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 2xzn_1_H DATA FIRST_RESID 2 DATA SEQUENCE VKVNILAECL KDLVNAEKMG KKQVLLRPVS KVVLKFLRIM QKNGYIGEFE DATA SEQUENCE VIDDHRSKKV VVELIGRINK CGVISPRYDV PLADFEKWTN NILPSRQFGN DATA SEQUENCE VVLTTTYGIL THEECRKRHT GGKILGFFY 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 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.081 176.094 -0.022 0.000 1.182 2 V CA 0.000 62.289 62.300 -0.018 0.000 1.235 2 V CB 0.000 31.813 31.823 -0.017 0.000 1.184 3 K N 0.359 120.744 120.400 -0.025 0.000 2.123 3 K HA 0.876 5.196 4.320 -0.000 0.000 0.248 3 K C -1.413 175.166 176.600 -0.035 0.000 0.969 3 K CA -0.479 55.789 56.287 -0.032 0.000 0.882 3 K CB 1.934 34.415 32.500 -0.033 0.000 1.080 3 K HN 0.716 nan 8.250 nan 0.000 0.441 4 V N -1.254 118.634 119.914 -0.044 0.000 3.167 4 V HA 0.267 4.387 4.120 -0.000 0.000 0.293 4 V C -0.514 175.542 176.094 -0.063 0.000 1.379 4 V CA -1.451 60.820 62.300 -0.048 0.000 1.019 4 V CB 1.596 33.393 31.823 -0.044 0.000 1.115 4 V HN 0.951 nan 8.190 nan 0.000 0.442 5 N N 2.130 120.788 118.700 -0.069 0.000 2.666 5 N HA -0.191 4.549 4.740 -0.000 0.000 0.274 5 N C 1.016 176.462 175.510 -0.107 0.000 1.043 5 N CA 0.964 53.960 53.050 -0.089 0.000 0.782 5 N CB -0.119 38.310 38.487 -0.097 0.000 0.912 5 N HN 1.092 nan 8.380 nan 0.000 0.556 6 I N -1.962 118.550 120.570 -0.096 0.000 2.502 6 I HA -0.262 3.908 4.170 -0.000 0.000 0.258 6 I C 2.132 178.160 176.117 -0.148 0.000 1.172 6 I CA 0.934 62.171 61.300 -0.104 0.000 1.430 6 I CB -0.568 37.382 38.000 -0.083 0.000 1.086 6 I HN 0.331 nan 8.210 nan 0.000 0.440 7 L N 2.367 123.483 121.223 -0.177 0.000 2.079 7 L HA -0.108 4.232 4.340 -0.000 0.000 0.210 7 L C 2.635 179.315 176.870 -0.317 0.000 1.081 7 L CA 2.155 56.830 54.840 -0.275 0.000 0.752 7 L CB -0.789 41.086 42.059 -0.307 0.000 0.896 7 L HN 0.278 nan 8.230 nan 0.000 0.433 8 A N -1.253 121.423 122.820 -0.239 0.000 1.930 8 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 8 A C 2.159 179.640 177.584 -0.171 0.000 1.176 8 A CA 1.092 53.000 52.037 -0.214 0.000 0.632 8 A CB -0.469 18.440 19.000 -0.153 0.000 0.819 8 A HN 0.498 nan 8.150 nan 0.000 0.445 9 E N -0.186 119.930 120.200 -0.140 0.000 2.012 9 E HA -0.209 4.141 4.350 -0.000 0.000 0.197 9 E C 2.242 178.768 176.600 -0.124 0.000 1.007 9 E CA 1.612 57.946 56.400 -0.109 0.000 0.816 9 E CB -0.601 29.045 29.700 -0.090 0.000 0.762 9 E HN 0.605 nan 8.360 nan 0.000 0.451 10 C N 0.839 120.051 119.300 -0.147 0.000 2.413 10 C HA -0.124 4.336 4.460 -0.000 0.000 0.276 10 C C 2.925 177.806 174.990 -0.183 0.000 1.236 10 C CA 0.357 59.282 59.018 -0.155 0.000 1.735 10 C CB -1.165 26.473 27.740 -0.170 0.000 2.031 10 C HN 0.367 nan 8.230 nan 0.000 0.474 11 L N 0.445 121.518 121.223 -0.250 0.000 1.955 11 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 11 L C 2.697 179.454 176.870 -0.189 0.000 1.072 11 L CA 1.818 56.490 54.840 -0.279 0.000 0.755 11 L CB -0.607 41.199 42.059 -0.422 0.000 0.888 11 L HN 0.357 nan 8.230 nan 0.000 0.432 12 K N -0.429 119.874 120.400 -0.162 0.000 2.063 12 K HA -0.205 4.115 4.320 -0.000 0.000 0.208 12 K C 1.767 178.320 176.600 -0.078 0.000 1.048 12 K CA 1.544 57.768 56.287 -0.105 0.000 0.928 12 K CB -0.260 32.192 32.500 -0.081 0.000 0.713 12 K HN 0.323 nan 8.250 nan 0.000 0.442 13 D N 0.983 121.334 120.400 -0.081 0.000 2.172 13 D HA -0.196 4.444 4.640 -0.000 0.000 0.196 13 D C 1.853 178.120 176.300 -0.055 0.000 0.999 13 D CA 1.044 55.008 54.000 -0.061 0.000 0.856 13 D CB -0.030 40.731 40.800 -0.065 0.000 0.934 13 D HN 0.080 nan 8.370 nan 0.000 0.453 14 L N 0.324 121.504 121.223 -0.072 0.000 2.072 14 L HA -0.114 4.226 4.340 -0.000 0.000 0.205 14 L C 2.331 179.179 176.870 -0.037 0.000 1.079 14 L CA 1.013 55.816 54.840 -0.060 0.000 0.752 14 L CB -0.242 41.764 42.059 -0.087 0.000 0.906 14 L HN -0.165 nan 8.230 nan 0.000 0.436 15 V N 0.417 120.303 119.914 -0.046 0.000 2.255 15 V HA -0.315 3.805 4.120 -0.000 0.000 0.247 15 V C 2.294 178.385 176.094 -0.004 0.000 1.051 15 V CA 2.134 64.422 62.300 -0.020 0.000 1.018 15 V CB -1.051 30.756 31.823 -0.028 0.000 0.641 15 V HN 0.540 nan 8.190 nan 0.000 0.445 16 N N 0.230 118.922 118.700 -0.013 0.000 2.334 16 N HA -0.201 4.539 4.740 -0.000 0.000 0.187 16 N C 1.782 177.292 175.510 0.000 0.000 1.016 16 N CA 1.575 54.622 53.050 -0.005 0.000 0.879 16 N CB -0.127 38.352 38.487 -0.013 0.000 0.965 16 N HN 0.572 nan 8.380 nan 0.000 0.438 17 A N 1.846 124.664 122.820 -0.004 0.000 1.826 17 A HA -0.092 4.228 4.320 -0.000 0.000 0.214 17 A C 