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 2i4t_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATPHNSAQVG DFAETVLMCG DPLRAKLIAE TYLENPKLVN NVRGIQGYTG DATA SEQUENCE TYKGKPISVM GHGMGLPSIC IYAEELYSTY KVKTIIRVGT CGAIDMDIHT DATA SEQUENCE RDIVIFTSAG TNSKINRIRF MDHDYPATAS FDVVCALVDA AKELNIPAKV DATA SEQUENCE GKGFSTDLFY NPQTELAQLM NKFHFLAVEM ESAGLFPIAD LYGARAGCIC DATA SEQUENCE TVSDHILHHE XXXXXXRQNS FQNMMKIALE AAIKLH 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.612 177.584 0.046 0.000 1.274 1 A CA 0.000 52.081 52.037 0.072 0.000 0.836 1 A CB 0.000 19.049 19.000 0.082 0.000 0.831 2 T N -3.471 111.139 114.554 0.093 0.000 2.887 2 T HA 0.640 4.990 4.350 0.000 0.000 0.292 2 T C -2.602 172.070 174.700 -0.046 0.000 1.087 2 T CA -1.078 61.040 62.100 0.031 0.000 1.009 2 T CB 1.731 70.652 68.868 0.088 0.000 1.203 2 T HN -0.150 nan 8.240 nan 0.000 0.518 3 P HA 0.079 nan 4.420 nan 0.000 0.225 3 P C 0.425 177.469 177.300 -0.426 0.000 1.148 3 P CA 1.053 63.930 63.100 -0.371 0.000 0.779 3 P CB -0.137 31.203 31.700 -0.600 0.000 0.780 4 H N -3.261 115.836 119.070 0.046 0.000 2.755 4 H HA 0.305 4.862 4.556 0.000 0.000 0.273 4 H C 0.209 175.643 175.328 0.177 0.000 1.055 4 H CA -0.261 55.837 56.048 0.082 0.000 1.191 4 H CB 0.227 29.964 29.762 -0.043 0.000 1.536 4 H HN 0.052 nan 8.280 nan 0.000 0.529 5 N N 0.212 119.043 118.700 0.218 0.000 2.519 5 N HA 0.072 4.812 4.740 0.000 0.000 0.291 5 N C -0.167 175.458 175.510 0.192 0.000 1.107 5 N CA -0.174 53.008 53.050 0.220 0.000 0.904 5 N CB 1.083 39.733 38.487 0.272 0.000 1.500 5 N HN 0.101 nan 8.380 nan 0.000 0.510 6 S N 1.566 117.345 115.700 0.133 0.000 2.614 6 S HA 0.359 4.829 4.470 0.000 0.000 0.230 6 S C 0.645 175.317 174.600 0.120 0.000 0.952 6 S CA -0.546 57.718 58.200 0.108 0.000 0.949 6 S CB 0.189 63.420 63.200 0.052 0.000 0.786 6 S HN 0.558 nan 8.310 nan 0.000 0.478 7 A N 1.430 124.355 122.820 0.175 0.000 2.296 7 A HA 0.630 4.951 4.320 0.000 0.000 0.264 7 A C 0.192 177.984 177.584 0.347 0.000 1.097 7 A CA -0.682 51.454 52.037 0.166 0.000 0.811 7 A CB 0.378 19.431 19.000 0.089 0.000 1.072 7 A HN 0.662 nan 8.150 nan 0.000 0.495 8 Q N -0.574 119.398 119.800 0.287 0.000 2.418 8 Q HA 0.589 4.929 4.340 0.000 0.000 0.276 8 Q C -0.580 175.638 176.000 0.363 0.000 1.081 8 Q CA -1.216 54.761 55.803 0.290 0.000 0.864 8 Q CB 0.967 29.786 28.738 0.135 0.000 1.384 8 Q HN 0.565 nan 8.270 nan 0.000 0.467 9 V N -0.196 119.845 119.914 0.213 0.000 2.814 9 V HA 0.265 4.385 4.120 0.000 0.000 0.307 9 V C 1.326 177.532 176.094 0.186 0.000 1.089 9 V CA 0.942 63.364 62.300 0.203 0.000 1.212 9 V CB -0.572 31.299 31.823 0.079 0.000 0.912 9 V HN 1.116 nan 8.190 nan 0.000 0.497 10 G N 2.232 111.153 108.800 0.202 0.000 2.454 10 G HA2 -0.285 3.675 3.960 0.000 0.000 0.225 10 G HA3 -0.285 3.675 3.960 0.000 0.000 0.225 10 G C 0.555 175.532 174.900 0.128 0.000 1.138 10 G CA 0.405 45.589 45.100 0.141 0.000 0.667 10 G HN 0.705 nan 8.290 nan 0.000 0.512 11 D N 0.482 120.958 120.400 0.126 0.000 2.271 11 D HA 0.052 4.692 4.640 0.000 0.000 0.207 11 D C 0.764 176.930 176.300 -0.224 0.000 0.983 11 D CA 0.847 54.816 54.000 -0.051 0.000 0.878 11 D CB -0.100 40.634 40.800 -0.109 0.000 0.920 11 D HN 0.417 nan 8.370 nan 0.000 0.479 12 F N -0.210 119.743 119.950 0.006 0.000 2.458 12 F HA 0.521 5.048 4.527 0.000 0.000 0.330 12 F C 0.852 176.673 175.800 0.034 0.000 1.082 12 F CA -1.230 56.755 58.000 -0.024 0.000 0.995 12 F CB 1.220 40.165 39.000 -0.091 0.000 1.170 12 F HN -0.249 nan 8.300 nan 0.000 0.478 13 A N 1.876 124.817 122.820 0.201 0.000 2.325 13 A HA 0.175 4.495 4.320 0.000 0.000 0.260 13 A C 1.177 178.876 177.584 0.192 0.000 1.133 13 A CA -0.152 51.986 52.037 0.169 0.000 0.801 13 A CB 0.197 19.276 19.000 0.132 0.000 1.092 13 A HN 0.914 nan 8.150 nan 0.000 0.504 14 E N -0.996 119.313 120.200 0.182 0.000 2.285 14 E HA -0.011 4.339 4.350 0.000 0.000 0.194 14 E C -0.275 176.417 176.600 0.153 0.000 0.997 14 E CA 0.850 57.348 56.400 0.163 0.000 0.845 14 E CB 0.086 29.874 29.700 0.146 0.000 0.782 14 E HN 0.608 nan 8.360 nan 0.000 0.491 15 T N 1.183 115.830 114.554 0.155 0.000 2.779 15 T HA 0.402 4.752 4.350 0.000 0.000 0.280 15 T C -0.520 174.240 174.700 0.100 0.000 0.987 15 T CA -0.473 61.700 62.100 0.123 0.000 0.966 15 T CB 2.232 71.172 68.868 0.121 0.000 0.933 15 T HN -0.248 nan 8.240 nan 0.000 0.442 16 V N 4.880 124.836 119.914 0.070 0.000 2.531 16 V HA 0.439 4.560 4.120 0.000 0.000 0.301 16 V C -0.315 175.798 176.094 0.031 0.000 1.034 16 V CA -0.937 61.399 62.300 0.060 0.000 0.865 16 V CB 1.632 33.462 31.823 0.012 0.000 0.995 16 V HN 0.753 nan 8.190 nan 0.000 0.424 17 L N 5.858 127.095 121.223 0.023 0.000 2.276 17 L HA 0.617 4.957 4.340 0.000 0.000 0.286 17 L C -0.196 176.679 176.870 0.009 0.000 1.061 17 L CA -0.064 54.778 54.840 0.002 0.000 0.807 17 L CB 1.015 43.048 42.059 -0.043 0.000 1.177 17 L HN 0.503 nan 8.230 nan 0.000 0.429 18 M N 4.055 123.671 119.600 0.026 0.000 2.465 18 M HA 0.561 5.041 4.480 0.000 0.000 0.316 18 M C -0.606 175.690 176.300 -0.007 0.000 1.121 18 M CA -0.576 54.734 55.300 0.017 0.000 0.934 18 M CB 2.243 34.916 32.600 0.121 0.000 1.692 18 M HN 0.755 nan 8.290 nan 0.000 0.444 19 C N -0.850 118.315 119.300 -0.226 0.000 3.213 19 C HA 0.907 5.367 4.460 0.000 0.000 0.319 19 C C 1.242 175.724 174.990 -0.846 0.000 1.386 19 C CA -0.208 58.620 59.018 -0.317 0.000 1.494 19 C CB 0.927 28.610 27.740 -0.094 0.000 1.905 19 C HN 1.049 nan 8.230 nan 0.000 0.456 20 G N -0.490 107.961 108.800 -0.582 0.000 2.396 20 G HA2 0.050 4.010 3.960 0.000 0.000 0.214 20 G HA3 0.050 4.010 3.960 0.000 0.000 0.214 20 G C 0.308 175.057 174.900 -0.251 0.000 1.166 20 G CA 1.013 45.846 45.100 -0.444 0.000 0.793 20 G HN 0.884 nan 8.290 nan 0.000 0.533 21 D N 0.978 121.278 120.400 -0.167 0.000 2.338 21 D HA 0.183 4.823 4.640 0.000 0.000 0.255 21 D C -0.900 175.336 176.300 -0.107 0.000 1.237 21 D CA -2.322 51.612 54.000 -0.110 0.000 0.883 21 D CB 1.906 42.657 40.800 -0.081 0.000 1.087 21 D HN 0.069 nan 8.370 nan 0.000 0.485 22 P HA -0.119 nan 4.420 nan 0.000 0.218 22 P C 1.712 178.997 177.300 -0.025 0.000 1.149 22 P CA 0.717 63.776 63.100 -0.068 0.000 0.817 22 P CB 0.296 31.960 31.700 -0.060 0.000 0.785 23 L N -0.794 120.410 121.223 -0.032 0.000 2.265 23 L HA -0.052 4.288 4.340 0.000 0.000 0.215 23 L C 2.997 179.840 176.870 -0.045 0.000 1.117 23 L CA 1.104 55.927 54.840 -0.028 0.000 0.782 23 L CB -0.848 41.187 42.059 -0.041 0.000 0.914 23 L HN -0.058 nan 8.230 nan 0.000 0.441 24 R N 0.474 120.940 120.500 -0.057 0.000 2.090 24 R HA -0.066 4.274 4.340 0.000 0.000 0.228 24 R C 2.442 178.750 176.300 0.013 0.000 1.110 24 R CA 1.111 57.176 56.100 -0.057 0.000 0.973 24 R CB -0.149 30.120 30.300 -0.051 0.000 0.869 24 R HN 0.306 nan 8.270 nan 0.000 0.440 25 A N 1.380 124.206 122.820 0.009 0.000 1.865 25 A HA -0.253 4.067 4.320 0.000 0.000 0.217 25 A C 2.041 179.649 177.584 0.040 0.000 1.191 25 A CA 1.888 53.951 52.037 0.043 0.000 0.623 25 A CB -0.583 18.444 19.000 0.045 0.000 0.826 25 A HN 0.395 nan 8.150 nan 0.000 0.444 26 K N -0.739 119.693 120.400 0.053 0.000 2.044 26 K HA -0.178 4.143 4.320 0.000 0.000 0.210 26 K C 1.841 178.372 176.600 -0.115 0.000 1.049 26 K CA 1.774 58.036 56.287 -0.042 0.000 0.927 26 K CB -0.385 32.145 32.500 0.050 0.000 0.713 26 K HN 0.298 nan 8.250 nan 0.000 0.443 27 L N 1.164 122.359 121.223 -0.047 0.000 2.131 27 L HA -0.079 4.261 4.340 0.000 0.000 0.210 27 L C 1.880 178.786 176.870 0.060 0.000 1.092 27 L CA 1.531 56.352 54.840 -0.030 0.000 0.759 27 L CB -0.140 41.875 42.059 -0.074 0.000 0.903 27 L HN 0.305 nan 8.230 nan 0.000 0.435 28 I N -1.155 119.486 120.570 0.118 0.000 2.500 28 I HA -0.154 4.017 4.170 0.000 0.000 0.252 28 I C 2.484 178.661 176.117 0.099 0.000 1.142 28 I CA 0.864 62.312 61.300 0.247 0.000 1.451 28 I CB -0.488 37.623 38.000 0.186 0.000 1.093 28 I HN 0.280 nan 8.210 nan 0.000 0.430 29 A N 0.645 123.395 122.820 -0.117 0.000 1.898 29 A HA -0.183 4.137 4.320 0.000 