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 2g72_1_A DATA FIRST_RESID 17 DATA SEQUENCE APGQAAVASA YQRFEPRAYL RNNYAPPRGD LCNPNGVGPW KLRCLAQTFA DATA SEQUENCE TGEVSGRTLI DIGSGPTVYQ LLSACSHFED ITMTDFLEVN RQELGRWLQE DATA SEQUENCE EPGAFNWSMY SQHACLIEGK GECWQDKERQ LRARVKRVLP IDVHQPQPLG DATA SEQUENCE AGSPAPLPAD ALVSAFCLEA VSPDLASFQR ALDHITTLLR PGGHLLLIGA DATA SEQUENCE LEESWYLAGE ARLTVVPVSE EEVREALVRS GYKVRDLRTY IMPAHLQTGV DATA SEQUENCE DDVKGVFFAW AQKV 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.571 177.584 -0.021 0.000 1.274 17 A CA 0.000 52.025 52.037 -0.021 0.000 0.836 17 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 18 P HA 0.001 nan 4.420 nan 0.000 0.214 18 P C 1.730 179.021 177.300 -0.015 0.000 1.162 18 P CA 2.168 65.264 63.100 -0.008 0.000 0.879 18 P CB -0.229 31.469 31.700 -0.003 0.000 0.786 19 G N -0.455 108.326 108.800 -0.031 0.000 2.443 19 G HA2 -0.234 3.726 3.960 0.001 0.000 0.219 19 G HA3 -0.234 3.726 3.960 0.001 0.000 0.219 19 G C 1.435 176.296 174.900 -0.065 0.000 1.131 19 G CA 0.497 45.575 45.100 -0.036 0.000 0.775 19 G HN 0.340 nan 8.290 nan 0.000 0.547 20 Q N 0.230 119.960 119.800 -0.118 0.000 2.062 20 Q HA 0.143 4.483 4.340 0.001 0.000 0.196 20 Q C 2.921 178.898 176.000 -0.038 0.000 0.967 20 Q CA 1.008 56.709 55.803 -0.170 0.000 0.832 20 Q CB -0.225 28.358 28.738 -0.259 0.000 0.899 20 Q HN 0.419 nan 8.270 nan 0.000 0.442 21 A N 1.195 124.013 122.820 -0.003 0.000 2.121 21 A HA 0.000 4.321 4.320 0.001 0.000 0.218 21 A C 2.197 179.814 177.584 0.055 0.000 1.154 21 A CA 1.340 53.403 52.037 0.043 0.000 0.679 21 A CB -0.458 18.567 19.000 0.041 0.000 0.795 21 A HN 0.371 nan 8.150 nan 0.000 0.458 22 A N -0.649 122.194 122.820 0.038 0.000 1.898 22 A HA 0.115 4.435 4.320 0.001 0.000 0.214 22 A C 2.168 179.795 177.584 0.072 0.000 1.183 22 A CA 1.443 53.507 52.037 0.046 0.000 0.622 22 A CB -0.728 18.290 19.000 0.030 0.000 0.824 22 A HN 0.303 nan 8.150 nan 0.000 0.444 23 V N 0.123 120.088 119.914 0.085 0.000 2.295 23 V HA -0.238 3.883 4.120 0.001 0.000 0.246 23 V C 3.075 179.310 176.094 0.235 0.000 1.049 23 V CA 1.894 64.291 62.300 0.162 0.000 1.024 23 V CB -1.265 30.670 31.823 0.187 0.000 0.648 23 V HN 0.588 nan 8.190 nan 0.000 0.447 24 A N -0.666 122.246 122.820 0.152 0.000 1.986 24 A HA -0.288 4.033 4.320 0.001 0.000 0.220 24 A C 2.547 180.293 177.584 0.271 0.000 1.171 24 A CA 2.443 54.600 52.037 0.200 0.000 0.640 24 A CB -0.736 18.370 19.000 0.178 0.000 0.811 24 A HN 0.507 nan 8.150 nan 0.000 0.451 25 S N -0.834 114.972 115.700 0.176 0.000 2.371 25 S HA 0.070 4.541 4.470 0.001 0.000 0.224 25 S C 2.165 176.836 174.600 0.118 0.000 1.029 25 S CA 1.340 59.621 58.200 0.136 0.000 0.978 25 S CB -0.428 62.824 63.200 0.086 0.000 0.833 25 S HN 0.812 nan 8.310 nan 0.000 0.466 26 A N -0.070 122.803 122.820 0.088 0.000 1.898 26 A HA 0.018 4.338 4.320 0.001 0.000 0.216 26 A C 1.836 179.410 177.584 -0.016 0.000 1.181 26 A CA 1.302 53.335 52.037 -0.007 0.000 0.620 26 A CB -1.088 17.856 19.000 -0.092 0.000 0.819 26 A HN 0.681 nan 8.150 nan 0.000 0.442 27 Y N 0.342 120.719 120.300 0.128 0.000 2.574 27 Y HA -0.155 4.395 4.550 0.001 0.000 0.294 27 Y C 2.496 178.518 175.900 0.205 0.000 1.142 27 Y CA 1.200 59.407 58.100 0.178 0.000 1.314 27 Y CB 0.087 38.636 38.460 0.149 0.000 0.991 27 Y HN 0.329 nan 8.280 nan 0.000 0.555 28 Q N -0.016 119.945 119.800 0.268 0.000 2.291 28 Q HA -0.105 4.236 4.340 0.001 0.000 0.205 28 Q C 1.665 177.766 176.000 0.169 0.000 0.970 28 Q CA 1.188 57.113 55.803 0.203 0.000 0.876 28 Q CB -0.136 28.691 28.738 0.148 0.000 0.935 28 Q HN 0.535 nan 8.270 nan 0.000 0.455 29 R N -0.888 119.699 120.500 0.145 0.000 2.312 29 R HA 0.121 4.461 4.340 0.001 0.000 0.205 29 R C 0.246 176.628 176.300 0.137 0.000 0.904 29 R CA -0.438 55.724 56.100 0.104 0.000 1.052 29 R CB 0.065 30.389 30.300 0.041 0.000 1.014 29 R HN 0.035 nan 8.270 nan 0.000 0.503 30 F N 3.331 123.307 119.950 0.043 0.000 2.569 30 F HA -0.099 4.428 4.527 0.001 0.000 0.395 30 F C 0.008 175.864 175.800 0.094 0.000 1.028 30 F CA 0.465 58.504 58.000 0.066 0.000 1.158 30 F CB 0.305 39.406 39.000 0.168 0.000 1.023 30 F HN -0.036 nan 8.300 nan 0.000 0.547 31 E N 8.621 128.660 120.200 -0.268 0.000 2.081 31 E HA 0.133 4.483 4.350 0.001 0.000 0.276 31 E C -1.851 174.611 176.600 -0.231 0.000 0.950 31 E CA -1.715 54.608 56.400 -0.129 0.000 0.776 31 E CB 1.196 30.848 29.700 -0.080 0.000 1.094 31 E HN 0.475 nan 8.360 nan 0.000 0.402 32 P HA -0.221 nan 4.420 nan 0.000 0.215 32 P C 1.160 178.534 177.300 0.123 0.000 1.157 32 P CA 1.074 64.295 63.100 0.201 0.000 0.874 32 P CB 0.305 32.169 31.700 0.274 0.000 0.790 33 R N -0.461 120.091 120.500 0.087 0.000 2.081 33 R HA -0.036 4.304 4.340 0.001 0.000 0.235 33 R C 2.236 178.561 176.300 0.042 0.000 1.131 33 R CA 1.777 57.923 56.100 0.078 0.000 0.960 33 R CB -1.916 28.433 30.300 0.081 0.000 0.856 33 R HN 0.186 nan 8.270 nan 0.000 0.436 34 A N 0.230 123.053 122.820 0.004 0.000 1.898 34 A HA -0.198 4.122 4.320 0.001 0.000 0.216 34 A C 2.119 179.696 177.584 -0.011 0.000 1.181 34 A CA 1.227 53.254 52.037 -0.018 0.000 0.620 34 A CB -0.718 18.250 19.000 -0.053 0.000 0.819 34 A HN 0.391 nan 8.150 nan 0.000 0.442 35 Y N 0.473 120.676 120.300 -0.161 0.000 2.145 35 Y HA -0.146 4.404 4.550 0.001 0.000 0.286 35 Y C 1.952 177.855 175.900 0.005 0.000 1.145 35 Y CA 1.807 59.852 58.100 -0.091 0.000 1.148 35 Y CB -0.367 38.023 38.460 -0.116 0.000 0.981 35 Y HN 0.210 nan 8.280 nan 0.000 0.507 36 L N 0.049 121.253 121.223 -0.033 0.000 2.012 36 L HA -0.257 4.084 4.340 0.001 0.000 0.210 36 L C 2.785 179.576 176.870 -0.132 0.000 1.073 36 L CA 1.996 56.712 54.840 -0.208 0.000 0.748 36 L CB -0.602 41.175 42.059 -0.470 0.000 0.891 36 L HN 0.167 nan 8.230 nan 0.000 0.431 37 R N 0.233 120.709 120.500 -0.039 0.000 2.073 37 R HA -0.170 4.170 4.340 0.001 0.000 0.234 37 R C 2.082 178.336 176.300 -0.076 0.000 1.134 37 R CA 1.837 57.938 56.100 0.000 0.000 0.952 37 R CB -0.134 30.177 30.300 0.019 0.000 0.850 37 R HN 0.377 nan 8.270 nan 0.000 0.433 38 N N 0.425 119.048 118.700 -0.127 0.000 2.244 38 N HA -0.115 4.626 4.740 0.001 0.000 0.183 38 N C 0.825 176.167 175.510 -0.280 0.000 1.016 38 N CA 1.297 54.251 53.050 -0.160 0.000 0.866 38 N CB -0.156 38.255 38.487 -0.126 0.000 0.980 38 N HN 0.409 nan 8.380 nan 0.000 0.430 39 N N -1.045 117.389 118.700 -0.443 0.000 2.516 39 N HA 0.058 4.798 4.740 0.001 0.000 0.197 39 N C 0.644 175.663 175.510 -0.817 0.000 1.064 39 N CA 0.276 52.897 53.050 -0.715 0.000 0.866 39 N CB 0.069 37.899 38.487 -1.095 0.000 1.255 39 N HN 0.260 nan 8.380 nan 0.000 0.447 40 Y N 1.216 121.368 120.300 -0.245 0.000 2.458 40 Y HA 0.469 5.019 4.550 0.001 0.000 0.256 40 Y C 1.084 177.053 175.900 0.116 0.000 1.159 40 Y CA -0.436 57.620 58.100 -0.074 0.000 1.261 40 Y CB 0.416 38.711 38.460 -0.275 0.000 1.119 40 Y HN -0.050 nan 8.280 nan 0.000 0.524 41 A N 1.185 124.070 122.820 0.109 0.000 2.256 41 A HA 0.571 4.892 4.320 0.001 0.000 0.318 41 A C -2.389 175.197 177.584 0.003 0.000 1.103 41 A CA -1.864 50.231 52.037 0.096 0.000 0.860 41 A CB 0.140 19.183 19.000 0.072 0.000 1.182 41 A HN -0.124 nan 8.150 nan 0.000 0.501 42 P HA 0.120 nan 4.420 nan 0.000 0.271 42 P C -1.866 175.412 177.300 -0.038 0.000 1.233 42 P CA -0.766 62.313 63.100 -0.035 0.000 0.789 42 P CB 0.054 31.733 31.700 -0.035 0.000 0.951 43 P HA -0.002 nan 4.420 nan 0.000 0.220 43 P C 1.354 178.629 177.300 -0.041 0.000 1.152 43 P CA 1.224 64.317 63.100 -0.013 0.000 0.812 43 P CB 0.191 31.913 31.700 0.037 0.000 0.792 44 R N -0.089 120.352 120.500 -0.098 0.000 2.127 44 R HA -0.030 4.310 4.340 0.001 0.000 0.238 44 R C 2.400 178.620 176.300 -0.133 0.000 1.134 44 R CA 1.494 57.503 56.100 -0.151 0.000 0.975 44 R CB -0.961 29.187 30.300 -0.253 0.000 0.865 44 R HN 0.252 nan 8.270 nan 0.000 0.447 45 G N 0.486 109.234 108.800 -0.086 0.000 3.088 45 G HA2 -0.125 3.835 3.960 0.001 0.000 0.212 45 G HA3 -0.125 3.835 3.960 0.001 0.000 0.212 45 G C -0.330 174.493 174.900 -0.128 0.000 1.173 45 G CA -0.321 44.767 45.100 -0.019 0.000 0.779 45 G HN 0.120 nan 8.290 nan 0.000 0.540 46 D N 0.795 121.126 120.400 -0.115 0.000 2.344 46 D HA 0.132 4.773 4.640 0.001 0.000 0.253 46 D C 1.411 177.595 176.300 -0.194 0.000 1.255 46 D CA -0.284 53.639 54.000 -0.129 0.000 0.894 46 D CB 0.519 41.278 40.800 -0.068 0.000 1.067 46 D HN 0.075 nan 8.370 nan 0.000 0.492 47 L N 2.986 124.035 121.223 -0.290 0.000 2.591 47 L HA 0.062 4.403 4.340 0.001 0.000 0.228 47 L C 1.924 178.619 176.870 -0.292 0.000 1.133 47 L CA -0.222 54.356 54.840 -0.436 0.000 0.880 47 L CB -0.024 41.634 42.059 -0.669 0.000 1.033 47 L HN 0.489 nan 8.230 nan 0.000 0.450 48 C N -0.163 119.055 119.300 -0.137 0.000 2.467 48 C HA -0.016 4.444 4.460 0.001 0.000 0.279 48 C C 1.499 176.480 174.990 -0.016 0.000 1.347 48 C CA -0.082 58.910 59.018 -0.044 0.000 1.748 48 C CB -1.005 26.714 27.740 -0.035 0.000 1.977 48 C HN 0.531 nan 8.230 nan 0.000 0.501 49 N N 1.311 119.993 118.700 -0.029 0.000 2.401 49 N HA 0.149 4.890 4.740 0.001 0.000 0.255 49 N C -1.697 173.831 175.510 0.030 0.000 1.110 49 N CA -1.632 51.422 53.050 0.006 0.000 0.949 49 N CB 0.963 39.458 38.487 0.013 0.000 1.110 