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 3lld_1_B DATA FIRST_RESID 9 DATA SEQUENCE MDVMNRLILA MDLMNRDDAL RVTGEVREYI DTVKIGYPLV LSEGMDIIAE DATA SEQUENCE FRKRFGCRII ADFKVADIPE TNEKICRATF KAGADAIIVH GFPGADSVRA DATA SEQUENCE CLNVAEEMGR EVFLLTEMGH PGAEMFIQGA ADEIARMGVD LGVKNYVGPS DATA SEQUENCE TRPERLSRLR EIIGQDSFLI SPGVGAQGGD PGETLRFADA IIVGRSIYLA DATA SEQUENCE DNPAAAAAGI IESIKDL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.122 176.300 -0.297 0.000 1.140 9 M CA 0.000 55.003 55.300 -0.495 0.000 0.988 9 M CB 0.000 32.130 32.600 -0.783 0.000 1.302 10 D N 4.529 124.866 120.400 -0.104 0.000 2.443 10 D HA 0.421 5.263 4.640 0.336 0.000 0.221 10 D C -1.330 175.002 176.300 0.052 0.000 1.097 10 D CA -0.014 53.988 54.000 0.003 0.000 0.865 10 D CB 1.255 42.056 40.800 0.003 0.000 1.034 10 D HN 0.417 nan 8.370 nan 0.000 0.511 11 V N 5.887 125.877 119.914 0.127 0.000 2.364 11 V HA 0.171 4.493 4.120 0.336 0.000 0.272 11 V C 0.932 177.088 176.094 0.103 0.000 1.036 11 V CA -0.680 61.701 62.300 0.135 0.000 0.880 11 V CB 1.247 33.199 31.823 0.215 0.000 0.991 11 V HN 0.588 nan 8.190 nan 0.000 0.460 12 M N 5.232 124.880 119.600 0.078 0.000 2.284 12 M HA 0.063 4.744 4.480 0.336 0.000 0.351 12 M C 1.027 177.372 176.300 0.076 0.000 1.443 12 M CA 1.075 56.417 55.300 0.070 0.000 1.031 12 M CB -0.759 31.878 32.600 0.061 0.000 1.893 12 M HN 0.906 nan 8.290 nan 0.000 0.456 13 N N 2.943 121.684 118.700 0.070 0.000 2.778 13 N HA -0.246 4.696 4.740 0.336 0.000 0.249 13 N C -0.664 174.878 175.510 0.053 0.000 1.069 13 N CA 0.878 53.966 53.050 0.063 0.000 0.831 13 N CB -0.865 37.669 38.487 0.079 0.000 1.142 13 N HN 0.834 nan 8.380 nan 0.000 0.573 14 R N -2.213 118.328 120.500 0.067 0.000 3.741 14 R HA -0.204 4.337 4.340 0.336 0.000 0.292 14 R C -0.874 175.454 176.300 0.046 0.000 1.176 14 R CA 0.942 57.081 56.100 0.066 0.000 0.794 14 R CB -1.479 28.846 30.300 0.042 0.000 1.213 14 R HN 0.341 nan 8.270 nan 0.000 0.494 15 L N 0.845 122.099 121.223 0.051 0.000 2.349 15 L HA 0.544 5.085 4.340 0.336 0.000 0.278 15 L C -0.484 176.412 176.870 0.043 0.000 0.996 15 L CA -0.592 54.269 54.840 0.036 0.000 0.825 15 L CB 1.532 43.608 42.059 0.028 0.000 1.243 15 L HN 0.087 nan 8.230 nan 0.000 0.412 16 I N 5.620 126.208 120.570 0.029 0.000 2.362 16 I HA 0.290 4.661 4.170 0.336 0.000 0.289 16 I C -0.693 175.436 176.117 0.019 0.000 0.994 16 I CA -0.889 60.424 61.300 0.022 0.000 1.158 16 I CB 1.809 39.810 38.000 0.002 0.000 1.315 16 I HN 0.486 nan 8.210 nan 0.000 0.451 17 L N 7.206 128.446 121.223 0.028 0.000 2.313 17 L HA 0.475 5.016 4.340 0.336 0.000 0.282 17 L C 0.353 177.251 176.870 0.046 0.000 1.092 17 L CA 0.173 55.041 54.840 0.047 0.000 0.831 17 L CB 0.914 43.006 42.059 0.055 0.000 1.159 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.320 129.187 122.820 0.079 0.000 2.506 18 A HA 0.420 4.942 4.320 0.336 0.000 0.320 18 A C 0.031 177.691 177.584 0.127 0.000 1.424 18 A CA -0.516 51.568 52.037 0.078 0.000 1.044 18 A CB -0.385 18.673 19.000 0.097 0.000 1.140 18 A HN 0.754 nan 8.150 nan 0.000 0.538 19 M N 3.014 122.622 119.600 0.014 0.000 2.725 19 M HA 0.223 4.905 4.480 0.336 0.000 0.322 19 M C -0.638 175.548 176.300 -0.190 0.000 1.393 19 M CA -0.697 54.559 55.300 -0.075 0.000 1.452 19 M CB -0.470 32.120 32.600 -0.015 0.000 1.242 19 M HN 0.490 nan 8.290 nan 0.000 0.487 20 D N 3.754 123.939 120.400 -0.358 0.000 2.463 20 D HA 0.168 5.009 4.640 0.336 0.000 0.224 20 D C 0.111 176.159 176.300 -0.420 0.000 1.174 20 D CA 0.141 53.973 54.000 -0.280 0.000 0.829 20 D CB 0.153 40.935 40.800 -0.031 0.000 0.993 20 D HN 0.481 nan 8.370 nan 0.000 0.497 21 L N 0.181 121.060 121.223 -0.574 0.000 2.464 21 L HA 0.206 4.748 4.340 0.336 0.000 0.264 21 L C 1.469 178.251 176.870 -0.145 0.000 1.199 21 L CA 0.096 54.721 54.840 -0.358 0.000 0.818 21 L CB 0.735 42.627 42.059 -0.278 0.000 1.102 21 L HN -0.202 nan 8.230 nan 0.000 0.473 22 M N 1.574 121.132 119.600 -0.070 0.000 2.484 22 M HA 0.178 4.860 4.480 0.336 0.000 0.307 22 M C -0.398 175.901 176.300 -0.001 0.000 1.149 22 M CA -0.020 55.264 55.300 -0.025 0.000 0.972 22 M CB 0.169 32.762 32.600 -0.013 0.000 1.400 22 M HN 0.475 nan 8.290 nan 0.000 0.508 23 N N 0.413 119.115 118.700 0.005 0.000 2.354 23 N HA 0.275 5.217 4.740 0.336 0.000 0.287 23 N C 0.522 176.059 175.510 0.046 0.000 1.016 23 N CA -0.422 52.642 53.050 0.023 0.000 0.871 23 N CB 1.456 39.955 38.487 0.021 0.000 1.299 23 N HN 0.067 nan 8.380 nan 0.000 0.482 24 R N 2.582 123.117 120.500 0.059 0.000 2.083 24 R HA -0.151 4.390 4.340 0.336 0.000 0.237 24 R C 0.297 176.645 176.300 0.080 0.000 1.137 24 R CA 1.915 58.069 56.100 0.090 0.000 0.951 24 R CB -0.096 30.251 30.300 0.078 0.000 0.851 24 R HN 0.676 nan 8.270 nan 0.000 0.434 25 D N 0.566 120.997 120.400 0.052 0.000 2.097 25 D HA -0.161 4.681 4.640 0.336 0.000 0.195 25 D C 1.476 177.803 176.300 0.046 0.000 0.989 25 D CA 1.360 55.385 54.000 0.042 0.000 0.827 25 D CB -0.334 40.484 40.800 0.030 0.000 0.966 25 D HN 0.341 nan 8.370 nan 0.000 0.456 26 D N 0.741 121.168 120.400 0.045 0.000 2.117 26 D HA -0.082 4.760 4.640 0.336 0.000 0.198 26 D C 2.062 178.394 176.300 0.053 0.000 0.982 26 D CA 0.998 55.024 54.000 0.043 0.000 0.828 26 D CB -0.178 40.642 40.800 0.033 0.000 0.967 26 D HN 0.109 nan 8.370 nan 0.000 0.464 27 A N 1.018 123.881 122.820 0.073 0.000 1.877 27 A HA -0.130 4.392 4.320 0.336 0.000 0.216 27 A C 2.430 180.103 177.584 0.148 0.000 1.186 27 A CA 0.969 53.087 52.037 0.134 0.000 0.620 27 A CB -0.806 18.326 19.000 0.221 0.000 0.822 27 A HN 0.176 nan 8.150 nan 0.000 0.443 28 L N -1.141 120.145 121.223 0.105 0.000 2.056 28 L HA -0.146 4.396 4.340 0.336 0.000 0.207 28 L C 2.853 179.776 176.870 0.088 0.000 1.078 28 L CA 1.477 56.345 54.840 0.047 0.000 0.749 28 L CB -0.519 41.548 42.059 0.014 0.000 0.901 28 L HN 0.431 nan 8.230 nan 0.000 0.433 29 R N 0.442 120.978 120.500 0.060 0.000 2.070 29 R HA -0.134 4.407 4.340 0.336 0.000 0.233 29 R C 2.157 178.476 176.300 0.033 0.000 1.137 29 R CA 1.766 57.896 56.100 0.051 0.000 0.945 29 R CB -0.414 29.910 30.300 0.042 0.000 0.845 29 R HN 0.190 nan 8.270 nan 0.000 0.430 30 V N 0.843 120.776 119.914 0.032 0.000 2.343 30 V HA -0.218 4.103 4.120 0.336 0.000 0.247 30 V C 2.384 178.463 176.094 -0.025 0.000 1.051 30 V CA 2.326 64.645 62.300 0.032 0.000 1.036 30 V CB -0.725 31.140 31.823 0.070 0.000 0.654 30 V HN 0.449 nan 8.190 nan 0.000 0.451 31 T N 0.326 114.820 114.554 -0.099 0.000 2.788 31 T HA -0.112 4.439 4.350 0.336 0.000 0.268 31 T C 1.909 176.317 174.700 -0.486 0.000 1.044 31 T CA 1.483 63.388 62.100 -0.324 0.000 1.139 31 T CB -0.615 67.919 68.868 -0.557 0.000 0.867 31 T HN 0.627 nan 8.240 nan 0.000 0.454 32 G N 1.245 109.874 108.800 -0.286 0.000 2.422 32 G HA2 -0.181 3.980 3.960 0.336 0.000 0.218 32 G HA3 -0.181 3.980 3.960 0.336 0.000 0.218 32 G C 1.417 176.292 174.900 -0.042 0.000 1.146 32 G CA 0.544 45.612 45.100 -0.054 0.000 0.769 32 G HN 0.516 nan 8.290 nan 0.000 0.547 33 E N -0.243 119.943 120.200 -0.022 0.000 2.204 33 E HA -0.048 4.503 4.350 0.336 0.000 0.194 33 E C 2.315 178.940 176.600 0.042 0.000 0.989 33 E CA 1.151 57.561 56.400 0.017 0.000 0.824 33 E CB 0.059 29.782 29.700 0.039 0.000 0.756 33 E HN 0.513 nan 8.360 nan 0.000 0.477 34 V N -1.011 118.917 119.914 0.024 0.000 3.427 34 V HA 0.154 4.476 4.120 0.336 0.000 0.305 34 V C 1.794 177.905 176.094 0.028 0.000 1.412 34 V CA -0.044 62.340 62.300 0.141 0.000 1.086 34 V CB -0.067 31.846 31.823 0.150 0.000 0.964 34 V HN 0.121 nan 8.190 nan 0.000 0.439 35 R N 2.688 123.122 120.500 -0.109 0.000 2.127 35 