0.000 0.216 29 A C 2.172 179.619 177.584 -0.228 0.000 1.181 29 A CA 1.504 53.369 52.037 -0.287 0.000 0.620 29 A CB -0.464 17.983 19.000 -0.922 0.000 0.819 29 A HN 0.424 nan 8.150 nan 0.000 0.442 30 E N -1.088 118.979 120.200 -0.221 0.000 2.216 30 E HA -0.059 4.291 4.350 0.000 0.000 0.192 30 E C 1.578 178.105 176.600 -0.121 0.000 0.988 30 E CA 1.352 57.657 56.400 -0.158 0.000 0.834 30 E CB -0.055 29.560 29.700 -0.143 0.000 0.772 30 E HN 0.567 nan 8.360 nan 0.000 0.479 31 T N -0.849 113.633 114.554 -0.119 0.000 3.023 31 T HA 0.046 4.397 4.350 0.000 0.000 0.249 31 T C 0.801 175.256 174.700 -0.407 0.000 1.050 31 T CA 0.509 62.442 62.100 -0.279 0.000 1.088 31 T CB 0.127 68.758 68.868 -0.395 0.000 0.946 31 T HN 0.181 nan 8.240 nan 0.000 0.480 32 Y N 0.005 120.317 120.300 0.020 0.000 2.423 32 Y HA 0.476 5.027 4.550 0.000 0.000 0.257 32 Y C 0.523 176.501 175.900 0.130 0.000 1.087 32 Y CA -0.494 57.653 58.100 0.077 0.000 1.258 32 Y CB 0.651 39.111 38.460 0.000 0.000 1.237 32 Y HN -0.006 nan 8.280 nan 0.000 0.517 33 L N 2.833 124.161 121.223 0.176 0.000 2.307 33 L HA 0.278 4.618 4.340 0.000 0.000 0.282 33 L C -0.007 176.901 176.870 0.064 0.000 1.051 33 L CA -0.655 54.263 54.840 0.130 0.000 0.804 33 L CB 1.111 43.204 42.059 0.058 0.000 1.197 33 L HN 0.210 nan 8.230 nan 0.000 0.431 34 E N 2.304 122.538 120.200 0.057 0.000 2.266 34 E HA 0.188 4.538 4.350 0.000 0.000 0.277 34 E C -0.678 175.928 176.600 0.010 0.000 1.018 34 E CA -0.707 55.701 56.400 0.014 0.000 0.840 34 E CB 0.828 30.526 29.700 -0.003 0.000 1.082 34 E HN 0.578 nan 8.360 nan 0.000 0.395 35 N N 1.215 119.915 118.700 0.000 0.000 2.681 35 N HA -0.122 4.618 4.740 0.000 0.000 0.259 35 N C -2.675 172.845 175.510 0.016 0.000 1.066 35 N CA 0.156 53.209 53.050 0.005 0.000 0.717 35 N CB -1.010 37.478 38.487 0.002 0.000 0.885 35 N HN 0.451 nan 8.380 nan 0.000 0.547 36 P HA 0.141 nan 4.420 nan 0.000 0.276 36 P C -0.440 176.931 177.300 0.118 0.000 1.253 36 P CA 0.221 63.356 63.100 0.058 0.000 0.766 36 P CB 0.851 32.530 31.700 -0.035 0.000 0.845 37 K N 2.744 123.216 120.400 0.120 0.000 2.244 37 K HA 0.331 4.651 4.320 0.000 0.000 0.260 37 K C -0.576 176.042 176.600 0.031 0.000 0.951 37 K CA -1.170 55.157 56.287 0.066 0.000 0.826 37 K CB 1.607 34.097 32.500 -0.018 0.000 1.108 37 K HN 0.326 nan 8.250 nan 0.000 0.433 38 L N 5.559 126.740 121.223 -0.070 0.000 2.485 38 L HA -0.003 4.337 4.340 0.000 0.000 0.279 38 L C 0.734 177.409 176.870 -0.325 0.000 1.124 38 L CA 0.463 55.043 54.840 -0.433 0.000 0.888 38 L CB 0.491 42.343 42.059 -0.344 0.000 1.217 38 L HN 0.519 nan 8.230 nan 0.000 0.464 39 V N 1.471 121.147 119.914 -0.397 0.000 3.644 39 V HA 0.422 4.543 4.120 0.000 0.000 0.267 39 V C 0.406 176.344 176.094 -0.259 0.000 1.277 39 V CA 0.310 62.403 62.300 -0.346 0.000 1.096 39 V CB -0.408 31.092 31.823 -0.539 0.000 0.828 39 V HN 0.847 nan 8.190 nan 0.000 0.446 40 N N 0.983 119.532 118.700 -0.252 0.000 2.503 40 N HA 0.315 5.055 4.740 0.000 0.000 0.287 40 N C -0.930 174.497 175.510 -0.138 0.000 1.096 40 N CA -0.196 52.785 53.050 -0.115 0.000 0.936 40 N CB 1.505 39.997 38.487 0.008 0.000 1.570 40 N HN 0.180 nan 8.380 nan 0.000 0.504 41 N N 2.741 121.391 118.700 -0.084 0.000 2.305 41 N HA 0.119 4.859 4.740 0.000 0.000 0.248 41 N C -0.841 174.661 175.510 -0.014 0.000 1.290 41 N CA -0.121 52.884 53.050 -0.074 0.000 0.873 41 N CB 0.917 39.350 38.487 -0.090 0.000 1.261 41 N HN 0.184 nan 8.380 nan 0.000 0.504 42 V N 1.842 121.771 119.914 0.025 0.000 2.694 42 V HA 0.001 4.121 4.120 0.000 0.000 0.306 42 V C 1.091 177.237 176.094 0.086 0.000 1.054 42 V CA 0.581 62.920 62.300 0.065 0.000 1.161 42 V CB 0.486 32.373 31.823 0.107 0.000 0.916 42 V HN 0.510 nan 8.190 nan 0.000 0.490 43 R N 2.744 123.291 120.500 0.078 0.000 3.875 43 R HA -0.214 4.126 4.340 0.000 0.000 0.321 43 R C 1.196 177.526 176.300 0.051 0.000 1.196 43 R CA 0.678 56.828 56.100 0.083 0.000 0.868 43 R CB -1.907 28.480 30.300 0.146 0.000 1.333 43 R HN 1.560 nan 8.270 nan 0.000 0.522 44 G N 0.038 108.852 108.800 0.022 0.000 2.153 44 G HA2 -0.331 3.629 3.960 0.000 0.000 0.252 44 G HA3 -0.331 3.629 3.960 0.000 0.000 0.252 44 G C 0.522 175.409 174.900 -0.021 0.000 0.994 44 G CA 0.231 45.331 45.100 -0.001 0.000 0.698 44 G HN 0.337 nan 8.290 nan 0.000 0.521 45 I N 0.263 120.811 120.570 -0.036 0.000 3.291 45 I HA 0.144 4.314 4.170 0.000 0.000 0.279 45 I C 1.286 177.333 176.117 -0.116 0.000 1.294 45 I CA 0.528 61.766 61.300 -0.103 0.000 1.428 45 I CB -0.412 37.481 38.000 -0.179 0.000 1.070 45 I HN 0.418 nan 8.210 nan 0.000 0.478 46 Q N 0.861 120.602 119.800 -0.097 0.000 2.453 46 Q HA -0.155 4.185 4.340 0.000 0.000 0.350 46 Q C 0.285 176.214 176.000 -0.118 0.000 1.447 46 Q CA 0.957 56.699 55.803 -0.101 0.000 0.968 46 Q CB -2.294 26.496 28.738 0.086 0.000 1.175 46 Q HN 0.566 nan 8.270 nan 0.000 0.354 47 G N 0.937 109.596 108.800 -0.234 0.000 2.322 47 G HA2 0.547 4.507 3.960 0.000 0.000 0.309 47 G HA3 0.547 4.507 3.960 0.000 0.000 0.309 47 G C -0.890 173.784 174.900 -0.376 0.000 1.121 47 G CA -0.300 44.721 45.100 -0.132 0.000 0.886 47 G HN 0.204 nan 8.290 nan 0.000 0.447 48 Y N 0.230 120.466 120.300 -0.107 0.000 2.499 48 Y HA 0.590 5.140 4.550 0.000 0.000 0.347 48 Y C 0.591 176.389 175.900 -0.171 0.000 0.987 48 Y CA -0.695 57.321 58.100 -0.140 0.000 1.044 48 Y CB 2.835 41.253 38.460 -0.070 0.000 1.245 48 Y HN 0.459 nan 8.280 nan 0.000 0.461 49 T N 1.246 115.783 114.554 -0.028 0.000 2.856 49 T HA 0.789 5.140 4.350 0.000 0.000 0.283 49 T C 0.043 174.753 174.700 0.017 0.000 1.008 49 T CA -0.526 61.547 62.100 -0.045 0.000 0.997 49 T CB 1.719 70.499 68.868 -0.148 0.000 0.992 49 T HN 0.979 nan 8.240 nan 0.000 0.454 50 G N 1.294 110.111 108.800 0.028 0.000 2.694 50 G HA2 0.729 4.689 3.960 0.000 0.000 0.246 50 G HA3 0.729 4.689 3.960 0.000 0.000 0.246 50 G C -0.946 173.977 174.900 0.039 0.000 1.205 50 G CA -0.285 44.834 45.100 0.032 0.000 0.891 50 G HN 0.930 nan 8.290 nan 0.000 0.515 51 T N -2.939 111.645 114.554 0.050 0.000 2.883 51 T HA 0.673 5.023 4.350 0.000 0.000 0.296 51 T C -1.767 173.011 174.700 0.130 0.000 1.117 51 T CA -0.650 61.484 62.100 0.057 0.000 1.006 51 T CB 2.396 71.270 68.868 0.011 0.000 1.191 51 T HN 1.242 nan 8.240 nan 0.000 0.508 52 Y N 0.905 121.186 120.300 -0.032 0.000 2.307 52 Y HA 0.415 4.965 4.550 0.000 0.000 0.323 52 Y C -0.110 175.770 175.900 -0.033 0.000 1.100 52 Y CA -0.806 57.284 58.100 -0.017 0.000 1.140 52 Y CB 1.054 39.509 38.460 -0.009 0.000 1.159 52 Y HN 0.921 nan 8.280 nan 0.000 0.436 53 K N 4.830 124.943 120.400 -0.477 0.000 3.148 53 K HA -0.253 4.067 4.320 0.000 0.000 0.267 53 K C 0.985 177.494 176.600 -0.152 0.000 0.996 53 K CA 1.059 57.147 56.287 -0.331 0.000 0.737 53 K CB -1.668 30.599 32.500 -0.388 0.000 1.308 53 K HN 1.435 nan 8.250 nan 0.000 0.470 54 G N -0.489 108.246 108.800 -0.109 0.000 2.328 54 G HA2 -0.348 3.612 3.960 0.000 0.000 0.256 54 G HA3 -0.348 3.612 3.960 0.000 0.000 0.256 54 G C 0.054 174.908 174.900 -0.076 0.000 1.014 54 G CA 0.791 45.849 45.100 -0.070 0.000 0.620 54 G HN 0.226 nan 8.290 nan 0.000 0.530 55 K N 1.855 122.194 120.400 -0.102 0.000 2.249 55 K HA 0.451 4.772 4.320 0.000 0.000 0.280 55 K C -2.383 174.138 176.600 -0.132 0.000 1.033 55 K CA -2.227 53.932 56.287 -0.213 0.000 0.946 55 K CB 1.269 33.608 32.500 -0.268 0.000 1.005 55 K HN 0.201 nan 8.250 nan 0.000 0.469 56 P HA 0.247 nan 4.420 nan 0.000 0.271 56 P C -0.549 176.754 177.300 0.006 0.000 1.216 56 P CA -0.296 62.788 63.100 -0.027 0.000 0.771 56 P CB 0.612 32.333 31.700 0.035 0.000 0.864 57 I N 1.547 122.141 120.570 0.041 0.000 2.775 57 I HA 0.271 4.441 4.170 0.000 0.000 0.295 57 I C -0.673 175.481 176.117 0.061 0.000 1.287 57 I CA 0.004 61.335 61.300 0.052 0.000 1.029 57 I CB 2.186 40.210 38.000 0.039 0.000 1.282 57 I HN 0.196 nan 8.210 nan 0.000 0.426 58 S N 3.718 119.468 115.700 0.085 0.000 2.648 58 S HA 0.886 5.356 4.470 0.000 0.000 0.305 58 S C -1.356 173.306 174.600 0.102 0.000 1.094 58 S CA -0.668 