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 164l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLAM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.749 176.300 -0.919 0.000 1.140 1 M CA 0.000 54.785 55.300 -0.859 0.000 0.988 1 M CB 0.000 31.759 32.600 -1.401 0.000 1.302 2 N N 2.062 120.311 118.700 -0.752 0.000 3.039 2 N HA 0.469 5.209 4.740 -0.001 0.000 0.257 2 N C -0.107 175.234 175.510 -0.282 0.000 1.497 2 N CA -0.631 52.188 53.050 -0.384 0.000 0.861 2 N CB 0.206 38.639 38.487 -0.090 0.000 1.479 2 N HN 0.609 nan 8.380 nan 0.000 0.547 3 I N -0.256 120.267 120.570 -0.079 0.000 2.194 3 I HA -0.068 4.101 4.170 -0.001 0.000 0.246 3 I C 1.210 177.178 176.117 -0.250 0.000 1.093 3 I CA 1.494 62.690 61.300 -0.173 0.000 1.355 3 I CB -0.591 37.260 38.000 -0.249 0.000 1.046 3 I HN 0.602 nan 8.210 nan 0.000 0.413 4 F N 0.846 120.711 119.950 -0.141 0.000 2.113 4 F HA -0.158 4.368 4.527 -0.001 0.000 0.297 4 F C 2.525 178.364 175.800 0.065 0.000 1.103 4 F CA 1.790 59.751 58.000 -0.065 0.000 1.248 4 F CB -0.678 38.258 39.000 -0.108 0.000 0.999 4 F HN 0.116 nan 8.300 nan 0.000 0.475 5 E N -0.181 120.083 120.200 0.107 0.000 2.106 5 E HA -0.244 4.105 4.350 -0.001 0.000 0.192 5 E C 2.212 178.765 176.600 -0.079 0.000 0.984 5 E CA 1.151 57.548 56.400 -0.005 0.000 0.806 5 E CB -0.252 29.364 29.700 -0.141 0.000 0.750 5 E HN 0.420 nan 8.360 nan 0.000 0.458 6 M N 0.687 120.161 119.600 -0.210 0.000 2.059 6 M HA -0.197 4.282 4.480 -0.001 0.000 0.259 6 M C 2.146 178.370 176.300 -0.127 0.000 1.072 6 M CA 1.573 56.673 55.300 -0.334 0.000 1.117 6 M CB -0.033 32.325 32.600 -0.403 0.000 1.320 6 M HN 0.121 nan 8.290 nan 0.000 0.408 7 L N -0.303 120.870 121.223 -0.083 0.000 2.141 7 L HA -0.190 4.149 4.340 -0.001 0.000 0.209 7 L C 2.592 179.434 176.870 -0.047 0.000 1.094 7 L CA 1.041 55.839 54.840 -0.072 0.000 0.763 7 L CB -0.567 41.389 42.059 -0.172 0.000 0.908 7 L HN 0.346 nan 8.230 nan 0.000 0.437 8 R N 0.775 121.281 120.500 0.011 0.000 2.120 8 R HA -0.138 4.201 4.340 -0.001 0.000 0.234 8 R C 2.008 178.285 176.300 -0.037 0.000 1.123 8 R CA 1.544 57.588 56.100 -0.093 0.000 0.975 8 R CB -0.425 29.867 30.300 -0.012 0.000 0.866 8 R HN 0.267 nan 8.270 nan 0.000 0.446 9 I N 0.425 121.012 120.570 0.028 0.000 2.252 9 I HA -0.214 3.955 4.170 -0.001 0.000 0.245 9 I C 1.388 177.560 176.117 0.091 0.000 1.102 9 I CA 1.444 62.790 61.300 0.077 0.000 1.385 9 I CB -0.212 37.891 38.000 0.172 0.000 1.064 9 I HN 0.184 nan 8.210 nan 0.000 0.414 10 D N 0.272 120.748 120.400 0.126 0.000 2.183 10 D HA -0.115 4.525 4.640 -0.001 0.000 0.203 10 D C 2.054 178.408 176.300 0.089 0.000 0.969 10 D CA 0.988 55.067 54.000 0.132 0.000 0.842 10 D CB 0.020 40.932 40.800 0.186 0.000 0.957 10 D HN 0.331 nan 8.370 nan 0.000 0.484 11 E N -0.085 120.144 120.200 0.050 0.000 2.340 11 E HA 0.211 4.560 4.350 -0.001 0.000 0.198 11 E C 1.411 178.018 176.600 0.012 0.000 0.961 11 E CA 0.535 56.976 56.400 0.069 0.000 0.905 11 E CB 0.717 30.466 29.700 0.082 0.000 0.884 11 E HN 0.180 nan 8.360 nan 0.000 0.491 12 G N 1.608 110.382 108.800 -0.043 0.000 2.642 12 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.231 12 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.231 12 G C -0.834 174.003 174.900 -0.106 0.000 1.338 12 G CA -0.072 44.981 45.100 -0.078 0.000 0.883 12 G HN 0.228 nan 8.290 nan 0.000 0.570 13 L N -0.429 120.728 121.223 -0.110 0.000 2.516 13 L HA 0.857 5.196 4.340 -0.001 0.000 0.267 13 L C -0.308 176.503 176.870 -0.099 0.000 0.957 13 L CA -0.574 54.212 54.840 -0.089 0.000 0.860 13 L CB 1.789 43.802 42.059 -0.076 0.000 1.265 13 L HN 0.837 nan 8.230 nan 0.000 0.403 14 R N 5.281 125.741 120.500 -0.067 0.000 2.575 14 R HA 0.488 4.827 4.340 -0.001 0.000 0.293 14 R C 0.003 176.347 176.300 0.075 0.000 0.983 14 R CA -0.738 55.327 56.100 -0.058 0.000 0.887 14 R CB 2.005 32.154 30.300 -0.251 0.000 1.184 14 R HN 0.740 nan 8.270 nan 0.000 0.445 15 L N 1.602 122.856 121.223 0.053 0.000 2.558 15 L HA 0.146 4.485 4.340 -0.001 0.000 0.225 15 L C 0.141 177.065 176.870 0.090 0.000 1.128 15 L CA 0.950 55.830 54.840 0.067 0.000 0.868 15 L CB -0.100 41.980 42.059 0.036 0.000 1.006 15 L HN 0.368 nan 8.230 nan 0.000 0.454 16 K N -0.123 120.351 120.400 0.124 0.000 2.400 16 K HA 0.495 4.814 4.320 -0.001 0.000 0.246 16 K C -0.450 176.280 176.600 0.218 0.000 0.995 16 K CA -0.960 55.406 56.287 0.131 0.000 0.840 16 K CB 2.504 35.066 32.500 0.103 0.000 1.293 16 K HN -0.154 nan 8.250 nan 0.000 0.445 17 I N 2.937 123.601 120.570 0.157 0.000 2.752 17 I HA -0.089 4.080 4.170 -0.001 0.000 0.289 17 I C -0.306 175.971 176.117 0.267 0.000 1.197 17 I CA 0.489 61.885 61.300 0.160 0.000 1.432 17 I CB -0.292 37.742 38.000 0.056 0.000 1.359 17 I HN 0.550 nan 8.210 nan 0.000 0.571 18 Y N 4.557 124.961 120.300 0.173 0.000 2.705 18 Y HA 0.655 5.204 4.550 -0.001 0.000 0.332 18 Y C -1.108 174.885 175.900 0.154 0.000 1.157 18 Y CA -1.636 56.553 58.100 0.147 0.000 1.091 18 Y CB 0.858 39.368 38.460 0.084 0.000 1.301 18 Y HN 0.242 nan 8.280 nan 0.000 0.488 19 K N 1.916 122.401 120.400 0.142 0.000 2.159 19 K HA 0.227 4.547 4.320 -0.001 0.000 0.266 19 K C -0.948 175.681 176.600 0.048 0.000 0.975 19 K CA -0.849 55.398 56.287 -0.067 0.000 0.865 19 K CB 1.340 33.766 32.500 -0.124 0.000 1.087 19 K HN 0.862 nan 8.250 nan 0.000 0.446 20 D N 0.470 120.827 120.400 -0.073 0.000 2.414 20 D HA -0.070 4.569 4.640 -0.001 0.000 0.259 20 D C 1.112 177.410 176.300 -0.003 0.000 1.269 20 D CA -0.180 53.850 54.000 0.050 0.000 1.028 20 D CB 0.225 41.051 40.800 0.043 0.000 1.093 20 D HN 0.580 nan 8.370 nan 0.000 0.545 21 T N -2.835 111.735 114.554 0.027 0.000 2.897 21 T HA -0.144 4.205 4.350 -0.001 0.000 0.271 21 T C 1.008 175.653 174.700 -0.091 