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 2ekd_1_E DATA FIRST_RESID 2 DATA SEQUENCE NSEKFFKLFR VGETVLVEYS GTSRAELLLY YIVNNSKLPI VVDDILDTYY DATA SEQUENCE EFYTRLKVAG FDVAPLENVQ VIKXGGTKDI GRVIGRLNIS KYVISEQEYX DATA SEQUENCE EIVSQLKDYP VINPVLGLHK LILLGNTFEN INVVKXVSNY VGREERIAFY DATA SEQUENCE FVNRNVIEKH SSPILDLLEE VVTSILEITD SGIIIKKSIK DEIAGKIVSP DATA SEQUENCE LL 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 0.000 175.647 175.510 0.229 0.000 1.280 2 N CA 0.000 53.172 53.050 0.203 0.000 0.885 2 N CB 0.000 38.568 38.487 0.135 0.000 1.341 3 S N 0.810 116.577 115.700 0.113 0.000 2.414 3 S HA -0.356 4.115 4.470 0.002 0.000 0.238 3 S C 1.422 176.188 174.600 0.277 0.000 1.055 3 S CA 2.100 60.313 58.200 0.021 0.000 1.174 3 S CB -0.726 62.526 63.200 0.087 0.000 1.087 3 S HN 0.711 nan 8.310 nan 0.000 0.428 4 E N 1.278 121.668 120.200 0.317 0.000 2.114 4 E HA -0.124 4.227 4.350 0.002 0.000 0.199 4 E C 2.136 178.896 176.600 0.266 0.000 1.008 4 E CA 1.316 57.914 56.400 0.331 0.000 0.810 4 E CB -0.277 29.538 29.700 0.193 0.000 0.739 4 E HN 0.393 nan 8.360 nan 0.000 0.456 5 K N -0.428 120.092 120.400 0.200 0.000 2.026 5 K HA -0.130 4.191 4.320 0.002 0.000 0.208 5 K C 2.124 178.811 176.600 0.144 0.000 1.048 5 K CA 1.118 57.494 56.287 0.148 0.000 0.929 5 K CB -0.734 31.846 32.500 0.133 0.000 0.713 5 K HN 0.227 nan 8.250 nan 0.000 0.439 6 F N 0.653 120.621 119.950 0.029 0.000 2.126 6 F HA -0.197 4.331 4.527 0.002 0.000 0.299 6 F C 1.849 177.637 175.800 -0.021 0.000 1.096 6 F CA 1.380 59.361 58.000 -0.031 0.000 1.255 6 F CB -0.454 38.535 39.000 -0.019 0.000 0.997 6 F HN -0.077 nan 8.300 nan 0.000 0.479 7 F N 0.815 120.865 119.950 0.166 0.000 2.293 7 F HA -0.102 4.426 4.527 0.002 0.000 0.300 7 F C 2.099 177.911 175.800 0.021 0.000 1.086 7 F CA 0.957 59.058 58.000 0.168 0.000 1.375 7 F CB -0.812 38.334 39.000 0.243 0.000 1.045 7 F HN -0.134 nan 8.300 nan 0.000 0.516 8 K N 0.393 120.857 120.400 0.107 0.000 2.515 8 K HA 0.002 4.323 4.320 0.002 0.000 0.196 8 K C 1.956 178.453 176.600 -0.171 0.000 1.038 8 K CA 0.525 56.819 56.287 0.011 0.000 0.967 8 K CB -0.571 31.942 32.500 0.021 0.000 0.780 8 K HN 0.371 nan 8.250 nan 0.000 0.483 9 L N -0.176 120.757 121.223 -0.484 0.000 2.376 9 L HA -0.019 4.322 4.340 0.002 0.000 0.219 9 L C 0.237 176.603 176.870 -0.841 0.000 1.133 9 L CA 0.617 54.967 54.840 -0.817 0.000 0.816 9 L CB -0.086 41.143 42.059 -1.383 0.000 0.933 9 L HN -0.050 nan 8.230 nan 0.000 0.449 10 F N -0.844 119.088 119.950 -0.029 0.000 2.598 10 F HA 0.543 5.072 4.527 0.002 0.000 0.327 10 F C 0.382 176.188 175.800 0.010 0.000 1.057 10 F CA -1.221 56.767 58.000 -0.019 0.000 0.957 10 F CB 1.004 39.983 39.000 -0.036 0.000 1.278 10 F HN -0.187 nan 8.300 nan 0.000 0.484 11 R N 0.024 120.634 120.500 0.183 0.000 2.892 11 R HA 0.825 5.166 4.340 0.002 0.000 0.265 11 R C -1.029 175.318 176.300 0.078 0.000 1.025 11 R CA -1.152 55.010 56.100 0.104 0.000 0.982 11 R CB 1.449 31.786 30.300 0.061 0.000 1.185 11 R HN 0.592 nan 8.270 nan 0.000 0.484 12 V N -0.618 119.328 119.914 0.054 0.000 2.901 12 V HA 0.401 4.522 4.120 0.002 0.000 0.307 12 V C 1.138 177.244 176.094 0.020 0.000 1.084 12 V CA 0.891 63.210 62.300 0.033 0.000 1.184 12 V CB 0.318 32.156 31.823 0.026 0.000 0.941 12 V HN 1.173 nan 8.190 nan 0.000 0.493 13 G N 1.921 110.727 108.800 0.010 0.000 2.234 13 G HA2 -0.203 3.758 3.960 0.002 0.000 0.235 13 G HA3 -0.203 3.758 3.960 0.002 0.000 0.235 13 G C 0.139 175.042 174.900 0.004 0.000 0.997 13 G CA 0.308 45.415 45.100 0.010 0.000 0.623 13 G HN 0.953 nan 8.290 nan 0.000 0.514 14 E N 0.728 120.921 120.200 -0.013 0.000 2.390 14 E HA 0.467 4.818 4.350 0.002 0.000 0.261 14 E C -0.435 176.113 176.600 -0.087 0.000 1.076 14 E CA 0.449 56.826 56.400 -0.038 0.000 0.905 14 E CB 0.681 30.362 29.700 -0.032 0.000 0.984 14 E HN 0.129 nan 8.360 nan 0.000 0.427 15 T N 1.616 116.125 114.554 -0.076 0.000 2.815 15 T HA 0.317 4.668 4.350 0.002 0.000 0.289 15 T C -0.687 173.941 174.700 -0.119 0.000 1.000 15 T CA -0.568 61.502 62.100 -0.051 0.000 0.958 15 T CB 0.926 69.796 68.868 0.005 0.000 0.944 15 T HN 0.096 nan 8.240 nan 0.000 0.442 16 V N 4.683 124.462 119.914 -0.227 0.000 2.370 16 V HA 0.451 4.572 4.120 0.002 0.000 0.283 16 V C -0.242 175.840 176.094 -0.021 0.000 1.023 16 V CA -0.936 61.218 62.300 -0.244 0.000 0.857 16 V CB 1.503 32.917 31.823 -0.683 0.000 0.985 16 V HN 0.665 nan 8.190 nan 0.000 0.443 17 L N 6.671 127.900 121.223 0.010 0.000 2.260 17 L HA 0.495 4.836 4.340 0.002 0.000 0.289 17 L C -0.190 176.710 176.870 0.050 0.000 1.057 17 L CA 0.334 55.209 54.840 0.058 0.000 0.811 17 L CB 1.387 43.453 42.059 0.012 0.000 1.184 17 L HN 0.479 nan 8.230 nan 0.000 0.429 18 V N 5.557 125.490 119.914 0.031 0.000 2.294 18 V HA 0.321 4.442 4.120 0.002 0.000 0.272 18 V C 0.015 176.127 176.094 0.029 0.000 1.027 18 V CA -0.694 61.562 62.300 -0.073 0.000 0.823 18 V CB 0.636 32.142 31.823 -0.529 0.000 1.030 18 V HN 0.714 nan 8.190 nan 0.000 0.457 19 E N 4.963 125.192 120.200 0.049 0.000 2.259 19 E HA 0.536 4.887 4.350 0.002 0.000 0.281 19 E C -0.972 175.698 176.600 0.115 0.000 1.027 19 E CA -0.290 56.129 56.400 0.030 0.000 0.838 19 E CB 1.340 31.042 29.700 0.002 0.000 1.066 19 E HN 0.740 nan 8.360 nan 0.000 0.401 20 Y N -0.277 120.032 120.300 0.016 0.000 2.715 20 Y HA 0.679 5.229 4.550 0.001 0.000 0.331 20 Y C -0.579 175.318 175.900 -0.005 0.000 1.197 20 Y CA -1.188 56.925 58.100 0.022 0.000 1.079 20 Y CB 0.950 39.455 38.460 0.076 0.000 1.298 20 Y HN 0.439 nan 8.280 nan 0.000 0.477 21 S N -1.065 114.796 115.700 0.269 0.000 2.704 21 S HA 0.582 5.053 4.470 0.002 0.000 0.296 21 S C 0.789 175.526 174.600 0.228 0.000 1.138 21 S CA -0.449 57.824 58.200 0.123 0.000 0.875 21 S CB 1.170 64.403 63.200 0.055 0.000 1.151 21 S HN 1.460 nan 8.310 nan 0.000 0.500 22 G N 0.576 109.445 108.800 0.114 0.000 2.442 22 G HA2 -0.135 3.826 3.960 0.002 0.000 0.219 22 G HA3 -0.135 3.826 3.960 0.002 0.000 0.219 22 G C 1.247 176.174 174.900 0.046 0.000 1.141 22 G CA 1.477 46.631 45.100 0.090 0.000 0.763 22 G HN 1.176 nan 8.290 nan 0.000 0.554 23 T N -2.047 112.531 114.554 0.039 0.000 3.129 23 T HA 0.172 4.523 4.350 0.002 0.000 0.251 23 T C 2.208 176.913 174.700 0.008 0.000 1.117 23 T CA 1.054 63.162 62.100 0.013 0.000 1.034 23 T CB 0.198 69.072 68.868 0.011 0.000 0.968 23 T HN 0.109 nan 8.240 nan 0.000 0.526 24 S N 1.696 117.417 115.700 0.034 0.000 2.436 24 S HA 0.124 4.595 4.470 0.002 0.000 0.228 24 S C 0.720 175.294 174.600 -0.044 0.000 1.014 24 S CA -0.155 58.059 58.200 0.023 0.000 0.950 24 S CB -0.318 62.941 63.200 0.097 0.000 0.784 24 S HN 0.608 nan 8.310 nan 0.000 0.504 25 R N -0.045 120.393 120.500 -0.104 0.000 3.267 25 R HA -0.191 4.150 4.340 0.002 0.000 0.254 25 R C 0.914 