57.596 58.200 0.107 0.000 0.983 58 S CB 2.374 65.706 63.200 0.220 0.000 1.101 58 S HN 0.519 nan 8.310 nan 0.000 0.514 59 V N 2.394 122.384 119.914 0.126 0.000 2.888 59 V HA 0.803 4.923 4.120 0.000 0.000 0.309 59 V C -1.429 174.742 176.094 0.130 0.000 1.114 59 V CA -0.474 61.886 62.300 0.100 0.000 0.940 59 V CB 1.905 33.772 31.823 0.072 0.000 1.021 59 V HN 0.959 nan 8.190 nan 0.000 0.426 60 M N 4.009 123.640 119.600 0.052 0.000 2.578 60 M HA 0.732 5.212 4.480 0.000 0.000 0.276 60 M C -0.121 176.097 176.300 -0.137 0.000 1.245 60 M CA -0.176 55.115 55.300 -0.015 0.000 0.871 60 M CB 2.293 34.880 32.600 -0.021 0.000 1.722 60 M HN 0.891 nan 8.290 nan 0.000 0.473 61 G N -0.114 108.556 108.800 -0.217 0.000 2.537 61 G HA2 0.404 4.364 3.960 0.000 0.000 0.273 61 G HA3 0.404 4.364 3.960 0.000 0.000 0.273 61 G C -0.368 174.274 174.900 -0.430 0.000 1.189 61 G CA -0.157 44.752 45.100 -0.318 0.000 0.881 61 G HN 0.983 nan 8.290 nan 0.000 0.535 62 H N -1.443 117.504 119.070 -0.205 0.000 2.893 62 H HA 0.462 5.018 4.556 0.000 0.000 0.270 62 H C 1.097 176.457 175.328 0.054 0.000 1.095 62 H CA -0.359 55.605 56.048 -0.140 0.000 1.186 62 H CB -0.242 29.511 29.762 -0.015 0.000 1.562 62 H HN 1.222 nan 8.280 nan 0.000 0.536 63 G N 0.966 109.837 108.800 0.119 0.000 2.855 63 G HA2 -0.251 3.709 3.960 0.000 0.000 0.352 63 G HA3 -0.251 3.709 3.960 0.000 0.000 0.352 63 G C -0.386 174.657 174.900 0.238 0.000 1.415 63 G CA -0.206 44.992 45.100 0.164 0.000 0.871 63 G HN 0.371 nan 8.290 nan 0.000 0.543 64 M N 1.224 120.890 119.600 0.111 0.000 2.157 64 M HA 0.556 5.037 4.480 0.000 0.000 0.354 64 M C 0.715 177.036 176.300 0.034 0.000 1.170 64 M CA 0.705 56.050 55.300 0.076 0.000 1.060 64 M CB 1.076 33.680 32.600 0.006 0.000 1.615 64 M HN 2.445 nan 8.290 nan 0.000 0.460 65 G N 1.641 110.439 108.800 -0.002 0.000 2.674 65 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 65 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 65 G C -0.214 174.631 174.900 -0.092 0.000 1.195 65 G CA -1.085 43.986 45.100 -0.048 0.000 0.776 65 G HN 0.665 nan 8.290 nan 0.000 0.654 66 L N 1.679 122.830 121.223 -0.120 0.000 2.021 66 L HA -0.036 4.304 4.340 0.000 0.000 0.215 66 L C 0.509 177.310 176.870 -0.116 0.000 1.074 66 L CA 3.214 57.968 54.840 -0.143 0.000 0.760 66 L CB -0.960 41.011 42.059 -0.147 0.000 0.889 66 L HN 0.564 nan 8.230 nan 0.000 0.433 67 P HA -0.165 nan 4.420 nan 0.000 0.216 67 P C 1.980 179.210 177.300 -0.117 0.000 1.150 67 P CA 1.635 64.678 63.100 -0.094 0.000 0.837 67 P CB 0.039 31.694 31.700 -0.075 0.000 0.786 68 S N -1.209 114.438 115.700 -0.088 0.000 2.357 68 S HA -0.082 4.388 4.470 0.000 0.000 0.221 68 S C 1.825 176.409 174.600 -0.027 0.000 1.031 68 S CA 0.616 58.771 58.200 -0.075 0.000 0.982 68 S CB -0.938 62.292 63.200 0.050 0.000 0.853 68 S HN 0.004 nan 8.310 nan 0.000 0.458 69 I N 0.746 121.295 120.570 -0.036 0.000 2.614 69 I HA -0.150 4.020 4.170 0.000 0.000 0.258 69 I C 1.938 178.017 176.117 -0.063 0.000 1.189 69 I CA 0.903 62.175 61.300 -0.047 0.000 1.462 69 I CB -0.214 37.600 38.000 -0.310 0.000 1.092 69 I HN 0.396 nan 8.210 nan 0.000 0.442 70 C N 0.631 119.870 119.300 -0.101 0.000 2.422 70 C HA -0.122 4.338 4.460 0.000 0.000 0.279 70 C C 2.554 177.481 174.990 -0.105 0.000 1.305 70 C CA 0.719 59.685 59.018 -0.086 0.000 1.757 70 C CB -0.867 26.821 27.740 -0.087 0.000 1.962 70 C HN 0.518 nan 8.230 nan 0.000 0.499 71 I N -0.694 119.748 120.570 -0.213 0.000 2.163 71 I HA -0.197 3.973 4.170 0.000 0.000 0.240 71 I C 2.253 178.210 176.117 -0.266 0.000 1.081 71 I CA 1.833 62.935 61.300 -0.331 0.000 1.353 71 I CB -0.373 37.206 38.000 -0.701 0.000 1.054 71 I HN 0.300 nan 8.210 nan 0.000 0.407 72 Y N 0.404 120.634 120.300 -0.116 0.000 2.243 72 Y HA -0.057 4.493 4.550 0.000 0.000 0.293 72 Y C 2.578 178.377 175.900 -0.168 0.000 1.124 72 Y CA 0.969 59.000 58.100 -0.115 0.000 1.159 72 Y CB -0.891 37.514 38.460 -0.092 0.000 1.008 72 Y HN 0.086 nan 8.280 nan 0.000 0.527 73 A N 0.114 122.925 122.820 -0.015 0.000 1.902 73 A HA -0.260 4.060 4.320 0.000 0.000 0.217 73 A C 2.154 179.642 177.584 -0.159 0.000 1.181 73 A CA 1.983 53.923 52.037 -0.161 0.000 0.623 73 A CB -0.716 18.254 19.000 -0.050 0.000 0.818 73 A HN 0.528 nan 8.150 nan 0.000 0.443 74 E N -0.066 120.112 120.200 -0.038 0.000 2.072 74 E HA -0.201 4.150 4.350 0.000 0.000 0.191 74 E C 1.873 178.389 176.600 -0.140 0.000 0.985 74 E CA 1.268 57.647 56.400 -0.036 0.000 0.801 74 E CB -0.187 29.551 29.700 0.063 0.000 0.750 74 E HN 0.715 nan 8.360 nan 0.000 0.452 75 E N 0.477 120.640 120.200 -0.062 0.000 2.070 75 E HA -0.232 4.118 4.350 0.000 0.000 0.197 75 E C 2.280 178.877 176.600 -0.004 0.000 1.004 75 E CA 1.504 57.903 56.400 -0.003 0.000 0.805 75 E CB -0.170 29.590 29.700 0.100 0.000 0.744 75 E HN 0.346 nan 8.360 nan 0.000 0.451 76 L N -0.199 120.947 121.223 -0.129 0.000 2.017 76 L HA -0.214 4.126 4.340 0.000 0.000 0.208 76 L C 2.446 179.205 176.870 -0.185 0.000 1.073 76 L CA 1.208 55.922 54.840 -0.211 0.000 0.745 76 L CB -0.507 41.253 42.059 -0.498 0.000 0.894 76 L HN 0.177 nan 8.230 nan 0.000 0.432 77 Y N -1.017 119.142 120.300 -0.235 0.000 2.421 77 Y HA -0.174 4.376 4.550 0.000 0.000 0.292 77 Y C 2.833 178.483 175.900 -0.415 0.000 1.136 77 Y CA 1.205 59.106 58.100 -0.331 0.000 1.255 77 Y CB -0.377 37.769 38.460 -0.524 0.000 0.991 77 Y HN 0.162 nan 8.280 nan 0.000 0.552 78 S N -1.608 113.902 115.700 -0.317 0.000 2.559 78 S HA -0.055 4.416 4.470 0.000 0.000 0.212 78 S C 2.071 176.605 174.600 -0.110 0.000 0.994 78 S CA 1.043 59.102 58.200 -0.236 0.000 0.903 78 S CB -0.661 62.400 63.200 -0.232 0.000 0.861 78 S HN 0.296 nan 8.310 nan 0.000 0.601 79 T N 0.914 115.361 114.554 -0.179 0.000 2.708 79 T HA -0.014 4.336 4.350 0.000 0.000 0.266 79 T C 1.078 175.497 174.700 -0.467 0.000 1.037 79 T CA 1.656 63.541 62.100 -0.359 0.000 1.146 79 T CB -0.467 68.057 68.868 -0.572 0.000 0.865 79 T HN 0.554 nan 8.240 nan 0.000 0.435 80 Y N 0.845 121.119 120.300 -0.043 0.000 2.466 80 Y HA 0.216 4.766 4.550 0.000 0.000 0.272 80 Y C 0.847 176.761 175.900 0.024 0.000 1.169 80 Y CA -0.339 57.761 58.100 0.000 0.000 1.285 80 Y CB 0.186 38.612 38.460 -0.056 0.000 1.078 80 Y HN -0.062 nan 8.280 nan 0.000 0.523 81 K N -1.336 119.121 120.400 0.095 0.000 3.209 81 K HA -0.170 4.150 4.320 0.000 0.000 0.289 81 K C -0.165 176.522 176.600 0.144 0.000 1.191 81 K CA 0.476 56.831 56.287 0.113 0.000 0.851 81 K CB -2.647 29.914 32.500 0.102 0.000 1.242 81 K HN 0.169 nan 8.250 nan 0.000 0.480 82 V N 1.565 121.559 119.914 0.135 0.000 3.032 82 V HA -0.073 4.048 4.120 0.000 0.000 0.307 82 V C 1.832 178.065 176.094 0.233 0.000 1.097 82 V CA 0.592 62.970 62.300 0.130 0.000 1.191 82 V CB 0.726 32.529 31.823 -0.032 0.000 0.964 82 V HN 0.200 nan 8.190 nan 0.000 0.494 83 K N 0.843 121.368 120.400 0.208 0.000 2.399 83 K HA 0.227 4.547 4.320 0.000 0.000 0.196 83 K C 0.126 176.875 176.600 0.248 0.000 1.103 83 K CA 0.418 56.829 56.287 0.206 0.000 0.986 83 K CB 1.003 33.576 32.500 0.122 0.000 0.952 83 K HN 0.731 nan 8.250 nan 0.000 0.541 84 T N 1.360 116.063 114.554 0.248 0.000 3.032 84 T HA 0.510 4.860 4.350 0.000 0.000 0.312 84 T C -0.894 173.914 174.700 0.180 0.000 1.078 84 T CA -0.468 61.761 62.100 0.216 0.000 1.028 84 T CB 1.893 70.842 68.868 0.136 0.000 1.091 84 T HN -0.066 nan 8.240 nan 0.000 0.457 85 I N 3.542 124.233 120.570 0.201 0.000 2.478 85 I HA 0.471 4.641 4.170 0.000 0.000 0.287 85 I C -0.707 175.493 176.117 0.140 0.000 1.042 85 I CA -0.787 60.577 61.300 0.108 0.000 1.067 85 I CB 1.599 39.622 38.000 0.039 0.000 1.233 85 I HN 0.503 nan 8.210 nan 0.000 0.431 86 I N 6.167 126.792 120.570 0.092 0.000 2.321 86 I HA 0.385 4.555 4.170 0.000 0.000 0.291 86 I C 0.417 176.586 176.117 0.087 0.000 0.998 86 I CA -0.647 60.708 61.300 0.091 0.000 1.227 86 I CB 1.200 39.221 38.000 0.034 0.000 1.368 86 I HN 0.509 nan 8.210 nan 0.000 0.466 87 R N 5.629 126.206 120.500 0.128 0.000 2.442 87 R HA 0.335 4.675 4.340 0.000 0.000 0.291 87 R C -0.650 