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 3i1q_1_L DATA FIRST_RESID 1 DATA SEQUENCE ATVNQLVRKP RARKVAKSNV PALEACPQKR GVCTRVYTTT PKKPNSALRK DATA SEQUENCE VCRVRLTNGF EVTSYIGGEG HNLQEHSVIL IRGGRVKDLP GVRYHTVRGA DATA SEQUENCE LDCSGVKDRK QARSKYGVKR PKA 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 0.000 177.584 177.584 -0.000 0.000 1.274 1 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 T N 1.703 116.257 114.554 -0.000 0.000 2.923 2 T HA 0.295 4.645 4.350 0.000 0.000 0.304 2 T C 1.880 176.580 174.700 -0.000 0.000 1.044 2 T CA 0.514 62.614 62.100 -0.000 0.000 1.141 2 T CB 0.273 69.141 68.868 0.000 0.000 1.023 2 T HN 1.505 nan 8.240 nan 0.000 0.533 3 V N 2.402 122.316 119.914 -0.000 0.000 2.233 3 V HA -0.247 3.874 4.120 0.000 0.000 0.247 3 V C 2.341 178.435 176.094 0.000 0.000 1.050 3 V CA 2.014 64.314 62.300 -0.000 0.000 1.010 3 V CB -1.222 30.601 31.823 -0.000 0.000 0.637 3 V HN 0.763 nan 8.190 nan 0.000 0.444 4 N N 0.403 119.103 118.700 0.000 0.000 2.073 4 N HA -0.274 4.466 4.740 0.000 0.000 0.199 4 N C 1.989 177.499 175.510 0.000 0.000 1.023 4 N CA 2.471 55.521 53.050 0.000 0.000 0.880 4 N CB -0.400 38.087 38.487 0.000 0.000 1.052 4 N HN 0.697 nan 8.380 nan 0.000 0.449 5 Q N -0.653 119.147 119.800 0.000 0.000 2.002 5 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 5 Q C 2.057 178.057 176.000 0.000 0.000 0.988 5 Q CA 1.347 57.150 55.803 0.000 0.000 0.843 5 Q CB -0.264 28.474 28.738 0.000 0.000 0.908 5 Q HN 0.281 nan 8.270 nan 0.000 0.420 6 L N 0.018 121.241 121.223 0.000 0.000 2.021 6 L HA -0.252 4.088 4.340 0.000 0.000 0.215 6 L C 2.367 179.237 176.870 0.000 0.000 1.074 6 L CA 1.498 56.338 54.840 0.000 0.000 0.760 6 L CB -1.006 41.053 42.059 0.000 0.000 0.889 6 L HN 0.118 nan 8.230 nan 0.000 0.433 7 V N -1.002 118.912 119.914 0.000 0.000 2.324 7 V HA -0.352 3.768 4.120 0.000 0.000 0.250 7 V C 2.555 178.650 176.094 0.000 0.000 1.060 7 V CA 1.876 64.176 62.300 0.000 0.000 1.042 7 V CB -0.887 30.937 31.823 0.000 0.000 0.650 7 V HN 0.402 nan 8.190 nan 0.000 0.450 8 R N 0.578 121.079 120.500 0.001 0.000 2.147 8 R HA -0.125 4.216 4.340 0.000 0.000 0.225 8 R C 1.594 177.895 176.300 0.001 0.000 1.120 8 R CA 1.640 57.741 56.100 0.001 0.000 0.891 8 R CB -0.223 30.077 30.300 0.001 0.000 0.822 8 R HN 0.375 nan 8.270 nan 0.000 0.433 9 K N 1.936 122.336 120.400 0.001 0.000 2.423 9 K HA 0.250 4.570 4.320 0.000 0.000 0.234 9 K C -2.413 174.187 176.600 0.001 0.000 1.051 9 K CA -1.977 54.311 56.287 0.001 0.000 1.021 9 K CB 1.246 33.746 32.500 0.001 0.000 1.474 9 K HN -0.011 nan 8.250 nan 0.000 0.474 10 P HA 0.042 nan 4.420 nan 0.000 0.271 10 P C -0.385 176.916 177.300 0.000 0.000 1.244 10 P CA -0.141 62.959 63.100 0.000 0.000 0.793 10 P CB 0.848 32.548 31.700 0.000 0.000 0.984 11 R N 0.052 120.553 120.500 0.000 0.000 2.828 11 R HA 0.635 4.975 4.340 0.000 0.000 0.270 11 R C -0.100 176.200 176.300 0.000 0.000 1.244 11 R CA -0.285 55.815 56.100 0.000 0.000 1.143 11 R CB -0.187 30.113 30.300 -0.000 0.000 1.128 11 R HN 0.668 nan 8.270 nan 0.000 0.587 12 A N 0.495 123.315 122.820 0.000 0.000 2.581 12 A HA 0.215 4.535 4.320 0.000 0.000 0.309 12 A C -1.361 176.223 177.584 0.000 0.000 1.022 12 A CA -0.881 51.156 52.037 0.000 0.000 0.833 12 A CB 0.823 19.824 19.000 0.001 0.000 1.208 12 A HN 0.486 nan 8.150 nan 0.000 0.388 13 R N 1.589 122.089 120.500 -0.000 0.000 2.404 13 R HA 0.281 4.621 4.340 0.000 0.000 0.315 13 R C 0.453 176.753 176.300 -0.000 0.000 1.032 13 R CA 0.227 56.327 56.100 -0.001 0.000 0.992 13 R CB -0.227 30.072 30.300 -0.001 0.000 0.959 13 R HN 0.681 nan 8.270 nan 0.000 0.428 14 K N 2.395 122.795 120.400 0.000 0.000 2.472 14 K HA 0.072 4.392 4.320 0.000 0.000 0.280 14 K C -0.460 176.140 176.600 0.001 0.000 1.028 14 K CA -0.450 55.837 56.287 0.001 0.000 1.045 14 K CB 0.418 32.918 32.500 0.001 0.000 0.902 14 K HN 0.148 nan 8.250 nan 0.000 0.478 15 V N 2.312 122.227 119.914 0.002 0.000 2.843 15 V HA 0.284 4.404 4.120 0.000 0.000 0.305 15 V C 0.530 176.625 176.094 0.001 0.000 1.065 15 V CA -0.007 62.294 62.300 0.002 0.000 1.116 15 V CB 0.774 32.600 31.823 0.003 0.000 0.968 15 V HN 0.976 nan 8.190 nan 0.000 0.487 16 A N 4.406 127.225 122.820 -0.000 0.000 2.355 