0.000 1.084 21 T CA 0.964 63.057 62.100 -0.012 0.000 1.123 21 T CB -0.212 68.670 68.868 0.023 0.000 0.865 21 T HN 0.412 nan 8.240 nan 0.000 0.496 22 E N 0.795 120.884 120.200 -0.185 0.000 2.474 22 E HA 0.258 4.607 4.350 -0.001 0.000 0.195 22 E C 1.585 177.795 176.600 -0.649 0.000 1.039 22 E CA 0.539 56.702 56.400 -0.394 0.000 0.881 22 E CB 0.159 29.549 29.700 -0.516 0.000 0.970 22 E HN 0.726 nan 8.360 nan 0.000 0.486 23 G N 1.306 109.829 108.800 -0.462 0.000 2.132 23 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.228 23 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.228 23 G C -0.358 174.244 174.900 -0.497 0.000 1.000 23 G CA 0.001 44.850 45.100 -0.419 0.000 0.693 23 G HN 0.126 nan 8.290 nan 0.000 0.515 24 Y N -0.612 119.557 120.300 -0.218 0.000 2.387 24 Y HA 0.646 5.195 4.550 -0.001 0.000 0.330 24 Y C 0.701 176.415 175.900 -0.310 0.000 1.133 24 Y CA -2.079 55.860 58.100 -0.268 0.000 1.152 24 Y CB 0.560 38.936 38.460 -0.139 0.000 1.215 24 Y HN 0.157 nan 8.280 nan 0.000 0.466 25 Y N 1.283 121.631 120.300 0.080 0.000 2.544 25 Y HA 0.277 4.826 4.550 -0.002 0.000 0.330 25 Y C 0.632 176.444 175.900 -0.147 0.000 1.136 25 Y CA 0.184 58.246 58.100 -0.062 0.000 1.417 25 Y CB 0.171 38.617 38.460 -0.024 0.000 1.229 25 Y HN 0.514 nan 8.280 nan 0.000 0.532 26 T N 4.474 118.924 114.554 -0.174 0.000 2.864 26 T HA 0.723 5.072 4.350 -0.001 0.000 0.299 26 T C -1.261 173.227 174.700 -0.352 0.000 1.166 26 T CA -0.712 61.177 62.100 -0.352 0.000 1.007 26 T CB 2.093 70.576 68.868 -0.642 0.000 1.219 26 T HN 0.503 nan 8.240 nan 0.000 0.506 27 I N -0.434 120.121 120.570 -0.024 0.000 3.093 27 I HA 0.581 4.750 4.170 -0.001 0.000 0.308 27 I C 0.547 176.861 176.117 0.329 0.000 1.303 27 I CA 0.359 61.791 61.300 0.221 0.000 0.975 27 I CB 1.660 39.758 38.000 0.164 0.000 1.286 27 I HN 0.918 nan 8.210 nan 0.000 0.459 28 G N 4.615 113.599 108.800 0.307 0.000 2.531 28 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.274 28 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.274 28 G C -0.083 174.917 174.900 0.168 0.000 1.159 28 G CA 0.293 45.508 45.100 0.191 0.000 0.969 28 G HN 0.747 nan 8.290 nan 0.000 0.554 29 I N 2.709 123.336 120.570 0.094 0.000 2.325 29 I HA 0.469 4.639 4.170 -0.001 0.000 0.285 29 I C 1.407 177.650 176.117 0.210 0.000 1.128 29 I CA 0.697 61.968 61.300 -0.048 0.000 1.261 29 I CB 0.125 37.760 38.000 -0.609 0.000 1.529 29 I HN 1.816 nan 8.210 nan 0.000 0.557 30 G N 2.771 111.762 108.800 0.319 0.000 2.198 30 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.260 30 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.260 30 G C 0.130 175.179 174.900 0.248 0.000 1.025 30 G CA 0.016 45.337 45.100 0.367 0.000 0.769 30 G HN 0.754 nan 8.290 nan 0.000 0.507 31 H N -0.260 118.900 119.070 0.150 0.000 2.911 31 H HA 0.533 5.088 4.556 -0.001 0.000 0.273 31 H C 0.703 176.028 175.328 -0.005 0.000 1.157 31 H CA -0.803 55.276 56.048 0.053 0.000 1.402 31 H CB 0.384 30.202 29.762 0.093 0.000 1.463 31 H HN 0.390 nan 8.280 nan 0.000 0.475 32 L N 5.344 126.300 121.223 -0.446 0.000 2.453 32 L HA 0.060 4.399 4.340 -0.001 0.000 0.272 32 L C -0.165 176.518 176.870 -0.313 0.000 1.182 32 L CA 0.505 55.169 54.840 -0.294 0.000 0.858 32 L CB 0.329 42.230 42.059 -0.262 0.000 1.120 32 L HN 0.871 nan 8.230 nan 0.000 0.474 33 L N 2.848 124.011 121.223 -0.101 0.000 2.286 33 L HA 0.273 4.613 4.340 -0.001 0.000 0.203 33 L C 0.750 177.599 176.870 -0.035 0.000 1.068 33 L CA 0.632 55.460 54.840 -0.020 0.000 0.811 33 L CB 0.027 42.123 42.059 0.062 0.000 0.989 33 L HN 0.795 nan 8.230 nan 0.000 0.467 34 T N -1.734 112.807 114.554 -0.021 0.000 2.893 34 T HA 0.213 4.562 4.350 -0.001 0.000 0.337 34 T C -0.437 174.206 174.700 -0.096 0.000 1.587 34 T CA -0.614 61.460 62.100 -0.042 0.000 1.066 34 T CB 1.583 70.469 68.868 0.030 0.000 1.414 34 T HN -0.028 nan 8.240 nan 0.000 0.488 35 K N 1.048 121.307 120.400 -0.235 0.000 2.374 35 K HA 0.236 4.555 4.320 -0.001 0.000 0.196 35 K C 0.819 177.369 176.600 -0.084 0.000 1.023 35 K CA -0.120 55.880 56.287 -0.479 0.000 1.103 35 K CB 0.463 32.515 32.500 -0.747 0.000 0.848 35 K HN 0.411 nan 8.250 nan 0.000 0.528 36 S N 1.643 117.353 115.700 0.017 0.000 2.576 36 S HA 0.115 4.584 4.470 -0.001 0.000 0.276 36 S C -1.853 172.867 174.600 0.199 0.000 1.339 36 S CA -1.427 56.826 58.200 0.089 0.000 1.039 36 S CB 0.705 63.945 63.200 0.066 0.000 0.902 36 S HN -0.052 nan 8.310 nan 0.000 0.516 37 P HA 0.088 nan 4.420 nan 0.000 0.241 37 P C -0.076 177.401 177.300 0.295 0.000 1.191 37 P CA 0.265 63.481 63.100 0.194 0.000 0.771 37 P CB 0.050 31.816 31.700 0.110 0.000 0.929 38 S N 0.239 116.079 115.700 0.233 0.000 2.452 38 S HA 0.208 4.677 4.470 -0.001 0.000 0.284 38 S C 1.000 175.594 174.600 -0.011 0.000 1.171 38 S CA -0.692 57.584 58.200 0.127 0.000 1.064 38 S CB 0.195 63.425 63.200 0.051 0.000 0.967 38 S HN -0.145 nan 8.310 nan 0.000 0.484 39 L N 6.009 127.152 121.223 -0.134 0.000 2.131 39 L HA 0.006 4.345 4.340 -0.001 0.000 0.210 39 L C 1.859 178.556 176.870 -0.288 0.000 1.092 39 L CA 1.796 56.359 54.840 -0.462 0.000 0.759 39 L CB -0.678 41.220 42.059 -0.269 0.000 0.903 39 L HN 0.697 nan 8.230 nan 0.000 0.435 40 N N -0.065 118.551 118.700 -0.140 0.000 2.171 40 N HA -0.081 4.658 4.740 -0.001 0.000 0.184 40 N C 1.837 177.296 175.510 -0.086 0.000 1.021 40 N CA 1.346 54.340 53.050 -0.095 0.000 0.854 40 N CB -0.261 38.197 38.487 -0.049 0.000 0.994 40 N HN 0.475 nan 8.380 nan 0.000 0.426 41 A N 1.341 124.120 122.820 -0.067 0.000 1.940 41 A HA -0.032 4.287 4.320 -0.001 0.000 0.219 41 A C 2.371 179.917 177.584 -0.064 0.000 1.176 41 A CA 1.911 53.923 52.037 -0.042 0.000 0.631 41 A CB -0.635 18.361 19.000 -0.006 0.000 0.814 41 A HN 0.335 nan 8.150 nan 0.000 