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 3nqi_1_B DATA FIRST_RESID 31 DATA SEQUENCE QQWAGVVKVN DRXGYVTFTD AAGTELIPTN TIPVTLNARX AYIYCQVDEG DATA SEQUENCE QXXXXXPKSI KITLLADPTG IDATAITTPK VGESGDVTTN APVGSLSFVX DATA SEQUENCE XYSTVAPFQF SENTIVLPVL YRVKNVTTTE DIKNELAKHT FTLVCYTDDI DATA SEQUENCE KSGDTILKLY LRYKVEDEPA AIAERATRTS SFKAYEISQI LREYTLKSGQ DATA SEQUENCE TKPAKITIVA QQNEYNNKLE DTSTIEKVYE IEYKTAE 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 31 Q HA 0.000 nan 4.340 nan 0.000 0.214 31 Q C 0.000 176.040 176.000 0.067 0.000 1.003 31 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 31 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 32 Q N 0.317 120.178 119.800 0.102 0.000 2.245 32 Q HA 0.807 5.145 4.340 -0.003 0.000 0.256 32 Q C -0.832 175.325 176.000 0.262 0.000 0.942 32 Q CA -0.753 55.135 55.803 0.142 0.000 0.896 32 Q CB 2.061 30.888 28.738 0.148 0.000 1.272 32 Q HN 0.810 nan 8.270 nan 0.000 0.442 33 W N 0.989 122.326 121.300 0.062 0.000 3.127 33 W HA 0.653 5.311 4.660 -0.003 0.000 0.330 33 W C -1.870 174.705 176.519 0.094 0.000 1.187 33 W CA -0.440 56.935 57.345 0.050 0.000 1.198 33 W CB 1.595 31.046 29.460 -0.015 0.000 1.408 33 W HN 0.646 nan 8.180 nan 0.000 0.529 34 A N 3.076 125.396 122.820 -0.833 0.000 2.449 34 A HA 0.986 5.305 4.320 -0.003 0.000 0.302 34 A C -0.463 175.995 177.584 -1.876 0.000 1.048 34 A CA -0.111 51.328 52.037 -0.997 0.000 0.708 34 A CB 1.468 20.242 19.000 -0.377 0.000 1.274 34 A HN 1.638 nan 8.150 nan 0.000 0.410 35 G N -0.773 106.775 108.800 -2.087 0.000 2.322 35 G HA2 0.526 4.485 3.960 -0.003 0.000 0.295 35 G HA3 0.526 4.485 3.960 -0.003 0.000 0.295 35 G C -1.572 172.715 174.900 -1.022 0.000 1.369 35 G CA -0.253 43.895 45.100 -1.587 0.000 0.821 35 G HN 1.176 nan 8.290 nan 0.000 0.536 36 V N 0.385 120.070 119.914 -0.381 0.000 2.583 36 V HA 0.612 4.730 4.120 -0.003 0.000 0.287 36 V C 0.655 176.763 176.094 0.025 0.000 1.051 36 V CA 0.149 62.346 62.300 -0.173 0.000 1.010 36 V CB 0.816 32.552 31.823 -0.146 0.000 0.988 36 V HN 1.481 nan 8.190 nan 0.000 0.478 37 V N 2.212 122.068 119.914 -0.096 0.000 3.114 37 V HA 0.642 4.761 4.120 -0.003 0.000 0.308 37 V C -0.611 175.446 176.094 -0.062 0.000 1.168 37 V CA -1.275 61.056 62.300 0.052 0.000 1.015 37 V CB 1.929 33.843 31.823 0.151 0.000 1.050 37 V HN 0.771 nan 8.190 nan 0.000 0.433 38 K N 1.502 121.992 120.400 0.149 0.000 2.185 38 K HA 0.676 4.995 4.320 -0.003 0.000 0.271 38 K C -1.029 175.720 176.600 0.247 0.000 1.013 38 K CA -0.512 55.865 56.287 0.150 0.000 0.943 38 K CB 1.666 34.337 32.500 0.284 0.000 0.998 38 K HN 0.717 nan 8.250 nan 0.000 0.468 39 V N 4.123 124.145 119.914 0.179 0.000 2.370 39 V HA 0.197 4.315 4.120 -0.003 0.000 0.279 39 V C -0.620 175.482 176.094 0.015 0.000 1.029 39 V CA -0.823 61.559 62.300 0.137 0.000 0.870 39 V CB 0.968 32.870 31.823 0.132 0.000 0.984 39 V HN 0.830 nan 8.190 nan 0.000 0.451 40 N N 2.769 121.422 118.700 -0.078 0.000 2.405 40 N HA 0.424 5.163 4.740 -0.003 0.000 0.299 40 N C -1.004 174.456 175.510 -0.082 0.000 1.075 40 N CA -0.799 52.219 53.050 -0.054 0.000 0.884 40 N CB 1.539 40.002 38.487 -0.040 0.000 1.194 40 N HN 0.621 nan 8.380 nan 0.000 0.491 41 D N 1.395 121.769 120.400 -0.043 0.000 2.428 41 D HA 0.202 4.841 4.640 -0.003 0.000 0.221 41 D C -0.494 175.793 176.300 -0.022 0.000 1.123 41 D CA -0.409 53.567 54.000 -0.040 0.000 0.869 41 D CB 0.344 41.125 40.800 -0.032 0.000 1.032 41 D HN 0.277 nan 8.370 nan 0.000 0.506 45 Y N 1.024 121.297 120.300 -0.046 0.000 2.301 45 Y HA 0.585 5.134 4.550 -0.000 0.000 0.325 45 Y C 0.550 176.388 175.900 -0.104 0.000 1.203 45 Y CA -0.838 57.225 58.100 -0.063 0.000 1.255 45 Y CB 1.692 40.118 38.460 -0.055 0.000 1.232 45 Y HN -0.098 nan 8.280 nan 0.000 0.501 46 V N 2.978 122.911 119.914 0.031 0.000 2.407 46 V HA 0.472 4.591 4.120 -0.003 0.000 0.278 46 V C 0.156 176.053 176.094 -0.329 0.000 1.037 46 V CA -0.519 61.674 62.300 -0.178 0.000 0.900 46 V CB 1.076 32.767 31.823 -0.221 0.000 0.983 46 V HN 0.964 nan 8.190 nan 0.000 0.459 47 T N 1.991 116.295 114.554 -0.416 0.000 2.888 47 T HA 0.820 5.169 4.350 -0.003 0.000 0.288 47 T C -0.922 173.368 174.700 -0.684 0.000 1.063 47 T CA -0.604 61.218 62.100 -0.463 0.000 1.010 47 T CB 1.837 70.612 68.868 -0.156 0.000 1.214 47 T HN 0.145 nan 8.240 nan 0.000 0.533 48 F N -0.368 119.606 119.950 0.040 0.000 2.579 48 F HA 0.687 5.214 4.527 -0.001 0.000 0.324 48 F C 0.370 176.200 175.800 0.049 0.000 1.058 48 F CA -0.875 57.157 58.000 0.052 0.000 0.944 48 F CB 2.540 41.577 39.000 0.063 0.000 1.245 48 F HN 0.581 nan 8.300 nan 0.000 0.477 49 T N 1.021 115.743 114.554 0.281 0.000 2.840 49 T HA 0.346 4.694 4.350 -0.003 0.000 0.287 49 T C -0.918 173.941 174.700 0.265 0.000 0.991 49 T CA -0.893 61.325 62.100 0.197 0.000 0.964 49 T CB 1.008 69.975 68.868 0.165 0.000 0.954 49 T HN 0.569 nan 8.240 nan 0.000 0.438 50 D N 2.150 122.624 120.400 0.124 0.000 2.414 50 D HA 0.414 5.052 4.640 -0.003 0.000 0.251 50 D C 1.471 177.822 176.300 0.085 0.000 1.252 50 D CA -0.682 53.397 54.000 0.132 0.000 0.999 50 D CB 0.413 41.090 40.800 -0.206 0.000 1.093 50 D HN 0.405 nan 8.370 nan 0.000 0.515 51 A N -0.108 122.767 122.820 0.093 0.000 2.019 51 A HA 0.073 4.392 4.320 -0.003 0.000 0.219 51 A C 2.088 179.538 177.584 -0.224 0.000 1.164 51 A CA 1.862 53.755 52.037 -0.240 0.000 0.644 51 A CB -1.172 17.831 19.000 0.004 0.000 0.805 51 A HN 0.694 nan 8.150 nan 0.000 0.449 52 A N -1.906 120.828 122.820 -0.144 0.000 2.206 52 A HA 0.377 4.695 4.320 -0.003 0.000 0.211 52 A C 1.892 179.400 177.584 -0.127 0.000 1.158 52 A CA 1.334 53.289 52.037 -0.136 0.000 0.761 52 A CB -0.825 18.093 19.000 -0.137 0.000 0.801 52 A HN 1.844 nan 8.150 nan 0.000 0.473 53 G N -1.860 106.866 108.800 -0.122 0.000 2.175 53 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.244 53 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.244 53 G C 0.350 175.214 174.900 -0.060 0.000 0.982 53 G CA 0.341 45.389 45.100 -0.086 0.000 0.641 53 G HN 0.634 nan 8.290 nan 0.000 0.527 54 T N 1.062 115.569 114.554 -0.079 0.000 2.851 54 T HA 0.428 4.776 4.350 -0.003 0.000 0.298 54 T C 0.246 174.922 174.700 -0.041 0.000 0.977 54 T CA 0.125 62.179 62.100 -0.077 0.000 1.126 54 T CB 1.832 70.625 68.868 -0.126 0.000 0.916 54 T HN 0.398 nan 8.240 nan 0.000 0.529 55 E N 3.273 123.459 120.200 -0.023 0.000 2.223 55 E HA 0.234 4.582 4.350 -0.003 0.000 0.282 55 E C -0.771 175.834 176.600 0.008 0.000 1.046 55 E CA -0.438 55.966 56.400 0.006 0.000 0.857 55 E CB 0.380 30.080 29.700 0.000 0.000 1.055 55 E HN 0.510 nan 8.360 nan 0.000 0.409 56 L N 6.189 127.449 121.223 0.061 0.000 2.265 56 L HA 0.365 4.703 4.340 -0.003 0.000 0.289 56 L C -0.468 176.471 176.870 0.115 0.000 1.033 56 L CA -0.853 54.041 54.840 0.089 0.000 0.814 56 L CB 0.917 43.066 42.059 0.151 0.000 1.203 56 L HN 0.487 nan 8.230 nan 0.000 0.423 57 I N 5.254 125.856 120.570 0.054 0.000 2.330 57 I HA 0.338 4.507 4.170 -0.003 0.000 0.286 57 I C -2.199 173.939 176.117 0.036 0.000 1.025 57 I CA -2.781 58.530 61.300 0.018 0.000 1.197 57 I CB 1.105 39.092 38.000 -0.022 0.000 1.358 57 I HN 0.217 nan 8.210 nan 0.000 0.467 58 P HA 0.163 nan 4.420 nan 0.000 0.271 58 P C 0.807 178.113 177.300 0.010 0.000 1.220 58 P CA 0.012 63.156 63.100 0.074 0.000 0.768 58 P CB 0.499 32.276 31.700 0.127 0.000 0.848 59 T N -1.512 113.046 114.554 0.007 0.000 3.069 59 T HA 0.124 4.472 4.350 -0.003 0.000 0.252 59 T C 0.519 175.215 174.700 -0.006 0.000 1.053 59 T CA -0.339 61.751 62.100 -0.016 0.000 0.964 59 T CB -0.942 67.914 68.868 -0.019 0.000 1.005 59 T HN 0.164 nan 8.240 nan 0.000 0.532 60 N N 2.859 121.567 118.700 0.014 0.000 2.294 60 N HA 0.080 4.819 4.740 -0.003 0.000 0.248 60 N C 1.482 177.000 175.510 0.014 0.000 1.242 60 N CA 0.933 53.994 