2.087 179.680 177.584 0.015 0.000 1.212 17 A CA 0.907 52.946 52.037 0.003 0.000 0.605 17 A CB -0.460 18.538 19.000 -0.003 0.000 0.861 17 A HN 0.104 nan 8.150 nan 0.000 0.447 18 E N 0.242 120.455 120.200 0.023 0.000 2.130 18 E HA -0.207 4.143 4.350 -0.000 0.000 0.196 18 E C 2.004 178.628 176.600 0.039 0.000 0.998 18 E CA 1.377 57.800 56.400 0.039 0.000 0.806 18 E CB -0.253 29.482 29.700 0.059 0.000 0.738 18 E HN 0.585 nan 8.360 nan 0.000 0.459 19 K N -0.215 120.205 120.400 0.033 0.000 2.097 19 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 19 K C 2.039 178.655 176.600 0.027 0.000 1.050 19 K CA 0.806 57.114 56.287 0.034 0.000 0.938 19 K CB -0.024 32.495 32.500 0.031 0.000 0.718 19 K HN 0.074 nan 8.250 nan 0.000 0.442 20 M N -0.704 118.908 119.600 0.020 0.000 2.492 20 M HA 0.020 4.500 4.480 -0.000 0.000 0.262 20 M C 0.999 177.310 176.300 0.018 0.000 1.090 20 M CA 0.961 56.271 55.300 0.017 0.000 1.110 20 M CB -0.003 32.603 32.600 0.011 0.000 1.407 20 M HN 0.483 nan 8.290 nan 0.000 0.470 21 G N 1.395 110.208 108.800 0.021 0.000 2.131 21 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.223 21 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.223 21 G C 0.022 174.933 174.900 0.019 0.000 0.990 21 G CA -0.118 44.995 45.100 0.022 0.000 0.671 21 G HN 0.408 nan 8.290 nan 0.000 0.521 22 K N -0.050 120.360 120.400 0.016 0.000 2.469 22 K HA 0.213 4.533 4.320 -0.000 0.000 0.274 22 K C 1.351 177.961 176.600 0.017 0.000 0.983 22 K CA 0.734 57.029 56.287 0.014 0.000 0.974 22 K CB 0.488 32.994 32.500 0.009 0.000 0.913 22 K HN 0.347 nan 8.250 nan 0.000 0.493 23 K N 1.157 121.567 120.400 0.016 0.000 2.305 23 K HA -0.098 4.222 4.320 -0.000 0.000 0.199 23 K C 0.420 177.033 176.600 0.021 0.000 1.047 23 K CA 0.753 57.050 56.287 0.018 0.000 0.976 23 K CB 0.095 32.604 32.500 0.016 0.000 0.765 23 K HN 0.625 nan 8.250 nan 0.000 0.474 24 Q N -1.022 118.789 119.800 0.018 0.000 2.756 24 Q HA 0.489 4.829 4.340 -0.000 0.000 0.295 24 Q C -1.484 174.522 176.000 0.011 0.000 0.903 24 Q CA -1.156 54.659 55.803 0.020 0.000 0.768 24 Q CB 1.611 30.364 28.738 0.024 0.000 1.472 24 Q HN -0.129 nan 8.270 nan 0.000 0.416 25 V N 0.832 120.751 119.914 0.007 0.000 2.876 25 V HA 0.607 4.727 4.120 -0.000 0.000 0.312 25 V C -1.285 174.805 176.094 -0.007 0.000 1.085 25 V CA -0.906 61.391 62.300 -0.006 0.000 0.945 25 V CB 1.788 33.599 31.823 -0.020 0.000 1.017 25 V HN 0.757 nan 8.190 nan 0.000 0.428 26 L N 4.723 125.939 121.223 -0.012 0.000 2.298 26 L HA 0.623 4.963 4.340 -0.000 0.000 0.284 26 L C -0.839 176.015 176.870 -0.026 0.000 1.013 26 L CA 0.038 54.870 54.840 -0.012 0.000 0.824 26 L CB 0.924 42.979 42.059 -0.007 0.000 1.221 26 L HN 0.575 nan 8.230 nan 0.000 0.418 27 L N 5.816 127.018 121.223 -0.035 0.000 2.264 27 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 27 L C 1.275 178.121 176.870 -0.040 0.000 1.044 27 L CA -0.493 54.316 54.840 -0.051 0.000 0.807 27 L CB 1.351 43.363 42.059 -0.078 0.000 1.192 27 L HN 0.778 nan 8.230 nan 0.000 0.425 28 R N 4.103 124.581 120.500 -0.038 0.000 2.060 28 R HA 0.090 4.430 4.340 -0.000 0.000 0.225 28 R C -1.513 174.769 176.300 -0.030 0.000 1.155 28 R CA 0.496 56.578 56.100 -0.029 0.000 0.930 28 R CB -0.618 29.667 30.300 -0.025 0.000 0.829 28 R HN 0.427 nan 8.270 nan 0.000 0.433 29 P HA 0.185 nan 4.420 nan 0.000 0.286 29 P C -1.120 176.152 177.300 -0.046 0.000 1.321 29 P CA 0.099 63.177 63.100 -0.036 0.000 0.790 29 P CB 1.640 33.317 31.700 -0.039 0.000 0.897 30 V N 3.168 123.061 119.914 -0.035 0.000 2.864 30 V HA 0.648 4.768 4.120 -0.000 0.000 0.314 30 V C 0.414 176.491 176.094 -0.027 0.000 1.073 30 V CA -0.328 61.948 62.300 -0.040 0.000 0.956 30 V CB 2.161 33.965 31.823 -0.033 0.000 1.023 30 V HN 0.789 nan 8.190 nan 0.000 0.435 31 S N 2.161 117.842 115.700 -0.032 0.000 2.685 31 S HA 0.532 5.002 4.470 -0.000 0.000 0.282 31 S C 0.416 175.012 174.600 -0.007 0.000 1.159 31 S CA -0.878 57.311 58.200 -0.018 0.000 0.833 31 S CB 1.939 65.123 63.200 -0.026 0.000 1.151 31 S HN 0.426 nan 8.310 nan 0.000 0.485 32 K N 0.678 121.082 120.400 0.006 0.000 2.059 32 K HA -0.108 4.212 4.320 -0.000 0.000 0.212 32 K C 2.127 178.740 176.600 0.021 0.000 1.050 32 K CA 1.853 58.152 56.287 0.020 0.000 0.927 32 K CB -1.259 31.254 32.500 0.021 0.000 0.714 32 K HN 0.524 nan 8.250 nan 0.000 0.447 33 V N 1.224 121.143 119.914 0.008 0.000 2.255 33 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 33 V C 2.593 178.691 176.094 0.007 0.000 1.051 33 V CA 1.805 64.113 62.300 0.013 0.000 1.018 33 V CB -0.790 