177.087 176.300 -0.212 0.000 0.993 25 R CA 0.323 56.314 56.100 -0.182 0.000 0.670 25 R CB -2.037 28.188 30.300 -0.125 0.000 1.125 25 R HN 0.465 nan 8.270 nan 0.000 0.434 26 A N 1.414 124.044 122.820 -0.316 0.000 2.076 26 A HA -0.221 4.100 4.320 0.002 0.000 0.220 26 A C 2.104 179.650 177.584 -0.063 0.000 1.160 26 A CA 1.600 53.504 52.037 -0.222 0.000 0.653 26 A CB -0.256 18.346 19.000 -0.664 0.000 0.801 26 A HN 0.686 nan 8.150 nan 0.000 0.455 27 E N 0.763 120.757 120.200 -0.343 0.000 2.209 27 E HA -0.207 4.144 4.350 0.002 0.000 0.196 27 E C 1.789 178.323 176.600 -0.109 0.000 0.993 27 E CA 1.268 57.550 56.400 -0.196 0.000 0.819 27 E CB -0.723 28.712 29.700 -0.442 0.000 0.745 27 E HN 0.668 nan 8.360 nan 0.000 0.477 28 L N 0.037 121.172 121.223 -0.147 0.000 2.083 28 L HA -0.149 4.192 4.340 0.002 0.000 0.209 28 L C 2.686 179.599 176.870 0.072 0.000 1.083 28 L CA 0.769 55.553 54.840 -0.093 0.000 0.752 28 L CB -0.464 41.561 42.059 -0.057 0.000 0.899 28 L HN 0.151 nan 8.230 nan 0.000 0.433 29 L N -0.133 121.154 121.223 0.106 0.000 2.072 29 L HA -0.161 4.180 4.340 0.002 0.000 0.205 29 L C 2.281 179.312 176.870 0.269 0.000 1.079 29 L CA 1.444 56.384 54.840 0.167 0.000 0.752 29 L CB -0.496 41.681 42.059 0.196 0.000 0.906 29 L HN 0.113 nan 8.230 nan 0.000 0.436 30 L N -1.411 119.956 121.223 0.241 0.000 2.046 30 L HA -0.242 4.099 4.340 0.002 0.000 0.208 30 L C 2.381 179.289 176.870 0.064 0.000 1.077 30 L CA 1.897 56.738 54.840 0.002 0.000 0.747 30 L CB -0.977 40.920 42.059 -0.271 0.000 0.896 30 L HN 0.424 nan 8.230 nan 0.000 0.432 31 Y N -1.287 119.013 120.300 -0.001 0.000 2.181 31 Y HA -0.332 4.219 4.550 0.002 0.000 0.288 31 Y C 2.529 178.483 175.900 0.090 0.000 1.146 31 Y CA 2.143 60.248 58.100 0.008 0.000 1.164 31 Y CB -0.619 37.778 38.460 -0.106 0.000 0.982 31 Y HN 0.407 nan 8.280 nan 0.000 0.515 32 Y N 0.366 120.716 120.300 0.083 0.000 2.128 32 Y HA -0.290 4.261 4.550 0.002 0.000 0.284 32 Y C 2.109 177.967 175.900 -0.071 0.000 1.154 32 Y CA 2.099 60.195 58.100 -0.006 0.000 1.149 32 Y CB -0.650 37.757 38.460 -0.089 0.000 0.976 32 Y HN 0.168 nan 8.280 nan 0.000 0.505 33 I N -1.228 119.293 120.570 -0.083 0.000 2.315 33 I HA -0.261 3.910 4.170 0.002 0.000 0.248 33 I C 2.131 178.255 176.117 0.013 0.000 1.117 33 I CA 1.023 62.294 61.300 -0.048 0.000 1.404 33 I CB -0.403 37.595 38.000 -0.002 0.000 1.071 33 I HN 0.116 nan 8.210 nan 0.000 0.419 34 V N 0.645 120.507 119.914 -0.088 0.000 2.302 34 V HA -0.257 3.864 4.120 0.002 0.000 0.243 34 V C 2.177 178.163 176.094 -0.180 0.000 1.036 34 V CA 2.108 64.338 62.300 -0.116 0.000 1.020 34 V CB -0.869 30.878 31.823 -0.127 0.000 0.657 34 V HN 0.497 nan 8.190 nan 0.000 0.453 35 N N 0.516 119.008 118.700 -0.346 0.000 2.166 35 N HA -0.140 4.601 4.740 0.002 0.000 0.186 35 N C 0.614 176.031 175.510 -0.154 0.000 1.019 35 N CA 0.984 53.845 53.050 -0.315 0.000 0.856 35 N CB -0.003 38.192 38.487 -0.487 0.000 0.993 35 N HN 0.441 nan 8.380 nan 0.000 0.426 36 N N 0.748 119.352 118.700 -0.160 0.000 3.271 36 N HA 0.037 4.778 4.740 0.002 0.000 0.303 36 N C -1.442 174.112 175.510 0.073 0.000 1.415 36 N CA 0.092 53.088 53.050 -0.090 0.000 1.159 36 N CB 1.146 39.473 38.487 -0.267 0.000 1.432 36 N HN -0.003 nan 8.380 nan 0.000 0.521 37 S N 0.213 115.920 115.700 0.012 0.000 2.647 37 S HA 0.336 4.807 4.470 0.002 0.000 0.300 37 S C 0.692 175.244 174.600 -0.080 0.000 1.129 37 S CA -0.567 57.604 58.200 -0.048 0.000 1.029 37 S CB 1.068 64.218 63.200 -0.084 0.000 1.007 37 S HN 0.028 nan 8.310 nan 0.000 0.484 38 K N 2.998 123.338 120.400 -0.101 0.000 2.296 38 K HA 0.326 4.647 4.320 0.002 0.000 0.200 38 K C 0.334 176.878 176.600 -0.092 0.000 1.048 38 K CA 0.613 56.857 56.287 -0.072 0.000 0.966 38 K CB -0.100 32.373 32.500 -0.046 0.000 0.754 38 K HN 0.563 nan 8.250 nan 0.000 0.466 39 L N 1.472 122.607 121.223 -0.147 0.000 2.421 39 L HA 0.281 4.622 4.340 0.002 0.000 0.263 39 L C -2.128 174.680 176.870 -0.105 0.000 1.122 39 L CA -2.385 52.381 54.840 -0.123 0.000 0.804 39 L CB 0.631 42.598 42.059 -0.154 0.000 1.150 39 L HN -0.158 nan 8.230 nan 0.000 0.457 40 P HA 0.113 nan 4.420 nan 0.000 0.272 40 P C -0.911 176.339 177.300 -0.083 0.000 1.223 40 P CA -0.058 62.988 63.100 -0.090 0.000 0.784 40 P CB 0.525 32.159 31.700 -0.111 0.000 0.923 41 I N 2.536 123.060 120.570 -0.077 0.000 2.377 41 I HA 0.294 4.465 4.170 0.002 0.000 0.293 41 I C -0.293 175.771 176.117 -0.089 0.000 0.987 41 I CA -0.599 60.658 61.300 -0.071 0.000 1.185 41 I CB 1.526 39.487 38.000 -0.065 0.000 1.341 41 I HN 0.027 nan 8.210 nan 0.000 0.455 42 V N 7.059 126.919 119.914 -0.090 0.000 2.482 42 V HA 0.388 4.509 4.120 0.002 0.000 0.295 42 V C -0.099 175.909 176.094 -0.143 0.000 1.026 42 V CA -0.703 61.531 62.300 -0.109 0.000 0.856 42 V CB 2.377 34.150 31.823 -0.083 0.000 1.001 42 V HN 0.414 nan 8.190 nan 0.000 0.424 43 V N 3.579 123.358 119.914 -0.224 0.000 2.427 43 V HA 0.437 4.558 4.120 0.002 0.000 0.286 43 V C -0.405 175.535 176.094 -0.257 0.000 1.034 43 V CA -0.580 61.522 62.300 -0.329 0.000 0.893 43 V CB 1.914 33.332 31.823 -0.676 0.000 0.982 43 V HN 0.794 nan 8.190 nan 0.000 0.452 44 D N 3.337 123.602 120.400 -0.224 0.000 2.380 44 D HA 0.224 4.865 4.640 0.002 0.000 0.230 44 D C -0.442 175.747 176.300 -0.185 0.000 1.154 44 D CA -0.086 53.820 54.000 -0.157 0.000 0.859 44 D CB 1.407 42.099 40.800 -0.180 0.000 1.045 44 D HN 0.534 nan 8.370 nan 0.000 0.495 45 D N 2.905 123.223 120.400 -0.137 0.000 2.443 45 D HA 0.215 4.856 4.640 0.002 0.000 0.221 45 D C -0.370 175.913 176.300 -0.030 0.000 1.097 45 D CA -0.456 53.491 54.000 -0.088 0.000 0.865 45 D CB 0.213 40.990 40.800 -0.038 0.000 1.034 45 D HN 0.264 nan 8.370 nan 0.000 0.511 46 I N 4.396 124.947 120.570 -0.031 0.000 2.342 46 I HA 0.171 4.342 4.170 0.002 0.000 0.291 46 I C 0.848 176.972 176.117 0.011 0.000 1.010 46 I CA -0.798 60.495 61.300 -0.011 0.000 1.308 46 I CB 0.971 38.957 38.000 -0.023 0.000 1.400 46 I HN 0.388 nan 8.210 nan 0.000 0.488 47 L N 7.075 128.311 121.223 0.022 0.000 3.762 47 L HA -0.274 4.067 4.340 0.002 0.000 0.460 47 L C -0.129 176.777 176.870 0.060 0.000 1.255 47 L CA 0.152 55.012 54.840 0.033 0.000 0.783 47 L CB -1.726 40.346 42.059 0.023 0.000 1.600 47 L HN 0.817 nan 8.230 nan 0.000 0.862 48 D N -1.958 118.486 120.400 0.072 0.000 2.911 48 D HA -0.198 4.443 4.640 0.002 0.000 0.227 48 D C 1.313 177.742 176.300 0.215 0.000 1.164 48 D CA 1.460 55.534 54.000 0.124 0.000 0.782 48 D CB -0.735 40.104 40.800 0.064 0.000 1.094 48 D HN 0.615 nan 8.370 nan 0.000 0.425 49 T N -1.174 113.488 114.554 0.180 0.000 2.904 49 T HA -0.181 4.170 4.350 0.002 0.000 0.267 49 T C 1.540 176.412 174.700 0.286 0.000 1.059 49 T CA 0.837 63.080 62.100 0.239 0.000 1.137 49 T CB -0.106 68.852 68.868 0.149 0.000 