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 2bo9_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEIPPTNYPA SRAALVAQNY INYQQGTPHR VFEVQKVKQA SMEDIPGRGH DATA SEQUENCE KYRLKFAVEE IIQKQVKVNC TAEVLYPSTG QETAPEVNFT FEGETGKNPD DATA SEQUENCE EEDNTFYQRL KSMKEPLEAQ NIPDNFGNVS PEMTLVLHLA WVACGYIIWQ DATA SEQUENCE NSTEDTWYKM VKIQTVKQVQ RNDDFIELDY TILLHNIASQ EIIPWQMQVL DATA SEQUENCE WHPQYGTKVK HNSRLPK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.252 176.300 -0.079 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.555 32.600 -0.075 0.000 1.302 2 E N 2.838 123.005 120.200 -0.054 0.000 2.413 2 E HA 0.311 4.661 4.350 0.000 0.000 0.263 2 E C -0.577 175.996 176.600 -0.045 0.000 1.015 2 E CA 0.372 56.748 56.400 -0.039 0.000 0.916 2 E CB 0.472 30.156 29.700 -0.026 0.000 0.947 2 E HN 0.427 nan 8.360 nan 0.000 0.440 3 I N 0.265 120.815 120.570 -0.032 0.000 2.785 3 I HA 0.619 4.789 4.170 0.000 0.000 0.302 3 I C -2.462 173.641 176.117 -0.024 0.000 1.069 3 I CA -3.098 58.180 61.300 -0.036 0.000 1.045 3 I CB 2.312 40.291 38.000 -0.036 0.000 1.236 3 I HN 0.280 nan 8.210 nan 0.000 0.429 4 P HA 0.196 nan 4.420 nan 0.000 0.266 4 P C -2.075 175.212 177.300 -0.022 0.000 1.215 4 P CA -1.051 62.032 63.100 -0.028 0.000 0.763 4 P CB 0.138 31.815 31.700 -0.039 0.000 0.806 5 P HA -0.129 nan 4.420 nan 0.000 0.226 5 P C 0.913 178.213 177.300 -0.000 0.000 1.153 5 P CA 1.388 64.492 63.100 0.008 0.000 0.777 5 P CB -0.228 31.489 31.700 0.029 0.000 0.794 6 T N -5.535 109.020 114.554 0.000 0.000 3.081 6 T HA 0.110 4.460 4.350 0.000 0.000 0.250 6 T C 0.864 175.567 174.700 0.005 0.000 1.100 6 T CA -0.311 61.798 62.100 0.014 0.000 1.038 6 T CB -0.615 68.270 68.868 0.028 0.000 0.962 6 T HN -0.094 nan 8.240 nan 0.000 0.516 7 N N 1.811 120.484 118.700 -0.046 0.000 2.467 7 N HA 0.237 4.977 4.740 0.000 0.000 0.262 7 N C 0.923 176.341 175.510 -0.154 0.000 1.234 7 N CA -0.645 52.341 53.050 -0.107 0.000 0.952 7 N CB 0.450 38.821 38.487 -0.195 0.000 1.158 7 N HN 0.396 nan 8.380 nan 0.000 0.463 8 Y N 0.118 120.345 120.300 -0.122 0.000 2.274 8 Y HA 0.093 4.643 4.550 -0.000 0.000 0.290 8 Y C -1.202 174.436 175.900 -0.438 0.000 1.145 8 Y CA 0.681 58.580 58.100 -0.336 0.000 1.203 8 Y CB -1.998 36.282 38.460 -0.301 0.000 0.984 8 Y HN 0.466 nan 8.280 nan 0.000 0.533 9 P HA -0.165 nan 4.420 nan 0.000 0.215 9 P C 1.715 178.828 177.300 -0.312 0.000 1.153 9 P CA 2.630 65.565 63.100 -0.275 0.000 0.853 9 P CB -0.155 31.451 31.700 -0.156 0.000 0.788 10 A N -0.704 121.996 122.820 -0.200 0.000 1.873 10 A HA -0.156 4.164 4.320 0.000 0.000 0.215 10 A C 2.348 179.787 177.584 -0.241 0.000 1.186 10 A CA 2.103 54.049 52.037 -0.152 0.000 0.616 10 A CB -1.532 17.433 19.000 -0.059 0.000 0.823 10 A HN 0.105 nan 8.150 nan 0.000 0.442 11 S N -0.271 115.266 115.700 -0.272 0.000 2.359 11 S HA -0.190 4.280 4.470 0.000 0.000 0.224 11 S C 2.089 176.406 174.600 -0.472 0.000 1.035 11 S CA 1.584 59.602 58.200 -0.304 0.000 1.018 11 S CB -0.337 62.704 63.200 -0.264 0.000 0.876 11 S HN 0.604 nan 8.310 nan 0.000 0.448 12 R N 1.076 121.162 120.500 -0.690 0.000 2.075 12 R HA 0.020 4.360 4.340 0.000 0.000 0.232 12 R C 2.626 178.712 176.300 -0.356 0.000 1.126 12 R CA 1.238 56.933 56.100 -0.676 0.000 0.963 12 R CB -0.508 29.395 30.300 -0.662 0.000 0.858 12 R HN 0.412 nan 8.270 nan 0.000 0.435 13 A N 1.324 123.926 122.820 -0.363 0.000 1.898 13 A HA -0.084 4.236 4.320 0.000 0.000 0.216 13 A C 2.383 179.790 177.584 -0.296 0.000 1.181 13 A CA 1.587 53.440 52.037 -0.308 0.000 0.620 13 A CB -0.641 18.075 19.000 -0.475 0.000 0.819 13 A HN 0.386 nan 8.150 nan 0.000 0.442 14 A N -0.332 122.264 122.820 -0.372 0.000 1.940 14 A HA -0.093 4.227 4.320 0.000 0.000 0.219 14 A C 2.201 179.487 177.584 -0.496 0.000 1.176 14 A CA 1.574 53.236 52.037 -0.625 0.000 0.631 14 A CB -0.624 17.886 19.000 -0.816 0.000 0.814 14 A HN 0.688 nan 8.150 nan 0.000 0.446 15 L N -0.251 120.792 121.223 -0.300 0.000 2.083 15 L HA -0.127 4.213 4.340 0.000 0.000 0.209 15 L C 2.313 179.129 176.870 -0.091 0.000 1.083 15 L CA 1.463 56.214 54.840 -0.148 0.000 0.752 15 L CB -0.188 41.848 42.059 -0.039 0.000 0.899 15 L HN 0.198 nan 8.230 nan 0.000 0.433 16 V N 0.316 120.169 119.914 -0.101 0.000 2.295 16 V HA -0.301 3.819 4.120 0.000 0.000 0.246 16 V C 2.852 178.909 176.094 -0.062 0.000 1.049 16 V CA 1.722 63.998 62.300 -0.041 0.000 1.024 16 V CB -1.263 30.502 31.823 -0.098 0.000 0.648 16 V HN 0.610 nan 8.190 nan 0.000 0.447 17 A N -0.609 122.129 122.820 -0.138 0.000 1.908 17 A HA -0.328 3.992 4.320 0.000 0.000 0.218 17 A C 2.293 179.832 177.584 -0.075 0.000 1.181 17 A CA 2.224 54.197 52.037 -0.107 0.000 0.627 17 A CB -0.640 18.353 19.000 -0.013 0.000 0.818 17 A HN 0.609 nan 8.150 nan 0.000 0.445 18 Q N -0.290 119.457 119.800 -0.089 0.000 2.061 18 Q HA -0.234 4.106 4.340 0.000 0.000 0.204 18 Q C 1.813 177.824 176.000 0.017 0.000 0.984 18 Q CA 1.904 57.694 55.803 -0.023 0.000 0.846 18 Q CB -0.269 28.445 28.738 -0.040 0.000 0.902 18 Q HN 0.718 nan 8.270 nan 0.000 0.421 19 N N -0.492 118.228 118.700 0.033 0.000 2.216 19 N HA -0.156 4.584 4.740 0.000 0.000 0.183 19 N C 1.708 177.285 175.510 0.111 0.000 1.017 19 N CA 1.087 54.189 53.050 0.087 0.000 0.861 19 N CB -0.325 38.223 38.487 0.102 0.000 0.986 19 N HN 0.343 nan 8.380 nan 0.000 0.428 20 Y N 2.067 122.300 120.300 -0.112 0.000 2.128 20 Y HA -0.136 4.414 4.550 0.000 0.000 0.284 20 Y C 2.270 178.036 175.900 -0.223 0.000 1.154 20 Y CA 1.417 59.336 58.100 -0.302 0.000 1.149 20 Y CB -0.323 37.781 38.460 -0.593 0.000 0.976 20 Y HN -0.047 nan 8.280 nan 0.000 0.505 21 I N 0.300 120.760 120.570 -0.184 0.000 2.179 21 I HA -0.366 3.804 4.170 0.000 0.000 0.242 21 I C 2.004 178.090 176.117 -0.052 0.000 1.088 21 I CA 1.468 62.538 61.300 -0.384 0.000 1.357 21 I CB -0.539 37.081 38.000 -0.633 0.000 1.051 21 I HN 0.294 nan 8.210 nan 0.000 0.409 22 N N 0.237 118.989 118.700 0.088 0.000 2.120 22 N HA -0.247 4.493 4.740 0.000 0.000 0.188 22 N C 1.805 177.438 175.510 0.205 0.000 1.024 22 N CA 1.452 54.624 53.050 0.204 0.000 0.852 22 N CB -0.536 38.072 38.487 0.203 0.000 1.003 22 N HN 0.467 nan 8.380 nan 0.000 0.424 23 Y N 1.313 121.633 120.300 0.033 0.000 2.242 23 Y HA -0.178 4.372 4.550 0.000 0.000 0.291 23 Y C 2.707 178.615 175.900 0.013 0.000 1.137 23 Y CA 1.400 59.536 58.100 0.060 0.000 1.181 23 Y CB 0.094 38.623 38.460 0.115 0.000 0.989 23 Y HN 0.117 nan 8.280 nan 0.000 0.527 24 Q N 0.085 119.790 119.800 -0.159 0.000 2.083 24 Q HA -0.226 4.114 4.340 0.000 0.000 0.198 24 Q C 1.293 177.261 176.000 -0.053 0.000 0.969 24 Q CA 1.870 57.541 55.803 -0.221 0.000 0.838 24 Q CB 0.124 28.716 28.738 -0.244 0.000 0.900 24 Q HN 0.762 nan 8.270 nan 0.000 0.436 25 Q N -1.990 117.852 119.800 0.070 0.000 2.073 25 Q HA 0.322 4.662 4.340 0.000 0.000 0.215 25 Q C 0.207 176.342 176.000 0.225 0.000 0.776 25 Q CA -0.042 55.863 55.803 0.170 0.000 1.008 25 Q CB 0.750 29.646 28.738 0.264 0.000 1.196 25 Q HN 0.137 nan 8.270 nan 0.000 0.458 26 G N 0.970 109.893 108.800 0.206 0.000 2.539 26 G HA2 0.469 4.429 3.960 0.000 0.000 0.258 26 G HA3 0.469 4.429 3.960 0.000 0.000 0.258 26 G C -0.258 174.757 174.900 0.191 0.000 1.202 26 G CA 0.556 45.776 45.100 0.199 0.000 0.851 26 G HN 0.272 nan 8.290 nan 0.000 0.556 27 T N -1.868 112.786 114.554 0.166 0.000 2.778 27 T HA 0.546 4.896 4.350 0.000 0.000 0.293 27 T C -2.367 172.387 174.700 0.090 0.000 1.144 27 T CA -1.339 60.888 62.100 0.213 0.000 1.010 27 T CB 1.909 70.961 68.868 0.307 0.000 1.325 27 T HN 0.112 nan 8.240 nan 