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 1kw7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKMKPVYDS MDAVRRAAMI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNMAKSRWYN 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 0.000 175.739 176.300 -0.934 0.000 1.140 1 M CA 0.000 54.773 55.300 -0.878 0.000 0.988 1 M CB 0.000 31.745 32.600 -1.424 0.000 1.302 2 N N 1.669 119.890 118.700 -0.798 0.000 3.106 2 N HA 0.461 5.200 4.740 -0.001 0.000 0.253 2 N C -0.174 175.152 175.510 -0.306 0.000 1.506 2 N CA -0.705 52.102 53.050 -0.404 0.000 0.876 2 N CB 0.259 38.694 38.487 -0.086 0.000 1.452 2 N HN 0.576 nan 8.380 nan 0.000 0.542 3 I N -0.247 120.261 120.570 -0.103 0.000 2.208 3 I HA -0.018 4.151 4.170 -0.001 0.000 0.245 3 I C 1.165 177.140 176.117 -0.236 0.000 1.097 3 I CA 1.430 62.625 61.300 -0.174 0.000 1.363 3 I CB -0.541 37.314 38.000 -0.243 0.000 1.051 3 I HN 0.612 nan 8.210 nan 0.000 0.413 4 F N 0.979 120.866 119.950 -0.105 0.000 2.075 4 F HA -0.179 4.347 4.527 -0.001 0.000 0.297 4 F C 2.517 178.372 175.800 0.093 0.000 1.113 4 F CA 1.926 59.929 58.000 0.004 0.000 1.218 4 F CB -0.725 38.250 39.000 -0.041 0.000 0.984 4 F HN 0.105 nan 8.300 nan 0.000 0.472 5 E N -0.133 120.133 120.200 0.110 0.000 2.106 5 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 5 E C 2.179 178.724 176.600 -0.093 0.000 0.984 5 E CA 1.226 57.620 56.400 -0.010 0.000 0.806 5 E CB -0.293 29.323 29.700 -0.140 0.000 0.750 5 E HN 0.443 nan 8.360 nan 0.000 0.458 6 M N 0.731 120.200 119.600 -0.218 0.000 2.086 6 M HA -0.176 4.303 4.480 -0.001 0.000 0.261 6 M C 2.089 178.302 176.300 -0.145 0.000 1.067 6 M CA 1.506 56.606 55.300 -0.333 0.000 1.116 6 M CB 0.026 32.373 32.600 -0.421 0.000 1.348 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.154 121.014 121.223 -0.093 0.000 2.141 7 L HA -0.172 4.168 4.340 -0.001 0.000 0.209 7 L C 2.603 179.415 176.870 -0.095 0.000 1.094 7 L CA 1.023 55.804 54.840 -0.098 0.000 0.763 7 L CB -0.508 41.437 42.059 -0.190 0.000 0.908 7 L HN 0.344 nan 8.230 nan 0.000 0.437 8 R N 0.695 121.159 120.500 -0.061 0.000 2.115 8 R HA -0.127 4.213 4.340 -0.001 0.000 0.230 8 R C 1.962 178.223 176.300 -0.065 0.000 1.111 8 R CA 1.485 57.495 56.100 -0.150 0.000 0.976 8 R CB -0.405 29.850 30.300 -0.075 0.000 0.870 8 R HN 0.286 nan 8.270 nan 0.000 0.445 9 I N 0.336 120.906 120.570 -0.000 0.000 2.233 9 I HA -0.200 3.969 4.170 -0.001 0.000 0.243 9 I C 1.426 177.589 176.117 0.077 0.000 1.093 9 I CA 1.397 62.731 61.300 0.058 0.000 1.380 9 I CB -0.257 37.834 38.000 0.153 0.000 1.067 9 I HN 0.171 nan 8.210 nan 0.000 0.413 10 D N 0.389 120.855 120.400 0.110 0.000 2.178 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.202 10 D C 2.027 178.373 176.300 0.077 0.000 0.974 10 D CA 1.058 55.130 54.000 0.119 0.000 0.841 10 D CB 0.023 40.923 40.800 0.168 0.000 0.953 10 D HN 0.330 nan 8.370 nan 0.000 0.478 11 E N -0.274 119.948 120.200 0.037 0.000 2.389 11 E HA 0.237 4.586 4.350 -0.001 0.000 0.199 11 E C 1.316 177.920 176.600 0.006 0.000 0.978 11 E CA 0.454 56.892 56.400 0.063 0.000 0.912 11 E CB 0.892 30.634 29.700 0.070 0.000 0.907 11 E HN 0.173 nan 8.360 nan 0.000 0.494 12 G N 1.611 110.382 108.800 -0.048 0.000 2.782 12 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.228 12 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.228 12 G C -0.985 173.854 174.900 -0.102 0.000 1.372 12 G CA -0.134 44.918 45.100 -0.079 0.000 0.862 12 G HN 0.166 nan 8.290 nan 0.000 0.547 13 L N 0.152 121.311 121.223 -0.107 0.000 2.438 13 L HA 0.905 5.244 4.340 -0.001 0.000 0.270 13 L C -0.125 176.689 176.870 -0.095 0.000 0.972 13 L CA -0.750 54.040 54.840 -0.083 0.000 0.831 13 L CB 1.716 43.731 42.059 -0.072 0.000 1.273 13 L HN 0.845 nan 8.230 nan 0.000 0.405 14 R N 5.771 126.241 120.500 -0.050 0.000 2.564 14 R HA 0.438 4.777 4.340 -0.001 0.000 0.284 14 R C -0.307 176.043 176.300 0.082 0.000 1.031 14 R CA -0.691 55.379 56.100 -0.050 0.000 0.904 14 R CB 1.742 31.893 30.300 -0.248 0.000 1.199 14 R HN 0.717 nan 8.270 nan 0.000 0.443 15 L N 0.949 122.206 121.223 0.057 0.000 2.592 15 L HA 0.211 4.550 4.340 -0.001 0.000 0.227 15 L C 0.397 177.322 176.870 0.090 0.000 1.127 15 L CA 0.613 55.495 54.840 0.070 0.000 0.884 15 L CB 0.038 42.120 42.059 0.037 0.000 1.065 15 L HN 0.263 nan 8.230 nan 0.000 0.457 16 K N 0.814 121.287 120.400 0.123 0.000 2.259 16 K HA 0.460 4.780 4.320 -0.001 0.000 0.249 16 K C -0.216 176.513 176.600 0.215 0.000 0.942 16 K CA -0.913 55.451 56.287 0.129 0.000 0.816 16 K CB 2.871 35.432 32.500 0.103 0.000 1.155 16 K HN -0.097 nan 8.250 nan 0.000 0.428 17 I N 3.645 124.308 120.570 0.155 0.000 2.919 17 I HA -0.183 3.986 4.170 -0.001 0.000 0.303 17 I C 0.079 176.361 176.117 0.274 0.000 1.221 17 I CA 0.797 62.193 61.300 0.160 0.000 1.444 17 I CB -0.323 37.710 38.000 0.056 0.000 1.331 17 I HN 0.530 nan 8.210 nan 0.000 0.572 18 Y N 4.268 124.674 120.300 0.177 0.000 2.644 