49 N HN 0.114 nan 8.380 nan 0.000 0.490 50 P HA -0.040 nan 4.420 nan 0.000 0.225 50 P C 0.157 177.533 177.300 0.127 0.000 1.148 50 P CA 0.920 64.079 63.100 0.098 0.000 0.779 50 P CB 0.294 32.052 31.700 0.097 0.000 0.780 51 N N -0.688 118.087 118.700 0.125 0.000 2.398 51 N HA 0.047 4.788 4.740 0.001 0.000 0.188 51 N C 1.172 176.825 175.510 0.238 0.000 1.122 51 N CA 0.336 53.494 53.050 0.179 0.000 0.866 51 N CB -0.090 38.481 38.487 0.140 0.000 0.970 51 N HN 0.126 nan 8.380 nan 0.000 0.462 52 G N 0.013 108.907 108.800 0.157 0.000 2.634 52 G HA2 0.158 4.119 3.960 0.001 0.000 0.255 52 G HA3 0.158 4.119 3.960 0.001 0.000 0.255 52 G C 1.118 176.000 174.900 -0.031 0.000 1.205 52 G CA -0.491 44.677 45.100 0.113 0.000 0.884 52 G HN 0.047 nan 8.290 nan 0.000 0.549 53 V N 1.605 121.370 119.914 -0.248 0.000 2.626 53 V HA -0.001 4.119 4.120 0.001 0.000 0.252 53 V C 2.509 178.496 176.094 -0.179 0.000 1.067 53 V CA 2.794 64.725 62.300 -0.615 0.000 1.081 53 V CB -0.730 30.729 31.823 -0.605 0.000 0.686 53 V HN 0.830 nan 8.190 nan 0.000 0.468 54 G N 0.208 108.930 108.800 -0.130 0.000 2.453 54 G HA2 -0.149 3.812 3.960 0.001 0.000 0.215 54 G HA3 -0.149 3.812 3.960 0.001 0.000 0.215 54 G C -0.196 174.658 174.900 -0.076 0.000 1.201 54 G CA 1.084 46.129 45.100 -0.092 0.000 0.784 54 G HN 0.525 nan 8.290 nan 0.000 0.545 55 P HA -0.130 nan 4.420 nan 0.000 0.215 55 P C 1.304 178.648 177.300 0.072 0.000 1.153 55 P CA 1.081 64.157 63.100 -0.040 0.000 0.853 55 P CB -0.099 31.593 31.700 -0.014 0.000 0.788 56 W N 1.573 122.809 121.300 -0.106 0.000 2.335 56 W HA -0.216 4.445 4.660 0.001 0.000 0.311 56 W C 2.343 178.795 176.519 -0.112 0.000 1.213 56 W CA 1.918 59.204 57.345 -0.098 0.000 1.274 56 W CB -0.599 28.741 29.460 -0.199 0.000 1.148 56 W HN -0.244 nan 8.180 nan 0.000 0.498 57 K N 0.299 120.637 120.400 -0.103 0.000 2.025 57 K HA -0.141 4.180 4.320 0.001 0.000 0.207 57 K C 2.117 178.559 176.600 -0.264 0.000 1.049 57 K CA 2.102 58.201 56.287 -0.314 0.000 0.933 57 K CB -0.818 31.715 32.500 0.055 0.000 0.714 57 K HN 0.299 nan 8.250 nan 0.000 0.438 58 L N 0.083 121.273 121.223 -0.056 0.000 2.079 58 L HA -0.152 4.188 4.340 0.001 0.000 0.210 58 L C 2.711 179.532 176.870 -0.082 0.000 1.081 58 L CA 1.440 56.293 54.840 0.021 0.000 0.752 58 L CB -0.356 41.796 42.059 0.155 0.000 0.896 58 L HN 0.233 nan 8.230 nan 0.000 0.433 59 R N -0.860 119.555 120.500 -0.141 0.000 2.092 59 R HA -0.146 4.194 4.340 0.001 0.000 0.231 59 R C 2.489 178.585 176.300 -0.340 0.000 1.119 59 R CA 1.513 57.508 56.100 -0.175 0.000 0.970 59 R CB -0.325 29.898 30.300 -0.129 0.000 0.864 59 R HN 0.368 nan 8.270 nan 0.000 0.440 60 C N 0.294 119.225 119.300 -0.616 0.000 2.436 60 C HA -0.077 4.383 4.460 0.001 0.000 0.277 60 C C 2.505 177.040 174.990 -0.757 0.000 1.241 60 C CA 0.713 59.199 59.018 -0.886 0.000 1.721 60 C CB -0.856 26.016 27.740 -1.447 0.000 2.043 60 C HN 0.503 nan 8.230 nan 0.000 0.472 61 L N 0.707 121.601 121.223 -0.549 0.000 2.046 61 L HA -0.154 4.186 4.340 0.001 0.000 0.208 61 L C 2.825 179.674 176.870 -0.034 0.000 1.077 61 L CA 1.673 56.359 54.840 -0.256 0.000 0.747 61 L CB -0.694 41.330 42.059 -0.059 0.000 0.896 61 L HN 0.370 nan 8.230 nan 0.000 0.432 62 A N -0.474 122.316 122.820 -0.050 0.000 1.873 62 A HA -0.222 4.099 4.320 0.001 0.000 0.215 62 A C 2.211 179.782 177.584 -0.021 0.000 1.186 62 A CA 1.360 53.414 52.037 0.028 0.000 0.616 62 A CB -0.452 18.551 19.000 0.005 0.000 0.823 62 A HN 0.453 nan 8.150 nan 0.000 0.442 63 Q N -0.711 119.023 119.800 -0.110 0.000 2.084 63 Q HA -0.131 4.210 4.340 0.001 0.000 0.202 63 Q C 2.162 178.062 176.000 -0.166 0.000 0.978 63 Q CA 1.925 57.665 55.803 -0.105 0.000 0.844 63 Q CB -0.501 28.171 28.738 -0.109 0.000 0.898 63 Q HN 0.661 nan 8.270 nan 0.000 0.426 64 T N 0.671 115.039 114.554 -0.310 0.000 2.684 64 T HA -0.148 4.202 4.350 0.001 0.000 0.267 64 T C 1.396 175.673 174.700 -0.704 0.000 1.036 64 T CA 1.346 63.090 62.100 -0.593 0.000 1.148 64 T CB -0.351 68.043 68.868 -0.790 0.000 0.863 64 T HN 0.211 nan 8.240 nan 0.000 0.436 65 F N 1.302 121.012 119.950 -0.400 0.000 2.325 65 F HA 0.169 4.696 4.527 0.001 0.000 0.299 65 F C 2.586 178.209 175.800 -0.295 0.000 1.090 65 F CA 0.439 58.153 58.000 -0.477 0.000 1.392 65 F CB -0.421 38.277 39.000 -0.503 0.000 1.053 65 F HN 0.107 nan 8.300 nan 0.000 0.521 66 A N 0.012 122.841 122.820 0.016 0.000 2.125 66 A HA -0.180 4.140 4.320 0.001 0.000 0.219 66 A C 2.199 179.800 177.584 0.028 0.000 1.156 66 A CA 1.853 53.925 52.037 0.058 0.000 0.671 66 A CB -1.352 17.672 19.000 0.040 0.000 0.794 66 A HN 0.425 nan 8.150 nan 0.000 0.459 67 T N -4.144 110.390 114.554 -0.033 0.000 3.035 67 T HA 0.272 4.623 4.350 0.001 0.000 0.268 67 T C 1.677 176.396 174.700 0.032 0.000 1.109 67 T CA 1.269 63.377 62.100 0.012 0.000 1.119 67 T CB -0.410 68.483 68.868 0.041 0.000 0.900 67 T HN 1.648 nan 8.240 nan 0.000 0.503 68 G N 1.167 109.973 108.800 0.009 0.000 2.212 68 G HA2 -0.302 3.658 3.960 0.001 0.000 0.266 68 G HA3 -0.302 3.658 3.960 0.001 0.000 0.266 68 G C 0.887 175.805 174.900 0.030 0.000 0.978 68 G CA 0.468 45.596 45.100 0.048 0.000 0.632 68 G HN 0.529 nan 8.290 nan 0.000 0.537 69 E N -0.343 119.863 120.200 0.010 0.000 2.150 69 E HA 0.035 4.385 4.350 0.001 0.000 0.193 69 E C 1.212 177.762 176.600 -0.082 0.000 0.985 69 E CA 1.094 57.534 56.400 0.067 0.000 0.814 69 E CB 0.035 29.915 29.700 0.300 0.000 0.752 69 E HN 0.435 nan 8.360 nan 0.000 0.466 70 V N 2.574 122.336 119.914 -0.254 0.000 2.304 70 V HA 0.193 4.313 4.120 0.001 0.000 0.269 70 V C -0.001 176.136 176.094 0.072 0.000 1.036 70 V CA -0.288 61.888 62.300 -0.207 0.000 0.840 70 V CB 0.732 32.251 31.823 -0.507 0.000 1.036 70 V HN 0.121 nan 8.190 nan 0.000 0.466 71 S N 2.819 118.593 115.700 0.124 0.000 2.656 71 S HA 1.027 5.497 4.470 0.001 0.000 0.273 71 S C -0.240 174.232 174.600 -0.212 0.000 1.168 71 S CA -0.203 57.877 58.200 -0.201 0.000 0.817 71 S CB 2.315 65.464 63.200 -0.085 0.000 1.146 71 S HN 1.450 nan 8.310 nan 0.000 0.475 72 G N 0.255 108.749 108.800 -0.510 0.000 2.350 72 G HA2 0.308 4.268 3.960 0.001 0.000 0.276 72 G HA3 0.308 4.268 3.960 0.001 0.000 0.276 72 G C -0.353 174.445 174.900 -0.171 0.000 1.313 72 G CA -0.148 44.862 45.100 -0.149 0.000 0.903 72 G HN 0.778 nan 8.290 nan 0.000 0.490 73 R N -0.812 119.747 120.500 0.099 0.000 2.142 73 R HA 0.314 4.654 4.340 0.001 0.000 0.204 73 R C 1.205 177.673 176.300 0.281 0.000 1.059 73 R CA 1.605 57.779 56.100 0.123 0.000 1.055 73 R CB 0.097 30.445 30.300 0.081 0.000 0.976 73 R HN 0.821 nan 8.270 nan 0.000 0.483 74 T N -0.608 114.147 114.554 0.335 0.000 2.885 74 T HA 0.552 4.903 4.350 0.001 0.000 0.285 74 T C -0.864 173.933 174.700 0.161 0.000 1.019 74 T CA -0.857 61.388 62.100 0.241 0.000 1.010 74 T CB 1.935 70.873 68.868 0.116 0.000 1.022 74 T HN 0.032 nan 8.240 nan 0.000 0.466 75 L N 2.389 123.587 121.223 -0.041 0.000 2.445 75 L HA 0.785 5.126 4.340 0.001 0.000 0.262 75 L C -1.856 174.916 176.870 -0.163 0.000 0.974 75 L CA -1.124 53.542 54.840 -0.290 0.000 0.822 75 L CB 1.803 43.421 42.059 -0.735 0.000 1.339 75 L HN 0.874 nan 8.230 nan 0.000 0.409 76 I N 2.918 123.398 120.570 -0.151 0.000 2.465 76 I HA 0.368 4.539 4.170 0.001 0.000 0.291 76 I C -1.191 174.856 176.117 -0.118 0.000 1.014 76 I CA -0.593 60.645 61.300 -0.104 0.000 1.093 76 I CB 1.989 39.950 38.000 -0.064 0.000 1.267 76 I HN 0.622 nan 8.210 nan 0.000 0.431 77 D N 7.232 127.563 120.400 -0.115 0.000 2.373 77 D HA 0.325 4.966 4.640 0.001 0.000 0.227 77 D C -0.553 175.684 176.300 -0.104 0.000 1.091 77 D CA -0.362 53.563 54.000 -0.126 0.000 0.840 77 D CB 0.927 41.636 40.800 -0.152 0.000 1.060 77 D HN 0.137 nan 8.370 nan 0.000 0.502 78 I N 3.609 124.121 120.570 -0.097 0.000 2.337 78 I HA 0.315 4.486 4.170 0.001 0.000 0.291 78 I C 1.426 177.487 176.117 -0.093 0.000 1.046 78 I CA -0.293 60.954 61.300 -0.088 0.000 1.324 78 I CB 0.239 38.188 38.000 -0.085 0.000 1.409 78 I HN 0.785 nan 8.210 nan 0.000 0.494 79 G N 4.629 113.373 108.800 -0.094 0.000 2.324 79 G HA2 -0.257 3.704 3.960 0.001 0.000 0.292 79 G HA3 -0.257 3.704 3.960 0.001 0.000 0.292 79 G C 0.900 175.745 174.900 -0.091 0.000 1.079 79 G CA 0.414 45.452 45.100 -0.103 0.000 1.026 79 G HN 0.609 nan 8.290 nan 0.000 0.506 80 S N -0.363 115.277 115.700 -0.100 0.000 2.400 80 S HA 0.223 4.693 4.470 0.001 0.000 0.232 80 S C 2.507 177.055 174.600 -0.087 0.000 1.025 80 S CA 1.493 59.624 58.200 -0.114 0.000 0.993 80 S CB -0.416 62.710 63.200 -0.122 0.000 0.808 80 S HN 2.430 nan 8.310 nan 0.000 0.478 81 G N 2.074 110.820 108.800 -0.091 0.000 2.582 81 G HA2 -0.269 3.692 3.960 0.001 0.000 0.288 81 G HA3 -0.269 3.692 3.960 0.001 0.000 0.288 81 G C -2.402 172.498 174.900 -0.000 0.000 1.247 81 G CA 0.192 45.243 45.100 -0.083 0.000 0.972 81 G HN 0.373 nan 8.290 nan 0.000 0.557 82 P HA 0.255 nan 4.420 nan 0.000 0.262 82 P C 0.184 177.533 177.300 0.081 0.000 1.651 82 P CA 1.038 64.210 63.100 0.121 0.000 1.119 82 P CB 0.203 32.027 31.700 0.206 0.000 1.552 83 T N -2.867 111.640 114.554 -0.079 0.000 2.912 83 T HA 0.482 4.832 4.350 0.001 0.000 0.288 83 T C 0.708 174.964 174.700 -0.740 0.000 1.030 83 T CA -0.584 61.285 62.100 -0.385 0.000 