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 2h6k_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 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 0.000 177.450 177.300 0.249 0.000 1.155 30 P CA 0.000 63.195 63.100 0.158 0.000 0.800 30 P CB 0.000 31.833 31.700 0.221 0.000 0.726 31 V N 1.970 121.997 119.914 0.190 0.000 2.255 31 V HA -0.069 4.054 4.120 0.005 0.000 0.247 31 V C 0.524 176.779 176.094 0.268 0.000 1.051 31 V CA 1.993 64.407 62.300 0.190 0.000 1.018 31 V CB -0.181 31.703 31.823 0.103 0.000 0.641 31 V HN 0.656 nan 8.190 nan 0.000 0.445 32 K N 0.046 120.556 120.400 0.184 0.000 2.532 32 K HA 0.459 4.783 4.320 0.005 0.000 0.265 32 K C -2.813 173.744 176.600 -0.072 0.000 0.948 32 K CA -1.645 54.623 56.287 -0.031 0.000 0.842 32 K CB 2.214 34.654 32.500 -0.099 0.000 1.392 32 K HN 0.041 nan 8.250 nan 0.000 0.436 33 P HA 0.168 nan 4.420 nan 0.000 0.279 33 P C -0.891 176.302 177.300 -0.178 0.000 1.276 33 P CA -0.427 62.550 63.100 -0.205 0.000 0.801 33 P CB 0.441 31.935 31.700 -0.342 0.000 1.127 34 N N -1.086 117.497 118.700 -0.195 0.000 2.610 34 N HA 0.077 4.820 4.740 0.005 0.000 0.307 34 N C -0.895 174.534 175.510 -0.136 0.000 1.813 34 N CA -0.645 52.324 53.050 -0.135 0.000 0.901 34 N CB -1.109 37.320 38.487 -0.096 0.000 1.354 34 N HN 0.181 nan 8.380 nan 0.000 0.491 35 Y N 1.448 121.709 120.300 -0.066 0.000 2.895 35 Y HA 0.229 4.783 4.550 0.007 0.000 0.334 35 Y C 1.033 176.995 175.900 0.103 0.000 1.261 35 Y CA 0.546 58.656 58.100 0.017 0.000 1.560 35 Y CB 0.403 38.822 38.460 -0.069 0.000 1.253 35 Y HN 0.441 nan 8.280 nan 0.000 0.582 36 A N 3.849 126.863 122.820 0.323 0.000 2.475 36 A HA 0.583 4.906 4.320 0.005 0.000 0.301 36 A C -1.515 176.228 177.584 0.265 0.000 1.059 36 A CA -0.956 51.248 52.037 0.279 0.000 0.710 36 A CB 1.122 20.172 19.000 0.084 0.000 1.288 36 A HN 0.635 nan 8.150 nan 0.000 0.408 37 L N 1.564 122.845 121.223 0.096 0.000 2.513 37 L HA 0.265 4.608 4.340 0.005 0.000 0.272 37 L C 0.847 177.506 176.870 -0.352 0.000 1.187 37 L CA 0.803 55.398 54.840 -0.407 0.000 0.895 37 L CB 0.192 41.898 42.059 -0.589 0.000 1.147 37 L HN 0.754 nan 8.230 nan 0.000 0.483 38 K N 4.469 124.606 120.400 -0.437 0.000 2.306 38 K HA 0.296 4.620 4.320 0.005 0.000 0.200 38 K C -0.437 175.556 176.600 -1.010 0.000 1.083 38 K CA 0.762 56.665 56.287 -0.640 0.000 0.959 38 K CB 0.347 32.550 32.500 -0.496 0.000 0.994 38 K HN 0.435 nan 8.250 nan 0.000 0.492 39 F N 0.143 119.955 119.950 -0.229 0.000 2.613 39 F HA 0.328 4.858 4.527 0.004 0.000 0.310 39 F C -0.406 175.224 175.800 -0.284 0.000 1.085 39 F CA -0.860 57.025 58.000 -0.192 0.000 0.945 39 F CB 2.125 41.061 39.000 -0.108 0.000 1.298 39 F HN -0.391 nan 8.300 nan 0.000 0.455 40 T N 3.723 118.257 114.554 -0.033 0.000 2.809 40 T HA 0.599 4.952 4.350 0.005 0.000 0.284 40 T C -0.726 173.921 174.700 -0.088 0.000 0.992 40 T CA -0.549 61.476 62.100 -0.125 0.000 0.957 40 T CB 0.623 69.402 68.868 -0.147 0.000 0.942 40 T HN 0.339 nan 8.240 nan 0.000 0.439 41 L N 3.003 124.101 121.223 -0.208 0.000 2.276 41 L HA 0.774 5.117 4.340 0.005 0.000 0.286 41 L C 0.337 177.041 176.870 -0.277 0.000 1.024 41 L CA -0.967 53.656 54.840 -0.361 0.000 0.826 41 L CB 0.890 42.365 42.059 -0.972 0.000 1.211 41 L HN 0.629 nan 8.230 nan 0.000 0.422 42 A N 1.907 124.701 122.820 -0.044 0.000 2.320 42 A HA 0.919 5.242 4.320 0.005 0.000 0.334 42 A C 0.681 178.355 177.584 0.150 0.000 1.147 42 A CA 0.386 52.445 52.037 0.037 0.000 0.820 42 A CB 1.639 20.651 19.000 0.021 0.000 1.218 42 A HN 0.887 nan 8.150 nan 0.000 0.482 43 G N -0.173 108.689 108.800 0.102 0.000 3.859 43 G HA2 0.008 3.971 3.960 0.005 0.000 0.198 43 G HA3 0.008 3.971 3.960 0.005 0.000 0.198 43 G C 0.128 175.003 174.900 -0.041 0.000 0.972 43 G CA -0.351 44.742 45.100 -0.012 0.000 0.882 43 G HN 0.763 nan 8.290 nan 0.000 0.364 44 H N 1.712 120.851 119.070 0.116 0.000 2.871 44 H HA 0.319 4.878 4.556 0.005 0.000 0.355 44 H C 1.632 176.972 175.328 0.019 0.000 1.092 44 H CA 1.401 57.487 56.048 0.063 0.000 1.420 44 H CB 1.603 31.413 29.762 0.080 0.000 1.400 44 H HN 0.355 nan 8.280 nan 0.000 0.604 45 T N -0.262 114.381 114.554 0.149 0.000 3.069 45 T HA 0.257 4.610 4.350 0.005 0.000 0.252 45 T C 0.597 175.325 174.700 0.047 0.000 1.053 45 T CA -0.047 62.093 62.100 0.066 0.000 0.964 45 T CB 0.861 69.750 68.868 0.035 0.000 1.005 45 T HN 0.355 nan 8.240 nan 0.000 0.532 46 K N 0.148 120.577 120.400 0.047 0.000 2.318 46 K HA 0.748 5.071 4.320 0.005 0.000 0.265 46 K C -0.705 175.881 176.600 -0.024 0.000 1.055 46 K CA -1.123 55.167 56.287 0.004 0.000 0.896 46 K CB 1.743 34.233 32.500 -0.016 0.000 1.479 46 K HN 0.111 nan 8.250 nan 0.000 0.449 47 A N 1.029 123.820 122.820 -0.048 0.000 2.587 47 A HA 0.115 4.438 4.320 0.005 0.000 0.235 47 A C 0.106 177.608 177.584 -0.137 0.000 1.044 47 A CA -0.002 51.988 52.037 -0.079 0.000 0.754 47 A CB -0.237 18.712 19.000 -0.084 0.000 0.968 47 A HN 0.332 nan 8.150 nan 0.000 0.509 48 V N 3.011 122.836 119.914 -0.149 0.000 2.649 48 V HA 0.269 4.392 4.120 0.005 0.000 0.292 48 V C 1.418 177.414 176.094 -0.164 0.000 1.055 48 V CA 0.723 62.893 62.300 -0.217 0.000 1.023 48 V CB 1.295 33.032 31.823 -0.143 0.000 0.992 48 V HN 1.218 nan 8.190 nan 0.000 0.480 49 S N 1.347 116.950 115.700 -0.162 0.000 2.527 49 S HA 0.237 4.710 4.470 0.005 0.000 0.227 49 S C 0.645 175.245 174.600 -0.000 0.000 1.059 49 S CA 0.316 58.466 58.200 -0.082 0.000 0.919 49 S CB 0.538 63.672 63.200 -0.111 0.000 0.805 49 S HN 0.719 nan 8.310 nan 0.000 0.500 50 S N 0.399 116.046 115.700 -0.090 0.000 2.535 50 S HA 0.610 5.083 4.470 0.005 0.000 0.272 50 S C -1.464 173.011 174.600 -0.208 0.000 1.149 50 S CA -0.345 57.727 58.200 -0.212 0.000 0.888 50 S CB 1.615 64.711 63.200 -0.174 0.000 1.110 50 S HN 1.015 nan 8.310 nan 0.000 0.463 51 V N 1.798 121.537 119.914 -0.292 0.000 2.735 51 V HA 0.887 5.011 4.120 0.005 0.000 0.310 51 V C -1.342 174.627 176.094 -0.209 0.000 1.061 51 V CA -0.760 61.422 62.300 -0.197 0.000 0.913 51 V CB 1.927 33.631 31.823 -0.198 0.000 1.005 51 V HN 0.743 nan 8.190 nan 0.000 0.428 52 K N 3.558 123.920 120.400 -0.064 0.000 2.513 52 K HA 0.546 4.869 4.320 0.005 0.000 0.251 52 K C -1.484 175.242 176.600 0.210 0.000 0.939 52 K CA -0.251 56.099 56.287 0.106 0.000 0.793 52 K CB 2.340 35.016 32.500 0.293 0.000 1.241 52 K HN 0.698 nan 8.250 nan 0.000 0.431 53 F N 1.510 121.564 119.950 0.174 0.000 2.429 53 F HA 0.096 4.628 4.527 0.008 0.000 0.348 53 F C 1.581 177.142 175.800 -0.398 0.000 1.109 53 F CA 0.087 58.067 58.000 -0.033 0.000 1.232 53 F CB 0.761 39.673 39.000 -0.147 0.000 1.157 53 F HN 0.421 nan 8.300 nan 0.000 0.564 54 S N 2.993 118.266 115.700 -0.712 0.000 2.573 54 S HA 0.127 4.600 4.470 0.005 0.000 0.277 54 S C -1.966 172.311 174.600 -0.540 0.000 1.346 54 S CA -1.012 56.359 58.200 -1.382 0.000 1.034 54 S CB 0.864 63.213 63.200 -1.419 0.000 0.879 54 S HN 0.402 nan 8.310 nan 0.000 0.528 55 P HA -0.095 nan 4.420 nan 0.000 0.220 55 P C 0.874 178.074 177.300 -0.167 0.000 1.148 55 P CA 1.139 64.141 63.100 -0.162 0.000 0.803 55 P CB -0.221 31.438 31.700 -0.068 0.000 0.782 56 N N -1.240 117.345 118.700 -0.192 0.000 2.398 56 N HA 0.064 4.807 4.740 0.005 0.000 0.188 56 N C 1.317 176.738 175.510 -0.148 0.000 1.122 56 N CA 0.776 53.745 53.050 -0.134 0.000 0.866 56 N CB -1.015 37.415 38.487 -0.095 0.000 0.970 56 N HN 0.176 nan 8.380 nan 0.000 0.462 57 G N 0.936 109.575 108.800 -0.269 0.000 2.205 57 G HA2 -0.419 3.544 3.960 0.005 0.000 0.261 57 G HA3 -0.419 3.544 3.960 0.005 0.000 0.261 57 G C 0.838 175.613 174.900 -0.207 0.000 0.980 57 G CA 0.625 45.521 45.100 -0.339 0.000 0.632 57 G HN 0.659 nan 8.290 nan 0.000 0.533 58 E N -1.227 118.799 120.200 -0.290 0.000 2.208 58 E HA 0.112 4.465 4.350 0.005 0.000 0.193 58 E C 0.947 177.130 176.600 -0.694 0.000 0.988 58 E CA 0.321 56.403 56.400 -0.530 0.000 0.828 58 E CB 0.043 29.310 29.700 -0.721 0.000 0.763 58 E HN 0.701 nan 8.360 nan 0.000 0.478 59 W N 0.525 121.759 121.300 -0.111 0.000 2.781 59 W HA 0.544 5.208 4.660 0.007 0.000 0.345 59 W C -0.982 175.602 176.519 0.109 0.000 1.085 59 W CA -1.333 56.014 57.345 0.003 0.000 1.198 59 W CB 1.499 30.977 29.460 0.029 0.000 1.423 59 W HN -0.090 nan 8.180 nan 0.000 0.532 60 L N 2.647 124.179 121.223 0.515 0.000 2.341 60 L HA 0.849 5.192 4.340 0.005 0.000 0.278 60 L C -0.394 176.798 176.870 0.537 0.000 1.005 60 L CA -0.547 54.480 54.840 0.312 0.000 0.818 60 L CB 1.203 43.278 42.059 0.027 0.000 1.259 60 L HN 0.485 nan 8.230 nan 0.000 0.418 61 A N 3.088 126.214 122.820 0.511 0.000 2.324 61 A HA 0.843 5.166 4.320 0.005 0.000 0.330 61 A C -0.626 177.086 177.584 0.213 0.000 1.165 61 A CA -0.137 52.082 52.037 0.304 0.000 0.813 61 A CB 1.081 20.073 19.000 -0.013 0.000 1.197 61 A HN 0.806 nan 8.150 nan 0.000 0.484 62 S N 0.948 116.811 115.700 0.271 0.000 2.542 62 S HA 0.839 5.313 4.470 0.005 0.000 0.293 62 S C -0.265 174.432 174.600 0.162 0.000 1.089 62 S CA -0.043 58.301 58.200 0.240 0.000 0.961 62 S CB 1.559 65.038 63.200 0.466 0.000 1.062 62 S HN 1.655 nan 8.310 nan 0.000 0.483 63 S N 0.770 116.466 115.700 -0.006 0.000 2.638 63 S HA 0.891 5.364 4.470 0.005 0.000 0.302 63 S C -0.460 173.966 174.600 -0.290 0.000 1.096 63 S CA -0.684 57.459 58.200 -0.095 0.000 0.953 63 S CB 1.570 64.721 63.200 -0.082 0.000 1.107 63 S HN 1.270 nan 8.310 nan 0.000 0.503 64 S N -0.449 115.067 115.700 -0.306 0.000 2.579 64 S HA 0.645 5.118 4.470 0.005 0.000 0.272 64 S C 0.748 175.234 174.600 -0.189 0.000 1.141 64 S CA -0.193 57.786 58.200 -0.368 0.000 0.843 64 S CB 1.046 63.820 63.200 -0.709 0.000 1.122 64 S HN 1.524 nan 8.310 nan 0.000 0.468 65 A N 1.587 124.312 122.820 -0.157 0.000 2.186 65 A HA -0.061 4.262 4.320 0.005 0.000 0.219 65 A C 1.349 178.891 177.584 -0.070 0.000 1.159 65 A CA 2.029 54.001 52.037 -0.109 0.000 0.680 65 A CB -0.912 18.035 19.000 -0.089 0.000 0.787 65 A HN 0.918 nan 8.150 nan 0.000 0.467 66 D N -1.227 119.142 120.400 -0.052 0.000 2.363 66 D HA -0.059 4.585 4.640 0.005 0.000 0.226 66 D C 0.634 176.945 176.300 0.018 0.000 1.020 66 D CA 0.621 54.623 54.000 0.005 0.000 0.892 66 D CB -0.447 40.391 40.800 0.063 0.000 0.900 66 D HN 0.532 nan 8.370 nan 0.000 0.531 67 K N -1.614 118.785 120.400 -0.002 0.000 3.553 67 K HA -0.158 4.165 4.320 0.005 0.000 0.303 67 K C -0.266 176.368 176.600 0.056 0.000 1.327 67 K CA 0.645 56.951 56.287 0.031 0.000 0.983 67 K CB -1.880 30.652 32.500 0.053 0.000 1.275 67 K HN 0.294 nan 8.250 nan 0.000 0.453 68 L N 1.147 122.401 121.223 0.053 0.000 2.330 68 L HA 0.607 4.950 4.340 0.005 0.000 0.271 68 L C 0.305 177.215 176.870 0.066 0.000 1.013 68 L CA -1.203 53.666 54.840 0.048 0.000 0.816 68 L CB 1.408 43.519 42.059 0.088 0.000 1.287 68 L HN -0.024 