0.446 42 A N -0.567 122.170 122.820 -0.139 0.000 1.929 42 A HA -0.085 4.234 4.320 -0.001 0.000 0.216 42 A C 2.084 179.599 177.584 -0.115 0.000 1.176 42 A CA 1.755 53.702 52.037 -0.149 0.000 0.628 42 A CB -0.339 18.424 19.000 -0.394 0.000 0.816 42 A HN 0.510 nan 8.150 nan 0.000 0.444 43 K N -0.277 120.042 120.400 -0.135 0.000 2.097 43 K HA -0.097 4.222 4.320 -0.001 0.000 0.205 43 K C 2.424 178.996 176.600 -0.045 0.000 1.050 43 K CA 1.339 57.577 56.287 -0.083 0.000 0.938 43 K CB -0.136 32.315 32.500 -0.082 0.000 0.718 43 K HN 0.492 nan 8.250 nan 0.000 0.442 44 S N 0.706 116.380 115.700 -0.043 0.000 2.368 44 S HA -0.123 4.346 4.470 -0.001 0.000 0.224 44 S C 1.786 176.379 174.600 -0.012 0.000 1.029 44 S CA 1.031 59.217 58.200 -0.024 0.000 0.988 44 S CB -0.088 63.099 63.200 -0.021 0.000 0.838 44 S HN 0.175 nan 8.310 nan 0.000 0.462 45 E N 0.920 121.115 120.200 -0.009 0.000 2.106 45 E HA -0.067 4.283 4.350 -0.001 0.000 0.192 45 E C 2.040 178.655 176.600 0.025 0.000 0.984 45 E CA 0.771 57.179 56.400 0.012 0.000 0.806 45 E CB -0.587 29.124 29.700 0.018 0.000 0.750 45 E HN 0.508 nan 8.360 nan 0.000 0.458 46 L N 1.811 123.043 121.223 0.016 0.000 2.017 46 L HA -0.169 4.171 4.340 -0.001 0.000 0.208 46 L C 1.504 178.377 176.870 0.006 0.000 1.073 46 L CA 1.938 56.791 54.840 0.021 0.000 0.745 46 L CB -0.469 41.596 42.059 0.011 0.000 0.894 46 L HN -0.085 nan 8.230 nan 0.000 0.432 47 D N -0.427 119.972 120.400 -0.001 0.000 2.178 47 D HA -0.215 4.424 4.640 -0.001 0.000 0.202 47 D C 2.094 178.393 176.300 -0.002 0.000 0.974 47 D CA 1.307 55.305 54.000 -0.003 0.000 0.841 47 D CB -0.071 40.725 40.800 -0.006 0.000 0.953 47 D HN 0.449 nan 8.370 nan 0.000 0.478 48 K N 0.924 121.325 120.400 0.002 0.000 2.057 48 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 48 K C 1.980 178.583 176.600 0.005 0.000 1.049 48 K CA 1.378 57.668 56.287 0.004 0.000 0.931 48 K CB -0.028 32.477 32.500 0.007 0.000 0.714 48 K HN 0.011 nan 8.250 nan 0.000 0.440 49 A N 0.965 123.789 122.820 0.007 0.000 1.930 49 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 49 A C 1.958 179.526 177.584 -0.027 0.000 1.175 49 A CA 1.171 53.204 52.037 -0.008 0.000 0.627 49 A CB -0.311 18.681 19.000 -0.013 0.000 0.815 49 A HN 0.325 nan 8.150 nan 0.000 0.443 50 I N -1.452 119.105 120.570 -0.022 0.000 2.852 50 I HA 0.113 4.282 4.170 -0.001 0.000 0.264 50 I C 1.785 177.896 176.117 -0.010 0.000 1.179 50 I CA 1.301 62.590 61.300 -0.019 0.000 1.480 50 I CB -1.546 36.446 38.000 -0.013 0.000 1.111 50 I HN 0.521 nan 8.210 nan 0.000 0.441 51 G N 2.748 111.544 108.800 -0.007 0.000 2.142 51 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.225 51 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.225 51 G C 0.330 175.228 174.900 -0.003 0.000 1.015 51 G CA 0.405 45.502 45.100 -0.004 0.000 0.716 51 G HN 0.620 nan 8.290 nan 0.000 0.508 52 R N -2.076 118.422 120.500 -0.003 0.000 2.733 52 R HA 0.533 4.872 4.340 -0.001 0.000 0.272 52 R C -1.053 175.245 176.300 -0.003 0.000 1.029 52 R CA -1.018 55.081 56.100 -0.002 0.000 0.888 52 R CB 0.272 30.572 30.300 -0.002 0.000 1.251 52 R HN 0.003 nan 8.270 nan 0.000 0.464 53 N N 0.689 119.387 118.700 -0.003 0.000 2.399 53 N HA 0.040 4.779 4.740 -0.001 0.000 0.259 53 N C 0.636 176.144 175.510 -0.003 0.000 1.160 53 N CA 0.375 53.423 53.050 -0.004 0.000 0.946 53 N CB 1.383 39.868 38.487 -0.004 0.000 1.156 53 N HN 0.690 nan 8.380 nan 0.000 0.489 54 T N 0.107 114.659 114.554 -0.003 0.000 3.031 54 T HA 0.032 4.381 4.350 -0.001 0.000 0.254 54 T C 0.952 175.652 174.700 -0.001 0.000 1.060 54 T CA 0.279 62.378 62.100 -0.000 0.000 1.135 54 T CB -0.090 68.779 68.868 0.002 0.000 0.896 54 T HN 0.528 nan 8.240 nan 0.000 0.472 55 N N 0.687 119.383 118.700 -0.006 0.000 2.829 55 N HA -0.143 4.596 4.740 -0.001 0.000 0.250 55 N C 0.925 176.432 175.510 -0.005 0.000 1.090 55 N CA 1.527 54.573 53.050 -0.007 0.000 0.781 55 N CB -1.589 36.897 38.487 -0.002 0.000 1.124 55 N HN 1.239 nan 8.380 nan 0.000 0.559 56 G N -2.697 106.099 108.800 -0.006 0.000 2.162 56 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.260 56 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.260 56 G C -0.093 174.821 174.900 0.024 0.000 0.976 56 G CA 0.481 45.581 45.100 0.000 0.000 0.655 56 G HN 0.989 nan 8.290 nan 0.000 0.533 57 V N 1.681 121.608 119.914 0.022 0.000 2.656 57 V HA 0.800 4.919 4.120 -0.001 0.000 0.307 57 V C 0.521 176.631 176.094 0.026 0.000 1.051 57 V CA -0.441 61.877 62.300 0.031 0.000 0.893 57 V CB 1.837 33.675 31.823 0.025 0.000 0.999 57 V HN 0.710 nan 8.190 nan 0.000 0.426 58 I N 0.918 121.508 120.570 0.033 0.000 3.206 58 I HA 0.923 5.093 4.170 -0.001 0.000 0.313 58 I C 0.246 176.378 176.117 0.025 0.000 1.103 58 I CA -0.613 60.703 61.300 0.026 0.000 0.985 58 I CB 2.496 40.514 38.000 0.029 0.000 1.240 58 I HN 0.657 nan 8.210 nan 0.000 0.464 59 T N -1.422 113.144 114.554 0.020 0.000 2.910 59 T HA 0.346 4.695 4.350 -0.001 0.000 0.279 59 T C 0.748 175.461 174.700 0.023 0.000 0.989 59 T CA -0.482 61.629 62.100 0.018 0.000 0.968 59 T CB 1.769 70.645 68.868 0.013 0.000 1.135 59 T HN 0.877 nan 8.240 nan 0.000 0.562 60 K N 0.028 120.440 120.400 0.019 0.000 2.057 60 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 60 K C 1.563 178.181 176.600 0.030 0.000 1.049 60 K CA 1.879 58.179 56.287 0.022 0.000 0.931 60 K CB -0.437 32.071 32.500 0.013 0.000 0.714 60 K HN 0.601 nan 8.250 nan 0.000 0.440 61 D N 0.565 120.979 120.400 0.023 0.000 2.117 61 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 61 D C 1.671 177.990 176.300 0.032 0.000 0.987 61 D CA 1.244 55.259 54.000 0.025 0.000 0.829 61 D CB 0.026 40.835 40.800 0.014 0.000 0.961 61 D HN 0.332 nan 8.370 nan 0.000 0.460 62 E N -0.005 120.210 