53.050 0.019 0.000 0.848 60 N CB 0.737 39.248 38.487 0.040 0.000 1.084 60 N HN 0.435 nan 8.380 nan 0.000 0.457 61 T N -1.503 113.059 114.554 0.013 0.000 3.043 61 T HA 0.091 4.439 4.350 -0.003 0.000 0.263 61 T C 0.857 175.572 174.700 0.025 0.000 1.094 61 T CA 0.379 62.487 62.100 0.013 0.000 1.127 61 T CB 0.134 69.007 68.868 0.009 0.000 0.905 61 T HN 0.255 nan 8.240 nan 0.000 0.490 62 I N 3.683 124.272 120.570 0.032 0.000 2.371 62 I HA 0.367 4.535 4.170 -0.003 0.000 0.290 62 I C -2.242 173.908 176.117 0.055 0.000 1.028 62 I CA -3.428 57.897 61.300 0.041 0.000 1.345 62 I CB 0.326 38.350 38.000 0.040 0.000 1.407 62 I HN 0.045 nan 8.210 nan 0.000 0.501 63 P HA 0.068 nan 4.420 nan 0.000 0.266 63 P C -0.327 177.022 177.300 0.082 0.000 1.195 63 P CA -0.208 62.944 63.100 0.086 0.000 0.768 63 P CB 0.489 32.245 31.700 0.094 0.000 0.838 64 V N 2.885 122.855 119.914 0.093 0.000 2.488 64 V HA 0.138 4.257 4.120 -0.003 0.000 0.277 64 V C 1.374 177.512 176.094 0.074 0.000 1.046 64 V CA 0.685 63.045 62.300 0.100 0.000 0.986 64 V CB 0.514 32.407 31.823 0.117 0.000 0.989 64 V HN 0.826 nan 8.190 nan 0.000 0.475 65 T N 1.767 116.364 114.554 0.072 0.000 3.091 65 T HA 0.228 4.576 4.350 -0.003 0.000 0.277 65 T C 0.246 174.978 174.700 0.053 0.000 0.996 65 T CA -0.382 61.747 62.100 0.049 0.000 0.897 65 T CB -0.014 68.879 68.868 0.040 0.000 1.109 65 T HN 0.279 nan 8.240 nan 0.000 0.534 66 L N 3.629 124.901 121.223 0.082 0.000 2.667 66 L HA 0.252 4.590 4.340 -0.003 0.000 0.278 66 L C 0.018 176.925 176.870 0.062 0.000 1.217 66 L CA 0.310 55.205 54.840 0.093 0.000 0.935 66 L CB -0.177 41.979 42.059 0.162 0.000 1.193 66 L HN 0.272 nan 8.230 nan 0.000 0.493 67 N N 4.631 123.361 118.700 0.050 0.000 2.678 67 N HA 0.708 5.447 4.740 -0.003 0.000 0.231 67 N C -1.131 174.402 175.510 0.038 0.000 1.038 67 N CA 0.387 53.457 53.050 0.034 0.000 0.932 67 N CB 0.597 39.098 38.487 0.024 0.000 1.176 67 N HN 0.822 nan 8.380 nan 0.000 0.511 68 A N 2.266 125.112 122.820 0.043 0.000 2.601 68 A HA 0.551 4.870 4.320 -0.003 0.000 0.291 68 A C -0.744 176.863 177.584 0.038 0.000 1.075 68 A CA -0.824 51.236 52.037 0.039 0.000 0.671 68 A CB 1.168 20.199 19.000 0.052 0.000 1.277 68 A HN 0.529 nan 8.150 nan 0.000 0.417 72 Y N 1.251 121.495 120.300 -0.094 0.000 2.335 72 Y HA 0.716 5.264 4.550 -0.003 0.000 0.338 72 Y C -0.076 175.736 175.900 -0.145 0.000 0.977 72 Y CA -0.482 57.545 58.100 -0.121 0.000 1.114 72 Y CB 1.118 39.555 38.460 -0.038 0.000 1.182 72 Y HN 0.836 nan 8.280 nan 0.000 0.463 73 I N 3.358 123.578 120.570 -0.583 0.000 2.892 73 I HA 0.551 4.719 4.170 -0.003 0.000 0.306 73 I C -2.181 173.742 176.117 -0.324 0.000 1.078 73 I CA -1.196 59.887 61.300 -0.361 0.000 1.032 73 I CB 2.523 40.243 38.000 -0.466 0.000 1.229 73 I HN 0.579 nan 8.210 nan 0.000 0.435 74 Y N 5.515 125.689 120.300 -0.210 0.000 2.331 74 Y HA 0.728 5.277 4.550 -0.003 0.000 0.334 74 Y C -0.580 175.292 175.900 -0.046 0.000 0.960 74 Y CA -1.568 56.452 58.100 -0.133 0.000 1.130 74 Y CB 1.219 39.655 38.460 -0.040 0.000 1.164 74 Y HN 1.082 nan 8.280 nan 0.000 0.458 75 C N 4.308 123.577 119.300 -0.051 0.000 3.285 75 C HA 0.846 5.304 4.460 -0.003 0.000 0.320 75 C C -1.278 173.671 174.990 -0.068 0.000 1.411 75 C CA -0.870 58.100 59.018 -0.081 0.000 1.429 75 C CB 1.749 29.520 27.740 0.050 0.000 1.812 75 C HN 0.932 nan 8.230 nan 0.000 0.454 76 Q N 0.814 120.578 119.800 -0.060 0.000 2.331 76 Q HA 0.648 4.987 4.340 -0.003 0.000 0.272 76 Q C -1.344 174.650 176.000 -0.010 0.000 1.062 76 Q CA -0.486 55.298 55.803 -0.032 0.000 0.806 76 Q CB 2.343 31.035 28.738 -0.077 0.000 1.312 76 Q HN 0.806 nan 8.270 nan 0.000 0.431 77 V N 3.505 123.418 119.914 -0.002 0.000 2.572 77 V HA 0.060 4.178 4.120 -0.003 0.000 0.291 77 V C -0.053 176.032 176.094 -0.015 0.000 1.039 77 V CA -0.032 62.260 62.300 -0.013 0.000 1.055 77 V CB 0.884 32.695 31.823 -0.021 0.000 0.969 77 V HN 0.778 nan 8.190 nan 0.000 0.482 78 D N 3.282 123.672 120.400 -0.017 0.000 2.372 78 D HA 0.203 4.841 4.640 -0.003 0.000 0.243 78 D C 0.435 176.725 176.300 -0.017 0.000 1.121 78 D CA -0.123 53.867 54.000 -0.017 0.000 0.898 78 D CB 0.725 41.515 40.800 -0.017 0.000 1.202 78 D HN 0.565 nan 8.370 nan 0.000 0.428 79 E N -0.095 120.096 120.200 -0.015 0.000 2.392 79 E HA 0.423 4.771 4.350 -0.003 0.000 0.259 79 E C 0.457 177.048 176.600 -0.015 0.000 1.108 79 E CA -0.323 56.069 56.400 -0.014 0.000 0.916 79 E CB 0.724 30.417 29.700 -0.011 0.000 0.989 79 E HN 0.634 nan 8.360 nan 0.000 0.432 80 G N 0.442 109.233 108.800 -0.015 0.000 2.919 80 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.225 80 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.225 80 G C 0.228 175.118 174.900 -0.018 0.000 1.117 80 G CA -0.006 45.084 45.100 -0.016 0.000 1.033 80 G HN 0.727 nan 8.290 nan 0.000 0.532 88 K N -0.244 120.133 120.400 -0.039 0.000 2.067 88 K HA 0.554 4.873 4.320 -0.003 0.000 0.203 88 K C 1.420 177.997 176.600 -0.038 0.000 1.048 88 K CA 2.016 58.280 56.287 -0.038 0.000 0.954 88 K CB -0.397 32.085 32.500 -0.030 0.000 0.737 88 K HN 0.615 nan 8.250 nan 0.000 0.444 89 S N -0.583 115.096 115.700 -0.034 0.000 2.501 89 S HA 0.755 5.223 4.470 -0.003 0.000 0.301 89 S C -0.884 173.695 174.600 -0.035 0.000 1.096 89 S CA -0.507 57.675 58.200 -0.031 0.000 1.063 89 S CB 0.827 64.012 63.200 -0.026 0.000 1.042 89 S HN 0.360 nan 8.310 nan 0.000 0.494 90 I N 2.710 123.260 120.570 -0.034 0.000 2.569 90 I HA 0.340 4.508 4.170 -0.003 0.000 0.290 90 I C -0.525 175.579 176.117 -0.022 0.000 1.088 90 I CA -0.759 60.520 61.300 -0.036 0.000 1.047 90 I CB 2.152 40.119 38.000 -0.056 0.000 1.237 90 I HN 0.336 nan 8.210 nan 0.000 0.421 91 K N 6.660 127.047 120.400 -0.021 0.000 2.276 91 K HA 0.580 4.899 4.320 -0.003 0.000 0.283 91 K C -0.680 175.916 176.600 -0.006 0.000 1.044 91 K CA -0.222 56.057 56.287 -0.013 0.000 0.944 91 K CB 1.191 33.679 32.500 -0.021 0.000 1.012 91 K HN 0.496 nan 8.250 nan 0.000 0.472 92 I N -1.674 118.904 120.570 0.013 0.000 2.934 92 I HA 0.440 4.608 4.170 -0.003 0.000 0.306 92 I C -0.637 175.492 176.117 0.020 0.000 1.110 92 I CA -0.774 60.538 61.300 0.019 0.000 1.019 92 I CB 2.461 40.487 38.000 0.044 0.000 1.227 92 I HN 0.197 nan 8.210 nan 0.000 0.434 93 T N 4.966 119.520 114.554 0.001 0.000 2.770 93 T HA 0.525 4.873 4.350 -0.003 0.000 0.283 93 T C -0.125 174.559 174.700 -0.026 0.000 0.988 93 T CA -0.409 61.686 62.100 -0.009 0.000 0.957 93 T CB 0.901 69.751 68.868 -0.030 0.000 0.930 93 T HN 0.377 nan 8.240 nan 0.000 0.443 94 L N 4.058 125.282 121.223 0.003 0.000 2.410 94 L HA 0.269 4.607 4.340 -0.003 0.000 0.273 94 L C 1.054 177.884 176.870 -0.066 0.000 1.152 94 L CA -0.160 54.670 54.840 -0.015 0.000 0.855 94 L CB 0.498 42.586 42.059 0.048 0.000 1.129 94 L HN 0.623 nan 8.230 nan 0.000 0.463 95 L N 3.571 124.701 121.223 -0.155 0.000 2.640 95 L HA 0.419 4.757 4.340 -0.003 0.000 0.230 95 L C 0.441 177.296 176.870 -0.026 0.000 1.123 95 L CA -0.000 54.704 54.840 -0.225 0.000 0.900 95 L CB 0.181 41.809 42.059 -0.717 0.000 1.146 95 L HN 0.757 nan 8.230 nan 0.000 0.484 96 A N -1.029 121.822 122.820 0.053 0.000 2.601 96 A HA 0.374 4.692 4.320 -0.003 0.000 0.291 96 A C -1.630 176.007 177.584 0.088 0.000 1.075 96 A CA -0.657 51.451 52.037 0.118 0.000 0.671 96 A CB 0.993 20.127 19.000 0.223 0.000 1.277 96 A HN -0.045 nan 8.150 nan 0.000 0.417 97 D N 1.532 121.983 120.400 0.085 0.000 2.434 97 D HA 0.421 5.059 4.640 -0.003 0.000 0.252 97 D C -2.074 174.277 176.300 0.086 0.000 1.185 97 D CA -0.224 53.825 54.000 0.082 0.000 0.886 97 D CB 0.394 41.237 40.800 0.073 0.000 1.148 97 D HN 0.211 nan 8.370 nan 0.000 0.483 98 P HA 0.110 nan 4.420 nan 0.000 0.266 98 P C -0.862 176.491 177.300 0.089 0.000 1.195 98 P CA -0.071 63.067 63.100 0.064 0.000 0.768 98 P CB 0.644 32.411 31.700 