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 3djc_1_G DATA FIRST_RESID 0 DATA SEQUENCE SLILCIDVGN SHIYGGVFDG DEIKLRFRHT SKVSTSDELG IFLKSVLREN DATA SEQUENCE NCSPETIRKI AICSVVPQVD YSLRSACVKY FSIDPFLLQA GVKTGLNIKY DATA SEQUENCE RNPVEVGADR IANAIAATHS FPNQNIIVID FGTATTFCAI SHKKAYLGGA DATA SEQUENCE ILPGLRLSAD ALSKNTAKLP SVEIIKTESV VGRSTIESIQ SGVYYGVLGA DATA SEQUENCE CKELIQRIHH EAFNGDQILI LATGGFASLF DKQGLYDHLV PDLVLQGIRL DATA SEQUENCE AAMMNT 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.608 174.600 0.014 0.000 1.055 0 S CA 0.000 58.204 58.200 0.006 0.000 1.107 0 S CB 0.000 63.201 63.200 0.001 0.000 0.593 1 L N 2.418 123.655 121.223 0.023 0.000 2.278 1 L HA 0.510 4.852 4.340 0.003 0.000 0.287 1 L C 0.076 176.963 176.870 0.030 0.000 1.072 1 L CA 0.203 55.065 54.840 0.035 0.000 0.819 1 L CB 0.534 42.616 42.059 0.038 0.000 1.176 1 L HN 0.421 nan 8.230 nan 0.000 0.435 2 I N 3.557 124.150 120.570 0.038 0.000 2.677 2 I HA 0.356 4.527 4.170 0.003 0.000 0.305 2 I C -0.930 175.215 176.117 0.047 0.000 0.988 2 I CA -0.789 60.519 61.300 0.012 0.000 1.260 2 I CB 1.645 39.618 38.000 -0.045 0.000 1.410 2 I HN 0.441 nan 8.210 nan 0.000 0.523 3 L N 7.152 128.377 121.223 0.004 0.000 2.362 3 L HA 0.505 4.846 4.340 0.003 0.000 0.275 3 L C -1.337 175.531 176.870 -0.003 0.000 0.998 3 L CA -0.140 54.709 54.840 0.015 0.000 0.820 3 L CB 1.165 43.195 42.059 -0.049 0.000 1.270 3 L HN 0.610 nan 8.230 nan 0.000 0.415 4 C N 5.304 124.608 119.300 0.007 0.000 2.456 4 C HA 0.730 5.192 4.460 0.003 0.000 0.325 4 C C -0.135 174.800 174.990 -0.093 0.000 1.217 4 C CA -0.884 58.112 59.018 -0.037 0.000 1.687 4 C CB 0.936 28.652 27.740 -0.040 0.000 2.270 4 C HN 0.722 nan 8.230 nan 0.000 0.499 5 I N 2.020 122.554 120.570 -0.060 0.000 2.533 5 I HA 0.292 4.463 4.170 0.003 0.000 0.290 5 I C -1.173 174.932 176.117 -0.020 0.000 1.056 5 I CA -0.023 61.246 61.300 -0.052 0.000 1.057 5 I CB 1.866 39.881 38.000 0.024 0.000 1.240 5 I HN 0.554 nan 8.210 nan 0.000 0.423 6 D N 5.991 126.392 120.400 0.000 0.000 2.441 6 D HA 0.306 4.948 4.640 0.003 0.000 0.231 6 D C -0.733 175.629 176.300 0.103 0.000 1.073 6 D CA -0.290 53.747 54.000 0.062 0.000 0.850 6 D CB 1.478 42.347 40.800 0.116 0.000 1.062 6 D HN 0.126 nan 8.370 nan 0.000 0.524 7 V N 4.423 124.382 119.914 0.075 0.000 2.326 7 V HA 0.529 4.651 4.120 0.003 0.000 0.249 7 V C 1.309 177.449 176.094 0.075 0.000 1.114 7 V CA -0.269 62.081 62.300 0.083 0.000 1.028 7 V CB 0.283 32.141 31.823 0.058 0.000 1.170 7 V HN 0.560 nan 8.190 nan 0.000 0.494 8 G N 3.198 112.056 108.800 0.097 0.000 2.613 8 G HA2 0.287 4.249 3.960 0.003 0.000 0.303 8 G HA3 0.287 4.249 3.960 0.003 0.000 0.303 8 G C 0.439 175.371 174.900 0.054 0.000 1.312 8 G CA -0.600 44.546 45.100 0.077 0.000 1.036 8 G HN 0.550 nan 8.290 nan 0.000 0.513 9 N N -0.848 117.872 118.700 0.034 0.000 2.290 9 N HA -0.057 4.685 4.740 0.003 0.000 0.179 9 N C 2.470 177.958 175.510 -0.035 0.000 1.016 9 N CA 1.313 54.368 53.050 0.009 0.000 0.871 9 N CB 0.192 38.687 38.487 0.013 0.000 0.987 9 N HN 0.435 nan 8.380 nan 0.000 0.431 10 S N -0.385 115.282 115.700 -0.055 0.000 2.348 10 S HA 0.034 4.506 4.470 0.003 0.000 0.219 10 S C 0.514 174.843 174.600 -0.451 0.000 1.033 10 S CA 0.534 58.603 58.200 -0.218 0.000 0.974 10 S CB -0.104 63.020 63.200 -0.126 0.000 0.868 10 S HN 0.186 nan 8.310 nan 0.000 0.459 11 H N -0.564 118.535 119.070 0.050 0.000 2.928 11 H HA 0.508 5.066 4.556 0.003 0.000 0.371 11 H C -1.128 174.273 175.328 0.121 0.000 1.186 11 H CA -0.989 55.103 56.048 0.072 0.000 1.134 11 H CB 1.492 31.285 29.762 0.052 0.000 1.824 11 H HN 0.162 nan 8.280 nan 0.000 0.554 12 I N 2.588 123.347 120.570 0.315 0.000 2.312 12 I HA 0.015 4.186 4.170 0.003 0.000 0.291 12 I C -0.774 175.550 176.117 0.345 0.000 1.031 12 I CA -0.348 61.123 61.300 0.286 0.000 1.293 12 I CB 0.254 38.417 38.000 0.271 0.000 1.403 12 I HN 0.315 nan 8.210 nan 0.000 0.484 13 Y N 6.567 126.917 120.300 0.083 0.000 2.328 13 Y HA 0.721 5.275 4.550 0.007 0.000 0.336 13 Y C 0.004 175.770 175.900 -0.223 0.000 0.960 13 Y CA -1.126 56.947 58.100 -0.046 0.000 1.134 13 Y CB 1.542 39.989 38.460 -0.021 0.000 1.166 13 Y HN 0.502 nan 8.280 nan 0.000 0.464 14 G N 1.922 110.193 108.800 -0.882 0.000 2.537 14 G HA2 0.642 4.604 3.960 0.003 0.000 0.308 14 G HA3 0.642 4.604 3.960 0.003 0.000 0.308 14 G C -1.113 173.006 174.900 -1.302 0.000 1.237 14 G CA -0.845 43.428 45.100 -1.379 0.000 0.968 14 G HN 1.108 nan 8.290 nan 0.000 0.481 15 G N -1.190 107.162 108.800 -0.747 0.000 2.635 15 G HA2 0.536 4.497 3.960 0.003 0.000 0.295 15 G HA3 0.536 4.497 3.960 0.003 0.000 0.295 15 G C -1.430 173.395 174.900 -0.125 0.000 1.359 15 G CA -0.339 44.504 45.100 -0.430 0.000 1.232 15 G HN 1.236 nan 8.290 nan 0.000 0.597 16 V N 3.552 123.421 119.914 -0.076 0.000 2.408 16 V HA 0.698 4.819 4.120 0.003 0.000 0.267 16 V C -0.864 175.203 176.094 -0.045 0.000 1.047 16 V CA -0.667 61.651 62.300 0.030 0.000 0.937 16 V CB 0.077 31.933 31.823 0.056 0.000 0.999 16 V HN 0.413 nan 8.190 nan 0.000 0.472 17 F N 4.953 124.867 119.950 -0.060 0.000 2.405 17 F HA 0.389 4.917 4.527 0.002 0.000 0.355 17 F C 0.511 176.287 175.800 -0.040 0.000 1.121 17 F CA -0.717 57.250 58.000 -0.055 0.000 1.112 17 F CB 1.269 40.227 39.000 -0.069 0.000 1.126 17 F HN 0.515 nan 8.300 nan 0.000 0.481 18 D N 3.031 123.486 120.400 0.091 0.000 2.522 18 D HA 0.393 5.035 4.640 0.003 0.000 0.218 18 D C 0.918 177.263 176.300 0.075 0.000 1.149 18 D CA 0.942 54.979 54.000 0.062 0.000 0.981 18 D CB 0.024 40.837 40.800 0.021 0.000 1.041 18 D HN 0.750 nan 8.370 nan 0.000 0.518 19 G N 4.276 113.128 108.800 0.086 0.000 3.274 19 G HA2 -0.437 3.525 3.960 0.003 0.000 0.313 19 G HA3 -0.437 3.525 3.960 0.003 0.000 0.313 19 G C 0.968 175.941 174.900 0.121 0.000 1.295 19 G CA 0.543 45.682 45.100 0.065 0.000 1.004 19 G HN 0.515 nan 8.290 nan 0.000 0.614 20 D N 1.561 122.029 120.400 0.114 0.000 2.338 20 D HA 0.196 4.838 4.640 0.003 0.000 0.224 20 D C 0.858 177.275 176.300 0.196 0.000 0.967 20 D CA 1.135 55.223 54.000 0.147 0.000 0.896 20 D CB 0.106 40.949 40.800 0.072 0.000 1.028 20 D HN 0.613 nan 8.370 nan 0.000 0.493 21 E N 1.150 121.395 120.200 0.076 0.000 2.175 21 E HA 0.251 4.602 4.350 0.003 0.000 0.278 21 E C -0.151 176.340 176.600 -0.182 0.000 0.969 21 E CA -0.541 55.835 56.400 -0.040 0.000 0.796 21 E CB 1.903 31.584 29.700 -0.033 0.000 1.104 21 E HN 0.188 nan 8.360 nan 0.000 0.395 22 I N 2.864 123.197 120.570 -0.395 0.000 2.505 22 I HA 0.004 4.175 4.170 0.003 0.000 0.287 22 I C 1.413 177.375 176.117 -0.259 0.000 1.104 22 I CA -0.051 60.925 61.300 -0.539 0.000 1.387 22 I CB 0.256 37.842 38.000 -0.690 0.000 1.404 22 I HN 0.358 nan 8.210 nan 0.000 0.528 23 K N 4.988 125.277 120.400 -0.186 0.000 2.262 23 K HA 0.182 4.503 4.320 0.003 0.000 0.200 23 K C -0.130 176.424 176.600 -0.076 0.000 1.049 23 K CA 0.621 56.849 56.287 -0.098 0.000 0.979 23 K CB 0.317 32.784 32.500 -0.056 0.000 0.773 23 K HN 0.480 nan 8.250 nan 0.000 0.474 24 L N 0.545 121.713 121.223 -0.092 0.000 2.549 24 L HA 0.302 4.644 4.340 0.003 0.000 0.259 24 L C -1.848 174.986 176.870 -0.059 0.000 0.934 24 L CA -0.683 54.137 54.840 -0.033 0.000 0.865 24 L CB 1.690 43.766 42.059 0.028 0.000 1.352 24 L HN -0.048 nan 8.230 nan 0.000 0.410 25 R N 3.061 123.548 120.500 -0.022 0.000 2.807 25 R HA 0.808 5.150 4.340 0.003 0.000 0.276 25 R C -1.638 174.719 176.300 0.095 0.000 0.979 25 R CA -0.460 55.595 56.100 -0.076 0.000 0.928 25 R CB 1.803 32.083 30.300 -0.032 0.000 1.191 25 R HN 0.678 nan 8.270 nan 0.000 0.471 26 F N -1.252 118.745 119.950 0.079 0.000 2.664 26 F HA 0.750 5.279 4.527 0.003 0.000 0.317 26 F C -1.012 174.944 175.800 0.260 0.000 1.108 26 F CA -1.387 56.696 58.000 0.138 0.000 0.957 26 F CB 1.907 40.955 39.000 0.079 0.000 1.365 26 F HN 0.512 nan 8.300 nan 0.000 0.475 27 R N 0.854 121.689 120.500 0.557 0.000 2.673 27 R HA 0.414 4.756 4.340 0.003 0.000 0.281 27 R C -1.890 174.708 176.300 0.498 0.000 0.991 27 R CA -0.831 55.513 56.100 0.406 0.000 0.896 27 R CB 1.835 32.168 30.300 0.055 0.000 1.201 27 R HN 0.910 nan 8.270 nan 0.000 0.457 28 H N 0.573 119.815 119.070 0.286 0.000 2.928 28 H HA 0.342 4.900 4.556 0.003 0.000 0.371 28 H C -1.002 174.406 175.328 0.133 0.000 1.186 28 H CA -0.489 55.582 56.048 0.037 0.000 1.134 28 H CB 2.387 32.033 29.762 -0.194 0.000 1.824 28 H HN 0.556 nan 8.280 nan 0.000 0.554 29 T N 2.041 116.473 114.554 -0.203 0.000 2.901 29 T HA 0.073 4.425 4.350 0.003 0.000 0.301 29 T C 0.318 175.081 174.700 0.105 0.000 1.012 29 T CA -0.476 61.603 62.100 -0.034 0.000 1.135 29 T CB 0.250 69.028 68.868 -0.151 0.000 0.936 29 T HN 0.509 nan 8.240 nan 0.000 0.539 30 S N 3.951 119.698 115.700 0.078 0.000 2.700 30 S HA 0.300 4.771 4.470 0.003 0.000 0.321 30 S C 0.057 174.686 174.600 0.048 0.000 1.161 30 S CA -0.691 57.561 58.200 0.087 0.000 1.078 30 S CB 0.119 63.356 63.200 0.062 0.000 1.302 30 S HN 0.560 nan 8.310 nan 0.000 0.540 31 K N 0.938 121.380 120.400 0.070 0.000 