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 2hwm_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG LKKNGSVKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.825 175.800 0.042 0.000 0.967 1 F CA 0.000 58.026 58.000 0.043 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.103 121.823 118.700 0.033 0.000 2.458 2 N HA 0.467 5.208 4.740 0.000 0.000 0.270 2 N C -0.565 174.871 175.510 -0.124 0.000 1.102 2 N CA 0.168 53.205 53.050 -0.022 0.000 0.967 2 N CB 1.590 40.093 38.487 0.026 0.000 1.078 2 N HN 0.296 nan 8.380 nan 0.000 0.471 3 L N 3.416 124.536 121.223 -0.172 0.000 2.331 3 L HA 0.541 4.881 4.340 0.000 0.000 0.275 3 L C -2.009 174.801 176.870 -0.100 0.000 1.022 3 L CA -1.967 52.755 54.840 -0.197 0.000 0.812 3 L CB 1.559 43.444 42.059 -0.291 0.000 1.257 3 L HN 0.248 nan 8.230 nan 0.000 0.435 4 P HA 0.183 nan 4.420 nan 0.000 0.274 4 P C -2.109 175.157 177.300 -0.058 0.000 1.231 4 P CA -1.269 61.803 63.100 -0.048 0.000 0.790 4 P CB 0.110 31.796 31.700 -0.023 0.000 0.951 5 P HA -0.004 nan 4.420 nan 0.000 0.225 5 P C 0.914 178.173 177.300 -0.069 0.000 1.156 5 P CA 0.671 63.739 63.100 -0.053 0.000 0.787 5 P CB -0.038 31.641 31.700 -0.035 0.000 0.802 6 G N 0.988 109.750 108.800 -0.064 0.000 2.631 6 G HA2 0.278 4.238 3.960 0.000 0.000 0.271 6 G HA3 0.278 4.238 3.960 0.000 0.000 0.271 6 G C -0.078 174.714 174.900 -0.181 0.000 1.302 6 G CA -0.237 44.818 45.100 -0.075 0.000 1.002 6 G HN 0.479 nan 8.290 nan 0.000 0.519 7 N N -3.829 114.746 118.700 -0.210 0.000 3.278 7 N HA 0.434 5.174 4.740 0.000 0.000 0.307 7 N C -1.174 174.143 175.510 -0.322 0.000 1.551 7 N CA -0.853 51.926 53.050 -0.451 0.000 0.794 7 N CB 0.914 39.244 38.487 -0.262 0.000 1.770 7 N HN 0.325 nan 8.380 nan 0.000 0.612 8 Y N -1.091 119.235 120.300 0.043 0.000 2.734 8 Y HA 0.491 5.042 4.550 0.000 0.000 0.278 8 Y C 0.830 176.752 175.900 0.037 0.000 1.108 8 Y CA -0.904 57.224 58.100 0.047 0.000 1.211 8 Y CB 0.041 38.538 38.460 0.062 0.000 1.182 8 Y HN 0.472 nan 8.280 nan 0.000 0.547 9 K N 0.926 121.387 120.400 0.102 0.000 2.148 9 K HA -0.008 4.312 4.320 0.000 0.000 0.204 9 K C 0.287 176.928 176.600 0.069 0.000 1.050 9 K CA 1.122 57.452 56.287 0.072 0.000 0.942 9 K CB 0.225 32.743 32.500 0.031 0.000 0.724 9 K HN 0.264 nan 8.250 nan 0.000 0.446 10 K N 0.187 120.630 120.400 0.072 0.000 2.444 10 K HA 0.328 4.649 4.320 0.000 0.000 0.252 10 K C -2.781 173.853 176.600 0.057 0.000 0.993 10 K CA -2.229 54.089 56.287 0.051 0.000 0.847 10 K CB 1.641 34.160 32.500 0.031 0.000 1.340 10 K HN -0.202 nan 8.250 nan 0.000 0.446 11 P HA 0.076 nan 4.420 nan 0.000 0.272 11 P C -0.643 176.671 177.300 0.023 0.000 1.223 11 P CA -0.343 62.767 63.100 0.018 0.000 0.784 11 P CB 0.864 32.559 31.700 -0.008 0.000 0.923 12 V N -0.661 119.267 119.914 0.024 0.000 3.160 12 V HA 0.599 4.719 4.120 0.000 0.000 0.310 12 V C -0.775 175.339 176.094 0.033 0.000 1.181 12 V CA -1.216 61.108 62.300 0.040 0.000 1.047 12 V CB 1.792 33.665 31.823 0.082 0.000 1.068 12 V HN 0.277 nan 8.190 nan 0.000 0.441 13 L N 1.691 122.955 121.223 0.068 0.000 2.317 13 L HA 0.578 4.918 4.340 0.000 0.000 0.281 13 L C -0.707 176.320 176.870 0.262 0.000 1.024 13 L CA -0.589 54.321 54.840 0.117 0.000 0.810 13 L CB 1.740 43.822 42.059 0.039 0.000 1.240 13 L HN 0.509 nan 8.230 nan 0.000 0.427 14 L N 3.567 124.965 121.223 0.291 0.000 2.272 14 L HA 0.296 4.636 4.340 0.000 0.000 0.284 14 L C -0.829 176.392 176.870 0.584 0.000 1.045 14 L CA -0.496 54.552 54.840 0.347 0.000 0.842 14 L CB 0.623 42.702 42.059 0.034 0.000 1.224 14 L HN 0.466 nan 8.230 nan 0.000 0.430 15 Y N 3.872 124.429 120.300 0.429 0.000 2.365 15 Y HA 0.180 4.730 4.550 0.000 0.000 0.340 15 Y C 0.099 176.037 175.900 0.064 0.000 1.016 15 Y CA -0.389 57.819 58.100 0.180 0.000 1.196 15 Y CB 1.013 39.539 38.460 0.110 0.000 1.167 15 Y HN 0.574 nan 8.280 nan 0.000 0.509 16 C N 6.778 125.704 119.300 -0.624 0.000 2.325 16 C HA 0.258 4.718 4.460 0.000 0.000 0.347 16 C C 1.537 175.933 174.990 -0.990 0.000 1.263 16 C CA 0.241 58.703 59.018 -0.926 0.000 1.806 16 C CB -1.138 26.134 27.740 -0.780 0.000 2.405 16 C HN 1.041 nan 8.230 nan 0.000 0.537 17 S N 4.163 119.437 115.700 -0.711 0.000 2.515 17 S HA -0.139 4.331 4.470 0.000 0.000 0.231 17 S C 1.574 175.941 174.600 -0.389 0.000 0.987 17 S CA 1.252 59.177 58.200 -0.459 0.000 0.936 17 S CB -0.425 62.638 63.200 -0.228 0.000 0.766 17 S HN 0.884 nan 8.310 nan 0.000 0.528 18 N N 2.701 121.144 118.700 -0.428 0.000 2.058 18 N HA -0.001 4.739 4.740 0.000 0.000 0.191 18 N C 1.510 176.898 175.510 -0.204 0.000 1.037 18 N CA 1.918 54.796 53.050 -0.288 0.000 0.848 18 N CB -0.831 37.487 38.487 -0.282 0.000 1.021 18 N HN 0.522 nan 8.380 nan 0.000 