0.879 49 T HN 0.324 nan 8.240 nan 0.000 0.467 50 Y N 1.069 121.389 120.300 0.033 0.000 2.181 50 Y HA -0.156 4.395 4.550 0.002 0.000 0.288 50 Y C 2.152 178.147 175.900 0.157 0.000 1.146 50 Y CA 0.448 58.544 58.100 -0.005 0.000 1.164 50 Y CB -0.847 37.581 38.460 -0.053 0.000 0.982 50 Y HN 0.352 nan 8.280 nan 0.000 0.515 51 Y N 1.086 121.429 120.300 0.071 0.000 2.165 51 Y HA -0.231 4.320 4.550 0.002 0.000 0.286 51 Y C 2.123 178.103 175.900 0.133 0.000 1.155 51 Y CA 2.284 60.395 58.100 0.019 0.000 1.164 51 Y CB -0.370 38.105 38.460 0.025 0.000 0.978 51 Y HN 0.265 nan 8.280 nan 0.000 0.513 52 E N -0.591 119.724 120.200 0.191 0.000 2.051 52 E HA -0.191 4.160 4.350 0.002 0.000 0.192 52 E C 1.982 178.605 176.600 0.038 0.000 0.991 52 E CA 1.437 57.895 56.400 0.097 0.000 0.799 52 E CB -0.467 29.384 29.700 0.251 0.000 0.748 52 E HN 0.438 nan 8.360 nan 0.000 0.449 53 F N 0.233 120.142 119.950 -0.068 0.000 2.134 53 F HA -0.210 4.318 4.527 0.001 0.000 0.299 53 F C 2.367 178.055 175.800 -0.186 0.000 1.097 53 F CA 1.269 59.198 58.000 -0.117 0.000 1.264 53 F CB -0.807 38.151 39.000 -0.070 0.000 1.001 53 F HN 0.088 nan 8.300 nan 0.000 0.479 54 Y N 0.833 121.033 120.300 -0.167 0.000 2.097 54 Y HA -0.294 4.256 4.550 0.001 0.000 0.282 54 Y C 2.537 178.260 175.900 -0.295 0.000 1.152 54 Y CA 2.401 60.319 58.100 -0.303 0.000 1.136 54 Y CB -0.989 37.198 38.460 -0.455 0.000 0.975 54 Y HN -0.028 nan 8.280 nan 0.000 0.498 55 T N 0.436 114.793 114.554 -0.329 0.000 2.720 55 T HA -0.199 4.152 4.350 0.002 0.000 0.268 55 T C 1.905 176.415 174.700 -0.316 0.000 1.037 55 T CA 1.840 63.702 62.100 -0.396 0.000 1.144 55 T CB -0.261 68.334 68.868 -0.454 0.000 0.864 55 T HN 0.269 nan 8.240 nan 0.000 0.444 56 R N 0.184 120.518 120.500 -0.275 0.000 2.092 56 R HA 0.115 4.456 4.340 0.002 0.000 0.231 56 R C 2.382 178.518 176.300 -0.274 0.000 1.119 56 R CA 0.917 56.868 56.100 -0.250 0.000 0.970 56 R CB -0.375 29.759 30.300 -0.275 0.000 0.864 56 R HN 0.349 nan 8.270 nan 0.000 0.440 57 L N 0.293 121.302 121.223 -0.356 0.000 2.056 57 L HA -0.164 4.177 4.340 0.002 0.000 0.207 57 L C 2.482 179.206 176.870 -0.243 0.000 1.078 57 L CA 1.322 55.894 54.840 -0.446 0.000 0.749 57 L CB -0.356 41.375 42.059 -0.546 0.000 0.901 57 L HN 0.152 nan 8.230 nan 0.000 0.433 58 K N 0.170 120.363 120.400 -0.345 0.000 2.009 58 K HA -0.169 4.152 4.320 0.002 0.000 0.210 58 K C 1.963 178.466 176.600 -0.162 0.000 1.049 58 K CA 1.646 57.752 56.287 -0.301 0.000 0.929 58 K CB -0.043 32.169 32.500 -0.480 0.000 0.714 58 K HN 0.069 nan 8.250 nan 0.000 0.440 59 V N 1.142 120.961 119.914 -0.157 0.000 2.594 59 V HA -0.205 3.916 4.120 0.002 0.000 0.253 59 V C 2.238 178.296 176.094 -0.060 0.000 1.069 59 V CA 1.847 64.088 62.300 -0.099 0.000 1.082 59 V CB -0.657 31.108 31.823 -0.096 0.000 0.680 59 V HN 0.458 nan 8.190 nan 0.000 0.469 60 A N -0.549 122.254 122.820 -0.029 0.000 2.168 60 A HA 0.326 4.647 4.320 0.002 0.000 0.215 60 A C 2.088 179.693 177.584 0.035 0.000 1.152 60 A CA 1.313 53.380 52.037 0.051 0.000 0.716 60 A CB -0.419 18.686 19.000 0.175 0.000 0.794 60 A HN 1.164 nan 8.150 nan 0.000 0.465 61 G N -2.551 106.251 108.800 0.003 0.000 2.179 61 G HA2 -0.206 3.755 3.960 0.002 0.000 0.220 61 G HA3 -0.206 3.755 3.960 0.002 0.000 0.220 61 G C 0.054 174.878 174.900 -0.126 0.000 0.990 61 G CA -0.060 44.991 45.100 -0.082 0.000 0.646 61 G HN 0.278 nan 8.290 nan 0.000 0.517 62 F N 1.556 121.356 119.950 -0.249 0.000 2.539 62 F HA 0.430 4.958 4.527 0.002 0.000 0.340 62 F C 0.971 176.650 175.800 -0.202 0.000 1.185 62 F CA 0.222 58.024 58.000 -0.329 0.000 1.333 62 F CB 0.525 39.164 39.000 -0.602 0.000 1.152 62 F HN 0.073 nan 8.300 nan 0.000 0.602 63 D N 1.336 121.776 120.400 0.066 0.000 2.393 63 D HA 0.183 4.824 4.640 0.002 0.000 0.232 63 D C 0.499 176.947 176.300 0.247 0.000 1.192 63 D CA -0.329 53.743 54.000 0.120 0.000 0.882 63 D CB 0.698 41.575 40.800 0.128 0.000 1.038 63 D HN 0.293 nan 8.370 nan 0.000 0.499 64 V N 2.094 122.095 119.914 0.145 0.000 3.636 64 V HA 0.241 4.362 4.120 0.002 0.000 0.279 64 V C 1.873 178.102 176.094 0.224 0.000 1.263 64 V CA 0.555 62.965 62.300 0.184 0.000 1.182 64 V CB -0.674 31.099 31.823 -0.085 0.000 0.955 64 V HN 0.477 nan 8.190 nan 0.000 0.443 65 A N 1.459 124.385 122.820 0.176 0.000 1.883 65 A HA -0.027 4.294 4.320 0.002 0.000 0.217 65 A C 0.648 178.304 177.584 0.120 0.000 1.186 65 A CA 2.117 54.235 52.037 0.135 0.000 0.624 65 A CB -1.770 17.289 19.000 0.098 0.000 0.822 65 A HN 0.620 nan 8.150 nan 0.000 0.444 66 P HA -0.123 nan 4.420 nan 0.000 0.219 66 P C 1.256 178.598 177.300 0.069 0.000 1.146 66 P CA 0.863 63.989 63.100 0.043 0.000 0.808 66 P CB -0.106 31.564 31.700 -0.049 0.000 0.779 67 L N -0.915 120.395 121.223 0.144 0.000 2.179 67 L HA -0.068 4.273 4.340 0.002 0.000 0.208 67 L C 2.137 179.123 176.870 0.193 0.000 1.096 67 L CA 1.252 56.222 54.840 0.217 0.000 0.779 67 L CB -0.785 41.426 42.059 0.253 0.000 0.922 67 L HN -0.013 nan 8.230 nan 0.000 0.443 68 E N 0.187 120.474 120.200 0.147 0.000 2.274 68 E HA -0.095 4.256 4.350 0.002 0.000 0.194 68 E C 1.146 177.784 176.600 0.063 0.000 0.996 68 E CA 0.442 56.889 56.400 0.078 0.000 0.840 68 E CB 0.094 29.848 29.700 0.089 0.000 0.772 68 E HN 0.452 nan 8.360 nan 0.000 0.491 69 N N 0.650 119.389 118.700 0.065 0.000 2.280 69 N HA 0.001 4.742 4.740 0.002 0.000 0.192 69 N C 0.357 175.879 175.510 0.019 0.000 1.109 69 N CA 0.162 53.232 53.050 0.033 0.000 0.855 69 N CB 0.605 39.105 38.487 0.023 0.000 0.974 69 N HN 0.046 nan 8.380 nan 0.000 0.482 70 V N -0.968 118.969 119.914 0.037 0.000 2.904 70 V HA 0.293 4.414 4.120 0.002 0.000 0.305 70 V C 0.238 176.319 176.094 -0.023 0.000 1.067 70 V CA -0.902 61.395 62.300 -0.004 0.000 1.044 70 V CB 1.047 32.862 31.823 -0.014 0.000 1.050 70 V HN -0.016 nan 8.190 nan 0.000 0.475 71 Q N 1.649 121.412 119.800 -0.061 0.000 2.293 71 Q HA 0.657 4.998 4.340 0.002 0.000 0.251 71 Q C -1.002 174.941 176.000 -0.096 0.000 0.930 71 Q CA -0.480 55.282 55.803 -0.069 0.000 0.893 71 Q CB 1.895 30.583 28.738 -0.084 0.000 1.215 71 Q HN 0.737 nan 8.270 nan 0.000 0.425 72 V N 3.692 123.559 119.914 -0.078 0.000 2.709 72 V HA 0.454 4.575 4.120 0.002 0.000 0.308 72 V C -0.546 175.511 176.094 -0.061 0.000 1.062 72 V CA -0.688 61.552 62.300 -0.099 0.000 0.901 72 V CB 1.957 33.733 31.823 -0.078 0.000 1.003 72 V HN 0.654 nan 8.190 nan 0.000 0.425 73 I N 4.351 124.889 120.570 -0.054 0.000 2.354 73 I HA 0.428 4.599 4.170 0.002 0.000 0.286 73 I C 0.286 176.405 176.117 0.004 0.000 1.007 73 I CA -0.448 60.852 61.300 0.000 0.000 1.167 73 I CB 1.186 39.232 38.000 0.077 0.000 1.320 73 I HN 0.573 nan 8.210 nan 0.000 0.458 77 G N -2.303 106.503 108.800 0.011 0.000 2.758 77 G HA2 0.373 4.334 3.960 0.002 0.000 0.686 77 G HA3 