0.000 0.515 28 P HA 0.041 nan 4.420 nan 0.000 0.226 28 P C 0.266 177.399 177.300 -0.278 0.000 1.146 28 P CA 1.156 64.135 63.100 -0.201 0.000 0.773 28 P CB -0.156 31.297 31.700 -0.413 0.000 0.772 29 H N -2.557 116.519 119.070 0.010 0.000 2.662 29 H HA 0.344 4.900 4.556 0.000 0.000 0.268 29 H C 0.384 175.666 175.328 -0.077 0.000 1.152 29 H CA -0.248 55.785 56.048 -0.025 0.000 1.072 29 H CB 0.441 30.209 29.762 0.011 0.000 1.660 29 H HN -0.129 nan 8.280 nan 0.000 0.584 30 R N 1.217 121.707 120.500 -0.018 0.000 2.713 30 R HA 0.441 4.781 4.340 0.000 0.000 0.282 30 R C -2.172 174.013 176.300 -0.193 0.000 1.472 30 R CA -0.364 55.652 56.100 -0.139 0.000 1.060 30 R CB 0.736 31.013 30.300 -0.038 0.000 1.237 30 R HN 0.003 nan 8.270 nan 0.000 0.484 31 V N 5.321 125.042 119.914 -0.321 0.000 2.623 31 V HA 0.509 4.629 4.120 0.000 0.000 0.304 31 V C -0.767 175.125 176.094 -0.336 0.000 1.054 31 V CA -0.678 61.509 62.300 -0.188 0.000 0.882 31 V CB 1.855 33.695 31.823 0.029 0.000 1.002 31 V HN 0.492 nan 8.190 nan 0.000 0.424 32 F N 2.365 122.331 119.950 0.027 0.000 2.397 32 F HA 0.627 5.154 4.527 0.000 0.000 0.331 32 F C 0.469 176.263 175.800 -0.010 0.000 1.090 32 F CA -0.284 57.731 58.000 0.025 0.000 1.065 32 F CB 1.450 40.505 39.000 0.092 0.000 1.184 32 F HN 0.454 nan 8.300 nan 0.000 0.499 33 E N 1.137 121.451 120.200 0.189 0.000 2.248 33 E HA 0.477 4.827 4.350 0.000 0.000 0.267 33 E C -1.476 175.206 176.600 0.137 0.000 0.877 33 E CA -0.824 55.626 56.400 0.083 0.000 0.759 33 E CB 2.004 31.700 29.700 -0.008 0.000 1.182 33 E HN 0.361 nan 8.360 nan 0.000 0.418 34 V N 4.946 124.915 119.914 0.091 0.000 2.521 34 V HA -0.043 4.077 4.120 0.000 0.000 0.286 34 V C 0.900 177.047 176.094 0.089 0.000 1.034 34 V CA 0.128 62.490 62.300 0.103 0.000 1.045 34 V CB 1.158 32.941 31.823 -0.067 0.000 0.974 34 V HN 0.777 nan 8.190 nan 0.000 0.480 35 Q N 3.201 123.077 119.800 0.127 0.000 2.165 35 Q HA 0.191 4.531 4.340 0.000 0.000 0.197 35 Q C 0.709 176.760 176.000 0.085 0.000 0.952 35 Q CA 0.890 56.748 55.803 0.091 0.000 0.848 35 Q CB 0.373 29.165 28.738 0.091 0.000 0.931 35 Q HN 0.747 nan 8.270 nan 0.000 0.470 36 K N -0.312 120.156 120.400 0.114 0.000 2.569 36 K HA 0.322 4.642 4.320 0.000 0.000 0.259 36 K C -1.558 175.126 176.600 0.141 0.000 0.932 36 K CA -0.295 56.052 56.287 0.099 0.000 0.833 36 K CB 2.039 34.589 32.500 0.084 0.000 1.340 36 K HN -0.190 nan 8.250 nan 0.000 0.429 37 V N 5.374 125.350 119.914 0.104 0.000 2.461 37 V HA 0.198 4.318 4.120 0.000 0.000 0.275 37 V C 0.749 176.908 176.094 0.109 0.000 1.047 37 V CA -0.193 62.187 62.300 0.132 0.000 0.955 37 V CB 1.259 33.115 31.823 0.055 0.000 0.988 37 V HN 0.809 nan 8.190 nan 0.000 0.471 38 K N 2.869 123.345 120.400 0.127 0.000 2.244 38 K HA 0.242 4.562 4.320 0.000 0.000 0.200 38 K C 0.247 176.886 176.600 0.064 0.000 1.052 38 K CA 0.453 56.788 56.287 0.081 0.000 0.980 38 K CB 0.504 33.046 32.500 0.070 0.000 0.838 38 K HN 0.635 nan 8.250 nan 0.000 0.481 39 Q N -0.688 119.159 119.800 0.078 0.000 2.379 39 Q HA 0.626 4.966 4.340 0.000 0.000 0.278 39 Q C -1.782 174.265 176.000 0.079 0.000 1.068 39 Q CA -0.753 55.086 55.803 0.060 0.000 0.816 39 Q CB 2.826 31.590 28.738 0.043 0.000 1.387 39 Q HN 0.159 nan 8.270 nan 0.000 0.413 40 A N 1.048 123.904 122.820 0.060 0.000 2.547 40 A HA 0.824 5.144 4.320 0.000 0.000 0.297 40 A C -1.145 176.466 177.584 0.045 0.000 1.056 40 A CA -0.463 51.621 52.037 0.077 0.000 0.688 40 A CB 1.737 20.789 19.000 0.086 0.000 1.282 40 A HN 0.700 nan 8.150 nan 0.000 0.400 41 S N 1.284 117.010 115.700 0.043 0.000 2.607 41 S HA 0.872 5.342 4.470 0.000 0.000 0.273 41 S C -0.748 173.796 174.600 -0.094 0.000 1.148 41 S CA -0.639 57.546 58.200 -0.025 0.000 0.833 41 S CB 1.784 64.966 63.200 -0.032 0.000 1.130 41 S HN 1.249 nan 8.310 nan 0.000 0.470 42 M N 1.257 120.731 119.600 -0.210 0.000 2.386 42 M HA 0.481 4.961 4.480 0.000 0.000 0.293 42 M C -1.843 174.277 176.300 -0.299 0.000 1.120 42 M CA -0.147 54.902 55.300 -0.419 0.000 0.909 42 M CB 2.236 34.393 32.600 -0.739 0.000 1.661 42 M HN 0.954 nan 8.290 nan 0.000 0.452 43 E N 2.178 122.226 120.200 -0.254 0.000 2.171 43 E HA 0.217 4.567 4.350 0.000 0.000 0.271 43 E C -1.462 175.050 176.600 -0.147 0.000 0.916 43 E CA -0.608 55.698 56.400 -0.157 0.000 0.774 43 E CB 1.701 31.351 29.700 -0.083 0.000 1.128 43 E HN 0.461 nan 8.360 nan 0.000 0.403 44 D N 3.605 123.928 120.400 -0.129 0.000 2.313 44 D HA 0.228 4.868 4.640 0.000 0.000 0.239 44 D C -0.828 175.483 176.300 0.019 0.000 1.142 44 D CA -0.272 53.705 54.000 -0.038 0.000 0.847 44 D CB 0.495 41.252 40.800 -0.073 0.000 1.082 44 D HN 0.370 nan 8.370 nan 0.000 0.480 45 I N 6.356 126.967 120.570 0.068 0.000 2.371 45 I HA 0.182 4.353 4.170 0.000 0.000 0.282 45 I C -1.446 174.702 176.117 0.051 0.000 1.031 45 I CA -2.041 59.286 61.300 0.045 0.000 1.180 45 I CB 1.837 39.860 38.000 0.038 0.000 1.336 45 I HN 0.174 nan 8.210 nan 0.000 0.467 46 P HA -0.213 nan 4.420 nan 0.000 0.217 46 P C 1.512 178.828 177.300 0.027 0.000 1.162 46 P CA 1.440 64.559 63.100 0.032 0.000 0.901 46 P CB 0.199 31.911 31.700 0.019 0.000 0.793 47 G N -2.391 106.423 108.800 0.023 0.000 2.920 47 G HA2 -0.089 3.871 3.960 0.000 0.000 0.208 47 G HA3 -0.089 3.871 3.960 0.000 0.000 0.208 47 G C 1.652 176.565 174.900 0.022 0.000 1.159 47 G CA 0.227 45.339 45.100 0.019 0.000 0.784 47 G HN 0.175 nan 8.290 nan 0.000 0.535 48 R N -1.203 119.315 120.500 0.029 0.000 2.306 48 R HA 0.494 4.834 4.340 0.000 0.000 0.183 48 R C 1.039 177.364 176.300 0.041 0.000 0.937 48 R CA 1.181 57.302 56.100 0.035 0.000 1.118 48 R CB 0.510 30.834 30.300 0.039 0.000 1.224 48 R HN 0.398 nan 8.270 nan 0.000 0.597 49 G N -1.313 107.519 108.800 0.054 0.000 2.302 49 G HA2 -0.006 3.954 3.960 0.000 0.000 0.264 49 G HA3 -0.006 3.954 3.960 0.000 0.000 0.264 49 G C -1.632 173.376 174.900 0.179 0.000 1.335 49 G CA -0.764 44.363 45.100 0.046 0.000 0.982 49 G HN 0.274 nan 8.290 nan 0.000 0.473 50 H N 0.695 119.832 119.070 0.112 0.000 2.519 50 H HA 0.534 5.090 4.556 -0.000 0.000 0.316 50 H C -0.098 175.307 175.328 0.129 0.000 1.065 50 H CA -0.465 55.620 56.048 0.063 0.000 1.264 50 H CB 1.786 31.591 29.762 0.071 0.000 1.413 50 H HN 0.410 nan 8.280 nan 0.000 0.465 51 K N 4.250 124.708 120.400 0.097 0.000 2.293 51 K HA 0.200 4.520 4.320 0.000 0.000 0.267 51 K C -1.381 175.199 176.600 -0.034 0.000 1.010 51 K CA -0.665 55.673 56.287 0.085 0.000 0.875 51 K CB 0.596 33.119 32.500 0.038 0.000 1.106 51 K HN 0.486 nan 8.250 nan 0.000 0.450 52 Y N 2.564 122.911 120.300 0.078 0.000 2.320 52 Y HA 0.320 4.870 4.550 -0.000 0.000 0.334 52 Y C 0.202 176.118 175.900 0.026 0.000 1.055 52 Y CA -0.601 57.531 58.100 0.053 0.000 1.143 52 Y CB 1.315 39.824 38.460 0.083 0.000 1.193 52 Y HN 0.415 nan 8.280 nan 0.000 0.477 53 R N 3.262 123.842 120.500 0.133 0.000 2.338 53 R HA 0.679 5.019 4.340 0.000 0.000 0.317 53 R C -1.626 174.751 176.300 0.129 0.000 0.968 53 R CA -0.298 55.860 56.100 0.097 0.000 0.849 53 R CB 0.644 30.967 30.300 0.039 0.000 1.128 53 R HN 0.645 nan 8.270 nan 0.000 0.448 54 L N 2.896 124.211 121.223 0.152 0.000 2.401 54 L HA 0.585 4.925 4.340 0.000 0.000 0.266 54 L C -0.501 176.485 176.870 0.193 0.000 0.991 54 L CA -0.911 54.062 54.840 0.222 0.000 0.818 54 L CB 2.287 44.548 42.059 0.337 0.000 1.321 54 L HN 0.354 nan 8.230 nan 0.000 0.413 55 K N 3.633 124.141 120.400 0.180 0.000 2.413 55 K HA 0.712 5.032 4.320 0.000 0.000 0.257 55 K C -1.412 175.295 176.600 0.179 0.000 0.946 55 K CA -0.499 55.824 56.287 0.061 0.000 0.823 