1.020 83 T CB 1.988 70.635 68.868 -0.368 0.000 1.056 83 T HN -0.151 nan 8.240 nan 0.000 0.480 84 V N -0.466 118.614 119.914 -1.390 0.000 3.451 84 V HA 0.226 4.346 4.120 0.001 0.000 0.288 84 V C 1.735 177.173 176.094 -1.094 0.000 1.502 84 V CA 0.350 61.958 62.300 -1.152 0.000 1.026 84 V CB -1.683 29.361 31.823 -1.298 0.000 0.840 84 V HN 0.944 nan 8.190 nan 0.000 0.437 85 Y N 2.890 122.444 120.300 -1.244 0.000 2.256 85 Y HA -0.194 4.356 4.550 0.001 0.000 0.288 85 Y C 2.398 178.099 175.900 -0.332 0.000 1.155 85 Y CA 1.971 59.667 58.100 -0.673 0.000 1.203 85 Y CB -0.839 37.293 38.460 -0.548 0.000 0.980 85 Y HN 0.437 nan 8.280 nan 0.000 0.530 86 Q N 1.333 120.206 119.800 -1.546 0.000 2.439 86 Q HA -0.095 4.246 4.340 0.001 0.000 0.211 86 Q C 1.254 176.992 176.000 -0.437 0.000 0.978 86 Q CA 1.552 56.803 55.803 -0.919 0.000 0.897 86 Q CB -0.499 27.719 28.738 -0.866 0.000 0.956 86 Q HN 0.746 nan 8.270 nan 0.000 0.483 87 L N -0.089 120.876 121.223 -0.429 0.000 2.766 87 L HA 0.199 4.540 4.340 0.001 0.000 0.242 87 L C 1.926 178.663 176.870 -0.222 0.000 1.136 87 L CA -0.202 54.464 54.840 -0.289 0.000 0.933 87 L CB 0.036 41.931 42.059 -0.273 0.000 1.241 87 L HN 0.037 nan 8.230 nan 0.000 0.522 88 L N -0.451 120.661 121.223 -0.186 0.000 2.042 88 L HA -0.186 4.155 4.340 0.001 0.000 0.210 88 L C 2.433 179.256 176.870 -0.079 0.000 1.076 88 L CA 1.378 56.170 54.840 -0.081 0.000 0.749 88 L CB -0.341 41.722 42.059 0.007 0.000 0.893 88 L HN 0.205 nan 8.230 nan 0.000 0.432 89 S N -0.902 114.728 115.700 -0.116 0.000 2.458 89 S HA 0.090 4.561 4.470 0.001 0.000 0.223 89 S C 2.071 176.383 174.600 -0.481 0.000 1.019 89 S CA 0.682 58.791 58.200 -0.150 0.000 0.937 89 S CB 0.158 63.349 63.200 -0.014 0.000 0.788 89 S HN 0.433 nan 8.310 nan 0.000 0.511 90 A N 1.150 123.535 122.820 -0.726 0.000 1.929 90 A HA -0.129 4.191 4.320 0.001 0.000 0.216 90 A C 2.443 179.834 177.584 -0.322 0.000 1.176 90 A CA 1.460 52.842 52.037 -1.091 0.000 0.628 90 A CB -1.395 17.221 19.000 -0.641 0.000 0.816 90 A HN 0.791 nan 8.150 nan 0.000 0.444 91 C N 0.144 119.337 119.300 -0.177 0.000 2.401 91 C HA -0.062 4.398 4.460 0.001 0.000 0.286 91 C C 2.671 177.645 174.990 -0.026 0.000 1.332 91 C CA 1.121 60.111 59.018 -0.046 0.000 1.795 91 C CB -1.855 25.863 27.740 -0.037 0.000 1.922 91 C HN 0.716 nan 8.230 nan 0.000 0.520 92 S N -1.019 114.627 115.700 -0.089 0.000 2.593 92 S HA 0.081 4.551 4.470 0.001 0.000 0.217 92 S C 0.865 175.255 174.600 -0.350 0.000 0.966 92 S CA 0.566 58.648 58.200 -0.196 0.000 0.914 92 S CB -0.932 62.116 63.200 -0.253 0.000 0.776 92 S HN 0.852 nan 8.310 nan 0.000 0.523 93 H N -0.552 118.453 119.070 -0.108 0.000 2.893 93 H HA 0.478 5.035 4.556 0.001 0.000 0.270 93 H C -1.087 173.912 175.328 -0.548 0.000 1.095 93 H CA -0.196 55.705 56.048 -0.244 0.000 1.186 93 H CB 0.425 30.078 29.762 -0.182 0.000 1.562 93 H HN 0.382 nan 8.280 nan 0.000 0.536 94 F N 0.544 120.510 119.950 0.026 0.000 2.617 94 F HA 0.192 4.720 4.527 0.000 0.000 0.325 94 F C 0.730 176.527 175.800 -0.006 0.000 1.179 94 F CA -1.036 56.978 58.000 0.023 0.000 0.965 94 F CB 1.751 40.768 39.000 0.029 0.000 1.232 94 F HN 0.088 nan 8.300 nan 0.000 0.461 95 E N 0.211 120.479 120.200 0.114 0.000 2.208 95 E HA -0.105 4.245 4.350 0.001 0.000 0.193 95 E C -0.098 176.549 176.600 0.077 0.000 0.988 95 E CA 0.726 57.166 56.400 0.066 0.000 0.828 95 E CB 0.562 30.279 29.700 0.028 0.000 0.763 95 E HN 0.431 nan 8.360 nan 0.000 0.478 96 D N 0.891 121.357 120.400 0.110 0.000 2.440 96 D HA 0.303 4.944 4.640 0.001 0.000 0.239 96 D C -1.051 175.295 176.300 0.075 0.000 1.084 96 D CA -0.452 53.594 54.000 0.077 0.000 0.843 96 D CB 0.931 41.772 40.800 0.067 0.000 1.097 96 D HN 0.008 nan 8.370 nan 0.000 0.531 97 I N 2.285 122.878 120.570 0.038 0.000 2.474 97 I HA 0.218 4.388 4.170 0.001 0.000 0.294 97 I C -0.035 176.073 176.117 -0.016 0.000 1.005 97 I CA -0.543 60.755 61.300 -0.003 0.000 1.113 97 I CB 2.359 40.349 38.000 -0.016 0.000 1.289 97 I HN 0.154 nan 8.210 nan 0.000 0.436 98 T N 6.929 121.460 114.554 -0.038 0.000 2.792 98 T HA 0.562 4.912 4.350 0.001 0.000 0.280 98 T C -0.218 174.450 174.700 -0.054 0.000 0.990 98 T CA -0.535 61.544 62.100 -0.035 0.000 0.960 98 T CB 1.131 69.981 68.868 -0.029 0.000 0.939 98 T HN 0.367 nan 8.240 nan 0.000 0.439 99 M N 2.855 122.428 119.600 -0.046 0.000 2.478 99 M HA 0.606 5.086 4.480 0.001 0.000 0.327 99 M C 0.218 176.487 176.300 -0.051 0.000 1.187 99 M CA -0.695 54.568 55.300 -0.062 0.000 1.022 99 M CB 2.038 34.604 32.600 -0.056 0.000 1.629 99 M HN 0.775 nan 8.290 nan 0.000 0.461 100 T N -1.502 113.015 114.554 -0.062 0.000 2.868 100 T HA 0.751 5.102 4.350 0.001 0.000 0.306 100 T C -1.662 173.002 174.700 -0.059 0.000 1.224 100 T CA -0.849 61.220 62.100 -0.052 0.000 1.012 100 T CB 2.527 71.366 68.868 -0.048 0.000 1.221 100 T HN 0.719 nan 8.240 nan 0.000 0.499 101 D N -0.766 119.605 120.400 -0.048 0.000 2.706 101 D HA 0.358 4.998 4.640 0.001 0.000 0.227 101 D C -0.222 176.066 176.300 -0.020 0.000 1.233 101 D CA -0.648 53.322 54.000 -0.051 0.000 0.768 101 D CB 1.386 42.140 40.800 -0.076 0.000 1.490 101 D HN 0.414 nan 8.370 nan 0.000 0.458 102 F N 2.131 121.972 119.950 -0.181 0.000 2.234 102 F HA 0.281 4.808 4.527 0.001 0.000 0.299 102 F C 0.073 175.801 175.800 -0.120 0.000 1.087 102 F CA 0.953 58.857 58.000 -0.161 0.000 1.340 102 F CB 0.178 39.037 39.000 -0.234 0.000 1.031 102 F HN 0.283 nan 8.300 nan 0.000 0.500 103 L N 0.769 121.917 121.223 -0.126 0.000 2.334 103 L HA 0.165 4.506 4.340 0.001 0.000 0.277 103 L C 1.531 178.339 176.870 -0.105 0.000 1.075 103 L CA -0.273 54.480 54.840 -0.146 0.000 0.804 103 L CB 1.219 43.254 42.059 -0.039 0.000 1.174 103 L HN 0.035 nan 8.230 nan 0.000 0.438 104 E N 1.460 121.603 120.200 -0.095 0.000 2.072 104 E HA -0.152 4.199 4.350 0.001 0.000 0.190 104 E C 1.856 178.461 176.600 0.007 0.000 0.982 104 E CA 1.346 57.716 56.400 -0.049 0.000 0.803 104 E CB 0.285 29.957 29.700 -0.046 0.000 0.755 104 E HN 0.687 nan 8.360 nan 0.000 0.453 105 V N 0.320 120.258 119.914 0.040 0.000 2.392 105 V HA -0.247 3.873 4.120 0.001 0.000 0.249 105 V C 1.837 177.995 176.094 0.106 0.000 1.059 105 V CA 1.905 64.258 62.300 0.088 0.000 1.051 105 V CB -0.713 31.192 31.823 0.137 0.000 0.658 105 V HN 0.152 nan 8.190 nan 0.000 0.455 106 N N 0.908 119.658 118.700 0.085 0.000 2.171 106 N HA -0.056 4.685 4.740 0.001 0.000 0.184 106 N C 2.033 177.580 175.510 0.061 0.000 1.021 106 N CA 1.739 54.839 53.050 0.084 0.000 0.854 106 N CB -0.411 38.081 38.487 0.008 0.000 0.994 106 N HN 0.556 nan 8.380 nan 0.000 0.426 107 R N 0.966 121.482 120.500 0.027 0.000 2.120 107 R HA -0.069 4.272 4.340 0.001 0.000 0.234 107 R C 2.019 178.352 176.300 0.054 0.000 1.123 107 R CA 1.009 57.124 56.100 0.026 0.000 0.975 107 R CB -0.144 30.155 30.300 -0.002 0.000 0.866 107 R HN 0.473 nan 8.270 nan 0.000 0.446 108 Q N 0.098 119.936 119.800 0.062 0.000 2.083 108 Q HA -0.163 4.177 4.340 0.001 0.000 0.198 108 Q C 1.919 177.986 176.000 0.111 0.000 0.969 108 Q CA 1.052 56.901 55.803 0.076 0.000 0.838 108 Q CB -0.002 28.777 28.738 0.069 0.000 0.900 108 Q HN 0.177 nan 8.270 nan 0.000 0.436 109 E N 1.379 121.657 120.200 0.130 0.000 2.077 109 E HA -0.149 4.201 4.350 0.001 0.000 0.193 109 E C 1.815 178.542 176.600 0.213 0.000 0.989 109 E CA 1.008 57.512 56.400 0.173 0.000 0.800 109 E CB -0.232 29.576 29.700 0.181 0.000 0.746 109 E HN 0.266 nan 8.360 nan 0.000 0.452 110 L N -0.546 120.782 121.223 0.175 0.000 2.046 110 L HA -0.101 4.239 4.340 0.001 0.000 0.208 110 L C 2.451 179.463 176.870 0.236 0.000 1.077 110 L CA 1.302 56.260 54.840 0.197 0.000 0.747 110 L CB -0.814 41.310 42.059 0.107 0.000 0.896 110 L HN 0.351 nan 8.230 nan 0.000 0.432 111 G N -0.506 108.390 108.800 0.160 0.000 2.442 111 G HA2 -0.257 3.703 3.960 0.001 0.000 0.219 111 G HA3 -0.257 3.703 3.960 0.001 0.000 0.219 111 G C 1.726 176.714 174.900 0.146 0.000 1.141 111 G CA 0.412 45.590 45.100 0.131 0.000 0.763 111 G HN 0.271 nan 8.290 nan 0.000 0.554 112 R N -1.373 119.231 120.500 0.174 0.000 2.120 112 R HA -0.108 4.232 4.340 0.001 0.000 0.234 112 R C 2.194 178.623 176.300 0.216 0.000 1.123 112 R CA 1.351 57.553 56.100 0.171 0.000 0.975 112 R CB -0.266 30.143 30.300 0.182 0.000 0.866 112 R HN 0.601 nan 8.270 nan 0.000 0.446 113 W N 0.461 121.848 121.300 0.144 0.000 2.525 113 W HA 0.058 4.718 4.660 0.001 0.000 0.288 113 W C 1.460 178.057 176.519 0.130 0.000 1.200 113 W CA 0.507 57.960 57.345 0.180 0.000 1.349 113 W CB -0.119 29.512 29.460 0.286 0.000 1.102 113 W HN -0.101 nan 8.180 nan 0.000 0.558 114 L N 0.598 121.967 121.223 0.242 0.000 2.046 114 L HA -0.242 4.099 4.340 0.001 0.000 0.208 114 L C 2.254 179.056 176.870 -0.113 0.000 1.077 114 L CA 1.189 56.056 54.840 0.045 0.000 0.747 114 L CB -0.748 41.407 42.059 0.160 0.000 0.896 114 L HN -0.012 nan 8.230 nan 0.000 0.432 115 Q N 0.025 119.799 119.800 -0.044 0.000 2.403 115 Q HA -0.000 4.340 4.340 0.001 0.000 0.203 115 Q C -0.052 175.897 176.000 -0.085 0.000 0.932 115 Q CA 0.104 55.874 55.803 -0.054 0.000 0.945 115 Q CB 0.267 29.002 28.738 -0.005 0.000 1.045 115 Q HN 0.453 nan 8.270 nan 0.000 0.511 116 E N 0.785 120.895 120.200 -0.150 0.000 