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 2h6n_1_B 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 WKSDC 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 0.000 177.453 177.300 0.255 0.000 1.155 30 P CA 0.000 63.197 63.100 0.162 0.000 0.800 30 P CB 0.000 31.834 31.700 0.223 0.000 0.726 31 V N -1.042 118.999 119.914 0.212 0.000 2.488 31 V HA 0.203 4.324 4.120 0.001 0.000 0.246 31 V C 0.600 176.850 176.094 0.260 0.000 1.046 31 V CA 1.188 63.620 62.300 0.219 0.000 1.053 31 V CB -0.650 31.243 31.823 0.118 0.000 0.679 31 V HN 0.535 nan 8.190 nan 0.000 0.458 32 K N 0.991 121.492 120.400 0.169 0.000 2.523 32 K HA 0.554 4.875 4.320 0.001 0.000 0.257 32 K C -2.963 173.597 176.600 -0.066 0.000 0.932 32 K CA -1.753 54.493 56.287 -0.068 0.000 0.812 32 K CB 2.749 35.188 32.500 -0.102 0.000 1.326 32 K HN 0.082 nan 8.250 nan 0.000 0.433 33 P HA 0.127 nan 4.420 nan 0.000 0.277 33 P C -1.091 176.115 177.300 -0.156 0.000 1.271 33 P CA -0.475 62.533 63.100 -0.153 0.000 0.795 33 P CB 0.452 32.015 31.700 -0.228 0.000 1.101 34 N N -1.538 117.054 118.700 -0.180 0.000 2.610 34 N HA 0.123 4.864 4.740 0.001 0.000 0.307 34 N C -0.813 174.631 175.510 -0.110 0.000 1.813 34 N CA -0.667 52.311 53.050 -0.121 0.000 0.901 34 N CB -0.398 38.038 38.487 -0.085 0.000 1.354 34 N HN 0.134 nan 8.380 nan 0.000 0.491 35 Y N 1.794 122.063 120.300 -0.051 0.000 2.805 35 Y HA 0.084 4.635 4.550 0.001 0.000 0.331 35 Y C 0.788 176.754 175.900 0.110 0.000 1.241 35 Y CA 0.205 58.322 58.100 0.029 0.000 1.546 35 Y CB 0.435 38.863 38.460 -0.053 0.000 1.248 35 Y HN 0.408 nan 8.280 nan 0.000 0.559 36 A N 4.175 127.184 122.820 0.314 0.000 2.386 36 A HA 0.598 4.919 4.320 0.001 0.000 0.311 36 A C -1.426 176.318 177.584 0.267 0.000 1.068 36 A CA -0.954 51.241 52.037 0.264 0.000 0.743 36 A CB 1.104 20.153 19.000 0.082 0.000 1.258 36 A HN 0.671 nan 8.150 nan 0.000 0.429 37 L N 1.671 122.963 121.223 0.115 0.000 2.462 37 L HA 0.303 4.644 4.340 0.001 0.000 0.272 37 L C 0.787 177.462 176.870 -0.325 0.000 1.166 37 L CA 0.699 55.320 54.840 -0.365 0.000 0.880 37 L CB 0.258 41.951 42.059 -0.611 0.000 1.142 37 L HN 0.732 nan 8.230 nan 0.000 0.473 38 K N 4.486 124.653 120.400 -0.388 0.000 2.329 38 K HA 0.303 4.624 4.320 0.001 0.000 0.198 38 K C -0.535 175.488 176.600 -0.962 0.000 1.085 38 K CA 0.731 56.666 56.287 -0.587 0.000 0.961 38 K CB 0.395 32.638 32.500 -0.430 0.000 0.971 38 K HN 0.450 nan 8.250 nan 0.000 0.502 39 F N 0.061 119.879 119.950 -0.220 0.000 2.619 39 F HA 0.306 4.834 4.527 0.001 0.000 0.308 39 F C -0.363 175.271 175.800 -0.277 0.000 1.097 39 F CA -0.825 57.062 58.000 -0.188 0.000 0.953 39 F CB 2.134 41.069 39.000 -0.108 0.000 1.287 39 F HN -0.396 nan 8.300 nan 0.000 0.446 40 T N 3.697 118.225 114.554 -0.042 0.000 2.792 40 T HA 0.627 4.977 4.350 0.001 0.000 0.280 40 T C -1.075 173.560 174.700 -0.108 0.000 0.990 40 T CA -0.471 61.547 62.100 -0.136 0.000 0.960 40 T CB 1.039 69.813 68.868 -0.157 0.000 0.939 40 T HN 0.179 nan 8.240 nan 0.000 0.439 41 L N 3.449 124.533 121.223 -0.232 0.000 2.295 41 L HA 0.701 5.042 4.340 0.001 0.000 0.281 41 L C 0.309 176.998 176.870 -0.302 0.000 1.018 41 L CA -0.516 54.072 54.840 -0.420 0.000 0.841 41 L CB 0.565 42.000 42.059 -1.039 0.000 1.218 41 L HN 0.797 nan 8.230 nan 0.000 0.424 42 A N 1.445 124.227 122.820 -0.063 0.000 2.320 42 A HA 0.910 5.231 4.320 0.001 0.000 0.334 42 A C 0.797 178.482 177.584 0.168 0.000 1.147 42 A CA 0.413 52.473 52.037 0.040 0.000 0.820 42 A CB 1.442 20.455 19.000 0.022 0.000 1.218 42 A HN 0.854 nan 8.150 nan 0.000 0.482 43 G N -0.373 108.499 108.800 0.121 0.000 3.758 43 G HA2 0.004 3.965 3.960 0.001 0.000 0.206 43 G HA3 0.004 3.965 3.960 0.001 0.000 0.206 43 G C 0.150 175.021 174.900 -0.049 0.000 0.946 43 G CA -0.335 44.767 45.100 0.003 0.000 0.885 43 G HN 0.763 nan 8.290 nan 0.000 0.392 44 H N 1.556 120.700 119.070 0.124 0.000 2.790 44 H HA 0.344 4.901 4.556 0.001 0.000 0.358 44 H C 1.536 176.879 175.328 0.025 0.000 1.103 44 H CA 1.408 57.497 56.048 0.068 0.000 1.426 44 H CB 1.583 31.396 29.762 0.086 0.000 1.424 44 H HN 0.324 nan 8.280 nan 0.000 0.599 45 T N -0.559 114.086 114.554 0.151 0.000 3.054 45 T HA 0.279 4.629 4.350 0.001 0.000 0.255 45 T C 0.573 175.303 174.700 0.051 0.000 1.035 45 T CA -0.160 61.981 62.100 0.069 0.000 0.941 45 T CB 0.873 69.762 68.868 0.035 0.000 1.026 45 T HN 0.344 nan 8.240 nan 0.000 0.533 46 K N 0.301 120.733 120.400 0.054 0.000 2.399 46 K HA 0.756 5.077 4.320 0.001 0.000 0.260 46 K C -0.634 175.960 176.600 -0.009 0.000 1.049 46 K CA -1.127 55.167 56.287 0.013 0.000 0.890 46 K CB 1.855 34.350 32.500 -0.008 0.000 1.430 46 K HN 0.127 nan 8.250 nan 0.000 0.459 47 A N 1.035 123.834 122.820 -0.034 0.000 2.603 47 A HA 0.079 4.400 4.320 0.001 0.000 0.235 47 A C 0.142 177.655 177.584 -0.119 0.000 1.035 47 A CA 0.041 52.040 52.037 -0.064 0.000 0.755 47 A CB -0.286 18.673 19.000 -0.068 0.000 0.954 47 A HN 0.339 nan 8.150 nan 0.000 0.511 48 V N 3.074 122.908 119.914 -0.132 0.000 2.775 48 V HA 0.267 4.388 4.120 0.001 0.000 0.299 48 V C 1.422 177.424 176.094 -0.153 0.000 1.062 48 V CA 0.729 62.906 62.300 -0.205 0.000 1.063 48 V CB 1.322 33.063 31.823 -0.138 0.000 0.994 48 V HN 1.223 nan 8.190 nan 0.000 0.483 49 S N 1.142 116.749 115.700 -0.156 0.000 2.564 49 S HA 0.243 4.713 4.470 0.001 0.000 0.231 49 S C 0.627 175.226 174.600 -0.002 0.000 1.067 49 S CA 0.294 58.448 58.200 -0.077 0.000 0.908 49 S CB 0.552 63.688 63.200 -0.106 0.000 0.809 49 S HN 0.714 nan 8.310 nan 0.000 0.491 50 S N 0.465 116.105 115.700 -0.100 0.000 2.535 50 S HA 0.609 5.080 4.470 0.001 0.000 0.272 50 S C -1.435 173.030 174.600 -0.224 0.000 1.149 50 S CA -0.372 57.685 58.200 -0.239 0.000 0.888 50 S CB 1.607 64.687 63.200 -0.200 0.000 1.110 50 S HN 0.985 nan 8.310 nan 0.000 0.463 51 V N 1.835 121.567 119.914 -0.303 0.000 2.735 51 V HA 0.885 5.006 4.120 0.001 0.000 0.310 51 V C -1.324 174.651 176.094 -0.198 0.000 1.061 51 V CA -0.775 61.409 62.300 -0.192 0.000 0.913 51 V CB 1.940 33.649 31.823 -0.191 0.000 1.005 51 V HN 0.750 nan 8.190 nan 0.000 0.428 52 K N 3.379 123.750 120.400 -0.049 0.000 2.535 52 K HA 0.543 4.864 4.320 0.001 0.000 0.251 52 K C -1.514 175.218 176.600 0.219 0.000 0.942 52 K CA -0.260 56.099 56.287 0.120 0.000 0.798 52 K CB 2.407 35.101 32.500 0.323 0.000 1.267 52 K HN 0.688 nan 8.250 nan 0.000 0.434 53 F N 1.546 121.602 119.950 0.176 0.000 2.429 53 F HA 0.090 4.618 4.527 0.001 0.000 0.348 53 F C 1.551 177.088 175.800 -0.437 0.000 1.109 53 F CA 0.084 58.063 58.000 -0.035 0.000 1.232 53 F CB 0.796 39.715 39.000 -0.135 0.000 1.157 53 F HN 0.418 nan 8.300 nan 0.000 0.564 54 S N 3.011 118.248 115.700 -0.772 0.000 2.568 54 S HA 0.132 4.603 4.470 0.001 0.000 0.282 54 S C -1.968 172.269 174.600 -0.605 0.000 1.338 54 S CA -1.037 56.249 58.200 -1.522 0.000 1.045 54 S CB 0.953 63.204 63.200 -1.583 0.000 0.873 54 S HN 0.401 nan 8.310 nan 0.000 0.516 55 P HA -0.139 nan 4.420 nan 0.000 0.218 55 P C 0.952 178.136 177.300 -0.193 0.000 1.146 55 P CA 1.322 64.307 63.100 -0.191 0.000 0.813 55 P CB -0.209 31.442 31.700 -0.082 0.000 0.778 56 N N -1.302 117.268 118.700 -0.217 0.000 2.461 56 N HA 0.047 4.787 4.740 0.001 0.000 0.188 56 N C 1.286 176.684 175.510 -0.186 0.000 1.134 56 N CA 0.886 53.843 53.050 -0.154 0.000 0.878 56 N CB -1.139 37.290 38.487 -0.097 0.000 0.972 56 N HN 0.158 nan 8.380 nan 0.000 0.456 57 G N -0.004 108.609 108.800 -0.313 0.000 2.184 57 G HA2 -0.344 3.617 3.960 0.001 0.000 0.264 57 G HA3 -0.344 3.617 3.960 0.001 0.000 0.264 57 G C 0.777 175.515 174.900 -0.269 0.000 0.975 57 G CA 0.537 45.413 45.100 -0.372 0.000 0.642 57 G HN 0.490 nan 8.290 nan 0.000 0.536 58 E N -1.416 118.529 120.200 -0.426 0.000 2.230 58 E HA 0.122 4.473 4.350 0.001 0.000 0.192 58 E C 0.595 176.624 176.600 -0.951 0.000 0.987 58 E CA 0.586 56.511 56.400 -0.791 0.000 0.841 58 E CB 0.218 29.216 29.700 -1.170 0.000 0.783 58 E HN 0.716 nan 8.360 nan 0.000 0.481 59 W N 0.230 121.474 121.300 -0.093 0.000 2.962 59 W HA 0.495 5.156 4.660 0.001 0.000 0.341 59 W C -0.941 175.659 176.519 0.135 0.000 1.155 59 W CA -1.052 56.312 57.345 0.032 0.000 1.165 59 W CB 1.041 30.546 29.460 0.074 0.000 1.435 59 W HN -0.194 nan 8.180 nan 0.000 0.546 60 L N 2.447 123.984 121.223 0.523 0.000 2.362 60 L HA 0.876 5.217 4.340 0.001 0.000 0.275 60 L C -0.467 176.737 176.870 0.557 0.000 0.998 60 L CA -0.595 54.445 54.840 0.333 0.000 0.820 60 L CB 1.310 43.381 42.059 0.019 0.000 1.270 60 L HN 0.516 nan 8.230 nan 0.000 0.415 61 A N 3.069 126.210 122.820 0.536 0.000 2.324 61 A HA 0.835 5.155 4.320 0.001 0.000 0.330 61 A C -0.573 177.139 177.584 0.214 0.000 1.165 61 A CA -0.127 52.088 52.037 0.296 0.000 0.813 61 A CB 0.964 19.932 19.000 -0.052 0.000 1.197 61 A HN 0.810 nan 8.150 nan 0.000 0.484 62 S N 1.037 116.898 115.700 0.268 0.000 2.542 62 S HA 0.826 5.296 4.470 0.001 0.000 0.293 62 S C -0.253 174.427 174.600 0.133 0.000 1.089 62 S CA -0.092 58.248 58.200 0.235 0.000 0.961 62 S CB 1.537 65.034 63.200 0.495 0.000 1.062 62 S HN 1.555 nan 8.310 nan 0.000 0.483 63 S N 0.859 116.535 115.700 -0.039 0.000 2.648 63 S HA 0.893 5.364 4.470 0.001 0.000 0.305 63 S C -0.426 173.991 174.600 -0.305 0.000 1.094 63 S CA -0.704 57.423 58.200 -0.122 0.000 0.983 63 S CB 1.565 64.704 63.200 -0.102 0.000 1.101 63 S HN 1.239 nan 8.310 nan 0.000 0.514 64 S N -0.500 115.021 115.700 -0.298 0.000 2.570 64 S HA 0.640 5.111 4.470 0.001 0.000 0.270 64 S C 0.715 175.208 174.600 -0.178 0.000 1.149 64 S CA -0.195 57.798 58.200 -0.346 0.000 0.837 64 S CB 1.018 63.827 63.200 -0.651 0.000 1.124 64 S HN 1.488 nan 8.310 nan 0.000 0.465 65 A N 1.554 124.286 122.820 -0.146 0.000 2.131 65 A HA -0.052 4.269 4.320 0.001 0.000 0.220 65 A C 1.325 178.872 177.584 -0.063 0.000 1.158 65 A CA 2.002 53.977 52.037 -0.103 0.000 0.665 65 A CB -0.908 18.041 19.000 -0.084 0.000 0.795 65 A HN 0.916 nan 8.150 nan 0.000 0.460 66 D N -1.171 119.206 120.400 -0.038 0.000 2.352 66 D HA -0.047 4.594 4.640 0.001 0.000 0.232 66 D C 0.590 176.904 176.300 0.023 0.000 1.055 66 D CA 0.580 54.588 54.000 0.013 0.000 0.891 66 D CB -0.478 40.365 40.800 0.072 0.000 0.897 66 D HN 0.535 nan 8.370 nan 0.000 0.529 67 K N -1.609 118.792 120.400 0.002 0.000 3.512 67 K HA -0.152 4.169 4.320 0.001 0.000 0.309 67 K C -0.313 176.317 176.600 0.049 0.000 1.350 67 K CA 0.613 56.918 56.287 0.031 0.000 0.960 67 K CB -1.920 30.612 32.500 0.053 0.000 1.290 67 K HN 0.291 nan 8.250 nan 0.000 0.454 68 L N 1.087 122.336 121.223 0.044 0.000 2.333 68 L HA 0.622 4.963 4.340 0.001 0.000 0.269 68 L C 0.203 177.101 176.870 0.047 0.000 1.010 68 L CA -1.224 53.636 54.840 0.034 0.000 0.818 68 L CB 1.535 43.637 42.059 0.072 0.000 1.306 68 L HN -0.024 nan 8.230 nan 0.000 0.430 69 I N 1.686 122.197 120.570 -0.097 0.000 2.404 69 I HA 0.373 4.544 4.170 0.001 0.000 0.293 69 I C -0.356 175.685 176.117 -0.127 0.000 0.992 69 I CA -0.487 60.740 61.300 -0.121 0.000 1.149 69 I CB 1.693 39.466 38.000 -0.378 0.000 1.315 69 I HN 0.496 nan 8.210 nan 0.000 0.446 70 K N 6.116 126.501 120.400 -0.026 0.000 2.318 70 K HA 0.660 4.981 4.320 0.001 0.000 0.249 70 K C -1.225 175.166 176.600 -0.348 0.000 0.942 70 K CA -0.826 55.302 56.287 -0.265 0.000 0.808 70 K CB 2.482 34.752 32.500 -0.383 0.000 1.189 70 K HN 0.323 nan 8.250 nan 0.000 0.428 71 I N 1.882 122.082 120.570 -0.616 0.000 2.474 71 I HA 0.428 4.598 4.170 0.001 0.000 0.294 71 I C -1.014 174.771 176.117 -0.554 0.000 1.005 71 I CA -0.816 60.245 61.300 -0.398 0.000 1.113 71 I CB 0.939 38.690 38.000 -0.416 0.000 1.289 71 I HN 0.606 nan 8.210 nan 0.000 0.436 72 W N 2.709 124.066 121.300 0.094 0.000 3.033 72 W HA 0.659 5.320 4.660 0.001 0.000 0.336 72 W C 0.421 177.127 176.519 0.311 0.000 1.173 72 W CA -1.050 56.378 57.345 0.138 0.000 1.185 72 W CB 1.172 30.698 29.460 0.110 0.000 1.425 72 W HN 0.653 nan 8.180 nan 0.000 0.536 73 G N 0.597 109.683 108.800 0.477 0.000 2.365 73 G HA2 0.393 4.354 3.960 0.001 0.000 0.249 73 G HA3 0.393 4.354 3.960 0.001 0.000 0.249 73 G C 0.739 175.704 174.900 0.109 0.000 1.288 73 G CA 0.140 45.402 45.100 0.270 0.000 0.887 73 G HN 0.813 nan 8.290 nan 0.000 0.524 74 A N 2.539 125.327 122.820 -0.053 0.000 2.015 74 A HA 0.025 4.346 4.320 0.001 0.000 0.219 74 A C 1.718 179.164 177.584 -0.231 0.000 1.163 74 A CA 1.156 53.156 52.037 -0.061 0.000 0.646 74 A CB -0.233 18.668 19.000 -0.166 0.000 0.806 74 A HN 0.733 nan 8.150 nan 0.000 0.448 75 Y N -0.039 120.257 120.300 -0.007 0.000 2.479 75 Y HA 0.068 4.619 4.550 0.001 0.000 0.283 75 Y C 1.622 177.449 175.900 -0.122 0.000 1.109 75 Y CA 0.673 58.746 58.100 -0.045 0.000 1.239 75 Y CB 0.100 38.514 38.460 -0.076 0.000 1.108 75 Y HN 0.537 nan 8.280 nan 0.000 0.548 76 D N -2.418 117.876 120.400 -0.177 0.000 2.469 76 D HA 0.198 4.838 4.640 0.001 0.000 0.213 76 D C 1.762 177.401 176.300 -1.101 0.000 1.135 76 D CA 0.559 54.161 54.000 -0.662 0.000 0.834 76 D CB 0.011 40.667 40.800 -0.239 0.000 1.009 76 D HN 0.212 nan 8.370 nan 0.000 0.507 77 G N 0.785 109.260 108.800 -0.542 0.000 2.166 77 G HA2 -0.352 3.609 3.960 0.001 0.000 0.260 77 G HA3 -0.352 3.609 3.960 0.001 0.000 0.260 77 G C 0.130 175.055 174.900 0.042 0.000 0.986 77 G CA 0.314 45.252 45.100 -0.271 0.000 0.683 77 G HN 0.425 nan 8.290 nan 0.000 0.527 78 K N -0.227 120.207 120.400 0.056 0.000 2.368 78 K HA 0.311 4.632 4.320 0.001 0.000 0.282 78 K C 0.361 177.162 176.600 0.334 0.000 1.035 78 K CA -0.743 55.658 56.287 0.190 0.000 0.973 78 K CB 0.578 33.144 32.500 0.111 0.000 0.957 78 K HN 0.167 nan 8.250 nan 0.000 0.474 79 F N 2.922 122.997 119.950 0.208 0.000 2.602 79 F HA -0.102 4.426 4.527 0.001 0.000 0.385 79 F C 1.249 176.978 175.800 -0.118 0.000 1.063 79 F CA 0.495 58.447 58.000 -0.079 0.000 1.233 79 F CB 0.650 39.528 39.000 -0.203 0.000 1.067 79 F HN 0.638 nan 8.300 nan 0.000 0.564 80 E N 4.382 123.979 120.200 -1.004 0.000 2.134 80 E HA 0.173 4.524 4.350 0.001 0.000 0.194 80 E C -0.652 175.258 176.600 -1.149 0.000 0.937 80 E CA 0.747 56.671 56.400 -0.793 0.000 0.874 80 E CB 0.209 29.594 29.700 -0.526 0.000 0.853 80 E HN 0.641 nan 8.360 nan 0.000 0.471 81 K N -1.624 117.896 120.400 -1.466 0.000 2.597 81 K HA 0.431 4.752 4.320 0.001 0.000 0.282 81 K C -1.427 174.761 176.600 -0.686 0.000 0.975 81 K CA -0.803 54.898 56.287 -0.977 0.000 0.867 81 K CB 1.450 33.628 32.500 -0.537 0.000 1.465 81 K HN -0.113 nan 8.250 nan 0.000 0.417 82 T N 2.034 116.457 114.554 -0.217 0.000 2.824 82 T HA 0.497 4.848 4.350 0.001 0.000 0.280 82 T C -0.270 174.290 174.700 -0.233 0.000 0.995 82 T CA -0.629 61.389 62.100 -0.138 0.000 1.009 82 T CB 0.415 69.279 68.868 -0.006 0.000 0.955 82 T HN 0.394 nan 8.240 nan 0.000 0.452 83 I N 3.401 123.773 120.570 -0.329 0.000 2.389 83 I HA 0.427 4.598 4.170 0.001 0.000 0.288 83 I C 0.287 176.105 176.117 -0.498 0.000 0.999 83 I CA -0.579 60.427 61.300 -0.489 0.000 1.129 83 I CB 1.497 39.038 38.000 -0.765 0.000 1.288 83 I HN 0.662 nan 8.210 nan 0.000 0.444 84 S N 3.177 118.677 115.700 -0.333 0.000 2.599 84 S HA 0.936 5.407 4.470 0.001 0.000 0.294 84 S C 0.180 174.820 174.600 0.068 0.000 1.094 84 S CA 0.025 58.145 58.200 -0.134 0.000 0.931 84 S CB 2.485 65.654 63.200 -0.050 0.000 1.093 84 S HN 0.967 nan 8.310 nan 0.000 0.488 85 G N 0.083 108.979 108.800 0.161 0.000 3.511 85 G HA2 0.001 3.962 3.960 0.001 0.000 0.218 85 G HA3 0.001 3.962 3.960 0.001 0.000 0.218 85 G C -0.145 174.835 174.900 0.133 0.000 1.001 85 G CA -0.571 44.656 45.100 0.212 0.000 0.877 85 G HN 0.770 nan 8.290 nan 0.000 0.450 86 H N 1.475 120.684 119.070 0.232 0.000 2.871 86 H HA 0.244 4.800 4.556 0.001 0.000 0.355 86 H C 0.941 176.313 175.328 0.073 0.000 1.092 86 H CA 0.516 56.646 56.048 0.136 0.000 1.420 86 H CB 1.302 31.143 29.762 0.130 0.000 1.400 86 H HN 0.093 nan 8.280 nan 0.000 0.604 87 K N 2.369 122.893 120.400 0.206 0.000 2.356 87 K HA 0.194 4.514 4.320 0.001 0.000 0.195 87 K C 0.579 177.227 176.600 0.080 0.000 1.037 87 K CA 0.389 56.743 56.287 0.112 0.000 1.014 87 K CB 0.706 33.259 32.500 0.088 0.000 0.815 87 K HN 0.391 nan 8.250 nan 0.000 0.507 88 L N -1.390 119.878 121.223 0.075 0.000 2.389 88 L HA 0.417 4.758 4.340 0.001 0.000 0.249 88 L C 0.474 177.319 176.870 -0.041 0.000 1.083 88 L CA -1.334 53.509 54.840 0.006 0.000 0.876 88 L CB 1.185 43.237 42.059 -0.012 0.000 1.489 88 L HN -0.055 nan 8.230 nan 0.000 0.412 89 G N 0.299 109.042 108.800 -0.095 0.000 2.647 89 G HA2 0.360 4.320 3.960 0.001 0.000 0.234 89 G HA3 0.360 4.320 3.960 0.001 0.000 0.234 89 G C -0.618 174.170 174.900 -0.187 0.000 1.252 89 G CA -0.171 44.852 45.100 -0.128 0.000 0.846 89 G HN 0.353 nan 8.290 nan 0.000 0.589 90 I N 0.383 120.845 120.570 -0.181 0.000 2.378 90 I HA 0.168 4.339 4.170 0.001 0.000 0.291 90 I C 0.837 176.838 176.117 -0.194 0.000 0.992 90 I CA -0.415 60.757 61.300 -0.215 0.000 1.154 90 I CB 2.201 40.103 38.000 -0.163 0.000 1.315 90 I HN 0.454 nan 8.210 nan 0.000 0.448 91 S N 2.454 118.023 115.700 -0.218 0.000 2.503 91 S HA 0.103 4.574 4.470 0.001 0.000 0.215 91 S C 0.003 174.503 174.600 -0.167 0.000 1.003 91 S CA 0.301 58.337 58.200 -0.274 0.000 0.910 91 S CB -0.027 62.864 63.200 -0.516 0.000 0.790 91 S HN 0.706 nan 8.310 nan 0.000 0.514 92 D N -0.645 119.705 120.400 -0.082 0.000 2.654 92 D HA 0.506 5.147 4.640 0.001 0.000 0.231 92 D C -1.711 174.602 176.300 0.022 0.000 1.239 92 D CA -0.277 53.746 54.000 0.039 0.000 0.790 92 D CB 2.192 43.063 40.800 0.119 0.000 1.480 92 D HN -0.065 nan 8.370 nan 0.000 0.442 93 V N 0.609 120.543 119.914 0.032 0.000 3.049 93 V HA 0.974 5.094 4.120 0.001 0.000 0.309 93 V C -1.529 174.602 176.094 0.061 0.000 1.148 93 V CA -0.123 62.185 62.300 0.014 0.000 0.990 93 V CB 1.713 33.490 31.823 -0.078 0.000 1.039 93 V HN 0.862 nan 8.190 nan 0.000 0.430 94 A N 4.259 127.133 122.820 0.091 0.000 2.572 94 A HA 0.841 5.162 4.320 0.001 0.000 0.295 94 A C -2.003 175.755 177.584 0.290 0.000 1.072 94 A CA -0.602 51.583 52.037 0.246 0.000 0.691 94 A CB 1.293 20.514 19.000 0.369 0.000 1.291 94 A HN 0.859 nan 8.150 nan 0.000 0.404 95 W N 1.387 122.880 121.300 0.321 0.000 2.512 95 W HA 0.544 5.204 4.660 0.000 0.000 0.335 95 W C 0.981 177.450 176.519 -0.084 0.000 1.088 95 W CA 0.176 57.616 57.345 0.158 0.000 1.236 95 W CB 1.781 31.306 29.460 0.108 0.000 1.307 95 W HN 0.856 nan 8.180 nan 0.000 0.567 96 S N 0.313 115.794 115.700 -0.364 0.000 2.600 96 S HA 0.122 4.593 4.470 0.001 0.000 0.265 96 S C 0.922 175.431 174.600 -0.153 0.000 1.325 96 S CA -0.405 57.343 58.200 -0.754 0.000 1.002 96 S CB 1.321 63.961 63.200 -0.932 0.000 0.921 96 S HN 0.453 nan 8.310 nan 0.000 0.554 97 S N 1.179 116.801 115.700 -0.129 0.000 2.399 97 S HA -0.111 4.360 4.470 0.001 0.000 0.231 97 S C 1.372 175.957 174.600 -0.025 0.000 1.022 97 S CA 1.370 59.550 58.200 -0.032 0.000 0.983 97 S CB -0.594 62.590 63.200 -0.025 0.000 0.803 97 S HN 0.958 nan 8.310 nan 0.000 0.480 98 D N 0.394 120.773 120.400 -0.034 0.000 2.340 98 D HA 0.116 4.757 4.640 0.001 0.000 0.220 98 D C 0.401 176.723 176.300 0.038 0.000 1.039 98 D CA 0.408 54.406 54.000 -0.003 0.000 0.866 98 D CB -0.462 40.336 40.800 -0.003 0.000 0.913 98 D HN 0.107 nan 8.370 nan 0.000 0.523 99 S N -0.778 114.965 115.700 0.072 0.000 3.380 99 S HA -0.208 4.262 4.470 0.001 0.000 0.300 99 S C 0.839 175.632 174.600 0.322 0.000 1.255 99 S CA 0.866 59.186 58.200 0.199 0.000 0.963 99 S CB -1.647 61.573 63.200 0.034 0.000 1.106 99 S HN 0.448 nan 8.310 nan 0.000 0.629 100 N N 0.153 118.959 118.700 0.176 0.000 2.356 100 N HA 0.316 5.057 4.740 0.001 0.000 0.178 100 N C 0.267 175.842 175.510 0.108 0.000 1.075 100 N CA 0.557 53.688 53.050 0.134 0.000 0.889 100 N CB 0.221 38.749 38.487 0.068 0.000 0.999 100 N HN 0.502 nan 8.380 nan 0.000 0.464 101 L N 0.653 121.919 121.223 0.071 0.000 2.341 101 L HA 0.549 4.890 4.340 0.001 0.000 0.267 101 L C -0.649 176.262 176.870 0.068 0.000 1.009 101 L CA -0.721 54.159 54.840 0.066 0.000 0.819 101 L CB 2.407 44.498 42.059 0.053 0.000 1.323 101 L HN -0.250 nan 8.230 nan 0.000 0.425 102 L N 1.840 123.147 121.223 0.140 0.000 2.341 102 L HA 0.707 5.047 4.340 0.001 0.000 0.267 102 L C -0.739 176.378 176.870 0.413 0.000 1.009 102 L CA -0.859 54.060 54.840 0.131 0.000 0.819 102 L CB 2.545 44.505 42.059 -0.165 0.000 1.323 102 L HN 0.283 nan 8.230 nan 0.000 0.425 103 V N 1.359 121.494 119.914 0.368 0.000 2.680 103 V HA 0.768 4.889 4.120 0.001 0.000 0.309 103 V C -0.540 175.667 176.094 0.189 0.000 1.052 103 V CA -0.158 62.250 62.300 0.179 0.000 0.908 103 V CB 2.305 34.024 31.823 -0.175 0.000 1.001 103 V HN 0.878 nan 8.190 nan 0.000 0.431 104 S N 5.016 120.869 115.700 0.256 0.000 2.526 104 S HA 0.922 5.393 4.470 0.001 0.000 0.293 104 S C -0.540 174.140 174.600 0.133 0.000 1.092 104 S CA -0.298 58.051 58.200 0.249 0.000 0.980 104 S CB 1.875 65.377 63.200 0.503 0.000 1.048 104 S HN 1.649 nan 8.310 nan 0.000 0.483 105 A N 1.467 124.287 122.820 -0.000 0.000 2.287 105 A HA 0.820 5.141 4.320 0.001 0.000 0.317 105 A C -0.077 177.391 177.584 -0.194 0.000 1.220 105 A CA -0.673 51.329 52.037 -0.058 0.000 0.835 105 A CB 1.177 20.172 19.000 -0.008 0.000 1.180 105 A HN 0.981 nan 8.150 nan 0.000 0.500 106 S N 0.854 116.408 115.700 -0.244 0.000 2.566 106 S HA 0.429 4.899 4.470 0.001 0.000 0.298 106 S C 0.052 174.582 174.600 -0.118 0.000 1.083 106 S CA -0.548 57.447 58.200 -0.341 0.000 0.978 106 S CB 1.232 63.977 63.200 -0.758 0.000 1.073 106 S HN 0.588 nan 8.310 nan 0.000 0.491 107 D N 1.647 121.964 120.400 -0.140 0.000 2.309 107 D HA -0.071 4.569 4.640 0.001 0.000 0.212 107 D C 1.107 177.482 176.300 0.124 0.000 0.968 107 D CA 1.040 55.007 54.000 -0.056 0.000 0.882 107 D CB -0.187 40.415 40.800 -0.331 0.000 0.918 107 D HN 0.778 nan 8.370 nan 0.000 0.503 108 D N 0.346 120.783 120.400 0.062 0.000 2.371 108 D HA -0.120 4.521 4.640 0.001 0.000 0.234 108 D C 0.389 176.765 176.300 0.127 0.000 1.049 108 D CA 0.220 54.288 54.000 0.112 0.000 0.907 108 D CB -0.201 40.681 40.800 0.137 0.000 0.891 108 D HN 0.094 nan 8.370 nan 0.000 0.531 109 K N -1.804 118.677 120.400 0.136 0.000 3.512 109 K HA -0.156 4.164 4.320 0.001 0.000 0.309 109 K C 0.020 176.717 176.600 0.162 0.000 1.350 109 K CA 1.287 57.663 56.287 0.149 0.000 0.960 109 K CB -2.571 30.009 32.500 0.133 0.000 1.290 109 K HN 0.566 nan 8.250 nan 0.000 0.454 110 T N -1.310 113.323 114.554 0.131 0.000 2.942 110 T HA 0.742 5.093 4.350 0.001 0.000 0.289 110 T C -0.122 174.630 174.700 0.087 0.000 1.044 110 T CA -1.146 61.012 62.100 0.096 0.000 1.023 110 T CB 1.944 70.855 68.868 0.072 0.000 1.123 110 T HN 0.074 nan 8.240 nan 0.000 0.512 111 L N 0.938 122.116 121.223 -0.075 0.000 2.334 111 L HA 0.669 5.010 4.340 0.001 0.000 0.272 111 L C 0.293 177.067 176.870 -0.159 0.000 1.020 111 L CA -0.734 54.055 54.840 -0.086 0.000 0.812 111 L CB 1.413 43.292 42.059 -0.300 0.000 1.264 111 L HN 0.659 nan 8.230 nan 0.000 0.439 112 K N 1.994 122.321 120.400 -0.122 0.000 2.378 112 K HA 0.642 4.963 4.320 0.001 0.000 0.252 112 K C -1.305 174.943 176.600 -0.586 0.000 0.931 112 K CA -0.527 55.439 56.287 -0.535 0.000 0.794 112 K CB 2.312 34.221 32.500 -0.985 0.000 1.181 112 K HN 0.405 nan 8.250 nan 0.000 0.425 113 I N 2.347 122.551 120.570 -0.610 0.000 2.336 113 I HA 0.331 4.502 4.170 0.001 0.000 0.292 113 I C -0.943 174.895 176.117 -0.464 0.000 0.991 113 I CA -0.635 60.459 61.300 -0.344 0.000 1.227 113 I CB 0.707 38.615 38.000 -0.153 0.000 1.366 113 I HN 0.401 nan 8.210 nan 0.000 0.466 114 W N 4.073 125.360 121.300 -0.022 0.000 2.666 114 W HA 0.344 5.006 4.660 0.004 0.000 0.334 114 W C -0.319 176.173 176.519 -0.044 0.000 1.051 114 W CA -0.647 56.663 57.345 -0.059 0.000 1.224 114 W CB 0.956 30.356 29.460 -0.101 0.000 1.405 114 W HN 0.367 nan 8.180 nan 0.000 0.513 115 D N 1.263 121.770 120.400 0.178 0.000 2.316 115 D HA 0.177 4.818 4.640 0.001 0.000 0.245 115 D C 0.772 177.109 176.300 0.062 0.000 1.171 115 D CA -0.066 53.990 54.000 0.094 0.000 0.856 115 D CB 1.469 42.301 40.800 0.054 0.000 1.090 115 D HN 0.189 nan 8.370 nan 0.000 0.476 116 V N 3.222 123.152 119.914 0.027 0.000 2.332 116 V HA -0.225 3.896 4.120 0.001 0.000 0.248 116 V C 2.328 178.359 176.094 -0.105 0.000 1.055 116 V CA 1.931 64.195 62.300 -0.059 0.000 1.038 116 V CB -0.653 31.176 31.823 0.010 0.000 0.651 116 V HN 0.712 nan 8.190 nan 0.000 0.450 117 S N 0.529 116.197 115.700 -0.054 0.000 2.356 117 S HA -0.187 4.284 4.470 0.001 0.000 0.223 117 S C 2.176 176.732 174.600 -0.073 0.000 1.032 117 S CA 2.222 60.381 58.200 -0.068 0.000 1.005 117 S CB -0.294 62.895 63.200 -0.019 0.000 0.867 117 S HN 0.799 nan 8.310 nan 0.000 0.449 118 S N -0.843 114.834 115.700 -0.039 0.000 2.486 118 S HA 0.373 4.844 4.470 0.001 0.000 0.220 118 S C 1.668 176.248 174.600 -0.034 0.000 1.011 118 S CA 0.947 59.129 58.200 -0.031 0.000 0.921 118 S CB -0.220 62.977 63.200 -0.005 0.000 0.785 118 S HN 1.358 nan 8.310 nan 0.000 0.517 119 G N 1.193 109.975 108.800 -0.030 0.000 2.184 119 G HA2 -0.272 3.689 3.960 0.001 0.000 0.264 119 G HA3 -0.272 3.689 3.960 0.001 0.000 0.264 119 G C -0.044 174.935 174.900 0.132 0.000 0.975 119 G CA 0.413 45.498 45.100 -0.024 0.000 0.642 119 G HN 0.602 nan 8.290 nan 0.000 0.536 120 K N -0.229 120.255 120.400 0.139 0.000 2.174 120 K HA 0.464 4.785 4.320 0.001 0.000 0.275 120 K C 0.625 177.339 176.600 0.189 0.000 1.015 120 K CA -0.358 56.021 56.287 0.154 0.000 0.933 120 K CB 1.408 33.939 32.500 0.051 0.000 1.025 120 K HN 0.240 nan 8.250 nan 0.000 0.463 121 C N 5.230 124.554 119.300 0.039 0.000 2.624 121 C HA 0.147 4.608 4.460 0.001 0.000 0.397 121 C C 1.681 176.514 174.990 -0.261 0.000 1.331 121 C CA -0.458 58.315 59.018 -0.407 0.000 1.716 121 C CB -1.592 25.762 27.740 -0.644 0.000 2.452 121 C HN 0.816 nan 8.230 nan 0.000 0.586 122 L N 3.742 124.812 121.223 -0.255 0.000 2.127 122 L HA 0.198 4.538 4.340 0.001 0.000 0.203 122 L C 1.122 177.880 176.870 -0.186 0.000 1.080 122 L CA 1.091 55.836 54.840 -0.159 0.000 0.768 122 L CB -0.360 41.642 42.059 -0.094 0.000 0.924 122 L HN 0.623 nan 8.230 nan 0.000 0.444 123 K N -1.178 119.059 120.400 -0.272 0.000 2.532 123 K HA 0.394 4.715 4.320 0.001 0.000 0.265 123 K C -1.226 175.169 176.600 -0.342 0.000 0.948 123 K CA -0.443 55.698 56.287 -0.243 0.000 0.842 123 K CB 2.608 35.005 32.500 -0.173 0.000 1.392 123 K HN -0.291 nan 8.250 nan 0.000 0.436 124 T N 2.350 116.738 114.554 -0.276 0.000 2.792 124 T HA 0.419 4.770 4.350 0.001 0.000 0.280 124 T C -0.603 173.943 174.700 -0.256 0.000 0.990 124 T CA -0.693 61.233 62.100 -0.290 0.000 0.960 124 T CB 0.396 69.127 68.868 -0.228 0.000 0.939 124 T HN 0.240 nan 8.240 nan 0.000 0.439 125 L N 4.109 125.101 121.223 -0.386 0.000 2.255 125 L HA 0.493 4.834 4.340 0.001 0.000 0.289 125 L C 0.306 176.936 176.870 -0.399 0.000 1.046 125 L CA -0.567 53.902 54.840 -0.619 0.000 0.816 125 L CB 0.467 41.680 42.059 -1.410 0.000 1.197 125 L HN 0.392 nan 8.230 nan 0.000 0.427 126 K N 1.936 122.325 120.400 -0.019 0.000 2.259 126 K HA 0.740 5.061 4.320 0.001 0.000 0.252 126 K C 0.503 177.307 176.600 0.340 0.000 0.936 126 K CA -0.295 56.076 56.287 0.140 0.000 0.810 126 K CB 2.349 34.894 32.500 0.076 0.000 1.143 126 K HN 0.719 nan 8.250 nan 0.000 0.427 127 G N 0.909 109.874 108.800 0.275 0.000 3.617 127 G HA2 -0.118 3.843 3.960 0.001 0.000 0.217 127 G HA3 -0.118 3.843 3.960 0.001 0.000 0.217 127 G C -0.290 174.663 174.900 0.088 0.000 0.967 127 G CA -0.527 44.662 45.100 0.148 0.000 0.878 127 G HN 0.548 nan 8.290 nan 0.000 0.439 128 H N 1.673 120.878 119.070 0.225 0.000 2.871 128 H HA 0.352 4.910 4.556 0.003 0.000 0.355 128 H C 1.498 176.878 175.328 0.087 0.000 1.092 128 H CA 1.269 57.404 56.048 0.145 0.000 1.420 128 H CB 1.630 31.503 29.762 0.184 0.000 1.400 128 H HN 0.359 nan 8.280 nan 0.000 0.604 129 S N 1.497 117.315 115.700 0.196 0.000 2.554 129 S HA 0.089 4.560 4.470 0.001 0.000 0.226 129 S C 0.594 175.217 174.600 0.038 0.000 0.980 129 S CA -0.439 57.816 58.200 0.092 0.000 0.939 129 S CB 0.357 63.589 63.200 0.054 0.000 0.832 129 S HN 0.578 nan 8.310 nan 0.000 0.486 130 N N -0.258 118.468 118.700 0.042 0.000 3.106 130 N HA 0.325 5.066 4.740 0.001 0.000 0.253 130 N C -1.832 173.653 175.510 -0.042 0.000 1.506 130 N CA -0.828 52.155 53.050 -0.111 0.000 0.876 130 N CB 0.367 38.772 38.487 -0.137 0.000 1.452 130 N HN 0.018 nan 8.380 nan 0.000 0.542 131 Y N -0.049 120.238 120.300 -0.022 0.000 2.987 131 Y HA 0.018 4.569 4.550 0.001 0.000 0.339 131 Y C 0.705 176.587 175.900 -0.030 0.000 1.272 131 Y CA -0.200 57.846 58.100 -0.090 0.000 1.562 131 Y CB -0.312 37.961 38.460 -0.311 0.000 1.253 131 Y HN 0.007 nan 8.280 nan 0.000 0.604 132 V N 5.279 125.264 119.914 0.119 0.000 2.432 132 V HA 0.072 4.192 4.120 0.001 0.000 0.275 132 V C 0.416 176.590 176.094 0.132 0.000 1.043 132 V CA -0.328 61.990 62.300 0.030 0.000 0.925 132 V CB 0.732 32.557 31.823 0.004 0.000 0.985 132 V HN 0.874 nan 8.190 nan 0.000 0.466 133 F N 3.728 123.686 119.950 0.014 0.000 2.602 133 F HA 0.292 4.819 4.527 0.000 0.000 0.284 133 F C 0.920 176.762 175.800 0.070 0.000 1.111 133 F CA 0.113 58.151 58.000 0.064 0.000 1.405 133 F CB 0.764 39.852 39.000 0.147 0.000 1.121 133 F HN 0.643 nan 8.300 nan 0.000 0.603 134 C N -0.434 118.981 119.300 0.191 0.000 3.170 134 C HA 0.782 5.242 4.460 0.001 0.000 0.319 134 C C -0.670 174.417 174.990 0.162 0.000 1.260 134 C CA -1.388 57.734 59.018 0.174 0.000 1.374 134 C CB 0.805 28.686 27.740 0.235 0.000 1.739 134 C HN 0.509 nan 8.230 nan 0.000 0.479 135 C N 1.089 120.499 119.300 0.184 0.000 3.307 135 C HA 0.926 5.387 4.460 0.001 0.000 0.333 135 C C -1.270 173.854 174.990 0.224 0.000 1.291 135 C CA -0.416 58.701 59.018 0.165 0.000 1.273 135 C CB 0.605 28.399 27.740 0.091 0.000 1.580 135 C HN 1.228 nan 8.230 nan 0.000 0.481 136 N N -0.676 118.159 118.700 0.224 0.000 2.745 136 N HA 0.636 5.377 4.740 0.001 0.000 0.256 136 N C -1.644 174.073 175.510 0.345 0.000 1.268 136 N CA -0.450 52.812 53.050 0.352 0.000 0.887 136 N CB 1.330 40.099 38.487 0.469 0.000 1.575 136 N HN 0.682 nan 8.380 nan 0.000 0.496 137 F N 1.216 121.364 119.950 0.331 0.000 2.371 137 F HA 0.326 4.852 4.527 -0.001 0.000 0.329 137 F C 1.076 176.942 175.800 0.109 0.000 1.107 137 F CA -0.519 57.616 58.000 0.224 0.000 1.137 137 F CB 0.615 39.702 39.000 0.146 0.000 1.214 137 F HN 0.482 nan 8.300 nan 0.000 0.536 138 N N 2.178 120.757 118.700 -0.202 0.000 2.424 138 N HA 0.159 4.900 4.740 0.001 0.000 0.257 138 N C -2.414 172.981 175.510 -0.192 0.000 1.250 138 N CA -1.844 50.737 53.050 -0.782 0.000 0.946 138 N CB 0.009 37.632 38.487 -1.440 0.000 1.175 138 N HN 0.146 nan 8.380 nan 0.000 0.477 139 P HA -0.120 nan 4.420 nan 0.000 0.216 139 P C 0.915 178.183 177.300 -0.053 0.000 1.150 139 P CA 1.762 64.830 63.100 -0.053 0.000 0.837 139 P CB 0.161 31.830 31.700 -0.051 0.000 0.786 140 Q N -1.213 118.535 119.800 -0.087 0.000 2.291 140 Q HA -0.008 4.333 4.340 0.001 0.000 0.205 140 Q C 1.039 177.027 176.000 -0.020 0.000 0.970 140 Q CA 1.068 56.840 55.803 -0.052 0.000 0.876 140 Q CB -0.695 28.006 28.738 -0.060 0.000 0.935 140 Q HN 0.012 nan 8.270 nan 0.000 0.455 141 S N 0.249 115.953 115.700 0.005 0.000 3.476 141 S HA -0.169 4.301 4.470 0.001 0.000 0.309 141 S C 0.768 175.478 174.600 0.184 0.000 1.222 141 S CA 0.814 59.087 58.200 0.122 0.000 0.922 141 S CB -1.627 61.534 63.200 -0.066 0.000 1.023 141 S HN 0.782 nan 8.310 nan 0.000 0.591 142 N N 0.729 119.489 118.700 0.100 0.000 2.373 142 N HA 0.127 4.868 4.740 0.001 0.000 0.181 142 N C 0.251 175.831 175.510 0.116 0.000 1.082 142 N CA 0.210 53.320 53.050 0.100 0.000 0.885 142 N CB 0.093 38.609 38.487 0.047 0.000 0.977 142 N HN 0.550 nan 8.380 nan 0.000 0.462 143 L N 0.590 121.875 121.223 0.102 0.000 2.354 143 L HA 0.587 4.928 4.340 0.001 0.000 0.264 143 L C -0.641 176.318 176.870 0.148 0.000 1.008 143 L CA -0.963 53.953 54.840 0.126 0.000 0.819 143 L CB 2.425 44.550 42.059 0.111 0.000 1.339 143 L HN -0.159 nan 8.230 nan 0.000 0.420 144 I N 1.531 122.212 120.570 0.186 0.000 2.509 144 I HA 0.465 4.635 4.170 0.001 0.000 0.293 144 I C -0.718 175.637 176.117 0.397 0.000 1.020 144 I CA -0.770 60.611 61.300 0.135 0.000 1.088 144 I CB 2.549 40.447 38.000 -0.171 0.000 1.267 144 I HN 0.204 nan 8.210 nan 0.000 0.430 145 