18 Y HA 0.622 5.171 4.550 -0.001 0.000 0.338 18 Y C -1.107 174.887 175.900 0.155 0.000 1.119 18 Y CA -1.553 56.636 58.100 0.149 0.000 1.060 18 Y CB 0.941 39.454 38.460 0.088 0.000 1.294 18 Y HN 0.257 nan 8.280 nan 0.000 0.472 19 K N 2.271 122.762 120.400 0.151 0.000 2.156 19 K HA 0.192 4.511 4.320 -0.001 0.000 0.271 19 K C -0.773 175.869 176.600 0.070 0.000 0.995 19 K CA -0.772 55.489 56.287 -0.045 0.000 0.890 19 K CB 1.140 33.568 32.500 -0.120 0.000 1.073 19 K HN 0.847 nan 8.250 nan 0.000 0.454 20 D N 0.673 121.047 120.400 -0.045 0.000 2.376 20 D HA -0.077 4.562 4.640 -0.001 0.000 0.268 20 D C 1.100 177.411 176.300 0.018 0.000 1.252 20 D CA -0.066 53.980 54.000 0.075 0.000 1.041 20 D CB -0.107 40.733 40.800 0.067 0.000 1.109 20 D HN 0.549 nan 8.370 nan 0.000 0.552 21 T N -3.459 111.113 114.554 0.031 0.000 3.035 21 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 21 T C 1.027 175.671 174.700 -0.094 0.000 1.109 21 T CA 0.645 62.740 62.100 -0.009 0.000 1.119 21 T CB -0.178 68.707 68.868 0.027 0.000 0.900 21 T HN 0.395 nan 8.240 nan 0.000 0.503 22 E N 0.868 120.947 120.200 -0.202 0.000 2.474 22 E HA 0.257 4.606 4.350 -0.001 0.000 0.195 22 E C 1.456 177.645 176.600 -0.684 0.000 1.039 22 E CA 0.435 56.593 56.400 -0.403 0.000 0.881 22 E CB 0.324 29.758 29.700 -0.444 0.000 0.970 22 E HN 0.707 nan 8.360 nan 0.000 0.486 23 G N 1.405 109.902 108.800 -0.505 0.000 2.136 23 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.242 23 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.242 23 G C -0.121 174.483 174.900 -0.493 0.000 0.989 23 G CA 0.017 44.859 45.100 -0.430 0.000 0.682 23 G HN 0.293 nan 8.290 nan 0.000 0.522 24 Y N -0.897 119.280 120.300 -0.204 0.000 2.352 24 Y HA 0.568 5.117 4.550 -0.001 0.000 0.326 24 Y C 1.009 176.738 175.900 -0.284 0.000 1.166 24 Y CA -1.438 56.512 58.100 -0.251 0.000 1.182 24 Y CB 0.857 39.238 38.460 -0.132 0.000 1.216 24 Y HN 0.159 nan 8.280 nan 0.000 0.474 25 Y N 1.492 121.857 120.300 0.109 0.000 2.526 25 Y HA 0.165 4.715 4.550 -0.001 0.000 0.330 25 Y C 0.443 176.263 175.900 -0.133 0.000 1.156 25 Y CA 0.377 58.451 58.100 -0.043 0.000 1.419 25 Y CB 0.601 39.053 38.460 -0.012 0.000 1.250 25 Y HN 0.532 nan 8.280 nan 0.000 0.540 26 T N 4.497 118.949 114.554 -0.170 0.000 2.864 26 T HA 0.665 5.014 4.350 -0.001 0.000 0.299 26 T C -1.402 173.068 174.700 -0.383 0.000 1.166 26 T CA -0.693 61.192 62.100 -0.359 0.000 1.007 26 T CB 2.125 70.579 68.868 -0.689 0.000 1.219 26 T HN 0.530 nan 8.240 nan 0.000 0.506 27 I N -0.555 119.984 120.570 -0.052 0.000 3.181 27 I HA 0.602 4.771 4.170 -0.001 0.000 0.311 27 I C 0.535 176.850 176.117 0.331 0.000 1.287 27 I CA 0.471 61.897 61.300 0.210 0.000 0.958 27 I CB 1.613 39.706 38.000 0.155 0.000 1.294 27 I HN 0.938 nan 8.210 nan 0.000 0.467 28 G N 3.834 112.815 108.800 0.302 0.000 2.556 28 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.283 28 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.283 28 G C -0.070 174.941 174.900 0.184 0.000 1.177 28 G CA 0.349 45.565 45.100 0.193 0.000 0.978 28 G HN 0.802 nan 8.290 nan 0.000 0.554 29 I N 2.684 123.323 120.570 0.115 0.000 2.234 29 I HA 0.468 4.638 4.170 -0.001 0.000 0.287 29 I C 1.432 177.701 176.117 0.252 0.000 1.131 29 I CA 0.854 62.154 61.300 0.000 0.000 1.335 29 I CB 0.109 37.800 38.000 -0.515 0.000 1.511 29 I HN 1.788 nan 8.210 nan 0.000 0.588 30 G N 2.737 111.748 108.800 0.352 0.000 2.198 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G C 0.141 175.204 174.900 0.273 0.000 1.025 30 G CA 0.009 45.346 45.100 0.395 0.000 0.769 30 G HN 0.747 nan 8.290 nan 0.000 0.507 31 H N -0.395 118.773 119.070 0.163 0.000 2.846 31 H HA 0.543 5.099 4.556 -0.001 0.000 0.278 31 H C 0.654 175.979 175.328 -0.005 0.000 1.117 31 H CA -0.815 55.268 56.048 0.058 0.000 1.406 31 H CB 0.498 30.319 29.762 0.098 0.000 1.445 31 H HN 0.392 nan 8.280 nan 0.000 0.469 32 L N 5.768 126.744 121.223 -0.412 0.000 2.462 32 L HA 0.067 4.407 4.340 -0.001 0.000 0.272 32 L C -0.112 176.592 176.870 -0.277 0.000 1.166 32 L CA 0.368 55.046 54.840 -0.271 0.000 0.880 32 L CB 0.314 42.234 42.059 -0.231 0.000 1.142 32 L HN 0.865 nan 8.230 nan 0.000 0.473 33 L N 3.138 124.313 121.223 -0.079 0.000 2.145 33 L HA 0.223 4.562 4.340 -0.001 0.000 0.201 33 L C 0.867 177.719 176.870 -0.029 0.000 1.075 33 L CA 0.828 55.668 54.840 0.001 0.000 0.773 33 L CB -0.087 42.013 42.059 0.068 0.000 0.936 33 L HN 0.802 nan 8.230 nan 0.000 0.451 34 T N -1.912 112.630 114.554 -0.019 0.000 2.830 34 T HA 0.211 4.561 4.350 -0.001 0.000 0.322 34 T C -0.429 174.198 174.700 -0.123 0.000 1.501 34 T CA -0.656 61.413 62.100 -0.051 0.000 1.036 34 T CB 1.563 70.445 68.868 0.024 0.000 1.379 34 T HN -0.005 nan 8.240 nan 0.000 0.493 35 K N 1.101 121.353 120.400 -0.248 0.000 2.404 35 K HA 0.215 4.534 4.320 -0.001 0.000 0.194 35 K C 0.892 177.435 176.600 -0.096 0.000 1.023 35 K CA -0.109 55.900 56.287 -0.463 0.000 1.094 35 