R HA -0.207 4.335 4.340 0.336 0.000 0.238 35 R C 1.821 178.051 176.300 -0.117 0.000 1.134 35 R CA 2.081 58.098 56.100 -0.138 0.000 0.975 35 R CB -0.716 29.514 30.300 -0.118 0.000 0.865 35 R HN 0.774 nan 8.270 nan 0.000 0.447 36 E N 0.034 120.092 120.200 -0.238 0.000 2.418 36 E HA -0.171 4.381 4.350 0.336 0.000 0.197 36 E C 0.604 176.985 176.600 -0.366 0.000 1.026 36 E CA 0.787 56.980 56.400 -0.345 0.000 0.862 36 E CB -0.160 29.232 29.700 -0.514 0.000 0.799 36 E HN 0.568 nan 8.360 nan 0.000 0.518 37 Y N 1.180 121.472 120.300 -0.012 0.000 2.458 37 Y HA 0.327 5.079 4.550 0.336 0.000 0.254 37 Y C 1.195 177.093 175.900 -0.004 0.000 1.120 37 Y CA -0.465 57.631 58.100 -0.007 0.000 1.282 37 Y CB 0.368 38.822 38.460 -0.010 0.000 1.109 37 Y HN 0.129 nan 8.280 nan 0.000 0.526 38 I N -3.009 117.624 120.570 0.104 0.000 3.239 38 I HA 0.540 4.911 4.170 0.336 0.000 0.314 38 I C -0.356 175.786 176.117 0.042 0.000 1.126 38 I CA -0.885 60.457 61.300 0.070 0.000 0.973 38 I CB 2.741 40.775 38.000 0.057 0.000 1.252 38 I HN -0.098 nan 8.210 nan 0.000 0.463 39 D N -0.103 120.327 120.400 0.050 0.000 2.583 39 D HA 0.127 4.968 4.640 0.336 0.000 0.282 39 D C -0.614 175.723 176.300 0.061 0.000 1.485 39 D CA 0.088 54.121 54.000 0.055 0.000 0.834 39 D CB 0.513 41.343 40.800 0.050 0.000 1.258 39 D HN 0.605 nan 8.370 nan 0.000 0.470 40 T N 0.419 115.006 114.554 0.056 0.000 3.011 40 T HA 0.524 5.075 4.350 0.336 0.000 0.303 40 T C -0.876 173.845 174.700 0.035 0.000 0.997 40 T CA -0.489 61.639 62.100 0.047 0.000 1.007 40 T CB 2.436 71.334 68.868 0.050 0.000 1.017 40 T HN -0.072 nan 8.240 nan 0.000 0.443 41 V N 3.264 123.196 119.914 0.030 0.000 2.540 41 V HA 0.527 4.849 4.120 0.336 0.000 0.302 41 V C -0.058 175.998 176.094 -0.063 0.000 1.035 41 V CA -1.000 61.308 62.300 0.013 0.000 0.873 41 V CB 2.074 33.952 31.823 0.091 0.000 0.992 41 V HN 0.744 nan 8.190 nan 0.000 0.428 42 K N 5.038 125.390 120.400 -0.080 0.000 2.253 42 K HA 0.520 5.041 4.320 0.336 0.000 0.277 42 K C -1.129 175.381 176.600 -0.149 0.000 1.053 42 K CA -0.527 55.679 56.287 -0.134 0.000 0.892 42 K CB 0.680 33.109 32.500 -0.118 0.000 1.102 42 K HN 0.462 nan 8.250 nan 0.000 0.469 43 I N 3.595 124.041 120.570 -0.206 0.000 2.377 43 I HA 0.374 4.746 4.170 0.336 0.000 0.293 43 I C 0.766 176.809 176.117 -0.124 0.000 0.987 43 I CA -0.332 60.845 61.300 -0.205 0.000 1.185 43 I CB 1.185 39.016 38.000 -0.283 0.000 1.341 43 I HN 0.834 nan 8.210 nan 0.000 0.455 44 G N 4.122 112.898 108.800 -0.039 0.000 3.108 44 G HA2 0.375 4.536 3.960 0.336 0.000 0.268 44 G HA3 0.375 4.536 3.960 0.336 0.000 0.268 44 G C -0.009 174.931 174.900 0.067 0.000 1.361 44 G CA -0.139 44.978 45.100 0.030 0.000 1.047 44 G HN 0.422 nan 8.290 nan 0.000 0.540 45 Y N 0.378 120.713 120.300 0.058 0.000 2.352 45 Y HA 0.045 4.795 4.550 0.333 0.000 0.292 45 Y C 0.079 175.939 175.900 -0.066 0.000 1.136 45 Y CA 0.938 58.977 58.100 -0.101 0.000 1.227 45 Y CB -1.206 37.152 38.460 -0.171 0.000 0.991 45 Y HN 0.284 nan 8.280 nan 0.000 0.545 46 P HA -0.198 nan 4.420 nan 0.000 0.215 46 P C 1.859 179.170 177.300 0.019 0.000 1.157 46 P CA 1.323 64.449 63.100 0.044 0.000 0.868 46 P CB 0.013 31.726 31.700 0.021 0.000 0.788 47 L N -1.008 120.218 121.223 0.005 0.000 2.068 47 L HA -0.043 4.499 4.340 0.336 0.000 0.204 47 L C 2.170 179.050 176.870 0.017 0.000 1.076 47 L CA 1.639 56.474 54.840 -0.009 0.000 0.753 47 L CB -1.153 40.873 42.059 -0.055 0.000 0.910 47 L HN -0.216 nan 8.230 nan 0.000 0.439 48 V N -0.040 119.901 119.914 0.044 0.000 2.407 48 V HA -0.282 4.040 4.120 0.336 0.000 0.248 48 V C 2.476 178.593 176.094 0.040 0.000 1.055 48 V CA 1.951 64.289 62.300 0.063 0.000 1.049 48 V CB -0.505 31.389 31.823 0.119 0.000 0.662 48 V HN 0.422 nan 8.190 nan 0.000 0.455 49 L N -0.789 120.454 121.223 0.032 0.000 2.395 49 L HA -0.027 4.514 4.340 0.336 0.000 0.218 49 L C 2.310 179.172 176.870 -0.012 0.000 1.130 49 L CA 0.846 55.675 54.840 -0.018 0.000 0.826 49 L CB -0.334 41.690 42.059 -0.059 0.000 0.941 49 L HN 0.282 nan 8.230 nan 0.000 0.451 50 S N -0.886 114.816 115.700 0.004 0.000 2.456 50 S HA 0.023 4.695 4.470 0.336 0.000 0.224 50 S C 1.469 176.076 174.600 0.012 0.000 1.035 50 S CA 0.571 58.773 58.200 0.004 0.000 0.940 50 S CB 0.267 63.471 63.200 0.006 0.000 0.799 50 S HN 0.351 nan 8.310 nan 0.000 0.508 51 E N 0.219 120.433 120.200 0.022 0.000 2.601 51 E HA 0.344 4.896 4.350 0.336 0.000 0.219 51 E C 0.677 177.299 176.600 0.035 0.000 0.964 51 E CA 0.225 56.645 56.400 0.033 0.000 1.050 51 E CB 1.082 30.813 29.700 0.052 0.000 1.068 51 E HN 0.387 nan 8.360 nan 0.000 0.496 52 G N 1.801 110.619 108.800 0.030 0.000 2.663 52 G HA2 -0.206 3.956 3.960 0.336 0.000 0.686 52 G HA3 -0.206 3.956 3.960 0.336 0.000 0.686 52 G C 0.555 175.484 174.900 0.049 0.000 1.246 52 G CA -0.228 44.892 45.100 0.033 0.000 0.795 52 G HN -0.062 nan 8.290 nan 0.000 0.627 53 M N 0.405 120.038 119.600 0.055 0.000 2.460 53 M HA -0.017 4.665 4.480 0.336 0.000 0.263 53 M C 1.753 178.094 176.300 0.069 0.000 1.071 53 M CA 1.316 56.662 55.300 0.077 0.000 1.096 53 M CB -0.803 31.849 32.600 0.088 0.000 1.408 53 M HN 0.610 nan 8.290 nan 0.000 0.463 54 D N 0.341 120.777 120.400 0.060 0.000 2.310 54 D HA -0.096 4.746 4.640 0.336 0.000 0.212 54 D C 1.786 178.135 176.300 0.083 0.000 0.965 54 D CA 0.592 54.629 54.000 0.062 0.000 0.879 54 D CB -0.150 40.680 40.800 0.050 0.000 0.921 54 D HN 0.298 nan 8.370 nan 0.000 0.510 55 I N 0.848 121.473 120.570 0.091 0.000 2.454 55 I HA -0.191 4.180 4.170 0.336 0.000 0.254 55 I C 1.985 178.204 176.117 0.169 0.000 1.156 55 I CA 0.757 62.146 61.300 0.148 0.000 1.433 55 I CB -0.041 38.029 38.000 0.115 0.000 1.082 55 I HN -0.072 nan 8.210 nan 0.000 0.432 56 I N 0.244 120.858 120.570 0.072 0.000 2.179 56 I HA -0.290 4.081 4.170 0.336 0.000 0.242 56 I C 2.566 178.763 176.117 0.133 0.000 1.088 56 I CA 1.353 62.683 61.300 0.051 0.000 1.357 56 I CB -0.693 37.321 38.000 0.022 0.000 1.051 56 I HN 0.258 nan 8.210 nan 0.000 0.409 57 A N 0.288 123.172 122.820 0.107 0.000 1.972 57 A HA -0.253 4.268 4.320 0.336 0.000 0.219 57 A C 2.186 179.828 177.584 0.097 0.000 1.169 57 A CA 1.945 54.036 52.037 0.090 0.000 0.635 57 A CB -0.501 18.535 19.000 0.061 0.000 0.810 57 A HN 0.417 nan 8.150 nan 0.000 0.446 58 E N -0.661 119.617 120.200 0.131 0.000 2.077 58 E HA -0.143 4.408 4.350 0.336 0.000 0.193 58 E C 1.482 178.120 176.600 0.063 0.000 0.989 58 E CA 1.285 57.736 56.400 0.084 0.000 0.800 58 E CB -0.448 29.323 29.700 0.117 0.000 0.746 58 E HN 0.534 nan 8.360 nan 0.000 0.452 59 F N 0.683 120.640 119.950 0.013 0.000 2.134 59 F HA -0.025 4.704 4.527 0.337 0.000 0.299 59 F C 2.363 178.198 175.800 0.059 0.000 1.097 59 F CA 1.342 59.409 58.000 0.112 0.000 1.264 59 F CB -0.260 38.877 39.000 0.229 0.000 1.001 59 F HN -0.009 nan 8.300 nan 0.000 0.479 60 R N -0.047 120.582 120.500 0.215 0.000 2.092 60 R HA -0.162 4.379 4.340 0.336 0.000 0.231 60 R C 2.233 178.542 176.300 0.015 0.000 1.119 60 R CA 1.401 57.572 56.100 0.118 0.000 0.970 60 R CB -0.339 30.017 30.300 0.094 0.000 0.864 60 R HN 0.220 nan 8.270 nan 0.000 0.440 61 K N 0.895 121.272 120.400 -0.038 0.000 2.057 61 K HA -0.115 4.407 4.320 0.336 0.000 0.206 61 K C 1.977 178.456 176.600 -0.201 0.000 1.050 61 K CA 1.234 57.465 56.287 -0.093 0.000 0.935 61 K CB 0.168 32.619 32.500 -0.082 0.000 0.715 61 K HN 0.085 nan 8.250 nan 0.000 0.439 62 R N -1.127 119.127 120.500 -0.410 0.000 2.140 62 R HA 0.022 4.563 4.340 0.336 0.000 0.213 62 R C 1.381 177.239 176.300 -0.737 0.000 1.059 62 R CA 0.879 56.544 56.100 -0.725 0.000 1.000 62 R CB 0.139 