2.209 31 K HA 0.545 4.867 4.320 0.003 0.000 0.252 31 K C -0.748 175.880 176.600 0.047 0.000 1.062 31 K CA -1.011 55.302 56.287 0.043 0.000 1.003 31 K CB 1.076 33.597 32.500 0.035 0.000 1.495 31 K HN 0.360 nan 8.250 nan 0.000 0.641 32 V N 1.755 121.692 119.914 0.039 0.000 2.348 32 V HA 0.323 4.445 4.120 0.003 0.000 0.270 32 V C -1.230 174.891 176.094 0.044 0.000 1.037 32 V CA 0.294 62.618 62.300 0.040 0.000 0.872 32 V CB 0.501 32.343 31.823 0.032 0.000 1.002 32 V HN 0.621 nan 8.190 nan 0.000 0.464 33 S N 4.099 119.827 115.700 0.045 0.000 2.570 33 S HA 0.697 5.169 4.470 0.003 0.000 0.286 33 S C -0.150 174.473 174.600 0.038 0.000 1.099 33 S CA -0.460 57.761 58.200 0.036 0.000 0.913 33 S CB 2.208 65.416 63.200 0.015 0.000 1.085 33 S HN 0.993 nan 8.310 nan 0.000 0.480 34 T N -1.054 113.521 114.554 0.034 0.000 2.912 34 T HA 0.388 4.740 4.350 0.003 0.000 0.280 34 T C 1.454 176.171 174.700 0.029 0.000 0.989 34 T CA -0.140 61.988 62.100 0.047 0.000 0.995 34 T CB 1.151 70.053 68.868 0.056 0.000 1.077 34 T HN 0.576 nan 8.240 nan 0.000 0.531 35 S N -0.254 115.472 115.700 0.044 0.000 2.474 35 S HA -0.124 4.348 4.470 0.003 0.000 0.235 35 S C 1.053 175.706 174.600 0.089 0.000 0.997 35 S CA 0.915 59.145 58.200 0.049 0.000 0.949 35 S CB -0.614 62.608 63.200 0.037 0.000 0.766 35 S HN 0.707 nan 8.310 nan 0.000 0.517 36 D N 1.298 121.755 120.400 0.095 0.000 2.162 36 D HA 0.007 4.649 4.640 0.003 0.000 0.205 36 D C 1.969 178.215 176.300 -0.090 0.000 0.964 36 D CA 0.909 54.955 54.000 0.077 0.000 0.847 36 D CB -0.221 40.672 40.800 0.154 0.000 0.988 36 D HN 0.596 nan 8.370 nan 0.000 0.480 37 E N 0.685 120.866 120.200 -0.031 0.000 2.077 37 E HA -0.108 4.244 4.350 0.003 0.000 0.193 37 E C 2.323 178.884 176.600 -0.065 0.000 0.989 37 E CA 0.557 56.938 56.400 -0.031 0.000 0.800 37 E CB 0.007 29.707 29.700 -0.000 0.000 0.746 37 E HN 0.188 nan 8.360 nan 0.000 0.452 38 L N -0.172 120.995 121.223 -0.093 0.000 2.217 38 L HA -0.051 4.291 4.340 0.003 0.000 0.211 38 L C 2.396 179.205 176.870 -0.102 0.000 1.107 38 L CA 0.932 55.713 54.840 -0.098 0.000 0.783 38 L CB -0.241 41.770 42.059 -0.079 0.000 0.919 38 L HN 0.203 nan 8.230 nan 0.000 0.442 39 G N -0.191 108.424 108.800 -0.308 0.000 2.396 39 G HA2 -0.141 3.821 3.960 0.003 0.000 0.214 39 G HA3 -0.141 3.821 3.960 0.003 0.000 0.214 39 G C 1.487 175.898 174.900 -0.814 0.000 1.166 39 G CA 0.100 44.742 45.100 -0.762 0.000 0.793 39 G HN 0.097 nan 8.290 nan 0.000 0.533 40 I N 0.429 120.644 120.570 -0.593 0.000 2.286 40 I HA -0.035 4.136 4.170 0.003 0.000 0.248 40 I C 2.352 178.398 176.117 -0.119 0.000 1.115 40 I CA 0.508 61.639 61.300 -0.282 0.000 1.392 40 I CB -1.092 36.834 38.000 -0.123 0.000 1.065 40 I HN 0.172 nan 8.210 nan 0.000 0.418 41 F N 1.688 121.519 119.950 -0.200 0.000 2.075 41 F HA -0.182 4.347 4.527 0.004 0.000 0.297 41 F C 2.393 178.083 175.800 -0.184 0.000 1.113 41 F CA 1.633 59.543 58.000 -0.150 0.000 1.218 41 F CB -0.532 38.376 39.000 -0.153 0.000 0.984 41 F HN -0.090 nan 8.300 nan 0.000 0.472 42 L N 0.025 121.098 121.223 -0.250 0.000 2.127 42 L HA -0.238 4.103 4.340 0.003 0.000 0.211 42 L C 2.447 179.221 176.870 -0.160 0.000 1.089 42 L CA 1.518 56.173 54.840 -0.308 0.000 0.757 42 L CB -0.599 41.485 42.059 0.041 0.000 0.899 42 L HN 0.144 nan 8.230 nan 0.000 0.434 43 K N -1.044 119.300 120.400 -0.093 0.000 2.076 43 K HA -0.108 4.213 4.320 0.003 0.000 0.204 43 K C 2.420 178.923 176.600 -0.162 0.000 1.051 43 K CA 1.313 57.543 56.287 -0.096 0.000 0.949 43 K CB -0.106 32.285 32.500 -0.181 0.000 0.726 43 K HN 0.065 nan 8.250 nan 0.000 0.443 44 S N 0.714 116.287 115.700 -0.211 0.000 2.368 44 S HA -0.101 4.370 4.470 0.003 0.000 0.224 44 S C 1.959 176.400 174.600 -0.265 0.000 1.029 44 S CA 0.902 58.988 58.200 -0.189 0.000 0.988 44 S CB -0.154 62.967 63.200 -0.132 0.000 0.838 44 S HN 0.149 nan 8.310 nan 0.000 0.462 45 V N 1.491 121.103 119.914 -0.504 0.000 2.594 45 V HA -0.066 4.055 4.120 0.003 0.000 0.253 45 V C 2.023 177.896 176.094 -0.369 0.000 1.069 45 V CA 1.618 63.575 62.300 -0.571 0.000 1.082 45 V CB -0.364 30.756 31.823 -1.172 0.000 0.680 45 V HN 0.499 nan 8.190 nan 0.000 0.469 46 L N -0.788 120.249 121.223 -0.311 0.000 2.049 46 L HA -0.057 4.285 4.340 0.003 0.000 0.203 46 L C 2.706 179.524 176.870 -0.086 0.000 1.074 46 L CA 1.777 56.529 54.840 -0.147 0.000 0.749 46 L CB -0.668 41.348 42.059 -0.070 0.000 0.907 46 L HN 0.169 nan 8.230 nan 0.000 0.439 47 R N 0.217 120.666 120.500 -0.085 0.000 2.091 47 R HA -0.170 4.172 4.340 0.003 0.000 0.238 47 R C 1.959 178.229 176.300 -0.050 0.000 1.136 47 R CA 1.376 57.442 56.100 -0.056 0.000 0.959 47 R CB 0.019 30.285 30.300 -0.056 0.000 0.856 47 R HN 0.295 nan 8.270 nan 0.000 0.437 48 E N 0.167 120.328 120.200 -0.065 0.000 2.418 48 E HA -0.058 4.294 4.350 0.003 0.000 0.197 48 E C 0.067 176.647 176.600 -0.032 0.000 1.026 48 E CA 0.504 56.877 56.400 -0.045 0.000 0.862 48 E CB 0.027 29.698 29.700 -0.048 0.000 0.799 48 E HN 0.354 nan 8.360 nan 0.000 0.518 49 N N 1.141 119.821 118.700 -0.035 0.000 2.610 49 N HA 0.074 4.816 4.740 0.003 0.000 0.309 49 N C -0.830 174.672 175.510 -0.013 0.000 1.536 49 N CA -0.114 52.925 53.050 -0.018 0.000 0.954 49 N CB 0.194 38.675 38.487 -0.010 0.000 1.310 49 N HN 0.101 nan 8.380 nan 0.000 0.502 50 N N -0.170 118.521 118.700 -0.014 0.000 2.735 50 N HA -0.194 4.548 4.740 0.003 0.000 0.248 50 N C -0.813 174.693 175.510 -0.007 0.000 1.083 50 N CA 0.371 53.416 53.050 -0.010 0.000 0.703 50 N CB -1.456 37.027 38.487 -0.007 0.000 1.005 50 N HN 0.349 nan 8.380 nan 0.000 0.550 51 C N 1.072 120.367 119.300 -0.008 0.000 2.781 51 C HA 0.377 4.839 4.460 0.003 0.000 0.348 51 C C 0.158 175.150 174.990 0.003 0.000 1.051 51 C CA -0.558 58.460 59.018 0.000 0.000 1.347 51 C CB 0.238 27.980 27.740 0.004 0.000 1.846 51 C HN 0.395 nan 8.230 nan 0.000 0.473 52 S N 7.059 122.764 115.700 0.009 0.000 2.537 52 S HA 0.128 4.600 4.470 0.003 0.000 0.286 52 S C -1.492 173.132 174.600 0.039 0.000 1.299 52 S CA -0.263 57.945 58.200 0.013 0.000 1.067 52 S CB 1.067 64.273 63.200 0.010 0.000 0.864 52 S HN 0.723 nan 8.310 nan 0.000 0.494 53 P HA -0.059 nan 4.420 nan 0.000 0.220 53 P C 0.522 177.907 177.300 0.142 0.000 1.148 53 P CA 0.818 63.992 63.100 0.123 0.000 0.803 53 P CB 0.111 31.824 31.700 0.021 0.000 0.782 54 E N -1.618 118.619 120.200 0.062 0.000 2.512 54 E HA -0.015 4.337 4.350 0.003 0.000 0.195 54 E C 1.041 177.680 176.600 0.065 0.000 1.083 54 E CA 0.792 57.224 56.400 0.054 0.000 0.873 54 E CB -0.875 28.834 29.700 0.015 0.000 0.897 54 E HN 0.296 nan 8.360 nan 0.000 0.514 55 T N -0.300 114.299 114.554 0.073 0.000 3.044 55 T HA 0.166 4.518 4.350 0.003 0.000 0.250 55 T C 0.723 175.462 174.700 0.066 0.000 1.081 55 T CA -0.257 61.877 62.100 0.057 0.000 1.040 55 T CB 0.397 69.290 68.868 0.041 0.000 0.962 55 T HN 0.011 nan 8.240 nan 0.000 0.506 56 I N 3.013 123.643 120.570 0.101 0.000 2.505 56 I HA 0.248 4.420 4.170 0.003 0.000 0.287 56 I C 1.264 177.425 176.117 0.073 0.000 1.104 56 I CA 0.201 61.548 61.300 0.077 0.000 1.387 56 I CB 0.943 38.980 38.000 0.061 0.000 1.404 56 I HN 0.047 nan 8.210 nan 0.000 0.528 57 R N 4.908 125.432 120.500 0.038 0.000 2.254 57 R HA 0.197 4.539 4.340 0.003 0.000 0.193 57 R C 0.236 176.547 176.300 0.017 0.000 0.929 57 R CA 0.723 56.842 56.100 0.032 0.000 1.038 57 R CB 0.447 30.759 30.300 0.019 0.000 1.009 57 R HN 0.560 nan 8.270 nan 0.000 0.512 58 K N -0.302 120.098 120.400 -0.001 0.000 2.502 58 K HA 0.442 4.763 4.320 0.003 0.000 0.257 58 K C -1.502 175.079 176.600 -0.031 0.000 0.938 58 K CA -0.628 55.652 56.287 -0.013 0.000 0.819 58 K CB 1.549 34.032 32.500 -0.028 0.000 1.333 58 K HN -0.073 nan 8.250 nan 0.000 0.434 59 I N 2.425 122.981 120.570 -0.023 0.000 2.465 59 I HA 0.496 4.668 4.170 0.003 0.000 0.291 59 I C -0.759 175.380 176.117 0.037 0.000 1.014 59 I CA -0.720 60.560 61.300 -0.033 0.000 1.093 59 I CB 2.090 40.036 38.000 -0.091 0.000 1.267 59 I HN 0.681 nan 8.210 nan 0.000 0.431 60 A N 7.403 130.252 122.820 0.049 0.000 2.365 60 A HA 0.888 5.210 4.320 0.003 0.000 0.318 60 A C -0.907 176.724 177.584 0.079 0.000 1.091 60 A CA -0.470 51.666 52.037 0.166 0.000 0.763 60 A CB 1.093 20.214 19.000 0.201 0.000 1.248 60 A HN 0.655 nan 8.150 nan 0.000 0.442 61 I N 1.329 121.923 120.570 0.040 0.000 2.498 61 I HA 0.409 4.581 4.170 0.003 0.000 0.290 61 I C -0.642 175.431 176.117 -0.073 0.000 1.032 61 I CA -0.473 60.809 61.300 -0.029 0.000 1.073 61 I CB 1.932 39.903 38.000 -0.048 0.000 1.251 61 I HN 0.744 nan 8.210 nan 0.000 0.426 62 C N 5.672 124.950 119.300 -0.037 0.000 2.455 62 C HA 0.893 5.355 4.460 0.003 0.000 0.320 62 C C -0.150 174.827 174.990 -0.022 0.000 1.226 62 C CA -0.118 58.875 59.018 -0.042 0.000 1.569 62 C CB 0.767 28.499 27.740 -0.013 0.000 2.200 62 C HN 0.879 nan 8.230 nan 0.000 0.491 63 S N 3.527 119.208 115.700 -0.031 0.000 2.550 63 S HA 0.617 5.088 4.470 0.003 0.000 0.270 63 S C -0.753 173.840 174.600 -0.010 0.000 1.145 63 S CA -0.377 57.818 58.200 -0.008 0.000 0.852 63 S CB 1.663 64.859 63.200 -0.006 0.000 1.119 63 S HN 1.416 nan 8.310 nan 0.000 0.465 64 V N 1.824 121.741 119.914 0.006 0.000 3.432 64 V HA 0.377 4.499 4.120 0.003 0.000 0.298 64 V C -0.830 175.272 176.094 0.013 0.000 1.464 64 V CA 0.265 62.568 62.300 0.006 0.000 1.046 64 V CB 0.622 32.451 31.823 0.011 0.000 0.887 64 V HN 0.783 nan 8.190 nan 0.000 0.441 65 V N 2.453 122.378 119.914 0.019 0.000 2.313 65 V HA 0.386 4.508 4.120 0.003 0.000 0.278 65 V C -1.572 174.536 176.094 0.023 0.000 1.017 65 V CA -1.166 61.148 62.300 0.023 0.000 0.823 65 V CB 1.024 32.865 31.823 0.031 0.000 1.010 65 V HN 0.261 nan 8.190 nan 0.000 0.443 66 P HA -0.040 nan 4.420 nan 0.000 0.229 66 P C 1.280 178.602 177.300 0.036 0.000 1.160 66 P CA 0.803 63.916 63.100 0.022 0.000 0.777 66 P CB 0.327 32.036 31.700 0.015 0.000 0.814 67 Q N -0.673 119.148 119.800 0.035 0.000 2.435 67 Q HA 0.018 4.360 4.340 0.003 0.000 0.207 67 Q C 1.056 177.092 176.000 0.059 0.000 0.956 67 Q CA 0.871 56.700 55.803 0.043 0.000 0.917 67 Q CB 0.097 28.855 28.738 0.032 0.000 0.997 67 Q HN 0.214 nan 8.270 nan 0.000 0.497 68 V N -0.866 119.081 119.914 0.055 0.000 3.578 68 V HA 0.015 4.137 4.120 0.003 0.000 0.290 68 V C 0.920 177.049 176.094 0.059 0.000 1.376 68 V CA 0.227 62.562 62.300 0.058 0.000 1.083 68 V CB 0.229 32.081 31.823 0.049 0.000 0.911 68 V HN 0.065 nan 8.190 nan 0.000 0.433 69 D N 0.618 121.058 120.400 0.067 0.000 2.091 69 D HA -0.156 4.486 4.640 0.003 0.000 0.199 69 D C 1.864 178.214 176.300 0.083 0.000 0.980 69 D CA 1.508 55.543 54.000 0.059 0.000 0.831 69 D CB -0.077 40.753 40.800 0.051 0.000 0.987 69 D HN 0.519 nan 8.370 nan 0.000 0.460 70 Y N 1.049 121.353 120.300 0.007 0.000 2.224 70 Y HA -0.133 4.418 4.550 0.002 0.000 0.289 70 Y C 2.409 178.324 175.900 0.024 0.000 1.146 70 Y CA 1.482 59.590 58.100 0.012 0.000 1.182 70 Y CB -0.212 38.255 38.460 0.012 0.000 0.983 70 Y HN -0.168 nan 8.280 nan 0.000 0.524 71 S N -0.664 115.041 115.700 0.007 0.000 2.461 71 S HA -0.035 4.437 4.470 0.003 0.000 0.228 71 S C 1.690 176.251 174.600 -0.064 0.000 1.005 71 S CA 0.753 58.920 58.200 -0.056 0.000 0.942 71 S CB -0.381 62.853 63.200 0.058 0.000 0.776 71 S HN 0.416 nan 8.310 nan 0.000 0.514 72 L N 1.657 122.857 121.223 -0.038 0.000 2.202 72 L HA 0.313 4.654 4.340 0.003 0.000 0.205 72 L C 2.185 179.038 176.870 -0.029 0.000 1.083 72 L CA 1.260 56.090 54.840 -0.017 0.000 0.790 72 L CB -0.574 41.487 42.059 0.004 0.000 0.942 72 L HN 0.189 nan 8.230 nan 0.000 0.452 73 R N -1.275 119.185 120.500 -0.066 0.000 2.081 73 R HA -0.159 4.183 4.340 0.003 0.000 0.235 73 R C 2.366 178.605 176.300 -0.101 0.000 1.131 73 R CA 1.798 57.854 56.100 -0.074 0.000 0.960 73 R CB -0.514 29.740 30.300 -0.077 0.000 0.856 73 R HN 0.362 nan 8.270 nan 0.000 0.436 74 S N -0.559 115.011 115.700 -0.217 0.000 2.428 74 S HA 0.000 4.472 4.470 0.003 0.000 0.230 74 S C 1.892 176.478 174.600 -0.023 0.000 1.014 74 S CA 0.846 58.921 58.200 -0.207 0.000 0.957 74 S CB -0.155 62.780 63.200 -0.442 0.000 0.784 74 S HN 0.551 nan 8.310 nan 0.000 0.499 75 A N 0.116 122.956 122.820 0.033 0.000 1.930 75 A HA -0.047 4.274 4.320 0.003 0.000 0.217 75 A C 2.434 180.193 177.584 0.290 0.000 1.175 75 A CA 1.433 53.579 52.037 0.182 0.000 0.627 75 A CB -1.249 17.812 19.000 0.101 0.000 0.815 75 A HN 0.701 nan 8.150 nan 0.000 0.443 76 C N -0.914 118.499 119.300 0.189 0.000 2.466 76 C HA -0.025 4.436 4.460 0.003 0.000 0.278 76 C C 2.780 177.893 174.990 0.205 0.000 1.288 76 C CA 1.059 60.216 59.018 0.231 0.000 1.722 76 C CB -0.998 26.793 27.740 0.086 0.000 2.017 76 C HN 0.654 nan 8.230 nan 0.000 0.488 77 V N -0.342 119.634 119.914 0.103 0.000 2.970 77 V HA -0.063 4.059 4.120 0.003 0.000 0.260 77 V C 2.020 178.133 176.094 0.030 0.000 1.100 77 V CA 2.001 64.335 62.300 0.057 0.000 1.122 77 V CB -0.718 31.114 31.823 0.015 0.000 0.721 77 V HN 0.602 nan 8.190 nan 0.000 0.483 78 K N -0.666 119.757 120.400 0.039 0.000 2.108 78 K HA 0.093 4.414 4.320 0.003 0.000 0.204 78 K C 1.910 178.398 176.600 -0.188 0.000 1.036 78 K CA 0.930 57.154 56.287 -0.104 0.000 0.965 78 K CB -0.120 32.285 32.500 -0.158 0.000 0.804 78 K HN 0.458 nan 8.250 nan 0.000 0.454 79 Y N -1.104 119.168 120.300 -0.047 0.000 2.511 79 Y HA 0.117 4.670 4.550 0.004 0.000 0.279 79 Y C 0.723 176.297 175.900 -0.544 0.000 1.157 79 Y CA 0.425 58.366 58.100 -0.265 0.000 1.300 79 Y CB 0.548 38.827 38.460 -0.302 0.000 1.052 79 Y HN 0.059 nan 8.280 nan 0.000 0.529 80 F N -2.783 117.223 119.950 0.093 0.000 2.925 80 F HA 0.170 4.699 4.527 0.003 0.000 0.359 80 F C 1.039 176.852 175.800 0.022 0.000 1.038 80 F CA -0.185 57.847 58.000 0.053 0.000 1.130 80 F CB 0.305 39.337 39.000 0.054 0.000 1.093 80 F HN -0.384 nan 8.300 nan 0.000 0.561 81 S N 1.650 117.438 115.700 0.147 0.000 3.614 81 S HA -0.207 4.264 4.470 0.003 0.000 0.360 81 S C -0.216 174.440 174.600 0.094 0.000 1.023 81 S CA 0.430 58.680 58.200 0.083 0.000 1.114 81 S CB -1.871 61.352 63.200 0.039 0.000 0.907 81 S HN 0.314 nan 8.310 nan 0.000 0.470 82 I N 1.152 121.794 120.570 0.121 0.000 2.439 82 I HA 0.259 4.431 4.170 0.003 0.000 0.285 82 I C -0.191 175.965 176.117 0.064 0.000 1.021 82 I CA -0.701 60.649 61.300 0.083 0.000 1.091 82 I CB 1.562 39.608 38.000 0.076 0.000 1.242 82 I HN -0.006 nan 8.210 nan 0.000 0.439 83 D N 9.334 129.761 120.400 0.046 0.000 2.338 83 D HA 0.196 4.837 4.640 0.003 0.000 0.255 83 D C -2.108 174.216 176.300 0.041 0.000 1.237 83 D CA -1.350 52.671 54.000 0.036 0.000 0.883 83 D CB 0.962 41.781 40.800 0.031 0.000 1.087 83 D HN 0.182 nan 8.370 nan 0.000 0.485 84 P HA 0.113 nan 4.420 nan 0.000 0.274 84 P C -0.292 177.049 177.300 0.068 0.000 1.231 84 P CA -0.599 62.525 63.100 0.040 0.000 0.790 84 P CB 0.428 32.131 31.700 0.005 0.000 0.951 85 F N 3.180 123.108 119.950 -0.036 0.000 2.506 85 F HA 0.182 4.711 4.527 0.003 0.000 0.371 85 F C -0.547 175.231 175.800 -0.036 0.000 1.078 85 F CA -0.370 57.607 58.000 -0.038 0.000 1.195 85 F CB 0.094 39.063 39.000 -0.052 0.000 1.099 85 F HN 0.024 nan 8.300 nan 0.000 0.548 86 L N 8.135 128.934 121.223 -0.707 0.000 2.257 86 L HA 0.229 4.571 4.340 0.003 0.000 0.290 86 L C -0.391 175.850 176.870 -1.048 0.000 1.044 86 L CA -0.849 53.600 54.840 -0.651 0.000 0.810 86 L CB 0.941 42.810 42.059 -0.317 0.000 1.193 86 L HN 0.606 nan 8.230 nan 0.000 0.425 87 L N 5.384 126.121 121.223 -0.810 0.000 2.448 87 L HA 0.187 4.529 4.340 0.003 0.000 0.278 87 L C 0.181 176.885 176.870 -0.276 0.000 1.201 87 L CA 0.704 55.237 54.840 -0.512 0.000 1.036 87 L CB -0.410 41.540 42.059 -0.182 0.000 1.325 87 L HN 0.655 nan 8.230 nan 0.000 0.441 88 Q N 2.019 121.666 119.800 -0.254 0.000 2.552 88 Q HA 0.778 5.120 4.340 0.003 0.000 0.289 88 Q C -0.745 175.200 176.000 -0.091 0.000 1.097 88 Q CA -1.046 54.668 55.803 -0.148 0.000 0.812 88 Q CB 1.897 30.551 28.738 -0.141 0.000 1.460 88 Q HN 0.620 nan 8.270 nan 0.000 0.452 89 A N 0.178 122.959 122.820 -0.066 0.000 2.362 89 A HA 0.636 4.957 4.320 0.003 0.000 0.276 89 A C -0.037 177.530 177.584 -0.029 0.000 1.153 89 A CA 0.115 52.127 52.037 -0.041 0.000 0.813 89 A CB 0.029 19.008 19.000 -0.035 0.000 1.081 89 A HN 0.624 nan 8.150 nan 0.000 0.507 90 G N 2.337 111.128 108.800 -0.015 0.000 2.866 90 G HA2 0.545 4.506 3.960 0.003 0.000 0.291 90 G HA3 0.545 4.506 3.960 0.003 0.000 0.291 90 G C -0.111 174.796 174.900 0.011 0.000 1.476 90 G CA 0.133 45.229 45.100 -0.007 0.000 1.048 90 G HN 1.408 nan 8.290 nan 0.000 0.542 91 V N 0.157 120.086 119.914 0.026 0.000 3.556 91 V HA 0.611 4.733 4.120 0.003 0.000 0.292 91 V C 0.629 176.761 176.094 0.065 0.000 1.030 91 V CA -1.320 61.027 62.300 0.078 0.000 1.009 91 V CB 1.122 33.056 31.823 0.185 0.000 1.242 91 V HN 0.527 nan 8.190 nan 0.000 0.431 92 K N 0.358 120.800 120.400 0.069 0.000 2.349 92 K HA 0.322 4.644 4.320 0.003 0.000 0.288 92 K C 0.758 177.376 176.600 0.030 0.000 1.058 92 K CA 0.617 56.924 56.287 0.032 0.000 0.953 92 K CB 0.815 33.320 32.500 0.009 0.000 0.997 92 K HN 1.066 nan 8.250 nan 0.000 0.477 93 T N -0.027 114.536 114.554 0.017 0.000 2.964 93 T HA 0.203 4.555 4.350 0.003 0.000 0.250 93 T C 1.231 175.936 174.700 0.007 0.000 0.982 93 T CA 0.313 62.418 62.100 0.009 0.000 0.959 93 T CB 0.388 69.253 68.868 -0.004 0.000 1.141 93 T HN 0.725 nan 8.240 nan 0.000 0.494 94 G N 1.800 110.606 108.800 0.010 0.000 2.143 94 G HA2 -0.179 3.783 3.960 0.003 0.000 0.249 94 G HA3 -0.179 3.783 3.960 0.003 0.000 0.249 94 G C -0.155 174.760 174.900 0.025 0.000 0.981 94 G CA 0.368 45.477 45.100 0.015 0.000 0.665 94 G HN 0.687 nan 8.290 nan 0.000 0.528 95 L N -0.403 120.836 121.223 0.026 0.000 2.362 95 L HA 0.567 4.908 4.340 0.003 0.000 0.271 95 L C -0.593 176.305 176.870 0.047 0.000 1.002 95 L CA -1.290 53.577 54.840 0.045 0.000 0.818 95 L CB 1.799 43.886 42.059 0.048 0.000 1.298 95 L HN -0.094 nan 8.230 nan 0.000 0.420 96 N N 2.884 121.625 118.700 0.068 0.000 2.558 96 N HA 0.410 5.151 4.740 0.003 0.000 0.233 96 N C -0.498 175.080 175.510 0.114 0.000 1.038 96 