16 A HA 0.854 5.174 4.320 0.000 0.000 0.324 16 A C -0.465 177.118 177.584 -0.001 0.000 1.117 16 A CA -0.922 51.114 52.037 -0.002 0.000 0.785 16 A CB 1.363 20.360 19.000 -0.005 0.000 1.254 16 A HN 0.943 nan 8.150 nan 0.000 0.453 17 K N 0.585 120.984 120.400 -0.001 0.000 2.207 17 K HA 0.638 4.958 4.320 0.000 0.000 0.255 17 K C 0.010 176.605 176.600 -0.008 0.000 0.941 17 K CA -0.157 56.130 56.287 -0.000 0.000 0.825 17 K CB 1.438 33.943 32.500 0.008 0.000 1.119 17 K HN 0.638 nan 8.250 nan 0.000 0.430 18 S N 0.975 116.669 115.700 -0.011 0.000 2.600 18 S HA 0.082 4.552 4.470 0.000 0.000 0.265 18 S C 0.291 174.872 174.600 -0.031 0.000 1.325 18 S CA -0.554 57.633 58.200 -0.022 0.000 1.002 18 S CB 0.468 63.656 63.200 -0.021 0.000 0.921 18 S HN 0.703 nan 8.310 nan 0.000 0.554 19 N N 0.105 118.771 118.700 -0.056 0.000 2.410 19 N HA 0.204 4.944 4.740 0.000 0.000 0.231 19 N C -0.679 174.741 175.510 -0.150 0.000 1.172 19 N CA -0.151 52.845 53.050 -0.089 0.000 0.849 19 N CB -0.542 37.883 38.487 -0.102 0.000 1.116 19 N HN 0.625 nan 8.380 nan 0.000 0.485 20 V N -1.335 118.536 119.914 -0.072 0.000 2.637 20 V HA 0.450 4.571 4.120 0.000 0.000 0.274 20 V C -2.483 173.661 176.094 0.084 0.000 1.004 20 V CA -1.216 61.090 62.300 0.009 0.000 0.894 20 V CB 1.720 33.575 31.823 0.054 0.000 1.046 20 V HN -0.038 nan 8.190 nan 0.000 0.467 21 P HA 0.324 nan 4.420 nan 0.000 0.254 21 P C 0.685 177.826 177.300 -0.265 0.000 1.494 21 P CA 0.118 63.190 63.100 -0.047 0.000 0.961 21 P CB 0.636 32.340 31.700 0.006 0.000 1.493 22 A N 1.276 124.036 122.820 -0.100 0.000 2.569 22 A HA 0.032 4.352 4.320 0.000 0.000 0.288 22 A C 0.697 178.098 177.584 -0.305 0.000 1.326 22 A CA -0.151 51.696 52.037 -0.317 0.000 0.978 22 A CB -1.409 17.461 19.000 -0.217 0.000 1.054 22 A HN 0.301 nan 8.150 nan 0.000 0.558 23 L N 2.044 122.967 121.223 -0.501 0.000 2.427 23 L HA -0.170 4.170 4.340 0.000 0.000 0.292 23 L C 1.440 178.219 176.870 -0.151 0.000 1.323 23 L CA 2.024 56.674 54.840 -0.317 0.000 0.819 23 L CB -0.119 41.773 42.059 -0.278 0.000 1.051 23 L HN 0.954 nan 8.230 nan 0.000 0.608 24 E N 0.033 120.180 120.200 -0.088 0.000 3.313 24 E HA -0.345 4.006 4.350 0.000 0.000 0.283 24 E C 0.644 177.215 176.600 -0.048 0.000 0.941 24 E CA 0.472 56.841 56.400 -0.051 0.000 0.907 24 E CB -1.969 27.706 29.700 -0.043 0.000 1.458 24 E HN 1.023 nan 8.360 nan 0.000 0.463 25 A N -0.433 122.352 122.820 -0.058 0.000 1.949 25 A HA -0.265 4.055 4.320 0.000 0.000 0.255 25 A C 0.414 177.978 177.584 -0.035 0.000 1.286 25 A CA 1.445 53.457 52.037 -0.042 0.000 0.755 25 A CB -1.661 17.322 19.000 -0.029 0.000 1.161 25 A HN 0.461 nan 8.150 nan 0.000 0.308 26 C N 2.360 121.636 119.300 -0.041 0.000 2.358 26 C HA 0.568 5.028 4.460 0.000 0.000 0.354 26 C C -0.041 174.933 174.990 -0.026 0.000 1.183 26 C CA -0.604 58.394 59.018 -0.033 0.000 2.150 26 C CB 0.987 28.703 27.740 -0.039 0.000 2.361 26 C HN 0.730 nan 8.230 nan 0.000 0.535 27 P HA -0.064 nan 4.420 nan 0.000 0.223 27 P C -0.141 177.148 177.300 -0.019 0.000 1.144 27 P CA 1.435 64.523 63.100 -0.020 0.000 0.783 27 P CB 0.038 31.727 31.700 -0.019 0.000 0.771 28 Q N -3.314 116.471 119.800 -0.024 0.000 2.975 28 Q HA 0.173 4.513 4.340 0.000 0.000 0.264 28 Q C -1.698 174.279 176.000 -0.039 0.000 0.957 28 Q CA -0.527 55.259 55.803 -0.028 0.000 0.838 28 Q CB 0.387 29.115 28.738 -0.016 0.000 1.955 28 Q HN -0.041 nan 8.270 nan 0.000 0.519 29 K N 0.773 121.140 120.400 -0.055 0.000 2.346 29 K HA 0.716 5.036 4.320 0.000 0.000 0.238 29 K C -0.570 176.005 176.600 -0.041 0.000 1.039 29 K CA -1.025 55.228 56.287 -0.055 0.000 0.861 29 K CB 2.385 34.834 32.500 -0.085 0.000 1.278 29 K HN 0.647 nan 8.250 nan 0.000 0.460 30 R N 0.151 120.632 120.500 -0.031 0.000 2.338 30 R HA 0.413 4.753 4.340 0.000 0.000 0.317 30 R C -0.596 175.694 176.300 -0.018 0.000 0.968 30 R CA -0.266 55.823 56.100 -0.018 0.000 0.849 30 R CB 1.250 31.543 30.300 -0.011 0.000 1.128 30 R HN 0.827 nan 8.270 nan 0.000 0.448 31 G N 0.957 109.749 108.800 -0.013 0.000 2.537 31 G HA2 0.413 4.373 3.960 0.000 0.000 0.308 31 G HA3 0.413 4.373 3.960 0.000 0.000 0.308 31 G C -0.115 174.787 174.900 0.004 0.000 1.237 31 G CA -0.653 44.441 45.100 -0.010 0.000 0.968 31 G HN 0.426 