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 2g99_1_A DATA FIRST_RESID 30 DATA SEQUENCE PVKPNYALKF TLAGHTKAVS SVKFSPNGEW LASSSADKLI KIWGAYDGKF DATA SEQUENCE EKTISGHKLG ISDVAWSSDS NLLVSASDDK TLKIWDVSSG KCLKTLKGHS DATA SEQUENCE NYVFCCNFNP QSNLIVSGSF DESVRIWDVK TGKCLKTLPA HSDPVSAVHF DATA SEQUENCE NRDGSLIVSS SYDGLCRIWD TASGQCLKTL IDDDNPPVSF VKFSPNGKYI DATA SEQUENCE LAATLDNTLK LWDYSKGKCL KTYTGHKNEK YCIFANFSVT GGKWIVSGSE DATA SEQUENCE DNLVYIWNLQ TKEIVQKLQG HTDVVISTAC HPTENIIASA ALENDKTIKL DATA SEQUENCE WKSD 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 30 P HA 0.000 nan 4.420 nan 0.000 0.216 30 P C 0.000 177.456 177.300 0.260 0.000 1.155 30 P CA 0.000 63.198 63.100 0.163 0.000 0.800 30 P CB 0.000 31.813 31.700 0.189 0.000 0.726 31 V N 1.355 121.390 119.914 0.200 0.000 2.343 31 V HA -0.102 4.016 4.120 -0.003 0.000 0.247 31 V C 0.924 177.214 176.094 0.326 0.000 1.051 31 V CA 1.636 64.076 62.300 0.233 0.000 1.036 31 V CB -0.502 31.399 31.823 0.130 0.000 0.654 31 V HN 0.524 nan 8.190 nan 0.000 0.451 32 K N 0.123 120.628 120.400 0.175 0.000 2.468 32 K HA 0.431 4.749 4.320 -0.003 0.000 0.252 32 K C -2.737 173.807 176.600 -0.093 0.000 0.932 32 K CA -1.655 54.605 56.287 -0.046 0.000 0.794 32 K CB 2.628 35.077 32.500 -0.085 0.000 1.241 32 K HN 0.035 nan 8.250 nan 0.000 0.428 33 P HA 0.165 nan 4.420 nan 0.000 0.276 33 P C -1.093 176.118 177.300 -0.148 0.000 1.261 33 P CA -0.543 62.449 63.100 -0.179 0.000 0.800 33 P CB 0.472 32.017 31.700 -0.259 0.000 1.066 34 N N -1.233 117.381 118.700 -0.144 0.000 2.687 34 N HA 0.170 4.908 4.740 -0.003 0.000 0.275 34 N C -1.199 174.254 175.510 -0.095 0.000 1.789 34 N CA -0.643 52.348 53.050 -0.098 0.000 0.806 34 N CB -0.725 37.713 38.487 -0.081 0.000 1.256 34 N HN 0.156 nan 8.380 nan 0.000 0.500 35 Y N 1.155 121.413 120.300 -0.070 0.000 2.511 35 Y HA 0.433 4.981 4.550 -0.003 0.000 0.332 35 Y C 0.825 176.787 175.900 0.103 0.000 1.177 35 Y CA -0.037 58.074 58.100 0.018 0.000 1.422 35 Y CB 0.812 39.250 38.460 -0.038 0.000 1.271 35 Y HN 0.542 nan 8.280 nan 0.000 0.550 36 A N 4.335 127.336 122.820 0.302 0.000 2.435 36 A HA 0.530 4.848 4.320 -0.003 0.000 0.304 36 A C -1.297 176.445 177.584 0.264 0.000 1.064 36 A CA -0.910 51.283 52.037 0.261 0.000 0.727 36 A CB 1.302 20.346 19.000 0.073 0.000 1.284 36 A HN 0.683 nan 8.150 nan 0.000 0.415 37 L N 1.572 122.843 121.223 0.080 0.000 2.490 37 L HA 0.229 4.567 4.340 -0.003 0.000 0.274 37 L C 0.141 176.798 176.870 -0.356 0.000 1.201 37 L CA 0.682 55.254 54.840 -0.448 0.000 0.869 37 L CB 0.706 42.361 42.059 -0.674 0.000 1.123 37 L HN 0.844 nan 8.230 nan 0.000 0.484 38 K N 4.860 124.993 120.400 -0.445 0.000 2.424 38 K HA 0.277 4.596 4.320 -0.003 0.000 0.200 38 K C -0.380 175.633 176.600 -0.979 0.000 1.279 38 K CA 0.653 56.561 56.287 -0.631 0.000 0.918 38 K CB 0.547 32.745 32.500 -0.504 0.000 1.287 38 K HN 0.477 nan 8.250 nan 0.000 0.502 39 F N 0.056 119.875 119.950 -0.217 0.000 2.631 39 F HA 0.343 4.869 4.527 -0.001 0.000 0.308 39 F C -0.439 175.203 175.800 -0.264 0.000 1.097 39 F CA -0.913 56.980 58.000 -0.179 0.000 0.952 39 F CB 2.399 41.344 39.000 -0.091 0.000 1.307 39 F HN -0.412 nan 8.300 nan 0.000 0.450 40 T N 3.614 118.170 114.554 0.004 0.000 2.864 40 T HA 0.505 4.853 4.350 -0.003 0.000 0.299 40 T C -0.752 173.905 174.700 -0.072 0.000 1.011 40 T CA -0.539 61.497 62.100 -0.107 0.000 0.975 40 T CB 0.489 69.282 68.868 -0.125 0.000 0.962 40 T HN 0.313 nan 8.240 nan 0.000 0.448 41 L N 3.083 124.193 121.223 -0.189 0.000 2.255 41 L HA 0.743 5.081 4.340 -0.003 0.000 0.289 41 L C 0.520 177.251 176.870 -0.233 0.000 1.046 41 L CA -0.875 53.775 54.840 -0.317 0.000 0.816 41 L CB 0.634 42.127 42.059 -0.944 0.000 1.197 41 L HN 0.596 nan 8.230 nan 0.000 0.427 42 A N 2.080 124.902 122.820 0.002 0.000 2.320 42 A HA 0.899 5.217 4.320 -0.003 0.000 0.334 42 A C 0.728 178.428 177.584 0.193 0.000 1.147 42 A CA 0.410 52.487 52.037 0.067 0.000 0.820 42 A CB 1.577 20.599 19.000 0.036 0.000 1.218 42 A HN 0.883 nan 8.150 nan 0.000 0.482 43 G N -0.283 108.593 108.800 0.128 0.000 3.859 43 G HA2 0.020 3.978 3.960 -0.003 0.000 0.198 43 G HA3 0.020 3.978 3.960 -0.003 0.000 0.198 43 G C 0.091 174.960 174.900 -0.052 0.000 0.972 43 G CA -0.363 44.738 45.100 0.001 0.000 0.882 43 G HN 0.750 nan 8.290 nan 0.000 0.364 44 H N 1.835 120.980 119.070 0.126 0.000 2.815 44 H HA 0.329 4.884 4.556 -0.002 0.000 0.350 44 H C 1.574 176.917 175.328 0.026 0.000 1.080 44 H CA 1.333 57.423 56.048 0.071 0.000 1.433 44 H CB 1.680 31.492 29.762 0.083 0.000 1.432 44 H HN 0.333 nan 8.280 nan 0.000 0.592 45 T N 0.047 114.687 114.554 0.144 0.000 3.086 45 T HA 0.227 4.576 4.350 -0.003 0.000 0.250 45 T C 0.607 175.341 174.700 0.056 0.000 1.074 45 T CA 0.033 62.176 62.100 0.070 0.000 0.988 45 T CB 0.733 69.624 68.868 0.037 0.000 0.988 45 T HN 0.372 nan 8.240 nan 0.000 0.530 46 K N -0.034 120.404 120.400 0.064 0.000 2.318 46 K HA 0.732 5.050 4.320 -0.003 0.000 0.265 46 K C -0.804 175.791 176.600 -0.009 0.000 1.055 46 K CA -1.107 55.191 56.287 0.018 0.000 0.896 46 K CB 1.824 34.326 32.500 0.003 0.000 1.479 46 K HN 0.102 nan 8.250 nan 0.000 0.449 47 A N 1.070 123.867 122.820 -0.037 0.000 2.561 47 A HA 0.181 4.500 4.320 -0.003 0.000 0.234 47 A C 0.060 177.566 177.584 -0.129 0.000 1.055 47 A CA -0.057 51.937 52.037 -0.072 0.000 0.756 47 A CB -0.127 18.827 19.000 -0.077 0.000 0.986 47 A HN 0.321 nan 8.150 nan 0.000 0.505 48 V N 2.802 122.624 119.914 -0.153 0.000 2.649 48 V HA 0.298 4.416 4.120 -0.003 0.000 0.292 48 V C 1.372 177.365 176.094 -0.169 0.000 1.055 48 V CA 0.687 62.847 62.300 -0.234 0.000 1.023 48 V CB 1.375 33.083 31.823 -0.191 0.000 0.992 48 V HN 1.210 nan 8.190 nan 0.000 0.480 49 S N 1.270 116.871 115.700 -0.165 0.000 2.564 49 S HA 0.248 4.716 4.470 -0.003 0.000 0.231 49 S C 0.628 175.219 174.600 -0.016 0.000 1.067 49 S CA 0.322 58.477 58.200 -0.077 0.000 0.908 49 S CB 0.550 63.699 63.200 -0.085 0.000 0.809 49 S HN 0.738 nan 8.310 nan 0.000 0.491 50 S N -0.257 115.372 115.700 -0.119 0.000 2.537 50 S HA 0.662 5.130 4.470 -0.003 0.000 0.271 50 S C -1.927 172.526 174.600 -0.246 0.000 1.148 50 S CA -0.481 57.558 58.200 -0.268 0.000 0.868 50 S CB 1.826 64.881 63.200 -0.243 0.000 1.115 50 S HN 0.284 nan 8.310 nan 0.000 0.461 51 V N 3.655 123.372 119.914 -0.328 0.000 2.709 51 V HA 0.747 4.865 4.120 -0.003 0.000 0.308 51 V C -1.039 174.937 176.094 -0.197 0.000 1.062 51 V CA -0.707 61.468 62.300 -0.209 0.000 0.901 51 V CB 2.153 33.851 31.823 -0.209 0.000 1.003 51 V HN 0.837 nan 8.190 nan 0.000 0.425 52 K N 2.989 123.359 120.400 -0.049 0.000 2.501 52 K HA 0.652 4.970 4.320 -0.003 0.000 0.252 52 K C -1.311 175.439 176.600 0.249 0.000 0.934 52 K CA -0.336 56.034 56.287 0.138 0.000 0.797 52 K CB 1.843 34.534 32.500 0.318 0.000 1.270 52 K HN 0.414 nan 8.250 nan 0.000 0.431 53 F N 1.436 121.506 119.950 0.201 0.000 2.384 53 F HA 0.256 4.782 4.527 -0.003 0.000 0.338 53 F C 1.070 176.642 175.800 -0.381 0.000 1.103 53 F CA -0.205 57.797 58.000 0.004 0.000 1.157 53 F CB 1.257 40.191 39.000 -0.109 0.000 1.167 53 F HN 0.488 nan 8.300 nan 0.000 0.529 54 S N 2.799 118.099 115.700 -0.667 0.000 2.573 54 S HA 0.115 4.584 4.470 -0.003 0.000 0.277 54 S C -2.033 172.206 174.600 -0.601 0.000 1.346 54 S CA -1.023 56.273 58.200 -1.507 0.000 1.034 54 S CB 0.977 63.280 63.200 -1.495 0.000 0.879 54 S HN 0.398 nan 8.310 nan 0.000 0.528 55 P HA -0.123 nan 4.420 nan 0.000 0.218 55 P C 0.923 178.114 177.300 -0.182 0.000 1.148 55 P CA 1.271 64.257 63.100 -0.191 0.000 0.822 55 P CB -0.208 31.438 31.700 -0.090 0.000 0.784 56 N N -1.113 117.468 118.700 -0.199 0.000 2.461 56 N HA 0.040 4.778 4.740 -0.003 0.000 0.188 56 N C 1.272 176.705 175.510 -0.128 0.000 1.134 56 N CA 0.887 53.860 53.050 -0.128 0.000 0.878 56 N CB -1.336 37.096 38.487 -0.092 0.000 0.972 56 N HN 0.151 nan 8.380 nan 0.000 0.456 57 G N 0.698 109.356 108.800 -0.237 0.000 2.196 57 G HA2 -0.421 3.538 3.960 -0.003 0.000 0.268 57 G HA3 -0.421 3.538 3.960 -0.003 0.000 0.268 57 G C 0.769 175.604 174.900 -0.108 0.000 0.975 57 G CA 0.787 45.729 45.100 -0.264 0.000 0.648 57 G HN 0.718 nan 8.290 nan 0.000 0.538 58 E N -1.542 118.520 120.200 -0.230 0.000 2.318 58 E HA 0.213 4.562 4.350 -0.003 0.000 0.193 58 E C 0.949 177.165 176.600 -0.639 0.000 0.998 58 E CA -0.020 56.105 56.400 -0.459 0.000 0.859 58 E CB 0.139 29.466 29.700 -0.622 0.000 0.812 58 E HN 0.706 nan 8.360 nan 0.000 0.492 59 W N 0.403 121.650 121.300 -0.088 0.000 2.902 59 W HA 0.581 5.241 4.660 -0.001 0.000 0.346 59 W C -1.141 175.457 176.519 0.132 0.000 1.139 59 W CA -1.316 56.050 57.345 0.036 0.000 1.139 59 W CB 1.458 30.991 29.460 0.121 0.000 1.439 59 W HN -0.113 nan 8.180 nan 0.000 0.558 60 L N 2.158 123.705 121.223 0.539 0.000 2.409 60 L HA 0.850 5.188 4.340 -0.003 0.000 0.272 60 L C -0.655 176.516 176.870 0.503 0.000 0.980 60 L CA -0.584 54.423 54.840 0.280 0.000 0.826 60 L CB 1.216 43.261 42.059 -0.024 0.000 1.268 60 L HN 0.490 nan 8.230 nan 0.000 0.407 61 A N 3.143 126.246 122.820 0.472 0.000 2.325 61 A HA 0.906 5.224 4.320 -0.003 0.000 0.333 61 A C -0.626 177.066 177.584 0.180 0.000 1.155 61 A CA -0.022 52.174 52.037 0.264 0.000 0.814 61 A CB 1.191 20.141 19.000 -0.084 0.000 1.206 61 A HN 0.883 nan 8.150 nan 0.000 0.482 62 S N 0.617 116.453 115.700 0.226 0.000 2.541 62 S HA 0.812 5.280 4.470 -0.003 0.000 0.280 62 S C -0.429 174.251 174.600 0.133 0.000 1.112 62 S CA -0.065 58.255 58.200 0.200 0.000 0.925 62 S CB 1.490 64.943 63.200 0.421 0.000 1.067 62 S HN 1.663 nan 8.310 nan 0.000 0.479 63 S N 0.964 116.644 115.700 -0.033 0.000 2.600 63 S HA 0.913 5.381 4.470 -0.003 0.000 0.300 63 S C -0.415 174.027 174.600 -0.264 0.000 1.087 63 S CA -0.688 57.460 58.200 -0.087 0.000 0.965 63 S CB 1.610 64.767 63.200 -0.071 0.000 1.089 63 S HN 1.340 nan 8.310 nan 0.000 0.496 64 S N -0.532 115.023 115.700 -0.242 0.000 2.596 64 S HA 0.647 5.116 4.470 -0.003 0.000 0.270 64 S C 0.600 175.120 174.600 -0.134 0.000 1.155 64 S CA -0.172 57.847 58.200 -0.301 0.000 0.827 64 S CB 0.913 63.755 63.200 -0.597 0.000 1.130 64 S HN 1.496 nan 8.310 nan 0.000 0.467 65 A N 1.191 123.944 122.820 -0.111 0.000 2.172 65 A HA 0.012 4.330 4.320 -0.003 0.000 0.216 65 A C 1.153 178.718 177.584 -0.033 0.000 1.154 65 A CA 1.788 53.783 52.037 -0.070 0.000 0.701 65 A CB -0.901 18.063 19.000 -0.060 0.000 0.789 65 A HN 0.883 nan 8.150 nan 0.000 0.465 66 D N -1.051 119.346 120.400 -0.006 0.000 2.338 66 D HA -0.006 4.633 4.640 -0.003 0.000 0.239 66 D C 0.546 176.875 176.300 0.047 0.000 1.095 66 D CA 0.392 54.416 54.000 0.039 0.000 0.888 66 D CB -0.510 40.348 40.800 0.097 0.000 0.899 66 D HN 0.501 nan 8.370 nan 0.000 0.525 67 K N -1.561 118.858 120.400 0.032 0.000 3.500 67 K HA -0.168 4.150 4.320 -0.003 0.000 0.313 67 K C -0.299 176.349 