0.422 19 G N -2.851 105.835 108.800 -0.190 0.000 3.274 19 G HA2 0.373 4.333 3.960 0.000 0.000 0.250 19 G HA3 0.373 4.333 3.960 0.000 0.000 0.250 19 G C 0.619 175.274 174.900 -0.409 0.000 1.024 19 G CA 0.265 45.290 45.100 -0.125 0.000 0.840 19 G HN 0.608 nan 8.290 nan 0.000 0.522 20 G N 0.058 108.530 108.800 -0.546 0.000 2.143 20 G HA2 -0.256 3.705 3.960 0.000 0.000 0.248 20 G HA3 -0.256 3.705 3.960 0.000 0.000 0.248 20 G C 0.089 174.506 174.900 -0.805 0.000 0.991 20 G CA 0.321 44.991 45.100 -0.716 0.000 0.689 20 G HN 0.721 nan 8.290 nan 0.000 0.522 21 H N -0.981 117.762 119.070 -0.546 0.000 2.505 21 H HA 0.629 5.185 4.556 0.000 0.000 0.351 21 H C 0.110 175.193 175.328 -0.408 0.000 1.151 21 H CA -0.194 55.628 56.048 -0.377 0.000 1.339 21 H CB 0.554 30.215 29.762 -0.168 0.000 1.483 21 H HN 0.134 nan 8.280 nan 0.000 0.558 22 F N 1.300 121.368 119.950 0.197 0.000 2.404 22 F HA 0.161 4.688 4.527 0.000 0.000 0.339 22 F C 0.096 175.992 175.800 0.160 0.000 1.105 22 F CA -0.956 57.161 58.000 0.196 0.000 1.087 22 F CB 0.626 39.729 39.000 0.172 0.000 1.143 22 F HN 0.301 nan 8.300 nan 0.000 0.491 23 L N 4.451 125.869 121.223 0.325 0.000 2.499 23 L HA 0.225 4.565 4.340 0.000 0.000 0.273 23 L C -0.020 176.921 176.870 0.118 0.000 1.195 23 L CA 0.418 55.356 54.840 0.163 0.000 0.882 23 L CB 0.064 42.132 42.059 0.016 0.000 1.133 23 L HN 0.698 nan 8.230 nan 0.000 0.483 24 R N 5.276 125.824 120.500 0.081 0.000 2.621 24 R HA 0.621 4.961 4.340 0.000 0.000 0.292 24 R C -1.432 174.881 176.300 0.023 0.000 0.969 24 R CA -0.643 55.501 56.100 0.073 0.000 0.887 24 R CB 1.088 31.451 30.300 0.104 0.000 1.180 24 R HN 0.740 nan 8.270 nan 0.000 0.450 25 I N 6.440 127.021 120.570 0.018 0.000 2.405 25 I HA 0.226 4.396 4.170 0.000 0.000 0.280 25 I C -0.099 175.978 176.117 -0.067 0.000 1.027 25 I CA -0.608 60.678 61.300 -0.023 0.000 1.161 25 I CB 1.349 39.327 38.000 -0.037 0.000 1.300 25 I HN 0.466 nan 8.210 nan 0.000 0.463 26 L N 7.344 128.490 121.223 -0.128 0.000 2.472 26 L HA 0.175 4.516 4.340 0.000 0.000 0.260 26 L C -1.217 175.484 176.870 -0.281 0.000 1.209 26 L CA -1.239 53.414 54.840 -0.312 0.000 0.817 26 L CB 0.340 42.282 42.059 -0.195 0.000 1.106 26 L HN 0.295 nan 8.230 nan 0.000 0.479 27 P HA -0.176 nan 4.420 nan 0.000 0.216 27 P C 0.600 177.849 177.300 -0.084 0.000 1.150 27 P CA 1.147 64.140 63.100 -0.178 0.000 0.837 27 P CB 0.007 31.618 31.700 -0.149 0.000 0.786 28 D N -1.750 118.601 120.400 -0.081 0.000 2.363 28 D HA 0.035 4.676 4.640 0.000 0.000 0.226 28 D C 1.401 177.696 176.300 -0.007 0.000 1.020 28 D CA 0.778 54.757 54.000 -0.034 0.000 0.892 28 D CB -0.999 39.782 40.800 -0.032 0.000 0.900 28 D HN 0.253 nan 8.370 nan 0.000 0.531 29 G N -0.715 108.079 108.800 -0.009 0.000 2.175 29 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 29 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 29 G C 0.420 175.351 174.900 0.051 0.000 0.982 29 G CA 0.257 45.383 45.100 0.044 0.000 0.641 29 G HN 0.470 nan 8.290 nan 0.000 0.527 30 T N 0.854 115.413 114.554 0.008 0.000 2.919 30 T HA 0.490 4.841 4.350 0.000 0.000 0.302 30 T C 0.300 175.001 174.700 0.001 0.000 1.031 30 T CA 0.216 62.321 62.100 0.009 0.000 1.127 30 T CB 2.215 71.075 68.868 -0.014 0.000 0.952 30 T HN 0.487 nan 8.240 nan 0.000 0.540 31 V N 4.710 124.631 119.914 0.012 0.000 2.495 31 V HA 0.618 4.738 4.120 0.000 0.000 0.298 31 V C -0.328 175.761 176.094 -0.008 0.000 1.031 31 V CA -0.669 61.631 62.300 -0.002 0.000 0.871 31 V CB 1.814 33.636 31.823 -0.001 0.000 0.988 31 V HN 1.114 nan 8.190 nan 0.000 0.432 32 D N 2.984 123.379 120.400 -0.008 0.000 3.145 32 D HA 0.576 5.216 4.640 0.000 0.000 0.345 32 D C -0.305 175.994 176.300 -0.002 0.000 1.391 32 D CA -0.137 53.850 54.000 -0.022 0.000 0.930 32 D CB 1.444 42.225 40.800 -0.031 0.000 1.451 32 D HN 0.749 nan 8.370 nan 0.000 0.555 33 G N -1.688 107.091 108.800 -0.035 0.000 2.563 33 G HA2 0.567 4.528 3.960 0.000 0.000 0.302 33 G HA3 0.567 4.528 3.960 0.000 0.000 0.302 33 G C -1.416 173.543 174.900 0.099 0.000 1.301 33 G CA -0.453 44.666 45.100 0.032 0.000 0.965 33 G HN 0.556 nan 8.290 nan 0.000 0.480 34 T N -0.806 113.905 114.554 0.262 0.000 2.916 34 T HA 0.428 4.779 4.350 0.000 0.000 0.305 34 T C 0.648 175.563 174.700 0.360 0.000 1.119 34 T CA -0.668 61.618 62.100 0.310 0.000 1.008 34 T CB 1.639 70.643 68.868 0.226 0.000 1.129 34 T HN 0.399 nan 8.240 nan 0.000 0.480 35 R N 1.139 121.794 120.500 0.257 0.000 2.300 35 R HA 0.112 4.452 4.340 0.000 0.000 0.199 35 R C -0.142 176.339 176.300 0.302 0.000 0.920 35 R CA -0.112 56.084 56.100 0.160 0.000 1.046 35 R CB 0.104 30.393 30.300 -0.017 0.000 0.984 35 R HN 0.523 nan 8.270 nan 0.000 0.493 36 D N 1.622 122.175 