K CB 0.388 32.462 32.500 -0.709 0.000 0.841 35 K HN 0.446 nan 8.250 nan 0.000 0.523 36 S N 1.701 117.409 115.700 0.013 0.000 2.576 36 S HA 0.124 4.594 4.470 -0.001 0.000 0.276 36 S C -1.819 172.899 174.600 0.197 0.000 1.339 36 S CA -1.383 56.870 58.200 0.088 0.000 1.039 36 S CB 0.724 63.962 63.200 0.064 0.000 0.902 36 S HN -0.071 nan 8.310 nan 0.000 0.516 37 P HA 0.104 nan 4.420 nan 0.000 0.241 37 P C 0.022 177.510 177.300 0.315 0.000 1.191 37 P CA 0.232 63.449 63.100 0.195 0.000 0.771 37 P CB -0.000 31.766 31.700 0.111 0.000 0.929 38 S N 0.313 116.159 115.700 0.244 0.000 2.465 38 S HA 0.203 4.672 4.470 -0.001 0.000 0.279 38 S C 1.010 175.624 174.600 0.024 0.000 1.201 38 S CA -0.673 57.612 58.200 0.142 0.000 1.053 38 S CB 0.180 63.415 63.200 0.059 0.000 0.953 38 S HN -0.131 nan 8.310 nan 0.000 0.488 39 L N 6.146 127.307 121.223 -0.103 0.000 2.201 39 L HA 0.045 4.384 4.340 -0.001 0.000 0.212 39 L C 1.861 178.560 176.870 -0.285 0.000 1.105 39 L CA 1.690 56.260 54.840 -0.450 0.000 0.775 39 L CB -0.574 41.284 42.059 -0.335 0.000 0.913 39 L HN 0.678 nan 8.230 nan 0.000 0.440 40 N N 0.248 118.866 118.700 -0.137 0.000 2.106 40 N HA -0.127 4.612 4.740 -0.001 0.000 0.188 40 N C 1.860 177.322 175.510 -0.081 0.000 1.029 40 N CA 1.504 54.500 53.050 -0.090 0.000 0.848 40 N CB -0.375 38.085 38.487 -0.045 0.000 1.007 40 N HN 0.485 nan 8.380 nan 0.000 0.423 41 A N 1.357 124.142 122.820 -0.058 0.000 1.940 41 A HA -0.058 4.261 4.320 -0.001 0.000 0.219 41 A C 2.400 179.953 177.584 -0.052 0.000 1.176 41 A CA 2.039 54.056 52.037 -0.034 0.000 0.631 41 A CB -0.726 18.274 19.000 -0.001 0.000 0.814 41 A HN 0.353 nan 8.150 nan 0.000 0.446 42 A N -0.427 122.327 122.820 -0.110 0.000 1.898 42 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 42 A C 2.094 179.615 177.584 -0.105 0.000 1.181 42 A CA 1.753 53.716 52.037 -0.123 0.000 0.620 42 A CB -0.391 18.410 19.000 -0.331 0.000 0.819 42 A HN 0.525 nan 8.150 nan 0.000 0.442 43 K N -0.184 120.135 120.400 -0.134 0.000 2.147 43 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 43 K C 2.383 178.955 176.600 -0.046 0.000 1.049 43 K CA 1.302 57.539 56.287 -0.084 0.000 0.936 43 K CB -0.124 32.326 32.500 -0.083 0.000 0.722 43 K HN 0.511 nan 8.250 nan 0.000 0.446 44 S N 0.904 116.579 115.700 -0.043 0.000 2.371 44 S HA -0.112 4.357 4.470 -0.001 0.000 0.224 44 S C 1.765 176.358 174.600 -0.012 0.000 1.029 44 S CA 0.925 59.111 58.200 -0.024 0.000 0.978 44 S CB -0.034 63.153 63.200 -0.022 0.000 0.833 44 S HN 0.168 nan 8.310 nan 0.000 0.466 45 E N 0.957 121.151 120.200 -0.009 0.000 2.150 45 E HA -0.081 4.268 4.350 -0.001 0.000 0.193 45 E C 2.037 178.651 176.600 0.023 0.000 0.985 45 E CA 0.772 57.178 56.400 0.011 0.000 0.814 45 E CB -0.531 29.180 29.700 0.018 0.000 0.752 45 E HN 0.505 nan 8.360 nan 0.000 0.466 46 L N 1.798 123.029 121.223 0.012 0.000 2.056 46 L HA -0.148 4.191 4.340 -0.001 0.000 0.207 46 L C 1.499 178.371 176.870 0.002 0.000 1.078 46 L CA 1.886 56.735 54.840 0.016 0.000 0.749 46 L CB -0.443 41.620 42.059 0.007 0.000 0.901 46 L HN -0.117 nan 8.230 nan 0.000 0.433 47 D N -0.300 120.097 120.400 -0.004 0.000 2.144 47 D HA -0.219 4.421 4.640 -0.001 0.000 0.199 47 D C 2.123 178.421 176.300 -0.003 0.000 0.984 47 D CA 1.355 55.351 54.000 -0.005 0.000 0.834 47 D CB -0.049 40.746 40.800 -0.008 0.000 0.955 47 D HN 0.408 nan 8.370 nan 0.000 0.465 48 K N 0.630 121.030 120.400 0.000 0.000 2.097 48 K HA -0.074 4.245 4.320 -0.001 0.000 0.206 48 K C 1.886 178.488 176.600 0.003 0.000 1.049 48 K CA 1.310 57.598 56.287 0.003 0.000 0.933 48 K CB 0.014 32.518 32.500 0.007 0.000 0.717 48 K HN 0.028 nan 8.250 nan 0.000 0.442 49 A N 0.647 123.470 122.820 0.005 0.000 1.970 49 A HA -0.015 4.304 4.320 -0.001 0.000 0.216 49 A C 1.879 179.447 177.584 -0.026 0.000 1.170 49 A CA 0.841 52.873 52.037 -0.007 0.000 0.645 49 A CB -0.168 18.822 19.000 -0.017 0.000 0.816 49 A HN 0.277 nan 8.150 nan 0.000 0.447 50 I N -1.334 119.223 120.570 -0.022 0.000 3.035 50 I HA 0.115 4.284 4.170 -0.001 0.000 0.271 50 I C 1.808 177.918 176.117 -0.011 0.000 1.190 50 I CA 1.319 62.606 61.300 -0.021 0.000 1.472 50 I CB -1.324 36.666 38.000 -0.017 0.000 1.116 50 I HN 0.501 nan 8.210 nan 0.000 0.443 51 G N 2.744 111.540 108.800 -0.007 0.000 2.137 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.237 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.237 51 G C 0.414 175.312 174.900 -0.004 0.000 1.002 51 G CA 0.563 45.661 45.100 -0.005 0.000 0.702 51 G HN 0.569 nan 8.290 nan 0.000 0.515 52 R N -1.970 118.527 120.500 -0.004 0.000 2.781 52 R HA 0.557 4.897 4.340 -0.001 0.000 0.268 52 R C -1.161 175.136 176.300 -0.004 0.000 1.047 52 R CA -0.976 55.122 56.100 -0.004 0.000 0.925 52 R CB 0.308 30.607 30.300 -0.003 0.000 1.246 52 R HN 0.024 nan 8.270 nan 0.000 0.456 53 N N 0.389 119.086 118.700 -0.004 0.000 2.469 53 N HA 0.105 4.844 4.740 -0.001 0.000 0.239 53 N C 0.407 175.915 