nan 8.230 nan 0.000 0.435 69 I N 1.583 122.103 120.570 -0.084 0.000 2.412 69 I HA 0.384 4.557 4.170 0.005 0.000 0.296 69 I C -0.323 175.718 176.117 -0.126 0.000 0.987 69 I CA -0.491 60.740 61.300 -0.114 0.000 1.180 69 I CB 1.681 39.449 38.000 -0.387 0.000 1.340 69 I HN 0.498 nan 8.210 nan 0.000 0.455 70 K N 5.903 126.287 120.400 -0.027 0.000 2.318 70 K HA 0.660 4.983 4.320 0.005 0.000 0.249 70 K C -1.289 175.090 176.600 -0.369 0.000 0.942 70 K CA -0.814 55.317 56.287 -0.261 0.000 0.808 70 K CB 2.528 34.834 32.500 -0.323 0.000 1.189 70 K HN 0.320 nan 8.250 nan 0.000 0.428 71 I N 1.770 121.914 120.570 -0.710 0.000 2.474 71 I HA 0.436 4.610 4.170 0.005 0.000 0.294 71 I C -1.079 174.629 176.117 -0.682 0.000 1.005 71 I CA -0.800 60.196 61.300 -0.508 0.000 1.113 71 I CB 1.065 38.709 38.000 -0.594 0.000 1.289 71 I HN 0.608 nan 8.210 nan 0.000 0.436 72 W N 2.591 123.934 121.300 0.073 0.000 3.032 72 W HA 0.634 5.297 4.660 0.005 0.000 0.335 72 W C 0.409 177.145 176.519 0.362 0.000 1.154 72 W CA -1.021 56.410 57.345 0.143 0.000 1.204 72 W CB 1.276 30.796 29.460 0.100 0.000 1.416 72 W HN 0.662 nan 8.180 nan 0.000 0.521 73 G N 0.767 109.862 108.800 0.492 0.000 2.313 73 G HA2 0.375 4.338 3.960 0.005 0.000 0.250 73 G HA3 0.375 4.338 3.960 0.005 0.000 0.250 73 G C 0.777 175.712 174.900 0.059 0.000 1.281 73 G CA 0.181 45.404 45.100 0.204 0.000 0.917 73 G HN 0.828 nan 8.290 nan 0.000 0.501 74 A N 2.622 125.379 122.820 -0.106 0.000 2.015 74 A HA 0.046 4.369 4.320 0.005 0.000 0.219 74 A C 1.641 179.067 177.584 -0.263 0.000 1.163 74 A CA 1.162 53.115 52.037 -0.141 0.000 0.646 74 A CB -0.172 18.650 19.000 -0.297 0.000 0.806 74 A HN 0.736 nan 8.150 nan 0.000 0.448 75 Y N -0.344 119.965 120.300 0.015 0.000 2.558 75 Y HA 0.090 4.643 4.550 0.005 0.000 0.273 75 Y C 1.518 177.393 175.900 -0.042 0.000 1.100 75 Y CA 0.351 58.459 58.100 0.013 0.000 1.276 75 Y CB 0.118 38.564 38.460 -0.024 0.000 1.196 75 Y HN 0.497 nan 8.280 nan 0.000 0.527 76 D N -1.643 118.695 120.400 -0.103 0.000 2.398 76 D HA 0.179 4.822 4.640 0.005 0.000 0.210 76 D C 1.730 177.404 176.300 -1.043 0.000 1.094 76 D CA 0.541 54.306 54.000 -0.392 0.000 0.839 76 D CB -0.097 40.646 40.800 -0.094 0.000 0.963 76 D HN 0.230 nan 8.370 nan 0.000 0.506 77 G N 1.171 109.475 108.800 -0.828 0.000 2.203 77 G HA2 -0.382 3.581 3.960 0.005 0.000 0.263 77 G HA3 -0.382 3.581 3.960 0.005 0.000 0.263 77 G C 0.145 174.976 174.900 -0.115 0.000 1.012 77 G CA 0.547 45.294 45.100 -0.588 0.000 0.749 77 G HN 0.630 nan 8.290 nan 0.000 0.512 78 K N -0.041 120.358 120.400 -0.001 0.000 2.258 78 K HA 0.489 4.812 4.320 0.005 0.000 0.284 78 K C 0.440 177.213 176.600 0.287 0.000 1.051 78 K CA -1.108 55.268 56.287 0.148 0.000 0.923 78 K CB 0.160 32.710 32.500 0.083 0.000 1.046 78 K HN 0.116 nan 8.250 nan 0.000 0.474 79 F N 3.923 123.988 119.950 0.193 0.000 2.612 79 F HA -0.061 4.469 4.527 0.005 0.000 0.389 79 F C 0.971 176.675 175.800 -0.161 0.000 1.055 79 F CA 0.556 58.481 58.000 -0.125 0.000 1.232 79 F CB 0.876 39.727 39.000 -0.249 0.000 1.044 79 F HN 0.806 nan 8.300 nan 0.000 0.560 80 E N 4.403 123.931 120.200 -1.119 0.000 2.134 80 E HA 0.176 4.529 4.350 0.005 0.000 0.194 80 E C -0.616 175.250 176.600 -1.222 0.000 0.937 80 E CA 0.837 56.720 56.400 -0.862 0.000 0.874 80 E CB 0.221 29.552 29.700 -0.616 0.000 0.853 80 E HN 0.661 nan 8.360 nan 0.000 0.471 81 K N -1.905 117.564 120.400 -1.551 0.000 2.607 81 K HA 0.445 4.768 4.320 0.005 0.000 0.287 81 K C -1.395 174.802 176.600 -0.671 0.000 0.996 81 K CA -0.835 54.858 56.287 -0.992 0.000 0.876 81 K CB 1.385 33.552 32.500 -0.555 0.000 1.496 81 K HN -0.128 nan 8.250 nan 0.000 0.415 82 T N 1.691 116.116 114.554 -0.215 0.000 2.824 82 T HA 0.515 4.868 4.350 0.005 0.000 0.280 82 T C -0.381 174.170 174.700 -0.249 0.000 0.995 82 T CA -0.625 61.385 62.100 -0.149 0.000 1.009 82 T CB 0.434 69.290 68.868 -0.021 0.000 0.955 82 T HN 0.394 nan 8.240 nan 0.000 0.452 83 I N 3.329 123.692 120.570 -0.345 0.000 2.389 83 I HA 0.423 4.596 4.170 0.005 0.000 0.288 83 I C 0.206 176.008 176.117 -0.526 0.000 0.999 83 I CA -0.520 60.474 61.300 -0.511 0.000 1.129 83 I CB 1.528 39.052 38.000 -0.793 0.000 1.288 83 I HN 0.672 nan 8.210 nan 0.000 0.444 84 S N 3.256 118.750 115.700 -0.344 0.000 2.599 84 S HA 0.936 5.409 4.470 0.005 0.000 0.294 84 S C 0.138 174.792 174.600 0.090 0.000 1.094 84 S CA 0.063 58.181 58.200 -0.136 0.000 0.931 84 S CB 2.464 65.634 63.200 -0.050 0.000 1.093 84 S HN 0.951 nan 8.310 nan 0.000 0.488 85 G N 0.152 109.065 108.800 0.188 0.000 3.617 85 G HA2 0.012 3.975 3.960 0.005 0.000 0.217 85 G HA3 0.012 3.975 3.960 0.005 0.000 0.217 85 G C -0.142 174.853 174.900 0.159 0.000 0.967 85 G CA -0.562 44.677 45.100 0.232 0.000 0.878 85 G HN 0.772 nan 8.290 nan 0.000 0.439 86 H N 1.387 120.603 119.070 0.242 0.000 2.948 86 H HA 0.234 4.794 4.556 0.005 0.000 0.351 86 H C 0.943 176.316 175.328 0.076 0.000 1.079 86 H CA 0.481 56.613 56.048 0.140 0.000 1.407 86 H CB 1.365 31.209 29.762 0.137 0.000 1.373 86 H HN 0.034 nan 8.280 nan 0.000 0.605 87 K N 2.438 122.965 120.400 0.211 0.000 2.361 87 K HA 0.195 4.518 4.320 0.005 0.000 0.196 87 K C 0.591 177.240 176.600 0.082 0.000 1.039 87 K CA 0.390 56.746 56.287 0.115 0.000 1.001 87 K CB 0.571 33.125 32.500 0.090 0.000 0.795 87 K HN 0.415 nan 8.250 nan 0.000 0.495 88 L N -1.648 119.619 121.223 0.074 0.000 2.389 88 L HA 0.417 4.760 4.340 0.005 0.000 0.249 88 L C 0.455 177.299 176.870 -0.043 0.000 1.083 88 L CA -1.335 53.509 54.840 0.006 0.000 0.876 88 L CB 1.196 43.250 42.059 -0.008 0.000 1.489 88 L HN -0.048 nan 8.230 nan 0.000 0.412 89 G N 0.364 109.108 108.800 -0.093 0.000 2.647 89 G HA2 0.340 4.303 3.960 0.005 0.000 0.234 89 G HA3 0.340 4.303 3.960 0.005 0.000 0.234 89 G C -0.638 174.153 174.900 -0.182 0.000 1.252 89 G CA -0.119 44.905 45.100 -0.126 0.000 0.846 89 G HN 0.348 nan 8.290 nan 0.000 0.589 90 I N 0.244 120.708 120.570 -0.176 0.000 2.433 90 I HA 0.191 4.365 4.170 0.005 0.000 0.292 90 I C 0.793 176.799 176.117 -0.186 0.000 1.001 90 I CA -0.457 60.719 61.300 -0.207 0.000 1.119 90 I CB 2.287 40.196 38.000 -0.151 0.000 1.289 90 I HN 0.449 nan 8.210 nan 0.000 0.438 91 S N 2.228 117.804 115.700 -0.207 0.000 2.503 91 S HA 0.136 4.609 4.470 0.005 0.000 0.215 91 S C -0.111 174.391 174.600 -0.163 0.000 1.003 91 S CA 0.196 58.236 58.200 -0.268 0.000 0.910 91 S CB -0.019 62.884 63.200 -0.495 0.000 0.790 91 S HN 0.727 nan 8.310 nan 0.000 0.514 92 D N -0.072 120.284 120.400 -0.074 0.000 2.685 92 D HA 0.421 5.064 4.640 0.005 0.000 0.236 92 D C -1.413 174.907 176.300 0.032 0.000 1.233 92 D CA -0.360 53.666 54.000 0.044 0.000 0.760 92 D CB 1.978 42.851 40.800 0.122 0.000 1.410 92 D HN 0.013 nan 8.370 nan 0.000 0.439 93 V N -1.022 118.915 119.914 0.038 0.000 3.078 93 V HA 1.091 5.214 4.120 0.005 0.000 0.311 93 V C -0.896 175.243 176.094 0.074 0.000 1.138 93 V CA -0.746 61.568 62.300 0.023 0.000 1.007 93 V CB 1.347 33.124 31.823 -0.076 0.000 1.045 93 V HN 0.901 nan 8.190 nan 0.000 0.432 94 A N 1.269 124.151 122.820 0.103 0.000 2.574 94 A HA 0.826 5.149 4.320 0.005 0.000 0.297 94 A C -1.875 175.899 177.584 0.316 0.000 1.062 94 A CA -0.597 51.598 52.037 0.264 0.000 0.686 94 A CB 1.329 20.555 19.000 0.377 0.000 1.285 94 A HN 0.937 nan 8.150 nan 0.000 0.403 95 W N 1.078 122.569 121.300 0.319 0.000 2.438 95 W HA 0.602 5.266 4.660 0.007 0.000 0.324 95 W C 1.029 177.475 176.519 -0.122 0.000 1.119 95 W CA 0.132 57.563 57.345 0.143 0.000 1.221 95 W CB 1.936 31.456 29.460 0.100 0.000 1.253 95 W HN 0.767 nan 8.180 nan 0.000 0.555 96 S N 1.051 116.504 115.700 -0.412 0.000 2.593 96 S HA 0.020 4.493 4.470 0.005 0.000 0.269 96 S C 1.533 176.026 174.600 -0.178 0.000 1.334 96 S CA 0.199 57.903 58.200 -0.827 0.000 1.015 96 S CB 0.770 63.447 63.200 -0.871 0.000 0.912 96 S HN 0.578 nan 8.310 nan 0.000 0.541 97 S N 1.784 117.399 115.700 -0.141 0.000 2.440 97 S HA -0.181 4.292 4.470 0.005 0.000 0.238 97 S C 1.180 175.763 174.600 -0.029 0.000 1.010 97 S CA 1.422 59.599 58.200 -0.038 0.000 0.972 97 S CB -0.689 62.496 63.200 -0.025 0.000 0.774 97 S HN 0.909 nan 8.310 nan 0.000 0.501 98 D N 0.809 121.185 120.400 -0.041 0.000 2.363 98 D HA 0.057 4.700 4.640 0.005 0.000 0.226 98 D C 0.606 176.935 176.300 0.049 0.000 1.020 98 D CA 0.711 54.711 54.000 0.001 0.000 0.892 98 D CB -0.814 39.985 40.800 -0.001 0.000 0.900 98 D HN 0.309 nan 8.370 nan 0.000 0.531 99 S N -0.838 114.908 115.700 0.076 0.000 3.402 99 S HA -0.284 4.189 4.470 0.005 0.000 0.329 99 S C 0.837 175.640 174.600 0.338 0.000 1.194 99 S CA 1.088 59.364 58.200 0.127 0.000 0.951 99 S CB -2.117 61.063 63.200 -0.033 0.000 0.975 99 S HN 0.764 nan 8.310 nan 0.000 0.574 100 N N -0.417 118.455 118.700 0.287 0.000 2.474 100 N HA 0.172 4.915 4.740 0.005 0.000 0.224 100 N C 0.080 175.699 175.510 0.183 0.000 1.092 100 N CA -0.097 53.102 53.050 0.248 0.000 0.844 100 N CB 0.384 38.953 38.487 0.137 0.000 1.381 100 N HN 0.380 nan 8.380 nan 0.000 0.458 101 L N 2.370 123.658 121.223 0.109 0.000 2.371 101 L HA 0.359 4.702 4.340 0.005 0.000 0.272 101 L C -0.607 176.300 176.870 0.062 0.000 1.124 101 L CA -0.379 54.505 54.840 0.074 0.000 0.816 101 L CB 1.390 43.466 42.059 0.028 0.000 1.129 101 L HN 0.130 nan 8.230 nan 0.000 0.448 102 L N 3.266 124.561 121.223 0.119 0.000 2.381 102 L HA 0.628 4.971 4.340 0.005 0.000 0.268 102 L C -0.764 176.322 176.870 0.359 0.000 0.997 102 L CA -0.353 54.535 54.840 0.081 0.000 0.818 102 L CB 2.162 44.062 42.059 -0.266 0.000 1.310 102 L HN 0.289 nan 8.230 nan 0.000 0.416 103 V N 3.475 123.604 119.914 0.359 0.000 2.628 103 V HA 0.875 4.998 4.120 0.005 0.000 0.306 103 V C -0.599 175.610 176.094 0.191 0.000 1.045 103 V CA 0.011 62.425 62.300 0.190 0.000 0.905 103 V CB 2.246 34.008 31.823 -0.100 0.000 0.997 103 V HN 0.972 nan 8.190 nan 0.000 0.436 104 S N 5.031 120.884 115.700 0.256 0.000 2.542 104 S HA 0.923 5.396 4.470 0.005 0.000 0.293 104 S C -0.545 174.150 174.600 0.159 0.000 1.089 104 S CA -0.335 58.022 58.200 0.262 0.000 0.961 104 S CB 1.914 65.417 63.200 0.504 0.000 1.062 104 S HN 1.599 nan 8.310 nan 0.000 0.483 105 A N 1.347 124.181 122.820 0.023 0.000 2.304 105 A HA 0.815 5.138 4.320 0.005 0.000 0.314 105 A C -0.118 177.360 177.584 -0.178 0.000 1.187 105 A CA -0.665 51.347 52.037 -0.041 0.000 0.810 105 A CB 1.185 20.188 19.000 0.006 0.000 1.183 105 A HN 0.967 nan 8.150 nan 0.000 0.487 106 S N 0.872 116.424 115.700 -0.247 0.000 2.600 106 S HA 0.435 4.908 4.470 0.005 0.000 0.300 106 S C 0.070 174.603 174.600 -0.112 0.000 1.087 106 S CA -0.537 57.455 58.200 -0.348 0.000 0.965 106 S CB 1.226 63.932 63.200 -0.823 0.000 1.089 106 S HN 0.584 nan 8.310 nan 0.000 0.496 107 D N 1.605 121.932 120.400 -0.122 