176.600 0.080 0.000 1.338 67 K CA 0.662 56.986 56.287 0.061 0.000 0.963 67 K CB -1.906 30.639 32.500 0.076 0.000 1.267 67 K HN 0.311 nan 8.250 nan 0.000 0.448 68 L N 0.762 122.032 121.223 0.078 0.000 2.322 68 L HA 0.646 4.984 4.340 -0.003 0.000 0.269 68 L C 0.195 177.113 176.870 0.080 0.000 1.012 68 L CA -1.278 53.598 54.840 0.061 0.000 0.815 68 L CB 1.493 43.599 42.059 0.079 0.000 1.295 68 L HN -0.021 nan 8.230 nan 0.000 0.438 69 I N 1.300 121.830 120.570 -0.066 0.000 2.433 69 I HA 0.392 4.560 4.170 -0.003 0.000 0.292 69 I C -0.565 175.480 176.117 -0.121 0.000 1.001 69 I CA -0.568 60.668 61.300 -0.107 0.000 1.119 69 I CB 1.965 39.739 38.000 -0.376 0.000 1.289 69 I HN 0.491 nan 8.210 nan 0.000 0.438 70 K N 6.160 126.556 120.400 -0.007 0.000 2.371 70 K HA 0.648 4.966 4.320 -0.003 0.000 0.251 70 K C -1.309 175.117 176.600 -0.290 0.000 0.934 70 K CA -0.836 55.329 56.287 -0.203 0.000 0.798 70 K CB 2.695 35.075 32.500 -0.199 0.000 1.204 70 K HN 0.312 nan 8.250 nan 0.000 0.427 71 I N 2.027 122.208 120.570 -0.647 0.000 2.441 71 I HA 0.436 4.604 4.170 -0.003 0.000 0.295 71 I C -0.973 174.772 176.117 -0.620 0.000 0.994 71 I CA -0.814 60.209 61.300 -0.462 0.000 1.144 71 I CB 0.906 38.556 38.000 -0.583 0.000 1.314 71 I HN 0.596 nan 8.210 nan 0.000 0.445 72 W N 2.821 124.167 121.300 0.078 0.000 3.033 72 W HA 0.669 5.330 4.660 0.002 0.000 0.336 72 W C 0.370 177.102 176.519 0.356 0.000 1.173 72 W CA -1.122 56.312 57.345 0.150 0.000 1.185 72 W CB 1.034 30.556 29.460 0.103 0.000 1.425 72 W HN 0.637 nan 8.180 nan 0.000 0.536 73 G N 0.538 109.622 108.800 0.473 0.000 2.364 73 G HA2 0.429 4.387 3.960 -0.003 0.000 0.267 73 G HA3 0.429 4.387 3.960 -0.003 0.000 0.267 73 G C 0.691 175.641 174.900 0.082 0.000 1.233 73 G CA 0.081 45.314 45.100 0.220 0.000 0.885 73 G HN 0.804 nan 8.290 nan 0.000 0.490 74 A N 2.528 125.306 122.820 -0.069 0.000 2.015 74 A HA 0.019 4.338 4.320 -0.003 0.000 0.219 74 A C 1.592 179.032 177.584 -0.241 0.000 1.163 74 A CA 1.040 53.014 52.037 -0.105 0.000 0.646 74 A CB -0.231 18.650 19.000 -0.199 0.000 0.806 74 A HN 0.792 nan 8.150 nan 0.000 0.448 75 Y N -0.604 119.725 120.300 0.049 0.000 2.524 75 Y HA 0.068 4.616 4.550 -0.003 0.000 0.270 75 Y C 1.521 177.420 175.900 -0.002 0.000 1.094 75 Y CA 0.395 58.513 58.100 0.031 0.000 1.276 75 Y CB 0.386 38.833 38.460 -0.022 0.000 1.130 75 Y HN 0.508 nan 8.280 nan 0.000 0.536 76 D N -2.093 118.265 120.400 -0.069 0.000 2.469 76 D HA 0.176 4.814 4.640 -0.003 0.000 0.213 76 D C 1.645 177.387 176.300 -0.931 0.000 1.135 76 D CA 0.489 54.267 54.000 -0.370 0.000 0.834 76 D CB 0.113 40.851 40.800 -0.102 0.000 1.009 76 D HN 0.171 nan 8.370 nan 0.000 0.507 77 G N 1.184 109.616 108.800 -0.613 0.000 2.187 77 G HA2 -0.391 3.568 3.960 -0.003 0.000 0.261 77 G HA3 -0.391 3.568 3.960 -0.003 0.000 0.261 77 G C 0.180 175.050 174.900 -0.050 0.000 1.000 77 G CA 0.514 45.366 45.100 -0.414 0.000 0.718 77 G HN 0.606 nan 8.290 nan 0.000 0.519 78 K N 0.003 120.411 120.400 0.013 0.000 2.339 78 K HA 0.427 4.745 4.320 -0.003 0.000 0.286 78 K C 0.474 177.230 176.600 0.260 0.000 1.050 78 K CA -0.989 55.384 56.287 0.143 0.000 0.956 78 K CB 0.065 32.615 32.500 0.083 0.000 0.990 78 K HN 0.142 nan 8.250 nan 0.000 0.475 79 F N 3.948 123.977 119.950 0.131 0.000 2.608 79 F HA -0.034 4.489 4.527 -0.007 0.000 0.380 79 F C 0.973 176.664 175.800 -0.183 0.000 1.083 79 F CA 0.403 58.298 58.000 -0.176 0.000 1.266 79 F CB 0.955 39.778 39.000 -0.296 0.000 1.076 79 F HN 0.776 nan 8.300 nan 0.000 0.574 80 E N 4.270 123.769 120.200 -1.169 0.000 2.152 80 E HA 0.162 4.511 4.350 -0.003 0.000 0.195 80 E C -0.522 175.324 176.600 -1.256 0.000 0.934 80 E CA 0.708 56.565 56.400 -0.904 0.000 0.869 80 E CB 0.208 29.510 29.700 -0.662 0.000 0.842 80 E HN 0.632 nan 8.360 nan 0.000 0.472 81 K N -1.613 117.835 120.400 -1.588 0.000 2.658 81 K HA 0.311 4.629 4.320 -0.003 0.000 0.293 81 K C -1.470 174.745 176.600 -0.642 0.000 1.026 81 K CA -0.717 54.981 56.287 -0.982 0.000 0.871 81 K CB 1.140 33.310 32.500 -0.550 0.000 1.524 81 K HN -0.072 nan 8.250 nan 0.000 0.400 82 T N 1.627 116.051 114.554 -0.217 0.000 2.823 82 T HA 0.500 4.848 4.350 -0.003 0.000 0.279 82 T C -0.456 174.095 174.700 -0.248 0.000 0.998 82 T CA -0.739 61.269 62.100 -0.153 0.000 0.994 82 T CB 0.580 69.429 68.868 -0.032 0.000 0.960 82 T HN 0.356 nan 8.240 nan 0.000 0.448 83 I N 3.310 123.675 120.570 -0.342 0.000 2.355 83 I HA 0.411 4.579 4.170 -0.003 0.000 0.288 83 I C 0.207 176.026 176.117 -0.497 0.000 0.999 83 I CA -0.569 60.424 61.300 -0.511 0.000 1.163 83 I CB 1.003 38.508 38.000 -0.824 0.000 1.316 83 I HN 0.564 nan 8.210 nan 0.000 0.454 84 S N 3.609 119.111 115.700 -0.330 0.000 2.568 84 S HA 0.903 5.371 4.470 -0.003 0.000 0.302 84 S C 0.700 175.325 174.600 0.041 0.000 1.082 84 S CA -0.197 57.919 58.200 -0.141 0.000 1.009 84 S CB 2.432 65.600 63.200 -0.052 0.000 1.069 84 S HN 0.941 nan 8.310 nan 0.000 0.500 85 G N 0.390 109.283 108.800 0.155 0.000 3.847 85 G HA2 -0.015 3.943 3.960 -0.003 0.000 0.189 85 G HA3 -0.015 3.943 3.960 -0.003 0.000 0.189 85 G C -0.330 174.649 174.900 0.133 0.000 0.907 85 G CA -0.500 44.742 45.100 0.237 0.000 0.893 85 G HN 0.637 nan 8.290 nan 0.000 0.379 86 H N 1.485 120.701 119.070 0.243 0.000 2.871 86 H HA 0.268 4.822 4.556 -0.002 0.000 0.355 86 H C 0.841 176.222 175.328 0.087 0.000 1.092 86 H CA 0.403 56.542 56.048 0.151 0.000 1.420 86 H CB 1.454 31.307 29.762 0.151 0.000 1.400 86 H HN 0.061 nan 8.280 nan 0.000 0.604 87 K N 2.421 122.948 120.400 0.212 0.000 2.400 87 K HA 0.201 4.519 4.320 -0.003 0.000 0.194 87 K C 0.551 177.207 176.600 0.094 0.000 1.033 87 K CA 0.346 56.706 56.287 0.121 0.000 1.021 87 K CB 0.636 33.193 32.500 0.094 0.000 0.808 87 K HN 0.404 nan 8.250 nan 0.000 0.505 88 L N -1.495 119.786 121.223 0.097 0.000 2.389 88 L HA 0.415 4.753 4.340 -0.003 0.000 0.249 88 L C 0.431 177.298 176.870 -0.005 0.000 1.083 88 L CA -1.343 53.517 54.840 0.033 0.000 0.876 88 L CB 1.290 43.359 42.059 0.017 0.000 1.489 88 L HN -0.049 nan 8.230 nan 0.000 0.412 89 G N 0.408 109.176 108.800 -0.054 0.000 2.647 89 G HA2 0.342 4.300 3.960 -0.003 0.000 0.234 89 G HA3 0.342 4.300 3.960 -0.003 0.000 0.234 89 G C -0.579 174.244 174.900 -0.128 0.000 1.252 89 G CA -0.167 44.884 45.100 -0.081 0.000 0.846 89 G HN 0.353 nan 8.290 nan 0.000 0.589 90 I N 0.310 120.806 120.570 -0.125 0.000 2.404 90 I HA 0.193 4.361 4.170 -0.003 0.000 0.293 90 I C 0.752 176.791 176.117 -0.129 0.000 0.992 90 I CA -0.497 60.709 61.300 -0.158 0.000 1.149 90 I CB 2.229 40.160 38.000 -0.116 0.000 1.315 90 I HN 0.456 nan 8.210 nan 0.000 0.446 91 S N 2.183 117.802 115.700 -0.135 0.000 2.502 91 S HA 0.128 4.596 4.470 -0.003 0.000 0.215 91 S C -0.109 174.422 174.600 -0.114 0.000 1.009 91 S CA 0.159 58.250 58.200 -0.181 0.000 0.908 91 S CB 0.034 63.026 63.200 -0.347 0.000 0.801 91 S HN 0.741 nan 8.310 nan 0.000 0.505 92 D N -0.048 120.326 120.400 -0.043 0.000 2.648 92 D HA 0.463 5.101 4.640 -0.003 0.000 0.244 92 D C -1.485 174.843 176.300 0.047 0.000 1.244 92 D CA -0.384 53.650 54.000 0.056 0.000 0.772 92 D CB 2.074 42.953 40.800 0.131 0.000 1.379 92 D HN 0.026 nan 8.370 nan 0.000 0.428 93 V N -1.185 118.760 119.914 0.052 0.000 3.087 93 V HA 1.078 5.196 4.120 -0.003 0.000 0.306 93 V C -1.170 174.974 176.094 0.084 0.000 1.187 93 V CA -0.637 61.686 62.300 0.039 0.000 0.999 93 V CB 1.233 33.022 31.823 -0.057 0.000 1.049 93 V HN 0.935 nan 8.190 nan 0.000 0.431 94 A N 1.653 124.548 122.820 0.125 0.000 2.594 94 A HA 0.868 5.186 4.320 -0.003 0.000 0.295 94 A C -1.824 175.959 177.584 0.331 0.000 1.071 94 A CA -0.646 51.559 52.037 0.280 0.000 0.685 94 A CB 1.387 20.626 19.000 0.398 0.000 1.285 94 A HN 0.999 nan 8.150 nan 0.000 0.405 95 W N 1.372 122.857 121.300 0.309 0.000 2.449 95 W HA 0.545 5.203 4.660 -0.003 0.000 0.331 95 W C 0.997 177.413 176.519 -0.173 0.000 1.119 95 W CA 0.249 57.668 57.345 0.123 0.000 1.240 95 W CB 1.703 31.217 29.460 0.089 0.000 1.251 95 W HN 0.854 nan 8.180 nan 0.000 0.576 96 S N -0.031 115.433 115.700 -0.394 0.000 2.614 96 S HA 0.088 4.556 4.470 -0.003 0.000 0.265 96 S C 1.211 175.688 174.600 -0.204 0.000 1.303 96 S CA -0.203 57.461 58.200 -0.893 0.000 1.000 96 S CB 1.427 64.070 63.200 -0.928 0.000 0.935 96 S HN 0.525 nan 8.310 nan 0.000 0.551 97 S N 0.659 116.267 115.700 -0.152 0.000 2.419 97 S HA -0.156 4.312 4.470 -0.003 0.000 0.235 97 S C 1.105 175.688 174.600 -0.028 0.000 1.019 97 S CA 1.629 59.805 58.200 -0.040 0.000 0.982 97 S CB -0.929 62.255 63.200 -0.026 0.000 0.789 97 S HN 0.897 nan 8.310 nan 0.000 0.490 98 D N -0.603 119.777 120.400 -0.034 0.000 2.342 98 D HA 0.255 4.894 4.640 -0.003 0.000 0.221 98 D C 0.574 176.891 176.300 0.029 0.000 1.101 98 D CA 0.469 54.467 54.000 -0.004 0.000 0.837 98 D CB -0.396 40.404 40.800 0.002 0.000 0.938 98 D HN 0.178 nan 8.370 nan 0.000 0.508 99 S N -0.723 115.010 115.700 0.055 0.000 3.270 99 S HA -0.217 4.251 4.470 -0.003 0.000 0.293 99 S C 0.984 175.773 174.600 0.316 0.000 1.278 99 S CA 0.874 59.158 58.200 0.140 0.000 1.038 99 S CB -1.569 61.610 63.200 -0.035 0.000 1.218 99 S HN 0.502 nan 8.310 nan 0.000 0.659 100 N N 0.099 118.916 118.700 0.196 0.000 2.415 100 N HA 0.271 5.009 4.740 -0.003 0.000 0.174 100 N C 0.472 176.067 175.510 0.141 0.000 1.048 100 N CA 0.599 53.750 53.050 0.168 0.000 0.895 100 N CB 0.209 38.751 38.487 0.091 0.000 1.036 100 N HN 0.479 nan 8.380 nan 0.000 0.449 101 L N 0.769 122.044 121.223 0.087 0.000 2.319 101 L HA 0.581 4.919 4.340 -0.003 0.000 0.267 101 L C -0.517 176.379 176.870 0.044 0.000 1.011 101 L CA -0.683 54.193 54.840 0.060 0.000 0.818 101 L CB 2.144 44.221 42.059 0.030 0.000 1.316 101 L HN -0.213 nan 8.230 nan 0.000 0.432 102 L N 1.308 122.624 121.223 0.156 0.000 2.393 102 L HA 0.681 5.019 4.340 -0.003 0.000 0.260 102 L C -1.163 175.967 176.870 0.433 0.000 1.002 102 L CA -0.794 54.136 54.840 0.149 0.000 0.818 102 L CB 2.830 44.774 42.059 -0.191 0.000 1.369 102 L HN 0.276 nan 8.230 nan 0.000 0.412 103 V N 1.382 121.535 119.914 0.399 0.000 2.735 103 V HA 0.781 4.899 4.120 -0.003 0.000 0.310 103 V C -0.610 175.611 176.094 0.212 0.000 1.061 103 V CA -0.120 62.308 62.300 0.213 0.000 0.913 103 V CB 2.325 34.077 31.823 -0.119 0.000 1.005 103 V HN 0.874 nan 8.190 nan 0.000 0.428 104 S N 5.092 120.959 115.700 0.279 0.000 2.542 104 S HA 0.936 5.404 4.470 -0.003 0.000 0.293 104 S C -0.471 174.217 174.600 0.146 0.000 1.089 104 S CA -0.308 58.051 58.200 0.265 0.000 0.961 104 S CB 1.940 65.439 63.200 0.499 0.000 1.062 104 S HN 1.719 nan 8.310 nan 0.000 0.483 105 A N 1.308 124.145 122.820 0.029 0.000 2.287 105 A HA 0.808 5.126 4.320 -0.003 0.000 0.317 105 A C -0.056 177.445 177.584 -0.139 0.000 1.220 105 A CA -0.651 51.376 52.037 -0.016 0.000 0.835 105 A CB 1.063 20.089 19.000 0.043 0.000 