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 130l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE STFRTGTWDA 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 0.000 175.750 176.300 -0.917 0.000 1.140 1 M CA 0.000 54.763 55.300 -0.894 0.000 0.988 1 M CB 0.000 31.672 32.600 -1.547 0.000 1.302 2 N N 1.359 119.620 118.700 -0.732 0.000 3.039 2 N HA 0.477 5.216 4.740 -0.001 0.000 0.257 2 N C -0.106 175.244 175.510 -0.266 0.000 1.497 2 N CA -0.608 52.239 53.050 -0.339 0.000 0.861 2 N CB 0.241 38.688 38.487 -0.067 0.000 1.479 2 N HN 0.641 nan 8.380 nan 0.000 0.547 3 I N -0.321 120.203 120.570 -0.078 0.000 2.194 3 I HA -0.050 4.119 4.170 -0.001 0.000 0.246 3 I C 1.149 177.101 176.117 -0.276 0.000 1.093 3 I CA 1.482 62.676 61.300 -0.176 0.000 1.355 3 I CB -0.531 37.320 38.000 -0.248 0.000 1.046 3 I HN 0.602 nan 8.210 nan 0.000 0.413 4 F N 0.873 120.739 119.950 -0.140 0.000 2.113 4 F HA -0.148 4.379 4.527 -0.001 0.000 0.297 4 F C 2.511 178.342 175.800 0.051 0.000 1.103 4 F CA 1.788 59.743 58.000 -0.075 0.000 1.248 4 F CB -0.729 38.208 39.000 -0.106 0.000 0.999 4 F HN 0.095 nan 8.300 nan 0.000 0.475 5 E N -0.107 120.158 120.200 0.108 0.000 2.110 5 E HA -0.258 4.091 4.350 -0.001 0.000 0.193 5 E C 2.197 178.742 176.600 -0.092 0.000 0.988 5 E CA 1.300 57.695 56.400 -0.008 0.000 0.804 5 E CB -0.287 29.331 29.700 -0.137 0.000 0.745 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.723 120.185 119.600 -0.230 0.000 2.067 6 M HA -0.189 4.291 4.480 -0.001 0.000 0.260 6 M C 2.134 178.360 176.300 -0.125 0.000 1.069 6 M CA 1.539 56.631 55.300 -0.346 0.000 1.117 6 M CB -0.019 32.333 32.600 -0.414 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.227 120.948 121.223 -0.082 0.000 2.131 7 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 7 L C 2.583 179.430 176.870 -0.039 0.000 1.092 7 L CA 1.053 55.854 54.840 -0.066 0.000 0.759 7 L CB -0.559 41.388 42.059 -0.187 0.000 0.903 7 L HN 0.348 nan 8.230 nan 0.000 0.435 8 R N 0.653 121.164 120.500 0.018 0.000 2.148 8 R HA -0.104 4.236 4.340 -0.001 0.000 0.227 8 R C 1.973 178.254 176.300 -0.031 0.000 1.103 8 R CA 1.385 57.437 56.100 -0.080 0.000 0.983 8 R CB -0.334 29.968 30.300 0.004 0.000 0.874 8 R HN 0.281 nan 8.270 nan 0.000 0.451 9 I N 0.259 120.847 120.570 0.031 0.000 2.286 9 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 9 I C 1.356 177.530 176.117 0.095 0.000 1.104 9 I CA 1.279 62.627 61.300 0.080 0.000 1.397 9 I CB -0.191 37.916 38.000 0.178 0.000 1.072 9 I HN 0.163 nan 8.210 nan 0.000 0.417 10 D N 0.414 120.892 120.400 0.130 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.001 0.000 0.203 10 D C 2.064 178.419 176.300 0.093 0.000 0.969 10 D CA 1.062 55.144 54.000 0.136 0.000 0.842 10 D CB 0.015 40.929 40.800 0.190 0.000 0.957 10 D HN 0.317 nan 8.370 nan 0.000 0.484 11 E N -0.036 120.196 120.200 0.054 0.000 2.251 11 E HA 0.202 4.551 4.350 -0.001 0.000 0.194 11 E C 1.406 178.021 176.600 0.025 0.000 0.964 11 E CA 0.539 56.983 56.400 0.075 0.000 0.868 11 E CB 0.643 30.386 29.700 0.072 0.000 0.828 11 E HN 0.191 nan 8.360 nan 0.000 0.481 12 G N 1.536 110.316 108.800 -0.033 0.000 2.693 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.226 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.226 12 G C -0.851 173.993 174.900 -0.094 0.000 1.354 12 G CA -0.065 44.995 45.100 -0.067 0.000 0.873 12 G HN 0.218 nan 8.290 nan 0.000 0.562 13 L N -0.371 120.793 121.223 -0.100 0.000 2.470 13 L HA 0.888 5.227 4.340 -0.001 0.000 0.268 13 L C -0.226 176.590 176.870 -0.091 0.000 0.964 13 L CA -0.623 54.169 54.840 -0.080 0.000 0.839 13 L CB 1.861 43.877 42.059 -0.071 0.000 1.276 13 L HN 0.835 nan 8.230 nan 0.000 0.403 14 R N 5.285 125.753 120.500 -0.054 0.000 2.575 14 R HA 0.497 4.836 4.340 -0.001 0.000 0.293 14 R C -0.139 176.205 176.300 0.073 0.000 0.983 14 R CA -0.704 55.360 56.100 -0.060 0.000 0.887 14 R CB 1.931 32.056 30.300 -0.292 0.000 1.184 14 R HN 0.719 nan 8.270 nan 0.000 0.445 15 L N 1.156 122.410 121.223 0.051 0.000 2.607 15 L HA 0.243 4.582 4.340 -0.001 0.000 0.228 15 L C 0.588 177.510 176.870 0.087 0.000 1.123 15 L CA 0.481 55.361 54.840 0.067 0.000 0.890 15 L CB 0.058 42.138 42.059 0.035 0.000 1.103 15 L HN 0.316 nan 8.230 nan 0.000 0.468 16 K N 1.136 121.608 120.400 0.121 0.000 2.375 16 K HA 0.406 4.725 4.320 -0.001 0.000 0.249 16 K C -0.395 176.333 176.600 0.214 0.000 0.942 16 K CA -0.831 55.532 56.287 0.126 0.000 0.806 16 K CB 2.486 35.042 32.500 0.093 0.000 1.227 16 K HN -0.123 nan 8.250 nan 0.000 0.430 17 I N 4.723 125.386 120.570 0.155 0.000 2.919 17 I HA -0.162 4.008 4.170 -0.001 0.000 0.303 17 I C -0.021 176.261 176.117 0.275 0.000 1.221 17 I CA 0.709 62.104 61.300 0.158 0.000 1.444 17 I CB -0.218 37.810 38.000 0.046 0.000 1.331 17 I HN 0.532 nan 8.210 nan 0.000 0.572 18 Y N 4.435 124.839 120.300 0.173 0.000 2.644 18 Y HA 0.643 5.193 4.550 -0.001 0.000 0.338 18 Y C -1.175 174.828 175.900 0.171 0.000 1.119 18 Y CA -1.622 56.570 58.100 0.153 0.000 1.060 18 Y CB 0.909 39.423 38.460 0.090 0.000 1.294 18 Y HN 0.261 nan 8.280 nan 0.000 0.472 19 K N 2.158 122.660 120.400 0.171 0.000 2.159 19 K HA 0.218 4.538 4.320 -0.001 0.000 0.266 19 K C -0.838 175.793 176.600 0.052 0.000 0.975 19 K CA -0.830 55.431 56.287 -0.044 0.000 0.865 19 K CB 1.187 33.612 32.500 -0.126 0.000 1.087 19 K HN 0.849 nan 8.250 nan 0.000 0.446 20 D N 0.629 120.996 120.400 -0.056 0.000 2.356 20 D HA -0.094 4.545 4.640 -0.001 0.000 0.258 20 D C 1.145 177.452 176.300 0.011 0.000 1.279 20 D CA -0.084 53.950 54.000 0.056 0.000 1.016 20 D CB -0.014 40.824 40.800 0.062 0.000 1.107 20 D HN 0.579 nan 8.370 nan 0.000 0.544 21 T N -3.216 111.359 114.554 0.035 0.000 2.929 21 T HA -0.126 4.223 4.350 -0.001 0.000 0.271 21 T C 1.014 175.661 174.700 -0.089 0.000 1.085 21 T CA 0.890 62.988 62.100 -0.003 0.000 1.125 21 T CB -0.243 68.645 68.868 0.033 0.000 0.874 21 T HN 0.442 nan 8.240 nan 0.000 0.494 22 E N 0.920 121.004 120.200 -0.193 0.000 2.474 22 E HA 0.266 4.615 4.350 -0.001 0.000 0.195 22 E C 1.486 177.697 176.600 -0.648 0.000 1.039 22 E CA 0.438 56.593 56.400 -0.409 0.000 0.881 22 E CB 0.193 29.569 29.700 -0.540 0.000 0.970 22 E HN 0.714 nan 8.360 nan 0.000 0.486 23 G N 1.518 110.046 108.800 -0.454 0.000 2.137 23 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.237 23 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.237 23 G C -0.347 174.282 174.900 -0.452 0.000 1.002 23 G CA -0.021 44.845 45.100 -0.390 0.000 0.702 23 G HN 0.138 nan 8.290 nan 0.000 0.515 24 Y N -0.601 119.580 120.300 -0.199 0.000 2.320 24 Y HA 0.620 5.169 4.550 -0.001 0.000 0.324 24 Y C 0.773 176.520 175.900 -0.254 0.000 1.190 24 Y CA -1.951 56.010 58.100 -0.231 0.000 1.215 24 Y CB 0.509 38.899 38.460 -0.118 0.000 1.221 24 Y HN 0.173 nan 8.280 nan 0.000 0.486 25 Y N 1.331 121.683 120.300 0.087 0.000 2.544 25 Y HA 0.288 4.837 4.550 -0.002 0.000 0.330 25 Y C 0.646 176.463 175.900 -0.138 0.000 1.136 25 Y CA 0.126 58.195 58.100 -0.052 0.000 1.417 25 Y CB 0.250 38.700 38.460 -0.016 0.000 1.229 25 Y HN 0.517 nan 8.280 nan 0.000 0.532 26 T N 4.388 118.842 114.554 -0.166 0.000 2.865 26 T HA 0.730 5.079 4.350 -0.001 0.000 0.294 26 T C -1.240 173.254 174.700 -0.344 0.000 1.119 26 T CA -0.721 61.183 62.100 -0.326 0.000 1.007 26 T CB 2.139 70.633 68.868 -0.624 0.000 1.225 26 T HN 0.517 nan 8.240 nan 0.000 0.515 27 I N -0.738 119.805 120.570 -0.045 0.000 3.181 27 I HA 0.579 4.748 4.170 -0.001 0.000 0.311 27 I C 0.535 176.837 176.117 0.309 0.000 1.287 27 I CA 0.360 61.776 61.300 0.194 0.000 0.958 27 I CB 1.595 39.687 38.000 0.154 0.000 1.294 27 I HN 0.922 nan 8.210 nan 0.000 0.467 28 G N 4.038 113.015 108.800 0.295 0.000 2.556 28 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.283 28 G C -0.104 174.899 174.900 0.171 0.000 1.177 28 G CA 0.330 45.542 45.100 0.186 0.000 0.978 28 G HN 0.750 nan 8.290 nan 0.000 0.554 29 I N 2.768 123.394 120.570 0.094 0.000 2.325 29 I HA 0.472 4.641 4.170 -0.001 0.000 0.285 29 I C 1.391 177.637 176.117 0.215 0.000 1.128 29 I CA 0.808 62.081 61.300 -0.046 0.000 1.261 29 I CB 0.168 37.795 38.000 -0.621 0.000 1.529 29 I HN 1.809 nan 8.210 nan 0.000 0.557 30 G N 2.702 111.694 108.800 0.320 0.000 2.176 30 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.252 30 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.252 30 G C 0.130 175.194 174.900 0.273 0.000 1.024 30 G CA -0.015 45.310 45.100 0.375 0.000 0.755 30 G HN 0.731 nan 8.290 nan 0.000 0.507 31 H N -0.332 118.831 119.070 0.155 0.000 2.846 31 H HA 0.554 5.109 4.556 -0.001 0.000 0.278 31 H C 0.661 175.986 175.328 -0.005 0.000 1.117 31 H CA -0.788 55.296 56.048 0.061 0.000 1.406 31 H CB 0.493 30.312 29.762 0.095 0.000 1.445 31 H HN 0.383 nan 8.280 nan 0.000 0.469 32 L N 5.453 126.419 121.223 -0.427 0.000 2.453 32 L HA 0.069 4.408 4.340 -0.001 0.000 0.272 32 L C -0.108 176.588 176.870 -0.290 0.000 1.182 32 L CA 0.414 55.085 54.840 -0.282 0.000 0.858 32 L CB 0.388 42.301 42.059 -0.242 0.000 1.120 32 L HN 0.866 nan 8.230 nan 0.000 0.474 33 L N 2.796 123.967 121.223 -0.086 0.000 2.200 33 L HA 0.259 4.599 4.340 -0.001 0.000 0.200 33 L C 0.792 177.643 176.870 -0.032 0.000 1.072 33 L CA 0.710 55.547 54.840 -0.006 0.000 0.787 33 L CB -0.023 42.072 42.059 0.060 0.000 0.957 33 L HN 0.792 nan 8.230 nan 0.000 0.459 34 T N -1.857 112.684 114.554 -0.021 0.000 2.830 34 T HA 0.215 4.564 4.350 -0.001 0.000 0.322 34 T C -0.511 174.126 174.700 -0.104 0.000 1.501 34 T CA -0.636 61.435 62.100 -0.048 0.000 1.036 34 T CB 1.547 70.429 68.868 0.023 0.000 1.379 34 T HN -0.009 nan 8.240 nan 0.000 0.493 35 K N 1.005 121.265 120.400 -0.234 0.000 2.374 35 K HA 0.226 4.545 4.320 -0.001 0.000 0.196 35 K C 0.863 177.430 176.600 -0.055 0.000 1.023 35 K CA -0.119 55.916 56.287 -0.419 0.000 1.103 35 K CB 0.454 32.568 32.500 -0.644 0.000 0.848 35 K HN 0.439 nan 8.250 nan 0.000 0.528 36 S N 1.679 117.392 115.700 0.022 0.000 2.576 36 S HA 0.111 4.580 4.470 -0.001 0.000 0.276 36 S C -1.753 172.967 174.600 0.201 0.000 1.339 36 S CA -1.371 56.882 58.200 0.089 0.000 1.039 36 S CB 0.753 63.990 63.200 0.062 0.000 0.902 36 S HN -0.088 nan 8.310 nan 0.000 0.516 37 P HA 0.051 nan 4.420 nan 0.000 0.229 37 P C 0.239 177.742 177.300 0.338 0.000 1.160 37 P CA 0.380 63.600 63.100 0.201 0.000 0.777 37 P CB -0.060 31.708 31.700 0.114 0.000 0.814 38 S N 0.241 116.078 115.700 0.228 0.000 2.481 38 S HA 0.112 4.581 4.470 -0.001 0.000 0.276 38 S C 1.109 175.714 174.600 0.007 0.000 1.247 38 S CA -0.639 57.639 58.200 0.130 0.000 1.053 38 S CB -0.082 63.150 63.200 0.053 0.000 0.925 38 S HN -0.125 nan 8.310 nan 0.000 0.491 39 L N 5.981 127.126 121.223 -0.129 0.000 2.275 39 L HA 0.042 4.381 4.340 -0.001 0.000 0.215 39 L C 1.741 178.444 176.870 -0.278 0.000 1.119 39 L CA 1.688 56.245 54.840 -0.472 0.000 0.790 39 L CB -0.622 41.261 42.059 -0.294 0.000 0.919 39 L HN 0.637 nan 8.230 nan 0.000 0.443 40 N N 0.043 118.663 118.700 -0.133 0.000 2.207 40 N HA -0.026 4.713 4.740 -0.001 0.000 0.182 40 N C 1.872 177.334 175.510 -0.079 0.000 1.020 40 N CA 1.397 54.394 53.050 -0.087 0.000 0.858 40 N CB -0.349 38.112 38.487 -0.043 0.000 0.991 40 N HN 0.463 nan 8.380 nan 0.000 0.427 41 A N 1.036 123.819 122.820 -0.060 0.000 1.940 41 A HA -0.039 4.280 4.320 -0.001 0.000 0.219 41 A C 2.315 179.864 177.584 -0.058 0.000 1.176 41 A CA 1.989 54.004 52.037 -0.036 0.000 0.631 41 A CB -0.740 18.259 19.000 -0.002 0.000 0.814 41 A HN 0.322 nan 8.150 nan 