120.200 0.026 0.000 2.077 62 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 62 E C 2.061 178.682 176.600 0.035 0.000 0.989 62 E CA 0.942 57.355 56.400 0.022 0.000 0.800 62 E CB -0.048 29.660 29.700 0.013 0.000 0.746 62 E HN 0.221 nan 8.360 nan 0.000 0.452 63 A N 1.230 124.079 122.820 0.048 0.000 1.902 63 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 63 A C 1.906 179.568 177.584 0.131 0.000 1.181 63 A CA 1.568 53.649 52.037 0.073 0.000 0.623 63 A CB -0.426 18.610 19.000 0.060 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 E N -0.703 119.574 120.200 0.129 0.000 2.204 64 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 64 E C 2.041 178.762 176.600 0.201 0.000 0.989 64 E CA 1.276 57.799 56.400 0.206 0.000 0.824 64 E CB -0.062 29.717 29.700 0.131 0.000 0.756 64 E HN 0.678 nan 8.360 nan 0.000 0.477 65 K N 0.825 121.296 120.400 0.118 0.000 2.103 65 K HA -0.087 4.232 4.320 -0.001 0.000 0.204 65 K C 2.007 178.670 176.600 0.106 0.000 1.052 65 K CA 0.639 56.980 56.287 0.089 0.000 0.945 65 K CB 0.066 32.590 32.500 0.041 0.000 0.722 65 K HN 0.075 nan 8.250 nan 0.000 0.443 66 L N 0.347 121.621 121.223 0.086 0.000 2.083 66 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 66 L C 2.400 179.423 176.870 0.256 0.000 1.083 66 L CA 0.907 55.770 54.840 0.038 0.000 0.752 66 L CB -0.497 41.481 42.059 -0.135 0.000 0.899 66 L HN 0.217 nan 8.230 nan 0.000 0.433 67 F N 1.513 121.558 119.950 0.158 0.000 2.075 67 F HA -0.212 4.314 4.527 -0.001 0.000 0.297 67 F C 2.477 178.467 175.800 0.317 0.000 1.113 67 F CA 1.460 59.627 58.000 0.278 0.000 1.218 67 F CB -0.595 38.560 39.000 0.258 0.000 0.984 67 F HN 0.108 nan 8.300 nan 0.000 0.472 68 N N 0.553 119.404 118.700 0.252 0.000 2.094 68 N HA -0.219 4.520 4.740 -0.001 0.000 0.191 68 N C 1.853 177.448 175.510 0.142 0.000 1.023 68 N CA 1.743 54.901 53.050 0.179 0.000 0.857 68 N CB -0.554 37.991 38.487 0.097 0.000 1.013 68 N HN 0.542 nan 8.380 nan 0.000 0.426 69 Q N 0.214 120.096 119.800 0.137 0.000 2.119 69 Q HA -0.098 4.242 4.340 -0.001 0.000 0.201 69 Q C 1.076 177.152 176.000 0.127 0.000 0.972 69 Q CA 0.987 56.854 55.803 0.107 0.000 0.847 69 Q CB 0.008 28.799 28.738 0.088 0.000 0.903 69 Q HN 0.336 nan 8.270 nan 0.000 0.433 70 D N -0.083 120.441 120.400 0.207 0.000 2.144 70 D HA -0.100 4.539 4.640 -0.001 0.000 0.200 70 D C 1.942 178.389 176.300 0.244 0.000 0.978 70 D CA 0.807 54.949 54.000 0.236 0.000 0.833 70 D CB 0.028 41.053 40.800 0.375 0.000 0.961 70 D HN 0.045 nan 8.370 nan 0.000 0.470 71 V N 0.889 120.899 119.914 0.160 0.000 2.379 71 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 71 V C 2.082 178.160 176.094 -0.027 0.000 1.044 71 V CA 1.554 63.829 62.300 -0.042 0.000 1.036 71 V CB -0.380 31.089 31.823 -0.590 0.000 0.664 71 V HN 0.057 nan 8.190 nan 0.000 0.453 72 D N 0.473 120.883 120.400 0.017 0.000 2.123 72 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 72 D C 2.134 178.439 176.300 0.009 0.000 0.992 72 D CA 1.611 55.624 54.000 0.021 0.000 0.833 72 D CB -0.140 40.688 40.800 0.047 0.000 0.954 72 D HN 0.364 nan 8.370 nan 0.000 0.455 73 A N 0.342 123.177 122.820 0.025 0.000 1.933 73 A HA 0.013 4.333 4.320 -0.001 0.000 0.218 73 A C 2.341 179.919 177.584 -0.009 0.000 1.175 73 A CA 2.218 54.260 52.037 0.008 0.000 0.628 73 A CB -0.984 18.025 19.000 0.015 0.000 0.814 73 A HN 0.312 nan 8.150 nan 0.000 0.444 74 A N -0.548 122.280 122.820 0.013 0.000 1.877 74 A HA -0.000 4.319 4.320 -0.001 0.000 0.216 74 A C 2.237 179.790 177.584 -0.052 0.000 1.186 74 A CA 1.764 53.805 52.037 0.006 0.000 0.620 74 A CB -1.023 18.034 19.000 0.094 0.000 0.822 74 A HN 0.385 nan 8.150 nan 0.000 0.443 75 V N 0.019 119.891 119.914 -0.069 0.000 2.287 75 V HA -0.301 3.818 4.120 -0.001 0.000 0.248 75 V C 2.672 178.665 176.094 -0.167 0.000 1.053 75 V CA 2.418 64.630 62.300 -0.148 0.000 1.027 75 V CB -0.801 30.961 31.823 -0.101 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N -0.172 120.272 120.500 -0.094 0.000 2.115 76 R HA -0.084 4.255 4.340 -0.001 0.000 0.230 76 R C 2.420 178.671 176.300 -0.082 0.000 1.111 76 R CA 1.276 57.328 56.100 -0.080 0.000 0.976 76 R CB -0.698 29.576 30.300 -0.042 0.000 0.870 76 R HN 0.612 nan 8.270 nan 0.000 0.445 77 G N 0.908 109.664 108.800 -0.073 0.000 2.408 77 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.217 77 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.217 77 G C 1.421 176.271 174.900 -0.083 0.000 1.150 77 G CA 0.347 45.409 45.100 -0.063 0.000 0.776 77 G HN 0.151 nan 8.290 nan 0.000 0.542 78 I N 0.426 120.919 120.570 -0.129 0.000 2.127 78 I HA -0.170 3.999 4.170 -0.001 0.000 0.241 78 I C 2.663 178.681 176.117 -0.165 0.000 1.075 78 I CA 0.927 62.127 61.300 -0.167 0.000 1.334 78 I CB -0.170 37.637 38.000 -0.321 0.000 1.040 78 I HN 0.135 nan 8.210 nan 0.000 0.405 79 L N 0.023 121.124 121.223 -0.202 0.000 2.191 79 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 79 L C 2.359 179.187 176.870 -0.069 0.000 1.103 79 L CA 1.212 55.969 54.840 -0.138 0.000 0.769 79 L CB -0.524 41.456 42.059 -0.132 0.000 0.908 79 L HN 0.201 nan 8.230 nan 0.000 0.438 80 R N -0.573 119.890 120.500 -0.062 0.000 2.297 80 R HA 0.054 4.393 4.340 -0.001 0.000 0.197 80 R C 0.640 176.923 176.300 -0.027 0.000 0.943 80 R CA -0.132 55.946 56.100 -0.036 0.000 1.038 80 R CB -0.198 30.084 30.300 -0.031 0.000 0.957 80 R HN 0.223 nan 8.270 nan 0.000 0.484 81 N N 1.073 119.754 118.700 -0.031 0.000 2.422 81 N HA 0.089 4.828 4.740 -0.001 0.000 0.264 81 N C 0.520 176.027 175.510 -0.005 0.000 1.063 81 N CA 0.067 53.107 53.050 -0.017 0.000 0.959 81 N CB 1.655 40.131 38.487 -0.018 0.000 1.087 81 N HN 0.042 nan 8.380 nan 0.000 0.483 82 A N 4.419 127.239 122.820 -0.000 0.000 2.019 82 A HA -0.139 