1.180 105 A HN 0.953 nan 8.150 nan 0.000 0.500 106 S N 0.793 116.368 115.700 -0.208 0.000 2.638 106 S HA 0.451 4.920 4.470 -0.003 0.000 0.302 106 S C -0.002 174.572 174.600 -0.044 0.000 1.096 106 S CA -0.496 57.538 58.200 -0.277 0.000 0.953 106 S CB 1.311 64.073 63.200 -0.729 0.000 1.107 106 S HN 0.571 nan 8.310 nan 0.000 0.503 107 D N 1.253 121.622 120.400 -0.052 0.000 2.348 107 D HA -0.007 4.632 4.640 -0.003 0.000 0.216 107 D C 0.832 177.247 176.300 0.191 0.000 0.970 107 D CA 0.766 54.799 54.000 0.055 0.000 0.889 107 D CB -0.135 40.518 40.800 -0.245 0.000 0.912 107 D HN 0.718 nan 8.370 nan 0.000 0.524 108 D N 0.176 120.640 120.400 0.107 0.000 2.338 108 D HA -0.066 4.572 4.640 -0.003 0.000 0.239 108 D C 0.342 176.725 176.300 0.138 0.000 1.095 108 D CA 0.028 54.107 54.000 0.132 0.000 0.888 108 D CB -0.244 40.646 40.800 0.150 0.000 0.899 108 D HN 0.049 nan 8.370 nan 0.000 0.525 109 K N -1.760 118.733 120.400 0.155 0.000 3.500 109 K HA -0.186 4.132 4.320 -0.003 0.000 0.313 109 K C 0.253 176.959 176.600 0.176 0.000 1.338 109 K CA 1.399 57.782 56.287 0.161 0.000 0.963 109 K CB -2.542 30.033 32.500 0.126 0.000 1.267 109 K HN 0.581 nan 8.250 nan 0.000 0.448 110 T N -1.570 113.071 114.554 0.145 0.000 2.910 110 T HA 0.785 5.134 4.350 -0.003 0.000 0.287 110 T C -0.334 174.421 174.700 0.091 0.000 1.050 110 T CA -1.116 61.044 62.100 0.100 0.000 1.011 110 T CB 2.003 70.918 68.868 0.077 0.000 1.195 110 T HN 0.084 nan 8.240 nan 0.000 0.540 111 L N 0.275 121.463 121.223 -0.058 0.000 2.354 111 L HA 0.703 5.041 4.340 -0.003 0.000 0.264 111 L C -0.223 176.556 176.870 -0.151 0.000 1.008 111 L CA -0.813 53.980 54.840 -0.079 0.000 0.819 111 L CB 2.289 44.154 42.059 -0.325 0.000 1.339 111 L HN 0.689 nan 8.230 nan 0.000 0.420 112 K N 2.323 122.649 120.400 -0.123 0.000 2.422 112 K HA 0.653 4.971 4.320 -0.003 0.000 0.251 112 K C -1.393 174.843 176.600 -0.607 0.000 0.933 112 K CA -0.526 55.442 56.287 -0.530 0.000 0.798 112 K CB 2.554 34.467 32.500 -0.979 0.000 1.238 112 K HN 0.393 nan 8.250 nan 0.000 0.428 113 I N 2.420 122.619 120.570 -0.618 0.000 2.336 113 I HA 0.367 4.535 4.170 -0.003 0.000 0.292 113 I C -0.962 174.884 176.117 -0.452 0.000 0.991 113 I CA -0.637 60.463 61.300 -0.333 0.000 1.227 113 I CB 0.697 38.615 38.000 -0.137 0.000 1.366 113 I HN 0.415 nan 8.210 nan 0.000 0.466 114 W N 4.324 125.619 121.300 -0.007 0.000 2.706 114 W HA 0.359 5.016 4.660 -0.006 0.000 0.346 114 W C -0.162 176.336 176.519 -0.034 0.000 1.071 114 W CA -0.687 56.630 57.345 -0.046 0.000 1.206 114 W CB 0.764 30.169 29.460 -0.092 0.000 1.413 114 W HN 0.330 nan 8.180 nan 0.000 0.542 115 D N 1.516 122.038 120.400 0.203 0.000 2.359 115 D HA 0.126 4.764 4.640 -0.003 0.000 0.230 115 D C 0.869 177.208 176.300 0.066 0.000 1.118 115 D CA -0.050 54.013 54.000 0.105 0.000 0.844 115 D CB 1.868 42.709 40.800 0.068 0.000 1.059 115 D HN 0.238 nan 8.370 nan 0.000 0.493 116 V N 3.826 123.757 119.914 0.028 0.000 2.332 116 V HA -0.296 3.822 4.120 -0.003 0.000 0.248 116 V C 2.619 178.650 176.094 -0.106 0.000 1.055 116 V CA 2.281 64.538 62.300 -0.073 0.000 1.038 116 V CB -0.764 31.041 31.823 -0.031 0.000 0.651 116 V HN 0.707 nan 8.190 nan 0.000 0.450 117 S N 1.116 116.793 115.700 -0.038 0.000 2.382 117 S HA -0.186 4.282 4.470 -0.003 0.000 0.228 117 S C 1.982 176.549 174.600 -0.055 0.000 1.027 117 S CA 1.686 59.859 58.200 -0.046 0.000 0.991 117 S CB -0.557 62.649 63.200 0.010 0.000 0.823 117 S HN 0.744 nan 8.310 nan 0.000 0.469 118 S N -0.109 115.574 115.700 -0.028 0.000 2.503 118 S HA 0.474 4.942 4.470 -0.003 0.000 0.215 118 S C 1.747 176.330 174.600 -0.028 0.000 1.003 118 S CA 0.574 58.761 58.200 -0.022 0.000 0.910 118 S CB -0.434 62.769 63.200 0.005 0.000 0.790 118 S HN 1.502 nan 8.310 nan 0.000 0.514 119 G N 1.501 110.282 108.800 -0.032 0.000 2.184 119 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.264 119 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.264 119 G C 0.022 174.986 174.900 0.108 0.000 0.975 119 G CA 0.381 45.457 45.100 -0.040 0.000 0.642 119 G HN 0.495 nan 8.290 nan 0.000 0.536 120 K N 0.060 120.537 120.400 0.129 0.000 2.185 120 K HA 0.403 4.721 4.320 -0.003 0.000 0.271 120 K C 0.551 177.280 176.600 0.215 0.000 1.013 120 K CA -0.455 55.925 56.287 0.156 0.000 0.943 120 K CB 1.378 33.915 32.500 0.062 0.000 0.998 120 K HN 0.324 nan 8.250 nan 0.000 0.468 121 C N 5.177 124.532 119.300 0.091 0.000 2.464 121 C HA 0.211 4.669 4.460 -0.003 0.000 0.370 121 C C 1.938 176.790 174.990 -0.230 0.000 1.267 121 C CA -0.558 58.268 59.018 -0.319 0.000 1.781 121 C CB -1.661 25.741 27.740 -0.564 0.000 2.431 121 C HN 0.790 nan 8.230 nan 0.000 0.556 122 L N 3.943 125.029 121.223 -0.230 0.000 2.162 122 L HA 0.203 4.541 4.340 -0.003 0.000 0.205 122 L C 1.137 177.907 176.870 -0.167 0.000 1.086 122 L CA 1.092 55.850 54.840 -0.138 0.000 0.778 122 L CB -0.375 41.640 42.059 -0.074 0.000 0.928 122 L HN 0.660 nan 8.230 nan 0.000 0.446 123 K N -1.206 119.038 120.400 -0.259 0.000 2.575 123 K HA 0.383 4.702 4.320 -0.003 0.000 0.279 123 K C -1.255 175.152 176.600 -0.323 0.000 0.969 123 K CA -0.531 55.619 56.287 -0.229 0.000 0.868 123 K CB 2.392 34.802 32.500 -0.150 0.000 1.457 123 K HN -0.335 nan 8.250 nan 0.000 0.426 124 T N 2.164 116.567 114.554 -0.251 0.000 2.815 124 T HA 0.366 4.714 4.350 -0.003 0.000 0.289 124 T C -0.417 174.152 174.700 -0.219 0.000 1.000 124 T CA -0.676 61.267 62.100 -0.262 0.000 0.958 124 T CB 0.305 69.052 68.868 -0.202 0.000 0.944 124 T HN 0.252 nan 8.240 nan 0.000 0.442 125 L N 4.393 125.407 121.223 -0.349 0.000 2.295 125 L HA 0.408 4.746 4.340 -0.003 0.000 0.288 125 L C 0.448 177.113 176.870 -0.342 0.000 1.079 125 L CA -0.342 54.171 54.840 -0.545 0.000 0.830 125 L CB 0.026 41.284 42.059 -1.334 0.000 1.200 125 L HN 0.381 nan 8.230 nan 0.000 0.438 126 K N 2.264 122.679 120.400 0.026 0.000 2.182 126 K HA 0.694 5.012 4.320 -0.003 0.000 0.262 126 K C 0.586 177.394 176.600 0.347 0.000 0.957 126 K CA -0.246 56.131 56.287 0.149 0.000 0.842 126 K CB 2.265 34.818 32.500 0.087 0.000 1.099 126 K HN 0.714 nan 8.250 nan 0.000 0.438 127 G N 1.218 110.194 108.800 0.294 0.000 3.989 127 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.183 127 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.183 127 G C -0.308 174.654 174.900 0.102 0.000 0.892 127 G CA -0.467 44.734 45.100 0.168 0.000 0.914 127 G HN 0.534 nan 8.290 nan 0.000 0.347 128 H N 1.791 121.010 119.070 0.249 0.000 2.871 128 H HA 0.323 4.877 4.556 -0.003 0.000 0.355 128 H C 1.514 176.897 175.328 0.091 0.000 1.092 128 H CA 1.156 57.300 56.048 0.161 0.000 1.420 128 H CB 1.623 31.503 29.762 0.197 0.000 1.400 128 H HN 0.354 nan 8.280 nan 0.000 0.604 129 S N 1.387 117.206 115.700 0.198 0.000 2.556 129 S HA 0.079 4.547 4.470 -0.003 0.000 0.216 129 S C 0.735 175.341 174.600 0.011 0.000 0.970 129 S CA -0.349 57.900 58.200 0.081 0.000 0.912 129 S CB 0.481 63.709 63.200 0.047 0.000 0.790 129 S HN 0.561 nan 8.310 nan 0.000 0.504 130 N N -0.279 118.430 118.700 0.014 0.000 3.344 130 N HA 0.318 5.057 4.740 -0.003 0.000 0.296 130 N C -1.809 173.661 175.510 -0.066 0.000 1.571 130 N CA -0.777 52.172 53.050 -0.169 0.000 0.844 130 N CB 0.376 38.721 38.487 -0.237 0.000 1.718 130 N HN 0.029 nan 8.380 nan 0.000 0.589 131 Y N 0.369 120.654 120.300 -0.024 0.000 2.810 131 Y HA 0.050 4.598 4.550 -0.003 0.000 0.332 131 Y C 0.663 176.632 175.900 0.115 0.000 1.243 131 Y CA -0.212 57.876 58.100 -0.020 0.000 1.537 131 Y CB -0.256 38.048 38.460 -0.260 0.000 1.265 131 Y HN -0.019 nan 8.280 nan 0.000 0.572 132 V N 5.467 125.524 119.914 0.239 0.000 2.406 132 V HA 0.047 4.165 4.120 -0.003 0.000 0.272 132 V C 0.416 176.678 176.094 0.280 0.000 1.043 132 V CA -0.332 62.054 62.300 0.144 0.000 0.915 132 V CB 0.584 32.477 31.823 0.116 0.000 0.988 132 V HN 0.835 nan 8.190 nan 0.000 0.466 133 F N 4.197 124.238 119.950 0.152 0.000 2.559 133 F HA 0.263 4.789 4.527 -0.002 0.000 0.286 133 F C 0.986 176.875 175.800 0.148 0.000 1.108 133 F CA -0.120 57.998 58.000 0.195 0.000 1.436 133 F CB 0.607 39.740 39.000 0.223 0.000 1.130 133 F HN 0.616 nan 8.300 nan 0.000 0.584 134 C N -0.739 118.708 119.300 0.245 0.000 3.173 134 C HA 0.794 5.252 4.460 -0.003 0.000 0.310 134 C C -0.610 174.492 174.990 0.186 0.000 1.306 134 C CA -1.369 57.765 59.018 0.194 0.000 1.426 134 C CB 0.899 28.786 27.740 0.245 0.000 1.800 134 C HN 0.513 nan 8.230 nan 0.000 0.470 135 C N 0.818 120.237 119.300 0.199 0.000 3.307 135 C HA 0.920 5.378 4.460 -0.003 0.000 0.333 135 C C -1.293 173.838 174.990 0.236 0.000 1.291 135 C CA -0.427 58.697 59.018 0.177 0.000 1.273 135 C CB 0.547 28.347 27.740 0.101 0.000 1.580 135 C HN 1.204 nan 8.230 nan 0.000 0.481 136 N N -0.650 118.192 118.700 0.237 0.000 2.745 136 N HA 0.671 5.409 4.740 -0.003 0.000 0.256 136 N C -1.723 174.009 175.510 0.370 0.000 1.268 136 N CA -0.412 52.862 53.050 0.374 0.000 0.887 136 N CB 1.408 40.185 38.487 0.484 0.000 1.575 136 N HN 0.680 nan 8.380 nan 0.000 0.496 137 F N 0.907 121.064 119.950 0.344 0.000 2.403 137 F HA 0.405 4.930 4.527 -0.004 0.000 0.326 137 F C 0.982 176.826 175.800 0.073 0.000 1.081 137 F CA -0.489 57.639 58.000 0.213 0.000 1.041 137 F CB 0.935 40.025 39.000 0.149 0.000 1.234 137 F HN 0.481 nan 8.300 nan 0.000 0.503 138 N N 1.181 119.781 118.700 -0.166 0.000 2.458 138 N HA 0.347 5.085 4.740 -0.003 0.000 0.271 138 N C -2.450 172.948 175.510 -0.188 0.000 1.210 138 N CA -1.580 51.046 53.050 -0.706 0.000 0.978 138 N CB 1.124 38.772 38.487 -1.398 0.000 1.206 138 N HN 0.156 nan 8.380 nan 0.000 0.536 139 P HA -0.271 nan 4.420 nan 0.000 0.216 139 P C 1.265 178.538 177.300 -0.046 0.000 1.154 139 P CA 1.543 64.609 63.100 -0.057 0.000 0.865 139 P CB 0.088 31.752 31.700 -0.061 0.000 0.789 140 Q N -1.147 118.610 119.800 -0.072 0.000 2.230 140 Q HA -0.077 4.262 4.340 -0.003 0.000 0.202 140 Q C 0.330 176.328 176.000 -0.004 0.000 0.963 140 Q CA 1.237 57.018 55.803 -0.037 0.000 0.866 140 Q CB -0.114 28.598 28.738 -0.042 0.000 0.931 140 Q HN -0.018 nan 8.270 nan 0.000 0.452 141 S N -0.357 115.356 115.700 0.022 0.000 3.482 141 S HA -0.223 4.245 4.470 -0.003 0.000 0.294 141 S C 0.334 175.061 174.600 0.211 0.000 1.244 141 S CA 0.943 59.242 58.200 0.164 0.000 0.911 141 S CB -2.191 61.016 63.200 0.012 0.000 1.070 141 S HN 0.871 nan 8.310 nan 0.000 0.614 142 N N 0.238 118.999 118.700 0.102 0.000 2.373 142 N HA 0.354 5.092 4.740 -0.003 0.000 0.181 142 N C 0.253 175.826 175.510 0.105 0.000 1.082 142 N CA -0.020 53.088 53.050 0.097 0.000 0.885 142 N CB 0.244 38.759 38.487 0.046 0.000 0.977 142 N HN 0.470 nan 8.380 nan 0.000 0.462 143 L N 0.544 121.816 121.223 0.081 0.000 2.333 143 L HA 0.601 4.939 4.340 -0.003 0.000 0.263 143 L C -0.837 176.096 176.870 0.105 0.000 1.014 143 L CA -1.111 53.784 54.840 0.091 0.000 