0.000 0.446 42 A N -0.362 122.381 122.820 -0.129 0.000 1.930 42 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 42 A C 2.108 179.627 177.584 -0.110 0.000 1.175 42 A CA 1.673 53.624 52.037 -0.144 0.000 0.627 42 A CB -0.370 18.407 19.000 -0.371 0.000 0.815 42 A HN 0.531 nan 8.150 nan 0.000 0.443 43 K N -0.281 120.041 120.400 -0.129 0.000 2.097 43 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 43 K C 2.422 178.995 176.600 -0.044 0.000 1.050 43 K CA 1.333 57.572 56.287 -0.079 0.000 0.938 43 K CB -0.163 32.291 32.500 -0.077 0.000 0.718 43 K HN 0.509 nan 8.250 nan 0.000 0.442 44 S N 1.105 116.779 115.700 -0.042 0.000 2.368 44 S HA -0.126 4.344 4.470 -0.001 0.000 0.224 44 S C 1.813 176.406 174.600 -0.012 0.000 1.029 44 S CA 1.023 59.209 58.200 -0.024 0.000 0.988 44 S CB -0.026 63.161 63.200 -0.022 0.000 0.838 44 S HN 0.168 nan 8.310 nan 0.000 0.462 45 E N 0.942 121.137 120.200 -0.009 0.000 2.106 45 E HA -0.083 4.266 4.350 -0.001 0.000 0.192 45 E C 2.063 178.676 176.600 0.022 0.000 0.984 45 E CA 0.841 57.247 56.400 0.010 0.000 0.806 45 E CB -0.600 29.110 29.700 0.017 0.000 0.750 45 E HN 0.514 nan 8.360 nan 0.000 0.458 46 L N 1.853 123.084 121.223 0.012 0.000 2.017 46 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 46 L C 1.545 178.417 176.870 0.004 0.000 1.073 46 L CA 1.953 56.803 54.840 0.017 0.000 0.745 46 L CB -0.452 41.612 42.059 0.008 0.000 0.894 46 L HN -0.097 nan 8.230 nan 0.000 0.432 47 D N -0.427 119.972 120.400 -0.003 0.000 2.144 47 D HA -0.209 4.430 4.640 -0.001 0.000 0.200 47 D C 2.118 178.416 176.300 -0.002 0.000 0.978 47 D CA 1.388 55.386 54.000 -0.004 0.000 0.833 47 D CB -0.071 40.724 40.800 -0.007 0.000 0.961 47 D HN 0.464 nan 8.370 nan 0.000 0.470 48 K N 0.806 121.207 120.400 0.001 0.000 2.097 48 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 48 K C 1.928 178.531 176.600 0.005 0.000 1.050 48 K CA 1.272 57.561 56.287 0.003 0.000 0.938 48 K CB -0.000 32.504 32.500 0.006 0.000 0.718 48 K HN 0.002 nan 8.250 nan 0.000 0.442 49 A N 1.014 123.839 122.820 0.007 0.000 1.968 49 A HA -0.041 4.278 4.320 -0.001 0.000 0.217 49 A C 1.944 179.513 177.584 -0.025 0.000 1.169 49 A CA 0.998 53.032 52.037 -0.005 0.000 0.638 49 A CB -0.247 18.750 19.000 -0.005 0.000 0.812 49 A HN 0.320 nan 8.150 nan 0.000 0.446 50 I N -1.443 119.115 120.570 -0.021 0.000 2.852 50 I HA 0.106 4.276 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 1.343 62.632 61.300 -0.019 0.000 1.480 50 I CB -1.400 36.591 38.000 -0.015 0.000 1.111 50 I HN 0.503 nan 8.210 nan 0.000 0.441 51 G N 2.888 111.684 108.800 -0.006 0.000 2.149 51 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.235 51 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.235 51 G C 0.366 175.264 174.900 -0.003 0.000 1.018 51 G CA 0.505 45.603 45.100 -0.004 0.000 0.728 51 G HN 0.606 nan 8.290 nan 0.000 0.508 52 R N -1.909 118.588 120.500 -0.004 0.000 2.716 52 R HA 0.512 4.851 4.340 -0.001 0.000 0.271 52 R C -1.079 175.219 176.300 -0.003 0.000 1.028 52 R CA -0.959 55.139 56.100 -0.003 0.000 0.883 52 R CB 0.286 30.584 30.300 -0.002 0.000 1.250 52 R HN 0.004 nan 8.270 nan 0.000 0.465 53 N N 0.754 119.452 118.700 -0.003 0.000 2.399 53 N HA 0.032 4.771 4.740 -0.001 0.000 0.259 53 N C 0.627 176.135 175.510 -0.003 0.000 1.160 53 N CA 0.433 53.480 53.050 -0.004 0.000 0.946 53 N CB 1.319 39.803 38.487 -0.004 0.000 1.156 53 N HN 0.678 nan 8.380 nan 0.000 0.489 54 T N -0.066 114.485 114.554 -0.004 0.000 3.040 54 T HA 0.061 4.410 4.350 -0.001 0.000 0.252 54 T C 0.921 175.620 174.700 -0.001 0.000 1.064 54 T CA 0.036 62.136 62.100 -0.001 0.000 1.110 54 T CB -0.058 68.810 68.868 0.001 0.000 0.921 54 T HN 0.509 nan 8.240 nan 0.000 0.480 55 N N 0.897 119.593 118.700 -0.006 0.000 2.741 55 N HA -0.161 4.578 4.740 -0.001 0.000 0.251 55 N C 0.943 176.450 175.510 -0.006 0.000 1.112 55 N CA 1.527 54.572 53.050 -0.007 0.000 0.750 55 N CB -1.577 36.908 38.487 -0.003 0.000 1.119 55 N HN 1.190 nan 8.380 nan 0.000 0.561 56 G N -2.948 105.848 108.800 -0.006 0.000 2.159 56 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.256 56 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.256 56 G C -0.118 174.795 174.900 0.023 0.000 0.977 56 G CA 0.400 45.500 45.100 -0.001 0.000 0.652 56 G HN 0.892 nan 8.290 nan 0.000 0.531 57 V N 1.624 121.551 119.914 0.021 0.000 2.656 57 V HA 0.824 4.944 4.120 -0.001 0.000 0.307 57 V C 0.471 176.581 176.094 0.025 0.000 1.051 57 V CA -0.436 61.882 62.300 0.029 0.000 0.893 57 V CB 1.926 33.763 31.823 0.023 0.000 0.999 57 V HN 0.752 nan 8.190 nan 0.000 0.426 58 I N 0.527 121.116 120.570 0.031 0.000 3.145 58 I HA 0.882 5.051 4.170 -0.001 0.000 0.313 58 I C 0.199 176.330 176.117 0.023 0.000 1.122 58 I CA -0.643 60.671 61.300 0.024 0.000 0.987 58 I CB 2.513 40.528 38.000 0.026 0.000 1.236 58 I HN 0.661 nan 8.210 nan 0.000 0.453 59 T N -1.051 113.513 114.554 0.018 0.000 2.862 59 T HA 0.317 4.666 4.350 -0.001 0.000 0.276 59 T C 0.794 175.506 174.700 0.020 0.000 0.974 59 T CA -0.404 61.706 62.100 0.016 0.000 0.966 59 T CB 1.717 70.592 68.868 0.011 0.000 1.072 59 T HN 0.893 nan 8.240 nan 0.000 0.538 60 K N 0.043 120.453 120.400 0.017 0.000 2.032 60 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 60 K C 1.594 178.210 176.600 0.027 0.000 1.048 60 K CA 1.944 58.242 56.287 0.019 0.000 0.927 60 K CB -0.387 32.120 32.500 0.012 0.000 0.712 60 K HN 0.602 nan 8.250 nan 0.000 0.441 61 D N 0.656 121.068 120.400 0.020 0.000 2.123 61 D HA -0.153 4.486 4.640 -0.001 0.000 0.196 61 D C 1.701 178.019 176.300 0.030 0.000 0.992 61 D CA 1.215 55.228 54.000 0.023 0.000 0.833 61 D CB -0.060 40.748 40.800 0.013 0.000 0.954 61 D HN 0.372 nan 8.370 nan 0.000 0.455 62 E N 0.354 120.568 