175.510 -0.004 0.000 1.053 53 N CA 0.015 53.062 53.050 -0.005 0.000 0.937 53 N CB 1.411 39.896 38.487 -0.005 0.000 1.163 53 N HN 0.665 nan 8.380 nan 0.000 0.509 54 T N -0.097 114.454 114.554 -0.004 0.000 3.031 54 T HA 0.054 4.403 4.350 -0.001 0.000 0.254 54 T C 0.899 175.598 174.700 -0.001 0.000 1.060 54 T CA 0.097 62.197 62.100 -0.001 0.000 1.135 54 T CB -0.076 68.792 68.868 0.000 0.000 0.896 54 T HN 0.476 nan 8.240 nan 0.000 0.472 55 N N 0.962 119.658 118.700 -0.006 0.000 2.776 55 N HA -0.148 4.591 4.740 -0.001 0.000 0.249 55 N C 0.916 176.423 175.510 -0.006 0.000 1.111 55 N CA 1.469 54.514 53.050 -0.008 0.000 0.711 55 N CB -1.628 36.857 38.487 -0.004 0.000 1.065 55 N HN 1.187 nan 8.380 nan 0.000 0.556 56 G N -2.696 106.100 108.800 -0.007 0.000 2.162 56 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.260 56 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.260 56 G C -0.103 174.811 174.900 0.024 0.000 0.976 56 G CA 0.497 45.597 45.100 -0.000 0.000 0.655 56 G HN 0.921 nan 8.290 nan 0.000 0.533 57 V N 1.813 121.740 119.914 0.021 0.000 2.588 57 V HA 0.794 4.913 4.120 -0.001 0.000 0.304 57 V C 0.504 176.613 176.094 0.024 0.000 1.042 57 V CA -0.446 61.871 62.300 0.029 0.000 0.877 57 V CB 1.866 33.702 31.823 0.022 0.000 0.996 57 V HN 0.713 nan 8.190 nan 0.000 0.425 58 I N 0.997 121.586 120.570 0.031 0.000 3.108 58 I HA 0.887 5.056 4.170 -0.001 0.000 0.312 58 I C 0.200 176.331 176.117 0.023 0.000 1.095 58 I CA -0.612 60.703 61.300 0.024 0.000 1.000 58 I CB 2.593 40.609 38.000 0.026 0.000 1.229 58 I HN 0.653 nan 8.210 nan 0.000 0.454 59 T N -0.858 113.707 114.554 0.018 0.000 2.881 59 T HA 0.302 4.651 4.350 -0.001 0.000 0.278 59 T C 0.786 175.498 174.700 0.020 0.000 0.982 59 T CA -0.454 61.655 62.100 0.016 0.000 0.989 59 T CB 1.823 70.697 68.868 0.011 0.000 1.058 59 T HN 0.911 nan 8.240 nan 0.000 0.529 60 K N 0.437 120.847 120.400 0.017 0.000 2.063 60 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 60 K C 1.519 178.135 176.600 0.027 0.000 1.048 60 K CA 2.130 58.428 56.287 0.019 0.000 0.928 60 K CB -0.485 32.021 32.500 0.011 0.000 0.713 60 K HN 0.707 nan 8.250 nan 0.000 0.442 61 D N 0.224 120.637 120.400 0.021 0.000 2.117 61 D HA -0.141 4.498 4.640 -0.001 0.000 0.197 61 D C 1.663 177.981 176.300 0.030 0.000 0.987 61 D CA 1.427 55.441 54.000 0.023 0.000 0.829 61 D CB 0.093 40.900 40.800 0.012 0.000 0.961 61 D HN 0.337 nan 8.370 nan 0.000 0.460 62 E N 0.237 120.451 120.200 0.023 0.000 2.058 62 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 62 E C 2.155 178.774 176.600 0.032 0.000 0.997 62 E CA 0.964 57.376 56.400 0.019 0.000 0.801 62 E CB -0.130 29.576 29.700 0.010 0.000 0.746 62 E HN 0.248 nan 8.360 nan 0.000 0.450 63 A N 1.451 124.298 122.820 0.045 0.000 1.873 63 A HA -0.303 4.016 4.320 -0.001 0.000 0.218 63 A C 1.958 179.621 177.584 0.132 0.000 1.193 63 A CA 1.919 53.998 52.037 0.071 0.000 0.629 63 A CB -0.600 18.436 19.000 0.060 0.000 0.826 63 A HN 0.207 nan 8.150 nan 0.000 0.447 64 E N -0.885 119.393 120.200 0.130 0.000 2.153 64 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 64 E C 2.094 178.810 176.600 0.193 0.000 0.988 64 E CA 1.363 57.885 56.400 0.203 0.000 0.811 64 E CB -0.084 29.692 29.700 0.127 0.000 0.746 64 E HN 0.658 nan 8.360 nan 0.000 0.466 65 K N 0.840 121.306 120.400 0.111 0.000 2.025 65 K HA -0.113 4.207 4.320 -0.001 0.000 0.207 65 K C 2.042 178.705 176.600 0.104 0.000 1.049 65 K CA 0.861 57.197 56.287 0.081 0.000 0.933 65 K CB -0.025 32.496 32.500 0.036 0.000 0.714 65 K HN 0.043 nan 8.250 nan 0.000 0.438 66 L N 0.139 121.411 121.223 0.082 0.000 2.079 66 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 66 L C 2.342 179.366 176.870 0.256 0.000 1.081 66 L CA 1.457 56.325 54.840 0.048 0.000 0.752 66 L CB -0.474 41.498 42.059 -0.146 0.000 0.896 66 L HN 0.282 nan 8.230 nan 0.000 0.433 67 F N 0.710 120.756 119.950 0.160 0.000 2.113 67 F HA -0.238 4.288 4.527 -0.001 0.000 0.297 67 F C 2.544 178.542 175.800 0.332 0.000 1.103 67 F CA 1.203 59.374 58.000 0.286 0.000 1.248 67 F CB -0.061 39.094 39.000 0.259 0.000 0.999 67 F HN 0.130 nan 8.300 nan 0.000 0.475 68 N N 0.652 119.487 118.700 0.225 0.000 2.069 68 N HA -0.229 4.510 4.740 -0.001 0.000 0.191 68 N C 1.747 177.334 175.510 0.129 0.000 1.031 68 N CA 1.745 54.886 53.050 0.151 0.000 0.852 68 N CB -0.482 38.054 38.487 0.082 0.000 1.018 68 N HN 0.535 nan 8.380 nan 0.000 0.423 69 Q N 0.292 120.170 119.800 0.130 0.000 2.084 69 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 69 Q C 1.168 177.239 176.000 0.119 0.000 0.978 69 Q CA 1.088 56.954 55.803 0.104 0.000 0.844 69 Q CB 0.034 28.828 28.738 0.093 0.000 0.898 69 Q HN 0.296 nan 8.270 nan 0.000 0.426 70 D N -0.334 120.183 120.400 0.195 0.000 2.144 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 70 D C 1.889 178.315 176.300 0.210 0.000 0.978 70 D CA 0.746 54.867 54.000 0.203 0.000 0.833 70 D CB -0.010 40.980 40.800 