N CA -0.162 52.931 53.050 0.071 0.000 0.934 96 N CB 0.657 39.178 38.487 0.057 0.000 1.175 96 N HN 0.453 nan 8.380 nan 0.000 0.512 97 I N 1.783 122.417 120.570 0.106 0.000 2.517 97 I HA 0.019 4.190 4.170 0.003 0.000 0.285 97 I C 1.196 177.421 176.117 0.181 0.000 1.106 97 I CA 0.034 61.431 61.300 0.160 0.000 1.402 97 I CB 0.701 38.740 38.000 0.066 0.000 1.399 97 I HN 0.154 nan 8.210 nan 0.000 0.535 98 K N 4.844 125.387 120.400 0.239 0.000 2.410 98 K HA 0.154 4.476 4.320 0.003 0.000 0.200 98 K C -0.364 176.385 176.600 0.250 0.000 1.023 98 K CA -0.051 56.347 56.287 0.185 0.000 1.149 98 K CB -0.171 32.397 32.500 0.114 0.000 0.859 98 K HN 0.298 nan 8.250 nan 0.000 0.514 99 Y N 0.457 120.817 120.300 0.100 0.000 2.426 99 Y HA -0.019 4.531 4.550 0.000 0.000 0.344 99 Y C 1.665 177.592 175.900 0.044 0.000 1.256 99 Y CA -0.105 58.041 58.100 0.076 0.000 1.451 99 Y CB 0.744 39.263 38.460 0.099 0.000 1.342 99 Y HN -0.141 nan 8.280 nan 0.000 0.600 100 R N 0.822 121.364 120.500 0.071 0.000 2.066 100 R HA -0.122 4.219 4.340 0.003 0.000 0.232 100 R C 0.033 176.385 176.300 0.086 0.000 1.131 100 R CA 1.326 57.451 56.100 0.043 0.000 0.955 100 R CB -0.357 29.930 30.300 -0.020 0.000 0.851 100 R HN 0.510 nan 8.270 nan 0.000 0.432 101 N N -0.188 118.593 118.700 0.134 0.000 2.511 101 N HA 0.200 4.942 4.740 0.003 0.000 0.249 101 N C -2.289 173.345 175.510 0.206 0.000 0.971 101 N CA -2.105 51.028 53.050 0.138 0.000 0.938 101 N CB 1.613 40.164 38.487 0.106 0.000 1.131 101 N HN -0.194 nan 8.380 nan 0.000 0.505 102 P HA -0.083 nan 4.420 nan 0.000 0.226 102 P C 0.811 178.106 177.300 -0.009 0.000 1.153 102 P CA 0.570 63.708 63.100 0.062 0.000 0.777 102 P CB 0.365 32.089 31.700 0.039 0.000 0.794 103 V N -0.506 119.420 119.914 0.020 0.000 2.871 103 V HA -0.118 4.004 4.120 0.003 0.000 0.256 103 V C 2.168 178.261 176.094 -0.001 0.000 1.082 103 V CA 1.262 63.559 62.300 -0.006 0.000 1.105 103 V CB -1.188 30.639 31.823 0.006 0.000 0.713 103 V HN 0.154 nan 8.190 nan 0.000 0.473 104 E N 0.513 120.749 120.200 0.059 0.000 2.153 104 E HA -0.093 4.258 4.350 0.003 0.000 0.194 104 E C 0.679 177.284 176.600 0.008 0.000 0.988 104 E CA 0.623 57.085 56.400 0.104 0.000 0.811 104 E CB 0.051 29.920 29.700 0.282 0.000 0.746 104 E HN 0.471 nan 8.360 nan 0.000 0.466 105 V N 2.023 121.819 119.914 -0.197 0.000 2.485 105 V HA 0.060 4.182 4.120 0.003 0.000 0.287 105 V C 0.888 176.852 176.094 -0.217 0.000 1.022 105 V CA 0.074 62.150 62.300 -0.373 0.000 1.067 105 V CB 0.504 31.933 31.823 -0.657 0.000 0.967 105 V HN 0.120 nan 8.190 nan 0.000 0.479 106 G N 3.502 112.213 108.800 -0.148 0.000 2.554 106 G HA2 0.356 4.318 3.960 0.003 0.000 0.238 106 G HA3 0.356 4.318 3.960 0.003 0.000 0.238 106 G C 1.038 175.862 174.900 -0.126 0.000 1.259 106 G CA 0.049 45.091 45.100 -0.097 0.000 0.843 106 G HN 1.066 nan 8.290 nan 0.000 0.582 107 A N 1.111 123.875 122.820 -0.093 0.000 2.015 107 A HA -0.062 4.259 4.320 0.003 0.000 0.219 107 A C 2.036 179.580 177.584 -0.068 0.000 1.163 107 A CA 1.974 53.957 52.037 -0.090 0.000 0.646 107 A CB -0.233 18.720 19.000 -0.078 0.000 0.806 107 A HN 0.713 nan 8.150 nan 0.000 0.448 108 D N -0.475 119.898 120.400 -0.045 0.000 2.183 108 D HA -0.149 4.493 4.640 0.003 0.000 0.203 108 D C 1.716 178.000 176.300 -0.025 0.000 0.969 108 D CA 0.712 54.703 54.000 -0.016 0.000 0.842 108 D CB -0.434 40.374 40.800 0.014 0.000 0.957 108 D HN 0.293 nan 8.370 nan 0.000 0.484 109 R N 0.267 120.730 120.500 -0.062 0.000 2.119 109 R HA 0.185 4.527 4.340 0.003 0.000 0.222 109 R C 2.564 178.778 176.300 -0.144 0.000 1.088 109 R CA 0.081 56.140 56.100 -0.069 0.000 0.984 109 R CB -0.546 29.705 30.300 -0.082 0.000 0.884 109 R HN 0.337 nan 8.270 nan 0.000 0.447 110 I N 0.793 121.236 120.570 -0.212 0.000 2.252 110 I HA -0.206 3.965 4.170 0.003 0.000 0.245 110 I C 2.317 178.383 176.117 -0.085 0.000 1.102 110 I CA 1.149 62.322 61.300 -0.211 0.000 1.385 110 I CB -0.268 37.605 38.000 -0.212 0.000 1.064 110 I HN 0.079 nan 8.210 nan 0.000 0.414 111 A N 0.507 123.296 122.820 -0.051 0.000 1.969 111 A HA -0.211 4.111 4.320 0.003 0.000 0.218 111 A C 1.985 179.571 177.584 0.004 0.000 1.169 111 A CA 1.776 53.803 52.037 -0.017 0.000 0.635 111 A CB -0.884 18.112 19.000 -0.007 0.000 0.810 111 A HN 0.491 nan 8.150 nan 0.000 0.445 112 N N 0.103 118.813 118.700 0.017 0.000 2.080 112 N HA -0.105 4.637 4.740 0.003 0.000 0.189 112 N C 2.007 177.563 175.510 0.075 0.000 1.036 112 N CA 1.043 54.123 53.050 0.051 0.000 0.846 112 N CB -0.246 38.275 38.487 0.056 0.000 1.015 112 N HN 0.468 nan 8.380 nan 0.000 0.423 113 A N 1.112 123.980 122.820 0.081 0.000 2.019 113 A HA -0.096 4.226 4.320 0.003 0.000 0.219 113 A C 2.058 179.697 177.584 0.091 0.000 1.164 113 A CA 1.010 53.120 52.037 0.123 0.000 0.644 113 A CB -0.524 18.578 19.000 0.169 0.000 0.805 113 A HN 0.229 nan 8.150 nan 0.000 0.449 114 I N -0.780 119.817 120.570 0.045 0.000 2.277 114 I HA -0.181 3.990 4.170 0.003 0.000 0.243 114 I C 2.903 179.047 176.117 0.046 0.000 1.094 114 I CA 0.972 62.290 61.300 0.031 0.000 1.393 114 I CB -0.247 37.745 38.000 -0.012 0.000 1.078 114 I HN 0.334 nan 8.210 nan 0.000 0.417 115 A N 0.581 123.422 122.820 0.035 0.000 1.929 115 A HA -0.018 4.304 4.320 0.003 0.000 0.216 115 A C 2.479 180.138 177.584 0.126 0.000 1.176 115 A CA 1.448 53.512 52.037 0.045 0.000 0.628 115 A CB -0.644 18.370 19.000 0.023 0.000 0.816 115 A HN 0.399 nan 8.150 nan 0.000 0.444 116 A N -0.201 122.710 122.820 0.151 0.000 1.969 116 A HA -0.045 4.277 4.320 0.003 0.000 0.218 116 A C 2.203 179.930 177.584 0.239 0.000 1.169 116 A CA 2.148 54.322 52.037 0.228 0.000 0.635 116 A CB -0.988 18.124 19.000 0.185 0.000 0.810 116 A HN 0.715 nan 8.150 nan 0.000 0.445 117 T N -4.503 110.153 114.554 0.171 0.000 3.086 117 T HA 0.144 4.495 4.350 0.003 0.000 0.250 117 T C 1.296 176.066 174.700 0.115 0.000 1.074 117 T CA 0.991 63.176 62.100 0.142 0.000 0.988 117 T CB -0.226 68.712 68.868 0.117 0.000 0.988 117 T HN 0.683 nan 8.240 nan 0.000 0.530 118 H N 0.883 119.956 119.070 0.005 0.000 2.422 118 H HA 0.332 4.889 4.556 0.003 0.000 0.303 118 H C 2.158 177.413 175.328 -0.122 0.000 1.033 118 H CA 1.047 57.066 56.048 -0.048 0.000 1.335 118 H CB 0.178 29.906 29.762 -0.056 0.000 1.458 118 H HN 0.216 nan 8.280 nan 0.000 0.556 119 S N -0.328 115.332 115.700 -0.066 0.000 2.406 119 S HA -0.008 4.463 4.470 0.003 0.000 0.228 119 S C -0.313 173.781 174.600 -0.843 0.000 1.020 119 S CA 0.769 58.691 58.200 -0.463 0.000 0.965 119 S CB 0.073 62.957 63.200 -0.526 0.000 0.798 119 S HN 0.341 nan 8.310 nan 0.000 0.488 120 F N 0.444 120.367 119.950 -0.044 0.000 2.584 120 F HA 0.390 4.918 4.527 0.003 0.000 0.328 120 F C -2.206 173.579 175.800 -0.025 0.000 1.407 120 F CA -2.265 55.704 58.000 -0.052 0.000 1.145 120 F CB 0.812 39.779 39.000 -0.056 0.000 1.440 120 F HN -0.053 nan 8.300 nan 0.000 0.580 121 P HA -0.165 nan 4.420 nan 0.000 0.216 121 P C 0.072 177.415 177.300 0.072 0.000 1.154 121 P CA 1.686 64.803 63.100 0.029 0.000 0.865 121 P CB 0.160 31.839 31.700 -0.035 0.000 0.789 122 N N -1.681 117.072 118.700 0.087 0.000 2.480 122 N HA 0.190 4.932 4.740 0.003 0.000 0.281 122 N C -0.364 175.211 175.510 0.109 0.000 1.381 122 N CA -0.152 52.964 53.050 0.110 0.000 0.903 122 N CB 0.478 39.016 38.487 0.086 0.000 1.274 122 N HN 0.152 nan 8.380 nan 0.000 0.505 123 Q N -0.179 119.680 119.800 0.099 0.000 2.423 123 Q HA 0.405 4.747 4.340 0.003 0.000 0.278 123 Q C -1.008 174.988 176.000 -0.006 0.000 1.097 123 Q CA -1.035 54.782 55.803 0.025 0.000 0.809 123 Q CB 1.442 30.179 28.738 -0.002 0.000 1.391 123 Q HN 0.170 nan 8.270 nan 0.000 0.428 124 N N 1.473 120.076 118.700 -0.161 0.000 2.497 124 N HA 0.259 5.000 4.740 0.003 0.000 0.268 124 N C -0.970 174.299 175.510 -0.403 0.000 1.171 124 N CA 0.484 53.272 53.050 -0.437 0.000 0.948 124 N CB 0.431 38.286 38.487 -1.054 0.000 1.069 124 N HN 0.395 nan 8.380 nan 0.000 0.460 125 I N 2.578 123.031 120.570 -0.194 0.000 2.436 125 I HA 0.375 4.547 4.170 0.003 0.000 0.289 125 I C 0.035 176.239 176.117 0.145 0.000 1.010 125 I CA -0.618 60.670 61.300 -0.020 0.000 1.098 125 I CB 1.676 39.708 38.000 0.052 0.000 1.266 125 I HN 0.224 nan 8.210 nan 0.000 0.434 126 I N 6.523 127.171 120.570 0.132 0.000 2.315 126 I HA 0.282 4.453 4.170 0.003 0.000 0.291 126 I C -0.273 175.895 176.117 0.085 0.000 1.006 126 I CA -0.567 60.834 61.300 0.168 0.000 1.265 126 I CB 1.646 39.762 38.000 0.192 0.000 1.387 126 I HN 0.277 nan 8.210 nan 0.000 0.475 127 V N 8.659 128.617 119.914 0.072 0.000 2.435 127 V HA 0.523 4.644 4.120 0.003 0.000 0.290 127 V C -0.225 175.808 176.094 -0.103 0.000 1.030 127 V CA -0.407 61.899 62.300 0.009 0.000 0.881 127 V CB 1.449 33.302 31.823 0.051 0.000 0.983 127 V HN 0.495 nan 8.190 nan 0.000 0.445 128 I N 6.136 126.573 120.570 -0.222 0.000 2.362 128 I HA 0.464 4.636 4.170 0.003 0.000 0.289 128 I C -0.611 175.238 176.117 -0.447 0.000 0.994 128 I CA -0.451 60.523 61.300 -0.543 0.000 1.158 128 I CB 1.643 39.187 