29.695 30.300 -1.240 0.000 0.910 62 R HN 0.196 nan 8.270 nan 0.000 0.455 63 F N -1.016 118.898 119.950 -0.059 0.000 2.752 63 F HA 0.366 5.095 4.527 0.336 0.000 0.310 63 F C 1.198 176.998 175.800 -0.001 0.000 1.097 63 F CA -0.119 57.858 58.000 -0.038 0.000 1.238 63 F CB 0.110 39.084 39.000 -0.044 0.000 1.061 63 F HN 0.057 nan 8.300 nan 0.000 0.591 64 G N 1.971 110.851 108.800 0.134 0.000 2.366 64 G HA2 -0.286 3.875 3.960 0.336 0.000 0.299 64 G HA3 -0.286 3.875 3.960 0.336 0.000 0.299 64 G C 0.152 175.128 174.900 0.128 0.000 1.020 64 G CA 0.171 45.331 45.100 0.099 0.000 1.026 64 G HN 0.626 nan 8.290 nan 0.000 0.512 65 C N -1.377 118.031 119.300 0.181 0.000 2.401 65 C HA 0.922 5.583 4.460 0.336 0.000 0.356 65 C C 0.827 175.888 174.990 0.118 0.000 1.192 65 C CA -1.849 57.263 59.018 0.155 0.000 2.028 65 C CB 1.599 29.462 27.740 0.204 0.000 2.344 65 C HN 0.814 nan 8.230 nan 0.000 0.525 66 R N 1.128 121.676 120.500 0.080 0.000 2.539 66 R HA 0.562 5.104 4.340 0.336 0.000 0.275 66 R C -0.899 175.426 176.300 0.040 0.000 1.077 66 R CA -0.301 55.829 56.100 0.050 0.000 1.097 66 R CB 0.370 30.689 30.300 0.033 0.000 1.018 66 R HN 0.761 nan 8.270 nan 0.000 0.483 67 I N 6.274 126.853 120.570 0.014 0.000 2.418 67 I HA 0.307 4.679 4.170 0.336 0.000 0.287 67 I C -0.195 175.870 176.117 -0.086 0.000 1.008 67 I CA -0.682 60.598 61.300 -0.033 0.000 1.104 67 I CB 1.592 39.575 38.000 -0.028 0.000 1.264 67 I HN 0.615 nan 8.210 nan 0.000 0.438 68 I N 5.154 125.632 120.570 -0.153 0.000 2.330 68 I HA 0.420 4.792 4.170 0.336 0.000 0.289 68 I C 0.544 176.467 176.117 -0.322 0.000 1.001 68 I CA -0.614 60.547 61.300 -0.232 0.000 1.193 68 I CB 1.850 39.654 38.000 -0.327 0.000 1.345 68 I HN 0.628 nan 8.210 nan 0.000 0.461 69 A N 4.663 127.218 122.820 -0.442 0.000 2.343 69 A HA 0.182 4.703 4.320 0.336 0.000 0.305 69 A C -0.077 177.055 177.584 -0.754 0.000 1.308 69 A CA -0.321 51.203 52.037 -0.854 0.000 0.949 69 A CB -0.072 18.084 19.000 -1.406 0.000 1.148 69 A HN 0.670 nan 8.150 nan 0.000 0.545 70 D N 3.021 123.139 120.400 -0.470 0.000 2.558 70 D HA 0.219 5.061 4.640 0.336 0.000 0.221 70 D C -0.281 175.976 176.300 -0.072 0.000 1.143 70 D CA -0.204 53.655 54.000 -0.235 0.000 1.010 70 D CB -0.317 40.397 40.800 -0.144 0.000 1.068 70 D HN 0.341 nan 8.370 nan 0.000 0.511 71 F N 1.759 121.491 119.950 -0.364 0.000 2.695 71 F HA 0.171 4.898 4.527 0.334 0.000 0.303 71 F C 1.171 176.932 175.800 -0.064 0.000 1.091 71 F CA -0.529 57.181 58.000 -0.483 0.000 1.300 71 F CB -0.145 38.582 39.000 -0.456 0.000 1.071 71 F HN 0.156 nan 8.300 nan 0.000 0.578 72 K N 0.543 120.999 120.400 0.094 0.000 3.177 72 K HA -0.179 4.343 4.320 0.336 0.000 0.266 72 K C -0.198 176.541 176.600 0.231 0.000 0.937 72 K CA 0.159 56.484 56.287 0.063 0.000 0.702 72 K CB -2.363 30.218 32.500 0.135 0.000 1.365 72 K HN 0.051 nan 8.250 nan 0.000 0.466 73 V N 0.214 120.243 119.914 0.191 0.000 2.583 73 V HA 0.059 4.380 4.120 0.336 0.000 0.302 73 V C 1.295 177.524 176.094 0.224 0.000 1.033 73 V CA 1.181 63.602 62.300 0.201 0.000 1.194 73 V CB 0.643 32.551 31.823 0.141 0.000 0.879 73 V HN 0.519 nan 8.190 nan 0.000 0.482 74 A N 3.786 126.724 122.820 0.197 0.000 3.106 74 A HA 0.401 4.922 4.320 0.336 0.000 0.227 74 A C -0.124 177.519 177.584 0.098 0.000 0.920 74 A CA -0.438 51.699 52.037 0.167 0.000 1.088 74 A CB 0.041 19.142 19.000 0.168 0.000 1.233 74 A HN 0.725 nan 8.150 nan 0.000 0.503 75 D N 0.074 120.524 120.400 0.084 0.000 2.616 75 D HA 0.530 5.372 4.640 0.336 0.000 0.260 75 D C 0.498 176.825 176.300 0.046 0.000 1.158 75 D CA -0.345 53.686 54.000 0.052 0.000 1.085 75 D CB 1.489 42.314 40.800 0.042 0.000 1.222 75 D HN 0.469 nan 8.370 nan 0.000 0.626 76 I N -1.938 118.651 120.570 0.031 0.000 3.004 76 I HA 0.218 4.590 4.170 0.336 0.000 0.287 76 I C -1.832 174.303 176.117 0.030 0.000 1.144 76 I CA -1.372 59.943 61.300 0.026 0.000 1.353 76 I CB 0.375 38.385 38.000 0.016 0.000 1.417 76 I HN 0.112 nan 8.210 nan 0.000 0.602 77 P HA -0.245 nan 4.420 nan 0.000 0.215 77 P C 1.380 178.697 177.300 0.028 0.000 1.163 77 P CA 1.719 64.836 63.100 0.029 0.000 0.894 77 P CB 0.096 31.811 31.700 0.024 0.000 0.791 78 E N -0.858 119.356 120.200 0.022 0.000 2.085 78 E HA -0.164 4.388 4.350 0.336 0.000 0.194 78 E C 1.798 178.411 176.600 0.021 0.000 0.994 78 E CA 2.153 58.565 56.400 0.020 0.000 0.801 78 E CB -1.292 28.417 29.700 0.015 0.000 0.743 78 E HN 0.115 nan 8.360 nan 0.000 0.453 79 T N 0.515 115.081 114.554 0.021 0.000 2.857 79 T HA -0.038 4.513 4.350 0.336 0.000 0.266 79 T C 1.483 176.200 174.700 0.028 0.000 1.048 79 T CA 1.017 63.129 62.100 0.020 0.000 1.139 79 T CB -0.324 68.553 68.868 0.016 0.000 0.874 79 T HN 0.157 nan 8.240 nan 0.000 0.455 80 N N 1.388 120.109 118.700 0.036 0.000 2.149 80 N HA -0.076 4.866 4.740 0.336 0.000 0.188 80 N C 1.889 177.420 175.510 0.035 0.000 1.019 80 N CA 1.035 54.112 53.050 0.044 0.000 0.857 80 N CB -0.206 38.313 38.487 0.053 0.000 0.997 80 N HN 0.557 nan 8.380 nan 0.000 0.426 81 E N 0.598 120.820 120.200 0.036 0.000 2.077 81 E HA -0.134 4.417 4.350 0.336 0.000 0.193 81 E C 1.728 178.346 176.600 0.030 0.000 0.989 81 E CA 0.921 57.346 56.400 0.040 0.000 0.800 81 E CB -0.046 29.679 29.700 0.042 0.000 0.746 81 E HN 0.395 nan 8.360 nan 0.000 0.452 82 K N 0.600 121.015 120.400 0.025 0.000 2.057 82 K HA -0.110 4.411 4.320 0.336 0.000 0.207 82 K C 2.210 178.817 176.600 0.011 0.000 1.049 82 K CA 0.998 57.297 56.287 0.020 0.000 0.931 82 K CB -0.126 32.384 32.500 0.016 0.000 0.714 82 K HN 0.116 nan 8.250 nan 0.000 0.440 83 I N 0.758 121.336 120.570 0.013 0.000 2.179 83 I HA -0.356 4.015 4.170 0.336 0.000 0.242 83 I C 2.421 178.511 176.117 -0.044 0.000 1.088 83 I CA 0.992 62.305 61.300 0.022 0.000 1.357 83 I CB -0.368 37.669 38.000 0.062 0.000 1.051 83 I HN 0.260 nan 8.210 nan 0.000 0.409 84 C N 0.149 119.384 119.300 -0.108 0.000 2.429 84 C HA -0.145 4.517 4.460 0.336 0.000 0.277 84 C C 2.955 177.734 174.990 -0.353 0.000 1.262 84 C CA 0.748 59.546 59.018 -0.368 0.000 1.733 84 C CB -1.183 26.441 27.740 -0.193 0.000 2.010 84 C HN 0.445 nan 8.230 nan 0.000 0.483 85 R N 1.018 121.484 120.500 -0.056 0.000 2.073 85 R HA -0.122 4.419 4.340 0.336 0.000 0.234 85 R C 2.253 178.572 176.300 0.032 0.000 1.134 85 R CA 1.741 57.874 56.100 0.054 0.000 0.952 85 R CB -0.385 29.954 30.300 0.066 0.000 0.850 85 R HN 0.492 nan 8.270 nan 0.000 0.433 86 A N -0.283 122.539 122.820 0.004 0.000 1.930 86 A HA -0.116 4.406 4.320 0.336 0.000 0.217 86 A C 2.134 179.738 177.584 0.033 0.000 1.175 86 A CA 1.931 53.986 52.037 0.030 0.000 0.627 86 A CB -0.728 18.293 19.000 0.035 0.000 0.815 86 A HN 0.430 nan 8.150 nan 0.000 0.443 87 T N -0.359 114.171 114.554 -0.040 0.000 2.737 87 T HA -0.076 4.476 4.350 0.336 0.000 0.265 87 T C 1.457 176.129 174.700 -0.047 0.000 1.038 87 T CA 1.545 63.607 62.100 -0.063 0.000 1.144 87 T CB -0.394 68.325 68.868 -0.248 0.000 0.866 87 T HN 0.403 nan 8.240 nan 0.000 0.434 88 F N 1.359 121.327 119.950 0.030 0.000 2.325 88 F HA 0.189 4.918 4.527 0.335 0.000 0.299 88 F C 2.238 178.049 175.800 0.019 0.000 1.090 88 F CA 0.293 58.298 58.000 0.009 0.000 1.392 88 F CB -0.613 38.392 39.000 0.008 0.000 1.053 88 F HN -0.030 nan 8.300 nan 0.000 0.521 89 K N 0.722 121.236 120.400 0.190 0.000 2.147 89 K HA -0.009 4.512 4.320 0.336 0.000 0.205 89 K C 2.046 178.705 176.600 0.099 0.000 1.049 89 K CA 1.053 57.413 56.287 0.122 0.000 0.936 89 K CB -0.642 31.911 32.500 0.089 0.000 0.722 89 K HN 0.130 nan 8.250 nan 0.000 0.446 90 A N -1.039 121.840 122.820 0.098 0.000 2.206 90 A HA 0.242 4.764 4.320 0.336 0.000 