175.697 176.300 0.078 0.000 1.069 87 R CA -0.251 55.929 56.100 0.133 0.000 1.022 87 R CB 0.884 31.275 30.300 0.151 0.000 0.976 87 R HN 0.576 nan 8.270 nan 0.000 0.443 88 V N 2.106 122.056 119.914 0.059 0.000 2.305 88 V HA 0.725 4.845 4.120 0.000 0.000 0.275 88 V C 0.084 176.206 176.094 0.048 0.000 1.020 88 V CA -0.420 61.884 62.300 0.007 0.000 0.811 88 V CB 1.073 32.861 31.823 -0.059 0.000 1.031 88 V HN 0.842 nan 8.190 nan 0.000 0.439 89 G N 3.421 112.256 108.800 0.057 0.000 3.175 89 G HA2 0.856 4.816 3.960 0.000 0.000 0.255 89 G HA3 0.856 4.816 3.960 0.000 0.000 0.255 89 G C -0.315 174.633 174.900 0.081 0.000 1.352 89 G CA -0.124 45.031 45.100 0.092 0.000 1.037 89 G HN 1.007 nan 8.290 nan 0.000 0.556 90 T N -3.143 111.469 114.554 0.096 0.000 2.942 90 T HA 0.652 5.002 4.350 0.000 0.000 0.289 90 T C -0.151 174.617 174.700 0.113 0.000 1.044 90 T CA -0.465 61.690 62.100 0.092 0.000 1.023 90 T CB 1.065 69.987 68.868 0.089 0.000 1.123 90 T HN 1.593 nan 8.240 nan 0.000 0.512 91 C N -0.821 118.543 119.300 0.107 0.000 3.288 91 C HA 0.965 5.425 4.460 0.000 0.000 0.318 91 C C 0.462 175.498 174.990 0.077 0.000 1.356 91 C CA -0.820 58.275 59.018 0.128 0.000 1.359 91 C CB 0.885 28.742 27.740 0.196 0.000 1.688 91 C HN 1.335 nan 8.230 nan 0.000 0.467 92 G N 0.800 109.624 108.800 0.040 0.000 2.325 92 G HA2 0.670 4.630 3.960 0.000 0.000 0.298 92 G HA3 0.670 4.630 3.960 0.000 0.000 0.298 92 G C 0.121 174.945 174.900 -0.126 0.000 1.134 92 G CA 0.265 45.331 45.100 -0.056 0.000 0.876 92 G HN 1.591 nan 8.290 nan 0.000 0.452 93 A N 2.068 124.735 122.820 -0.256 0.000 2.351 93 A HA 0.667 4.987 4.320 0.000 0.000 0.257 93 A C 0.653 177.818 177.584 -0.699 0.000 1.087 93 A CA -0.298 51.506 52.037 -0.389 0.000 0.798 93 A CB 0.635 19.427 19.000 -0.348 0.000 1.033 93 A HN 0.646 nan 8.150 nan 0.000 0.488 94 I N -0.422 119.936 120.570 -0.353 0.000 3.623 94 I HA 0.078 4.248 4.170 0.000 0.000 0.253 94 I C 0.694 176.835 176.117 0.041 0.000 1.144 94 I CA -0.074 61.115 61.300 -0.185 0.000 1.461 94 I CB -0.105 37.884 38.000 -0.018 0.000 1.575 94 I HN 0.702 nan 8.210 nan 0.000 0.445 95 D N 2.408 122.877 120.400 0.115 0.000 2.583 95 D HA -0.102 4.538 4.640 0.000 0.000 0.232 95 D C 1.018 177.453 176.300 0.224 0.000 1.128 95 D CA 0.453 54.565 54.000 0.187 0.000 0.859 95 D CB 0.931 41.836 40.800 0.176 0.000 1.169 95 D HN 0.091 nan 8.370 nan 0.000 0.481 96 M N 2.577 122.296 119.600 0.197 0.000 2.394 96 M HA -0.102 4.378 4.480 0.000 0.000 0.264 96 M C 0.774 177.101 176.300 0.046 0.000 1.073 96 M CA 0.924 56.309 55.300 0.143 0.000 1.111 96 M CB -0.293 32.385 32.600 0.130 0.000 1.401 96 M HN 0.376 nan 8.290 nan 0.000 0.448 97 D N 0.198 120.643 120.400 0.076 0.000 2.328 97 D HA 0.189 4.829 4.640 0.000 0.000 0.226 97 D C 0.426 176.768 176.300 0.069 0.000 1.066 97 D CA 0.278 54.327 54.000 0.082 0.000 0.861 97 D CB 0.880 41.733 40.800 0.089 0.000 0.912 97 D HN 0.235 nan 8.370 nan 0.000 0.521 98 I N 1.053 121.624 120.570 0.001 0.000 2.392 98 I HA 0.213 4.383 4.170 0.000 0.000 0.295 98 I C 0.418 176.470 176.117 -0.108 0.000 0.985 98 I CA -0.334 60.988 61.300 0.037 0.000 1.221 98 I CB 1.431 39.478 38.000 0.077 0.000 1.366 98 I HN -0.114 nan 8.210 nan 0.000 0.467 99 H N 2.860 122.037 119.070 0.179 0.000 2.834 99 H HA 0.290 4.846 4.556 0.000 0.000 0.369 99 H C -0.306 175.113 175.328 0.151 0.000 1.174 99 H CA -0.583 55.576 56.048 0.186 0.000 1.165 99 H CB 2.151 31.990 29.762 0.130 0.000 1.820 99 H HN 0.414 nan 8.280 nan 0.000 0.558 100 T N 2.587 117.312 114.554 0.285 0.000 2.905 100 T HA -0.078 4.272 4.350 0.000 0.000 0.299 100 T C 0.886 175.675 174.700 0.149 0.000 1.024 100 T CA 0.502 62.715 62.100 0.188 0.000 1.151 100 T CB 0.005 68.980 68.868 0.178 0.000 0.987 100 T HN 0.473 nan 8.240 nan 0.000 0.535 101 R N 0.956 121.524 120.500 0.114 0.000 3.963 101 R HA -0.119 4.221 4.340 0.000 0.000 0.394 101 R C -0.348 176.000 176.300 0.080 0.000 1.131 101 R CA 0.431 56.587 56.100 0.092 0.000 1.059 101 R CB -2.028 28.325 30.300 0.089 0.000 1.614 101 R HN 0.699 nan 8.270 nan 0.000 0.546 102 D N -0.518 119.936 120.400 0.091 0.000 2.354 102 D HA 0.470 5.110 4.640 0.000 0.000 0.247 102 D C 0.516 176.839 176.300 0.038 0.000 1.138 102 D CA -0.143 53.903 54.000 0.077 0.000 0.958 102 D CB 0.688 41.551 40.800 0.105 0.000 1.144 102 D HN 0.094 nan 8.370 nan 0.000 0.458 103 I N 1.180 121.759 120.570 0.014 0.000 2.406 103 I HA 0.277 4.447 4.170 0.000 0.000 0.290 103 I C -0.705 175.382 176.117 -0.049 0.000 0.999 103 I CA -0.736 60.548 61.300 -0.027 0.000 1.124 103 I CB 1.788 39.762 38.000 -0.043 0.000 1.289 103 I HN -0.048 nan 8.210 nan 0.000 0.441 104 V N 7.405 127.255 119.914 -0.107 0.000 2.581 104 V HA 0.507 4.627 4.120 0.000 0.000 0.303 104 V C -0.133 175.776 176.094 -0.308 0.000 1.041 104 V CA -0.563 61.644 62.300 -0.155 0.000 0.907 104 V CB 2.174 33.917 31.823 -0.133 0.000 0.994 104 V HN 0.458 nan 8.190 nan 0.000 0.442 105 I N 4.138 124.579 120.570 -0.215 0.000 2.436 105 I HA 0.442 4.612 4.170 0.000 0.000 0.289 105 I C -1.163 174.933 176.117 -0.036 0.000 1.010 105 I CA -0.360 60.827 61.300 -0.187 0.000 1.098 105 I CB 1.780 39.736 38.000 -0.073 0.000 1.266 105 I HN 0.376 nan 8.210 nan 0.000 0.434 106 F N 3.882 123.890 119.950 0.097 0.000 2.411 106 F HA 0.219 4.746 4.527 0.000 0.000 0.355 106 F C 1.670 177.522 175.800 0.086 0.000 1.117 106 F CA -1.109 56.971 58.000 0.135 0.000 1.139 106 F CB 1.257 40.407 39.000 0.250 0.000 1.120 106 F HN 0.507 nan 8.300 nan 0.000 0.493 107 T N -1.582 113.135 114.554 0.272 0.000 2.942 107 T HA 0.131 4.482 4.350 0.000 0.000 0.265 107 T C 0.609 175.352 174.700 0.071 0.000 1.062 107 T CA 0.900 63.071 62.100 0.119 0.000 1.139 107 T CB -0.155 68.770 68.868 0.096 0.000 0.883 107 T HN 0.560 nan 8.240 nan 0.000 0.468 108 S N -0.467 115.336 115.700 0.172 0.000 2.656 108 S HA 0.671 5.141 4.470 0.000 0.000 0.265 108 S C -1.992 172.727 174.600 0.198 0.000 1.132 108 S CA -0.793 57.537 58.200 0.217 0.000 0.819 108 S CB 1.171 64.438 63.200 0.112 0.000 1.119 108 S HN 1.037 nan 8.310 nan 0.000 0.476 109 A N 0.372 123.311 122.820 0.198 0.000 2.402 109 A HA 0.859 5.180 4.320 0.000 0.000 0.291 109 A C 0.348 177.952 177.584 0.033 0.000 1.051 109 A CA -0.241 51.798 52.037 0.003 0.000 0.716 109 A CB 0.826 19.709 19.000 -0.196 0.000 1.223 109 A HN 1.802 nan 8.150 nan 0.000 0.425 110 G N 0.257 109.161 108.800 0.174 0.000 2.684 110 G HA2 0.528 4.488 3.960 0.000 0.000 0.255 110 G HA3 0.528 4.488 3.960 0.000 0.000 0.255 110 G C 0.038 174.701 174.900 -0.394 0.000 1.219 110 G CA 0.627 45.817 45.100 0.149 0.000 0.901 110 G HN 1.266 nan 8.290 nan 0.000 0.548 111 T N -2.072 112.249 114.554 -0.388 0.000 2.886 111 T HA 0.275 4.625 4.350 0.000 0.000 0.330 111 T C 0.387 174.928 174.700 -0.265 0.000 1.488 111 T CA -0.243 61.429 62.100 -0.712 0.000 1.054 111 T CB 0.810 69.436 68.868 -0.402 0.000 1.348 111 T HN 0.735 nan 8.240 nan 0.000 0.489 112 N N 1.579 120.143 118.700 -0.227 0.000 2.235 112 N HA 0.174 4.914 4.740 0.000 0.000 0.209 112 N C 0.656 176.138 175.510 -0.046 0.000 1.122 112 N CA -0.628 52.428 53.050 0.010 0.000 0.845 112 N CB 0.572 39.154 38.487 0.158 0.000 1.004 112 N HN 0.344 nan 8.380 nan 0.000 0.499 113 S N 0.842 116.475 115.700 -0.112 0.000 2.608 113 S HA 0.062 4.532 4.470 0.000 0.000 0.261 113 S C 0.911 175.479 174.600 -0.054 0.000 1.314 113 S CA -0.270 57.879 58.200 -0.085 0.000 0.992 113 S CB 1.435 64.562 63.200 -0.120 0.000 0.935 113 S HN 0.311 nan 8.310 nan 0.000 0.564 114 K N 1.566 121.941 120.400 -0.041 0.000 2.367 114 K HA 0.313 4.633 4.320 0.000 0.000 0.194 114 K C 1.666 178.248 176.600 -0.030 0.000 1.027 114 K CA 0.030 56.301 56.287 -0.026 0.000 1.075 114 K CB -0.116 32.373 32.500 -0.020 0.000 0.845 114 K HN 0.675 nan 8.250 nan 0.000 0.529 115 I N 1.552 122.091 120.570 -0.051 0.000 2.118 115 I HA -0.402 3.769 4.170 0.000 0.000 0.241 115 I C 1.228 177.312 176.117 -0.055 0.000 1.070 115 I CA 1.786 63.051 61.300 -0.059 0.000 1.327 115 I CB -0.269 