31.023 31.823 -0.017 0.000 0.641 33 V HN -0.016 nan 8.190 nan 0.000 0.445 34 V N 0.124 120.010 119.914 -0.045 0.000 2.380 34 V HA -0.294 3.826 4.120 -0.000 0.000 0.251 34 V C 2.299 178.354 176.094 -0.064 0.000 1.063 34 V CA 2.226 64.472 62.300 -0.090 0.000 1.055 34 V CB -0.753 31.005 31.823 -0.108 0.000 0.657 34 V HN 0.459 nan 8.190 nan 0.000 0.455 35 L N -0.700 120.506 121.223 -0.028 0.000 2.095 35 L HA -0.105 4.235 4.340 -0.000 0.000 0.204 35 L C 2.535 179.428 176.870 0.039 0.000 1.080 35 L CA 1.585 56.420 54.840 -0.009 0.000 0.759 35 L CB -0.629 41.474 42.059 0.074 0.000 0.914 35 L HN 0.226 nan 8.230 nan 0.000 0.439 36 K N 0.298 120.735 120.400 0.061 0.000 1.991 36 K HA -0.243 4.077 4.320 -0.000 0.000 0.212 36 K C 2.181 178.812 176.600 0.052 0.000 1.049 36 K CA 1.795 58.123 56.287 0.068 0.000 0.932 36 K CB -0.321 32.220 32.500 0.068 0.000 0.717 36 K HN 0.006 nan 8.250 nan 0.000 0.441 37 F N 1.667 121.561 119.950 -0.093 0.000 2.085 37 F HA -0.299 4.228 4.527 -0.000 0.000 0.299 37 F C 1.855 177.515 175.800 -0.234 0.000 1.096 37 F CA 1.623 59.531 58.000 -0.154 0.000 1.227 37 F CB -0.216 38.675 39.000 -0.182 0.000 0.983 37 F HN 0.060 nan 8.300 nan 0.000 0.482 38 L N -0.286 120.928 121.223 -0.015 0.000 2.012 38 L HA -0.267 4.073 4.340 -0.000 0.000 0.210 38 L C 2.652 179.433 176.870 -0.150 0.000 1.073 38 L CA 1.836 56.543 54.840 -0.222 0.000 0.748 38 L CB -0.570 41.160 42.059 -0.548 0.000 0.891 38 L HN 0.110 nan 8.230 nan 0.000 0.431 39 R N 0.166 120.675 120.500 0.015 0.000 2.235 39 R HA -0.068 4.272 4.340 -0.000 0.000 0.213 39 R C 2.040 178.361 176.300 0.036 0.000 1.059 39 R CA 0.645 56.835 56.100 0.150 0.000 0.997 39 R CB 0.019 30.440 30.300 0.201 0.000 0.884 39 R HN 0.394 nan 8.270 nan 0.000 0.462 40 I N -0.233 120.288 120.570 -0.081 0.000 2.584 40 I HA -0.182 3.988 4.170 -0.000 0.000 0.255 40 I C 2.114 178.136 176.117 -0.160 0.000 1.145 40 I CA 0.820 62.054 61.300 -0.110 0.000 1.462 40 I CB -0.042 37.837 38.000 -0.202 0.000 1.102 40 I HN 0.192 nan 8.210 nan 0.000 0.433 41 M N -0.004 119.348 119.600 -0.414 0.000 2.156 41 M HA -0.191 4.289 4.480 -0.000 0.000 0.264 41 M C 2.428 178.719 176.300 -0.015 0.000 1.067 41 M CA 1.617 56.599 55.300 -0.531 0.000 1.131 41 M CB -0.388 31.767 32.600 -0.742 0.000 1.368 41 M HN 0.215 nan 8.290 nan 0.000 0.416 42 Q N 1.303 121.108 119.800 0.008 0.000 2.030 42 Q HA -0.265 4.075 4.340 -0.000 0.000 0.204 42 Q C 2.030 178.107 176.000 0.129 0.000 0.986 42 Q CA 2.050 57.923 55.803 0.118 0.000 0.843 42 Q CB -0.152 28.707 28.738 0.202 0.000 0.904 42 Q HN 0.406 nan 8.270 nan 0.000 0.420 43 K N -0.060 120.405 120.400 0.109 0.000 2.113 43 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 43 K C 1.160 177.844 176.600 0.140 0.000 1.047 43 K CA 1.917 58.267 56.287 0.105 0.000 0.928 43 K CB -0.098 32.453 32.500 0.085 0.000 0.716 43 K HN 0.215 nan 8.250 nan 0.000 0.446 44 N N -0.508 118.320 118.700 0.214 0.000 2.461 44 N HA 0.063 4.803 4.740 -0.000 0.000 0.188 44 N C 0.230 175.929 175.510 0.316 0.000 1.134 44 N CA 0.918 54.151 53.050 0.306 0.000 0.878 44 N CB 0.823 39.596 38.487 0.476 0.000 0.972 44 N HN 0.490 nan 8.380 nan 0.000 0.456 45 G N -0.817 108.129 108.800 0.244 0.000 2.171 45 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.238 45 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.238 45 G C 0.239 175.177 174.900 0.063 0.000 1.039 45 G CA 0.069 45.245 45.100 0.127 0.000 0.759 45 G HN 0.340 nan 8.290 nan 0.000 0.501 46 Y N -0.031 120.342 120.300 0.122 0.000 2.301 46 Y HA 0.385 4.935 4.550 -0.000 0.000 0.295 46 Y C 2.178 178.118 175.900 0.066 0.000 1.126 46 Y CA 1.081 59.255 58.100 0.125 0.000 1.154 46 Y CB 0.143 38.707 38.460 0.173 0.000 1.075 46 Y HN 0.585 nan 8.280 nan 0.000 0.534 47 I N -1.602 119.077 120.570 0.182 0.000 2.793 47 I HA 0.749 4.919 4.170 -0.000 0.000 0.313 47 I C 0.713 176.896 176.117 0.110 0.000 0.998 47 I CA -0.907 60.458 61.300 0.108 0.000 1.140 47 I CB 1.192 39.223 38.000 0.052 0.000 1.327 47 I HN 0.062 nan 8.210 nan 0.000 0.491 48 G N 1.540 110.402 108.800 0.104 0.000 2.641 48 G HA2 0.211 4.171 3.960 -0.000 0.000 0.239 48 G HA3 0.211 4.171 3.960 -0.000 0.000 0.239 48 G C -0.602 174.386 174.900 0.147 0.000 1.402 48 G CA -0.586 44.574 45.100 0.101 0.000 1.046 48 G HN 0.875 nan 8.290 nan 0.000 0.565 49 E N -0.692 119.568 120.200 0.100 0.000 2.436 49 E HA 0.262 4.612 4.350 -0.000 0.000 0.262 49 E C -1.163 175.537 176.600 0.168 0.000 1.063 49 E CA -0.027 56.417 56.400 0.074 0.000 0.944 49 E CB 0.367 30.074 29.700 0.012 0.000 