V N 5.675 125.816 119.914 0.378 0.000 2.581 145 V HA 0.768 4.888 4.120 0.001 0.000 0.303 145 V C -0.361 175.871 176.094 0.230 0.000 1.041 145 V CA -0.007 62.425 62.300 0.219 0.000 0.907 145 V CB 2.021 33.755 31.823 -0.149 0.000 0.994 145 V HN 0.874 nan 8.190 nan 0.000 0.442 146 S N 4.093 119.965 115.700 0.287 0.000 2.569 146 S HA 0.930 5.401 4.470 0.001 0.000 0.280 146 S C -0.392 174.351 174.600 0.238 0.000 1.111 146 S CA -0.227 58.163 58.200 0.317 0.000 0.887 146 S CB 1.835 65.372 63.200 0.562 0.000 1.095 146 S HN 1.380 nan 8.310 nan 0.000 0.476 147 G N -0.120 108.765 108.800 0.142 0.000 2.524 147 G HA2 0.692 4.653 3.960 0.001 0.000 0.310 147 G HA3 0.692 4.653 3.960 0.001 0.000 0.310 147 G C -1.104 173.775 174.900 -0.035 0.000 1.279 147 G CA -0.692 44.445 45.100 0.061 0.000 0.974 147 G HN 1.009 nan 8.290 nan 0.000 0.484 148 S N -0.089 115.551 115.700 -0.100 0.000 2.618 148 S HA 0.534 5.005 4.470 0.001 0.000 0.277 148 S C 0.151 174.773 174.600 0.037 0.000 1.138 148 S CA -0.573 57.562 58.200 -0.109 0.000 0.844 148 S CB 1.050 63.938 63.200 -0.521 0.000 1.127 148 S HN 0.328 nan 8.310 nan 0.000 0.474 149 F N 2.026 121.902 119.950 -0.124 0.000 2.494 149 F HA 0.004 4.531 4.527 0.000 0.000 0.298 149 F C 1.978 177.709 175.800 -0.115 0.000 1.106 149 F CA 1.406 59.321 58.000 -0.141 0.000 1.452 149 F CB -0.266 38.673 39.000 -0.102 0.000 1.085 149 F HN 0.755 nan 8.300 nan 0.000 0.569 150 D N -0.451 119.993 120.400 0.074 0.000 2.363 150 D HA -0.144 4.497 4.640 0.001 0.000 0.226 150 D C 0.534 176.852 176.300 0.029 0.000 1.020 150 D CA 0.723 54.755 54.000 0.054 0.000 0.892 150 D CB -0.622 40.242 40.800 0.106 0.000 0.900 150 D HN 0.500 nan 8.370 nan 0.000 0.531 151 E N -1.639 118.556 120.200 -0.007 0.000 4.047 151 E HA -0.172 4.178 4.350 0.001 0.000 0.340 151 E C -0.399 176.220 176.600 0.032 0.000 0.720 151 E CA 0.819 57.213 56.400 -0.010 0.000 1.320 151 E CB -2.095 27.600 29.700 -0.009 0.000 1.685 151 E HN 0.512 nan 8.360 nan 0.000 0.416 152 S N -0.358 115.373 115.700 0.052 0.000 2.621 152 S HA 0.718 5.188 4.470 0.001 0.000 0.302 152 S C -0.061 174.576 174.600 0.062 0.000 1.093 152 S CA -0.742 57.478 58.200 0.034 0.000 1.017 152 S CB 2.699 65.922 63.200 0.040 0.000 1.077 152 S HN 0.068 nan 8.310 nan 0.000 0.517 153 V N 2.205 122.067 119.914 -0.086 0.000 2.417 153 V HA 0.548 4.669 4.120 0.001 0.000 0.291 153 V C 0.005 175.991 176.094 -0.180 0.000 1.024 153 V CA -0.665 61.561 62.300 -0.123 0.000 0.861 153 V CB 1.351 32.948 31.823 -0.377 0.000 0.985 153 V HN 0.887 nan 8.190 nan 0.000 0.436 154 R N 4.357 124.806 120.500 -0.086 0.000 2.711 154 R HA 0.733 5.074 4.340 0.001 0.000 0.284 154 R C -1.221 174.877 176.300 -0.338 0.000 0.968 154 R CA -0.742 55.133 56.100 -0.376 0.000 0.924 154 R CB 2.408 32.276 30.300 -0.720 0.000 1.162 154 R HN 0.574 nan 8.270 nan 0.000 0.465 155 I N 1.787 122.076 120.570 -0.469 0.000 2.406 155 I HA 0.369 4.540 4.170 0.001 0.000 0.290 155 I C -1.081 174.854 176.117 -0.303 0.000 0.999 155 I CA -0.595 60.583 61.300 -0.204 0.000 1.124 155 I CB 1.296 39.245 38.000 -0.084 0.000 1.289 155 I HN 0.386 nan 8.210 nan 0.000 0.441 156 W N 3.819 125.122 121.300 0.005 0.000 2.736 156 W HA 0.371 5.030 4.660 -0.001 0.000 0.335 156 W C -0.388 176.131 176.519 0.000 0.000 1.059 156 W CA -0.595 56.740 57.345 -0.017 0.000 1.226 156 W CB 1.029 30.467 29.460 -0.037 0.000 1.416 156 W HN 0.336 nan 8.180 nan 0.000 0.505 157 D N 1.067 121.605 120.400 0.230 0.000 2.317 157 D HA 0.178 4.819 4.640 0.001 0.000 0.252 157 D C 0.757 177.141 176.300 0.140 0.000 1.174 157 D CA 0.016 54.104 54.000 0.147 0.000 0.866 157 D CB 1.605 42.462 40.800 0.095 0.000 1.127 157 D HN 0.178 nan 8.370 nan 0.000 0.467 158 V N 4.427 124.417 119.914 0.127 0.000 2.343 158 V HA -0.202 3.919 4.120 0.001 0.000 0.247 158 V C 2.324 178.469 176.094 0.085 0.000 1.051 158 V CA 1.613 63.984 62.300 0.119 0.000 1.036 158 V CB -0.477 31.468 31.823 0.204 0.000 0.654 158 V HN 0.631 nan 8.190 nan 0.000 0.451 159 K N 0.250 120.696 120.400 0.077 0.000 2.057 159 K HA -0.181 4.139 4.320 0.001 0.000 0.207 159 K C 2.115 178.737 176.600 0.037 0.000 1.049 159 K CA 2.045 58.363 56.287 0.052 0.000 0.931 159 K CB -0.202 32.325 32.500 0.045 0.000 0.714 159 K HN 0.694 nan 8.250 nan 0.000 0.440 160 T N -4.658 109.923 114.554 0.045 0.000 3.014 160 T HA 0.213 4.564 4.350 0.001 0.000 0.250 160 T C 1.352 176.076 174.700 0.041 0.000 1.060 160 T CA 0.450 62.572 62.100 0.036 0.000 1.040 160 T CB 0.556 69.448 68.868 0.039 0.000 0.971 160 T HN 0.328 nan 8.240 nan 0.000 0.497 161 G N 2.518 111.354 108.800 0.060 0.000 2.168 161 G HA2 -0.312 3.648 3.960 0.001 0.000 0.263 161 G HA3 -0.312 3.648 3.960 0.001 0.000 0.263 161 G C -0.013 174.994 174.900 0.179 0.000 0.977 161 G CA 0.595 45.733 45.100 0.063 0.000 0.659 161 G HN 1.034 nan 8.290 nan 0.000 0.533 162 K N -0.652 119.853 120.400 0.174 0.000 2.118 162 K HA 0.615 4.936 4.320 0.001 0.000 0.264 162 K C 0.416 177.141 176.600 0.209 0.000 1.000 162 K CA -0.501 55.896 56.287 0.183 0.000 0.929 162 K CB 1.437 33.982 32.500 0.075 0.000 1.021 162 K HN 0.315 nan 8.250 nan 0.000 0.463 163 C N 4.689 124.014 119.300 0.043 0.000 2.576 163 C HA 0.217 4.678 4.460 0.001 0.000 0.401 163 C C 1.503 176.334 174.990 -0.265 0.000 1.314 163 C CA -0.600 58.172 59.018 -0.411 0.000 1.855 163 C CB -1.476 25.774 27.740 -0.816 0.000 2.537 163 C HN 0.955 nan 8.230 nan 0.000 0.578 164 L N 3.812 124.884 121.223 -0.252 0.000 2.202 164 L HA 0.232 4.573 4.340 0.001 0.000 0.205 164 L C 0.998 177.754 176.870 -0.190 0.000 1.083 164 L CA 0.993 55.740 54.840 -0.154 0.000 0.790 164 L CB -0.337 41.675 42.059 -0.079 0.000 0.942 164 L HN 0.630 nan 8.230 nan 0.000 0.452 165 K N -0.614 119.618 120.400 -0.280 0.000 2.523 165 K HA 0.408 4.728 4.320 0.001 0.000 0.257 165 K C -1.257 175.133 176.600 -0.350 0.000 0.932 165 K CA -0.393 55.741 56.287 -0.254 0.000 0.812 165 K CB 2.553 34.939 32.500 -0.190 0.000 1.326 165 K HN -0.290 nan 8.250 nan 0.000 0.433 166 T N 2.966 117.343 114.554 -0.294 0.000 2.791 166 T HA 0.409 4.760 4.350 0.001 0.000 0.288 166 T C -0.440 174.111 174.700 -0.249 0.000 0.999 166 T CA -0.678 61.242 62.100 -0.301 0.000 0.952 166 T CB 0.387 69.095 68.868 -0.266 0.000 0.938 166 T HN 0.252 nan 8.240 nan 0.000 0.444 167 L N 5.514 126.552 121.223 -0.308 0.000 2.275 167 L HA 0.409 4.750 4.340 0.001 0.000 0.288 167 L C -1.936 174.776 176.870 -0.263 0.000 1.046 167 L CA -2.366 52.257 54.840 -0.361 0.000 0.805 167 L CB 1.122 42.737 42.059 -0.740 0.000 1.193 167 L HN 0.340 nan 8.230 nan 0.000 0.426 168 P HA 0.123 nan 4.420 nan 0.000 0.237 168 P C 0.380 177.655 177.300 -0.041 0.000 1.788 168 P CA -0.124 62.933 63.100 -0.072 0.000 1.061 168 P CB 0.895 32.575 31.700 -0.033 0.000 1.967 169 A N 1.712 124.470 122.820 -0.103 0.000 1.935 169 A HA 0.016 4.337 4.320 0.001 0.000 0.214 169 A C 0.892 178.309 177.584 -0.279 0.000 1.178 169 A CA 1.152 53.123 52.037 -0.109 0.000 0.640 169 A CB -0.355 18.496 19.000 -0.248 0.000 0.825 169 A HN 0.422 nan 8.150 nan 0.000 0.447 170 H N -2.365 116.741 119.070 0.060 0.000 2.966 170 H HA 0.367 4.923 4.556 0.001 0.000 0.330 170 H C -0.202 175.118 175.328 -0.014 0.000 1.292 170 H CA 0.162 56.223 56.048 0.021 0.000 1.127 170 H CB 1.315 31.065 29.762 -0.020 0.000 1.863 170 H HN 0.220 nan 8.280 nan 0.000 0.543 171 S N -0.163 115.610 115.700 0.121 0.000 2.663 171 S HA 0.285 4.755 4.470 0.001 0.000 0.243 171 S C -0.169 174.433 174.600 0.003 0.000 1.009 171 S CA -0.342 57.882 58.200 0.040 0.000 0.988 171 S CB 0.410 63.627 63.200 0.027 0.000 0.896 171 S HN 0.459 nan 8.310 nan 0.000 0.502 172 D N 0.704 121.090 120.400 -0.023 0.000 2.665 172 D HA 0.388 5.029 4.640 0.001 0.000 0.287 172 D C -3.268 172.878 176.300 -0.257 0.000 1.266 172 D CA -1.509 52.425 54.000 -0.111 0.000 0.830 172 D CB 1.486 42.250 40.800 -0.060 0.000 1.356 172 D HN -0.139 nan 8.370 nan 0.000 0.437 173 P HA -0.017 nan 4.420 nan 0.000 0.263 173 P C -0.320 176.520 177.300 -0.766 0.000 1.175 173 P CA 0.054 62.660 63.100 -0.824 0.000 0.761 173 P CB 0.461 31.145 31.700 -1.693 0.000 0.794 174 V N 3.441 123.046 119.914 -0.515 0.000 2.408 174 V HA 0.041 4.162 4.120 0.001 0.000 0.267 174 V C 1.489 177.340 176.094 -0.406 0.000 1.047 174 V CA 0.634 62.700 62.300 -0.389 0.000 0.937 174 V CB 0.483 32.228 31.823 -0.129 0.000 0.999 174 V HN 0.681 nan 8.190 nan 0.000 0.472 175 S N 3.308 118.750 115.700 -0.430 0.000 2.486 175 S HA 0.482 4.953 4.470 0.001 0.000 0.220 175 S C 0.652 175.303 174.600 0.085 0.000 1.011 175 S CA 0.375 58.425 58.200 -0.250 0.000 0.921 175 S CB 0.378 63.425 63.200 -0.255 0.000 0.785 175 S HN 1.140 nan 8.310 nan 0.000 0.517 176 A N 0.699 123.499 122.820 -0.034 0.000 2.604 176 A HA 0.718 5.038 4.320 0.001 0.000 0.295 176 A C -1.119 176.442 177.584 -0.037 0.000 1.067 176 A CA -0.463 51.553 52.037 -0.034 0.000 0.683 176 A CB 1.549 20.389 19.000 -0.267 0.000 1.281 176 A HN 1.121 nan 8.150 nan 0.000 0.407 177 V N -0.654 119.275 119.914 0.025 0.000 2.851 177 V HA 0.894 5.015 4.120 0.001 0.000 0.307 177 V C -1.061 175.114 176.094 0.135 0.000 1.129 177 V CA -0.496 61.823 62.300 0.031 0.000 0.932 177 V CB 1.340 33.171 31.823 0.013 0.000 1.024 177 V HN 1.613 nan 8.190 nan 0.000 0.426 178 H N 3.098 122.153 119.070 -0.025 0.000 3.086 178 H HA 0.724 5.281 4.556 0.002 0.000 0.353 178 H C -2.009 173.447 175.328 0.213 0.000 1.134 178 H CA -0.693 55.435 56.048 0.134 0.000 1.248 178 H CB 1.790 31.642 29.762 0.150 0.000 1.878 178 H HN 0.680 nan 8.280 nan 0.000 0.527 179 F N 3.164 123.037 119.950 -0.129 0.000 2.377 179 F HA 0.229 4.757 4.527 0.001 0.000 0.328 179 F C 1.079 176.699 175.800 -0.300 0.000 1.094 179 F CA -0.377 57.573 58.000 -0.083 0.000 1.093 179 F CB 0.762 39.729 39.000 -0.055 0.000 1.214 179 F HN 0.678 nan 8.300 nan 0.000 0.518 180 N N 2.016 120.570 118.700 -0.245 0.000 2.327 180 N HA 0.094 4.835 4.740 0.001 0.000 0.257 180 N C 0.794 176.172 175.510 -0.221 0.000 1.281 180 N CA -0.552 52.120 53.050 -0.629 0.000 0.942 180 N CB 0.213 37.975 38.487 -1.209 0.000 1.199 180 N HN 0.708 nan 8.380 nan 0.000 0.532 181 R N -1.519 118.876 120.500 -0.176 0.000 2.189 181 R HA -0.079 4.261 4.340 0.001 0.000 0.223 181 R C 0.049 176.310 176.300 -0.064 0.000 1.092 181 R CA 1.599 57.659 56.100 -0.068 0.000 0.989 181 R CB -0.512 29.770 30.300 -0.030 0.000 0.876 181 R HN 0.682 nan 8.270 nan 0.000 0.457 182 D N -0.737 119.612 120.400 -0.085 0.000 2.350 182 D HA 0.108 4.749 4.640 0.001 0.000 0.213 182 D C 1.203 177.468 176.300 -0.058 0.000 1.031 182 D CA 0.565 54.529 54.000 -0.060 0.000 0.861 182 D CB 0.395 41.166 40.800 -0.048 0.000 0.926 182 D HN 0.368 nan 8.370 nan 0.000 0.520 183 G N 0.238 109.005 108.800 -0.055 0.000 2.179 