0.373 4.334 3.960 0.002 0.000 0.686 77 G C 0.563 175.451 174.900 -0.019 0.000 1.389 77 G CA 0.714 45.813 45.100 -0.002 0.000 0.845 77 G HN 2.269 nan 8.290 nan 0.000 0.572 78 T N -2.837 111.687 114.554 -0.049 0.000 3.087 78 T HA 0.418 4.769 4.350 0.002 0.000 0.283 78 T C 0.452 175.092 174.700 -0.099 0.000 0.956 78 T CA 0.372 62.435 62.100 -0.063 0.000 0.894 78 T CB 0.514 69.343 68.868 -0.065 0.000 1.160 78 T HN 0.502 nan 8.240 nan 0.000 0.532 79 K N 3.003 123.322 120.400 -0.135 0.000 2.264 79 K HA 0.491 4.812 4.320 0.002 0.000 0.277 79 K C -1.198 175.367 176.600 -0.059 0.000 1.067 79 K CA -0.394 55.778 56.287 -0.191 0.000 0.900 79 K CB 0.751 32.961 32.500 -0.483 0.000 1.124 79 K HN 0.153 nan 8.250 nan 0.000 0.469 80 D N 3.265 123.638 120.400 -0.046 0.000 2.295 80 D HA 0.243 4.884 4.640 0.002 0.000 0.248 80 D C -0.066 176.209 176.300 -0.042 0.000 1.154 80 D CA -0.090 53.899 54.000 -0.018 0.000 0.857 80 D CB 0.783 41.570 40.800 -0.021 0.000 1.117 80 D HN 0.216 nan 8.370 nan 0.000 0.468 81 I N 1.346 121.900 120.570 -0.026 0.000 2.533 81 I HA 0.516 4.687 4.170 0.002 0.000 0.290 81 I C 0.974 177.107 176.117 0.026 0.000 1.056 81 I CA -0.350 60.848 61.300 -0.170 0.000 1.057 81 I CB 1.127 38.863 38.000 -0.441 0.000 1.240 81 I HN 0.552 nan 8.210 nan 0.000 0.423 82 G N 6.053 114.844 108.800 -0.016 0.000 2.760 82 G HA2 -0.206 3.755 3.960 0.002 0.000 0.246 82 G HA3 -0.206 3.755 3.960 0.002 0.000 0.246 82 G C -0.535 174.383 174.900 0.029 0.000 1.359 82 G CA -0.826 44.318 45.100 0.073 0.000 0.861 82 G HN 0.608 nan 8.290 nan 0.000 0.541 83 R N -0.391 120.120 120.500 0.018 0.000 2.325 83 R HA 0.454 4.795 4.340 0.002 0.000 0.323 83 R C 0.439 176.731 176.300 -0.013 0.000 1.177 83 R CA -0.266 55.831 56.100 -0.005 0.000 1.018 83 R CB 0.816 31.107 30.300 -0.015 0.000 1.070 83 R HN 0.513 nan 8.270 nan 0.000 0.495 84 V N 5.843 125.751 119.914 -0.009 0.000 2.446 84 V HA 0.016 4.137 4.120 0.002 0.000 0.276 84 V C 1.486 177.566 176.094 -0.024 0.000 1.030 84 V CA 0.213 62.505 62.300 -0.014 0.000 1.033 84 V CB 0.080 31.899 31.823 -0.007 0.000 0.993 84 V HN 0.763 nan 8.190 nan 0.000 0.477 85 I N 1.921 122.470 120.570 -0.034 0.000 3.976 85 I HA 0.709 4.880 4.170 0.002 0.000 0.337 85 I C 0.664 176.758 176.117 -0.039 0.000 1.359 85 I CA 0.047 61.322 61.300 -0.041 0.000 1.098 85 I CB 0.480 38.445 38.000 -0.059 0.000 1.027 85 I HN 0.610 nan 8.210 nan 0.000 0.394 86 G N 1.336 110.120 108.800 -0.027 0.000 2.473 86 G HA2 0.536 4.497 3.960 0.002 0.000 0.298 86 G HA3 0.536 4.497 3.960 0.002 0.000 0.298 86 G C -1.633 173.267 174.900 0.001 0.000 1.575 86 G CA -0.982 44.108 45.100 -0.017 0.000 0.846 86 G HN 0.151 nan 8.290 nan 0.000 0.585 87 R N 0.402 120.908 120.500 0.009 0.000 2.575 87 R HA 0.670 5.011 4.340 0.002 0.000 0.293 87 R C -0.976 175.340 176.300 0.027 0.000 0.983 87 R CA -0.772 55.338 56.100 0.017 0.000 0.887 87 R CB 2.427 32.732 30.300 0.007 0.000 1.184 87 R HN 0.396 nan 8.270 nan 0.000 0.445 88 L N 2.196 123.441 121.223 0.037 0.000 2.381 88 L HA 0.479 4.820 4.340 0.002 0.000 0.268 88 L C -0.604 176.284 176.870 0.029 0.000 0.997 88 L CA -1.221 53.645 54.840 0.044 0.000 0.818 88 L CB 2.289 44.393 42.059 0.076 0.000 1.310 88 L HN 0.514 nan 8.230 nan 0.000 0.416 89 N N 1.838 120.551 118.700 0.022 0.000 2.524 89 N HA 0.480 5.221 4.740 0.002 0.000 0.283 89 N C -0.770 174.744 175.510 0.006 0.000 1.142 89 N CA -0.260 52.795 53.050 0.010 0.000 0.984 89 N CB 1.235 39.722 38.487 0.001 0.000 1.155 89 N HN 0.399 nan 8.380 nan 0.000 0.467 90 I N 1.576 122.145 120.570 -0.002 0.000 2.306 90 I HA 0.143 4.314 4.170 0.002 0.000 0.288 90 I C 0.769 176.842 176.117 -0.074 0.000 1.036 90 I CA -0.183 61.109 61.300 -0.012 0.000 1.221 90 I CB 0.696 38.712 38.000 0.026 0.000 1.385 90 I HN 0.543 nan 8.210 nan 0.000 0.472 91 S N 4.556 120.211 115.700 -0.075 0.000 2.363 91 S HA -0.043 4.428 4.470 0.002 0.000 0.184 91 S C 0.967 175.418 174.600 -0.249 0.000 1.256 91 S CA 0.916 59.047 58.200 -0.115 0.000 1.818 91 S CB -0.016 63.147 63.200 -0.062 0.000 0.781 91 S HN 0.481 nan 8.310 nan 0.000 0.371 92 K N 1.215 121.495 120.400 -0.201 0.000 3.001 92 K HA 0.307 4.628 4.320 0.002 0.000 0.257 92 K C -1.392 175.088 176.600 -0.200 0.000 1.290 92 K CA -0.256 55.850 56.287 -0.301 0.000 1.252 92 K CB -1.162 31.293 32.500 -0.074 0.000 1.656 92 K HN 0.400 nan 8.250 nan 0.000 0.351 93 Y N -2.406 117.907 120.300 0.021 0.000 3.389 93 Y HA -0.291 4.260 4.550 0.001 0.000 0.213 93 Y C 0.113 176.015 175.900 0.002 0.000 1.272 93 Y CA 0.217 58.323 58.100 0.011 0.000 1.444 93 Y CB -2.469 36.001 38.460 0.016 0.000 1.445 93 Y HN 0.115 nan 8.280 nan 0.000 0.583 94 V N -2.992 116.964 119.914 0.070 0.000 3.232 94 V HA 0.861 4.982 4.120 0.002 0.000 0.303 94 V C -0.225 175.883 176.094 0.023 0.000 1.311 94 V CA -1.800 60.524 62.300 0.040 0.000 1.061 94 V CB 3.201 35.031 31.823 0.013 0.000 1.085 94 V HN 0.051 nan 8.190 nan 0.000 0.447 95 I N 1.320 121.903 120.570 0.022 0.000 2.509 95 I HA 0.496 4.667 4.170 0.002 0.000 0.293 95 I C 0.274 176.419 176.117 0.047 0.000 1.020 95 I CA -0.617 60.699 61.300 0.027 0.000 1.088 95 I CB 2.098 40.099 38.000 0.003 0.000 1.267 95 I HN 0.796 nan 8.210 nan 0.000 0.430 96 S N 3.942 119.677 115.700 0.060 0.000 2.481 96 S HA 0.064 4.535 4.470 0.002 0.000 0.282 96 S C 1.076 175.755 174.600 0.131 0.000 1.243 96 S CA -0.092 58.152 58.200 0.073 0.000 1.078 96 S CB 0.235 63.472 63.200 0.062 0.000 0.916 96 S HN 0.662 nan 8.310 nan 0.000 0.495 97 E N 3.166 123.445 120.200 0.130 0.000 2.150 97 E HA -0.218 4.133 4.350 0.002 0.000 0.193 97 E C 2.152 178.876 176.600 0.208 0.000 0.985 97 E CA 1.280 57.809 56.400 0.216 0.000 0.814 97 E CB 0.019 29.791 29.700 0.121 0.000 0.752 97 E HN 0.946 nan 8.360 nan 0.000 0.466 98 Q N 0.907 120.780 119.800 0.121 0.000 2.119 98 Q HA -0.155 4.186 4.340 0.002 0.000 0.201 98 Q C 1.598 177.653 176.000 0.091 0.000 0.972 98 Q CA 1.258 57.115 55.803 0.090 0.000 0.847 98 Q CB -0.170 28.600 28.738 0.054 0.000 0.903 98 Q HN 0.261 nan 8.270 nan 0.000 0.433 99 E N 0.136 120.398 120.200 0.103 0.000 2.152 99 E HA -0.103 4.248 4.350 0.002 0.000 0.192 99 E C 0.297 176.966 176.600 0.114 0.000 0.983 99 E CA 0.247 56.700 56.400 0.088 0.000 0.818 99 E CB -0.063 29.686 29.700 0.082 0.000 0.758 99 E HN 0.289 nan 8.360 nan 0.000 0.467 103 I N 1.759 122.257 120.570 -0.121 0.000 2.400 103 I HA -0.080 4.091 4.170 0.002 0.000 0.248 103 I C 2.301 178.310 176.117 -0.181 0.000 1.109 103 I CA 1.156 62.370 61.300 -0.143 0.000 1.425 103 I CB 0.111 38.016 38.000 -0.158 0.000 1.094 103 I HN 0.093 nan 8.210 nan 0.000 0.425 104 V N -1.236 118.508 119.914 -0.284 0.000 3.305 104 V HA -0.077 4.044 4.120 0.002 0.000 0.269 104 V C 2.249 178.311 176.094 -0.054 0.000 1.157 104 V CA 1.410 63.581 