0.266 32.228 32.500 -0.011 0.000 0.717 218 K HN 0.688 nan 8.250 nan 0.000 0.438 219 N N 0.666 119.345 118.700 -0.035 0.000 2.422 219 N HA 0.057 4.797 4.740 0.001 0.000 0.181 219 N C 1.466 176.946 175.510 -0.050 0.000 1.080 219 N CA 0.823 53.856 53.050 -0.028 0.000 0.893 219 N CB -0.134 38.347 38.487 -0.010 0.000 0.973 219 N HN 0.114 nan 8.380 nan 0.000 0.456 220 A N 1.583 124.318 122.820 -0.142 0.000 1.881 220 A HA -0.256 4.064 4.320 0.001 0.000 0.219 220 A C 2.335 179.937 177.584 0.030 0.000 1.215 220 A CA 2.195 54.068 52.037 -0.273 0.000 0.648 220 A CB -0.806 17.958 19.000 -0.394 0.000 0.832 220 A HN 0.303 nan 8.150 nan 0.000 0.455 221 R N -0.193 120.333 120.500 0.044 0.000 2.120 221 R HA -0.089 4.252 4.340 0.001 0.000 0.234 221 R C 2.379 178.762 176.300 0.140 0.000 1.123 221 R CA 2.286 58.459 56.100 0.122 0.000 0.975 221 R CB -1.210 29.126 30.300 0.060 0.000 0.866 221 R HN 0.731 nan 8.270 nan 0.000 0.446 222 T N -1.922 112.681 114.554 0.082 0.000 2.857 222 T HA -0.038 4.312 4.350 0.001 0.000 0.266 222 T C 1.998 176.735 174.700 0.062 0.000 1.048 222 T CA 1.093 63.227 62.100 0.056 0.000 1.139 222 T CB -0.289 68.593 68.868 0.023 0.000 0.874 222 T HN 0.195 nan 8.240 nan 0.000 0.455 223 L N -0.841 120.443 121.223 0.101 0.000 2.005 223 L HA 0.035 4.375 4.340 0.001 0.000 0.207 223 L C 2.604 179.564 176.870 0.150 0.000 1.072 223 L CA 1.600 56.498 54.840 0.096 0.000 0.744 223 L CB -0.662 41.529 42.059 0.219 0.000 0.895 223 L HN 0.212 nan 8.230 nan 0.000 0.433 224 Y N 1.131 121.554 120.300 0.204 0.000 2.483 224 Y HA -0.281 4.269 4.550 0.001 0.000 0.291 224 Y C 2.673 178.590 175.900 0.029 0.000 1.143 224 Y CA 1.522 59.685 58.100 0.105 0.000 1.289 224 Y CB -0.251 38.322 38.460 0.188 0.000 0.983 224 Y HN 0.347 nan 8.280 nan 0.000 0.556 225 Q N -0.665 119.153 119.800 0.031 0.000 2.378 225 Q HA -0.050 4.290 4.340 0.001 0.000 0.205 225 Q C 0.238 176.170 176.000 -0.112 0.000 0.954 225 Q CA 0.323 56.105 55.803 -0.034 0.000 0.901 225 Q CB -0.045 28.704 28.738 0.018 0.000 0.981 225 Q HN 0.198 nan 8.270 nan 0.000 0.483 226 M N 1.151 120.669 119.600 -0.137 0.000 2.238 226 M HA 0.117 4.597 4.480 0.001 0.000 0.347 226 M C 1.160 177.353 176.300 -0.177 0.000 1.173 226 M CA 0.278 55.493 55.300 -0.140 0.000 1.147 226 M CB 0.400 32.907 32.600 -0.155 0.000 1.547 226 M HN 0.193 nan 8.290 nan 0.000 0.455 227 R N 1.273 121.701 120.500 -0.120 0.000 2.105 227 R HA -0.129 4.212 4.340 0.001 0.000 0.239 227 R C 0.075 176.317 176.300 -0.098 0.000 1.135 227 R CA 1.427 57.464 56.100 -0.106 0.000 0.967 227 R CB 0.202 30.466 30.300 -0.060 0.000 0.861 227 R HN 0.654 nan 8.270 nan 0.000 0.442 228 D N -0.137 120.224 120.400 -0.064 0.000 2.463 228 D HA 0.162 4.802 4.640 0.001 0.000 0.224 228 D C -0.141 176.211 176.300 0.086 0.000 1.174 228 D CA 0.080 54.091 54.000 0.018 0.000 0.829 228 D CB 0.470 41.322 40.800 0.086 0.000 0.993 228 D HN 0.191 nan 8.370 nan 0.000 0.497 229 I N 0.804 121.312 120.570 -0.104 0.000 2.336 229 I HA 0.161 4.332 4.170 0.001 0.000 0.292 229 I C 0.349 176.370 176.117 -0.160 0.000 0.991 229 I CA -0.374 60.857 61.300 -0.114 