0.950 49 E HN 0.289 nan 8.360 nan 0.000 0.444 50 F N 0.505 120.455 119.950 0.000 0.000 2.608 50 F HA 0.497 5.024 4.527 -0.000 0.000 0.309 50 F C -1.197 174.600 175.800 -0.005 0.000 1.103 50 F CA -1.096 56.902 58.000 -0.003 0.000 0.954 50 F CB 1.354 40.352 39.000 -0.004 0.000 1.267 50 F HN 0.388 nan 8.300 nan 0.000 0.444 51 E N 2.549 122.858 120.200 0.182 0.000 2.199 51 E HA 0.657 5.007 4.350 -0.000 0.000 0.269 51 E C -1.778 174.920 176.600 0.163 0.000 0.899 51 E CA -1.101 55.345 56.400 0.076 0.000 0.772 51 E CB 2.332 32.047 29.700 0.026 0.000 1.155 51 E HN 0.692 nan 8.360 nan 0.000 0.408 52 V N 6.040 126.019 119.914 0.108 0.000 2.347 52 V HA 0.315 4.435 4.120 -0.000 0.000 0.280 52 V C 0.106 176.222 176.094 0.036 0.000 1.021 52 V CA -0.527 61.834 62.300 0.102 0.000 0.847 52 V CB 0.804 32.690 31.823 0.106 0.000 0.990 52 V HN 0.598 nan 8.190 nan 0.000 0.444 53 I N 3.448 124.032 120.570 0.023 0.000 2.472 53 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 53 I C 0.511 176.612 176.117 -0.026 0.000 1.016 53 I CA -0.240 61.055 61.300 -0.008 0.000 1.348 53 I CB 0.947 38.941 38.000 -0.010 0.000 1.417 53 I HN 0.530 nan 8.210 nan 0.000 0.521 54 D N 6.174 126.537 120.400 -0.061 0.000 2.453 54 D HA -0.026 4.614 4.640 -0.000 0.000 0.223 54 D C -0.604 175.613 176.300 -0.138 0.000 1.183 54 D CA -0.248 53.695 54.000 -0.096 0.000 0.933 54 D CB 0.382 41.101 40.800 -0.135 0.000 1.038 54 D HN 0.463 nan 8.370 nan 0.000 0.513 55 D N 2.523 122.884 120.400 -0.065 0.000 2.339 55 D HA -0.083 4.557 4.640 -0.000 0.000 0.256 55 D C 1.072 177.373 176.300 0.001 0.000 1.214 55 D CA -0.145 53.834 54.000 -0.034 0.000 0.877 55 D CB 0.597 41.394 40.800 -0.005 0.000 1.111 55 D HN 0.419 nan 8.370 nan 0.000 0.478 56 H N 3.456 122.526 119.070 0.001 0.000 2.566 56 H HA -0.049 4.507 4.556 -0.000 0.000 0.285 56 H C 1.344 176.671 175.328 -0.001 0.000 1.041 56 H CA 0.886 56.935 56.048 0.001 0.000 1.207 56 H CB 0.482 30.244 29.762 -0.000 0.000 1.353 56 H HN 0.479 nan 8.280 nan 0.000 0.604 57 R N -0.356 120.209 120.500 0.109 0.000 2.064 57 R HA 0.102 4.442 4.340 -0.000 0.000 0.210 57 R C 0.052 176.376 176.300 0.040 0.000 1.221 57 R CA 0.912 57.048 56.100 0.061 0.000 1.055 57 R CB 0.656 30.979 30.300 0.040 0.000 0.946 57 R HN 0.092 nan 8.270 nan 0.000 0.459 58 S N 1.877 117.593 115.700 0.027 0.000 2.653 58 S HA 0.220 4.690 4.470 -0.000 0.000 0.268 58 S C -1.144 173.461 174.600 0.008 0.000 1.153 58 S CA -1.363 56.846 58.200 0.015 0.000 1.036 58 S CB 1.660 64.863 63.200 0.005 0.000 1.103 58 S HN 0.138 nan 8.310 nan 0.000 0.466 59 K N 2.451 122.856 120.400 0.009 0.000 2.552 59 K HA 0.037 4.357 4.320 -0.000 0.000 0.276 59 K C -0.645 175.955 176.600 0.000 0.000 0.960 59 K CA 0.439 56.728 56.287 0.004 0.000 0.961 59 K CB 0.211 32.718 32.500 0.013 0.000 0.902 59 K HN 0.698 nan 8.250 nan 0.000 0.515 60 K N 0.921 121.321 120.400 0.000 0.000 2.221 60 K HA 0.434 4.754 4.320 -0.000 0.000 0.258 60 K C -0.766 175.842 176.600 0.014 0.000 0.944 60 K CA -1.015 55.271 56.287 -0.001 0.000 0.823 60 K CB 2.086 34.583 32.500 -0.004 0.000 1.113 60 K HN 0.343 nan 8.250 nan 0.000 0.431 61 V N 2.267 122.187 119.914 0.010 0.000 2.715 61 V HA 0.436 4.556 4.120 -0.000 0.000 0.310 61 V C -0.569 175.542 176.094 0.030 0.000 1.054 61 V CA -0.972 61.352 62.300 0.040 0.000 0.928 61 V CB 2.104 33.932 31.823 0.008 0.000 1.007 61 V HN 0.440 nan 8.190 nan 0.000 0.437 62 V N 3.723 123.684 119.914 0.079 0.000 2.407 62 V HA 0.501 4.621 4.120 -0.000 0.000 0.291 62 V C -0.440 175.720 176.094 0.110 0.000 1.018 62 V CA -0.546 61.793 62.300 0.064 0.000 0.842 62 V CB 1.741 33.599 31.823 0.058 0.000 0.996 62 V HN 0.596 nan 8.190 nan 0.000 0.426 63 V N 3.829 123.775 119.914 0.053 0.000 2.459 63 V HA 0.409 4.529 4.120 -0.000 0.000 0.295 63 V C 0.202 176.336 176.094 0.066 0.000 1.029 63 V CA -0.659 61.683 62.300 0.070 0.000 0.874 63 V CB 1.824 33.615 31.823 -0.054 0.000 0.985 63 V HN 0.963 nan 8.190 nan 0.000 0.438 64 E N 4.192 124.450 120.200 0.097 0.000 2.354 64 E HA 0.364 4.714 4.350 -0.000 0.000 0.269 64 E C -1.220 175.415 176.600 0.057 0.000 1.036 64 E CA -0.492 55.949 56.400 0.068 0.000 0.876 64 E CB 0.888 30.629 29.700 0.070 0.000 1.009 64 E HN 0.583 nan 8.360 nan 0.000 0.416 65 L N 6.860 128.109 121.223 0.044 0.000 2.277 65 L HA 0.258 4.598 4.340 -0.000 0.000 0.284 65 L C 1.152 178.047 176.870 0.042 0.000 1.028 65 L CA -0.501 54.365 54.840 0.043 0.000 0.835 65 L CB 0.831 42.911 42.059 0.035 0.000 1.215 65 L HN 0.760 nan 8.230 nan 0.000 0.425 66 I N 2.351 122.950 