62.300 -0.215 0.000 1.157 104 V CB -1.001 30.633 31.823 -0.316 0.000 0.772 104 V HN 0.478 nan 8.190 nan 0.000 0.498 105 S N 1.569 117.239 115.700 -0.051 0.000 2.515 105 S HA -0.199 4.272 4.470 0.002 0.000 0.231 105 S C 1.833 176.433 174.600 0.001 0.000 0.987 105 S CA 0.978 59.181 58.200 0.004 0.000 0.936 105 S CB -0.534 62.661 63.200 -0.009 0.000 0.766 105 S HN 0.908 nan 8.310 nan 0.000 0.528 106 Q N 0.497 120.275 119.800 -0.037 0.000 2.451 106 Q HA 0.294 4.635 4.340 0.002 0.000 0.206 106 Q C 0.281 176.236 176.000 -0.075 0.000 0.947 106 Q CA -0.007 55.767 55.803 -0.048 0.000 0.937 106 Q CB -0.400 28.303 28.738 -0.057 0.000 1.025 106 Q HN 0.487 nan 8.270 nan 0.000 0.511 107 L N 1.656 122.820 121.223 -0.098 0.000 2.331 107 L HA 0.248 4.589 4.340 0.002 0.000 0.278 107 L C 0.473 177.191 176.870 -0.254 0.000 1.106 107 L CA -0.350 54.346 54.840 -0.239 0.000 0.824 107 L CB 0.899 42.721 42.059 -0.394 0.000 1.142 107 L HN 0.007 nan 8.230 nan 0.000 0.443 108 K N 0.963 121.203 120.400 -0.266 0.000 2.501 108 K HA 0.147 4.468 4.320 0.002 0.000 0.204 108 K C -0.607 175.882 176.600 -0.185 0.000 1.067 108 K CA 0.027 56.221 56.287 -0.156 0.000 1.060 108 K CB 0.354 32.810 32.500 -0.073 0.000 0.873 108 K HN 0.381 nan 8.250 nan 0.000 0.540 109 D N 0.631 120.815 120.400 -0.360 0.000 2.404 109 D HA 0.143 4.784 4.640 0.002 0.000 0.267 109 D C -1.333 174.778 176.300 -0.314 0.000 1.194 109 D CA -0.360 53.496 54.000 -0.241 0.000 0.910 109 D CB 0.041 40.735 40.800 -0.177 0.000 1.090 109 D HN -0.047 nan 8.370 nan 0.000 0.511 110 Y N 1.985 122.267 120.300 -0.030 0.000 2.457 110 Y HA 0.515 5.066 4.550 0.002 0.000 0.333 110 Y C -1.298 174.587 175.900 -0.026 0.000 1.119 110 Y CA -1.532 56.551 58.100 -0.029 0.000 1.143 110 Y CB 0.872 39.319 38.460 -0.023 0.000 1.230 110 Y HN 0.222 nan 8.280 nan 0.000 0.469 111 P HA 0.485 nan 4.420 nan 0.000 0.278 111 P C -1.190 176.166 177.300 0.095 0.000 1.266 111 P CA -0.426 62.784 63.100 0.185 0.000 0.807 111 P CB 1.712 33.466 31.700 0.090 0.000 1.094 112 V N -2.490 117.485 119.914 0.103 0.000 3.102 112 V HA 0.540 4.661 4.120 0.002 0.000 0.312 112 V C -0.378 175.730 176.094 0.023 0.000 1.135 112 V CA -1.093 61.218 62.300 0.018 0.000 1.022 112 V CB 2.006 33.824 31.823 -0.010 0.000 1.056 112 V HN 0.288 nan 8.190 nan 0.000 0.436 113 I N 2.951 123.523 120.570 0.003 0.000 2.331 113 I HA 0.389 4.560 4.170 0.002 0.000 0.292 113 I C 0.122 176.290 176.117 0.086 0.000 0.998 113 I CA 0.228 61.580 61.300 0.086 0.000 1.267 113 I CB 0.861 38.907 38.000 0.077 0.000 1.386 113 I HN 0.956 nan 8.210 nan 0.000 0.476 114 N N 8.405 127.176 118.700 0.118 0.000 2.706 114 N HA 0.366 5.107 4.740 0.002 0.000 0.240 114 N C -2.753 172.784 175.510 0.046 0.000 1.039 114 N CA -1.381 51.689 53.050 0.034 0.000 0.888 114 N CB 1.408 39.886 38.487 -0.014 0.000 1.128 114 N HN 0.205 nan 8.380 nan 0.000 0.512 115 P HA 0.143 nan 4.420 nan 0.000 0.285 115 P C -0.952 176.248 177.300 -0.166 0.000 1.259 115 P CA -0.298 62.818 63.100 0.027 0.000 0.794 115 P CB 1.565 33.210 31.700 -0.093 0.000 0.940 116 V N 5.135 124.936 119.914 -0.190 0.000 2.378 116 V HA 0.351 4.472 4.120 0.002 0.000 0.288 116 V C 0.012 176.030 176.094 -0.127 0.000 1.016 116 V CA -0.438 61.674 62.300 -0.314 0.000 0.840 116 V CB 0.968 32.330 31.823 -0.768 0.000 0.994 116 V HN 0.353 nan 8.190 nan 0.000 0.431 117 L N 3.705 124.828 121.223 -0.168 0.000 2.334 117 L HA 0.827 5.168 4.340 0.002 0.000 0.276 117 L C 1.150 178.007 176.870 -0.022 0.000 1.014 117 L CA -0.329 54.437 54.840 -0.123 0.000 0.815 117 L CB 1.627 43.450 42.059 -0.395 0.000 1.268 117 L HN 0.830 nan 8.230 nan 0.000 0.428 118 G N 1.605 110.451 108.800 0.076 0.000 2.132 118 G HA2 -0.276 3.685 3.960 0.002 0.000 0.234 118 G HA3 -0.276 3.685 3.960 0.002 0.000 0.234 118 G C 0.463 175.255 174.900 -0.181 0.000 0.989 118 G CA 0.370 45.407 45.100 -0.107 0.000 0.676 118 G HN 0.585 nan 8.290 nan 0.000 0.522 119 L N 1.243 122.479 121.223 0.020 0.000 2.083 119 L HA -0.004 4.337 4.340 0.002 0.000 0.209 119 L C 2.853 179.721 176.870 -0.002 0.000 1.083 119 L CA 2.798 57.678 54.840 0.068 0.000 0.752 119 L CB -0.407 41.792 42.059 0.234 0.000 0.899 119 L HN 0.621 nan 8.230 nan 0.000 0.433 120 H N -1.112 118.001 119.070 0.070 0.000 2.489 120 H HA -0.147 4.410 4.556 0.002 0.000 0.293 120 H C 1.714 177.031 175.328 -0.017 0.000 1.066 120 H CA 1.321 57.379 56.048 0.016 0.000 1.305 120 H CB -0.456 29.303 29.762 -0.006 0.000 1.386 120 H HN 0.435 nan 8.280 nan 0.000 0.551 121 K N 0.719 120.887 120.400 -0.387 0.000 2.062 121 K HA 0.048 4.369 4.320 0.002 0.000 0.205 121 K C 2.592 179.093 176.600 -0.164 0.000 1.051 121 K CA 0.781 56.930 56.287 -0.230 0.000 0.941 121 K CB 0.117 32.486 32.500 -0.219 0.000 0.719 121 K HN 0.200 nan 8.250 nan 0.000 0.440 122 L N 0.921 122.079 121.223 -0.109 0.000 2.131 122 L HA -0.180 4.161 4.340 0.002 0.000 0.210 122 L C 2.294 179.098 176.870 -0.109 0.000 1.092 122 L CA 1.144 55.952 54.840 -0.053 0.000 0.759 122 L CB -0.401 41.677 42.059 0.032 0.000 0.903 122 L HN 0.192 nan 8.230 nan 0.000 0.435 123 I N -0.754 119.764 120.570 -0.086 0.000 2.286 123 I HA -0.261 3.910 4.170 0.002 0.000 0.245 123 I C 2.396 178.348 176.117 -0.277 0.000 1.104 123 I CA 0.665 61.926 61.300 -0.064 0.000 1.397 123 I CB -0.136 37.883 38.000 0.031 0.000 1.072 123 I HN 0.188 nan 8.210 nan 0.000 0.417 124 L N 0.684 121.666 121.223 -0.402 0.000 2.191 124 L HA -0.158 4.183 4.340 0.002 0.000 0.212 124 L C 2.113 178.557 176.870 -0.711 0.000 1.103 124 L CA 1.834 56.215 54.840 -0.765 0.000 0.769 124 L CB -0.356 41.490 42.059 -0.355 0.000 0.908 124 L HN 0.165 nan 8.230 nan 0.000 0.438 125 L N -1.147 119.753 121.223 -0.537 0.000 2.270 125 L HA 0.175 4.516 4.340 0.002 0.000 0.210 125 L C 1.423 177.840 176.870 -0.755 0.000 1.104 125 L CA 0.339 54.752 54.840 -0.711 0.000 0.804 125 L CB -0.700 40.717 42.059 -1.069 0.000 0.937 125 L HN 0.373 nan 8.230 nan 0.000 0.450 126 G N -0.380 108.161 108.800 -0.431 0.000 2.488 126 G HA2 0.320 4.281 3.960 0.002 0.000 0.318 126 G HA3 0.320 4.281 3.960 0.002 0.000 0.318 126 G C -0.556 174.443 174.900 0.166 0.000 1.188 126 G CA -0.535 44.543 45.100 -0.037 0.000 0.944 126 G HN 0.213 nan 8.290 nan 0.000 0.495 127 N N -1.602 117.213 118.700 0.192 0.000 2.476 127 N HA 0.234 4.975 4.740 0.002 0.000 0.287 127 N C 1.236 176.833 175.510 0.146 0.000 1.262 127 N CA -0.067 53.081 53.050 0.164 0.000 0.980 127 N CB -0.293 38.286 38.487 0.153 0.000 1.163 127 N HN 0.247 nan 8.380 nan 0.000 0.592 128 T N -0.605 114.012 114.554 0.104 0.000 2.665 128 T HA -0.174 4.177 4.350 0.002 0.000 0.268 128 T C 1.251 176.028 174.700 0.128 0.000 1.035 128 T CA 1.491 63.644 62.100 0.088 0.000 1.151 128 T CB -0.615 68.294 68.868 0.069 0.000 0.862 128 T HN 0.450 