0.315 0.000 0.961 70 D HN 0.040 nan 8.370 nan 0.000 0.470 71 V N 0.849 120.848 119.914 0.141 0.000 2.307 71 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 71 V C 2.056 178.133 176.094 -0.027 0.000 1.045 71 V CA 1.673 63.945 62.300 -0.046 0.000 1.024 71 V CB -0.418 31.054 31.823 -0.584 0.000 0.651 71 V HN 0.063 nan 8.190 nan 0.000 0.449 72 D N 0.251 120.658 120.400 0.011 0.000 2.106 72 D HA -0.181 4.459 4.640 -0.001 0.000 0.191 72 D C 2.163 178.467 176.300 0.006 0.000 0.997 72 D CA 1.724 55.734 54.000 0.018 0.000 0.834 72 D CB -0.235 40.591 40.800 0.044 0.000 0.956 72 D HN 0.376 nan 8.370 nan 0.000 0.448 73 A N 0.349 123.181 122.820 0.019 0.000 1.940 73 A HA -0.045 4.275 4.320 -0.001 0.000 0.219 73 A C 2.308 179.882 177.584 -0.017 0.000 1.176 73 A CA 2.323 54.361 52.037 0.001 0.000 0.631 73 A CB -0.985 18.018 19.000 0.005 0.000 0.814 73 A HN 0.300 nan 8.150 nan 0.000 0.446 74 A N -0.511 122.312 122.820 0.005 0.000 1.865 74 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 74 A C 2.252 179.801 177.584 -0.058 0.000 1.191 74 A CA 1.941 53.979 52.037 0.002 0.000 0.623 74 A CB -1.056 18.006 19.000 0.103 0.000 0.826 74 A HN 0.421 nan 8.150 nan 0.000 0.444 75 V N 0.114 119.986 119.914 -0.069 0.000 2.295 75 V HA -0.293 3.827 4.120 -0.001 0.000 0.246 75 V C 2.645 178.645 176.094 -0.156 0.000 1.049 75 V CA 2.367 64.586 62.300 -0.135 0.000 1.024 75 V CB -0.885 30.893 31.823 -0.075 0.000 0.648 75 V HN 0.554 nan 8.190 nan 0.000 0.447 76 R N 0.288 120.735 120.500 -0.087 0.000 2.120 76 R HA -0.068 4.271 4.340 -0.001 0.000 0.234 76 R C 2.460 178.711 176.300 -0.082 0.000 1.123 76 R CA 1.302 57.358 56.100 -0.073 0.000 0.975 76 R CB -0.800 29.478 30.300 -0.037 0.000 0.866 76 R HN 0.586 nan 8.270 nan 0.000 0.446 77 G N 1.392 110.144 108.800 -0.080 0.000 2.418 77 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.217 77 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.217 77 G C 1.449 176.289 174.900 -0.099 0.000 1.158 77 G CA 0.589 45.644 45.100 -0.074 0.000 0.771 77 G HN 0.145 nan 8.290 nan 0.000 0.545 78 I N 0.587 121.064 120.570 -0.155 0.000 2.127 78 I HA -0.183 3.986 4.170 -0.001 0.000 0.241 78 I C 2.723 178.721 176.117 -0.200 0.000 1.075 78 I CA 0.899 62.069 61.300 -0.216 0.000 1.334 78 I CB -0.261 37.480 38.000 -0.432 0.000 1.040 78 I HN 0.127 nan 8.210 nan 0.000 0.405 79 L N 0.205 121.298 121.223 -0.217 0.000 2.079 79 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 79 L C 2.563 179.392 176.870 -0.068 0.000 1.081 79 L CA 1.450 56.211 54.840 -0.133 0.000 0.752 79 L CB -0.708 41.289 42.059 -0.103 0.000 0.896 79 L HN 0.258 nan 8.230 nan 0.000 0.433 80 R N -0.488 119.974 120.500 -0.064 0.000 2.236 80 R HA 0.009 4.348 4.340 -0.001 0.000 0.208 80 R C 0.848 177.129 176.300 -0.032 0.000 1.036 80 R CA 0.038 56.115 56.100 -0.039 0.000 1.001 80 R CB -0.372 29.907 30.300 -0.035 0.000 0.896 80 R HN 0.232 nan 8.270 nan 0.000 0.464 81 N N 1.143 119.819 118.700 -0.040 0.000 2.408 81 N HA 0.102 4.841 4.740 -0.001 0.000 0.257 81 N C 0.455 175.957 175.510 -0.013 0.000 1.064 81 N CA 0.040 53.075 53.050 -0.026 0.000 0.952 81 N CB 1.609 40.077 38.487 -0.031 0.000 1.093 81 N HN 0.077 nan 8.380 nan 0.000 0.490 82 A N 4.542 127.359 122.820 -0.006 0.000 1.972 82 A HA -0.141 4.178 4.320 -0.001 0.000 0.219 82 A C 1.754 179.343 177.584 0.008 0.000 1.169 82 A CA 1.408 53.446 52.037 0.002 0.000 0.635 82 A CB -0.042 18.959 19.000 0.001 0.000 0.810 82 A HN 0.675 nan 8.150 nan 0.000 0.446 83 K N -0.818 119.586 120.400 0.007 0.000 2.243 83 K HA 0.212 4.531 4.320 -0.001 0.000 0.201 83 K C 1.747 178.361 176.600 0.023 0.000 1.051 83 K CA 1.042 57.338 56.287 0.014 0.000 0.970 83 K CB -0.172 32.336 32.500 0.012 0.000 0.755 83 K HN 0.528 nan 8.250 nan 0.000 0.465 84 M N -0.153 119.458 119.600 0.019 0.000 2.447 84 M HA 0.047 4.526 4.480 -0.001 0.000 0.266 84 M C 2.062 178.404 176.300 0.069 0.000 1.120 84 M CA 0.765 56.086 55.300 0.035 0.000 1.166 84 M CB -0.002 32.602 32.600 0.006 0.000 1.349 84 M HN -0.014 nan 8.290 nan 0.000 0.463 85 K N 1.127 121.552 120.400 0.041 0.000 2.059 85 K HA -0.183 4.136 4.320 -0.001 0.000 0.212 85 K C -1.000 175.679 176.600 0.132 0.000 1.050 85 K CA 1.778 58.107 56.287 0.071 0.000 0.927 85 K CB -0.952 31.566 32.500 0.031 0.000 0.714 85 K HN 0.135 nan 8.250 nan 0.000 0.447 86 P HA -0.093 nan 4.420 nan 0.000 0.218 86 P C 1.474 178.831 177.300 0.096 0.000 1.149 86 P CA 0.874 64.022 63.100 0.081 0.000 0.817 86 P CB -0.001 31.728 31.700 0.049 0.000 0.785 87 V N -0.867 119.112 119.914 0.109 0.000 2.270 87 V HA -0.264 3.855 4.120 -0.001 0.000 0.245 87 V C 2.470 178.666 176.094 0.170 0.000 1.043 87 V CA 1.799 64.170 62.300 0.119 0.000 1.014 87 V CB -1.621 30.263 31.823 0.103 0.000 0.645 87 V HN 0.009 nan 8.190 nan 0.000 0.447 88 Y N 1.458 121.794 120.300 0.060 0.000 2.128 88 Y HA -0.271 4.277 4.550 -0.003 0.000 0.284 88 Y C 2.358 178.295 175.900 0.062 0.000 1.154 