120.200 0.023 0.000 2.077 62 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 62 E C 2.101 178.719 176.600 0.031 0.000 0.989 62 E CA 0.976 57.388 56.400 0.019 0.000 0.800 62 E CB -0.052 29.655 29.700 0.011 0.000 0.746 62 E HN 0.208 nan 8.360 nan 0.000 0.452 63 A N 1.409 124.255 122.820 0.043 0.000 1.877 63 A HA -0.256 4.063 4.320 -0.001 0.000 0.216 63 A C 1.929 179.586 177.584 0.122 0.000 1.186 63 A CA 1.596 53.672 52.037 0.066 0.000 0.620 63 A CB -0.457 18.575 19.000 0.054 0.000 0.822 63 A HN 0.163 nan 8.150 nan 0.000 0.443 64 E N -0.741 119.532 120.200 0.122 0.000 2.153 64 E HA -0.202 4.147 4.350 -0.001 0.000 0.194 64 E C 2.041 178.759 176.600 0.196 0.000 0.988 64 E CA 1.395 57.914 56.400 0.198 0.000 0.811 64 E CB -0.069 29.706 29.700 0.125 0.000 0.746 64 E HN 0.679 nan 8.360 nan 0.000 0.466 65 K N 0.776 121.244 120.400 0.113 0.000 2.062 65 K HA -0.081 4.238 4.320 -0.001 0.000 0.205 65 K C 1.957 178.617 176.600 0.101 0.000 1.051 65 K CA 0.692 57.029 56.287 0.084 0.000 0.941 65 K CB 0.061 32.584 32.500 0.038 0.000 0.719 65 K HN 0.058 nan 8.250 nan 0.000 0.440 66 L N 0.212 121.484 121.223 0.081 0.000 2.141 66 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 66 L C 2.316 179.348 176.870 0.270 0.000 1.094 66 L CA 0.723 55.588 54.840 0.042 0.000 0.763 66 L CB -0.451 41.523 42.059 -0.142 0.000 0.908 66 L HN 0.220 nan 8.230 nan 0.000 0.437 67 F N 1.464 121.512 119.950 0.163 0.000 2.113 67 F HA -0.178 4.349 4.527 -0.001 0.000 0.297 67 F C 2.438 178.432 175.800 0.323 0.000 1.103 67 F CA 1.354 59.524 58.000 0.283 0.000 1.248 67 F CB -0.526 38.628 39.000 0.257 0.000 0.999 67 F HN 0.102 nan 8.300 nan 0.000 0.475 68 N N 0.544 119.407 118.700 0.272 0.000 2.104 68 N HA -0.204 4.535 4.740 -0.001 0.000 0.190 68 N C 1.853 177.452 175.510 0.149 0.000 1.024 68 N CA 1.630 54.787 53.050 0.179 0.000 0.853 68 N CB -0.522 38.018 38.487 0.089 0.000 1.008 68 N HN 0.523 nan 8.380 nan 0.000 0.424 69 Q N 0.340 120.226 119.800 0.144 0.000 2.084 69 Q HA -0.104 4.235 4.340 -0.001 0.000 0.202 69 Q C 1.123 177.203 176.000 0.133 0.000 0.978 69 Q CA 1.091 56.961 55.803 0.113 0.000 0.844 69 Q CB -0.004 28.790 28.738 0.092 0.000 0.898 69 Q HN 0.328 nan 8.270 nan 0.000 0.426 70 D N -0.116 120.413 120.400 0.216 0.000 2.144 70 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 70 D C 1.910 178.351 176.300 0.235 0.000 0.978 70 D CA 0.819 54.962 54.000 0.237 0.000 0.833 70 D CB -0.012 41.007 40.800 0.365 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.470 71 V N 0.858 120.863 119.914 0.151 0.000 2.379 71 V HA -0.195 3.925 4.120 -0.001 0.000 0.245 71 V C 2.084 178.164 176.094 -0.023 0.000 1.044 71 V CA 1.595 63.869 62.300 -0.043 0.000 1.036 71 V CB -0.371 31.120 31.823 -0.553 0.000 0.664 71 V HN 0.076 nan 8.190 nan 0.000 0.453 72 D N 0.558 120.973 120.400 0.026 0.000 2.104 72 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 72 D C 2.134 178.440 176.300 0.010 0.000 0.994 72 D CA 1.627 55.642 54.000 0.025 0.000 0.830 72 D CB -0.144 40.685 40.800 0.049 0.000 0.959 72 D HN 0.353 nan 8.370 nan 0.000 0.452 73 A N 0.404 123.240 122.820 0.026 0.000 1.908 73 A HA -0.005 4.314 4.320 -0.001 0.000 0.218 73 A C 2.369 179.947 177.584 -0.010 0.000 1.181 73 A CA 2.293 54.334 52.037 0.008 0.000 0.627 73 A CB -1.102 17.907 19.000 0.015 0.000 0.818 73 A HN 0.343 nan 8.150 nan 0.000 0.445 74 A N -0.563 122.264 122.820 0.011 0.000 1.877 74 A HA -0.002 4.318 4.320 -0.001 0.000 0.216 74 A C 2.241 179.795 177.584 -0.051 0.000 1.186 74 A CA 1.794 53.833 52.037 0.004 0.000 0.620 74 A CB -1.017 18.034 19.000 0.085 0.000 0.822 74 A HN 0.399 nan 8.150 nan 0.000 0.443 75 V N -0.095 119.779 119.914 -0.067 0.000 2.287 75 V HA -0.294 3.825 4.120 -0.001 0.000 0.248 75 V C 2.657 178.652 176.094 -0.166 0.000 1.053 75 V CA 2.411 64.624 62.300 -0.145 0.000 1.027 75 V CB -0.803 30.956 31.823 -0.106 0.000 0.646 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N -0.159 120.285 120.500 -0.094 0.000 2.115 76 R HA -0.088 4.251 4.340 -0.001 0.000 0.230 76 R C 2.424 178.674 176.300 -0.084 0.000 1.111 76 R CA 1.310 57.361 56.100 -0.082 0.000 0.976 76 R CB -0.702 29.572 30.300 -0.043 0.000 0.870 76 R HN 0.616 nan 8.270 nan 0.000 0.445 77 G N 0.802 109.557 108.800 -0.074 0.000 2.402 77 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.216 77 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.216 77 G C 1.411 176.260 174.900 -0.084 0.000 1.162 77 G CA 0.412 45.473 45.100 -0.065 0.000 0.777 77 G HN 0.166 nan 8.290 nan 0.000 0.539 78 I N 0.472 120.967 120.570 -0.124 0.000 2.208 78 I HA -0.154 4.015 4.170 -0.001 0.000 0.245 78 I C 2.533 178.555 176.117 -0.157 0.000 1.097 78 I CA 0.850 62.059 61.300 -0.150 0.000 1.363 78 I CB -0.083 37.751 38.000 -0.276 0.000 1.051 78 I HN 0.129 nan 8.210 nan 0.000 0.413 79 L N -0.269 120.836 121.223 -0.196 0.000 2.376 79 L HA -0.098 4.241 4.340 -0.001 0.000 0.219 79 L C 2.397 179.225 176.870 -0.070 0.000 1.133 79 L CA 0.805 55.560 54.840 -0.142 0.000 0.816 79 L CB -0.440 41.528 42.059 -0.151 0.000 0.933 79 L HN 0.158 nan 8.230 nan 0.000 0.449 80 R N -0.536 119.926 120.500 -0.063 0.000 2.254 80 R HA 0.057 4.396 4.340 -0.001 0.000 0.195 80 R C 0.719 177.002 176.300 -0.028 0.000 0.957 80 R CA -0.123 55.954 56.100 -0.038 0.000 1.024 80 R CB 0.082 30.361 30.300 -0.036 0.000 0.952 80 R HN 0.227 nan 8.270 nan 0.000 0.484 81 N N 0.893 119.573 118.700 -0.033 0.000 2.430 81 N HA 0.046 4.785 4.740 -0.001 0.000 0.265 81 N C 0.531 176.037 175.510 -0.008 0.000 1.100 81 N CA 0.145 53.183 53.050 -0.020 0.000 0.961 81 N CB 1.688 40.161 38.487 -0.022 0.000 1.075 81 N HN 0.034 nan 8.380 nan 0.000 0.478 82 A N 4.795 127.613 122.820 -0.003 0.000 1.978 82 