0.820 143 L CB 2.382 44.473 42.059 0.053 0.000 1.352 143 L HN 0.035 nan 8.230 nan 0.000 0.421 144 I N 1.423 122.101 120.570 0.179 0.000 2.582 144 I HA 0.461 4.629 4.170 -0.003 0.000 0.292 144 I C -1.076 175.277 176.117 0.394 0.000 1.066 144 I CA -0.781 60.592 61.300 0.121 0.000 1.053 144 I CB 2.796 40.685 38.000 -0.185 0.000 1.241 144 I HN 0.199 nan 8.210 nan 0.000 0.421 145 V N 5.689 125.835 119.914 0.387 0.000 2.555 145 V HA 0.770 4.888 4.120 -0.003 0.000 0.302 145 V C -0.426 175.808 176.094 0.233 0.000 1.038 145 V CA -0.026 62.422 62.300 0.247 0.000 0.887 145 V CB 2.090 33.839 31.823 -0.123 0.000 0.991 145 V HN 0.859 nan 8.190 nan 0.000 0.434 146 S N 4.198 120.083 115.700 0.307 0.000 2.570 146 S HA 0.925 5.393 4.470 -0.003 0.000 0.286 146 S C -0.361 174.406 174.600 0.279 0.000 1.099 146 S CA -0.242 58.157 58.200 0.332 0.000 0.913 146 S CB 1.868 65.387 63.200 0.531 0.000 1.085 146 S HN 1.436 nan 8.310 nan 0.000 0.480 147 G N 0.056 108.970 108.800 0.190 0.000 2.566 147 G HA2 0.635 4.593 3.960 -0.003 0.000 0.311 147 G HA3 0.635 4.593 3.960 -0.003 0.000 0.311 147 G C -0.949 173.964 174.900 0.021 0.000 1.322 147 G CA -0.622 44.543 45.100 0.108 0.000 0.969 147 G HN 0.950 nan 8.290 nan 0.000 0.490 148 S N 0.756 116.391 115.700 -0.109 0.000 2.632 148 S HA 0.572 5.040 4.470 -0.003 0.000 0.289 148 S C 0.334 174.932 174.600 -0.004 0.000 1.115 148 S CA -0.629 57.493 58.200 -0.130 0.000 0.889 148 S CB 1.048 63.862 63.200 -0.643 0.000 1.116 148 S HN 0.322 nan 8.310 nan 0.000 0.486 149 F N 1.726 121.628 119.950 -0.080 0.000 2.451 149 F HA 0.014 4.539 4.527 -0.003 0.000 0.299 149 F C 1.951 177.690 175.800 -0.103 0.000 1.101 149 F CA 1.273 59.210 58.000 -0.105 0.000 1.436 149 F CB -0.174 38.778 39.000 -0.080 0.000 1.074 149 F HN 0.732 nan 8.300 nan 0.000 0.553 150 D N -0.186 120.264 120.400 0.083 0.000 2.352 150 D HA -0.145 4.494 4.640 -0.003 0.000 0.232 150 D C 0.475 176.802 176.300 0.044 0.000 1.055 150 D CA 0.563 54.597 54.000 0.056 0.000 0.891 150 D CB -0.792 40.064 40.800 0.094 0.000 0.897 150 D HN 0.477 nan 8.370 nan 0.000 0.529 151 E N -1.533 118.678 120.200 0.017 0.000 3.628 151 E HA -0.203 4.146 4.350 -0.003 0.000 0.309 151 E C -0.382 176.257 176.600 0.064 0.000 0.839 151 E CA 0.901 57.319 56.400 0.030 0.000 1.123 151 E CB -1.903 27.815 29.700 0.030 0.000 1.568 151 E HN 0.563 nan 8.360 nan 0.000 0.440 152 S N -0.755 114.990 115.700 0.075 0.000 2.664 152 S HA 0.742 5.210 4.470 -0.003 0.000 0.304 152 S C -0.154 174.502 174.600 0.093 0.000 1.099 152 S CA -0.780 57.458 58.200 0.064 0.000 1.003 152 S CB 2.729 65.976 63.200 0.078 0.000 1.092 152 S HN 0.049 nan 8.310 nan 0.000 0.525 153 V N 1.796 121.686 119.914 -0.039 0.000 2.448 153 V HA 0.569 4.688 4.120 -0.003 0.000 0.295 153 V C -0.138 175.890 176.094 -0.111 0.000 1.025 153 V CA -0.645 61.613 62.300 -0.070 0.000 0.859 153 V CB 1.506 33.134 31.823 -0.325 0.000 0.988 153 V HN 0.894 nan 8.190 nan 0.000 0.431 154 R N 4.217 124.719 120.500 0.003 0.000 2.711 154 R HA 0.722 5.060 4.340 -0.003 0.000 0.284 154 R C -1.227 174.943 176.300 -0.217 0.000 0.968 154 R CA -0.738 55.209 56.100 -0.255 0.000 0.924 154 R CB 2.431 32.431 30.300 -0.500 0.000 1.162 154 R HN 0.579 nan 8.270 nan 0.000 0.465 155 I N 2.092 122.427 120.570 -0.392 0.000 2.406 155 I HA 0.377 4.546 4.170 -0.003 0.000 0.290 155 I C -1.029 174.915 176.117 -0.288 0.000 0.999 155 I CA -0.620 60.597 61.300 -0.137 0.000 1.124 155 I CB 1.223 39.191 38.000 -0.053 0.000 1.289 155 I HN 0.384 nan 8.210 nan 0.000 0.441 156 W N 3.597 124.901 121.300 0.008 0.000 2.781 156 W HA 0.381 5.040 4.660 -0.001 0.000 0.345 156 W C -0.416 176.102 176.519 -0.002 0.000 1.085 156 W CA -0.730 56.606 57.345 -0.016 0.000 1.198 156 W CB 0.736 30.172 29.460 -0.040 0.000 1.423 156 W HN 0.337 nan 8.180 nan 0.000 0.532 157 D N 0.743 121.280 120.400 0.228 0.000 2.347 157 D HA 0.227 4.865 4.640 -0.003 0.000 0.235 157 D C 0.774 177.156 176.300 0.137 0.000 1.149 157 D CA -0.120 53.964 54.000 0.140 0.000 0.850 157 D CB 1.440 42.294 40.800 0.090 0.000 1.061 157 D HN 0.170 nan 8.370 nan 0.000 0.487 158 V N 4.248 124.236 119.914 0.124 0.000 2.332 158 V HA -0.259 3.859 4.120 -0.003 0.000 0.248 158 V C 2.328 178.474 176.094 0.085 0.000 1.055 158 V CA 1.857 64.225 62.300 0.113 0.000 1.038 158 V CB -0.606 31.329 31.823 0.187 0.000 0.651 158 V HN 0.585 nan 8.190 nan 0.000 0.450 159 K N 1.119 121.566 120.400 0.078 0.000 2.002 159 K HA -0.190 4.128 4.320 -0.003 0.000 0.209 159 K C 2.158 178.783 176.600 0.041 0.000 1.048 159 K CA 2.471 58.791 56.287 0.055 0.000 0.930 159 K CB -0.719 31.810 32.500 0.048 0.000 0.714 159 K HN 0.648 nan 8.250 nan 0.000 0.438 160 T N -4.288 110.294 114.554 0.048 0.000 3.044 160 T HA 0.207 4.555 4.350 -0.003 0.000 0.255 160 T C 1.464 176.192 174.700 0.047 0.000 1.073 160 T CA 0.571 62.695 62.100 0.040 0.000 1.125 160 T CB -0.110 68.783 68.868 0.041 0.000 0.908 160 T HN 0.417 nan 8.240 nan 0.000 0.480 161 G N 1.581 110.424 108.800 0.072 0.000 2.143 161 G HA2 -0.230 3.729 3.960 -0.003 0.000 0.249 161 G HA3 -0.230 3.729 3.960 -0.003 0.000 0.249 161 G C -0.096 174.919 174.900 0.192 0.000 0.981 161 G CA 0.210 45.359 45.100 0.082 0.000 0.665 161 G HN 0.688 nan 8.290 nan 0.000 0.528 162 K N -0.570 119.938 120.400 0.181 0.000 2.098 162 K HA 0.533 4.852 4.320 -0.003 0.000 0.258 162 K C 0.391 177.085 176.600 0.157 0.000 0.973 162 K CA -0.520 55.869 56.287 0.171 0.000 0.898 162 K CB 1.771 34.310 32.500 0.065 0.000 1.057 162 K HN 0.205 nan 8.250 nan 0.000 0.447 163 C N 4.167 123.436 119.300 -0.053 0.000 2.555 163 C HA 0.187 4.645 4.460 -0.003 0.000 0.385 163 C C 1.693 176.491 174.990 -0.320 0.000 1.296 163 C CA -0.448 58.254 59.018 -0.527 0.000 1.757 163 C CB -1.497 25.688 27.740 -0.926 0.000 2.445 163 C HN 0.806 nan 8.230 nan 0.000 0.571 164 L N 3.901 124.956 121.223 -0.280 0.000 2.127 164 L HA 0.194 4.532 4.340 -0.003 0.000 0.203 164 L C 1.084 177.838 176.870 -0.193 0.000 1.080 164 L CA 1.095 55.836 54.840 -0.165 0.000 0.768 164 L CB -0.330 41.678 42.059 -0.085 0.000 0.924 164 L HN 0.625 nan 8.230 nan 0.000 0.444 165 K N -0.708 119.530 120.400 -0.270 0.000 2.502 165 K HA 0.421 4.740 4.320 -0.003 0.000 0.257 165 K C -1.202 175.202 176.600 -0.327 0.000 0.938 165 K CA -0.420 55.723 56.287 -0.240 0.000 0.819 165 K CB 2.538 34.939 32.500 -0.165 0.000 1.333 165 K HN -0.293 nan 8.250 nan 0.000 0.434 166 T N 2.856 117.249 114.554 -0.268 0.000 2.864 166 T HA 0.378 4.726 4.350 -0.003 0.000 0.310 166 T C -0.501 174.068 174.700 -0.218 0.000 1.040 166 T CA -0.645 61.295 62.100 -0.266 0.000 0.977 166 T CB 0.234 68.963 68.868 -0.231 0.000 0.976 166 T HN 0.248 nan 8.240 nan 0.000 0.459 167 L N 4.979 126.037 121.223 -0.276 0.000 2.275 167 L HA 0.404 4.742 4.340 -0.003 0.000 0.288 167 L C -2.117 174.595 176.870 -0.264 0.000 1.046 167 L CA -2.408 52.229 54.840 -0.338 0.000 0.805 167 L CB 1.240 42.883 42.059 -0.694 0.000 1.193 167 L HN 0.292 nan 8.230 nan 0.000 0.426 168 P HA 0.123 nan 4.420 nan 0.000 0.226 168 P C 0.614 177.889 177.300 -0.041 0.000 1.783 168 P CA -0.067 62.995 63.100 -0.063 0.000 0.980 168 P CB 0.684 32.375 31.700 -0.016 0.000 1.967 169 A N 0.536 123.262 122.820 -0.158 0.000 1.883 169 A HA -0.151 4.168 4.320 -0.003 0.000 0.217 169 A C 0.575 177.978 177.584 -0.302 0.000 1.186 169 A CA 1.632 53.571 52.037 -0.162 0.000 0.624 169 A CB -0.792 18.039 19.000 -0.282 0.000 0.822 169 A HN 0.377 nan 8.150 nan 0.000 0.444 170 H N -3.451 115.667 119.070 0.081 0.000 2.943 170 H HA 0.481 5.035 4.556 -0.003 0.000 0.323 170 H C 0.378 175.717 175.328 0.018 0.000 1.296 170 H CA -0.033 56.048 56.048 0.055 0.000 1.155 170 H CB 1.378 31.157 29.762 0.028 0.000 1.882 170 H HN 0.128 nan 8.280 nan 0.000 0.553 171 S N -0.475 115.319 115.700 0.156 0.000 2.602 171 S HA 0.325 4.793 4.470 -0.003 0.000 0.240 171 S C -0.273 174.349 174.600 0.036 0.000 0.992 171 S CA -0.303 57.938 58.200 0.068 0.000 0.971 171 S CB 0.047 63.275 63.200 0.046 0.000 0.855 171 S HN 0.488 nan 8.310 nan 0.000 0.481 172 D N 0.624 121.043 120.400 0.031 0.000 2.692 172 D HA 0.370 5.009 4.640 -0.003 0.000 0.290 172 D C -3.289 172.942 176.300 -0.115 0.000 1.281 172 D CA -1.537 52.436 54.000 -0.046 0.000 0.804 172 D CB 1.458 42.241 40.800 -0.029 0.000 1.331 172 D HN -0.129 nan 8.370 nan 0.000 0.432 173 P HA 0.010 nan 4.420 nan 0.000 0.264 173 P C -0.351 176.731 177.300 -0.363 0.000 1.183 173 P CA -0.001 62.802 63.100 -0.495 0.000 0.763 173 P CB 0.509 31.511 31.700 -1.164 0.000 0.807 174 V N 3.343 123.070 119.914 -0.312 0.000 2.432 174 V HA 0.056 4.175 4.120 -0.003 0.000 0.271 174 V C 1.468 177.432 176.094 -0.218 0.000 1.046 174 V CA 0.602 62.765 62.300 -0.228 0.000 0.945 174 V CB 0.698 32.485 31.823 -0.061 0.000 0.992 174 V HN 0.685 nan 8.190 nan 0.000 0.471 175 S N 3.128 118.718 115.700 -0.183 0.000 2.470 175 S HA 0.504 4.972 4.470 -0.003 0.000 0.222 175 S C 0.623 175.351 174.600 0.214 0.000 1.024 175 S CA 0.372 58.563 58.200 -0.014 0.000 0.931 175 S CB 0.384 63.502 63.200 -0.136 0.000 0.791 175 S HN 1.199 nan 8.310 nan 0.000 0.513 176 A N 0.733 123.579 122.820 0.043 0.000 2.604 176 A HA 0.695 5.013 4.320 -0.003 0.000 0.295 176 A C -1.153 176.431 177.584 0.001 0.000 1.067 176 A CA -0.465 51.587 52.037 0.026 0.000 0.683 176 A CB 1.565 20.455 19.000 -0.183 0.000 1.281 176 A HN 1.131 nan 8.150 nan 0.000 0.407 177 V N -0.440 119.507 119.914 0.056 0.000 2.777 177 V HA 0.874 4.992 4.120 -0.003 0.000 0.306 177 V C -1.066 175.115 176.094 0.145 0.000 1.112 177 V CA -0.471 61.859 62.300 0.050 0.000 0.917 177 V CB 1.263 33.107 31.823 0.035 0.000 1.018 177 V HN 1.512 nan 8.190 nan 0.000 0.426 178 H N 3.393 122.450 119.070 -0.022 0.000 2.974 178 H HA 0.724 5.278 4.556 -0.003 0.000 0.366 178 H C -1.922 173.529 175.328 0.205 0.000 1.155 178 H CA -0.846 55.278 56.048 0.127 0.000 1.186 178 H CB 1.928 31.782 29.762 0.154 0.000 1.799 178 H HN 0.690 nan 8.280 nan 0.000 0.541 179 F N 3.456 123.321 119.950 -0.141 0.000 2.379 179 F HA 0.211 4.736 4.527 -0.003 0.000 0.332 179 F C 1.082 176.681 175.800 -0.334 0.000 1.096 179 F CA -0.480 57.463 58.000 -0.095 0.000 1.105 179 F CB 0.802 39.763 39.000 -0.066 0.000 1.189 179 F HN 0.674 nan 8.300 nan 0.000 0.515 180 N N 2.635 121.147 118.700 -0.312 0.000 2.327 180 N HA 0.086 4.824 4.740 -0.003 0.000 0.257 180 N C 1.177 176.501 175.510 -0.311 0.000 1.281 180 N CA -0.482 52.056 53.050 -0.853 0.000 0.942 180 N CB 0.117 37.684 38.487 -1.533 0.000 1.199 180 N HN 0.714 nan 8.380 nan 0.000 0.532 181 R N -0.396 119.953 120.500 -0.252 0.000 2.159 181 R HA -0.243 4.096 4.340 -0.003 0.000 0.252 181 R C 0.309 176.560 176.300 -0.082 0.000 1.144 181 R CA 2.602 58.637 56.100 -0.108 0.000 0.961 181 R CB -0.457 29.790 30.300 -0.089 0.000 0.877 181 R HN 0.851 nan 8.270 nan 0.000 0.444 182 