120.400 0.254 0.000 2.348 36 D HA -0.022 4.618 4.640 0.000 0.000 0.259 36 D C 0.872 177.264 176.300 0.152 0.000 1.296 36 D CA 0.154 54.260 54.000 0.177 0.000 0.931 36 D CB 0.569 41.439 40.800 0.116 0.000 1.067 36 D HN -0.080 nan 8.370 nan 0.000 0.503 37 R N 2.086 122.651 120.500 0.108 0.000 2.285 37 R HA -0.093 4.247 4.340 0.000 0.000 0.213 37 R C 1.486 177.701 176.300 -0.143 0.000 1.068 37 R CA 1.052 57.068 56.100 -0.141 0.000 1.004 37 R CB 0.167 30.406 30.300 -0.101 0.000 0.873 37 R HN 0.468 nan 8.270 nan 0.000 0.467 38 S N -0.726 114.942 115.700 -0.053 0.000 2.558 38 S HA -0.035 4.435 4.470 0.000 0.000 0.217 38 S C 0.528 175.092 174.600 -0.061 0.000 0.975 38 S CA -0.326 57.839 58.200 -0.057 0.000 0.912 38 S CB 0.059 63.243 63.200 -0.027 0.000 0.776 38 S HN 0.184 nan 8.310 nan 0.000 0.526 39 D N 1.737 122.114 120.400 -0.039 0.000 2.525 39 D HA -0.024 4.616 4.640 0.000 0.000 0.235 39 D C 0.460 176.699 176.300 -0.101 0.000 1.137 39 D CA 0.299 54.284 54.000 -0.026 0.000 0.868 39 D CB 0.740 41.568 40.800 0.048 0.000 1.180 39 D HN 0.252 nan 8.370 nan 0.000 0.465 40 Q N 2.268 121.949 119.800 -0.199 0.000 2.403 40 Q HA -0.054 4.286 4.340 0.000 0.000 0.203 40 Q C 0.402 176.144 176.000 -0.429 0.000 0.932 40 Q CA 0.639 56.244 55.803 -0.330 0.000 0.945 40 Q CB 0.021 28.515 28.738 -0.406 0.000 1.045 40 Q HN 0.590 nan 8.270 nan 0.000 0.511 41 H N -0.435 118.621 119.070 -0.023 0.000 2.505 41 H HA 0.199 4.756 4.556 0.000 0.000 0.286 41 H C 1.468 176.784 175.328 -0.021 0.000 1.072 41 H CA -0.076 55.958 56.048 -0.024 0.000 1.141 41 H CB 0.229 29.983 29.762 -0.012 0.000 1.550 41 H HN 0.188 nan 8.280 nan 0.000 0.547 42 I N -2.472 118.117 120.570 0.031 0.000 4.018 42 I HA 0.217 4.387 4.170 0.000 0.000 0.337 42 I C -0.334 175.768 176.117 -0.025 0.000 1.327 42 I CA -0.354 60.962 61.300 0.025 0.000 1.100 42 I CB 0.371 38.384 38.000 0.023 0.000 1.025 42 I HN -0.122 nan 8.210 nan 0.000 0.396 43 Q N 2.975 122.743 119.800 -0.054 0.000 2.307 43 Q HA 0.597 4.937 4.340 0.000 0.000 0.259 43 Q C -0.939 175.030 176.000 -0.052 0.000 0.998 43 Q CA 0.585 56.352 55.803 -0.061 0.000 0.923 43 Q CB 1.396 30.090 28.738 -0.074 0.000 1.196 43 Q HN 0.444 nan 8.270 nan 0.000 0.416 44 L N 1.917 123.112 121.223 -0.047 0.000 2.362 44 L HA 0.550 4.890 4.340 0.000 0.000 0.271 44 L C -0.403 176.438 176.870 -0.050 0.000 1.002 44 L CA -1.238 53.563 54.840 -0.066 0.000 0.818 44 L CB 1.919 43.925 42.059 -0.088 0.000 1.298 44 L HN 0.415 nan 8.230 nan 0.000 0.420 45 Q N 2.438 122.201 119.800 -0.063 0.000 2.341 45 Q HA 0.548 4.888 4.340 0.000 0.000 0.268 45 Q C -1.491 174.490 176.000 -0.032 0.000 1.013 45 Q CA -0.372 55.413 55.803 -0.029 0.000 0.798 45 Q CB 1.540 30.259 28.738 -0.031 0.000 1.253 45 Q HN 0.431 nan 8.270 nan 0.000 0.457 46 L N 2.390 123.597 121.223 -0.027 0.000 2.399 46 L HA 0.725 5.065 4.340 0.000 0.000 0.266 46 L C -0.185 176.567 176.870 -0.196 0.000 1.114 46 L CA 0.219 54.975 54.840 -0.140 0.000 0.804 46 L CB 1.697 43.621 42.059 -0.225 0.000 1.146 46 L HN 0.888 nan 8.230 nan 0.000 0.451 47 S N 0.370 115.916 115.700 -0.256 0.000 2.556 47 S HA 0.919 5.390 4.470 0.000 0.000 0.271 47 S C -0.919 173.580 174.600 -0.169 0.000 1.135 47 S CA -0.740 57.382 58.200 -0.129 0.000 0.858 47 S CB 1.566 64.831 63.200 0.108 0.000 1.114 47 S HN 0.790 nan 8.310 nan 0.000 0.468 48 A N 0.783 123.591 122.820 -0.021 0.000 2.303 48 A HA 0.810 5.130 4.320 0.000 0.000 0.317 48 A C 0.488 178.135 177.584 0.105 0.000 1.149 48 A CA -0.378 51.691 52.037 0.053 0.000 0.822 48 A CB 1.155 20.305 19.000 0.251 0.000 1.131 48 A HN 0.971 nan 8.150 nan 0.000 0.493 49 E N 0.951 121.174 120.200 0.038 0.000 2.933 49 E HA 0.320 4.670 4.350 0.000 0.000 0.301 49 E C 0.502 177.138 176.600 0.060 0.000 0.836 49 E CA 0.634 57.068 56.400 0.056 0.000 1.213 49 E CB 0.141 29.802 29.700 -0.065 0.000 2.349 49 E HN 0.574 nan 8.360 nan 0.000 0.558 50 S N -0.170 115.552 115.700 0.037 0.000 2.681 50 S HA 0.362 4.832 4.470 0.000 0.000 0.270 50 S C -0.548 174.117 174.600 0.108 0.000 1.209 50 S CA -0.671 57.570 58.200 0.068 0.000 0.988 50 S CB 1.273 64.504 63.200 0.053 0.000 1.006 50 S HN 0.261 nan 8.310 nan 0.000 0.558 51 V N 1.823 121.826 119.914 0.147 0.000 2.617 51 V HA 0.301 4.421 4.120 0.000 0.000 0.304 51 V C 1.493 177.716 176.094 0.214 0.000 1.040 51 V CA 1.459 63.874 62.300 0.192 0.000 1.149 51 V CB -0.235 31.739 31.823 0.252 0.000 0.914 51 V HN 1.256 nan 8.190 nan 0.000 0.487 52 G N 3.754 112.625 108.800 0.118 0.000 2.184 52 G HA2 -0.225 3.735 3.960 0.000 0.000 0.264 52 G HA3 -0.225 3.735 3.960 0.000 0.000 0.264 52 G C 0.009 174.956 174.900 0.078 0.000 0.975 52 G CA 0.305 45.425 45.100 0.033 0.000 0.642 52 G HN 0.709 nan 8.290 