0.111 0.000 0.838 99 T N 1.660 116.269 114.554 0.092 0.000 2.779 99 T HA 0.528 4.876 4.350 -0.003 0.000 0.280 99 T C 0.449 175.203 174.700 0.091 0.000 0.987 99 T CA -0.603 61.554 62.100 0.095 0.000 0.966 99 T CB 1.412 70.343 68.868 0.105 0.000 0.933 99 T HN 0.436 nan 8.240 nan 0.000 0.442 100 G N 1.481 110.326 108.800 0.075 0.000 2.432 100 G HA2 0.517 4.476 3.960 -0.003 0.000 0.257 100 G HA3 0.517 4.476 3.960 -0.003 0.000 0.257 100 G C 0.563 175.485 174.900 0.037 0.000 1.238 100 G CA -0.718 44.417 45.100 0.058 0.000 0.838 100 G HN 0.930 nan 8.290 nan 0.000 0.547 101 I N -1.549 119.025 120.570 0.008 0.000 3.813 101 I HA 0.283 4.452 4.170 -0.003 0.000 0.323 101 I C -0.840 175.217 176.117 -0.099 0.000 1.536 101 I CA -0.707 60.580 61.300 -0.021 0.000 1.083 101 I CB 0.670 38.678 38.000 0.014 0.000 1.265 101 I HN 0.057 nan 8.210 nan 0.000 0.507 102 D N 3.388 123.734 120.400 -0.091 0.000 2.414 102 D HA 0.552 5.190 4.640 -0.003 0.000 0.242 102 D C 0.126 176.313 176.300 -0.188 0.000 1.129 102 D CA 0.539 54.452 54.000 -0.145 0.000 0.885 102 D CB 1.991 42.745 40.800 -0.077 0.000 1.198 102 D HN 0.504 nan 8.370 nan 0.000 0.437 103 A N 1.490 124.103 122.820 -0.346 0.000 2.566 103 A HA 0.624 4.943 4.320 -0.003 0.000 0.292 103 A C -0.439 177.027 177.584 -0.197 0.000 1.112 103 A CA -0.724 51.119 52.037 -0.324 0.000 0.707 103 A CB 1.574 20.221 19.000 -0.588 0.000 1.302 103 A HN 0.350 nan 8.150 nan 0.000 0.409 104 T N 1.406 116.002 114.554 0.070 0.000 2.799 104 T HA 0.618 4.966 4.350 -0.003 0.000 0.286 104 T C 0.053 174.936 174.700 0.305 0.000 0.973 104 T CA 0.354 62.545 62.100 0.152 0.000 1.035 104 T CB 1.221 70.150 68.868 0.102 0.000 0.932 104 T HN 1.254 nan 8.240 nan 0.000 0.469 105 A N 3.372 126.332 122.820 0.233 0.000 2.331 105 A HA 0.818 5.137 4.320 -0.003 0.000 0.320 105 A C -0.398 177.217 177.584 0.053 0.000 1.138 105 A CA -0.819 51.304 52.037 0.143 0.000 0.790 105 A CB 0.225 19.308 19.000 0.137 0.000 1.206 105 A HN 0.887 nan 8.150 nan 0.000 0.470 106 I N -0.360 120.209 120.570 -0.002 0.000 2.934 106 I HA 0.872 5.040 4.170 -0.003 0.000 0.306 106 I C -0.069 176.005 176.117 -0.071 0.000 1.110 106 I CA -0.454 60.831 61.300 -0.024 0.000 1.019 106 I CB 2.484 40.472 38.000 -0.019 0.000 1.227 106 I HN 0.531 nan 8.210 nan 0.000 0.434 107 T N 0.584 115.106 114.554 -0.053 0.000 2.855 107 T HA 0.789 5.138 4.350 -0.003 0.000 0.281 107 T C -0.240 174.427 174.700 -0.055 0.000 1.007 107 T CA -0.560 61.500 62.100 -0.066 0.000 1.009 107 T CB 1.507 70.362 68.868 -0.021 0.000 0.983 107 T HN 0.995 nan 8.240 nan 0.000 0.455 108 T N 1.811 116.327 114.554 -0.064 0.000 2.853 108 T HA 0.535 4.883 4.350 -0.003 0.000 0.311 108 T C -2.315 172.434 174.700 0.082 0.000 1.307 108 T CA -1.470 60.637 62.100 0.011 0.000 1.019 108 T CB 1.664 70.546 68.868 0.024 0.000 1.264 108 T HN 0.289 nan 8.240 nan 0.000 0.497 109 P HA 0.101 nan 4.420 nan 0.000 0.216 109 P C -0.383 177.028 177.300 0.184 0.000 1.153 109 P CA 1.063 64.231 63.100 0.114 0.000 0.844 109 P CB 0.121 31.862 31.700 0.068 0.000 0.787 110 K N -3.820 116.707 120.400 0.211 0.000 2.615 110 K HA 0.379 4.698 4.320 -0.003 0.000 0.291 110 K C -1.157 175.470 176.600 0.045 0.000 1.017 110 K CA -0.991 55.363 56.287 0.112 0.000 0.882 110 K CB 0.857 33.349 32.500 -0.014 0.000 1.522 110 K HN -0.423 nan 8.250 nan 0.000 0.412 111 V N 1.350 121.063 119.914 -0.336 0.000 2.644 111 V HA 0.183 4.301 4.120 -0.003 0.000 0.305 111 V C 1.404 177.452 176.094 -0.077 0.000 1.053 111 V CA 2.129 64.265 62.300 -0.273 0.000 1.186 111 V CB 0.091 31.656 31.823 -0.430 0.000 0.895 111 V HN 1.103 nan 8.190 nan 0.000 0.490 112 G N 3.327 112.127 108.800 -0.001 0.000 2.176 112 G HA2 -0.149 3.809 3.960 -0.003 0.000 0.232 112 G HA3 -0.149 3.809 3.960 -0.003 0.000 0.232 112 G C 0.012 174.926 174.900 0.023 0.000 0.986 112 G CA -0.057 45.043 45.100 0.001 0.000 0.643 112 G HN 0.607 nan 8.290 nan 0.000 0.522 113 E N 0.514 120.746 120.200 0.054 0.000 2.232 113 E HA 0.513 4.861 4.350 -0.003 0.000 0.265 113 E C 0.655 177.283 176.600 0.047 0.000 1.001 113 E CA -0.021 56.409 56.400 0.050 0.000 0.870 113 E CB 1.385 31.124 29.700 0.066 0.000 1.175 113 E HN 0.351 nan 8.360 nan 0.000 0.407 114 S N 0.132 115.851 115.700 0.032 0.000 2.702 114 S HA 0.057 4.525 4.470 -0.003 0.000 0.314 114 S C 1.154 175.769 174.600 0.026 0.000 1.244 114 S CA 1.221 59.436 58.200 0.024 0.000 1.058 114 S CB -0.499 62.712 63.200 0.019 0.000 0.783 114 S HN 0.767 nan 8.310 nan 0.000 0.503 115 G N 3.530 112.344 108.800 0.022 0.000 2.199 115 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.254 115 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.254 115 G C -0.056 174.859 174.900 0.024 0.000 0.982 115 G CA 0.294 45.405 45.100 0.019 0.000 0.632 115 G HN 0.921 nan 8.290 nan 0.000 0.529 116 D N 0.159 120.587 120.400 0.046 0.000 2.382 116 D HA 0.486 5.124 4.640 -0.003 0.000 0.240 116 D C 0.362 176.696 176.300 0.057 0.000 1.146 116 D CA 0.202 54.248 54.000 0.078 0.000 0.897 116 D CB 1.308 42.194 40.800 0.143 0.000 1.197 116 D HN 0.336 nan 8.370 nan 0.000 0.432 117 V N 2.021 121.977 119.914 0.069 0.000 2.735 117 V HA 0.388 4.506 4.120 -0.003 0.000 0.310 117 V C 0.071 176.197 176.094 0.053 0.000 1.061 117 V CA -0.796 61.531 62.300 0.046 0.000 0.913 117 V CB 2.210 34.060 31.823 0.045 0.000 1.005 117 V HN 0.590 nan 8.190 nan 0.000 0.428 118 T N 2.559 117.124 114.554 0.019 0.000 2.749 118 T HA 0.309 4.657 4.350 -0.003 0.000 0.287 118 T C 0.192 174.887 174.700 -0.007 0.000 0.970 118 T CA -0.159 61.945 62.100 0.008 0.000 0.980 118 T CB 1.015 69.876 68.868 -0.012 0.000 0.924 118 T HN 0.733 nan 8.240 nan 0.000 0.456 119 T N 4.084 118.647 114.554 0.014 0.000 2.916 119 T HA 0.121 4.470 4.350 -0.003 0.000 0.303 119 T C 1.267 175.935 174.700 -0.053 0.000 1.025 119 T CA -0.345 61.754 62.100 -0.001 0.000 1.142 119 T CB 0.123 69.032 68.868 0.068 0.000 0.947 119 T HN 0.743 nan 8.240 nan 0.000 0.544 120 N N 0.480 119.100 118.700 -0.134 0.000 2.194 120 N HA 0.373 5.112 4.740 -0.003 0.000 0.231 120 N C -0.583 174.818 175.510 -0.183 0.000 1.247 120 N CA -0.548 52.419 53.050 -0.138 0.000 0.884 120 N CB 0.771 39.173 38.487 -0.142 0.000 1.146 120 N HN 0.566 nan 8.380 nan 0.000 0.516 121 A N 0.555 123.231 122.820 -0.240 0.000 2.574 121 A HA 0.722 5.041 4.320 -0.003 0.000 0.297 121 A C -3.183 174.423 177.584 0.036 0.000 1.062 121 A CA -1.150 50.765 52.037 -0.203 0.000 0.686 121 A CB 1.950 20.646 19.000 -0.506 0.000 1.285 121 A HN 0.075 nan 8.150 nan 0.000 0.403 122 P HA 0.450 nan 4.420 nan 0.000 0.288 122 P C 0.223 177.774 177.300 0.417 0.000 1.267 122 P CA -0.228 63.035 63.100 0.270 0.000 0.815 122 P CB 1.379 33.184 31.700 0.175 0.000 0.989 123 V N 0.768 120.921 119.914 0.399 0.000 3.185 123 V HA 0.428 4.547 4.120 -0.003 0.000 0.305 123 V C 1.658 177.861 176.094 0.181 0.000 1.090 123 V CA 0.719 63.179 62.300 0.266 0.000 1.107 123 V CB -0.400 31.490 31.823 0.111 0.000 1.061 123 V HN 0.683 nan 8.190 nan 0.000 0.480 124 G N 0.578 109.451 108.800 0.121 0.000 2.404 124 G HA2 0.264 4.222 3.960 -0.003 0.000 0.213 124 G HA3 0.264 4.222 3.960 -0.003 0.000 0.213 124 G C 0.649 175.583 174.900 0.056 0.000 1.189 124 G CA 0.895 46.022 45.100 0.044 0.000 0.796 124 G HN 1.240 nan 8.290 nan 0.000 0.532 125 S N -2.312 113.434 115.700 0.078 0.000 2.595 125 S HA 0.395 4.863 4.470 -0.003 0.000 0.270 125 S C -0.473 174.210 174.600 0.139 0.000 1.145 125 S CA -0.711 57.589 58.200 0.166 0.000 0.825 125 S CB 0.529 63.860 63.200 0.218 0.000 1.107 125 S HN 0.051 nan 8.310 nan 0.000 0.461 126 L N 1.769 122.993 121.223 0.003 0.000 2.728 126 L HA 0.446 4.784 4.340 -0.003 0.000 0.238 126 L C 0.402 177.117 176.870 -0.258 0.000 1.143 126 L CA 0.061 54.722 54.840 -0.299 0.000 0.937 126 L CB 0.873 42.382 42.059 -0.916 