55 K CB 2.344 34.856 32.500 0.021 0.000 1.109 55 K HN 0.481 nan 8.250 nan 0.000 0.427 56 F N -0.887 119.081 119.950 0.029 0.000 2.668 56 F HA 0.690 5.217 4.527 0.000 0.000 0.309 56 F C -1.166 174.664 175.800 0.050 0.000 1.117 56 F CA -1.458 56.561 58.000 0.033 0.000 0.951 56 F CB 1.016 40.030 39.000 0.023 0.000 1.323 56 F HN 0.392 nan 8.300 nan 0.000 0.451 57 A N 1.852 124.818 122.820 0.242 0.000 2.301 57 A HA 0.763 5.083 4.320 0.000 0.000 0.298 57 A C -0.458 177.279 177.584 0.255 0.000 1.185 57 A CA -0.241 51.892 52.037 0.159 0.000 0.830 57 A CB 0.677 19.747 19.000 0.116 0.000 1.112 57 A HN 1.652 nan 8.150 nan 0.000 0.508 58 V N 0.035 120.072 119.914 0.205 0.000 2.960 58 V HA 0.815 4.935 4.120 0.000 0.000 0.315 58 V C -0.564 175.654 176.094 0.206 0.000 1.087 58 V CA -0.787 61.666 62.300 0.255 0.000 0.982 58 V CB 1.746 33.753 31.823 0.308 0.000 1.039 58 V HN 0.880 nan 8.190 nan 0.000 0.437 59 E N 1.018 121.353 120.200 0.225 0.000 2.272 59 E HA 0.349 4.699 4.350 0.000 0.000 0.269 59 E C -1.278 175.400 176.600 0.129 0.000 0.877 59 E CA -0.759 55.733 56.400 0.153 0.000 0.755 59 E CB 2.478 32.221 29.700 0.071 0.000 1.192 59 E HN 0.803 nan 8.360 nan 0.000 0.422 60 E N 3.708 123.895 120.200 -0.021 0.000 2.217 60 E HA 0.052 4.402 4.350 0.000 0.000 0.279 60 E C 0.520 177.009 176.600 -0.184 0.000 1.068 60 E CA -0.011 56.179 56.400 -0.349 0.000 0.882 60 E CB 0.572 29.989 29.700 -0.471 0.000 1.039 60 E HN 0.640 nan 8.360 nan 0.000 0.418 61 I N 2.188 122.652 120.570 -0.177 0.000 3.728 61 I HA 0.088 4.258 4.170 0.000 0.000 0.307 61 I C 1.344 177.401 176.117 -0.100 0.000 1.276 61 I CA 0.007 61.245 61.300 -0.102 0.000 1.285 61 I CB 0.138 38.087 38.000 -0.084 0.000 1.038 61 I HN 0.325 nan 8.210 nan 0.000 0.445 62 I N 0.955 121.432 120.570 -0.156 0.000 2.429 62 I HA -0.082 4.088 4.170 0.000 0.000 0.247 62 I C 2.322 178.402 176.117 -0.061 0.000 1.099 62 I CA 1.165 62.366 61.300 -0.164 0.000 1.422 62 I CB -0.121 37.706 38.000 -0.289 0.000 1.112 62 I HN 0.239 nan 8.210 nan 0.000 0.430 63 Q N 0.440 120.207 119.800 -0.055 0.000 2.378 63 Q HA 0.097 4.437 4.340 0.000 0.000 0.216 63 Q C 0.054 176.038 176.000 -0.026 0.000 0.892 63 Q CA 0.038 55.830 55.803 -0.018 0.000 0.931 63 Q CB 0.607 29.340 28.738 -0.009 0.000 1.086 63 Q HN 0.273 nan 8.270 nan 0.000 0.528 64 K N -0.287 120.085 120.400 -0.047 0.000 3.281 64 K HA -0.285 4.035 4.320 0.000 0.000 0.295 64 K C 0.692 177.279 176.600 -0.021 0.000 1.233 64 K CA 0.857 57.125 56.287 -0.032 0.000 0.866 64 K CB -1.312 31.179 32.500 -0.015 0.000 1.265 64 K HN 0.322 nan 8.250 nan 0.000 0.482 65 Q N 0.115 119.898 119.800 -0.028 0.000 2.287 65 Q HA 0.086 4.426 4.340 0.000 0.000 0.201 65 Q C 0.464 176.456 176.000 -0.014 0.000 0.946 65 Q CA 0.578 56.371 55.803 -0.017 0.000 0.868 65 Q CB 0.579 29.308 28.738 -0.016 0.000 0.967 65 Q HN 0.149 nan 8.270 nan 0.000 0.516 66 V N 2.690 122.591 119.914 -0.022 0.000 2.470 66 V HA 0.105 4.225 4.120 0.000 0.000 0.276 66 V C -0.305 175.802 176.094 0.021 0.000 1.040 66 V CA 0.319 62.617 62.300 -0.004 0.000 1.008 66 V CB 0.572 32.399 31.823 0.008 0.000 0.990 66 V HN 0.156 nan 8.190 nan 0.000 0.477 67 K N 4.421 124.829 120.400 0.014 0.000 2.579 67 K HA 0.753 5.073 4.320 0.000 0.000 0.250 67 K C -1.438 175.166 176.600 0.005 0.000 0.952 67 K CA -0.430 55.873 56.287 0.027 0.000 0.857 67 K CB 2.376 34.891 32.500 0.025 0.000 1.123 67 K HN 0.431 nan 8.250 nan 0.000 0.433 68 V N 2.132 122.044 119.914 -0.004 0.000 2.971 68 V HA 0.309 4.429 4.120 0.000 0.000 0.309 68 V C -0.839 175.253 176.094 -0.003 0.000 1.130 68 V CA -1.165 61.112 62.300 -0.038 0.000 0.964 68 V CB 2.441 34.167 31.823 -0.162 0.000 1.029 68 V HN 0.697 nan 8.190 nan 0.000 0.427 69 N N 0.959 119.661 118.700 0.003 0.000 2.530 69 N HA 0.479 5.219 4.740 0.000 0.000 0.277 69 N C -0.726 174.766 175.510 -0.030 0.000 1.168 69 N CA -0.104 52.931 53.050 -0.025 0.000 0.979 69 N CB 1.568 40.038 38.487 -0.027 0.000 1.141 69 N HN 0.779 nan 8.380 nan 0.000 0.459 70 C N 0.893 120.037 119.300 -0.260 0.000 2.547 70 C HA 0.588 5.048 4.460 0.000 0.000 0.313 70 C C -0.373 174.273 174.990 -0.573 0.000 1.191 70 C CA -0.310 58.459 59.018 -0.414 0.000 1.474 70 C CB 0.669 28.003 27.740 -0.675 0.000 2.081 70 C HN 0.675 nan 8.230 nan 0.000 0.476 71 T N 4.310 118.673 114.554 -0.318 0.000 2.779 71 T HA 0.771 5.121 4.350 0.000 0.000 0.280 71 T C -0.215 174.414 174.700 -0.120 0.000 0.987 71 T CA -0.134 61.846 62.100 -0.200 0.000 0.966 71 T CB 1.326 70.129 68.868 -0.108 0.000 0.933 71 T HN 1.148 nan 8.240 nan 0.000 0.442 72 A N 3.229 126.047 122.820 -0.004 0.000 2.498 72 A HA 0.786 5.106 4.320 0.000 0.000 0.298 72 A C -1.018 176.613 177.584 0.078 0.000 1.075 72 A CA -0.894 51.195 52.037 0.087 0.000 0.714 72 A CB 1.498 20.647 19.000 0.249 0.000 1.299 72 A HN 0.744 nan 8.150 nan 0.000 0.407 73 E N 0.302 120.517 120.200 0.027 0.000 2.210 73 E HA 0.556 4.906 4.350 0.000 0.000 0.266 73 E C -1.543 175.038 176.600 -0.032 0.000 0.883 73 E CA -0.720 55.690 56.400 0.017 0.000 0.761 73 E CB 2.441 32.137 29.700 -0.006 0.000 1.156 73 E HN 0.328 nan 8.360 nan 0.000 0.412 74 V N 4.337 124.253 119.914 0.003 0.000 2.443 74 V HA 0.298 4.418 4.120 0.000 0.000 0.293 74 V C -0.599 175.482 176.094 -0.022 0.000 1.021 74 V CA -0.674 61.565 62.300 -0.102 0.000 0.848 74 V CB 1.552 33.248 31.823 -0.212 0.000 0.998 74 V HN 0.587 nan 8.190 nan 0.000 0.424 75 L N 5.947 127.132 121.223 -0.062 0.000 2.276 75 L HA 0.587 4.927 4.340 0.000 0.000 0.286 75 L C -1.173 175.708 176.870 0.019 0.000 1.024 75 L CA -0.485 54.384 54.840 0.048 0.000 0.826 75 L CB 0.812 42.899 42.059 0.046 0.000 1.211 75 L HN 0.575 nan 8.230 nan 0.000 0.422 76 Y N 5.943 126.326 120.300 0.140 0.000 2.336 76 Y HA 0.345 4.895 4.550 0.000 0.000 0.335 76 Y C -1.908 174.011 175.900 0.031 0.000 1.046 76 Y CA -2.190 55.960 58.100 0.083 0.000 1.198 76 Y CB 0.478 38.994 38.460 0.094 0.000 1.182 76 Y HN 0.519 nan 8.280 nan 0.000 0.502 77 P HA 0.080 nan 4.420 nan 0.000 0.272 77 P C -0.430 176.884 177.300 0.024 0.000 1.230 77 P CA -0.347 62.797 63.100 0.073 0.000 0.788 77 P CB 0.675 32.407 31.700 0.054 0.000 0.949 78 S N 0.202 115.894 115.700 -0.013 0.000 2.566 78 S HA 0.065 4.535 4.470 0.000 0.000 0.280 78 S C 0.228 174.807 174.600 -0.036 0.000 1.343 78 S CA 0.046 58.213 58.200 -0.055 0.000 1.036 78 S CB -0.617 62.563 63.200 -0.034 0.000 0.866 78 S HN 0.435 nan 8.310 nan 0.000 0.526 79 T N 2.224 116.745 114.554 -0.054 0.000 2.934 79 T HA 0.414 4.764 4.350 0.000 0.000 0.306 79 T C 1.515 176.207 174.700 -0.015 0.000 1.042 79 T CA 0.695 62.777 62.100 -0.031 0.000 1.145 79 T CB 0.327 69.173 68.868 -0.036 0.000 0.982 79 T HN 1.069 nan 8.240 nan 0.000 0.544 80 G N 2.217 111.014 108.800 -0.005 0.000 2.213 80 G HA2 -0.194 3.766 3.960 0.000 0.000 0.226 80 G HA3 -0.194 3.766 3.960 0.000 0.000 0.226 80 G C 0.021 174.923 174.900 0.003 0.000 0.992 80 G CA -0.335 44.764 45.100 -0.000 0.000 0.632 80 G HN 0.702 nan 8.290 nan 0.000 0.511 81 Q N 0.156 119.959 119.800 0.005 0.000 2.260 81 Q HA 0.509 4.849 4.340 0.000 0.000 0.242 81 Q C -0.308 175.698 176.000 0.009 0.000 0.932 81 Q CA -0.347 55.461 55.803 0.009 0.000 0.891 81 Q CB 1.073 29.818 28.738 0.012 0.000 1.222 81 Q HN 0.196 nan 8.270 nan 0.000 0.453 82 E N 2.190 122.395 120.200 0.007 0.000 2.947 82 E HA 0.137 4.487 4.350 0.000 0.000 0.229 82 E C -0.829 175.767 176.600 -0.006 0.000 1.158 82 E CA -0.065 56.336 56.400 0.003 0.000 1.441 82 E CB 0.557 30.260 29.700 0.004 0.000 1.414 82 E HN 0.648 nan 8.360 nan 0.000 