183 G HA2 -0.364 3.597 3.960 0.001 0.000 0.260 183 G HA3 -0.364 3.597 3.960 0.001 0.000 0.260 183 G C 1.218 176.176 174.900 0.096 0.000 0.977 183 G CA 0.862 45.942 45.100 -0.033 0.000 0.641 183 G HN 0.683 nan 8.290 nan 0.000 0.533 184 S N -0.840 114.890 115.700 0.050 0.000 2.489 184 S HA 0.509 4.980 4.470 0.001 0.000 0.228 184 S C 0.902 175.570 174.600 0.114 0.000 0.995 184 S CA 0.796 59.039 58.200 0.071 0.000 0.934 184 S CB 0.233 63.449 63.200 0.027 0.000 0.771 184 S HN 0.655 nan 8.310 nan 0.000 0.522 185 L N 0.577 121.861 121.223 0.102 0.000 2.371 185 L HA 0.663 5.004 4.340 0.001 0.000 0.262 185 L C -0.928 176.062 176.870 0.201 0.000 1.006 185 L CA -0.977 53.939 54.840 0.125 0.000 0.818 185 L CB 2.089 44.169 42.059 0.035 0.000 1.354 185 L HN 0.097 nan 8.230 nan 0.000 0.415 186 I N 1.538 122.242 120.570 0.224 0.000 2.569 186 I HA 0.486 4.657 4.170 0.001 0.000 0.296 186 I C -0.799 175.492 176.117 0.291 0.000 1.028 186 I CA -0.854 60.523 61.300 0.129 0.000 1.082 186 I CB 2.585 40.513 38.000 -0.121 0.000 1.264 186 I HN 0.198 nan 8.210 nan 0.000 0.429 187 V N 5.568 125.570 119.914 0.146 0.000 2.513 187 V HA 0.722 4.843 4.120 0.001 0.000 0.299 187 V C -0.292 175.807 176.094 0.007 0.000 1.035 187 V CA -0.033 62.212 62.300 -0.092 0.000 0.889 187 V CB 1.996 33.410 31.823 -0.682 0.000 0.988 187 V HN 0.869 nan 8.190 nan 0.000 0.440 188 S N 4.387 120.163 115.700 0.127 0.000 2.568 188 S HA 0.901 5.371 4.470 0.001 0.000 0.293 188 S C -0.544 174.088 174.600 0.053 0.000 1.089 188 S CA -0.250 58.038 58.200 0.147 0.000 0.945 188 S CB 1.971 65.410 63.200 0.399 0.000 1.077 188 S HN 1.380 nan 8.310 nan 0.000 0.485 189 S N 0.460 116.086 115.700 -0.123 0.000 2.599 189 S HA 0.880 5.351 4.470 0.001 0.000 0.287 189 S C -0.635 173.661 174.600 -0.506 0.000 1.105 189 S CA -0.718 57.324 58.200 -0.264 0.000 0.899 189 S CB 1.563 64.637 63.200 -0.209 0.000 1.100 189 S HN 1.220 nan 8.310 nan 0.000 0.482 190 S N -0.458 114.919 115.700 -0.539 0.000 2.579 190 S HA 0.458 4.929 4.470 0.001 0.000 0.272 190 S C -0.017 174.451 174.600 -0.219 0.000 1.141 190 S CA -0.812 57.047 58.200 -0.567 0.000 0.843 190 S CB 0.649 63.304 63.200 -0.909 0.000 1.122 190 S HN 0.753 nan 8.310 nan 0.000 0.468 191 Y N 0.940 121.052 120.300 -0.314 0.000 2.446 191 Y HA -0.200 4.351 4.550 0.002 0.000 0.287 191 Y C 2.102 177.898 175.900 -0.173 0.000 1.159 191 Y CA 0.951 58.908 58.100 -0.239 0.000 1.297 191 Y CB -0.072 38.218 38.460 -0.282 0.000 0.974 191 Y HN 0.780 nan 8.280 nan 0.000 0.557 192 D N -0.681 119.712 120.400 -0.012 0.000 2.350 192 D HA -0.051 4.590 4.640 0.001 0.000 0.216 192 D C 1.741 178.039 176.300 -0.003 0.000 0.968 192 D CA 1.181 55.181 54.000 -0.000 0.000 0.894 192 D CB -0.306 40.514 40.800 0.034 0.000 0.909 192 D HN 0.370 nan 8.370 nan 0.000 0.520 193 G N -0.608 108.180 108.800 -0.021 0.000 2.179 193 G HA2 -0.200 3.761 3.960 0.001 0.000 0.220 193 G HA3 -0.200 3.761 3.960 0.001 0.000 0.220 193 G C -0.005 174.873 174.900 -0.036 0.000 0.990 193 G CA 0.158 45.244 45.100 -0.023 0.000 0.646 193 G HN 0.393 nan 8.290 nan 0.000 0.517 194 L N 0.062 121.270 121.223 -0.026 0.000 2.334 194 L HA 0.738 5.079 4.340 0.001 0.000 0.272 194 L C 0.417 177.266 176.870 -0.035 0.000 1.020 194 L CA -1.065 53.769 54.840 -0.010 0.000 0.812 194 L CB 2.004 44.127 42.059 0.107 0.000 1.264 194 L HN 0.260 nan 8.230 nan 0.000 0.439 195 C N 2.716 121.954 119.300 -0.103 0.000 2.379 195 C HA 0.639 5.100 4.460 0.001 0.000 0.323 195 C C -0.176 174.733 174.990 -0.136 0.000 1.262 195 C CA -0.513 58.428 59.018 -0.129 0.000 1.581 195 C CB 1.070 28.642 27.740 -0.279 0.000 2.221 195 C HN 0.862 nan 8.230 nan 0.000 0.497 196 R N 5.034 125.485 120.500 -0.083 0.000 2.686 196 R HA 0.696 5.037 4.340 0.001 0.000 0.286 196 R C -1.036 175.026 176.300 -0.398 0.000 0.969 196 R CA -0.692 55.214 56.100 -0.324 0.000 0.898 196 R CB 1.668 31.681 30.300 -0.478 0.000 1.183 196 R HN 0.614 nan 8.270 nan 0.000 0.456 197 I N 2.174 122.427 120.570 -0.529 0.000 2.404 197 I HA 0.342 4.513 4.170 0.001 0.000 0.293 197 I C -0.811 175.030 176.117 -0.460 0.000 0.992 197 I CA -0.657 60.438 61.300 -0.342 0.000 1.149 197 I CB 1.241 39.101 38.000 -0.234 0.000 1.315 197 I HN 0.515 nan 8.210 nan 0.000 0.446 198 W N 3.468 124.749 121.300 -0.032 0.000 2.736 198 W HA 0.344 5.005 4.660 0.002 0.000 0.335 198 W C -0.124 176.397 176.519 0.004 0.000 1.059 198 W CA -0.636 56.692 57.345 -0.028 0.000 1.226 198 W CB 0.922 30.349 29.460 -0.055 0.000 1.416 198 W HN 0.402 nan 8.180 nan 0.000 0.505 199 D N 0.845 121.387 120.400 0.237 0.000 2.317 199 D HA 0.155 4.796 4.640 0.001 0.000 0.252 199 D C 1.105 177.509 176.300 0.174 0.000 1.174 199 D CA 0.433 54.532 54.000 0.165 0.000 0.866 199 D CB 1.358 42.226 40.800 0.113 0.000 1.127 199 D HN 0.326 nan 8.370 nan 0.000 0.467 200 T N 2.906 117.564 114.554 0.174 0.000 2.652 200 T HA -0.202 4.149 4.350 0.001 0.000 0.267 200 T C 1.827 176.603 174.700 0.126 0.000 1.039 200 T CA 1.623 63.837 62.100 0.189 0.000 1.153 200 T CB -0.285 68.759 68.868 0.293 0.000 0.863 200 T HN 0.583 nan 8.240 nan 0.000 0.428 201 A N 1.423 124.303 122.820 0.100 0.000 1.969 201 A HA -0.044 4.276 4.320 0.001 0.000 0.218 201 A C 2.481 180.095 177.584 0.049 0.000 1.169 201 A CA 1.957 54.033 52.037 0.066 0.000 0.635 201 A CB -0.503 18.528 19.000 0.052 0.000 0.810 201 A HN 0.603 nan 8.150 nan 0.000 0.445 202 S N -2.785 112.950 115.700 0.060 0.000 2.502 202 S HA 0.395 4.865 4.470 0.001 0.000 0.215 202 S C 1.449 176.081 174.600 0.055 0.000 1.009 202 S CA 1.113 59.342 58.200 0.049 0.000 0.908 202 S CB -0.083 63.148 63.200 0.052 0.000 0.801 202 S HN 1.871 nan 8.310 nan 0.000 0.505 203 G N 1.383 110.230 108.800 0.078 0.000 2.168 203 G HA2 -0.222 3.739 3.960 0.001 0.000 0.257 203 G HA3 -0.222 3.739 3.960 0.001 0.000 0.257 203 G C -0.168 174.868 174.900 0.227 0.000 0.997 203 G CA 0.249 45.398 45.100 0.081 0.000 0.708 203 G HN 0.540 nan 8.290 nan 0.000 0.520 204 Q N -0.644 119.292 119.800 0.226 0.000 2.259 204 Q HA 0.431 4.771 4.340 0.001 0.000 0.249 204 Q C 0.584 176.714 176.000 0.216 0.000 0.914 204 Q CA -0.634 55.298 55.803 0.216 0.000 0.904 204 Q CB 1.640 30.434 28.738 0.093 0.000 1.213 204 Q HN 0.437 nan 8.270 nan 0.000 0.428 205 C N 4.700 124.000 119.300 -0.001 0.000 2.555 205 C HA 0.238 4.699 4.460 0.001 0.000 0.385 205 C C 1.663 176.466 174.990 -0.311 0.000 1.296 205 C CA -0.297 58.396 59.018 -0.541 0.000 1.757 205 C CB -1.420 25.802 27.740 -0.863 0.000 2.445 205 C HN 0.843 nan 8.230 nan 0.000 0.571 206 L N 3.299 124.353 121.223 -0.282 0.000 2.354 206 L HA 0.234 4.575 4.340 0.001 0.000 0.212 206 L C 0.702 177.485 176.870 -0.146 0.000 1.091 206 L CA 0.703 55.458 54.840 -0.142 0.000 0.828 206 L CB -0.366 41.663 42.059 -0.050 0.000 0.973 206 L HN 0.564 nan 8.230 nan 0.000 0.461 207 K N -0.392 119.867 120.400 -0.236 0.000 2.557 207 K HA 0.342 4.662 4.320 0.001 0.000 0.257 207 K C -1.277 175.162 176.600 -0.267 0.000 0.933 207 K CA -0.182 56.001 56.287 -0.173 0.000 0.820 207 K CB 1.898 34.367 32.500 -0.052 0.000 1.330 207 K HN -0.275 nan 8.250 nan 0.000 0.432 208 T N 4.319 118.744 114.554 -0.214 0.000 2.792 208 T HA 0.514 4.864 4.350 0.001 0.000 0.280 208 T C -0.645 173.938 174.700 -0.195 0.000 0.990 208 T CA -0.637 61.330 62.100 -0.221 0.000 0.960 208 T CB 0.437 69.190 68.868 -0.191 0.000 0.939 208 T HN 0.365 nan 8.240 nan 0.000 0.439 209 L N 5.090 126.155 121.223 -0.265 0.000 2.295 209 L HA 0.702 5.043 4.340 0.001 0.000 0.285 209 L C 0.085 176.766 176.870 -0.315 0.000 1.035 209 L CA -0.945 53.660 54.840 -0.392 0.000 0.806 209 L CB 0.981 42.592 42.059 -0.747 0.000 1.214 209 L HN 0.621 nan 8.230 nan 0.000 0.426 210 I N -1.224 119.212 120.570 -0.223 0.000 3.002 210 I HA 0.657 4.828 4.170 0.001 0.000 0.310 210 I C -1.407 174.714 176.117 0.007 0.000 1.087 210 I CA -0.662 60.582 61.300 -0.093 0.000 1.017 210 I CB 2.676 40.651 38.000 -0.042 0.000 1.226 210 I HN 0.498 nan 8.210 nan 0.000 0.443 211 D N 2.290 122.712 120.400 0.037 0.000 2.896 211 D HA 0.170 4.811 4.640 0.001 0.000 0.241 211 D C -0.206 176.125 176.300 0.052 0.000 1.188 211 D CA -0.298 53.757 54.000 0.092 0.000 0.879 211 D CB 2.445 43.310 40.800 0.108 0.000 1.553 211 D HN 0.628 nan 8.370 nan 0.000 0.515 212 D N 1.815 122.247 120.400 0.054 0.000 2.149 212 D HA -0.171 4.470 4.640 0.001 0.000 0.194 212 D C 0.762 177.073 176.300 0.019 0.000 1.001 212 D CA 1.350 55.369 54.000 0.031 0.000 0.849 212 D CB 0.307 41.124 40.800 0.029 0.000 0.939 212 D HN 0.471 nan 8.370 nan 0.000 0.449 213 D N -0.516 119.897 120.400 0.021 0.000 2.349 213 D HA -0.035 4.606 4.640 0.001 0.000 0.215 213 D C 0.229 176.532 176.300 0.004 0.000 1.016 213 D CA 0.029 54.035 54.000 0.009 0.000 0.870 213 D CB -0.263 40.542 40.800 0.008 0.000 0.917 213 D HN 0.052 nan 8.370 nan 0.000 0.524 214 N N 0.602 119.308 118.700 0.010 0.000 2.725 214 N HA -0.115 4.625 4.740 0.001 0.000 0.251 214 N C -2.422 173.082 175.510 -0.010 0.000 1.031 214 N CA 0.185 53.235 53.050 0.000 0.000 0.720 214 N CB -0.450 38.033 38.487 -0.006 0.000 0.930 214 N HN 0.173 nan 8.380 nan 0.000 0.543 215 P HA 0.232 nan 4.420 nan 0.000 0.272 215 P C -2.584 174.703 177.300 -0.022 0.000 1.223 215 P CA -0.908 62.180 63.100 -0.019 0.000 0.784 215 P CB 0.151 31.848 31.700 -0.005 0.000 0.923 216 P HA -0.009 nan 4.420 nan 0.000 0.265 216 P C -0.425 176.887 177.300 0.019 0.000 1.193 216 P CA 0.341 63.425 63.100 -0.027 0.000 0.765 216 P CB 0.151 31.770 31.700 -0.136 0.000 0.823 217 V N 3.185 123.116 119.914 0.029 0.000 2.385 217 V HA 0.104 4.224 4.120 0.001 0.000 0.269 217 V C 1.333 177.462 176.094 0.057 0.000 1.043 217 V CA 0.360 62.671 62.300 0.018 0.000 0.906 217 V CB 0.674 32.466 31.823 -0.052 0.000 0.995 217 V HN 0.667 nan 8.190 nan 0.000 0.467 218 S N 3.637 119.403 115.700 0.111 0.000 2.511 218 S HA 0.330 4.800 4.470 0.001 0.000 0.214 218 S C -0.153 174.572 174.600 0.207 0.000 0.997 218 S CA -0.092 58.214 58.200 0.176 0.000 0.908 218 S CB 0.133 63.450 63.200 0.196 0.000 0.803 218 S HN 0.615 nan 8.310 nan 0.000 0.504 219 F N -0.123 119.819 119.950 -0.013 0.000 2.708 219 F HA 0.648 5.176 4.527 0.001 0.000 0.309 219 F C -1.811 173.977 175.800 -0.021 0.000 1.120 219 F CA -0.863 57.111 58.000 -0.044 0.000 0.978 219 F CB 1.594 40.555 39.000 -0.064 0.000 1.283 219 F HN -0.064 nan 8.300 nan 0.000 0.439 220 V N 5.138 124.375 119.914 -1.129 0.000 3.120 220 V HA 0.780 4.901 4.120 0.001 0.000 0.303 220 V C -1.986 173.533 176.094 -0.959 0.000 1.238 220 V CA -0.432 61.416 62.300 -0.754 0.000 1.008 220 V CB 2.407 34.003 31.823 -0.379 0.000 1.064 220 V HN 1.027 nan 8.190 nan 0.000 0.434 221 K N 3.654 123.800 120.400 -0.424 0.000 2.575 221 K HA 0.555 4.876 4.320 0.001 0.000 0.279 221 K