D N -2.479 117.863 120.400 -0.098 0.000 2.398 182 D HA 0.103 4.741 4.640 -0.003 0.000 0.210 182 D C 1.033 177.292 176.300 -0.068 0.000 1.094 182 D CA 0.679 54.639 54.000 -0.068 0.000 0.839 182 D CB 0.564 41.333 40.800 -0.052 0.000 0.963 182 D HN 0.479 nan 8.370 nan 0.000 0.506 183 G N 0.848 109.614 108.800 -0.057 0.000 2.179 183 G HA2 -0.376 3.582 3.960 -0.003 0.000 0.260 183 G HA3 -0.376 3.582 3.960 -0.003 0.000 0.260 183 G C 1.180 176.150 174.900 0.116 0.000 0.977 183 G CA 0.872 45.969 45.100 -0.004 0.000 0.641 183 G HN 0.631 nan 8.290 nan 0.000 0.533 184 S N -0.866 114.861 115.700 0.046 0.000 2.453 184 S HA 0.444 4.912 4.470 -0.003 0.000 0.231 184 S C 0.974 175.639 174.600 0.109 0.000 1.005 184 S CA 0.965 59.205 58.200 0.066 0.000 0.949 184 S CB 0.169 63.382 63.200 0.022 0.000 0.774 184 S HN 0.681 nan 8.310 nan 0.000 0.510 185 L N 0.475 121.751 121.223 0.089 0.000 2.333 185 L HA 0.679 5.018 4.340 -0.003 0.000 0.263 185 L C -0.818 176.184 176.870 0.221 0.000 1.014 185 L CA -0.991 53.926 54.840 0.127 0.000 0.820 185 L CB 2.012 44.099 42.059 0.047 0.000 1.352 185 L HN 0.099 nan 8.230 nan 0.000 0.421 186 I N 1.348 122.071 120.570 0.254 0.000 2.533 186 I HA 0.476 4.644 4.170 -0.003 0.000 0.290 186 I C -0.972 175.302 176.117 0.260 0.000 1.056 186 I CA -0.763 60.621 61.300 0.140 0.000 1.057 186 I CB 2.604 40.537 38.000 -0.111 0.000 1.240 186 I HN 0.155 nan 8.210 nan 0.000 0.423 187 V N 4.589 124.560 119.914 0.096 0.000 2.555 187 V HA 0.583 4.701 4.120 -0.003 0.000 0.302 187 V C -0.143 175.950 176.094 -0.002 0.000 1.038 187 V CA -0.379 61.855 62.300 -0.109 0.000 0.887 187 V CB 2.096 33.524 31.823 -0.658 0.000 0.991 187 V HN 0.875 nan 8.190 nan 0.000 0.434 188 S N 2.805 118.583 115.700 0.131 0.000 2.599 188 S HA 0.924 5.392 4.470 -0.003 0.000 0.294 188 S C -0.502 174.136 174.600 0.062 0.000 1.094 188 S CA -0.572 57.726 58.200 0.162 0.000 0.931 188 S CB 2.119 65.580 63.200 0.434 0.000 1.093 188 S HN 0.995 nan 8.310 nan 0.000 0.488 189 S N 0.207 115.838 115.700 -0.115 0.000 2.599 189 S HA 0.890 5.358 4.470 -0.003 0.000 0.287 189 S C -0.655 173.643 174.600 -0.503 0.000 1.105 189 S CA -0.686 57.353 58.200 -0.268 0.000 0.899 189 S CB 1.558 64.614 63.200 -0.241 0.000 1.100 189 S HN 1.271 nan 8.310 nan 0.000 0.482 190 S N -0.503 114.883 115.700 -0.524 0.000 2.565 190 S HA 0.497 4.965 4.470 -0.003 0.000 0.269 190 S C -0.753 173.675 174.600 -0.288 0.000 1.153 190 S CA -0.658 57.248 58.200 -0.491 0.000 0.835 190 S CB 0.602 63.321 63.200 -0.801 0.000 1.122 190 S HN 0.697 nan 8.310 nan 0.000 0.462 191 Y N 1.243 121.363 120.300 -0.300 0.000 2.639 191 Y HA -0.057 4.491 4.550 -0.003 0.000 0.297 191 Y C 1.948 177.760 175.900 -0.148 0.000 1.151 191 Y CA 1.314 59.285 58.100 -0.215 0.000 1.335 191 Y CB 0.025 38.341 38.460 -0.240 0.000 0.994 191 Y HN 0.757 nan 8.280 nan 0.000 0.548 192 D N -1.362 119.035 120.400 -0.005 0.000 2.378 192 D HA 0.012 4.650 4.640 -0.003 0.000 0.227 192 D C 1.853 178.147 176.300 -0.009 0.000 1.012 192 D CA 0.972 54.979 54.000 0.012 0.000 0.905 192 D CB -0.356 40.477 40.800 0.055 0.000 0.895 192 D HN 0.291 nan 8.370 nan 0.000 0.532 193 G N -0.615 108.151 108.800 -0.057 0.000 2.176 193 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.253 193 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.253 193 G C -0.141 174.716 174.900 -0.071 0.000 0.979 193 G CA 0.345 45.406 45.100 -0.066 0.000 0.641 193 G HN 0.305 nan 8.290 nan 0.000 0.530 194 L N -0.106 121.090 121.223 -0.046 0.000 2.334 194 L HA 0.804 5.142 4.340 -0.003 0.000 0.270 194 L C 0.520 177.366 176.870 -0.039 0.000 1.018 194 L CA -1.087 53.736 54.840 -0.028 0.000 0.811 194 L CB 1.249 43.351 42.059 0.072 0.000 1.271 194 L HN 0.401 nan 8.230 nan 0.000 0.443 195 C N 3.141 122.381 119.300 -0.100 0.000 2.396 195 C HA 0.728 5.186 4.460 -0.003 0.000 0.321 195 C C -0.203 174.709 174.990 -0.130 0.000 1.233 195 C CA -0.512 58.431 59.018 -0.126 0.000 1.440 195 C CB 1.115 28.680 27.740 -0.291 0.000 2.110 195 C HN 0.906 nan 8.230 nan 0.000 0.473 196 R N 4.179 124.647 120.500 -0.054 0.000 2.750 196 R HA 0.739 5.077 4.340 -0.003 0.000 0.281 196 R C -1.504 174.574 176.300 -0.370 0.000 0.972 196 R CA -0.694 55.235 56.100 -0.286 0.000 0.912 196 R CB 1.928 31.969 30.300 -0.431 0.000 1.187 196 R HN 0.596 nan 8.270 nan 0.000 0.464 197 I N 1.693 121.941 120.570 -0.535 0.000 2.377 197 I HA 0.360 4.528 4.170 -0.003 0.000 0.293 197 I C -0.962 174.850 176.117 -0.509 0.000 0.987 197 I CA -0.309 60.763 61.300 -0.379 0.000 1.185 197 I CB 0.940 38.754 38.000 -0.311 0.000 1.341 197 I HN 0.398 nan 8.210 nan 0.000 0.455 198 W N 3.486 124.755 121.300 -0.050 0.000 2.706 198 W HA 0.453 5.111 4.660 -0.002 0.000 0.346 198 W C -0.367 176.154 176.519 0.003 0.000 1.071 198 W CA -0.809 56.517 57.345 -0.032 0.000 1.206 198 W CB 0.733 30.163 29.460 -0.051 0.000 1.413 198 W HN 0.362 nan 8.180 nan 0.000 0.542 199 D N 0.660 121.202 120.400 0.236 0.000 2.339 199 D HA 0.184 4.822 4.640 -0.003 0.000 0.241 199 D C 1.057 177.462 176.300 0.175 0.000 1.183 199 D CA 0.298 54.395 54.000 0.161 0.000 0.859 199 D CB 1.230 42.096 40.800 0.110 0.000 1.067 199 D HN 0.322 nan 8.370 nan 0.000 0.484 200 T N 2.847 117.507 114.554 0.176 0.000 2.635 200 T HA -0.238 4.110 4.350 -0.003 0.000 0.267 200 T C 1.942 176.719 174.700 0.128 0.000 1.040 200 T CA 1.631 63.842 62.100 0.186 0.000 1.156 200 T CB -0.394 68.643 68.868 0.281 0.000 0.863 200 T HN 0.581 nan 8.240 nan 0.000 0.430 201 A N 1.797 124.678 122.820 0.103 0.000 1.873 201 A HA -0.176 4.142 4.320 -0.003 0.000 0.218 201 A C 2.585 180.202 177.584 0.056 0.000 1.193 201 A CA 2.750 54.828 52.037 0.069 0.000 0.629 201 A CB -0.885 18.148 19.000 0.055 0.000 0.826 201 A HN 0.650 nan 8.150 nan 0.000 0.447 202 S N -2.997 112.741 115.700 0.064 0.000 2.483 202 S HA 0.397 4.865 4.470 -0.003 0.000 0.221 202 S C 1.527 176.164 174.600 0.062 0.000 1.030 202 S CA 1.166 59.398 58.200 0.054 0.000 0.925 202 S CB 0.005 63.237 63.200 0.053 0.000 0.795 202 S HN 2.053 nan 8.310 nan 0.000 0.511 203 G N 0.944 109.801 108.800 0.096 0.000 2.159 203 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.256 203 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.256 203 G C -0.161 174.879 174.900 0.233 0.000 0.977 203 G CA 0.065 45.231 45.100 0.110 0.000 0.652 203 G HN 0.520 nan 8.290 nan 0.000 0.531 204 Q N -0.384 119.539 119.800 0.205 0.000 2.259 204 Q HA 0.433 4.772 4.340 -0.003 0.000 0.246 204 Q C 0.631 176.738 176.000 0.178 0.000 0.920 204 Q CA -0.535 55.381 55.803 0.188 0.000 0.895 204 Q CB 1.567 30.355 28.738 0.082 0.000 1.220 204 Q HN 0.475 nan 8.270 nan 0.000 0.439 205 C N 4.494 123.788 119.300 -0.011 0.000 2.540 205 C HA 0.218 4.676 4.460 -0.003 0.000 0.377 205 C C 1.696 176.506 174.990 -0.300 0.000 1.274 205 C CA -0.317 58.403 59.018 -0.496 0.000 1.718 205 C CB -1.501 25.755 27.740 -0.807 0.000 2.391 205 C HN 0.833 nan 8.230 nan 0.000 0.565 206 L N 4.070 125.137 121.223 -0.260 0.000 2.418 206 L HA 0.215 4.553 4.340 -0.003 0.000 0.218 206 L C 1.113 177.899 176.870 -0.141 0.000 1.125 206 L CA 0.836 55.599 54.840 -0.129 0.000 0.835 206 L CB -0.451 41.585 42.059 -0.039 0.000 0.953 206 L HN 0.712 nan 8.230 nan 0.000 0.454 207 K N -0.903 119.344 120.400 -0.255 0.000 2.675 207 K HA 0.244 4.563 4.320 -0.003 0.000 0.280 207 K C -1.575 174.851 176.600 -0.289 0.000 0.993 207 K CA -0.415 55.754 56.287 -0.197 0.000 0.863 207 K CB 1.921 34.383 32.500 -0.064 0.000 1.438 207 K HN -0.333 nan 8.250 nan 0.000 0.389 208 T N 3.213 117.634 114.554 -0.222 0.000 2.840 208 T HA 0.403 4.751 4.350 -0.003 0.000 0.287 208 T C -0.604 173.979 174.700 -0.195 0.000 0.991 208 T CA -0.626 61.336 62.100 -0.231 0.000 0.964 208 T CB 0.600 69.345 68.868 -0.206 0.000 0.954 208 T HN 0.312 nan 8.240 nan 0.000 0.438 209 L N 4.028 125.099 121.223 -0.254 0.000 2.290 209 L HA 0.591 4.929 4.340 -0.003 0.000 0.284 209 L C -0.344 176.353 176.870 -0.289 0.000 1.078 209 L CA -0.780 53.850 54.840 -0.350 0.000 0.815 209 L CB 0.827 42.505 42.059 -0.635 0.000 1.162 209 L HN 0.505 nan 8.230 nan 0.000 0.435 210 I N 2.929 123.376 120.570 -0.206 0.000 2.603 210 I HA 0.471 4.639 4.170 -0.003 0.000 0.300 210 I C -0.850 175.232 176.117 -0.059 0.000 1.017 210 I CA -0.062 61.167 61.300 -0.117 0.000 1.098 210 I CB 1.973 39.933 38.000 -0.066 0.000 1.279 210 I HN 0.457 nan 8.210 nan 0.000 0.437 211 D N 3.932 124.316 120.400 -0.026 0.000 2.481 211 D HA 0.317 4.955 4.640 -0.003 0.000 0.244 211 D C -0.152 176.160 176.300 0.020 0.000 1.057 211 D CA -0.217 53.803 54.000 0.033 0.000 0.848 211 D CB 1.797 42.624 40.800 0.046 0.000 1.388 211 D HN 0.524 nan 8.370 nan 0.000 0.475 212 D N 1.661 122.080 120.400 0.032 0.000 2.363 212 D HA -0.035 4.604 4.640 -0.003 0.000 0.220 212 D C -0.008 176.299 176.300 0.013 0.000 0.994 212 D CA 0.620 54.631 54.000 0.018 0.000 0.890 212 D CB 0.525 41.338 40.800 0.021 0.000 0.906 212 D HN 0.411 nan 8.370 nan 0.000 0.530 213 D N -0.340 120.069 120.400 0.015 0.000 2.449 213 D HA -0.017 4.621 4.640 -0.003 0.000 0.210 213 D C 0.071 176.372 176.300 0.001 0.000 1.094 213 D CA -0.166 53.839 54.000 0.008 0.000 0.846 213 D CB 0.068 40.874 40.800 0.010 0.000 1.003 213 D HN -0.185 nan 8.370 nan 0.000 0.504 214 N N 1.658 120.358 118.700 0.000 0.000 2.699 214 N HA -0.110 4.628 4.740 -0.003 0.000 0.256 214 N C -2.476 173.022 175.510 -0.020 0.000 0.993 214 N CA 0.493 53.536 53.050 -0.012 0.000 0.759 214 N CB -0.602 37.878 38.487 -0.012 0.000 0.906 214 N HN 0.258 nan 8.380 nan 0.000 0.541 215 P HA 0.240 nan 4.420 nan 0.000 0.275 215 P C -2.559 174.697 177.300 -0.073 0.000 1.228 215 P CA -1.126 61.953 63.100 -0.036 0.000 0.786 215 P CB 0.367 32.051 31.700 -0.027 0.000 0.927 216 P HA -0.050 nan 4.420 nan 0.000 0.261 216 P C -0.367 176.774 177.300 -0.264 0.000 1.173 216 P CA 0.456 63.430 63.100 -0.211 0.000 0.760 216 P CB 0.113 31.642 31.700 -0.285 0.000 0.783 217 V N 3.503 123.246 119.914 -0.284 0.000 2.368 217 V HA 0.062 4.180 4.120 -0.003 0.000 0.266 217 V C 1.386 177.280 176.094 -0.332 0.000 1.045 217 V CA 0.401 62.560 62.300 -0.235 0.000 0.899 217 V CB 0.584 32.287 31.823 -0.200 0.000 1.006 217 V HN 0.652 nan 8.190 nan 0.000 0.470 218 S N 3.841 119.390 115.700 -0.251 0.000 2.528 218 S HA 0.262 4.731 4.470 -0.003 0.000 0.219 218 S C -0.077 174.532 174.600 0.014 0.000 0.985 218 S CA 0.011 58.076 58.200 -0.225 0.000 0.914 218 S CB 0.036 63.142 63.200 -0.156 0.000 0.776 218 S HN 0.645 nan 8.310 nan 0.000 0.526 219 F N -0.440 119.421 119.950 -0.149 0.000 2.708 219 F HA 0.624 5.149 4.527 -0.003 0.000 0.309 219 F C -1.851 173.908 175.800 -0.068 0.000 1.120 219 F CA -0.936 56.995 58.000 -0.115 0.000 0.978 219 F CB 1.430 40.357 39.000 -0.122 0.000 1.283 219 F HN -0.087 nan 8.300 nan 0.000 0.439 220 V N 4.881 124.085 119.914 -1.183 0.000 3.147 220 V HA 0.754 4.873 4.120 -0.003 0.000 0.299 220 V C -1.843 173.702 176.094 -0.916 0.000 1.302 220 V CA -0.494 61.351 62.300 -0.758 0.000 1.015 220 V CB 2.321 33.905 31.823 -0.399 0.000 1.086 220 V HN 1.007 nan 8.190 nan 0.000 0.437 221 K N 3.933 124.080 120.400 -0.421 0.000 2.589 221 K HA 0.454 4.772 4.320 -0.003 0.000 0.265 221 K C -1.758 174.915 176.600 0.122 0.000 0.935 221 K CA -0.615 55.545 56.287 -0.213 0.000 0.850 221 K CB 1.568 33.975 32.500 -0.154 0.000 1.372 221 K HN 0.513 nan 8.250 nan 0.000 0.420 222 F N 1.760 121.945 119.950 0.392 0.000 2.450 222 F HA 0.125 4.650 4.527 -0.003 0.000 0.339 222 F C 1.266 177.122 175.800 0.093 0.000 1.146 222 F CA 0.270 58.447 58.000 0.295 0.000 1.267 222 F CB 1.164 40.333 39.000 0.281 0.000 1.178 222 F HN 0.522 nan 8.300 nan 0.000 0.585 223 S N 2.710 118.475 115.700 0.108 0.000 2.614 223 S HA 0.206 4.675 4.470 -0.003 0.000 0.265 223 S C -1.681 172.769 174.600 -0.251 0.000 1.303 223 S CA -1.140 56.656 58.200 -0.674 0.000 1.000 223 S CB 1.064 64.057 63.200 -0.345 0.000 0.935 223 S HN 0.474 nan 8.310 nan 0.000 0.551 224 P HA -0.163 nan 4.420 nan 0.000 0.218 224 P C 0.600 177.881 177.300 -0.031 0.000 1.146 224 P CA 1.209 64.272 63.100 -0.062 0.000 0.813 224 P CB -0.247 31.436 31.700 -0.029 0.000 0.778 225 N N -0.763 117.910 118.700 -0.045 0.000 2.463 225 N HA -0.020 4.718 4.740 -0.003 0.000 0.181 225 N C 1.678 177.157 175.510 -0.051 0.000 1.078 225 N CA 1.125 54.153 53.050 -0.037 0.000 0.902 225 N CB -0.823 37.647 38.487 -0.029 0.000 0.970 225 N HN 0.222 nan 8.380 nan 0.000 0.451 226 G N 2.040 110.833 108.800 -0.012 0.000 2.189 226 G HA2 -0.395 3.564 3.960 -0.003 0.000 0.267 226 G HA3 -0.395 3.564 3.960 -0.003 0.000 0.267 226 G C 0.987 175.974 174.900 0.145 0.000 0.975 226 G CA 1.000 46.101 45.100 0.002 0.000 0.644 226 G HN 0.633 nan 8.290 nan 0.000 0.537 227 K N -0.900 119.471 120.400 -0.048 0.000 2.314 227 K HA 0.270 4.588 4.320 -0.003 0.000 0.198 227 K C 0.730 177.178 176.600 -0.254 0.000 1.045 227 K CA 0.450 56.573 56.287 -0.274 0.000 0.988 227 K CB 0.247 32.359 32.500 -0.647 0.000 0.783 227 K HN 0.456 nan 8.250 nan 0.000 0.484 228 Y N 0.427 120.931 120.300 0.339 0.000 2.587 228 Y HA 0.501 5.049 4.550 -0.003 0.000 0.337 228 Y C 0.026 176.202 175.900 0.459 0.000 1.065 228 Y CA -1.631 56.701 58.100 0.386 0.000 1.126 228 Y CB 1.528 40.181 38.460 0.322 0.000 1.279 228 Y HN -0.207 nan 8.280 nan 0.000 0.489 229 I N 2.615 123.556 120.570 0.618 0.000 2.533 229 I HA 0.270 4.438 4.170 -0.003 0.000 0.290 229 I C -1.063 175.330 176.117 0.461 0.000 1.056 229 I CA -0.723 60.811 61.300 0.389 0.000 1.057 229 I CB 1.970 40.057 38.000 0.145 0.000 1.240 229 I HN 0.491 nan 8.210 nan 0.000 0.423 230 L N 5.770 127.243 121.223 0.415 0.000 2.272 230 L HA 0.715 5.053 4.340 -0.003 0.000 0.289 230 L C -0.310 176.681 176.870 0.201 0.000 1.032 230 L CA -0.313 54.718 54.840 0.317 0.000 0.810 230 L CB 1.468 43.660 42.059 0.221 0.000 1.205 230 L HN 0.758 nan 8.230 nan 0.000 0.422 231 A N 4.291 127.253 122.820 0.236 0.000 2.371 231 A HA 0.858 5.177 4.320 -0.003 0.000 0.311 231 A C -0.857 176.831 177.584 0.174 0.000 1.068 231 A CA -0.463 51.666 52.037 0.154 0.000 0.744 231 A CB 1.724 20.792 19.000 0.114 0.000 1.239 231 A HN 0.793 nan 8.150 nan 0.000 0.435 232 A N 1.506 124.416 122.820 0.150 0.000 2.330 232 A HA 0.845 5.164 4.320 -0.003 0.000 0.327 232 A C 0.171 177.785 177.584 0.050 0.000 1.155 232 A CA -0.048 52.069 52.037 0.133 0.000 0.803 232 A CB 0.666 19.774 19.000 0.180 0.000 1.208 232 A HN 1.488 nan 8.150 nan 0.000 0.477 233 T N -0.026 114.549 114.554 0.034 0.000 2.887 233 T HA 0.544 4.892 4.350 -0.003 0.000 0.288 233 T C 0.121 174.795 174.700 -0.044 0.000 1.021 233 T CA -0.658 61.427 62.100 -0.025 0.000 1.000 233 T CB 1.005 69.874 68.868 0.002 0.000 1.034 233 T HN 0.390 nan 8.240 nan 0.000 0.467 234 L N 2.353 123.525 121.223 -0.085 0.000 2.930 234 L HA 0.190 4.529 4.340 -0.003 0.000 0.250 234 L C 0.399 177.231 176.870 -0.064 0.000 1.320 234 L CA 0.017 54.810 54.840 -0.079 0.000 1.163 234 L CB -0.838 41.160 42.059 -0.101 0.000 1.542 234 L HN 0.774 nan 8.230 nan 0.000 0.428 235 D N -1.775 118.590 120.400 -0.059 0.000 2.819 235 D HA 0.003 4.642 4.640 -0.003 0.000 0.326 235 D C 0.029 176.278 176.300 -0.085 0.000 1.408 235 D CA -0.610 53.356 54.000 -0.056 0.000 0.811 235 D CB -0.161 40.618 40.800 -0.034 0.000 1.148 235 D HN 0.084 nan 8.370 nan 0.000 0.457 236 N N 0.098 118.712 118.700 -0.143 0.000 2.740 236 N HA -0.133 4.605 4.740 -0.003 0.000 0.248 236 N C -0.912 174.465 175.510 -0.222 0.000 1.062 236 N CA 1.166 54.033 53.050 -0.305 0.000 0.704 236 N CB -1.792 36.540 38.487 -0.257 0.000 0.968 236 N HN 0.391 nan 8.380 nan 0.000 0.547 237 T N 0.492 115.015 114.554 -0.053 0.000 2.952 237 T HA 0.637 4.985 4.350 -0.003 0.000 0.305 237 T C 0.144 174.914 174.700 0.117 0.000 1.064 237 T CA -0.564 61.576 62.100 0.067 0.000 1.008 237 T CB 2.413 71.290 68.868 0.015 0.000 1.078 237 T HN 0.086 nan 8.240 nan 0.000 0.459 238 L N 2.648 123.922 121.223 0.086 0.000 2.346 238 L HA 0.658 4.996 4.340 -0.003 0.000 0.274 238 L C -0.299 176.597 176.870 0.042 0.000 1.007 238 L CA -0.822 54.042 54.840 0.039 0.000 0.818 238 L CB 1.767 43.730 42.059 -0.159 0.000 1.284 238 L HN 0.419 nan 8.230 nan 0.000 0.424 239 K N 3.117 123.576 120.400 0.099 0.000 2.464 239 K HA 0.517 4.835 4.320 -0.003 0.000 0.253 239 K C -1.611 175.038 176.600 0.082 0.000 0.933 239 K CA -0.930 55.354 56.287 -0.005 0.000 0.801 239 K CB 3.012 35.486 32.500 -0.044 0.000 1.271 239 K HN 0.199 nan 8.250 nan 0.000 0.430 240 L N 3.066 124.257 121.223 -0.053 0.000 2.262 240 L HA 0.463 4.801 4.340 -0.003 0.000 0.288 240 L C -1.697 175.152 176.870 -0.035 0.000 1.035 240 L CA -0.120 54.771 54.840 0.085 0.000 0.820 240 L CB 0.233 42.339 42.059 0.079 0.000 1.204 240 L HN 0.512 nan 8.230 nan 0.000 0.424 241 W N 3.192 124.591 121.300 0.166 0.000 2.578 241 W HA 0.398 5.056 4.660 -0.003 0.000 0.346 241 W C 0.018 176.722 176.519 0.309 0.000 1.075 241 W CA -0.460 56.991 57.345 0.175 0.000 1.233 241 W CB 1.040 30.588 29.460 0.147 0.000 1.358 241 W HN 0.434 nan 8.180 nan 0.000 0.574 242 D N 2.048 122.751 120.400 0.505 0.000 2.493 242 D HA -0.008 4.630 4.640 -0.003 0.000 0.235 242 D C 0.812 177.275 176.300 0.272 0.000 1.117 242 D CA -0.476 53.761 54.000 0.394 0.000 0.930 242 D CB 0.239 41.208 40.800 0.282 0.000 1.010 242 D HN 0.479 nan 8.370 nan 0.000 0.514 243 Y N 2.643 123.107 120.300 0.274 0.000 2.114 243 Y HA -0.307 4.241 4.550 -0.003 0.000 0.282 243 Y C 2.221 178.185 175.900 0.106 0.000 1.165 243 Y CA 1.818 60.011 58.100 0.155 0.000 1.148 243 Y CB -1.157 37.360 38.460 0.094 0.000 0.972 243 Y HN 0.273 nan 8.280 nan 0.000 0.504 244 S N 0.827 116.202 115.700 -0.541 0.000 2.377 244 S HA -0.321 4.147 4.470 -0.003 0.000 0.224 244 S C 1.780 176.345 174.600 -0.058 0.000 1.042 244 S CA 1.895 59.929 58.200 -0.277 0.000 1.086 244 S CB -0.807 62.157 63.200 -0.392 0.000 0.995 244 S HN 0.654 nan 8.310 nan 0.000 0.428 245 K N 1.138 121.515 120.400 -0.038 0.000 2.365 245 K HA 0.175 4.493 4.320 -0.003 0.000 0.199 245 K C 1.276 177.929 176.600 0.088 0.000 1.045 245 K CA 0.414 56.718 56.287 0.028 0.000 0.962 245 K CB -0.701 31.822 32.500 0.038 0.000 0.759 245 K HN 0.685 nan 8.250 nan 0.000 0.469 246 G N 2.702 111.587 108.800 0.142 0.000 2.273 246 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.280 246 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.280 246 G C -0.317 174.789 174.900 0.343 0.000 1.047 246 G CA 0.598 45.828 45.100 0.218 0.000 0.869 246 G HN 0.333 nan 8.290 nan 0.000 0.502 247 K N -0.708 119.899 120.400 0.345 0.000 2.371 247 K HA 0.561 4.879 4.320 -0.003 0.000 0.251 247 K C 0.209 176.837 176.600 0.047 0.000 0.934 247 K CA -0.828 55.593 56.287 0.224 0.000 0.798 247 K CB 1.602 34.154 32.500 0.087 0.000 1.204 247 K HN 0.320 nan 8.250 nan 0.000 0.427 248 C N 5.559 124.594 119.300 -0.442 0.000 2.576 248 C HA 0.274 4.732 4.460 -0.003 0.000 0.401 248 C C 1.145 175.869 174.990 -0.443 0.000 1.314 248 C CA -0.603 57.861 59.018 -0.924 0.000 1.855 248 C CB -0.807 26.145 27.740 -1.313 0.000 2.537 248 C HN 0.885 nan 8.230 nan 0.000 0.578 249 L N 4.658 125.666 121.223 -0.357 0.000 2.316 249 L HA 0.390 4.728 4.340 -0.003 0.000 0.207 249 L C 1.055 177.758 176.870 -0.278 0.000 1.070 249 L CA 1.585 56.279 54.840 -0.244 0.000 0.820 249 L CB -0.551 41.391 42.059 -0.195 0.000 0.992 249 L HN 0.615 nan 8.230 nan 0.000 0.466 250 K N -0.530 119.663 120.400 -0.344 0.000 2.509 250 K HA 0.695 5.014 4.320 -0.003 0.000 0.266 250 K C -0.667 175.598 176.600 -0.558 0.000 0.987 250 K CA -0.349 55.673 56.287 -0.441 0.000 0.868 250 K CB 2.317 34.558 32.500 -0.433 0.000 1.421 250 K HN -0.020 nan 8.250 nan 0.000 0.444 251 T N -1.490 112.621 114.554 -0.738 0.000 2.952 251 T HA 0.656 5.004 4.350 -0.003 0.000 0.305 251 T C -1.259 172.903 174.700 -0.898 0.000 1.064 251 T CA -0.722 61.007 62.100 -0.618 0.000 1.008 251 T CB 0.530 69.188 68.868 -0.350 0.000 1.078 251 T HN 0.367 nan 8.240 nan 0.000 0.459 252 Y N 1.650 121.695 120.300 -0.424 0.000 2.350 252 Y HA 0.683 5.232 4.550 -0.003 0.000 0.338 252 Y C 0.990 176.660 175.900 -0.383 0.000 0.961 252 Y CA -0.693 56.976 58.100 -0.718 0.000 1.100 252 Y CB 2.308 39.784 38.460 -1.640 0.000 1.179 252 Y HN 1.088 nan 8.280 nan 0.000 0.454 253 T N -1.852 112.754 114.554 0.086 0.000 2.831 253 T HA 0.758 5.107 4.350 -0.003 0.000 0.287 253 T C 0.643 175.667 174.700 0.540 0.000 1.070 253 T CA -0.393 61.892 62.100 0.309 0.000 1.010 253 T CB 1.681 70.625 68.868 0.127 0.000 1.264 253 T HN 1.113 nan 8.240 nan 0.000 0.532 254 G N 0.508 109.520 108.800 0.354 0.000 2.307 254 G HA2 -0.130 3.829 3.960 -0.003 0.000 0.210 254 G HA3 -0.130 3.829 3.960 -0.003 0.000 0.210 254 G C 0.241 175.216 174.900 0.126 0.000 1.005 254 G CA 0.277 45.551 45.100 0.290 0.000 0.634 254 G HN 1.410 nan 8.290 nan 0.000 0.496 255 H N 0.830 119.735 119.070 -0.275 0.000 2.490 255 H HA 0.796 5.350 4.556 -0.003 0.000 0.354 255 H C -0.424 174.763 175.328 -0.235 0.000 1.365 255 H CA -0.323 55.265 56.048 -0.767 0.000 1.413 255 H CB 0.644 29.819 29.762 -0.978 0.000 1.631 255 H HN 0.120 nan 8.280 nan 0.000 0.607 256 K N 1.156 121.399 120.400 -0.262 0.000 2.394 256 K HA 0.246 4.565 4.320 -0.003 0.000 0.260 256 K C -0.838 175.668 176.600 -0.157 0.000 0.967 256 K CA -0.629 55.544 56.287 -0.190 0.000 0.855 256 K CB 1.001 33.483 32.500 -0.030 0.000 1.101 256 K HN 0.655 nan 8.250 nan 0.000 0.433 257 N N 2.587 121.164 118.700 -0.204 0.000 2.793 257 N HA 0.039 4.777 4.740 -0.003 0.000 0.251 257 N C -0.621 174.847 175.510 -0.069 0.000 1.308 257 N CA -0.136 52.867 53.050 -0.080 0.000 0.781 257 N CB 0.639 39.097 38.487 -0.049 0.000 1.439 257 N HN 0.637 nan 8.380 nan 0.000 0.562 258 E