0.000 2.309 107 D HA -0.074 4.569 4.640 0.005 0.000 0.212 107 D C 1.091 177.477 176.300 0.144 0.000 0.968 107 D CA 1.069 55.060 54.000 -0.014 0.000 0.882 107 D CB -0.195 40.429 40.800 -0.294 0.000 0.918 107 D HN 0.775 nan 8.370 nan 0.000 0.503 108 D N 0.291 120.730 120.400 0.065 0.000 2.371 108 D HA -0.109 4.534 4.640 0.005 0.000 0.234 108 D C 0.375 176.748 176.300 0.121 0.000 1.049 108 D CA 0.192 54.257 54.000 0.108 0.000 0.907 108 D CB -0.197 40.679 40.800 0.127 0.000 0.891 108 D HN 0.099 nan 8.370 nan 0.000 0.531 109 K N -1.882 118.595 120.400 0.130 0.000 3.553 109 K HA -0.161 4.162 4.320 0.005 0.000 0.303 109 K C 0.136 176.829 176.600 0.155 0.000 1.327 109 K CA 1.286 57.659 56.287 0.142 0.000 0.983 109 K CB -2.570 30.005 32.500 0.124 0.000 1.275 109 K HN 0.555 nan 8.250 nan 0.000 0.453 110 T N -1.228 113.401 114.554 0.126 0.000 2.950 110 T HA 0.749 5.102 4.350 0.005 0.000 0.288 110 T C -0.138 174.614 174.700 0.085 0.000 1.035 110 T CA -1.116 61.038 62.100 0.091 0.000 1.028 110 T CB 1.833 70.741 68.868 0.066 0.000 1.109 110 T HN 0.077 nan 8.240 nan 0.000 0.514 111 L N 0.734 121.912 121.223 -0.074 0.000 2.330 111 L HA 0.683 5.026 4.340 0.005 0.000 0.271 111 L C 0.193 176.963 176.870 -0.167 0.000 1.013 111 L CA -0.781 54.012 54.840 -0.078 0.000 0.816 111 L CB 1.655 43.543 42.059 -0.285 0.000 1.287 111 L HN 0.676 nan 8.230 nan 0.000 0.435 112 K N 1.875 122.182 120.400 -0.154 0.000 2.371 112 K HA 0.660 4.983 4.320 0.005 0.000 0.251 112 K C -1.316 174.927 176.600 -0.595 0.000 0.934 112 K CA -0.536 55.413 56.287 -0.562 0.000 0.798 112 K CB 2.357 34.231 32.500 -1.043 0.000 1.204 112 K HN 0.407 nan 8.250 nan 0.000 0.427 113 I N 2.157 122.370 120.570 -0.595 0.000 2.359 113 I HA 0.349 4.522 4.170 0.005 0.000 0.294 113 I C -0.920 174.925 176.117 -0.453 0.000 0.987 113 I CA -0.657 60.438 61.300 -0.342 0.000 1.225 113 I CB 0.710 38.628 38.000 -0.136 0.000 1.366 113 I HN 0.404 nan 8.210 nan 0.000 0.466 114 W N 4.123 125.402 121.300 -0.036 0.000 2.761 114 W HA 0.330 4.993 4.660 0.005 0.000 0.340 114 W C -0.233 176.255 176.519 -0.053 0.000 1.072 114 W CA -0.611 56.692 57.345 -0.070 0.000 1.215 114 W CB 0.941 30.332 29.460 -0.115 0.000 1.420 114 W HN 0.305 nan 8.180 nan 0.000 0.519 115 D N 1.623 122.136 120.400 0.188 0.000 2.380 115 D HA 0.127 4.770 4.640 0.005 0.000 0.230 115 D C 0.716 177.054 176.300 0.064 0.000 1.154 115 D CA -0.002 54.059 54.000 0.101 0.000 0.859 115 D CB 1.804 42.642 40.800 0.063 0.000 1.045 115 D HN 0.218 nan 8.370 nan 0.000 0.495 116 V N 3.496 123.422 119.914 0.020 0.000 2.626 116 V HA -0.201 3.922 4.120 0.005 0.000 0.252 116 V C 2.459 178.481 176.094 -0.120 0.000 1.067 116 V CA 1.957 64.202 62.300 -0.092 0.000 1.081 116 V CB -0.478 31.271 31.823 -0.123 0.000 0.686 116 V HN 0.686 nan 8.190 nan 0.000 0.468 117 S N 0.907 116.579 115.700 -0.046 0.000 2.402 117 S HA -0.155 4.319 4.470 0.005 0.000 0.229 117 S C 1.978 176.545 174.600 -0.055 0.000 1.021 117 S CA 1.566 59.737 58.200 -0.048 0.000 0.974 117 S CB -0.361 62.845 63.200 0.009 0.000 0.800 117 S HN 0.711 nan 8.310 nan 0.000 0.484 118 S N -0.389 115.292 115.700 -0.032 0.000 2.497 118 S HA 0.499 4.972 4.470 0.005 0.000 0.218 118 S C 1.685 176.264 174.600 -0.034 0.000 1.023 118 S CA 0.536 58.721 58.200 -0.026 0.000 0.913 118 S CB -0.326 62.874 63.200 0.000 0.000 0.800 118 S HN 1.523 nan 8.310 nan 0.000 0.505 119 G N 1.467 110.245 108.800 -0.036 0.000 2.162 119 G HA2 -0.258 3.705 3.960 0.005 0.000 0.260 119 G HA3 -0.258 3.705 3.960 0.005 0.000 0.260 119 G C -0.097 174.870 174.900 0.111 0.000 0.976 119 G CA 0.304 45.379 45.100 -0.042 0.000 0.655 119 G HN 0.583 nan 8.290 nan 0.000 0.533 120 K N -0.227 120.256 120.400 0.138 0.000 2.174 120 K HA 0.452 4.775 4.320 0.005 0.000 0.275 120 K C 0.604 177.337 176.600 0.222 0.000 1.015 120 K CA -0.354 56.030 56.287 0.162 0.000 0.933 120 K CB 1.492 34.027 32.500 0.059 0.000 1.025 120 K HN 0.246 nan 8.250 nan 0.000 0.463 121 C N 5.103 124.448 119.300 0.074 0.000 2.555 121 C HA 0.163 4.626 4.460 0.005 0.000 0.385 121 C C 1.653 176.488 174.990 -0.259 0.000 1.296 121 C CA -0.459 58.316 59.018 -0.404 0.000 1.757 121 C CB -1.500 25.843 27.740 -0.663 0.000 2.445 121 C HN 0.825 nan 8.230 nan 0.000 0.571 122 L N 4.899 125.969 121.223 -0.255 0.000 2.249 122 L HA 0.185 4.528 4.340 0.005 0.000 0.207 122 L C 1.152 177.916 176.870 -0.178 0.000 1.090 122 L CA 0.776 55.525 54.840 -0.152 0.000 0.802 122 L CB -0.523 41.485 42.059 -0.085 0.000 0.947 122 L HN 0.781 nan 8.230 nan 0.000 0.453 123 K N -1.361 118.878 120.400 -0.268 0.000 2.642 123 K HA 0.405 4.728 4.320 0.005 0.000 0.290 123 K C -1.348 175.051 176.600 -0.335 0.000 1.006 123 K CA -0.703 55.438 56.287 -0.243 0.000 0.869 123 K CB 1.571 33.977 32.500 -0.157 0.000 1.499 123 K HN -0.365 nan 8.250 nan 0.000 0.403 124 T N 2.070 116.462 114.554 -0.271 0.000 2.792 124 T HA 0.391 4.744 4.350 0.005 0.000 0.280 124 T C -0.327 174.224 174.700 -0.248 0.000 0.990 124 T CA -0.775 61.155 62.100 -0.284 0.000 0.960 124 T CB 0.547 69.281 68.868 -0.224 0.000 0.939 124 T HN 0.349 nan 8.240 nan 0.000 0.439 125 L N 4.264 125.264 121.223 -0.373 0.000 2.255 125 L HA 0.481 4.824 4.340 0.005 0.000 0.289 125 L C 0.290 176.932 176.870 -0.379 0.000 1.046 125 L CA -0.541 53.947 54.840 -0.586 0.000 0.816 125 L CB 0.345 41.597 42.059 -1.344 0.000 1.197 125 L HN 0.403 nan 8.230 nan 0.000 0.427 126 K N 2.091 122.482 120.400 -0.015 0.000 2.270 126 K HA 0.754 5.077 4.320 0.005 0.000 0.255 126 K C 0.496 177.283 176.600 0.311 0.000 0.936 126 K CA -0.372 55.990 56.287 0.125 0.000 0.809 126 K CB 2.425 34.964 32.500 0.066 0.000 1.131 126 K HN 0.705 nan 8.250 nan 0.000 0.427 127 G N 0.927 109.883 108.800 0.259 0.000 3.819 127 G HA2 -0.117 3.847 3.960 0.005 0.000 0.210 127 G HA3 -0.117 3.847 3.960 0.005 0.000 0.210 127 G C -0.305 174.648 174.900 0.087 0.000 1.018 127 G CA -0.529 44.665 45.100 0.156 0.000 0.882 127 G HN 0.556 nan 8.290 nan 0.000 0.377 128 H N 1.729 120.936 119.070 0.228 0.000 2.871 128 H HA 0.337 4.896 4.556 0.005 0.000 0.355 128 H C 1.430 176.809 175.328 0.083 0.000 1.092 128 H CA 1.290 57.425 56.048 0.145 0.000 1.420 128 H CB 1.576 31.445 29.762 0.178 0.000 1.400 128 H HN 0.378 nan 8.280 nan 0.000 0.604 129 S N 1.537 117.352 115.700 0.191 0.000 2.554 129 S HA 0.092 4.566 4.470 0.005 0.000 0.226 129 S C 0.622 175.240 174.600 0.030 0.000 0.980 129 S CA -0.451 57.800 58.200 0.086 0.000 0.939 129 S CB 0.374 63.604 63.200 0.050 0.000 0.832 129 S HN 0.585 nan 8.310 nan 0.000 0.486 130 N N -0.230 118.489 118.700 0.032 0.000 3.277 130 N HA 0.308 5.051 4.740 0.005 0.000 0.278 130 N C -1.850 173.624 175.510 -0.061 0.000 1.544 130 N CA -0.791 52.179 53.050 -0.132 0.000 0.869 130 N CB 0.302 38.692 38.487 -0.161 0.000 1.584 130 N HN 0.020 nan 8.380 nan 0.000 0.564 131 Y N 0.141 120.430 120.300 -0.018 0.000 2.895 131 Y HA 0.036 4.589 4.550 0.005 0.000 0.334 131 Y C 0.674 176.568 175.900 -0.010 0.000 1.261 131 Y CA -0.222 57.829 58.100 -0.081 0.000 1.560 131 Y CB -0.308 37.964 38.460 -0.314 0.000 1.253 131 Y HN 0.004 nan 8.280 nan 0.000 0.582 132 V N 5.352 125.344 119.914 0.131 0.000 2.406 132 V HA 0.076 4.199 4.120 0.005 0.000 0.272 132 V C 0.409 176.591 176.094 0.146 0.000 1.043 132 V CA -0.356 61.968 62.300 0.039 0.000 0.915 132 V CB 0.673 32.501 31.823 0.008 0.000 0.988 132 V HN 0.875 nan 8.190 nan 0.000 0.466 133 F N 3.765 123.735 119.950 0.033 0.000 2.653 133 F HA 0.293 4.823 4.527 0.005 0.000 0.288 133 F C 0.904 176.752 175.800 0.079 0.000 1.121 133 F CA 0.080 58.131 58.000 0.085 0.000 1.384 133 F CB 0.756 39.861 39.000 0.175 0.000 1.115 133 F HN 0.637 nan 8.300 nan 0.000 0.599 134 C N -0.287 119.120 119.300 0.178 0.000 3.082 134 C HA 0.764 5.228 4.460 0.005 0.000 0.324 134 C C -0.602 174.481 174.990 0.154 0.000 1.210 134 C CA -1.458 57.657 59.018 0.163 0.000 1.366 134 C CB 0.668 28.536 27.740 0.213 0.000 1.756 134 C HN 0.489 nan 8.230 nan 0.000 0.485 135 C N 1.565 120.970 119.300 0.176 0.000 3.285 135 C HA 0.941 5.404 4.460 0.005 0.000 0.325 135 C C -1.441 173.681 174.990 0.220 0.000 1.304 135 C CA -0.313 58.801 59.018 0.159 0.000 1.319 135 C CB 1.480 29.275 27.740 0.091 0.000 1.640 135 C HN 1.145 nan 8.230 nan 0.000 0.477 136 N N -0.270 118.560 118.700 0.217 0.000 2.710 136 N HA 0.499 5.242 4.740 0.005 0.000 0.257 136 N C -1.829 173.899 175.510 0.363 0.000 1.140 136 N CA -0.306 52.958 53.050 0.357 0.000 0.953 136 N CB 1.530 40.289 38.487 0.453 0.000 1.664 136 N HN 0.750 nan 8.380 nan 0.000 0.497 137 F N 1.332 121.499 119.950 0.362 0.000 2.371 137 F HA 0.276 4.806 4.527 0.005 0.000 0.329 137 F C 1.450 177.364 175.800 0.189 0.000 1.107 137 F CA -0.503 57.658 58.000 0.267 0.000 1.137 137 F CB 0.715 39.821 39.000 0.175 0.000 1.214 137 F HN 0.424 nan 8.300 nan 0.000 0.536 138 N N 2.480 121.105 118.700 -0.124 0.000 2.424 138 N HA 0.165 4.908 4.740 0.005 0.000 0.257 138 N C -2.390 173.029 175.510 -0.152 0.000 1.250 138 N CA -1.880 50.757 53.050 -0.689 0.000 0.946 138 N CB -0.041 37.601 38.487 -1.408 0.000 1.175 138 N HN 0.150 nan 8.380 nan 0.000 0.477 139 P HA -0.140 nan 4.420 nan 0.000 0.216 139 P C 0.881 178.157 177.300 -0.039 0.000 1.150 139 P CA 1.794 64.870 63.100 -0.040 0.000 0.843 139 P CB 0.146 31.819 31.700 -0.045 0.000 0.787 140 Q N -1.228 118.527 119.800 -0.075 0.000 2.291 140 Q HA -0.006 4.337 4.340 0.005 0.000 0.205 140 Q C 1.007 177.004 176.000 -0.005 0.000 0.970 140 Q CA 1.003 56.781 55.803 -0.042 0.000 0.876 140 Q CB -0.743 27.961 28.738 -0.057 0.000 0.935 140 Q HN 0.012 nan 8.270 nan 0.000 0.455 141 S N 0.640 116.356 115.700 0.027 0.000 3.521 141 S HA -0.160 4.313 4.470 0.005 0.000 0.328 141 S C 0.524 175.244 174.600 0.199 0.000 1.165 141 S CA 0.835 59.124 58.200 0.147 0.000 0.941 141 S CB -1.564 61.617 63.200 -0.031 0.000 0.951 141 S HN 0.769 nan 8.310 nan 0.000 0.539 142 N N 0.499 119.268 118.700 0.116 0.000 2.236 142 N HA 0.257 5.000 4.740 0.005 0.000 0.196 142 N C 0.100 175.680 175.510 0.116 0.000 1.114 142 N CA 0.111 53.227 53.050 0.111 0.000 0.859 142 N CB 0.151 38.670 38.487 0.055 0.000 0.982 142 N HN 0.553 nan 8.380 nan 0.000 0.493 143 L N 0.275 121.560 121.223 0.103 0.000 2.371 143 L HA 0.589 4.932 4.340 0.005 0.000 0.262 143 L C -0.842 176.108 176.870 0.133 0.000 1.006 143 L CA -0.984 53.925 54.840 0.116 0.000 0.818 143 L CB 2.474 44.586 42.059 0.087 0.000 1.354 143 L HN -0.149 nan 8.230 nan 0.000 0.415 144 I N 1.502 122.181 120.570 0.182 0.000 2.545 144 I HA 0.468 4.641 4.170 0.005 0.000 0.292 144 I C -0.769 175.592 176.117 0.407 0.000 1.040 144 I CA -0.797 60.585 61.300 0.137 0.000 1.068 144 I CB 2.615 40.505 38.000 -0.184 0.000 1.251 144 I HN 0.194 nan 8.210 nan 0.000 0.424 145 V