C -1.759 174.894 176.600 0.089 0.000 0.969 221 K CA -0.772 55.380 56.287 -0.226 0.000 0.868 221 K CB 1.574 33.926 32.500 -0.246 0.000 1.457 221 K HN 0.344 nan 8.250 nan 0.000 0.426 222 F N 1.880 122.098 119.950 0.446 0.000 2.459 222 F HA 0.148 4.676 4.527 0.001 0.000 0.346 222 F C 1.231 177.155 175.800 0.206 0.000 1.128 222 F CA 0.327 58.538 58.000 0.351 0.000 1.268 222 F CB 1.186 40.372 39.000 0.311 0.000 1.161 222 F HN 0.661 nan 8.300 nan 0.000 0.583 223 S N 2.368 118.184 115.700 0.194 0.000 2.584 223 S HA 0.183 4.654 4.470 0.001 0.000 0.270 223 S C -1.924 172.550 174.600 -0.210 0.000 1.346 223 S CA -1.034 56.801 58.200 -0.610 0.000 1.018 223 S CB 0.967 63.950 63.200 -0.363 0.000 0.899 223 S HN 0.390 nan 8.310 nan 0.000 0.542 224 P HA -0.166 nan 4.420 nan 0.000 0.216 224 P C 1.017 178.307 177.300 -0.017 0.000 1.150 224 P CA 1.750 64.821 63.100 -0.049 0.000 0.843 224 P CB -0.349 31.333 31.700 -0.031 0.000 0.787 225 N N -1.897 116.781 118.700 -0.037 0.000 2.461 225 N HA 0.015 4.755 4.740 0.001 0.000 0.188 225 N C 1.227 176.712 175.510 -0.042 0.000 1.134 225 N CA 0.643 53.676 53.050 -0.029 0.000 0.878 225 N CB -0.547 37.926 38.487 -0.022 0.000 0.972 225 N HN 0.075 nan 8.380 nan 0.000 0.456 226 G N 1.736 110.536 108.800 0.000 0.000 2.189 226 G HA2 -0.403 3.558 3.960 0.001 0.000 0.267 226 G HA3 -0.403 3.558 3.960 0.001 0.000 0.267 226 G C 0.741 175.722 174.900 0.135 0.000 0.975 226 G CA 0.830 45.947 45.100 0.029 0.000 0.644 226 G HN 0.549 nan 8.290 nan 0.000 0.537 227 K N -0.926 119.425 120.400 -0.081 0.000 2.314 227 K HA 0.279 4.600 4.320 0.001 0.000 0.198 227 K C 0.302 176.671 176.600 -0.385 0.000 1.045 227 K CA 0.444 56.505 56.287 -0.378 0.000 0.988 227 K CB 0.060 32.111 32.500 -0.750 0.000 0.783 227 K HN 0.446 nan 8.250 nan 0.000 0.484 228 Y N 0.063 120.594 120.300 0.385 0.000 2.602 228 Y HA 0.379 4.930 4.550 0.002 0.000 0.342 228 Y C -0.273 175.971 175.900 0.573 0.000 1.029 228 Y CA -1.969 56.400 58.100 0.448 0.000 1.080 228 Y CB 1.019 39.684 38.460 0.341 0.000 1.284 228 Y HN -0.093 nan 8.280 nan 0.000 0.485 229 I N 0.200 121.181 120.570 0.685 0.000 2.646 229 I HA 0.704 4.875 4.170 0.001 0.000 0.299 229 I C -1.598 174.805 176.117 0.477 0.000 1.036 229 I CA -1.118 60.416 61.300 0.391 0.000 1.074 229 I CB 1.836 39.839 38.000 0.005 0.000 1.258 229 I HN 0.417 nan 8.210 nan 0.000 0.430 230 L N 5.296 126.773 121.223 0.423 0.000 2.305 230 L HA 0.924 5.264 4.340 0.001 0.000 0.284 230 L C -0.429 176.574 176.870 0.222 0.000 1.013 230 L CA -0.255 54.788 54.840 0.338 0.000 0.819 230 L CB 0.942 43.137 42.059 0.226 0.000 1.227 230 L HN 0.959 nan 8.230 nan 0.000 0.417 231 A N 4.447 127.411 122.820 0.240 0.000 2.355 231 A HA 0.925 5.245 4.320 0.001 0.000 0.317 231 A C -0.718 176.986 177.584 0.199 0.000 1.094 231 A CA -0.194 51.942 52.037 0.165 0.000 0.764 231 A CB 1.313 20.372 19.000 0.098 0.000 1.230 231 A HN 0.982 nan 8.150 nan 0.000 0.448 232 A N 1.787 124.733 122.820 0.210 0.000 2.305 232 A HA 0.827 5.148 4.320 0.001 0.000 0.322 232 A C 0.342 178.013 177.584 0.145 0.000 1.187 232 A CA 0.060 52.214 52.037 0.196 0.000 0.825 232 A CB 0.446 19.592 19.000 0.243 0.000 1.164 232 A HN 1.470 nan 8.150 nan 0.000 0.498 233 T N -0.293 114.331 114.554 0.117 0.000 2.924 233 T HA 0.557 4.907 4.350 0.001 0.000 0.291 233 T C 0.059 174.785 174.700 0.043 0.000 1.045 233 T CA -0.676 61.468 62.100 0.073 0.000 1.015 233 T CB 1.020 69.927 68.868 0.065 0.000 1.103 233 T HN 0.373 nan 8.240 nan 0.000 0.496 234 L N 2.097 123.324 121.223 0.008 0.000 2.922 234 L HA 0.231 4.572 4.340 0.001 0.000 0.244 234 L C 0.264 177.106 176.870 -0.046 0.000 1.324 234 L CA -0.052 54.771 54.840 -0.028 0.000 1.172 234 L CB -0.820 41.194 42.059 -0.074 0.000 1.545 234 L HN 0.780 nan 8.230 nan 0.000 0.438 235 D N -2.046 118.334 120.400 -0.035 0.000 2.740 235 D HA 0.014 4.655 4.640 0.001 0.000 0.301 235 D C 0.126 176.385 176.300 -0.067 0.000 1.408 235 D CA -0.611 53.362 54.000 -0.044 0.000 0.808 235 D CB -0.174 40.612 40.800 -0.023 0.000 1.128 235 D HN 0.075 nan 8.370 nan 0.000 0.465 236 N N -0.085 118.541 118.700 -0.123 0.000 2.735 236 N HA -0.134 4.607 4.740 0.001 0.000 0.248 236 N C -0.890 174.518 175.510 -0.169 0.000 1.083 236 N CA 1.179 54.057 53.050 -0.286 0.000 0.703 236 N CB -1.823 36.514 38.487 -0.250 0.000 1.005 236 N HN 0.388 nan 8.380 nan 0.000 0.550 237 T N 0.651 115.209 114.554 0.006 0.000 2.916 237 T HA 0.618 4.968 4.350 0.001 0.000 0.298 237 T C 0.257 175.044 174.700 0.144 0.000 1.031 237 T CA -0.576 61.587 62.100 0.104 0.000 0.993 237 T CB 2.357 71.250 68.868 0.043 0.000 1.045 237 T HN 0.070 nan 8.240 nan 0.000 0.454 238 L N 2.811 124.093 121.223 0.098 0.000 2.325 238 L HA 0.628 4.969 4.340 0.001 0.000 0.278 238 L C -0.007 176.916 176.870 0.088 0.000 1.023 238 L CA -0.753 54.121 54.840 0.058 0.000 0.811 238 L CB 1.434 43.407 42.059 -0.143 0.000 1.249 238 L HN 0.396 nan 8.230 nan 0.000 0.431 239 K N 3.237 123.731 120.400 0.156 0.000 2.427 239 K HA 0.514 4.835 4.320 0.001 0.000 0.252 239 K C -1.529 175.205 176.600 0.224 0.000 0.931 239 K CA -0.896 55.458 56.287 0.112 0.000 0.793 239 K CB 2.895 35.489 32.500 0.156 0.000 1.211 239 K HN 0.228 nan 8.250 nan 0.000 0.426 240 L N 3.097 124.374 121.223 0.090 0.000 2.272 240 L HA 0.464 4.804 4.340 0.001 0.000 0.289 240 L C -1.733 175.178 176.870 0.069 0.000 1.032 240 L CA -0.048 54.904 54.840 0.187 0.000 0.810 240 L CB 0.342 42.492 42.059 0.151 0.000 1.205 240 L HN 0.513 nan 8.230 nan 0.000 0.422 241 W N 3.611 125.027 121.300 0.194 0.000 2.632 241 W HA 0.331 4.993 4.660 0.002 0.000 0.328 241 W C -0.266 176.456 176.519 0.338 0.000 1.044 241 W CA -0.562 56.905 57.345 0.203 0.000 1.225 241 W CB 1.276 30.847 29.460 0.184 0.000 1.396 241 W HN 0.427 nan 8.180 nan 0.000 0.499 242 D N 2.817 123.510 120.400 0.489 0.000 2.374 242 D HA -0.033 4.608 4.640 0.001 0.000 0.240 242 D C 0.775 177.236 176.300 0.269 0.000 1.229 242 D CA -0.192 54.025 54.000 0.361 0.000 0.895 242 D CB 0.417 41.367 40.800 0.251 0.000 1.046 242 D HN 0.479 nan 8.370 nan 0.000 0.498 243 Y N 1.832 122.311 120.300 0.299 0.000 2.352 243 Y HA -0.041 4.510 4.550 0.001 0.000 0.292 243 Y C 1.995 177.972 175.900 0.128 0.000 1.136 243 Y CA 0.335 58.549 58.100 0.189 0.000 1.227 243 Y CB -0.505 38.025 38.460 0.116 0.000 0.991 243 Y HN 0.162 nan 8.280 nan 0.000 0.545 244 S N 0.644 116.197 115.700 -0.246 0.000 2.368 244 S HA -0.128 4.343 4.470 0.001 0.000 0.224 244 S C 1.676 176.280 174.600 0.006 0.000 1.029 244 S CA 1.635 59.777 58.200 -0.096 0.000 0.988 244 S CB -0.207 62.866 63.200 -0.212 0.000 0.838 244 S HN 0.502 nan 8.310 nan 0.000 0.462 245 K N 0.235 120.649 120.400 0.023 0.000 2.400 245 K HA 0.191 4.512 4.320 0.001 0.000 0.194 245 K C 1.020 177.693 176.600 0.121 0.000 1.033 245 K CA 0.419 56.743 56.287 0.062 0.000 1.021 245 K CB 0.108 32.642 32.500 0.056 0.000 0.808 245 K HN 0.388 nan 8.250 nan 0.000 0.505 246 G N 2.817 111.732 108.800 0.193 0.000 2.295 246 G HA2 -0.314 3.646 3.960 0.001 0.000 0.287 246 G HA3 -0.314 3.646 3.960 0.001 0.000 0.287 246 G C -0.358 174.787 174.900 0.408 0.000 1.055 246 G CA 0.480 45.757 45.100 0.296 0.000 0.922 246 G HN 0.281 nan 8.290 nan 0.000 0.503 247 K N -0.321 120.293 120.400 0.356 0.000 2.376 247 K HA 0.530 4.851 4.320 0.001 0.000 0.257 247 K C 0.228 176.753 176.600 -0.125 0.000 0.939 247 K CA -0.834 55.519 56.287 0.111 0.000 0.809 247 K CB 1.215 33.746 32.500 0.052 0.000 1.121 247 K HN 0.313 nan 8.250 nan 0.000 0.425 248 C N 6.562 125.457 119.300 -0.675 0.000 2.482 248 C HA 0.306 4.767 4.460 0.001 0.000 0.378 248 C C 1.281 175.977 174.990 -0.491 0.000 1.284 248 C CA -0.488 57.900 59.018 -1.049 0.000 1.826 248 C CB -1.244 25.648 27.740 -1.412 0.000 2.473 248 C HN 1.009 nan 8.230 nan 0.000 0.562 249 L N 4.281 125.284 121.223 -0.366 0.000 2.357 249 L HA 0.301 4.641 4.340 0.001 0.000 0.211 249 L C 0.871 177.584 176.870 -0.262 0.000 1.075 249 L CA 0.753 55.450 54.840 -0.239 0.000 0.830 249 L CB -0.344 41.605 42.059 -0.183 0.000 0.996 249 L HN 0.577 nan 8.230 nan 0.000 0.467 250 K N 0.417 120.624 120.400 -0.322 0.000 2.532 250 K HA 0.477 4.798 4.320 0.001 0.000 0.265 250 K C -0.805 175.468 176.600 -0.545 0.000 0.948 250 K CA -0.307 55.718 56.287 -0.436 0.000 0.842 250 K CB 2.427 34.646 32.500 -0.468 0.000 1.392 250 K HN -0.092 nan 8.250 nan 0.000 0.436 251 T N -1.382 112.774 114.554 -0.663 0.000 2.893 251 T HA 0.720 5.070 4.350 0.001 0.000 0.291 251 T C -0.964 173.212 174.700 -0.874 0.000 1.028 251 T CA -0.678 61.078 62.100 -0.573 0.000 0.995 251 T CB 0.740 69.430 68.868 -0.296 0.000 1.051 251 T HN 0.378 nan 8.240 nan 0.000 0.470 252 Y N 1.159 121.236 120.300 -0.371 0.000 2.338 252 Y HA 0.634 5.184 4.550 0.001 0.000 0.333 252 Y C 0.837 176.518 175.900 -0.365 0.000 0.968 252 Y CA -0.781 56.907 58.100 -0.687 0.000 1.123 252 Y CB 2.294 39.827 38.460 -1.546 0.000 1.165 252 Y HN 1.108 nan 8.280 nan 0.000 0.452 253 T N -1.675 112.965 114.554 0.144 0.000 2.864 253 T HA 0.751 5.102 4.350 0.001 0.000 0.289 253 T C 0.609 175.645 174.700 0.561 0.000 1.082 253 T CA -0.383 61.922 62.100 0.341 0.000 1.009 253 T CB 1.749 70.708 68.868 0.151 0.000 1.234 253 T HN 1.154 nan 8.240 nan 0.000 0.526 254 G N 0.532 109.553 108.800 0.369 0.000 2.231 254 G HA2 -0.098 3.863 3.960 0.001 0.000 0.206 254 G HA3 -0.098 3.863 3.960 0.001 0.000 0.206 254 G C 0.168 175.121 174.900 0.089 0.000 0.996 254 G CA 0.255 45.513 45.100 0.263 0.000 0.645 254 G HN 1.419 nan 8.290 nan 0.000 0.498 255 H N 0.397 119.287 119.070 -0.300 0.000 2.497 255 H HA 0.827 5.384 4.556 0.001 0.000 0.348 255 H C -0.514 174.681 175.328 -0.222 0.000 1.335 255 H CA -0.537 55.075 56.048 -0.726 0.000 1.395 255 H CB 0.746 29.930 29.762 -0.965 0.000 1.658 255 H HN -0.014 nan 8.280 nan 0.000 0.613 256 K N 1.207 121.448 120.400 -0.264 0.000 2.339 256 K HA 0.257 4.578 4.320 0.001 0.000 0.264 256 K C -0.651 175.847 176.600 -0.171 0.000 0.986 256 K CA -0.366 55.806 56.287 -0.192 0.000 0.866 256 K CB 0.678 33.158 32.500 -0.034 0.000 1.103 256 K HN 0.835 nan 8.250 nan 0.000 0.441 257 N N 2.767 121.331 118.700 -0.227 0.000 2.701 257 N HA 0.102 4.842 4.740 0.001 0.000 0.258 257 N C -0.590 174.882 175.510 -0.062 0.000 1.262 257 N CA 0.138 53.141 53.050 -0.077 0.000 0.780 257 N CB 0.802 39.267 38.487 -0.036 0.000 1.380 257 N HN 0.471 nan 8.380 nan 0.000 0.548 258 E N 1.024 121.205 120.200 -0.032 0.000 2.571 258 E HA 0.143 4.494 4.350 0.001 0.000 0.222 258 E C 0.510 177.054 176.600 -0.094 0.000 0.904 258 E CA 0.234 56.598 56.400 -0.061 0.000 1.157 258 E CB 0.826 30.488 29.700 -0.062 0.000 1.158 258 E HN 0.428 nan 8.360 nan 0.000 0.540 259 K N -0.697 119.648 120.400 -0.091 0.000 2.493 259 K HA 0.183 4.504 4.320 