37.679 38.000 -0.085 0.000 1.034 115 I HN 0.319 nan 8.210 nan 0.000 0.405 116 N N -0.057 118.602 118.700 -0.068 0.000 2.396 116 N HA -0.075 4.665 4.740 0.000 0.000 0.180 116 N C 1.848 177.405 175.510 0.078 0.000 1.028 116 N CA 0.351 53.366 53.050 -0.058 0.000 0.893 116 N CB -0.029 38.374 38.487 -0.141 0.000 0.967 116 N HN 0.262 nan 8.380 nan 0.000 0.440 117 R N 0.788 121.325 120.500 0.062 0.000 2.096 117 R HA -0.020 4.320 4.340 0.000 0.000 0.235 117 R C 1.940 178.264 176.300 0.039 0.000 1.127 117 R CA 0.974 57.116 56.100 0.070 0.000 0.968 117 R CB -0.285 30.030 30.300 0.026 0.000 0.861 117 R HN 0.293 nan 8.270 nan 0.000 0.440 118 I N 0.303 120.883 120.570 0.017 0.000 2.252 118 I HA -0.251 3.920 4.170 0.000 0.000 0.245 118 I C 2.199 178.337 176.117 0.036 0.000 1.102 118 I CA 1.302 62.606 61.300 0.008 0.000 1.385 118 I CB -0.188 37.807 38.000 -0.007 0.000 1.064 118 I HN 0.106 nan 8.210 nan 0.000 0.414 119 R N -0.281 120.253 120.500 0.056 0.000 2.235 119 R HA -0.061 4.279 4.340 0.000 0.000 0.213 119 R C 0.897 177.347 176.300 0.249 0.000 1.059 119 R CA 0.953 57.108 56.100 0.092 0.000 0.997 119 R CB 0.037 30.348 30.300 0.019 0.000 0.884 119 R HN 0.289 nan 8.270 nan 0.000 0.462 120 F N 0.187 120.161 119.950 0.040 0.000 2.677 120 F HA 0.274 4.801 4.527 0.000 0.000 0.388 120 F C -0.136 175.685 175.800 0.036 0.000 1.400 120 F CA -0.501 57.562 58.000 0.104 0.000 1.162 120 F CB 0.406 39.552 39.000 0.243 0.000 1.135 120 F HN -0.137 nan 8.300 nan 0.000 0.516 121 M N 1.603 121.116 119.600 -0.145 0.000 2.461 121 M HA -0.328 4.153 4.480 0.000 0.000 0.203 121 M C 0.392 176.328 176.300 -0.606 0.000 0.428 121 M CA 1.495 56.608 55.300 -0.313 0.000 0.509 121 M CB -1.363 31.066 32.600 -0.285 0.000 1.851 121 M HN 0.535 nan 8.290 nan 0.000 0.834 122 D N -1.082 119.108 120.400 -0.349 0.000 3.059 122 D HA -0.176 4.464 4.640 0.000 0.000 0.220 122 D C -0.142 175.945 176.300 -0.354 0.000 1.169 122 D CA 1.592 55.413 54.000 -0.297 0.000 0.902 122 D CB -0.167 40.477 40.800 -0.259 0.000 1.116 122 D HN 0.732 nan 8.370 nan 0.000 0.417 123 H N -0.109 118.934 119.070 -0.045 0.000 2.497 123 H HA 0.450 5.006 4.556 0.000 0.000 0.348 123 H C -0.001 175.475 175.328 0.247 0.000 1.335 123 H CA -0.264 55.788 56.048 0.007 0.000 1.395 123 H CB 0.324 29.956 29.762 -0.218 0.000 1.658 123 H HN -0.011 nan 8.280 nan 0.000 0.613 124 D N 0.666 121.306 120.400 0.400 0.000 2.339 124 D HA 0.081 4.722 4.640 0.000 0.000 0.241 124 D C -0.539 176.003 176.300 0.403 0.000 1.183 124 D CA 0.054 54.246 54.000 0.320 0.000 0.859 124 D CB -0.194 40.722 40.800 0.193 0.000 1.067 124 D HN 0.300 nan 8.370 nan 0.000 0.484 125 Y N 4.210 124.631 120.300 0.202 0.000 2.326 125 Y HA 0.373 4.924 4.550 0.000 0.000 0.337 125 Y C -1.973 173.893 175.900 -0.056 0.000 1.023 125 Y CA -2.196 55.844 58.100 -0.100 0.000 1.143 125 Y CB 1.243 39.545 38.460 -0.262 0.000 1.183 125 Y HN 0.266 nan 8.280 nan 0.000 0.485 126 P HA 0.250 nan 4.420 nan 0.000 0.284 126 P C -1.162 176.323 177.300 0.309 0.000 1.432 126 P CA -0.286 62.895 63.100 0.135 0.000 0.929 126 P CB 0.835 32.529 31.700 -0.011 0.000 1.158 127 A N 3.874 126.903 122.820 0.350 0.000 2.500 127 A HA 0.334 4.654 4.320 0.000 0.000 0.285 127 A C 0.405 178.234 177.584 0.408 0.000 1.183 127 A CA 0.418 52.677 52.037 0.370 0.000 0.851 127 A CB -0.749 18.379 19.000 0.213 0.000 1.091 127 A HN 0.492 nan 8.150 nan 0.000 0.521 128 T N 2.375 117.079 114.554 0.249 0.000 2.823 128 T HA 0.604 4.954 4.350 0.000 0.000 0.279 128 T C 0.494 174.844 174.700 -0.584 0.000 0.998 128 T CA 0.152 62.222 62.100 -0.050 0.000 0.994 128 T CB 1.621 70.465 68.868 -0.039 0.000 0.960 128 T HN 0.991 nan 8.240 nan 0.000 0.448 129 A N 2.780 124.991 122.820 -1.015 0.000 2.425 129 A HA 0.524 4.844 4.320 0.000 0.000 0.242 129 A C 0.677 178.003 177.584 -0.430 0.000 1.077 129 A CA -0.555 50.758 52.037 -1.206 0.000 0.781 129 A CB -0.048 18.500 19.000 -0.754 0.000 1.020 129 A HN 0.798 nan 8.150 nan 0.000 0.494 130 S N 0.838 116.383 115.700 -0.259 0.000 2.549 130 S HA 0.117 4.587 4.470 0.000 0.000 0.286 130 S C 0.763 175.372 174.600 0.015 0.000 1.314 130 S CA -0.262 57.898 58.200 -0.067 0.000 1.062 130 S CB 0.095 63.281 63.200 -0.024 0.000 0.865 130 S HN 0.615 nan 8.310 nan 0.000 0.498 131 F N 2.759 122.657 119.950 -0.086 0.000 2.065 131 F HA -0.214 4.313 4.527 0.000 0.000 0.298 131 F C 1.796 177.571 175.800 -0.041 0.000 1.112 131 F CA 1.896 59.860 58.000 -0.060 0.000 1.212 131 F CB -0.571 38.401 39.000 -0.046 0.000 0.975 131 F HN 0.570 nan 8.300 nan 0.000 0.476 132 D N -0.042 120.324 120.400 -0.057 0.000 2.154 132 D HA -0.207 4.433 4.640 0.000 0.000 0.190 132 D C 2.499 178.706 176.300 -0.154 0.000 1.003 132 D CA 2.131 56.055 54.000 -0.126 0.000 0.849 132 D CB -0.768 40.017 40.800 -0.023 0.000 0.942 132 D HN 0.238 nan 8.370 nan 0.000 0.446 133 V N 0.417 120.277 119.914 -0.090 0.000 2.307 133 V HA -0.186 3.934 4.120 0.000 0.000 0.245 133 V C 2.689 178.721 176.094 -0.103 0.000 1.045 133 V CA 0.958 63.216 62.300 -0.069 0.000 1.024 133 V CB -0.521 31.288 31.823 -0.024 0.000 0.651 133 V HN 0.053 nan 8.190 nan 0.000 0.449 134 V N -0.787 119.052 119.914 -0.125 0.000 2.324 134 V HA -0.341 3.779 4.120 0.000 0.000 0.250 134 V C 2.562 178.547 176.094 -0.181 0.000 1.060 134 V CA 2.437 64.665 62.300 -0.121 0.000 1.042 134 V CB -0.747 31.029 31.823 -0.079 0.000 0.650 134 V HN 0.659 nan 8.190 nan 0.000 0.450 135 C N -0.155 118.956 119.300 -0.315 0.000 2.432 135 C HA -0.074 4.387 4.460 0.000 0.000 0.277 135 C C 3.073 177.955 174.990 -0.181 0.000 1.249 135 C CA 0.763 59.590 59.018 -0.318 0.000 1.725 135 C CB -1.309 26.137 27.740 -0.491 0.000 2.028 135 C HN 0.647 nan 8.230 nan 0.000 0.477 136 A N 0.086 122.818 122.820 -0.147 0.000 1.933 136 A HA -0.100 4.220 4.320 0.000 0.000 0.218 136 A C 2.062 179.600 177.584 -0.078 0.000 1.175 136 A CA 1.448 53.431 52.037 -0.091 0.000 0.628 136 A CB -0.542 18.419 19.000 -0.065 0.000 0.814 136 A HN 0.630 nan 8.150 nan 0.000 0.444 137 L N -0.979 120.194 121.223 -0.083 0.000 2.156 137 L HA -0.100 4.240 4.340 0.000 0.000 0.208 137 L C 2.443 179.270 176.870 -0.072 0.000 1.095 137 L CA 0.639 55.435 54.840 -0.074 0.000 0.770 137 L CB -0.328 41.688 42.059 -0.070 0.000 0.914 137 L HN 0.230 nan 8.230 nan 0.000 0.439 138 V N -0.320 119.547 119.914 -0.078 0.000 2.453 138 V HA -0.241 3.879 4.120 0.000 0.000 0.247 138 V C 2.037 178.097 176.094 -0.056 0.000 1.048 138 V CA 1.675 63.937 62.300 -0.065 0.000 1.049 138 V CB -0.381 31.401 31.823 -0.069 0.000 0.672 138 V HN 0.415 nan 8.190 nan 0.000 0.457 139 D N 0.651 121.014 120.400 -0.063 0.000 2.097 139 D HA -0.130 4.511 4.640 0.000 0.000 0.195 139 D C 2.257 178.534 176.300 -0.038 0.000 0.989 139 D CA 1.687 55.658 54.000 -0.048 0.000 0.827 139 D CB -0.473 40.297 40.800 -0.051 0.000 0.966 139 D HN 0.413 nan 8.370 nan 0.000 0.456 140 A N 1.151 123.946 122.820 -0.042 0.000 1.892 140 A HA -0.139 4.181 4.320 0.000 0.000 0.218 140 A C 2.310 179.872 177.584 -0.037 0.000 1.188 140 A CA 2.639 54.654 52.037 -0.037 0.000 0.631 140 A CB -0.850 18.121 19.000 -0.049 0.000 0.822 140 A HN 0.256 nan 8.150 nan 0.000 0.447 141 A N -0.667 122.127 122.820 -0.044 0.000 2.015 141 A HA -0.094 4.226 4.320 0.000 0.000 0.219 141 A C 2.064 179.632 177.584 -0.027 0.000 1.163 141 A CA 2.008 54.022 52.037 -0.040 0.000 0.646 141 A CB -0.345 18.628 19.000 -0.044 0.000 0.806 141 A HN 0.587 nan 8.150 nan 0.000 0.448 142 K N -0.030 120.355 120.400 -0.025 0.000 2.116 142 K HA -0.076 4.245 4.320 0.000 0.000 0.203 142 K C 1.903 178.496 176.600 -0.012 0.000 1.052 142 K CA 1.365 57.642 56.287 -0.017 0.000 0.952 142 K CB -0.155 32.334 32.500 -0.017 0.000 0.729 142 K HN 0.504 nan 8.250 nan 0.000 0.446 143 E N 0.118 120.310 120.200 -0.013 0.000 2.204 143 E HA -0.135 4.215 4.350 0.000 0.000 0.195 143 E C 1.143 177.741 176.600 -0.004 0.000 0.990 143 E CA 0.940 57.335 56.400 -0.007 0.000 0.821 143 E CB 0.131 29.827 29.700 -0.006 0.000 0.750 143 E HN 0.348 nan 8.360 nan 