120.570 0.047 0.000 2.058 66 I HA -0.176 3.994 4.170 -0.000 0.000 0.235 66 I C 1.544 177.682 176.117 0.035 0.000 1.053 66 I CA 1.823 63.146 61.300 0.037 0.000 1.313 66 I CB -0.205 37.815 38.000 0.033 0.000 1.039 66 I HN 0.920 nan 8.210 nan 0.000 0.396 67 G N -0.456 108.371 108.800 0.044 0.000 2.240 67 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.181 67 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.181 67 G C 0.888 175.820 174.900 0.053 0.000 1.028 67 G CA -0.211 44.917 45.100 0.047 0.000 0.760 67 G HN 0.151 nan 8.290 nan 0.000 0.508 68 R N 0.373 120.905 120.500 0.053 0.000 2.335 68 R HA 0.358 4.698 4.340 -0.000 0.000 0.210 68 R C 0.843 177.234 176.300 0.152 0.000 0.892 68 R CA -0.226 55.899 56.100 0.042 0.000 1.048 68 R CB -0.039 30.207 30.300 -0.089 0.000 1.067 68 R HN 0.451 nan 8.270 nan 0.000 0.524 69 I N 2.421 123.122 120.570 0.218 0.000 2.517 69 I HA -0.081 4.089 4.170 -0.000 0.000 0.285 69 I C 1.262 177.517 176.117 0.229 0.000 1.106 69 I CA 0.131 61.628 61.300 0.327 0.000 1.402 69 I CB 0.688 38.828 38.000 0.233 0.000 1.399 69 I HN 0.063 nan 8.210 nan 0.000 0.535 70 N N 4.464 123.324 118.700 0.267 0.000 2.454 70 N HA 0.053 4.793 4.740 -0.000 0.000 0.177 70 N C -0.081 175.503 175.510 0.123 0.000 1.049 70 N CA 0.686 53.858 53.050 0.204 0.000 0.887 70 N CB 0.493 39.152 38.487 0.287 0.000 1.095 70 N HN 0.492 nan 8.380 nan 0.000 0.446 71 K N -0.087 120.334 120.400 0.035 0.000 2.610 71 K HA 0.256 4.576 4.320 -0.000 0.000 0.267 71 K C -2.025 174.498 176.600 -0.129 0.000 0.943 71 K CA -0.649 55.596 56.287 -0.068 0.000 0.862 71 K CB 0.241 32.659 32.500 -0.137 0.000 1.376 71 K HN 0.079 nan 8.250 nan 0.000 0.412 72 C N 1.582 120.817 119.300 -0.109 0.000 2.789 72 C HA 0.976 5.436 4.460 -0.000 0.000 0.367 72 C C 0.186 174.904 174.990 -0.453 0.000 1.062 72 C CA -0.035 58.844 59.018 -0.232 0.000 1.297 72 C CB 0.357 28.058 27.740 -0.066 0.000 1.794 72 C HN 0.893 nan 8.230 nan 0.000 0.474 73 G N 1.859 110.000 108.800 -1.097 0.000 3.042 73 G HA2 0.841 4.801 3.960 -0.000 0.000 0.278 73 G HA3 0.841 4.801 3.960 -0.000 0.000 0.278 73 G C -0.997 173.348 174.900 -0.924 0.000 1.371 73 G CA -0.669 43.917 45.100 -0.857 0.000 1.009 73 G HN 0.963 nan 8.290 nan 0.000 0.523 74 V N -0.590 119.049 119.914 -0.458 0.000 3.284 74 V HA 0.598 4.718 4.120 -0.000 0.000 0.309 74 V C -0.405 175.671 176.094 -0.029 0.000 1.190 74 V CA -0.795 61.336 62.300 -0.283 0.000 1.038 74 V CB 1.991 33.668 31.823 -0.243 0.000 1.198 74 V HN 0.566 nan 8.190 nan 0.000 0.465 75 I N 1.011 121.595 120.570 0.024 0.000 2.493 75 I HA 0.202 4.372 4.170 -0.000 0.000 0.279 75 I C 1.234 177.413 176.117 0.103 0.000 1.045 75 I CA -0.025 61.358 61.300 0.139 0.000 1.106 75 I CB 1.746 39.856 38.000 0.182 0.000 1.216 75 I HN 0.911 nan 8.210 nan 0.000 0.459 76 S N 6.485 122.244 115.700 0.099 0.000 2.360 76 S HA -0.248 4.222 4.470 -0.000 0.000 0.441 76 S C -0.616 173.945 174.600 -0.065 0.000 1.096 76 S CA 2.245 60.468 58.200 0.038 0.000 2.457 76 S CB -2.225 61.035 63.200 0.100 0.000 1.862 76 S HN 0.684 nan 8.310 nan 0.000 0.512 77 P HA 0.366 nan 4.420 nan 0.000 0.282 77 P C -0.587 176.530 177.300 -0.305 0.000 1.327 77 P CA -0.031 62.882 63.100 -0.312 0.000 0.949 77 P CB 0.160 31.560 31.700 -0.499 0.000 1.445 78 R N -0.208 120.168 120.500 -0.205 0.000 2.983 78 R HA -0.153 4.187 4.340 -0.000 0.000 0.272 78 R C -0.604 175.629 176.300 -0.112 0.000 0.926 78 R CA 0.045 56.086 56.100 -0.099 0.000 0.667 78 R CB -2.723 27.524 30.300 -0.088 0.000 1.540 78 R HN 0.215 nan 8.270 nan 0.000 0.467 79 Y N 0.533 120.785 120.300 -0.081 0.000 2.335 79 Y HA 0.088 4.638 4.550 -0.000 0.000 0.348 79 Y C 1.407 177.276 175.900 -0.051 0.000 1.280 79 Y CA -0.336 57.753 58.100 -0.019 0.000 1.504 79 Y CB 0.458 38.964 38.460 0.077 0.000 1.366 79 Y HN 0.250 nan 8.280 nan 0.000 0.621 80 D N -0.356 120.153 120.400 0.182 0.000 2.283 80 D HA 0.498 5.138 4.640 -0.000 0.000 0.248 80 D C -1.217 175.159 176.300 0.127 0.000 1.072 80 D CA -0.178 53.886 54.000 0.106 0.000 0.929 80 D CB 1.184 42.041 40.800 0.095 0.000 1.182 80 D HN 0.150 nan 8.370 nan 0.000 0.433 81 V N 2.735 122.703 119.914 0.091 0.000 2.498 81 V HA 0.286 4.406 4.120 -0.000 0.000 0.283 81 V C -2.380 173.846 176.094 0.219 0.000 1.015 81 V CA -1.426 60.956 62.300 0.137 0.000 0.867 81 V CB 1.640 33.428 31.823 -0.059 0.000 1.025 81 V HN 0.437 nan 8.190 nan 0.000 0.441 82 P HA 0.257 nan 4.420 nan 0.000 0.272 82 P C 1.205 178.647 177.300 0.236 0.000 1.230 82 P CA -0.160 63.035 63.100 0.159 0.000 0.788 82 P CB 0.871 