nan 8.290 nan 0.000 0.481 32 V N -0.146 119.774 119.914 0.011 0.000 3.605 32 V HA 0.107 4.227 4.120 0.000 0.000 0.284 32 V C 1.251 177.364 176.094 0.031 0.000 1.386 32 V CA 0.191 62.507 62.300 0.027 0.000 1.053 32 V CB -0.922 30.920 31.823 0.032 0.000 0.857 32 V HN 1.616 nan 8.190 nan 0.000 0.436 33 C N 1.161 120.467 119.300 0.009 0.000 1.356 33 C HA -0.218 4.243 4.460 0.000 0.000 0.183 33 C C 1.391 176.366 174.990 -0.026 0.000 0.760 33 C CA 0.614 59.625 59.018 -0.011 0.000 3.470 33 C CB -2.030 25.702 27.740 -0.014 0.000 2.011 33 C HN 0.625 nan 8.230 nan 0.000 0.229 34 T N 4.360 118.882 114.554 -0.053 0.000 2.818 34 T HA 0.189 4.539 4.350 0.000 0.000 0.246 34 T C 1.034 175.642 174.700 -0.154 0.000 1.036 34 T CA 1.173 63.229 62.100 -0.073 0.000 1.160 34 T CB -0.041 68.792 68.868 -0.059 0.000 0.869 34 T HN 0.928 nan 8.240 nan 0.000 0.419 35 R N 0.531 120.883 120.500 -0.246 0.000 2.902 35 R HA 0.680 5.020 4.340 0.000 0.000 0.258 35 R C -1.146 174.887 176.300 -0.445 0.000 1.071 35 R CA -0.709 55.115 56.100 -0.459 0.000 1.024 35 R CB 1.529 31.308 30.300 -0.868 0.000 1.184 35 R HN 0.048 nan 8.270 nan 0.000 0.492 36 V N 2.146 121.776 119.914 -0.475 0.000 2.361 36 V HA 0.314 4.434 4.120 0.000 0.000 0.252 36 V C -0.444 175.628 176.094 -0.037 0.000 0.986 36 V CA -0.629 61.557 62.300 -0.191 0.000 1.033 36 V CB -0.613 31.184 31.823 -0.043 0.000 1.282 36 V HN 0.574 nan 8.190 nan 0.000 0.514 37 Y N 1.086 121.386 120.300 -0.001 0.000 2.356 37 Y HA 0.673 5.223 4.550 0.000 0.000 0.341 37 Y C 1.056 176.943 175.900 -0.021 0.000 1.343 37 Y CA -0.648 57.448 58.100 -0.006 0.000 1.570 37 Y CB 1.735 40.193 38.460 -0.004 0.000 1.558 37 Y HN 0.439 nan 8.280 nan 0.000 0.557 38 T N -1.422 113.238 114.554 0.176 0.000 3.237 38 T HA 0.431 4.781 4.350 0.000 0.000 0.319 38 T C -0.660 174.063 174.700 0.038 0.000 1.037 38 T CA -1.012 61.125 62.100 0.063 0.000 1.048 38 T CB 1.073 69.964 68.868 0.039 0.000 1.081 38 T HN 0.745 nan 8.240 nan 0.000 0.455 39 T N -0.901 113.673 114.554 0.032 0.000 2.762 39 T HA 0.849 5.199 4.350 0.000 0.000 0.272 39 T C 0.160 174.873 174.700 0.022 0.000 0.982 39 T CA -0.589 61.525 62.100 0.023 0.000 1.013 39 T CB 1.358 70.248 68.868 0.036 0.000 1.309 39 T HN 0.980 nan 8.240 nan 0.000 0.572 40 T N -0.108 114.458 114.554 0.019 0.000 2.829 40 T HA 0.685 5.035 4.350 0.000 0.000 0.282 40 T C -2.597 172.119 174.700 0.027 0.000 0.990 40 T CA -1.419 60.693 62.100 0.020 0.000 1.028 40 T CB 0.551 69.425 68.868 0.010 0.000 0.951 40 T HN 0.476 nan 8.240 nan 0.000 0.460 41 P HA 0.333 nan 4.420 nan 0.000 0.293 41 P C -0.313 177.001 177.300 0.023 0.000 1.298 41 P CA -0.818 62.302 63.100 0.034 0.000 0.757 41 P CB 0.474 32.195 31.700 0.036 0.000 1.262 42 K N 0.230 120.642 120.400 0.020 0.000 2.154 42 K HA 0.100 4.420 4.320 0.000 0.000 0.264 42 K C 1.202 177.809 176.600 0.011 0.000 1.008 42 K CA -0.427 55.868 56.287 0.014 0.000 0.937 42 K CB 0.281 32.787 32.500 0.011 0.000 1.002 42 K HN 0.187 nan 8.250 nan 0.000 0.469 43 K N 1.083 121.488 120.400 0.008 0.000 2.170 43 K HA -0.273 4.048 4.320 0.000 0.000 0.217 43 K C -0.656 175.948 176.600 0.007 0.000 0.877 43 K CA 2.358 58.649 56.287 0.007 0.000 0.997 43 K CB -2.267 30.236 32.500 0.005 0.000 0.964 43 K HN 0.591 nan 8.250 nan 0.000 0.519 44 P HA -0.106 nan 4.420 nan 0.000 0.220 44 P C -0.357 176.947 177.300 0.008 0.000 1.148 44 P CA 1.266 64.370 63.100 0.006 0.000 0.803 44 P CB 0.007 31.710 31.700 0.005 0.000 0.782 45 N N -0.914 117.792 118.700 0.010 0.000 2.525 45 N HA 0.420 5.161 4.740 0.000 0.000 0.288 45 N C -0.833 174.686 175.510 0.015 0.000 1.242 45 N CA -0.591 52.467 53.050 0.013 0.000 0.905 45 N CB 1.327 39.824 38.487 0.017 0.000 1.258 45 N HN -0.186 nan 8.380 nan 0.000 0.551 46 S N -0.185 115.525 115.700 0.017 0.000 2.550 46 S HA 0.653 5.123 4.470 0.000 0.000 0.274 46 S C -1.321 173.290 174.600 0.018 0.000 1.110 46 S CA -0.313 57.897 58.200 0.017 0.000 1.013 46 S CB 0.505 63.712 63.200 0.011 0.000 1.152 46 S HN 0.796 nan 8.310 nan 0.000 0.450 47 A N 3.474 126.307 122.820 0.022 0.000 4.258 47 A HA 0.872 5.192 4.320 0.000 0.000 0.158 47 A C -1.679 175.917 177.584 0.020 0.000 0.780 47 A CA -0.321 51.729 52.037 0.022 0.000 1.200 47 A CB 0.143 