nan 8.240 nan 0.000 0.438 129 F N 1.889 121.860 119.950 0.036 0.000 2.134 129 F HA -0.088 4.440 4.527 0.001 0.000 0.299 129 F C 2.264 178.095 175.800 0.051 0.000 1.097 129 F CA 1.393 59.414 58.000 0.036 0.000 1.264 129 F CB -0.264 38.756 39.000 0.034 0.000 1.001 129 F HN 0.226 nan 8.300 nan 0.000 0.479 130 E N -0.314 119.952 120.200 0.110 0.000 2.152 130 E HA -0.168 4.183 4.350 0.002 0.000 0.192 130 E C 1.873 178.476 176.600 0.004 0.000 0.983 130 E CA 1.215 57.645 56.400 0.050 0.000 0.818 130 E CB -0.355 29.481 29.700 0.226 0.000 0.758 130 E HN 0.592 nan 8.360 nan 0.000 0.467 131 N N 0.750 119.472 118.700 0.037 0.000 2.120 131 N HA -0.118 4.623 4.740 0.002 0.000 0.188 131 N C 1.891 177.380 175.510 -0.034 0.000 1.024 131 N CA 0.745 53.811 53.050 0.027 0.000 0.852 131 N CB -0.051 38.473 38.487 0.062 0.000 1.003 131 N HN 0.082 nan 8.380 nan 0.000 0.424 132 I N 1.439 121.960 120.570 -0.081 0.000 2.286 132 I HA -0.237 3.934 4.170 0.002 0.000 0.248 132 I C 1.628 177.651 176.117 -0.156 0.000 1.115 132 I CA 0.828 62.057 61.300 -0.117 0.000 1.392 132 I CB -0.262 37.653 38.000 -0.142 0.000 1.065 132 I HN 0.205 nan 8.210 nan 0.000 0.418 133 N N 0.441 119.011 118.700 -0.217 0.000 2.244 133 N HA -0.102 4.639 4.740 0.002 0.000 0.183 133 N C 1.923 177.376 175.510 -0.095 0.000 1.016 133 N CA 1.055 53.992 53.050 -0.189 0.000 0.866 133 N CB -0.218 38.135 38.487 -0.223 0.000 0.980 133 N HN 0.202 nan 8.380 nan 0.000 0.430 134 V N 0.761 120.641 119.914 -0.058 0.000 2.358 134 V HA -0.123 3.998 4.120 0.002 0.000 0.246 134 V C 2.412 178.483 176.094 -0.039 0.000 1.047 134 V CA 1.008 63.296 62.300 -0.020 0.000 1.035 134 V CB -0.387 31.441 31.823 0.009 0.000 0.658 134 V HN 0.040 nan 8.190 nan 0.000 0.452 135 V N -0.438 119.441 119.914 -0.059 0.000 2.427 135 V HA -0.148 3.973 4.120 0.002 0.000 0.248 135 V C 1.613 177.657 176.094 -0.085 0.000 1.051 135 V CA 1.330 63.583 62.300 -0.078 0.000 1.048 135 V CB -0.474 31.307 31.823 -0.070 0.000 0.666 135 V HN 0.495 nan 8.190 nan 0.000 0.456 139 S N 0.644 116.294 115.700 -0.083 0.000 2.515 139 S HA -0.040 4.431 4.470 0.002 0.000 0.231 139 S C 1.274 175.815 174.600 -0.100 0.000 0.987 139 S CA 1.329 59.481 58.200 -0.080 0.000 0.936 139 S CB -0.334 62.817 63.200 -0.081 0.000 0.766 139 S HN 0.573 nan 8.310 nan 0.000 0.528 140 N N 0.525 119.115 118.700 -0.183 0.000 2.494 140 N HA 0.092 4.833 4.740 0.002 0.000 0.182 140 N C 0.218 175.495 175.510 -0.388 0.000 1.076 140 N CA 0.745 53.603 53.050 -0.320 0.000 0.908 140 N CB -0.238 37.964 38.487 -0.474 0.000 0.967 140 N HN 0.562 nan 8.380 nan 0.000 0.449 141 Y N -0.139 120.166 120.300 0.009 0.000 2.442 141 Y HA 0.247 4.798 4.550 0.002 0.000 0.250 141 Y C 0.767 176.678 175.900 0.019 0.000 1.113 141 Y CA -0.463 57.657 58.100 0.034 0.000 1.273 141 Y CB 0.105 38.611 38.460 0.077 0.000 1.138 141 Y HN -0.295 nan 8.280 nan 0.000 0.522 142 V N 0.840 120.817 119.914 0.105 0.000 2.694 142 V HA 0.202 4.323 4.120 0.002 0.000 0.306 142 V C 1.359 177.475 176.094 0.037 0.000 1.054 142 V CA 1.598 63.930 62.300 0.053 0.000 1.161 142 V CB 0.191 32.016 31.823 0.004 0.000 0.916 142 V HN 0.720 nan 8.190 nan 0.000 0.490 143 G N 4.045 112.863 108.800 0.031 0.000 2.268 143 G HA2 -0.258 3.703 3.960 0.002 0.000 0.240 143 G HA3 -0.258 3.703 3.960 0.002 0.000 0.240 143 G C 0.373 175.286 174.900 0.021 0.000 1.010 143 G CA 0.142 45.253 45.100 0.018 0.000 0.618 143 G HN 0.931 nan 8.290 nan 0.000 0.516 144 R N 1.312 121.839 120.500 0.044 0.000 2.404 144 R HA 0.410 4.751 4.340 0.002 0.000 0.315 144 R C 0.518 176.821 176.300 0.004 0.000 1.032 144 R CA 0.362 56.478 56.100 0.028 0.000 0.992 144 R CB 0.518 30.860 30.300 0.070 0.000 0.959 144 R HN 0.426 nan 8.270 nan 0.000 0.428 145 E N 2.295 122.483 120.200 -0.020 0.000 2.516 145 E HA -0.125 4.226 4.350 0.002 0.000 0.199 145 E C 0.325 176.902 176.600 -0.038 0.000 1.069 145 E CA 0.550 56.937 56.400 -0.021 0.000 0.876 145 E CB 0.186 29.874 29.700 -0.020 0.000 0.843 145 E HN 0.693 nan 8.360 nan 0.000 0.530 146 E N 0.823 120.966 120.200 -0.096 0.000 2.409 146 E HA -0.097 4.254 4.350 0.002 0.000 0.198 146 E C 0.788 177.431 176.600 0.073 0.000 1.024 146 E CA 0.607 56.916 56.400 -0.152 0.000 0.861 146 E CB 0.142 29.549 29.700 -0.488 0.000 0.788 146 E HN 0.090 nan 8.360 nan 0.000 0.521 147 R N -0.430 120.095 120.500 0.042 0.000 2.741 147 R HA 0.345 4.686 4.340 0.002 0.000 0.274 147 R C -1.611 174.698 176.300 0.015 0.000 1.029 147 R CA -0.648 55.486 56.100 0.056 0.000 0.880 147 R CB 0.091 30.434 30.300 0.070 0.000 1.264 147 R HN -0.026 nan 8.270 nan 0.000 0.465 148 I N 1.441 122.009 120.570 -0.003 0.000 2.411 148 I HA 0.493 4.664 4.170 0.002 0.000 0.284 148 I C -0.128 175.892 176.117 -0.162 0.000 1.012 148 I CA -0.911 60.328 61.300 -0.100 0.000 1.119 148 I CB 1.890 39.849 38.000 -0.070 0.000 1.261 148 I HN 0.792 nan 8.210 nan 0.000 0.448 149 A N 6.658 129.353 122.820 -0.209 0.000 2.301 149 A HA 0.755 5.076 4.320 0.002 0.000 0.312 149 A C -1.065 176.332 177.584 -0.311 0.000 1.182 149 A CA -0.162 51.785 52.037 -0.151 0.000 0.826 149 A CB 0.286 19.286 19.000 0.000 0.000 1.134 149 A HN 0.553 nan 8.150 nan 0.000 0.501 150 F N 1.789 121.745 119.950 0.010 0.000 2.366 150 F HA 0.340 4.868 4.527 0.002 0.000 0.366 150 F C -0.859 175.023 175.800 0.137 0.000 1.096 150 F CA -0.143 57.909 58.000 0.088 0.000 1.060 150 F CB 1.145 40.269 39.000 0.206 0.000 1.282 150 F HN 0.514 nan 8.300 nan 0.000 0.450 151 Y N 3.433 123.858 120.300 0.210 0.000 2.556 151 Y HA 0.280 4.831 4.550 0.002 0.000 0.352 151 Y C -0.299 175.765 175.900 0.275 0.000 1.006 151 Y CA -0.669 57.564 58.100 0.223 0.000 1.277 151 Y CB -0.007 38.517 38.460 0.107 0.000 1.136 151 Y HN 0.331 nan 8.280 nan 0.000 0.523 152 F N 3.769 123.901 119.950 0.304 0.000 2.444 152 F HA 0.379 4.907 4.527 0.002 0.000 0.360 152 F C 0.225 176.320 175.800 0.491 0.000 1.106 152 F CA -0.808 57.456 58.000 0.440 0.000 1.170 152 F CB 0.456 39.694 39.000 0.397 0.000 1.113 152 F HN 0.184 nan 8.300 nan 0.000 0.521 153 V N 1.727 121.872 119.914 0.385 0.000 2.709 153 V HA 0.490 4.611 4.120 0.002 0.000 0.308 153 V C -0.413 175.241 176.094 -0.734 0.000 1.062 153 V CA -1.114 61.230 62.300 0.073 0.000 0.901 153 V CB 1.832 33.728 31.823 0.122 0.000 1.003 153 V HN 0.666 nan 8.190 nan 0.000 0.425 154 N N 3.644 121.578 118.700 -1.277 0.000 2.400 154 N HA 0.129 4.870 4.740 0.002 0.000 0.267 154 N C 1.084 176.242 175.510 -0.586 0.000 1.208 154 N CA 0.282 52.562 53.050 -1.282 0.000 0.951 154 N CB 0.853 38.640 38.487 -1.166 0.000 1.227 154 N HN 0.954 nan 8.380 nan 0.000 0.488 155 R N 3.974 124.231 120.500 -0.406 0.000 2.096 155 R HA -0.159 4.182 4.340 0.002 0.000 0.240 155 R C 0.895 177.124 176.300 -0.119 0.000 1.139 155 R CA 1.538 57.527 56.100 -0.185 0.000 0.952 155 R CB 0.063 30.293 30.300 -0.116 0.000 0.854 155 R HN 0.549 nan 8.270 nan 0.000 0.436 156 N N 0.109 118.738 118.700 -0.117 0.000 2.166 156 N HA -0.128 4.613 4.740 0.002 0.000 0.186 156 N C 1.825 177.313 175.510 -0.036 0.000 1.019 156 N CA 1.270 54.285 53.050 -0.059 0.000 0.856 156 N CB -0.274 38.186 38.487 -0.044 0.000 0.993 156 N HN 0.082 nan 8.380 nan 0.000 0.426 157 V N 1.916 121.791 119.914 -0.065 0.000 2.287 157 V HA -0.193 3.928 4.120 0.002 0.000 0.248 157 V C 2.281 178.402 176.094 0.045 0.000 1.053 157 V CA 1.315 63.612 62.300 -0.004 0.000 1.027 157 V CB -0.377 31.454 31.823 0.013 0.000 0.646 157 V HN 0.220 nan 8.190 nan 0.000 0.447 158 I N -0.266 120.323 120.570 0.032 0.000 2.202 158 I HA -0.233 3.938 4.170 0.002 0.000 0.242 158 I C 2.595 178.754 176.117 0.070 0.000 1.091 158 I CA 1.860 63.205 61.300 0.075 0.000 1.368 158 I CB -0.423 37.607 38.000 0.050 0.000 1.058 158 I HN 0.396 nan 8.210 nan 0.000 0.410 159 E N 1.631 121.846 120.200 0.026 0.000 2.085 159 E HA -0.259 4.092 4.350 0.002 0.000 0.194 159 E C 2.106 178.720 176.600 0.024 0.000 0.994 159 E CA 1.490 57.900 56.400 0.016 0.000 0.801 159 E CB 0.123 29.822 29.700 -0.002 0.000 0.743 159 E HN 0.408 nan 8.360 nan 0.000 0.453 160 K N -1.017 119.405 120.400 0.037 0.000 2.155 160 K HA -0.141 4.180 4.320 0.002 0.000 0.203 160 K C 2.198 178.838 176.600 0.066 0.000 1.052 160 K CA 1.266 57.578 56.287 0.040 0.000 0.948 160 K CB -0.210 32.313 32.500 0.039 0.000 0.728 160 K HN 0.215 nan 8.250 nan 0.000 0.448 161 H N -0.013 119.055 119.070 -0.003 0.000 2.333 161 H HA 0.095 4.652 4.556 0.002 0.000 0.302 161 H C -0.139 175.188 175.328 -0.002 0.000 1.075 161 H CA 1.102 57.149 56.048 -0.002 0.000 1.348 161 H CB 0.440 30.200 29.762 -0.003 0.000 1.393 161 H HN -0.052 nan 8.280 nan 0.000 0.509 162 S N -0.845 114.829 115.700 -0.042 0.000 2.387 162 S HA 0.208 4.679 4.470 0.002 0.000 0.211 162 S C 0.568 175.157 174.600 -0.019 0.000 1.055 162 S CA -0.026 58.117 58.200 -0.096 0.000 1.133 162 S CB 0.461 63.593 63.200 -0.115 0.000 1.235 162 S HN 0.377 nan 8.310 nan 0.000 0.425 163 S N 4.436 120.123 115.700 -0.023 0.000 2.370 163 S HA -0.003 4.468 4.470 0.002 0.000 0.226 163 S C -1.015 173.578 174.600 -0.011 0.000 1.033 163 S CA 1.775 59.968 58.200 -0.011 0.000 1.011 163 S CB -0.600 62.592 63.200 -0.013 0.000 0.852 163 S HN 0.625 nan 8.310 nan 0.000 0.457 164 P HA -0.068 nan 4.420 nan 0.000 0.216 164 P C 1.301 178.594 177.300 -0.011 0.000 1.150 164 P CA 0.875 63.966 63.100 -0.014 0.000 0.837 164 P CB -0.092 31.599 31.700 -0.016 0.000 0.786 165 I N -1.382 119.184 120.570 -0.006 0.000 2.286 165 I HA -0.176 3.995 4.170 0.002 0.000 0.248 165 I C 2.176 178.290 176.117 -0.004 0.000 1.115 165 I CA 1.271 62.571 61.300 -0.000 0.000 1.392 165 I CB -1.543 36.471 38.000 0.023 0.000 1.065 165 I HN 0.006 nan 8.210 nan 0.000 0.418 166 L N 1.038 122.261 121.223 0.000 0.000 2.056 166 L HA -0.174 4.167 4.340 0.002 0.000 0.207 166 L C 2.128 178.989 176.870 -0.014 0.000 1.078 166 L CA 1.924 56.761 54.840 -0.005 0.000 0.749 166 L CB -0.836 41.221 42.059 -0.003 0.000 0.901 166 L HN 0.171 nan 8.230 nan 0.000 0.433 167 D N -0.608 119.785 120.400 -0.013 0.000 2.117 167 D HA -0.187 4.454 4.640 0.002 0.000 0.197 167 D C 2.301 178.589 176.300 -0.021 0.000 0.987 167 D CA 1.524 55.515 54.000 -0.015 0.000 0.829 167 D CB 0.037 40.830 40.800 -0.012 0.000 0.961 167 D HN 0.370 nan 8.370 nan 0.000 0.460 168 L N 0.538 121.747 121.223 -0.023 0.000 2.017 168 L HA -0.147 4.194 4.340 0.002 0.000 0.208 168 L C 2.709 179.553 176.870 -0.044 0.000 1.073 168 L CA 0.539 55.360 54.840 -0.032 0.000 0.745 168 L CB -0.329 41.711 42.059 -0.032 0.000 0.894 168 L HN 0.060 nan 8.230 nan 0.000 0.432 169 L N -0.275 120.920 121.223 -0.047 0.000 2.013 169 L HA -0.277 4.064 4.340 0.002 0.000 0.212 169 L C 2.616 179.446 176.870 -0.067 0.000 1.073 169 L CA 1.596 56.394 54.840 -0.070 0.000 0.753 169 L CB -0.385 41.637 42.059 -0.062 0.000 0.890 169 L HN 0.356 nan 8.230 nan 0.000 0.432 170 E N -0.722 119.453 120.200 -0.042 0.000 2.204 170 E HA -0.276 4.075 4.350 0.002 0.000 0.195 170 E C 1.937 178.518 176.600 -0.031 0.000 0.990 170 E CA 0.979 57.360 56.400 -0.031 0.000 0.821 170 E CB -0.022 29.668 29.700 -0.017 0.000 0.750 170 E HN 0.514 nan 8.360 nan 0.000 0.477 171 E N 0.811 120.991 120.200 -0.033 0.000 2.107 171 E HA -0.135 4.216 4.350 0.002 0.000 0.191 171 E C 2.207 178.785 176.600 -0.037 0.000 0.982 171 E CA 1.291 57.673 56.400 -0.030 0.000 0.809 171 E CB 0.264 29.947 29.700 -0.027 0.000 0.756 171 E HN 0.223 nan 8.360 nan 0.000 0.459 172 V N -0.282 119.600 119.914 -0.053 0.000 2.951 172 V HA 0.025 4.146 4.120 0.002 0.000 0.255 172 V C 1.339 177.394 176.094 -0.065 0.000 1.088 172 V CA 0.482 62.746 62.300 -0.061 0.000 1.109 172 V CB -0.697 31.079 31.823 -0.079 0.000 0.724 172 V HN 0.109 nan 8.190 nan 0.000 0.471 173 V N -0.235 119.636 119.914 -0.071 0.000 3.083 173 V HA 0.484 4.605 4.120 0.002 0.000 0.306 173 V C 1.579 177.653 176.094 -0.034 0.000 1.077 173 V CA 0.519 62.779 62.300 -0.067 0.000 1.073 173 V CB 0.674 32.449 31.823 -0.080 0.000 1.081 173 V HN 0.522 nan 8.190 nan 0.000 0.474 174 T N -1.500 113.040 114.554 -0.024 0.000 3.051 174 T HA 0.253 4.604 4.350 0.002 0.000 0.255 174 T C 0.783 175.499 174.700 0.026 0.000 1.085 174 T CA 0.584 62.684 62.100 0.000 0.000 1.109 174 T CB -0.006 68.865 68.868 0.006 0.000 0.921 174 T HN 0.698 nan 8.240 nan 0.000 0.488 175 S N 0.095 115.808 115.700 0.023 0.000 2.546 175 S HA 0.745 5.216 4.470 0.002 0.000 0.274 175 S C -1.313 173.318 174.600 0.051 0.000 1.121 175 S CA -0.869 57.376 58.200 0.075 0.000 0.887 175 S CB 1.692 65.000 63.200 0.180 0.000 1.094 175 S HN 0.376 nan 8.310 nan 0.000 0.474 176 I N 2.876 123.495 120.570 0.081 0.000 2.534 176 I HA 0.457 4.628 4.170 0.002 0.000 0.288 176 I C -1.275 174.904 176.117 0.103 0.000 1.077 176 I CA -0.521 60.819 61.300 0.067 0.000 1.051 176 I CB 1.597 39.621 38.000 0.040 0.000 1.234 176 I HN 0.298 nan 8.210 nan 0.000 0.425 177 L N 5.376 126.664 121.223 0.109 0.000 2.354 177 L HA 0.612 4.953 4.340 0.002 0.000 0.269 177 L C -0.524 176.398 176.870 0.087 0.000 1.005 177 L CA -0.569 54.351 54.840 0.133 0.000 0.819 177 L CB 2.381 44.561 42.059 0.202 0.000 1.311 177 L HN 0.588 nan 8.230 nan 0.000 0.423 178 E N 2.735 122.985 120.200 0.083 0.000 2.241 178 E HA 0.424 4.775 4.350 0.002 0.000 0.263 178 E C -1.238 175.404 176.600 0.070 0.000 0.882 178 E CA -0.613 55.827 56.400 0.067 0.000 0.769 178 E CB 1.717 31.446 29.700 0.049 0.000 1.185 178 E HN 0.475 nan 8.360 nan 0.000 0.415 179 I N 4.478 125.097 120.570 0.082 0.000 2.452 179 I HA 0.148 4.319 4.170 0.002 0.000 0.287 179 I C 0.641 176.793 176.117 0.058 0.000 1.079 179 I CA 0.187 61.530 61.300 