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 1kru_1_C DATA FIRST_RESID 2 DATA SEQUENCE NMPMTERIRA GKLFTDMCEG LPEKRLRGKT LMYEFNHSHP SEVEKRESLI DATA SEQUENCE KEMFATVGEN AWVEPPVYFS YGSNIHIGRN FYANFNLTIV DDYTVTIGDN DATA SEQUENCE VLIAPNVTLS VTGHPVHHEL RKNGEMYSFP ITIGNNVWIG SHVVINPGVT DATA SEQUENCE IGDNSVIGAG SIVTKDIPPN VVAAGVPCRV IREINDRDKH YYFKDYKVES DATA SEQUENCE S 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.517 175.510 0.012 0.000 1.280 2 N CA 0.000 53.062 53.050 0.019 0.000 0.885 2 N CB 0.000 38.504 38.487 0.028 0.000 1.341 3 M N 1.773 121.378 119.600 0.008 0.000 2.226 3 M HA 0.348 4.830 4.480 0.003 0.000 0.324 3 M C -2.319 173.975 176.300 -0.010 0.000 1.112 3 M CA -0.996 54.302 55.300 -0.004 0.000 1.176 3 M CB 0.284 32.877 32.600 -0.011 0.000 1.430 3 M HN 0.263 nan 8.290 nan 0.000 0.462 4 P HA -0.096 nan 4.420 nan 0.000 0.261 4 P C 0.487 177.758 177.300 -0.048 0.000 1.173 4 P CA 0.136 63.220 63.100 -0.027 0.000 0.760 4 P CB 0.232 31.912 31.700 -0.033 0.000 0.783 5 M N 2.852 122.430 119.600 -0.037 0.000 2.108 5 M HA -0.158 4.324 4.480 0.003 0.000 0.257 5 M C 2.073 178.242 176.300 -0.217 0.000 1.071 5 M CA 2.650 57.910 55.300 -0.066 0.000 1.093 5 M CB -2.301 30.301 32.600 0.003 0.000 1.345 5 M HN 0.482 nan 8.290 nan 0.000 0.403 6 T N -2.480 111.958 114.554 -0.193 0.000 2.833 6 T HA -0.158 4.194 4.350 0.003 0.000 0.269 6 T C 1.788 176.332 174.700 -0.259 0.000 1.054 6 T CA 1.650 63.595 62.100 -0.258 0.000 1.135 6 T CB -0.336 68.437 68.868 -0.158 0.000 0.869 6 T HN 0.475 nan 8.240 nan 0.000 0.466 7 E N 0.765 120.862 120.200 -0.171 0.000 2.153 7 E HA -0.107 4.245 4.350 0.003 0.000 0.194 7 E C 2.585 179.080 176.600 -0.176 0.000 0.988 7 E CA 0.806 57.122 56.400 -0.140 0.000 0.811 7 E CB 0.031 29.681 29.700 -0.083 0.000 0.746 7 E HN 0.583 nan 8.360 nan 0.000 0.466 8 R N -0.079 120.303 120.500 -0.196 0.000 2.115 8 R HA -0.045 4.297 4.340 0.003 0.000 0.226 8 R C 2.372 178.475 176.300 -0.329 0.000 1.100 8 R CA 0.925 56.918 56.100 -0.179 0.000 0.980 8 R CB -0.279 29.976 30.300 -0.075 0.000 0.875 8 R HN 0.239 nan 8.270 nan 0.000 0.445 9 I N 0.852 121.067 120.570 -0.592 0.000 2.179 9 I HA -0.250 3.922 4.170 0.003 0.000 0.242 9 I C 2.275 177.856 176.117 -0.893 0.000 1.088 9 I CA 1.401 62.167 61.300 -0.890 0.000 1.357 9 I CB -0.196 37.137 38.000 -1.111 0.000 1.051 9 I HN 0.011 nan 8.210 nan 0.000 0.409 10 R N 0.596 120.688 120.500 -0.681 0.000 2.193 10 R HA -0.044 4.298 4.340 0.003 0.000 0.229 10 R C 2.100 178.273 176.300 -0.212 0.000 1.110 10 R CA 1.260 57.103 56.100 -0.428 0.000 0.988 10 R CB -0.318 29.896 30.300 -0.144 0.000 0.871 10 R HN 0.396 nan 8.270 nan 0.000 0.458 11 A N -0.990 121.704 122.820 -0.211 0.000 2.147 11 A HA 0.317 4.639 4.320 0.003 0.000 0.211 11 A C 1.342 178.883 177.584 -0.071 0.000 1.160 11 A CA 0.617 52.598 52.037 -0.094 0.000 0.781 11 A CB 0.068 19.028 19.000 -0.067 0.000 0.842 11 A HN 0.339 nan 8.150 nan 0.000 0.475 12 G N -0.532 108.139 108.800 -0.215 0.000 2.132 12 G HA2 -0.214 3.747 3.960 0.003 0.000 0.228 12 G HA3 -0.214 3.747 3.960 0.003 0.000 0.228 12 G C 0.045 174.899 174.900 -0.077 0.000 1.000 12 G CA 0.444 45.361 45.100 -0.306 0.000 0.693 12 G HN 0.550 nan 8.290 nan 0.000 0.515 13 K N -0.472 119.903 120.400 -0.041 0.000 2.095 13 K HA 0.687 5.009 4.320 0.003 0.000 0.252 13 K C 1.052 177.747 176.600 0.158 0.000 0.977 13 K CA -0.885 55.434 56.287 0.054 0.000 0.900 13 K CB 1.117 33.635 32.500 0.030 0.000 1.060 13 K HN 0.158 nan 8.250 nan 0.000 0.449 14 L N 3.242 124.561 121.223 0.160 0.000 2.483 14 L HA 0.208 4.550 4.340 0.003 0.000 0.276 14 L C -0.044 176.972 176.870 0.243 0.000 1.213 14 L CA 0.301 55.246 54.840 0.176 0.000 0.843 14 L CB -0.148 41.978 42.059 0.111 0.000 1.107 14 L HN 0.627 nan 8.230 nan 0.000 0.487 15 F N -0.594 119.368 119.950 0.021 0.000 3.052 15 F HA 0.746 5.275 4.527 0.003 0.000 0.323 15 F C -0.854 174.961 175.800 0.025 0.000 1.178 15 F CA -0.893 57.109 58.000 0.004 0.000 0.892 15 F CB 1.486 40.466 39.000 -0.034 0.000 1.416 15 F HN 0.399 nan 8.300 nan 0.000 0.488 16 T N -1.404 113.259 114.554 0.182 0.000 2.865 16 T HA 0.531 4.883 4.350 0.003 0.000 0.294 16 T C -1.514 173.388 174.700 0.336 0.000 1.119 16 T CA -0.361 61.770 62.100 0.053 0.000 1.007 16 T CB 1.936 70.833 68.868 0.047 0.000 1.225 16 T HN 0.846 nan 8.240 nan 0.000 0.515 17 D N 0.211 120.752 120.400 0.236 0.000 2.957 17 D HA 0.194 4.836 4.640 0.003 0.000 0.352 17 D C 0.073 176.476 176.300 0.171 0.000 1.352 17 D CA -0.616 53.553 54.000 0.282 0.000 0.831 17 D CB 0.106 41.143 40.800 0.395 0.000 1.147 17 D HN 0.272 nan 8.370 nan 0.000 0.467 18 M N 1.058 120.730 119.600 0.119 0.000 2.756 18 M HA 0.256 4.738 4.480 0.003 0.000 0.320 18 M C -0.124 176.218 176.300 0.070 0.000 1.245 18 M CA -0.357 54.990 55.300 0.080 0.000 0.972 18 M CB -0.515 32.117 32.600 0.053 0.000 1.327 18 M HN 0.474 nan 8.290 nan 0.000 0.505 19 C N -2.740 116.610 119.300 0.083 0.000 3.293 19 C HA 0.538 5.000 4.460 0.003 0.000 0.362 19 C C 0.505 175.530 174.990 0.059 0.000 1.539 19 C CA -0.700 58.355 59.018 0.061 0.000 1.201 19 C CB 1.453 29.224 27.740 0.052 0.000 1.770 19 C HN 0.707 nan 8.230 nan 0.000 0.440 20 E N 0.039 120.263 120.200 0.039 0.000 2.805 20 E HA -0.208 4.144 4.350 0.003 0.000 0.266 20 E C 1.122 177.745 176.600 0.038 0.000 1.092 20 E CA 1.334 57.751 56.400 0.028 0.000 0.781 20 E CB -2.137 27.571 29.700 0.013 0.000 1.379 20 E HN 2.501 nan 8.360 nan 0.000 0.433 21 G N -0.185 108.645 108.800 0.050 0.000 2.143 21 G HA2 -0.361 3.601 3.960 0.003 0.000 0.249 21 G HA3 -0.361 3.601 3.960 0.003 0.000 0.249 21 G C 0.771 175.729 174.900 0.097 0.000 0.981 21 G CA 0.518 45.654 45.100 0.059 0.000 0.665 21 G HN 0.311 nan 8.290 nan 0.000 0.528 22 L N 0.083 121.381 121.223 0.124 0.000 2.027 22 L HA -0.012 4.330 4.340 0.003 0.000 0.206 22 L C 0.444 177.436 176.870 0.202 0.000 1.074 22 L CA 1.854 56.833 54.840 0.232 0.000 0.745 22 L CB -1.132 41.077 42.059 0.251 0.000 0.898 22 L HN 0.160 nan 8.230 nan 0.000 0.433 23 P HA -0.209 nan 4.420 nan 0.000 0.217 23 P C 1.078 178.393 177.300 0.025 0.000 1.148 23 P CA 1.374 64.502 63.100 0.047 0.000 0.828 23 P CB -0.100 31.623 31.700 0.039 0.000 0.783 24 E N -0.324 119.906 120.200 0.050 0.000 2.299 24 E HA -0.072 4.280 4.350 0.003 0.000 0.193 24 E C 1.739 178.373 176.600 0.057 0.000 0.998 24 E CA 0.653 57.077 56.400 0.039 0.000 0.851 24 E CB -0.451 29.272 29.700 0.038 0.000 0.795 24 E HN 0.282 nan 8.360 nan 0.000 0.492 25 K N 0.954 121.422 120.400 0.112 0.000 2.217 25 K HA 0.038 4.360 4.320 0.003 0.000 0.202 25 K C 2.250 178.924 176.600 0.124 0.000 1.051 25 K CA 0.470 56.863 56.287 0.176 0.000 0.952 25 K CB 0.192 32.885 32.500 0.321 0.000 0.736 25 K HN -0.013 nan 8.250 nan 0.000 0.453 26 R N 0.004 120.472 120.500 -0.054 0.000 2.119 26 R HA -0.059 4.283 4.340 0.003 0.000 0.222 26 R C 2.142 178.392 176.300 -0.083 0.000 1.088 26 R CA 0.613 56.557 56.100 -0.260 0.000 0.984 26 R CB -0.201 29.840 