4.180 4.320 -0.001 0.000 0.219 82 A C 1.816 179.407 177.584 0.013 0.000 1.164 82 A CA 1.447 53.488 52.037 0.006 0.000 0.644 82 A CB -0.005 18.997 19.000 0.004 0.000 0.805 82 A HN 0.733 nan 8.150 nan 0.000 0.449 83 K N -0.615 119.793 120.400 0.013 0.000 2.211 83 K HA 0.279 4.598 4.320 -0.001 0.000 0.201 83 K C 1.592 178.210 176.600 0.030 0.000 1.052 83 K CA 0.511 56.810 56.287 0.020 0.000 0.973 83 K CB -0.107 32.406 32.500 0.021 0.000 0.766 83 K HN 0.445 nan 8.250 nan 0.000 0.466 84 L N 0.578 121.817 121.223 0.027 0.000 2.162 84 L HA 0.025 4.364 4.340 -0.001 0.000 0.205 84 L C 2.377 179.292 176.870 0.075 0.000 1.086 84 L CA 0.785 55.651 54.840 0.043 0.000 0.778 84 L CB -0.302 41.769 42.059 0.020 0.000 0.928 84 L HN 0.091 nan 8.230 nan 0.000 0.446 85 K N 0.677 121.105 120.400 0.048 0.000 2.059 85 K HA -0.197 4.122 4.320 -0.001 0.000 0.212 85 K C -0.565 176.110 176.600 0.124 0.000 1.050 85 K CA 1.936 58.266 56.287 0.071 0.000 0.927 85 K CB -0.775 31.744 32.500 0.031 0.000 0.714 85 K HN 0.196 nan 8.250 nan 0.000 0.447 86 P HA -0.081 nan 4.420 nan 0.000 0.219 86 P C 1.459 178.813 177.300 0.089 0.000 1.150 86 P CA 0.870 64.016 63.100 0.077 0.000 0.814 86 P CB 0.028 31.755 31.700 0.045 0.000 0.787 87 V N -0.855 119.118 119.914 0.099 0.000 2.307 87 V HA -0.256 3.864 4.120 -0.001 0.000 0.245 87 V C 2.494 178.670 176.094 0.138 0.000 1.045 87 V CA 1.696 64.056 62.300 0.100 0.000 1.024 87 V CB -1.562 30.315 31.823 0.089 0.000 0.651 87 V HN -0.018 nan 8.190 nan 0.000 0.449 88 Y N 1.452 121.782 120.300 0.051 0.000 2.165 88 Y HA -0.274 4.275 4.550 -0.003 0.000 0.286 88 Y C 2.373 178.304 175.900 0.052 0.000 1.155 88 Y CA 2.110 60.244 58.100 0.056 0.000 1.164 88 Y CB -0.308 38.175 38.460 0.039 0.000 0.978 88 Y HN 0.303 nan 8.280 nan 0.000 0.513 89 D N -0.893 119.615 120.400 0.179 0.000 2.218 89 D HA -0.162 4.477 4.640 -0.001 0.000 0.204 89 D C 2.393 178.708 176.300 0.025 0.000 0.976 89 D CA 1.545 55.604 54.000 0.099 0.000 0.853 89 D CB -0.398 40.469 40.800 0.111 0.000 0.939 89 D HN 0.494 nan 8.370 nan 0.000 0.481 90 S N -0.646 115.075 115.700 0.035 0.000 2.461 90 S HA -0.002 4.467 4.470 -0.001 0.000 0.228 90 S C 1.046 175.670 174.600 0.041 0.000 1.005 90 S CA -0.008 58.213 58.200 0.036 0.000 0.942 90 S CB -0.144 63.083 63.200 0.045 0.000 0.776 90 S HN 0.090 nan 8.310 nan 0.000 0.514 91 L N 2.777 123.997 121.223 -0.006 0.000 2.439 91 L HA 0.392 4.731 4.340 -0.001 0.000 0.259 91 L C 0.584 177.410 176.870 -0.074 0.000 1.129 91 L CA -0.980 53.863 54.840 0.004 0.000 0.803 91 L CB 0.460 42.500 42.059 -0.032 0.000 1.161 91 L HN 0.360 nan 8.230 nan 0.000 0.462 92 D N 0.751 121.114 120.400 -0.061 0.000 2.398 92 D HA 0.099 4.738 4.640 -0.001 0.000 0.247 92 D C 0.742 176.947 176.300 -0.158 0.000 1.227 92 D CA -0.124 53.816 54.000 -0.099 0.000 0.980 92 D CB 1.415 42.152 40.800 -0.105 0.000 1.106 92 D HN 0.568 nan 8.370 nan 0.000 0.493 93 A N 0.708 123.451 122.820 -0.128 0.000 1.902 93 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 93 A C 2.382 179.866 177.584 -0.166 0.000 1.181 93 A CA 1.531 53.500 52.037 -0.114 0.000 0.623 93 A CB -0.906 18.078 19.000 -0.027 0.000 0.818 93 A HN 0.441 nan 8.150 nan 0.000 0.443 94 V N -0.029 119.716 119.914 -0.280 0.000 2.307 94 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 94 V C 2.613 178.374 176.094 -0.556 0.000 1.045 94 V CA 2.226 64.178 62.300 -0.581 0.000 1.024 94 V CB -0.816 30.538 31.823 -0.782 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.334 119.920 120.500 -0.410 0.000 2.115 95 R HA -0.089 4.250 4.340 -0.001 0.000 0.230 95 R C 2.517 178.690 176.300 -0.212 0.000 1.111 95 R CA 1.117 57.025 56.100 -0.320 0.000 0.976 95 R CB -0.330 29.863 30.300 -0.179 0.000 0.870 95 R HN 0.474 nan 8.270 nan 0.000 0.445 96 R N 0.444 120.812 120.500 -0.219 0.000 2.091 96 R HA -0.117 4.223 4.340 -0.001 0.000 0.238 96 R C 2.336 178.603 176.300 -0.055 0.000 1.136 96 R CA 1.483 57.451 56.100 -0.221 0.000 0.959 96 R CB -0.381 29.650 30.300 -0.448 0.000 0.856 96 R HN 0.208 nan 8.270 nan 0.000 0.437 97 A N 1.098 123.852 122.820 -0.109 0.000 1.940 97 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 97 A C 2.345 179.840 177.584 -0.147 0.000 1.176 97 A CA 1.735 53.736 52.037 -0.059 0.000 0.631 97 A CB -0.609 18.439 19.000 0.080 0.000 0.814 97 A HN 0.418 nan 8.150 nan 0.000 0.446 98 A N -0.760 121.848 122.820 -0.353 0.000 1.930 98 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 98 A C 2.108 179.528 177.584 -0.274 0.000 1.175 98 A CA 1.646 53.358 52.037 -0.541 0.000 0.627 98 A CB -0.496 17.652 19.000 -1.420 0.000 0.815 98 A HN 0.638 nan 8.150 nan 0.000 0.443 99 L N -0.192 121.023 121.223 -0.015 0.000 2.109 99 L HA -0.004 4.335 4.340 -0.001 0.000 0.207 99 L C 2.158 179.102 176.870 0.123 0.000 1.086 99 L CA 1.454 56.434 54.840 0.233 0.000 0.760 99 L CB -0.337 41.923 42.059 0.335 0.000 0.910 99 L HN 0.417 nan 8.230 nan 0.000 0.437 100 I N -0.236 120.398 120.570 0.106 0.000 2.226 100 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 100 I C 2.361 178.513 176.117 0.058 0.000 1.100 100 I CA 1.328 62.672 61.300 0.073 0.000 1.374 100 I CB -0.603 37.425 38.000 0.047 0.000 1.057 100 I HN 0.441 nan 8.210 nan 0.000 0.413 101 N N 1.446 120.155 118.700 0.015 0.000 2.069 101 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 101 N C 1.966 177.541 175.510 0.108 0.000 1.031 101 N CA 1.816 54.891 53.050 0.041 0.000 0.852 101 N CB -0.124 38.378 38.487 0.024 0.000 1.018 101 N HN 0.275 nan 8.380 nan 0.000 0.423 102 M N -0.005 119.614 119.600 0.031 0.000 2.108 102 M HA -0.142 4.337 4.480 -0.001 0.000 0.261 102 M C 2.207 178.471 176.300 -0.060 0.000 1.066 102 M CA 1.144 56.385 55.300 -0.099 0.000 1.107 102 M CB -0.182 32.240 32.600 -0.296 0.000 1.356 102 M HN -0.045 nan 8.290 nan 0.000 0.406 103 V N -0.291 119.624 119.914 0.002 0.000 2.490 103 V HA -0.264 3.855 4.120 -0.001 0.000 0.250 103 V C 2.061 178.203 176.094 0.080 0.000 1.061 103 V CA 1.736 64.044 62.300 0.014 0.000 1.064 103 V CB -0.760 31.072 31.823 0.015 0.000 0.670 103 V HN 0.381 nan 8.190 nan 0.000 0.461 104 F N 0.472 120.413 119.950 -0.015 0.000 2.186 104 F HA -0.187 4.339 4.527 -0.002 0.000 0.299 104 F C 2.535 178.357 175.800 0.037 0.000 1.090 104 F CA 2.207 60.219 58.000 0.020 0.000 1.307 104 F CB -0.092 38.937 39.000 0.047 0.000 1.019 104 F HN 0.110 nan 8.300 nan 0.000 0.489 105 Q N 0.135 120.116 119.800 0.303 0.000 2.049 105 Q HA -0.179 4.160 4.340 -0.001 0.000 0.198 105 Q C 2.024 178.074 176.000 0.082 0.000 0.971 105 Q CA 2.029 57.962 55.803 0.217 0.000 0.833 105 Q CB -0.087 28.805 28.738 0.257 0.000 0.896 105 Q HN 0.614 nan 8.270 nan 0.000 0.434 106 M N -2.391 117.219 119.600 0.017 0.000 2.333 106 M HA 0.386 4.865 4.480 -0.001 0.000 0.257 106 M C 0.467 176.754 176.300 -0.022 0.000 1.078 106 M CA 0.561 55.857 55.300 -0.007 0.000 1.005 106 M CB 1.218 33.790 32.600 -0.046 0.000 1.444 106 M HN 0.102 nan 8.290 nan 0.000 0.496 107 G N 2.322 111.098 108.800 -0.040 0.000 2.716 107 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.686 107 G C -0.018 174.861 174.900 -0.034 0.000 1.337 107 G CA 0.113 45.187 45.100 -0.044 0.000 0.829 107 G HN 0.640 nan 8.290 nan 0.000 0.599 108 E N -0.184 119.998 120.200 -0.032 0.000 2.085 108 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 108 E C 2.384 178.980 176.600 -0.007 0.000 0.994 108 E CA 2.128 58.514 56.400 -0.024 0.000 0.801 108 E CB -0.227 29.456 29.700 -0.027 0.000 0.743 108 E HN 0.618 nan 8.360 nan 0.000 0.453 109 T N -0.028 114.524 114.554 -0.003 0.000 2.708 109 T HA -0.098 4.251 4.350 -0.001 0.000 0.266 109 T C 1.706 176.428 174.700 0.038 0.000 1.037 109 T CA 1.261 63.368 62.100 0.012 0.000 1.146 109 T CB -0.673 68.198 68.868 0.004 0.000 0.865 109 T HN 0.447 nan 8.240 nan 0.000 0.435 110 G N 1.091 109.914 108.800 0.039 0.000 2.446 110 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 110 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 110 G C 1.686 176.674 174.900 0.147 0.000 1.168 110 G CA 1.131 46.284 45.100 0.089 0.000 0.771 110 G HN 0.454 nan 8.290 nan 0.000 0.551 111 V N 1.476 121.407 119.914 0.029 0.000 2.379 111 V HA -0.032 4.088 4.120 -0.001 0.000 0.245 111 V C 3.276 179.429 176.094 0.097 0.000 1.044 111 V CA 1.687 63.973 62.300 -0.024 0.000 1.036 111 V CB -0.851 30.886 31.823 -0.144 0.000 0.664 111 V HN 0.460 nan 8.190 nan 0.000 0.453 112 A N 0.763 123.623 122.820 0.067 0.000 2.131 112 A HA -0.092 4.227 4.320 -0.001 0.000 0.220 112 A C 2.213 179.854 177.584 0.095 0.000 1.158 112 A CA 1.667 53.743 52.037 0.065 0.000 0.665 112 A CB -0.879 18.142 19.000 0.034 0.000 0.795 112 A HN 0.569 nan 8.150 nan 0.000 0.460 113 G N -2.239 106.645 108.800 0.140 0.000 2.813 113 G HA2 0.146 4.105 3.960 -0.001 0.000 0.209 113 G HA3 0.146 4.105 3.960 -0.001 0.000 0.209 113 G C 0.386 175.325 174.900 0.064 0.000 1.150 113 G CA -0.074 45.080 45.100 0.091 0.000 0.785 113 G HN 0.376 nan 8.290 nan 0.000 0.535 114 F N 2.324 122.254 119.950 -0.033 0.000 2.859 114 F HA 0.203 4.729 4.527 -0.003 0.000 0.315 114 F C 2.070 177.848 175.800 -0.035 0.000 1.207 114 F CA -0.309 57.670 58.000 -0.034 0.000 1.370 114 F CB -0.515 38.448 39.000 -0.063 0.000 1.314 114 F HN -0.051 nan 8.300 nan 0.000 0.555 115 T N -0.666 113.925 114.554 0.062 0.000 2.620 115 T HA -0.288 4.062 4.350 -0.001 0.000 0.267 115 T C 2.039 176.752 174.700 0.021 0.000 1.044 115 T CA 1.925 64.045 62.100 0.033 0.000 1.161 115 T CB -0.113 68.756 68.868 0.002 0.000 0.862 115 T HN 0.359 nan 8.240 nan 0.000 0.438 116 N N 0.927 119.631 118.700 0.005 0.000 2.142 116 N HA -0.023 4.716 4.740 -0.001 0.000 0.186 116 N C 2.191 177.706 175.510 0.009 0.000 1.023 116 N CA 1.088 54.137 53.050 -0.003 0.000 0.852 116 N CB -0.478 37.998 38.487 -0.018 0.000 0.998 116 N HN 0.306 nan 8.380 nan 0.000 0.424 117 S N 1.336 117.065 115.700 0.048 0.000 2.402 117 S HA 0.071 4.540 4.470 -0.001 0.000 0.229 117 S C 2.166 176.755 174.600 -0.019 0.000 1.021 117 S CA 0.414 58.636 58.200 0.037 0.000 0.974 117 S CB -0.148 63.126 63.200 0.124 0.000 0.800 117 S HN 0.236 nan 8.310 nan 0.000 0.484 118 L N 1.175 122.404 121.223 0.010 0.000 2.042 118 L HA -0.164 4.175 4.340 -0.001 0.000 0.210 118 L C 2.828 179.682 176.870 -0.027 0.000 1.076 118 L CA 1.323 56.155 54.840 -0.014 0.000 0.749 118 L CB -0.761 41.310 42.059 0.020 0.000 0.893 118 L HN 0.330 nan 8.230 nan 0.000 0.432 119 A N -0.325 122.481 122.820 -0.023 0.000 1.902 119 A HA -0.228 4.091 4.320 -0.001 0.000 0.217 119 A C 2.284 179.827 177.584 -0.069 0.000 1.181 119 A CA 1.799 53.813 52.037 -0.038 0.000 0.623 119 A CB -0.468 18.513 19.000 -0.032 0.000 0.818 119 A HN 0.335 nan 8.150 nan 0.000 0.443 120 M N -0.738 118.818 119.600 -0.073 0.000 2.175 120 M HA -0.057 4.422 4.480 -0.001 0.000 0.264 120 M C 2.046 178.249 176.300 -0.161 0.000 1.063 120 M CA 1.230 56.464 55.300 -0.110 0.000 1.119 120 M CB -0.389 32.163 32.600 -0.080 0.000 1.377 120 M HN 0.371 nan 8.290 nan 0.000 0.415 121 L N -0.593 120.563 121.223 -0.113 0.000 2.056 121 L HA -0.237 4.102 4.340 -0.001 0.000 0.207 121 L C 2.586 179.388 176.870 -0.114 0.000 1.078 121 L CA 1.362 56.156 54.840 -0.077 0.000 0.749 121 L CB -0.639 41.394 42.059 -0.043 0.000 0.901 121 L HN 0.382 nan 8.230 nan 0.000 0.433 122 Q N 0.017 119.771 119.800 -0.077 0.000 2.135 122 Q HA -0.256 4.083 4.340 -0.001 0.000 0.204 122 Q C 1.913 177.835 176.000 -0.130 0.000 0.981 122 Q CA 1.548 57.315 55.803 -0.061 0.000 0.856 122 Q CB 0.095 28.812 28.738 -0.035 