0.432 83 T N -2.845 111.704 114.554 -0.008 0.000 2.906 83 T HA 0.736 5.086 4.350 0.000 0.000 0.295 83 T C 0.115 174.787 174.700 -0.047 0.000 1.061 83 T CA -0.943 61.144 62.100 -0.021 0.000 1.000 83 T CB 2.211 71.083 68.868 0.007 0.000 1.103 83 T HN 0.068 nan 8.240 nan 0.000 0.486 84 A N 2.227 124.981 122.820 -0.111 0.000 2.351 84 A HA 0.698 5.018 4.320 0.000 0.000 0.257 84 A C -2.380 175.188 177.584 -0.028 0.000 1.087 84 A CA -1.520 50.399 52.037 -0.196 0.000 0.798 84 A CB -0.880 17.791 19.000 -0.549 0.000 1.033 84 A HN 0.705 nan 8.150 nan 0.000 0.488 85 P HA 0.101 nan 4.420 nan 0.000 0.267 85 P C -0.606 176.817 177.300 0.205 0.000 1.201 85 P CA 0.346 63.474 63.100 0.047 0.000 0.775 85 P CB 0.336 31.982 31.700 -0.090 0.000 0.854 86 E N 0.439 120.682 120.200 0.072 0.000 2.197 86 E HA 0.427 4.777 4.350 0.000 0.000 0.281 86 E C -0.863 175.656 176.600 -0.135 0.000 0.995 86 E CA -0.787 55.642 56.400 0.048 0.000 0.808 86 E CB 1.122 30.843 29.700 0.035 0.000 1.093 86 E HN 0.090 nan 8.360 nan 0.000 0.394 87 V N 3.501 123.194 119.914 -0.368 0.000 2.709 87 V HA 0.378 4.498 4.120 0.000 0.000 0.308 87 V C -0.518 175.263 176.094 -0.521 0.000 1.062 87 V CA -1.048 60.887 62.300 -0.608 0.000 0.901 87 V CB 1.881 32.972 31.823 -1.219 0.000 1.003 87 V HN 0.643 nan 8.190 nan 0.000 0.425 88 N N 3.599 122.149 118.700 -0.250 0.000 2.240 88 N HA 0.759 5.499 4.740 0.000 0.000 0.302 88 N C -1.111 174.395 175.510 -0.008 0.000 1.106 88 N CA -0.313 52.660 53.050 -0.128 0.000 0.778 88 N CB 2.978 41.398 38.487 -0.112 0.000 1.431 88 N HN 0.688 nan 8.380 nan 0.000 0.479 89 F N -1.463 118.374 119.950 -0.189 0.000 2.645 89 F HA 0.759 5.286 4.527 -0.000 0.000 0.310 89 F C -0.815 174.818 175.800 -0.278 0.000 1.102 89 F CA -0.888 56.967 58.000 -0.241 0.000 0.952 89 F CB 1.492 40.315 39.000 -0.295 0.000 1.326 89 F HN 0.335 nan 8.300 nan 0.000 0.456 90 T N -0.417 113.964 114.554 -0.288 0.000 2.912 90 T HA 0.676 5.026 4.350 0.000 0.000 0.299 90 T C -1.333 173.243 174.700 -0.207 0.000 1.052 90 T CA -0.528 61.368 62.100 -0.339 0.000 0.996 90 T CB 1.445 70.186 68.868 -0.211 0.000 1.070 90 T HN 0.496 nan 8.240 nan 0.000 0.465 91 F N 1.352 121.297 119.950 -0.009 0.000 2.396 91 F HA 0.525 5.052 4.527 0.000 0.000 0.343 91 F C 0.785 176.551 175.800 -0.056 0.000 1.104 91 F CA -1.033 56.945 58.000 -0.037 0.000 1.161 91 F CB 1.144 40.135 39.000 -0.015 0.000 1.146 91 F HN 0.608 nan 8.300 nan 0.000 0.522 92 E N 1.561 121.855 120.200 0.157 0.000 2.063 92 E HA 0.607 4.957 4.350 0.000 0.000 0.265 92 E C 0.127 176.756 176.600 0.048 0.000 0.919 92 E CA -0.329 56.110 56.400 0.065 0.000 0.756 92 E CB 1.059 30.770 29.700 0.018 0.000 1.120 92 E HN 0.831 nan 8.360 nan 0.000 0.414 93 G N 1.787 110.612 108.800 0.041 0.000 2.347 93 G HA2 -0.083 3.877 3.960 0.000 0.000 0.477 93 G HA3 -0.083 3.877 3.960 0.000 0.000 0.477 93 G C -1.271 173.633 174.900 0.007 0.000 1.349 93 G CA -1.093 44.015 45.100 0.013 0.000 1.000 93 G HN 0.274 nan 8.290 nan 0.000 0.605 94 E N 0.716 120.914 120.200 -0.004 0.000 2.166 94 E HA 0.328 4.678 4.350 0.000 0.000 0.279 94 E C 1.544 178.128 176.600 -0.027 0.000 1.095 94 E CA 0.495 56.893 56.400 -0.003 0.000 0.888 94 E CB 0.911 30.612 29.700 0.001 0.000 1.041 94 E HN 0.727 nan 8.360 nan 0.000 0.414 95 T N 1.381 115.917 114.554 -0.030 0.000 3.219 95 T HA 0.276 4.626 4.350 0.000 0.000 0.249 95 T C 0.936 175.641 174.700 0.009 0.000 1.099 95 T CA 0.376 62.437 62.100 -0.065 0.000 0.988 95 T CB -0.066 68.725 68.868 -0.128 0.000 0.999 95 T HN 0.598 nan 8.240 nan 0.000 0.550 96 G N 1.243 110.050 108.800 0.011 0.000 2.593 96 G HA2 -0.210 3.750 3.960 0.000 0.000 0.237 96 G HA3 -0.210 3.750 3.960 0.000 0.000 0.237 96 G C -0.637 174.280 174.900 0.028 0.000 1.312 96 G CA -0.162 44.947 45.100 0.015 0.000 0.896 96 G HN 0.742 nan 8.290 nan 0.000 0.574 97 K N 0.333 120.746 120.400 0.022 0.000 2.156 97 K HA 0.429 4.749 4.320 0.000 0.000 0.250 97 K C 0.352 176.971 176.600 0.032 0.000 0.955 97 K CA -0.449 55.852 56.287 0.024 0.000 0.855 97 K CB 0.575 33.082 32.500 0.012 0.000 1.101 97 K HN 0.645 nan 8.250 nan 0.000 0.434 98 N N 3.723 122.446 118.700 0.038 0.000 2.483 98 N HA 0.068 4.808 4.740 0.000 0.000 0.264 98 N C -2.243 173.287 175.510 0.032 0.000 1.197 98 N CA -1.135 51.944 53.050 0.049 0.000 0.927 98 N CB 0.588 39.105 38.487 0.051 0.000 1.065 98 N HN 0.312 nan 8.380 nan 0.000 0.461 99 P HA 0.102 nan 4.420 nan 0.000 0.218 99 P C -0.583 176.721 177.300 0.006 0.000 1.793 99 P CA -0.045 63.056 63.100 0.002 0.000 0.941 99 P CB 0.320 32.030 31.700 0.016 0.000 1.919 100 D N 0.679 121.087 120.400 0.013 0.000 2.117 100 D HA -0.180 4.460 4.640 0.000 0.000 0.198 100 D C 1.750 178.057 176.300 0.011 0.000 0.982 100 D CA 1.264 55.276 54.000 0.020 0.000 0.828 100 D CB -0.132 40.667 40.800 -0.001 0.000 0.967 100 D HN 0.436 nan 8.370 nan 0.000 0.464 101 E N 0.985 121.177 120.200 -0.013 0.000 2.058 101 E HA -0.231 4.119 4.350 0.000 0.000 0.194 101 E C 1.655 178.245 176.600 -0.017 0.000 0.997 101 E CA 1.323 57.716 56.400 -0.012 0.000 0.801 101 E CB 0.100 29.786 29.700 -0.023 0.000 0.746 101 E HN 0.114 nan 8.360 nan 0.000 0.450 102 E N 0.806 120.938 120.200 -0.113 0.000 2.077 102 E HA -0.183 4.167 4.350 0.000 0.000 0.193 102 E C 1.890 178.479 176.600 -0.018 0.000 0.989 102 E CA 1.566 57.804 56.400 -0.271 0.000 0.800 102 E CB -0.098 29.082 29.700 -0.866 0.000 0.746 102 E HN 0.346 nan 8.360 nan 0.000 0.452 103 D N 0.063 120.546 120.400 0.137 0.000 2.144 103 D HA -0.099 4.541 4.640 0.000 0.000 0.200 103 D C 1.550 178.129 176.300 0.466 0.000 0.978 103 D CA 0.699 55.001 54.000 0.502 0.000 0.833 103 D CB -0.301 40.802 40.800 0.505 0.000 0.961 103 D HN 0.161 nan 8.370 nan 0.000 0.470 104 N N 0.079 118.909 118.700 0.216 0.000 2.188 104 N HA -0.092 4.648 4.740 0.000 0.000 0.184 104 N C 1.632 177.279 175.510 0.229 0.000 1.018 104 N CA 1.024 54.169 53.050 0.159 0.000 0.858 104 N CB 0.018 38.534 38.487 0.049 0.000 0.989 104 N HN 0.138 nan 8.380 nan 0.000 0.426 105 T N 1.028 115.706 114.554 0.207 0.000 2.708 105 T HA -0.135 4.215 4.350 0.000 0.000 0.266 105 T C 1.612 176.487 174.700 0.292 0.000 1.037 105 T CA 0.832 63.049 62.100 0.195 0.000 1.146 105 T CB -0.450 68.501 68.868 0.139 0.000 0.865 105 T HN 0.287 nan 8.240 nan 0.000 0.435 106 F N 0.360 120.448 119.950 0.229 0.000 2.095 106 F HA -0.219 4.308 4.527 0.000 0.000 0.298 106 F C 2.305 178.282 175.800 0.294 0.000 1.104 106 F CA 1.247 59.388 58.000 0.235 0.000 1.232 106 F CB -0.251 38.910 39.000 0.268 0.000 0.987 106 F HN 0.171 nan 8.300 nan 0.000 0.475 107 Y N 1.511 121.921 120.300 0.183 0.000 2.128 107 Y HA -0.289 4.261 4.550 0.000 0.000 0.284 107 Y C 2.485 178.350 175.900 -0.058 0.000 1.154 107 Y CA 1.958 60.060 58.100 0.003 0.000 1.149 107 Y CB -0.739 37.633 38.460 -0.147 0.000 0.976 107 Y HN 0.123 nan 8.280 nan 0.000 0.505 108 Q N 0.502 120.266 119.800 -0.060 0.000 2.124 108 Q HA -0.165 4.175 4.340 0.000 0.000 0.202 108 Q C 2.327 178.246 176.000 -0.135 0.000 0.977 108 Q CA 1.628 57.341 55.803 -0.151 0.000 0.850 108 Q CB -0.441 28.294 28.738 -0.004 0.000 0.901 108 Q HN 0.572 nan 8.270 nan 0.000 0.429 109 R N 0.140 120.613 120.500 -0.044 0.000 2.081 109 R HA -0.039 4.301 4.340 0.000 0.000 0.235 109 R C 2.496 178.740 176.300 -0.094 0.000 1.131 109 R CA 0.846 56.934 56.100 -0.020 0.000 0.960 109 R CB -0.375 29.980 30.300 0.092 0.000 0.856 109 R HN 0.225 nan 8.270 nan 0.000 0.436 110 L N 0.826 121.933 121.223 -0.193 0.000 2.046 110 L HA -0.187 4.153 4.340 0.000 0.000 0.208 110 L C 2.296 