nan 0.000 0.536 53 E N -0.210 120.033 120.200 0.073 0.000 2.171 53 E HA 0.595 4.945 4.350 0.000 0.000 0.271 53 E C 0.089 176.650 176.600 -0.065 0.000 0.916 53 E CA -0.436 55.961 56.400 -0.006 0.000 0.774 53 E CB 2.642 32.306 29.700 -0.059 0.000 1.128 53 E HN 0.772 nan 8.360 nan 0.000 0.403 54 V N -0.054 119.807 119.914 -0.089 0.000 3.078 54 V HA 0.571 4.691 4.120 0.000 0.000 0.311 54 V C -1.406 174.572 176.094 -0.193 0.000 1.138 54 V CA -0.904 61.305 62.300 -0.151 0.000 1.007 54 V CB 1.130 32.906 31.823 -0.079 0.000 1.045 54 V HN 0.533 nan 8.190 nan 0.000 0.432 55 Y N 1.688 122.001 120.300 0.021 0.000 2.420 55 Y HA 0.780 5.330 4.550 0.000 0.000 0.334 55 Y C 0.127 176.064 175.900 0.062 0.000 1.094 55 Y CA -1.027 57.140 58.100 0.111 0.000 1.126 55 Y CB 2.004 40.542 38.460 0.130 0.000 1.217 55 Y HN 0.575 nan 8.280 nan 0.000 0.462 56 I N 3.207 123.925 120.570 0.247 0.000 2.411 56 I HA 0.324 4.494 4.170 0.000 0.000 0.284 56 I C -0.640 175.473 176.117 -0.006 0.000 1.012 56 I CA -0.686 60.612 61.300 -0.004 0.000 1.119 56 I CB 1.325 39.189 38.000 -0.228 0.000 1.261 56 I HN 0.414 nan 8.210 nan 0.000 0.448 57 K N 4.358 124.693 120.400 -0.108 0.000 2.221 57 K HA 0.410 4.730 4.320 0.000 0.000 0.258 57 K C -0.232 176.228 176.600 -0.234 0.000 0.944 57 K CA -0.444 55.649 56.287 -0.324 0.000 0.823 57 K CB 1.899 34.085 32.500 -0.523 0.000 1.113 57 K HN 0.523 nan 8.250 nan 0.000 0.431 58 S N 2.221 117.782 115.700 -0.232 0.000 2.465 58 S HA -0.010 4.460 4.470 0.000 0.000 0.280 58 S C 1.230 175.751 174.600 -0.131 0.000 1.232 58 S CA -0.085 58.036 58.200 -0.130 0.000 1.066 58 S CB 0.472 63.623 63.200 -0.082 0.000 0.929 58 S HN 0.729 nan 8.310 nan 0.000 0.494 59 T N 2.044 116.542 114.554 -0.093 0.000 2.995 59 T HA -0.030 4.320 4.350 0.000 0.000 0.269 59 T C 1.402 176.064 174.700 -0.064 0.000 1.091 59 T CA 1.056 63.106 62.100 -0.083 0.000 1.128 59 T CB -0.244 68.585 68.868 -0.065 0.000 0.891 59 T HN 0.641 nan 8.240 nan 0.000 0.492 60 E N 1.970 122.143 120.200 -0.045 0.000 2.112 60 E HA -0.049 4.301 4.350 0.000 0.000 0.190 60 E C 2.230 178.840 176.600 0.016 0.000 0.979 60 E CA 1.645 58.031 56.400 -0.024 0.000 0.814 60 E CB -0.310 29.364 29.700 -0.043 0.000 0.762 60 E HN 0.732 nan 8.360 nan 0.000 0.460 61 T N -4.805 109.762 114.554 0.022 0.000 2.969 61 T HA 0.340 4.690 4.350 0.000 0.000 0.250 61 T C 1.568 176.242 174.700 -0.043 0.000 1.021 61 T CA 0.521 62.628 62.100 0.011 0.000 1.003 61 T CB 0.507 69.390 68.868 0.025 0.000 1.040 61 T HN 0.291 nan 8.240 nan 0.000 0.492 62 G N 1.426 110.164 108.800 -0.103 0.000 2.179 62 G HA2 -0.251 3.709 3.960 0.000 0.000 0.260 62 G HA3 -0.251 3.709 3.960 0.000 0.000 0.260 62 G C -0.079 174.666 174.900 -0.258 0.000 0.977 62 G CA 0.181 45.176 45.100 -0.175 0.000 0.641 62 G HN 0.712 nan 8.290 nan 0.000 0.533 63 Q N -0.731 118.962 119.800 -0.178 0.000 2.354 63 Q HA 0.574 4.915 4.340 0.000 0.000 0.244 63 Q C -0.526 175.317 176.000 -0.261 0.000 0.969 63 Q CA -0.175 55.559 55.803 -0.116 0.000 0.885 63 Q CB 0.711 29.428 28.738 -0.034 0.000 1.241 63 Q HN 0.423 nan 8.270 nan 0.000 0.461 64 Y N 0.358 120.633 120.300 -0.043 0.000 2.387 64 Y HA 0.295 4.845 4.550 0.000 0.000 0.336 64 Y C -0.159 175.701 175.900 -0.068 0.000 1.067 64 Y CA -0.987 57.092 58.100 -0.036 0.000 1.114 64 Y CB 0.975 39.426 38.460 -0.016 0.000 1.208 64 Y HN 0.491 nan 8.280 nan 0.000 0.458 65 L N 3.003 124.286 121.223 0.100 0.000 2.453 65 L HA 0.578 4.919 4.340 0.000 0.000 0.272 65 L C -0.272 176.676 176.870 0.130 0.000 1.182 65 L CA 0.323 55.170 54.840 0.013 0.000 0.858 65 L CB -0.078 41.919 42.059 -0.103 0.000 1.120 65 L HN 0.733 nan 8.230 nan 0.000 0.474 66 A N 6.372 129.132 122.820 -0.100 0.000 2.539 66 A HA 0.719 5.039 4.320 0.000 0.000 0.296 66 A C -1.119 176.456 177.584 -0.015 0.000 1.073 66 A CA -0.673 51.252 52.037 -0.187 0.000 0.700 66 A CB 1.430 19.888 19.000 -0.904 0.000 1.296 66 A HN 0.754 nan 8.150 nan 0.000 0.405 67 M N 2.568 122.297 119.600 0.216 0.000 2.190 67 M HA 0.413 4.893 4.480 0.000 0.000 0.312 67 M C -1.056 175.493 176.300 0.415 0.000 0.990 67 M CA -0.603 54.903 55.300 0.344 0.000 0.927 67 M CB 1.237 34.085 32.600 0.413 0.000 1.571 67 M HN 0.958 nan 8.290 nan 0.000 0.427 68 D N 2.145 122.806 120.400 0.435 0.000 2.478 68 D HA 0.183 4.824 4.640 0.000 0.000 0.269 68 D C 0.983 177.447 176.300 0.274 0.000 1.232 68 D CA -0.086 54.129 54.000 0.359 0.000 1.059 68 D CB 0.306 41.214 40.800 0.180 0.000 1.104 68 D HN 0.673 nan 8.370 nan 0.000 0.566 69 T N -4.144 110.554 114.554 0.239 0.000 3.113 69 T HA -0.065 4.285 4.350 0.000 0.000 0.263 69 T C 0.641 175.446 174.700 0.175 0.000 1.143 69 T CA 0.554 62.784 62.100 0.218 0.000 1.090 69 T CB -0.258 