88 Y CA 2.125 60.266 58.100 0.068 0.000 1.149 88 Y CB -0.251 38.237 38.460 0.047 0.000 0.976 88 Y HN 0.286 nan 8.280 nan 0.000 0.505 89 D N -0.705 119.810 120.400 0.192 0.000 2.263 89 D HA -0.146 4.493 4.640 -0.001 0.000 0.208 89 D C 2.337 178.649 176.300 0.020 0.000 0.971 89 D CA 1.401 55.449 54.000 0.080 0.000 0.867 89 D CB -0.326 40.543 40.800 0.116 0.000 0.929 89 D HN 0.497 nan 8.370 nan 0.000 0.492 90 S N -1.047 114.678 115.700 0.042 0.000 2.489 90 S HA 0.023 4.492 4.470 -0.001 0.000 0.228 90 S C 1.043 175.677 174.600 0.056 0.000 0.995 90 S CA 0.029 58.256 58.200 0.045 0.000 0.934 90 S CB 0.058 63.291 63.200 0.055 0.000 0.771 90 S HN 0.060 nan 8.310 nan 0.000 0.522 91 M N 2.717 122.330 119.600 0.022 0.000 2.494 91 M HA 0.331 4.810 4.480 -0.001 0.000 0.300 91 M C 0.067 176.335 176.300 -0.053 0.000 1.189 91 M CA -0.818 54.508 55.300 0.044 0.000 0.982 91 M CB 0.717 33.343 32.600 0.042 0.000 1.534 91 M HN 0.312 nan 8.290 nan 0.000 0.488 92 D N 0.708 121.076 120.400 -0.055 0.000 2.377 92 D HA 0.187 4.826 4.640 -0.001 0.000 0.245 92 D C 0.623 176.825 176.300 -0.163 0.000 1.196 92 D CA -0.269 53.670 54.000 -0.102 0.000 0.962 92 D CB 0.945 41.681 40.800 -0.108 0.000 1.127 92 D HN 0.663 nan 8.370 nan 0.000 0.471 93 A N 0.819 123.558 122.820 -0.135 0.000 1.940 93 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 93 A C 2.366 179.845 177.584 -0.174 0.000 1.176 93 A CA 1.546 53.510 52.037 -0.121 0.000 0.631 93 A CB -0.872 18.106 19.000 -0.036 0.000 0.814 93 A HN 0.442 nan 8.150 nan 0.000 0.446 94 V N -0.154 119.588 119.914 -0.287 0.000 2.358 94 V HA -0.242 3.877 4.120 -0.001 0.000 0.246 94 V C 2.609 178.368 176.094 -0.559 0.000 1.047 94 V CA 2.196 64.150 62.300 -0.576 0.000 1.035 94 V CB -0.779 30.575 31.823 -0.783 0.000 0.658 94 V HN 0.532 nan 8.190 nan 0.000 0.452 95 R N -0.352 119.899 120.500 -0.416 0.000 2.115 95 R HA -0.062 4.277 4.340 -0.001 0.000 0.230 95 R C 2.511 178.675 176.300 -0.227 0.000 1.111 95 R CA 1.019 56.910 56.100 -0.348 0.000 0.976 95 R CB -0.304 29.881 30.300 -0.193 0.000 0.870 95 R HN 0.462 nan 8.270 nan 0.000 0.445 96 R N 0.419 120.791 120.500 -0.214 0.000 2.105 96 R HA -0.099 4.240 4.340 -0.001 0.000 0.239 96 R C 2.304 178.589 176.300 -0.024 0.000 1.135 96 R CA 1.445 57.435 56.100 -0.183 0.000 0.967 96 R CB -0.331 29.709 30.300 -0.432 0.000 0.861 96 R HN 0.202 nan 8.270 nan 0.000 0.442 97 A N 1.076 123.832 122.820 -0.107 0.000 1.933 97 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 97 A C 2.342 179.840 177.584 -0.142 0.000 1.175 97 A CA 1.609 53.614 52.037 -0.053 0.000 0.628 97 A CB -0.561 18.478 19.000 0.065 0.000 0.814 97 A HN 0.402 nan 8.150 nan 0.000 0.444 98 A N -0.768 121.835 122.820 -0.363 0.000 1.933 98 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 98 A C 2.249 179.669 177.584 -0.273 0.000 1.175 98 A CA 1.850 53.555 52.037 -0.554 0.000 0.628 98 A CB -0.477 17.644 19.000 -1.465 0.000 0.814 98 A HN 0.599 nan 8.150 nan 0.000 0.444 99 M N -0.664 118.919 119.600 -0.029 0.000 2.200 99 M HA -0.027 4.452 4.480 -0.001 0.000 0.265 99 M C 1.822 178.202 176.300 0.133 0.000 1.066 99 M CA 1.470 56.922 55.300 0.253 0.000 1.127 99 M CB -0.264 32.569 32.600 0.388 0.000 1.379 99 M HN 0.428 nan 8.290 nan 0.000 0.420 100 I N 0.293 120.928 120.570 0.108 0.000 2.226 100 I HA -0.332 3.837 4.170 -0.001 0.000 0.245 100 I C 2.366 178.522 176.117 0.066 0.000 1.100 100 I CA 1.095 62.435 61.300 0.068 0.000 1.374 100 I CB -0.897 37.126 38.000 0.038 0.000 1.057 100 I HN 0.447 nan 8.210 nan 0.000 0.413 101 N N 1.363 120.078 118.700 0.025 0.000 2.061 101 N HA -0.220 4.520 4.740 -0.001 0.000 0.193 101 N C 1.966 177.552 175.510 0.127 0.000 1.030 101 N CA 1.878 54.959 53.050 0.051 0.000 0.856 101 N CB -0.127 38.387 38.487 0.045 0.000 1.023 101 N HN 0.285 nan 8.380 nan 0.000 0.424 102 M N -0.074 119.563 119.600 0.061 0.000 2.080 102 M HA -0.157 4.322 4.480 -0.001 0.000 0.260 102 M C 2.275 178.542 176.300 -0.055 0.000 1.068 102 M CA 1.259 56.514 55.300 -0.075 0.000 1.109 102 M CB -0.290 32.146 32.600 -0.273 0.000 1.342 102 M HN -0.046 nan 8.290 nan 0.000 0.405 103 V N -0.200 119.710 119.914 -0.006 0.000 2.407 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.248 103 V C 2.100 178.236 176.094 0.071 0.000 1.055 103 V CA 1.789 64.089 62.300 -0.001 0.000 1.049 103 V CB -0.732 31.089 31.823 -0.004 0.000 0.662 103 V HN 0.382 nan 8.190 nan 0.000 0.455 104 F N 0.574 120.513 119.950 -0.019 0.000 2.126 104 F HA -0.250 4.276 4.527 -0.002 0.000 0.299 104 F C 2.528 178.349 175.800 0.035 0.000 1.096 104 F CA 2.402 60.413 58.000 0.018 0.000 1.255 104 F CB -0.142 38.888 39.000 0.050 0.000 0.997 104 F HN 0.140 nan 8.300 nan 0.000 0.479 105 Q N -0.015 119.974 119.800 0.315 0.000 2.096 105 Q HA -0.145 4.194 4.340 -0.001 0.000 0.197 105 Q C 1.991 178.046 176.000 0.091 0.000 0.964 105 Q CA 1.761 57.708 55.803 0.241 0.000 0.838 105 Q CB -0.028 28.879 28.738 0.281 