0.071 0.000 1.387 179 I CB 0.743 38.796 38.000 0.089 0.000 1.404 179 I HN 0.552 nan 8.210 nan 0.000 0.522 180 T N 0.179 114.756 114.554 0.038 0.000 2.883 180 T HA 0.291 4.642 4.350 0.002 0.000 0.284 180 T C 0.580 175.289 174.700 0.016 0.000 1.041 180 T CA -0.790 61.326 62.100 0.028 0.000 1.007 180 T CB 1.916 70.798 68.868 0.023 0.000 1.220 180 T HN 0.427 nan 8.240 nan 0.000 0.552 181 D N 0.595 121.001 120.400 0.011 0.000 2.219 181 D HA -0.047 4.594 4.640 0.002 0.000 0.205 181 D C 2.144 178.444 176.300 -0.001 0.000 0.970 181 D CA 1.616 55.618 54.000 0.003 0.000 0.851 181 D CB -0.066 40.736 40.800 0.003 0.000 0.943 181 D HN 0.674 nan 8.370 nan 0.000 0.488 182 S N -0.820 114.881 115.700 0.002 0.000 2.528 182 S HA 0.366 4.837 4.470 0.002 0.000 0.219 182 S C 1.078 175.676 174.600 -0.003 0.000 0.985 182 S CA 0.435 58.634 58.200 -0.001 0.000 0.914 182 S CB 1.108 64.309 63.200 0.003 0.000 0.776 182 S HN 0.316 nan 8.310 nan 0.000 0.526 183 G N 0.550 109.349 108.800 -0.000 0.000 2.352 183 G HA2 0.265 4.226 3.960 0.002 0.000 0.283 183 G HA3 0.265 4.226 3.960 0.002 0.000 0.283 183 G C -1.762 173.146 174.900 0.014 0.000 1.308 183 G CA -0.912 44.186 45.100 -0.003 0.000 0.892 183 G HN 0.284 nan 8.290 nan 0.000 0.504 184 I N 1.271 121.856 120.570 0.025 0.000 2.315 184 I HA 0.448 4.619 4.170 0.002 0.000 0.291 184 I C 0.295 176.455 176.117 0.072 0.000 1.006 184 I CA -0.526 60.810 61.300 0.059 0.000 1.265 184 I CB 1.553 39.609 38.000 0.094 0.000 1.387 184 I HN 0.518 nan 8.210 nan 0.000 0.475 185 I N 7.298 127.908 120.570 0.067 0.000 2.396 185 I HA 0.324 4.495 4.170 0.002 0.000 0.292 185 I C -0.192 175.973 176.117 0.079 0.000 0.999 185 I CA -0.455 60.882 61.300 0.061 0.000 1.310 185 I CB 0.917 38.944 38.000 0.044 0.000 1.404 185 I HN 0.483 nan 8.210 nan 0.000 0.496 186 I N 8.608 129.222 120.570 0.074 0.000 2.256 186 I HA 0.152 4.323 4.170 0.002 0.000 0.294 186 I C 0.974 177.127 176.117 0.060 0.000 1.127 186 I CA -0.136 61.214 61.300 0.082 0.000 1.247 186 I CB 0.247 38.285 38.000 0.063 0.000 1.460 186 I HN 0.651 nan 8.210 nan 0.000 0.511 187 K N 3.874 124.311 120.400 0.060 0.000 2.217 187 K HA 0.001 4.322 4.320 0.002 0.000 0.202 187 K C 0.688 177.310 176.600 0.037 0.000 1.051 187 K CA 0.985 57.297 56.287 0.042 0.000 0.952 187 K CB 0.193 32.715 32.500 0.037 0.000 0.736 187 K HN 0.394 nan 8.250 nan 0.000 0.453 188 K N 0.156 120.585 120.400 0.049 0.000 2.542 188 K HA 0.241 4.562 4.320 0.002 0.000 0.259 188 K C -1.818 174.818 176.600 0.059 0.000 0.932 188 K CA -0.449 55.863 56.287 0.042 0.000 0.820 188 K CB 2.242 34.761 32.500 0.031 0.000 1.345 188 K HN -0.072 nan 8.250 nan 0.000 0.432 189 S N 3.263 118.990 115.700 0.044 0.000 2.547 189 S HA 0.376 4.847 4.470 0.002 0.000 0.270 189 S C 0.562 175.180 174.600 0.030 0.000 1.150 189 S CA -0.807 57.423 58.200 0.050 0.000 0.850 189 S CB 1.095 64.312 63.200 0.028 0.000 1.118 189 S HN 0.663 nan 8.310 nan 0.000 0.461 190 I N 1.690 122.281 120.570 0.035 0.000 2.394 190 I HA -0.034 4.137 4.170 0.002 0.000 0.251 190 I C 0.765 176.886 176.117 0.006 0.000 1.136 190 I CA 0.949 62.261 61.300 0.020 0.000 1.425 190 I CB -0.053 37.963 38.000 0.027 0.000 1.079 190 I HN 0.474 nan 8.210 nan 0.000 0.425 191 K N 2.661 123.058 120.400 -0.005 0.000 2.349 191 K HA 0.080 4.401 4.320 0.002 0.000 0.289 191 K C -0.491 176.103 176.600 -0.011 0.000 1.064 191 K CA -0.300 55.977 56.287 -0.016 0.000 0.947 191 K CB 0.336 32.811 32.500 -0.041 0.000 1.007 191 K HN 0.101 nan 8.250 nan 0.000 0.478 192 D N 3.549 123.945 120.400 -0.006 0.000 2.368 192 D HA -0.047 4.594 4.640 0.002 0.000 0.240 192 D C 0.870 177.166 176.300 -0.006 0.000 1.169 192 D CA 0.285 54.283 54.000 -0.003 0.000 0.906 192 D CB 0.797 41.595 40.800 -0.002 0.000 1.187 192 D HN 0.550 nan 8.370 nan 0.000 0.435 193 E N -0.590 119.608 120.200 -0.003 0.000 4.798 193 E HA -0.264 4.087 4.350 0.002 0.000 0.165 193 E C 1.585 178.183 176.600 -0.003 0.000 1.032 193 E CA 1.432 57.831 56.400 -0.003 0.000 2.424 193 E CB -1.660 28.037 29.700 -0.004 0.000 1.697 193 E HN 0.759 nan 8.360 nan 0.000 0.529 194 I N -0.463 120.102 120.570 -0.008 0.000 3.176 194 I HA 0.290 4.461 4.170 0.002 0.000 0.275 194 I C 1.129 177.247 176.117 0.002 0.000 1.298 194 I CA 0.676 61.971 61.300 -0.009 0.000 1.445 194 I CB -0.155 37.829 38.000 -0.026 0.000 1.075 194 I HN 0.111 nan 8.210 nan 0.000 0.482 195 A N 1.718 124.541 122.820 0.006 0.000 2.492 195 A HA 0.455 4.776 4.320 0.002 0.000 0.254 195 A C 1.426 179.019 177.584 0.014 0.000 1.091 195 A CA 0.562 52.607 52.037 0.014 0.000 0.768 195 A CB -0.421 18.587 19.000 0.013 0.000 1.028 195 A HN 0.985 nan 8.150 nan 0.000 0.498 196 G N 1.865 110.677 108.800 0.020 0.000 2.234 196 G HA2 -0.191 3.770 3.960 0.002 0.000 0.235 196 G HA3 -0.191 3.770 3.960 0.002 0.000 0.235 196 G C 0.367 175.278 174.900 0.019 0.000 0.997 196 G CA 0.296 45.407 45.100 0.018 0.000 0.623 196 G HN 0.721 nan 8.290 nan 0.000 0.514 197 K N 0.528 120.939 120.400 0.018 0.000 2.202 197 K HA 0.642 4.963 4.320 0.002 0.000 0.264 197 K C 0.353 176.969 176.600 0.027 0.000 1.010 197 K CA -0.221 56.077 56.287 0.018 0.000 0.940 197 K CB 1.169 33.676 32.500 0.012 0.000 0.983 197 K HN 0.384 nan 8.250 nan 0.000 0.475 198 I N 1.843 122.428 120.570 0.025 0.000 2.433 198 I HA 0.238 4.409 4.170 0.002 0.000 0.292 198 I C -0.097 176.038 176.117 0.030 0.000 1.001 198 I CA -1.129 60.190 61.300 0.031 0.000 1.119 198 I CB 1.884 39.897 38.000 0.023 0.000 1.289 198 I HN 0.252 nan 8.210 nan 0.000 0.438 199 V N 1.608 121.549 119.914 0.044 0.000 2.960 199 V HA 0.637 4.758 4.120 0.002 0.000 0.315 199 V C -0.170 175.932 176.094 0.014 0.000 1.087 199 V CA -0.464 61.860 62.300 0.040 0.000 0.982 199 V CB 1.935 33.806 31.823 0.080 0.000 1.039 199 V HN 0.678 nan 8.190 nan 0.000 0.437 200 S N 2.908 118.599 115.700 -0.014 0.000 2.112 200 S HA 0.421 4.892 4.470 0.002 0.000 0.151 200 S C -1.524 173.004 174.600 -0.120 0.000 1.723 200 S CA -0.604 57.558 58.200 -0.064 0.000 1.263 200 S CB 0.928 64.099 63.200 -0.047 0.000 1.194 200 S HN 0.900 nan 8.310 nan 0.000 0.419 201 P HA -0.038 nan 4.420 nan 0.000 0.220 201 P C 0.827 177.806 177.300 -0.536 0.000 1.148 201 P CA 0.779 63.667 63.100 -0.354 0.000 0.803 201 P CB 0.107 31.468 31.700 -0.565 0.000 0.782 202 L N -1.541 119.385 121.223 -0.495 0.000 2.645 202 L HA 0.075 4.416 4.340 0.002 0.000 0.235 202 L C 1.284 178.054 176.870 -0.167 0.000 1.150 202 L CA -0.375 54.238 54.840 -0.379 0.000 0.911 202 L CB -0.488 41.399 42.059 -0.287 0.000 1.077 202 L HN 0.026 nan 8.230 nan 0.000 0.438 203 L N 0.000 121.144 121.223 -0.132 0.000 2.949 203 L HA 0.000 4.341 4.340 0.002 0.000 0.249 203 L CA 0.000 54.800 54.840 -0.066 0.000 0.813 203 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502