19.160 19.000 0.029 0.000 2.104 47 A HN 1.165 nan 8.150 nan 0.000 0.922 48 L N 0.565 121.801 121.223 0.021 0.000 2.559 48 L HA 0.431 4.771 4.340 0.000 0.000 0.276 48 L C -0.497 176.372 176.870 -0.001 0.000 1.457 48 L CA -0.030 54.817 54.840 0.012 0.000 0.708 48 L CB 0.516 42.580 42.059 0.009 0.000 0.987 48 L HN 0.525 nan 8.230 nan 0.000 0.518 49 R N 0.722 121.227 120.500 0.008 0.000 2.570 49 R HA 0.210 4.550 4.340 0.000 0.000 0.277 49 R C 0.069 176.277 176.300 -0.153 0.000 1.039 49 R CA 0.061 56.137 56.100 -0.040 0.000 1.065 49 R CB 0.172 30.528 30.300 0.093 0.000 0.964 49 R HN -0.016 nan 8.270 nan 0.000 0.428 50 K N 2.463 122.664 120.400 -0.332 0.000 2.310 50 K HA 0.189 4.509 4.320 0.000 0.000 0.290 50 K C -0.064 176.259 176.600 -0.462 0.000 1.077 50 K CA -0.258 55.814 56.287 -0.359 0.000 0.922 50 K CB 0.489 32.711 32.500 -0.464 0.000 1.057 50 K HN 0.479 nan 8.250 nan 0.000 0.479 51 V N -0.349 119.431 119.914 -0.223 0.000 3.344 51 V HA 0.825 4.945 4.120 0.000 0.000 0.301 51 V C -0.643 175.399 176.094 -0.086 0.000 1.286 51 V CA -0.799 61.412 62.300 -0.149 0.000 1.028 51 V CB 1.662 33.469 31.823 -0.027 0.000 1.223 51 V HN 0.991 nan 8.190 nan 0.000 0.478 52 C N -0.915 118.360 119.300 -0.041 0.000 2.979 52 C HA 0.534 4.994 4.460 0.000 0.000 0.390 52 C C -0.785 174.185 174.990 -0.032 0.000 1.062 52 C CA -0.876 58.102 59.018 -0.067 0.000 1.057 52 C CB 0.006 27.702 27.740 -0.073 0.000 1.443 52 C HN 1.249 nan 8.230 nan 0.000 0.578 53 R N 1.499 121.961 120.500 -0.064 0.000 2.582 53 R HA 0.792 5.132 4.340 0.000 0.000 0.271 53 R C -0.646 175.638 176.300 -0.026 0.000 1.078 53 R CA -0.366 55.720 56.100 -0.023 0.000 1.127 53 R CB 1.359 31.642 30.300 -0.029 0.000 1.038 53 R HN 0.702 nan 8.270 nan 0.000 0.500 54 V N 2.168 122.082 119.914 -0.000 0.000 2.777 54 V HA 0.280 4.400 4.120 0.000 0.000 0.306 54 V C -0.576 175.522 176.094 0.006 0.000 1.112 54 V CA -0.858 61.439 62.300 -0.004 0.000 0.917 54 V CB 1.949 33.766 31.823 -0.011 0.000 1.018 54 V HN 0.706 nan 8.190 nan 0.000 0.426 55 R N 4.715 125.220 120.500 0.008 0.000 2.755 55 R HA 0.543 4.883 4.340 0.000 0.000 0.268 55 R C -0.338 175.973 176.300 0.018 0.000 1.295 55 R CA -0.459 55.651 56.100 0.018 0.000 1.379 55 R CB 0.020 30.330 30.300 0.016 0.000 1.170 55 R HN 0.726 nan 8.270 nan 0.000 0.584 56 L N 1.268 122.503 121.223 0.020 0.000 2.473 56 L HA -0.035 4.305 4.340 0.000 0.000 0.280 56 L C 1.876 178.760 176.870 0.023 0.000 1.266 56 L CA 0.030 54.872 54.840 0.003 0.000 0.824 56 L CB 0.155 42.200 42.059 -0.023 0.000 1.091 56 L HN 0.467 nan 8.230 nan 0.000 0.534 57 T N 0.137 114.696 114.554 0.007 0.000 2.946 57 T HA -0.114 4.236 4.350 0.000 0.000 0.271 57 T C 1.390 176.110 174.700 0.034 0.000 1.104 57 T CA 1.696 63.804 62.100 0.013 0.000 1.114 57 T CB -0.423 68.445 68.868 -0.000 0.000 0.867 57 T HN 0.791 nan 8.240 nan 0.000 0.513 58 N N -0.121 118.616 118.700 0.062 0.000 2.336 58 N HA 0.228 4.968 4.740 0.000 0.000 0.189 58 N C 1.340 176.962 175.510 0.186 0.000 1.113 58 N CA 1.040 54.161 53.050 0.118 0.000 0.858 58 N CB -0.209 38.351 38.487 0.121 0.000 0.970 58 N HN 0.428 nan 8.380 nan 0.000 0.471 59 G N -0.731 108.147 108.800 0.130 0.000 2.217 59 G HA2 -0.263 3.697 3.960 0.000 0.000 0.246 59 G HA3 -0.263 3.697 3.960 0.000 0.000 0.246 59 G C -0.259 174.673 174.900 0.054 0.000 0.990 59 G CA -0.120 45.020 45.100 0.068 0.000 0.627 59 G HN 0.271 nan 8.290 nan 0.000 0.522 60 F N 2.041 121.975 119.950 -0.027 0.000 2.578 60 F HA 0.395 4.922 4.527 0.000 0.000 0.381 60 F C 1.078 176.858 175.800 -0.033 0.000 1.069 60 F CA 0.525 58.509 58.000 -0.027 0.000 1.231 60 F CB 0.834 39.809 39.000 -0.041 0.000 1.086 60 F HN 0.183 nan 8.300 nan 0.000 0.564 61 E N 4.185 124.430 120.200 0.074 0.000 2.042 61 E HA 0.432 4.782 4.350 0.000 0.000 0.260 61 E C -1.406 175.245 176.600 0.084 0.000 0.975 61 E CA -0.368 56.065 56.400 0.054 0.000 0.799 61 E CB 0.926 30.634 29.700 0.014 0.000 1.131 61 E HN 0.471 nan 8.360 nan 0.000 0.423 62 V N 3.293 123.260 119.914 0.088 0.000 2.914 62 V HA 0.448 4.568 4.120 0.000 0.000 0.314 62 V C -0.267 175.889 176.094 0.104 0.000 1.084 62 V CA -0.488 61.888 62.300 0.126 0.000 0.963 62 V CB 2.241 34.170 31.823 0.178 0.000 1.025 62 V HN 0.689 