2.360 116 E HA -0.215 4.136 4.350 0.001 0.000 0.238 116 E C -0.652 175.922 176.600 -0.044 0.000 1.186 116 E CA 0.416 56.730 56.400 -0.144 0.000 0.719 116 E CB -1.118 28.489 29.700 -0.155 0.000 1.236 116 E HN 0.483 nan 8.360 nan 0.000 0.386 117 E N 0.174 120.375 120.200 0.002 0.000 2.351 117 E HA 0.249 4.599 4.350 0.001 0.000 0.255 117 E C -2.246 174.381 176.600 0.046 0.000 1.188 117 E CA -1.725 54.692 56.400 0.028 0.000 0.940 117 E CB 0.483 30.211 29.700 0.046 0.000 1.094 117 E HN -0.044 nan 8.360 nan 0.000 0.474 118 P HA 0.102 nan 4.420 nan 0.000 0.275 118 P C 0.090 177.431 177.300 0.069 0.000 1.227 118 P CA 0.473 63.602 63.100 0.049 0.000 0.781 118 P CB 0.705 32.428 31.700 0.037 0.000 0.906 119 G N 1.213 110.056 108.800 0.072 0.000 2.179 119 G HA2 -0.184 3.776 3.960 0.001 0.000 0.260 119 G HA3 -0.184 3.776 3.960 0.001 0.000 0.260 119 G C 0.490 175.472 174.900 0.136 0.000 0.977 119 G CA 0.004 45.157 45.100 0.088 0.000 0.641 119 G HN 0.845 nan 8.290 nan 0.000 0.533 120 A N -0.269 122.649 122.820 0.164 0.000 2.466 120 A HA 0.568 4.888 4.320 0.001 0.000 0.238 120 A C 0.267 178.025 177.584 0.290 0.000 1.074 120 A CA 0.116 52.319 52.037 0.277 0.000 0.774 120 A CB 0.251 19.438 19.000 0.311 0.000 1.015 120 A HN 1.329 nan 8.150 nan 0.000 0.498 121 F N 1.758 121.815 119.950 0.178 0.000 2.506 121 F HA 0.238 4.765 4.527 0.000 0.000 0.351 121 F C 0.727 176.503 175.800 -0.040 0.000 1.136 121 F CA -0.071 57.895 58.000 -0.056 0.000 1.298 121 F CB 0.533 39.365 39.000 -0.280 0.000 1.145 121 F HN 0.629 nan 8.300 nan 0.000 0.593 122 N N 5.260 123.498 118.700 -0.770 0.000 2.469 122 N HA 0.044 4.785 4.740 0.001 0.000 0.239 122 N C -0.471 174.744 175.510 -0.492 0.000 1.053 122 N CA -0.274 52.535 53.050 -0.401 0.000 0.937 122 N CB -0.021 38.248 38.487 -0.364 0.000 1.163 122 N HN 0.697 nan 8.380 nan 0.000 0.509 123 W N 1.828 123.204 121.300 0.126 0.000 3.290 123 W HA 0.065 4.725 4.660 0.000 0.000 0.287 123 W C 2.189 178.817 176.519 0.181 0.000 1.288 123 W CA -0.069 57.367 57.345 0.151 0.000 1.725 123 W CB 0.108 29.513 29.460 -0.092 0.000 1.103 123 W HN 0.650 nan 8.180 nan 0.000 0.670 124 S N 0.502 116.324 115.700 0.202 0.000 2.392 124 S HA -0.313 4.158 4.470 0.001 0.000 0.232 124 S C 1.852 176.316 174.600 -0.227 0.000 1.041 124 S CA 1.468 59.562 58.200 -0.176 0.000 1.026 124 S CB -0.430 62.376 63.200 -0.658 0.000 0.845 124 S HN 0.120 nan 8.310 nan 0.000 0.465 125 M N 0.128 119.671 119.600 -0.094 0.000 2.159 125 M HA -0.013 4.468 4.480 0.001 0.000 0.263 125 M C 2.088 178.384 176.300 -0.008 0.000 1.063 125 M CA 1.412 56.642 55.300 -0.117 0.000 1.110 125 M CB -1.549 30.954 32.600 -0.161 0.000 1.374 125 M HN 0.395 nan 8.290 nan 0.000 0.411 126 Y N 0.590 120.976 120.300 0.143 0.000 2.200 126 Y HA -0.107 4.444 4.550 0.001 0.000 0.290 126 Y C 2.819 178.840 175.900 0.203 0.000 1.137 126 Y CA 1.507 59.743 58.100 0.226 0.000 1.163 126 Y CB -0.971 37.719 38.460 0.383 0.000 0.988 126 Y HN 0.239 nan 8.280 nan 0.000 0.518 127 S N -0.207 115.710 115.700 0.360 0.000 2.359 127 S HA -0.295 4.176 4.470 0.001 0.000 0.224 127 S C 2.005 176.764 174.600 0.266 0.000 1.035 127 S CA 1.625 60.017 58.200 0.319 0.000 1.018 127 S CB -0.449 63.011 63.200 0.434 0.000 0.876 127 S HN 0.452 nan 8.310 nan 0.000 0.448 128 Q N 1.214 121.106 119.800 0.154 0.000 2.084 128 Q HA -0.174 4.166 4.340 0.001 0.000 0.202 128 Q C 1.788 177.856 176.000 0.113 0.000 0.978 128 Q CA 1.940 57.814 55.803 0.119 0.000 0.844 128 Q CB -0.625 28.059 28.738 -0.090 0.000 0.898 128 Q HN 0.698 nan 8.270 nan 0.000 0.426 129 H N -0.641 118.447 119.070 0.030 0.000 2.389 129 H HA 0.133 4.690 4.556 0.000 0.000 0.299 129 H C 1.689 177.048 175.328 0.051 0.000 1.081 129 H CA 1.684 57.742 56.048 0.016 0.000 1.345 129 H CB -0.176 29.564 29.762 -0.037 0.000 1.393 129 H HN 0.402 nan 8.280 nan 0.000 0.520 130 A N -0.492 122.427 122.820 0.165 0.000 1.902 130 A HA -0.187 4.134 4.320 0.001 0.000 0.217 130 A C 2.636 180.255 177.584 0.059 0.000 1.181 130 A CA 1.495 53.601 52.037 0.114 0.000 0.623 130 A CB -1.152 17.932 19.000 0.140 0.000 0.818 130 A HN 0.613 nan 8.150 nan 0.000 0.443 131 C N -1.340 118.010 119.300 0.084 0.000 2.429 131 C HA -0.051 4.410 4.460 0.001 0.000 0.277 131 C C 2.543 177.540 174.990 0.012 0.000 1.262 131 C CA 1.078 60.137 59.018 0.068 0.000 1.733 131 C CB -1.408 26.409 27.740 0.128 0.000 2.010 131 C HN 0.697 nan 8.230 nan 0.000 0.483 132 L N 1.063 122.263 121.223 -0.038 0.000 2.012 132 L HA -0.101 4.240 4.340 0.001 0.000 0.210 132 L C 2.212 179.009 176.870 -0.120 0.000 1.073 132 L CA 1.958 56.735 54.840 -0.106 0.000 0.748 132 L CB -0.670 41.251 42.059 -0.229 0.000 0.891 132 L HN 0.327 nan 8.230 nan 0.000 0.431 133 I N -0.596 119.882 120.570 -0.153 0.000 2.179 133 I HA -0.281 3.889 4.170 0.001 0.000 0.242 133 I C 2.419 178.515 176.117 -0.035 0.000 1.088 133 I CA 1.523 62.766 61.300 -0.096 0.000 1.357 133 I CB -0.411 37.550 38.000 -0.066 0.000 1.051 133 I HN 0.354 nan 8.210 nan 0.000 0.409 134 E N 0.625 120.818 120.200 -0.011 0.000 2.110 134 E HA -0.154 4.196 4.350 0.001 0.000 0.193 134 E C 1.520 178.123 176.600 0.006 0.000 0.988 134 E CA 0.867 57.273 56.400 0.010 0.000 0.804 134 E CB -0.198 29.517 29.700 0.025 0.000 0.745 134 E HN 0.637 nan 8.360 nan 0.000 0.458 135 G N 1.203 110.001 108.800 -0.002 0.000 2.179 135 G HA2 -0.349 3.612 3.960 0.001 0.000 0.257 135 G HA3 -0.349 3.612 3.960 0.001 0.000 0.257 135 G C 0.581 175.484 174.900 0.004 0.000 1.010 135 G CA 0.846 45.946 45.100 -0.001 0.000 0.736 135 G HN 0.255 nan 8.290 nan 0.000 0.513 136 K N -0.197 120.206 120.400 0.006 0.000 2.404 136 K HA 0.400 4.721 4.320 0.001 0.000 0.194 136 K C 1.869 178.470 176.600 0.002 0.000 1.023 136 K CA 0.408 56.697 56.287 0.002 0.000 1.094 136 K CB 0.250 32.749 32.500 -0.002 0.000 0.841 136 K HN 1.265 nan 8.250 nan 0.000 0.523 137 G N 2.456 111.260 108.800 0.007 0.000 2.143 137 G HA2 -0.324 3.636 3.960 0.001 0.000 0.248 137 G HA3 -0.324 3.636 3.960 0.001 0.000 0.248 137 G C -0.271 174.635 174.900 0.010 0.000 0.991 137 G CA 0.198 45.303 45.100 0.009 0.000 0.689 137 G HN 0.466 nan 8.290 nan 0.000 0.522 138 E N 0.355 120.564 120.200 0.016 0.000 2.313 138 E HA 0.441 4.791 4.350 0.001 0.000 0.276 138 E C 1.378 178.000 176.600 0.037 0.000 1.031 138 E CA -0.366 56.043 56.400 0.015 0.000 0.857 138 E CB 0.409 30.119 29.700 0.017 0.000 1.040 138 E HN 0.680 nan 8.360 nan 0.000 0.408 139 C N 5.492 124.793 119.300 0.002 0.000 2.604 139 C HA 0.272 4.732 4.460 0.001 0.000 0.396 139 C C 1.841 176.840 174.990 0.016 0.000 1.282 139 C CA -0.731 58.277 59.018 -0.017 0.000 2.292 139 C CB -0.346 27.315 27.740 -0.132 0.000 2.633 139 C HN 1.069 nan 8.230 nan 0.000 0.620 140 W N 1.591 122.922 121.300 0.053 0.000 2.392 140 W HA -0.053 4.607 4.660 0.001 0.000 0.279 140 W C 1.397 177.971 176.519 0.092 0.000 1.225 140 W CA 1.144 58.539 57.345 0.083 0.000 1.233 140 W CB -1.100 28.424 29.460 0.107 0.000 1.122 140 W HN 0.782 nan 8.180 nan 0.000 0.561 141 Q N 1.275 120.732 119.800 -0.572 0.000 2.119 141 Q HA -0.150 4.190 4.340 0.001 0.000 0.201 141 Q C 1.733 177.640 176.000 -0.154 0.000 0.972 141 Q CA 2.241 57.752 55.803 -0.488 0.000 0.847 141 Q CB -0.521 27.796 28.738 -0.703 0.000 0.903 141 Q HN 0.119 nan 8.270 nan 0.000 0.433 142 D N 0.056 120.381 120.400 -0.125 0.000 2.178 142 D HA -0.142 4.498 4.640 0.001 0.000 0.202 142 D C 1.650 177.956 176.300 0.010 0.000 0.974 142 D CA 1.037 55.003 54.000 -0.057 0.000 0.841 142 D CB -0.057 40.709 40.800 -0.057 0.000 0.953 142 D HN 0.091 nan 8.370 nan 0.000 0.478 143 K N 1.376 121.816 120.400 0.067 0.000 2.002 143 K HA -0.112 4.208 4.320 0.001 0.000 0.209 143 K C 1.761 178.457 176.600 0.160 0.000 1.048 143 K CA 1.304 57.658 56.287 0.113 0.000 0.930 143 K CB -0.105 32.497 32.500 0.170 0.000 0.714 143 K HN 0.051 nan 8.250 nan 0.000 0.438 144 E N -0.040 120.306 120.200 0.243 0.000 2.153 144 E HA -0.175 4.175 4.350 0.001 0.000 0.194 144 E C 2.259 178.945 176.600 0.144 0.000 0.988 144 E CA 0.782 57.378 56.400 0.326 0.000 0.811 144 E CB -0.083 29.879 29.700 0.438 0.000 0.746 144 E HN 0.268 nan 8.360 nan 0.000 0.466 145 R N 0.963 121.494 120.500 0.053 0.000 2.070 145 R HA -0.200 4.140 4.340 0.001 0.000 0.233 145 R C 2.485 178.790 176.300 0.009 0.000 1.137 145 R CA 1.818 57.912 56.100 -0.010 0.000 0.945 145 R CB -0.131 30.146 30.300 -0.038 0.000 0.845 145 R HN 0.156 nan 8.270 nan 0.000 0.430 146 Q N 0.315 120.129 119.800 0.023 0.000 2.124 146 Q HA -0.188 4.153 4.340 0.001 0.000 0.202 146 Q C 2.063 178.088 176.000 0.041 0.000 0.977 146 Q CA 1.427 57.240 55.803 0.018 0.000 0.850 146 Q CB -0.076 28.665 28.738 0.005 0.000 0.901 146 Q HN 0.265 nan 8.270 nan 0.000 0.429 147 L N 0.799 122.074 121.223 0.088 0.000 2.027 147 L HA -0.126 4.215 4.340 0.001 0.000 0.206 147 L C 2.209 179.154 176.870 0.124 0.000 1.074 147 L CA 1.772 56.681 54.840 0.115 0.000 0.745 147 L CB -0.412 41.767 42.059 0.200 0.000 0.898 147 L HN 0.113 nan 8.230 nan 0.000 0.433 148 R N -0.569 120.001 120.500 0.118 0.000 2.105 148 R HA -0.133 4.207 4.340 0.001 0.000 0.239 148 R C 2.206 178.519 176.300 0.022 0.000 1.135 148 R CA 1.272 57.400 56.100 0.046 0.000 0.967 148 R CB -0.588 