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 82 A C 2.012 179.602 177.584 0.010 0.000 1.170 82 A CA 1.410 53.450 52.037 0.004 0.000 0.636 82 A CB -0.090 18.912 19.000 0.003 0.000 0.810 82 A HN 0.792 nan 8.150 nan 0.000 0.448 83 K N -0.956 119.450 120.400 0.010 0.000 2.211 83 K HA 0.233 4.552 4.320 -0.001 0.000 0.201 83 K C 1.701 178.315 176.600 0.024 0.000 1.052 83 K CA 0.568 56.864 56.287 0.015 0.000 0.973 83 K CB -0.084 32.425 32.500 0.015 0.000 0.766 83 K HN 0.454 nan 8.250 nan 0.000 0.466 84 L N 0.607 121.842 121.223 0.021 0.000 2.162 84 L HA -0.031 4.308 4.340 -0.001 0.000 0.205 84 L C 2.436 179.350 176.870 0.074 0.000 1.086 84 L CA 0.762 55.625 54.840 0.038 0.000 0.778 84 L CB -0.268 41.799 42.059 0.013 0.000 0.928 84 L HN 0.089 nan 8.230 nan 0.000 0.446 85 K N 0.774 121.202 120.400 0.048 0.000 2.044 85 K HA -0.176 4.143 4.320 -0.001 0.000 0.210 85 K C -0.602 176.071 176.600 0.121 0.000 1.049 85 K CA 1.668 57.999 56.287 0.074 0.000 0.927 85 K CB -0.733 31.784 32.500 0.028 0.000 0.713 85 K HN 0.175 nan 8.250 nan 0.000 0.443 86 P HA -0.094 nan 4.420 nan 0.000 0.219 86 P C 1.460 178.811 177.300 0.084 0.000 1.150 86 P CA 0.899 64.042 63.100 0.072 0.000 0.814 86 P CB 0.007 31.732 31.700 0.042 0.000 0.787 87 V N -0.920 119.050 119.914 0.093 0.000 2.270 87 V HA -0.258 3.861 4.120 -0.001 0.000 0.245 87 V C 2.481 178.655 176.094 0.133 0.000 1.043 87 V CA 1.674 64.030 62.300 0.094 0.000 1.014 87 V CB -1.625 30.246 31.823 0.079 0.000 0.645 87 V HN -0.025 nan 8.190 nan 0.000 0.447 88 Y N 1.619 121.948 120.300 0.048 0.000 2.114 88 Y HA -0.304 4.244 4.550 -0.003 0.000 0.282 88 Y C 2.391 178.321 175.900 0.050 0.000 1.165 88 Y CA 2.234 60.366 58.100 0.053 0.000 1.148 88 Y CB -0.360 38.122 38.460 0.036 0.000 0.972 88 Y HN 0.307 nan 8.280 nan 0.000 0.504 89 D N -0.931 119.576 120.400 0.179 0.000 2.218 89 D HA -0.153 4.487 4.640 -0.001 0.000 0.204 89 D C 2.346 178.658 176.300 0.021 0.000 0.976 89 D CA 1.548 55.602 54.000 0.090 0.000 0.853 89 D CB -0.417 40.447 40.800 0.107 0.000 0.939 89 D HN 0.497 nan 8.370 nan 0.000 0.481 90 S N -0.679 115.041 115.700 0.033 0.000 2.527 90 S HA 0.035 4.504 4.470 -0.001 0.000 0.222 90 S C 1.005 175.633 174.600 0.046 0.000 0.985 90 S CA -0.134 58.088 58.200 0.036 0.000 0.921 90 S CB -0.104 63.122 63.200 0.045 0.000 0.772 90 S HN 0.082 nan 8.310 nan 0.000 0.529 91 L N 2.868 124.092 121.223 0.001 0.000 2.421 91 L HA 0.392 4.731 4.340 -0.001 0.000 0.263 91 L C 0.602 177.428 176.870 -0.073 0.000 1.122 91 L CA -0.941 53.904 54.840 0.009 0.000 0.804 91 L CB 0.506 42.548 42.059 -0.028 0.000 1.150 91 L HN 0.365 nan 8.230 nan 0.000 0.457 92 D N 0.906 121.268 120.400 -0.063 0.000 2.411 92 D HA 0.121 4.761 4.640 -0.001 0.000 0.251 92 D C 0.746 176.948 176.300 -0.163 0.000 1.201 92 D CA -0.179 53.761 54.000 -0.101 0.000 0.996 92 D CB 1.412 42.149 40.800 -0.104 0.000 1.101 92 D HN 0.558 nan 8.370 nan 0.000 0.504 93 A N 0.520 123.259 122.820 -0.134 0.000 1.908 93 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 93 A C 2.384 179.863 177.584 -0.177 0.000 1.181 93 A CA 1.613 53.578 52.037 -0.121 0.000 0.627 93 A CB -0.937 18.041 19.000 -0.035 0.000 0.818 93 A HN 0.439 nan 8.150 nan 0.000 0.445 94 V N -0.041 119.698 119.914 -0.291 0.000 2.261 94 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 94 V C 2.603 178.369 176.094 -0.547 0.000 1.047 94 V CA 2.268 64.221 62.300 -0.577 0.000 1.015 94 V CB -0.841 30.519 31.823 -0.771 0.000 0.642 94 V HN 0.527 nan 8.190 nan 0.000 0.446 95 R N -0.390 119.861 120.500 -0.415 0.000 2.115 95 R HA -0.071 4.268 4.340 -0.001 0.000 0.230 95 R C 2.527 178.699 176.300 -0.213 0.000 1.111 95 R CA 1.021 56.917 56.100 -0.340 0.000 0.976 95 R CB -0.317 29.871 30.300 -0.186 0.000 0.870 95 R HN 0.486 nan 8.270 nan 0.000 0.445 96 R N 0.436 120.808 120.500 -0.214 0.000 2.091 96 R HA -0.121 4.218 4.340 -0.001 0.000 0.238 96 R C 2.327 178.598 176.300 -0.049 0.000 1.136 96 R CA 1.519 57.497 56.100 -0.203 0.000 0.959 96 R CB -0.395 29.645 30.300 -0.433 0.000 0.856 96 R HN 0.201 nan 8.270 nan 0.000 0.437 97 A N 1.141 123.895 122.820 -0.110 0.000 1.940 97 A HA -0.138 4.182 4.320 -0.001 0.000 0.219 97 A C 2.352 179.858 177.584 -0.131 0.000 1.176 97 A CA 1.715 53.720 52.037 -0.054 0.000 0.631 97 A CB -0.578 18.459 19.000 0.061 0.000 0.814 97 A HN 0.420 nan 8.150 nan 0.000 0.446 98 A N -0.661 121.957 122.820 -0.336 0.000 1.933 98 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 98 A C 2.118 179.572 177.584 -0.217 0.000 1.175 98 A CA 1.664 53.399 52.037 -0.504 0.000 0.628 98 A CB -0.530 17.621 19.000 -1.415 0.000 0.814 98 A HN 0.647 nan 8.150 nan 0.000 0.444 99 L N -0.135 121.100 121.223 0.020 0.000 2.093 99 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 99 L C 2.174 179.127 176.870 0.137 0.000 1.085 99 L CA 1.498 56.493 54.840 0.259 0.000 0.755 99 L CB -0.331 41.933 42.059 0.340 0.000 0.904 99 L HN 0.429 nan 8.230 nan 0.000 0.435 100 I N -0.335 120.303 120.570 0.114 0.000 2.226 100 I HA -0.295 3.874 4.170 -0.001 0.000 0.245 100 I C 2.359 178.521 176.117 0.075 0.000 1.100 100 I CA 1.321 62.671 61.300 0.083 0.000 1.374 100 I CB -0.637 37.395 38.000 0.054 0.000 1.057 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 1.488 120.211 118.700 0.039 0.000 2.069 101 N HA -0.206 4.534 4.740 -0.001 0.000 0.191 101 N C 1.959 177.553 175.510 0.139 0.000 1.031 101 N CA 1.824 54.917 53.050 0.072 0.000 0.852 101 N CB -0.115 38.404 38.487 0.053 0.000 1.018 101 N HN 0.286 nan 8.380 nan 0.000 0.423 102 M N -0.071 119.566 119.600 0.063 0.000 2.117 102 M HA -0.129 4.350 4.480 -0.001 0.000 0.262 102 M C 2.191 178.456 176.300 -0.060 0.000 1.065 102 M CA 1.073 56.327 55.300 -0.076 0.000 1.114 102 M CB -0.148 