30.300 -0.432 0.000 0.884 26 R HN 0.115 nan 8.270 nan 0.000 0.447 27 L N 1.140 122.342 121.223 -0.037 0.000 2.072 27 L HA -0.051 4.291 4.340 0.003 0.000 0.205 27 L C 2.361 179.238 176.870 0.012 0.000 1.079 27 L CA 1.611 56.441 54.840 -0.017 0.000 0.752 27 L CB -0.369 41.681 42.059 -0.015 0.000 0.906 27 L HN -0.070 nan 8.230 nan 0.000 0.436 28 R N -0.837 119.681 120.500 0.031 0.000 2.120 28 R HA -0.122 4.220 4.340 0.003 0.000 0.234 28 R C 2.098 178.440 176.300 0.071 0.000 1.123 28 R CA 1.275 57.402 56.100 0.044 0.000 0.975 28 R CB -0.586 29.743 30.300 0.049 0.000 0.866 28 R HN 0.574 nan 8.270 nan 0.000 0.446 29 G N 0.724 109.583 108.800 0.097 0.000 2.404 29 G HA2 -0.208 3.754 3.960 0.003 0.000 0.214 29 G HA3 -0.208 3.754 3.960 0.003 0.000 0.214 29 G C 1.104 176.133 174.900 0.215 0.000 1.189 29 G CA 0.352 45.571 45.100 0.199 0.000 0.789 29 G HN 0.185 nan 8.290 nan 0.000 0.533 30 K N 0.435 120.890 120.400 0.092 0.000 2.280 30 K HA -0.051 4.271 4.320 0.003 0.000 0.202 30 K C 2.562 179.204 176.600 0.071 0.000 1.047 30 K CA 1.247 57.549 56.287 0.025 0.000 0.942 30 K CB -0.470 32.025 32.500 -0.008 0.000 0.739 30 K HN 0.257 nan 8.250 nan 0.000 0.457 31 T N 2.035 116.633 114.554 0.073 0.000 2.668 31 T HA -0.084 4.268 4.350 0.003 0.000 0.262 31 T C 1.825 176.616 174.700 0.153 0.000 1.045 31 T CA 0.724 62.878 62.100 0.090 0.000 1.152 31 T CB -0.108 68.788 68.868 0.047 0.000 0.864 31 T HN -0.031 nan 8.240 nan 0.000 0.419 32 L N 1.238 122.536 121.223 0.124 0.000 2.042 32 L HA -0.017 4.325 4.340 0.003 0.000 0.210 32 L C 2.437 179.394 176.870 0.145 0.000 1.076 32 L CA 1.652 56.562 54.840 0.117 0.000 0.749 32 L CB -1.146 40.956 42.059 0.072 0.000 0.893 32 L HN 0.382 nan 8.230 nan 0.000 0.432 33 M N -1.906 117.774 119.600 0.134 0.000 2.086 33 M HA -0.307 4.175 4.480 0.003 0.000 0.261 33 M C 2.466 178.818 176.300 0.086 0.000 1.067 33 M CA 1.947 57.254 55.300 0.012 0.000 1.116 33 M CB -0.569 31.794 32.600 -0.395 0.000 1.348 33 M HN 0.231 nan 8.290 nan 0.000 0.407 34 Y N 1.335 121.649 120.300 0.025 0.000 2.207 34 Y HA -0.250 4.302 4.550 0.003 0.000 0.287 34 Y C 1.964 177.969 175.900 0.174 0.000 1.156 34 Y CA 2.396 60.565 58.100 0.116 0.000 1.182 34 Y CB -0.350 38.149 38.460 0.065 0.000 0.979 34 Y HN 0.430 nan 8.280 nan 0.000 0.521 35 E N -0.826 119.452 120.200 0.130 0.000 2.106 35 E HA -0.210 4.142 4.350 0.003 0.000 0.192 35 E C 1.966 178.567 176.600 0.003 0.000 0.984 35 E CA 1.271 57.692 56.400 0.034 0.000 0.806 35 E CB -0.429 29.339 29.700 0.115 0.000 0.750 35 E HN 0.566 nan 8.360 nan 0.000 0.458 36 F N 2.034 121.934 119.950 -0.084 0.000 2.146 36 F HA -0.100 4.429 4.527 0.003 0.000 0.298 36 F C 1.675 177.371 175.800 -0.174 0.000 1.096 36 F CA 1.466 59.395 58.000 -0.119 0.000 1.275 36 F CB -0.117 38.810 39.000 -0.121 0.000 1.008 36 F HN -0.078 nan 8.300 nan 0.000 0.480 37 N N -1.551 117.066 118.700 -0.140 0.000 2.396 37 N HA -0.150 4.592 4.740 0.003 0.000 0.180 37 N C 1.115 176.335 175.510 -0.482 0.000 1.028 37 N CA 0.654 53.512 53.050 -0.319 0.000 0.893 37 N CB -0.152 38.161 38.487 -0.291 0.000 0.967 37 N HN 0.379 nan 8.380 nan 0.000 0.440 38 H N -0.221 118.627 119.070 -0.369 0.000 2.586 38 H HA 0.123 4.681 4.556 0.003 0.000 0.273 38 H C 0.611 175.789 175.328 -0.250 0.000 0.997 38 H CA 0.004 55.845 56.048 -0.346 0.000 1.177 38 H CB 0.383 29.826 29.762 -0.531 0.000 1.471 38 H HN 0.167 nan 8.280 nan 0.000 0.538 39 S N 0.558 116.142 115.700 -0.192 0.000 2.579 39 S HA -0.034 4.438 4.470 0.003 0.000 0.275 39 S C 0.202 174.734 174.600 -0.113 0.000 1.345 39 S CA -0.561 57.553 58.200 -0.143 0.000 1.031 39 S CB 1.326 64.394 63.200 -0.220 0.000 0.892 39 S HN 0.352 nan 8.310 nan 0.000 0.529 40 H N 3.000 122.007 119.070 -0.106 0.000 2.582 40 H HA 0.197 4.756 4.556 0.003 0.000 0.345 40 H C -1.555 173.732 175.328 -0.068 0.000 1.104 40 H CA -1.741 54.263 56.048 -0.073 0.000 1.390 40 H CB 1.319 31.058 29.762 -0.038 0.000 1.461 40 H HN 0.474 nan 8.280 nan 0.000 0.551 41 P HA -0.166 nan 4.420 nan 0.000 0.222 41 P C 1.175 178.529 177.300 0.091 0.000 1.142 41 P CA 1.278 64.322 63.100 -0.093 0.000 0.788 41 P CB 0.157 31.765 31.700 -0.154 0.000 0.767 42 S N -1.043 114.831 115.700 0.289 0.000 2.501 42 S HA 0.011 4.483 4.470 0.003 0.000 0.220 42 S C 1.083 175.771 174.600 0.146 0.000 0.997 42 S CA -0.050 58.298 58.200 0.248 0.000 0.919 42 S CB -0.759 62.612 63.200 0.286 0.000 0.778 42 S HN 0.175 nan 8.310 nan 0.000 0.523 43 E N 1.794 122.072 120.200 0.130 0.000 2.452 43 E HA 0.204 4.556 4.350 0.003 0.000 0.293 43 E C 0.701 177.347 176.600 0.076 0.000 1.535 43 E CA -0.278 56.166 56.400 0.074 0.000 1.816 43 E CB 0.221 29.950 29.700 0.049 0.000 1.494 43 E HN 0.256 nan 8.360 nan 0.000 0.464 44 V N 1.390 121.370 119.914 0.109 0.000 2.380 44 V HA -0.334 3.788 4.120 0.003 0.000 0.251 44 V C 1.732 177.914 176.094 0.146 0.000 1.063 44 V CA 2.116 64.511 62.300 0.159 0.000 1.055 44 V CB -0.302 31.615 31.823 0.156 0.000 0.657 44 V HN 0.428 nan 8.190 nan 0.000 0.455 45 E N 0.169 120.430 120.200 0.102 0.000 2.072 45 E HA -0.172 4.180 4.350 0.003 0.000 0.190 45 E C 2.157 178.808 176.600 0.085 0.000 0.982 45 E CA 0.995 57.449 56.400 0.090 0.000 0.803 45 E CB -0.360 29.378 29.700 0.064 0.000 0.755 45 E HN 0.542 nan 8.360 nan 0.000 0.453 46 K N 0.900 121.342 120.400 0.071 0.000 2.148 46 K HA -0.085 4.237 4.320 0.003 0.000 0.204 46 K C 2.093 178.749 176.600 0.093 0.000 1.050 46 K CA 0.965 57.291 56.287 0.064 0.000 0.942 46 K CB 0.100 32.625 32.500 0.042 0.000 0.724 46 K HN -0.024 nan 8.250 nan 0.000 0.446 47 R N 0.481 121.041 120.500 0.100 0.000 2.057 47 R HA -0.080 4.262 4.340 0.003 0.000 0.229 47 R C 2.240 178.679 176.300 0.232 0.000 1.136 47 R CA 1.610 57.813 56.100 0.171 0.000 0.952 47 R CB -0.174 30.158 30.300 0.053 0.000 0.848 47 R HN 0.291 nan 8.270 nan 0.000 0.430 48 E N 0.248 120.563 120.200 0.191 0.000 2.097 48 E HA -0.221 4.131 4.350 0.003 0.000 0.196 48 E C 1.975 178.647 176.600 0.119 0.000 1.000 48 E CA 1.806 58.313 56.400 0.178 0.000 0.804 48 E CB -0.088 29.717 29.700 0.174 0.000 0.740 48 E HN 0.244 nan 8.360 nan 0.000 0.454 49 S N 0.144 115.903 115.700 0.097 0.000 2.461 49 S HA -0.022 4.450 4.470 0.003 0.000 0.228 49 S C 1.950 176.574 174.600 0.039 0.000 1.005 49 S CA 0.235 58.472 58.200 0.062 0.000 0.942 49 S CB -0.013 63.219 63.200 0.054 0.000 0.776 49 S HN 0.188 nan 8.310 nan 0.000 0.514 50 L N 0.949 122.212 121.223 0.066 0.000 2.109 50 L HA 0.134 4.476 4.340 0.003 0.000 0.207 50 L C 2.462 179.261 176.870 -0.117 0.000 1.086 50 L CA 1.289 56.150 54.840 0.036 0.000 0.760 50 L CB -0.363 41.809 42.059 0.189 0.000 0.910 50 L HN 0.523 nan 8.230 nan 0.000 0.437 51 I N -1.469 119.017 120.570 -0.140 0.000 2.676 51 I HA -0.230 3.942 4.170 0.003 0.000 0.259 51 I C 2.106 178.119 176.117 -0.172 0.000 1.194 51 I CA 1.432 62.552 61.300 -0.300 0.000 1.473 51 I CB -0.081 37.839 38.000 -0.134 0.000 1.096 51 I HN 0.005 nan 8.210 nan 0.000 0.443 52 K N 0.698 