nan 8.190 nan 0.000 0.432 63 T N 3.231 117.875 114.554 0.150 0.000 2.909 63 T HA 0.602 4.952 4.350 0.000 0.000 0.289 63 T C -0.327 174.489 174.700 0.194 0.000 1.005 63 T CA 0.359 62.537 62.100 0.129 0.000 1.084 63 T CB 1.091 70.029 68.868 0.116 0.000 0.975 63 T HN 1.116 nan 8.240 nan 0.000 0.509 64 S N 2.762 118.546 115.700 0.140 0.000 2.588 64 S HA 0.502 4.972 4.470 0.000 0.000 0.275 64 S C -1.342 173.328 174.600 0.117 0.000 1.130 64 S CA -0.832 57.476 58.200 0.180 0.000 0.855 64 S CB 1.102 64.400 63.200 0.164 0.000 1.116 64 S HN 0.759 nan 8.310 nan 0.000 0.472 65 Y N 2.551 122.837 120.300 -0.023 0.000 2.330 65 Y HA 0.541 5.091 4.550 0.000 0.000 0.341 65 Y C 0.113 175.944 175.900 -0.115 0.000 1.278 65 Y CA 0.155 58.181 58.100 -0.124 0.000 1.453 65 Y CB 0.603 38.867 38.460 -0.327 0.000 1.342 65 Y HN 0.568 nan 8.280 nan 0.000 0.590 66 I N 4.607 124.812 120.570 -0.609 0.000 2.697 66 I HA 0.280 4.451 4.170 0.000 0.000 0.279 66 I C 0.579 176.517 176.117 -0.298 0.000 1.171 66 I CA -0.637 60.431 61.300 -0.387 0.000 1.135 66 I CB 0.243 37.931 38.000 -0.520 0.000 1.445 66 I HN 0.732 nan 8.210 nan 0.000 0.541 67 G N 2.866 111.745 108.800 0.131 0.000 2.562 67 G HA2 0.428 4.388 3.960 0.000 0.000 0.233 67 G HA3 0.428 4.388 3.960 0.000 0.000 0.233 67 G C 0.471 175.579 174.900 0.347 0.000 1.266 67 G CA 0.736 46.075 45.100 0.399 0.000 0.852 67 G HN 0.963 nan 8.290 nan 0.000 0.581 68 G N 0.437 109.466 108.800 0.380 0.000 2.712 68 G HA2 -0.072 3.888 3.960 0.000 0.000 0.683 68 G HA3 -0.072 3.888 3.960 0.000 0.000 0.683 68 G C -0.427 174.468 174.900 -0.009 0.000 1.320 68 G CA -0.272 44.860 45.100 0.053 0.000 0.847 68 G HN 0.858 nan 8.290 nan 0.000 0.553 69 E N 0.536 120.701 120.200 -0.059 0.000 2.081 69 E HA 0.528 4.878 4.350 0.000 0.000 0.281 69 E C 0.601 177.216 176.600 0.025 0.000 0.986 69 E CA 0.181 56.570 56.400 -0.019 0.000 0.796 69 E CB 1.155 30.832 29.700 -0.039 0.000 1.085 69 E HN 2.142 nan 8.360 nan 0.000 0.398 70 G N 3.012 111.862 108.800 0.084 0.000 2.721 70 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 70 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 70 G C -0.724 174.318 174.900 0.237 0.000 1.236 70 G CA -0.216 44.973 45.100 0.148 0.000 0.786 70 G HN 0.985 nan 8.290 nan 0.000 0.616 71 H N -0.898 118.170 119.070 -0.004 0.000 2.901 71 H HA 0.616 5.172 4.556 0.000 0.000 0.267 71 H C 0.641 175.967 175.328 -0.003 0.000 1.434 71 H CA -0.190 55.859 56.048 0.002 0.000 1.215 71 H CB 0.032 29.793 29.762 -0.001 0.000 1.825 71 H HN 0.700 nan 8.280 nan 0.000 0.470 72 N N 0.819 119.419 118.700 -0.166 0.000 2.218 72 N HA 0.066 4.806 4.740 0.000 0.000 0.231 72 N C -0.305 175.067 175.510 -0.231 0.000 1.036 72 N CA 0.278 53.203 53.050 -0.209 0.000 1.139 72 N CB -0.168 38.282 38.487 -0.061 0.000 1.456 72 N HN 0.606 nan 8.380 nan 0.000 0.608 73 L N 2.122 123.328 121.223 -0.029 0.000 3.147 73 L HA -0.198 4.142 4.340 0.000 0.000 0.550 73 L C 0.134 176.996 176.870 -0.014 0.000 1.001 73 L CA 0.950 55.812 54.840 0.038 0.000 1.283 73 L CB -1.334 40.844 42.059 0.198 0.000 1.248 73 L HN 0.897 nan 8.230 nan 0.000 0.613 74 Q N 2.112 121.897 119.800 -0.025 0.000 2.893 74 Q HA 0.415 4.755 4.340 0.000 0.000 0.331 74 Q C 0.546 176.492 176.000 -0.088 0.000 0.893 74 Q CA -0.424 55.346 55.803 -0.056 0.000 0.783 74 Q CB 1.369 30.069 28.738 -0.063 0.000 1.440 74 Q HN 0.375 nan 8.270 nan 0.000 0.508 75 E N 0.705 120.816 120.200 -0.149 0.000 2.940 75 E HA -0.320 4.030 4.350 0.000 0.000 0.213 75 E C 1.478 177.882 176.600 -0.327 0.000 0.874 75 E CA 2.663 58.884 56.400 -0.299 0.000 1.423 75 E CB -1.325 28.133 29.700 -0.403 0.000 1.452 75 E HN 0.692 nan 8.360 nan 0.000 0.461 76 H N 0.452 119.509 119.070 -0.021 0.000 3.109 76 H HA 0.264 4.820 4.556 0.000 0.000 0.299 76 H C 0.459 175.778 175.328 -0.015 0.000 1.335 76 H CA 0.963 56.999 56.048 -0.018 0.000 1.890 76 H CB -0.333 29.422 29.762 -0.013 0.000 1.595 76 H HN 0.243 nan 8.280 nan 0.000 0.756 77 S N -0.408 115.380 115.700 0.145 0.000 2.913 77 S HA -0.093 4.378 4.470 0.000 0.000 0.856 77 S C -0.485 174.146 174.600 0.052 0.000 0.913 77 S CA 0.111 58.352 58.200 0.069 0.000 1.428 77 S CB -1.090 62.136 63.200 0.043 0.000 1.022 77 S HN 0.445 nan 8.310 nan 