0.000 1.227 229 I CB 1.212 39.037 38.000 -0.292 0.000 1.366 229 I HN -0.257 nan 8.210 nan 0.000 0.466 230 N N 4.137 122.836 118.700 -0.002 0.000 2.282 230 N HA 0.445 5.185 4.740 0.001 0.000 0.240 230 N C 0.093 175.654 175.510 0.086 0.000 1.182 230 N CA -0.321 52.764 53.050 0.057 0.000 0.874 230 N CB 1.287 39.826 38.487 0.086 0.000 1.126 230 N HN 0.838 nan 8.380 nan 0.000 0.516 231 G N -0.077 108.618 108.800 -0.176 0.000 2.350 231 G HA2 0.215 4.176 3.960 0.001 0.000 0.282 231 G HA3 0.215 4.176 3.960 0.001 0.000 0.282 231 G C -1.995 172.420 174.900 -0.808 0.000 1.314 231 G CA -1.014 43.767 45.100 -0.532 0.000 0.915 231 G HN 0.020 nan 8.290 nan 0.000 0.499 232 F N -0.796 119.268 119.950 0.191 0.000 2.626 232 F HA 0.776 5.303 4.527 0.001 0.000 0.311 232 F C -0.290 175.598 175.800 0.145 0.000 1.088 232 F CA -1.102 57.016 58.000 0.197 0.000 0.949 232 F CB 2.309 41.427 39.000 0.197 0.000 1.322 232 F HN 0.447 nan 8.300 nan 0.000 0.461 233 L N 3.773 125.170 121.223 0.291 0.000 2.345 233 L HA 0.642 4.982 4.340 0.001 0.000 0.274 233 L C -1.403 175.569 176.870 0.170 0.000 0.999 233 L CA -0.597 54.349 54.840 0.176 0.000 0.849 233 L CB 1.085 43.211 42.059 0.112 0.000 1.220 233 L HN 0.460 nan 8.230 nan 0.000 0.422 234 V N 4.809 124.833 119.914 0.182 0.000 2.472 234 V HA 0.654 4.775 4.120 0.001 0.000 0.290 234 V C 0.962 177.093 176.094 0.062 0.000 1.037 234 V CA -0.194 62.195 62.300 0.148 0.000 0.908 234 V CB 1.206 33.188 31.823 0.264 0.000 0.985 234 V HN 0.855 nan 8.190 nan 0.000 0.454 235 G N 2.549 111.380 108.800 0.052 0.000 3.380 235 G HA2 0.374 4.335 3.960 0.001 0.000 0.188 235 G HA3 0.374 4.335 3.960 0.001 0.000 0.188 235 G C 1.349 176.273 174.900 0.039 0.000 1.892 235 G CA 0.376 45.498 45.100 0.037 0.000 0.912 235 G HN 0.946 nan 8.290 nan 0.000 0.609 236 G N 0.859 109.675 108.800 0.026 0.000 2.547 236 G HA2 -0.088 3.872 3.960 0.001 0.000 0.221 236 G HA3 -0.088 3.872 3.960 0.001 0.000 0.221 236 G C 1.958 176.867 174.900 0.014 0.000 1.140 236 G CA 2.088 47.196 45.100 0.013 0.000 0.760 236 G HN 0.953 nan 8.290 nan 0.000 0.583 237 A N 0.827 123.670 122.820 0.038 0.000 2.125 237 A HA 0.086 4.406 4.320 0.001 0.000 0.219 237 A C 2.577 180.223 177.584 0.103 0.000 1.156 237 A CA 2.127 54.205 52.037 0.068 0.000 0.671 237 A CB -0.482 18.570 19.000 0.086 0.000 0.794 237 A HN 0.844 nan 8.150 nan 0.000 0.459 238 S N -0.842 114.881 115.700 0.039 0.000 2.561 238 S HA 0.152 4.622 4.470 0.001 0.000 0.225 238 S C 1.141 175.701 174.600 -0.067 0.000 0.977 238 S CA 0.492 58.601 58.200 -0.151 0.000 0.926 238 S CB -0.366 62.612 63.200 -0.369 0.000 0.769 238 S HN 0.433 nan 8.310 nan 0.000 0.533 239 L N 0.314 121.481 121.223 -0.092 0.000 2.653 239 L HA 0.390 4.730 4.340 0.001 0.000 0.231 239 L C 0.176 176.948 176.870 -0.163 0.000 1.153 239 L CA 0.029 54.709 54.840 -0.266 0.000 0.933 239 L CB -0.003 41.897 42.059 -0.266 0.000 1.175 239 L HN 0.172 nan 8.230 nan 0.000 0.473 240 K N -0.954 119.422 120.400 -0.039 0.000 2.443 240 K HA 0.384 4.704 4.320 0.001 0.000 0.251 240 K C -1.965 174.683 176.600 0.080 0.000 0.972 240 K CA -1.795 54.493 