68.743 68.868 0.221 0.000 0.922 69 T HN 0.347 nan 8.240 nan 0.000 0.521 70 D N 0.920 121.350 120.400 0.050 0.000 2.349 70 D HA 0.231 4.872 4.640 0.000 0.000 0.214 70 D C 1.585 177.646 176.300 -0.398 0.000 1.063 70 D CA 0.638 54.599 54.000 -0.066 0.000 0.847 70 D CB 0.274 41.043 40.800 -0.052 0.000 0.933 70 D HN 0.605 nan 8.370 nan 0.000 0.513 71 G N 1.088 109.601 108.800 -0.477 0.000 2.143 71 G HA2 -0.275 3.686 3.960 0.000 0.000 0.249 71 G HA3 -0.275 3.686 3.960 0.000 0.000 0.249 71 G C 0.098 174.810 174.900 -0.314 0.000 0.981 71 G CA -0.031 44.599 45.100 -0.783 0.000 0.665 71 G HN 0.207 nan 8.290 nan 0.000 0.528 72 L N 0.384 121.537 121.223 -0.116 0.000 2.343 72 L HA 0.683 5.023 4.340 0.000 0.000 0.275 72 L C 0.967 177.915 176.870 0.131 0.000 1.056 72 L CA -0.687 54.143 54.840 -0.017 0.000 0.804 72 L CB 1.343 43.392 42.059 -0.016 0.000 1.203 72 L HN 0.124 nan 8.230 nan 0.000 0.440 73 L N 3.172 124.464 121.223 0.116 0.000 2.375 73 L HA 0.489 4.829 4.340 0.000 0.000 0.271 73 L C -0.807 176.208 176.870 0.242 0.000 1.107 73 L CA -0.573 54.360 54.840 0.155 0.000 0.806 73 L CB 0.798 42.887 42.059 0.050 0.000 1.146 73 L HN 0.617 nan 8.230 nan 0.000 0.447 74 Y N -0.377 119.956 120.300 0.056 0.000 2.656 74 Y HA 0.692 5.242 4.550 0.000 0.000 0.334 74 Y C -0.341 175.594 175.900 0.058 0.000 1.179 74 Y CA -1.483 56.641 58.100 0.041 0.000 1.050 74 Y CB 1.044 39.528 38.460 0.040 0.000 1.308 74 Y HN 0.483 nan 8.280 nan 0.000 0.456 75 G N 1.203 110.060 108.800 0.096 0.000 2.320 75 G HA2 0.438 4.399 3.960 0.000 0.000 0.300 75 G HA3 0.438 4.399 3.960 0.000 0.000 0.300 75 G C -0.942 174.014 174.900 0.093 0.000 1.126 75 G CA -0.385 44.720 45.100 0.008 0.000 0.896 75 G HN 0.730 nan 8.290 nan 0.000 0.436 76 S N 1.308 117.002 115.700 -0.011 0.000 2.525 76 S HA 0.241 4.711 4.470 0.000 0.000 0.290 76 S C 1.156 175.854 174.600 0.164 0.000 1.152 76 S CA -0.687 57.586 58.200 0.122 0.000 1.072 76 S CB 1.421 64.633 63.200 0.020 0.000 1.027 76 S HN 0.534 nan 8.310 nan 0.000 0.500 77 Q N 1.612 121.509 119.800 0.161 0.000 2.297 77 Q HA 0.041 4.381 4.340 0.000 0.000 0.204 77 Q C 0.819 176.913 176.000 0.158 0.000 0.962 77 Q CA 0.868 56.752 55.803 0.134 0.000 0.879 77 Q CB -0.291 28.504 28.738 0.095 0.000 0.947 77 Q HN 0.875 nan 8.270 nan 0.000 0.462 78 T N -1.657 112.967 114.554 0.117 0.000 2.907 78 T HA 0.465 4.815 4.350 0.000 0.000 0.292 78 T C -2.799 171.776 174.700 -0.208 0.000 1.043 78 T CA -2.183 59.912 62.100 -0.008 0.000 1.003 78 T CB 2.856 71.705 68.868 -0.030 0.000 1.084 78 T HN -0.163 nan 8.240 nan 0.000 0.483 79 P HA 0.242 nan 4.420 nan 0.000 0.232 79 P C -0.947 176.115 177.300 -0.396 0.000 1.814 79 P CA -0.347 62.165 63.100 -0.979 0.000 1.085 79 P CB -0.486 30.057 31.700 -1.930 0.000 1.901 80 N N 0.397 119.015 118.700 -0.137 0.000 2.681 80 N HA 0.080 4.820 4.740 0.000 0.000 0.311 80 N C 1.260 176.786 175.510 0.027 0.000 1.303 80 N CA -0.833 52.198 53.050 -0.032 0.000 0.926 80 N CB 0.141 38.617 38.487 -0.018 0.000 1.136 80 N HN 0.101 nan 8.380 nan 0.000 0.592 81 E N -1.027 119.170 120.200 -0.006 0.000 2.209 81 E HA -0.244 4.106 4.350 0.000 0.000 0.196 81 E C 0.522 177.062 176.600 -0.099 0.000 0.993 81 E CA 1.333 57.701 56.400 -0.053 0.000 0.819 81 E CB -0.432 29.230 29.700 -0.063 0.000 0.745 81 E HN 0.678 nan 8.360 nan 0.000 0.477 82 E N -0.262 119.911 120.200 -0.044 0.000 2.502 82 E HA 0.004 4.354 4.350 0.000 0.000 0.194 82 E C 0.925 177.438 176.600 -0.145 0.000 1.062 82 E CA 0.314 56.687 56.400 -0.044 0.000 0.867 82 E CB 0.243 30.015 29.700 0.120 0.000 0.888 82 E HN 0.386 nan 8.360 nan 0.000 0.510 83 C N 0.584 119.816 119.300 -0.115 0.000 3.038 83 C HA 0.285 4.745 4.460 0.000 0.000 0.279 83 C C 0.896 175.777 174.990 -0.181 0.000 1.276 83 C CA -0.540 58.464 59.018 -0.024 0.000 1.697 83 C CB -0.475 27.374 27.740 0.181 0.000 2.032 83 C HN 0.249 nan 8.230 nan 0.000 0.636 84 L N 1.425 122.380 121.223 -0.446 0.000 2.276 84 L HA 0.471 4.811 4.340 0.000 0.000 0.286 84 L C -0.768 175.679 176.870 -0.704 0.000 1.061 84 L CA 0.165 54.671 54.840 -0.556 0.000 0.807 84 L CB 0.683 42.464 42.059 -0.463 0.000 1.177 84 L HN 0.158 nan 8.230 nan 0.000 0.429 85 F N 3.063 122.943 119.950 -0.116 0.000 2.546 85 F HA 0.465 4.992 4.527 0.000 0.000 0.320 85 F C -0.130 175.678 175.800 0.013 0.000 1.076 85 F CA -0.721 57.281 58.000 0.004 0.000 0.928 85 F CB 1.671 40.743 39.000 0.120 0.000 1.189 85 F HN 0.142 nan 8.300 nan 0.000 0.465 86 L N 2.328 123.659 121.223 0.179 0.000 2.261 86 L HA 0.318 4.658 4.340 0.000 0.000 0.289 86 L C 0.011 176.925 176.870 0.074 0.000 1.059 86 L CA -0.251 54.647 54.840 0.097 0.000 0.816 86 L CB 0.844 42.939 42.059 0.060 0.000 1.191 86 L HN 0.643 nan 8.230 