0.000 0.260 78 V N 4.154 124.090 119.914 0.037 0.000 2.407 78 V HA 0.720 4.840 4.120 0.000 0.000 0.278 78 V C 0.847 176.954 176.094 0.022 0.000 1.037 78 V CA -0.630 61.685 62.300 0.024 0.000 0.900 78 V CB 0.722 32.554 31.823 0.015 0.000 0.983 78 V HN 0.792 nan 8.190 nan 0.000 0.459 79 I N 2.072 122.652 120.570 0.018 0.000 3.264 79 I HA 0.700 4.870 4.170 0.000 0.000 0.309 79 I C -1.056 175.067 176.117 0.010 0.000 1.099 79 I CA -1.343 59.968 61.300 0.019 0.000 0.989 79 I CB 2.198 40.213 38.000 0.024 0.000 1.250 79 I HN 0.441 nan 8.210 nan 0.000 0.478 80 L N 2.831 124.062 121.223 0.013 0.000 2.337 80 L HA 0.518 4.858 4.340 0.000 0.000 0.269 80 L C -0.397 176.479 176.870 0.010 0.000 1.018 80 L CA -0.262 54.581 54.840 0.005 0.000 0.876 80 L CB 0.933 42.995 42.059 0.006 0.000 1.236 80 L HN 0.577 nan 8.230 nan 0.000 0.436 81 I N 3.682 124.249 120.570 -0.004 0.000 2.754 81 I HA 0.095 4.265 4.170 0.000 0.000 0.285 81 I C 0.952 177.080 176.117 0.019 0.000 1.166 81 I CA 0.385 61.689 61.300 0.006 0.000 1.417 81 I CB 0.783 38.745 38.000 -0.063 0.000 1.382 81 I HN 0.872 nan 8.210 nan 0.000 0.588 82 R N 4.793 125.339 120.500 0.077 0.000 2.013 82 R HA 0.463 4.803 4.340 0.000 0.000 0.198 82 R C 0.092 176.446 176.300 0.089 0.000 1.407 82 R CA 0.442 56.577 56.100 0.059 0.000 1.140 82 R CB 0.305 30.629 30.300 0.038 0.000 1.011 82 R HN 0.869 nan 8.270 nan 0.000 0.472 83 G N -1.026 107.860 108.800 0.144 0.000 2.435 83 G HA2 0.368 4.328 3.960 0.000 0.000 0.603 83 G HA3 0.368 4.328 3.960 0.000 0.000 0.603 83 G C -0.636 174.220 174.900 -0.072 0.000 1.496 83 G CA -0.485 44.698 45.100 0.138 0.000 0.896 83 G HN 0.864 nan 8.290 nan 0.000 0.657 84 G N 0.357 109.106 108.800 -0.085 0.000 3.187 84 G HA2 0.523 4.483 3.960 0.000 0.000 0.682 84 G HA3 0.523 4.483 3.960 0.000 0.000 0.682 84 G C -0.099 174.790 174.900 -0.018 0.000 1.266 84 G CA 0.447 45.448 45.100 -0.164 0.000 0.902 84 G HN 1.936 nan 8.290 nan 0.000 0.589 85 R N -0.285 120.182 120.500 -0.054 0.000 2.574 85 R HA 0.777 5.117 4.340 0.000 0.000 0.266 85 R C -0.456 175.854 176.300 0.016 0.000 1.157 85 R CA -0.632 55.446 56.100 -0.036 0.000 1.187 85 R CB 1.086 31.337 30.300 -0.082 0.000 1.179 85 R HN 0.678 nan 8.270 nan 0.000 0.600 86 V N 1.736 121.626 119.914 -0.040 0.000 2.383 86 V HA 0.141 4.261 4.120 0.000 0.000 0.264 86 V C -0.490 175.569 176.094 -0.058 0.000 1.001 86 V CA -1.015 61.223 62.300 -0.103 0.000 0.828 86 V CB 0.638 32.301 31.823 -0.266 0.000 1.069 86 V HN 0.854 nan 8.190 nan 0.000 0.451 87 K N 0.844 121.217 120.400 -0.044 0.000 2.036 87 K HA 0.113 4.433 4.320 0.000 0.000 0.246 87 K C 0.008 176.598 176.600 -0.017 0.000 1.148 87 K CA 0.615 56.886 56.287 -0.027 0.000 1.200 87 K CB 0.162 32.647 32.500 -0.025 0.000 0.964 87 K HN 0.508 nan 8.250 nan 0.000 0.364 88 D N 1.058 121.455 120.400 -0.005 0.000 1.502 88 D HA -0.009 4.631 4.640 0.000 0.000 0.842 88 D C -1.017 175.299 176.300 0.028 0.000 0.381 88 D CA -0.062 53.944 54.000 0.010 0.000 1.367 88 D CB 0.131 40.936 40.800 0.009 0.000 0.980 88 D HN 0.330 nan 8.370 nan 0.000 0.382 89 L N 3.244 124.488 121.223 0.035 0.000 2.297 89 L HA 0.503 4.843 4.340 0.000 0.000 0.277 89 L C -2.331 174.564 176.870 0.041 0.000 1.040 89 L CA -1.385 53.489 54.840 0.057 0.000 0.867 89 L CB 0.634 42.755 42.059 0.104 0.000 1.244 89 L HN -0.101 nan 8.230 nan 0.000 0.433 90 P HA 0.247 nan 4.420 nan 0.000 0.261 90 P C 0.954 178.276 177.300 0.037 0.000 1.203 90 P CA 0.570 63.686 63.100 0.026 0.000 0.767 90 P CB 0.870 32.585 31.700 0.024 0.000 0.785 91 G N 1.965 110.783 108.800 0.030 0.000 2.284 91 G HA2 -0.216 3.744 3.960 0.000 0.000 0.216 91 G HA3 -0.216 3.744 3.960 0.000 0.000 0.216 91 G C 0.026 174.961 174.900 0.058 0.000 1.009 91 G CA -0.337 44.790 45.100 0.046 0.000 0.625 91 G HN 0.500 nan 8.290 nan 0.000 0.501 92 V N 2.347 122.298 119.914 0.062 0.000 2.425 92 V HA 0.350 4.470 4.120 0.000 0.000 0.276 92 V C 1.401 177.497 176.094 0.003 0.000 1.017 92 V CA 0.934 63.285 62.300 0.085 0.000 1.062 92 V CB 0.867 32.758 31.823 0.114 0.000 0.997 92 V HN 0.465 nan 8.190 nan 0.000 0.476 93 R N 3.440 123.896 120.500 -0.073 0.000 2.509 93 R HA 0.298 4.638 4.340 0.000 0.000 0.297 93 R C -0.842 175.093 176.300 -0.608 0.000 0.951 