29.658 30.300 -0.090 0.000 0.861 148 R HN 0.561 nan 8.270 nan 0.000 0.442 149 A N 1.152 123.980 122.820 0.014 0.000 1.873 149 A HA -0.125 4.195 4.320 0.001 0.000 0.215 149 A C 2.005 179.598 177.584 0.015 0.000 1.186 149 A CA 1.028 53.068 52.037 0.005 0.000 0.616 149 A CB -0.263 18.735 19.000 -0.004 0.000 0.823 149 A HN 0.202 nan 8.150 nan 0.000 0.442 150 R N -0.546 119.968 120.500 0.024 0.000 2.235 150 R HA 0.047 4.387 4.340 0.001 0.000 0.213 150 R C -0.153 176.165 176.300 0.030 0.000 1.059 150 R CA 0.370 56.487 56.100 0.029 0.000 0.997 150 R CB -0.275 30.046 30.300 0.035 0.000 0.884 150 R HN 0.289 nan 8.270 nan 0.000 0.462 151 V N 3.295 123.229 119.914 0.034 0.000 2.364 151 V HA 0.000 4.121 4.120 0.001 0.000 0.252 151 V C 0.943 177.051 176.094 0.024 0.000 1.075 151 V CA 0.335 62.652 62.300 0.029 0.000 1.033 151 V CB 0.830 32.683 31.823 0.050 0.000 1.116 151 V HN 0.124 nan 8.190 nan 0.000 0.488 152 K N 4.411 124.821 120.400 0.017 0.000 2.155 152 K HA 0.036 4.357 4.320 0.001 0.000 0.203 152 K C 0.854 177.461 176.600 0.011 0.000 1.052 152 K CA 0.916 57.212 56.287 0.014 0.000 0.948 152 K CB 0.053 32.562 32.500 0.014 0.000 0.728 152 K HN 0.782 nan 8.250 nan 0.000 0.448 153 R N -1.535 118.970 120.500 0.008 0.000 2.692 153 R HA 0.469 4.810 4.340 0.001 0.000 0.269 153 R C -1.382 174.918 176.300 0.001 0.000 1.030 153 R CA -0.777 55.326 56.100 0.005 0.000 0.882 153 R CB 1.247 31.547 30.300 0.001 0.000 1.250 153 R HN -0.241 nan 8.270 nan 0.000 0.465 154 V N 3.032 122.947 119.914 0.001 0.000 2.340 154 V HA 0.361 4.482 4.120 0.001 0.000 0.277 154 V C -0.342 175.745 176.094 -0.012 0.000 1.017 154 V CA -0.609 61.688 62.300 -0.004 0.000 0.820 154 V CB 1.040 32.868 31.823 0.009 0.000 1.028 154 V HN 0.511 nan 8.190 nan 0.000 0.436 155 L N 6.608 127.819 121.223 -0.020 0.000 2.344 155 L HA 0.655 4.995 4.340 0.001 0.000 0.272 155 L C -2.158 174.694 176.870 -0.030 0.000 1.035 155 L CA -2.024 52.802 54.840 -0.023 0.000 0.807 155 L CB 2.003 44.050 42.059 -0.020 0.000 1.237 155 L HN 0.319 nan 8.230 nan 0.000 0.442 156 P HA 0.338 nan 4.420 nan 0.000 0.274 156 P C -0.896 176.395 177.300 -0.015 0.000 1.246 156 P CA -0.140 62.932 63.100 -0.046 0.000 0.795 156 P CB 2.081 33.739 31.700 -0.070 0.000 1.006 157 I N -0.452 120.131 120.570 0.022 0.000 2.897 157 I HA 0.347 4.517 4.170 0.001 0.000 0.299 157 I C -2.153 174.046 176.117 0.136 0.000 1.527 157 I CA -0.569 60.757 61.300 0.043 0.000 0.979 157 I CB 2.644 40.643 38.000 -0.002 0.000 1.360 157 I HN 0.193 nan 8.210 nan 0.000 0.495 158 D N 4.629 125.078 120.400 0.080 0.000 2.375 158 D HA 0.207 4.848 4.640 0.001 0.000 0.241 158 D C 0.607 176.876 176.300 -0.051 0.000 1.361 158 D CA -0.280 53.749 54.000 0.047 0.000 0.995 158 D CB 1.899 42.791 40.800 0.155 0.000 1.312 158 D HN 0.401 nan 8.370 nan 0.000 0.576 159 V N 2.210 122.007 119.914 -0.196 0.000 3.026 159 V HA -0.122 3.998 4.120 0.001 0.000 0.265 159 V C 1.397 177.467 176.094 -0.040 0.000 1.121 159 V CA 1.212 63.409 62.300 -0.170 0.000 1.142 159 V CB -0.756 30.890 31.823 -0.296 0.000 0.730 159 V HN 0.499 nan 8.190 nan 0.000 0.503 160 H N -0.270 118.847 119.070 0.079 0.000 2.535 160 H HA 0.252 4.808 4.556 0.001 0.000 0.273 160 H C 0.885 176.363 175.328 0.249 0.000 0.983 160 H CA 0.452 56.593 56.048 0.155 0.000 1.238 160 H CB 0.090 29.865 29.762 0.022 0.000 1.412 160 H HN 0.529 nan 8.280 nan 0.000 0.562 161 Q N 0.682 120.598 119.800 0.192 0.000 2.259 161 Q HA 0.124 4.464 4.340 0.001 0.000 0.246 161 Q C -1.612 174.200 176.000 -0.313 0.000 0.920 161 Q CA -2.057 53.742 55.803 -0.006 0.000 0.895 161 Q CB 0.878 29.620 28.738 0.006 0.000 1.220 161 Q HN 0.092 nan 8.270 nan 0.000 0.439 162 P HA -0.149 nan 4.420 nan 0.000 0.218 162 P C -0.310 176.801 177.300 -0.315 0.000 1.148 162 P CA 1.475 64.192 63.100 -0.639 0.000 0.822 162 P CB 0.385 31.892 31.700 -0.320 0.000 0.784 163 Q N -1.291 118.404 119.800 -0.174 0.000 2.571 163 Q HA 0.195 4.535 4.340 0.001 0.000 0.243 163 Q C -1.997 173.970 176.000 -0.055 0.000 1.055 163 Q CA -1.851 53.900 55.803 -0.088 0.000 0.815 163 Q CB 1.005 29.707 28.738 -0.060 0.000 1.151 163 Q HN 0.110 nan 8.270 nan 0.000 0.519 164 P HA -0.225 nan 4.420 nan 0.000 0.216 164 P C 0.730 178.027 177.300 -0.005 0.000 1.154 164 P CA 1.370 64.464 63.100 -0.010 0.000 0.865 164 P CB 0.312 32.009 31.700 -0.005 0.000 0.789 165 L N -3.176 118.039 121.223 -0.012 0.000 2.558 165 L HA 0.215 4.555 4.340 0.001 0.000 0.225 165 L C 1.370 178.235 176.870 -0.009 0.000 1.128 165 L CA 0.346 55.180 54.840 -0.010 0.000 0.868 165 L CB -0.835 41.216 42.059 -0.013 0.000 1.006 165 L HN 0.161 nan 8.230 nan 0.000 0.454 166 G N 0.191 108.984 108.800 -0.011 0.000 2.482 166 G HA2 -0.091 3.869 3.960 0.001 0.000 0.214 166 G HA3 -0.091 3.869 3.960 0.001 0.000 0.214 166 G C -0.604 174.288 174.900 -0.014 0.000 1.271 166 G CA -0.360 44.734 45.100 -0.010 0.000 0.944 166 G HN 0.330 nan 8.290 nan 0.000 0.568 167 A N -0.481 122.332 122.820 -0.011 0.000 2.273 167 A HA 0.818 5.139 4.320 0.001 0.000 0.315 167 A C 1.402 178.980 177.584 -0.009 0.000 1.256 167 A CA 1.351 53.381 52.037 -0.011 0.000 0.851 167 A CB 0.474 19.467 19.000 -0.010 0.000 1.172 167 A HN 2.914 nan 8.150 nan 0.000 0.508 168 G N 2.043 110.837 108.800 -0.009 0.000 2.157 168 G HA2 -0.158 3.802 3.960 0.001 0.000 0.248 168 G HA3 -0.158 3.802 3.960 0.001 0.000 0.248 168 G C 0.623 175.519 174.900 -0.006 0.000 0.979 168 G CA 0.645 45.741 45.100 -0.007 0.000 0.650 168 G HN 2.232 nan 8.290 nan 0.000 0.529 169 S N 0.016 115.711 115.700 -0.007 0.000 2.553 169 S HA 0.248 4.718 4.470 0.001 0.000 0.293 169 S C -0.575 174.022 174.600 -0.005 0.000 1.296 169 S CA 0.346 58.541 58.200 -0.007 0.000 1.046 169 S CB 1.089 64.284 63.200 -0.009 0.000 0.810 169 S HN 0.121 nan 8.310 nan 0.000 0.505 170 P HA 0.137 nan 4.420 nan 0.000 0.226 170 P C 0.312 177.611 177.300 -0.000 0.000 1.153 170 P CA 1.111 64.210 63.100 -0.002 0.000 0.777 170 P CB -0.194 31.505 31.700 -0.002 0.000 0.794 171 A N 1.045 123.864 122.820 -0.003 0.000 2.488 171 A HA 0.281 4.601 4.320 0.001 0.000 0.249 171 A C -2.113 175.473 177.584 0.003 0.000 1.083 171 A CA -0.990 51.047 52.037 -0.001 0.000 0.768 171 A CB -0.836 18.160 19.000 -0.007 0.000 1.017 171 A HN 0.035 nan 8.150 nan 0.000 0.496 172 P HA 0.269 nan 4.420 nan 0.000 0.269 172 P C -0.901 176.409 177.300 0.016 0.000 1.263 172 P CA 0.488 63.597 63.100 0.016 0.000 0.813 172 P CB 0.182 31.898 31.700 0.027 0.000 0.868 173 L N 5.799 127.029 121.223 0.011 0.000 2.334 173 L HA 0.587 4.928 4.340 0.001 0.000 0.273 173 L C -1.442 175.435 176.870 0.012 0.000 1.013 173 L CA -1.984 52.862 54.840 0.010 0.000 0.816 173 L CB 1.446 43.506 42.059 0.002 0.000 1.278 173 L HN 0.262 nan 8.230 nan 0.000 0.431 174 P HA 0.401 nan 4.420 nan 0.000 0.278 174 P C -1.057 176.261 177.300 0.030 0.000 1.258 174 P CA -0.517 62.592 63.100 0.015 0.000 0.811 174 P CB 1.356 33.062 31.700 0.009 0.000 1.063 175 A N 0.949 123.787 122.820 0.030 0.000 2.302 175 A HA 0.218 4.538 4.320 0.001 0.000 0.285 175 A C 0.920 178.552 177.584 0.081 0.000 1.105 175 A CA -0.459 51.606 52.037 0.046 0.000 0.816 175 A CB 0.065 19.072 19.000 0.013 0.000 1.067 175 A HN 0.562 nan 8.150 nan 0.000 0.489 176 D N 0.149 120.636 120.400 0.145 0.000 2.317 176 D HA 0.283 4.923 4.640 0.001 0.000 0.211 176 D C 0.563 177.012 176.300 0.248 0.000 0.966 176 D CA 1.779 55.914 54.000 0.225 0.000 0.876 176 D CB 0.258 41.270 40.800 0.353 0.000 0.927 176 D HN 0.731 nan 8.370 nan 0.000 0.519 177 A N -0.182 122.710 122.820 0.120 0.000 2.608 177 A HA 0.633 4.953 4.320 0.001 0.000 0.292 177 A C -1.633 175.900 177.584 -0.085 0.000 1.066 177 A CA -0.635 51.428 52.037 0.044 0.000 0.676 177 A CB 0.969 19.978 19.000 0.014 0.000 1.277 177 A HN 0.033 nan 8.150 nan 0.000 0.413 178 L N 0.512 121.713 121.223 -0.037 0.000 2.354 178 L HA 0.829 5.169 4.340 0.001 0.000 0.264 178 L C -1.020 175.805 176.870 -0.076 0.000 1.008 178 L CA -1.174 53.627 54.840 -0.064 0.000 0.819 178 L CB 2.272 44.323 42.059 -0.013 0.000 1.339 178 L HN 0.493 nan 8.230 nan 0.000 0.420 179 V N 0.695 120.551 119.914 -0.096 0.000 2.686 179 V HA 0.585 4.705 4.120 0.001 0.000 0.306 179 V C -0.720 175.314 176.094 -0.100 0.000 1.065 179 V CA -0.429 61.817 62.300 -0.091 0.000 0.894 179 V CB 2.036 33.797 31.823 -0.102 0.000 1.004 179 V HN 0.742 nan 8.190 nan 0.000 0.424 180 S N 2.927 118.569 115.700 -0.097 0.000 2.668 180 S HA 0.809 5.280 4.470 0.001 0.000 0.277 180 S C -0.792 173.739 174.600 -0.116 0.000 1.170 180 S CA 0.038 58.179 58.200 -0.098 0.000 0.994 180 S CB 1.321 64.468 63.200 -0.087 0.000 1.051 180 S HN 1.282 nan 8.310 nan 0.000 0.484 181 A N 3.328 126.090 122.820 -0.097 0.000 2.319 181 A HA 0.778 5.098 4.320 0.001 0.000 0.310 181 A C -0.095 177.511 177.584 0.037 0.000 1.152 181 A CA -0.575 51.371 52.037 -0.152 0.000 0.783 181 A CB -0.330 18.661 19.000 -0.015 0.000 1.184 181 A HN 1.387 nan 8.150 nan 0.000 0.474 182 F N 0.352 120.316 119.950 0.024 0.000 3.093 182 F HA -0.313 4.215 4.527 0.000 0.000 0.287 182 F C 1.509 177.338 175.800 0.049 0.000 0.882 182 F CA 0.792 58.822 58.000 0.049 0.000 1.063 182 F CB -1.758 37.292 39.000 0.084 0.000 1.097 182 F HN 0.700 nan 8.300 