121.060 120.400 -0.063 0.000 2.296 52 K HA -0.041 4.281 4.320 0.003 0.000 0.200 52 K C 1.978 178.535 176.600 -0.072 0.000 1.048 52 K CA 1.093 57.363 56.287 -0.028 0.000 0.966 52 K CB -0.001 32.504 32.500 0.008 0.000 0.754 52 K HN 0.472 nan 8.250 nan 0.000 0.466 53 E N -0.057 120.077 120.200 -0.110 0.000 2.075 53 E HA 0.005 4.357 4.350 0.003 0.000 0.190 53 E C 1.818 178.300 176.600 -0.197 0.000 0.969 53 E CA 0.529 56.864 56.400 -0.109 0.000 0.815 53 E CB 0.173 29.831 29.700 -0.070 0.000 0.776 53 E HN 0.171 nan 8.360 nan 0.000 0.457 54 M N 0.031 119.418 119.600 -0.355 0.000 2.073 54 M HA -0.133 4.349 4.480 0.003 0.000 0.258 54 M C 0.284 176.171 176.300 -0.688 0.000 1.070 54 M CA 1.463 56.396 55.300 -0.611 0.000 1.103 54 M CB -0.277 31.699 32.600 -1.040 0.000 1.321 54 M HN -0.047 nan 8.290 nan 0.000 0.405 55 F N -1.289 118.478 119.950 -0.305 0.000 2.377 55 F HA 0.369 4.898 4.527 0.003 0.000 0.328 55 F C 1.293 176.914 175.800 -0.298 0.000 1.094 55 F CA -0.845 56.942 58.000 -0.355 0.000 1.093 55 F CB 0.615 39.407 39.000 -0.347 0.000 1.214 55 F HN 0.028 nan 8.300 nan 0.000 0.518 56 A N 1.243 123.958 122.820 -0.175 0.000 1.851 56 A HA -0.040 4.282 4.320 0.003 0.000 0.216 56 A C 0.783 178.266 177.584 -0.170 0.000 1.195 56 A CA 1.573 53.447 52.037 -0.272 0.000 0.622 56 A CB -0.665 17.950 19.000 -0.642 0.000 0.831 56 A HN 0.683 nan 8.150 nan 0.000 0.444 57 T N -0.966 113.476 114.554 -0.187 0.000 2.921 57 T HA 0.569 4.921 4.350 0.003 0.000 0.297 57 T C -1.165 173.509 174.700 -0.044 0.000 1.013 57 T CA -0.395 61.683 62.100 -0.036 0.000 0.990 57 T CB 1.924 70.849 68.868 0.095 0.000 1.023 57 T HN 0.164 nan 8.240 nan 0.000 0.447 58 V N 1.888 121.800 119.914 -0.004 0.000 2.638 58 V HA 0.760 4.882 4.120 0.003 0.000 0.306 58 V C 0.711 176.817 176.094 0.021 0.000 1.052 58 V CA -0.917 61.384 62.300 0.001 0.000 0.885 58 V CB 1.968 33.835 31.823 0.073 0.000 0.999 58 V HN 1.058 nan 8.190 nan 0.000 0.424 59 G N 2.452 111.262 108.800 0.017 0.000 2.562 59 G HA2 0.462 4.424 3.960 0.003 0.000 0.275 59 G HA3 0.462 4.424 3.960 0.003 0.000 0.275 59 G C -0.026 174.917 174.900 0.072 0.000 1.196 59 G CA -0.313 44.811 45.100 0.040 0.000 0.908 59 G HN 0.820 nan 8.290 nan 0.000 0.524 60 E N 0.140 120.380 120.200 0.067 0.000 2.398 60 E HA -0.011 4.341 4.350 0.003 0.000 0.263 60 E C 0.047 176.708 176.600 0.101 0.000 1.046 60 E CA -0.256 56.191 56.400 0.078 0.000 0.908 60 E CB 0.454 30.189 29.700 0.058 0.000 0.963 60 E HN 0.553 nan 8.360 nan 0.000 0.431 61 N N -0.092 118.679 118.700 0.117 0.000 2.815 61 N HA -0.149 4.593 4.740 0.003 0.000 0.248 61 N C -1.159 174.473 175.510 0.203 0.000 1.110 61 N CA 0.861 53.992 53.050 0.136 0.000 0.699 61 N CB -1.167 37.379 38.487 0.097 0.000 1.040 61 N HN 0.702 nan 8.380 nan 0.000 0.555 62 A N 0.198 123.163 122.820 0.243 0.000 2.304 62 A HA 0.635 4.957 4.320 0.003 0.000 0.301 62 A C -0.379 177.449 177.584 0.407 0.000 1.132 62 A CA -0.304 51.929 52.037 0.327 0.000 0.819 62 A CB 0.983 20.166 19.000 0.306 0.000 1.094 62 A HN 0.390 nan 8.150 nan 0.000 0.492 63 W N 2.095 123.452 121.300 0.096 0.000 3.129 63 W HA 0.549 5.211 4.660 0.003 0.000 0.333 63 W C -2.452 173.973 176.519 -0.157 0.000 1.141 63 W CA -0.482 56.863 57.345 0.000 0.000 1.224 63 W CB 2.003 31.465 29.460 0.002 0.000 1.393 63 W HN 0.510 nan 8.180 nan 0.000 0.499 64 V N 4.263 123.695 119.914 -0.804 0.000 2.488 64 V HA 0.063 4.185 4.120 0.003 0.000 0.293 64 V C -0.372 175.247 176.094 -0.791 0.000 1.027 64 V CA -0.610 61.327 62.300 -0.605 0.000 0.862 64 V CB 1.562 33.268 31.823 -0.195 0.000 1.008 64 V HN 0.527 nan 8.190 nan 0.000 0.428 65 E N 7.348 127.117 120.200 -0.718 0.000 2.257 65 E HA 0.358 4.710 4.350 0.003 0.000 0.278 65 E C -2.525 173.970 176.600 -0.174 0.000 1.049 65 E CA -1.669 54.447 56.400 -0.474 0.000 0.876 65 E CB 1.085 30.470 29.700 -0.524 0.000 1.035 65 E HN 0.386 nan 8.360 nan 0.000 0.419 66 P HA 0.159 nan 4.420 nan 0.000 0.272 66 P C -2.555 174.792 177.300 0.079 0.000 1.223 66 P CA -1.220 61.858 63.100 -0.036 0.000 0.784 66 P CB 0.225 31.730 31.700 -0.325 0.000 0.923 67 P HA 0.224 nan 4.420 nan 0.000 0.284 67 P C -1.175 175.978 177.300 -0.245 0.000 1.258 67 P CA -0.301 62.689 63.100 -0.184 0.000 0.824 67 P CB 0.885 32.408 31.700 -0.296 0.000 1.038 68 V N 1.776 121.460 119.914 -0.382 0.000 2.769 68 V HA 0.504 4.626 4.120 0.003 0.000 0.312 68 V C -0.768 174.931 176.094 -0.658 0.000 1.061 68 V CA -0.614 61.526 62.300 -0.266 0.000 0.931 68 V CB 1.352 33.184 31.823 0.014 0.000 1.010 68 V HN 0.455 nan 8.190 nan 0.000 0.433 69 Y N 3.553 123.848 120.300 -0.008 0.000 2.442 69 Y HA 0.828 5.380 4.550 0.003 0.000 0.344 69 Y C -0.372 175.515 175.900 -0.022 0.000 0.976 69 Y CA -0.801 57.202 58.100 -0.162 0.000 1.040 69 Y CB 2.223 40.647 38.460 -0.060 0.000 1.228 69 Y HN 0.742 nan 8.280 nan 0.000 0.451 70 F N -2.370 117.713 119.950 0.223 0.000 2.713 70 F HA 0.582 5.110 4.527 0.003 0.000 0.311 70 F C 0.028 175.905 175.800 0.127 0.000 1.141 70 F CA -1.082 57.023 58.000 0.176 0.000 0.939 70 F CB 1.110 40.224 39.000 0.190 0.000 1.325 70 F HN 0.239 nan 8.300 nan 0.000 0.453 71 S N -0.860 115.094 115.700 0.423 0.000 2.356 71 S HA 0.163 4.635 4.470 0.003 0.000 0.219 71 S C -0.755 173.896 174.600 0.085 0.000 1.036 71 S CA 0.946 59.266 58.200 0.200 0.000 0.965 71 S CB -0.211 63.145 63.200 0.260 0.000 0.864 71 S HN 0.495 nan 8.310 nan 0.000 0.471 72 Y N -0.858 119.615 120.300 0.288 0.000 2.512 72 Y HA 0.602 5.154 4.550 0.003 0.000 0.348 72 Y C 1.094 177.011 175.900 0.029 0.000 0.990 72 Y CA -1.019 57.190 58.100 0.181 0.000 1.033 72 Y CB 0.930 39.443 38.460 0.087 0.000 1.259 72 Y HN 0.063 nan 8.280 nan 0.000 0.461 73 G N 0.131 108.915 108.800 -0.027 0.000 2.408 73 G HA2 -0.182 3.780 3.960 0.003 0.000 0.213 73 G HA3 -0.182 3.780 3.960 0.003 0.000 0.213 73 G C 1.533 176.289 174.900 -0.240 0.000 1.177 73 G CA 0.767 45.502 45.100 -0.607 0.000 0.802 73 G HN 0.678 nan 8.290 nan 0.000 0.533 74 S N 1.264 116.898 115.700 -0.111 0.000 2.462 74 S HA -0.206 4.266 4.470 0.003 0.000 0.251 74 S C 1.715 176.217 174.600 -0.164 0.000 1.018 74 S CA 1.594 59.728 58.200 -0.110 0.000 0.988 74 S CB -0.357 62.820 63.200 -0.039 0.000 0.766 74 S HN 0.315 nan 8.310 nan 0.000 0.504 75 N N 0.800 119.423 118.700 -0.129 0.000 2.280 75 N HA 0.357 5.099 4.740 0.003 0.000 0.192 75 N C -0.279 175.116 175.510 -0.190 0.000 1.109 75 N CA 0.155 53.122 53.050 -0.138 0.000 0.855 75 N CB 0.085 38.525 38.487 -0.078 0.000 0.974 75 N HN 0.552 nan 8.380 nan 0.000 0.482 76 I N 0.752 121.153 120.570 -0.282 0.000 2.336 76 I HA 0.194 4.366 4.170 0.003 0.000 0.292 76 I C -0.526 175.283 176.117 -0.513 0.000 0.991 76 I CA -0.636 60.470 61.300 -0.323 0.000 1.227 76 I CB 0.871 38.648 38.000 -0.372 0.000 1.366 76 I HN -0.075 nan 8.210 nan 0.000 0.466 77 H N 6.116 125.037 119.070 -0.248 0.000 2.489 77 H HA 0.687 5.245 4.556 0.003 0.000 0.343 77 H C -0.774 174.367 175.328 -0.312 0.000 1.086 77 H CA -0.456 55.458 56.048 -0.224 0.000 1.198 77 H CB 1.681 31.345 29.762 -0.163 0.000 1.490 77 H HN 0.397 nan 8.280 nan 0.000 0.504 78 I N 1.469 121.896 120.570 -0.238 0.000 2.647 78 I HA 0.435 4.607 4.170 0.003 0.000 0.295 78 I C 0.957 176.966 176.117 -0.181 0.000 1.078 78 I CA -0.857 60.226 61.300 -0.362 0.000 1.048 78 I CB 2.374 39.956 38.000 -0.696 0.000 1.239 78 I HN 0.719 nan 8.210 nan 0.000 0.421 79 G N 4.260 112.979 108.800 -0.135 0.000 2.624 79 G HA2 0.393 4.355 3.960 0.003 0.000 0.217 79 G HA3 0.393 4.355 3.960 0.003 0.000 0.217 79 G C 0.033 174.947 174.900 0.023 0.000 1.506 79 G CA -0.523 44.556 45.100 -0.034 0.000 1.072 79 G HN 0.511 nan 8.290 nan 0.000 0.568 80 R N -0.402 120.130 120.500 0.054 0.000 2.577 80 R HA 0.175 4.517 4.340 0.003 0.000 0.269 80 R C 0.037 176.417 176.300 0.134 0.000 1.084 80 R CA 0.091 56.241 56.100 0.083 0.000 1.163 80 R CB 0.195 30.530 30.300 0.059 0.000 1.100 80 R HN 0.673 nan 8.270 nan 0.000 0.547 81 N N 0.465 119.248 118.700 0.140 0.000 2.689 81 N HA -0.275 4.467 4.740 0.003 0.000 0.263 81 N C -0.985 174.670 175.510 0.242 0.000 0.987 81 N CA 0.205 53.350 53.050 0.159 0.000 0.782 81 N CB -1.000 37.544 38.487 0.096 0.000 0.903 81 N HN 0.306 nan 8.380 nan 0.000 0.547 82 F N 1.488 121.503 119.950 0.109 0.000 2.384 82 F HA 0.523 5.052 4.527 0.003 0.000 0.338 82 F C -0.129 175.795 175.800 0.206 0.000 1.103 82 F CA -1.066 57.000 58.000 0.111 0.000 1.157 82 F CB 0.590 39.612 39.000 0.037 0.000 1.167 82 F HN 0.179 nan 8.300 nan 0.000 0.529 83 Y N 4.836 124.746 120.300 -0.651 0.000 2.315 83 Y HA 0.653 5.205 4.550 0.003 0.000 0.324 83 Y C -1.490 173.994 175.900 -0.693 0.000 1.062 83 Y CA -0.809 56.991 58.100 -0.501 0.000 1.159 83 Y CB 1.033 39.396 38.460 -0.163 0.000 1.145 83 Y HN 0.851 nan 8.280 nan 0.000 0.442 84 A N 5.780 127.895 122.820 -1.176 0.000 2.330 84 A HA 0.512 4.834 4.320 0.003 0.000 0.313 84 A C -0.793 176.388 177.584 -0.672 0.000 1.124 84 A CA -0.816 50.794 52.037 -0.712 0.000 0.774 84 A CB 0.888 19.594 19.000 -0.490 0.000 1.198 84 A HN 0.792 nan 8.150 nan 0.000 0.465 85 N N 0.645 119.135 118.700 -0.350 0.000 2.385 85 N HA 0.416 5.158 4.740 0.003 0.000 0.291 85 N C -0.136 175.236 175.510 -0.230 0.000 1.298 85 N CA -0.368 52.485 53.050 -0.329 0.000 0.955 85 N CB -0.091 38.375 38.487 -0.036 0.000 1.096 85 N HN 0.533 nan 8.380 nan 0.000 0.543 86 F N 1.246 121.215 119.950 0.032 0.000 2.595 86 F HA -0.005 4.524 4.527 0.003 0.000 0.359 86 F C 1.368 177.203 175.800 0.058 0.000 1.147 86 F CA -0.040 57.980 58.000 0.034 0.000 1.341 86 F CB -0.030 39.003 39.000 0.055 0.000 1.104 86 F HN 0.385 nan 8.300 nan 0.000 0.603 87 N N 1.627 120.499 118.700 0.287 0.000 2.669 87 N HA -0.236 4.506 4.740 0.003 0.000 0.266 87 N C -0.945 174.699 175.510 0.223 0.000 1.024 87 N CA 0.120 53.329 53.050 0.265 0.000 0.766 87 N CB -0.919 37.720 38.487 0.253 0.000 0.898 87 N HN 0.374 nan 8.380 nan 0.000 0.548 88 L N 0.316 121.644 121.223 0.175 0.000 2.350 88 L HA 0.438 4.780 4.340 0.003 0.000 0.275 88 L C 0.203 177.210 176.870 0.228 0.000 1.099 88 L CA 0.366 55.307 54.840 0.169 0.000 0.808 88 L CB 1.524 43.666 42.059 0.138 0.000 1.149 88 L HN 0.146 nan 8.230 nan 0.000 0.442 89 T N 6.371 121.052 114.554 0.212 0.000 2.881 89 T HA 0.624 4.976 4.350 0.003 0.000 0.291 89 T C -0.751 174.070 174.700 0.202 0.000 0.990 89 T CA -0.010 62.233 62.100 0.238 0.000 0.976 89 T CB 0.610 69.587 68.868 0.182 0.000 0.970 89 T HN 0.399 nan 8.240 nan 0.000 0.438 90 I N 3.184 123.905 120.570 0.251 0.000 2.420 90 I HA 0.334 4.506 4.170 0.003 0.000 0.282 90 I C -0.075 176.184 176.117 0.236 0.000 1.019 90 I CA -0.788 60.636 61.300 0.208 0.000 1.130 90 I CB 1.715 39.819 38.000 0.172 0.000 1.262 90 I HN 0.287 nan 8.210 nan 0.000 0.454 91 V N 5.674 125.695 119.914 0.178 0.000 2.276 91 V HA 0.131 4.253 4.120 0.003 0.000 0.249 91 V C -0.036 176.171 176.094 0.188 0.000 1.160 91 V CA -0.403 62.007 62.300 0.183 0.000 1.042 91 V CB -0.170 31.726 31.823 0.121 0.000 1.224 91 V HN 0.764 nan 8.190 nan 0.000 0.496 92 D N 2.122 122.664 120.400 0.236 0.000 2.781 92 D HA 0.084 4.726 4.640 0.003 0.000 0.254 92 D C 0.458 176.901 176.300 0.239 0.000 1.213 92 D CA -0.502 53.616 54.000 0.197 0.000 0.994 92 D CB 0.634 41.513 40.800 0.132 0.000 1.019 92 D HN 0.394 nan 8.370 nan 0.000 0.514 93 D N -0.010 120.542 120.400 0.253 0.000 2.348 93 D HA -0.106 4.536 4.640 0.003 0.000 0.216 93 D C -0.221 176.131 176.300 0.087 0.000 0.970 93 D CA 0.881 55.017 54.000 0.227 0.000 0.889 93 D CB 0.386 41.384 40.800 0.331 0.000 0.912 93 D HN 0.360 nan 8.370 nan 0.000 0.524 94 Y N -0.109 120.163 120.300 -0.046 0.000 2.829 94 Y HA 0.140 4.692 4.550 0.003 0.000 0.322 94 Y C -0.372 175.511 175.900 -0.028 0.000 1.357 94 Y CA -1.298 56.751 58.100 -0.085 0.000 1.081 94 Y CB 0.762 39.176 38.460 -0.078 0.000 1.339 94 Y HN -0.394 nan 8.280 nan 0.000 0.469 95 T N 2.374 116.615 114.554 -0.522 0.000 2.934 95 T HA 0.426 4.778 4.350 0.003 0.000 0.306 95 T C -0.823 173.799 174.700 -0.130 0.000 1.042 95 T CA 0.175 62.074 62.100 -0.335 0.000 1.145 95 T CB -0.133 68.430 68.868 -0.509 0.000 0.982 95 T HN 0.346 nan 8.240 nan 0.000 0.544 96 V N 3.791 123.674 119.914 -0.051 0.000 2.569 96 V HA 0.425 4.547 4.120 0.003 0.000 0.301 96 V C -0.112 175.961 176.094 -0.036 0.000 1.044 96 V CA -0.842 61.435 62.300 -0.038 0.000 0.874 96 V CB 2.267 34.065 31.823 -0.042 0.000 1.002 96 V HN 1.037 nan 8.190 nan 0.000 0.424 97 T N 6.233 120.756 114.554 -0.053 0.000 2.812 97 T HA 0.720 5.072 4.350 0.003 0.000 0.282 97 T C -0.443 174.209 174.700 -0.080 0.000 0.990 97 T CA -0.261 61.799 62.100 -0.065 0.000 0.960 97 T CB 1.360 70.173 68.868 -0.091 0.000 0.948 97 T HN 0.387 nan 8.240 nan 0.000 0.438 98 I N 2.070 122.566 120.570 -0.123 0.000 2.465 98 I HA 0.545 4.716 4.170 0.003 0.000 0.291 98 I C 1.106 177.168 176.117 -0.092 0.000 1.014 98 I CA -0.928 60.300 61.300 -0.120 0.000 1.093 98 I CB 1.919 39.770 38.000 -0.249 0.000 1.267 98 I HN 0.752 nan 8.210 nan 0.000 0.431 99 G N 4.008 112.791 108.800 -0.029 0.000 2.485 99 G HA2 0.151 4.113 3.960 0.003 0.000 0.260 99 G HA3 0.151 4.113 3.960 0.003 0.000 0.260 99 G C -0.474 174.437 174.900 0.020 0.000 1.459 99 G CA -0.307 44.789 45.100 -0.007 0.000 1.060 99 G HN 0.521 nan 8.290 nan 0.000 0.546 100 D N -0.439 119.984 120.400 0.038 0.000 2.264 100 D HA 0.206 4.848 4.640 0.003 0.000 0.249 100 D C 0.335 176.689 176.300 0.089 0.000 1.070 100 D CA 0.025 54.062 54.000 0.061 0.000 0.912 100 D CB 0.750 41.575 40.800 0.042 0.000 1.193 100 D HN 0.471 nan 8.370 nan 0.000 0.427 101 N N -0.830 117.937 118.700 0.112 0.000 2.725 101 N HA -0.168 4.574 4.740 0.003 0.000 0.249 101 N C -0.696 174.899 175.510 0.142 0.000 1.103 101 N CA 0.001 53.117 53.050 0.110 0.000 0.707 101 N CB -0.791 37.735 38.487 0.065 0.000 1.043 101 N HN 0.098 nan 8.380 nan 0.000 0.553 102 V N 0.998 121.043 119.914 0.217 0.000 2.583 102 V HA 0.322 4.444 4.120 0.003 0.000 0.287 102 V C 0.548 176.799 176.094 0.260 0.000 1.051 