93 R CA 0.038 55.891 56.100 -0.410 0.000 1.103 93 R CB 0.764 30.693 30.300 -0.619 0.000 1.283 93 R HN 0.716 nan 8.270 nan 0.000 0.534 94 Y N -1.366 119.006 120.300 0.119 0.000 2.615 94 Y HA 0.434 4.985 4.550 0.000 0.000 0.341 94 Y C 0.397 176.458 175.900 0.269 0.000 1.089 94 Y CA -1.261 56.931 58.100 0.153 0.000 1.049 94 Y CB 1.206 39.714 38.460 0.079 0.000 1.296 94 Y HN -0.145 nan 8.280 nan 0.000 0.470 95 H N -0.402 118.781 119.070 0.188 0.000 2.669 95 H HA 0.621 5.178 4.556 0.000 0.000 0.318 95 H C -0.843 174.556 175.328 0.118 0.000 1.429 95 H CA -0.929 55.209 56.048 0.150 0.000 1.460 95 H CB 2.148 31.953 29.762 0.071 0.000 1.784 95 H HN 0.659 nan 8.280 nan 0.000 0.750 96 T N -0.527 114.161 114.554 0.224 0.000 2.840 96 T HA 0.247 4.597 4.350 0.000 0.000 0.287 96 T C -0.216 174.541 174.700 0.095 0.000 0.991 96 T CA -0.915 61.257 62.100 0.120 0.000 0.964 96 T CB 1.055 69.967 68.868 0.074 0.000 0.954 96 T HN 0.210 nan 8.240 nan 0.000 0.438 97 V N 4.955 124.906 119.914 0.062 0.000 2.441 97 V HA 0.077 4.197 4.120 0.000 0.000 0.279 97 V C 0.955 177.073 176.094 0.040 0.000 0.990 97 V CA -0.162 62.159 62.300 0.034 0.000 1.116 97 V CB -0.874 30.959 31.823 0.017 0.000 0.977 97 V HN 0.715 nan 8.190 nan 0.000 0.470 98 R N 4.325 124.850 120.500 0.042 0.000 2.421 98 R HA 0.329 4.669 4.340 0.000 0.000 0.305 98 R C 1.291 177.629 176.300 0.063 0.000 1.039 98 R CA 0.759 56.903 56.100 0.074 0.000 1.003 98 R CB 0.110 30.487 30.300 0.127 0.000 0.959 98 R HN 1.111 nan 8.270 nan 0.000 0.427 99 G N 0.818 109.655 108.800 0.062 0.000 2.163 99 G HA2 -0.221 3.739 3.960 0.000 0.000 0.213 99 G HA3 -0.221 3.739 3.960 0.000 0.000 0.213 99 G C 0.005 174.927 174.900 0.036 0.000 0.991 99 G CA -0.039 45.091 45.100 0.051 0.000 0.653 99 G HN 0.833 nan 8.290 nan 0.000 0.518 100 A N -0.284 122.555 122.820 0.032 0.000 2.312 100 A HA 0.961 5.281 4.320 0.000 0.000 0.328 100 A C 1.167 178.765 177.584 0.023 0.000 1.158 100 A CA 0.530 52.581 52.037 0.023 0.000 0.821 100 A CB 0.977 19.988 19.000 0.018 0.000 1.170 100 A HN 1.364 nan 8.150 nan 0.000 0.490 101 L N 0.655 121.889 121.223 0.018 0.000 4.698 101 L HA -0.317 4.023 4.340 0.000 0.000 0.053 101 L C 1.238 178.120 176.870 0.019 0.000 3.624 101 L CA 2.457 57.306 54.840 0.016 0.000 1.214 101 L CB -1.491 40.576 42.059 0.014 0.000 3.190 101 L HN 0.771 nan 8.230 nan 0.000 0.946 102 D N -1.390 119.024 120.400 0.023 0.000 2.355 102 D HA 0.122 4.762 4.640 0.000 0.000 0.206 102 D C 0.645 176.966 176.300 0.034 0.000 1.010 102 D CA 0.720 54.736 54.000 0.026 0.000 0.875 102 D CB 0.130 40.946 40.800 0.027 0.000 0.966 102 D HN 0.434 nan 8.370 nan 0.000 0.512 103 C N 1.670 120.994 119.300 0.040 0.000 2.627 103 C HA 0.416 4.876 4.460 0.000 0.000 0.404 103 C C 1.180 176.204 174.990 0.057 0.000 1.340 103 C CA -0.631 58.420 59.018 0.055 0.000 1.758 103 C CB -1.032 26.743 27.740 0.058 0.000 2.501 103 C HN 0.199 nan 8.230 nan 0.000 0.588 104 S N 4.312 120.051 115.700 0.065 0.000 2.580 104 S HA 0.472 4.942 4.470 0.000 0.000 0.266 104 S C 0.765 175.410 174.600 0.075 0.000 1.354 104 S CA 0.408 58.644 58.200 0.061 0.000 1.008 104 S CB 0.435 63.670 63.200 0.058 0.000 0.898 104 S HN 1.252 nan 8.310 nan 0.000 0.555 105 G N 0.490 109.331 108.800 0.068 0.000 2.588 105 G HA2 0.462 4.422 3.960 0.000 0.000 0.281 105 G HA3 0.462 4.422 3.960 0.000 0.000 0.281 105 G C -0.754 174.200 174.900 0.090 0.000 1.236 105 G CA -0.675 44.475 45.100 0.083 0.000 0.969 105 G HN 0.784 nan 8.290 nan 0.000 0.504 106 V N 0.760 120.736 119.914 0.103 0.000 2.432 106 V HA 0.183 4.303 4.120 0.000 0.000 0.271 106 V C 0.759 176.875 176.094 0.037 0.000 1.046 106 V CA -0.555 61.787 62.300 0.069 0.000 0.945 106 V CB 0.892 32.740 31.823 0.041 0.000 0.992 106 V HN 0.745 nan 8.190 nan 0.000 0.471 107 K N 4.185 124.601 120.400 0.027 0.000 2.401 107 K HA 0.043 4.363 4.320 0.000 0.000 0.278 107 K C 0.059 176.660 176.600 0.002 0.000 1.018 107 K CA -0.020 56.277 56.287 0.015 0.000 0.981 107 K CB 0.150 32.658 32.500 0.013 0.000 0.933 107 K HN 0.781 nan 8.250 nan 0.000 0.477 108 D N 1.991 122.393 120.400 0.002 0.000 2.746 108 D HA -0.187 4.454 4.640 0.000 0.000 0.241 108 D C -1.014 175.277 176.300 -0.015 0.000 1.140 108 D CA 0.833 54.830 