38.000 -0.759 0.000 1.315 128 I HN 0.469 nan 8.210 nan 0.000 0.451 129 D N 6.619 126.751 120.400 -0.446 0.000 2.373 129 D HA 0.266 4.908 4.640 0.003 0.000 0.227 129 D C -0.753 175.360 176.300 -0.311 0.000 1.091 129 D CA -0.409 53.448 54.000 -0.238 0.000 0.840 129 D CB 0.899 41.639 40.800 -0.101 0.000 1.060 129 D HN 0.261 nan 8.370 nan 0.000 0.502 130 F N 2.842 122.770 119.950 -0.037 0.000 2.606 130 F HA 0.330 4.850 4.527 -0.012 0.000 0.347 130 F C 1.321 177.232 175.800 0.185 0.000 1.207 130 F CA -0.470 57.575 58.000 0.076 0.000 1.306 130 F CB 0.973 40.083 39.000 0.182 0.000 1.657 130 F HN 0.342 nan 8.300 nan 0.000 0.606 131 G N 0.078 109.021 108.800 0.239 0.000 3.345 131 G HA2 0.078 4.040 3.960 0.003 0.000 0.202 131 G HA3 0.078 4.040 3.960 0.003 0.000 0.202 131 G C 1.127 176.178 174.900 0.253 0.000 1.740 131 G CA 0.100 45.339 45.100 0.232 0.000 0.806 131 G HN 0.202 nan 8.290 nan 0.000 0.718 132 T N 1.299 115.944 114.554 0.152 0.000 2.770 132 T HA 0.321 4.673 4.350 0.003 0.000 0.263 132 T C 1.277 176.023 174.700 0.078 0.000 1.039 132 T CA 1.216 63.386 62.100 0.117 0.000 1.142 132 T CB -0.269 68.642 68.868 0.072 0.000 0.868 132 T HN 0.612 nan 8.240 nan 0.000 0.435 133 A N 1.077 123.932 122.820 0.059 0.000 2.263 133 A HA 0.612 4.934 4.320 0.003 0.000 0.318 133 A C -0.042 177.547 177.584 0.009 0.000 1.111 133 A CA -0.607 51.451 52.037 0.035 0.000 0.901 133 A CB 0.647 19.667 19.000 0.033 0.000 1.280 133 A HN 0.200 nan 8.150 nan 0.000 0.503 134 T N 1.817 116.360 114.554 -0.018 0.000 3.253 134 T HA 0.430 4.782 4.350 0.003 0.000 0.391 134 T C 0.001 174.617 174.700 -0.141 0.000 1.527 134 T CA -0.070 61.941 62.100 -0.148 0.000 1.268 134 T CB -0.374 68.428 68.868 -0.109 0.000 1.126 134 T HN 0.877 nan 8.240 nan 0.000 0.620 135 T N 0.259 114.696 114.554 -0.195 0.000 2.889 135 T HA 0.711 5.063 4.350 0.003 0.000 0.291 135 T C -0.490 174.049 174.700 -0.269 0.000 0.995 135 T CA -0.587 61.472 62.100 -0.069 0.000 1.092 135 T CB 0.408 69.272 68.868 -0.008 0.000 0.954 135 T HN 0.198 nan 8.240 nan 0.000 0.506 136 F N 0.862 120.772 119.950 -0.067 0.000 2.507 136 F HA 0.609 5.130 4.527 -0.010 0.000 0.325 136 F C -0.034 175.760 175.800 -0.011 0.000 1.116 136 F CA -1.042 56.922 58.000 -0.060 0.000 0.930 136 F CB 1.773 40.733 39.000 -0.066 0.000 1.146 136 F HN 0.732 nan 8.300 nan 0.000 0.447 137 C N 2.489 121.875 119.300 0.143 0.000 2.481 137 C HA 0.825 5.287 4.460 0.003 0.000 0.324 137 C C -0.074 174.942 174.990 0.045 0.000 1.170 137 C CA -1.042 58.019 59.018 0.071 0.000 1.361 137 C CB 0.807 28.647 27.740 0.166 0.000 1.977 137 C HN 0.961 nan 8.230 nan 0.000 0.459 138 A N 3.744 126.528 122.820 -0.059 0.000 2.290 138 A HA 0.891 5.213 4.320 0.003 0.000 0.310 138 A C -0.734 176.863 177.584 0.022 0.000 1.202 138 A CA -0.210 51.855 52.037 0.046 0.000 0.837 138 A CB 0.181 19.092 19.000 -0.148 0.000 1.139 138 A HN 0.810 nan 8.150 nan 0.000 0.509 139 I N 2.046 122.790 120.570 0.290 0.000 2.499 139 I HA 0.300 4.472 4.170 0.003 0.000 0.288 139 I C 0.685 177.026 176.117 0.374 0.000 1.048 139 I CA -0.363 61.084 61.300 0.244 0.000 1.062 139 I CB 2.312 40.434 38.000 0.203 0.000 1.238 139 I HN 0.707 nan 8.210 nan 0.000 0.426 140 S N 4.262 120.164 115.700 0.337 0.000 2.600 140 S HA 0.080 4.552 4.470 0.003 0.000 0.265 140 S C 1.326 176.026 174.600 0.167 0.000 1.325 140 S CA -0.100 58.300 58.200 0.332 0.000 1.002 140 S CB 0.485 63.829 63.200 0.239 0.000 0.921 140 S HN 0.838 nan 8.310 nan 0.000 0.554 141 H N 0.758 119.859 119.070 0.052 0.000 2.491 141 H HA 0.132 4.690 4.556 0.002 0.000 0.290 141 H C 0.867 176.224 175.328 0.047 0.000 1.050 141 H CA 1.084 57.148 56.048 0.026 0.000 1.309 141 H CB -0.264 29.498 29.762 -0.001 0.000 1.392 141 H HN 0.652 nan 8.280 nan 0.000 0.554 142 K N 1.018 121.117 120.400 -0.501 0.000 2.504 142 K HA 0.032 4.353 4.320 0.003 0.000 0.199 142 K C -0.063 176.479 176.600 -0.096 0.000 1.028 142 K CA -0.076 56.013 56.287 -0.330 0.000 1.164 142 K CB 0.245 32.540 32.500 -0.342 0.000 0.877 142 K HN 0.215 nan 8.250 nan 0.000 0.508 143 K N -0.688 119.701 120.400 -0.019 0.000 3.167 143 K HA -0.180 4.142 4.320 0.003 0.000 0.272 143 K C -0.751 175.891 176.600 0.071 0.000 1.137 143 K CA 0.436 56.750 56.287 0.045 0.000 0.800 143 K CB -1.365 31.156 32.500 0.035 0.000 1.253 143 K HN 0.280 nan 8.250 nan 0.000 0.497 144 A N 1.271 124.140 122.820 0.081 0.000 2.253 144 A HA 0.368 4.690 4.320 0.003 0.000 0.316 144 A C -0.705 176.969 177.584 0.149 0.000 1.327 144 A CA -0.404 51.695 52.037 0.105 0.000 0.917 144 A CB 0.177 19.220 19.000 0.071 0.000 1.162 144 A HN 0.330 nan 8.150 nan 0.000 0.535 145 Y N 4.237 124.570 120.300 0.055 0.000 2.637 145 Y HA 0.223 4.773 4.550 0.001 0.000 0.350 145 Y C 0.684 176.627 175.900 0.071 0.000 1.069 145 Y CA -0.115 58.019 58.100 0.056 0.000 1.397 145 Y CB 0.221 38.687 38.460 0.009 0.000 1.163 145 Y HN 0.665 nan 8.280 nan 0.000 0.527 146 L N 5.111 126.181 121.223 -0.256 0.000 2.131 146 L HA 0.217 4.559 4.340 0.003 0.000 0.206 146 L C 1.478 178.257 176.870 -0.152 0.000 1.087 146 L CA 0.902 55.648 54.840 -0.156 0.000 0.767 146 L CB -0.571 41.384 42.059 -0.173 0.000 0.917 146 L HN 0.904 nan 8.230 nan 0.000 0.441 147 G N -1.691 106.845 108.800 -0.441 0.000 2.288 147 G HA2 0.379 4.341 3.960 0.003 0.000 0.227 147 G HA3 0.379 4.341 3.960 0.003 0.000 0.227 147 G C -0.576 174.234 174.900 -0.149 0.000 1.339 147 G CA -0.293 44.760 45.100 -0.080 0.000 1.057 147 G HN 0.457 nan 8.290 nan 0.000 0.470 148 G N -1.506 107.322 108.800 0.047 0.000 2.455 148 G HA2 0.758 4.720 3.960 0.003 0.000 0.223 148 G HA3 0.758 4.720 3.960 0.003 0.000 0.223 148 G C -0.825 174.121 174.900 0.077 0.000 1.226 148 G CA 1.224 46.352 45.100 0.047 0.000 0.948 148 G HN 2.444 nan 8.290 nan 0.000 0.478 149 A N -0.832 122.059 122.820 0.117 0.000 2.498 149 A HA 0.864 5.186 4.320 0.003 0.000 0.298 149 A C -1.229 176.458 177.584 0.172 0.000 1.075 149 A CA -0.547 51.540 52.037 0.083 0.000 0.714 149 A CB 1.357 20.323 19.000 -0.057 0.000 1.299 149 A HN 1.090 nan 8.150 nan 0.000 0.407 150 I N 1.884 122.525 120.570 0.119 0.000 2.468 150 I HA 0.392 4.564 4.170 0.003 0.000 0.285 150 I C -0.874 175.297 176.117 0.090 0.000 1.039 150 I CA -0.124 61.249 61.300 0.122 0.000 1.074 150 I CB 1.615 39.673 38.000 0.097 0.000 1.228 150 I HN 0.514 nan 8.210 nan 0.000 0.436 151 L N 7.092 128.382 121.223 0.112 0.000 2.313 151 L HA 0.660 5.002 4.340 0.003 0.000 0.268 151 L C -2.333 174.569 176.870 0.054 0.000 1.010 151 L CA -1.838 53.049 54.840 0.078 0.000 0.814 151 L CB 2.316 44.444 42.059 0.115 0.000 1.304 151 L HN 0.274 nan 8.230 nan 0.000 0.441 152 P HA 0.167 nan 4.420 nan 0.000 0.274 152 P C -0.313 176.993 177.300 0.011 0.000 1.237 152 P CA -0.326 62.788 63.100 0.022 0.000 0.793 152 P CB 0.567 32.275 31.700 0.014 0.000 0.977 153 G N 0.498 109.296 108.800 -0.004 0.000 2.611 153 G HA2 0.123 4.085 3.960 0.003 0.000 0.273 153 G HA3 0.123 4.085 3.960 0.003 0.000 0.273 153 G C 0.900 175.711 174.900 -0.148 0.000 1.305 153 G CA -0.594 44.479 45.100 -0.045 0.000 1.010 153 G HN 0.457 nan 8.290 nan 0.000 0.509 154 L N -1.057 119.930 121.223 -0.393 0.000 2.240 154 L HA 0.021 4.363 4.340 0.003 0.000 0.211 154 L C 2.985 179.592 176.870 -0.438 0.000 1.106 154 L CA 0.660 55.211 54.840 -0.482 0.000 0.793 154 L CB -0.232 41.384 42.059 -0.738 0.000 0.927 154 L HN 0.478 nan 8.230 nan 0.000 0.446 155 R N 0.745 120.964 120.500 -0.468 0.000 2.062 155 R HA -0.064 4.278 4.340 0.003 0.000 0.229 155 R C 2.109 178.382 176.300 -0.045 0.000 1.128 155 R CA 1.361 57.394 56.100 -0.110 0.000 0.960 155 R CB -0.500 29.863 30.300 0.105 0.000 0.855 155 R HN 0.187 nan 8.270 nan 0.000 0.432 156 L N 0.302 121.500 121.223 -0.042 0.000 2.362 156 L HA -0.089 4.253 4.340 0.003 0.000 0.219 156 L C 1.699 178.561 176.870 -0.014 0.000 1.134 156 L CA 1.072 55.904 54.840 -0.012 0.000 0.807 156 L CB -0.140 41.919 42.059 0.000 0.000 0.927 156 L HN 0.274 nan 8.230 nan 0.000 0.447 157 S N -0.333 115.348 115.700 -0.031 0.000 2.388 157 S HA 0.012 4.483 4.470 0.003 0.000 0.223 157 S C 2.015 176.614 174.600 -0.001 0.000 1.034 157 S CA 0.897 59.090 58.200 -0.011 0.000 0.963 157 S CB 0.086 63.279 63.200 -0.012 0.000 0.827 157 S HN 0.482 nan 8.310 nan 0.000 0.481 158 A N 1.104 123.918 122.820 -0.009 0.000 2.123 158 A HA 0.038 4.360 4.320 0.003 0.000 0.214 158 A C 1.402 178.995 177.584 0.016 0.000 1.152 158 A CA 0.913 52.956 52.037 0.010 0.000 0.728 158 A CB -0.137 18.870 19.000 0.012 0.000 0.814 158 A HN 0.262 nan 8.150 nan 0.000 0.464 159 D N -0.569 119.839 120.400 0.012 0.000 2.324 159 D HA 0.196 4.838 4.640 0.003 0.000 0.212 159 D C 2.072 178.381 176.300 0.014 0.000 0.984 159 D CA 1.036 55.046 54.000 0.017 0.000 0.885 159 D CB -0.085 40.727 40.800 0.020 0.000 0.996 159 D HN 0.340 nan 8.370 nan 0.000 0.505 160 A N 0.669 123.496 122.820 0.012 0.000 2.014 160 A HA -0.029 4.293 4.320 0.003 0.000 0.218 160 A C 2.215 179.807 177.584 0.013 0.000 1.163 160 A CA 0.602 52.646 52.037 0.012 