102 V CA -0.144 62.310 62.300 0.257 0.000 1.010 102 V CB 1.482 33.488 31.823 0.305 0.000 0.988 102 V HN 0.184 nan 8.190 nan 0.000 0.478 103 L N 6.129 127.494 121.223 0.237 0.000 2.333 103 L HA 0.613 4.955 4.340 0.003 0.000 0.280 103 L C -0.737 176.324 176.870 0.317 0.000 1.004 103 L CA -0.165 54.807 54.840 0.220 0.000 0.820 103 L CB 1.467 43.597 42.059 0.118 0.000 1.247 103 L HN 0.519 nan 8.230 nan 0.000 0.416 104 I N 3.760 124.462 120.570 0.221 0.000 2.436 104 I HA 0.488 4.660 4.170 0.003 0.000 0.289 104 I C 0.379 176.630 176.117 0.223 0.000 1.010 104 I CA -0.559 60.869 61.300 0.214 0.000 1.098 104 I CB 1.986 40.062 38.000 0.127 0.000 1.266 104 I HN 0.636 nan 8.210 nan 0.000 0.434 105 A N 8.099 131.078 122.820 0.265 0.000 2.310 105 A HA 0.560 4.882 4.320 0.003 0.000 0.260 105 A C -2.457 175.248 177.584 0.201 0.000 1.112 105 A CA -1.035 51.157 52.037 0.259 0.000 0.804 105 A CB -0.473 18.682 19.000 0.258 0.000 1.081 105 A HN 0.417 nan 8.150 nan 0.000 0.499 106 P HA 0.128 nan 4.420 nan 0.000 0.272 106 P C -0.678 176.769 177.300 0.245 0.000 1.223 106 P CA -0.028 63.224 63.100 0.254 0.000 0.784 106 P CB 0.176 32.084 31.700 0.347 0.000 0.923 107 N N -1.171 117.648 118.700 0.198 0.000 2.708 107 N HA -0.114 4.628 4.740 0.003 0.000 0.255 107 N C -0.990 174.575 175.510 0.091 0.000 1.046 107 N CA 0.578 53.691 53.050 0.105 0.000 0.715 107 N CB -1.651 36.826 38.487 -0.016 0.000 0.895 107 N HN 0.128 nan 8.380 nan 0.000 0.545 108 V N 0.523 120.504 119.914 0.113 0.000 2.581 108 V HA 0.534 4.656 4.120 0.003 0.000 0.303 108 V C 0.635 176.787 176.094 0.095 0.000 1.041 108 V CA -0.280 62.083 62.300 0.104 0.000 0.907 108 V CB 2.358 34.252 31.823 0.118 0.000 0.994 108 V HN 0.274 nan 8.190 nan 0.000 0.442 109 T N 5.775 120.376 114.554 0.078 0.000 2.847 109 T HA 0.629 4.981 4.350 0.003 0.000 0.291 109 T C -0.881 173.867 174.700 0.079 0.000 0.998 109 T CA -0.313 61.834 62.100 0.078 0.000 0.967 109 T CB 1.008 69.907 68.868 0.051 0.000 0.954 109 T HN 0.211 nan 8.240 nan 0.000 0.441 110 L N 2.777 124.055 121.223 0.092 0.000 2.322 110 L HA 0.742 5.084 4.340 0.003 0.000 0.281 110 L C 0.159 177.083 176.870 0.090 0.000 1.014 110 L CA -0.220 54.672 54.840 0.086 0.000 0.815 110 L CB 1.945 44.055 42.059 0.084 0.000 1.247 110 L HN 0.618 nan 8.230 nan 0.000 0.421 111 S N 1.394 117.144 115.700 0.083 0.000 2.677 111 S HA 0.453 4.925 4.470 0.003 0.000 0.283 111 S C 0.560 175.219 174.600 0.099 0.000 1.159 111 S CA -0.477 57.772 58.200 0.082 0.000 1.001 111 S CB 1.335 64.566 63.200 0.052 0.000 1.032 111 S HN 0.444 nan 8.310 nan 0.000 0.487 112 V N 2.358 122.343 119.914 0.118 0.000 3.235 112 V HA 0.314 4.436 4.120 0.003 0.000 0.259 112 V C 0.741 176.931 176.094 0.160 0.000 1.133 112 V CA 0.627 63.029 62.300 0.169 0.000 1.128 112 V CB -0.703 31.231 31.823 0.185 0.000 0.757 112 V HN 0.728 nan 8.190 nan 0.000 0.469 113 T N 1.384 115.966 114.554 0.047 0.000 2.907 113 T HA 0.740 5.092 4.350 0.003 0.000 0.284 113 T C 0.196 174.684 174.700 -0.352 0.000 1.004 113 T CA 0.384 62.400 62.100 -0.139 0.000 1.063 113 T CB 1.400 70.180 68.868 -0.148 0.000 0.992 113 T HN 0.736 nan 8.240 nan 0.000 0.483 114 G N 0.786 109.057 108.800 -0.881 0.000 2.708 114 G HA2 0.607 4.569 3.960 0.003 0.000 0.289 114 G HA3 0.607 4.569 3.960 0.003 0.000 0.289 114 G C -1.845 172.166 174.900 -1.483 0.000 1.416 114 G CA -0.641 43.838 45.100 -1.036 0.000 0.829 114 G HN 0.657 nan 8.290 nan 0.000 0.480 115 H N -0.447 118.342 119.070 -0.469 0.000 2.679 115 H HA 0.477 5.034 4.556 0.002 0.000 0.367 115 H C -2.213 173.227 175.328 0.187 0.000 1.162 115 H CA -1.400 54.540 56.048 -0.180 0.000 1.181 115 H CB 1.981 31.686 29.762 -0.095 0.000 1.693 115 H HN 0.199 nan 8.280 nan 0.000 0.538 116 P HA -0.046 nan 4.420 nan 0.000 0.266 116 P C 1.130 178.569 177.300 0.231 0.000 1.195 116 P CA 0.014 63.305 63.100 0.319 0.000 0.768 116 P CB 1.098 32.930 31.700 0.221 0.000 0.838 117 V N 1.533 121.564 119.914 0.195 0.000 2.358 117 V HA -0.155 3.967 4.120 0.003 0.000 0.246 117 V C 1.316 177.471 176.094 0.102 0.000 1.047 117 V CA 1.480 63.861 62.300 0.135 0.000 1.035 117 V CB -1.033 30.854 31.823 0.107 0.000 0.658 117 V HN 0.636 nan 8.190 nan 0.000 0.452 118 H N 0.405 119.502 119.070 0.046 0.000 2.955 118 H HA 0.014 4.568 4.556 -0.003 0.000 0.290 118 H C 1.612 176.917 175.328 -0.037 0.000 1.047 118 H CA 0.382 56.422 56.048 -0.014 0.000 1.484 118 H CB 0.695 30.418 29.762 -0.066 0.000 1.501 118 H HN 0.670 nan 8.280 nan 0.000 0.521 119 H N 2.448 121.505 119.070 -0.021 0.000 2.492 119 H HA -0.143 4.416 4.556 0.005 0.000 0.296 119 H C 1.558 176.981 175.328 0.157 0.000 1.095 119 H CA 1.852 57.929 56.048 0.048 0.000 1.281 119 H CB 0.106 29.849 29.762 -0.032 0.000 1.374 119 H HN 0.630 nan 8.280 nan 0.000 0.545 120 E N -0.388 119.723 120.200 -0.149 0.000 2.347 120 E HA -0.013 4.338 4.350 0.003 0.000 0.196 120 E C 0.907 177.499 176.600 -0.013 0.000 1.008 120 E CA 0.313 56.654 56.400 -0.098 0.000 0.852 120 E CB 0.118 29.679 29.700 -0.231 0.000 0.783 120 E HN 0.383 nan 8.360 nan 0.000 0.505 121 L N 0.255 121.499 121.223 0.035 0.000 2.592 121 L HA 0.082 4.424 4.340 0.003 0.000 0.227 121 L C 0.943 177.843 176.870 0.051 0.000 1.127 121 L CA 0.817 55.677 54.840 0.034 0.000 0.884 121 L CB 0.143 42.237 42.059 0.058 0.000 1.065 121 L HN 0.057 nan 8.230 nan 0.000 0.457 122 R N -2.670 117.861 120.500 0.052 0.000 2.642 122 R HA 0.243 4.585 4.340 0.003 0.000 0.435 122 R C 1.103 177.402 176.300 -0.002 0.000 1.046 122 R CA -0.285 55.824 56.100 0.015 0.000 1.103 122 R CB -0.149 30.146 30.300 -0.008 0.000 1.425 122 R HN -0.055 nan 8.270 nan 0.000 0.586 123 K N 1.439 121.855 120.400 0.027 0.000 2.074 123 K HA -0.147 4.175 4.320 0.003 0.000 0.209 123 K C 0.164 176.761 176.600 -0.004 0.000 1.048 123 K CA 1.953 58.256 56.287 0.028 0.000 0.926 123 K CB -0.093 32.429 32.500 0.038 0.000 0.713 123 K HN 0.451 nan 8.250 nan 0.000 0.444 124 N N -0.502 118.191 118.700 -0.012 0.000 2.321 124 N HA 0.154 4.896 4.740 0.003 0.000 0.242 124 N C -0.016 175.468 175.510 -0.043 0.000 1.141 124 N CA 0.238 53.276 53.050 -0.021 0.000 0.864 124 N CB 1.349 39.833 38.487 -0.006 0.000 1.100 124 N HN 0.196 nan 8.380 nan 0.000 0.510 125 G N 0.700 109.453 108.800 -0.079 0.000 2.272 125 G HA2 -0.311 3.651 3.960 0.003 0.000 0.280 125 G HA3 -0.311 3.651 3.960 0.003 0.000 0.280 125 G C -0.378 174.469 174.900 -0.090 0.000 1.067 125 G CA -0.286 44.737 45.100 -0.128 0.000 0.902 125 G HN 0.368 nan 8.290 nan 0.000 0.500 126 E N -0.166 119.999 120.200 -0.058 0.000 2.414 126 E HA 0.566 4.918 4.350 0.003 0.000 0.263 126 E C 1.144 177.739 176.600 -0.009 0.000 1.000 126 E CA 0.700 57.064 56.400 -0.059 0.000 0.914 126 E CB 0.402 30.104 29.700 0.003 0.000 0.948 126 E HN 0.715 nan 8.360 nan 0.000 0.444 127 M N 1.345 120.775 119.600 -0.284 0.000 2.664 127 M HA 0.620 5.102 4.480 0.003 0.000 0.279 127 M C -1.558 174.492 176.300 -0.417 0.000 1.275 127 M CA -1.131 53.926 55.300 -0.405 