0.000 1.225 126 L HN 0.479 nan 8.230 nan 0.000 0.507 127 S N 0.622 116.346 115.700 0.040 0.000 2.614 127 S HA 0.712 5.180 4.470 -0.003 0.000 0.275 127 S C -0.900 173.733 174.600 0.055 0.000 1.161 127 S CA -0.503 57.647 58.200 -0.083 0.000 0.969 127 S CB 0.963 64.264 63.200 0.168 0.000 1.059 127 S HN 0.202 nan 8.310 nan 0.000 0.482 128 F N 1.451 121.394 119.950 -0.012 0.000 2.926 128 F HA 0.737 5.262 4.527 -0.003 0.000 0.321 128 F C -1.148 174.634 175.800 -0.030 0.000 1.168 128 F CA -1.247 56.735 58.000 -0.030 0.000 0.890 128 F CB 0.136 39.095 39.000 -0.069 0.000 1.357 128 F HN 0.320 nan 8.300 nan 0.000 0.468 133 S N 0.392 116.094 115.700 0.004 0.000 2.536 133 S HA 0.748 5.216 4.470 -0.003 0.000 0.298 133 S C -0.012 174.576 174.600 -0.020 0.000 1.083 133 S CA -0.541 57.654 58.200 -0.007 0.000 0.995 133 S CB 1.212 64.405 63.200 -0.012 0.000 1.058 133 S HN 0.580 nan 8.310 nan 0.000 0.488 134 T N 2.655 117.189 114.554 -0.034 0.000 2.771 134 T HA 0.575 4.923 4.350 -0.003 0.000 0.291 134 T C 0.217 174.855 174.700 -0.102 0.000 0.954 134 T CA -0.296 61.767 62.100 -0.061 0.000 1.045 134 T CB 0.446 69.295 68.868 -0.032 0.000 0.917 134 T HN 1.031 nan 8.240 nan 0.000 0.484 135 V N 0.941 120.733 119.914 -0.202 0.000 2.667 135 V HA 1.044 5.162 4.120 -0.003 0.000 0.308 135 V C -0.250 175.711 176.094 -0.221 0.000 1.048 135 V CA -1.011 61.172 62.300 -0.194 0.000 0.928 135 V CB 1.186 32.885 31.823 -0.208 0.000 1.004 135 V HN 1.058 nan 8.190 nan 0.000 0.444 136 A N 4.051 126.845 122.820 -0.042 0.000 2.583 136 A HA 0.991 5.310 4.320 -0.003 0.000 0.289 136 A C -3.185 174.480 177.584 0.136 0.000 1.151 136 A CA -1.893 50.143 52.037 -0.002 0.000 0.695 136 A CB 1.476 20.523 19.000 0.077 0.000 1.290 136 A HN 0.713 nan 8.150 nan 0.000 0.419 137 P HA 0.407 nan 4.420 nan 0.000 0.265 137 P C -0.972 176.454 177.300 0.211 0.000 1.193 137 P CA 0.713 63.850 63.100 0.061 0.000 0.765 137 P CB -0.056 31.614 31.700 -0.050 0.000 0.823 138 F N -0.358 119.626 119.950 0.057 0.000 2.662 138 F HA 0.548 5.073 4.527 -0.003 0.000 0.312 138 F C -0.929 174.933 175.800 0.104 0.000 1.113 138 F CA -1.517 56.526 58.000 0.071 0.000 0.951 138 F CB 1.396 40.435 39.000 0.064 0.000 1.344 138 F HN 0.171 nan 8.300 nan 0.000 0.462 139 Q N 1.562 121.479 119.800 0.195 0.000 2.274 139 Q HA 0.288 4.626 4.340 -0.003 0.000 0.256 139 Q C -0.772 175.371 176.000 0.238 0.000 0.927 139 Q CA -0.592 55.285 55.803 0.123 0.000 0.939 139 Q CB 1.200 30.004 28.738 0.110 0.000 1.201 139 Q HN 0.859 nan 8.270 nan 0.000 0.426 140 F N 2.802 122.760 119.950 0.013 0.000 2.374 140 F HA 0.156 4.681 4.527 -0.003 0.000 0.291 140 F C 0.362 176.207 175.800 0.074 0.000 1.084 140 F CA 0.888 58.951 58.000 0.106 0.000 1.413 140 F CB 0.631 39.649 39.000 0.031 0.000 1.099 140 F HN 0.618 nan 8.300 nan 0.000 0.534 141 S N -1.419 114.325 115.700 0.074 0.000 2.752 141 S HA 0.265 4.734 4.470 -0.003 0.000 0.284 141 S C 0.368 174.992 174.600 0.040 0.000 1.189 141 S CA -0.584 57.604 58.200 -0.020 0.000 0.835 141 S CB 1.017 64.253 63.200 0.060 0.000 1.192 141 S HN 0.163 nan 8.310 nan 0.000 0.506 142 E N 0.576 120.784 120.200 0.014 0.000 2.265 142 E HA -0.059 4.290 4.350 -0.003 0.000 0.196 142 E C 0.729 177.464 176.600 0.225 0.000 0.996 142 E CA 0.917 57.357 56.400 0.066 0.000 0.832 142 E CB -0.210 29.514 29.700 0.041 0.000 0.756 142 E HN 0.463 nan 8.360 nan 0.000 0.491 143 N N -0.188 118.614 118.700 0.169 0.000 2.254 143 N HA 0.029 4.768 4.740 -0.003 0.000 0.190 143 N C -0.367 175.236 175.510 0.154 0.000 1.107 143 N CA 0.429 53.573 53.050 0.156 0.000 0.869 143 N CB 1.351 39.911 38.487 0.121 0.000 0.983 143 N HN -0.086 nan 8.380 nan 0.000 0.487 144 T N 1.714 116.378 114.554 0.185 0.000 2.921 144 T HA 0.540 4.888 4.350 -0.003 0.000 0.297 144 T C -0.036 174.751 174.700 0.145 0.000 1.013 144 T CA -0.640 61.559 62.100 0.165 0.000 0.990 144 T CB 1.990 70.973 68.868 0.191 0.000 1.023 144 T HN 0.051 nan 8.240 nan 0.000 0.447 145 I N -0.256 120.365 120.570 0.085 0.000 2.797 145 I HA 0.957 5.125 4.170 -0.003 0.000 0.307 145 I C -1.117 174.951 176.117 -0.083 0.000 1.033 145 I CA -1.303 59.988 61.300 -0.016 0.000 1.071 145 I CB 1.887 39.884 38.000 -0.005 0.000 1.255 145 I HN 0.267 nan 8.210 nan 0.000 0.445 146 V N 4.743 124.441 119.914 -0.360 0.000 2.531 146 V HA 0.434 4.553 4.120 -0.003 0.000 0.301 146 V C -0.599 175.360 176.094 -0.226 0.000 1.034 146 V CA -0.474 61.592 62.300 -0.390 0.000 0.865 146 V CB 1.659 32.970 31.823 -0.854 0.000 0.995 146 V HN 0.460 nan 8.190 nan 0.000 0.424 147 L N 7.711 128.947 121.223 0.022 0.000 2.287 147 L HA 0.603 4.941 4.340 -0.003 0.000 0.287 147 L C -2.403 174.497 176.870 0.050 0.000 1.022 147 L CA -1.906 52.939 54.840 0.007 0.000 0.814 147 L CB 1.554 43.608 42.059 -0.008 0.000 1.217 147 L HN 0.406 nan 8.230 nan 0.000 0.420 148 P HA 0.301 nan 4.420 nan 0.000 0.275 148 P C -1.114 176.125 177.300 -0.102 0.000 1.227 148 P CA -0.310 62.686 63.100 -0.173 0.000 0.781 148 P CB 1.108 32.568 31.700 -0.401 0.000 0.906 149 V N 3.529 123.381 119.914 -0.103 0.000 2.577 149 V HA 0.340 4.458 4.120 -0.003 0.000 0.303 149 V C -0.420 175.620 176.094 -0.090 0.000 1.042 149 V CA -0.747 61.458 62.300 -0.158 0.000 0.872 149 V CB 1.822 33.231 31.823 -0.690 0.000 0.998 149 V HN 0.342 nan 8.190 nan 0.000 0.423 150 L N 7.147 128.280 121.223 -0.150 0.000 2.296 150 L HA 0.834 5.172 4.340 -0.003 0.000 0.286 150 L C -0.815 176.020 176.870 -0.057 0.000 1.023 150 L CA -0.076 54.509 54.840 -0.426 0.000 0.812 150 L CB 0.799 42.413 42.059 -0.742 0.000 1.223 150 L HN 0.740 nan 8.230 nan 0.000 0.421 151 Y N 2.231 122.387 120.300 -0.241 0.000 2.725 151 Y HA 0.727 5.276 4.550 -0.003 0.000 0.333 151 Y C -1.200 174.667 175.900 -0.056 0.000 1.242 151 Y CA -1.558 56.497 58.100 -0.075 0.000 1.059 151 Y CB 1.082 39.544 38.460 0.003 0.000 1.306 151 Y HN 0.474 nan 8.280 nan 0.000 0.454 152 R N 1.647 122.214 120.500 0.112 0.000 2.393 152 R HA 0.722 5.060 4.340 -0.003 0.000 0.310 152 R C -0.808 175.544 176.300 0.087 0.000 0.968 152 R CA -0.956 55.150 56.100 0.009 0.000 0.867 152 R CB 2.134 32.483 30.300 0.082 0.000 1.124 152 R HN 0.738 nan 8.270 nan 0.000 0.450 153 V N -0.911 118.970 119.914 -0.054 0.000 3.103 153 V HA 0.532 4.650 4.120 -0.003 0.000 0.318 153 V C -0.133 175.994 176.094 0.054 0.000 1.114 153 V CA -1.166 61.154 62.300 0.033 0.000 1.020 153 V CB 1.725 33.483 31.823 -0.108 0.000 1.085 153 V HN 0.658 nan 8.190 nan 0.000 0.446 154 K N 1.450 121.909 120.400 0.097 0.000 2.326 154 K HA 0.173 4.491 4.320 -0.003 0.000 0.275 154 K C -0.052 176.561 176.600 0.022 0.000 1.018 154 K CA -0.157 56.164 56.287 0.057 0.000 0.962 154 K CB 0.396 32.937 32.500 0.068 0.000 0.953 154 K HN 0.862 nan 8.250 nan 0.000 0.475 155 N N 3.755 122.460 118.700 0.008 0.000 2.605 155 N HA 0.068 4.806 4.740 -0.003 0.000 0.258 155 N C -0.883 174.626 175.510 -0.001 0.000 1.156 155 N CA -0.429 52.617 53.050 -0.007 0.000 1.008 155 N CB 0.132 38.612 38.487 -0.010 0.000 1.354 155 N HN 0.376 nan 8.380 nan 0.000 0.509 156 V N 0.519 120.433 119.914 0.001 0.000 3.096 156 V HA 0.718 4.837 4.120 -0.003 0.000 0.319 156 V C 0.954 177.046 176.094 -0.003 0.000 1.103 156 V CA -0.212 62.091 62.300 0.005 0.000 1.016 156 V CB 1.339 33.171 31.823 0.015 0.000 1.090 156 V HN 0.526 nan 8.190 nan 0.000 0.449 157 T N -2.538 112.016 114.554 0.000 0.000 3.105 157 T HA 0.170 4.518 4.350 -0.003 0.000 0.257 157 T C 0.937 175.637 174.700 0.001 0.000 0.949 157 T CA 0.759 62.857 62.100 -0.003 0.000 0.959 157 T CB -0.400 68.465 68.868 -0.004 0.000 1.205 157 T HN 1.301 nan 8.240 nan 0.000 0.496 158 T N 1.819 116.376 114.554 0.005 0.000 2.940 158 T HA 0.227 4.575 4.350 -0.003 0.000 0.309 158 T C 1.326 176.031 174.700 0.009 0.000 1.056 158 T CA 0.369 62.473 62.100 0.007 0.000 1.137 