0.000 0.477 144 L N -0.045 121.173 121.223 -0.008 0.000 2.693 144 L HA 0.221 4.562 4.340 0.000 0.000 0.235 144 L C -0.206 176.662 176.870 -0.004 0.000 1.127 144 L CA -0.099 54.738 54.840 -0.004 0.000 0.914 144 L CB -0.058 41.995 42.059 -0.010 0.000 1.193 144 L HN 0.066 nan 8.230 nan 0.000 0.502 145 N N 0.560 119.256 118.700 -0.006 0.000 2.727 145 N HA -0.200 4.540 4.740 0.000 0.000 0.249 145 N C -0.599 174.908 175.510 -0.004 0.000 1.048 145 N CA 0.469 53.517 53.050 -0.004 0.000 0.714 145 N CB -1.306 37.181 38.487 0.000 0.000 0.959 145 N HN 0.303 nan 8.380 nan 0.000 0.544 146 I N 0.666 121.230 120.570 -0.011 0.000 2.339 146 I HA 0.393 4.563 4.170 0.000 0.000 0.290 146 I C -1.901 174.209 176.117 -0.012 0.000 0.994 146 I CA -1.977 59.316 61.300 -0.012 0.000 1.191 146 I CB 1.310 39.296 38.000 -0.024 0.000 1.343 146 I HN -0.138 nan 8.210 nan 0.000 0.458 147 P HA 0.418 nan 4.420 nan 0.000 0.282 147 P C -1.191 176.107 177.300 -0.004 0.000 1.249 147 P CA -0.390 62.710 63.100 0.000 0.000 0.806 147 P CB 1.776 33.483 31.700 0.011 0.000 0.984 148 A N 2.428 125.244 122.820 -0.007 0.000 2.402 148 A HA 0.515 4.836 4.320 0.000 0.000 0.291 148 A C -0.569 177.013 177.584 -0.004 0.000 1.051 148 A CA -0.749 51.278 52.037 -0.016 0.000 0.716 148 A CB 0.950 19.929 19.000 -0.035 0.000 1.223 148 A HN 0.335 nan 8.150 nan 0.000 0.425 149 K N 0.628 121.031 120.400 0.006 0.000 2.270 149 K HA 0.529 4.849 4.320 0.000 0.000 0.276 149 K C -0.398 176.215 176.600 0.022 0.000 1.023 149 K CA 0.031 56.331 56.287 0.022 0.000 0.955 149 K CB 1.306 33.831 32.500 0.043 0.000 0.975 149 K HN 0.392 nan 8.250 nan 0.000 0.471 150 V N 1.979 121.915 119.914 0.037 0.000 2.513 150 V HA 0.852 4.972 4.120 0.000 0.000 0.299 150 V C 0.364 176.514 176.094 0.093 0.000 1.035 150 V CA -0.257 62.077 62.300 0.058 0.000 0.889 150 V CB 1.351 33.199 31.823 0.041 0.000 0.988 150 V HN 0.932 nan 8.190 nan 0.000 0.440 151 G N 3.660 112.552 108.800 0.154 0.000 2.322 151 G HA2 0.295 4.255 3.960 0.000 0.000 0.295 151 G HA3 0.295 4.255 3.960 0.000 0.000 0.295 151 G C -1.538 173.479 174.900 0.195 0.000 1.369 151 G CA -1.065 44.121 45.100 0.143 0.000 0.821 151 G HN 0.531 nan 8.290 nan 0.000 0.536 152 K N -0.204 120.222 120.400 0.042 0.000 2.326 152 K HA 0.501 4.821 4.320 0.000 0.000 0.275 152 K C 0.661 177.271 176.600 0.017 0.000 1.018 152 K CA 0.406 56.663 56.287 -0.050 0.000 0.962 152 K CB 1.261 33.508 32.500 -0.422 0.000 0.953 152 K HN 0.695 nan 8.250 nan 0.000 0.475 153 G N 1.318 109.974 108.800 -0.240 0.000 2.820 153 G HA2 0.640 4.601 3.960 0.000 0.000 0.291 153 G HA3 0.640 4.601 3.960 0.000 0.000 0.291 153 G C -1.703 173.236 174.900 0.065 0.000 1.323 153 G CA -0.527 44.315 45.100 -0.431 0.000 1.055 153 G HN 0.482 nan 8.290 nan 0.000 0.520 154 F N 0.170 120.034 119.950 -0.144 0.000 2.573 154 F HA 0.576 5.104 4.527 0.000 0.000 0.316 154 F C -0.427 175.284 175.800 -0.148 0.000 1.148 154 F CA -0.753 57.174 58.000 -0.121 0.000 0.940 154 F CB 2.277 41.145 39.000 -0.220 0.000 1.214 154 F HN 0.319 nan 8.300 nan 0.000 0.448 155 S N 4.045 119.245 115.700 -0.835 0.000 2.448 155 S HA 0.347 4.817 4.470 0.000 0.000 0.320 155 S C -0.198 173.979 174.600 -0.705 0.000 1.071 155 S CA -0.526 57.345 58.200 -0.549 0.000 1.113 155 S CB 1.255 64.184 63.200 -0.451 0.000 0.972 155 S HN 0.716 nan 8.310 nan 0.000 0.465 156 T N 1.291 115.689 114.554 -0.260 0.000 2.928 156 T HA 0.233 4.584 4.350 0.000 0.000 0.284 156 T C 0.497 175.166 174.700 -0.052 0.000 1.008 156 T CA -0.575 61.493 62.100 -0.053 0.000 1.057 156 T CB 0.813 69.793 68.868 0.187 0.000 1.018 156 T HN 0.397 nan 8.240 nan 0.000 0.493 157 D N 1.605 121.989 120.400 -0.026 0.000 2.347 157 D HA 0.164 4.804 4.640 0.000 0.000 0.213 157 D C -0.353 175.966 176.300 0.032 0.000 0.985 157 D CA 0.511 54.502 54.000 -0.014 0.000 0.879 157 D CB 0.138 40.928 40.800 -0.017 0.000 0.919 157 D HN 0.131 nan 8.370 nan 0.000 0.526 158 L N 0.685 121.941 121.223 0.055 0.000 2.427 158 L HA 0.218 4.558 4.340 0.000 0.000 0.264 158 L C 0.267 177.176 176.870 0.065 0.000 0.989 158 L CA -0.653 54.234 54.840 0.077 0.000 0.865 158 L CB 1.047 43.147 42.059 0.068 0.000 1.209 158 L HN -0.126 nan 8.230 nan 0.000 0.430 159 F N 4.108 123.990 119.950 -0.112 0.000 2.113 159 F HA -0.033 4.494 4.527 0.000 0.000 0.297 159 F C 0.413 175.993 175.800 -0.366 0.000 1.103 159 F CA 1.015 58.847 58.000 -0.279 0.000 1.248 159 F CB 0.118 38.860 39.000 -0.429 0.000 0.999 159 F HN 0.370 nan 8.300 nan 0.000 0.475 160 Y N 1.719 122.113 120.300 0.157 0.000 2.600 160 Y HA 0.176 4.727 4.550 0.000 0.000 0.351 160 Y C 0.005 175.908 175.900 0.005 0.000 1.042 160 Y CA -0.913 57.209 58.100 0.036 0.000 1.333 160 Y CB -0.424 38.099 38.460 0.106 0.000 1.172 160 Y HN -0.047 nan 8.280 nan 0.000 0.517 161 N N 5.805 124.536 118.700 0.052 0.000 2.420 161 N HA 0.171 4.911 4.740 0.000 0.000 0.249 161 N C -1.683 173.844 175.510 0.028 0.000 1.033 161 N CA -2.201 50.862 53.050 0.023 0.000 0.944 161 N CB 1.295 39.758 38.487 -0.039 0.000 1.113 161 N HN 0.295 nan 8.380 nan 0.000 0.502 162 P HA -0.069 nan 4.420 nan 0.000 0.229 162 P C -0.335 176.967 177.300 0.003 0.000 1.160 162 P CA 0.715 63.830 63.100 0.025 0.000 0.777 162 P CB 0.369 32.085 31.700 0.028 0.000 0.814 163 Q N 0.748 120.543 119.800 -0.008 0.000 2.613 163 Q HA 0.055 4.395 4.340 0.000 0.000 0.228 163 Q C 1.214 177.188 176.000 -0.044 0.000 1.318 163 Q CA 0.212 55.999 55.803 -0.027 0.000 0.907 163 Q CB -0.095 28.620 28.738 -0.038 0.000 1.593 163 Q HN 0.286 nan 8.270 nan 0.000 0.559 164 T N -1.789 112.746 114.554 -0.032 0.000 2.995 164 T HA -0.075 4.275 4.350 0.000 0.000 0.269 164 T C 0.965 175.638 174.700 -0.045 0.000 1.091 164 T CA 0.599 62.678 62.100 -0.035 0.000 1.128 164 T CB 0.230 69.087 68.868 -0.018 0.000 0.891 164 T HN 0.400 nan 8.240 nan 0.000 0.492 165 E N 0.626 120.799 120.200 -0.044 0.000 2.476 165 E HA 0.162 4.512 4.350 0.000 0.000 0.191 165 E C 1.593 178.147 176.600 -0.076 0.000 1.064 165 E CA -0.090 56.282 56.400 -0.046 0.000 0.866 165 E CB 0.045 29.727 29.700 -0.030 0.000 0.952 165 E HN 0.397 nan 8.360 nan 0.000 0.492 166 L N 1.211 122.366 121.223 -0.113 0.000 2.109 166 L HA 0.004 4.344 4.340 0.000 0.000 0.207 166 L C 2.210 178.942 176.870 -0.231 0.000 1.086 166 L CA 1.537 56.263 54.840 -0.191 0.000 0.760 166 L CB -0.571 41.341 42.059 -0.245 0.000 0.910 166 L HN 0.048 nan 8.230 nan 0.000 0.437 167 A N -0.889 121.820 122.820 -0.184 0.000 1.859 167 A HA -0.291 4.030 4.320 0.000 0.000 0.217 167 A C 2.204 179.727 177.584 -0.101 0.000 1.198 167 A CA 1.961 53.903 52.037 -0.158 0.000 0.629 167 A CB -0.812 18.122 19.000 -0.110 0.000 0.830 167 A HN 0.544 nan 8.150 nan 0.000 0.446 168 Q N -0.617 119.147 119.800 -0.061 0.000 2.112 168 Q HA -0.161 4.179 4.340 0.000 0.000 0.206 168 Q C 2.150 178.137 176.000 -0.021 0.000 0.987 168 Q CA 1.450 57.237 55.803 -0.027 0.000 0.858 168 Q CB -0.594 28.134 28.738 -0.016 0.000 0.905 168 Q HN 0.727 nan 8.270 nan 0.000 0.420 169 L N -0.372 120.830 121.223 -0.035 0.000 2.056 169 L HA -0.147 4.193 4.340 0.000 0.000 0.207 169 L C 2.281 179.210 176.870 0.099 0.000 1.078 169 L CA 0.928 55.789 54.840 0.035 0.000 0.749 169 L CB -0.147 41.907 42.059 -0.008 0.000 0.901 169 L HN 0.314 nan 8.230 nan 0.000 0.433 170 M N -0.742 118.814 119.600 -0.073 0.000 2.159 170 M HA -0.228 4.252 4.480 0.000 0.000 0.263 170 M C 1.888 178.310 176.300 0.202 0.000 1.063 170 M CA 1.604 56.867 55.300 -0.063 0.000 1.110 170 M CB -0.506 31.844 32.600 -0.417 0.000 1.374 170 M HN 0.291 nan 8.290 nan 0.000 0.411 171 N N 1.153 119.899 118.700 0.076 0.000 2.106 171 N HA -0.185 4.555 4.740 0.000 0.000 0.188 171 N C 1.497 176.984 175.510 -0.039 0.000 1.029 171 N CA 1.532 54.627 53.050 0.076 0.000 0.848 171 N CB -0.200 38.318 38.487 0.051 0.000 1.007 171 N HN 0.230 nan 8.380 nan 0.000 0.423 172 K N -1.167 119.185 120.400 -0.080 0.000 2.160 172 K HA -0.140 4.180 4.320 0.000 0.000 0.206 172 K C 0.740 177.033 176.600 -0.512 0.000 1.047 172 K CA 1.273 57.395 