32.637 31.700 0.110 0.000 0.949 83 L N 1.130 122.363 121.223 0.016 0.000 2.261 83 L HA -0.243 4.097 4.340 -0.000 0.000 0.216 83 L C 2.123 178.945 176.870 -0.080 0.000 1.114 83 L CA 1.670 56.332 54.840 -0.296 0.000 0.777 83 L CB -0.775 40.964 42.059 -0.534 0.000 0.910 83 L HN 0.453 nan 8.230 nan 0.000 0.440 84 A N -0.707 122.138 122.820 0.041 0.000 2.014 84 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 84 A C 1.621 179.313 177.584 0.181 0.000 1.163 84 A CA 1.382 53.464 52.037 0.076 0.000 0.652 84 A CB -0.327 18.704 19.000 0.051 0.000 0.808 84 A HN 0.286 nan 8.150 nan 0.000 0.449 85 D N -1.362 119.210 120.400 0.286 0.000 2.352 85 D HA 0.120 4.760 4.640 -0.000 0.000 0.232 85 D C 0.919 177.488 176.300 0.449 0.000 1.055 85 D CA 0.203 54.394 54.000 0.318 0.000 0.891 85 D CB -0.186 40.821 40.800 0.344 0.000 0.897 85 D HN 0.384 nan 8.370 nan 0.000 0.529 86 F N 1.204 121.253 119.950 0.165 0.000 2.060 86 F HA -0.080 4.447 4.527 -0.000 0.000 0.295 86 F C 2.200 178.102 175.800 0.170 0.000 1.120 86 F CA 1.012 59.131 58.000 0.198 0.000 1.205 86 F CB -0.631 38.452 39.000 0.138 0.000 0.986 86 F HN -0.090 nan 8.300 nan 0.000 0.470 87 E N 0.491 120.858 120.200 0.277 0.000 2.130 87 E HA -0.259 4.091 4.350 -0.000 0.000 0.196 87 E C 1.958 178.584 176.600 0.043 0.000 0.998 87 E CA 1.519 58.002 56.400 0.138 0.000 0.806 87 E CB -0.571 29.181 29.700 0.087 0.000 0.738 87 E HN 0.355 nan 8.360 nan 0.000 0.459 88 K N 0.115 120.515 120.400 -0.000 0.000 2.015 88 K HA -0.224 4.096 4.320 -0.000 0.000 0.216 88 K C 1.772 178.221 176.600 -0.252 0.000 1.052 88 K CA 2.026 58.202 56.287 -0.185 0.000 0.937 88 K CB -0.447 31.875 32.500 -0.298 0.000 0.719 88 K HN 0.247 nan 8.250 nan 0.000 0.446 89 W N 0.714 121.952 121.300 -0.103 0.000 2.467 89 W HA -0.036 4.624 4.660 -0.000 0.000 0.275 89 W C 2.299 178.719 176.519 -0.166 0.000 1.239 89 W CA 1.080 58.333 57.345 -0.152 0.000 1.266 89 W CB -0.211 29.125 29.460 -0.206 0.000 1.112 89 W HN 0.171 nan 8.180 nan 0.000 0.576 90 T N -0.107 114.481 114.554 0.056 0.000 2.857 90 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 90 T C 1.474 176.123 174.700 -0.084 0.000 1.048 90 T CA 1.216 63.277 62.100 -0.065 0.000 1.139 90 T CB -0.307 68.546 68.868 -0.024 0.000 0.874 90 T HN 0.182 nan 8.240 nan 0.000 0.455 91 N N 1.198 119.858 118.700 -0.067 0.000 2.416 91 N HA 0.032 4.772 4.740 -0.000 0.000 0.177 91 N C 1.611 177.046 175.510 -0.124 0.000 1.036 91 N CA 0.472 53.467 53.050 -0.091 0.000 0.901 91 N CB -0.117 38.323 38.487 -0.079 0.000 0.976 91 N HN 0.258 nan 8.380 nan 0.000 0.444 92 N N 1.331 119.953 118.700 -0.128 0.000 2.124 92 N HA 0.118 4.858 4.740 -0.000 0.000 0.188 92 N C 1.845 177.279 175.510 -0.127 0.000 1.045 92 N CA 0.819 53.779 53.050 -0.151 0.000 0.846 92 N CB -0.033 38.321 38.487 -0.222 0.000 1.020 92 N HN 0.115 nan 8.380 nan 0.000 0.432 93 I N 0.205 120.731 120.570 -0.073 0.000 2.400 93 I HA -0.033 4.137 4.170 -0.000 0.000 0.248 93 I C 0.209 176.190 176.117 -0.227 0.000 1.109 93 I CA 0.267 61.480 61.300 -0.144 0.000 1.425 93 I CB -0.131 37.839 38.000 -0.051 0.000 1.094 93 I HN -0.033 nan 8.210 nan 0.000 0.425 94 L N 3.062 124.153 121.223 -0.221 0.000 2.380 94 L HA 0.149 4.489 4.340 -0.000 0.000 0.273 94 L C -1.245 175.333 176.870 -0.488 0.000 1.138 94 L CA -1.277 53.346 54.840 -0.361 0.000 0.832 94 L CB -0.039 41.880 42.059 -0.233 0.000 1.124 94 L HN -0.039 nan 8.230 nan 0.000 0.454 95 P HA 0.014 nan 4.420 nan 0.000 0.242 95 P C -0.135 176.915 177.300 -0.416 0.000 1.197 95 P CA 0.470 63.155 63.100 -0.692 0.000 0.765 95 P CB 0.690 31.764 31.700 -1.042 0.000 0.936 96 S N -1.376 114.169 115.700 -0.257 0.000 2.688 96 S HA 0.270 4.740 4.470 -0.000 0.000 0.266 96 S C -0.939 173.693 174.600 0.053 0.000 1.061 96 S CA -0.716 57.469 58.200 -0.025 0.000 0.844 96 S CB 0.732 64.042 63.200 0.183 0.000 1.103 96 S HN -0.138 nan 8.310 nan 0.000 0.471 97 R N 1.646 122.194 120.500 0.079 0.000 4.048 97 R HA 0.448 4.788 4.340 -0.000 0.000 0.290 97 R C 0.242 176.604 176.300 0.103 0.000 1.519 97 R CA 0.240 56.384 56.100 0.074 0.000 1.446 97 R CB -0.453 29.876 30.300 0.047 0.000 1.455 97 R HN 0.467 nan 8.270 nan 0.000 0.706 98 Q N -0.396 119.514 119.800 0.183 0.000 1.818 98 Q HA 0.116 4.456 4.340 -0.000 0.000 0.183 98 Q C -0.578 175.395 176.000 -0.044 0.000 0.734 98 Q CA 0.236 56.068 55.803 0.049 0.000 0.833 98 Q CB 0.555 29.257 28.738 -0.061 0.000 1.217 98 Q HN 0.285 nan 8.270 nan 0.000 0.401 99 F N 0.641 120.594 119.950 0.006 0.000 2.814 99 F HA 0.392 4.919 4.527 -0.000 0.000 0.326 