nan 0.000 0.604 183 C N -0.069 119.312 119.300 0.136 0.000 2.742 183 C HA 0.156 4.616 4.460 0.001 0.000 0.284 183 C C 2.608 177.635 174.990 0.061 0.000 1.481 183 C CA 0.866 59.916 59.018 0.053 0.000 1.809 183 C CB -1.069 26.646 27.740 -0.041 0.000 1.991 183 C HN 0.501 nan 8.230 nan 0.000 0.660 184 L N 2.264 123.505 121.223 0.029 0.000 1.991 184 L HA -0.194 4.146 4.340 0.001 0.000 0.221 184 L C 2.862 179.896 176.870 0.274 0.000 1.079 184 L CA 2.678 57.522 54.840 0.007 0.000 0.778 184 L CB -1.278 40.624 42.059 -0.261 0.000 0.893 184 L HN 0.632 nan 8.230 nan 0.000 0.437 185 E N 0.940 121.436 120.200 0.494 0.000 2.268 185 E HA -0.178 4.173 4.350 0.001 0.000 0.195 185 E C 1.841 178.647 176.600 0.343 0.000 0.995 185 E CA 1.367 58.054 56.400 0.479 0.000 0.836 185 E CB -0.120 29.811 29.700 0.386 0.000 0.763 185 E HN 0.465 nan 8.360 nan 0.000 0.491 186 A N 1.351 124.364 122.820 0.322 0.000 2.218 186 A HA 0.147 4.468 4.320 0.001 0.000 0.209 186 A C 1.969 179.800 177.584 0.412 0.000 1.168 186 A CA 0.760 53.027 52.037 0.384 0.000 0.804 186 A CB -0.001 19.226 19.000 0.378 0.000 0.834 186 A HN 0.281 nan 8.150 nan 0.000 0.482 187 V N -4.548 115.526 119.914 0.266 0.000 3.398 187 V HA 0.367 4.487 4.120 0.001 0.000 0.298 187 V C 0.107 176.379 176.094 0.296 0.000 1.496 187 V CA 0.075 62.507 62.300 0.219 0.000 1.044 187 V CB -0.004 31.762 31.823 -0.096 0.000 0.880 187 V HN 0.117 nan 8.190 nan 0.000 0.443 188 S N 3.612 119.483 115.700 0.285 0.000 2.437 188 S HA 0.534 5.004 4.470 0.001 0.000 0.305 188 S C -1.602 173.116 174.600 0.198 0.000 1.109 188 S CA -0.684 57.680 58.200 0.273 0.000 1.099 188 S CB 1.936 65.326 63.200 0.318 0.000 1.004 188 S HN 0.410 nan 8.310 nan 0.000 0.475 189 P HA -0.016 nan 4.420 nan 0.000 0.223 189 P C -0.302 177.051 177.300 0.087 0.000 1.151 189 P CA 0.994 64.150 63.100 0.093 0.000 0.787 189 P CB -0.133 31.594 31.700 0.045 0.000 0.788 190 D N -3.498 116.959 120.400 0.095 0.000 2.692 190 D HA 0.067 4.708 4.640 0.001 0.000 0.290 190 D C 0.818 177.177 176.300 0.098 0.000 1.281 190 D CA -0.871 53.174 54.000 0.075 0.000 0.804 190 D CB -0.049 40.780 40.800 0.048 0.000 1.331 190 D HN -0.358 nan 8.370 nan 0.000 0.432 191 L N 0.533 121.788 121.223 0.053 0.000 2.013 191 L HA -0.165 4.176 4.340 0.001 0.000 0.212 191 L C 2.204 179.151 176.870 0.129 0.000 1.073 191 L CA 2.831 57.703 54.840 0.053 0.000 0.753 191 L CB -1.466 40.586 42.059 -0.011 0.000 0.890 191 L HN 0.765 nan 8.230 nan 0.000 0.432 192 A N -1.086 121.782 122.820 0.080 0.000 1.892 192 A HA -0.284 4.036 4.320 0.001 0.000 0.218 192 A C 2.561 180.189 177.584 0.075 0.000 1.188 192 A CA 2.349 54.427 52.037 0.068 0.000 0.631 192 A CB -1.035 17.989 19.000 0.039 0.000 0.822 192 A HN 0.552 nan 8.150 nan 0.000 0.447 193 S N -1.811 113.936 115.700 0.079 0.000 2.399 193 S HA -0.155 4.315 4.470 0.001 0.000 0.231 193 S C 1.733 176.397 174.600 0.107 0.000 1.022 193 S CA 1.496 59.735 58.200 0.064 0.000 0.983 193 S CB -0.562 62.669 63.200 0.052 0.000 0.803 193 S HN 0.575 nan 8.310 nan 0.000 0.480 194 F N 2.201 122.160 119.950 0.016 0.000 2.102 194 F HA -0.085 4.442 4.527 0.001 0.000 0.298 194 F C 2.458 178.245 175.800 -0.022 0.000 1.105 194 F CA 2.189 60.197 58.000 0.014 0.000 1.239 194 F CB -0.758 38.254 39.000 0.021 0.000 0.991 194 F HN 0.267 nan 8.300 nan 0.000 0.474 195 Q N 0.825 120.739 119.800 0.189 0.000 2.061 195 Q HA -0.199 4.141 4.340 0.001 0.000 0.204 195 Q C 2.325 178.269 176.000 -0.093 0.000 0.984 195 Q CA 2.021 57.862 55.803 0.063 0.000 0.846 195 Q CB -0.328 28.470 28.738 0.100 0.000 0.902 195 Q HN 0.390 nan 8.270 nan 0.000 0.421 196 R N -0.521 119.903 120.500 -0.126 0.000 2.073 196 R HA -0.079 4.262 4.340 0.001 0.000 0.234 196 R C 2.298 178.225 176.300 -0.621 0.000 1.134 196 R CA 1.209 57.129 56.100 -0.300 0.000 0.952 196 R CB -0.628 29.514 30.300 -0.262 0.000 0.850 196 R HN 0.373 nan 8.270 nan 0.000 0.433 197 A N 1.285 123.826 122.820 -0.466 0.000 1.940 197 A HA -0.179 4.141 4.320 0.001 0.000 0.219 197 A C 2.084 179.483 177.584 -0.309 0.000 1.176 197 A CA 1.189 52.980 52.037 -0.410 0.000 0.631 197 A CB -0.437 18.395 19.000 -0.280 0.000 0.814 197 A HN 0.247 nan 8.150 nan 0.000 0.446 198 L N -0.044 120.976 121.223 -0.338 0.000 2.056 198 L HA -0.122 4.219 4.340 0.001 0.000 0.207 198 L C 1.667 178.500 176.870 -0.060 0.000 1.078 198 L CA 2.367 57.067 54.840 -0.233 0.000 0.749 198 L CB -0.646 41.246 42.059 -0.278 0.000 0.901 198 L HN 0.327 nan 8.230 nan 0.000 0.433 199 D N -1.042 119.321 120.400 -0.060 0.000 2.104 199 D HA -0.216 4.425 4.640 0.001 0.000 0.194 199 D C 1.989 178.363 176.300 0.123 0.000 0.994 199 D CA 1.810 55.832 54.000 0.036 0.000 0.830 199 D CB -0.291 40.540 40.800 0.051 0.000 0.959 199 D HN 0.596 nan 8.370 nan 0.000 0.452 200 H N 0.688 119.742 119.070 -0.026 0.000 2.265 200 H HA -0.104 4.453 4.556 0.001 0.000 0.295 200 H C 2.486 177.795 175.328 -0.031 0.000 1.084 200 H CA 1.257 57.289 56.048 -0.027 0.000 1.261 200 H CB -0.135 29.608 29.762 -0.031 0.000 1.360 200 H HN 0.233 nan 8.280 nan 0.000 0.487 201 I N -0.914 119.711 120.570 0.092 0.000 2.493 201 I HA -0.124 4.047 4.170 0.001 0.000 0.254 201 I C 1.884 178.031 176.117 0.051 0.000 1.160 201 I CA 1.288 62.610 61.300 0.036 0.000 1.445 201 I CB -0.416 37.576 38.000 -0.014 0.000 1.086 201 I HN 0.021 nan 8.210 nan 0.000 0.433 202 T N 1.433 116.033 114.554 0.076 0.000 2.881 202 T HA -0.144 4.207 4.350 0.001 0.000 0.270 202 T C 1.942 176.649 174.700 0.011 0.000 1.068 202 T CA 2.139 64.287 62.100 0.081 0.000 1.131 202 T CB -0.601 68.302 68.868 0.058 0.000 0.871 202 T HN 0.730 nan 8.240 nan 0.000 0.479 203 T N 0.853 115.414 114.554 0.012 0.000 3.007 203 T HA 0.062 4.412 4.350 0.001 0.000 0.270 203 T C 1.765 176.460 174.700 -0.007 0.000 1.107 203 T CA 0.631 62.727 62.100 -0.008 0.000 1.118 203 T CB -0.579 68.284 68.868 -0.008 0.000 0.889 203 T HN 0.365 nan 8.240 nan 0.000 0.506 204 L N -0.339 120.887 121.223 0.005 0.000 2.554 204 L HA 0.375 4.716 4.340 0.001 0.000 0.226 204 L C 0.734 177.609 176.870 0.009 0.000 1.137 204 L CA -0.163 54.679 54.840 0.003 0.000 0.863 204 L CB -0.307 41.753 42.059 0.002 0.000 0.985 204 L HN 0.272 nan 8.230 nan 0.000 0.451 205 L N 0.433 121.664 121.223 0.013 0.000 2.309 205 L HA 0.342 4.682 4.340 0.001 0.000 0.282 205 L C 0.422 177.291 176.870 -0.002 0.000 1.036 205 L CA -0.282 54.570 54.840 0.021 0.000 0.806 205 L CB 1.097 43.191 42.059 0.057 0.000 1.220 205 L HN 0.011 nan 8.230 nan 0.000 0.429 206 R N 5.351 125.858 120.500 0.011 0.000 2.491 206 R HA 0.285 4.626 4.340 0.001 0.000 0.283 206 R C -2.326 173.959 176.300 -0.025 0.000 1.072 206 R CA -1.310 54.790 56.100 0.001 0.000 1.048 206 R CB 0.563 30.879 30.300 0.026 0.000 0.983 206 R HN 0.482 nan 8.270 nan 0.000 0.450 207 P HA -0.018 nan 4.420 nan 0.000 0.265 207 P C 0.214 177.477 177.300 -0.062 0.000 1.187 207 P CA 1.269 64.329 63.100 -0.066 0.000 0.766 207 P CB 0.575 32.242 31.700 -0.054 0.000 0.820 208 G N 1.587 110.331 108.800 -0.093 0.000 2.212 208 G HA2 -0.207 3.754 3.960 0.001 0.000 0.266 208 G HA3 -0.207 3.754 3.960 0.001 0.000 0.266 208 G C 0.723 175.506 174.900 -0.196 0.000 0.978 208 G CA 0.010 45.042 45.100 -0.113 0.000 0.632 208 G HN 0.894 nan 8.290 nan 0.000 0.537 209 G N -0.816 107.909 108.800 -0.125 0.000 2.684 209 G HA2 0.491 4.452 3.960 0.001 0.000 0.255 209 G HA3 0.491 4.452 3.960 0.001 0.000 0.255 209 G C -0.257 174.531 174.900 -0.187 0.000 1.219 209 G CA -0.162 44.885 45.100 -0.089 0.000 0.901 209 G HN 0.470 nan 8.290 nan 0.000 0.548 210 H N -1.090 118.106 119.070 0.210 0.000 2.569 210 H HA 0.499 5.055 4.556 0.001 0.000 0.357 210 H C -0.956 174.473 175.328 0.168 0.000 1.153 210 H CA -0.501 55.698 56.048 0.251 0.000 1.193 210 H CB 2.220 32.160 29.762 0.296 0.000 1.602 210 H HN 0.337 nan 8.280 nan 0.000 0.523 211 L N 3.078 124.467 121.223 0.276 0.000 2.406 211 L HA 0.360 4.701 4.340 0.001 0.000 0.272 211 L C -1.543 175.326 176.870 -0.001 0.000 0.980 211 L CA -0.420 54.458 54.840 0.064 0.000 0.831 211 L CB 1.126 43.118 42.059 -0.111 0.000 1.253 211 L HN 0.455 nan 8.230 nan 0.000 0.406 212 L N 6.271 127.456 121.223 -0.065 0.000 2.283 212 L HA 0.462 4.802 4.340 0.001 0.000 0.281 212 L C -0.879 175.922 176.870 -0.115 0.000 1.033 212 L CA -0.584 54.181 54.840 -0.126 0.000 0.848 212 L CB 1.444 43.462 42.059 -0.069 0.000 1.226 212 L HN 0.532 nan 8.230 nan 0.000 0.429 213 L N 5.087 126.209 121.223 -0.169 0.000 2.296 213 L HA 0.625 4.965 4.340 0.001 0.000 0.286 213 L C -0.598 176.218 176.870 -0.089 0.000 1.023 213 L CA 0.079 54.873 54.840 -0.077 0.000 0.812 213 L CB 1.418 43.481 42.059 0.007 0.000 1.223 213 L HN 0.379 nan 8.230 nan 0.000 0.421 214 I N 4.295 124.716 120.570 -0.249 0.000 2.608 214 I HA 0.846 5.016 4.170 0.001 0.000 0.295 214 I C 0.215 175.648 176.117 -1.140 0.000 1.049 214 I CA -0.409 60.526 61.300 -0.610 0.000 1.063 214 I CB 2.090 39.866 38.000 -0.372 0.000 1.248 214 I HN 0.737 nan 8.210 nan 0.000 0.424 215 G N 3.082 110.768 108.800 -1.858 0.000 2.550 215 G HA2 0.668 4.628 3.960 0.001 0.000 0.293 215 G HA3 0.668 4.628 3.960 0.001 0.000 0.293 215 G C -1.886 172.695 174.900 -0.532 0.000 1.402 215 G CA -0.532 43.797 45.100 -1.285 