0.000 0.652 160 A CB -0.521 18.485 19.000 0.010 0.000 0.808 160 A HN 0.167 nan 8.150 nan 0.000 0.449 161 L N 0.229 121.460 121.223 0.015 0.000 2.027 161 L HA -0.165 4.177 4.340 0.003 0.000 0.206 161 L C 2.988 179.868 176.870 0.016 0.000 1.074 161 L CA 1.732 56.581 54.840 0.016 0.000 0.745 161 L CB -0.404 41.667 42.059 0.020 0.000 0.898 161 L HN 0.602 nan 8.230 nan 0.000 0.433 162 S N -0.996 114.714 115.700 0.016 0.000 2.428 162 S HA -0.185 4.287 4.470 0.003 0.000 0.230 162 S C 1.890 176.498 174.600 0.013 0.000 1.014 162 S CA 0.762 58.971 58.200 0.016 0.000 0.957 162 S CB -0.113 63.098 63.200 0.017 0.000 0.784 162 S HN 0.309 nan 8.310 nan 0.000 0.499 163 K N 1.769 122.176 120.400 0.013 0.000 2.044 163 K HA 0.114 4.436 4.320 0.003 0.000 0.204 163 K C 1.081 177.687 176.600 0.010 0.000 1.049 163 K CA 1.152 57.445 56.287 0.011 0.000 0.945 163 K CB -0.043 32.464 32.500 0.011 0.000 0.724 163 K HN 0.347 nan 8.250 nan 0.000 0.440 164 N N 0.220 118.926 118.700 0.010 0.000 2.238 164 N HA 0.040 4.782 4.740 0.003 0.000 0.222 164 N C -0.897 174.618 175.510 0.009 0.000 1.133 164 N CA 0.262 53.318 53.050 0.009 0.000 0.854 164 N CB 1.497 39.989 38.487 0.009 0.000 1.041 164 N HN 0.000 nan 8.380 nan 0.000 0.510 165 T N 0.455 115.015 114.554 0.010 0.000 2.928 165 T HA 0.440 4.792 4.350 0.003 0.000 0.296 165 T C -0.275 174.430 174.700 0.009 0.000 1.000 165 T CA -0.582 61.523 62.100 0.010 0.000 0.989 165 T CB 2.361 71.235 68.868 0.011 0.000 1.005 165 T HN 0.107 nan 8.240 nan 0.000 0.442 166 A N 3.046 125.871 122.820 0.008 0.000 2.407 166 A HA 0.564 4.885 4.320 0.003 0.000 0.248 166 A C 0.742 178.331 177.584 0.008 0.000 1.082 166 A CA -0.237 51.805 52.037 0.008 0.000 0.785 166 A CB -0.018 18.986 19.000 0.007 0.000 1.020 166 A HN 0.811 nan 8.150 nan 0.000 0.489 167 K N -1.243 119.162 120.400 0.008 0.000 3.129 167 K HA -0.187 4.134 4.320 0.003 0.000 0.273 167 K C -0.827 175.779 176.600 0.010 0.000 1.123 167 K CA 1.030 57.322 56.287 0.009 0.000 0.800 167 K CB -2.125 30.380 32.500 0.008 0.000 1.238 167 K HN 0.648 nan 8.250 nan 0.000 0.492 168 L N 0.593 121.823 121.223 0.011 0.000 2.439 168 L HA 0.433 4.775 4.340 0.003 0.000 0.270 168 L C -2.260 174.619 176.870 0.015 0.000 0.972 168 L CA -1.480 53.368 54.840 0.013 0.000 0.836 168 L CB 2.093 44.160 42.059 0.014 0.000 1.255 168 L HN -0.138 nan 8.230 nan 0.000 0.404 169 P HA 0.397 nan 4.420 nan 0.000 0.281 169 P C -1.211 176.101 177.300 0.020 0.000 1.281 169 P CA -0.580 62.530 63.100 0.017 0.000 0.811 169 P CB 1.478 33.187 31.700 0.016 0.000 1.154 170 S N -0.909 114.804 115.700 0.021 0.000 2.578 170 S HA 0.600 5.071 4.470 0.003 0.000 0.283 170 S C -0.323 174.294 174.600 0.029 0.000 1.195 170 S CA -0.640 57.576 58.200 0.026 0.000 1.050 170 S CB 1.069 64.284 63.200 0.026 0.000 1.012 170 S HN 0.395 nan 8.310 nan 0.000 0.511 171 V N 1.428 121.363 119.914 0.035 0.000 2.925 171 V HA 0.470 4.592 4.120 0.003 0.000 0.311 171 V C -1.001 175.124 176.094 0.050 0.000 1.104 171 V CA -0.898 61.424 62.300 0.037 0.000 0.954 171 V CB 2.136 33.981 31.823 0.035 0.000 1.022 171 V HN 1.094 nan 8.190 nan 0.000 0.427 172 E N 4.970 125.200 120.200 0.050 0.000 2.338 172 E HA 0.330 4.681 4.350 0.003 0.000 0.272 172 E C -0.572 176.073 176.600 0.075 0.000 1.029 172 E CA -0.410 56.031 56.400 0.068 0.000 0.872 172 E CB 0.947 30.677 29.700 0.050 0.000 1.015 172 E HN 0.415 nan 8.360 nan 0.000 0.417 173 I N 5.593 126.238 120.570 0.125 0.000 2.436 173 I HA 0.106 4.278 4.170 0.003 0.000 0.289 173 I C 0.394 176.565 176.117 0.090 0.000 1.083 173 I CA 0.077 61.456 61.300 0.133 0.000 1.372 173 I CB -0.852 37.284 38.000 0.227 0.000 1.408 173 I HN 0.471 nan 8.210 nan 0.000 0.516 174 I N 3.867 124.450 120.570 0.021 0.000 3.206 174 I HA 0.506 4.678 4.170 0.003 0.000 0.313 174 I C -0.370 175.640 176.117 -0.178 0.000 1.103 174 I CA -1.152 60.115 61.300 -0.055 0.000 0.985 174 I CB 2.075 40.038 38.000 -0.063 0.000 1.240 174 I HN 0.447 nan 8.210 nan 0.000 0.464 175 K N 2.126 122.352 120.400 -0.290 0.000 2.339 175 K HA 0.325 4.647 4.320 0.003 0.000 0.286 175 K C -0.697 175.559 176.600 -0.573 0.000 1.050 175 K CA -0.046 55.848 56.287 -0.655 0.000 0.956 175 K CB 0.555 32.787 32.500 -0.445 0.000 0.990 175 K HN 0.815 nan 8.250 nan 0.000 0.475 176 T N 3.385 117.447 114.554 -0.820 0.000 2.907 176 T HA 0.195 4.546 4.350 0.003 0.000 0.284 176 T C 0.768 175.406 174.700 -0.104 0.000 1.004 176 T CA -0.906 61.022 62.100 -0.287 0.000 1.063 176 T CB 1.594 70.452 68.868 -0.016 0.000 0.992 176 T HN 0.538 nan 8.240 nan 0.000 0.483 177 E N 0.782 120.994 120.200 0.020 0.000 2.201 177 E HA 0.101 4.453 4.350 0.003 0.000 0.193 177 E C 0.808 177.470 176.600 0.103 0.000 0.957 177 E CA 0.271 56.715 56.400 0.073 0.000 0.858 177 E CB 0.285 29.992 29.700 0.013 0.000 0.816 177 E HN 0.483 nan 8.360 nan 0.000 0.475 178 S N 0.697 116.428 115.700 0.051 0.000 2.501 178 S HA 0.266 4.737 4.470 0.003 0.000 0.301 178 S C 0.858 175.409 174.600 -0.082 0.000 1.096 178 S CA -0.528 57.654 58.200 -0.030 0.000 1.063 178 S CB 1.746 64.933 63.200 -0.022 0.000 1.042 178 S HN 0.017 nan 8.310 nan 0.000 0.494 179 V N 2.836 122.614 119.914 -0.227 0.000 3.608 179 V HA 0.386 4.508 4.120 0.003 0.000 0.269 179 V C 0.100 176.133 176.094 -0.102 0.000 1.245 179 V CA 0.244 62.384 62.300 -0.266 0.000 1.138 179 V CB 0.051 31.606 31.823 -0.448 0.000 0.841 179 V HN 0.536 nan 8.190 nan 0.000 0.451 180 V N 2.669 122.541 119.914 -0.070 0.000 2.259 180 V HA 0.720 4.841 4.120 0.003 0.000 0.267 180 V C 1.036 177.121 176.094 -0.016 0.000 1.051 180 V CA 0.044 62.322 62.300 -0.036 0.000 0.830 180 V CB 0.125 31.926 31.823 -0.036 0.000 1.080 180 V HN 0.418 nan 8.190 nan 0.000 0.467 181 G N 3.343 112.142 108.800 -0.001 0.000 2.380 181 G HA2 0.355 4.316 3.960 0.003 0.000 0.262 181 G HA3 0.355 4.316 3.960 0.003 0.000 0.262 181 G C 0.500 175.402 174.900 0.004 0.000 1.243 181 G CA -0.483 44.622 45.100 0.008 0.000 0.865 181 G HN 0.717 nan 8.290 nan 0.000 0.513 182 R N 0.663 121.165 120.500 0.003 0.000 2.359 182 R HA 0.233 4.575 4.340 0.003 0.000 0.231 182 R C 0.866 177.168 176.300 0.005 0.000 0.913 182 R CA 0.038 56.139 56.100 0.002 0.000 1.075 182 R CB 0.636 30.936 30.300 -0.000 0.000 1.087 182 R HN 0.429 nan 8.270 nan 0.000 0.515 183 S N -1.791 113.914 115.700 0.008 0.000 2.599 183 S HA 0.232 4.704 4.470 0.003 0.000 0.294 183 S C 0.900 175.508 174.600 0.014 0.000 1.094 183 S CA -0.690 57.516 58.200 0.010 0.000 0.931 183 S CB 1.839 65.045 63.200 0.009 0.000 1.093 183 S HN 0.013 nan 8.310 nan 0.000 0.488 184 T N 3.334 117.896 114.554 0.014 0.000 2.788 184 T HA -0.045 4.307 4.350 0.003 0.000 0.268 184 T C 1.733 176.446 174.700 0.022 0.000 1.044 184 T CA 1.758 63.869 62.100 0.017 0.000 1.139 184 T CB -0.460 68.418 68.868 0.015 0.000 0.867 184 T HN 0.613 nan 8.240 nan 0.000 0.454 185 I N 0.909 121.491 120.570 0.020 0.000 2.264 185 I HA -0.161 4.010 4.170 0.003 0.000 0.248 185 I C 2.325 178.458 176.117 0.027 0.000 1.111 185 I CA 1.432 62.745 61.300 0.022 0.000 1.382 185 I CB -0.350 37.660 38.000 0.017 0.000 1.060 185 I HN 0.263 nan 8.210 nan 0.000 0.418 186 E N -0.090 120.125 120.200 0.025 0.000 2.442 186 E HA -0.030 4.321 4.350 0.003 0.000 0.195 186 E C 2.175 178.800 176.600 0.043 0.000 1.030 186 E CA 0.383 56.801 56.400 0.030 0.000 0.869 186 E CB 0.172 29.884 29.700 0.020 0.000 0.857 186 E HN 0.291 nan 8.360 nan 0.000 0.505 187 S N 0.699 116.422 115.700 0.039 0.000 2.395 187 S HA -0.013 4.458 4.470 0.003 0.000 0.225 187 S C 1.913 176.550 174.600 0.062 0.000 1.027 187 S CA 0.380 58.607 58.200 0.045 0.000 0.965 187 S CB 0.041 63.261 63.200 0.032 0.000 0.812 187 S HN 0.310 nan 8.310 nan 0.000 0.482 188 I N 1.150 121.754 120.570 0.056 0.000 2.500 188 I HA -0.183 3.988 4.170 0.003 0.000 0.252 188 I C 2.168 178.337 176.117 0.086 0.000 1.142 188 I CA 1.142 62.479 61.300 0.063 0.000 1.451 188 I CB -0.110 37.918 38.000 0.046 0.000 1.093 188 I HN 0.290 nan 8.210 nan 0.000 0.430 189 Q N 0.251 120.100 119.800 0.082 0.000 2.020 189 Q HA -0.168 4.173 4.340 0.003 0.000 0.202 189 Q C 2.320 178.423 176.000 0.171 0.000 0.982 189 Q CA 2.266 58.127 55.803 0.096 0.000 0.838 189 Q CB -0.065 28.705 28.738 0.054 0.000 0.899 189 Q HN 0.464 nan 8.270 nan 0.000 0.423 190 S N 0.198 116.010 115.700 0.187 0.000 2.383 190 S HA -0.102 4.370 4.470 0.003 0.000 0.227 190 S C 1.878 176.686 174.600 0.347 0.000 1.026 190 S CA 1.000 59.393 58.200 0.321 0.000 0.981 190 S CB -0.530 62.772 63.200 0.171 0.000 0.818 190 S HN 0.609 nan 8.310 nan 0.000 0.472 191 G N 1.738 110.659 108.800 0.203 0.000 2.433 191 G HA2 -0.178 3.784 3.960 0.003 0.000 0.216 191 G HA3 -0.178 3.784 3.960 0.003 0.000 0.216 191 G C 1.619 176.624 174.900 0.175 0.000 1.186 191 G CA 1.277 46.475 45.100 0.163 0.000 0.779 191 G HN 0.560 nan 8.290 nan 0.000 0.543 192 V N -2.135 117.875 119.914 0.160 0.000 2.951 192 V HA 0.099 4.221 4.120 0.003 0.000 0.255 192 V C 2.215 178.415 176.094 0.176 0.000 1.088 192 V CA 1.509 63.889 62.300 