179.036 176.870 -0.218 0.000 1.077 110 L CA 1.226 55.933 54.840 -0.222 0.000 0.747 110 L CB -0.294 41.577 42.059 -0.314 0.000 0.896 110 L HN 0.040 nan 8.230 nan 0.000 0.432 111 K N -0.491 119.714 120.400 -0.325 0.000 2.283 111 K HA -0.001 4.319 4.320 0.000 0.000 0.202 111 K C 1.859 178.362 176.600 -0.162 0.000 1.048 111 K CA 0.782 56.896 56.287 -0.288 0.000 0.948 111 K CB -0.043 32.198 32.500 -0.431 0.000 0.742 111 K HN 0.199 nan 8.250 nan 0.000 0.458 112 S N 0.519 116.141 115.700 -0.130 0.000 2.556 112 S HA 0.214 4.684 4.470 0.000 0.000 0.216 112 S C 0.661 175.229 174.600 -0.055 0.000 0.970 112 S CA -0.188 57.966 58.200 -0.077 0.000 0.912 112 S CB 0.090 63.255 63.200 -0.059 0.000 0.790 112 S HN 0.211 nan 8.310 nan 0.000 0.504 113 M N 1.757 121.321 119.600 -0.060 0.000 2.245 113 M HA 0.128 4.608 4.480 0.000 0.000 0.344 113 M C 1.562 177.841 176.300 -0.034 0.000 1.170 113 M CA 0.085 55.360 55.300 -0.041 0.000 1.135 113 M CB 0.565 33.140 32.600 -0.042 0.000 1.574 113 M HN 0.015 nan 8.290 nan 0.000 0.452 114 K N 1.600 121.985 120.400 -0.025 0.000 2.057 114 K HA -0.071 4.249 4.320 0.000 0.000 0.206 114 K C 0.051 176.639 176.600 -0.020 0.000 1.050 114 K CA 1.248 57.523 56.287 -0.021 0.000 0.935 114 K CB 0.472 32.962 32.500 -0.015 0.000 0.715 114 K HN 0.549 nan 8.250 nan 0.000 0.439 115 E N 0.496 120.683 120.200 -0.021 0.000 2.299 115 E HA 0.329 4.679 4.350 0.000 0.000 0.265 115 E C -2.559 174.025 176.600 -0.025 0.000 0.911 115 E CA -2.724 53.664 56.400 -0.020 0.000 0.789 115 E CB 1.295 30.985 29.700 -0.017 0.000 1.246 115 E HN 0.004 nan 8.360 nan 0.000 0.427 116 P HA -0.006 nan 4.420 nan 0.000 0.266 116 P C -0.168 177.112 177.300 -0.034 0.000 1.195 116 P CA -0.413 62.669 63.100 -0.030 0.000 0.768 116 P CB 0.309 31.995 31.700 -0.024 0.000 0.838 117 L N 3.367 124.563 121.223 -0.044 0.000 2.499 117 L HA 0.068 4.408 4.340 0.000 0.000 0.273 117 L C -0.002 176.836 176.870 -0.055 0.000 1.195 117 L CA 1.096 55.906 54.840 -0.049 0.000 0.882 117 L CB -0.472 41.550 42.059 -0.062 0.000 1.133 117 L HN 0.374 nan 8.230 nan 0.000 0.483 118 E N 4.598 124.772 120.200 -0.044 0.000 2.274 118 E HA 0.757 5.107 4.350 0.000 0.000 0.269 118 E C -1.296 175.285 176.600 -0.033 0.000 0.891 118 E CA -0.703 55.672 56.400 -0.042 0.000 0.784 118 E CB 1.707 31.391 29.700 -0.028 0.000 1.225 118 E HN 0.806 nan 8.360 nan 0.000 0.412 119 A N 2.829 125.627 122.820 -0.035 0.000 2.609 119 A HA 0.670 4.990 4.320 0.000 0.000 0.291 119 A C -1.595 175.984 177.584 -0.008 0.000 1.096 119 A CA -0.823 51.202 52.037 -0.020 0.000 0.684 119 A CB 1.845 20.831 19.000 -0.023 0.000 1.282 119 A HN 0.568 nan 8.150 nan 0.000 0.412 120 Q N 0.312 120.115 119.800 0.005 0.000 2.501 120 Q HA 0.651 4.991 4.340 0.000 0.000 0.288 120 Q C -1.072 174.941 176.000 0.023 0.000 1.051 120 Q CA -1.172 54.642 55.803 0.018 0.000 0.788 120 Q CB 1.350 30.099 28.738 0.018 0.000 1.469 120 Q HN 0.616 nan 8.270 nan 0.000 0.416 121 N N 0.237 118.956 118.700 0.031 0.000 2.663 121 N HA -0.139 4.601 4.740 0.000 0.000 0.263 121 N C -1.561 173.966 175.510 0.028 0.000 1.109 121 N CA 0.872 53.940 53.050 0.029 0.000 0.701 121 N CB -1.194 37.308 38.487 0.025 0.000 0.879 121 N HN 0.646 nan 8.380 nan 0.000 0.550 122 I N 0.455 121.043 120.570 0.030 0.000 2.468 122 I HA 0.344 4.514 4.170 0.000 0.000 0.285 122 I C -2.245 173.890 176.117 0.029 0.000 1.039 122 I CA -1.818 59.491 61.300 0.015 0.000 1.074 122 I CB 2.398 40.392 38.000 -0.010 0.000 1.228 122 I HN -0.122 nan 8.210 nan 0.000 0.436 123 P HA 0.074 nan 4.420 nan 0.000 0.273 123 P C -0.923 176.398 177.300 0.035 0.000 1.250 123 P CA -0.240 62.884 63.100 0.040 0.000 0.793 123 P CB 0.444 32.182 31.700 0.062 0.000 1.011 124 D N -0.546 119.883 120.400 0.048 0.000 2.440 124 D HA 0.009 4.650 4.640 0.000 0.000 0.269 124 D C 0.557 176.844 176.300 -0.022 0.000 1.249 124 D CA -0.165 53.863 54.000 0.046 0.000 1.055 124 D CB -0.529 40.341 40.800 0.117 0.000 1.104 124 D HN 0.297 nan 8.370 nan 0.000 0.561 125 N N -1.495 117.120 118.700 -0.142 0.000 2.453 125 N HA -0.051 4.689 4.740 0.000 0.000 0.183 125 N C 0.469 175.612 175.510 -0.610 0.000 1.041 125 N CA 0.406 53.204 53.050 -0.420 0.000 0.900 125 N CB -0.166 37.946 38.487 -0.626 0.000 0.961 125 N HN 0.294 nan 8.380 nan 0.000 0.443 126 F N -0.560 119.393 119.950 0.005 0.000 2.664 126 F HA 0.322 4.849 4.527 0.000 0.000 0.303 126 F C 1.640 177.446 175.800 0.009 0.000 1.092 126 F CA -0.259 57.744 58.000 0.005 0.000 1.305 126 F CB 0.545 39.547 39.000 0.003 0.000 1.054 126 F HN -0.085 nan 8.300 nan 0.000 0.565 127 G N 0.378 109.239 108.800 0.101 0.000 2.148 127 G HA2 -0.289 3.671 3.960 0.000 0.000 0.254 127 G HA3 -0.289 3.671 3.960 0.000 0.000 0.254 127 G C 0.032 174.990 174.900 0.096 0.000 0.981 127 G CA -0.304 44.848 45.100 0.085 0.000 0.670 127 G HN 0.295 nan 8.290 nan 0.000 0.528 128 N N -0.065 118.707 118.700 0.119 0.000 2.520 128 N HA 0.441 5.181 4.740 0.000 0.000 0.273 128 N C -0.130 175.411 175.510 0.050 0.000 1.155 128 N CA 0.265 53.366 53.050 0.084 0.000 0.967 128 N CB 1.887 40.430 38.487 0.093 0.000 1.092 128 N HN 0.162 nan 8.380 nan 0.000 0.457 129 V N 1.265 121.192 119.914 0.022 0.000 2.525 129 V HA 0.189 4.309 4.120 0.000 0.000 0.299 129 V C 0.265 176.340 176.094 -0.032 0.000 1.034 129 V CA -1.008 61.282 62.300 -0.017 0.000 0.863 129 V CB 1.529 33.325 31.823 -0.044 0.000 0.999 129 V HN 0.775 nan 8.190 nan 0.000 0.423 130 S N 5.117 120.795 115.700 -0.037 0.000 2.568 130 S HA 0.234 4.704 4.470 0.000 0.000 0.282 130 S C -1.555 173.006 174.600 -0.065 0.000 1.338 130 S CA -0.600 57.577 58.200 -0.039 0.000 1.045 130 S CB 0.938 64.119 63.200 -0.031 0.000 0.873 130 S HN 0.542 nan 8.310 nan 0.000 0.516 131 P HA -0.127 nan 4.420 nan 0.000 0.217 131 P C 0.917 178.164 177.300 -0.089 0.000 1.151 131 P CA 1.388 64.449 63.100 -0.065 0.000 0.849 131 P CB -0.035 31.644 31.700 -0.035 0.000 0.787 132 E N -1.812 118.351 120.200 -0.062 0.000 2.274 132 E HA -0.043 4.307 4.350 0.000 0.000 0.194 132 E C 1.628 178.182 176.600 -0.077 0.000 0.996 132 E CA 0.957 57.328 56.400 -0.048 0.000 0.840 132 E CB -0.590 29.098 29.700 -0.020 0.000 0.772 132 E HN 0.219 nan 8.360 nan 0.000 0.491 133 M N -0.033 119.498 119.600 -0.115 0.000 2.382 133 M HA 0.108 4.588 4.480 0.000 0.000 0.247 133 M C 1.653 177.775 176.300 -0.297 0.000 1.104 133 M CA 0.788 55.998 55.300 -0.149 0.000 1.030 133 M CB -0.594 31.945 32.600 -0.101 0.000 1.424 133 M HN 0.198 nan 8.290 nan 0.000 0.486 134 T N -0.777 113.556 114.554 -0.368 0.000 2.684 134 T HA -0.129 4.221 4.350 0.000 0.000 0.267 134 T C 1.864 175.890 174.700 -1.124 0.000 1.036 134 T CA 1.216 62.936 62.100 -0.632 0.000 1.148 134 T CB -0.700 67.877 68.868 -0.486 0.000 0.863 134 T HN 0.379 nan 8.240 nan 0.000 0.436 135 L N 0.685 121.326 121.223 -0.971 0.000 2.217 135 L HA 0.022 4.362 4.340 0.000 0.000 0.211 135 L C 2.934 179.289 176.870 -0.858 0.000 1.107 135 L CA 0.498 54.603 54.840 -1.225 0.000 0.783 135 L CB -0.598 40.407 42.059 -1.757 0.000 0.919 135 L HN 0.187 nan 8.230 nan 0.000 0.442 136 V N 0.008 119.652 119.914 -0.449 0.000 2.427 136 V HA -0.268 3.852 4.120 0.000 0.000 0.248 136 V C 2.380 178.369 176.094 -0.175 0.000 1.051 136 V CA 1.439 63.686 62.300 -0.089 0.000 1.048 136 V CB -0.317 31.515 31.823 0.015 0.000 0.666 136 V HN 0.309 nan 8.190 nan 0.000 0.456 137 L N 0.039 121.011 121.223 -0.419 0.000 2.046 137 L HA -0.168 4.172 4.340 0.000 0.000 0.208 137 L C 2.393 178.725 176.870 -0.895 0.000 1.077 137 L CA 2.077 56.555 54.840 -0.603 0.000 