0.000 0.902 122 Q HN 0.544 nan 8.270 nan 0.000 0.425 123 Q N -0.267 119.420 119.800 -0.189 0.000 2.403 123 Q HA 0.033 4.372 4.340 -0.001 0.000 0.203 123 Q C -0.500 175.268 176.000 -0.386 0.000 0.932 123 Q CA 0.154 55.822 55.803 -0.225 0.000 0.945 123 Q CB 0.466 29.095 28.738 -0.182 0.000 1.045 123 Q HN 0.193 nan 8.270 nan 0.000 0.511 124 K N 0.406 120.408 120.400 -0.663 0.000 3.117 124 K HA -0.197 4.123 4.320 -0.001 0.000 0.269 124 K C -0.681 175.125 176.600 -1.322 0.000 1.098 124 K CA 0.525 55.977 56.287 -1.391 0.000 0.785 124 K CB -1.348 30.642 32.500 -0.850 0.000 1.242 124 K HN 0.264 nan 8.250 nan 0.000 0.491 125 R N 0.379 120.397 120.500 -0.803 0.000 3.171 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.241 125 R C 0.721 176.863 176.300 -0.264 0.000 1.421 125 R CA -0.347 55.489 56.100 -0.439 0.000 1.444 125 R CB -0.141 30.015 30.300 -0.240 0.000 1.247 125 R HN 0.282 nan 8.270 nan 0.000 0.636 126 W N 0.781 122.079 121.300 -0.003 0.000 2.335 126 W HA -0.186 4.474 4.660 0.000 0.000 0.311 126 W C 1.208 177.737 176.519 0.017 0.000 1.213 126 W CA 0.473 57.825 57.345 0.012 0.000 1.274 126 W CB -0.063 29.414 29.460 0.028 0.000 1.148 126 W HN 0.374 nan 8.180 nan 0.000 0.498 127 D N 0.197 120.729 120.400 0.219 0.000 2.144 127 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 127 D C 1.780 178.127 176.300 0.078 0.000 0.978 127 D CA 1.492 55.570 54.000 0.130 0.000 0.833 127 D CB -0.467 40.389 40.800 0.093 0.000 0.961 127 D HN 0.269 nan 8.370 nan 0.000 0.470 128 E N 0.409 120.634 120.200 0.041 0.000 2.072 128 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 128 E C 2.085 178.700 176.600 0.024 0.000 0.985 128 E CA 0.965 57.373 56.400 0.014 0.000 0.801 128 E CB -0.063 29.625 29.700 -0.020 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.452 129 A N 1.462 124.304 122.820 0.037 0.000 1.902 129 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 129 A C 2.397 180.024 177.584 0.072 0.000 1.181 129 A CA 1.684 53.742 52.037 0.035 0.000 0.623 129 A CB -0.723 18.292 19.000 0.025 0.000 0.818 129 A HN 0.296 nan 8.150 nan 0.000 0.443 130 A N -0.650 122.238 122.820 0.113 0.000 1.902 130 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 130 A C 2.245 179.869 177.584 0.067 0.000 1.181 130 A CA 1.825 53.940 52.037 0.129 0.000 0.623 130 A CB -0.893 18.192 19.000 0.141 0.000 0.818 130 A HN 0.378 nan 8.150 nan 0.000 0.443 131 V N 0.999 120.937 119.914 0.039 0.000 2.307 131 V HA -0.251 3.868 4.120 -0.001 0.000 0.245 131 V C 2.523 178.612 176.094 -0.007 0.000 1.045 131 V CA 2.117 64.414 62.300 -0.004 0.000 1.024 131 V CB -0.869 30.953 31.823 -0.003 0.000 0.651 131 V HN 0.748 nan 8.190 nan 0.000 0.449 132 N N 0.235 118.949 118.700 0.024 0.000 2.120 132 N HA -0.144 4.595 4.740 -0.001 0.000 0.188 132 N C 1.908 177.480 175.510 0.105 0.000 1.024 132 N CA 1.481 54.553 53.050 0.038 0.000 0.852 132 N CB -0.110 38.397 38.487 0.033 0.000 1.003 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.823 122.152 121.223 0.177 0.000 2.127 133 L HA -0.138 4.201 4.340 -0.001 0.000 0.211 133 L C 2.473 179.560 176.870 0.361 0.000 1.089 133 L CA 1.191 56.262 54.840 0.384 0.000 0.757 133 L CB -0.371 41.945 42.059 0.428 0.000 0.899 133 L HN 0.193 nan 8.230 nan 0.000 0.434 134 A N -0.426 122.415 122.820 0.035 0.000 2.119 134 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 134 A C 1.279 178.706 177.584 -0.262 0.000 1.153 134 A CA 0.710 52.505 52.037 -0.404 0.000 0.692 134 A CB -0.221 18.326 19.000 -0.755 0.000 0.799 134 A HN 0.283 nan 8.150 nan 0.000 0.458 135 K N 1.763 122.134 120.400 -0.048 0.000 2.518 135 K HA 0.262 4.581 4.320 -0.001 0.000 0.244 135 K C -0.623 176.017 176.600 0.066 0.000 1.232 135 K CA 0.184 56.470 56.287 -0.002 0.000 1.189 135 K CB -0.062 32.428 32.500 -0.018 0.000 1.737 135 K HN 0.473 nan 8.250 nan 0.000 0.333 136 S N -1.040 114.764 115.700 0.173 0.000 2.570 136 S HA 0.299 4.768 4.470 -0.001 0.000 0.270 136 S C 0.530 175.302 174.600 0.286 0.000 1.149 136 S CA -1.167 57.170 58.200 0.228 0.000 0.837 136 S CB 2.088 65.583 63.200 0.492 0.000 1.124 136 S HN 0.475 nan 8.310 nan 0.000 0.465 137 R N -0.157 120.487 120.500 0.241 0.000 2.096 137 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 137 R C 1.856 178.345 176.300 0.316 0.000 1.127 137 R CA 2.009 58.245 56.100 0.227 0.000 0.968 137 R CB -0.453 29.958 30.300 0.185 0.000 0.861 137 R HN 0.802 nan 8.270 nan 0.000 0.440 138 W N 0.638 122.082 121.300 0.239 0.000 2.302 138 W HA -0.325 4.335 4.660 -0.000 0.000 0.320 138 W C 1.857 178.509 176.519 0.221 0.000 1.241 138 W CA 2.004 59.498 57.345 0.249 0.000 1.264 138 W CB -1.016 28.662 29.460 0.364 0.000 1.154 138 W HN 0.212 nan 8.180 nan 0.000 0.483 139 Y N 1.447 121.741 120.300 -0.010 0.000 2.242 139 Y HA -0.202 4.348 4.550 -0.001 0.000 0.291 139 Y C 2.152 177.964 175.900 -0.147 0.000 1.137 139 Y CA 2.666 60.592 58.100 -0.289 0.000 1.181 139 Y CB -0.916 37.486 38.460 -0.097 0.000 0.989 139 Y HN 0.026 nan 8.280 nan 0.000 0.527 140 N N -0.656 118.101 118.700 0.094 0.000 2.244 140 N HA -0.160 4.580 4.740 -0.001 0.000 0.183 140 N C 1.608 177.071 175.510 -0.077 0.000 1.016 140 N CA 1.244 54.298 53.050 0.007 0.000 0.866 140 N CB -0.025 38.528 38.487 0.109 0.000 0.980 140 N HN 0.357 nan 8.380 nan 0.000 0.430 141 Q N -0.581 119.193 119.800 -0.042 0.000 2.204 141 Q HA 0.067 4.407 4.340 -0.001 0.000 0.198 141 Q C 0.452 176.397 176.000 -0.092 0.000 0.946 141 Q CA 1.024 56.806 55.803 -0.035 0.000 0.859 141 Q CB 0.161 28.924 28.738 0.040 0.000 0.946 141 Q HN 0.415 nan 8.270 nan 0.000 0.474 142 T N -1.921 112.530 114.554 -0.173 0.000 3.504 142 T HA 0.289 4.639 4.350 -0.001 0.000 0.286 142 T C -2.349 172.115 174.700 -0.393 0.000 1.530 142 T CA -1.552 