158 T CB 0.821 69.694 68.868 0.009 0.000 0.976 158 T HN 0.206 nan 8.240 nan 0.000 0.547 159 T N 2.742 117.302 114.554 0.010 0.000 2.737 159 T HA -0.139 4.210 4.350 -0.003 0.000 0.269 159 T C 1.696 176.406 174.700 0.017 0.000 1.040 159 T CA 1.899 64.006 62.100 0.012 0.000 1.142 159 T CB -0.363 68.513 68.868 0.013 0.000 0.861 159 T HN 0.781 nan 8.240 nan 0.000 0.456 160 E N 1.176 121.386 120.200 0.016 0.000 2.077 160 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 160 E C 2.118 178.731 176.600 0.023 0.000 0.989 160 E CA 1.124 57.536 56.400 0.019 0.000 0.800 160 E CB -0.240 29.470 29.700 0.017 0.000 0.746 160 E HN 0.420 nan 8.360 nan 0.000 0.452 161 D N -0.003 120.410 120.400 0.020 0.000 2.149 161 D HA -0.073 4.565 4.640 -0.003 0.000 0.201 161 D C 1.972 178.290 176.300 0.031 0.000 0.972 161 D CA 0.676 54.691 54.000 0.024 0.000 0.835 161 D CB -0.138 40.673 40.800 0.019 0.000 0.966 161 D HN 0.184 nan 8.370 nan 0.000 0.476 162 I N 0.981 121.565 120.570 0.024 0.000 2.179 162 I HA -0.268 3.901 4.170 -0.003 0.000 0.242 162 I C 2.262 178.404 176.117 0.041 0.000 1.088 162 I CA 1.238 62.553 61.300 0.025 0.000 1.357 162 I CB -0.086 37.919 38.000 0.009 0.000 1.051 162 I HN -0.078 nan 8.210 nan 0.000 0.409 163 K N 0.330 120.753 120.400 0.038 0.000 2.057 163 K HA -0.215 4.103 4.320 -0.003 0.000 0.207 163 K C 1.925 178.560 176.600 0.059 0.000 1.049 163 K CA 1.847 58.163 56.287 0.047 0.000 0.931 163 K CB -0.356 32.167 32.500 0.038 0.000 0.714 163 K HN 0.213 nan 8.250 nan 0.000 0.440 164 N N 1.275 120.005 118.700 0.050 0.000 2.166 164 N HA -0.214 4.524 4.740 -0.003 0.000 0.186 164 N C 1.758 177.313 175.510 0.075 0.000 1.019 164 N CA 1.488 54.568 53.050 0.051 0.000 0.856 164 N CB 0.020 38.529 38.487 0.036 0.000 0.993 164 N HN 0.108 nan 8.380 nan 0.000 0.426 165 E N 0.565 120.819 120.200 0.090 0.000 2.031 165 E HA -0.102 4.247 4.350 -0.003 0.000 0.193 165 E C 1.961 178.715 176.600 0.257 0.000 0.994 165 E CA 1.314 57.802 56.400 0.146 0.000 0.800 165 E CB -0.603 29.172 29.700 0.125 0.000 0.752 165 E HN 0.477 nan 8.360 nan 0.000 0.447 166 L N 0.130 121.473 121.223 0.200 0.000 2.079 166 L HA -0.170 4.168 4.340 -0.003 0.000 0.210 166 L C 2.506 179.534 176.870 0.262 0.000 1.081 166 L CA 1.201 56.187 54.840 0.243 0.000 0.752 166 L CB -0.685 41.460 42.059 0.144 0.000 0.896 166 L HN 0.236 nan 8.230 nan 0.000 0.433 167 A N -0.131 122.787 122.820 0.163 0.000 2.125 167 A HA -0.181 4.138 4.320 -0.003 0.000 0.219 167 A C 2.177 179.812 177.584 0.084 0.000 1.156 167 A CA 1.308 53.412 52.037 0.112 0.000 0.671 167 A CB -0.345 18.696 19.000 0.069 0.000 0.794 167 A HN 0.380 nan 8.150 nan 0.000 0.459 168 K N -0.402 120.053 120.400 0.092 0.000 2.432 168 K HA 0.001 4.319 4.320 -0.003 0.000 0.196 168 K C -0.265 176.205 176.600 -0.216 0.000 1.038 168 K CA 0.342 56.587 56.287 -0.070 0.000 0.986 168 K CB 0.004 32.422 32.500 -0.136 0.000 0.782 168 K HN 0.620 nan 8.250 nan 0.000 0.485 169 H N 1.190 120.255 119.070 -0.007 0.000 2.556 169 H HA 0.117 4.671 4.556 -0.003 0.000 0.310 169 H C -0.107 175.076 175.328 -0.241 0.000 1.057 169 H CA -0.115 55.870 56.048 -0.107 0.000 1.264 169 H CB 1.187 30.937 29.762 -0.020 0.000 1.404 169 H HN 0.034 nan 8.280 nan 0.000 0.462 170 T N 0.871 115.264 114.554 -0.268 0.000 2.824 170 T HA 0.504 4.852 4.350 -0.003 0.000 0.282 170 T C -0.506 173.999 174.700 -0.325 0.000 0.993 170 T CA -0.849 61.139 62.100 -0.186 0.000 0.967 170 T CB 0.744 69.580 68.868 -0.054 0.000 0.960 170 T HN 0.196 nan 8.240 nan 0.000 0.441 171 F N 1.594 121.606 119.950 0.104 0.000 2.366 171 F HA 0.445 4.970 4.527 -0.003 0.000 0.366 171 F C 0.563 176.487 175.800 0.208 0.000 1.096 171 F CA -0.759 57.310 58.000 0.115 0.000 1.060 171 F CB 1.622 40.626 39.000 0.007 0.000 1.282 171 F HN 0.546 nan 8.300 nan 0.000 0.450 172 T N 4.674 119.395 114.554 0.279 0.000 2.771 172 T HA 0.506 4.854 4.350 -0.003 0.000 0.281 172 T C -0.089 174.679 174.700 0.114 0.000 0.982 172 T CA -0.533 61.704 62.100 0.228 0.000 0.978 172 T CB 0.970 69.916 68.868 0.129 0.000 0.930 172 T HN 0.309 nan 8.240 nan 0.000 0.447 173 L N 3.682 124.901 121.223 -0.007 0.000 2.290 173 L HA 0.558 4.897 4.340 -0.003 0.000 0.284 173 L C -0.446 176.364 176.870 -0.099 0.000 1.078 173 L CA -0.740 53.992 54.840 -0.180 0.000 0.815 173 L CB 1.058 42.814 42.059 -0.506 0.000 1.162 173 L HN 0.338 nan 8.230 nan 0.000 0.435 174 V N 2.646 122.501 119.914 -0.099 0.000 2.487 174 V HA 0.245 4.363 4.120 -0.003 0.000 0.298 174 V C -0.398 175.517 176.094 -0.298 0.000 1.028 174 V CA -0.694 61.466 62.300 -0.234 0.000 0.860 174 V CB 1.960 33.579 31.823 -0.340 0.000 0.991 174 V HN 0.869 nan 8.190 nan 0.000 0.427 175 C N 6.498 125.614 119.300 -0.308 0.000 2.255 175 C HA 0.620 5.079 4.460 -0.003 0.000 0.326 175 C C -0.426 174.382 174.990 -0.305 0.000 1.258 175 C CA -0.660 58.237 59.018 -0.202 0.000 1.676 175 C CB -0.736 26.953 27.740 -0.084 0.000 2.314 175 C HN 0.761 nan 8.230 nan 0.000 0.509 176 Y N 4.832 125.195 120.300 0.106 0.000 2.504 176 Y HA 0.220 4.768 4.550 -0.002 0.000 0.351 176 Y C 1.984 177.922 175.900 0.063 0.000 0.988 176 Y CA -0.052 58.084 58.100 0.061 0.000 1.239 176 Y CB 0.840 39.319 38.460 0.031 0.000 1.128 176 Y HN 0.809 nan 8.280 nan 0.000 0.525 177 T N -2.841 111.795 114.554 0.137 0.000 3.055 177 T HA -0.104 4.244 4.350 -0.003 0.000 0.265 177 T C 1.107 175.864 174.700 0.094 0.000 1.111 177 T CA 0.959 63.117 62.100 0.098 0.000 1.118 177 T CB 0.034 68.937 68.868 0.059 0.000 0.909 177 T HN 0.399 nan 8.240 nan 0.000 0.501 178 D N 1.910 122.373 120.400 0.106 0.000 2.264 178 D HA -0.044 4.594 4.640 -0.003 0.000 0.208 178 D C 1.473 177.819 176.300 0.076 0.000 0.966 178 D CA 0.752 54.796 54.000 0.075 0.000 0.864 178 D CB -0.260 40.577 40.800 0.061 0.000 0.933 178 D HN 0.431 nan 8.370 nan 0.000 0.499 179 D N -0.188 120.280 120.400 0.113 0.000 2.347 179 D HA 0.030 4.668 4.640 -0.003 0.000 0.213 179 D C 0.619 176.978 176.300 0.098 0.000 0.985 179 D CA 0.086 54.151 54.000 0.109 0.000 0.879 179 D CB 0.410 41.306 40.800 0.160 0.000 0.919 179 D HN 0.286 nan 8.370 nan 0.000 0.526 180 I N 2.042 122.668 120.570 0.093 0.000 2.379 180 I HA 0.026 4.195 4.170 -0.003 0.000 0.290 180 I C 0.661 176.797 176.117 0.032 0.000 1.063 180 I CA -0.160 61.186 61.300 0.078 0.000 1.351 180 I CB 0.488 38.535 38.000 0.078 0.000 1.410 180 I HN -0.411 nan 8.210 nan 0.000 0.505 181 K N 4.064 124.480 120.400 0.026 0.000 2.139 181 K HA 0.351 4.670 4.320 -0.003 0.000 0.243 181 K C -0.144 176.443 176.600 -0.023 0.000 0.983 181 K CA -0.773 55.517 56.287 0.005 0.000 0.890 181 K CB 1.644 34.155 32.500 0.018 0.000 1.090 181 K HN 0.487 nan 8.250 nan 0.000 0.445 182 S N -0.108 115.576 115.700 -0.027 0.000 2.546 182 S HA 0.271 4.740 4.470 -0.003 0.000 0.290 182 S C 1.158 175.741 174.600 -0.028 0.000 1.290 182 S CA 1.409 59.585 58.200 -0.040 0.000 1.069 182 S CB -0.510 62.674 63.200 -0.027 0.000 0.846 182 S HN 0.776 nan 8.310 nan 0.000 0.495 183 G N 3.967 112.742 108.800 -0.042 0.000 2.268 183 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.240 183 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.240 183 G C -0.010 174.894 174.900 0.008 0.000 1.010 183 G CA 0.150 45.240 45.100 -0.016 0.000 0.618 183 G HN 0.847 nan 8.290 nan 0.000 0.516 184 D N 1.474 121.882 120.400 0.012 0.000 2.658 184 D HA 0.287 4.926 4.640 -0.003 0.000 0.230 184 D C 1.892 178.294 176.300 0.170 0.000 1.118 184 D CA 1.315 55.364 54.000 0.082 0.000 0.848 184 D CB 0.753 41.614 40.800 0.101 0.000 1.160 184 D HN 0.546 nan 8.370 nan 0.000 0.497 185 T N 1.050 115.701 114.554 0.161 0.000 3.069 185 T HA 0.252 4.600 4.350 -0.003 0.000 0.252 185 T C 1.033 175.811 174.700 0.130 0.000 1.053 185 T CA -0.238 61.968 62.100 0.176 0.000 0.964 185 T CB 0.064 68.993 68.868 0.102 