0.211 90 A C 1.306 178.938 177.584 0.081 0.000 1.158 90 A CA 1.042 53.129 52.037 0.084 0.000 0.761 90 A CB -0.384 18.669 19.000 0.088 0.000 0.801 90 A HN 0.402 nan 8.150 nan 0.000 0.473 91 G N -2.453 106.407 108.800 0.100 0.000 2.163 91 G HA2 0.162 4.324 3.960 0.336 0.000 0.213 91 G HA3 0.162 4.324 3.960 0.336 0.000 0.213 91 G C 0.351 175.303 174.900 0.086 0.000 0.991 91 G CA 0.091 45.242 45.100 0.086 0.000 0.653 91 G HN 1.498 nan 8.290 nan 0.000 0.518 92 A N 0.206 123.095 122.820 0.115 0.000 2.425 92 A HA 0.560 5.082 4.320 0.336 0.000 0.249 92 A C 1.104 178.784 177.584 0.160 0.000 1.084 92 A CA 0.738 52.829 52.037 0.091 0.000 0.781 92 A CB 0.338 19.344 19.000 0.011 0.000 1.019 92 A HN 0.204 nan 8.150 nan 0.000 0.490 93 D N 0.504 120.947 120.400 0.071 0.000 2.305 93 D HA 0.298 5.140 4.640 0.336 0.000 0.206 93 D C 0.647 176.979 176.300 0.054 0.000 0.974 93 D CA 1.597 55.612 54.000 0.025 0.000 0.871 93 D CB 0.400 41.207 40.800 0.011 0.000 0.947 93 D HN 0.701 nan 8.370 nan 0.000 0.516 94 A N 0.217 123.127 122.820 0.149 0.000 2.609 94 A HA 0.683 5.204 4.320 0.336 0.000 0.291 94 A C -1.629 176.069 177.584 0.189 0.000 1.096 94 A CA -0.587 51.600 52.037 0.250 0.000 0.684 94 A CB 1.860 21.043 19.000 0.304 0.000 1.282 94 A HN 0.066 nan 8.150 nan 0.000 0.412 95 I N 0.538 121.242 120.570 0.223 0.000 2.686 95 I HA 0.564 4.935 4.170 0.336 0.000 0.295 95 I C -1.490 174.657 176.117 0.050 0.000 1.114 95 I CA -1.043 60.244 61.300 -0.021 0.000 1.038 95 I CB 1.630 39.554 38.000 -0.127 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.298 127.831 120.570 -0.062 0.000 2.342 96 I HA 0.372 4.743 4.170 0.336 0.000 0.291 96 I C -0.710 175.410 176.117 0.004 0.000 1.010 96 I CA -0.614 60.686 61.300 0.000 0.000 1.308 96 I CB 1.483 39.435 38.000 -0.080 0.000 1.400 96 I HN 0.190 nan 8.210 nan 0.000 0.488 97 V N 5.504 125.441 119.914 0.038 0.000 2.680 97 V HA 0.337 4.659 4.120 0.336 0.000 0.309 97 V C 0.007 176.140 176.094 0.064 0.000 1.052 97 V CA -0.868 61.468 62.300 0.061 0.000 0.908 97 V CB 1.807 33.680 31.823 0.083 0.000 1.001 97 V HN 0.554 nan 8.190 nan 0.000 0.431 98 H N 2.242 121.381 119.070 0.114 0.000 2.652 98 H HA 0.252 5.013 4.556 0.341 0.000 0.349 98 H C 1.015 176.428 175.328 0.141 0.000 1.099 98 H CA 0.853 56.982 56.048 0.136 0.000 1.417 98 H CB 1.941 31.790 29.762 0.145 0.000 1.457 98 H HN 0.844 nan 8.280 nan 0.000 0.568 99 G N 2.582 111.584 108.800 0.337 0.000 2.719 99 G HA2 -0.162 4.000 3.960 0.336 0.000 0.211 99 G HA3 -0.162 4.000 3.960 0.336 0.000 0.211 99 G C 1.401 176.439 174.900 0.230 0.000 1.140 99 G CA -0.218 45.022 45.100 0.234 0.000 0.790 99 G HN 0.530 nan 8.290 nan 0.000 0.529 100 F N 2.464 122.487 119.950 0.122 0.000 2.154 100 F HA -0.005 4.628 4.527 0.177 0.000 0.301 100 F C -0.088 175.725 175.800 0.022 0.000 1.087 100 F CA 1.026 59.056 58.000 0.050 0.000 1.274 100 F CB -0.514 38.479 39.000 -0.011 0.000 1.009 100 F HN 0.125 nan 8.300 nan 0.000 0.485 101 P HA 0.184 nan 4.420 nan 0.000 0.242 101 P C -0.087 177.213 177.300 -0.000 0.000 1.197 101 P CA 1.121 64.256 63.100 0.059 0.000 0.765 101 P CB -0.194 31.564 31.700 0.095 0.000 0.936 102 G N -1.136 107.657 108.800 -0.011 0.000 2.612 102 G HA2 0.054 4.216 3.960 0.336 0.000 0.686 102 G HA3 0.054 4.216 3.960 0.336 0.000 0.686 102 G C 0.753 175.662 174.900 0.014 0.000 1.274 102 G CA -0.504 44.584 45.100 -0.020 0.000 0.849 102 G HN 0.094 nan 8.290 nan 0.000 0.595 103 A N -0.054 122.770 122.820 0.007 0.000 1.902 103 A HA 0.026 4.548 4.320 0.336 0.000 0.217 103 A C 2.229 179.826 177.584 0.022 0.000 1.181 103 A CA 2.738 54.786 52.037 0.019 0.000 0.623 103 A CB -0.664 18.344 19.000 0.012 0.000 0.818 103 A HN 1.555 nan 8.150 nan 0.000 0.443 104 D N -0.143 120.266 120.400 0.016 0.000 2.149 104 D HA -0.111 4.730 4.640 0.336 0.000 0.198 104 D C 1.802 178.119 176.300 0.028 0.000 0.990 104 D CA 1.736 55.747 54.000 0.019 0.000 0.839 104 D CB -0.964 39.844 40.800 0.013 0.000 0.948 104 D HN 0.301 nan 8.370 nan 0.000 0.460 105 S N -0.512 115.208 115.700 0.033 0.000 2.402 105 S HA -0.041 4.630 4.470 0.336 0.000 0.229 105 S C 2.155 176.788 174.600 0.056 0.000 1.021 105 S CA 0.656 58.884 58.200 0.047 0.000 0.974 105 S CB -0.095 63.138 63.200 0.056 0.000 0.800 105 S HN 0.207 nan 8.310 nan 0.000 0.484 106 V N 1.699 121.646 119.914 0.054 0.000 2.407 106 V HA -0.054 4.267 4.120 0.336 0.000 0.245 106 V C 2.454 178.574 176.094 0.043 0.000 1.041 106 V CA 1.519 63.851 62.300 0.054 0.000 1.040 106 V CB -0.543 31.310 31.823 0.049 0.000 0.671 106 V HN 0.274 nan 8.190 nan 0.000 0.455 107 R N 1.587 122.109 120.500 0.035 0.000 2.105 107 R HA -0.123 4.418 4.340 0.336 0.000 0.239 107 R C 2.100 178.423 176.300 0.038 0.000 1.135 107 R CA 1.968 58.087 56.100 0.031 0.000 0.967 107 R CB -1.025 29.290 30.300 0.024 0.000 0.861 107 R HN 0.432 nan 8.270 nan 0.000 0.442 108 A N -0.358 122.487 122.820 0.042 0.000 1.908 108 A HA -0.191 4.330 4.320 0.336 0.000 0.218 108 A C 2.527 180.150 177.584 0.064 0.000 1.181 108 A CA 1.735 53.801 52.037 0.048 0.000 0.627 108 A CB -1.064 17.963 19.000 0.044 0.000 0.818 108 A HN 0.563 nan 8.150 nan 0.000 0.445 109 C N -0.970 118.373 119.300 0.070 0.000 2.466 109 C HA 0.037 4.698 4.460 0.336 0.000 0.278 109 C C 2.597 177.658 174.990 0.119 0.000 1.288 109 C CA 0.778 59.855 59.018 0.098 0.000 1.722 109 C CB -1.494 26.299 27.740 0.089 0.000 2.017 109 C HN 0.625 nan 8.230 nan 0.000 0.488 110 L N 1.458 122.725 121.223 0.073 0.000 2.079 110 L HA -0.167 4.375 4.340 0.336 0.000 0.210 110 L C 2.388 179.288 176.870 0.050 0.000 1.081 110 L CA 1.320 56.190 54.840 0.049 0.000 0.752 110 L CB -0.727 41.343 42.059 0.019 0.000 0.896 110 L HN 0.456 nan 8.230 nan 0.000 0.433 111 N N -0.147 118.586 118.700 0.055 0.000 2.058 111 N HA -0.152 4.790 4.740 0.336 0.000 0.191 111 N C 1.879 177.429 175.510 0.067 0.000 1.037 111 N CA 1.468 54.547 53.050 0.048 0.000 0.848 111 N CB -0.538 37.976 38.487 0.044 0.000 1.021 111 N HN 0.149 nan 8.380 nan 0.000 0.422 112 V N 1.778 121.762 119.914 0.116 0.000 2.427 112 V HA -0.150 4.171 4.120 0.336 0.000 0.248 112 V C 2.500 178.700 176.094 0.176 0.000 1.051 112 V CA 1.650 64.056 62.300 0.176 0.000 1.048 112 V CB -1.005 30.966 31.823 0.248 0.000 0.666 112 V HN 0.285 nan 8.190 nan 0.000 0.456 113 A N -0.256 122.670 122.820 0.176 0.000 1.902 113 A HA -0.280 4.241 4.320 0.336 0.000 0.217 113 A C 2.303 179.800 177.584 -0.145 0.000 1.181 113 A CA 2.030 54.014 52.037 -0.089 0.000 0.623 113 A CB -0.487 18.512 19.000 -0.001 0.000 0.818 113 A HN 0.625 nan 8.150 nan 0.000 0.443 114 E N -0.124 120.045 120.200 -0.052 0.000 2.106 114 E HA -0.203 4.349 4.350 0.336 0.000 0.192 114 E C 1.841 178.410 176.600 -0.052 0.000 0.984 114 E CA 1.259 57.626 56.400 -0.055 0.000 0.806 114 E CB -0.119 29.566 29.700 -0.025 0.000 0.750 114 E HN 0.756 nan 8.360 nan 0.000 0.458 115 E N -0.380 119.805 120.200 -0.025 0.000 2.150 115 E HA -0.117 4.434 4.350 0.336 0.000 0.193 115 E C 1.568 178.148 176.600 -0.033 0.000 0.985 115 E CA 0.911 57.304 56.400 -0.013 0.000 0.814 115 E CB 0.065 29.777 29.700 0.021 0.000 0.752 115 E HN 0.376 nan 8.360 nan 0.000 0.466 116 M N -0.620 118.934 119.600 -0.077 0.000 2.356 116 M HA 0.213 4.895 4.480 0.336 0.000 0.262 116 M C 0.511 176.696 176.300 -0.193 0.000 1.097 116 M CA 0.067 55.300 55.300 -0.112 0.000 0.991 116 M CB 1.376 33.927 32.600 -0.082 0.000 1.450 116 M HN 0.133 nan 8.290 nan 0.000 0.495 117 G N 2.397 111.083 108.800 -0.191 0.000 2.298 117 G HA2 -0.201 3.961 3.960 0.336 0.000 0.287 117 G HA3 -0.201 3.961 3.960 0.336 0.000 0.287 117 G C -0.291 174.448 