0.000 0.829 127 M CB 1.917 34.179 32.600 -0.563 0.000 1.727 127 M HN 0.430 nan 8.290 nan 0.000 0.459 128 Y N -1.640 118.542 120.300 -0.197 0.000 2.545 128 Y HA 0.894 5.448 4.550 0.007 0.000 0.348 128 Y C -1.426 174.467 175.900 -0.012 0.000 1.002 128 Y CA -1.083 56.997 58.100 -0.032 0.000 1.039 128 Y CB 1.713 40.198 38.460 0.042 0.000 1.271 128 Y HN 0.740 nan 8.280 nan 0.000 0.467 129 S N 2.464 118.197 115.700 0.056 0.000 2.557 129 S HA 0.721 5.193 4.470 0.003 0.000 0.291 129 S C -1.699 172.728 174.600 -0.289 0.000 1.116 129 S CA -0.665 57.540 58.200 0.008 0.000 0.992 129 S CB 0.623 63.883 63.200 0.101 0.000 1.028 129 S HN 0.551 nan 8.310 nan 0.000 0.484 130 F N 2.554 122.676 119.950 0.287 0.000 2.579 130 F HA 0.412 4.942 4.527 0.004 0.000 0.325 130 F C -2.468 173.453 175.800 0.202 0.000 1.162 130 F CA -2.031 56.117 58.000 0.246 0.000 0.946 130 F CB 1.789 40.897 39.000 0.181 0.000 1.211 130 F HN 0.309 nan 8.300 nan 0.000 0.447 131 P HA 0.000 nan 4.420 nan 0.000 0.268 131 P C -0.557 176.818 177.300 0.124 0.000 1.189 131 P CA 0.537 63.715 63.100 0.131 0.000 0.771 131 P CB 0.719 32.426 31.700 0.012 0.000 0.822 132 I N 1.665 122.273 120.570 0.063 0.000 2.418 132 I HA 0.206 4.378 4.170 0.003 0.000 0.287 132 I C -0.214 175.912 176.117 0.015 0.000 1.008 132 I CA -0.297 61.035 61.300 0.054 0.000 1.104 132 I CB 1.762 39.798 38.000 0.061 0.000 1.264 132 I HN 0.164 nan 8.210 nan 0.000 0.438 133 T N 7.058 121.621 114.554 0.014 0.000 2.770 133 T HA 0.567 4.919 4.350 0.003 0.000 0.283 133 T C -0.137 174.567 174.700 0.007 0.000 0.988 133 T CA -0.328 61.770 62.100 -0.004 0.000 0.957 133 T CB 1.082 69.945 68.868 -0.008 0.000 0.930 133 T HN 0.268 nan 8.240 nan 0.000 0.443 134 I N 3.055 123.626 120.570 0.003 0.000 2.354 134 I HA 0.393 4.565 4.170 0.003 0.000 0.286 134 I C 1.305 177.435 176.117 0.022 0.000 1.007 134 I CA -0.747 60.566 61.300 0.022 0.000 1.167 134 I CB 1.195 39.215 38.000 0.034 0.000 1.320 134 I HN 0.761 nan 8.210 nan 0.000 0.458 135 G N 5.304 114.122 108.800 0.030 0.000 2.680 135 G HA2 -0.021 3.941 3.960 0.003 0.000 0.274 135 G HA3 -0.021 3.941 3.960 0.003 0.000 0.274 135 G C 0.107 175.034 174.900 0.044 0.000 1.292 135 G CA -0.354 44.764 45.100 0.030 0.000 1.007 135 G HN 0.573 nan 8.290 nan 0.000 0.578 136 N N -0.070 118.655 118.700 0.041 0.000 2.513 136 N HA 0.102 4.844 4.740 0.003 0.000 0.274 136 N C 0.384 175.934 175.510 0.067 0.000 1.189 136 N CA -0.013 53.068 53.050 0.051 0.000 0.975 136 N CB 0.379 38.888 38.487 0.036 0.000 1.157 136 N HN 0.565 nan 8.380 nan 0.000 0.465 137 N N -1.773 116.975 118.700 0.079 0.000 2.716 137 N HA -0.180 4.562 4.740 0.003 0.000 0.250 137 N C -1.085 174.498 175.510 0.121 0.000 1.033 137 N CA 0.152 53.255 53.050 0.088 0.000 0.727 137 N CB -1.153 37.372 38.487 0.064 0.000 0.950 137 N HN 0.136 nan 8.380 nan 0.000 0.541 138 V N -0.004 119.997 119.914 0.146 0.000 2.617 138 V HA 0.541 4.663 4.120 0.003 0.000 0.298 138 V C -0.001 176.260 176.094 0.278 0.000 1.048 138 V CA -0.491 61.915 62.300 0.177 0.000 0.964 138 V CB 1.294 33.199 31.823 0.136 0.000 1.004 138 V HN 0.402 nan 8.190 nan 0.000 0.466 139 W N 5.967 127.305 121.300 0.064 0.000 2.554 139 W HA 0.686 5.349 4.660 0.005 0.000 0.324 139 W C -1.242 175.320 176.519 0.071 0.000 1.018 139 W CA -1.640 55.745 57.345 0.067 0.000 1.243 139 W CB 0.917 30.410 29.460 0.055 0.000 1.345 139 W HN 0.380 nan 8.180 nan 0.000 0.441 140 I N 6.583 127.207 120.570 0.091 0.000 2.336 140 I HA 0.480 4.652 4.170 0.003 0.000 0.292 140 I C 1.247 177.242 176.117 -0.203 0.000 0.991 140 I CA -0.627 60.616 61.300 -0.095 0.000 1.227 140 I CB 1.032 39.066 38.000 0.056 0.000 1.366 140 I HN 0.578 nan 8.210 nan 0.000 0.466 141 G N 3.754 112.341 108.800 -0.355 0.000 2.653 141 G HA2 0.230 4.192 3.960 0.003 0.000 0.265 141 G HA3 0.230 4.192 3.960 0.003 0.000 0.265 141 G C -0.203 174.694 174.900 -0.005 0.000 1.237 141 G CA -0.439 44.514 45.100 -0.246 0.000 0.946 141 G HN 0.567 nan 8.290 nan 0.000 0.522 142 S N -0.368 115.365 115.700 0.056 0.000 2.549 142 S HA 0.201 4.673 4.470 0.003 0.000 0.283 142 S C 0.297 175.027 174.600 0.217 0.000 1.320 142 S CA 0.012 58.306 58.200 0.156 0.000 1.058 142 S CB 0.041 63.308 63.200 0.112 0.000 0.882 142 S HN 0.716 nan 8.310 nan 0.000 0.498 143 H N -1.531 117.572 119.070 0.055 0.000 2.839 143 H HA -0.131 4.427 4.556 0.003 0.000 0.298 143 H C -0.520 174.826 175.328 0.030 0.000 1.224 143 H CA -0.147 55.928 56.048 0.045 0.000 1.144 143 H CB -1.840 27.944 29.762 0.038 0.000 1.372 143 H HN 0.224 nan 8.280 nan 0.000 0.408 144 V N 1.181 121.172 119.914 0.128 0.000 2.743 144 V HA 0.366 4.488 4.120 0.003 0.000 0.301 144 V C 0.607 176.740 176.094 0.065 0.000 1.057 144 V CA -0.488 61.855 62.300 0.073 0.000 1.006 144 V CB 2.237 34.084 31.823 0.039 0.000 1.024 144 V HN 0.103 nan 8.190 nan 0.000 0.473 145 V N 5.534 125.480 119.914 0.052 0.000 2.443 145 V HA 0.470 4.592 4.120 0.003 0.000 0.293 145 V C -0.446 175.678 176.094 0.049 0.000 1.021 145 V CA -0.343 61.987 62.300 0.051 0.000 0.848 145 V CB 1.616 33.466 31.823 0.045 0.000 0.998 145 V HN 0.649 nan 8.190 nan 0.000 0.424 146 I N 4.892 125.495 120.570 0.055 0.000 2.312 146 I HA 0.340 4.512 4.170 0.003 0.000 0.290 146 I C 0.650 176.806 176.117 0.065 0.000 1.008 146 I CA 0.169 61.502 61.300 0.056 0.000 1.226 146 I CB 0.873 38.908 38.000 0.057 0.000 1.371 146 I HN 0.619 nan 8.210 nan 0.000 0.468 147 N N 7.039 125.778 118.700 0.066 0.000 2.347 147 N HA 0.292 5.034 4.740 0.003 0.000 0.253 147 N C -2.454 173.124 175.510 0.112 0.000 1.274 147 N CA -1.288 51.813 53.050 0.085 0.000 0.941 147 N CB 0.468 39.004 38.487 0.082 0.000 1.200 147 N HN 0.254 nan 8.380 nan 0.000 0.514 148 P HA 0.038 nan 4.420 nan 0.000 0.267 148 P C 0.214 177.628 177.300 0.190 0.000 1.200 148 P CA 0.488 63.732 63.100 0.241 0.000 0.772 148 P CB 0.356 32.301 31.700 0.409 0.000 0.855 149 G N 0.756 109.692 108.800 0.226 0.000 2.203 149 G HA2 -0.211 3.751 3.960 0.003 0.000 0.263 149 G HA3 -0.211 3.751 3.960 0.003 0.000 0.263 149 G C 0.037 174.968 174.900 0.052 0.000 1.012 149 G CA -0.058 45.119 45.100 0.129 0.000 0.749 149 G HN 0.504 nan 8.290 nan 0.000 0.512 150 V N 0.295 120.248 119.914 0.065 0.000 2.567 150 V HA 0.671 4.793 4.120 0.003 0.000 0.289 150 V C 0.643 176.758 176.094 0.035 0.000 1.049 150 V CA 0.034 62.357 62.300 0.039 0.000 0.969 150 V CB 1.847 33.695 31.823 0.043 0.000 0.995 150 V HN 0.279 nan 8.190 nan 0.000 0.471 151 T N 5.826 120.393 114.554 0.022 0.000 2.792 151 T HA 0.564 4.916 4.350 0.003 0.000 0.280 151 T C -0.505 174.206 174.700 0.019 0.000 0.990 151 T CA -0.279 61.833 62.100 0.019 0.000 0.960 151 T CB 0.869 69.745 68.868 0.012 0.000 0.939 151 T HN 0.296 nan 8.240 nan 0.000 0.439 152 I N 3.071 123.655 120.570 0.023 0.000 2.339 152 I HA 0.387 4.559 4.170 0.003 0.000 0.290 152 I C 1.183 177.317 176.117 0.027 0.000 0.994 152 I CA -0.620 60.696 61.300 0.027 0.000 1.191 152 I CB 0.840 38.861 38.000 0.036 0.000 1.343 