N 5.645 125.777 119.914 0.363 0.000 2.581 145 V HA 0.756 4.879 4.120 0.005 0.000 0.303 145 V C -0.338 175.879 176.094 0.206 0.000 1.041 145 V CA -0.013 62.389 62.300 0.171 0.000 0.907 145 V CB 1.996 33.643 31.823 -0.293 0.000 0.994 145 V HN 0.866 nan 8.190 nan 0.000 0.442 146 S N 4.237 120.106 115.700 0.282 0.000 2.548 146 S HA 0.922 5.395 4.470 0.005 0.000 0.286 146 S C -0.361 174.376 174.600 0.227 0.000 1.098 146 S CA -0.226 58.161 58.200 0.312 0.000 0.930 146 S CB 1.831 65.370 63.200 0.564 0.000 1.070 146 S HN 1.369 nan 8.310 nan 0.000 0.480 147 G N -0.002 108.873 108.800 0.126 0.000 2.482 147 G HA2 0.673 4.636 3.960 0.005 0.000 0.317 147 G HA3 0.673 4.636 3.960 0.005 0.000 0.317 147 G C -1.038 173.835 174.900 -0.044 0.000 1.241 147 G CA -0.695 44.431 45.100 0.044 0.000 0.967 147 G HN 0.992 nan 8.290 nan 0.000 0.482 148 S N 0.165 115.794 115.700 -0.118 0.000 2.627 148 S HA 0.538 5.011 4.470 0.005 0.000 0.283 148 S C 0.205 174.817 174.600 0.020 0.000 1.127 148 S CA -0.588 57.535 58.200 -0.129 0.000 0.863 148 S CB 1.056 63.920 63.200 -0.559 0.000 1.121 148 S HN 0.323 nan 8.310 nan 0.000 0.479 149 F N 1.978 121.853 119.950 -0.124 0.000 2.408 149 F HA 0.007 4.537 4.527 0.005 0.000 0.300 149 F C 1.962 177.692 175.800 -0.117 0.000 1.090 149 F CA 1.385 59.302 58.000 -0.140 0.000 1.427 149 F CB -0.269 38.669 39.000 -0.103 0.000 1.070 149 F HN 0.758 nan 8.300 nan 0.000 0.549 150 D N -0.369 120.073 120.400 0.068 0.000 2.363 150 D HA -0.149 4.494 4.640 0.005 0.000 0.226 150 D C 0.515 176.830 176.300 0.024 0.000 1.020 150 D CA 0.706 54.736 54.000 0.050 0.000 0.892 150 D CB -0.692 40.170 40.800 0.104 0.000 0.900 150 D HN 0.502 nan 8.370 nan 0.000 0.531 151 E N -1.629 118.561 120.200 -0.017 0.000 3.927 151 E HA -0.189 4.164 4.350 0.005 0.000 0.330 151 E C -0.367 176.245 176.600 0.020 0.000 0.751 151 E CA 0.846 57.233 56.400 -0.021 0.000 1.254 151 E CB -2.140 27.551 29.700 -0.014 0.000 1.643 151 E HN 0.526 nan 8.360 nan 0.000 0.430 152 S N -0.378 115.348 115.700 0.042 0.000 2.638 152 S HA 0.704 5.177 4.470 0.005 0.000 0.298 152 S C -0.006 174.621 174.600 0.045 0.000 1.111 152 S CA -0.761 57.451 58.200 0.020 0.000 1.027 152 S CB 2.634 65.849 63.200 0.023 0.000 1.064 152 S HN 0.073 nan 8.310 nan 0.000 0.525 153 V N 2.132 121.979 119.914 -0.111 0.000 2.459 153 V HA 0.544 4.667 4.120 0.005 0.000 0.295 153 V C 0.049 176.025 176.094 -0.196 0.000 1.029 153 V CA -0.678 61.536 62.300 -0.144 0.000 0.874 153 V CB 1.320 32.907 31.823 -0.394 0.000 0.985 153 V HN 0.878 nan 8.190 nan 0.000 0.438 154 R N 4.329 124.764 120.500 -0.108 0.000 2.637 154 R HA 0.717 5.061 4.340 0.005 0.000 0.291 154 R C -1.218 174.846 176.300 -0.393 0.000 0.963 154 R CA -0.694 55.160 56.100 -0.411 0.000 0.901 154 R CB 2.309 32.160 30.300 -0.748 0.000 1.160 154 R HN 0.584 nan 8.270 nan 0.000 0.457 155 I N 2.101 122.368 120.570 -0.505 0.000 2.406 155 I HA 0.364 4.537 4.170 0.005 0.000 0.290 155 I C -1.002 174.920 176.117 -0.325 0.000 0.999 155 I CA -0.591 60.572 61.300 -0.229 0.000 1.124 155 I CB 1.245 39.193 38.000 -0.086 0.000 1.289 155 I HN 0.386 nan 8.210 nan 0.000 0.441 156 W N 4.323 125.630 121.300 0.011 0.000 2.666 156 W HA 0.350 5.013 4.660 0.005 0.000 0.334 156 W C -0.114 176.406 176.519 0.002 0.000 1.051 156 W CA -0.596 56.741 57.345 -0.013 0.000 1.224 156 W CB 0.926 30.364 29.460 -0.036 0.000 1.405 156 W HN 0.323 nan 8.180 nan 0.000 0.513 157 D N 1.793 122.333 120.400 0.233 0.000 2.325 157 D HA 0.075 4.718 4.640 0.005 0.000 0.251 157 D C 0.922 177.307 176.300 0.142 0.000 1.196 157 D CA 0.111 54.198 54.000 0.146 0.000 0.866 157 D CB 1.892 42.751 40.800 0.098 0.000 1.101 157 D HN 0.232 nan 8.370 nan 0.000 0.476 158 V N 5.006 124.997 119.914 0.129 0.000 2.343 158 V HA -0.248 3.875 4.120 0.005 0.000 0.247 158 V C 2.518 178.668 176.094 0.092 0.000 1.051 158 V CA 1.866 64.241 62.300 0.125 0.000 1.036 158 V CB -0.426 31.526 31.823 0.216 0.000 0.654 158 V HN 0.561 nan 8.190 nan 0.000 0.451 159 K N 0.589 121.037 120.400 0.081 0.000 2.057 159 K HA -0.157 4.166 4.320 0.005 0.000 0.206 159 K C 2.077 178.702 176.600 0.041 0.000 1.050 159 K CA 1.937 58.257 56.287 0.056 0.000 0.935 159 K CB -0.239 32.290 32.500 0.049 0.000 0.715 159 K HN 0.646 nan 8.250 nan 0.000 0.439 160 T N -4.236 110.347 114.554 0.048 0.000 3.037 160 T HA 0.229 4.582 4.350 0.005 0.000 0.251 160 T C 1.388 176.114 174.700 0.044 0.000 1.079 160 T CA 0.391 62.515 62.100 0.039 0.000 1.067 160 T CB 0.362 69.254 68.868 0.041 0.000 0.948 160 T HN 0.361 nan 8.240 nan 0.000 0.496 161 G N 1.697 110.535 108.800 0.063 0.000 2.162 161 G HA2 -0.225 3.738 3.960 0.005 0.000 0.260 161 G HA3 -0.225 3.738 3.960 0.005 0.000 0.260 161 G C 0.002 175.012 174.900 0.182 0.000 0.976 161 G CA 0.107 45.247 45.100 0.067 0.000 0.655 161 G HN 0.583 nan 8.290 nan 0.000 0.533 162 K N -0.023 120.483 120.400 0.177 0.000 2.144 162 K HA 0.484 4.807 4.320 0.005 0.000 0.270 162 K C 0.561 177.284 176.600 0.205 0.000 1.005 162 K CA -0.947 55.446 56.287 0.176 0.000 0.932 162 K CB 1.242 33.785 32.500 0.072 0.000 1.021 162 K HN 0.297 nan 8.250 nan 0.000 0.462 163 C N 4.669 123.992 119.300 0.038 0.000 2.566 163 C HA 0.207 4.670 4.460 0.005 0.000 0.393 163 C C 1.935 176.761 174.990 -0.274 0.000 1.309 163 C CA -0.482 58.280 59.018 -0.426 0.000 1.801 163 C CB -1.593 25.668 27.740 -0.800 0.000 2.493 163 C HN 0.769 nan 8.230 nan 0.000 0.575 164 L N 3.917 124.984 121.223 -0.260 0.000 2.168 164 L HA 0.223 4.566 4.340 0.005 0.000 0.203 164 L C 1.041 177.797 176.870 -0.189 0.000 1.078 164 L CA 1.002 55.747 54.840 -0.157 0.000 0.780 164 L CB -0.369 41.641 42.059 -0.082 0.000 0.939 164 L HN 0.622 nan 8.230 nan 0.000 0.451 165 K N -0.454 119.782 120.400 -0.273 0.000 2.523 165 K HA 0.403 4.726 4.320 0.005 0.000 0.257 165 K C -1.223 175.169 176.600 -0.347 0.000 0.932 165 K CA -0.398 55.740 56.287 -0.248 0.000 0.812 165 K CB 2.564 34.956 32.500 -0.180 0.000 1.326 165 K HN -0.273 nan 8.250 nan 0.000 0.433 166 T N 3.069 117.448 114.554 -0.293 0.000 2.791 166 T HA 0.391 4.744 4.350 0.005 0.000 0.288 166 T C -0.292 174.255 174.700 -0.254 0.000 0.999 166 T CA -0.664 61.255 62.100 -0.302 0.000 0.952 166 T CB 0.294 69.003 68.868 -0.264 0.000 0.938 166 T HN 0.249 nan 8.240 nan 0.000 0.444 167 L N 5.659 126.689 121.223 -0.322 0.000 2.275 167 L HA 0.408 4.751 4.340 0.005 0.000 0.288 167 L C -1.884 174.803 176.870 -0.305 0.000 1.046 167 L CA -2.345 52.261 54.840 -0.391 0.000 0.805 167 L CB 0.989 42.574 42.059 -0.790 0.000 1.193 167 L HN 0.337 nan 8.230 nan 0.000 0.426 168 P HA 0.129 nan 4.420 nan 0.000 0.231 168 P C 0.333 177.602 177.300 -0.053 0.000 1.811 168 P CA -0.141 62.908 63.100 -0.086 0.000 1.051 168 P CB 0.948 32.628 31.700 -0.033 0.000 1.951 169 A N 1.893 124.631 122.820 -0.138 0.000 1.935 169 A HA 0.022 4.345 4.320 0.005 0.000 0.214 169 A C 0.899 178.316 177.584 -0.280 0.000 1.178 169 A CA 1.124 53.072 52.037 -0.148 0.000 0.640 169 A CB -0.364 18.447 19.000 -0.315 0.000 0.825 169 A HN 0.437 nan 8.150 nan 0.000 0.447 170 H N -2.273 116.826 119.070 0.050 0.000 2.960 170 H HA 0.371 4.930 4.556 0.005 0.000 0.338 170 H C -0.260 175.056 175.328 -0.019 0.000 1.261 170 H CA 0.159 56.215 56.048 0.014 0.000 1.136 170 H CB 1.362 31.104 29.762 -0.033 0.000 1.875 170 H HN 0.225 nan 8.280 nan 0.000 0.550 171 S N -0.069 115.702 115.700 0.117 0.000 2.601 171 S HA 0.290 4.763 4.470 0.005 0.000 0.244 171 S C -0.163 174.438 174.600 0.001 0.000 1.001 171 S CA -0.352 57.871 58.200 0.038 0.000 0.984 171 S CB 0.362 63.579 63.200 0.027 0.000 0.842 171 S HN 0.467 nan 8.310 nan 0.000 0.474 172 D N 0.606 120.988 120.400 -0.031 0.000 2.692 172 D HA 0.385 5.028 4.640 0.005 0.000 0.290 172 D C -3.271 172.862 176.300 -0.278 0.000 1.281 172 D CA -1.459 52.471 54.000 -0.116 0.000 0.804 172 D CB 1.452 42.215 40.800 -0.061 0.000 1.331 172 D HN -0.135 nan 8.370 nan 0.000 0.432 173 P HA 0.010 nan 4.420 nan 0.000 0.264 173 P C -0.331 176.470 177.300 -0.831 0.000 1.183 173 P CA -0.035 62.531 63.100 -0.890 0.000 0.763 173 P CB 0.475 31.065 31.700 -1.850 0.000 0.807 174 V N 3.307 122.881 119.914 -0.566 0.000 2.427 174 V HA 0.029 4.153 4.120 0.005 0.000 0.268 174 V C 1.530 177.360 176.094 -0.440 0.000 1.046 174 V CA 0.632 62.673 62.300 -0.432 0.000 0.970 174 V CB 0.359 32.085 31.823 -0.162 0.000 1.001 174 V HN 0.686 nan 8.190 nan 0.000 0.476 175 S N 3.372 118.789 115.700 -0.472 0.000 2.458 175 S HA 0.432 4.905 4.470 0.005 0.000 0.223 175 S C 0.691 175.345 174.600 0.089 0.000 1.019 175 S CA 0.399 58.429 58.200 -0.282 0.000 0.937 175 S CB 0.310 63.328 63.200 -0.303 0.000 0.788 175 S HN 1.177 nan 8.310 nan 0.000 0.511 176 A N 0.684 123.480 122.820 -0.040 0.000 2.604 176 A HA 0.700 5.024 4.320 0.005 0.000 0.295 176 A C -1.020 176.532 177.584 -0.054 0.000 1.067 176 A CA -0.464 51.546 52.037 -0.044 0.000 0.683 176 A CB 1.582 20.412 19.000 -0.285 0.000 1.281 176 A HN 1.111 nan 8.150 nan 0.000 0.407 177 V N -0.519 119.399 119.914 0.007 0.000 2.808 177 V HA 0.918 5.041 4.120 0.005 0.000 0.308 177 V C -1.018 175.140 176.094 0.107 0.000 1.099 177 V CA -0.537 61.767 62.300 0.007 0.000 0.920 177 V CB 1.455 33.268 31.823 -0.016 0.000 1.014 177 V HN 1.565 nan 8.190 nan 0.000 0.425 178 H N 2.960 122.001 119.070 -0.047 0.000 3.029 178 H HA 0.717 5.276 4.556 0.005 0.000 0.358 178 H C -1.974 173.472 175.328 0.197 0.000 1.129 178 H CA -0.804 55.311 56.048 0.112 0.000 1.230 178 H CB 1.785 31.631 29.762 0.140 0.000 1.827 178 H HN 0.678 nan 8.280 nan 0.000 0.530 179 F N 3.287 123.174 119.950 -0.106 0.000 2.371 179 F HA 0.217 4.747 4.527 0.005 0.000 0.329 179 F C 1.196 176.807 175.800 -0.315 0.000 1.107 179 F CA -0.336 57.616 58.000 -0.081 0.000 1.137 179 F CB 0.709 39.677 39.000 -0.053 0.000 1.214 179 F HN 0.683 nan 8.300 nan 0.000 0.536 180 N N 1.883 120.420 118.700 -0.272 0.000 2.322 180 N HA 0.081 4.824 4.740 0.005 0.000 0.270 180 N C 1.030 176.379 175.510 -0.268 0.000 1.286 180 N CA -0.392 52.212 53.050 -0.743 0.000 0.948 180 N CB 0.114 37.802 38.487 -1.331 0.000 1.164 180 N HN 0.667 nan 8.380 nan 0.000 0.551 181 R N -0.980 119.385 120.500 -0.224 0.000 2.159 181 R HA -0.148 4.195 4.340 0.005 0.000 0.237 181 R C 0.059 176.315 176.300 -0.074 0.000 1.131 181 R CA 1.974 58.019 56.100 -0.092 0.000 0.982 181 R CB -0.210 30.049 30.300 -0.068 0.000 0.868 181 R HN 0.804 nan 8.270 nan 0.000 0.453 182 D N -2.402 117.942 120.400 -0.095 0.000 2.479 182 D HA 0.100 4.743 4.640 0.005 0.000 0.218 182 D C 0.881 177.133 176.300 -0.080 0.000 1.177 182 D CA 0.549 54.506 54.000 -0.072 0.000 0.830 182 D CB 0.527 41.294 40.800 -0.055 0.000 1.014 182 D HN 0.273 nan 8.370 nan 0.000 0.503 183 G N 0.947 109.701 108.800 -0.077 0.000 2.189 183 