0.000 0.784 215 G HN 0.733 nan 8.290 nan 0.000 0.482 216 A N -0.365 122.581 122.820 0.211 0.000 2.331 216 A HA 0.725 5.045 4.320 0.001 0.000 0.283 216 A C -0.166 177.612 177.584 0.323 0.000 1.142 216 A CA -0.237 52.004 52.037 0.341 0.000 0.812 216 A CB 0.275 19.461 19.000 0.309 0.000 1.074 216 A HN 0.643 nan 8.150 nan 0.000 0.497 217 L N 2.271 123.648 121.223 0.256 0.000 2.282 217 L HA 0.357 4.697 4.340 0.001 0.000 0.288 217 L C 0.078 177.000 176.870 0.086 0.000 1.033 217 L CA -0.420 54.535 54.840 0.191 0.000 0.807 217 L CB 1.025 43.191 42.059 0.178 0.000 1.209 217 L HN 0.840 nan 8.230 nan 0.000 0.423 218 E N 1.078 121.308 120.200 0.049 0.000 2.360 218 E HA -0.249 4.102 4.350 0.001 0.000 0.238 218 E C -0.173 176.438 176.600 0.018 0.000 1.186 218 E CA 0.793 57.206 56.400 0.021 0.000 0.719 218 E CB -1.079 28.625 29.700 0.007 0.000 1.236 218 E HN 0.732 nan 8.360 nan 0.000 0.386 219 E N 0.154 120.376 120.200 0.035 0.000 2.204 219 E HA 0.411 4.762 4.350 0.001 0.000 0.276 219 E C 0.688 177.317 176.600 0.048 0.000 0.974 219 E CA 0.361 56.761 56.400 0.001 0.000 0.815 219 E CB 0.906 30.614 29.700 0.013 0.000 1.119 219 E HN 0.098 nan 8.360 nan 0.000 0.393 220 S N 3.915 119.638 115.700 0.038 0.000 2.687 220 S HA 0.223 4.694 4.470 0.001 0.000 0.247 220 S C -0.306 174.482 174.600 0.313 0.000 1.050 220 S CA -0.778 57.525 58.200 0.171 0.000 1.063 220 S CB 0.152 63.478 63.200 0.210 0.000 1.039 220 S HN 0.601 nan 8.310 nan 0.000 0.580 221 W N 0.156 121.542 121.300 0.144 0.000 3.161 221 W HA 0.623 5.283 4.660 0.001 0.000 0.314 221 W C -2.275 174.384 176.519 0.232 0.000 1.245 221 W CA -1.537 55.891 57.345 0.139 0.000 1.191 221 W CB 0.062 29.552 29.460 0.050 0.000 1.392 221 W HN 0.186 nan 8.180 nan 0.000 0.568 222 Y N 0.196 120.689 120.300 0.322 0.000 2.592 222 Y HA 0.772 5.322 4.550 0.001 0.000 0.334 222 Y C -1.900 174.186 175.900 0.311 0.000 1.136 222 Y CA -1.675 56.520 58.100 0.158 0.000 1.042 222 Y CB 1.114 39.592 38.460 0.030 0.000 1.325 222 Y HN 0.417 nan 8.280 nan 0.000 0.457 223 L N 2.783 124.182 121.223 0.292 0.000 2.334 223 L HA 0.947 5.288 4.340 0.001 0.000 0.272 223 L C -0.285 176.638 176.870 0.089 0.000 1.020 223 L CA -1.220 53.681 54.840 0.102 0.000 0.812 223 L CB 2.139 44.298 42.059 0.167 0.000 1.264 223 L HN 0.948 nan 8.230 nan 0.000 0.439 224 A N 1.646 124.429 122.820 -0.063 0.000 3.307 224 A HA 0.632 4.952 4.320 0.001 0.000 0.289 224 A C 0.228 177.709 177.584 -0.171 0.000 1.138 224 A CA 0.145 52.090 52.037 -0.153 0.000 0.860 224 A CB 0.169 18.887 19.000 -0.469 0.000 1.318 224 A HN 1.027 nan 8.150 nan 0.000 0.551 225 G N 0.980 109.731 108.800 -0.081 0.000 2.527 225 G HA2 -0.249 3.711 3.960 0.001 0.000 0.262 225 G HA3 -0.249 3.711 3.960 0.001 0.000 0.262 225 G C 0.641 175.513 174.900 -0.047 0.000 1.153 225 G CA 0.371 45.436 45.100 -0.057 0.000 0.954 225 G HN 0.474 nan 8.290 nan 0.000 0.552 226 E N 1.569 121.745 120.200 -0.040 0.000 2.427 226 E HA 0.341 4.691 4.350 0.001 0.000 0.196 226 E C 1.562 178.134 176.600 -0.048 0.000 1.028 226 E CA 0.887 57.267 56.400 -0.033 0.000 0.864 226 E CB -0.108 29.582 29.700 -0.016 0.000 0.813 226 E HN 0.956 nan 8.360 nan 0.000 0.514 227 A N 1.694 124.474 122.820 -0.067 0.000 2.354 227 A HA 0.375 4.695 4.320 0.001 0.000 0.269 227 A C 0.313 177.813 177.584 -0.139 0.000 1.109 227 A CA -0.303 51.677 52.037 -0.095 0.000 0.800 227 A CB 0.637 19.584 19.000 -0.088 0.000 1.045 227 A HN -0.062 nan 8.150 nan 0.000 0.489 228 R N 3.086 123.493 120.500 -0.155 0.000 2.483 228 R HA 0.438 4.779 4.340 0.001 0.000 0.303 228 R C -1.843 174.330 176.300 -0.211 0.000 0.987 228 R CA -0.488 55.520 56.100 -0.152 0.000 0.881 228 R CB 0.795 31.028 30.300 -0.112 0.000 1.177 228 R HN 0.615 nan 8.270 nan 0.000 0.451 229 L N 2.847 123.865 121.223 -0.341 0.000 2.334 229 L HA 0.513 4.854 4.340 0.001 0.000 0.273 229 L C 0.665 177.511 176.870 -0.041 0.000 1.013 229 L CA -0.683 53.955 54.840 -0.336 0.000 0.816 229 L CB 1.518 43.157 42.059 -0.700 0.000 1.278 229 L HN 0.503 nan 8.230 nan 0.000 0.431 230 T N 1.605 116.192 114.554 0.055 0.000 2.913 230 T HA 0.661 5.012 4.350 0.001 0.000 0.287 230 T C -0.000 174.847 174.700 0.245 0.000 1.008 230 T CA -0.271 61.928 62.100 0.164 0.000 1.067 230 T CB 1.853 70.794 68.868 0.122 0.000 0.996 230 T HN 0.325 nan 8.240 nan 0.000 0.513 231 V N 1.898 121.967 119.914 0.258 0.000 3.007 231 V HA 0.501 4.622 4.120 0.001 0.000 0.311 231 V C -0.417 175.792 176.094 0.191 0.000 1.120 231 V CA -0.966 61.494 62.300 0.268 0.000 0.980 231 V CB 2.259 34.254 31.823 0.286 0.000 1.033 231 V HN 0.657 nan 8.190 nan 0.000 0.429 232 V N 5.298 125.316 119.914 0.173 0.000 2.406 232 V HA 0.505 4.625 4.120 0.001 0.000 0.272 232 V C -2.348 173.781 176.094 0.058 0.000 1.043 232 V CA -2.059 60.304 62.300 0.106 0.000 0.915 232 V CB 1.755 33.637 31.823 0.099 0.000 0.988 232 V HN 0.837 nan 8.190 nan 0.000 0.466 233 P HA 0.234 nan 4.420 nan 0.000 0.274 233 P C -0.699 176.571 177.300 -0.051 0.000 1.291 233 P CA 0.184 63.292 63.100 0.014 0.000 0.815 233 P CB 0.711 32.426 31.700 0.025 0.000 0.897 234 V N 1.352 121.214 119.914 -0.087 0.000 2.881 234 V HA 0.860 4.980 4.120 0.001 0.000 0.316 234 V C 0.042 176.054 176.094 -0.136 0.000 1.070 234 V CA -0.909 61.276 62.300 -0.192 0.000 0.976 234 V CB 1.967 33.535 31.823 -0.424 0.000 1.038 234 V HN 0.481 nan 8.190 nan 0.000 0.446 235 S N 0.804 116.405 115.700 -0.165 0.000 2.718 235 S HA 0.451 4.921 4.470 0.001 0.000 0.300 235 S C 0.799 175.287 174.600 -0.187 0.000 1.117 235 S CA 0.145 58.272 58.200 -0.122 0.000 1.002 235 S CB 1.631 64.778 63.200 -0.088 0.000 1.092 235 S HN 1.006 nan 8.310 nan 0.000 0.542 236 E N 0.593 120.714 120.200 -0.132 0.000 2.085 236 E HA -0.265 4.085 4.350 0.001 0.000 0.194 236 E C 1.774 178.275 176.600 -0.166 0.000 0.994 236 E CA 1.657 57.962 56.400 -0.159 0.000 0.801 236 E CB -0.225 29.447 29.700 -0.048 0.000 0.743 236 E HN 0.859 nan 8.360 nan 0.000 0.453 237 E N 0.349 120.482 120.200 -0.112 0.000 2.038 237 E HA -0.256 4.094 4.350 0.001 0.000 0.195 237 E C 1.978 178.509 176.600 -0.114 0.000 1.000 237 E CA 1.604 57.949 56.400 -0.091 0.000 0.803 237 E CB -0.006 29.655 29.700 -0.065 0.000 0.750 237 E HN 0.323 nan 8.360 nan 0.000 0.448 238 E N -0.233 119.882 120.200 -0.141 0.000 2.085 238 E HA -0.187 4.163 4.350 0.001 0.000 0.194 238 E C 2.190 178.677 176.600 -0.189 0.000 0.994 238 E CA 1.375 57.681 56.400 -0.157 0.000 0.801 238 E CB 0.083 29.667 29.700 -0.194 0.000 0.743 238 E HN 0.169 nan 8.360 nan 0.000 0.453 239 V N 1.028 120.769 119.914 -0.289 0.000 2.307 239 V HA -0.258 3.862 4.120 0.001 0.000 0.245 239 V C 2.432 178.426 176.094 -0.167 0.000 1.045 239 V CA 1.825 63.938 62.300 -0.311 0.000 1.024 239 V CB -0.497 30.903 31.823 -0.704 0.000 0.651 239 V HN 0.224 nan 8.190 nan 0.000 0.449 240 R N 0.148 120.550 120.500 -0.164 0.000 2.094 240 R HA -0.234 4.106 4.340 0.001 0.000 0.239 240 R C 2.339 178.609 176.300 -0.049 0.000 1.137 240 R CA 2.357 58.399 56.100 -0.097 0.000 0.943 240 R CB -0.297 29.955 30.300 -0.080 0.000 0.850 240 R HN 0.650 nan 8.270 nan 0.000 0.433 241 E N -0.129 120.044 120.200 -0.045 0.000 2.058 241 E HA -0.215 4.136 4.350 0.001 0.000 0.194 241 E C 2.011 178.620 176.600 0.015 0.000 0.997 241 E CA 1.295 57.686 56.400 -0.016 0.000 0.801 241 E CB -0.221 29.465 29.700 -0.023 0.000 0.746 241 E HN 0.487 nan 8.360 nan 0.000 0.450 242 A N 1.312 124.151 122.820 0.032 0.000 1.940 242 A HA -0.189 4.131 4.320 0.001 0.000 0.219 242 A C 2.229 179.873 177.584 0.100 0.000 1.176 242 A CA 1.216 53.314 52.037 0.101 0.000 0.631 242 A CB -0.694 18.448 19.000 0.237 0.000 0.814 242 A HN 0.136 nan 8.150 nan 0.000 0.446 243 L N -0.730 120.532 121.223 0.065 0.000 2.046 243 L HA -0.167 4.173 4.340 0.001 0.000 0.208 243 L C 2.554 179.524 176.870 0.167 0.000 1.077 243 L CA 1.141 56.028 54.840 0.078 0.000 0.747 243 L CB -0.571 41.456 42.059 -0.053 0.000 0.896 243 L HN 0.256 nan 8.230 nan 0.000 0.432 244 V N -0.182 119.782 119.914 0.083 0.000 2.295 244 V HA -0.285 3.835 4.120 0.001 0.000 0.246 244 V C 2.497 178.627 176.094 0.061 0.000 1.049 244 V CA 1.742 64.082 62.300 0.067 0.000 1.024 244 V CB -0.646 31.192 31.823 0.025 0.000 0.648 244 V HN 0.409 nan 8.190 nan 0.000 0.447 245 R N -0.057 120.476 120.500 0.055 0.000 2.241 245 R HA -0.070 4.270 4.340 0.001 0.000 0.224 245 R C 1.885 178.211 176.300 0.043 0.000 1.101 245 R CA 1.250 57.375 56.100 0.041 0.000 0.995 245 R CB -0.242 30.082 30.300 0.040 0.000 0.870 245 R HN 0.399 nan 8.270 nan 0.000 0.463 246 S N -0.783 114.968 115.700 0.085 0.000 2.572 246 S HA 0.179 4.650 4.470 0.001 0.000 0.228 246 S C 0.722 175.277 174.600 -0.075 0.000 0.963 246 S CA 0.452 58.689 58.200 0.062 0.000 0.939 246 S CB 1.398 64.707 63.200 0.180 0.000 0.804 246 S HN 0.611 nan 8.310 nan 0.000 0.480 247 G N 1.013 109.773 108.800 -0.066 0.000 2.165 247 G HA2 -0.238 3.722 3.960 0.001 0.000 0.226 247 G HA3 -0.238 3.722 3.960 0.001 0.000 0.226 247 G C -0.368 174.374 174.900 -0.264 0.000 1.035 247 G CA -0.351 44.646 45.100 -0.172 0.000 0.744 247 G HN 0.461 nan 8.290 nan 0.000 0.501 248 Y N -0.626 119.652 120.300 -0.037 0.000 2.549 248 Y HA 0.697 5.247 4.550 0.001 0.000 0.339 248 