0.747 137 L CB -0.877 40.777 42.059 -0.676 0.000 0.896 137 L HN 0.457 nan 8.230 nan 0.000 0.432 138 H N -1.708 116.839 119.070 -0.872 0.000 2.353 138 H HA -0.182 4.374 4.556 0.000 0.000 0.300 138 H C 2.065 177.192 175.328 -0.335 0.000 1.090 138 H CA 1.111 56.753 56.048 -0.677 0.000 1.327 138 H CB -0.050 29.414 29.762 -0.497 0.000 1.383 138 H HN 0.324 nan 8.280 nan 0.000 0.508 139 L N 1.270 122.366 121.223 -0.213 0.000 2.046 139 L HA -0.114 4.226 4.340 0.000 0.000 0.208 139 L C 2.484 179.284 176.870 -0.118 0.000 1.077 139 L CA 1.679 56.436 54.840 -0.138 0.000 0.747 139 L CB -0.790 41.188 42.059 -0.135 0.000 0.896 139 L HN 0.219 nan 8.230 nan 0.000 0.432 140 A N -1.075 121.578 122.820 -0.279 0.000 1.940 140 A HA -0.225 4.095 4.320 0.000 0.000 0.219 140 A C 2.021 179.552 177.584 -0.089 0.000 1.176 140 A CA 1.810 53.547 52.037 -0.499 0.000 0.631 140 A CB -1.144 17.475 19.000 -0.635 0.000 0.814 140 A HN 0.675 nan 8.150 nan 0.000 0.446 141 W N -0.067 121.172 121.300 -0.101 0.000 2.358 141 W HA -0.096 4.565 4.660 0.000 0.000 0.303 141 W C 2.348 178.870 176.519 0.004 0.000 1.208 141 W CA 0.936 58.257 57.345 -0.041 0.000 1.274 141 W CB -1.427 28.025 29.460 -0.014 0.000 1.138 141 W HN 0.181 nan 8.180 nan 0.000 0.515 142 V N 0.930 121.001 119.914 0.261 0.000 2.261 142 V HA -0.293 3.827 4.120 0.000 0.000 0.246 142 V C 2.529 178.805 176.094 0.302 0.000 1.047 142 V CA 2.558 65.008 62.300 0.250 0.000 1.015 142 V CB -1.632 30.313 31.823 0.204 0.000 0.642 142 V HN 0.134 nan 8.190 nan 0.000 0.446 143 A N -1.324 121.622 122.820 0.209 0.000 1.898 143 A HA -0.273 4.047 4.320 0.000 0.000 0.216 143 A C 2.359 179.989 177.584 0.076 0.000 1.181 143 A CA 1.934 54.086 52.037 0.192 0.000 0.620 143 A CB -1.221 17.828 19.000 0.081 0.000 0.819 143 A HN 0.595 nan 8.150 nan 0.000 0.442 144 C N -0.281 119.036 119.300 0.029 0.000 2.419 144 C HA 0.023 4.483 4.460 0.000 0.000 0.283 144 C C 2.858 177.838 174.990 -0.016 0.000 1.373 144 C CA 0.761 59.761 59.018 -0.030 0.000 1.781 144 C CB -1.745 25.994 27.740 -0.001 0.000 1.886 144 C HN 0.648 nan 8.230 nan 0.000 0.520 145 G N -1.196 107.658 108.800 0.090 0.000 2.469 145 G HA2 -0.310 3.650 3.960 0.000 0.000 0.219 145 G HA3 -0.310 3.650 3.960 0.000 0.000 0.219 145 G C 1.377 176.344 174.900 0.112 0.000 1.150 145 G CA 1.249 46.426 45.100 0.129 0.000 0.763 145 G HN 0.669 nan 8.290 nan 0.000 0.561 146 Y N 1.188 121.352 120.300 -0.227 0.000 2.145 146 Y HA -0.105 4.445 4.550 0.000 0.000 0.286 146 Y C 2.617 178.362 175.900 -0.258 0.000 1.145 146 Y CA 1.140 59.002 58.100 -0.396 0.000 1.148 146 Y CB -0.075 37.668 38.460 -1.195 0.000 0.981 146 Y HN 0.101 nan 8.280 nan 0.000 0.507 147 I N 0.485 120.874 120.570 -0.302 0.000 2.163 147 I HA -0.325 3.845 4.170 0.000 0.000 0.243 147 I C 2.490 178.249 176.117 -0.596 0.000 1.085 147 I CA 1.639 62.603 61.300 -0.560 0.000 1.347 147 I CB -1.318 36.282 38.000 -0.666 0.000 1.044 147 I HN 0.360 nan 8.210 nan 0.000 0.408 148 I N -0.721 119.630 120.570 -0.366 0.000 2.286 148 I HA -0.290 3.880 4.170 0.000 0.000 0.245 148 I C 2.567 178.657 176.117 -0.046 0.000 1.104 148 I CA 1.107 62.272 61.300 -0.226 0.000 1.397 148 I CB -0.471 37.491 38.000 -0.063 0.000 1.072 148 I HN 0.347 nan 8.210 nan 0.000 0.417 149 W N 2.256 123.452 121.300 -0.174 0.000 2.317 149 W HA -0.273 4.387 4.660 -0.000 0.000 0.318 149 W C 2.488 178.904 176.519 -0.172 0.000 1.227 149 W CA 1.486 58.764 57.345 -0.111 0.000 1.269 149 W CB -0.742 28.709 29.460 -0.015 0.000 1.155 149 W HN 0.100 nan 8.180 nan 0.000 0.484 150 Q N -0.125 119.240 119.800 -0.725 0.000 2.181 150 Q HA -0.156 4.184 4.340 0.000 0.000 0.205 150 Q C 1.475 177.214 176.000 -0.436 0.000 0.980 150 Q CA 1.630 56.900 55.803 -0.889 0.000 0.862 150 Q CB -0.749 27.381 28.738 -1.013 0.000 0.905 150 Q HN 0.557 nan 8.270 nan 0.000 0.429 151 N N -0.010 118.506 118.700 -0.306 0.000 2.203 151 N HA 0.069 4.809 4.740 0.000 0.000 0.207 151 N C -0.325 175.254 175.510 0.115 0.000 1.130 151 N CA 0.007 52.988 53.050 -0.116 0.000 0.861 151 N CB 0.804 39.140 38.487 -0.251 0.000 1.005 151 N HN -0.054 nan 8.380 nan 0.000 0.507 152 S N 0.654 116.423 115.700 0.114 0.000 2.565 152 S HA 0.339 4.809 4.470 0.000 0.000 0.274 152 S C 0.774 175.518 174.600 0.240 0.000 1.309 152 S CA -0.293 58.042 58.200 0.226 0.000 1.043 152 S CB 1.475 64.803 63.200 0.212 0.000 0.939 152 S HN 0.382 nan 8.310 nan 0.000 0.504 153 T N -0.557 114.123 114.554 0.211 0.000 2.804 153 T HA 0.444 4.794 4.350 0.000 0.000 0.290 153 T C 0.525 175.146 174.700 -0.131 0.000 1.099 153 T CA -0.892 61.300 62.100 0.154 0.000 1.011 153 T CB 0.901 69.788 68.868 0.030 0.000 1.291 153 T HN 0.414 nan 8.240 nan 0.000 0.523 154 E N -0.198 119.654 120.200 -0.580 0.000 2.267 154 E HA -0.122 4.228 4.350 0.000 0.000 0.197 154 E C 0.735 177.179 176.600 -0.261 0.000 0.998 154 E CA 1.064 57.099 56.400 -0.609 0.000 0.830 154 E CB -0.027 29.354 29.700 -0.532 0.000 0.751 154 E HN 0.632 nan 8.360 nan 0.000 0.491 155 D N -0.013 120.278 120.400 -0.180 0.000 2.339 155 D HA -0.021 4.620 4.640 0.000 0.000 0.217 155 D C -0.027 176.178 176.300 -0.159 0.000 1.050 155 D CA 0.247 54.165 54.000 -0.136 0.000 0.856 155 D CB 0.384 41.128 40.800 -0.093 0.000 0.922 155 D HN 0.109 nan 8.370 nan 0.000 0.518 156 T N -3.696 110.748 114.554 -0.183 0.000 2.950 156 T HA 0.462 4.812 4.350 0.000 0.000 0.288 156 T C -0.867 173.710 174.700 -0.204 0.000 1.035 156 T CA -0.872 61.042 62.100 -0.310 0.000 1.028 156 T CB 1.748 70.317 68.868 -0.498 0.000 1.109 156 T HN 0.010 nan 8.240 nan 0.000 0.514 157 W N 2.326 123.305 121.300 -0.534 0.000 1.660 157 W HA 0.371 5.031 4.660 -0.000 0.000 0.312 157 W C -2.318 174.007 176.519 -0.323 0.000 0.987 157 W CA -2.201 54.944 57.345 -0.333 0.000 1.268 157 W CB -0.292 28.998 29.460 -0.283 0.000 1.360 157 W HN 0.788 nan 8.180 nan 0.000 0.352 158 Y N 3.640 124.027 120.300 0.144 0.000 2.304 158 Y HA 0.397 4.947 4.550 0.000 0.000 0.328 158 Y C 1.010 176.913 175.900 0.004 0.000 1.123 158 Y CA 0.181 58.289 58.100 0.014 0.000 1.218 158 Y CB 1.074 39.516 38.460 -0.029 0.000 1.207 158 Y HN -0.195 nan 8.280 nan 0.000 0.495 159 K N 3.854 124.343 120.400 0.148 0.000 2.375 159 K HA 0.366 4.686 4.320 0.000 0.000 0.249 159 K C -0.923 175.729 176.600 0.086 0.000 0.942 159 K CA -0.969 55.358 56.287 0.067 0.000 0.806 159 K CB 2.659 35.173 32.500 0.024 0.000 1.227 159 K HN 0.737 nan 8.250 nan 0.000 0.430 160 M N 3.407 123.029 119.600 0.037 0.000 2.120 160 M HA 0.057 4.537 4.480 0.000 0.000 0.354 160 M C 0.438 176.808 176.300 0.117 0.000 1.287 160 M CA -0.178 55.174 55.300 0.087 0.000 1.103 160 M CB 0.840 33.516 32.600 0.127 0.000 1.623 160 M HN 0.374 nan 8.290 nan 0.000 0.471 161 V N 4.663 124.649 119.914 0.122 0.000 2.346 161 V HA -0.019 4.101 4.120 0.000 0.000 0.244 161 V C 0.507 176.675 176.094 0.124 0.000 1.037 161 V CA 1.601 63.959 62.300 0.098 0.000 1.029 161 V CB -0.588 31.273 31.823 0.064 0.000 0.663 161 V HN 0.945 nan 8.190 nan 0.000 0.454 162 K N -1.175 119.303 120.400 0.130 0.000 2.685 162 K HA 0.392 4.712 4.320 0.000 0.000 0.290 162 K C -1.565 175.100 176.600 0.110 0.000 1.018 162 K CA -0.902 55.455 56.287 0.117 0.000 0.860 162 K CB 1.109 33.654 32.500 0.075 0.000 1.498 162 K HN -0.003 nan 8.250 nan 0.000 0.390 163 I N 2.591 123.219 120.570 0.097 0.000 2.396 163 I HA 0.008 4.178 4.170 0.000 0.000 0.289 163 I C 1.605 177.783 176.117 0.101 0.000 1.056 163 I CA -0.155 61.221 61.300 0.126 0.000 1.365 163 I CB 1.344 39.437 38.000 0.155 0.000 1.407 163 I HN 0.753 nan 8.210 nan 0.000 