0.133 0.000 1.109 192 V CB -0.687 31.184 31.823 0.081 0.000 0.724 192 V HN 0.354 nan 8.190 nan 0.000 0.471 193 Y N 1.091 121.451 120.300 0.099 0.000 2.114 193 Y HA -0.069 4.478 4.550 -0.006 0.000 0.284 193 Y C 2.269 178.203 175.900 0.058 0.000 1.119 193 Y CA 2.015 60.145 58.100 0.050 0.000 1.108 193 Y CB -0.387 38.006 38.460 -0.111 0.000 0.995 193 Y HN 0.262 nan 8.280 nan 0.000 0.491 194 Y N 0.113 120.576 120.300 0.273 0.000 2.578 194 Y HA 0.086 4.635 4.550 -0.002 0.000 0.297 194 Y C 2.257 178.200 175.900 0.071 0.000 1.176 194 Y CA 0.626 58.818 58.100 0.155 0.000 1.315 194 Y CB -0.462 38.119 38.460 0.202 0.000 1.031 194 Y HN 0.261 nan 8.280 nan 0.000 0.524 195 G N -1.197 107.712 108.800 0.181 0.000 2.441 195 G HA2 -0.138 3.823 3.960 0.003 0.000 0.212 195 G HA3 -0.138 3.823 3.960 0.003 0.000 0.212 195 G C 1.620 176.553 174.900 0.055 0.000 1.164 195 G CA 0.695 45.860 45.100 0.109 0.000 0.811 195 G HN 0.275 nan 8.290 nan 0.000 0.535 196 V N 0.903 120.838 119.914 0.034 0.000 2.719 196 V HA 0.113 4.235 4.120 0.003 0.000 0.252 196 V C 2.396 178.429 176.094 -0.101 0.000 1.065 196 V CA 0.854 63.152 62.300 -0.004 0.000 1.086 196 V CB 0.020 31.861 31.823 0.030 0.000 0.700 196 V HN 0.315 nan 8.190 nan 0.000 0.467 197 L N 0.241 121.384 121.223 -0.133 0.000 2.141 197 L HA -0.006 4.336 4.340 0.003 0.000 0.209 197 L C 2.166 179.016 176.870 -0.033 0.000 1.094 197 L CA 2.271 57.019 54.840 -0.154 0.000 0.763 197 L CB -1.101 40.854 42.059 -0.173 0.000 0.908 197 L HN 0.450 nan 8.230 nan 0.000 0.437 198 G N -1.541 107.270 108.800 0.018 0.000 2.603 198 G HA2 -0.002 3.960 3.960 0.003 0.000 0.214 198 G HA3 -0.002 3.960 3.960 0.003 0.000 0.214 198 G C 1.615 176.516 174.900 0.001 0.000 1.140 198 G CA 0.540 45.657 45.100 0.028 0.000 0.800 198 G HN 0.510 nan 8.290 nan 0.000 0.533 199 A N 0.155 122.973 122.820 -0.004 0.000 1.898 199 A HA -0.008 4.314 4.320 0.003 0.000 0.216 199 A C 2.511 180.065 177.584 -0.049 0.000 1.181 199 A CA 1.617 53.633 52.037 -0.034 0.000 0.620 199 A CB -0.925 18.073 19.000 -0.003 0.000 0.819 199 A HN 0.374 nan 8.150 nan 0.000 0.442 200 C N -0.525 118.818 119.300 0.072 0.000 2.436 200 C HA -0.069 4.393 4.460 0.003 0.000 0.277 200 C C 2.699 177.745 174.990 0.093 0.000 1.241 200 C CA 1.278 60.422 59.018 0.210 0.000 1.721 200 C CB -1.029 26.819 27.740 0.180 0.000 2.043 200 C HN 0.610 nan 8.230 nan 0.000 0.472 201 K N 0.434 120.857 120.400 0.037 0.000 2.113 201 K HA -0.228 4.094 4.320 0.003 0.000 0.208 201 K C 1.952 178.552 176.600 0.001 0.000 1.047 201 K CA 1.852 58.152 56.287 0.023 0.000 0.928 201 K CB -0.206 32.304 32.500 0.017 0.000 0.716 201 K HN 0.431 nan 8.250 nan 0.000 0.446 202 E N 0.950 121.130 120.200 -0.033 0.000 2.076 202 E HA -0.050 4.302 4.350 0.003 0.000 0.190 202 E C 1.774 178.313 176.600 -0.101 0.000 0.979 202 E CA 0.797 57.162 56.400 -0.057 0.000 0.807 202 E CB -0.001 29.658 29.700 -0.069 0.000 0.761 202 E HN 0.165 nan 8.360 nan 0.000 0.454 203 L N -0.020 121.079 121.223 -0.207 0.000 2.156 203 L HA -0.049 4.293 4.340 0.003 0.000 0.208 203 L C 2.281 179.069 176.870 -0.136 0.000 1.095 203 L CA 0.551 55.188 54.840 -0.339 0.000 0.770 203 L CB -0.232 41.252 42.059 -0.959 0.000 0.914 203 L HN 0.196 nan 8.230 nan 0.000 0.439 204 I N -0.705 119.859 120.570 -0.009 0.000 2.127 204 I HA -0.313 3.859 4.170 0.003 0.000 0.241 204 I C 2.623 178.801 176.117 0.103 0.000 1.075 204 I CA 1.297 62.648 61.300 0.085 0.000 1.334 204 I CB -0.195 37.858 38.000 0.089 0.000 1.040 204 I HN 0.336 nan 8.210 nan 0.000 0.405 205 Q N 0.064 119.912 119.800 0.080 0.000 2.187 205 Q HA -0.071 4.271 4.340 0.003 0.000 0.199 205 Q C 2.342 178.416 176.000 0.123 0.000 0.957 205 Q CA 0.942 56.822 55.803 0.129 0.000 0.857 205 Q CB -0.186 28.595 28.738 0.071 0.000 0.929 205 Q HN 0.449 nan 8.270 nan 0.000 0.453 206 R N 0.394 120.925 120.500 0.053 0.000 2.075 206 R HA 0.025 4.367 4.340 0.003 0.000 0.232 206 R C 2.317 178.645 176.300 0.047 0.000 1.126 206 R CA 0.771 56.894 56.100 0.038 0.000 0.963 206 R CB -0.427 29.856 30.300 -0.028 0.000 0.858 206 R HN 0.299 nan 8.270 nan 0.000 0.435 207 I N -0.541 120.050 120.570 0.034 0.000 2.286 207 I HA -0.258 3.914 4.170 0.003 0.000 0.245 207 I C 2.564 178.744 176.117 0.105 0.000 1.104 207 I CA 1.009 62.316 61.300 0.010 0.000 1.397 207 I CB -0.531 37.477 38.000 0.013 0.000 1.072 207 I HN 0.309 nan 8.210 nan 0.000 0.417 208 H N 0.063 119.208 119.070 0.125 0.000 2.390 208 H HA -0.293 4.264 4.556 0.003 0.000 0.298 208 H C 2.240 177.699 175.328 0.219 0.000 1.106 208 H CA 1.972 58.159 56.048 0.232 0.000 1.297 208 H CB 0.072 29.939 29.762 0.175 0.000 1.375 208 H HN 0.432 nan 8.280 nan 0.000 0.509 209 H N -0.921 118.155 119.070 0.010 0.000 2.582 209 H HA 0.032 4.589 4.556 0.002 0.000 0.269 209 H C 1.857 177.149 175.328 -0.061 0.000 0.962 209 H CA 0.212 56.211 56.048 -0.082 0.000 1.230 209 H CB 0.716 30.441 29.762 -0.062 0.000 1.445 209 H HN 0.392 nan 8.280 nan 0.000 0.528 210 E N 0.281 120.404 120.200 -0.130 0.000 2.162 210 E HA 0.072 4.423 4.350 0.003 0.000 0.193 210 E C 1.894 178.352 176.600 -0.238 0.000 0.953 210 E CA 0.652 56.926 56.400 -0.209 0.000 0.849 210 E CB 0.389 30.017 29.700 -0.119 0.000 0.810 210 E HN 0.463 nan 8.360 nan 0.000 0.470 211 A N -0.465 122.162 122.820 -0.322 0.000 2.030 211 A HA 0.080 4.402 4.320 0.003 0.000 0.215 211 A C 1.190 178.381 177.584 -0.654 0.000 1.164 211 A CA 0.404 52.090 52.037 -0.586 0.000 0.697 211 A CB -0.123 18.334 19.000 -0.907 0.000 0.827 211 A HN 0.185 nan 8.150 nan 0.000 0.457 212 F N 0.409 120.357 119.950 -0.003 0.000 2.775 212 F HA 0.151 4.679 4.527 0.002 0.000 0.313 212 F C 0.845 176.617 175.800 -0.046 0.000 1.121 212 F CA 0.026 58.032 58.000 0.011 0.000 1.206 212 F CB -0.010 39.040 39.000 0.084 0.000 1.052 212 F HN 0.459 nan 8.300 nan 0.000 0.524 213 N N 0.116 118.815 118.700 -0.001 0.000 2.644 213 N HA -0.303 4.438 4.740 0.003 0.000 0.248 213 N C 1.070 176.555 175.510 -0.042 0.000 1.150 213 N CA 0.624 53.625 53.050 -0.081 0.000 0.727 213 N CB -1.593 36.858 38.487 -0.061 0.000 1.091 213 N HN 0.663 nan 8.380 nan 0.000 0.556 214 G N -1.183 107.575 108.800 -0.071 0.000 2.195 214 G HA2 -0.230 3.732 3.960 0.003 0.000 0.224 214 G HA3 -0.230 3.732 3.960 0.003 0.000 0.224 214 G C -0.266 174.559 174.900 -0.126 0.000 0.990 214 G CA 0.214 45.218 45.100 -0.160 0.000 0.639 214 G HN 0.573 nan 8.290 nan 0.000 0.514 215 D N 1.242 121.642 120.400 0.000 0.000 2.400 215 D HA 0.400 5.042 4.640 0.003 0.000 0.238 215 D C 1.037 177.419 176.300 0.138 0.000 1.157 215 D CA 0.323 54.351 54.000 0.046 0.000 0.889 215 D CB 0.474 41.297 40.800 0.038 0.000 1.199 215 D HN 0.400 nan 8.370 nan 0.000 0.436 216 Q N 0.202 120.057 119.800 0.091 0.000 2.392 216 Q HA 0.398 4.739 4.340 0.003 0.000 0.262 216 Q C 0.077 176.070 176.000 -0.010 0.000 1.003 216 Q CA 0.222 56.089 55.803 0.106 0.000 0.888 216 Q CB 0.660 29.415 28.738 0.029 0.000 1.260 216 Q HN 0.425 nan 8.270 nan 0.000 0.435 217 I N -1.993 118.541 120.570 -0.059 0.000 3.042 217 I HA 0.651 4.823 4.170 0.003 0.000 0.310 217 I C -1.371 174.664 176.117 -0.138 0.000 1.117 217 I CA -1.548 59.648 61.300 -0.173 0.000 1.003 217 I CB 1.489 39.374 38.000 -0.192 0.000 1.228 217 I HN 0.355 nan 8.210 nan 0.000 0.443 218 L N 3.735 124.875 121.223 -0.138 0.000 2.333 218 L HA 0.599 4.941 4.340 0.003 0.000 0.280 218 L C -0.829 175.989 176.870 -0.088 0.000 1.004 218 L CA -0.279 54.491 54.840 -0.116 0.000 0.820 218 L CB 1.520 43.488 42.059 -0.151 0.000 1.247 218 L HN 0.481 nan 8.230 nan 0.000 0.416 219 I N 5.811 126.348 120.570 -0.054 0.000 2.321 219 I HA 0.349 4.521 4.170 0.003 0.000 0.291 219 I C -0.669 175.460 176.117 0.021 0.000 0.998 219 I CA -0.409 60.898 61.300 0.010 0.000 1.227 219 I CB 0.868 38.907 38.000 0.064 0.000 1.368 219 I HN 0.329 nan 8.210 nan 0.000 0.466 220 L N 6.062 127.284 121.223 -0.002 0.000 2.322 220 L HA 0.755 5.097 4.340 0.003 0.000 0.281 220 L C 0.015 176.827 176.870 -0.097 0.000 1.014 220 L CA -0.624 54.199 54.840 -0.029 0.000 0.815 220 L CB 1.841 43.896 42.059 -0.006 0.000 1.247 220 L HN 0.678 nan 8.230 nan 0.000 0.421 221 A N 2.173 124.849 122.820 -0.240 0.000 2.337 221 A HA 0.834 5.156 4.320 0.003 0.000 0.329 221 A C -0.385 177.119 177.584 -0.133 0.000 1.146 221 A CA -0.410 51.432 52.037 -0.324 0.000 0.800 221 A CB 1.954 20.330 19.000 -1.039 0.000 1.220 221 A HN 0.635 nan 8.150 nan 0.000 0.472 222 T N -0.164 114.383 114.554 -0.012 0.000 2.792 222 T HA 0.752 5.103 4.350 0.003 0.000 0.303 222 T C -0.105 174.661 174.700 0.111 0.000 1.310 222 T CA 0.958 63.082 62.100 0.041 0.000 1.007 222 T CB 1.212 70.103 68.868 0.038 0.000 1.335 222 T HN 2.763 nan 8.240 nan 0.000 0.504 223 G N 0.079 108.929 108.800 0.084 0.000 2.592 223 G HA2 0.233 4.195 3.960 0.003 0.000 0.684 223 G HA3 0.233 4.195 3.960 0.003 0.000 0.684 223 G C 0.748 175.683 174.900 0.057 0.000 1.291 223 G CA 0.086 45.242 45.100 0.095 0.000 0.891 223 G HN 1.412 nan 8.290 nan 0.000 0.544 224 G N -1.060 107.754 108.800 