0.000 1.005 185 T HN 0.293 nan 8.240 nan 0.000 0.532 186 I N 1.829 122.466 120.570 0.111 0.000 2.433 186 I HA 0.489 4.657 4.170 -0.003 0.000 0.292 186 I C -1.226 174.877 176.117 -0.025 0.000 1.001 186 I CA -1.457 59.851 61.300 0.013 0.000 1.119 186 I CB 2.347 40.359 38.000 0.019 0.000 1.289 186 I HN 0.039 nan 8.210 nan 0.000 0.438 187 L N 7.601 128.709 121.223 -0.191 0.000 2.262 187 L HA 0.410 4.748 4.340 -0.003 0.000 0.288 187 L C -0.298 176.492 176.870 -0.134 0.000 1.035 187 L CA -0.151 54.550 54.840 -0.231 0.000 0.820 187 L CB 0.681 42.435 42.059 -0.509 0.000 1.204 187 L HN 0.486 nan 8.230 nan 0.000 0.424 188 K N 6.148 126.511 120.400 -0.061 0.000 2.240 188 K HA 0.583 4.901 4.320 -0.003 0.000 0.271 188 K C -1.591 174.953 176.600 -0.092 0.000 1.018 188 K CA -0.510 55.725 56.287 -0.088 0.000 0.874 188 K CB 0.657 33.128 32.500 -0.048 0.000 1.098 188 K HN 0.709 nan 8.250 nan 0.000 0.458 189 L N 4.752 125.870 121.223 -0.175 0.000 2.365 189 L HA 0.410 4.748 4.340 -0.003 0.000 0.273 189 L C -1.038 175.696 176.870 -0.227 0.000 1.000 189 L CA -1.212 53.544 54.840 -0.139 0.000 0.819 189 L CB 1.366 43.330 42.059 -0.158 0.000 1.284 189 L HN 0.575 nan 8.230 nan 0.000 0.418 190 Y N 2.607 122.910 120.300 0.004 0.000 2.326 190 Y HA 0.329 4.877 4.550 -0.003 0.000 0.337 190 Y C 0.033 175.948 175.900 0.025 0.000 1.023 190 Y CA -0.454 57.689 58.100 0.071 0.000 1.143 190 Y CB 1.655 40.245 38.460 0.217 0.000 1.183 190 Y HN 0.354 nan 8.280 nan 0.000 0.485 191 L N 6.037 127.347 121.223 0.145 0.000 2.315 191 L HA 0.391 4.730 4.340 -0.003 0.000 0.283 191 L C -0.694 176.303 176.870 0.212 0.000 1.089 191 L CA -0.320 54.596 54.840 0.127 0.000 0.833 191 L CB -0.030 42.086 42.059 0.095 0.000 1.170 191 L HN 0.425 nan 8.230 nan 0.000 0.442 192 R N 5.359 125.975 120.500 0.195 0.000 2.215 192 R HA 0.263 4.601 4.340 -0.003 0.000 0.336 192 R C -1.362 175.059 176.300 0.202 0.000 0.996 192 R CA -0.504 55.708 56.100 0.186 0.000 0.847 192 R CB 0.794 31.179 30.300 0.141 0.000 1.127 192 R HN 0.562 nan 8.270 nan 0.000 0.465 193 Y N 2.749 123.058 120.300 0.015 0.000 2.356 193 Y HA 0.367 4.915 4.550 -0.003 0.000 0.334 193 Y C -0.577 175.235 175.900 -0.145 0.000 0.958 193 Y CA -1.345 56.688 58.100 -0.112 0.000 1.196 193 Y CB 0.910 39.353 38.460 -0.028 0.000 1.137 193 Y HN 0.401 nan 8.280 nan 0.000 0.485 194 K N 5.819 126.071 120.400 -0.247 0.000 2.323 194 K HA 0.679 4.998 4.320 -0.003 0.000 0.259 194 K C -1.879 174.445 176.600 -0.459 0.000 0.947 194 K CA -0.728 55.360 56.287 -0.331 0.000 0.819 194 K CB 1.264 33.666 32.500 -0.163 0.000 1.109 194 K HN 0.497 nan 8.250 nan 0.000 0.429 195 V N 3.769 123.374 119.914 -0.515 0.000 2.398 195 V HA 0.178 4.297 4.120 -0.003 0.000 0.286 195 V C 0.018 175.925 176.094 -0.312 0.000 1.026 195 V CA -0.706 61.294 62.300 -0.501 0.000 0.868 195 V CB 1.359 32.859 31.823 -0.539 0.000 0.982 195 V HN 0.838 nan 8.190 nan 0.000 0.443 196 E N 3.918 123.964 120.200 -0.257 0.000 1.852 196 E HA 0.246 4.594 4.350 -0.003 0.000 0.276 196 E C -0.914 175.608 176.600 -0.129 0.000 1.163 196 E CA 0.016 56.322 56.400 -0.158 0.000 1.117 196 E CB 0.100 29.733 29.700 -0.113 0.000 1.124 196 E HN 0.734 nan 8.360 nan 0.000 0.458 197 D N 1.416 121.741 120.400 -0.124 0.000 2.653 197 D HA 0.094 4.732 4.640 -0.003 0.000 0.258 197 D C -0.947 175.307 176.300 -0.077 0.000 1.252 197 D CA -0.526 53.421 54.000 -0.090 0.000 0.777 197 D CB 1.343 42.089 40.800 -0.091 0.000 1.339 197 D HN 0.167 nan 8.370 nan 0.000 0.422 198 E N 1.014 121.182 120.200 -0.054 0.000 2.404 198 E HA 0.147 4.496 4.350 -0.003 0.000 0.261 198 E C -1.609 174.962 176.600 -0.047 0.000 1.074 198 E CA -1.174 55.199 56.400 -0.045 0.000 0.917 198 E CB 0.580 30.261 29.700 -0.032 0.000 0.965 198 E HN 0.198 nan 8.360 nan 0.000 0.433 199 P HA -0.231 nan 4.420 nan 0.000 0.215 199 P C 1.138 178.421 177.300 -0.029 0.000 1.157 199 P CA 2.172 65.248 63.100 -0.040 0.000 0.874 199 P CB 0.100 31.780 31.700 -0.032 0.000 0.790 200 A N -0.187 122.620 122.820 -0.021 0.000 1.908 200 A HA -0.149 4.170 4.320 -0.003 0.000 0.218 200 A C 2.343 179.921 177.584 -0.010 0.000 1.181 200 A CA 2.295 54.325 52.037 -0.013 0.000 0.627 200 A CB -1.626 17.368 19.000 -0.010 0.000 0.818 200 A HN 0.213 nan 8.150 nan 0.000 0.445 201 A N -0.265 122.546 122.820 -0.015 0.000 1.969 201 A HA -0.014 4.305 4.320 -0.003 0.000 0.218 201 A C 2.094 179.672 177.584 -0.009 0.000 1.169 201 A CA 1.352 53.383 52.037 -0.010 0.000 0.635 201 A CB -0.560 18.432 19.000 -0.014 0.000 0.810 201 A HN 0.506 nan 8.150 nan 0.000 0.445 202 I N -0.200 120.353 120.570 -0.028 0.000 2.179 202 I HA -0.288 3.881 4.170 -0.003 0.000 0.242 202 I C 2.964 179.081 176.117 0.000 0.000 1.088 202 I CA 1.136 62.417 61.300 -0.033 0.000 1.357 202 I CB -0.369 37.584 38.000 -0.078 0.000 1.051 202 I HN 0.351 nan 8.210 nan 0.000 0.409 203 A N 0.150 122.969 122.820 -0.002 0.000 1.972 203 A HA -0.215 4.103 4.320 -0.003 0.000 0.219 203 A C 2.179 179.778 177.584 0.025 0.000 1.169 203 A CA 1.592 53.637 52.037 0.013 0.000 0.635 203 A CB -0.534 18.470 19.000 0.007 0.000 0.810 203 A HN 0.455 nan 8.150 nan 0.000 0.446 204 E N -0.415 119.797 120.200 0.020 0.000 2.358 204 E HA -0.031 4.317 4.350 -0.003 0.000 0.195 204 E C 0.268 176.887 176.600 0.033 0.000 1.010 204 E CA -0.215 56.199 56.400 0.023 0.000 0.856 204 E CB 0.032 29.741 29.700 0.016 0.000 0.795 204 E HN 0.496 nan 8.360 nan 0.000 0.504 205 R N 0.081 120.609 120.500 0.047 0.000 2.522 205 R HA 0.100 4.438 4.340 -0.003 0.000 0.284 205 R C 0.309 176.641 176.300 0.053 0.000 1.032 205 R CA 0.342 56.479 56.100 0.062 0.000 1.049 205 R CB 0.663 31.031 30.300 0.113 0.000 0.956 205 R HN 0.029 nan 8.270 nan 0.000 0.422 206 A N 2.199 125.036 122.820 0.028 0.000 2.704 206 A HA 0.114 4.432 4.320 -0.003 0.000 0.260 206 A C -0.061 177.510 177.584 -0.022 0.000 1.144 206 A CA -0.313 51.732 52.037 0.012 0.000 0.985 206 A CB 0.781 19.790 19.000 0.014 0.000 1.256 206 A HN 0.562 nan 8.150 nan 0.000 0.598 207 T N 1.975 116.504 114.554 -0.041 0.000 2.727 207 T HA 0.322 4.670 4.350 -0.003 0.000 0.298 207 T C 0.160 174.769 174.700 -0.152 0.000 0.942 207 T CA -0.155 61.895 62.100 -0.084 0.000 0.997 207 T CB 0.370 69.191 68.868 -0.079 0.000 0.917 207 T HN 0.359 nan 8.240 nan 0.000 0.487 208 R N 2.196 122.596 120.500 -0.166 0.000 2.442 208 R HA 0.475 4.813 4.340 -0.003 0.000 0.291 208 R C 0.532 176.634 176.300 -0.331 0.000 1.069 208 R CA -0.063 55.891 56.100 -0.243 0.000 1.022 208 R CB 0.640 30.816 30.300 -0.207 0.000 0.976 208 R HN 0.528 nan 8.270 nan 0.000 0.443 209 T N 0.412 114.666 114.554 -0.499 0.000 2.787 209 T HA 0.540 4.889 4.350 -0.003 0.000 0.297 209 T C -1.382 172.923 174.700 -0.659 0.000 1.221 209 T CA -0.626 61.148 62.100 -0.542 0.000 1.006 209 T CB 1.430 69.962 68.868 -0.560 0.000 1.328 209 T HN 0.635 nan 8.240 nan 0.000 0.509 210 S N 0.612 116.002 115.700 -0.517 0.000 2.588 210 S HA 0.925 5.393 4.470 -0.003 0.000 0.275 210 S C -0.855 173.577 174.600 -0.280 0.000 1.130 210 S CA -0.463 57.472 58.200 -0.442 0.000 0.855 210 S CB 1.666 64.513 63.200 -0.589 0.000 1.116 210 S HN 1.306 nan 8.310 nan 0.000 0.472 211 S N 0.132 115.694 115.700 -0.230 0.000 2.752 211 S HA 0.822 5.291 4.470 -0.003 0.000 0.284 211 S C -1.760 172.587 174.600 -0.422 0.000 1.189 211 S CA -0.938 57.099 58.200 -0.271 0.000 0.835 211 S CB 0.351 63.498 63.200 -0.088 0.000 1.192 211 S HN 0.611 nan 8.310 nan 0.000 0.506 212 F N 0.954 120.825 119.950 -0.130 0.000 2.495 212 F HA 0.660 5.185 4.527 -0.003 0.000 0.327 212 F C 0.257 175.969 175.800 -0.147 0.000 1.103 212 F CA -0.572 57.371 58.000 -0.095 0.000 0.949 212 F CB 1.923 40.915 39.000 -0.012 0.000 1.142 212 F HN 0.259 nan 8.300 nan 0.000 0.457 213 K N 2.459 122.864 120.400 0.009 0.000 2.376 213 K HA 0.751 5.069 4.320 -0.003 0.000 0.257 213 K C -0.942 175.531 176.600 -0.211 0.000 0.939 213 K CA -0.617 55.574 56.287 -0.160 0.000 0.809 213 K CB 2.062 34.435 32.500 -0.212 0.000 1.121 213 K HN 0.654 nan 8.250 nan 0.000 0.425 214 A N 3.403 126.018 122.820 -0.341 0.000 2.317 214 A HA 0.703 5.021 4.320 -0.003 0.000 0.327 214 A C -1.373 175.929 177.584 -0.470 0.000 1.178 214 A CA -0.568 51.295 52.037 -0.289 0.000 0.817 214 A CB 0.426 19.289 19.000 -0.228 0.000 1.189 214 A HN 0.602 nan 8.150 nan 0.000 0.489 215 Y N 0.871 121.133 120.300 -0.063 0.000 2.331 215 Y HA 0.344 4.893 4.550 -0.002 0.000 0.334 215 Y C 0.413 176.303 175.900 -0.017 0.000 0.960 215 Y CA -0.604 57.477 58.100 -0.033 0.000 1.130 215 Y CB 1.682 40.121 38.460 -0.036 0.000 1.164 215 Y HN 0.652 nan 8.280 nan 0.000 0.458 216 E N 4.915 125.177 120.200 0.105 0.000 2.180 216 E HA 0.161 4.510 4.350 -0.003 0.000 0.283 216 E C 0.180 176.836 176.600 0.094 0.000 1.061 216 E CA 0.050 56.502 56.400 0.086 0.000 0.861 216 E CB 0.658 30.391 29.700 0.055 0.000 1.056 216 E HN 0.846 nan 8.360 nan 0.000 0.407 217 I N 1.272 121.889 120.570 0.080 0.000 3.936 217 I HA 0.115 4.283 4.170 -0.003 0.000 0.330 217 I C 1.330 177.462 176.117 0.025 0.000 1.509 217 I CA -0.279 61.046 61.300 0.042 0.000 1.126 217 I CB 0.314 38.319 38.000 0.007 0.000 1.115 217 I HN 0.190 nan 8.210 nan 0.000 0.424 218 S N 0.877 116.605 115.700 0.046 0.000 2.368 218 S HA -0.216 4.252 4.470 -0.003 0.000 0.225 218 S C 1.825 176.445 174.600 0.033 0.000 1.030 218 S CA 1.283 59.510 58.200 0.044 0.000 0.999 218 S CB -0.617 62.616 63.200 0.055 0.000 0.844 218 S HN 0.677 nan 8.310 nan 0.000 0.459 219 Q N 0.644 120.463 119.800 0.031 0.000 2.119 219 Q HA 0.069 4.408 4.340 -0.003 0.000 0.201 219 Q C 2.244 178.257 176.000 0.022 0.000 0.972 219 Q CA 1.405 57.224 55.803 0.026 0.000 0.847 219 Q CB -0.422 28.331 28.738 0.024 0.000 0.903 219 Q HN 0.605 nan 8.270 nan 0.000 0.433 220 I N 0.526 121.103 120.570 0.011 0.000 2.202 220 I HA -0.285 3.883 4.170 -0.003 0.000 0.242 220 I C 2.126 178.256 176.117 0.022 0.000 1.091 220 I CA 1.026 62.327 61.300 0.002 0.000 1.368 220 I CB -0.151 37.830 38.000 -0.033 0.000 1.058 220 I HN 0.178 nan 8.210 nan 0.000 0.410 221 L N -0.000 121.218 121.223 -0.009 0.000 2.079 221 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 221 L C 2.769 179.700 176.870 0.101 0.000 1.081 221 L CA 1.027 55.871 54.840 0.006 0.000 0.752 221 L CB -0.604 41.415 42.059 -0.067 0.000 0.896 221 L HN 0.216 nan 8.230 nan 0.000 0.433 222 R N 0.020 120.559 120.500 0.064 0.000 2.073 222 R HA -0.124 4.214 4.340 -0.003 0.000 0.234 222 R C 2.138 178.469 176.300 0.053 0.000 1.134 222 R CA 1.139 57.272 56.100 0.056 0.000 0.952 222 R CB -0.663 29.660 30.300 0.038 0.000 0.850 222 R HN 0.369 nan 8.270 nan 0.000 0.433 223 E N -0.125 120.107 120.200 0.054 0.000 2.106 223 E HA -0.184 4.165 4.350 -0.003 0.000 0.192 223 E C 1.852 178.484 176.600 0.052 0.000 0.984 223 E CA 0.821 57.247 56.400 0.043 0.000 0.806 223 E CB -0.359 29.364 29.700 0.039 0.000 0.750 223 E HN 0.380 nan 8.360 nan 0.000 0.458 224 Y N 1.842 122.126 120.300 -0.027 0.000 2.128 224 Y HA -0.236 4.312 4.550 -0.003 0.000 0.284 224 Y C 2.385 178.272 175.900 -0.022 0.000 1.154 224 Y CA 2.164 60.246 58.100 -0.030 0.000 1.149 224 Y CB -0.546 37.879 38.460 -0.059 0.000 0.976 224 Y HN -0.085 nan 8.280 nan 0.000 0.505 225 T N 1.488 115.981 114.554 -0.102 0.000 2.746 225 T HA -0.174 4.174 4.350 -0.003 0.000 0.267 225 T C 1.971 176.570 174.700 -0.170 0.000 1.039 225 T CA 1.838 63.836 62.100 -0.170 0.000 1.142 225 T CB -0.467 68.408 68.868 0.012 0.000 0.866 225 T HN 0.341 nan 8.240 nan 0.000 0.444 226 L N 0.307 121.474 121.223 -0.093 0.000 2.093 226 L HA -0.056 4.283 4.340 -0.003 0.000 0.208 226 L C 2.703 179.518 176.870 -0.091 0.000 1.085 226 L CA 1.037 55.836 54.840 -0.069 0.000 0.755 226 L CB -0.371 41.670 42.059 -0.030 0.000 0.904 226 L HN 0.121 nan 8.230 nan 0.000 0.435 227 K N -0.130 120.202 120.400 -0.114 0.000 2.116 227 K HA -0.030 4.288 4.320 -0.003 0.000 0.203 227 K C 2.259 178.767 176.600 -0.153 0.000 1.052 227 K CA 1.550 57.776 56.287 -0.101 0.000 0.952 227 K CB -0.222 32.241 32.500 -0.062 0.000 0.729 227 K HN 0.359 nan 8.250 nan 0.000 0.446 228 S N -0.710 114.812 115.700 -0.297 0.000 2.486 228 S HA 0.102 4.570 4.470 -0.003 0.000 0.220 228 S C 1.570 176.035 174.600 -0.225 0.000 1.011 228 S CA 0.775 58.783 58.200 -0.320 0.000 0.921 228 S CB 0.127 62.925 63.200 -0.670 0.000 0.785 228 S HN 0.387 nan 8.310 nan 0.000 0.517 229 G N 0.789 109.466 108.800 -0.205 0.000 2.189 229 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.267 229 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.267 229 G C -0.069 174.765 174.900 -0.110 0.000 0.975 229 G CA 0.375 45.401 45.100 -0.124 0.000 0.644 229 G HN 0.574 nan 8.290 nan 0.000 0.537 230 Q N 0.040 119.735 119.800 -0.176 0.000 2.230 230 Q HA 0.450 4.788 4.340 -0.003 0.000 0.248 230 Q C 1.849 177.857 176.000 0.013 0.000 0.915 230 Q CA 0.359 56.127 55.803 -0.059 0.000 0.900 230 Q CB 1.312 30.046 28.738 -0.008 0.000 1.229 230 Q HN 0.479 nan 8.270 nan 0.000 0.439 231 T N -0.765 113.831 114.554 0.071 0.000 2.867 231 T HA -0.110 4.238 4.350 -0.003 0.000 0.268 231 T C 0.383 175.187 174.700 0.172 0.000 1.057 231 T CA 1.053 63.212 62.100 0.099 0.000 1.136 231 T CB 0.059 68.978 68.868 0.085 0.000 0.874 231 T HN 0.638 nan 8.240 nan 0.000 0.466 232 K N 0.167 120.707 120.400 0.233 0.000 2.587 232 K HA 0.553 4.871 4.320 -0.003 0.000 0.276 232 K C -3.530 173.219 176.600 0.248 0.000 0.956 232 K CA -2.248 54.187 56.287 0.247 0.000 0.857 232 K CB 1.188 33.868 32.500 0.299 0.000 1.431 232 K HN -0.160 nan 8.250 nan 0.000 0.420 233 P HA 0.052 nan 4.420 nan 0.000 0.274 233 P C 0.090 177.426 177.300 0.060 0.000 1.231 233 P CA -0.316 62.714 63.100 -0.117 0.000 0.790 233 P CB 1.376 32.719 31.700 -0.595 0.000 0.951 234 A N 2.356 125.221 122.820 0.075 0.000 1.968 234 A HA -0.060 4.259 4.320 -0.003 0.000 0.217 234 A C 1.042 178.676 177.584 0.082 0.000 1.169 234 A CA 1.460 53.550 52.037 0.089 0.000 0.638 234 A CB -0.461 18.579 19.000 0.068 0.000 0.812 234 A HN 0.641 nan 8.150 nan 0.000 0.446 235 K N -0.950 119.467 120.400 0.029 0.000 2.546 235 K HA 0.614 4.933 4.320 -0.003 0.000 0.264 235 K C -1.984 174.583 176.600 -0.054 0.000 0.937 235 K CA -0.671 55.629 56.287 0.022 0.000 0.833 235 K CB 1.327 33.839 32.500 0.020 0.000 1.378 235 K HN 0.145 nan 8.250 nan 0.000 0.432 236 I N 2.872 123.419 120.570 -0.038 0.000 2.404 236 I HA 0.289 4.457 4.170 -0.003 0.000 0.293 236 I C -0.220 175.865 176.117 -0.053 0.000 0.992 236 I CA -0.802 60.443 61.300 -0.092 0.000 1.149 236 I CB 2.041 39.980 38.000 -0.101 0.000 1.315 236 I HN 0.685 nan 8.210 nan 0.000 0.446 237 T N 4.403 118.911 114.554 -0.076 0.000 2.823 237 T HA 0.640 4.988 4.350 -0.003 0.000 0.279 237 T C -0.499 174.144 174.700 -0.096 0.000 0.998 237 T CA -0.739 61.326 62.100 -0.060 0.000 0.994 237 T CB 1.726 70.556 68.868 -0.063 0.000 0.960 237 T HN 0.198 nan 8.240 nan 0.000 0.448 238 I N 3.581 124.124 120.570 -0.045 0.000 2.355 238 I HA 0.341 4.509 4.170 -0.003 0.000 0.288 238 I C -0.301 175.805 176.117 -0.019 0.000 0.999 238 I CA -1.168 60.097 61.300 -0.059 0.000 1.163 238 I CB 1.428 39.416 38.000 -0.020 0.000 1.316 238 I HN 0.537 nan 8.210 nan 0.000 0.454 239 V N 5.882 125.707 119.914 -0.150 0.000 2.350 239 V HA 0.719 4.837 4.120 -0.003 0.000 0.276 239 V C 0.498 176.628 176.094 0.060 0.000 1.028 239 V CA -0.489 61.741 62.300 -0.116 0.000 0.860 239 V CB 1.206 32.764 31.823 -0.441 0.000 0.990 239 V HN 0.864 nan 8.190 nan 0.000 0.453 240 A N 4.585 127.496 122.820 0.151 0.000 2.365 240 A HA 0.746 5.064 4.320 -0.003 0.000 0.318 240 A C -0.562 177.135 177.584 0.189 0.000 1.091 240 A CA -0.747 51.407 52.037 0.196 