0.509 164 Q N 4.590 124.455 119.800 0.107 0.000 2.008 164 Q HA -0.042 4.298 4.340 0.000 0.000 0.196 164 Q C 0.239 176.281 176.000 0.070 0.000 0.973 164 Q CA 1.266 57.116 55.803 0.078 0.000 0.826 164 Q CB 0.436 29.220 28.738 0.077 0.000 0.894 164 Q HN 0.814 nan 8.270 nan 0.000 0.439 165 T N -2.301 112.304 114.554 0.085 0.000 2.900 165 T HA 0.625 4.975 4.350 0.000 0.000 0.303 165 T C -1.240 173.489 174.700 0.049 0.000 1.142 165 T CA -0.863 61.269 62.100 0.053 0.000 1.007 165 T CB 1.940 70.829 68.868 0.035 0.000 1.156 165 T HN 0.052 nan 8.240 nan 0.000 0.490 166 V N 1.058 120.953 119.914 -0.032 0.000 2.760 166 V HA 0.842 4.962 4.120 0.000 0.000 0.309 166 V C -1.477 174.525 176.094 -0.152 0.000 1.077 166 V CA -0.730 61.462 62.300 -0.179 0.000 0.910 166 V CB 1.826 33.427 31.823 -0.369 0.000 1.008 166 V HN 1.165 nan 8.190 nan 0.000 0.424 167 K N 5.024 125.323 120.400 -0.168 0.000 2.535 167 K HA 0.437 4.757 4.320 0.000 0.000 0.250 167 K C -0.893 175.640 176.600 -0.112 0.000 0.948 167 K CA -0.570 55.654 56.287 -0.105 0.000 0.796 167 K CB 2.042 34.511 32.500 -0.052 0.000 1.216 167 K HN 0.883 nan 8.250 nan 0.000 0.432 168 Q N 2.927 122.672 119.800 -0.090 0.000 2.352 168 Q HA 0.225 4.565 4.340 0.000 0.000 0.260 168 Q C -1.090 174.893 176.000 -0.029 0.000 0.976 168 Q CA -0.451 55.314 55.803 -0.063 0.000 0.881 168 Q CB 1.144 29.851 28.738 -0.052 0.000 1.235 168 Q HN 0.362 nan 8.270 nan 0.000 0.419 169 V N 4.726 124.634 119.914 -0.008 0.000 2.370 169 V HA 0.185 4.306 4.120 0.000 0.000 0.283 169 V C -0.319 175.788 176.094 0.021 0.000 1.023 169 V CA -0.689 61.617 62.300 0.009 0.000 0.857 169 V CB 1.396 33.230 31.823 0.020 0.000 0.985 169 V HN 0.859 nan 8.190 nan 0.000 0.443 170 Q N 4.104 123.913 119.800 0.016 0.000 2.337 170 Q HA 0.405 4.745 4.340 0.000 0.000 0.270 170 Q C -0.263 175.757 176.000 0.033 0.000 1.002 170 Q CA 0.312 56.127 55.803 0.020 0.000 0.888 170 Q CB 0.994 29.738 28.738 0.010 0.000 1.222 170 Q HN 0.587 nan 8.270 nan 0.000 0.400 171 R N 1.360 121.888 120.500 0.047 0.000 2.807 171 R HA 0.314 4.654 4.340 0.000 0.000 0.276 171 R C 0.281 176.613 176.300 0.054 0.000 0.979 171 R CA -0.823 55.312 56.100 0.059 0.000 0.928 171 R CB 1.111 31.469 30.300 0.097 0.000 1.191 171 R HN 0.593 nan 8.270 nan 0.000 0.471 172 N N 0.923 119.652 118.700 0.048 0.000 2.446 172 N HA -0.084 4.656 4.740 0.000 0.000 0.179 172 N C -0.143 175.398 175.510 0.052 0.000 1.054 172 N CA 1.006 54.080 53.050 0.041 0.000 0.905 172 N CB 0.195 38.699 38.487 0.029 0.000 0.973 172 N HN 0.592 nan 8.380 nan 0.000 0.448 173 D N -0.524 119.923 120.400 0.077 0.000 2.560 173 D HA 0.119 4.759 4.640 0.000 0.000 0.277 173 D C 0.361 176.727 176.300 0.109 0.000 1.194 173 D CA -0.328 53.724 54.000 0.087 0.000 1.092 173 D CB 0.077 40.945 40.800 0.114 0.000 1.169 173 D HN -0.295 nan 8.370 nan 0.000 0.607 174 D N -1.700 118.743 120.400 0.073 0.000 2.349 174 D HA 0.105 4.745 4.640 0.000 0.000 0.215 174 D C -0.063 176.337 176.300 0.167 0.000 1.016 174 D CA -0.005 54.056 54.000 0.102 0.000 0.870 174 D CB -0.156 40.641 40.800 -0.005 0.000 0.917 174 D HN 0.187 nan 8.370 nan 0.000 0.524 175 F N 0.959 120.982 119.950 0.122 0.000 2.418 175 F HA 0.119 4.646 4.527 0.000 0.000 0.341 175 F C 1.112 177.028 175.800 0.192 0.000 1.120 175 F CA -0.471 57.616 58.000 0.146 0.000 1.232 175 F CB 0.830 39.850 39.000 0.033 0.000 1.175 175 F HN -0.252 nan 8.300 nan 0.000 0.569 176 I N 2.089 122.931 120.570 0.453 0.000 2.365 176 I HA 0.184 4.354 4.170 0.000 0.000 0.291 176 I C -0.102 176.198 176.117 0.304 0.000 1.004 176 I CA -0.449 61.051 61.300 0.333 0.000 1.311 176 I CB 1.097 39.326 38.000 0.382 0.000 1.401 176 I HN 0.620 nan 8.210 nan 0.000 0.491 177 E N 6.888 127.195 120.200 0.178 0.000 2.199 177 E HA 0.615 4.965 4.350 0.000 0.000 0.265 177 E C -1.735 174.899 176.600 0.056 0.000 0.882 177 E CA -0.571 55.901 56.400 0.120 0.000 0.759 177 E CB 1.559 31.303 29.700 0.074 0.000 1.148 177 E HN 0.489 nan 8.360 nan 0.000 0.412 178 L N 3.656 124.903 121.223 0.040 0.000 2.381 178 L HA 0.363 4.704 4.340 0.000 0.000 0.274 178 L C -0.807 176.009 176.870 -0.091 0.000 0.988 178 L CA -1.065 53.711 54.840 -0.106 0.000 0.824 178 L CB 1.906 43.810 42.059 -0.257 0.000 1.263 178 L HN 0.554 nan 8.230 nan 0.000 0.410 179 D N 2.711 123.037 120.400 -0.123 0.000 2.396 179 D HA 0.239 4.879 4.640 0.000 0.000 0.225 179 D C -1.165 175.108 176.300 -0.046 0.000 1.121 179 D CA 0.002 53.986 54.000 -0.027 0.000 0.853 179 D CB 0.420 41.221 40.800 0.001 0.000 1.043 179 D HN 0.154 nan 8.370 nan 0.000 0.500 180 Y N 1.514 121.841 120.300 0.045 0.000 2.361 180 Y HA 0.371 4.921 4.550 0.000 0.000 0.332 180 Y C 0.888 176.834 175.900 0.077 0.000 1.101 180 Y CA -0.604 57.529 58.100 0.056 0.000 1.137 180 Y CB 2.074 40.570 38.460 0.061 0.000 1.207 180 Y HN 0.107 nan 8.280 nan 0.000 0.463 181 T N 5.410 120.110 114.554 0.244 0.000 2.770 181 T HA 0.569 4.919 4.350 0.000 0.000 0.283 181 T C -0.395 174.424 174.700 0.198 0.000 0.988 181 T CA -0.598 61.620 62.100 0.196 0.000 0.957 181 T CB 0.051 68.995 68.868 0.126 0.000 0.930 181 T HN 0.533 nan 8.240 nan 0.000 0.443 182 I N 0.697 121.383 120.570 0.194 0.000 2.982 182 I HA 0.729 4.899 4.170 0.000 0.000 0.312 182 I C -1.192 175.018 176.117 0.156 0.000 1.041 182 I CA -1.494 59.899 61.300 0.154 0.000 1.053 182 I CB 1.513 39.577 38.000 0.106 0.000 1.248 182 I HN 0.385 nan 8.210 nan 0.000 0.471 183 L N 3.850 125.151 121.223 0.131 0.000 2.322 183 L HA 0.556 4.896 4.340 0.000 0.000 0.281 183 L C -0.654 176.297 176.870 0.135 0.000 1.014 183 L CA -0.629 54.290 54.840 0.133 0.000 0.815 183 L CB 1.779 43.899 42.059 0.101 0.000 1.247 183 L HN 0.504 nan 8.230 nan 0.000 0.421 184 L N 2.609 123.927 121.223 0.158 0.000 2.334 184 L HA 0.460 4.800 4.340 0.000 0.000 0.275 184 L C -0.166 176.857 176.870 0.255 0.000 1.036 184 L CA -0.570 54.369 54.840 0.165 0.000 0.807 184 L CB 1.503 43.613 42.059 0.085 0.000 1.231 184 L HN 0.600 nan 8.230 nan 0.000 0.438 185 H N 3.005 122.153 119.070 0.131 0.000 2.511 185 H HA 0.218 4.774 4.556 -0.000 0.000 0.328 185 H C -1.023 174.376 175.328 0.118 0.000 1.044 185 H CA -0.827 55.274 56.048 0.088 0.000 1.212 185 H CB 1.542 31.305 29.762 0.003 0.000 1.428 185 H HN 0.502 nan 8.280 nan 0.000 0.483 186 N N 5.841 124.496 118.700 -0.074 0.000 2.500 186 N HA 0.066 4.806 4.740 0.000 0.000 0.236 186 N C 0.974 176.136 175.510 -0.580 0.000 1.022 186 N CA -0.210 52.653 53.050 -0.311 0.000 0.935 186 N CB 0.269 38.629 38.487 -0.211 0.000 1.147 186 N HN 0.690 nan 8.380 nan 0.000 0.512 187 I N 2.123 122.238 120.570 -0.758 0.000 2.264 187 I HA -0.289 3.881 4.170 0.000 0.000 0.248 187 I C 2.063 177.969 176.117 -0.353 0.000 1.111 187 I CA 1.182 62.016 61.300 -0.776 0.000 1.382 187 I CB -0.121 37.242 38.000 -1.061 0.000 1.060 187 I HN 0.583 nan 8.210 nan 0.000 0.418 188 A N 0.367 123.077 122.820 -0.183 0.000 1.972 188 A HA -0.198 4.122 4.320 0.000 0.000 0.219 188 A C 2.387 179.897 177.584 -0.124 0.000 1.169 188 A CA 2.197 54.168 52.037 -0.110 0.000 0.635 188 A CB -0.522 18.417 19.000 -0.102 0.000 0.810 188 A HN 0.534 nan 8.150 nan 0.000 0.446 189 S N -3.396 112.228 115.700 -0.125 0.000 2.512 189 S HA 0.141 4.611 4.470 0.000 0.000 0.216 189 S C 0.776 175.358 174.600 -0.030 0.000 1.006 189 S CA 0.628 58.789 58.200 -0.066 0.000 0.915 189 S CB 0.263 63.438 63.200 -0.041 0.000 0.824 189 S HN 0.430 nan 8.310 nan 0.000 0.497 190 Q N 0.097 119.872 119.800 -0.041 0.000 2.406 190 Q HA -0.137 4.203 4.340 0.000 0.000 0.236 190 Q C -0.783 175.308 