56.287 0.002 0.000 0.833 240 K CB 1.561 34.072 32.500 0.017 0.000 1.317 240 K HN -0.412 nan 8.250 nan 0.000 0.441 241 P HA -0.213 nan 4.420 nan 0.000 0.221 241 P C 0.850 178.226 177.300 0.127 0.000 1.145 241 P CA 1.069 64.224 63.100 0.091 0.000 0.795 241 P CB 0.245 31.972 31.700 0.044 0.000 0.775 242 E N -0.934 119.332 120.200 0.111 0.000 2.219 242 E HA -0.243 4.108 4.350 0.001 0.000 0.198 242 E C 1.627 178.317 176.600 0.150 0.000 0.998 242 E CA 0.688 57.149 56.400 0.102 0.000 0.818 242 E CB -0.637 29.110 29.700 0.078 0.000 0.741 242 E HN 0.108 nan 8.360 nan 0.000 0.477 243 F N 0.854 120.847 119.950 0.070 0.000 2.192 243 F HA -0.208 4.319 4.527 0.000 0.000 0.301 243 F C 1.874 177.756 175.800 0.136 0.000 1.079 243 F CA 1.187 59.248 58.000 0.102 0.000 1.303 243 F CB -0.271 38.822 39.000 0.155 0.000 1.024 243 F HN -0.069 nan 8.300 nan 0.000 0.494 244 V N -0.248 119.725 119.914 0.099 0.000 2.407 244 V HA -0.262 3.858 4.120 0.001 0.000 0.248 244 V C 2.158 178.294 176.094 0.071 0.000 1.055 244 V CA 2.094 64.479 62.300 0.141 0.000 1.049 244 V CB -0.654 31.299 31.823 0.216 0.000 0.662 244 V HN 0.194 nan 8.190 nan 0.000 0.455 245 E N -0.018 120.196 120.200 0.023 0.000 2.152 245 E HA -0.044 4.306 4.350 0.001 0.000 0.192 245 E C 2.029 178.585 176.600 -0.073 0.000 0.983 245 E CA 0.822 57.222 56.400 0.001 0.000 0.818 245 E CB -0.213 29.488 29.700 0.003 0.000 0.758 245 E HN 0.566 nan 8.360 nan 0.000 0.467 246 I N 0.313 120.793 120.570 -0.149 0.000 2.252 246 I HA -0.235 3.936 4.170 0.001 0.000 0.245 246 I C 1.926 177.904 176.117 -0.232 0.000 1.102 246 I CA 0.927 62.092 61.300 -0.225 0.000 1.385 246 I CB -0.179 37.681 38.000 -0.234 0.000 1.064 246 I HN 0.110 nan 8.210 nan 0.000 0.414 247 I N 0.308 120.642 120.570 -0.393 0.000 2.286 247 I HA -0.234 3.936 4.170 0.001 0.000 0.248 247 I C 2.431 178.447 176.117 -0.168 0.000 1.115 247 I CA 1.118 62.166 61.300 -0.420 0.000 1.392 247 I CB -0.386 37.123 38.000 -0.819 0.000 1.065 247 I HN 0.215 nan 8.210 nan 0.000 0.418 248 E N 0.975 121.151 120.200 -0.041 0.000 2.204 248 E HA -0.132 4.218 4.350 0.001 0.000 0.194 248 E C 2.322 178.867 176.600 -0.092 0.000 0.989 248 E CA 1.154 57.575 56.400 0.036 0.000 0.824 248 E CB -0.126 29.622 29.700 0.079 0.000 0.756 248 E HN 0.484 nan 8.360 nan 0.000 0.477 249 A N 1.188 123.957 122.820 -0.085 0.000 2.125 249 A HA -0.124 4.196 4.320 0.001 0.000 0.219 249 A C 2.203 179.661 177.584 -0.210 0.000 1.156 249 A CA 1.839 53.830 52.037 -0.077 0.000 0.671 249 A CB -0.682 18.305 19.000 -0.022 0.000 0.794 249 A HN 0.299 nan 8.150 nan 0.000 0.459 250 T N -2.754 111.591 114.554 -0.348 0.000 3.219 250 T HA 0.200 4.550 4.350 0.001 0.000 0.249 250 T C 0.682 175.034 174.700 -0.579 0.000 1.099 250 T CA 0.057 61.645 62.100 -0.854 0.000 0.988 250 T CB -0.229 68.307 68.868 -0.552 0.000 0.999 250 T HN 0.437 nan 8.240 nan 0.000 0.550 251 K N 0.000 120.055 120.400 -0.574 0.000 2.780 251 K HA 0.000 4.320 4.320 0.001 0.000 0.191 251 K CA 0.000 55.852 56.287 -0.726 0.000 0.838 251 K CB 0.000 32.143 32.500 -0.594 0.000 1.064 251 K HN 0.000 nan 8.250 nan 0.000 0.543