99 F C 1.185 176.978 175.800 -0.011 0.000 1.159 99 F CA -1.002 57.020 58.000 0.037 0.000 1.234 99 F CB 0.431 39.471 39.000 0.067 0.000 1.016 99 F HN -0.093 nan 8.300 nan 0.000 0.510 100 G N 2.219 111.127 108.800 0.179 0.000 2.388 100 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.289 100 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.289 100 G C 0.169 175.170 174.900 0.168 0.000 0.791 100 G CA 0.261 45.428 45.100 0.110 0.000 1.619 100 G HN 0.299 nan 8.290 nan 0.000 0.375 101 N N 1.661 120.307 118.700 -0.090 0.000 2.727 101 N HA 0.183 4.923 4.740 -0.000 0.000 0.252 101 N C -0.807 174.624 175.510 -0.131 0.000 1.283 101 N CA -0.308 52.556 53.050 -0.309 0.000 0.782 101 N CB 2.075 39.861 38.487 -1.168 0.000 1.199 101 N HN 0.110 nan 8.380 nan 0.000 0.520 102 V N 1.573 121.518 119.914 0.052 0.000 2.266 102 V HA 0.269 4.389 4.120 -0.000 0.000 0.271 102 V C 0.604 176.763 176.094 0.110 0.000 1.032 102 V CA -0.814 61.547 62.300 0.103 0.000 0.806 102 V CB 1.319 33.148 31.823 0.010 0.000 1.052 102 V HN 0.131 nan 8.190 nan 0.000 0.449 103 V N 6.230 126.231 119.914 0.145 0.000 2.585 103 V HA 0.248 4.368 4.120 -0.000 0.000 0.296 103 V C 0.313 176.459 176.094 0.087 0.000 1.035 103 V CA 0.275 62.643 62.300 0.113 0.000 1.084 103 V CB 0.810 32.685 31.823 0.087 0.000 0.953 103 V HN 0.558 nan 8.190 nan 0.000 0.483 104 L N 3.485 124.743 121.223 0.059 0.000 2.279 104 L HA 0.624 4.964 4.340 -0.000 0.000 0.262 104 L C 0.032 176.933 176.870 0.052 0.000 1.019 104 L CA -0.536 54.320 54.840 0.025 0.000 0.823 104 L CB 2.561 44.627 42.059 0.012 0.000 1.358 104 L HN 0.536 nan 8.230 nan 0.000 0.432 105 T N 0.294 114.870 114.554 0.037 0.000 2.859 105 T HA 0.623 4.973 4.350 -0.000 0.000 0.281 105 T C -0.084 174.646 174.700 0.050 0.000 1.005 105 T CA -0.318 61.811 62.100 0.048 0.000 1.025 105 T CB 1.930 70.819 68.868 0.035 0.000 0.977 105 T HN 0.676 nan 8.240 nan 0.000 0.458 106 T N 0.604 115.198 114.554 0.067 0.000 2.604 106 T HA 0.383 4.733 4.350 -0.000 0.000 0.267 106 T C 1.051 175.810 174.700 0.099 0.000 0.923 106 T CA -0.690 61.447 62.100 0.062 0.000 1.077 106 T CB 0.687 69.592 68.868 0.061 0.000 1.392 106 T HN 0.434 nan 8.240 nan 0.000 0.531 107 T N -0.214 114.431 114.554 0.151 0.000 3.015 107 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 107 T C 0.378 175.278 174.700 0.334 0.000 1.057 107 T CA 0.442 62.670 62.100 0.215 0.000 1.066 107 T CB -0.215 68.807 68.868 0.256 0.000 0.959 107 T HN 0.440 nan 8.240 nan 0.000 0.488 108 Y N 2.570 122.890 120.300 0.032 0.000 2.627 108 Y HA 0.462 5.012 4.550 -0.000 0.000 0.339 108 Y C 1.698 177.617 175.900 0.032 0.000 1.137 108 Y CA -0.765 57.354 58.100 0.031 0.000 1.361 108 Y CB -1.140 37.340 38.460 0.033 0.000 1.180 108 Y HN 0.364 nan 8.280 nan 0.000 0.512 109 G N 0.501 109.404 108.800 0.173 0.000 2.512 109 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 109 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 109 G C -0.483 174.477 174.900 0.101 0.000 1.199 109 G CA -0.324 44.842 45.100 0.110 0.000 0.941 109 G HN 0.165 nan 8.290 nan 0.000 0.569 110 I N 1.440 122.061 120.570 0.085 0.000 2.389 110 I HA 0.545 4.715 4.170 -0.000 0.000 0.288 110 I C 0.248 176.407 176.117 0.071 0.000 0.999 110 I CA -0.502 60.843 61.300 0.076 0.000 1.129 110 I CB 1.259 39.301 38.000 0.070 0.000 1.288 110 I HN 0.423 nan 8.210 nan 0.000 0.444 111 L N 4.288 125.556 121.223 0.074 0.000 2.301 111 L HA 0.580 4.920 4.340 -0.000 0.000 0.264 111 L C 0.235 177.146 176.870 0.068 0.000 1.016 111 L CA -0.892 53.990 54.840 0.070 0.000 0.821 111 L CB 1.980 44.087 42.059 0.080 0.000 1.346 111 L HN 0.413 nan 8.230 nan 0.000 0.429 112 T N -1.216 113.375 114.554 0.062 0.000 2.856 112 T HA -0.021 4.329 4.350 -0.000 0.000 0.306 112 T C 1.097 175.848 174.700 0.084 0.000 1.062 112 T CA 0.170 62.312 62.100 0.070 0.000 1.083 112 T CB 0.569 69.470 68.868 0.055 0.000 0.984 112 T HN 0.808 nan 8.240 nan 0.000 0.542 113 H N 1.244 120.344 119.070 0.051 0.000 2.362 113 H HA -0.191 4.365 4.556 -0.000 0.000 0.294 113 H C 1.990 177.439 175.328 0.201 0.000 1.113 113 H CA 2.529 58.627 56.048 0.084 0.000 1.253 113 H CB -0.009 29.769 29.762 0.026 0.000 1.363 113 H HN 0.617 nan 8.280 nan 0.000 0.494 114 E N 0.527 120.386 120.200 -0.569 0.000 2.046 114 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 114 E C 2.276 178.782 176.600 -0.156 0.000 0.982 114 E CA 1.523 57.629 56.400 -0.490 0.000 0.800 114 E CB -0.202 29.325 29.700 -0.287 0.000 0.756 114 E HN 0.755 nan 8.360 nan 0.000 0.449 115 E N -0.568 