0.023 0.000 2.394 224 G HA2 0.210 4.172 3.960 0.003 0.000 0.215 224 G HA3 0.210 4.172 3.960 0.003 0.000 0.215 224 G C 1.253 176.008 174.900 -0.242 0.000 1.165 224 G CA 1.370 46.370 45.100 -0.167 0.000 0.784 224 G HN 0.578 nan 8.290 nan 0.000 0.535 225 F N 1.413 121.424 119.950 0.103 0.000 2.663 225 F HA 0.462 5.027 4.527 0.063 0.000 0.299 225 F C 2.260 178.030 175.800 -0.051 0.000 1.143 225 F CA -0.067 57.977 58.000 0.073 0.000 1.387 225 F CB 0.436 39.549 39.000 0.187 0.000 1.019 225 F HN 0.205 nan 8.300 nan 0.000 0.523 226 A N -0.813 122.044 122.820 0.060 0.000 1.930 226 A HA -0.084 4.238 4.320 0.003 0.000 0.215 226 A C 2.251 179.816 177.584 -0.031 0.000 1.176 226 A CA 1.335 53.327 52.037 -0.076 0.000 0.632 226 A CB -0.557 18.485 19.000 0.071 0.000 0.819 226 A HN 0.211 nan 8.150 nan 0.000 0.445 227 S N -0.327 115.351 115.700 -0.037 0.000 2.650 227 S HA 0.186 4.657 4.470 0.003 0.000 0.219 227 S C 1.080 175.608 174.600 -0.119 0.000 0.960 227 S CA 0.134 58.318 58.200 -0.028 0.000 0.925 227 S CB -0.300 62.879 63.200 -0.035 0.000 0.775 227 S HN 0.469 nan 8.310 nan 0.000 0.525 228 L N -0.089 120.960 121.223 -0.290 0.000 2.592 228 L HA 0.261 4.603 4.340 0.003 0.000 0.227 228 L C -0.051 176.317 176.870 -0.837 0.000 1.127 228 L CA 0.495 55.010 54.840 -0.542 0.000 0.884 228 L CB 0.070 41.725 42.059 -0.673 0.000 1.065 228 L HN 0.289 nan 8.230 nan 0.000 0.457 229 F N -2.587 117.300 119.950 -0.104 0.000 2.815 229 F HA 0.189 4.708 4.527 -0.013 0.000 0.323 229 F C 1.174 176.847 175.800 -0.211 0.000 1.151 229 F CA -0.471 57.428 58.000 -0.168 0.000 1.191 229 F CB 0.092 38.936 39.000 -0.260 0.000 1.069 229 F HN -0.139 nan 8.300 nan 0.000 0.514 230 D N 0.711 121.108 120.400 -0.004 0.000 2.349 230 D HA -0.036 4.605 4.640 0.003 0.000 0.224 230 D C 1.997 178.256 176.300 -0.070 0.000 1.029 230 D CA 0.716 54.690 54.000 -0.043 0.000 0.879 230 D CB 0.274 41.104 40.800 0.049 0.000 0.906 230 D HN 0.160 nan 8.370 nan 0.000 0.528 231 K N -0.429 119.942 120.400 -0.049 0.000 2.400 231 K HA 0.043 4.365 4.320 0.003 0.000 0.194 231 K C 0.840 177.422 176.600 -0.031 0.000 1.033 231 K CA 0.331 56.602 56.287 -0.026 0.000 1.021 231 K CB 0.575 33.076 32.500 0.001 0.000 0.808 231 K HN 0.158 nan 8.250 nan 0.000 0.505 232 Q N -2.503 117.258 119.800 -0.065 0.000 3.348 232 Q HA 0.288 4.629 4.340 0.003 0.000 0.330 232 Q C 0.851 176.802 176.000 -0.082 0.000 0.928 232 Q CA -0.134 55.645 55.803 -0.040 0.000 0.823 232 Q CB 0.751 29.494 28.738 0.008 0.000 1.774 232 Q HN 0.108 nan 8.270 nan 0.000 0.433 233 G N 0.945 109.712 108.800 -0.056 0.000 3.898 233 G HA2 -0.343 3.618 3.960 0.003 0.000 0.267 233 G HA3 -0.343 3.618 3.960 0.003 0.000 0.267 233 G C 0.738 175.562 174.900 -0.126 0.000 0.909 233 G CA 2.253 47.310 45.100 -0.071 0.000 0.790 233 G HN 0.365 nan 8.290 nan 0.000 1.411 234 L N -2.061 119.024 121.223 -0.231 0.000 2.860 234 L HA 0.415 4.756 4.340 0.003 0.000 0.251 234 L C 0.109 176.919 176.870 -0.100 0.000 1.041 234 L CA 0.450 55.185 54.840 -0.175 0.000 0.985 234 L CB 0.427 42.364 42.059 -0.203 0.000 1.656 234 L HN 0.655 nan 8.230 nan 0.000 0.526 235 Y N -4.004 116.304 120.300 0.014 0.000 2.615 235 Y HA 0.533 5.082 4.550 -0.001 0.000 0.341 235 Y C 0.183 176.036 175.900 -0.078 0.000 1.089 235 Y CA -1.070 57.022 58.100 -0.013 0.000 1.049 235 Y CB 0.393 38.880 38.460 0.044 0.000 1.296 235 Y HN -0.191 nan 8.280 nan 0.000 0.470 236 D N -0.576 119.891 120.400 0.112 0.000 2.202 236 D HA -0.023 4.619 4.640 0.003 0.000 0.214 236 D C -0.194 175.887 176.300 -0.365 0.000 0.967 236 D CA 1.380 55.245 54.000 -0.225 0.000 0.871 236 D CB 0.155 40.723 40.800 -0.387 0.000 1.020 236 D HN 0.550 nan 8.370 nan 0.000 0.474 237 H N 0.073 119.186 119.070 0.072 0.000 2.609 237 H HA 0.354 4.912 4.556 0.002 0.000 0.344 237 H C -0.518 174.818 175.328 0.012 0.000 1.040 237 H CA -0.519 55.564 56.048 0.058 0.000 1.216 237 H CB 2.244 32.004 29.762 -0.004 0.000 1.529 237 H HN -0.043 nan 8.280 nan 0.000 0.519 238 L N 4.164 125.476 121.223 0.149 0.000 2.268 238 L HA 0.189 4.531 4.340 0.003 0.000 0.289 238 L C -0.540 176.386 176.870 0.093 0.000 1.064 238 L CA -0.679 54.177 54.840 0.027 0.000 0.824 238 L CB 0.207 42.312 42.059 0.075 0.000 1.202 238 L HN 0.347 nan 8.230 nan 0.000 0.433 239 V N 6.594 126.556 119.914 0.080 0.000 2.257 239 V HA 0.257 4.378 4.120 0.003 0.000 0.269 239 V C -1.452 174.690 176.094 0.081 0.000 1.040 239 V CA -0.979 61.387 62.300 0.110 0.000 0.813 239 V CB 0.792 32.710 31.823 0.159 0.000 1.065 239 V HN 0.647 nan 8.190 nan 0.000 0.457 240 P HA -0.010 nan 4.420 nan 0.000 0.233 240 P C 0.371 177.733 177.300 0.104 0.000 1.167 240 P CA 0.911 64.048 63.100 0.061 0.000 0.770 240 P CB 0.504 32.227 31.700 0.037 0.000 0.837 241 D N -0.880 119.591 120.400 0.119 0.000 2.440 241 D HA 0.063 4.705 4.640 0.003 0.000 0.216 241 D C 1.574 177.966 176.300 0.152 0.000 1.150 241 D CA -0.322 53.772 54.000 0.157 0.000 0.832 241 D CB 0.184 41.057 40.800 0.122 0.000 0.992 241 D HN 0.011 nan 8.370 nan 0.000 0.502 242 L N 1.158 122.456 121.223 0.125 0.000 2.189 242 L HA -0.156 4.186 4.340 0.003 0.000 0.214 242 L C 2.058 178.981 176.870 0.088 0.000 1.097 242 L CA 1.334 56.237 54.840 0.105 0.000 0.764 242 L CB -0.409 41.709 42.059 0.098 0.000 0.900 242 L HN -0.044 nan 8.230 nan 0.000 0.436 243 V N -1.111 118.868 119.914 0.107 0.000 2.346 243 V HA -0.191 3.931 4.120 0.003 0.000 0.244 243 V C 2.246 178.373 176.094 0.055 0.000 1.037 243 V CA 1.689 64.041 62.300 0.086 0.000 1.029 243 V CB -0.013 31.883 31.823 0.122 0.000 0.663 243 V HN 0.437 nan 8.190 nan 0.000 0.454 244 L N -0.411 120.862 121.223 0.082 0.000 2.217 244 L HA -0.136 4.206 4.340 0.003 0.000 0.211 244 L C 2.660 179.536 176.870 0.010 0.000 1.107 244 L CA 1.334 56.213 54.840 0.065 0.000 0.783 244 L CB -0.612 41.518 42.059 0.118 0.000 0.919 244 L HN 0.393 nan 8.230 nan 0.000 0.442 245 Q N 0.196 120.044 119.800 0.079 0.000 2.030 245 Q HA -0.163 4.179 4.340 0.003 0.000 0.204 245 Q C 2.258 178.128 176.000 -0.216 0.000 0.986 245 Q CA 1.689 57.450 55.803 -0.070 0.000 0.843 245 Q CB -0.417 28.345 28.738 0.040 0.000 0.904 245 Q HN 0.586 nan 8.270 nan 0.000 0.420 246 G N 0.025 108.756 108.800 -0.115 0.000 2.598 246 G HA2 -0.104 3.857 3.960 0.003 0.000 0.215 246 G HA3 -0.104 3.857 3.960 0.003 0.000 0.215 246 G C 1.269 176.102 174.900 -0.112 0.000 1.131 246 G CA 0.168 45.199 45.100 -0.117 0.000 0.785 246 G HN 0.191 nan 8.290 nan 0.000 0.539 247 I N -0.167 120.334 120.570 -0.115 0.000 2.233 247 I HA -0.052 4.120 4.170 0.003 0.000 0.243 247 I C 2.741 178.762 176.117 -0.161 0.000 1.093 247 I CA 0.761 62.022 61.300 -0.064 0.000 1.380 247 I CB -0.205 37.772 38.000 -0.039 0.000 1.067 247 I HN 0.078 nan 8.210 nan 0.000 0.413 248 R N 1.084 121.381 120.500 -0.338 0.000 2.091 248 R HA -0.188 4.153 4.340 0.003 0.000 0.238 248 R C 2.196 178.270 176.300 -0.377 0.000 1.136 248 R CA 1.590 57.425 56.100 -0.442 0.000 0.959 248 R CB -0.128 29.710 30.300 -0.770 0.000 0.856 248 R HN 0.200 nan 8.270 nan 0.000 0.437 249 L N 0.490 121.502 121.223 -0.352 0.000 2.275 249 L HA -0.000 4.341 4.340 0.003 0.000 0.215 249 L C 2.297 179.016 176.870 -0.252 0.000 1.119 249 L CA 1.698 56.342 54.840 -0.326 0.000 0.790 249 L CB -0.839 41.001 42.059 -0.365 0.000 0.919 249 L HN 0.290 nan 8.230 nan 0.000 0.443 250 A N -1.165 121.523 122.820 -0.221 0.000 1.984 250 A HA 0.168 4.490 4.320 0.003 0.000 0.214 250 A C 2.436 179.664 177.584 -0.593 0.000 1.173 250 A CA 0.966 52.884 52.037 -0.199 0.000 0.673 250 A CB -0.417 18.616 19.000 0.055 0.000 0.830 250 A HN 0.298 nan 8.150 nan 0.000 0.453 251 A N -0.305 122.075 122.820 -0.734 0.000 1.969 251 A HA -0.035 4.286 4.320 0.003 0.000 0.218 251 A C 2.135 179.362 177.584 -0.596 0.000 1.169 251 A CA 1.616 53.036 52.037 -1.028 0.000 0.635 251 A CB -0.495 18.149 19.000 -0.594 0.000 0.810 251 A HN 0.501 nan 8.150 nan 0.000 0.445 252 M N -1.358 118.004 119.600 -0.398 0.000 2.349 252 M HA 0.070 4.551 4.480 0.003 0.000 0.266 252 M C 2.052 178.221 176.300 -0.219 0.000 1.076 252 M CA 0.950 56.091 55.300 -0.265 0.000 1.126 252 M CB -0.237 32.232 32.600 -0.218 0.000 1.392 252 M HN 0.353 nan 8.290 nan 0.000 0.440 253 M N -0.218 119.240 119.600 -0.236 0.000 2.476 253 M HA -0.084 4.398 4.480 0.003 0.000 0.262 253 M C 0.359 176.569 176.300 -0.150 0.000 1.079 253 M CA 0.928 56.134 55.300 -0.156 0.000 1.104 253 M CB -0.023 32.505 32.600 -0.120 0.000 1.409 253 M HN 0.224 nan 8.290 nan 0.000 0.467 254 N N -0.344 118.209 118.700 -0.246 0.000 2.365 254 N HA 0.120 4.862 4.740 0.003 0.000 0.257 254 N C -0.178 175.231 175.510 -0.168 0.000 1.287 254 N CA 0.107 53.048 53.050 -0.182 0.000 0.882 254 N CB 1.201 39.585 38.487 -0.172 0.000 1.250 254 N HN 0.072 nan 8.380 nan 0.000 0.507 255 T N 0.000 114.459 114.554 -0.158 0.000 3.816 255 T HA 0.000 4.352 4.350 0.003 0.000 0.228 255 T CA 0.000 62.032 62.100 -0.113 0.000 1.349 255 T CB 0.000 68.789 68.868 -0.131 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658