54.000 -0.004 0.000 0.707 108 D CB -0.339 40.457 40.800 -0.007 0.000 1.034 108 D HN 0.443 nan 8.370 nan 0.000 0.423 109 R N 0.591 121.085 120.500 -0.009 0.000 2.476 109 R HA 0.311 4.651 4.340 0.000 0.000 0.305 109 R C 0.907 177.209 176.300 0.003 0.000 0.965 109 R CA -0.420 55.668 56.100 -0.020 0.000 0.867 109 R CB 1.233 31.515 30.300 -0.031 0.000 1.176 109 R HN 0.076 nan 8.270 nan 0.000 0.447 110 K N 1.434 121.835 120.400 0.001 0.000 2.491 110 K HA 0.218 4.538 4.320 0.000 0.000 0.211 110 K C -0.124 176.487 176.600 0.018 0.000 1.210 110 K CA 0.027 56.321 56.287 0.012 0.000 1.003 110 K CB 1.335 33.839 32.500 0.007 0.000 1.009 110 K HN 0.372 nan 8.250 nan 0.000 0.577 111 Q N 0.745 120.555 119.800 0.016 0.000 2.348 111 Q HA 0.459 4.799 4.340 0.000 0.000 0.265 111 Q C -0.544 175.489 176.000 0.056 0.000 0.998 111 Q CA -0.353 55.467 55.803 0.028 0.000 0.831 111 Q CB 1.869 30.617 28.738 0.017 0.000 1.251 111 Q HN 0.300 nan 8.270 nan 0.000 0.456 112 A N 2.590 125.451 122.820 0.069 0.000 3.009 112 A HA -0.247 4.073 4.320 0.000 0.000 0.264 112 A C 1.017 178.691 177.584 0.150 0.000 1.408 112 A CA 0.895 52.994 52.037 0.103 0.000 0.789 112 A CB -1.475 17.604 19.000 0.131 0.000 1.040 112 A HN 0.952 nan 8.150 nan 0.000 0.576 113 R N 0.298 120.864 120.500 0.110 0.000 2.241 113 R HA -0.074 4.266 4.340 0.000 0.000 0.224 113 R C 2.339 178.709 176.300 0.117 0.000 1.101 113 R CA 1.179 57.354 56.100 0.125 0.000 0.995 113 R CB -0.320 30.026 30.300 0.077 0.000 0.870 113 R HN 0.761 nan 8.270 nan 0.000 0.463 114 S N 1.711 117.459 115.700 0.080 0.000 2.456 114 S HA -0.195 4.275 4.470 0.000 0.000 0.232 114 S C 0.395 175.014 174.600 0.032 0.000 1.046 114 S CA 1.303 59.530 58.200 0.045 0.000 1.175 114 S CB -0.111 63.105 63.200 0.026 0.000 1.129 114 S HN 0.274 nan 8.310 nan 0.000 0.420 115 K N 0.117 120.518 120.400 0.002 0.000 2.485 115 K HA 0.116 4.437 4.320 0.000 0.000 0.277 115 K C -0.223 176.364 176.600 -0.021 0.000 0.990 115 K CA 0.512 56.713 56.287 -0.143 0.000 0.994 115 K CB -0.071 32.254 32.500 -0.292 0.000 0.906 115 K HN 0.560 nan 8.250 nan 0.000 0.488 116 Y N -0.660 119.671 120.300 0.051 0.000 4.911 116 Y HA -0.195 4.356 4.550 0.000 0.000 0.278 116 Y C 0.763 176.687 175.900 0.041 0.000 0.869 116 Y CA 0.812 58.942 58.100 0.050 0.000 1.736 116 Y CB -2.141 36.348 38.460 0.048 0.000 1.151 116 Y HN 1.070 nan 8.280 nan 0.000 0.489 117 G N 0.638 109.519 108.800 0.135 0.000 2.292 117 G HA2 0.074 4.034 3.960 0.000 0.000 0.221 117 G HA3 0.074 4.034 3.960 0.000 0.000 0.221 117 G C -0.622 174.333 174.900 0.091 0.000 0.657 117 G CA 0.288 45.443 45.100 0.091 0.000 1.036 117 G HN 0.964 nan 8.290 nan 0.000 0.309 118 V N 2.718 122.678 119.914 0.078 0.000 3.048 118 V HA 0.616 4.736 4.120 0.000 0.000 0.303 118 V C 0.078 176.199 176.094 0.046 0.000 1.214 118 V CA -1.177 61.159 62.300 0.060 0.000 0.984 118 V CB 2.299 34.160 31.823 0.063 0.000 1.054 118 V HN 0.758 nan 8.190 nan 0.000 0.430 119 K N 1.595 122.016 120.400 0.034 0.000 2.238 119 K HA 0.606 4.926 4.320 0.000 0.000 0.239 119 K C -0.383 176.230 176.600 0.023 0.000 0.987 119 K CA -1.121 55.182 56.287 0.027 0.000 0.857 119 K CB 1.194 33.707 32.500 0.023 0.000 1.154 119 K HN 0.453 nan 8.250 nan 0.000 0.439 120 R N 2.695 123.207 120.500 0.020 0.000 2.638 120 R HA -0.028 4.312 4.340 0.000 0.000 0.351 120 R C -1.936 174.373 176.300 0.014 0.000 0.871 120 R CA -0.399 55.711 56.100 0.016 0.000 1.091 120 R CB -0.569 29.739 30.300 0.014 0.000 0.900 120 R HN 0.414 nan 8.270 nan 0.000 0.405 121 P HA 0.002 nan 4.420 nan 0.000 0.246 121 P C -0.841 176.465 177.300 0.010 0.000 1.675 121 P CA -0.079 63.028 63.100 0.012 0.000 0.908 121 P CB -0.140 31.567 31.700 0.012 0.000 1.890 122 K N -0.661 119.745 120.400 0.009 0.000 5.393 122 K HA -0.087 4.233 4.320 0.000 0.000 0.381 122 K C 0.627 177.231 176.600 0.007 0.000 1.015 122 K CA 0.168 56.459 56.287 0.008 0.000 1.190 122 K CB -1.787 30.717 32.500 0.007 0.000 1.752 122 K HN 0.476 nan 8.250 nan 0.000 0.409 123 A N 0.000 122.824 122.820 0.007 0.000 2.254 123 A HA 0.000 4.320 4.320 0.000 0.000 0.244 123 A CA 0.000 52.041 52.037 0.007 0.000 0.836 123 A CB 0.000 19.004 19.000 0.007 0.000 0.831 123 A HN 0.000 nan 8.150 nan 0.000 0.486