60.426 62.100 -0.203 0.000 1.652 142 T CB 1.294 70.110 68.868 -0.086 0.000 0.895 142 T HN -0.128 nan 8.240 nan 0.000 0.674 143 P HA -0.108 nan 4.420 nan 0.000 0.215 143 P C 1.289 178.308 177.300 -0.468 0.000 1.153 143 P CA 1.182 63.874 63.100 -0.681 0.000 0.853 143 P CB 0.186 31.536 31.700 -0.584 0.000 0.788 144 N N -0.367 118.163 118.700 -0.282 0.000 2.142 144 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 144 N C 1.992 177.396 175.510 -0.176 0.000 1.023 144 N CA 0.931 53.863 53.050 -0.198 0.000 0.852 144 N CB -0.742 37.662 38.487 -0.139 0.000 0.998 144 N HN 0.189 nan 8.380 nan 0.000 0.424 145 R N 0.880 121.288 120.500 -0.153 0.000 2.066 145 R HA 0.010 4.349 4.340 -0.001 0.000 0.232 145 R C 2.048 178.286 176.300 -0.103 0.000 1.131 145 R CA 1.351 57.411 56.100 -0.067 0.000 0.955 145 R CB -0.254 30.060 30.300 0.023 0.000 0.851 145 R HN 0.152 nan 8.270 nan 0.000 0.432 146 A N 1.257 123.852 122.820 -0.375 0.000 1.917 146 A HA -0.228 4.091 4.320 -0.001 0.000 0.219 146 A C 2.069 179.511 177.584 -0.237 0.000 1.182 146 A CA 1.896 53.505 52.037 -0.712 0.000 0.633 146 A CB -0.436 17.746 19.000 -1.363 0.000 0.819 146 A HN 0.356 nan 8.150 nan 0.000 0.448 147 K N -0.706 119.596 120.400 -0.163 0.000 2.103 147 K HA -0.121 4.198 4.320 -0.001 0.000 0.207 147 K C 2.333 178.931 176.600 -0.004 0.000 1.048 147 K CA 1.558 57.841 56.287 -0.008 0.000 0.930 147 K CB -0.155 32.322 32.500 -0.038 0.000 0.716 147 K HN 0.445 nan 8.250 nan 0.000 0.444 148 R N -0.062 120.399 120.500 -0.064 0.000 2.075 148 R HA -0.091 4.248 4.340 -0.001 0.000 0.232 148 R C 2.210 178.564 176.300 0.090 0.000 1.126 148 R CA 1.340 57.374 56.100 -0.109 0.000 0.963 148 R CB -0.342 29.730 30.300 -0.381 0.000 0.858 148 R HN 0.031 nan 8.270 nan 0.000 0.435 149 V N 1.356 121.386 119.914 0.193 0.000 2.358 149 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 149 V C 2.262 178.484 176.094 0.213 0.000 1.047 149 V CA 1.582 64.016 62.300 0.224 0.000 1.035 149 V CB -0.376 31.694 31.823 0.412 0.000 0.658 149 V HN 0.250 nan 8.190 nan 0.000 0.452 150 I N 0.159 120.937 120.570 0.347 0.000 2.163 150 I HA -0.278 3.891 4.170 -0.001 0.000 0.243 150 I C 2.549 178.814 176.117 0.246 0.000 1.085 150 I CA 2.000 63.535 61.300 0.392 0.000 1.347 150 I CB -0.648 37.540 38.000 0.314 0.000 1.044 150 I HN 0.296 nan 8.210 nan 0.000 0.408 151 T N -0.149 114.485 114.554 0.134 0.000 2.833 151 T HA -0.152 4.197 4.350 -0.001 0.000 0.269 151 T C 1.877 176.587 174.700 0.017 0.000 1.054 151 T CA 1.884 64.025 62.100 0.069 0.000 1.135 151 T CB -0.284 68.603 68.868 0.031 0.000 0.869 151 T HN 0.397 nan 8.240 nan 0.000 0.466 152 T N 1.585 116.132 114.554 -0.011 0.000 2.746 152 T HA -0.032 4.317 4.350 -0.001 0.000 0.267 152 T C 1.523 176.086 174.700 -0.228 0.000 1.039 152 T CA 1.009 63.007 62.100 -0.171 0.000 1.142 152 T CB -0.422 68.313 68.868 -0.222 0.000 0.866 152 T HN 0.277 nan 8.240 nan 0.000 0.444 153 F N 1.189 121.085 119.950 -0.091 0.000 2.186 153 F HA 0.141 4.668 4.527 -0.001 0.000 0.299 153 F C 2.567 178.246 175.800 -0.201 0.000 1.090 153 F CA 0.479 58.397 58.000 -0.138 0.000 1.307 153 F CB -0.426 38.600 39.000 0.043 0.000 1.019 153 F HN -0.034 nan 8.300 nan 0.000 0.489 154 R N -0.139 120.443 120.500 0.137 0.000 2.073 154 R HA -0.154 4.185 4.340 -0.001 0.000 0.234 154 R C 2.230 178.464 176.300 -0.111 0.000 1.134 154 R CA 2.134 58.281 56.100 0.078 0.000 0.952 154 R CB -0.434 29.931 30.300 0.109 0.000 0.850 154 R HN 0.420 nan 8.270 nan 0.000 0.433 155 T N -4.537 109.927 114.554 -0.150 0.000 3.044 155 T HA 0.161 4.511 4.350 -0.001 0.000 0.255 155 T C 1.345 175.861 174.700 -0.305 0.000 1.073 155 T CA 0.674 62.663 62.100 -0.186 0.000 1.125 155 T CB 0.586 69.391 68.868 -0.104 0.000 0.908 155 T HN 0.397 nan 8.240 nan 0.000 0.480 156 G N 1.638 110.199 108.800 -0.398 0.000 2.148 156 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.254 156 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.254 156 G C 0.258 174.924 174.900 -0.390 0.000 0.981 156 G CA 0.819 45.653 45.100 -0.443 0.000 0.670 156 G HN 1.272 nan 8.290 nan 0.000 0.528 157 T N -4.584 109.767 114.554 -0.338 0.000 2.888 157 T HA 0.581 4.930 4.350 -0.001 0.000 0.288 157 T C 0.343 174.862 174.700 -0.302 0.000 1.063 157 T CA -0.475 61.451 62.100 -0.290 0.000 1.010 157 T CB 1.347 70.157 68.868 -0.097 0.000 1.214 157 T HN 0.295 nan 8.240 nan 0.000 0.533 158 W N 0.362 121.662 121.300 0.001 0.000 3.400 158 W HA 0.240 4.900 4.660 -0.001 0.000 0.347 158 W C 0.899 177.479 176.519 0.102 0.000 1.218 158 W CA -0.569 56.813 57.345 0.062 0.000 1.837 158 W CB 0.026 29.504 29.460 0.030 0.000 1.067 158 W HN 0.731 nan 8.180 nan 0.000 0.701 159 D N 0.893 121.416 120.400 0.204 0.000 2.172 159 D HA -0.235 4.404 4.640 -0.001 0.000 0.196 159 D C 2.199 178.569 176.300 0.116 0.000 0.999 159 D CA 1.762 55.847 54.000 0.141 0.000 0.856 159 D CB -0.587 40.252 40.800 0.064 0.000 0.934 159 D HN 0.215 nan 8.370 nan 0.000 0.453 160 A N -0.501 122.378 122.820 0.098 0.000 2.172 160 A HA -0.143 4.176 4.320 -0.001 0.000 0.216 160 A C 1.238 178.695 177.584 -0.211 0.000 1.154 160 A CA 0.791 52.781 52.037 -0.078 0.000 0.701 160 A CB -0.545 18.360 19.000 -0.157 0.000 0.789 160 A HN 0.278 nan 8.150 nan 0.000 0.465 161 Y N -0.322 120.043 120.300 0.108 0.000 2.467 161 Y HA 0.245 4.794 4.550 -0.002 0.000 0.250 161 Y C 0.833 176.762 175.900 0.047 0.000 1.155 161 Y CA -0.079 58.073 58.100 0.087 0.000 1.249 161 Y CB 0.296 38.831 38.460 0.125 0.000 1.146 161 Y HN 0.164 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.485 120.400 0.142 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.084 0.000 0.838 162 K CB 0.000 32.551 32.500 0.085 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543