152 I HN 0.687 nan 8.210 nan 0.000 0.458 153 G N 4.604 113.419 108.800 0.025 0.000 2.594 153 G HA2 0.142 4.104 3.960 0.003 0.000 0.243 153 G HA3 0.142 4.104 3.960 0.003 0.000 0.243 153 G C -0.147 174.774 174.900 0.035 0.000 1.229 153 G CA -0.340 44.775 45.100 0.025 0.000 0.843 153 G HN 0.553 nan 8.290 nan 0.000 0.578 154 D N -0.388 120.031 120.400 0.032 0.000 2.478 154 D HA -0.020 4.622 4.640 0.003 0.000 0.234 154 D C 1.140 177.469 176.300 0.048 0.000 1.154 154 D CA 0.777 54.800 54.000 0.039 0.000 0.874 154 D CB 0.209 41.028 40.800 0.030 0.000 1.198 154 D HN 0.555 nan 8.370 nan 0.000 0.455 155 N N -0.915 117.822 118.700 0.061 0.000 2.678 155 N HA -0.215 4.527 4.740 0.003 0.000 0.250 155 N C -0.556 175.005 175.510 0.085 0.000 1.136 155 N CA 0.708 53.801 53.050 0.072 0.000 0.757 155 N CB -0.687 37.834 38.487 0.056 0.000 1.135 155 N HN 0.123 nan 8.380 nan 0.000 0.565 156 S N -0.280 115.469 115.700 0.081 0.000 2.652 156 S HA 0.626 5.098 4.470 0.003 0.000 0.270 156 S C 0.277 174.938 174.600 0.101 0.000 1.243 156 S CA -0.652 57.594 58.200 0.076 0.000 0.999 156 S CB 2.027 65.257 63.200 0.050 0.000 0.973 156 S HN 0.096 nan 8.310 nan 0.000 0.544 157 V N 2.772 122.728 119.914 0.070 0.000 2.656 157 V HA 0.469 4.591 4.120 0.003 0.000 0.307 157 V C -0.915 175.130 176.094 -0.082 0.000 1.051 157 V CA -0.692 61.624 62.300 0.027 0.000 0.893 157 V CB 1.787 33.656 31.823 0.076 0.000 0.999 157 V HN 0.657 nan 8.190 nan 0.000 0.426 158 I N 3.847 124.303 120.570 -0.191 0.000 2.390 158 I HA 0.385 4.557 4.170 0.003 0.000 0.283 158 I C 1.030 176.978 176.117 -0.281 0.000 1.016 158 I CA -0.098 61.098 61.300 -0.173 0.000 1.151 158 I CB 0.899 38.835 38.000 -0.107 0.000 1.293 158 I HN 0.743 nan 8.210 nan 0.000 0.458 159 G N 4.563 113.237 108.800 -0.210 0.000 2.760 159 G HA2 0.255 4.217 3.960 0.003 0.000 0.236 159 G HA3 0.255 4.217 3.960 0.003 0.000 0.236 159 G C 0.359 175.156 174.900 -0.171 0.000 1.243 159 G CA -0.166 44.810 45.100 -0.207 0.000 0.850 159 G HN 0.814 nan 8.290 nan 0.000 0.595 160 A N -0.302 122.432 122.820 -0.144 0.000 2.407 160 A HA 0.584 4.906 4.320 0.003 0.000 0.248 160 A C 1.645 179.209 177.584 -0.034 0.000 1.082 160 A CA 0.973 52.961 52.037 -0.081 0.000 0.785 160 A CB -0.060 18.901 19.000 -0.064 0.000 1.020 160 A HN 2.648 nan 8.150 nan 0.000 0.489 161 G N 1.089 109.899 108.800 0.016 0.000 2.155 161 G HA2 -0.210 3.752 3.960 0.003 0.000 0.257 161 G HA3 -0.210 3.752 3.960 0.003 0.000 0.257 161 G C 0.438 175.358 174.900 0.034 0.000 0.983 161 G CA 0.643 45.772 45.100 0.049 0.000 0.676 161 G HN 1.722 nan 8.290 nan 0.000 0.528 162 S N -0.147 115.561 115.700 0.013 0.000 2.632 162 S HA 0.761 5.233 4.470 0.003 0.000 0.271 162 S C 0.091 174.704 174.600 0.022 0.000 1.260 162 S CA -0.830 57.375 58.200 0.009 0.000 1.010 162 S CB 2.141 65.335 63.200 -0.011 0.000 0.965 162 S HN 0.279 nan 8.310 nan 0.000 0.534 163 I N 2.582 123.165 120.570 0.022 0.000 2.428 163 I HA 0.240 4.412 4.170 0.003 0.000 0.279 163 I C -0.495 175.636 176.117 0.024 0.000 1.040 163 I CA -0.949 60.368 61.300 0.028 0.000 1.171 163 I CB 0.623 38.641 38.000 0.031 0.000 1.312 163 I HN 0.414 nan 8.210 nan 0.000 0.470 164 V N 6.446 126.375 119.914 0.026 0.000 2.439 164 V HA 0.203 4.325 4.120 0.003 0.000 0.271 164 V C 1.344 177.456 176.094 0.030 0.000 1.040 164 V CA 0.120 62.434 62.300 0.023 0.000 1.002 164 V CB 0.601 32.438 31.823 0.023 0.000 1.000 164 V HN 0.864 nan 8.190 nan 0.000 0.477 165 T N 1.021 115.589 114.554 0.024 0.000 3.004 165 T HA 0.357 4.709 4.350 0.003 0.000 0.266 165 T C 0.332 175.040 174.700 0.013 0.000 0.986 165 T CA -0.218 61.897 62.100 0.025 0.000 0.902 165 T CB 0.333 69.216 68.868 0.024 0.000 1.118 165 T HN 0.491 nan 8.240 nan 0.000 0.522 166 K N 1.154 121.559 120.400 0.008 0.000 2.477 166 K HA 0.500 4.822 4.320 0.003 0.000 0.255 166 K C -1.522 175.079 176.600 0.002 0.000 0.952 166 K CA -0.954 55.332 56.287 -0.001 0.000 0.826 166 K CB 1.677 34.175 32.500 -0.004 0.000 1.331 166 K HN -0.041 nan 8.250 nan 0.000 0.437 167 D N 1.411 121.810 120.400 -0.002 0.000 2.478 167 D HA 0.005 4.647 4.640 0.003 0.000 0.234 167 D C -0.203 176.100 176.300 0.005 0.000 1.154 167 D CA 0.499 54.501 54.000 0.003 0.000 0.874 167 D CB 0.433 41.232 40.800 -0.002 0.000 1.198 167 D HN 0.186 nan 8.370 nan 0.000 0.455 168 I N 3.600 124.176 120.570 0.009 0.000 2.362 168 I HA 0.230 4.402 4.170 0.003 0.000 0.289 168 I C -2.079 174.045 176.117 0.012 0.000 0.994 168 I CA -2.376 58.930 61.300 0.010 0.000 1.158 168 I CB 1.308 39.315 38.000 0.012 0.000 1.315 168 I HN 0.076 nan 8.210 nan 0.000 0.451 169 P HA 0.227 nan 4.420 nan 0.000 0.271 169 P C -2.683 174.628 177.300 0.018 0.000 1.233 169 P CA -1.157 61.950 63.100 0.012 0.000 0.789 169 P CB -0.341 31.365 31.700 0.010 0.000 0.951 170 P HA 0.088 nan 4.420 nan 0.000 0.276 170 P C -0.392 176.925 177.300 0.028 0.000 1.252 170 P CA -0.141 62.975 63.100 0.026 0.000 0.802 170 P CB -0.124 31.590 31.700 0.023 0.000 1.035 171 N N -2.902 115.819 118.700 0.036 0.000 2.725 171 N HA -0.131 4.611 4.740 0.003 0.000 0.249 171 N C 0.031 175.564 175.510 0.038 0.000 1.103 171 N CA 0.657 53.730 53.050 0.039 0.000 0.707 171 N CB -1.774 36.731 38.487 0.031 0.000 1.043 171 N HN 0.366 nan 8.380 nan 0.000 0.553 172 V N -4.811 115.125 119.914 0.038 0.000 3.126 172 V HA 0.857 4.979 4.120 0.003 0.000 0.314 172 V C 0.207 176.322 176.094 0.035 0.000 1.138 172 V CA -0.986 61.333 62.300 0.032 0.000 1.034 172 V CB 2.423 34.258 31.823 0.021 0.000 1.075 172 V HN -0.191 nan 8.190 nan 0.000 0.442 173 V N 1.631 121.561 119.914 0.027 0.000 2.378 173 V HA 0.876 4.998 4.120 0.003 0.000 0.288 173 V C 0.390 176.484 176.094 -0.000 0.000 1.016 173 V CA 0.316 62.626 62.300 0.017 0.000 0.840 173 V CB 0.943 32.783 31.823 0.028 0.000 0.994 173 V HN 1.429 nan 8.190 nan 0.000 0.431 174 A N 4.172 126.981 122.820 -0.017 0.000 2.413 174 A HA 1.080 5.402 4.320 0.003 0.000 0.307 174 A C -0.329 177.234 177.584 -0.035 0.000 1.087 174 A CA -0.046 51.980 52.037 -0.018 0.000 0.750 174 A CB 2.065 21.058 19.000 -0.011 0.000 1.296 174 A HN 1.699 nan 8.150 nan 0.000 0.423 175 A N -0.487 122.317 122.820 -0.026 0.000 2.544 175 A HA 0.975 5.297 4.320 0.003 0.000 0.291 175 A C 0.017 177.592 177.584 -0.015 0.000 1.055 175 A CA 0.289 52.308 52.037 -0.030 0.000 0.651 175 A CB 0.323 19.301 19.000 -0.038 0.000 1.296 175 A HN 2.961 nan 8.150 nan 0.000 0.431 176 G N -2.054 106.739 108.800 -0.011 0.000 2.479 176 G HA2 0.498 4.460 3.960 0.003 0.000 0.686 176 G HA3 0.498 4.460 3.960 0.003 0.000 0.686 176 G C -1.170 173.733 174.900 0.005 0.000 1.295 176 G CA -0.127 44.972 45.100 -0.002 0.000 0.922 176 G HN 1.907 nan 8.290 nan 0.000 0.582 177 V N 2.627 122.546 119.914 0.008 0.000 2.385 177 V HA 0.551 4.673 4.120 0.003 0.000 0.277 177 V C -1.247 174.855 176.094 0.012 0.000 1.012 177 V CA -0.697 61.611 62.300 0.014 0.000 0.832 177 V CB 0.865 32.699 31.823 0.018 0.000 1.028 177 V HN 0.930 nan 8.190 nan 0.000 0.436 