G HA2 -0.394 3.570 3.960 0.005 0.000 0.267 183 G HA3 -0.394 3.570 3.960 0.005 0.000 0.267 183 G C 1.198 176.148 174.900 0.084 0.000 0.975 183 G CA 0.997 46.056 45.100 -0.069 0.000 0.644 183 G HN 0.672 nan 8.290 nan 0.000 0.537 184 S N -0.987 114.735 115.700 0.037 0.000 2.453 184 S HA 0.442 4.915 4.470 0.005 0.000 0.231 184 S C 0.975 175.640 174.600 0.108 0.000 1.005 184 S CA 0.850 59.086 58.200 0.060 0.000 0.949 184 S CB 0.201 63.411 63.200 0.016 0.000 0.774 184 S HN 0.631 nan 8.310 nan 0.000 0.510 185 L N 0.732 122.008 121.223 0.089 0.000 2.341 185 L HA 0.659 5.002 4.340 0.005 0.000 0.267 185 L C -0.853 176.157 176.870 0.234 0.000 1.009 185 L CA -0.974 53.943 54.840 0.128 0.000 0.819 185 L CB 1.982 44.057 42.059 0.025 0.000 1.323 185 L HN 0.108 nan 8.230 nan 0.000 0.425 186 I N 1.726 122.459 120.570 0.270 0.000 2.509 186 I HA 0.434 4.607 4.170 0.005 0.000 0.293 186 I C -0.658 175.646 176.117 0.312 0.000 1.020 186 I CA -0.798 60.618 61.300 0.193 0.000 1.088 186 I CB 2.509 40.467 38.000 -0.070 0.000 1.267 186 I HN 0.206 nan 8.210 nan 0.000 0.430 187 V N 5.861 125.857 119.914 0.137 0.000 2.483 187 V HA 0.712 4.835 4.120 0.005 0.000 0.295 187 V C -0.202 175.887 176.094 -0.008 0.000 1.035 187 V CA -0.005 62.218 62.300 -0.128 0.000 0.896 187 V CB 1.921 33.296 31.823 -0.746 0.000 0.986 187 V HN 0.868 nan 8.190 nan 0.000 0.447 188 S N 4.426 120.195 115.700 0.115 0.000 2.542 188 S HA 0.881 5.354 4.470 0.005 0.000 0.293 188 S C -0.569 174.071 174.600 0.067 0.000 1.089 188 S CA -0.218 58.070 58.200 0.148 0.000 0.961 188 S CB 1.960 65.394 63.200 0.389 0.000 1.062 188 S HN 1.371 nan 8.310 nan 0.000 0.483 189 S N 0.705 116.328 115.700 -0.129 0.000 2.599 189 S HA 0.889 5.362 4.470 0.005 0.000 0.294 189 S C -0.598 173.679 174.600 -0.539 0.000 1.094 189 S CA -0.701 57.338 58.200 -0.269 0.000 0.931 189 S CB 1.582 64.658 63.200 -0.206 0.000 1.093 189 S HN 1.288 nan 8.310 nan 0.000 0.488 190 S N -0.298 115.071 115.700 -0.551 0.000 2.570 190 S HA 0.500 4.974 4.470 0.005 0.000 0.270 190 S C -0.510 173.946 174.600 -0.240 0.000 1.149 190 S CA -0.597 57.246 58.200 -0.595 0.000 0.837 190 S CB 0.557 63.197 63.200 -0.933 0.000 1.124 190 S HN 0.633 nan 8.310 nan 0.000 0.465 191 Y N 1.939 122.052 120.300 -0.312 0.000 2.465 191 Y HA -0.064 4.489 4.550 0.005 0.000 0.289 191 Y C 2.067 177.868 175.900 -0.165 0.000 1.150 191 Y CA 1.427 59.388 58.100 -0.231 0.000 1.293 191 Y CB -0.832 37.467 38.460 -0.269 0.000 0.977 191 Y HN 0.791 nan 8.280 nan 0.000 0.556 192 D N -1.580 118.814 120.400 -0.009 0.000 2.371 192 D HA 0.019 4.662 4.640 0.005 0.000 0.221 192 D C 1.965 178.268 176.300 0.005 0.000 0.986 192 D CA 1.056 55.060 54.000 0.007 0.000 0.899 192 D CB -0.407 40.417 40.800 0.040 0.000 0.902 192 D HN 0.323 nan 8.370 nan 0.000 0.530 193 G N -0.541 108.253 108.800 -0.011 0.000 2.176 193 G HA2 -0.213 3.750 3.960 0.005 0.000 0.232 193 G HA3 -0.213 3.750 3.960 0.005 0.000 0.232 193 G C 0.001 174.885 174.900 -0.026 0.000 0.986 193 G CA 0.191 45.283 45.100 -0.014 0.000 0.643 193 G HN 0.398 nan 8.290 nan 0.000 0.522 194 L N 0.145 121.361 121.223 -0.012 0.000 2.344 194 L HA 0.695 5.038 4.340 0.005 0.000 0.272 194 L C 0.297 177.160 176.870 -0.011 0.000 1.035 194 L CA -1.111 53.732 54.840 0.005 0.000 0.807 194 L CB 1.927 44.054 42.059 0.114 0.000 1.237 194 L HN 0.165 nan 8.230 nan 0.000 0.442 195 C N 1.740 120.988 119.300 -0.088 0.000 2.417 195 C HA 0.611 5.074 4.460 0.005 0.000 0.324 195 C C 0.140 175.061 174.990 -0.115 0.000 1.240 195 C CA -0.649 58.307 59.018 -0.103 0.000 1.632 195 C CB 1.399 28.991 27.740 -0.247 0.000 2.241 195 C HN 0.761 nan 8.230 nan 0.000 0.499 196 R N 2.632 123.098 120.500 -0.057 0.000 2.686 196 R HA 0.682 5.025 4.340 0.005 0.000 0.286 196 R C -1.140 174.945 176.300 -0.359 0.000 0.969 196 R CA -0.645 55.282 56.100 -0.290 0.000 0.898 196 R CB 1.551 31.588 30.300 -0.439 0.000 1.183 196 R HN 0.538 nan 8.270 nan 0.000 0.456 197 I N 2.133 122.403 120.570 -0.501 0.000 2.377 197 I HA 0.326 4.499 4.170 0.005 0.000 0.293 197 I C -0.711 175.127 176.117 -0.465 0.000 0.987 197 I CA -0.679 60.421 61.300 -0.333 0.000 1.185 197 I CB 1.124 38.987 38.000 -0.228 0.000 1.341 197 I HN 0.505 nan 8.210 nan 0.000 0.455 198 W N 3.521 124.807 121.300 -0.024 0.000 2.666 198 W HA 0.335 4.998 4.660 0.005 0.000 0.334 198 W C -0.052 176.477 176.519 0.016 0.000 1.051 198 W CA -0.616 56.717 57.345 -0.020 0.000 1.224 198 W CB 0.955 30.387 29.460 -0.046 0.000 1.405 198 W HN 0.414 nan 8.180 nan 0.000 0.513 199 D N 1.017 121.553 120.400 0.226 0.000 2.325 199 D HA 0.138 4.781 4.640 0.005 0.000 0.251 199 D C 1.113 177.519 176.300 0.178 0.000 1.196 199 D CA 0.446 54.544 54.000 0.163 0.000 0.866 199 D CB 1.266 42.130 40.800 0.107 0.000 1.101 199 D HN 0.320 nan 8.370 nan 0.000 0.476 200 T N 2.870 117.531 114.554 0.178 0.000 2.684 200 T HA -0.211 4.142 4.350 0.005 0.000 0.267 200 T C 1.863 176.636 174.700 0.122 0.000 1.036 200 T CA 1.560 63.771 62.100 0.185 0.000 1.148 200 T CB -0.273 68.760 68.868 0.276 0.000 0.863 200 T HN 0.575 nan 8.240 nan 0.000 0.436 201 A N 1.551 124.428 122.820 0.096 0.000 1.902 201 A HA -0.076 4.247 4.320 0.005 0.000 0.217 201 A C 2.533 180.146 177.584 0.049 0.000 1.181 201 A CA 2.118 54.192 52.037 0.062 0.000 0.623 201 A CB -0.611 18.419 19.000 0.048 0.000 0.818 201 A HN 0.610 nan 8.150 nan 0.000 0.443 202 S N -2.737 112.999 115.700 0.059 0.000 2.492 202 S HA 0.388 4.861 4.470 0.005 0.000 0.218 202 S C 1.501 176.136 174.600 0.058 0.000 1.016 202 S CA 1.167 59.397 58.200 0.050 0.000 0.916 202 S CB -0.085 63.145 63.200 0.051 0.000 0.791 202 S HN 1.924 nan 8.310 nan 0.000 0.513 203 G N 1.198 110.049 108.800 0.086 0.000 2.155 203 G HA2 -0.220 3.743 3.960 0.005 0.000 0.257 203 G HA3 -0.220 3.743 3.960 0.005 0.000 0.257 203 G C -0.156 174.886 174.900 0.238 0.000 0.983 203 G CA 0.224 45.386 45.100 0.104 0.000 0.676 203 G HN 0.544 nan 8.290 nan 0.000 0.528 204 Q N -0.386 119.539 119.800 0.208 0.000 2.288 204 Q HA 0.407 4.750 4.340 0.005 0.000 0.254 204 Q C 0.701 176.799 176.000 0.163 0.000 0.932 204 Q CA -0.502 55.410 55.803 0.182 0.000 0.902 204 Q CB 1.520 30.304 28.738 0.076 0.000 1.203 204 Q HN 0.473 nan 8.270 nan 0.000 0.415 205 C N 4.690 123.962 119.300 -0.046 0.000 2.627 205 C HA 0.215 4.679 4.460 0.005 0.000 0.404 205 C C 1.629 176.419 174.990 -0.334 0.000 1.340 205 C CA -0.266 58.390 59.018 -0.602 0.000 1.758 205 C CB -1.204 25.968 27.740 -0.948 0.000 2.501 205 C HN 0.875 nan 8.230 nan 0.000 0.588 206 L N 3.180 124.220 121.223 -0.305 0.000 2.357 206 L HA 0.279 4.623 4.340 0.005 0.000 0.211 206 L C 0.579 177.361 176.870 -0.147 0.000 1.075 206 L CA 0.612 55.363 54.840 -0.148 0.000 0.830 206 L CB -0.327 41.700 42.059 -0.052 0.000 0.996 206 L HN 0.552 nan 8.230 nan 0.000 0.467 207 K N -0.241 120.021 120.400 -0.231 0.000 2.543 207 K HA 0.356 4.679 4.320 0.005 0.000 0.255 207 K C -1.277 175.165 176.600 -0.263 0.000 0.934 207 K CA -0.175 56.011 56.287 -0.168 0.000 0.810 207 K CB 1.926 34.405 32.500 -0.035 0.000 1.315 207 K HN -0.273 nan 8.250 nan 0.000 0.433 208 T N 4.375 118.801 114.554 -0.214 0.000 2.779 208 T HA 0.496 4.849 4.350 0.005 0.000 0.280 208 T C -0.524 174.061 174.700 -0.192 0.000 0.987 208 T CA -0.649 61.320 62.100 -0.219 0.000 0.966 208 T CB 0.374 69.128 68.868 -0.190 0.000 0.933 208 T HN 0.351 nan 8.240 nan 0.000 0.442 209 L N 5.096 126.166 121.223 -0.256 0.000 2.289 209 L HA 0.685 5.028 4.340 0.005 0.000 0.285 209 L C 0.093 176.778 176.870 -0.308 0.000 1.049 209 L CA -0.952 53.662 54.840 -0.377 0.000 0.804 209 L CB 0.876 42.511 42.059 -0.707 0.000 1.195 209 L HN 0.635 nan 8.230 nan 0.000 0.428 210 I N -1.160 119.271 120.570 -0.231 0.000 2.785 210 I HA 0.642 4.815 4.170 0.005 0.000 0.302 210 I C -1.282 174.821 176.117 -0.023 0.000 1.069 210 I CA -0.683 60.551 61.300 -0.109 0.000 1.045 210 I CB 2.501 40.469 38.000 -0.053 0.000 1.236 210 I HN 0.391 nan 8.210 nan 0.000 0.429 211 D N 3.172 123.583 120.400 0.018 0.000 2.505 211 D HA 0.234 4.877 4.640 0.005 0.000 0.249 211 D C 0.174 176.504 176.300 0.049 0.000 1.082 211 D CA -0.224 53.826 54.000 0.083 0.000 0.839 211 D CB 2.115 42.976 40.800 0.101 0.000 1.317 211 D HN 0.614 nan 8.370 nan 0.000 0.497 212 D N 1.860 122.292 120.400 0.054 0.000 2.149 212 D HA -0.149 4.494 4.640 0.005 0.000 0.198 212 D C 0.557 176.870 176.300 0.021 0.000 0.990 212 D CA 1.148 55.167 54.000 0.031 0.000 0.839 212 D CB 0.340 41.159 40.800 0.031 0.000 0.948 212 D HN 0.490 nan 8.370 nan 0.000 0.460 213 D N -0.369 120.046 120.400 0.024 0.000 2.339 213 D HA -0.034 4.609 4.640 0.005 0.000 0.217 213 D C 0.300 176.605 176.300 0.008 0.000 1.050 213 D CA -0.008 53.999 54.000 0.013 0.000 0.856 213 D CB -0.275 40.532 40.800 0.012 0.000 0.922 213 D HN 0.044 nan 8.370 nan 0.000 0.518 214 N N 0.647 119.355 118.700 0.014 0.000 2.727 214 N HA -0.114 4.629 4.740 0.005 0.000 0.249 214 N C -2.401 173.107 175.510 -0.003 0.000 1.048 214 N CA 0.206 53.259 53.050 0.004 0.000 0.714 214 N CB -0.497 37.988 38.487 -0.003 0.000 0.959 214 N HN 0.183 nan 8.380 nan 0.000 0.544 215 P HA 0.218 nan 4.420 nan 0.000 0.272 215 P C -2.594 174.700 177.300 -0.010 0.000 1.223 215 P CA -0.858 62.236 63.100 -0.010 0.000 0.784 215 P CB 0.100 31.801 31.700 0.003 0.000 0.923 216 P HA 0.012 nan 4.420 nan 0.000 0.265 216 P C -0.479 176.842 177.300 0.035 0.000 1.193 216 P CA 0.246 63.343 63.100 -0.006 0.000 0.765 216 P CB 0.168 31.808 31.700 -0.101 0.000 0.823 217 V N 3.067 123.006 119.914 0.042 0.000 2.385 217 V HA 0.101 4.224 4.120 0.005 0.000 0.269 217 V C 1.336 177.468 176.094 0.064 0.000 1.043 217 V CA 0.304 62.621 62.300 0.030 0.000 0.906 217 V CB 0.549 32.347 31.823 -0.042 0.000 0.995 217 V HN 0.662 nan 8.190 nan 0.000 0.467 218 S N 3.599 119.372 115.700 0.123 0.000 2.517 218 S HA 0.324 4.797 4.470 0.005 0.000 0.214 218 S C -0.131 174.598 174.600 0.216 0.000 0.991 218 S CA -0.068 58.245 58.200 0.189 0.000 0.906 218 S CB 0.132 63.455 63.200 0.205 0.000 0.789 218 S HN 0.618 nan 8.310 nan 0.000 0.513 219 F N -0.169 119.778 119.950 -0.005 0.000 2.688 219 F HA 0.651 5.181 4.527 0.004 0.000 0.308 219 F C -1.808 173.986 175.800 -0.010 0.000 1.117 219 F CA -0.888 57.091 58.000 -0.036 0.000 0.976 219 F CB 1.590 40.557 39.000 -0.054 0.000 1.291 219 F HN -0.073 nan 8.300 nan 0.000 0.439 220 V N 4.965 124.230 119.914 -1.082 0.000 3.120 220 V HA 0.771 4.894 4.120 0.005 0.000 0.303 220 V C -1.992 173.531 176.094 -0.951 0.000 1.238 220 V CA -0.437 61.425 62.300 -0.731 0.000 1.008 220 V CB 2.413 34.021 31.823 -0.359 0.000 1.064 220 V HN 1.031 nan 8.190 nan 0.000 0.434 221 K N 3.567 123.725 120.400 -0.405 0.000 2.575 221 K HA 0.548 4.871 4.320 0.005 0.000 0.279 221 K C -1.746 174.936 176.600 0.136 0.000 0.969 221 K CA -0.775 55.405 56.287 -0.178 0.000 0.868 221 K CB 1.570 33.924 32.500 -0.244 0.000 1.457 221 K HN 0.344 nan 8.250 nan 0.000 0.426 222 F N 1.968 122.213 119.950 0.491 0.000 2.459 222 F HA 0.127 4.657 4.527 0.004 0.000 0.346 222 F C 1.242 177.167 175.800 0.208 0.000 1.128 222 F CA 0.357 58.570 58.000 0.355 0.000 1.268 222 F CB 1.139 40.309 39.000 0.284 0.000 1.161 222 F HN 0.652 nan 8.300 nan 0.000 0.583 223 S N 2.694 118.509 115.700 0.191 0.000 2.579 223 S HA 0.143 4.616 4.470 0.005 0.000 0.275 223 S C -1.876 172.606 174.600 -0.197 0.000 1.345 223 S CA -1.036 56.825 58.200 -0.566 0.000 1.031 223 S CB 0.867 63.861 63.200 -0.343 0.000 0.892 223 S HN 0.402 nan 8.310 nan 0.000 0.529 224 P HA -0.176 nan 4.420 nan 0.000 0.217 224 P C 1.089 178.377 177.300 -0.020 0.000 1.151 224 P CA 1.593 64.665 63.100 -0.046 0.000 0.849 224 P CB -0.230 31.453 31.700 -0.029 0.000 0.787 225 N N -1.388 117.286 118.700 -0.043 0.000 2.461 225 N HA 0.026 4.769 4.740 0.005 0.000 0.188 225 N C 1.315 176.791 175.510 -0.058 0.000 1.134 225 N CA 1.084 54.110 53.050 -0.040 0.000 0.878 225 N CB -1.066 37.400 38.487 -0.035 0.000 0.972 225 N HN 0.206 nan 8.380 nan 0.000 0.456 226 G N 0.515 109.303 108.800 -0.020 0.000 2.179 226 G HA2 -0.402 3.561 3.960 0.005 0.000 0.260 226 G HA3 -0.402 3.561 3.960 0.005 0.000 0.260 226 G C 0.831 175.800 174.900 0.114 0.000 0.977 226 G CA 0.636 45.731 45.100 -0.009 0.000 0.641 226 G HN 0.556 nan 8.290 nan 0.000 0.533 227 K N -0.894 119.449 120.400 -0.094 0.000 2.243 227 K HA 0.241 4.564 4.320 0.005 0.000 0.201 227 K C 0.308 176.724 176.600 -0.307 0.000 1.051 227 K CA 0.556 56.623 56.287 -0.367 0.000 0.970 227 K CB 0.052 32.069 32.500 -0.805 0.000 0.755 227 K HN 0.438 nan 8.250 nan 0.000 0.465 228 Y N 0.083 120.619 120.300 0.394 0.000 2.598 228 Y HA 0.374 4.926 4.550 0.003 0.000 0.340 228 Y C -0.161 176.073 175.900 0.557 0.000 1.038 228 Y CA -1.964 56.408 58.100 0.453 0.000 1.100 228 Y CB 0.941 39.608 38.460 0.345 0.000 1.281 228 Y HN -0.096 nan 8.280 nan 0.000 0.488 229 I N 0.153 121.128 120.570 0.675 0.000 2.569 229 I HA 0.672 4.846 4.170 0.005 0.000 0.296 229 I C -1.584 174.824 176.117 0.485 0.000 1.028 229 I CA -1.083 60.455 61.300 0.396 0.000 1.082 229 I CB 1.807 39.822 38.000 0.024 0.000 1.264 229 I HN 0.404 nan 8.210 nan 0.000 0.429 230 L N 5.560 127.048 121.223 0.442 0.000 2.287 230 L HA 0.903 5.246 4.340 0.005 0.000 0.287 230 L C -0.362 176.653 176.870 0.241 0.000 1.022 230 L CA -0.248 54.807 54.840 0.358 0.000 0.814 230 L CB 0.890 43.105 42.059 0.259 0.000 1.217 230 L HN 0.940 nan 8.230 nan 0.000 0.420 231 A N 4.617 127.592 122.820 0.259 0.000 2.330 231 A HA 0.898 5.221 4.320 0.005 0.000 0.313 231 A C -0.620 177.092 177.584 0.212 0.000 1.124 231 A CA -0.214 51.934 52.037 0.184 0.000 0.774 231 A CB 1.199 20.278 19.000 0.132 0.000 1.198 231 A HN 0.959 nan 8.150 nan 0.000 0.465 232 A N 2.146 125.099 122.820 0.222 0.000 2.301 232 A HA 0.791 5.114 4.320 0.005 0.000 0.312 232 A C 0.438 178.112 177.584 0.151 0.000 1.182 232 A CA 0.144 52.304 52.037 0.206 0.000 0.826 232 A CB 0.239 19.392 19.000 0.254 0.000 1.134 232 A HN 1.466 nan 8.150 nan 0.000 0.501 233 T N -0.175 114.453 114.554 0.122 0.000 2.908 233 T HA 0.550 4.903 4.350 0.005 0.000 0.290 233 T C 0.159 174.885 174.700 0.043 0.000 1.034 233 T CA -0.698 61.449 62.100 0.078 0.000 1.010 233 T CB 1.034 69.944 68.868 0.070 0.000 1.068 233 T HN 0.368 nan 8.240 nan 0.000 0.481 234 L N 1.847 123.076 121.223 0.010 0.000 2.777 234 L HA 0.206 4.549 4.340 0.005 0.000 0.244 234 L C 0.373 177.215 176.870 -0.047 0.000 1.235 234 L CA 0.007 54.830 54.840 -0.029 0.000 1.062 234 L CB -0.739 41.278 42.059 -0.071 0.000 1.340 234 L HN 0.765 nan 8.230 nan 0.000 0.439 235 D N -1.813 118.567 120.400 -0.034 0.000 2.788 235 D HA 0.016 4.659 4.640 0.005 0.000 0.289 235 D C 0.127 176.387 176.300 -0.067 0.000 1.340 235 D CA -0.623 53.351 54.000 -0.044 0.000 0.831 235 D CB -0.191 40.595 40.800 -0.022 0.000 1.103 235 D HN 0.062 nan 8.370 nan 0.000 0.476 236 N N -0.125 118.502 118.700 -0.122 0.000 2.735 236 N HA -0.135 4.608 4.740 0.005 0.000 0.248 236 N C -0.891 174.511 175.510 -0.180 0.000 1.083 236 N CA 1.073 53.957 53.050 -0.278 0.000 0.703 236 N CB -1.834 36.508 38.487 -0.240 0.000 1.005 236 N HN 0.366 nan 8.380 nan 0.000 0.550 237 T N 0.709 115.258 114.554 -0.008 0.000 2.916 237 T HA 0.620 4.973 4.350 0.005 0.000 0.298 237 T C 0.266 175.054 174.700 0.146 0.000 1.031 237 T CA -0.554 61.605 62.100 0.098 0.000 0.993 237 T CB 2.338 71.230 68.868 0.040 0.000 1.045 237 T HN 0.072 nan 8.240 nan 0.000 0.454 238 L N 2.884 124.166 121.223 0.100 0.000 2.317 238 L HA 0.627 4.971 4.340 0.005 0.000 0.281 238 L C -0.064 176.838 176.870 0.054 0.000 1.024 238 L CA -0.743 54.128 54.840 0.053 0.000 0.810 238 L CB 1.484 43.465 42.059 -0.132 0.000 1.240 238 L HN 0.403 nan 8.230 nan 0.000 0.427 239 K N 3.343 123.817 120.400 0.123 0.000 2.443 239 K HA 0.491 4.814 4.320 0.005 0.000 0.252 239 K C -1.504 175.192 176.600 0.160 0.000 0.933 239 K CA -0.853 55.459 56.287 0.042 0.000 0.792 239 K CB 2.828 35.361 32.500 0.057 0.000 1.185 239 K HN 0.233 nan 8.250 nan 0.000 0.425 240 L N 3.250 124.489 121.223 0.028 0.000 2.264 240 L HA 0.452 4.795 4.340 0.005 0.000 0.289 240 L C -1.686 175.193 176.870 0.016 0.000 1.044 240 L CA 0.008 54.938 54.840 0.149 0.000 0.807 240 L CB 0.285 42.425 42.059 0.136 0.000 1.192 240 L HN 0.518 nan 8.230 nan 0.000 0.425 241 W N 3.793 125.202 121.300 0.182 0.000 2.632 241 W HA 0.321 4.984 4.660 0.005 0.000 0.328 241 W C -0.225 176.486 176.519 0.319 0.000 1.044 241 W CA -0.561 56.896 57.345 0.187 0.000 1.225 241 W CB 1.279 30.847 29.460 0.180 0.000 1.396 241 W HN 0.427 nan 8.180 nan 0.000 0.499 242 D N 2.961 123.649 120.400 0.480 0.000 2.374 242 D HA -0.044 4.599 4.640 0.005 0.000 0.240 242 D C 0.753 177.222 176.300 0.282 0.000 1.229 242 D CA -0.070 54.161 54.000 0.385 0.000 0.895 242 D CB 0.520 41.478 40.800 0.264 0.000 1.046 242 D HN 0.497 nan 8.370 nan 0.000 0.498 243 Y N 1.884 122.366 120.300 0.303 0.000 2.314 243 Y HA -0.027 4.525 4.550 0.005 0.000 0.293 243 Y C 2.035 178.007 175.900 0.119 0.000 1.129 243 Y CA 0.283 58.490 58.100 0.179 0.000 1.201 243 Y CB -0.511 38.010 38.460 0.103 0.000 0.999 243 Y HN 0.164 nan 8.280 nan 0.000 0.541 244 S N 0.623 116.146 115.700 -0.296 0.000 2.383 244 S HA -0.113 4.360 4.470 0.005 0.000 0.227 244 S C 1.663 176.257 174.600 -0.009 0.000 1.026 244 S CA 1.487 59.617 58.200 -0.117 0.000 0.981 244 S CB -0.203 62.864 63.200 -0.222 0.000 0.818 244 S HN 0.503 nan 8.310 nan 0.000 0.472 245 K N 0.339 120.747 120.400 0.012 0.000 2.400 245 K HA 0.165 4.488 4.320 0.005 0.000 0.194 245 K C 1.064 177.731 176.600 0.112 0.000 1.033 245 K CA 0.441 56.762 56.287 0.056 0.000 1.021 245 K CB 0.047 32.583 32.500 0.059 0.000 0.808 245 K HN 0.394 nan 8.250 nan 0.000 0.505 246 G N 3.035 111.937 108.800 0.170 0.000 2.295 246 G HA2 -0.312 3.651 3.960 0.005 0.000 0.287 246 G HA3 -0.312 3.651 3.960 0.005 0.000 0.287 246 G C -0.310 174.834 174.900 0.406 0.000 1.055 246 G CA 0.523 45.779 45.100 0.260 0.000 0.922 246 G HN 0.295 nan 8.290 nan 0.000 0.503 247 K N -0.321 120.308 120.400 0.382 0.000 2.376 247 K HA 0.521 4.844 4.320 0.005 0.000 0.257 247 K C 0.200 176.784 176.600 -0.026 0.000 0.939 247 K CA -0.836 55.555 56.287 0.174 0.000 0.809 247 K CB 1.194 33.741 32.500 0.079 0.000 1.121 247 K HN 0.296 nan 8.250 nan 0.000 0.425 248 C N 6.479 125.440 119.300 -0.565 0.000 2.482 248 C HA 0.332 4.795 4.460 0.005 0.000 0.378 248 C C 1.250 175.947 174.990 -0.489 0.000 1.284 248 C CA -0.504 57.904 59.018 -1.017 0.000 1.826 248 C CB -1.159 25.685 27.740 -1.492 0.000 2.473 248 C HN 1.011 nan 8.230 nan 0.000 0.562 249 L N 4.294 125.287 121.223 -0.382 0.000 2.425 249 L HA 0.324 4.667 4.340 0.005 0.000 0.215 249 L C 0.854 177.552 176.870 -0.287 0.000 1.065 249 L CA 0.664 55.346 54.840 -0.263 0.000 0.842 249 L CB -0.392 41.535 42.059 -0.221 0.000 1.033 249 L HN 0.557 nan 8.230 nan 0.000 0.474 250 K N 0.101 120.288 120.400 -0.355 0.000 2.508 250 K HA 0.560 4.883 4.320 0.005 0.000 0.260 250 K C -1.124 175.114 176.600 -0.604 0.000 0.949 250 K CA -0.343 55.658 56.287 -0.476 0.000 0.834 250 K CB 2.535 34.734 32.500 -0.501 0.000 1.365 250 K HN -0.298 nan 8.250 nan 0.000 0.437 251 T N 1.689 115.812 114.554 -0.717 0.000 2.861 251 T HA 0.553 4.906 4.350 0.005 0.000 0.287 251 T C -1.271 172.923 174.700 -0.843 0.000 1.003 251 T CA -0.552 61.187 62.100 -0.601 0.000 0.977 251 T CB 0.500 69.176 68.868 -0.320 0.000 0.996 251 T HN 0.274 nan 8.240 nan 0.000 0.448 252 Y N 1.939 122.003 120.300 -0.392 0.000 2.328 252 Y HA 0.601 5.153 4.550 0.004 0.000 0.336 252 Y C 0.971 176.630 175.900 -0.401 0.000 0.960 252 Y CA -0.891 56.774 58.100 -0.725 0.000 1.134 252 Y CB 1.652 39.146 38.460 -1.610 0.000 1.166 252 Y HN 0.748 nan 8.280 nan 0.000 0.464 253 T N -1.794 112.848 114.554 0.147 0.000 2.831 253 T HA 0.750 5.104 4.350 0.005 0.000 0.287 253 T C 0.695 175.735 174.700 0.566 0.000 1.070 253 T CA -0.419 61.887 62.100 0.344 0.000 1.010 253 T CB 1.674 70.634 68.868 0.153 0.000 1.264 253 T HN 1.079 nan 8.240 nan 0.000 0.532 254 G N 0.545 109.565 108.800 0.366 0.000 2.259 254 G HA2 -0.148 3.815 3.960 0.005 0.000 0.217 254 G HA3 -0.148 3.815 3.960 0.005 0.000 0.217 254 G C 0.227 175.204 174.900 0.128 0.000 1.001 254 G CA 0.294 45.562 45.100 0.280 0.000 0.627 254 G HN 1.431 nan 8.290 nan 0.000 0.501 255 H N 0.652 119.564 119.070 -0.263 0.000 2.490 255 H HA 0.799 5.359 4.556 0.006 0.000 0.354 255 H C -0.411 174.778 175.328 -0.231 0.000 1.365 255 H CA -0.336 55.263 56.048 -0.747 0.000 1.413 255 H CB 0.642 29.830 29.762 -0.957 0.000 1.631 255 H HN 0.036 nan 8.280 nan 0.000 0.607 256 K N 1.451 121.696 120.400 -0.259 0.000 2.339 256 K HA 0.247 4.570 4.320 0.005 0.000 0.264 256 K C -0.689 175.810 176.600 -0.169 0.000 0.986 256 K CA -0.609 55.564 56.287 -0.190 0.000 0.866 256 K CB 0.663 33.141 32.500 -0.036 0.000 1.103 256 K HN 0.675 nan 8.250 nan 0.000 0.441 257 N N 2.367 120.933 118.700 -0.223 0.000 2.701 257 N HA 0.119 4.862 4.740 0.005 0.000 0.258 257 N C -0.588 174.881 175.510 -0.069 0.000 1.262 257 N CA 0.002 53.001 53.050 -0.084 0.000 0.780 257 N CB 0.692 39.150 38.487 -0.049 0.000 1.380 257 N HN 0.525 nan 8.380 nan 0.000 0.548 258 E N 0.793 120.967 120.200 -0.043 0.000 2.606 258 E HA 0.258 4.611 4.350 0.005 0.000 0.224 258 E C 0.472 177.008 176.600 -0.108 0.000 0.930 258 E CA 0.242 56.599 56.400 -0.070 0.000 1.125 258 E CB 0.943 30.601 29.700 -0.071 0.000 1.123 258 E HN 0.386 nan 8.360 nan 0.000 0.522 259 K N -0.700 119.632 120.400 -0.114 0.000 2.424 259 K HA 0.186 4.510 4.320 