Y C 0.512 176.377 175.900 -0.059 0.000 1.053 248 Y CA -1.040 57.032 58.100 -0.047 0.000 1.105 248 Y CB 1.725 40.161 38.460 -0.040 0.000 1.258 248 Y HN 0.079 nan 8.280 nan 0.000 0.478 249 K N 1.690 122.163 120.400 0.123 0.000 2.394 249 K HA 0.518 4.839 4.320 0.001 0.000 0.260 249 K C -1.684 174.890 176.600 -0.042 0.000 0.967 249 K CA -0.558 55.734 56.287 0.008 0.000 0.855 249 K CB 0.981 33.460 32.500 -0.035 0.000 1.101 249 K HN 0.532 nan 8.250 nan 0.000 0.433 250 V N 6.635 126.510 119.914 -0.065 0.000 2.403 250 V HA 0.052 4.173 4.120 0.001 0.000 0.265 250 V C 1.345 177.318 176.094 -0.201 0.000 1.034 250 V CA -0.119 62.108 62.300 -0.122 0.000 1.036 250 V CB 0.438 32.211 31.823 -0.084 0.000 1.032 250 V HN 0.760 nan 8.190 nan 0.000 0.478 251 R N 2.452 122.728 120.500 -0.374 0.000 2.161 251 R HA 0.150 4.490 4.340 0.001 0.000 0.213 251 R C 0.191 176.287 176.300 -0.340 0.000 1.055 251 R CA 0.422 56.172 56.100 -0.583 0.000 0.996 251 R CB 0.036 29.454 30.300 -1.470 0.000 0.901 251 R HN 0.790 nan 8.270 nan 0.000 0.456 252 D N -1.005 119.310 120.400 -0.142 0.000 2.769 252 D HA 0.337 4.978 4.640 0.001 0.000 0.219 252 D C -2.034 174.306 176.300 0.066 0.000 1.245 252 D CA -0.559 53.485 54.000 0.074 0.000 0.801 252 D CB 1.238 42.243 40.800 0.342 0.000 1.598 252 D HN -0.169 nan 8.370 nan 0.000 0.485 253 L N 2.728 124.024 121.223 0.121 0.000 2.505 253 L HA 0.634 4.974 4.340 0.001 0.000 0.266 253 L C -1.438 175.580 176.870 0.246 0.000 0.954 253 L CA -0.138 54.782 54.840 0.134 0.000 0.852 253 L CB 1.635 43.726 42.059 0.054 0.000 1.282 253 L HN 0.532 nan 8.230 nan 0.000 0.403 254 R N 2.630 123.365 120.500 0.391 0.000 2.795 254 R HA 0.848 5.189 4.340 0.001 0.000 0.275 254 R C -1.120 175.496 176.300 0.526 0.000 0.981 254 R CA -0.962 55.419 56.100 0.467 0.000 0.917 254 R CB 2.410 33.071 30.300 0.603 0.000 1.202 254 R HN 0.516 nan 8.270 nan 0.000 0.469 255 T N 1.352 116.138 114.554 0.387 0.000 2.863 255 T HA 0.337 4.688 4.350 0.001 0.000 0.285 255 T C -1.701 173.003 174.700 0.007 0.000 1.009 255 T CA -0.561 61.683 62.100 0.240 0.000 0.989 255 T CB 1.083 70.027 68.868 0.127 0.000 1.004 255 T HN 0.443 nan 8.240 nan 0.000 0.455 256 Y N 3.153 123.190 120.300 -0.438 0.000 2.350 256 Y HA 0.650 5.201 4.550 0.001 0.000 0.338 256 Y C -0.950 174.699 175.900 -0.419 0.000 0.961 256 Y CA -1.142 56.462 58.100 -0.827 0.000 1.100 256 Y CB 0.675 38.075 38.460 -1.766 0.000 1.179 256 Y HN 0.570 nan 8.280 nan 0.000 0.454 257 I N 7.167 127.294 120.570 -0.738 0.000 2.342 257 I HA 0.165 4.336 4.170 0.001 0.000 0.291 257 I C -0.142 175.630 176.117 -0.575 0.000 1.010 257 I CA -0.689 60.330 61.300 -0.468 0.000 1.308 257 I CB 1.130 38.926 38.000 -0.340 0.000 1.400 257 I HN 0.638 nan 8.210 nan 0.000 0.488 258 M N 10.532 129.988 119.600 -0.240 0.000 2.307 258 M HA 0.198 4.679 4.480 0.001 0.000 0.346 258 M C -2.142 174.037 176.300 -0.202 0.000 1.552 258 M CA -1.842 53.374 55.300 -0.140 0.000 1.116 258 M CB -0.133 32.424 32.600 -0.073 0.000 1.889 258 M HN 0.242 nan 8.290 nan 0.000 0.460 259 P HA 0.142 nan 4.420 nan 0.000 0.274 259 P C -0.216 176.972 177.300 -0.187 0.000 1.246 259 P CA -0.083 62.894 63.100 -0.204 0.000 0.795 259 P CB 0.424 32.016 31.700 -0.180 0.000 1.006 260 A N 1.725 124.494 122.820 -0.085 0.000 1.917 260 A HA -0.252 4.068 4.320 0.001 0.000 0.219 260 A C 2.021 179.586 177.584 -0.031 0.000 1.182 260 A CA 2.380 54.391 52.037 -0.043 0.000 0.633 260 A CB -2.175 16.828 19.000 0.006 0.000 0.819 260 A HN 0.847 nan 8.150 nan 0.000 0.448 261 H N -1.540 117.513 119.070 -0.029 0.000 2.545 261 H HA 0.198 4.754 4.556 0.000 0.000 0.282 261 H C 1.174 176.484 175.328 -0.031 0.000 1.020 261 H CA 1.270 57.303 56.048 -0.026 0.000 1.243 261 H CB -0.321 29.427 29.762 -0.023 0.000 1.377 261 H HN 0.385 nan 8.280 nan 0.000 0.581 262 L N 0.216 121.190 121.223 -0.414 0.000 2.667 262 L HA 0.189 4.530 4.340 0.001 0.000 0.232 262 L C 0.089 176.855 176.870 -0.173 0.000 1.138 262 L CA 0.024 54.693 54.840 -0.286 0.000 0.921 262 L CB 0.166 42.023 42.059 -0.336 0.000 1.180 262 L HN 0.305 nan 8.230 nan 0.000 0.487 263 Q N 1.385 121.106 119.800 -0.132 0.000 2.456 263 Q HA 0.182 4.522 4.340 0.001 0.000 0.234 263 Q C 0.385 176.348 176.000 -0.062 0.000 1.061 263 Q CA -0.203 55.541 55.803 -0.098 0.000 0.896 263 Q CB 1.077 29.770 28.738 -0.076 0.000 1.233 263 Q HN 0.254 nan 8.270 nan 0.000 0.506 264 T N -2.401 112.112 114.554 -0.069 0.000 2.855 264 T HA 0.466 4.816 4.350 0.001 0.000 0.275 264 T C 1.102 175.806 174.700 0.006 0.000 1.022 264 T CA -0.264 61.818 62.100 -0.030 0.000 0.977 264 T CB 0.874 69.716 68.868 -0.043 0.000 1.559 264 T HN 0.430 nan 8.240 nan 0.000 0.600 265 G N -0.096 108.733 108.800 0.048 0.000 3.141 265 G HA2 0.213 4.173 3.960 0.001 0.000 0.218 265 G HA3 0.213 4.173 3.960 0.001 0.000 0.218 265 G C 1.236 176.260 174.900 0.207 0.000 1.170 265 G CA 0.406 45.591 45.100 0.142 0.000 0.769 265 G HN 0.915 nan 8.290 nan 0.000 0.546 266 V N -1.347 118.610 119.914 0.071 0.000 3.306 266 V HA 0.273 4.394 4.120 0.001 0.000 0.264 266 V C 0.253 176.322 176.094 -0.042 0.000 1.149 266 V CA 0.813 63.162 62.300 0.081 0.000 1.143 266 V CB -0.661 31.157 31.823 -0.008 0.000 0.767 266 V HN 0.383 nan 8.190 nan 0.000 0.476 267 D N -0.812 119.327 120.400 -0.435 0.000 2.893 267 D HA 0.192 4.832 4.640 0.001 0.000 0.346 267 D C -0.950 174.676 176.300 -1.124 0.000 1.402 267 D CA 0.209 53.522 54.000 -1.146 0.000 0.815 267 D CB -0.053 40.444 40.800 -0.504 0.000 1.403 267 D HN 0.166 nan 8.370 nan 0.000 0.484 268 D N -0.191 119.552 120.400 -1.096 0.000 2.720 268 D HA 0.207 4.848 4.640 0.001 0.000 0.285 268 D C -0.207 175.914 176.300 -0.298 0.000 1.359 268 D CA -0.412 53.267 54.000 -0.536 0.000 0.818 268 D CB -0.062 40.505 40.800 -0.388 0.000 1.108 268 D HN 0.300 nan 8.370 nan 0.000 0.474 269 V N 1.051 120.803 119.914 -0.269 0.000 2.763 269 V HA 0.048 4.168 4.120 0.001 0.000 0.306 269 V C 0.905 176.944 176.094 -0.093 0.000 1.059 269 V CA 0.308 62.526 62.300 -0.138 0.000 1.138 269 V CB 1.191 32.944 31.823 -0.117 0.000 0.940 269 V HN 0.075 nan 8.190 nan 0.000 0.489 270 K N 4.526 124.899 120.400 -0.045 0.000 2.335 270 K HA 0.381 4.701 4.320 0.001 0.000 0.195 270 K C 0.484 177.062 176.600 -0.036 0.000 1.058 270 K CA 0.953 57.214 56.287 -0.043 0.000 0.988 270 K CB 0.884 33.367 32.500 -0.028 0.000 0.880 270 K HN 0.869 nan 8.250 nan 0.000 0.513 271 G N -0.124 108.683 108.800 0.011 0.000 2.550 271 G HA2 0.454 4.415 3.960 0.001 0.000 0.293 271 G HA3 0.454 4.415 3.960 0.001 0.000 0.293 271 G C -1.731 173.240 174.900 0.119 0.000 1.402 271 G CA -0.525 44.594 45.100 0.032 0.000 0.784 271 G HN -0.159 nan 8.290 nan 0.000 0.482 272 V N 0.483 120.478 119.914 0.134 0.000 2.709 272 V HA 0.723 4.843 4.120 0.001 0.000 0.308 272 V C -0.750 175.492 176.094 0.246 0.000 1.062 272 V CA -0.689 61.718 62.300 0.178 0.000 0.901 272 V CB 1.347 33.295 31.823 0.209 0.000 1.003 272 V HN 0.905 nan 8.190 nan 0.000 0.425 273 F N 3.461 123.544 119.950 0.222 0.000 2.523 273 F HA 0.900 5.428 4.527 0.000 0.000 0.329 273 F C -1.281 174.729 175.800 0.350 0.000 1.061 273 F CA -1.680 56.482 58.000 0.271 0.000 0.967 273 F CB 1.563 40.640 39.000 0.130 0.000 1.218 273 F HN 0.386 nan 8.300 nan 0.000 0.480 274 F N 2.367 122.586 119.950 0.447 0.000 2.536 274 F HA 0.805 5.332 4.527 0.000 0.000 0.322 274 F C -1.420 174.570 175.800 0.317 0.000 1.144 274 F CA -1.276 56.862 58.000 0.229 0.000 0.924 274 F CB 1.367 40.415 39.000 0.079 0.000 1.181 274 F HN 0.929 nan 8.300 nan 0.000 0.438 275 A N 5.707 128.231 122.820 -0.493 0.000 2.319 275 A HA 0.559 4.880 4.320 0.001 0.000 0.310 275 A C -2.251 174.942 177.584 -0.651 0.000 1.152 275 A CA -0.443 51.341 52.037 -0.421 0.000 0.783 275 A CB 0.487 19.434 19.000 -0.090 0.000 1.184 275 A HN 0.805 nan 8.150 nan 0.000 0.474 276 W N 3.758 124.637 121.300 -0.701 0.000 2.278 276 W HA 0.678 5.338 4.660 0.000 0.000 0.317 276 W C -0.569 175.815 176.519 -0.224 0.000 1.030 276 W CA -1.321 55.757 57.345 -0.445 0.000 1.334 276 W CB 0.829 30.139 29.460 -0.251 0.000 1.215 276 W HN 0.913 nan 8.180 nan 0.000 0.405 277 A N 5.230 128.111 122.820 0.102 0.000 2.374 277 A HA 0.660 4.981 4.320 0.001 0.000 0.317 277 A C -1.290 176.396 177.584 0.169 0.000 1.094 277 A CA -0.762 51.242 52.037 -0.056 0.000 0.765 277 A CB 1.810 20.599 19.000 -0.352 0.000 1.268 277 A HN 0.617 nan 8.150 nan 0.000 0.438 278 Q N 1.229 121.130 119.800 0.169 0.000 2.331 278 Q HA 0.393 4.733 4.340 0.001 0.000 0.267 278 Q C -0.620 175.493 176.000 0.189 0.000 1.006 278 Q CA -0.580 55.315 55.803 0.153 0.000 0.818 278 Q CB 1.157 29.884 28.738 -0.017 0.000 1.276 278 Q HN 0.664 nan 8.270 nan 0.000 0.450 279 K N 3.640 124.088 120.400 0.081 0.000 2.336 279 K HA 0.160 4.481 4.320 0.001 0.000 0.290 279 K C -0.801 175.702 176.600 -0.162 0.000 1.067 279 K CA -0.171 55.978 56.287 -0.230 0.000 0.962 279 K CB 0.485 32.816 32.500 -0.281 0.000 1.008 279 K HN 0.485 nan 8.250 nan 0.000 0.467 280 V N 0.000 119.824 119.914 -0.150 0.000 2.409 280 V HA 0.000 4.120 4.120 0.001 0.000 0.244 280 V CA 0.000 62.239 62.300 -0.102 0.000 1.235 280 V CB 0.000 31.782 31.823 -0.069 0.000 1.184 280 V HN 0.000 nan 8.190 nan 0.000 0.556