32.284 32.600 -0.280 0.000 1.361 102 M HN -0.051 nan 8.290 nan 0.000 0.408 103 V N -0.306 119.610 119.914 0.003 0.000 2.515 103 V HA -0.244 3.875 4.120 -0.001 0.000 0.250 103 V C 2.064 178.200 176.094 0.069 0.000 1.058 103 V CA 1.599 63.901 62.300 0.003 0.000 1.064 103 V CB -0.745 31.082 31.823 0.008 0.000 0.675 103 V HN 0.377 nan 8.190 nan 0.000 0.461 104 F N 0.616 120.558 119.950 -0.013 0.000 2.186 104 F HA -0.190 4.336 4.527 -0.002 0.000 0.299 104 F C 2.492 178.316 175.800 0.040 0.000 1.090 104 F CA 2.217 60.231 58.000 0.023 0.000 1.307 104 F CB -0.092 38.939 39.000 0.052 0.000 1.019 104 F HN 0.117 nan 8.300 nan 0.000 0.489 105 Q N 0.038 120.019 119.800 0.303 0.000 2.062 105 Q HA -0.156 4.183 4.340 -0.001 0.000 0.196 105 Q C 2.009 178.053 176.000 0.074 0.000 0.967 105 Q CA 1.895 57.829 55.803 0.220 0.000 0.832 105 Q CB -0.053 28.847 28.738 0.269 0.000 0.899 105 Q HN 0.622 nan 8.270 nan 0.000 0.442 106 M N -2.523 117.080 119.600 0.006 0.000 2.313 106 M HA 0.389 4.868 4.480 -0.001 0.000 0.273 106 M C 0.373 176.651 176.300 -0.037 0.000 1.049 106 M CA 0.558 55.846 55.300 -0.019 0.000 1.004 106 M CB 1.417 33.977 32.600 -0.066 0.000 1.461 106 M HN 0.095 nan 8.290 nan 0.000 0.514 107 G N 2.370 111.137 108.800 -0.055 0.000 2.716 107 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.686 107 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.686 107 G C -0.031 174.839 174.900 -0.050 0.000 1.337 107 G CA 0.098 45.163 45.100 -0.058 0.000 0.829 107 G HN 0.654 nan 8.290 nan 0.000 0.599 108 E N -0.334 119.839 120.200 -0.045 0.000 2.160 108 E HA -0.152 4.198 4.350 -0.001 0.000 0.195 108 E C 2.230 178.816 176.600 -0.022 0.000 0.991 108 E CA 2.061 58.439 56.400 -0.037 0.000 0.810 108 E CB -0.197 29.481 29.700 -0.036 0.000 0.742 108 E HN 0.595 nan 8.360 nan 0.000 0.466 109 T N -0.107 114.438 114.554 -0.014 0.000 2.812 109 T HA -0.029 4.320 4.350 -0.001 0.000 0.264 109 T C 1.718 176.437 174.700 0.031 0.000 1.042 109 T CA 1.056 63.158 62.100 0.005 0.000 1.140 109 T CB -0.492 68.378 68.868 0.002 0.000 0.870 109 T HN 0.416 nan 8.240 nan 0.000 0.445 110 G N 1.316 110.133 108.800 0.029 0.000 2.446 110 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 110 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 110 G C 1.689 176.662 174.900 0.120 0.000 1.168 110 G CA 1.013 46.162 45.100 0.081 0.000 0.771 110 G HN 0.431 nan 8.290 nan 0.000 0.551 111 V N 1.616 121.510 119.914 -0.033 0.000 2.343 111 V HA -0.110 4.009 4.120 -0.001 0.000 0.247 111 V C 3.317 179.422 176.094 0.017 0.000 1.051 111 V CA 1.873 64.083 62.300 -0.150 0.000 1.036 111 V CB -0.906 30.784 31.823 -0.221 0.000 0.654 111 V HN 0.473 nan 8.190 nan 0.000 0.451 112 A N 0.718 123.559 122.820 0.033 0.000 2.076 112 A HA -0.103 4.217 4.320 -0.001 0.000 0.220 112 A C 2.341 179.981 177.584 0.094 0.000 1.160 112 A CA 1.719 53.785 52.037 0.048 0.000 0.653 112 A CB -1.043 17.971 19.000 0.024 0.000 0.801 112 A HN 0.558 nan 8.150 nan 0.000 0.455 113 G N -1.573 107.315 108.800 0.147 0.000 2.470 113 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.220 113 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.220 113 G C 0.446 175.445 174.900 0.166 0.000 1.121 113 G CA 0.237 45.422 45.100 0.141 0.000 0.766 113 G HN 0.387 nan 8.290 nan 0.000 0.553 114 F N 2.195 122.122 119.950 -0.039 0.000 2.669 114 F HA 0.265 4.790 4.527 -0.003 0.000 0.353 114 F C 1.946 177.723 175.800 -0.038 0.000 1.192 114 F CA -0.559 57.419 58.000 -0.037 0.000 1.317 114 F CB -0.430 38.533 39.000 -0.062 0.000 1.652 114 F HN -0.091 nan 8.300 nan 0.000 0.608 115 T N -0.312 114.296 114.554 0.089 0.000 2.653 115 T HA -0.252 4.097 4.350 -0.001 0.000 0.268 115 T C 2.049 176.766 174.700 0.028 0.000 1.035 115 T CA 1.843 63.969 62.100 0.045 0.000 1.154 115 T CB -0.062 68.815 68.868 0.014 0.000 0.862 115 T HN 0.360 nan 8.240 nan 0.000 0.441 116 N N 1.010 119.719 118.700 0.016 0.000 2.120 116 N HA -0.029 4.710 4.740 -0.001 0.000 0.188 116 N C 2.205 177.721 175.510 0.010 0.000 1.024 116 N CA 1.128 54.180 53.050 0.003 0.000 0.852 116 N CB -0.561 37.919 38.487 -0.012 0.000 1.003 116 N HN 0.295 nan 8.380 nan 0.000 0.424 117 S N 1.363 117.092 115.700 0.048 0.000 2.383 117 S HA 0.048 4.518 4.470 -0.001 0.000 0.227 117 S C 2.184 176.770 174.600 -0.023 0.000 1.026 117 S CA 0.519 58.741 58.200 0.037 0.000 0.981 117 S CB -0.237 63.038 63.200 0.125 0.000 0.818 117 S HN 0.228 nan 8.310 nan 0.000 0.472 118 L N 1.108 122.332 121.223 0.001 0.000 2.046 118 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 118 L C 2.712 179.562 176.870 -0.033 0.000 1.077 118 L CA 1.500 56.325 54.840 -0.026 0.000 0.747 118 L CB -0.444 41.619 42.059 0.006 0.000 0.896 118 L HN 0.267 nan 8.230 nan 0.000 0.432 119 R N 0.255 120.739 120.500 -0.026 0.000 2.092 119 R HA -0.143 4.196 4.340 -0.001 0.000 0.231 119 R C 2.295 178.553 176.300 -0.070 0.000 1.119 119 R CA 1.308 57.385 56.100 -0.039 0.000 0.970 119 R CB -0.159 30.123 30.300 -0.031 0.000 0.864 119 R HN 0.235 nan 8.270 nan 0.000 0.440 120 M N 0.391 119.947 119.600 -0.072 0.000 2.117 120 M HA -0.157 4.323 4.480 -0.001 0.000 0.262 120 M C 2.139 178.344 176.300 -0.159 0.000 1.065 120 M CA 1.584 56.820 55.300 -0.108 0.000 1.114 120 M CB -0.159 32.394 32.600 -0.078 0.000 1.361 120 M HN 0.199 nan 8.290 nan 0.000 0.408 121 L N -0.475 120.681 121.223 -0.112 0.000 2.046 121 L HA -0.242 4.097 4.340 -0.001 0.000 0.208 121 L C 2.637 179.445 176.870 -0.103 0.000 1.077 121 L CA 1.450 56.250 54.840 -0.067 0.000 0.747 121 L CB -0.617 41.404 42.059 -0.063 0.000 0.896 121 L HN 0.392 nan 8.230 nan 0.000 0.432 122 Q N -0.079 119.676 119.800 -0.075 0.000 2.170 122 Q HA -0.239 4.100 4.340 -0.001 0.000 0.203 122 Q C 1.971 177.892 