174.900 -0.269 0.000 1.075 117 G CA -0.071 44.919 45.100 -0.184 0.000 0.960 117 G HN 0.354 nan 8.290 nan 0.000 0.502 118 R N -0.857 119.403 120.500 -0.400 0.000 2.987 118 R HA 0.794 5.335 4.340 0.336 0.000 0.248 118 R C -0.351 175.782 176.300 -0.278 0.000 1.264 118 R CA -0.922 54.890 56.100 -0.480 0.000 1.026 118 R CB 0.760 30.326 30.300 -1.223 0.000 1.286 118 R HN 0.263 nan 8.270 nan 0.000 0.483 119 E N 0.513 120.630 120.200 -0.138 0.000 2.256 119 E HA 0.442 4.994 4.350 0.336 0.000 0.267 119 E C -0.851 175.815 176.600 0.110 0.000 0.892 119 E CA -0.957 55.423 56.400 -0.033 0.000 0.775 119 E CB 2.807 32.495 29.700 -0.020 0.000 1.207 119 E HN 0.127 nan 8.360 nan 0.000 0.420 120 V N 2.796 122.724 119.914 0.023 0.000 2.435 120 V HA 0.391 4.713 4.120 0.336 0.000 0.290 120 V C -0.668 175.389 176.094 -0.062 0.000 1.030 120 V CA -0.557 61.791 62.300 0.080 0.000 0.881 120 V CB 0.685 32.529 31.823 0.035 0.000 0.983 120 V HN 0.491 nan 8.190 nan 0.000 0.445 121 F N 4.842 124.767 119.950 -0.041 0.000 2.411 121 F HA 0.518 5.245 4.527 0.333 0.000 0.352 121 F C -0.109 175.633 175.800 -0.095 0.000 1.123 121 F CA -0.566 57.392 58.000 -0.071 0.000 1.044 121 F CB 1.725 40.717 39.000 -0.014 0.000 1.135 121 F HN 0.310 nan 8.300 nan 0.000 0.461 122 L N 5.949 127.117 121.223 -0.091 0.000 2.260 122 L HA 0.426 4.967 4.340 0.336 0.000 0.289 122 L C -0.878 176.052 176.870 0.101 0.000 1.057 122 L CA -0.604 54.217 54.840 -0.031 0.000 0.811 122 L CB 0.711 42.682 42.059 -0.146 0.000 1.184 122 L HN 0.519 nan 8.230 nan 0.000 0.429 123 L N 5.235 126.516 121.223 0.096 0.000 2.295 123 L HA 0.323 4.865 4.340 0.336 0.000 0.288 123 L C 1.195 178.169 176.870 0.172 0.000 1.079 123 L CA 0.798 55.695 54.840 0.096 0.000 0.830 123 L CB 0.679 42.699 42.059 -0.065 0.000 1.200 123 L HN 0.906 nan 8.230 nan 0.000 0.438 124 T N 0.816 115.489 114.554 0.199 0.000 3.010 124 T HA 0.169 4.720 4.350 0.336 0.000 0.252 124 T C 0.556 175.366 174.700 0.183 0.000 1.047 124 T CA 0.249 62.473 62.100 0.206 0.000 1.140 124 T CB 0.026 69.010 68.868 0.193 0.000 0.885 124 T HN 0.585 nan 8.240 nan 0.000 0.464 125 E N -0.133 120.155 120.200 0.147 0.000 2.321 125 E HA 0.514 5.066 4.350 0.336 0.000 0.278 125 E C -1.409 175.260 176.600 0.116 0.000 0.902 125 E CA -0.696 55.776 56.400 0.120 0.000 0.758 125 E CB 2.005 31.748 29.700 0.072 0.000 1.213 125 E HN 0.257 nan 8.360 nan 0.000 0.426 126 M N 1.642 121.320 119.600 0.132 0.000 2.444 126 M HA 0.371 5.053 4.480 0.336 0.000 0.319 126 M C 1.069 177.434 176.300 0.108 0.000 1.183 126 M CA -0.232 55.172 55.300 0.173 0.000 1.032 126 M CB 1.447 34.252 32.600 0.342 0.000 1.569 126 M HN 0.745 nan 8.290 nan 0.000 0.468 127 G N -0.543 108.347 108.800 0.149 0.000 3.088 127 G HA2 0.045 4.206 3.960 0.336 0.000 0.217 127 G HA3 0.045 4.206 3.960 0.336 0.000 0.217 127 G C 0.328 175.273 174.900 0.076 0.000 1.159 127 G CA -0.218 44.929 45.100 0.078 0.000 0.760 127 G HN 0.801 nan 8.290 nan 0.000 0.550 128 H N -0.379 118.702 119.070 0.018 0.000 2.546 128 H HA 0.310 5.068 4.556 0.337 0.000 0.365 128 H C -1.971 173.358 175.328 0.002 0.000 1.220 128 H CA -2.128 53.927 56.048 0.012 0.000 1.386 128 H CB 0.647 30.420 29.762 0.018 0.000 1.510 128 H HN -0.172 nan 8.280 nan 0.000 0.591 129 P HA -0.137 nan 4.420 nan 0.000 0.216 129 P C 1.757 178.928 177.300 -0.215 0.000 1.157 129 P CA 2.428 65.462 63.100 -0.110 0.000 0.880 129 P CB -0.411 31.276 31.700 -0.022 0.000 0.791 130 G N -0.177 108.501 108.800 -0.203 0.000 2.479 130 G HA2 -0.245 3.916 3.960 0.336 0.000 0.220 130 G HA3 -0.245 3.916 3.960 0.336 0.000 0.220 130 G C 1.583 176.283 174.900 -0.333 0.000 1.115 130 G CA 0.768 45.766 45.100 -0.169 0.000 0.757 130 G HN 0.360 nan 8.290 nan 0.000 0.560 131 A N 0.786 123.176 122.820 -0.717 0.000 2.070 131 A HA -0.015 4.507 4.320 0.336 0.000 0.220 131 A C 2.094 179.546 177.584 -0.220 0.000 1.159 131 A CA 1.654 53.442 52.037 -0.415 0.000 0.656 131 A CB -0.269 18.487 19.000 -0.407 0.000 0.800 131 A HN 0.503 nan 8.150 nan 0.000 0.453 132 E N -0.653 119.413 120.200 -0.222 0.000 2.274 132 E HA -0.116 4.436 4.350 0.336 0.000 0.194 132 E C 1.883 178.356 176.600 -0.212 0.000 0.996 132 E CA 0.936 57.236 56.400 -0.167 0.000 0.840 132 E CB -0.241 29.373 29.700 -0.144 0.000 0.772 132 E HN 0.704 nan 8.360 nan 0.000 0.491 133 M N -0.599 118.814 119.600 -0.313 0.000 2.099 133 M HA -0.113 4.569 4.480 0.336 0.000 0.262 133 M C 1.180 177.004 176.300 -0.794 0.000 1.067 133 M CA 1.766 56.696 55.300 -0.617 0.000 1.124 133 M CB 0.033 32.150 32.600 -0.805 0.000 1.353 133 M HN 0.118 nan 8.290 nan 0.000 0.410 134 F N -1.899 118.013 119.950 -0.064 0.000 2.577 134 F HA 0.256 4.878 4.527 0.158 0.000 0.282 134 F C 1.801 177.600 175.800 -0.003 0.000 0.957 134 F CA -0.309 57.674 58.000 -0.028 0.000 1.168 134 F CB -0.298 38.633 39.000 -0.114 0.000 0.958 134 F HN -0.121 nan 8.300 nan 0.000 0.702 135 I N 0.489 121.088 120.570 0.047 0.000 2.179 135 I HA -0.297 4.074 4.170 0.336 0.000 0.242 135 I C 2.563 178.755 176.117 0.124 0.000 1.088 135 I CA 1.632 62.969 61.300 0.061 0.000 1.357 135 I CB -0.440 37.559 38.000 -0.002 0.000 1.051 135 I HN 0.245 nan 8.210 nan 0.000 0.409 136 Q N 1.019 120.846 119.800 0.045 0.000 2.112 136 Q HA -0.208 4.333 4.340 0.336 0.000 0.206 136 Q C 2.178 178.214 176.000 0.061 0.000 0.987 136 Q CA 2.033 57.856 55.803 0.033 0.000 0.858 136 Q CB -0.340 28.386 28.738 -0.020 0.000 0.905 136 Q HN 0.580 nan 8.270 nan 0.000 0.420 137 G N -0.665 108.181 108.800 0.077 0.000 2.509 137 G HA2 -0.090 4.072 3.960 0.336 0.000 0.218 137 G HA3 -0.090 4.072 3.960 0.336 0.000 0.218 137 G C 1.094 176.063 174.900 0.115 0.000 1.124 137 G CA 0.695 45.846 45.100 0.084 0.000 0.776 137 G HN 0.455 nan 8.290 nan 0.000 0.547 138 A N -0.033 122.895 122.820 0.180 0.000 2.343 138 A HA 0.707 5.228 4.320 0.336 0.000 0.223 138 A C 2.446 180.119 177.584 0.150 0.000 1.214 138 A CA 1.186 53.329 52.037 0.176 0.000 0.900 138 A CB -0.087 19.087 19.000 0.291 0.000 0.942 138 A HN 0.463 nan 8.150 nan 0.000 0.507 139 A N 1.047 123.952 122.820 0.140 0.000 1.892 139 A HA -0.243 4.279 4.320 0.336 0.000 0.218 139 A C 1.692 179.322 177.584 0.077 0.000 1.188 139 A CA 2.223 54.330 52.037 0.116 0.000 0.631 139 A CB -0.609 18.442 19.000 0.085 0.000 0.822 139 A HN 0.407 nan 8.150 nan 0.000 0.447 140 D N -0.967 119.461 120.400 0.046 0.000 2.117 140 D HA -0.138 4.704 4.640 0.336 0.000 0.197 140 D C 1.933 178.251 176.300 0.029 0.000 0.987 140 D CA 1.507 55.520 54.000 0.021 0.000 0.829 140 D CB -0.337 40.466 40.800 0.005 0.000 0.961 140 D HN 0.727 nan 8.370 nan 0.000 0.460 141 E N 0.024 120.247 120.200 0.038 0.000 2.110 141 E HA -0.128 4.424 4.350 0.336 0.000 0.193 141 E C 2.130 178.759 176.600 0.049 0.000 0.988 141 E CA 0.565 56.984 56.400 0.032 0.000 0.804 141 E CB -0.050 29.664 29.700 0.022 0.000 0.745 141 E HN 0.261 nan 8.360 nan 0.000 0.458 142 I N 0.743 121.358 120.570 0.076 0.000 2.315 142 I HA -0.240 4.132 4.170 0.336 0.000 0.248 142 I C 2.529 178.724 176.117 0.130 0.000 1.117 142 I CA 0.906 62.270 61.300 0.107 0.000 1.404 142 I CB -0.308 37.786 38.000 0.157 0.000 1.071 142 I HN 0.183 nan 8.210 nan 0.000 0.419 143 A N 0.941 123.826 122.820 0.107 0.000 1.902 143 A HA -0.192 4.329 4.320 0.336 0.000 0.217 143 A C 2.394 180.023 177.584 0.075 0.000 1.181 143 A CA 1.389 53.481 52.037 0.091 0.000 0.623 143 A CB -0.535 18.452 19.000 -0.023 0.000 0.818 143 A HN 0.307 nan 8.150 nan 0.000 0.443 144 R N -1.219 119.307 120.500 0.043 0.000 2.096 144 R HA -0.096 4.446 4.340 0.336 0.000 0.235 144 R C 2.313 178.650 176.300 0.061 0.000 1.127 144 R