0.005 0.000 0.200 259 K C -0.205 176.173 176.600 -0.370 0.000 1.279 259 K CA 0.278 56.376 56.287 -0.315 0.000 0.918 259 K CB 0.822 33.033 32.500 -0.481 0.000 1.287 259 K HN -0.103 nan 8.250 nan 0.000 0.502 260 Y N -0.020 120.306 120.300 0.043 0.000 2.528 260 Y HA 0.270 4.823 4.550 0.005 0.000 0.335 260 Y C -0.109 175.869 175.900 0.130 0.000 1.093 260 Y CA -1.376 56.784 58.100 0.100 0.000 1.134 260 Y CB 1.257 39.767 38.460 0.082 0.000 1.253 260 Y HN -0.092 nan 8.280 nan 0.000 0.478 261 C N 4.170 123.702 119.300 0.386 0.000 2.218 261 C HA 0.399 4.862 4.460 0.005 0.000 0.353 261 C C 0.279 175.326 174.990 0.096 0.000 1.070 261 C CA -0.845 58.345 59.018 0.286 0.000 1.497 261 C CB -2.585 25.437 27.740 0.471 0.000 1.951 261 C HN 0.436 nan 8.230 nan 0.000 0.493 262 I N 3.439 124.042 120.570 0.056 0.000 2.353 262 I HA 0.303 4.476 4.170 0.005 0.000 0.293 262 I C 0.124 176.064 176.117 -0.295 0.000 0.992 262 I CA -0.246 61.039 61.300 -0.025 0.000 1.268 262 I CB 0.756 38.799 38.000 0.071 0.000 1.387 262 I HN 0.401 nan 8.210 nan 0.000 0.478 263 F N 4.532 124.243 119.950 -0.398 0.000 2.506 263 F HA 0.381 4.911 4.527 0.005 0.000 0.351 263 F C 0.838 176.174 175.800 -0.773 0.000 1.136 263 F CA 0.158 57.572 58.000 -0.976 0.000 1.298 263 F CB 0.556 39.245 39.000 -0.518 0.000 1.145 263 F HN 0.452 nan 8.300 nan 0.000 0.593 264 A N 3.080 125.379 122.820 -0.870 0.000 2.430 264 A HA 0.777 5.100 4.320 0.005 0.000 0.300 264 A C -0.933 176.659 177.584 0.012 0.000 1.124 264 A CA -0.844 51.062 52.037 -0.218 0.000 0.766 264 A CB 1.464 20.416 19.000 -0.079 0.000 1.328 264 A HN 0.765 nan 8.150 nan 0.000 0.424 265 N N -0.416 118.305 118.700 0.035 0.000 2.416 265 N HA 0.470 5.213 4.740 0.005 0.000 0.276 265 N C -1.833 173.700 175.510 0.039 0.000 1.261 265 N CA -0.279 52.863 53.050 0.153 0.000 0.790 265 N CB 1.587 40.181 38.487 0.179 0.000 1.554 265 N HN 0.477 nan 8.380 nan 0.000 0.481 266 F N 0.680 120.737 119.950 0.177 0.000 2.411 266 F HA 0.252 4.780 4.527 0.003 0.000 0.350 266 F C 1.200 177.105 175.800 0.176 0.000 1.114 266 F CA -0.372 57.727 58.000 0.165 0.000 1.135 266 F CB 1.365 40.471 39.000 0.176 0.000 1.120 266 F HN 0.200 nan 8.300 nan 0.000 0.495 267 S N 2.897 118.795 115.700 0.330 0.000 2.422 267 S HA 0.469 4.942 4.470 0.005 0.000 0.308 267 S C 0.266 174.990 174.600 0.206 0.000 1.097 267 S CA -0.615 57.770 58.200 0.309 0.000 1.099 267 S CB 0.822 64.286 63.200 0.440 0.000 0.976 267 S HN 0.601 nan 8.310 nan 0.000 0.471 268 V N 2.721 122.740 119.914 0.176 0.000 3.398 268 V HA 0.230 4.353 4.120 0.005 0.000 0.298 268 V C 1.451 177.585 176.094 0.068 0.000 1.496 268 V CA 0.562 62.918 62.300 0.095 0.000 1.044 268 V CB -0.489 31.403 31.823 0.115 0.000 0.880 268 V HN 0.815 nan 8.190 nan 0.000 0.443 269 T N -1.980 112.639 114.554 0.108 0.000 2.942 269 T HA 0.327 4.680 4.350 0.005 0.000 0.265 269 T C 1.316 176.056 174.700 0.067 0.000 1.062 269 T CA 1.422 63.581 62.100 0.098 0.000 1.139 269 T CB 0.062 69.012 68.868 0.137 0.000 0.883 269 T HN 0.775 nan 8.240 nan 0.000 0.468 270 G N 0.854 109.693 108.800 0.065 0.000 3.054 270 G HA2 0.564 4.527 3.960 0.005 0.000 0.201 270 G HA3 0.564 4.527 3.960 0.005 0.000 0.201 270 G C 0.442 175.269 174.900 -0.121 0.000 1.694 270 G CA -0.208 44.911 45.100 0.031 0.000 0.742 270 G HN 0.585 nan 8.290 nan 0.000 0.790 271 G N 0.319 108.984 108.800 -0.226 0.000 2.554 271 G HA2 0.422 4.385 3.960 0.005 0.000 0.238 271 G HA3 0.422 4.385 3.960 0.005 0.000 0.238 271 G C -0.334 173.775 174.900 -1.319 0.000 1.259 271 G CA -0.300 44.263 45.100 -0.895 0.000 0.843 271 G HN 0.202 nan 8.290 nan 0.000 0.582 272 K N 1.379 121.169 120.400 -1.018 0.000 2.250 272 K HA 0.167 4.490 4.320 0.005 0.000 0.285 272 K C -0.781 175.566 176.600 -0.423 0.000 1.097 272 K CA 0.130 56.096 56.287 -0.534 0.000 0.913 272 K CB 0.656 33.042 32.500 -0.191 0.000 1.179 272 K HN 0.545 nan 8.250 nan 0.000 0.462 273 W N 2.906 124.283 121.300 0.129 0.000 2.799 273 W HA 0.484 5.149 4.660 0.009 0.000 0.349 273 W C 0.085 176.603 176.519 -0.002 0.000 1.100 273 W CA -1.211 56.184 57.345 0.084 0.000 1.174 273 W CB 0.949 30.465 29.460 0.092 0.000 1.427 273 W HN 0.108 nan 8.180 nan 0.000 0.547 274 I N 2.506 123.177 120.570 0.170 0.000 2.377 274 I HA 0.411 4.584 4.170 0.005 0.000 0.293 274 I C -0.394 175.814 176.117 0.151 0.000 0.987 274 I CA -1.072 60.167 61.300 -0.101 0.000 1.185 274 I CB 1.091 38.688 38.000 -0.671 0.000 1.341 274 I HN 0.122 nan 8.210 nan 0.000 0.455 275 V N 4.891 124.849 119.914 0.073 0.000 2.588 275 V HA 0.618 4.741 4.120 0.005 0.000 0.304 275 V C -0.111 176.032 176.094 0.082 0.000 1.042 275 V CA -0.403 61.941 62.300 0.073 0.000 0.877 275 V CB 2.028 33.854 31.823 0.005 0.000 0.996 275 V HN 0.868 nan 8.190 nan 0.000 0.425 276 S N 2.596 118.374 115.700 0.129 0.000 2.556 276 S HA 0.797 5.270 4.470 0.005 0.000 0.271 276 S C 0.065 174.714 174.600 0.080 0.000 1.135 276 S CA 0.087 58.349 58.200 0.102 0.000 0.858 276 S CB 1.859 65.155 63.200 0.160 0.000 1.114 276 S HN 1.142 nan 8.310 nan 0.000 0.468 277 G N 1.038 109.878 108.800 0.066 0.000 2.653 277 G HA2 0.551 4.514 3.960 0.005 0.000 0.265 277 G HA3 0.551 4.514 3.960 0.005 0.000 0.265 277 G C -0.405 174.586 174.900 0.152 0.000 1.237 277 G CA -0.092 45.056 45.100 0.079 0.000 0.946 277 G HN 0.991 nan 8.290 nan 0.000 0.522 278 S N -2.043 113.742 115.700 0.142 0.000 2.547 278 S HA 0.273 4.746 4.470 0.005 0.000 0.270 278 S C 0.115 174.784 174.600 0.115 0.000 1.150 278 S CA -0.541 57.756 58.200 0.161 0.000 0.850 278 S CB 1.673 65.010 63.200 0.229 0.000 1.118 278 S HN 0.581 nan 8.310 nan 0.000 0.461 279 E N 0.839 121.101 120.200 0.102 0.000 2.502 279 E HA 0.003 4.356 4.350 0.005 0.000 0.194 279 E C 0.020 176.675 176.600 0.091 0.000 1.062 279 E CA 0.464 56.925 56.400 0.101 0.000 0.867 279 E CB 0.050 29.833 29.700 0.139 0.000 0.888 279 E HN 0.625 nan 8.360 nan 0.000 0.510 280 D N -0.533 119.932 120.400 0.109 0.000 2.358 280 D HA -0.009 4.634 4.640 0.005 0.000 0.224 280 D C -0.120 176.244 176.300 0.107 0.000 1.123 280 D CA -0.309 53.757 54.000 0.110 0.000 0.833 280 D CB -0.030 40.851 40.800 0.134 0.000 0.946 280 D HN -0.135 nan 8.370 nan 0.000 0.505 281 N N -0.778 117.981 118.700 0.098 0.000 2.925 281 N HA -0.148 4.596 4.740 0.005 0.000 0.244 281 N C -0.735 174.845 175.510 0.117 0.000 1.000 281 N CA 0.540 53.648 53.050 0.095 0.000 0.895 281 N CB -1.615 36.927 38.487 0.092 0.000 1.119 281 N HN 0.413 nan 8.380 nan 0.000 0.569 282 L N 0.057 121.349 121.223 0.116 0.000 2.330 282 L HA 0.645 4.989 4.340 0.005 0.000 0.271 282 L C 0.498 177.392 176.870 0.040 0.000 1.013 282 L CA -1.190 53.669 54.840 0.031 0.000 0.816 282 L CB 1.798 43.805 42.059 -0.087 0.000 1.287 282 L HN -0.254 nan 8.230 nan 0.000 0.435 283 V N 1.488 121.316 119.914 -0.143 0.000 2.406 283 V HA 0.224 4.347 4.120 0.005 0.000 0.272 283 V C -0.651 175.250 176.094 -0.322 0.000 1.043 283 V CA -0.359 61.822 62.300 -0.198 0.000 0.915 283 V CB 0.641 32.215 31.823 -0.415 0.000 0.988 283 V HN 0.347 nan 8.190 nan 0.000 0.466 284 Y N 4.894 124.960 120.300 -0.389 0.000 2.334 284 Y HA 0.639 5.191 4.550 0.005 0.000 0.328 284 Y C 0.331 175.808 175.900 -0.704 0.000 1.130 284 Y CA -0.792 56.900 58.100 -0.680 0.000 1.163 284 Y CB 1.419 39.252 38.460 -1.044 0.000 1.207 284 Y HN 0.429 nan 8.280 nan 0.000 0.471 285 I N 3.089 123.274 120.570 -0.643 0.000 2.478 285 I HA 0.266 4.439 4.170 0.005 0.000 0.287 285 I C -1.038 174.849 176.117 -0.384 0.000 1.042 285 I CA -0.766 60.285 61.300 -0.415 0.000 1.067 285 I CB 1.450 39.171 38.000 -0.465 0.000 1.233 285 I HN 0.428 nan 8.210 nan 0.000 0.431 286 W N 3.640 124.906 121.300 -0.056 0.000 2.639 286 W HA 0.318 4.979 4.660 0.002 0.000 0.347 286 W C 0.144 176.797 176.519 0.223 0.000 1.067 286 W CA -0.621 56.756 57.345 0.053 0.000 1.218 286 W CB 1.605 31.094 29.460 0.047 0.000 1.393 286 W HN 0.433 nan 8.180 nan 0.000 0.557 287 N N 2.643 121.672 118.700 0.548 0.000 2.452 287 N HA -0.025 4.718 4.740 0.005 0.000 0.266 287 N C 0.708 176.491 175.510 0.454 0.000 1.175 287 N CA 0.179 53.574 53.050 0.575 0.000 0.945 287 N CB 1.123 39.877 38.487 0.445 0.000 1.063 287 N HN 0.538 nan 8.380 nan 0.000 0.472 288 L N 3.702 125.125 121.223 0.334 0.000 2.046 288 L HA -0.197 4.146 4.340 0.005 0.000 0.208 288 L C 1.980 179.036 176.870 0.310 0.000 1.077 288 L CA 1.354 56.361 54.840 0.279 0.000 0.747 288 L CB 0.004 42.168 42.059 0.176 0.000 0.896 288 L HN 0.593 nan 8.230 nan 0.000 0.432 289 Q N -0.859 119.061 119.800 0.201 0.000 2.062 289 Q HA -0.110 4.233 4.340 0.005 0.000 0.196 289 Q C 2.246 178.314 176.000 0.114 0.000 0.967 289 Q CA 2.050 57.928 55.803 0.125 0.000 0.832 289 Q CB -0.520 28.268 28.738 0.082 0.000 0.899 289 Q HN 0.661 nan 8.270 nan 0.000 0.442 290 T N -2.356 112.292 114.554 0.157 0.000 3.067 290 T HA 0.092 4.445 4.350 0.005 0.000 0.257 290 T C 0.657 175.444 174.700 0.145 0.000 1.105 290 T CA 0.523 62.700 62.100 0.130 0.000 1.104 290 T CB 0.152 69.105 68.868 0.141 0.000 0.925 290 T HN 0.321 nan 8.240 nan 0.000 0.498 291 K N 0.898 121.446 120.400 0.247 0.000 3.472 291 K HA -0.180 4.143 4.320 0.005 0.000 0.315 291 K C 0.054 176.913 176.600 0.431 0.000 1.320 291 K CA 1.282 57.743 56.287 0.291 0.000 0.962 291 K CB -1.665 30.794 32.500 -0.067 0.000 1.251 291 K HN 0.916 nan 8.250 nan 0.000 0.443 292 E N 1.742 122.155 120.200 0.354 0.000 2.354 292 E HA 0.287 4.640 4.350 0.005 0.000 0.269 292 E C -0.143 176.638 176.600 0.303 0.000 1.036 292 E CA -0.565 56.013 56.400 0.296 0.000 0.876 292 E CB 0.774 30.581 29.700 0.177 0.000 1.009 292 E HN 0.168 nan 8.360 nan 0.000 0.416 293 I N 3.444 124.105 120.570 0.152 0.000 2.598 293 I HA -0.093 4.080 4.170 0.005 0.000 0.284 293 I C 1.211 177.243 176.117 -0.141 0.000 1.140 293 I CA -0.132 61.069 61.300 -0.166 0.000 1.420 293 I CB 0.953 38.815 38.000 -0.230 0.000 1.387 293 I HN 0.584 nan 8.210 nan 0.000 0.553 294 V N 1.961 121.739 119.914 -0.226 0.000 3.523 294 V HA 0.286 4.409 4.120 0.005 0.000 0.255 294 V C 0.464 176.365 176.094 -0.322 0.000 1.226 294 V CA 0.315 62.469 62.300 -0.242 0.000 1.092 294 V CB -0.055 31.590 31.823 -0.297 0.000 0.817 294 V HN 0.850 nan 8.190 nan 0.000 0.458 295 Q N 0.139 119.698 119.800 -0.402 0.000 2.426 295 Q HA 0.510 4.853 4.340 0.005 0.000 0.278 295 Q C -1.862 173.828 176.000 -0.517 0.000 1.007 295 Q CA -0.625 54.940 55.803 -0.396 0.000 0.850 295 Q CB 2.754 31.277 28.738 -0.359 0.000 1.427 295 Q HN 0.485 nan 8.270 nan 0.000 0.391 296 K N 3.012 123.112 120.400 -0.500 0.000 2.463 296 K HA 0.490 4.813 4.320 0.005 0.000 0.255 296 K C -1.014 175.297 176.600 -0.482 0.000 0.942 296 K CA -0.533 55.376 56.287 -0.630 0.000 0.814 296 K CB 1.535 33.588 32.500 -0.745 0.000 1.122 296 K HN 0.441 nan 