176.000 -0.132 0.000 0.976 122 Q CA 1.375 57.142 55.803 -0.061 0.000 0.858 122 Q CB 0.107 28.823 28.738 -0.036 0.000 0.907 122 Q HN 0.531 nan 8.270 nan 0.000 0.433 123 Q N -0.152 119.537 119.800 -0.185 0.000 2.444 123 Q HA -0.005 4.334 4.340 -0.001 0.000 0.206 123 Q C -0.359 175.409 176.000 -0.387 0.000 0.948 123 Q CA 0.365 56.035 55.803 -0.221 0.000 0.946 123 Q CB 0.385 29.015 28.738 -0.179 0.000 1.027 123 Q HN 0.231 nan 8.270 nan 0.000 0.513 124 K N -0.133 119.865 120.400 -0.670 0.000 3.230 124 K HA -0.197 4.123 4.320 -0.001 0.000 0.285 124 K C -0.614 175.178 176.600 -1.347 0.000 1.196 124 K CA 0.575 56.042 56.287 -1.365 0.000 0.838 124 K CB -1.377 30.634 32.500 -0.815 0.000 1.262 124 K HN 0.227 nan 8.250 nan 0.000 0.492 125 R N 0.458 120.479 120.500 -0.798 0.000 3.171 125 R HA 0.118 4.457 4.340 -0.001 0.000 0.241 125 R C 0.698 176.848 176.300 -0.251 0.000 1.421 125 R CA -0.358 55.478 56.100 -0.440 0.000 1.444 125 R CB -0.205 29.953 30.300 -0.237 0.000 1.247 125 R HN 0.259 nan 8.270 nan 0.000 0.636 126 W N 0.809 122.110 121.300 0.002 0.000 2.333 126 W HA -0.192 4.468 4.660 -0.000 0.000 0.316 126 W C 1.209 177.741 176.519 0.022 0.000 1.215 126 W CA 0.505 57.861 57.345 0.018 0.000 1.278 126 W CB -0.058 29.423 29.460 0.035 0.000 1.154 126 W HN 0.380 nan 8.180 nan 0.000 0.486 127 D N 0.180 120.713 120.400 0.222 0.000 2.144 127 D HA -0.144 4.496 4.640 -0.001 0.000 0.200 127 D C 1.786 178.135 176.300 0.083 0.000 0.978 127 D CA 1.488 55.570 54.000 0.137 0.000 0.833 127 D CB -0.499 40.360 40.800 0.097 0.000 0.961 127 D HN 0.296 nan 8.370 nan 0.000 0.470 128 E N 0.495 120.721 120.200 0.044 0.000 2.106 128 E HA -0.068 4.281 4.350 -0.001 0.000 0.192 128 E C 2.072 178.689 176.600 0.028 0.000 0.984 128 E CA 0.953 57.364 56.400 0.017 0.000 0.806 128 E CB -0.058 29.631 29.700 -0.019 0.000 0.750 128 E HN 0.210 nan 8.360 nan 0.000 0.458 129 A N 1.550 124.396 122.820 0.043 0.000 1.902 129 A HA -0.089 4.230 4.320 -0.001 0.000 0.217 129 A C 2.406 180.040 177.584 0.084 0.000 1.181 129 A CA 1.570 53.634 52.037 0.044 0.000 0.623 129 A CB -0.641 18.386 19.000 0.046 0.000 0.818 129 A HN 0.288 nan 8.150 nan 0.000 0.443 130 A N -0.590 122.305 122.820 0.125 0.000 1.933 130 A HA -0.010 4.309 4.320 -0.001 0.000 0.218 130 A C 2.214 179.840 177.584 0.071 0.000 1.175 130 A CA 1.790 53.909 52.037 0.137 0.000 0.628 130 A CB -0.868 18.220 19.000 0.148 0.000 0.814 130 A HN 0.380 nan 8.150 nan 0.000 0.444 131 V N 1.061 120.999 119.914 0.040 0.000 2.427 131 V HA -0.235 3.884 4.120 -0.001 0.000 0.248 131 V C 2.474 178.561 176.094 -0.012 0.000 1.051 131 V CA 2.066 64.361 62.300 -0.007 0.000 1.048 131 V CB -0.864 30.956 31.823 -0.005 0.000 0.666 131 V HN 0.756 nan 8.190 nan 0.000 0.456 132 N N 0.189 118.903 118.700 0.022 0.000 2.216 132 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 132 N C 1.865 177.428 175.510 0.089 0.000 1.017 132 N CA 1.127 54.195 53.050 0.031 0.000 0.861 132 N CB -0.006 38.501 38.487 0.033 0.000 0.986 132 N HN 0.426 nan 8.380 nan 0.000 0.428 133 L N 0.826 122.146 121.223 0.162 0.000 2.191 133 L HA -0.086 4.253 4.340 -0.001 0.000 0.212 133 L C 2.467 179.527 176.870 0.316 0.000 1.103 133 L CA 1.008 56.064 54.840 0.360 0.000 0.769 133 L CB -0.323 41.995 42.059 0.432 0.000 0.908 133 L HN 0.166 nan 8.230 nan 0.000 0.438 134 A N -0.341 122.481 122.820 0.003 0.000 2.119 134 A HA -0.097 4.222 4.320 -0.001 0.000 0.217 134 A C 1.234 178.643 177.584 -0.292 0.000 1.153 134 A CA 0.719 52.492 52.037 -0.440 0.000 0.692 134 A CB -0.243 18.277 19.000 -0.799 0.000 0.799 134 A HN 0.277 nan 8.150 nan 0.000 0.458 135 K N 1.776 122.131 120.400 -0.074 0.000 2.307 135 K HA 0.279 4.598 4.320 -0.001 0.000 0.240 135 K C -0.636 175.986 176.600 0.036 0.000 1.214 135 K CA 0.210 56.481 56.287 -0.027 0.000 1.149 135 K CB -0.047 32.432 32.500 -0.035 0.000 1.668 135 K HN 0.468 nan 8.250 nan 0.000 0.314 136 S N -0.880 114.902 115.700 0.137 0.000 2.570 136 S HA 0.284 4.753 4.470 -0.001 0.000 0.270 136 S C 0.517 175.271 174.600 0.257 0.000 1.149 136 S CA -1.175 57.134 58.200 0.181 0.000 0.837 136 S CB 1.994 65.428 63.200 0.390 0.000 1.124 136 S HN 0.503 nan 8.310 nan 0.000 0.465 137 R N -0.136 120.494 120.500 0.215 0.000 2.096 137 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 137 R C 1.850 178.342 176.300 0.319 0.000 1.127 137 R CA 2.024 58.254 56.100 0.215 0.000 0.968 137 R CB -0.480 29.922 30.300 0.170 0.000 0.861 137 R HN 0.795 nan 8.270 nan 0.000 0.440 138 W N 0.735 122.170 121.300 0.226 0.000 2.302 138 W HA -0.329 4.330 4.660 -0.000 0.000 0.320 138 W C 1.896 178.554 176.519 0.232 0.000 1.241 138 W CA 2.061 59.556 57.345 0.251 0.000 1.264 138 W CB -1.050 28.635 29.460 0.376 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.411 121.751 120.300 0.067 0.000 2.242 139 Y HA -0.189 4.360 4.550 -0.001 0.000 0.291 139 Y C 2.149 177.977 175.900 -0.120 0.000 1.137 139 Y CA 2.660 60.622 58.100 -0.230 0.000 1.181 139 Y CB -0.924 37.499 38.460 -0.061 0.000 0.989 139 Y HN 0.020 nan 8.280 nan 0.000 0.527 140 N N -0.645 118.138 118.700 0.138 0.000 2.270 140 N HA -0.155 4.585 4.740 -0.001 0.000 0.181 140 N C 1.633 177.112 175.510 -0.052 0.000 1.016 140 N CA 1.178 54.246 53.050 0.029 0.000 0.870 140 N CB -0.034 38.522 38.487 0.115 0.000 0.979 140 N HN 0.336 nan 8.380 nan 0.000 0.431 141 Q N -0.458 119.335 119.800 -0.013 0.000 2.123 141 Q HA 0.060 4.399 4.340 -0.001 0.000 0.196 141 Q C 0.481 176.439 176.000 -0.070 0.000 0.958 141 Q CA 1.090 56.885 55.803 -0.014 0.000 0.841 141 Q CB -0.091 28.682 28.738 0.059 0.000 0.915 141 Q HN 0.417 nan 8.270 nan 0.000 0.455 142 T N -1.573 112.900 114.554 -0.134 0.000 3.401 142 T HA 0.301 4.650 4.350 -0.001 0.000 0.341 142 T C -2.307 