CA 1.512 57.633 56.100 0.035 0.000 0.968 144 R CB -0.440 29.871 30.300 0.019 0.000 0.861 144 R HN 0.720 nan 8.270 nan 0.000 0.440 145 M N 0.285 119.927 119.600 0.071 0.000 2.117 145 M HA -0.097 4.584 4.480 0.336 0.000 0.262 145 M C 2.050 178.408 176.300 0.097 0.000 1.065 145 M CA 2.116 57.457 55.300 0.068 0.000 1.114 145 M CB -0.339 32.297 32.600 0.060 0.000 1.361 145 M HN 0.213 nan 8.290 nan 0.000 0.408 146 G N -0.137 108.760 108.800 0.162 0.000 2.446 146 G HA2 -0.188 3.973 3.960 0.336 0.000 0.217 146 G HA3 -0.188 3.973 3.960 0.336 0.000 0.217 146 G C 1.322 176.348 174.900 0.209 0.000 1.168 146 G CA 1.157 46.385 45.100 0.214 0.000 0.771 146 G HN 0.411 nan 8.290 nan 0.000 0.551 147 V N 1.397 121.433 119.914 0.204 0.000 2.287 147 V HA -0.168 4.153 4.120 0.336 0.000 0.248 147 V C 2.556 178.699 176.094 0.083 0.000 1.053 147 V CA 2.189 64.571 62.300 0.138 0.000 1.027 147 V CB -0.453 31.412 31.823 0.069 0.000 0.646 147 V HN 0.263 nan 8.190 nan 0.000 0.447 148 D N 0.056 120.495 120.400 0.064 0.000 2.178 148 D HA -0.099 4.742 4.640 0.336 0.000 0.201 148 D C 1.923 178.246 176.300 0.037 0.000 0.980 148 D CA 1.149 55.175 54.000 0.042 0.000 0.842 148 D CB -0.152 40.668 40.800 0.034 0.000 0.948 148 D HN 0.362 nan 8.370 nan 0.000 0.472 149 L N -0.749 120.501 121.223 0.044 0.000 2.554 149 L HA 0.145 4.687 4.340 0.336 0.000 0.226 149 L C 1.444 178.326 176.870 0.020 0.000 1.137 149 L CA 0.431 55.288 54.840 0.029 0.000 0.863 149 L CB -0.034 42.041 42.059 0.027 0.000 0.985 149 L HN 0.123 nan 8.230 nan 0.000 0.451 150 G N 0.069 108.888 108.800 0.033 0.000 2.136 150 G HA2 -0.242 3.919 3.960 0.336 0.000 0.242 150 G HA3 -0.242 3.919 3.960 0.336 0.000 0.242 150 G C 0.244 175.145 174.900 0.002 0.000 0.989 150 G CA 0.014 45.128 45.100 0.022 0.000 0.682 150 G HN 0.089 nan 8.290 nan 0.000 0.522 151 V N 0.236 120.147 119.914 -0.006 0.000 2.655 151 V HA 0.279 4.600 4.120 0.336 0.000 0.300 151 V C 1.385 177.429 176.094 -0.083 0.000 1.044 151 V CA 1.218 63.439 62.300 -0.133 0.000 1.095 151 V CB 1.450 33.102 31.823 -0.285 0.000 0.952 151 V HN 0.414 nan 8.190 nan 0.000 0.485 152 K N 2.315 122.613 120.400 -0.169 0.000 2.402 152 K HA 0.273 4.795 4.320 0.336 0.000 0.203 152 K C -0.052 176.506 176.600 -0.070 0.000 1.077 152 K CA -0.113 56.165 56.287 -0.016 0.000 1.051 152 K CB 0.500 32.982 32.500 -0.030 0.000 0.907 152 K HN 0.589 nan 8.250 nan 0.000 0.554 153 N N 0.631 119.059 118.700 -0.454 0.000 2.314 153 N HA 0.311 5.252 4.740 0.336 0.000 0.294 153 N C -1.295 173.843 175.510 -0.621 0.000 1.029 153 N CA -0.288 52.419 53.050 -0.570 0.000 0.845 153 N CB 1.457 39.064 38.487 -1.467 0.000 1.321 153 N HN -0.075 nan 8.380 nan 0.000 0.481 154 Y N -0.478 119.823 120.300 0.002 0.000 2.609 154 Y HA 0.558 5.307 4.550 0.332 0.000 0.342 154 Y C -0.212 175.808 175.900 0.201 0.000 1.058 154 Y CA -0.995 57.169 58.100 0.107 0.000 1.055 154 Y CB 1.898 40.389 38.460 0.050 0.000 1.292 154 Y HN 0.068 nan 8.280 nan 0.000 0.476 155 V N 1.293 121.396 119.914 0.314 0.000 2.577 155 V HA 0.865 5.187 4.120 0.336 0.000 0.303 155 V C -0.171 176.012 176.094 0.149 0.000 1.042 155 V CA -0.600 61.818 62.300 0.197 0.000 0.872 155 V CB 1.415 33.321 31.823 0.138 0.000 0.998 155 V HN 0.931 nan 8.190 nan 0.000 0.423 156 G N 4.111 112.973 108.800 0.103 0.000 2.605 156 G HA2 0.794 4.955 3.960 0.336 0.000 0.296 156 G HA3 0.794 4.955 3.960 0.336 0.000 0.296 156 G C -3.209 171.725 174.900 0.057 0.000 1.304 156 G CA -1.680 43.465 45.100 0.074 0.000 0.941 156 G HN 0.488 nan 8.290 nan 0.000 0.475 157 P HA 0.144 nan 4.420 nan 0.000 0.281 157 P C 0.676 177.999 177.300 0.039 0.000 1.286 157 P CA -0.002 63.124 63.100 0.043 0.000 0.772 157 P CB 1.972 33.694 31.700 0.037 0.000 0.862 158 S N 3.152 118.878 115.700 0.043 0.000 2.423 158 S HA -0.105 4.566 4.470 0.336 0.000 0.231 158 S C 1.714 176.338 174.600 0.039 0.000 1.014 158 S CA 1.960 60.188 58.200 0.047 0.000 0.965 158 S CB -0.950 62.271 63.200 0.035 0.000 0.785 158 S HN 0.623 nan 8.310 nan 0.000 0.495 159 T N -0.458 114.115 114.554 0.030 0.000 3.007 159 T HA 0.083 4.634 4.350 0.336 0.000 0.270 159 T C 0.841 175.549 174.700 0.013 0.000 1.107 159 T CA 0.409 62.522 62.100 0.021 0.000 1.118 159 T CB -0.280 68.600 68.868 0.020 0.000 0.889 159 T HN 0.355 nan 8.240 nan 0.000 0.506 160 R N 1.458 121.964 120.500 0.011 0.000 2.585 160 R HA 0.257 4.798 4.340 0.336 0.000 0.278 160 R C -2.221 174.071 176.300 -0.012 0.000 1.663 160 R CA -1.853 54.244 56.100 -0.006 0.000 1.592 160 R CB 1.300 31.587 30.300 -0.022 0.000 1.200 160 R HN 0.196 nan 8.270 nan 0.000 0.611 161 P HA -0.267 nan 4.420 nan 0.000 0.217 161 P C 1.048 178.261 177.300 -0.145 0.000 1.148 161 P CA 1.416 64.541 63.100 0.042 0.000 0.828 161 P CB 0.387 32.190 31.700 0.172 0.000 0.783 162 E N 0.370 120.501 120.200 -0.115 0.000 2.152 162 E HA -0.164 4.388 4.350 0.336 0.000 0.192 162 E C 1.856 178.335 176.600 -0.202 0.000 0.983 162 E CA 0.899 57.194 56.400 -0.174 0.000 0.818 162 E CB -0.538 29.108 29.700 -0.091 0.000 0.758 162 E HN 0.128 nan 8.360 nan 0.000 0.467 163 R N 0.385 120.801 120.500 -0.140 0.000 2.093 163 R HA 0.052 4.594 4.340 0.336 0.000 0.224 163 R C 2.476 178.689 176.300 -0.146 0.000 1.101 163 R CA 0.617 56.648 56.100 -0.115 0.000 0.979 163 R CB -1.035 29.228 30.300 -0.062 0.000 0.877 163 R HN 0.249 nan 8.270 nan 0.000 0.441 164 L N 0.892 122.018 121.223 -0.162 0.000 2.046 164 L HA -0.070 4.471 4.340 0.336 0.000 0.208 164 L C 2.362 179.034 176.870 -0.331 0.000 1.077 164 L CA 1.783 56.534 54.840 -0.149 0.000 0.747 164 L CB -0.763 41.277 42.059 -0.031 0.000 0.896 164 L HN 0.093 nan 8.230 nan 0.000 0.432 165 S N -0.871 114.392 115.700 -0.729 0.000 2.368 165 S HA -0.244 4.428 4.470 0.336 0.000 0.225 165 S C 2.278 176.629 174.600 -0.415 0.000 1.030 165 S CA 1.338 58.931 58.200 -1.011 0.000 0.999 165 S CB -0.341 62.040 63.200 -1.365 0.000 0.844 165 S HN 0.493 nan 8.310 nan 0.000 0.459 166 R N 0.920 121.244 120.500 -0.293 0.000 2.081 166 R HA 0.033 4.574 4.340 0.336 0.000 0.235 166 R C 2.166 178.381 176.300 -0.142 0.000 1.131 166 R CA 1.599 57.595 56.100 -0.173 0.000 0.960 166 R CB -1.237 28.986 30.300 -0.127 0.000 0.856 166 R HN 0.481 nan 8.270 nan 0.000 0.436 167 L N 0.667 121.805 121.223 -0.141 0.000 2.012 167 L HA -0.106 4.435 4.340 0.336 0.000 0.210 167 L C 2.274 179.052 176.870 -0.155 0.000 1.073 167 L CA 2.143 56.906 54.840 -0.129 0.000 0.748 167 L CB -0.773 41.232 42.059 -0.090 0.000 0.891 167 L HN 0.174 nan 8.230 nan 0.000 0.431 168 R N 0.269 120.695 120.500 -0.124 0.000 2.081 168 R HA -0.161 4.380 4.340 0.336 0.000 0.235 168 R C 2.090 178.343 176.300 -0.078 0.000 1.131 168 R CA 1.989 58.043 56.100 -0.077 0.000 0.960 168 R CB -0.596 29.714 30.300 0.016 0.000 0.856 168 R HN 0.612 nan 8.270 nan 0.000 0.436 169 E N -0.126 120.022 120.200 -0.085 0.000 2.058 169 E HA -0.185 4.366 4.350 0.336 0.000 0.194 169 E C 2.068 178.623 176.600 -0.074 0.000 0.997 169 E CA 1.719 58.080 56.400 -0.065 0.000 0.801 169 E CB -0.226 29.433 29.700 -0.068 0.000 0.746 169 E HN 0.394 nan 8.360 nan 0.000 0.450 170 I N 1.455 121.965 120.570 -0.101 0.000 2.179 170 I HA -0.239 4.132 4.170 0.336 0.000 0.242 170 I C 2.659 178.695 176.117 -0.136 0.000 1.088 170 I CA 1.085 62.321 61.300 -0.106 0.000 1.357 170 I CB -0.380 37.553 38.000 -0.113 0.000 1.051 170 I HN 0.186 nan 8.210 nan 0.000 0.409 171 I N -1.032 119.405 120.570 -0.221 0.000 2.928 171 I HA 0.295 4.666 4.170 0.336 0.000 0.266 171 I C 1.055 177.101 176.117 -0.118 0.000 1.234 171 I CA 0.504 61.642 61.300 -0.270 0.000 1.483 171 I CB -0.781 36.852 38.000 -0.612 0.000 1.097 171 I HN 0.261 nan 8.210 nan 0.000 0.455 172 G N 1.534 110.286 108.800 -0.079 0.000 2.730 172 G HA2 -0.189 3.972 3.960 0.336 0.000 0.686 172 G HA3 -0.189 3.972 3.960 0.336 0.000 0.686 172 G C 0.006 174.905 174.900 -0.002 0.000 1.343 172 G CA -0.091 44.993 45.100 -0.026 0.000 0.826 172 G HN 0.263 nan 8.290 nan 0.000 0.582 173 Q N -0.226 119.585 119.800 0.018 0.000 2.291 173 Q HA -0.054 4.488 4.340 0.336 0.000 0.205 173 Q C 1.883 177.915 176.000 0.054 0.000 0.970 173 Q CA 1.827 57.652 55.803 0.036 0.000 0.876 173 Q CB -0.037 28.721 28.738 0.035 0.000 0.935 173 Q HN 0.674 nan 8.270 nan 0.000 0.455 174 D N 0.450 120.881 120.400 0.051 0.000 2.183 174 D HA -0.011 4.830 4.640 0.336 0.000 0.203 174 D C 0.442 176.804 176.300 0.104 0.000 0.969 174 D CA 0.363 54.403 54.000 0.068 0.000 0.842 174 D CB 0.091 40.921 40.800 0.050 0.000 0.957 174 D HN -0.022 nan 8.370 nan 0.000 0.484 175 S N 0.088 115.853 115.700 0.108 0.000 2.584 175 S HA 0.160 4.832 4.470 0.336 0.000 0.270 175 S C -0.094 174.648 174.600 0.238 0.000 1.346 175 S CA -0.505 57.803 58.200 0.179 0.000 1.018 175 S CB 0.611 63.919 63.200 0.179 0.000 0.899 175 S HN 0.069 nan 8.310 nan 0.000 0.542 176 F N 2.145 122.156 119.950 0.101 0.000 2.420 176 F HA 0.634 5.363 4.527 0.336 0.000 0.342 176 F C -0.689 175.219 175.800 0.180 0.000 1.113 176 F CA -1.114 56.946 58.000 0.100 0.000 1.059 176 F CB 0.867 39.889 39.000 0.037 0.000 1.128 176 F HN 0.320 nan 8.300 nan 0.000 0.475 177 L N 8.532 129.549 121.223 -0.344 0.000 2.409 177 L HA 0.620 5.162 4.340 0.336 0.000 0.272 177 L C -1.202 175.496 176.870 -0.287 0.000 0.980 177 L CA -0.681 54.073 54.840 -0.144 0.000 0.826 177 L CB 1.462 43.503 42.059 -0.030 0.000 1.268 177 L HN 0.565 nan 8.230 nan 0.000 0.407 178 I N 0.947 121.471 120.570 -0.077 0.000 2.693 178 I HA 0.848 5.220 4.170 0.336 0.000 0.303 178 I C -0.624 175.492 176.117 -0.002 0.000 1.025 178 I CA -0.575 60.679 61.300 -0.076 0.000 1.086 178 I CB 2.175 40.156 38.000 -0.032 0.000 1.268 178 I HN 0.624 nan 8.210 nan 0.000 0.440 179 S N 5.640 121.334 115.700 -0.010 0.000 2.677 179 S HA 0.645 5.317 4.470 0.336 0.000 0.283 179 S C -2.833 171.773 174.600 0.010 0.000 1.159 179 S CA -1.073 57.136 58.200 0.015 0.000 1.001 179 S CB 1.822 65.039 63.200 0.029 0.000 1.032 179 S HN 0.663 nan 8.310 nan 0.000 0.487 180 P HA 0.590 nan 4.420 nan 0.000 0.283 180 P C 0.543 177.856 177.300 0.022 0.000 1.278 180 P CA 0.113 63.221 63.100 0.013 0.000 0.834 180 P CB 1.186 32.893 31.700 0.012 0.000 1.150 181 G N -1.396 107.415 108.800 0.018 0.000 2.184 181 G HA2 -0.147 4.015 3.960 0.336 0.000 0.206 181 G HA3 -0.147 4.015 3.960 0.336 0.000 0.206 181 G C -0.256 174.649 174.900 0.008 0.000 0.995 181 G CA -0.211 44.900 45.100 0.020 0.000 0.651 181 G HN 0.485 nan 8.290 nan 0.000 0.511 182 V N 0.906 120.820 119.914 -0.000 0.000 2.530 182 V HA 0.641 4.963 4.120 0.336 0.000 0.282 182 V C 1.592 177.671 176.094 -0.025 0.000 1.048 182 V CA 1.311 63.605 62.300 -0.010 0.000 0.997 182 V CB 0.572 32.388 31.823 -0.012 0.000 0.987 182 V HN 1.963 nan 8.190 nan 0.000 0.477 183 G N 4.870 113.654 108.800 -0.027 0.000 3.226 183 G HA2 -0.220 3.941 3.960 0.336 0.000 0.270 183 G HA3 -0.220 3.941 3.960 0.336 0.000 0.270 183 G C 1.177 176.052 174.900 -0.041 0.000 1.592 183 G CA 0.383 45.458 45.100 -0.041 0.000 1.055 183 G HN 1.347 nan 8.290 nan 0.000 0.582 184 A N -0.075 122.712 122.820 -0.056 0.000 1.917 184 A HA -0.057 4.464 4.320 0.336 0.000 0.219 184 A C 2.181 179.748 177.584 -0.027 0.000 1.182 184 A CA 2.622 54.627 52.037 -0.053 0.000 0.633 184 A CB -0.559 18.395 19.000 -0.076 0.000 0.819 184 A HN 0.785 nan 8.150 nan 0.000 0.448 185 Q N -2.006 117.784 119.800 -0.016 0.000 2.403 185 Q HA 0.297 4.839 4.340 0.336 0.000 0.203 185 Q C 1.175 177.176 176.000 0.002 0.000 0.932 185 Q CA 0.380 56.184 55.803 0.001 0.000 0.945 185 Q CB 0.241 28.989 28.738 0.016 0.000 1.045 185 Q HN 0.908 nan 8.270 nan 0.000 0.511 186 G N 0.246 109.043 108.800 -0.006 0.000 2.232 186 G HA2 -0.234 3.928 3.960 0.336 0.000 0.226 186 G HA3 -0.234 3.928 3.960 0.336 0.000 0.226 186 G C 0.456 175.356 174.900 -0.001 0.000 0.996 186 G CA -0.433 44.665 45.100 -0.004 0.000 0.626 186 G HN 0.527 nan 8.290 nan 0.000 0.509 187 G N 0.249 109.050 108.800 0.003 0.000 2.432 187 G HA2 0.416 4.578 3.960 0.336 0.000 0.239 187 G HA3 0.416 4.578 3.960 0.336 0.000 0.239 187 G C -0.318 174.582 174.900 0.001 0.000 1.291 187 G CA 0.768 45.874 45.100 0.009 0.000 0.863 187 G HN 0.510 nan 8.290 nan 0.000 0.560 188 D N 1.939 122.341 120.400 0.004 0.000 2.225 188 D HA 0.374 5.216 4.640 0.336 0.000 0.248 188 D C -1.283 175.010 176.300 -0.011 0.000 1.096 188 D CA -1.722 52.274 54.000 -0.006 0.000 0.863 188 D CB 1.993 42.790 40.800 -0.005 0.000 1.156 188 D HN 0.036 nan 8.370 nan 0.000 0.450 189 P HA -0.084 nan 4.420 nan 0.000 0.213 189 P C 1.317 178.596 177.300 -0.036 0.000 1.170 189 P CA 1.397 64.481 63.100 -0.027 0.000 0.902 189 P CB 0.062 31.743 31.700 -0.033 0.000 0.789 190 G N -0.053 108.722 108.800 -0.042 0.000 2.446 190 G HA2 -0.255 3.906 3.960 0.336 0.000 0.217 190 G HA3 -0.255 3.906 3.960 0.336 0.000 0.217 190 G C 1.538 176.387 174.900 -0.086 0.000 1.168 190 G CA 0.727 45.792 45.100 -0.059 0.000 0.771 190 G HN 0.198 nan 8.290 nan 0.000 0.551 191 E N 0.390 120.551 120.200 -0.066 0.000 2.077 191 E HA -0.095 4.456 4.350 0.336 0.000 0.193 191 E C 2.799 179.344 176.600 -0.091 0.000 0.989 191 E CA 1.405 57.757 56.400 -0.080 0.000 0.800 191 E CB -0.761 28.936 29.700 -0.004 0.000 0.746 191 E HN 0.357 nan 8.360 nan 0.000 0.452 192 T N 1.724 116.266 114.554 -0.020 0.000 2.788 192 T HA -0.071 4.481 4.350 0.336 0.000 0.268 192 T C 1.940 176.620 174.700 -0.034 0.000 1.044 192 T CA 0.664 62.783 62.100 0.032 0.000 1.139 192 T CB -0.135 68.751 68.868 0.029 0.000 0.867 192 T HN 0.112 nan 8.240 nan 0.000 0.454 193 L N 0.506 121.676 121.223 -0.090 0.000 2.622 193 L HA 0.092 4.634 4.340 0.336 0.000 0.233 193 L C 2.520 179.267 176.870 -0.204 0.000 1.156 193 L CA 0.509 55.285 54.840 -0.107 0.000 0.866 193 L CB -0.350 41.663 42.059 -0.076 0.000 0.980 193 L HN 0.167 nan 8.230 nan 0.000 0.448 194 R N -0.744 119.511 120.500 -0.409 0.000 2.148 194 R HA -0.059 4.482 4.340 0.336 0.000 0.223 194 R C 1.382 177.244 176.300 -0.730 0.000 1.088 194 R CA 1.246 56.936 56.100 -0.682 0.000 0.985 194 R CB 0.041 29.651 30.300 -1.151 0.000 0.880 194 R HN 0.280 nan 8.270 nan 0.000 0.451 195 F N -0.961 118.974 119.950 -0.025 0.000 2.619 195 F HA 0.380 5.112 4.527 0.340 0.000 0.281 195 F C 0.885 176.658 175.800 -0.045 0.000 1.065 195 F CA -0.678 57.303 58.000 -0.031 0.000 1.304 195 F CB -0.181 38.802 39.000 -0.029 0.000 1.059 195 F HN -0.182 nan 8.300 nan 0.000 0.648 196 A N 0.567 123.442 122.820 0.091 0.000 2.304 196 A HA 0.324 4.845 4.320 0.336 0.000 0.301 196 A C 0.799 178.340 177.584 -0.070 0.000 1.132 196 A CA -0.360 51.675 52.037 -0.003 0.000 0.819 196 A CB 0.287 19.285 19.000 -0.004 0.000 1.094 196 A HN 0.219 nan 8.150 nan 0.000 0.492 197 D N 0.418 120.715 120.400 -0.172 0.000 2.183 197 D HA 0.173 5.015 4.640 0.336 0.000 0.203 197 D C 0.685 176.921 176.300 -0.106 0.000 0.969 197 D CA 1.870 55.773 54.000 -0.162 0.000 0.842 197 D CB 0.258 40.839 40.800 -0.366 0.000 0.957 197 D HN 0.669 nan 8.370 nan 0.000 0.484 198 A N 0.525 123.250 122.820 -0.158 0.000 2.549 198 A HA 0.580 5.101 4.320 0.336 0.000 0.297 198 A C -0.675 176.882 177.584 -0.045 0.000 1.061 198 A CA -0.795 51.212 52.037 -0.050 0.000 0.690 198 A CB 1.292 20.307 19.000 0.026 0.000 1.287 198 A HN 0.115 nan 8.150 nan 0.000 0.402 199 