N 0.722 120.902 120.200 -0.034 0.000 2.702 258 E HA 0.260 4.608 4.350 -0.003 0.000 0.225 258 E C 0.253 176.817 176.600 -0.061 0.000 0.942 258 E CA -0.159 56.212 56.400 -0.048 0.000 1.210 258 E CB 0.747 30.419 29.700 -0.047 0.000 1.143 258 E HN 0.304 nan 8.360 nan 0.000 0.544 259 K N -0.016 120.340 120.400 -0.072 0.000 2.412 259 K HA 0.208 4.526 4.320 -0.003 0.000 0.201 259 K C -0.130 176.251 176.600 -0.365 0.000 1.275 259 K CA 0.361 56.489 56.287 -0.265 0.000 0.910 259 K CB 0.560 32.792 32.500 -0.447 0.000 1.346 259 K HN -0.077 nan 8.250 nan 0.000 0.490 260 Y N 0.113 120.455 120.300 0.070 0.000 2.534 260 Y HA 0.278 4.826 4.550 -0.003 0.000 0.329 260 Y C 0.031 175.977 175.900 0.077 0.000 1.154 260 Y CA -1.467 56.696 58.100 0.104 0.000 1.192 260 Y CB 1.010 39.525 38.460 0.091 0.000 1.275 260 Y HN -0.091 nan 8.280 nan 0.000 0.491 261 C N 3.873 123.357 119.300 0.307 0.000 2.218 261 C HA 0.409 4.867 4.460 -0.003 0.000 0.353 261 C C 0.224 175.226 174.990 0.021 0.000 1.070 261 C CA -0.868 58.252 59.018 0.169 0.000 1.497 261 C CB -2.610 25.349 27.740 0.366 0.000 1.951 261 C HN 0.431 nan 8.230 nan 0.000 0.493 262 I N 3.626 124.190 120.570 -0.009 0.000 2.342 262 I HA 0.304 4.472 4.170 -0.003 0.000 0.291 262 I C 0.124 176.033 176.117 -0.346 0.000 1.010 262 I CA -0.217 61.041 61.300 -0.070 0.000 1.308 262 I CB 0.692 38.717 38.000 0.040 0.000 1.400 262 I HN 0.387 nan 8.210 nan 0.000 0.488 263 F N 4.421 124.096 119.950 -0.459 0.000 2.496 263 F HA 0.416 4.942 4.527 -0.003 0.000 0.344 263 F C 0.824 176.161 175.800 -0.772 0.000 1.155 263 F CA 0.097 57.476 58.000 -1.035 0.000 1.302 263 F CB 0.568 39.233 39.000 -0.559 0.000 1.159 263 F HN 0.460 nan 8.300 nan 0.000 0.595 264 A N 2.720 125.083 122.820 -0.762 0.000 2.469 264 A HA 0.768 5.086 4.320 -0.003 0.000 0.299 264 A C -0.963 176.663 177.584 0.070 0.000 1.098 264 A CA -0.846 51.100 52.037 -0.152 0.000 0.737 264 A CB 1.471 20.458 19.000 -0.021 0.000 1.312 264 A HN 0.749 nan 8.150 nan 0.000 0.414 265 N N -0.480 118.256 118.700 0.060 0.000 2.571 265 N HA 0.560 5.298 4.740 -0.003 0.000 0.273 265 N C -1.925 173.622 175.510 0.062 0.000 1.340 265 N CA -0.275 52.878 53.050 0.171 0.000 0.789 265 N CB 1.446 40.046 38.487 0.188 0.000 1.514 265 N HN 0.426 nan 8.380 nan 0.000 0.499 266 F N 0.653 120.698 119.950 0.158 0.000 2.388 266 F HA 0.279 4.804 4.527 -0.003 0.000 0.358 266 F C 0.913 176.803 175.800 0.148 0.000 1.122 266 F CA -0.531 57.554 58.000 0.141 0.000 1.056 266 F CB 1.503 40.595 39.000 0.154 0.000 1.155 266 F HN 0.203 nan 8.300 nan 0.000 0.461 267 S N 2.910 118.784 115.700 0.290 0.000 2.438 267 S HA 0.508 4.976 4.470 -0.003 0.000 0.293 267 S C 0.364 175.072 174.600 0.181 0.000 1.141 267 S CA -0.517 57.847 58.200 0.274 0.000 1.080 267 S CB 0.762 64.199 63.200 0.395 0.000 0.978 267 S HN 0.601 nan 8.310 nan 0.000 0.479 268 V N 2.581 122.589 119.914 0.156 0.000 3.398 268 V HA 0.211 4.329 4.120 -0.003 0.000 0.298 268 V C 1.592 177.724 176.094 0.063 0.000 1.496 268 V CA 0.533 62.880 62.300 0.077 0.000 1.044 268 V CB -0.606 31.273 31.823 0.094 0.000 0.880 268 V HN 0.835 nan 8.190 nan 0.000 0.443 269 T N -1.506 113.114 114.554 0.111 0.000 2.821 269 T HA 0.228 4.576 4.350 -0.003 0.000 0.267 269 T C 1.341 176.091 174.700 0.082 0.000 1.046 269 T CA 1.568 63.730 62.100 0.102 0.000 1.139 269 T CB -0.212 68.738 68.868 0.138 0.000 0.871 269 T HN 0.776 nan 8.240 nan 0.000 0.454 270 G N 0.814 109.678 108.800 0.107 0.000 3.434 270 G HA2 0.586 4.544 3.960 -0.003 0.000 0.197 270 G HA3 0.586 4.544 3.960 -0.003 0.000 0.197 270 G C 0.469 175.337 174.900 -0.054 0.000 1.559 270 G CA -0.253 44.905 45.100 0.096 0.000 0.852 270 G HN 0.614 nan 8.290 nan 0.000 0.682 271 G N -0.632 108.083 108.800 -0.142 0.000 2.651 271 G HA2 0.444 4.403 3.960 -0.003 0.000 0.260 271 G HA3 0.444 4.403 3.960 -0.003 0.000 0.260 271 G C -0.688 173.494 174.900 -1.197 0.000 1.216 271 G CA -0.319 44.326 45.100 -0.760 0.000 0.913 271 G HN 0.261 nan 8.290 nan 0.000 0.535 272 K N 0.599 120.373 120.400 -1.042 0.000 2.250 272 K HA 0.320 4.638 4.320 -0.003 0.000 0.280 272 K C -0.985 175.291 176.600 -0.539 0.000 1.098 272 K CA -0.086 55.849 56.287 -0.587 0.000 0.916 272 K CB 0.314 32.674 32.500 -0.233 0.000 1.209 272 K HN 0.500 nan 8.250 nan 0.000 0.461 273 W N 3.450 124.815 121.300 0.108 0.000 2.894 273 W HA 0.569 5.227 4.660 -0.003 0.000 0.345 273 W C -0.263 176.247 176.519 -0.015 0.000 1.152 273 W CA -1.189 56.197 57.345 0.068 0.000 1.089 273 W CB 0.891 30.395 29.460 0.073 0.000 1.454 273 W HN 0.022 nan 8.180 nan 0.000 0.589 274 I N 2.238 122.922 120.570 0.191 0.000 2.433 274 I HA 0.420 4.588 4.170 -0.003 0.000 0.292 274 I C -0.638 175.562 176.117 0.139 0.000 1.001 274 I CA -1.073 60.165 61.300 -0.104 0.000 1.119 274 I CB 1.196 38.818 38.000 -0.630 0.000 1.289 274 I HN 0.145 nan 8.210 nan 0.000 0.438 275 V N 4.904 124.858 119.914 0.067 0.000 2.604 275 V HA 0.707 4.826 4.120 -0.003 0.000 0.305 275 V C -0.088 176.049 176.094 0.071 0.000 1.043 275 V CA -0.430 61.906 62.300 0.060 0.000 0.888 275 V CB 2.085 33.903 31.823 -0.009 0.000 0.995 275 V HN 0.862 nan 8.190 nan 0.000 0.429 276 S N 2.199 117.954 115.700 0.092 0.000 2.570 276 S HA 0.782 5.250 4.470 -0.003 0.000 0.270 276 S C -0.096 174.538 174.600 0.055 0.000 1.149 276 S CA 0.092 58.340 58.200 0.080 0.000 0.837 276 S CB 1.831 65.118 63.200 0.147 0.000 1.124 276 S HN 1.165 nan 8.310 nan 0.000 0.465 277 G N 0.867 109.698 108.800 0.052 0.000 2.588 277 G HA2 0.618 4.577 3.960 -0.003 0.000 0.281 277 G HA3 0.618 4.577 3.960 -0.003 0.000 0.281 277 G C -0.493 174.483 174.900 0.127 0.000 1.236 277 G CA -0.203 44.932 45.100 0.059 0.000 0.969 277 G HN 0.938 nan 8.290 nan 0.000 0.504 278 S N -2.087 113.688 115.700 0.125 0.000 2.570 278 S HA 0.295 4.764 4.470 -0.003 0.000 0.270 278 S C 0.129 174.792 174.600 0.106 0.000 1.149 278 S CA -0.554 57.734 58.200 0.148 0.000 0.837 278 S CB 1.746 65.070 63.200 0.208 0.000 1.124 278 S HN 0.571 nan 8.310 nan 0.000 0.465 279 E N 0.739 120.998 120.200 0.099 0.000 2.502 279 E HA 0.008 4.356 4.350 -0.003 0.000 0.194 279 E C -0.090 176.564 176.600 0.090 0.000 1.062 279 E CA 0.420 56.880 56.400 0.100 0.000 0.867 279 E CB 0.044 29.826 29.700 0.137 0.000 0.888 279 E HN 0.595 nan 8.360 nan 0.000 0.510 280 D N -0.683 119.782 120.400 0.108 0.000 2.388 280 D HA -0.003 4.635 4.640 -0.003 0.000 0.221 280 D C -0.163 176.200 176.300 0.104 0.000 1.133 280 D CA -0.390 53.675 54.000 0.109 0.000 0.831 280 D CB -0.044 40.839 40.800 0.137 0.000 0.962 280 D HN -0.148 nan 8.370 nan 0.000 0.502 281 N N -0.460 118.296 118.700 0.093 0.000 2.800 281 N HA -0.156 4.583 4.740 -0.003 0.000 0.250 281 N C -0.717 174.860 175.510 0.113 0.000 1.078 281 N CA 0.585 53.691 53.050 0.093 0.000 0.804 281 N CB -1.705 36.837 38.487 0.092 0.000 1.135 281 N HN 0.437 nan 8.380 nan 0.000 0.565 282 L N -0.506 120.782 121.223 0.108 0.000 2.303 282 L HA 0.718 5.057 4.340 -0.003 0.000 0.266 282 L C 0.333 177.218 176.870 0.026 0.000 1.011 282 L CA -1.199 53.655 54.840 0.023 0.000 0.818 282 L CB 1.946 43.955 42.059 -0.084 0.000 1.326 282 L HN -0.252 nan 8.230 nan 0.000 0.435 283 V N 0.952 120.764 119.914 -0.171 0.000 2.370 283 V HA 0.338 4.456 4.120 -0.003 0.000 0.283 283 V C -0.888 175.001 176.094 -0.342 0.000 1.023 283 V CA -0.514 61.660 62.300 -0.210 0.000 0.857 283 V CB 1.075 32.648 31.823 -0.417 0.000 0.985 283 V HN 0.353 nan 8.190 nan 0.000 0.443 284 Y N 4.858 124.895 120.300 -0.439 0.000 2.334 284 Y HA 0.651 5.199 4.550 -0.003 0.000 0.328 284 Y C 0.293 175.739 175.900 -0.757 0.000 1.130 284 Y CA -0.844 56.808 58.100 -0.747 0.000 1.163 284 Y CB 1.458 39.208 38.460 -1.184 0.000 1.207 284 Y HN 0.429 nan 8.280 nan 0.000 0.471 285 I N 3.038 123.209 120.570 -0.665 0.000 2.478 285 I HA 0.257 4.425 4.170 -0.003 0.000 0.287 285 I C -1.128 174.800 176.117 -0.316 0.000 1.042 285 I CA -0.676 60.385 61.300 -0.399 0.000 1.067 285 I CB 1.371 39.095 38.000 -0.460 0.000 1.233 285 I HN 0.426 nan 8.210 nan 0.000 0.431 286 W N 3.611 124.893 121.300 -0.031 0.000 2.706 286 W HA 0.335 4.993 4.660 -0.003 0.000 0.346 286 W C -0.050 176.626 176.519 0.262 0.000 1.071 286 W CA -0.781 56.617 57.345 0.088 0.000 1.206 286 W CB 1.816 31.347 29.460 0.119 0.000 1.413 286 W HN 0.479 nan 8.180 nan 0.000 0.542 287 N N 2.050 121.104 118.700 0.589 0.000 2.442 287 N HA 0.054 4.792 4.740 -0.003 0.000 0.265 287 N C 1.148 176.937 175.510 0.465 0.000 1.138 287 N CA -0.152 53.271 53.050 0.621 0.000 0.956 287 N CB 0.976 39.747 38.487 0.473 0.000 1.067 287 N HN 0.521 nan 8.380 nan 0.000 0.474 288 L N 3.310 124.729 121.223 0.327 0.000 2.042 288 L HA -0.243 4.095 4.340 -0.003 0.000 0.210 288 L C 1.956 178.987 176.870 0.268 0.000 1.076 288 L CA 1.645 56.646 54.840 0.268 0.000 0.749 288 L CB -0.125 42.011 42.059 0.129 0.000 0.893 288 L HN 0.721 nan 8.230 nan 0.000 0.432 289 Q N -0.975 118.921 119.800 0.161 0.000 2.062 289 Q HA -0.139 4.199 4.340 -0.003 0.000 0.196 289 Q C 2.199 178.246 176.000 0.078 0.000 0.967 289 Q CA 2.176 58.032 55.803 0.089 0.000 0.832 289 Q CB -0.158 28.613 28.738 0.055 0.000 0.899 289 Q HN 0.677 nan 8.270 nan 0.000 0.442 290 T N -2.698 111.932 114.554 0.127 0.000 3.043 290 T HA 0.071 4.419 4.350 -0.003 0.000 0.263 290 T C 0.555 175.315 174.700 0.099 0.000 1.094 290 T CA 0.725 62.886 62.100 0.102 0.000 1.127 290 T CB 0.031 68.975 68.868 0.126 0.000 0.905 290 T HN 0.302 nan 8.240 nan 0.000 0.490 291 K N 0.489 121.003 120.400 0.190 0.000 3.500 291 K HA -0.143 4.175 4.320 -0.003 0.000 0.313 291 K C -0.506 176.299 176.600 0.342 0.000 1.338 291 K CA 0.981 57.375 56.287 0.178 0.000 0.963 291 K CB -1.727 30.655 32.500 -0.197 0.000 1.267 291 K HN 0.646 nan 8.250 nan 0.000 0.448 292 E N 0.924 121.315 120.200 0.318 0.000 2.331 292 E HA 0.259 4.607 4.350 -0.003 0.000 0.272 292 E C 0.123 176.923 176.600 0.333 0.000 1.036 292 E CA -0.449 56.121 56.400 0.284 0.000 0.864 292 E CB 0.877 30.682 29.700 0.175 0.000 1.035 292 E HN 0.134 nan 8.360 nan 0.000 0.408 293 I N 3.082 123.782 120.570 0.216 0.000 2.517 293 I HA -0.081 4.088 4.170 -0.003 0.000 0.285 293 I C 1.260 177.317 176.117 -0.100 0.000 1.106 293 I CA -0.011 61.249 61.300 -0.067 0.000 1.402 293 I CB 0.618 38.531 38.000 -0.145 0.000 1.399 293 I HN 0.467 nan 8.210 nan 0.000 0.535 294 V N 2.167 121.968 119.914 -0.189 0.000 3.565 294 V HA 0.256 4.374 4.120 -0.003 0.000 0.260 294 V C 0.299 176.205 176.094 -0.313 0.000 1.231 294 V CA 0.254 62.414 62.300 -0.233 0.000 1.100 294 V CB -0.245 31.370 31.823 -0.348 0.000 0.807 294 V HN 0.897 nan 8.190 nan 0.000 0.454 295 Q N 0.213 119.781 119.800 -0.387 0.000 2.617 295 Q HA 0.442 4.781 4.340 -0.003 0.000 0.270 295 Q C -2.026 173.666 176.000 -0.513 0.000 0.967 295 Q CA -0.626 54.943 55.803 -0.389 0.000 0.887 295 Q CB 1.989 30.517 28.738 -0.350 0.000 1.516 295 Q HN 0.430 nan 8.270 nan 0.000 0.395 296 K N 3.088 123.191 120.400 -0.496 0.000 2.545 296 K HA 0.376 4.694 4.320 -0.003 0.000 0.252 296 K C -1.346 174.969 176.600 -0.475 0.000 0.948 296 K CA -0.881 55.030 56.287 -0.627 0.000 0.827 296 K CB 1.385 33.451 32.500 -0.723 0.000 1.128 296 K HN 0.364 nan 8.250 nan 0.000 0.429 297 L N 3.057 123.950 121.223 -0.550 0.000 2.315 297 L HA 0.226 4.564 4.340 -0.003 0.000 0.283 297 L C 0.430 177.087 176.870 -0.356 0.000 1.089 297 L CA 0.340 54.810 54.840 -0.617 0.000 0.833 297 L CB 0.596 41.886 42.059 -1.280 0.000 1.170 297 L HN 0.550 nan 8.230 nan 0.000 0.442 298 Q N 1.530 121.255 119.800 -0.126 0.000 2.230 298 Q HA 0.599 4.937 4.340 -0.003 0.000 0.253 298 Q C 0.438 176.556 176.000 0.197 0.000 0.919 298 Q CA 0.412 56.225 55.803 0.017 0.000 0.908 298 Q CB 1.451 30.183 28.738 -0.009 0.000 1.245 298 Q HN 0.833 nan 8.270 nan 0.000 0.437 299 G N 2.217 111.110 108.800 0.155 0.000 3.819 299 G HA2 -0.107 3.851 3.960 -0.003 0.000 0.210 299 G HA3 -0.107 3.851 3.960 -0.003 0.000 0.210 299 G C -0.196 174.721 174.900 0.028 0.000 1.018 299 G CA -0.534 44.628 45.100 0.103 0.000 0.882 299 G HN 0.651 nan 8.290 nan 0.000 0.377 300 H N 1.469 120.628 119.070 0.148 0.000 2.757 300 H HA 0.392 4.946 4.556 -0.003 0.000 0.370 300 H C 1.167 176.524 175.328 0.049 0.000 1.172 300 H CA 1.450 57.551 56.048 0.088 0.000 1.426 300 H CB 1.455 31.273 29.762 0.094 0.000 1.438 300 H HN 0.312 nan 8.280 nan 0.000 0.612 301 T N -1.297 113.367 114.554 0.184 0.000 3.215 301 T HA 0.198 4.546 4.350 -0.003 0.000 0.271 301 T C 0.045 174.787 174.700 0.070 0.000 1.012 301 T CA -0.488 61.670 62.100 0.097 0.000 0.899 301 T CB 0.257 69.163 68.868 0.065 0.000 1.089 301 T HN 0.465 nan 8.240 nan 0.000 0.552 302 D N -0.111 120.329 120.400 0.066 0.000 2.725 302 D HA 0.228 4.866 4.640 -0.003 0.000 0.292 302 D C -0.823 175.456 176.300 -0.035 0.000 1.288 302 D CA -0.617 53.387 54.000 0.006 0.000 0.784 302 D CB 1.818 42.604 40.800 -0.023 0.000 1.308 302 D HN -0.045 nan 8.370 nan 0.000 0.429 303 V N 1.092 120.957 119.914 -0.082 0.000 2.625 303 V HA 0.010 4.128 4.120 -0.003 0.000 0.305 303 V C 0.501 176.493 176.094 -0.170 0.000 1.055 303 V CA 0.093 62.322 62.300 -0.119 0.000 1.209 303 V CB 0.518 32.191 31.823 -0.250 0.000 0.877 303 V HN 0.305 nan 8.190 nan 0.000 0.489 304 V N 7.443 127.284 119.914 -0.123 0.000 2.338 304 V HA 0.125 4.243 4.120 -0.003 0.000 0.255 304 V C 0.956 176.988 176.094 -0.103 0.000 1.082 304 V CA 0.050 62.241 62.300 -0.181 0.000 0.951 304 V CB 0.657 32.420 31.823 -0.100 0.000 1.102 304 V HN 0.824 nan 8.190 nan 0.000 0.489 305 I N 3.953 124.447 120.570 -0.127 0.000 2.876 305 I HA 0.093 4.261 4.170 -0.003 0.000 0.264 305 I C 1.042 177.212 176.117 0.089 0.000 1.204 305 I CA 1.058 62.334 61.300 -0.040 0.000 1.485 305 I CB 0.388 38.340 38.000 -0.079 0.000 1.103 305 I HN 0.590 nan 8.210 nan 0.000 0.446 306 S N -1.152 114.561 115.700 0.022 0.000 2.541 306 S HA 0.748 5.216 4.470 -0.003 0.000 0.271 306 S C -0.528 174.040 174.600 -0.054 0.000 1.133 306 S CA -0.060 58.156 58.200 0.027 0.000 0.876 306 S CB 1.094 64.207 63.200 -0.145 0.000 1.105 306 S HN 0.315 nan 8.310 nan 0.000 0.470 307 T N 0.348 114.865 114.554 -0.061 0.000 2.868 307 T HA 0.912 5.260 4.350 -0.003 0.000 0.306 307 T C -0.759 173.935 174.700 -0.010 0.000 1.224 307 T CA -0.604 61.485 62.100 -0.018 0.000 1.012 307 T CB 1.324 70.188 68.868 -0.006 0.000 1.221 307 T HN 1.355 nan 8.240 nan 0.000 0.499 308 A N 0.365 123.242 122.820 0.095 0.000 2.594 308 A HA 0.722 5.040 4.320 -0.003 0.000 0.295 308 A C -0.877 176.951 177.584 0.407 0.000 1.071 308 A CA -0.899 51.264 52.037 0.210 0.000 0.685 308 A CB 1.176 20.269 19.000 0.155 0.000 1.285 308 A HN 1.123 nan 8.150 nan 0.000 0.405 309 C N 1.086 120.609 119.300 0.372 0.000 2.322 309 C HA 0.595 5.053 4.460 -0.003 0.000 0.324 309 C C 0.495 175.544 174.990 0.099 0.000 1.284 309 C CA -0.236 58.947 59.018 0.275 0.000 1.606 309 C CB -0.029 27.842 27.740 0.220 0.000 2.251 309 C HN 1.042 nan 8.230 nan 0.000 0.502 310 H N 5.439 124.275 119.070 -0.390 0.000 2.972 310 H HA 0.073 4.627 4.556 -0.003 0.000 0.343 310 H C -1.051 174.134 175.328 -0.238 0.000 1.054 310 H CA -0.143 55.425 56.048 -0.799 0.000 1.412 310 H CB 0.979 30.272 29.762 -0.782 0.000 1.385 310 H HN 0.464 nan 8.280 nan 0.000 0.600 311 P HA -0.132 nan 4.420 nan 0.000 0.222 311 P C 0.679 177.986 177.300 0.012 0.000 1.147 311 P CA 1.938 64.932 63.100 -0.176 0.000 0.790 311 P CB 0.457 32.018 31.700 -0.231 0.000 0.780 312 T N -5.992 108.689 114.554 0.211 0.000 3.010 312 T HA 0.161 4.510 4.350 -0.003 0.000 0.252 312 T C 0.663 175.485 174.700 0.204 0.000 0.963 312 T CA -0.187 62.039 62.100 0.210 0.000 0.952 312 T CB 0.145 69.118 68.868 0.174 0.000 1.182 312 T HN -0.113 nan 8.240 nan 0.000 0.495 313 E N 2.410 122.767 120.200 0.262 0.000 2.232 313 E HA 0.414 4.762 4.350 -0.003 0.000 0.265 313 E C -0.713 175.931 176.600 0.073 0.000 1.001 313 E CA -0.806 55.604 56.400 0.018 0.000 0.870 313 E CB 0.638 30.213 29.700 -0.208 0.000 1.175 313 E HN 0.200 nan 8.360 nan 0.000 0.407 314 N N 1.800 120.541 118.700 0.068 0.000 3.050 314 N HA 0.142 4.880 4.740 -0.003 0.000 0.289 314 N C -0.522 175.130 175.510 0.236 0.000 1.209 314 N CA 0.216 53.358 53.050 0.154 0.000 1.154 314 N CB -0.038 38.453 38.487 0.007 0.000 1.444 314 N HN 0.255 nan 8.380 nan 0.000 0.529 315 I N 1.981 122.720 120.570 0.282 0.000 2.498 315 I HA 0.449 4.617 4.170 -0.003 0.000 0.290 315 I C 0.262 176.611 176.117 0.386 0.000 1.032 315 I CA -0.569 60.926 61.300 0.326 0.000 1.073 315 I CB 1.938 39.982 38.000 0.074 0.000 1.251 315 I HN 0.011 nan 8.210 nan 0.000 0.426 316 I N 4.308 125.163 120.570 0.475 0.000 2.530 316 I HA 0.653 4.821 4.170 -0.003 0.000 0.297 316 I C 0.028 176.475 176.117 0.550 0.000 1.011 316 I CA -0.668 60.848 61.300 0.361 0.000 1.107 316 I CB 2.329 40.281 38.000 -0.080 0.000 1.285 316 I HN 0.650 nan 8.210 nan 0.000 0.436 317 A N 4.215 127.327 122.820 0.486 0.000 2.342 317 A HA 0.833 5.151 4.320 -0.003 0.000 0.323 317 A C -0.520 177.195 177.584 0.218 0.000 1.125 317 A CA -0.435 51.788 52.037 0.309 0.000 0.785 317 A CB 1.334 20.311 19.000 -0.039 0.000 1.221 317 A HN 0.699 nan 8.150 nan 0.000 0.463 318 S N 0.489 116.359 115.700 0.284 0.000 2.570 318 S HA 0.924 5.392 4.470 -0.003 0.000 0.286 318 S C -0.513 174.176 174.600 0.149 0.000 1.099 318 S CA -0.136 58.208 58.200 0.239 0.000 0.913 318 S CB 1.873 65.346 63.200 0.455 0.000 1.085 318 S HN 2.184 nan 8.310 nan 0.000 0.480 319 A N 0.611 123.385 122.820 -0.075 0.000 2.515 319 A HA 0.980 5.298 4.320 -0.003 0.000 0.298 319 A C -0.390 176.984 177.584 -0.350 0.000 1.059 319 A CA -0.533 51.404 52.037 -0.167 0.000 0.698 319 A CB 1.306 20.231 19.000 -0.126 0.000 1.289 319 A HN 1.800 nan 8.150 nan 0.000 0.404 320 A N 0.960 123.573 122.820 -0.345 0.000 2.387 320 A HA 0.860 5.179 4.320 -0.003 0.000 0.298 320 A C -0.350 177.129 177.584 -0.176 0.000 1.165 320 A CA -0.664 51.183 52.037 -0.316 0.000 0.814 320 A CB 0.593 19.383 19.000 -0.350 0.000 1.357 320 A HN 0.888 nan 8.150 nan 0.000 0.443 321 L N 0.357 121.477 121.223 -0.172 0.000 2.490 321 L HA 0.216 4.554 4.340 -0.003 0.000 0.245 321 L C 2.208 179.032 176.870 -0.076 0.000 1.185 321 L CA -0.155 54.598 54.840 -0.144 0.000 0.813 321 L CB 0.308 42.239 42.059 -0.214 0.000 1.233 321 L HN 1.107 nan 8.230 nan 0.000 0.489 322 E N 0.459 120.625 120.200 -0.055 0.000 2.271 322 E HA -0.392 3.956 4.350 -0.003 0.000 0.209 322 E C 1.116 177.713 176.600 -0.004 0.000 1.046 322 E CA 2.338 58.726 56.400 -0.020 0.000 0.840 322 E CB -0.612 29.082 29.700 -0.010 0.000 0.738 322 E HN 0.821 nan 8.360 nan 0.000 0.470 323 N N 0.360 119.058 118.700 -0.004 0.000 2.515 323 N HA -0.111 4.627 4.740 -0.003 0.000 0.185 323 N C 1.087 176.610 175.510 0.022 0.000 1.109 323 N CA 0.967 54.023 53.050 0.011 0.000 0.903 323 N CB 0.198 38.694 38.487 0.014 0.000 0.969 323 N HN 0.292 nan 8.380 nan 0.000 0.450 324 D N 0.176 120.590 120.400 0.022 0.000 3.234 324 D HA 0.051 4.689 4.640 -0.003 0.000 0.281 324 D C 0.302 176.630 176.300 0.047 0.000 1.405 324 D CA 0.709 54.740 54.000 0.052 0.000 1.115 324 D CB 0.429 41.283 40.800 0.089 0.000 1.198 324 D HN 0.009 nan 8.370 nan 0.000 0.388 325 K N -0.003 120.414 120.400 0.028 0.000 3.547 325 K HA -0.142 4.176 4.320 -0.003 0.000 0.309 325 K C 0.188 176.827 176.600 0.065 0.000 1.324 325 K CA 1.126 57.436 56.287 0.038 0.000 0.988 325 K CB -2.259 30.273 32.500 0.053 0.000 1.261 325 K HN 0.483 nan 8.250 nan 0.000 0.444 326 T N -1.268 113.328 114.554 0.071 0.000 2.948 326 T HA 0.759 5.107 4.350 -0.003 0.000 0.285 326 T C 0.142 174.888 174.700 0.078 0.000 1.019 326 T CA -0.999 61.134 62.100 0.055 0.000 1.013 326 T CB 1.874 70.761 68.868 0.031 0.000 1.117 326 T HN 0.166 nan 8.240 nan 0.000 0.533 327 I N 1.006 121.549 120.570 -0.046 0.000 2.433 327 I HA 0.459 4.628 4.170 -0.003 0.000 0.292 327 I C 0.003 176.072 176.117 -0.080 0.000 1.001 327 I CA -0.883 60.376 61.300 -0.069 0.000 1.119 327 I CB 1.987 39.792 38.000 -0.325 0.000 1.289 327 I HN 0.551 nan 8.210 nan 0.000 0.438 328 K N 6.396 126.819 120.400 0.038 0.000 2.259 328 K HA 0.692 5.010 4.320 -0.003 0.000 0.252 328 K C -1.274 175.243 176.600 -0.138 0.000 0.936 328 K CA -0.682 55.487 56.287 -0.195 0.000 0.810 328 K CB 2.384 34.603 32.500 -0.470 0.000 1.143 328 K HN 0.429 nan 8.250 nan 0.000 0.427 329 L N 2.782 123.870 121.223 -0.226 0.000 2.322 329 L HA 0.518 4.856 4.340 -0.003 0.000 0.281 329 L C -1.263 175.532 176.870 -0.125 0.000 1.014 329 L CA -0.754 54.115 54.840 0.048 0.000 0.815 329 L CB 0.778 42.986 42.059 0.248 0.000 1.247 329 L HN 0.533 nan 8.230 nan 0.000 0.421 330 W N 2.993 124.405 121.300 0.187 0.000 2.864 330 W HA 0.712 5.371 4.660 -0.002 0.000 0.343 330 W C -0.368 176.337 176.519 0.311 0.000 1.109 330 W CA -0.762 56.700 57.345 0.196 0.000 1.192 330 W CB 1.552 31.127 29.460 0.192 0.000 1.426 330 W HN 0.220 nan 8.180 nan 0.000 0.529 331 K N 1.252 121.898 120.400 0.411 0.000 2.502 331 K HA 0.694 5.012 4.320 -0.003 0.000 0.257 331 K C -1.087 175.438 176.600 -0.126 0.000 0.938 331 K CA -0.559 55.820 56.287 0.154 0.000 0.819 331 K CB 1.966 34.517 32.500 0.084 0.000 1.333 331 K HN 0.475 nan 8.250 nan 0.000 0.434 332 S N 2.971 118.407 115.700 -0.439 0.000 2.541 332 S HA 0.698 5.166 4.470 -0.003 0.000 0.280 332 S C -1.190 173.252 174.600 -0.263 0.000 1.112 332 S CA -0.401 57.529 58.200 -0.450 0.000 0.925 332 S CB 1.528 64.233 63.200 -0.826 0.000 1.067 332 S HN 0.844 nan 8.310 nan 0.000 0.479 333 D N 0.000 120.306 120.400 -0.156 0.000 6.856 333 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 333 D CA 0.000 53.947 54.000 -0.087 0.000 0.868 333 D CB 0.000 40.759 40.800 -0.068 0.000 0.688 333 D HN 0.000 nan 8.370 nan 0.000 0.683