0.000 0.906 105 Q HN 0.641 nan 8.270 nan 0.000 0.444 106 M N -2.528 117.084 119.600 0.020 0.000 2.308 106 M HA 0.393 4.872 4.480 -0.001 0.000 0.269 106 M C 0.492 176.774 176.300 -0.030 0.000 1.040 106 M CA 0.534 55.828 55.300 -0.011 0.000 1.024 106 M CB 1.353 33.909 32.600 -0.073 0.000 1.465 106 M HN 0.083 nan 8.290 nan 0.000 0.517 107 G N 2.385 111.158 108.800 -0.046 0.000 2.787 107 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.685 107 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.685 107 G C -0.086 174.786 174.900 -0.046 0.000 1.437 107 G CA 0.192 45.260 45.100 -0.054 0.000 0.872 107 G HN 0.701 nan 8.290 nan 0.000 0.566 108 E N -0.572 119.602 120.200 -0.044 0.000 2.110 108 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 108 E C 2.437 179.025 176.600 -0.020 0.000 0.988 108 E CA 2.248 58.626 56.400 -0.037 0.000 0.804 108 E CB -0.258 29.419 29.700 -0.038 0.000 0.745 108 E HN 0.769 nan 8.360 nan 0.000 0.458 109 T N -0.785 113.759 114.554 -0.016 0.000 2.580 109 T HA -0.166 4.183 4.350 -0.001 0.000 0.265 109 T C 1.774 176.487 174.700 0.022 0.000 1.063 109 T CA 2.242 64.342 62.100 -0.001 0.000 1.170 109 T CB -0.930 67.933 68.868 -0.008 0.000 0.863 109 T HN 0.417 nan 8.240 nan 0.000 0.418 110 G N 0.376 109.189 108.800 0.022 0.000 2.446 110 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.217 110 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.217 110 G C 1.765 176.727 174.900 0.103 0.000 1.168 110 G CA 1.217 46.355 45.100 0.062 0.000 0.771 110 G HN 0.510 nan 8.290 nan 0.000 0.551 111 V N 1.558 121.467 119.914 -0.009 0.000 2.358 111 V HA -0.090 4.030 4.120 -0.001 0.000 0.246 111 V C 3.299 179.436 176.094 0.072 0.000 1.047 111 V CA 1.830 64.090 62.300 -0.067 0.000 1.035 111 V CB -0.834 30.898 31.823 -0.151 0.000 0.658 111 V HN 0.469 nan 8.190 nan 0.000 0.452 112 A N 0.515 123.366 122.820 0.052 0.000 2.131 112 A HA -0.083 4.236 4.320 -0.001 0.000 0.220 112 A C 2.115 179.752 177.584 0.087 0.000 1.158 112 A CA 1.549 53.620 52.037 0.057 0.000 0.665 112 A CB -0.822 18.191 19.000 0.022 0.000 0.795 112 A HN 0.583 nan 8.150 nan 0.000 0.460 113 G N -2.541 106.341 108.800 0.136 0.000 3.026 113 G HA2 0.241 4.200 3.960 -0.001 0.000 0.208 113 G HA3 0.241 4.200 3.960 -0.001 0.000 0.208 113 G C 0.342 175.255 174.900 0.022 0.000 1.169 113 G CA -0.072 45.077 45.100 0.081 0.000 0.788 113 G HN 0.429 nan 8.290 nan 0.000 0.533 114 F N 0.985 120.909 119.950 -0.042 0.000 2.983 114 F HA 0.206 4.732 4.527 -0.002 0.000 0.307 114 F C 1.978 177.753 175.800 -0.042 0.000 1.218 114 F CA -0.436 57.538 58.000 -0.044 0.000 1.323 114 F CB 0.474 39.427 39.000 -0.078 0.000 0.989 114 F HN -0.030 nan 8.300 nan 0.000 0.509 115 T N -0.413 114.181 114.554 0.066 0.000 2.653 115 T HA -0.241 4.108 4.350 -0.001 0.000 0.268 115 T C 1.963 176.675 174.700 0.020 0.000 1.035 115 T CA 1.761 63.882 62.100 0.035 0.000 1.154 115 T CB -0.107 68.765 68.868 0.006 0.000 0.862 115 T HN 0.332 nan 8.240 nan 0.000 0.441 116 N N 1.026 119.728 118.700 0.002 0.000 2.142 116 N HA -0.022 4.717 4.740 -0.001 0.000 0.186 116 N C 2.176 177.689 175.510 0.005 0.000 1.023 116 N CA 1.054 54.099 53.050 -0.007 0.000 0.852 116 N CB -0.497 37.975 38.487 -0.025 0.000 0.998 116 N HN 0.305 nan 8.380 nan 0.000 0.424 117 S N 1.358 117.082 115.700 0.040 0.000 2.383 117 S HA 0.057 4.526 4.470 -0.001 0.000 0.227 117 S C 2.180 176.775 174.600 -0.007 0.000 1.026 117 S CA 0.503 58.728 58.200 0.042 0.000 0.981 117 S CB -0.199 63.086 63.200 0.141 0.000 0.818 117 S HN 0.227 nan 8.310 nan 0.000 0.472 118 L N 1.305 122.536 121.223 0.014 0.000 2.046 118 L HA -0.096 4.243 4.340 -0.001 0.000 0.208 118 L C 2.774 179.635 176.870 -0.016 0.000 1.077 118 L CA 1.361 56.196 54.840 -0.009 0.000 0.747 118 L CB -0.492 41.579 42.059 0.020 0.000 0.896 118 L HN 0.277 nan 8.230 nan 0.000 0.432 119 R N 0.452 120.944 120.500 -0.014 0.000 2.096 119 R HA -0.184 4.156 4.340 -0.001 0.000 0.235 119 R C 2.236 178.501 176.300 -0.057 0.000 1.127 119 R CA 1.581 57.664 56.100 -0.029 0.000 0.968 119 R CB -0.205 30.082 30.300 -0.023 0.000 0.861 119 R HN 0.291 nan 8.270 nan 0.000 0.440 120 M N 0.594 120.157 119.600 -0.061 0.000 2.117 120 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 120 M C 2.254 178.470 176.300 -0.141 0.000 1.065 120 M CA 1.538 56.781 55.300 -0.095 0.000 1.114 120 M CB -0.146 32.414 32.600 -0.065 0.000 1.361 120 M HN 0.174 nan 8.290 nan 0.000 0.408 121 L N -0.304 120.868 121.223 -0.086 0.000 2.046 121 L HA -0.253 4.087 4.340 -0.001 0.000 0.208 121 L C 2.629 179.431 176.870 -0.113 0.000 1.077 121 L CA 1.565 56.382 54.840 -0.039 0.000 0.747 121 L CB -0.716 41.358 42.059 0.026 0.000 0.896 121 L HN 0.395 nan 8.230 nan 0.000 0.432 122 Q N 0.133 119.891 119.800 -0.070 0.000 2.226 122 Q HA -0.240 4.099 4.340 -0.001 0.000 0.204 122 Q C 1.929 177.849 176.000 -0.134 0.000 0.975 122 Q CA 1.422 57.190 55.803 -0.058 0.000 0.866 122 Q CB 