0.001 0.000 0.201 259 K C -0.229 176.148 176.600 -0.372 0.000 1.355 259 K CA 0.254 56.366 56.287 -0.293 0.000 0.953 259 K CB 0.910 33.142 32.500 -0.447 0.000 1.316 259 K HN -0.107 nan 8.250 nan 0.000 0.522 260 Y N -0.124 120.206 120.300 0.050 0.000 2.509 260 Y HA 0.270 4.820 4.550 0.001 0.000 0.341 260 Y C -0.177 175.803 175.900 0.135 0.000 1.038 260 Y CA -1.432 56.732 58.100 0.107 0.000 1.089 260 Y CB 1.355 39.867 38.460 0.087 0.000 1.241 260 Y HN -0.114 nan 8.280 nan 0.000 0.468 261 C N 4.522 124.055 119.300 0.389 0.000 2.305 261 C HA 0.374 4.834 4.460 0.001 0.000 0.378 261 C C 0.339 175.392 174.990 0.105 0.000 1.047 261 C CA -0.819 58.372 59.018 0.289 0.000 1.385 261 C CB -2.639 25.380 27.740 0.465 0.000 1.825 261 C HN 0.434 nan 8.230 nan 0.000 0.508 262 I N 3.223 123.837 120.570 0.074 0.000 2.365 262 I HA 0.297 4.468 4.170 0.001 0.000 0.291 262 I C 0.198 176.166 176.117 -0.249 0.000 1.004 262 I CA -0.171 61.127 61.300 -0.003 0.000 1.311 262 I CB 0.722 38.771 38.000 0.082 0.000 1.401 262 I HN 0.399 nan 8.210 nan 0.000 0.491 263 F N 4.406 124.145 119.950 -0.351 0.000 2.450 263 F HA 0.453 4.980 4.527 0.000 0.000 0.339 263 F C 0.805 176.163 175.800 -0.737 0.000 1.146 263 F CA 0.092 57.554 58.000 -0.898 0.000 1.267 263 F CB 0.736 39.432 39.000 -0.506 0.000 1.178 263 F HN 0.465 nan 8.300 nan 0.000 0.585 264 A N 2.460 124.767 122.820 -0.856 0.000 2.479 264 A HA 0.831 5.151 4.320 0.001 0.000 0.296 264 A C -1.336 176.219 177.584 -0.048 0.000 1.121 264 A CA -0.853 51.027 52.037 -0.261 0.000 0.743 264 A CB 1.533 20.452 19.000 -0.135 0.000 1.323 264 A HN 0.814 nan 8.150 nan 0.000 0.415 265 N N -1.185 117.510 118.700 -0.008 0.000 2.396 265 N HA 0.589 5.329 4.740 0.001 0.000 0.275 265 N C -1.697 173.812 175.510 -0.002 0.000 1.218 265 N CA -0.413 52.706 53.050 0.115 0.000 0.812 265 N CB 1.345 39.923 38.487 0.151 0.000 1.592 265 N HN 0.452 nan 8.380 nan 0.000 0.480 266 F N 0.534 120.583 119.950 0.164 0.000 2.411 266 F HA 0.425 4.953 4.527 0.001 0.000 0.355 266 F C 0.870 176.768 175.800 0.163 0.000 1.117 266 F CA -0.453 57.638 58.000 0.153 0.000 1.139 266 F CB 1.411 40.510 39.000 0.165 0.000 1.120 266 F HN 0.253 nan 8.300 nan 0.000 0.493 267 S N 2.984 118.873 115.700 0.315 0.000 2.429 267 S HA 0.512 4.983 4.470 0.001 0.000 0.302 267 S C 0.277 174.984 174.600 0.177 0.000 1.115 267 S CA -0.573 57.800 58.200 0.288 0.000 1.095 267 S CB 0.894 64.342 63.200 0.414 0.000 0.987 267 S HN 0.612 nan 8.310 nan 0.000 0.474 268 V N 2.446 122.449 119.914 0.149 0.000 3.382 268 V HA 0.222 4.343 4.120 0.001 0.000 0.296 268 V C 1.452 177.574 176.094 0.046 0.000 1.529 268 V CA 0.517 62.858 62.300 0.068 0.000 1.048 268 V CB -0.510 31.371 31.823 0.097 0.000 0.878 268 V HN 0.817 nan 8.190 nan 0.000 0.442 269 T N -1.850 112.757 114.554 0.088 0.000 2.951 269 T HA 0.326 4.677 4.350 0.001 0.000 0.268 269 T C 1.262 175.993 174.700 0.051 0.000 1.073 269 T CA 1.462 63.611 62.100 0.081 0.000 1.134 269 T CB 0.060 69.001 68.868 0.122 0.000 0.884 269 T HN 0.821 nan 8.240 nan 0.000 0.479 270 G N 0.740 109.565 108.800 0.041 0.000 3.244 270 G HA2 0.573 4.534 3.960 0.001 0.000 0.197 270 G HA3 0.573 4.534 3.960 0.001 0.000 0.197 270 G C 0.385 175.192 174.900 -0.155 0.000 1.531 270 G CA -0.256 44.849 45.100 0.008 0.000 0.747 270 G HN 0.553 nan 8.290 nan 0.000 0.763 271 G N 0.229 108.861 108.800 -0.281 0.000 2.614 271 G HA2 0.428 4.388 3.960 0.001 0.000 0.239 271 G HA3 0.428 4.388 3.960 0.001 0.000 0.239 271 G C -0.391 173.687 174.900 -1.369 0.000 1.240 271 G CA -0.298 44.248 45.100 -0.923 0.000 0.842 271 G HN 0.233 nan 8.290 nan 0.000 0.584 272 K N 1.249 121.022 120.400 -1.045 0.000 2.273 272 K HA 0.198 4.519 4.320 0.001 0.000 0.287 272 K C -0.808 175.545 176.600 -0.413 0.000 1.089 272 K CA 0.047 56.006 56.287 -0.547 0.000 0.909 272 K CB 0.690 33.076 32.500 -0.190 0.000 1.123 272 K HN 0.570 nan 8.250 nan 0.000 0.473 273 W N 2.724 124.104 121.300 0.134 0.000 2.820 273 W HA 0.506 5.167 4.660 0.001 0.000 0.350 273 W C -0.011 176.515 176.519 0.012 0.000 1.116 273 W CA -1.238 56.163 57.345 0.095 0.000 1.146 273 W CB 0.927 30.448 29.460 0.101 0.000 1.433 273 W HN 0.099 nan 8.180 nan 0.000 0.561 274 I N 2.402 123.091 120.570 0.199 0.000 2.412 274 I HA 0.442 4.613 4.170 0.001 0.000 0.296 274 I C -0.394 175.824 176.117 0.168 0.000 0.987 274 I CA -1.114 60.136 61.300 -0.083 0.000 1.180 274 I CB 1.143 38.766 38.000 -0.628 0.000 1.340 274 I HN 0.139 nan 8.210 nan 0.000 0.455 275 V N 4.739 124.700 119.914 0.079 0.000 2.588 275 V HA 0.661 4.782 4.120 0.001 0.000 0.304 275 V C -0.165 175.977 176.094 0.080 0.000 1.042 275 V CA -0.441 61.906 62.300 0.079 0.000 0.877 275 V CB 2.084 33.910 31.823 0.006 0.000 0.996 275 V HN 0.862 nan 8.190 nan 0.000 0.425 276 S N 2.353 118.128 115.700 0.125 0.000 2.550 276 S HA 0.786 5.257 4.470 0.001 0.000 0.270 276 S C -0.003 174.646 174.600 0.081 0.000 1.145 276 S CA 0.105 58.362 58.200 0.095 0.000 0.852 276 S CB 1.840 65.124 63.200 0.139 0.000 1.119 276 S HN 1.172 nan 8.310 nan 0.000 0.465 277 G N 1.054 109.894 108.800 0.066 0.000 2.588 277 G HA2 0.592 4.553 3.960 0.001 0.000 0.278 277 G HA3 0.592 4.553 3.960 0.001 0.000 0.278 277 G C -0.426 174.569 174.900 0.159 0.000 1.307 277 G CA -0.151 44.998 45.100 0.082 0.000 1.016 277 G HN 0.990 nan 8.290 nan 0.000 0.503 278 S N -2.184 113.605 115.700 0.149 0.000 2.547 278 S HA 0.273 4.744 4.470 0.001 0.000 0.270 278 S C 0.122 174.790 174.600 0.113 0.000 1.150 278 S CA -0.534 57.769 58.200 0.171 0.000 0.850 278 S CB 1.669 65.018 63.200 0.248 0.000 1.118 278 S HN 0.576 nan 8.310 nan 0.000 0.461 279 E N 0.783 121.044 120.200 0.101 0.000 2.502 279 E HA -0.004 4.347 4.350 0.001 0.000 0.194 279 E C 0.048 176.700 176.600 0.086 0.000 1.062 279 E CA 0.521 56.977 56.400 0.094 0.000 0.867 279 E CB 0.044 29.826 29.700 0.136 0.000 0.888 279 E HN 0.611 nan 8.360 nan 0.000 0.510 280 D N -0.614 119.852 120.400 0.109 0.000 2.388 280 D HA -0.011 4.629 4.640 0.001 0.000 0.221 280 D C -0.125 176.238 176.300 0.105 0.000 1.133 280 D CA -0.293 53.773 54.000 0.109 0.000 0.831 280 D CB -0.002 40.879 40.800 0.136 0.000 0.962 280 D HN -0.127 nan 8.370 nan 0.000 0.502 281 N N -0.677 118.081 118.700 0.096 0.000 2.925 281 N HA -0.149 4.592 4.740 0.001 0.000 0.244 281 N C -0.706 174.872 175.510 0.113 0.000 1.000 281 N CA 0.489 53.595 53.050 0.092 0.000 0.895 281 N CB -1.719 36.823 38.487 0.092 0.000 1.119 281 N HN 0.401 nan 8.380 nan 0.000 0.569 282 L N 0.075 121.364 121.223 0.112 0.000 2.322 282 L HA 0.658 4.998 4.340 0.001 0.000 0.269 282 L C 0.507 177.393 176.870 0.025 0.000 1.012 282 L CA -1.174 53.675 54.840 0.015 0.000 0.815 282 L CB 1.779 43.762 42.059 -0.127 0.000 1.295 282 L HN -0.243 nan 8.230 nan 0.000 0.438 283 V N 1.332 121.146 119.914 -0.166 0.000 2.407 283 V HA 0.259 4.379 4.120 0.001 0.000 0.278 283 V C -0.732 175.150 176.094 -0.353 0.000 1.037 283 V CA -0.429 61.745 62.300 -0.209 0.000 0.900 283 V CB 0.814 32.391 31.823 -0.410 0.000 0.983 283 V HN 0.349 nan 8.190 nan 0.000 0.459 284 Y N 4.855 124.912 120.300 -0.404 0.000 2.323 284 Y HA 0.638 5.189 4.550 0.001 0.000 0.331 284 Y C 0.317 175.784 175.900 -0.722 0.000 1.092 284 Y CA -0.745 56.930 58.100 -0.708 0.000 1.150 284 Y CB 1.439 39.240 38.460 -1.098 0.000 1.200 284 Y HN 0.429 nan 8.280 nan 0.000 0.472 285 I N 3.194 123.379 120.570 -0.642 0.000 2.466 285 I HA 0.280 4.450 4.170 0.001 0.000 0.289 285 I C -1.030 174.874 176.117 -0.355 0.000 1.026 285 I CA -0.768 60.294 61.300 -0.396 0.000 1.078 285 I CB 1.462 39.184 38.000 -0.462 0.000 1.249 285 I HN 0.435 nan 8.210 nan 0.000 0.429 286 W N 3.641 124.916 121.300 -0.043 0.000 2.706 286 W HA 0.315 4.976 4.660 0.001 0.000 0.346 286 W C 0.104 176.761 176.519 0.229 0.000 1.071 286 W CA -0.653 56.734 57.345 0.070 0.000 1.206 286 W CB 1.626 31.148 29.460 0.102 0.000 1.413 286 W HN 0.434 nan 8.180 nan 0.000 0.542 287 N N 2.660 121.686 118.700 0.543 0.000 2.452 287 N HA -0.032 4.708 4.740 0.001 0.000 0.266 287 N C 0.741 176.530 175.510 0.465 0.000 1.209 287 N CA 0.197 53.589 53.050 0.571 0.000 0.929 287 N CB 1.101 39.848 38.487 0.434 0.000 1.063 287 N HN 0.537 nan 8.380 nan 0.000 0.472 288 L N 3.865 125.301 121.223 0.354 0.000 2.042 288 L HA -0.210 4.130 4.340 0.001 0.000 0.210 288 L C 2.132 179.188 176.870 0.310 0.000 1.076 288 L CA 1.429 56.442 54.840 0.289 0.000 0.749 288 L CB -0.022 42.147 42.059 0.183 0.000 0.893 288 L HN 0.620 nan 8.230 nan 0.000 0.432 289 Q N -0.977 118.946 119.800 0.204 0.000 2.062 289 Q HA -0.126 4.214 4.340 0.001 0.000 0.196 289 Q C 2.223 178.288 176.000 0.109 0.000 0.967 289 Q CA 2.094 57.972 55.803 0.126 0.000 0.832 289 Q CB -0.305 28.486 28.738 0.088 0.000 0.899 289 Q HN 0.684 nan 8.270 nan 0.000 0.442 290 T N -2.511 112.134 114.554 0.151 0.000 3.054 290 T HA 0.083 4.434 4.350 0.001 0.000 0.259 290 T C 0.679 175.452 174.700 0.123 0.000 1.092 290 T CA 0.574 62.745 62.100 0.118 0.000 1.121 290 T CB 0.188 69.135 68.868 0.132 0.000 0.912 290 T HN 0.315 nan 8.240 nan 0.000 0.489 291 K N 0.309 120.841 120.400 0.219 0.000 3.553 291 K HA -0.146 4.175 4.320 0.001 0.000 0.303 291 K C -0.477 176.361 176.600 0.396 0.000 1.327 291 K CA 1.049 57.477 56.287 0.236 0.000 0.983 291 K CB -1.774 30.652 32.500 -0.123 0.000 1.275 291 K HN 0.626 nan 8.250 nan 0.000 0.453 292 E N 1.179 121.576 120.200 0.329 0.000 2.354 292 E HA 0.222 4.573 4.350 0.001 0.000 0.269 292 E C 0.151 176.930 176.600 0.300 0.000 1.036 292 E CA -0.345 56.224 56.400 0.281 0.000 0.876 292 E CB 0.765 30.567 29.700 0.169 0.000 1.009 292 E HN 0.132 nan 8.360 nan 0.000 0.416 293 I N 3.154 123.819 120.570 0.157 0.000 2.598 293 I HA -0.104 4.067 4.170 0.001 0.000 0.284 293 I C 1.276 177.313 176.117 -0.132 0.000 1.140 293 I CA 0.107 61.316 61.300 -0.153 0.000 1.420 293 I CB 0.540 38.406 38.000 -0.224 0.000 1.387 293 I HN 0.479 nan 8.210 nan 0.000 0.553 294 V N 2.024 121.806 119.914 -0.220 0.000 3.621 294 V HA 0.300 4.421 4.120 0.001 0.000 0.263 294 V C 0.387 176.287 176.094 -0.322 0.000 1.272 294 V CA 0.241 62.395 62.300 -0.243 0.000 1.080 294 V CB 0.008 31.642 31.823 -0.315 0.000 0.816 294 V HN 0.853 nan 8.190 nan 0.000 0.451 295 Q N 0.213 119.774 119.800 -0.399 0.000 2.479 295 Q HA 0.500 4.841 4.340 0.001 0.000 0.276 295 Q C -1.880 173.814 176.000 -0.510 0.000 0.989 295 Q CA -0.593 54.975 55.803 -0.393 0.000 0.864 295 Q CB 2.677 31.201 28.738 -0.356 0.000 1.444 295 Q HN 0.493 nan 8.270 nan 0.000 0.388 296 K N 2.936 123.037 120.400 -0.499 0.000 2.376 296 K HA 0.509 4.829 4.320 0.001 0.000 0.257 296 K C -1.046 175.259 176.600 -0.492 0.000 0.939 296 K CA -0.489 55.416 56.287 -0.636 0.000 0.809 296 K CB 1.502 33.578 32.500 -0.708 0.000 1.121 296 K HN 0.423 