I N -0.669 119.891 120.570 -0.016 0.000 2.498 199 I HA 0.730 5.102 4.170 0.336 0.000 0.301 199 I C -0.775 175.338 176.117 -0.008 0.000 0.984 199 I CA -0.772 60.520 61.300 -0.013 0.000 1.204 199 I CB 1.400 39.393 38.000 -0.011 0.000 1.362 199 I HN 0.464 nan 8.210 nan 0.000 0.471 200 I N 5.381 125.946 120.570 -0.009 0.000 2.354 200 I HA 0.454 4.825 4.170 0.336 0.000 0.292 200 I C -0.689 175.426 176.117 -0.003 0.000 0.989 200 I CA -0.821 60.474 61.300 -0.008 0.000 1.188 200 I CB 1.908 39.898 38.000 -0.017 0.000 1.342 200 I HN 0.354 nan 8.210 nan 0.000 0.457 201 V N 5.593 125.510 119.914 0.004 0.000 2.577 201 V HA 0.562 4.883 4.120 0.336 0.000 0.303 201 V C 0.471 176.577 176.094 0.020 0.000 1.042 201 V CA -0.293 62.004 62.300 -0.005 0.000 0.872 201 V CB 1.389 33.201 31.823 -0.020 0.000 0.998 201 V HN 0.967 nan 8.190 nan 0.000 0.423 202 G N 3.181 111.980 108.800 -0.002 0.000 2.583 202 G HA2 0.134 4.295 3.960 0.336 0.000 0.214 202 G HA3 0.134 4.295 3.960 0.336 0.000 0.214 202 G C 1.062 175.728 174.900 -0.390 0.000 2.072 202 G CA -0.152 44.973 45.100 0.042 0.000 0.745 202 G HN 0.539 nan 8.290 nan 0.000 0.762 203 R N 0.996 121.081 120.500 -0.691 0.000 2.103 203 R HA -0.131 4.411 4.340 0.336 0.000 0.242 203 R C 2.903 178.906 176.300 -0.496 0.000 1.142 203 R CA 1.912 57.443 56.100 -0.948 0.000 0.960 203 R CB -0.400 29.596 30.300 -0.507 0.000 0.858 203 R HN 0.472 nan 8.270 nan 0.000 0.439 204 S N -0.184 115.352 115.700 -0.274 0.000 2.465 204 S HA -0.100 4.572 4.470 0.336 0.000 0.241 204 S C 1.744 176.259 174.600 -0.141 0.000 1.000 204 S CA 0.960 59.061 58.200 -0.166 0.000 0.964 204 S CB -0.217 62.917 63.200 -0.110 0.000 0.763 204 S HN 0.277 nan 8.310 nan 0.000 0.512 205 I N -0.128 120.347 120.570 -0.159 0.000 3.132 205 I HA 0.090 4.461 4.170 0.336 0.000 0.255 205 I C 2.245 178.358 176.117 -0.008 0.000 1.118 205 I CA 0.417 61.678 61.300 -0.064 0.000 1.463 205 I CB -0.306 37.690 38.000 -0.007 0.000 1.356 205 I HN 0.370 nan 8.210 nan 0.000 0.463 206 Y N 0.954 121.256 120.300 0.003 0.000 2.571 206 Y HA 0.147 4.898 4.550 0.335 0.000 0.294 206 Y C 1.630 177.537 175.900 0.013 0.000 1.141 206 Y CA 0.777 58.885 58.100 0.012 0.000 1.308 206 Y CB -0.775 37.698 38.460 0.021 0.000 1.002 206 Y HN 0.068 nan 8.280 nan 0.000 0.551 207 L N 0.378 121.558 121.223 -0.072 0.000 2.664 207 L HA 0.476 5.017 4.340 0.336 0.000 0.233 207 L C 1.249 178.110 176.870 -0.015 0.000 1.113 207 L CA -0.176 54.659 54.840 -0.009 0.000 0.896 207 L CB -0.177 41.814 42.059 -0.114 0.000 1.163 207 L HN 0.253 nan 8.230 nan 0.000 0.497 208 A N 0.135 122.937 122.820 -0.029 0.000 2.445 208 A HA 0.019 4.541 4.320 0.336 0.000 0.242 208 A C 0.864 178.452 177.584 0.007 0.000 1.075 208 A CA -0.206 51.819 52.037 -0.021 0.000 0.777 208 A CB 0.234 19.216 19.000 -0.030 0.000 1.013 208 A HN 0.197 nan 8.150 nan 0.000 0.493 209 D N 0.628 121.030 120.400 0.003 0.000 2.149 209 D HA -0.096 4.745 4.640 0.336 0.000 0.198 209 D C -0.194 176.117 176.300 0.017 0.000 0.990 209 D CA 1.415 55.422 54.000 0.012 0.000 0.839 209 D CB 0.037 40.841 40.800 0.007 0.000 0.948 209 D HN 0.542 nan 8.370 nan 0.000 0.460 210 N N 0.285 118.992 118.700 0.012 0.000 2.682 210 N HA 0.163 5.105 4.740 0.336 0.000 0.252 210 N C -2.071 173.448 175.510 0.016 0.000 1.081 210 N CA -1.148 51.912 53.050 0.018 0.000 0.844 210 N CB 2.255 40.750 38.487 0.014 0.000 1.167 210 N HN -0.129 nan 8.380 nan 0.000 0.523 211 P HA -0.157 nan 4.420 nan 0.000 0.216 211 P C 1.293 178.611 177.300 0.030 0.000 1.153 211 P CA 1.354 64.473 63.100 0.032 0.000 0.858 211 P CB 0.498 32.233 31.700 0.059 0.000 0.789 212 A N -0.077 122.785 122.820 0.069 0.000 1.883 212 A HA -0.162 4.360 4.320 0.336 0.000 0.217 212 A C 2.340 179.936 177.584 0.020 0.000 1.186 212 A CA 2.306 54.427 52.037 0.140 0.000 0.624 212 A CB -1.650 17.463 19.000 0.189 0.000 0.822 212 A HN 0.206 nan 8.150 nan 0.000 0.444 213 A N -0.367 122.455 122.820 0.005 0.000 1.930 213 A HA 0.208 4.729 4.320 0.336 0.000 0.217 213 A C 2.475 180.002 177.584 -0.094 0.000 1.175 213 A CA 1.948 53.962 52.037 -0.038 0.000 0.627 213 A CB -0.914 18.078 19.000 -0.012 0.000 0.815 213 A HN 1.027 nan 8.150 nan 0.000 0.443 214 A N -0.005 122.767 122.820 -0.079 0.000 1.877 214 A HA 0.162 4.684 4.320 0.336 0.000 0.216 214 A C 2.518 180.012 177.584 -0.150 0.000 1.186 214 A CA 2.091 54.072 52.037 -0.092 0.000 0.620 214 A CB -1.046 17.915 19.000 -0.065 0.000 0.822 214 A HN 1.023 nan 8.150 nan 0.000 0.443 215 A N -0.165 122.534 122.820 -0.202 0.000 1.902 215 A HA 0.172 4.693 4.320 0.336 0.000 0.217 215 A C 2.515 179.788 177.584 -0.518 0.000 1.181 215 A CA 2.103 53.951 52.037 -0.314 0.000 0.623 215 A CB -1.057 17.758 19.000 -0.308 0.000 0.818 215 A HN 1.081 nan 8.150 nan 0.000 0.443 216 A N -0.454 121.956 122.820 -0.684 0.000 1.908 216 A HA 0.087 4.609 4.320 0.336 0.000 0.218 216 A C 2.401 179.828 177.584 -0.262 0.000 1.181 216 A CA 2.005 53.691 52.037 -0.585 0.000 0.627 216 A CB -1.375 17.416 19.000 -0.349 0.000 0.818 216 A HN 0.734 nan 8.150 nan 0.000 0.445 217 G N -0.057 108.631 108.800 -0.188 0.000 2.418 217 G HA2 -0.168 3.994 3.960 0.336 0.000 0.217 217 G HA3 -0.168 3.994 3.960 0.336 0.000 0.217 217 G C 1.525 176.363 174.900 -0.104 0.000 1.158 217 G CA 1.080 46.111 45.100 -0.114 0.000 0.771 217 G HN 0.484 nan 8.290 nan 0.000 0.545 218 I N 0.587 121.085 120.570 -0.121 0.000 2.179 218 I HA -0.144 4.228 4.170 0.336 0.000 0.242 218 I C 2.642 178.710 176.117 -0.083 0.000 1.088 218 I CA 0.892 62.137 61.300 -0.093 0.000 1.357 218 I CB -0.209 37.736 38.000 -0.092 0.000 1.051 218 I HN 0.145 nan 8.210 nan 0.000 0.409 219 I N 0.185 120.689 120.570 -0.110 0.000 2.286 219 I HA -0.240 4.132 4.170 0.336 0.000 0.248 219 I C 2.576 178.663 176.117 -0.049 0.000 1.115 219 I CA 1.076 62.333 61.300 -0.072 0.000 1.392 219 I CB -0.431 37.522 38.000 -0.079 0.000 1.065 219 I HN 0.241 nan 8.210 nan 0.000 0.418 220 E N 0.902 121.065 120.200 -0.061 0.000 2.110 220 E HA -0.186 4.365 4.350 0.336 0.000 0.193 220 E C 2.350 178.930 176.600 -0.033 0.000 0.988 220 E CA 1.741 58.118 56.400 -0.039 0.000 0.804 220 E CB -0.104 29.571 29.700 -0.042 0.000 0.745 220 E HN 0.526 nan 8.360 nan 0.000 0.458 221 S N 0.292 115.968 115.700 -0.040 0.000 2.481 221 S HA -0.079 4.592 4.470 0.336 0.000 0.231 221 S C 1.883 176.464 174.600 -0.032 0.000 0.996 221 S CA 0.868 59.047 58.200 -0.035 0.000 0.942 221 S CB -0.467 62.710 63.200 -0.038 0.000 0.768 221 S HN 0.421 nan 8.310 nan 0.000 0.520 222 I N -1.592 118.959 120.570 -0.031 0.000 4.050 222 I HA 0.362 4.733 4.170 0.336 0.000 0.327 222 I C 1.529 177.635 176.117 -0.019 0.000 1.473 222 I CA -0.565 60.718 61.300 -0.028 0.000 1.124 222 I CB 0.035 38.017 38.000 -0.029 0.000 1.129 222 I HN 0.098 nan 8.210 nan 0.000 0.428 223 K N 1.695 122.086 120.400 -0.015 0.000 2.218 223 K HA -0.225 4.297 4.320 0.336 0.000 0.205 223 K C 1.032 177.628 176.600 -0.006 0.000 1.046 223 K CA 2.211 58.495 56.287 -0.006 0.000 0.933 223 K CB -0.663 31.835 32.500 -0.003 0.000 0.728 223 K HN 0.517 nan 8.250 nan 0.000 0.454 224 D N 0.504 120.897 120.400 -0.012 0.000 2.371 224 D HA -0.054 4.787 4.640 0.336 0.000 0.221 224 D C 0.669 176.960 176.300 -0.015 0.000 0.986 224 D CA 0.535 54.527 54.000 -0.013 0.000 0.899 224 D CB 0.048 40.837 40.800 -0.018 0.000 0.902 224 D HN 0.124 nan 8.370 nan 0.000 0.530 225 L N 0.000 121.213 121.223 -0.016 0.000 2.949 225 L HA 0.000 4.541 4.340 0.336 0.000 0.249 225 L CA 0.000 54.830 54.840 -0.017 0.000 0.813 225 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 225 L HN 0.000 nan 8.230 nan 0.000 0.502