56.287 -0.275 0.000 0.930 172 K CB -0.262 32.109 32.500 -0.215 0.000 0.720 172 K HN 0.221 nan 8.250 nan 0.000 0.450 173 F N 0.078 119.970 119.950 -0.097 0.000 2.664 173 F HA 0.151 4.678 4.527 0.000 0.000 0.303 173 F C -0.122 175.663 175.800 -0.025 0.000 1.092 173 F CA -0.109 57.873 58.000 -0.030 0.000 1.305 173 F CB 0.389 39.515 39.000 0.210 0.000 1.054 173 F HN 0.129 nan 8.300 nan 0.000 0.565 174 H N -1.504 117.692 119.070 0.210 0.000 2.880 174 H HA -0.184 4.372 4.556 0.000 0.000 0.304 174 H C -0.231 175.129 175.328 0.053 0.000 1.259 174 H CA -0.093 56.019 56.048 0.106 0.000 1.153 174 H CB -2.443 27.341 29.762 0.037 0.000 1.395 174 H HN 0.113 nan 8.280 nan 0.000 0.420 175 F N 0.407 120.464 119.950 0.179 0.000 2.484 175 F HA -0.004 4.523 4.527 0.000 0.000 0.360 175 F C 1.709 177.591 175.800 0.136 0.000 1.101 175 F CA -0.421 57.661 58.000 0.137 0.000 1.251 175 F CB 0.538 39.584 39.000 0.077 0.000 1.132 175 F HN -0.033 nan 8.300 nan 0.000 0.570 176 L N 2.628 124.009 121.223 0.265 0.000 2.007 176 L HA 0.149 4.489 4.340 0.000 0.000 0.205 176 L C 1.016 178.012 176.870 0.210 0.000 1.073 176 L CA 1.233 56.211 54.840 0.231 0.000 0.744 176 L CB -1.350 40.865 42.059 0.260 0.000 0.898 176 L HN 0.673 nan 8.230 nan 0.000 0.435 177 A N -2.052 120.937 122.820 0.281 0.000 2.609 177 A HA 0.656 4.976 4.320 0.000 0.000 0.291 177 A C -1.495 176.221 177.584 0.220 0.000 1.096 177 A CA -0.473 51.697 52.037 0.221 0.000 0.684 177 A CB 1.382 20.556 19.000 0.290 0.000 1.282 177 A HN -0.210 nan 8.150 nan 0.000 0.412 178 V N 1.797 121.799 119.914 0.146 0.000 2.417 178 V HA 0.603 4.724 4.120 0.000 0.000 0.291 178 V C -0.038 176.141 176.094 0.142 0.000 1.024 178 V CA -0.122 62.265 62.300 0.144 0.000 0.861 178 V CB 1.017 32.883 31.823 0.072 0.000 0.985 178 V HN 1.146 nan 8.190 nan 0.000 0.436 179 E N 4.284 124.556 120.200 0.120 0.000 2.489 179 E HA 0.662 5.012 4.350 0.000 0.000 0.201 179 E C -0.503 176.116 176.600 0.031 0.000 0.752 179 E CA -0.858 55.611 56.400 0.115 0.000 0.948 179 E CB 1.371 31.178 29.700 0.179 0.000 1.871 179 E HN 0.332 nan 8.360 nan 0.000 0.383 180 M N -0.443 119.161 119.600 0.005 0.000 3.039 180 M HA 0.349 4.829 4.480 0.000 0.000 0.442 180 M C -0.554 175.673 176.300 -0.122 0.000 1.408 180 M CA 0.254 55.523 55.300 -0.051 0.000 0.804 180 M CB 0.771 33.378 32.600 0.013 0.000 1.471 180 M HN 0.504 nan 8.290 nan 0.000 0.516 181 E N -1.230 118.867 120.200 -0.171 0.000 2.701 181 E HA 0.160 4.510 4.350 0.000 0.000 0.201 181 E C 1.533 177.926 176.600 -0.346 0.000 0.961 181 E CA 0.280 56.520 56.400 -0.266 0.000 1.659 181 E CB 0.432 29.913 29.700 -0.364 0.000 1.970 181 E HN 0.104 nan 8.360 nan 0.000 1.021 182 S N 1.348 116.836 115.700 -0.353 0.000 2.387 182 S HA -0.228 4.242 4.470 0.000 0.000 0.230 182 S C 2.116 176.235 174.600 -0.801 0.000 1.035 182 S CA 1.289 59.099 58.200 -0.651 0.000 1.014 182 S CB -0.346 62.530 63.200 -0.540 0.000 0.836 182 S HN 0.391 nan 8.310 nan 0.000 0.466 183 A N 1.149 123.668 122.820 -0.502 0.000 2.070 183 A HA 0.096 4.416 4.320 0.000 0.000 0.220 183 A C 2.170 179.556 177.584 -0.329 0.000 1.159 183 A CA 1.583 53.394 52.037 -0.377 0.000 0.656 183 A CB -0.978 17.831 19.000 -0.318 0.000 0.800 183 A HN 0.538 nan 8.150 nan 0.000 0.453 184 G N -0.890 107.712 108.800 -0.329 0.000 2.441 184 G HA2 0.015 3.975 3.960 0.000 0.000 0.212 184 G HA3 0.015 3.975 3.960 0.000 0.000 0.212 184 G C 1.489 176.272 174.900 -0.196 0.000 1.164 184 G CA 0.543 45.499 45.100 -0.240 0.000 0.811 184 G HN 0.363 nan 8.290 nan 0.000 0.535 185 L N -0.170 120.903 121.223 -0.249 0.000 1.989 185 L HA -0.071 4.269 4.340 0.000 0.000 0.211 185 L C 2.795 179.709 176.870 0.073 0.000 1.071 185 L CA 1.612 56.394 54.840 -0.097 0.000 0.749 185 L CB -0.365 41.588 42.059 -0.177 0.000 0.890 185 L HN 0.305 nan 8.230 nan 0.000 0.431 186 F N 0.075 120.025 119.950 -0.000 0.000 2.102 186 F HA -0.173 4.354 4.527 0.000 0.000 0.298 186 F C -0.165 175.619 175.800 -0.027 0.000 1.105 186 F CA 0.568 58.576 58.000 0.014 0.000 1.239 186 F CB -1.776 37.243 39.000 0.032 0.000 0.991 186 F HN 0.241 nan 8.300 nan 0.000 0.474 187 P HA -0.088 nan 4.420 nan 0.000 0.222 187 P C 1.437 178.702 177.300 -0.060 0.000 1.153 187 P CA 1.270 64.259 63.100 -0.185 0.000 0.798 187 P CB -0.125 31.114 31.700 -0.769 0.000 0.796 188 I N -0.613 119.967 120.570 0.017 0.000 2.454 188 I HA -0.219 3.951 4.170 0.000 0.000 0.254 188 I C 2.252 178.435 176.117 0.111 0.000 1.156 188 I CA 1.284 62.665 61.300 0.134 0.000 1.433 188 I CB -0.569 37.563 38.000 0.220 0.000 1.082 188 I HN -0.062 nan 8.210 nan 0.000 0.432 189 A N 0.273 123.092 122.820 -0.002 0.000 1.898 189 A HA -0.164 4.156 4.320 0.000 0.000 0.214 189 A C 1.963 179.453 177.584 -0.158 0.000 1.183 189 A CA 1.436 53.272 52.037 -0.336 0.000 0.622 189 A CB -0.432 18.475 19.000 -0.154 0.000 0.824 189 A HN 0.273 nan 8.150 nan 0.000 0.444 190 D N -0.141 120.247 120.400 -0.019 0.000 2.133 190 D HA -0.171 4.470 4.640 0.000 0.000 0.195 190 D C 1.793 178.077 176.300 -0.027 0.000 0.997 190 D CA 1.413 55.417 54.000 0.007 0.000 0.840 190 D CB -0.398 40.465 40.800 0.104 0.000 0.947 190 D HN 0.346 nan 8.370 nan 0.000 0.452 191 L N -0.390 120.812 121.223 -0.034 0.000 2.083 191 L HA -0.152 4.189 4.340 0.000 0.000 0.209 191 L C 1.234 177.923 176.870 -0.302 0.000 1.083 191 L CA 1.569 56.322 54.840 -0.144 0.000 0.752 191 L CB -0.496 41.468 42.059 -0.158 0.000 0.899 191 L HN 0.043 nan 8.230 nan 0.000 0.433 192 Y N -0.069 120.152 120.300 -0.132 0.000 2.583 192 Y HA 0.394 4.944 4.550 0.000 0.000 0.294 192 Y C 1.656 177.477 175.900 -0.133 0.000 1.170 192 Y CA 0.018 58.045 58.100 -0.122 0.000 1.265 192 Y CB -0.365 38.009 38.460 -0.144 0.000 1.119 192 Y HN 0.230 nan 8.280 nan 0.000 0.522 193 G N 0.692 109.472 108.800 -0.033 0.000 2.361 193 G HA2 -0.224 3.737 3.960 0.000 0.000 0.294 193 G HA3 -0.224 3.737 3.960 0.000 0.000 0.294 193 G C 0.453 175.329 174.900 -0.039 0.000 1.004 193 G CA 0.394 45.476 45.100 -0.030 0.000 0.870 193 G HN 0.629 nan 8.290 nan 0.000 0.510 194 A N -0.854 121.889 122.820 -0.128 0.000 2.420 194 A HA 0.972 5.292 4.320 0.000 0.000 0.291 194 A C 0.635 178.157 177.584 -0.102 0.000 1.228 194 A CA -0.594 51.356 52.037 -0.146 0.000 0.933 194 A CB 0.926 19.719 19.000 -0.346 0.000 1.428 194 A HN 0.501 nan 8.150 nan 0.000 0.493 195 R N -1.469 119.029 120.500 -0.004 0.000 2.778 195 R HA 0.728 5.068 4.340 0.000 0.000 0.277 195 R C -0.836 175.555 176.300 0.152 0.000 0.977 195 R CA -0.365 55.766 56.100 0.051 0.000 0.950 195 R CB 2.189 32.525 30.300 0.061 0.000 1.165 195 R HN 0.927 nan 8.270 nan 0.000 0.474 196 A N 0.470 123.374 122.820 0.139 0.000 2.587 196 A HA 0.875 5.196 4.320 0.000 0.000 0.293 196 A C -1.079 176.592 177.584 0.144 0.000 1.087 196 A CA -0.511 51.678 52.037 0.253 0.000 0.692 196 A CB 2.338 21.616 19.000 0.463 0.000 1.291 196 A HN 0.794 nan 8.150 nan 0.000 0.407 197 G N -1.462 107.503 108.800 0.275 0.000 2.608 197 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 197 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 197 G C -1.490 173.635 174.900 0.375 0.000 1.425 197 G CA 0.174 45.408 45.100 0.223 0.000 0.787 197 G HN 2.023 nan 8.290 nan 0.000 0.484 198 C N 0.419 119.928 119.300 0.348 0.000 2.782 198 C HA 0.843 5.303 4.460 0.000 0.000 0.328 198 C C -0.988 174.020 174.990 0.031 0.000 1.145 198 C CA -0.631 58.552 59.018 0.275 0.000 1.358 198 C CB 0.171 28.217 27.740 0.510 0.000 1.841 198 C HN 0.949 nan 8.230 nan 0.000 0.477 199 I N 5.278 125.809 120.570 -0.065 0.000 2.582 199 I HA 0.814 4.985 4.170 0.000 0.000 0.292 199 I C -0.603 175.403 176.117 -0.186 0.000 1.066 199 I CA 0.139 61.329 61.300 -0.183 0.000 1.053 199 I CB 1.549 39.473 38.000 -0.127 0.000 1.241 199 I HN 0.863 nan 8.210 nan 0.000 0.421 200 C N 3.530 122.678 119.300 -0.254 0.000 3.236 200 C HA 0.738 5.198 4.460 0.000 0.000 0.312 200 C C -0.314 174.621 174.990 -0.092 0.000 1.374 200 C CA -0.362 58.565 59.018 -0.151 0.000 1.455 200 C CB 2.317 29.951 27.740 -0.176 0.000 1.834 200 C HN 0.762 nan 8.230 nan 0.000 0.460 201 T N 0.788 115.332 114.554 -0.016 0.000 2.841 201 T HA 0.569 4.920 4.350 0.000 0.000 0.283 201 T C -1.071 173.656 174.700 0.045 0.000 1.000 201 T CA -0.246 61.865 62.100 0.018 0.000 0.977 201 T CB 0.835 69.733 68.868 0.051 0.000 0.979 201 T HN 0.476 nan 8.240 nan 0.000 0.446 202 V N 5.843 125.788 119.914 0.052 0.000 2.397 202 V HA 0.206 4.326 4.120 0.000 0.000 0.262 202 V C 1.483 177.623 176.094 0.077 0.000 1.047 202 V CA 0.198 62.535 62.300 0.063 0.000 1.003 202 V CB 0.525 32.390 31.823 0.070 0.000 1.037 202 V HN 1.058 nan 8.190 nan 0.000 0.480 203 S N 2.143 117.888 115.700 0.074 0.000 2.556 203 S HA 0.168 4.638 4.470 0.000 0.000 0.216 203 S C 0.268 174.917 174.600 0.083 0.000 0.970 203 S CA 0.002 58.252 58.200 0.082 0.000 0.912 203 S CB -0.254 62.995 63.200 0.082 0.000 0.790 203 S HN 0.945 nan 8.310 nan 0.000 0.504 204 D N -1.017 119.425 120.400 0.071 0.000 2.884 204 D HA 0.014 4.654 4.640 0.000 0.000 0.255 204 D C -1.923 174.388 176.300 0.018 0.000 1.142 204 D CA -0.533 53.505 54.000 0.062 0.000 0.726 204 D CB 0.228 41.053 40.800 0.041 0.000 1.436 204 D HN 0.135 nan 8.370 nan 0.000 0.441 205 H N 1.563 120.593 119.070 -0.066 0.000 2.459 205 H HA 0.309 4.865 4.556 0.000 0.000 0.332 205 H C 0.988 176.208 175.328 -0.180 0.000 1.094 205 H CA -0.571 55.371 56.048 -0.177 0.000 1.224 205 H CB 1.911 31.436 29.762 -0.394 0.000 1.449 205 H HN 0.527 nan 8.280 nan 0.000 0.484 206 I N 2.239 122.636 120.570 -0.289 0.000 3.030 206 I HA -0.041 4.129 4.170 0.000 0.000 0.270 206 I C 0.773 176.879 176.117 -0.019 0.000 1.211 206 I CA 0.597 61.812 61.300 -0.143 0.000 1.479 206 I CB 0.125 38.014 38.000 -0.184 0.000 1.105 206 I HN 0.416 nan 8.210 nan 0.000 0.447 207 L N 1.986 123.286 121.223 0.128 0.000 2.558 207 L HA 0.145 4.485 4.340 0.000 0.000 0.225 207 L C 0.182 177.146 176.870 0.158 0.000 1.128 207 L CA 0.293 55.228 54.840 0.159 0.000 0.868 207 L CB -0.304 41.894 42.059 0.231 0.000 1.006 207 L HN 0.530 nan 8.230 nan 0.000 0.454 208 H N -3.451 115.739 119.070 0.200 0.000 3.143 208 H HA 0.060 4.616 4.556 0.000 0.000 0.303 208 H C -0.851 174.576 175.328 0.165 0.000 1.109 208 H CA -0.896 55.217 56.048 0.109 0.000 1.494 208 H CB -0.196 29.578 29.762 0.020 0.000 2.132 208 H HN 0.058 nan 8.280 nan 0.000 0.433 209 H N 1.844 121.023 119.070 0.183 0.000 3.184 209 H HA -0.086 4.470 4.556 0.000 0.000 0.283 209 H C -0.209 175.233 175.328 0.190 0.000 0.894 209 H CA 1.930 58.067 56.048 0.148 0.000 1.391 209 H CB 0.700 30.532 29.762 0.116 0.000 1.269 209 H HN 0.780 nan 8.280 nan 0.000 0.555 218 Q N 1.419 121.280 119.800 0.101 0.000 2.135 218 Q HA -0.313 4.027 4.340 0.000 0.000 0.218 218 Q C 1.284 177.401 176.000 0.195 0.000 1.058 218 Q CA 2.890 58.787 55.803 0.157 0.000 0.926 218 Q CB -0.962 27.836 28.738 0.100 0.000 1.065 218 Q HN 0.482 nan 8.270 nan 0.000 0.433 219 N N -1.186 117.589 118.700 0.124 0.000 2.073 219 N HA -0.249 4.491 4.740 0.000 0.000 0.199 219 N C 1.794 177.360 175.510 0.093 0.000 1.023 219 N CA 1.511 54.620 53.050 0.099 0.000 0.880 219 N CB -0.398 38.130 38.487 0.068 0.000 1.052 219 N HN 0.202 nan 8.380 nan 0.000 0.449 220 S N 0.429 116.189 115.700 0.099 0.000 2.351 220 S HA -0.169 4.301 4.470 0.000 0.000 0.220 220 S C 1.686 176.340 174.600 0.090 0.000 1.035 220 S CA 1.175 59.425 58.200 0.083 0.000 1.031 220 S CB -0.480 62.778 63.200 0.096 0.000 0.928 220 S HN 0.400 nan 8.310 nan 0.000 0.433 221 F N 1.973 121.933 119.950 0.016 0.000 2.091 221 F HA -0.233 4.294 4.527 0.000 0.000 0.299 221 F C 2.450 178.255 175.800 0.009 0.000 1.103 221 F CA 2.161 60.166 58.000 0.009 0.000 1.228 221 F CB -0.659 38.355 39.000 0.022 0.000 0.984 221 F HN 0.184 nan 8.300 nan 0.000 0.477 222 Q N 0.722 120.513 119.800 -0.014 0.000 2.061 222 Q HA -0.231 4.110 4.340 0.000 0.000 0.204 222 Q C 1.960 177.864 176.000 -0.160 0.000 0.984 222 Q CA 2.489 58.257 55.803 -0.058 0.000 0.846 222 Q CB -0.467 28.360 28.738 0.148 0.000 0.902 222 Q HN 0.636 nan 8.270 nan 0.000 0.421 223 N N -0.741 117.905 118.700 -0.089 0.000 2.069 223 N HA -0.191 4.549 4.740 0.000 0.000 0.191 223 N C 1.732 177.142 175.510 -0.168 0.000 1.031 223 N CA 1.405 54.400 53.050 -0.093 0.000 0.852 223 N CB -0.185 38.278 38.487 -0.040 0.000 1.018 223 N HN 0.334 nan 8.380 nan 0.000 0.423 224 M N 0.246 119.722 119.600 -0.208 0.000 2.086 224 M HA -0.177 4.304 4.480 0.000 0.000 0.261 224 M C 1.644 177.729 176.300 -0.358 0.000 1.067 224 M CA 1.467 56.622 55.300 -0.241 0.000 1.116 224 M CB 0.004 32.480 32.600 -0.207 0.000 1.348 224 M HN 0.097 nan 8.290 nan 0.000 0.407 225 M N 0.799 120.056 119.600 -0.572 0.000 2.108 225 M HA -0.186 4.295 4.480 0.000 0.000 0.261 225 M C 1.997 177.927 176.300 -0.618 0.000 1.066 225 M CA 1.879 56.737 55.300 -0.738 0.000 1.107 225 M CB -1.301 30.585 32.600 -1.190 0.000 1.356 225 M HN 0.327 nan 8.290 nan 0.000 0.406 226 K N 0.057 120.194 120.400 -0.440 0.000 2.026 226 K HA -0.075 4.245 4.320 0.000 0.000 0.208 226 K C 1.977 178.444 176.600 -0.222 0.000 1.048 226 K CA 1.206 57.328 56.287 -0.274 0.000 0.929 226 K CB -0.225 32.209 32.500 -0.110 0.000 0.713 226 K HN 0.276 nan 8.250 nan 0.000 0.439 227 I N 0.804 121.257 120.570 -0.194 0.000 2.179 227 I HA -0.294 3.876 4.170 0.000 0.000 0.242 227 I C 2.500 178.517 176.117 -0.166 0.000 1.088 227 I CA 1.191 62.404 61.300 -0.146 0.000 1.357 227 I CB -0.462 37.463 38.000 -0.125 0.000 1.051 227 I HN 0.171 nan 8.210 nan 0.000 0.409 228 A N 1.066 123.755 122.820 -0.218 0.000 1.877 228 A HA -0.166 4.154 4.320 0.000 0.000 0.216 228 A C 2.303 179.746 177.584 -0.236 0.000 1.186 228 A CA 1.521 53.435 52.037 -0.205 0.000 0.620 228 A CB -0.902 17.964 19.000 -0.224 0.000 0.822 228 A HN 0.364 nan 8.150 nan 0.000 0.443 229 L N -0.630 120.369 121.223 -0.373 0.000 2.056 229 L HA -0.158 4.182 4.340 0.000 0.000 0.207 229 L C 2.691 179.396 176.870 -0.275 0.000 1.078 229 L CA 1.212 55.747 54.840 -0.508 0.000 0.749 229 L CB -0.428 40.974 42.059 -1.096 0.000 0.901 229 L HN 0.341 nan 8.230 nan 0.000 0.433 230 E N 0.142 120.254 120.200 -0.147 0.000 2.051 230 E HA -0.206 4.144 4.350 0.000 0.000 0.192 230 E C 2.336 178.928 176.600 -0.013 0.000 0.991 230 E CA 1.355 57.758 56.400 0.004 0.000 0.799 230 E CB -0.355 29.354 29.700 0.015 0.000 0.748 230 E HN 0.458 nan 8.360 nan 0.000 0.449 231 A N 1.866 124.655 122.820 -0.053 0.000 1.892 231 A HA -0.224 4.096 4.320 0.000 0.000 0.218 231 A C 2.478 180.052 177.584 -0.018 0.000 1.188 231 A CA 2.641 54.654 52.037 -0.041 0.000 0.631 231 A CB -0.812 18.152 19.000 -0.060 0.000 0.822 231 A HN 0.291 nan 8.150 nan 0.000 0.447 232 A N -0.257 122.542 122.820 -0.034 0.000 1.892 232 A HA -0.137 4.183 4.320 0.000 0.000 0.218 232 A C 1.976 179.591 177.584 0.051 0.000 1.188 232 A CA 1.935 53.974 52.037 0.004 0.000 0.631 232 A CB -0.643 18.338 19.000 -0.031 0.000 0.822 232 A HN 0.411 nan 8.150 nan 0.000 0.447 233 I N 0.444 121.047 120.570 0.054 0.000 2.113 233 I HA -0.287 3.883 4.170 0.000 0.000 0.242 233 I C 2.299 178.469 176.117 0.088 0.000 1.064 233 I CA 1.883 63.231 61.300 0.080 0.000 1.320 233 I CB -0.924 37.140 38.000 0.107 0.000 1.028 233 I HN 0.376 nan 8.210 nan 0.000 0.406 234 K N -0.054 120.381 120.400 0.058 0.000 2.209 234 K HA -0.086 4.234 4.320 0.000 0.000 0.204 234 K C 1.921 178.556 176.600 0.059 0.000 1.048 234 K CA 1.002 57.318 56.287 0.048 0.000 0.940 234 K CB -0.299 32.211 32.500 0.015 0.000 0.729 234 K HN 0.305 nan 8.250 nan 0.000 0.451 235 L N 0.314 121.579 121.223 0.069 0.000 2.599 235 L HA 0.004 4.344 4.340 0.000 0.000 0.230 235 L C 1.193 178.124 176.870 0.101 0.000 1.141 235 L CA -0.031 54.848 54.840 0.065 0.000 0.877 235 L CB -0.347 41.744 42.059 0.053 0.000 1.009 235 L HN 0.214 nan 8.230 nan 0.000 0.447 236 H N 0.000 119.087 119.070 0.028 0.000 2.539 236 H HA 0.000 4.556 4.556 0.000 0.000 0.296 236 H CA 0.000 56.069 56.048 0.036 0.000 1.023 236 H CB 0.000 29.787 29.762 0.042 0.000 1.292 236 H HN 0.000 nan 8.280 nan 0.000 0.496