nan 0.000 0.431 87 E N 5.243 125.457 120.200 0.024 0.000 2.167 87 E HA 0.325 4.675 4.350 0.000 0.000 0.284 87 E C -0.848 175.660 176.600 -0.153 0.000 1.016 87 E CA -0.707 55.586 56.400 -0.177 0.000 0.817 87 E CB 0.748 30.450 29.700 0.003 0.000 1.080 87 E HN 0.438 nan 8.360 nan 0.000 0.397 88 R N 3.228 123.621 120.500 -0.179 0.000 2.795 88 R HA 0.374 4.715 4.340 0.000 0.000 0.275 88 R C -0.764 175.514 176.300 -0.037 0.000 0.981 88 R CA -1.151 54.905 56.100 -0.073 0.000 0.917 88 R CB 1.167 31.491 30.300 0.042 0.000 1.202 88 R HN 0.546 nan 8.270 nan 0.000 0.469 89 L N 1.287 122.505 121.223 -0.009 0.000 2.417 89 L HA 0.309 4.649 4.340 0.000 0.000 0.268 89 L C -0.277 176.654 176.870 0.102 0.000 1.158 89 L CA 0.412 55.272 54.840 0.033 0.000 0.819 89 L CB 0.571 42.639 42.059 0.014 0.000 1.112 89 L HN 0.581 nan 8.230 nan 0.000 0.458 90 E N 2.266 122.558 120.200 0.152 0.000 2.331 90 E HA 0.315 4.665 4.350 0.000 0.000 0.275 90 E C -0.858 175.888 176.600 0.243 0.000 0.895 90 E CA -0.316 56.205 56.400 0.201 0.000 0.753 90 E CB 1.186 31.020 29.700 0.223 0.000 1.216 90 E HN 0.595 nan 8.360 nan 0.000 0.434 91 E N 2.547 122.865 120.200 0.196 0.000 2.440 91 E HA -0.333 4.017 4.350 0.000 0.000 0.246 91 E C -0.705 175.990 176.600 0.158 0.000 1.165 91 E CA 0.800 57.313 56.400 0.189 0.000 0.726 91 E CB -1.617 28.247 29.700 0.274 0.000 1.271 91 E HN 0.782 nan 8.360 nan 0.000 0.397 92 N N -1.873 116.899 118.700 0.119 0.000 2.708 92 N HA -0.283 4.458 4.740 0.000 0.000 0.249 92 N C 0.283 175.862 175.510 0.115 0.000 1.097 92 N CA 1.607 54.708 53.050 0.085 0.000 0.710 92 N CB -0.758 37.761 38.487 0.053 0.000 1.032 92 N HN 0.674 nan 8.380 nan 0.000 0.551 93 H N -2.945 116.098 119.070 -0.046 0.000 1.791 93 H HA 0.209 4.765 4.556 0.000 0.000 0.134 93 H C -0.452 174.761 175.328 -0.192 0.000 1.063 93 H CA 0.154 56.089 56.048 -0.190 0.000 0.847 93 H CB 0.182 29.705 29.762 -0.398 0.000 0.609 93 H HN 0.141 nan 8.280 nan 0.000 0.298 94 Y N 1.157 121.461 120.300 0.007 0.000 2.334 94 Y HA 0.390 4.941 4.550 0.000 0.000 0.325 94 Y C 0.238 176.140 175.900 0.003 0.000 1.308 94 Y CA -0.542 57.536 58.100 -0.037 0.000 1.389 94 Y CB 0.443 38.936 38.460 0.056 0.000 1.328 94 Y HN 0.204 nan 8.280 nan 0.000 0.532 95 N N -0.054 118.795 118.700 0.248 0.000 2.430 95 N HA 0.400 5.140 4.740 0.000 0.000 0.292 95 N C -0.854 174.715 175.510 0.098 0.000 1.051 95 N CA -0.615 52.488 53.050 0.088 0.000 0.917 95 N CB 1.442 39.981 38.487 0.088 0.000 1.164 95 N HN 0.633 nan 8.380 nan 0.000 0.484 96 T N -1.442 113.062 114.554 -0.084 0.000 2.932 96 T HA 0.621 4.971 4.350 0.000 0.000 0.289 96 T C -1.080 173.417 174.700 -0.338 0.000 1.039 96 T CA -0.603 61.527 62.100 0.051 0.000 1.024 96 T CB 0.932 69.955 68.868 0.259 0.000 1.090 96 T HN 0.276 nan 8.240 nan 0.000 0.496 97 Y N 0.481 120.928 120.300 0.245 0.000 2.349 97 Y HA 0.544 5.094 4.550 0.000 0.000 0.324 97 Y C -0.190 175.834 175.900 0.207 0.000 1.005 97 Y CA -1.117 57.062 58.100 0.132 0.000 1.240 97 Y CB 1.219 39.580 38.460 -0.165 0.000 1.117 97 Y HN 0.584 nan 8.280 nan 0.000 0.463 98 I N 2.233 122.928 120.570 0.207 0.000 2.359 98 I HA 0.205 4.375 4.170 0.000 0.000 0.294 98 I C 0.436 176.680 176.117 0.212 0.000 0.987 98 I CA -0.747 60.548 61.300 -0.009 0.000 1.225 98 I CB 1.592 39.415 38.000 -0.295 0.000 1.366 98 I HN 0.526 nan 8.210 nan 0.000 0.466 99 S N 5.847 121.681 115.700 0.223 0.000 2.546 99 S HA -0.046 4.424 4.470 0.000 0.000 0.290 99 S C 1.200 175.726 174.600 -0.124 0.000 1.262 99 S CA 0.027 58.233 58.200 0.011 0.000 1.083 99 S CB 0.356 63.697 63.200 0.235 0.000 0.859 99 S HN 0.751 nan 8.310 nan 0.000 0.495 100 K N 4.433 124.672 120.400 -0.269 0.000 2.057 100 K HA -0.102 4.218 4.320 0.000 0.000 0.206 100 K C 2.104 178.568 176.600 -0.228 0.000 1.050 100 K CA 1.432 57.596 56.287 -0.205 0.000 0.935 100 K CB -0.212 32.156 32.500 -0.220 0.000 0.715 100 K HN 0.736 nan 8.250 nan 0.000 0.439 101 K N -0.381 119.835 120.400 -0.305 0.000 2.147 101 K HA -0.148 4.172 4.320 0.000 0.000 0.205 101 K C 0.667 176.906 176.600 -0.603 0.000 1.049 101 K CA 1.275 57.302 56.287 -0.434 0.000 0.936 101 K CB 0.064 32.266 32.500 -0.497 0.000 0.722 101 K HN 0.325 nan 8.250 nan 0.000 0.446 102 H N -0.856 118.126 119.070 -0.146 0.000 2.469 102 H HA 0.253 4.810 4.556 0.000 0.000 0.286 102 H C 1.032 176.199 175.328 -0.267 0.000 1.106 102 H CA 0.365 56.252 56.048 -0.268 0.000 1.055 102 H CB 0.842 30.435 29.762 -0.282 0.000 1.618 102 H HN 0.267 nan 8.280 nan 0.000 0.559 103 A N 0.921 123.654 122.820 -0.144 0.000 1.940 103 A HA -0.218 4.102 4.320 0.000 0.000 0.219 103 A C 2.206 179.714 177.584 -0.126 0.000 1.176 103 A CA 1.778 53.740 52.037 -0.125 0.000 0.631 103 A CB -0.210 18.732 19.000 -0.097 0.000 0.814 103 A HN 0.453 nan 8.150 nan 0.000 0.446 104 E N -0.146 119.972 120.200 -0.138 0.000 2.338 104 E HA -0.121 4.229 4.350 0.000 0.000 0.197 104 E C 1.414 177.928 176.600 -0.143 0.000 1.007 104 E CA 0.978 57.311 56.400 -0.112 0.000 0.849 104 E CB -0.046 29.591 29.700 -0.105 0.000 0.774 104 E HN 0.642 nan 8.360 nan 0.000 0.506 105 K N 0.114 120.349 120.400 -0.275 0.000 2.404 105 K HA 0.074 4.394 4.320 0.000 0.000 0.194 105 K C -0.045 176.459 176.600 -0.160 0.000 1.023 105 K CA 0.223 56.276 56.287 -0.389 0.000 1.094 105 K CB 0.286 32.105 32.500 -1.135 0.000 0.841 105 K HN 0.017 nan 8.250 nan 0.000 0.523 106 N N 0.482 119.121 118.700 -0.101 0.000 2.738 106 N HA -0.155 4.585 4.740 0.000 0.000 0.249 106 N C -1.669 173.909 175.510 0.114 0.000 1.047 106 N CA 0.726 53.738 53.050 -0.064 0.000 0.707 106 N CB -1.192 37.387 38.487 0.153 0.000 0.937 106 N HN 0.248 nan 8.380 nan 0.000 0.545 107 W N 0.655 121.855 121.300 -0.166 0.000 2.335 107 W HA 0.509 5.169 4.660 0.000 0.000 0.307 107 W C 0.324 176.774 176.519 -0.115 0.000 1.117 107 W CA -0.613 56.714 57.345 -0.030 0.000 1.228 107 W CB -0.191 29.288 29.460 0.032 0.000 1.240 107 W HN -0.012 nan 8.180 nan 0.000 0.468 108 F N 1.330 121.413 119.950 0.220 0.000 2.483 108 F HA 0.470 4.997 4.527 0.000 0.000 0.329 108 F C 0.421 176.304 175.800 0.139 0.000 1.064 108 F CA -1.330 56.766 58.000 0.160 0.000 0.986 108 F CB 0.676 39.709 39.000 0.056 0.000 1.218 108 F HN -0.275 nan 8.300 nan 0.000 0.484 109 V N 1.718 121.836 119.914 0.339 0.000 2.572 109 V HA 0.580 4.700 4.120 0.000 0.000 0.291 109 V C 0.392 176.671 176.094 0.308 0.000 1.039 109 V CA 0.154 62.544 62.300 0.150 0.000 1.055 109 V CB 0.393 32.127 31.823 -0.149 0.000 0.969 109 V HN 0.890 nan 8.190 nan 0.000 0.482 110 G N 4.496 113.429 108.800 0.222 0.000 2.720 110 G HA2 0.657 4.617 3.960 0.000 0.000 0.295 110 G HA3 0.657 4.617 3.960 0.000 0.000 0.295 110 G C -1.752 173.203 174.900 0.092 0.000 1.437 110 G CA -0.732 44.485 45.100 0.194 0.000 0.886 110 G HN 0.566 nan 8.290 nan 0.000 0.509 111 L N 1.103 122.322 121.223 -0.006 0.000 2.365 111 L HA 0.499 4.839 4.340 0.000 0.000 0.273 111 L C 0.381 177.168 176.870 -0.139 0.000 1.000 111 L CA -0.987 53.810 54.840 -0.071 0.000 0.819 111 L CB 2.370 44.388 42.059 -0.067 0.000 1.284 111 L HN 0.411 nan 8.230 nan 0.000 0.418 112 K N 1.485 121.803 120.400 -0.136 0.000 2.118 112 K HA 0.197 4.517 4.320 0.000 0.000 0.240 112 K C 0.685 177.209 176.600 -0.127 0.000 1.035 112 K CA -0.498 55.713 56.287 -0.127 0.000 0.899 112 K CB 0.988 33.423 32.500 -0.108 0.000 1.085 112 K HN 0.456 nan 8.250 nan 0.000 0.498 113 K N 0.949 121.300 120.400 -0.081 0.000 2.147 113 K HA -0.172 4.148 4.320 0.000 0.000 0.205 113 K C 1.337 177.959 176.600 0.037 0.000 1.049 113 K CA 1.836 58.112 56.287 -0.017 0.000 0.936 113 K CB -0.211 32.273 32.500 -0.027 0.000 0.722 113 K HN 0.520 nan 8.250 nan 0.000 0.446 114 N N -0.333 118.332 118.700 -0.059 0.000 2.461 114 N HA -0.007 4.733 4.740 0.000 0.000 0.188 114 N C 0.960 176.301 175.510 -0.282 0.000 1.134 114 N CA 0.931 53.936 53.050 -0.074 0.000 0.878 114 N CB 0.469 38.919 38.487 -0.062 0.000 0.972 114 N HN 0.232 nan 8.380 nan 0.000 0.456 115 G N -0.858 107.578 108.800 -0.607 0.000 2.195 115 G HA2 -0.295 3.666 3.960 0.000 0.000 0.246 115 G HA3 -0.295 3.666 3.960 0.000 0.000 0.246 115 G C 0.108 174.771 174.900 -0.394 0.000 0.984 115 G CA 0.370 44.886 45.100 -0.973 0.000 0.633 115 G HN 0.880 nan 8.290 nan 0.000 0.525 116 S N -0.370 115.187 115.700 -0.239 0.000 2.632 116 S HA 0.724 5.195 4.470 0.000 0.000 0.271 116 S C 0.495 175.029 174.600 -0.111 0.000 1.260 116 S CA -0.230 57.887 58.200 -0.138 0.000 1.010 116 S CB 2.362 65.503 63.200 -0.099 0.000 0.965 116 S HN 1.025 nan 8.310 nan 0.000 0.534 117 V N 2.239 122.109 119.914 -0.072 0.000 2.655 117 V HA 0.177 4.297 4.120 0.000 0.000 0.300 117 V C 0.664 176.723 176.094 -0.058 0.000 1.044 117 V CA 0.013 62.284 62.300 -0.049 0.000 1.095 117 V CB 0.637 32.443 31.823 -0.029 0.000 0.952 117 V HN 0.934 nan 8.190 nan 0.000 0.485 118 K N 5.854 126.222 120.400 -0.053 0.000 2.264 118 K HA 0.344 4.664 4.320 0.000 0.000 0.277 118 K C 0.514 177.068 176.600 -0.076 0.000 1.067 118 K CA -0.681 55.565 56.287 -0.068 0.000 0.900 118 K CB 0.479 32.935 32.500 -0.074 0.000 1.124 118 K HN 0.783 nan 8.250 nan 0.000 0.469 119 R N 2.960 123.393 120.500 -0.111 0.000 2.698 119 R HA 0.044 4.384 4.340 0.000 0.000 0.266 119 R C 0.995 177.128 176.300 -0.278 0.000 1.026 119 R CA 0.383 56.370 56.100 -0.187 0.000 1.102 119 R CB 0.171 30.343 30.300 -0.212 0.000 0.978 119 R HN 0.735 nan 8.270 nan 0.000 0.436 120 G N 2.728 111.249 108.800 -0.466 0.000 2.574 