172.180 174.700 -0.354 0.000 1.674 142 T CA -1.606 60.390 62.100 -0.172 0.000 1.600 142 T CB 1.329 70.156 68.868 -0.068 0.000 0.974 142 T HN -0.092 nan 8.240 nan 0.000 0.672 143 P HA -0.078 nan 4.420 nan 0.000 0.216 143 P C 1.237 178.269 177.300 -0.447 0.000 1.153 143 P CA 1.057 63.773 63.100 -0.639 0.000 0.848 143 P CB 0.220 31.552 31.700 -0.612 0.000 0.787 144 N N -0.270 118.263 118.700 -0.278 0.000 2.188 144 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 144 N C 2.003 177.405 175.510 -0.181 0.000 1.018 144 N CA 0.838 53.768 53.050 -0.200 0.000 0.858 144 N CB -0.681 37.723 38.487 -0.139 0.000 0.989 144 N HN 0.190 nan 8.380 nan 0.000 0.426 145 R N 0.953 121.357 120.500 -0.159 0.000 2.066 145 R HA 0.012 4.351 4.340 -0.001 0.000 0.232 145 R C 2.015 178.239 176.300 -0.127 0.000 1.131 145 R CA 1.309 57.361 56.100 -0.081 0.000 0.955 145 R CB -0.237 30.073 30.300 0.017 0.000 0.851 145 R HN 0.135 nan 8.270 nan 0.000 0.432 146 A N 1.542 124.129 122.820 -0.390 0.000 1.917 146 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 146 A C 2.042 179.468 177.584 -0.264 0.000 1.182 146 A CA 1.837 53.430 52.037 -0.740 0.000 0.633 146 A CB -0.434 17.800 19.000 -1.277 0.000 0.819 146 A HN 0.383 nan 8.150 nan 0.000 0.448 147 K N -0.747 119.550 120.400 -0.172 0.000 2.063 147 K HA -0.157 4.162 4.320 -0.001 0.000 0.208 147 K C 2.334 178.920 176.600 -0.022 0.000 1.048 147 K CA 1.596 57.868 56.287 -0.026 0.000 0.928 147 K CB -0.213 32.255 32.500 -0.052 0.000 0.713 147 K HN 0.437 nan 8.250 nan 0.000 0.442 148 R N 0.383 120.830 120.500 -0.087 0.000 2.081 148 R HA -0.095 4.244 4.340 -0.001 0.000 0.235 148 R C 2.330 178.668 176.300 0.063 0.000 1.131 148 R CA 1.283 57.300 56.100 -0.140 0.000 0.960 148 R CB -0.438 29.604 30.300 -0.430 0.000 0.856 148 R HN 0.025 nan 8.270 nan 0.000 0.436 149 V N 1.414 121.429 119.914 0.167 0.000 2.358 149 V HA -0.210 3.909 4.120 -0.001 0.000 0.246 149 V C 2.287 178.507 176.094 0.209 0.000 1.047 149 V CA 1.587 64.024 62.300 0.228 0.000 1.035 149 V CB -0.391 31.686 31.823 0.424 0.000 0.658 149 V HN 0.251 nan 8.190 nan 0.000 0.452 150 I N 0.236 120.990 120.570 0.308 0.000 2.163 150 I HA -0.273 3.896 4.170 -0.001 0.000 0.243 150 I C 2.730 178.985 176.117 0.231 0.000 1.085 150 I CA 1.969 63.486 61.300 0.362 0.000 1.347 150 I CB -0.431 37.736 38.000 0.279 0.000 1.044 150 I HN 0.345 nan 8.210 nan 0.000 0.408 151 S N -0.115 115.658 115.700 0.121 0.000 2.399 151 S HA -0.183 4.286 4.470 -0.001 0.000 0.231 151 S C 2.023 176.630 174.600 0.011 0.000 1.022 151 S CA 2.130 60.367 58.200 0.061 0.000 0.983 151 S CB -0.328 62.888 63.200 0.026 0.000 0.803 151 S HN 0.439 nan 8.310 nan 0.000 0.480 152 T N 1.246 115.789 114.554 -0.019 0.000 2.777 152 T HA 0.015 4.365 4.350 -0.001 0.000 0.266 152 T C 1.260 175.808 174.700 -0.254 0.000 1.040 152 T CA 1.379 63.376 62.100 -0.171 0.000 1.141 152 T CB -0.450 68.295 68.868 -0.205 0.000 0.868 152 T HN 0.439 nan 8.240 nan 0.000 0.444 153 F N 1.281 121.171 119.950 -0.100 0.000 2.186 153 F HA 0.100 4.626 4.527 -0.001 0.000 0.299 153 F C 2.570 178.229 175.800 -0.235 0.000 1.090 153 F CA 0.607 58.513 58.000 -0.157 0.000 1.307 153 F CB -0.368 38.656 39.000 0.038 0.000 1.019 153 F HN -0.028 nan 8.300 nan 0.000 0.489 154 R N -0.086 120.476 120.500 0.104 0.000 2.066 154 R HA -0.142 4.197 4.340 -0.001 0.000 0.232 154 R C 2.247 178.478 176.300 -0.116 0.000 1.131 154 R CA 2.090 58.229 56.100 0.065 0.000 0.955 154 R CB -0.466 29.898 30.300 0.107 0.000 0.851 154 R HN 0.414 nan 8.270 nan 0.000 0.432 155 T N -4.386 110.076 114.554 -0.153 0.000 3.044 155 T HA 0.153 4.502 4.350 -0.001 0.000 0.255 155 T C 1.326 175.847 174.700 -0.299 0.000 1.073 155 T CA 0.700 62.690 62.100 -0.183 0.000 1.125 155 T CB 0.559 69.365 68.868 -0.104 0.000 0.908 155 T HN 0.400 nan 8.240 nan 0.000 0.480 156 G N 1.669 110.230 108.800 -0.398 0.000 2.153 156 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.252 156 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.252 156 G C 0.260 174.922 174.900 -0.398 0.000 0.994 156 G CA 0.854 45.681 45.100 -0.454 0.000 0.698 156 G HN 1.253 nan 8.290 nan 0.000 0.521 157 T N -4.693 109.657 114.554 -0.340 0.000 2.858 157 T HA 0.594 4.943 4.350 -0.001 0.000 0.285 157 T C 0.292 174.819 174.700 -0.289 0.000 1.052 157 T CA -0.484 61.446 62.100 -0.284 0.000 1.009 157 T CB 1.338 70.150 68.868 -0.092 0.000 1.241 157 T HN 0.304 nan 8.240 nan 0.000 0.542 158 W N 0.334 121.631 121.300 -0.006 0.000 3.325 158 W HA 0.268 4.928 4.660 -0.001 0.000 0.370 158 W C 0.842 177.418 176.519 0.095 0.000 1.169 158 W CA -0.589 56.787 57.345 0.051 0.000 1.874 158 W CB 0.198 29.668 29.460 0.016 0.000 1.076 158 W HN 0.717 nan 8.180 nan 0.000 0.684 159 D N 0.668 121.197 120.400 0.215 0.000 2.182 159 D HA -0.181 4.458 4.640 -0.001 0.000 0.201 159 D C 2.174 178.546 176.300 0.120 0.000 0.986 159 D CA 1.405 55.494 54.000 0.149 0.000 0.847 159 D CB -0.388 40.454 40.800 0.071 0.000 0.942 159 D HN 0.223 nan 8.370 nan 0.000 0.467 160 A N -0.394 122.492 122.820 0.109 0.000 2.168 160 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 160 A C 1.232 178.702 177.584 -0.190 0.000 1.152 160 A CA 0.680 52.683 52.037 -0.057 0.000 0.716 160 A CB -0.504 18.420 19.000 -0.126 0.000 0.794 160 A HN 0.245 nan 8.150 nan 0.000 0.465 161 Y N -0.656 119.708 120.300 0.106 0.000 2.458 161 Y HA 0.281 4.830 4.550 -0.002 0.000 0.256 161 Y C 0.949 176.876 175.900 0.045 0.000 1.159 161 Y CA -0.015 58.136 58.100 0.085 0.000 1.261 161 Y CB 0.271 38.810 38.460 0.132 0.000 1.119 161 Y HN 0.110 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 0.085 0.000 0.838 162 K CB 0.000 32.552 32.500 0.087 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543