176.000 0.153 0.000 0.799 190 Q CA 1.217 57.073 55.803 0.089 0.000 1.286 190 Q CB -1.665 27.114 28.738 0.068 0.000 1.615 190 Q HN 0.691 nan 8.270 nan 0.000 0.621 191 E N 0.398 120.664 120.200 0.109 0.000 2.373 191 E HA 0.305 4.655 4.350 0.000 0.000 0.263 191 E C 0.660 177.386 176.600 0.210 0.000 1.073 191 E CA -0.413 56.066 56.400 0.132 0.000 0.894 191 E CB 0.722 30.485 29.700 0.106 0.000 1.008 191 E HN 0.081 nan 8.360 nan 0.000 0.420 192 I N 3.102 123.766 120.570 0.156 0.000 2.354 192 I HA 0.360 4.530 4.170 0.000 0.000 0.292 192 I C 0.208 176.414 176.117 0.148 0.000 0.989 192 I CA -0.556 60.836 61.300 0.154 0.000 1.188 192 I CB 0.528 38.577 38.000 0.083 0.000 1.342 192 I HN 0.326 nan 8.210 nan 0.000 0.457 193 I N 8.199 128.882 120.570 0.190 0.000 2.439 193 I HA 0.313 4.483 4.170 0.000 0.000 0.285 193 I C -2.364 173.878 176.117 0.207 0.000 1.021 193 I CA -1.798 59.622 61.300 0.200 0.000 1.091 193 I CB 2.518 40.698 38.000 0.301 0.000 1.242 193 I HN 0.281 nan 8.210 nan 0.000 0.439 194 P HA 0.087 nan 4.420 nan 0.000 0.278 194 P C -1.302 176.095 177.300 0.163 0.000 1.238 194 P CA -0.201 62.982 63.100 0.138 0.000 0.794 194 P CB 1.116 32.855 31.700 0.066 0.000 0.955 195 W N 2.740 124.052 121.300 0.019 0.000 3.097 195 W HA 0.189 4.849 4.660 -0.000 0.000 0.335 195 W C -1.057 175.488 176.519 0.042 0.000 1.114 195 W CA -0.297 57.055 57.345 0.012 0.000 1.231 195 W CB 2.598 32.042 29.460 -0.028 0.000 1.388 195 W HN 0.321 nan 8.180 nan 0.000 0.485 196 Q N 5.768 125.681 119.800 0.189 0.000 2.243 196 Q HA 0.527 4.867 4.340 0.000 0.000 0.252 196 Q C -0.659 175.543 176.000 0.337 0.000 0.909 196 Q CA -0.014 55.924 55.803 0.225 0.000 0.922 196 Q CB 1.678 30.493 28.738 0.130 0.000 1.215 196 Q HN 0.626 nan 8.270 nan 0.000 0.427 197 M N 1.610 121.376 119.600 0.276 0.000 2.324 197 M HA 0.436 4.916 4.480 0.000 0.000 0.288 197 M C -1.276 175.106 176.300 0.137 0.000 1.097 197 M CA -1.009 54.420 55.300 0.215 0.000 0.928 197 M CB 2.252 34.967 32.600 0.191 0.000 1.648 197 M HN 0.272 nan 8.290 nan 0.000 0.460 198 Q N 2.436 122.188 119.800 -0.080 0.000 2.331 198 Q HA 0.638 4.978 4.340 0.000 0.000 0.257 198 Q C -1.730 174.243 176.000 -0.045 0.000 0.957 198 Q CA -0.300 55.392 55.803 -0.185 0.000 0.923 198 Q CB 1.639 29.932 28.738 -0.742 0.000 1.212 198 Q HN 0.719 nan 8.270 nan 0.000 0.443 199 V N 5.732 125.708 119.914 0.105 0.000 2.495 199 V HA 0.456 4.576 4.120 0.000 0.000 0.298 199 V C -0.421 175.783 176.094 0.183 0.000 1.031 199 V CA -0.762 61.649 62.300 0.185 0.000 0.871 199 V CB 1.548 33.580 31.823 0.348 0.000 0.988 199 V HN 0.718 nan 8.190 nan 0.000 0.432 200 L N 4.100 125.427 121.223 0.173 0.000 2.307 200 L HA 0.605 4.945 4.340 0.000 0.000 0.284 200 L C -1.049 176.089 176.870 0.447 0.000 1.023 200 L CA -0.224 54.740 54.840 0.206 0.000 0.810 200 L CB 1.718 43.725 42.059 -0.087 0.000 1.231 200 L HN 0.737 nan 8.230 nan 0.000 0.423 201 W N 4.141 125.667 121.300 0.376 0.000 3.138 201 W HA 0.474 5.134 4.660 0.000 0.000 0.331 201 W C -1.368 175.386 176.519 0.391 0.000 1.166 201 W CA -0.390 57.174 57.345 0.365 0.000 1.212 201 W CB 1.102 30.719 29.460 0.261 0.000 1.399 201 W HN 0.415 nan 8.180 nan 0.000 0.514 202 H N 6.776 125.392 119.070 -0.757 0.000 2.954 202 H HA 0.274 4.830 4.556 0.000 0.000 0.361 202 H C -2.015 172.481 175.328 -1.387 0.000 1.122 202 H CA -1.781 53.572 56.048 -1.159 0.000 1.217 202 H CB 3.425 32.694 29.762 -0.820 0.000 1.776 202 H HN 0.233 nan 8.280 nan 0.000 0.533 203 P HA -0.100 nan 4.420 nan 0.000 0.222 203 P C 0.687 177.771 177.300 -0.361 0.000 1.147 203 P CA 0.995 63.595 63.100 -0.833 0.000 0.790 203 P CB 0.730 32.042 31.700 -0.647 0.000 0.780 204 Q N -1.357 118.287 119.800 -0.261 0.000 2.165 204 Q HA 0.007 4.347 4.340 0.000 0.000 0.197 204 Q C 2.053 177.873 176.000 -0.301 0.000 0.952 204 Q CA 1.392 57.031 55.803 -0.273 0.000 0.848 204 Q CB -0.811 27.672 28.738 -0.426 0.000 0.931 204 Q HN 0.347 nan 8.270 nan 0.000 0.470 205 Y N -0.890 119.350 120.300 -0.100 0.000 2.397 205 Y HA 0.303 4.853 4.550 -0.000 0.000 0.292 205 Y C 1.398 177.302 175.900 0.007 0.000 1.115 205 Y CA 0.744 58.803 58.100 -0.068 0.000 1.208 205 Y CB 0.233 38.641 38.460 -0.086 0.000 1.046 205 Y HN 0.168 nan 8.280 nan 0.000 0.552 206 G N -0.456 108.426 108.800 0.137 0.000 2.378 206 G HA2 -0.110 3.850 3.960 0.000 0.000 0.198 206 G HA3 -0.110 3.850 3.960 0.000 0.000 0.198 206 G C -0.826 174.262 174.900 0.314 0.000 1.223 206 G CA -0.515 44.696 45.100 0.185 0.000 1.088 206 G HN -0.023 nan 8.290 nan 0.000 0.530 207 T N 0.904 115.628 114.554 0.283 0.000 2.807 207 T HA 0.651 5.001 4.350 0.000 0.000 0.279 207 T C -0.241 174.562 174.700 0.171 0.000 0.993 207 T CA -0.320 61.987 62.100 0.346 0.000 0.970 207 T CB 1.780 70.853 68.868 0.341 0.000 0.950 207 T HN 0.699 nan 8.240 nan 0.000 0.441 208 K N 2.401 122.935 120.400 0.223 0.000 2.443 208 K HA 0.581 4.901 4.320 0.000 0.000 0.252 208 K C -1.283 175.397 176.600 0.134 0.000 0.933 208 K CA -0.700 55.681 56.287 0.158 0.000 0.792 208 K CB 1.612 34.130 32.500 0.031 0.000 1.185 208 K HN 0.347 nan 8.250 nan 0.000 0.425 209 V N 5.957 125.896 119.914 0.042 0.000 2.372 209 V HA 0.063 4.183 4.120 0.000 0.000 0.261 209 V C 1.366 177.385 176.094 -0.126 0.000 1.055 209 V CA -0.116 62.124 62.300 -0.100 0.000 0.930 209 V CB 0.821 32.483 31.823 -0.269 0.000 1.031 209 V HN 0.866 nan 8.190 nan 0.000 0.479 210 K N 4.828 125.179 120.400 -0.082 0.000 2.057 210 K HA -0.038 4.282 4.320 0.000 0.000 0.206 210 K C 0.739 177.362 176.600 0.038 0.000 1.050 210 K CA 1.208 57.459 56.287 -0.059 0.000 0.935 210 K CB 0.181 32.623 32.500 -0.096 0.000 0.715 210 K HN 0.940 nan 8.250 nan 0.000 0.439 211 H N -2.288 116.813 119.070 0.053 0.000 2.981 211 H HA 0.345 4.901 4.556 -0.000 0.000 0.327 211 H C -1.782 173.627 175.328 0.135 0.000 1.342 211 H CA -0.992 55.106 56.048 0.083 0.000 1.123 211 H CB 1.090 30.888 29.762 0.060 0.000 1.851 211 H HN 0.273 nan 8.280 nan 0.000 0.531 212 N N 0.232 119.161 118.700 0.383 0.000 3.043 212 N HA 0.432 5.172 4.740 0.000 0.000 0.243 212 N C -1.984 173.695 175.510 0.281 0.000 1.347 212 N CA -0.645 52.629 53.050 0.373 0.000 0.896 212 N CB 2.507 41.262 38.487 0.446 0.000 1.501 212 N HN 0.706 nan 8.380 nan 0.000 0.504 213 S N -0.125 115.640 115.700 0.108 0.000 2.535 213 S HA 0.420 4.890 4.470 0.000 0.000 0.272 213 S C -1.425 172.577 174.600 -0.996 0.000 1.149 213 S CA -0.875 57.161 58.200 -0.274 0.000 0.888 213 S CB 1.165 64.272 63.200 -0.155 0.000 1.110 213 S HN 0.777 nan 8.310 nan 0.000 0.463 214 R N 3.444 123.045 120.500 -1.499 0.000 2.590 214 R HA 0.431 4.771 4.340 0.000 0.000 0.274 214 R C -0.893 175.031 176.300 -0.626 0.000 1.061 214 R CA 0.134 55.322 56.100 -1.520 0.000 1.081 214 R CB 0.171 29.662 30.300 -1.348 0.000 0.984 214 R HN 0.642 nan 8.270 nan 0.000 0.448 215 L N 5.270 126.259 121.223 -0.389 0.000 2.319 215 L HA 0.543 4.883 4.340 0.000 0.000 0.267 215 L C -2.054 174.742 176.870 -0.124 0.000 1.011 215 L CA -2.661 52.064 54.840 -0.191 0.000 0.818 215 L CB 1.981 43.979 42.059 -0.103 0.000 1.316 215 L HN 0.602 nan 8.230 nan 0.000 0.432 216 P HA 0.178 nan 4.420 nan 0.000 0.275 216 P C -0.718 176.567 177.300 -0.024 0.000 1.228 216 P CA -0.441 62.630 63.100 -0.049 0.000 0.786 216 P CB 0.580 32.256 31.700 -0.040 0.000 0.927 217 K N 0.000 120.395 120.400 -0.009 0.000 2.780 217 K HA 0.000 4.320 4.320 0.000 0.000 0.191 217 K CA 0.000 56.290 56.287 0.005 0.000 0.838 217 K CB 0.000 32.507 32.500 0.012 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543