8.250 nan 0.000 0.425 297 L N 3.116 124.007 121.223 -0.554 0.000 2.257 297 L HA 0.337 4.680 4.340 0.005 0.000 0.290 297 L C 0.065 176.716 176.870 -0.365 0.000 1.044 297 L CA -0.575 53.886 54.840 -0.630 0.000 0.810 297 L CB 0.927 42.187 42.059 -1.332 0.000 1.193 297 L HN 0.554 nan 8.230 nan 0.000 0.425 298 Q N 1.859 121.583 119.800 -0.127 0.000 2.245 298 Q HA 0.590 4.933 4.340 0.005 0.000 0.256 298 Q C 0.440 176.555 176.000 0.192 0.000 0.942 298 Q CA 0.348 56.161 55.803 0.018 0.000 0.896 298 Q CB 1.817 30.548 28.738 -0.012 0.000 1.272 298 Q HN 0.844 nan 8.270 nan 0.000 0.442 299 G N 2.259 111.148 108.800 0.148 0.000 3.685 299 G HA2 -0.099 3.864 3.960 0.005 0.000 0.215 299 G HA3 -0.099 3.864 3.960 0.005 0.000 0.215 299 G C -0.268 174.639 174.900 0.012 0.000 0.987 299 G CA -0.524 44.623 45.100 0.079 0.000 0.884 299 G HN 0.653 nan 8.290 nan 0.000 0.406 300 H N 1.494 120.648 119.070 0.140 0.000 2.771 300 H HA 0.358 4.917 4.556 0.005 0.000 0.364 300 H C 1.157 176.513 175.328 0.046 0.000 1.133 300 H CA 1.476 57.573 56.048 0.082 0.000 1.423 300 H CB 1.400 31.215 29.762 0.088 0.000 1.425 300 H HN 0.315 nan 8.280 nan 0.000 0.606 301 T N -1.331 113.328 114.554 0.174 0.000 3.228 301 T HA 0.194 4.548 4.350 0.005 0.000 0.278 301 T C 0.060 174.800 174.700 0.067 0.000 1.014 301 T CA -0.486 61.669 62.100 0.092 0.000 0.904 301 T CB 0.326 69.231 68.868 0.060 0.000 1.110 301 T HN 0.442 nan 8.240 nan 0.000 0.541 302 D N -0.085 120.354 120.400 0.064 0.000 2.692 302 D HA 0.296 4.939 4.640 0.005 0.000 0.303 302 D C -0.752 175.527 176.300 -0.034 0.000 1.278 302 D CA -0.644 53.358 54.000 0.004 0.000 0.852 302 D CB 2.014 42.798 40.800 -0.026 0.000 1.375 302 D HN -0.048 nan 8.370 nan 0.000 0.453 303 V N 1.106 120.970 119.914 -0.084 0.000 2.625 303 V HA 0.006 4.129 4.120 0.005 0.000 0.305 303 V C 0.418 176.414 176.094 -0.165 0.000 1.055 303 V CA 0.085 62.314 62.300 -0.119 0.000 1.209 303 V CB 0.566 32.229 31.823 -0.268 0.000 0.877 303 V HN 0.295 nan 8.190 nan 0.000 0.489 304 V N 7.468 127.315 119.914 -0.112 0.000 2.338 304 V HA 0.110 4.233 4.120 0.005 0.000 0.255 304 V C 0.969 177.007 176.094 -0.092 0.000 1.082 304 V CA 0.131 62.335 62.300 -0.160 0.000 0.951 304 V CB 0.523 32.296 31.823 -0.083 0.000 1.102 304 V HN 0.836 nan 8.190 nan 0.000 0.489 305 I N 3.925 124.424 120.570 -0.119 0.000 2.876 305 I HA 0.097 4.270 4.170 0.005 0.000 0.264 305 I C 1.028 177.205 176.117 0.100 0.000 1.204 305 I CA 1.064 62.342 61.300 -0.037 0.000 1.485 305 I CB 0.461 38.413 38.000 -0.080 0.000 1.103 305 I HN 0.603 nan 8.210 nan 0.000 0.446 306 S N -1.013 114.713 115.700 0.044 0.000 2.533 306 S HA 0.689 5.162 4.470 0.005 0.000 0.271 306 S C -0.502 174.077 174.600 -0.035 0.000 1.143 306 S CA -0.127 58.116 58.200 0.072 0.000 0.891 306 S CB 0.955 64.118 63.200 -0.062 0.000 1.105 306 S HN 0.310 nan 8.310 nan 0.000 0.468 307 T N 0.811 115.341 114.554 -0.041 0.000 2.903 307 T HA 0.927 5.280 4.350 0.005 0.000 0.299 307 T C -0.605 174.078 174.700 -0.028 0.000 1.093 307 T CA -0.711 61.376 62.100 -0.020 0.000 1.002 307 T CB 1.516 70.381 68.868 -0.005 0.000 1.127 307 T HN 1.275 nan 8.240 nan 0.000 0.488 308 A N 0.462 123.316 122.820 0.058 0.000 2.515 308 A HA 0.710 5.033 4.320 0.005 0.000 0.298 308 A C -0.726 177.091 177.584 0.388 0.000 1.059 308 A CA -0.873 51.264 52.037 0.167 0.000 0.698 308 A CB 1.194 20.230 19.000 0.060 0.000 1.289 308 A HN 1.084 nan 8.150 nan 0.000 0.404 309 C N 2.198 121.730 119.300 0.387 0.000 2.329 309 C HA 0.525 4.988 4.460 0.005 0.000 0.329 309 C C 0.459 175.593 174.990 0.239 0.000 1.275 309 C CA -0.524 58.691 59.018 0.329 0.000 1.726 309 C CB 0.214 28.108 27.740 0.256 0.000 2.291 309 C HN 0.918 nan 8.230 nan 0.000 0.514 310 H N 5.433 124.390 119.070 -0.188 0.000 2.897 310 H HA 0.044 4.603 4.556 0.005 0.000 0.347 310 H C -1.286 173.926 175.328 -0.192 0.000 1.068 310 H CA -0.338 55.315 56.048 -0.658 0.000 1.426 310 H CB 1.347 30.662 29.762 -0.745 0.000 1.410 310 H HN 0.480 nan 8.280 nan 0.000 0.597 311 P HA -0.111 nan 4.420 nan 0.000 0.220 311 P C 0.937 178.270 177.300 0.055 0.000 1.148 311 P CA 1.852 64.885 63.100 -0.113 0.000 0.803 311 P CB 0.372 31.953 31.700 -0.197 0.000 0.782 312 T N -6.402 108.299 114.554 0.244 0.000 3.010 312 T HA 0.173 4.527 4.350 0.005 0.000 0.253 312 T C 0.645 175.452 174.700 0.178 0.000 0.939 312 T CA -0.201 62.018 62.100 0.199 0.000 0.910 312 T CB 0.231 69.193 68.868 0.158 0.000 1.226 312 T HN -0.120 nan 8.240 nan 0.000 0.508 313 E N 2.351 122.677 120.200 0.211 0.000 2.227 313 E HA 0.403 4.756 4.350 0.005 0.000 0.268 313 E C -0.639 175.995 176.600 0.058 0.000 0.990 313 E CA -0.747 55.642 56.400 -0.019 0.000 0.856 313 E CB 0.766 30.288 29.700 -0.296 0.000 1.159 313 E HN 0.181 nan 8.360 nan 0.000 0.401 314 N N 1.808 120.550 118.700 0.071 0.000 2.971 314 N HA 0.179 4.922 4.740 0.005 0.000 0.294 314 N C -0.470 175.207 175.510 0.278 0.000 1.210 314 N CA 0.307 53.464 53.050 0.178 0.000 1.157 314 N CB -0.250 38.276 38.487 0.065 0.000 1.450 314 N HN 0.286 nan 8.380 nan 0.000 0.527 315 I N 1.338 122.087 120.570 0.300 0.000 2.498 315 I HA 0.428 4.601 4.170 0.005 0.000 0.290 315 I C -0.158 176.190 176.117 0.386 0.000 1.032 315 I CA -0.680 60.824 61.300 0.340 0.000 1.073 315 I CB 2.031 40.076 38.000 0.074 0.000 1.251 315 I HN -0.069 nan 8.210 nan 0.000 0.426 316 I N 4.846 125.680 120.570 0.440 0.000 2.441 316 I HA 0.613 4.786 4.170 0.005 0.000 0.295 316 I C 0.055 176.494 176.117 0.536 0.000 0.994 316 I CA -0.534 60.975 61.300 0.347 0.000 1.144 316 I CB 2.016 39.960 38.000 -0.093 0.000 1.314 316 I HN 0.607 nan 8.210 nan 0.000 0.445 317 A N 4.629 127.732 122.820 0.471 0.000 2.317 317 A HA 0.798 5.121 4.320 0.005 0.000 0.327 317 A C -0.276 177.427 177.584 0.200 0.000 1.178 317 A CA -0.395 51.797 52.037 0.257 0.000 0.817 317 A CB 0.957 19.881 19.000 -0.126 0.000 1.189 317 A HN 0.712 nan 8.150 nan 0.000 0.489 318 S N 0.584 116.457 115.700 0.289 0.000 2.568 318 S HA 0.917 5.390 4.470 0.005 0.000 0.293 318 S C -0.488 174.200 174.600 0.146 0.000 1.089 318 S CA -0.123 58.226 58.200 0.247 0.000 0.945 318 S CB 1.892 65.374 63.200 0.471 0.000 1.077 318 S HN 2.122 nan 8.310 nan 0.000 0.485 319 A N 0.575 123.343 122.820 -0.086 0.000 2.515 319 A HA 0.972 5.295 4.320 0.005 0.000 0.298 319 A C -0.492 176.883 177.584 -0.348 0.000 1.059 319 A CA -0.541 51.389 52.037 -0.178 0.000 0.698 319 A CB 1.308 20.241 19.000 -0.112 0.000 1.289 319 A HN 1.828 nan 8.150 nan 0.000 0.404 320 A N 1.030 123.650 122.820 -0.332 0.000 2.435 320 A HA 0.831 5.154 4.320 0.005 0.000 0.296 320 A C -0.203 177.279 177.584 -0.169 0.000 1.147 320 A CA -0.643 51.209 52.037 -0.308 0.000 0.775 320 A CB 0.610 19.401 19.000 -0.348 0.000 1.340 320 A HN 0.883 nan 8.150 nan 0.000 0.427 321 L N -0.569 120.552 121.223 -0.171 0.000 2.598 321 L HA 0.206 4.549 4.340 0.005 0.000 0.202 321 L C 1.880 178.704 176.870 -0.077 0.000 1.190 321 L CA -0.079 54.672 54.840 -0.149 0.000 0.869 321 L CB -0.037 41.883 42.059 -0.231 0.000 1.529 321 L HN 1.025 nan 8.230 nan 0.000 0.520 322 E N 0.342 120.508 120.200 -0.058 0.000 2.160 322 E HA -0.243 4.110 4.350 0.005 0.000 0.195 322 E C 1.679 178.275 176.600 -0.006 0.000 0.991 322 E CA 1.420 57.806 56.400 -0.023 0.000 0.810 322 E CB -0.111 29.582 29.700 -0.012 0.000 0.742 322 E HN 0.500 nan 8.360 nan 0.000 0.466 323 N N -0.646 118.052 118.700 -0.004 0.000 2.512 323 N HA -0.139 4.604 4.740 0.005 0.000 0.183 323 N C 1.007 176.528 175.510 0.020 0.000 1.073 323 N CA 1.074 54.130 53.050 0.010 0.000 0.911 323 N CB 0.183 38.679 38.487 0.015 0.000 0.964 323 N HN 0.219 nan 8.380 nan 0.000 0.447 324 D N -0.008 120.404 120.400 0.020 0.000 3.234 324 D HA 0.042 4.685 4.640 0.005 0.000 0.281 324 D C 0.190 176.517 176.300 0.044 0.000 1.405 324 D CA 0.697 54.726 54.000 0.048 0.000 1.115 324 D CB 0.407 41.255 40.800 0.080 0.000 1.198 324 D HN -0.030 nan 8.370 nan 0.000 0.388 325 K N 0.230 120.646 120.400 0.026 0.000 3.407 325 K HA -0.134 4.189 4.320 0.005 0.000 0.312 325 K C -0.090 176.550 176.600 0.067 0.000 1.302 325 K CA 1.034 57.344 56.287 0.038 0.000 0.931 325 K CB -2.349 30.181 32.500 0.051 0.000 1.257 325 K HN 0.486 nan 8.250 nan 0.000 0.454 326 T N -1.557 113.038 114.554 0.069 0.000 2.950 326 T HA 0.769 5.122 4.350 0.005 0.000 0.288 326 T C 0.076 174.822 174.700 0.077 0.000 1.035 326 T CA -1.038 61.094 62.100 0.053 0.000 1.028 326 T CB 1.954 70.842 68.868 0.033 0.000 1.109 326 T HN 0.163 nan 8.240 nan 0.000 0.514 327 I N 1.208 121.747 120.570 -0.051 0.000 2.404 327 I HA 0.467 4.640 4.170 0.005 0.000 0.293 327 I C 0.108 176.172 176.117 -0.088 0.000 0.992 327 I CA -0.853 60.401 61.300 -0.076 0.000 1.149 327 I CB 1.881 39.676 38.000 -0.341 0.000 1.315 327 I HN 0.530 nan 8.210 nan 0.000 0.446 328 K N 6.384 126.800 120.400 0.027 0.000 2.259 328 K HA 0.690 5.013 4.320 0.005 0.000 0.252 328 K C -1.284 175.210 176.600 -0.176 0.000 0.936 328 K CA -0.695 55.462 56.287 -0.217 0.000 0.810 328 K CB 2.339 34.553 32.500 -0.476 0.000 1.143 328 K HN 0.435 nan 8.250 nan 0.000 0.427 329 L N 2.867 123.932 121.223 -0.264 0.000 2.313 329 L HA 0.508 4.851 4.340 0.005 0.000 0.283 329 L C -1.268 175.505 176.870 -0.162 0.000 1.013 329 L CA -0.775 54.066 54.840 0.001 0.000 0.816 329 L CB 0.736 42.940 42.059 0.242 0.000 1.236 329 L HN 0.518 nan 8.230 nan 0.000 0.419 330 W N 2.940 124.350 121.300 0.183 0.000 2.761 330 W HA 0.670 5.333 4.660 0.004 0.000 0.340 330 W C -0.329 176.386 176.519 0.327 0.000 1.072 330 W CA -0.827 56.639 57.345 0.201 0.000 1.215 330 W CB 1.542 31.114 29.460 0.188 0.000 1.420 330 W HN 0.156 nan 8.180 nan 0.000 0.519 331 K N 1.389 122.056 120.400 0.445 0.000 2.427 331 K HA 0.733 5.056 4.320 0.005 0.000 0.252 331 K C -1.063 175.481 176.600 -0.092 0.000 0.931 331 K CA -0.501 55.908 56.287 0.204 0.000 0.793 331 K CB 2.178 34.738 32.500 0.099 0.000 1.211 331 K HN 0.334 nan 8.250 nan 0.000 0.426 332 S N 1.953 117.391 115.700 -0.436 0.000 2.568 332 S HA 0.372 4.845 4.470 0.005 0.000 0.293 332 S C -0.231 174.205 174.600 -0.273 0.000 1.089 332 S CA -0.678 57.158 58.200 -0.606 0.000 0.945 332 S CB 1.024 63.381 63.200 -1.405 0.000 1.077 332 S HN 0.667 nan 8.310 nan 0.000 0.485 333 D N 0.964 121.257 120.400 -0.179 0.000 2.317 333 D HA 0.102 4.745 4.640 0.005 0.000 0.211 333 D C 0.904 177.182 176.300 -0.038 0.000 0.966 333 D CA 0.819 54.769 54.000 -0.083 0.000 0.876 333 D CB -0.193 40.574 40.800 -0.055 0.000 0.927 333 D HN 0.629 nan 8.370 nan 0.000 0.519 334 C N 0.000 119.285 119.300 -0.025 0.000 2.653 334 C HA 0.000 4.463 4.460 0.005 0.000 0.325 334 C CA 0.000 59.078 59.018 0.100 0.000 1.963 334 C CB 0.000 27.823 27.740 0.138 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568