nan 8.250 nan 0.000 0.425 297 L N 3.161 124.043 121.223 -0.568 0.000 2.257 297 L HA 0.347 4.687 4.340 0.001 0.000 0.290 297 L C -0.037 176.606 176.870 -0.379 0.000 1.044 297 L CA -0.591 53.863 54.840 -0.643 0.000 0.810 297 L CB 1.023 42.269 42.059 -1.354 0.000 1.193 297 L HN 0.546 nan 8.230 nan 0.000 0.425 298 Q N 1.841 121.560 119.800 -0.136 0.000 2.256 298 Q HA 0.589 4.929 4.340 0.001 0.000 0.257 298 Q C 0.422 176.538 176.000 0.194 0.000 0.936 298 Q CA 0.313 56.125 55.803 0.014 0.000 0.903 298 Q CB 1.778 30.504 28.738 -0.019 0.000 1.263 298 Q HN 0.846 nan 8.270 nan 0.000 0.440 299 G N 2.478 111.374 108.800 0.159 0.000 3.914 299 G HA2 -0.086 3.875 3.960 0.001 0.000 0.187 299 G HA3 -0.086 3.875 3.960 0.001 0.000 0.187 299 G C -0.237 174.673 174.900 0.016 0.000 0.927 299 G CA -0.486 44.667 45.100 0.088 0.000 0.893 299 G HN 0.636 nan 8.290 nan 0.000 0.354 300 H N 1.344 120.500 119.070 0.143 0.000 2.757 300 H HA 0.393 4.949 4.556 0.001 0.000 0.370 300 H C 1.069 176.425 175.328 0.047 0.000 1.172 300 H CA 1.463 57.560 56.048 0.083 0.000 1.426 300 H CB 1.459 31.276 29.762 0.091 0.000 1.438 300 H HN 0.303 nan 8.280 nan 0.000 0.612 301 T N -1.659 113.002 114.554 0.179 0.000 3.200 301 T HA 0.187 4.538 4.350 0.001 0.000 0.284 301 T C 0.046 174.786 174.700 0.066 0.000 1.009 301 T CA -0.483 61.673 62.100 0.094 0.000 0.907 301 T CB 0.402 69.307 68.868 0.062 0.000 1.120 301 T HN 0.418 nan 8.240 nan 0.000 0.534 302 D N 0.096 120.532 120.400 0.060 0.000 2.643 302 D HA 0.342 4.982 4.640 0.001 0.000 0.283 302 D C -0.605 175.672 176.300 -0.039 0.000 1.242 302 D CA -0.641 53.359 54.000 0.001 0.000 0.863 302 D CB 2.245 43.029 40.800 -0.026 0.000 1.382 302 D HN -0.043 nan 8.370 nan 0.000 0.444 303 V N 1.011 120.871 119.914 -0.091 0.000 2.726 303 V HA -0.021 4.099 4.120 0.001 0.000 0.304 303 V C 0.423 176.411 176.094 -0.177 0.000 1.115 303 V CA 0.172 62.389 62.300 -0.139 0.000 1.264 303 V CB 0.440 32.073 31.823 -0.318 0.000 0.867 303 V HN 0.285 nan 8.190 nan 0.000 0.498 304 V N 7.315 127.154 119.914 -0.125 0.000 2.339 304 V HA 0.149 4.270 4.120 0.001 0.000 0.261 304 V C 0.884 176.921 176.094 -0.096 0.000 1.058 304 V CA 0.102 62.300 62.300 -0.171 0.000 0.897 304 V CB 0.728 32.490 31.823 -0.102 0.000 1.052 304 V HN 0.833 nan 8.190 nan 0.000 0.480 305 I N 4.040 124.541 120.570 -0.115 0.000 2.876 305 I HA 0.119 4.290 4.170 0.001 0.000 0.264 305 I C 1.034 177.220 176.117 0.114 0.000 1.204 305 I CA 1.064 62.349 61.300 -0.026 0.000 1.485 305 I CB 0.511 38.471 38.000 -0.066 0.000 1.103 305 I HN 0.586 nan 8.210 nan 0.000 0.446 306 S N -0.977 114.750 115.700 0.045 0.000 2.536 306 S HA 0.703 5.173 4.470 0.001 0.000 0.271 306 S C -0.488 174.087 174.600 -0.041 0.000 1.134 306 S CA -0.164 58.067 58.200 0.051 0.000 0.897 306 S CB 0.988 64.120 63.200 -0.114 0.000 1.094 306 S HN 0.310 nan 8.310 nan 0.000 0.473 307 T N 0.800 115.326 114.554 -0.047 0.000 2.903 307 T HA 0.921 5.272 4.350 0.001 0.000 0.299 307 T C -0.618 174.066 174.700 -0.027 0.000 1.093 307 T CA -0.727 61.361 62.100 -0.020 0.000 1.002 307 T CB 1.511 70.377 68.868 -0.004 0.000 1.127 307 T HN 1.202 nan 8.240 nan 0.000 0.488 308 A N 0.500 123.356 122.820 0.059 0.000 2.515 308 A HA 0.728 5.049 4.320 0.001 0.000 0.298 308 A C -0.756 177.059 177.584 0.385 0.000 1.059 308 A CA -0.880 51.258 52.037 0.170 0.000 0.698 308 A CB 1.216 20.258 19.000 0.071 0.000 1.289 308 A HN 1.095 nan 8.150 nan 0.000 0.404 309 C N 1.934 121.469 119.300 0.391 0.000 2.351 309 C HA 0.549 5.010 4.460 0.001 0.000 0.326 309 C C 0.406 175.529 174.990 0.222 0.000 1.272 309 C CA -0.551 58.664 59.018 0.328 0.000 1.650 309 C CB 0.421 28.310 27.740 0.249 0.000 2.257 309 C HN 0.927 nan 8.230 nan 0.000 0.505 310 H N 5.166 124.086 119.070 -0.251 0.000 2.897 310 H HA 0.058 4.615 4.556 0.002 0.000 0.347 310 H C -1.318 173.884 175.328 -0.210 0.000 1.068 310 H CA -0.318 55.317 56.048 -0.688 0.000 1.426 310 H CB 1.432 30.691 29.762 -0.838 0.000 1.410 310 H HN 0.475 nan 8.280 nan 0.000 0.597 311 P HA -0.088 nan 4.420 nan 0.000 0.223 311 P C 0.922 178.226 177.300 0.007 0.000 1.151 311 P CA 1.576 64.577 63.100 -0.165 0.000 0.787 311 P CB 0.408 31.966 31.700 -0.237 0.000 0.788 312 T N -6.053 108.610 114.554 0.181 0.000 2.980 312 T HA 0.177 4.527 4.350 0.001 0.000 0.252 312 T C 0.664 175.478 174.700 0.190 0.000 0.962 312 T CA -0.173 62.038 62.100 0.185 0.000 0.932 312 T CB 0.211 69.171 68.868 0.153 0.000 1.188 312 T HN -0.117 nan 8.240 nan 0.000 0.500 313 E N 2.335 122.689 120.200 0.256 0.000 2.222 313 E HA 0.399 4.750 4.350 0.001 0.000 0.267 313 E C -0.711 175.933 176.600 0.074 0.000 0.963 313 E CA -0.743 55.674 56.400 0.029 0.000 0.837 313 E CB 0.827 30.410 29.700 -0.196 0.000 1.183 313 E HN 0.185 nan 8.360 nan 0.000 0.403 314 N N 1.870 120.618 118.700 0.080 0.000 2.971 314 N HA 0.183 4.924 4.740 0.001 0.000 0.294 314 N C -0.446 175.227 175.510 0.272 0.000 1.210 314 N CA 0.326 53.482 53.050 0.178 0.000 1.157 314 N CB -0.262 38.259 38.487 0.057 0.000 1.450 314 N HN 0.290 nan 8.380 nan 0.000 0.527 315 I N 1.257 121.998 120.570 0.286 0.000 2.545 315 I HA 0.445 4.616 4.170 0.001 0.000 0.292 315 I C -0.129 176.209 176.117 0.368 0.000 1.040 315 I CA -0.724 60.770 61.300 0.323 0.000 1.068 315 I CB 2.089 40.114 38.000 0.041 0.000 1.251 315 I HN -0.062 nan 8.210 nan 0.000 0.424 316 I N 4.565 125.392 120.570 0.428 0.000 2.474 316 I HA 0.623 4.794 4.170 0.001 0.000 0.294 316 I C -0.026 176.411 176.117 0.533 0.000 1.005 316 I CA -0.566 60.943 61.300 0.349 0.000 1.113 316 I CB 2.062 40.018 38.000 -0.074 0.000 1.289 316 I HN 0.614 nan 8.210 nan 0.000 0.436 317 A N 4.543 127.645 122.820 0.470 0.000 2.317 317 A HA 0.809 5.130 4.320 0.001 0.000 0.327 317 A C -0.318 177.389 177.584 0.205 0.000 1.178 317 A CA -0.404 51.786 52.037 0.256 0.000 0.817 317 A CB 1.002 19.927 19.000 -0.125 0.000 1.189 317 A HN 0.710 nan 8.150 nan 0.000 0.489 318 S N 0.558 116.434 115.700 0.293 0.000 2.568 318 S HA 0.918 5.389 4.470 0.001 0.000 0.293 318 S C -0.471 174.220 174.600 0.153 0.000 1.089 318 S CA -0.136 58.213 58.200 0.248 0.000 0.945 318 S CB 1.890 65.379 63.200 0.481 0.000 1.077 318 S HN 2.099 nan 8.310 nan 0.000 0.485 319 A N 0.563 123.339 122.820 -0.073 0.000 2.515 319 A HA 0.977 5.297 4.320 0.001 0.000 0.298 319 A C -0.462 176.928 177.584 -0.323 0.000 1.059 319 A CA -0.551 51.394 52.037 -0.153 0.000 0.698 319 A CB 1.322 20.261 19.000 -0.102 0.000 1.289 319 A HN 1.800 nan 8.150 nan 0.000 0.404 320 A N 0.971 123.607 122.820 -0.307 0.000 2.435 320 A HA 0.842 5.163 4.320 0.001 0.000 0.296 320 A C -0.278 177.214 177.584 -0.154 0.000 1.147 320 A CA -0.647 51.215 52.037 -0.291 0.000 0.775 320 A CB 0.598 19.396 19.000 -0.337 0.000 1.340 320 A HN 0.878 nan 8.150 nan 0.000 0.427 321 L N 0.114 121.244 121.223 -0.154 0.000 2.540 321 L HA 0.217 4.558 4.340 0.001 0.000 0.215 321 L C 2.119 178.951 176.870 -0.062 0.000 1.204 321 L CA -0.318 54.446 54.840 -0.127 0.000 0.841 321 L CB 0.184 42.126 42.059 -0.196 0.000 1.420 321 L HN 1.030 nan 8.230 nan 0.000 0.519 322 E N 0.070 120.245 120.200 -0.041 0.000 2.347 322 E HA -0.226 4.125 4.350 0.001 0.000 0.196 322 E C 1.079 177.681 176.600 0.003 0.000 1.008 322 E CA 1.017 57.410 56.400 -0.012 0.000 0.852 322 E CB -0.569 29.129 29.700 -0.004 0.000 0.783 322 E HN 0.687 nan 8.360 nan 0.000 0.505 323 N N 0.457 119.159 118.700 0.003 0.000 2.512 323 N HA -0.126 4.615 4.740 0.001 0.000 0.183 323 N C 0.998 176.523 175.510 0.024 0.000 1.073 323 N CA 1.033 54.092 53.050 0.015 0.000 0.911 323 N CB 0.211 38.709 38.487 0.018 0.000 0.964 323 N HN 0.228 nan 8.380 nan 0.000 0.447 324 D N -0.079 120.337 120.400 0.027 0.000 3.239 324 D HA 0.048 4.688 4.640 0.001 0.000 0.265 324 D C 0.160 176.491 176.300 0.052 0.000 1.442 324 D CA 0.665 54.697 54.000 0.055 0.000 1.178 324 D CB 0.382 41.236 40.800 0.090 0.000 1.198 324 D HN -0.041 nan 8.370 nan 0.000 0.366 325 K N 0.261 120.684 120.400 0.037 0.000 3.407 325 K HA -0.131 4.189 4.320 0.001 0.000 0.312 325 K C -0.128 176.518 176.600 0.077 0.000 1.302 325 K CA 1.026 57.342 56.287 0.048 0.000 0.931 325 K CB -2.283 30.252 32.500 0.058 0.000 1.257 325 K HN 0.498 nan 8.250 nan 0.000 0.454 326 T N -1.628 112.975 114.554 0.081 0.000 2.950 326 T HA 0.773 5.123 4.350 0.001 0.000 0.288 326 T C 0.150 174.903 174.700 0.088 0.000 1.035 326 T CA -1.038 61.099 62.100 0.063 0.000 1.028 326 T CB 1.951 70.838 68.868 0.033 0.000 1.109 326 T HN 0.162 nan 8.240 nan 0.000 0.514 327 I N 0.998 121.544 120.570 -0.039 0.000 2.441 327 I HA 0.487 4.658 4.170 0.001 0.000 0.295 327 I C 0.062 176.121 176.117 -0.096 0.000 0.994 327 I CA -0.947 60.316 61.300 -0.062 0.000 1.144 327 I CB 1.991 39.811 38.000 -0.299 0.000 1.314 327 I HN 0.543 nan 8.210 nan 0.000 0.445 328 K N 6.158 126.554 120.400 -0.007 0.000 2.259 328 K HA 0.701 5.022 4.320 0.001 0.000 0.252 328 K C -1.361 175.106 176.600 -0.222 0.000 0.936 328 K CA -0.700 55.431 56.287 -0.261 0.000 0.810 328 K CB 2.476 34.646 32.500 -0.551 0.000 1.143 328 K HN 0.422 nan 8.250 nan 0.000 0.427 329 L N 2.602 123.649 121.223 -0.293 0.000 2.313 329 L HA 0.515 4.856 4.340 0.001 0.000 0.283 329 L C -1.327 175.451 176.870 -0.153 0.000 1.013 329 L CA -0.774 54.055 54.840 -0.019 0.000 0.816 329 L CB 0.819 42.997 42.059 0.197 0.000 1.236 329 L HN 0.520 nan 8.230 nan 0.000 0.419 330 W N 2.961 124.369 121.300 0.181 0.000 2.736 330 W HA 0.613 5.273 4.660 0.001 0.000 0.335 330 W C -0.500 176.216 176.519 0.328 0.000 1.059 330 W CA -0.683 56.783 57.345 0.200 0.000 1.226 330 W CB 1.515 31.080 29.460 0.176 0.000 1.416 330 W HN 0.169 nan 8.180 nan 0.000 0.505 331 K N 1.656 122.318 120.400 0.436 0.000 2.371 331 K HA 0.703 5.024 4.320 0.001 0.000 0.251 331 K C -0.744 175.828 176.600 -0.046 0.000 0.934 331 K CA -0.975 55.450 56.287 0.228 0.000 0.798 331 K CB 2.523 35.094 32.500 0.119 0.000 1.204 331 K HN 0.337 nan 8.250 nan 0.000 0.427 332 S N 0.609 116.077 115.700 -0.387 0.000 2.568 332 S HA 0.223 4.694 4.470 0.001 0.000 0.293 332 S C -0.098 174.343 174.600 -0.265 0.000 1.089 332 S CA -0.680 57.175 58.200 -0.575 0.000 0.945 332 S CB 1.162 63.523 63.200 -1.399 0.000 1.077 332 S HN 0.559 nan 8.310 nan 0.000 0.485 333 D N 0.996 121.291 120.400 -0.174 0.000 2.317 333 D HA 0.115 4.755 4.640 0.001 0.000 0.211 333 D C 0.902 177.175 176.300 -0.045 0.000 0.966 333 D CA 0.829 54.779 54.000 -0.083 0.000 0.876 333 D CB -0.180 40.587 40.800 -0.055 0.000 0.927 333 D HN 0.640 nan 8.370 nan 0.000 0.519 334 C N 0.000 119.276 119.300 -0.041 0.000 2.653 334 C HA 0.000 4.461 4.460 0.001 0.000 0.325 334 C CA 0.000 59.061 59.018 0.072 0.000 1.963 334 C CB 0.000 27.804 27.740 0.107 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568