120 G HA2 -0.260 3.700 3.960 0.000 0.000 0.220 120 G HA3 -0.260 3.700 3.960 0.000 0.000 0.220 120 G C -0.901 173.522 174.900 -0.796 0.000 1.173 120 G CA 0.657 45.328 45.100 -0.715 0.000 0.772 120 G HN 0.615 nan 8.290 nan 0.000 0.585 121 P HA -0.008 nan 4.420 nan 0.000 0.225 121 P C 1.587 178.885 177.300 -0.003 0.000 1.148 121 P CA 0.735 63.709 63.100 -0.209 0.000 0.779 121 P CB 0.186 31.805 31.700 -0.136 0.000 0.780 122 R N -1.004 119.458 120.500 -0.065 0.000 2.362 122 R HA 0.178 4.518 4.340 0.000 0.000 0.227 122 R C 0.864 177.183 176.300 0.031 0.000 0.905 122 R CA 0.398 56.505 56.100 0.012 0.000 1.067 122 R CB -0.957 29.320 30.300 -0.037 0.000 1.078 122 R HN 0.275 nan 8.270 nan 0.000 0.516 123 T N -0.666 113.918 114.554 0.049 0.000 2.944 123 T HA 0.611 4.961 4.350 0.000 0.000 0.284 123 T C -0.260 174.543 174.700 0.172 0.000 1.010 123 T CA -0.600 61.509 62.100 0.015 0.000 1.025 123 T CB 1.676 70.627 68.868 0.139 0.000 1.079 123 T HN 0.480 nan 8.240 nan 0.000 0.516 124 H N -2.336 116.752 119.070 0.029 0.000 2.969 124 H HA 0.429 4.986 4.556 0.000 0.000 0.304 124 H C -1.820 173.413 175.328 -0.160 0.000 1.400 124 H CA -1.245 54.862 56.048 0.098 0.000 1.182 124 H CB -0.384 29.466 29.762 0.147 0.000 1.865 124 H HN 0.559 nan 8.280 nan 0.000 0.512 125 Y N 0.778 121.183 120.300 0.175 0.000 2.683 125 Y HA 0.278 4.828 4.550 0.000 0.000 0.340 125 Y C 1.986 177.927 175.900 0.068 0.000 1.245 125 Y CA 2.478 60.583 58.100 0.007 0.000 1.485 125 Y CB 0.462 39.029 38.460 0.178 0.000 1.328 125 Y HN 1.182 nan 8.280 nan 0.000 0.603 126 G N 1.036 109.925 108.800 0.149 0.000 2.234 126 G HA2 -0.226 3.735 3.960 0.000 0.000 0.235 126 G HA3 -0.226 3.735 3.960 0.000 0.000 0.235 126 G C 0.129 175.003 174.900 -0.042 0.000 0.997 126 G CA -0.137 45.016 45.100 0.087 0.000 0.623 126 G HN 0.549 nan 8.290 nan 0.000 0.514 127 Q N -0.012 119.662 119.800 -0.209 0.000 2.312 127 Q HA 0.500 4.840 4.340 0.000 0.000 0.236 127 Q C 0.951 176.785 176.000 -0.278 0.000 0.965 127 Q CA -0.500 55.131 55.803 -0.288 0.000 0.894 127 Q CB 0.762 29.218 28.738 -0.470 0.000 1.225 127 Q HN 0.073 nan 8.270 nan 0.000 0.478 128 K N 0.527 120.773 120.400 -0.257 0.000 2.262 128 K HA 0.034 4.354 4.320 0.000 0.000 0.200 128 K C 1.655 178.038 176.600 -0.362 0.000 1.049 128 K CA 0.733 56.840 56.287 -0.300 0.000 0.979 128 K CB -0.013 32.345 32.500 -0.237 0.000 0.773 128 K HN 0.650 nan 8.250 nan 0.000 0.474 129 A N 2.089 124.720 122.820 -0.315 0.000 2.070 129 A HA -0.106 4.214 4.320 0.000 0.000 0.220 129 A C 2.002 179.385 177.584 -0.334 0.000 1.159 129 A CA 1.119 52.971 52.037 -0.308 0.000 0.656 129 A CB -0.704 18.163 19.000 -0.221 0.000 0.800 129 A HN 0.443 nan 8.150 nan 0.000 0.453 130 I N -3.229 117.142 120.570 -0.331 0.000 3.793 130 I HA 0.288 4.458 4.170 0.000 0.000 0.315 130 I C -0.223 175.799 176.117 -0.157 0.000 1.275 130 I CA -0.135 61.050 61.300 -0.192 0.000 1.214 130 I CB -0.105 37.628 38.000 -0.444 0.000 1.018 130 I HN -0.009 nan 8.210 nan 0.000 0.439 131 L N 2.089 123.047 121.223 -0.442 0.000 2.265 131 L HA 0.455 4.795 4.340 0.000 0.000 0.288 131 L C -0.936 175.601 176.870 -0.554 0.000 1.058 131 L CA -0.164 54.403 54.840 -0.455 0.000 0.809 131 L CB 0.632 42.164 42.059 -0.879 0.000 1.179 131 L HN 0.022 nan 8.230 nan 0.000 0.429 132 F N 3.366 123.358 119.950 0.070 0.000 2.561 132 F HA 0.630 5.157 4.527 0.000 0.000 0.321 132 F C -0.179 175.810 175.800 0.314 0.000 1.065 132 F CA -0.637 57.473 58.000 0.183 0.000 0.934 132 F CB 1.959 41.108 39.000 0.247 0.000 1.215 132 F HN 0.184 nan 8.300 nan 0.000 0.471 133 L N 3.949 125.481 121.223 0.515 0.000 2.381 133 L HA 0.470 4.810 4.340 0.000 0.000 0.274 133 L C -2.545 174.531 176.870 0.342 0.000 0.988 133 L CA -1.986 53.072 54.840 0.364 0.000 0.824 133 L CB 2.738 44.993 42.059 0.327 0.000 1.263 133 L HN 0.280 nan 8.230 nan 0.000 0.410 134 P HA 0.233 nan 4.420 nan 0.000 0.286 134 P C -1.134 176.261 177.300 0.158 0.000 1.321 134 P CA -0.132 63.097 63.100 0.214 0.000 0.790 134 P CB 0.680 32.493 31.700 0.188 0.000 0.897 135 L N 6.437 127.764 121.223 0.173 0.000 2.317 135 L HA 0.463 4.803 4.340 0.000 0.000 0.281 135 L C -1.838 175.073 176.870 0.068 0.000 1.024 135 L CA -2.800 52.107 54.840 0.112 0.000 0.810 135 L CB 1.766 43.908 42.059 0.138 0.000 1.240 135 L HN 0.163 nan 8.230 nan 0.000 0.427 136 P HA 0.002 nan 4.420 nan 0.000 0.266 136 P C -0.122 177.173 177.300 -0.009 0.000 1.195 136 P CA -0.125 62.985 63.100 0.017 0.000 0.768 136 P CB 0.911 32.617 31.700 0.009 0.000 0.838 137 V N 0.000 119.902 119.914 -0.020 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.270 62.300 -0.050 0.000 1.235 137 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556