119.597 120.200 -0.058 0.000 2.171 115 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 115 E C 2.115 178.718 176.600 0.004 0.000 0.997 115 E CA 1.277 57.675 56.400 -0.005 0.000 0.810 115 E CB -0.253 29.465 29.700 0.030 0.000 0.738 115 E HN 0.377 nan 8.360 nan 0.000 0.467 116 C N 0.645 119.961 119.300 0.026 0.000 2.419 116 C HA -0.083 4.377 4.460 -0.000 0.000 0.281 116 C C 2.300 177.219 174.990 -0.119 0.000 1.336 116 C CA 0.470 59.501 59.018 0.022 0.000 1.770 116 C CB -0.973 26.889 27.740 0.203 0.000 1.929 116 C HN 0.379 nan 8.230 nan 0.000 0.509 117 R N 1.262 121.676 120.500 -0.143 0.000 2.161 117 R HA -0.043 4.297 4.340 -0.000 0.000 0.213 117 R C 2.029 178.286 176.300 -0.071 0.000 1.055 117 R CA 0.917 56.895 56.100 -0.204 0.000 0.996 117 R CB -0.248 29.945 30.300 -0.178 0.000 0.901 117 R HN 0.477 nan 8.270 nan 0.000 0.456 118 K N 1.541 121.922 120.400 -0.032 0.000 1.973 118 K HA -0.049 4.271 4.320 -0.000 0.000 0.210 118 K C 2.042 178.672 176.600 0.051 0.000 1.045 118 K CA 1.219 57.514 56.287 0.014 0.000 0.937 118 K CB -0.017 32.493 32.500 0.015 0.000 0.721 118 K HN -0.147 nan 8.250 nan 0.000 0.438 119 R N -0.119 120.415 120.500 0.056 0.000 2.193 119 R HA -0.128 4.212 4.340 -0.000 0.000 0.229 119 R C 0.134 176.491 176.300 0.095 0.000 1.110 119 R CA 1.282 57.446 56.100 0.106 0.000 0.988 119 R CB -1.008 29.373 30.300 0.135 0.000 0.871 119 R HN 0.700 nan 8.270 nan 0.000 0.458 120 H N -0.994 118.014 119.070 -0.104 0.000 2.889 120 H HA -0.188 4.368 4.556 -0.000 0.000 0.324 120 H C -0.111 175.090 175.328 -0.212 0.000 1.274 120 H CA 1.105 57.062 56.048 -0.152 0.000 1.176 120 H CB -1.032 28.672 29.762 -0.097 0.000 1.479 120 H HN 0.186 nan 8.280 nan 0.000 0.438 121 T N -1.668 112.698 114.554 -0.314 0.000 3.705 121 T HA 0.405 4.755 4.350 -0.000 0.000 0.267 121 T C 1.265 175.844 174.700 -0.203 0.000 0.954 121 T CA 0.643 62.550 62.100 -0.322 0.000 1.149 121 T CB -0.233 68.321 68.868 -0.523 0.000 1.118 121 T HN 1.151 nan 8.240 nan 0.000 0.414 122 G N 0.461 109.195 108.800 -0.110 0.000 2.726 122 G HA2 0.209 4.169 3.960 -0.000 0.000 0.261 122 G HA3 0.209 4.169 3.960 -0.000 0.000 0.261 122 G C 0.560 175.493 174.900 0.055 0.000 1.352 122 G CA 0.329 45.480 45.100 0.084 0.000 0.906 122 G HN 1.400 nan 8.290 nan 0.000 0.566 123 G N -1.396 107.467 108.800 0.105 0.000 2.440 123 G HA2 0.385 4.345 3.960 -0.000 0.000 0.114 123 G HA3 0.385 4.345 3.960 -0.000 0.000 0.114 123 G C -0.312 174.607 174.900 0.032 0.000 0.940 123 G CA 0.403 45.538 45.100 0.060 0.000 1.305 123 G HN 0.907 nan 8.290 nan 0.000 0.525 124 K N 0.844 121.248 120.400 0.007 0.000 2.143 124 K HA 0.615 4.935 4.320 -0.000 0.000 0.272 124 K C -0.237 176.318 176.600 -0.075 0.000 1.001 124 K CA -0.441 55.831 56.287 -0.025 0.000 0.915 124 K CB 2.382 34.875 32.500 -0.011 0.000 1.047 124 K HN 0.267 nan 8.250 nan 0.000 0.458 125 I N 3.255 123.732 120.570 -0.154 0.000 2.779 125 I HA -0.054 4.116 4.170 -0.000 0.000 0.285 125 I C 1.170 177.232 176.117 -0.093 0.000 1.134 125 I CA 0.169 61.341 61.300 -0.213 0.000 1.398 125 I CB 0.607 38.357 38.000 -0.418 0.000 1.404 125 I HN 0.623 nan 8.210 nan 0.000 0.587 126 L N 2.973 124.174 121.223 -0.038 0.000 2.666 126 L HA 0.442 4.782 4.340 -0.000 0.000 0.184 126 L C 0.691 177.569 176.870 0.014 0.000 1.092 126 L CA 0.493 55.339 54.840 0.011 0.000 0.857 126 L CB 1.031 43.143 42.059 0.090 0.000 1.281 126 L HN 0.783 nan 8.230 nan 0.000 0.489 127 G N -0.769 108.107 108.800 0.126 0.000 2.619 127 G HA2 0.443 4.403 3.960 -0.000 0.000 0.305 127 G HA3 0.443 4.403 3.960 -0.000 0.000 0.305 127 G C -1.983 173.066 174.900 0.249 0.000 1.330 127 G CA -0.181 44.969 45.100 0.083 0.000 0.789 127 G HN 0.086 nan 8.290 nan 0.000 0.487 128 F N -1.329 118.793 119.950 0.286 0.000 2.668 128 F HA 0.885 5.412 4.527 -0.000 0.000 0.309 128 F C -1.532 174.420 175.800 0.253 0.000 1.117 128 F CA -2.421 55.707 58.000 0.213 0.000 0.951 128 F CB 1.753 40.815 39.000 0.104 0.000 1.323 128 F HN 0.831 nan 8.300 nan 0.000 0.451 129 F N 1.400 121.418 119.950 0.114 0.000 2.615 129 F HA 0.847 5.374 4.527 -0.000 0.000 0.312 129 F C -2.030 173.706 175.800 -0.106 0.000 1.119 129 F CA -1.563 56.344 58.000 -0.155 0.000 0.979 129 F CB 1.199 40.022 39.000 -0.295 0.000 1.266 129 F HN 0.895 nan 8.300 nan 0.000 0.444 130 Y N 0.000 120.370 120.300 0.116 0.000 2.660 130 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 130 Y CA 0.000 58.191 58.100 0.152 0.000 1.940 130 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 130 Y HN 0.000 nan 8.280 nan 0.000 0.758