178 P HA 0.355 nan 4.420 nan 0.000 0.277 178 P C -0.015 177.290 177.300 0.008 0.000 1.271 178 P CA -0.473 62.634 63.100 0.012 0.000 0.795 178 P CB 0.855 32.563 31.700 0.013 0.000 1.101 179 C N 1.055 120.359 119.300 0.007 0.000 2.676 179 C HA 0.389 4.851 4.460 0.003 0.000 0.416 179 C C 0.451 175.442 174.990 0.001 0.000 1.299 179 C CA -0.180 58.839 59.018 0.002 0.000 2.048 179 C CB -1.075 26.666 27.740 0.001 0.000 2.713 179 C HN 0.600 nan 8.230 nan 0.000 0.624 180 R N 4.133 124.631 120.500 -0.002 0.000 2.643 180 R HA 0.483 4.825 4.340 0.003 0.000 0.269 180 R C -1.650 174.649 176.300 -0.003 0.000 1.037 180 R CA -0.853 55.246 56.100 -0.002 0.000 0.894 180 R CB 0.575 30.875 30.300 -0.001 0.000 1.238 180 R HN 0.414 nan 8.270 nan 0.000 0.459 181 V N 3.603 123.516 119.914 -0.001 0.000 2.493 181 V HA -0.026 4.096 4.120 0.003 0.000 0.292 181 V C 1.769 177.863 176.094 0.000 0.000 1.016 181 V CA 0.341 62.641 62.300 0.001 0.000 1.097 181 V CB 0.098 31.923 31.823 0.003 0.000 0.947 181 V HN 0.843 nan 8.190 nan 0.000 0.479 182 I N 3.216 123.786 120.570 -0.000 0.000 2.927 182 I HA 0.323 4.495 4.170 0.003 0.000 0.268 182 I C 0.929 177.047 176.117 0.001 0.000 1.153 182 I CA 0.460 61.759 61.300 -0.001 0.000 1.459 182 I CB 0.088 38.086 38.000 -0.003 0.000 1.149 182 I HN 0.735 nan 8.210 nan 0.000 0.443 183 R N 1.063 121.566 120.500 0.006 0.000 2.752 183 R HA 0.429 4.771 4.340 0.003 0.000 0.277 183 R C -1.451 174.858 176.300 0.015 0.000 1.024 183 R CA -0.791 55.314 56.100 0.009 0.000 0.866 183 R CB 0.925 31.229 30.300 0.008 0.000 1.278 183 R HN 0.167 nan 8.270 nan 0.000 0.473 184 E N 1.278 121.488 120.200 0.016 0.000 2.214 184 E HA 0.367 4.719 4.350 0.003 0.000 0.274 184 E C -0.859 175.758 176.600 0.029 0.000 0.977 184 E CA -0.830 55.583 56.400 0.022 0.000 0.827 184 E CB 1.303 31.014 29.700 0.018 0.000 1.130 184 E HN 0.472 nan 8.360 nan 0.000 0.394 185 I N 5.578 126.170 120.570 0.037 0.000 2.363 185 I HA 0.115 4.287 4.170 0.003 0.000 0.292 185 I C 0.590 176.730 176.117 0.038 0.000 1.075 185 I CA -0.038 61.289 61.300 0.046 0.000 1.333 185 I CB -0.181 37.855 38.000 0.060 0.000 1.415 185 I HN 0.560 nan 8.210 nan 0.000 0.502 186 N N 4.516 123.238 118.700 0.036 0.000 2.938 186 N HA 0.261 5.003 4.740 0.003 0.000 0.335 186 N C -0.066 175.460 175.510 0.027 0.000 1.358 186 N CA -0.848 52.220 53.050 0.031 0.000 0.812 186 N CB 0.789 39.295 38.487 0.030 0.000 1.233 186 N HN 0.367 nan 8.380 nan 0.000 0.593 187 D N -0.491 119.927 120.400 0.030 0.000 2.348 187 D HA -0.055 4.587 4.640 0.003 0.000 0.216 187 D C 1.595 177.918 176.300 0.039 0.000 0.970 187 D CA 0.344 54.351 54.000 0.012 0.000 0.889 187 D CB 0.238 41.068 40.800 0.051 0.000 0.912 187 D HN 0.388 nan 8.370 nan 0.000 0.524 188 R N 1.160 121.718 120.500 0.097 0.000 2.115 188 R HA -0.098 4.244 4.340 0.003 0.000 0.230 188 R C 0.928 177.330 176.300 0.170 0.000 1.111 188 R CA 0.859 57.060 56.100 0.169 0.000 0.976 188 R CB 0.087 30.433 30.300 0.077 0.000 0.870 188 R HN 0.129 nan 8.270 nan 0.000 0.445 189 D N -0.002 120.455 120.400 0.094 0.000 2.371 189 D HA -0.081 4.561 4.640 0.003 0.000 0.221 189 D C 1.238 177.571 176.300 0.056 0.000 0.986 189 D CA 0.695 54.759 54.000 0.108 0.000 0.899 189 D CB 0.136 40.992 40.800 0.093 0.000 0.902 189 D HN 0.185 nan 8.370 nan 0.000 0.530 190 K N -0.581 119.769 120.400 -0.083 0.000 2.459 190 K HA -0.003 4.319 4.320 0.003 0.000 0.193 190 K C 1.015 177.414 176.600 -0.336 0.000 1.030 190 K CA 0.475 56.618 56.287 -0.240 0.000 1.026 190 K CB 0.303 32.568 32.500 -0.391 0.000 0.809 190 K HN 0.269 nan 8.250 nan 0.000 0.504 191 H N -2.887 116.273 119.070 0.150 0.000 2.521 191 H HA 0.112 4.670 4.556 0.003 0.000 0.267 191 H C -0.473 174.879 175.328 0.040 0.000 0.963 191 H CA -0.153 55.964 56.048 0.114 0.000 1.175 191 H CB 0.523 30.373 29.762 0.147 0.000 1.450 191 H HN -0.103 nan 8.280 nan 0.000 0.472 192 Y N 2.099 122.476 120.300 0.128 0.000 2.434 192 Y HA 0.053 4.605 4.550 0.003 0.000 0.341 192 Y C 0.017 175.948 175.900 0.052 0.000 0.965 192 Y CA -1.030 57.072 58.100 0.004 0.000 1.205 192 Y CB 0.258 38.712 38.460 -0.009 0.000 1.121 192 Y HN 0.299 nan 8.280 nan 0.000 0.507 193 Y N 0.929 121.357 120.300 0.214 0.000 2.448 193 Y HA 0.277 4.829 4.550 0.003 0.000 0.289 193 Y C -0.273 175.819 175.900 0.320 0.000 1.114 193 Y CA -0.757 57.467 58.100 0.205 0.000 1.235 193 Y CB 0.278 38.810 38.460 0.120 0.000 1.045 193 Y HN 0.300 nan 8.280 nan 0.000 0.554 194 F N 1.559 121.546 119.950 0.063 0.000 2.839 194 F HA 0.452 4.981 4.527 0.003 0.000 0.344 194 F C 0.224 176.139 175.800 0.192 0.000 1.242 194 F CA -1.689 56.420 58.000 0.182 0.000 1.091 194 F CB 0.715 39.864 39.000 0.248 0.000 1.374 194 F HN 0.049 nan 8.300 nan 0.000 0.553 195 K N 2.557 122.680 120.400 -0.462 0.000 2.081 195 K HA -0.333 3.989 4.320 0.003 0.000 0.150 195 K C 0.111 176.689 176.600 -0.036 0.000 0.905 195 K CA 2.607 58.660 56.287 -0.391 0.000 0.333 195 K CB -0.916 31.161 32.500 -0.705 0.000 0.733 195 K HN 0.867 nan 8.250 nan 0.000 0.766 196 D N -0.654 119.749 120.400 0.006 0.000 2.463 196 D HA 0.165 4.807 4.640 0.003 0.000 0.224 196 D C -0.600 175.629 176.300 -0.118 0.000 1.174 196 D CA -0.108 53.926 54.000 0.056 0.000 0.829 196 D CB 0.042 40.787 40.800 -0.091 0.000 0.993 196 D HN 0.200 nan 8.370 nan 0.000 0.497 197 Y N 1.027 121.226 120.300 -0.168 0.000 2.353 197 Y HA 0.504 5.056 4.550 0.003 0.000 0.340 197 Y C 0.793 176.157 175.900 -0.892 0.000 0.972 197 Y CA -0.945 56.909 58.100 -0.410 0.000 1.157 197 Y CB 0.944 39.224 38.460 -0.300 0.000 1.157 197 Y HN -0.038 nan 8.280 nan 0.000 0.495 198 K N 2.058 122.067 120.400 -0.651 0.000 2.138 198 K HA 0.647 4.969 4.320 0.003 0.000 0.263 198 K C -0.513 175.991 176.600 -0.160 0.000 0.965 198 K CA -0.841 55.022 56.287 -0.707 0.000 0.868 198 K CB 1.575 33.540 32.500 -0.891 0.000 1.083 198 K HN 0.635 nan 8.250 nan 0.000 0.443 199 V N 3.789 123.758 119.914 0.091 0.000 2.364 199 V HA 0.120 4.242 4.120 0.003 0.000 0.252 199 V C 0.048 176.212 176.094 0.117 0.000 1.075 199 V CA -0.090 62.377 62.300 0.278 0.000 1.033 199 V CB -0.667 31.333 31.823 0.295 0.000 1.116 199 V HN 0.863 nan 8.190 nan 0.000 0.488 200 E N 5.330 125.580 120.200 0.082 0.000 2.127 200 E HA 0.068 4.420 4.350 0.003 0.000 0.295 200 E C 0.748 177.375 176.600 0.046 0.000 1.155 200 E CA 0.208 56.631 56.400 0.038 0.000 1.201 200 E CB -0.316 29.400 29.700 0.027 0.000 1.083 200 E HN 0.933 nan 8.360 nan 0.000 0.472 201 S N 0.750 116.486 115.700 0.060 0.000 2.810 201 S HA -0.051 4.421 4.470 0.003 0.000 0.329 201 S C 0.410 175.029 174.600 0.031 0.000 1.231 201 S CA -0.310 57.921 58.200 0.052 0.000 1.042 201 S CB 0.731 63.974 63.200 0.072 0.000 0.756 201 S HN 0.189 nan 8.310 nan 0.000 0.504 202 S N 0.000 115.713 115.700 0.021 0.000 2.498 202 S HA 0.000 4.472 4.470 0.003 0.000 0.327 202 S CA 0.000 58.207 58.200 0.012 0.000 1.107 202 S CB 0.000 63.203 63.200 0.005 0.000 0.593 202 S HN 0.000 nan 8.310 nan 0.000 0.517