0.000 0.763 240 A CB 1.384 20.529 19.000 0.242 0.000 1.248 240 A HN 0.753 nan 8.150 nan 0.000 0.442 241 Q N 1.351 121.267 119.800 0.193 0.000 2.331 241 Q HA 0.416 4.754 4.340 -0.003 0.000 0.257 241 Q C -0.472 175.636 176.000 0.181 0.000 0.957 241 Q CA -0.316 55.589 55.803 0.169 0.000 0.923 241 Q CB 1.378 30.210 28.738 0.157 0.000 1.212 241 Q HN 0.806 nan 8.270 nan 0.000 0.443 242 Q N 1.785 121.678 119.800 0.155 0.000 2.484 242 Q HA 0.614 4.953 4.340 -0.003 0.000 0.285 242 Q C -1.203 174.865 176.000 0.114 0.000 1.097 242 Q CA -1.114 54.779 55.803 0.149 0.000 0.802 242 Q CB 2.023 30.856 28.738 0.158 0.000 1.444 242 Q HN 0.332 nan 8.270 nan 0.000 0.429 243 N N 0.368 119.125 118.700 0.095 0.000 2.542 243 N HA 0.041 4.779 4.740 -0.003 0.000 0.288 243 N C -0.600 174.901 175.510 -0.014 0.000 1.115 243 N CA -0.194 52.899 53.050 0.071 0.000 0.924 243 N CB 2.157 40.710 38.487 0.111 0.000 1.526 243 N HN 0.951 nan 8.380 nan 0.000 0.515 244 E N 2.318 122.413 120.200 -0.176 0.000 2.204 244 E HA -0.118 4.230 4.350 -0.003 0.000 0.194 244 E C 0.096 176.419 176.600 -0.462 0.000 0.989 244 E CA 1.358 57.503 56.400 -0.425 0.000 0.824 244 E CB 0.278 29.501 29.700 -0.794 0.000 0.756 244 E HN 0.647 nan 8.360 nan 0.000 0.477 245 Y N -0.361 119.961 120.300 0.036 0.000 2.558 245 Y HA 0.167 4.716 4.550 -0.003 0.000 0.273 245 Y C 0.599 176.515 175.900 0.026 0.000 1.100 245 Y CA 0.125 58.240 58.100 0.025 0.000 1.276 245 Y CB 0.372 38.845 38.460 0.022 0.000 1.196 245 Y HN 0.083 nan 8.280 nan 0.000 0.527 246 N N -2.122 116.684 118.700 0.177 0.000 2.934 246 N HA 0.201 4.939 4.740 -0.003 0.000 0.253 246 N C -1.025 174.548 175.510 0.105 0.000 1.466 246 N CA -0.786 52.336 53.050 0.121 0.000 0.858 246 N CB 0.428 38.981 38.487 0.110 0.000 1.459 246 N HN -0.228 nan 8.380 nan 0.000 0.532 247 N N -1.258 117.495 118.700 0.089 0.000 2.279 247 N HA 0.197 4.935 4.740 -0.003 0.000 0.226 247 N C -1.254 174.297 175.510 0.068 0.000 1.126 247 N CA -0.106 53.000 53.050 0.093 0.000 0.846 247 N CB 0.131 38.674 38.487 0.094 0.000 1.050 247 N HN 0.376 nan 8.380 nan 0.000 0.502 248 K N 0.714 121.153 120.400 0.065 0.000 2.264 248 K HA 0.114 4.432 4.320 -0.003 0.000 0.277 248 K C 0.668 177.299 176.600 0.052 0.000 1.067 248 K CA -0.445 55.870 56.287 0.046 0.000 0.900 248 K CB 1.789 34.313 32.500 0.041 0.000 1.124 248 K HN 0.008 nan 8.250 nan 0.000 0.469 249 L N 2.550 123.795 121.223 0.036 0.000 2.012 249 L HA -0.159 4.179 4.340 -0.003 0.000 0.210 249 L C 1.105 178.000 176.870 0.041 0.000 1.073 249 L CA 1.966 56.831 54.840 0.041 0.000 0.748 249 L CB 0.018 42.088 42.059 0.018 0.000 0.891 249 L HN 0.586 nan 8.230 nan 0.000 0.431 250 E N 0.358 120.575 120.200 0.028 0.000 2.296 250 E HA 0.039 4.388 4.350 -0.003 0.000 0.196 250 E C -0.384 176.234 176.600 0.030 0.000 1.143 250 E CA 0.022 56.438 56.400 0.025 0.000 1.145 250 E CB -0.609 29.099 29.700 0.014 0.000 1.215 250 E HN 0.548 nan 8.360 nan 0.000 0.447 251 D N -0.328 120.097 120.400 0.042 0.000 2.253 251 D HA 0.043 4.681 4.640 -0.003 0.000 0.249 251 D C 1.405 177.736 176.300 0.050 0.000 1.049 251 D CA -0.149 53.878 54.000 0.045 0.000 0.929 251 D CB 1.158 41.995 40.800 0.061 0.000 1.176 251 D HN -0.076 nan 8.370 nan 0.000 0.437 252 T N -1.060 113.520 114.554 0.043 0.000 3.051 252 T HA -0.070 4.278 4.350 -0.003 0.000 0.269 252 T C 1.510 176.249 174.700 0.065 0.000 1.127 252 T CA 0.534 62.660 62.100 0.043 0.000 1.107 252 T CB -0.105 68.779 68.868 0.026 0.000 0.898 252 T HN 0.165 nan 8.240 nan 0.000 0.517 253 S N 1.051 116.807 115.700 0.093 0.000 2.603 253 S HA 0.109 4.577 4.470 -0.003 0.000 0.220 253 S C 0.698 175.380 174.600 0.138 0.000 0.967 253 S CA -0.051 58.241 58.200 0.153 0.000 0.920 253 S CB -0.157 63.206 63.200 0.272 0.000 0.773 253 S HN 0.584 nan 8.310 nan 0.000 0.529 254 T N 3.814 118.431 114.554 0.105 0.000 2.794 254 T HA 0.499 4.847 4.350 -0.003 0.000 0.296 254 T C 0.096 174.848 174.700 0.085 0.000 0.949 254 T CA -0.176 61.983 62.100 0.097 0.000 1.101 254 T CB 0.199 69.120 68.868 0.089 0.000 0.905 254 T HN 0.351 nan 8.240 nan 0.000 0.516 255 I N -0.167 120.454 120.570 0.085 0.000 2.892 255 I HA 0.725 4.894 4.170 -0.003 0.000 0.306 255 I C -0.402 175.761 176.117 0.078 0.000 1.078 255 I CA -1.356 59.987 61.300 0.071 0.000 1.032 255 I CB 2.232 40.267 38.000 0.058 0.000 1.229 255 I HN 0.383 nan 8.210 nan 0.000 0.435 256 E N 3.147 123.387 120.200 0.067 0.000 2.197 256 E HA 0.407 4.755 4.350 -0.003 0.000 0.281 256 E C -1.092 175.529 176.600 0.035 0.000 0.995 256 E CA -0.722 55.721 56.400 0.073 0.000 0.808 256 E CB 1.300 31.047 29.700 0.079 0.000 1.093 256 E HN 0.607 nan 8.360 nan 0.000 0.394 257 K N 3.158 123.577 120.400 0.032 0.000 2.427 257 K HA 0.393 4.712 4.320 -0.003 0.000 0.252 257 K C -1.776 174.773 176.600 -0.086 0.000 0.931 257 K CA -0.802 55.441 56.287 -0.074 0.000 0.793 257 K CB 1.762 34.183 32.500 -0.132 0.000 1.211 257 K HN 0.322 nan 8.250 nan 0.000 0.426 258 V N 4.815 124.628 119.914 -0.168 0.000 2.394 258 V HA 0.390 4.508 4.120 -0.003 0.000 0.282 258 V C -1.065 174.903 176.094 -0.209 0.000 1.031 258 V CA -0.546 61.688 62.300 -0.110 0.000 0.881 258 V CB 0.760 32.536 31.823 -0.079 0.000 0.982 258 V HN 0.647 nan 8.190 nan 0.000 0.451 259 Y N 2.317 122.597 120.300 -0.033 0.000 2.409 259 Y HA 0.537 5.085 4.550 -0.003 0.000 0.339 259 Y C 0.470 176.356 175.900 -0.024 0.000 1.033 259 Y CA -0.758 57.331 58.100 -0.018 0.000 1.094 259 Y CB 1.693 40.145 38.460 -0.013 0.000 1.210 259 Y HN 0.586 nan 8.280 nan 0.000 0.456 260 E N 3.674 123.948 120.200 0.123 0.000 2.183 260 E HA 0.576 4.924 4.350 -0.003 0.000 0.271 260 E C -1.240 175.410 176.600 0.084 0.000 0.919 260 E CA -0.653 55.789 56.400 0.070 0.000 0.781 260 E CB 2.229 31.953 29.700 0.039 0.000 1.140 260 E HN 0.470 nan 8.360 nan 0.000 0.402 261 I N 1.987 122.596 120.570 0.066 0.000 2.410 261 I HA 0.170 4.339 4.170 -0.003 0.000 0.286 261 I C -0.053 176.114 176.117 0.084 0.000 1.009 261 I CA -0.626 60.723 61.300 0.083 0.000 1.111 261 I CB 1.646 39.695 38.000 0.081 0.000 1.262 261 I HN 0.472 nan 8.210 nan 0.000 0.443 262 E N 5.373 125.621 120.200 0.081 0.000 2.351 262 E HA 0.001 4.349 4.350 -0.003 0.000 0.266 262 E C -1.378 175.281 176.600 0.098 0.000 1.031 262 E CA -0.188 56.257 56.400 0.075 0.000 0.911 262 E CB 0.617 30.345 29.700 0.047 0.000 0.986 262 E HN 0.414 nan 8.360 nan 0.000 0.446 263 Y N 5.593 125.888 120.300 -0.008 0.000 2.350 263 Y HA 0.250 4.798 4.550 -0.003 0.000 0.340 263 Y C -0.829 175.068 175.900 -0.004 0.000 1.006 263 Y CA -0.527 57.564 58.100 -0.014 0.000 1.166 263 Y CB 0.499 38.932 38.460 -0.044 0.000 1.168 263 Y HN 0.279 nan 8.280 nan 0.000 0.502 264 K N 4.277 124.331 120.400 -0.578 0.000 2.259 264 K HA 0.510 4.829 4.320 -0.003 0.000 0.249 264 K C -0.607 175.650 176.600 -0.572 0.000 0.942 264 K CA -0.634 55.407 56.287 -0.411 0.000 0.816 264 K CB 1.803 34.172 32.500 -0.217 0.000 1.155 264 K HN 0.778 nan 8.250 nan 0.000 0.428 265 T N -3.025 111.346 114.554 -0.306 0.000 2.906 265 T HA 0.530 4.878 4.350 -0.003 0.000 0.295 265 T C 1.031 175.665 174.700 -0.109 0.000 1.075 265 T CA -0.517 61.462 62.100 -0.202 0.000 1.005 265 T CB 1.857 70.667 68.868 -0.096 0.000 1.136 265 T HN 0.363 nan 8.240 nan 0.000 0.498 266 A N 0.866 123.638 122.820 -0.079 0.000 1.978 266 A HA 0.073 4.392 4.320 -0.003 0.000 0.220 266 A C 1.005 178.569 177.584 -0.033 0.000 1.170 266 A CA 1.183 53.189 52.037 -0.053 0.000 0.636 266 A CB -0.865 18.110 19.000 -0.042 0.000 0.810 266 A HN 0.879 nan 8.150 nan 0.000 0.448 267 E N 0.000 120.188 120.200 -0.021 0.000 2.725 267 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 267 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 267 E CB 0.000 29.707 29.700 0.012 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440