0.045 28.768 28.738 -0.025 0.000 0.915 122 Q HN 0.503 nan 8.270 nan 0.000 0.440 123 Q N -0.027 119.658 119.800 -0.191 0.000 2.403 123 Q HA 0.071 4.411 4.340 -0.001 0.000 0.203 123 Q C -0.516 175.244 176.000 -0.399 0.000 0.932 123 Q CA 0.271 55.939 55.803 -0.227 0.000 0.945 123 Q CB 0.510 29.140 28.738 -0.181 0.000 1.045 123 Q HN 0.244 nan 8.270 nan 0.000 0.511 124 K N -0.056 119.920 120.400 -0.706 0.000 3.192 124 K HA -0.206 4.113 4.320 -0.001 0.000 0.278 124 K C -0.704 175.141 176.600 -1.257 0.000 1.164 124 K CA 0.526 55.947 56.287 -1.443 0.000 0.816 124 K CB -1.527 30.410 32.500 -0.938 0.000 1.256 124 K HN 0.211 nan 8.250 nan 0.000 0.497 125 R N 0.397 120.451 120.500 -0.743 0.000 3.070 125 R HA 0.132 4.471 4.340 -0.001 0.000 0.252 125 R C 0.722 176.902 176.300 -0.200 0.000 1.370 125 R CA -0.368 55.488 56.100 -0.408 0.000 1.482 125 R CB -0.171 29.997 30.300 -0.220 0.000 1.220 125 R HN 0.265 nan 8.270 nan 0.000 0.622 126 W N 0.717 122.020 121.300 0.005 0.000 2.333 126 W HA -0.172 4.488 4.660 0.000 0.000 0.316 126 W C 1.225 177.757 176.519 0.022 0.000 1.215 126 W CA 0.598 57.954 57.345 0.019 0.000 1.278 126 W CB -0.057 29.425 29.460 0.037 0.000 1.154 126 W HN 0.377 nan 8.180 nan 0.000 0.486 127 D N 0.158 120.698 120.400 0.234 0.000 2.144 127 D HA -0.153 4.486 4.640 -0.001 0.000 0.199 127 D C 1.756 178.110 176.300 0.089 0.000 0.984 127 D CA 1.508 55.593 54.000 0.143 0.000 0.834 127 D CB -0.446 40.416 40.800 0.103 0.000 0.955 127 D HN 0.276 nan 8.370 nan 0.000 0.465 128 E N 0.267 120.500 120.200 0.054 0.000 2.106 128 E HA -0.073 4.276 4.350 -0.001 0.000 0.192 128 E C 2.087 178.707 176.600 0.033 0.000 0.984 128 E CA 0.934 57.348 56.400 0.023 0.000 0.806 128 E CB -0.052 29.642 29.700 -0.011 0.000 0.750 128 E HN 0.224 nan 8.360 nan 0.000 0.458 129 A N 1.420 124.271 122.820 0.052 0.000 1.902 129 A HA -0.123 4.197 4.320 -0.001 0.000 0.217 129 A C 2.388 180.022 177.584 0.084 0.000 1.181 129 A CA 1.634 53.701 52.037 0.051 0.000 0.623 129 A CB -0.675 18.355 19.000 0.050 0.000 0.818 129 A HN 0.296 nan 8.150 nan 0.000 0.443 130 A N -0.632 122.259 122.820 0.118 0.000 1.902 130 A HA -0.014 4.305 4.320 -0.001 0.000 0.217 130 A C 2.248 179.874 177.584 0.071 0.000 1.181 130 A CA 1.867 53.982 52.037 0.131 0.000 0.623 130 A CB -0.868 18.219 19.000 0.145 0.000 0.818 130 A HN 0.374 nan 8.150 nan 0.000 0.443 131 V N 0.905 120.843 119.914 0.040 0.000 2.307 131 V HA -0.238 3.881 4.120 -0.001 0.000 0.245 131 V C 2.497 178.585 176.094 -0.009 0.000 1.045 131 V CA 2.031 64.327 62.300 -0.006 0.000 1.024 131 V CB -0.892 30.928 31.823 -0.005 0.000 0.651 131 V HN 0.744 nan 8.190 nan 0.000 0.449 132 N N -0.029 118.683 118.700 0.019 0.000 2.104 132 N HA -0.199 4.541 4.740 -0.001 0.000 0.190 132 N C 1.894 177.451 175.510 0.078 0.000 1.024 132 N CA 1.752 54.815 53.050 0.023 0.000 0.853 132 N CB -0.105 38.397 38.487 0.026 0.000 1.008 132 N HN 0.413 nan 8.380 nan 0.000 0.424 133 M N 0.263 119.964 119.600 0.168 0.000 2.296 133 M HA -0.064 4.416 4.480 -0.001 0.000 0.265 133 M C 2.147 178.658 176.300 0.351 0.000 1.064 133 M CA 1.027 56.564 55.300 0.395 0.000 1.109 133 M CB -0.059 32.838 32.600 0.494 0.000 1.396 133 M HN 0.191 nan 8.290 nan 0.000 0.430 134 A N 0.304 123.146 122.820 0.035 0.000 2.067 134 A HA -0.081 4.238 4.320 -0.001 0.000 0.219 134 A C 1.175 178.619 177.584 -0.233 0.000 1.158 134 A CA 0.947 52.762 52.037 -0.371 0.000 0.661 134 A CB -0.374 18.200 19.000 -0.710 0.000 0.801 134 A HN 0.382 nan 8.150 nan 0.000 0.452 135 K N 1.856 122.220 120.400 -0.060 0.000 2.480 135 K HA 0.206 4.526 4.320 -0.001 0.000 0.241 135 K C -0.545 176.074 176.600 0.032 0.000 1.261 135 K CA 0.320 56.594 56.287 -0.020 0.000 1.193 135 K CB -0.363 32.114 32.500 -0.038 0.000 1.598 135 K HN 0.522 nan 8.250 nan 0.000 0.278 136 S N -1.127 114.658 115.700 0.142 0.000 2.570 136 S HA 0.275 4.745 4.470 -0.001 0.000 0.270 136 S C 0.541 175.300 174.600 0.265 0.000 1.149 136 S CA -1.170 57.139 58.200 0.181 0.000 0.837 136 S CB 2.077 65.490 63.200 0.354 0.000 1.124 136 S HN 0.472 nan 8.310 nan 0.000 0.465 137 R N -0.213 120.424 120.500 0.228 0.000 2.096 137 R HA -0.106 4.234 4.340 -0.001 0.000 0.235 137 R C 1.828 178.319 176.300 0.318 0.000 1.127 137 R CA 1.840 58.072 56.100 0.221 0.000 0.968 137 R CB -0.472 29.936 30.300 0.180 0.000 0.861 137 R HN 0.795 nan 8.270 nan 0.000 0.440 138 W N 0.765 122.199 121.300 0.224 0.000 2.304 138 W HA -0.330 4.330 4.660 -0.000 0.000 0.315 138 W C 1.869 178.523 176.519 0.225 0.000 1.233 138 W CA 2.109 59.601 57.345 0.244 0.000 1.261 138 W CB -0.906 28.775 29.460 0.368 0.000 1.150 138 W HN 0.218 nan 8.180 nan 0.000 0.494 139 Y N 1.525 121.878 120.300 0.089 0.000 2.200 139 Y HA -0.204 4.345 4.550 -0.001 0.000 0.290 139 Y C 2.171 178.002 175.900 -0.115 0.000 1.137 139 Y CA 2.663 60.632 58.100 -0.218 0.000 1.163 139 Y CB -0.956 37.462 38.460 -0.070 0.000 0.988 139 Y HN 0.000 nan 8.280 nan 0.000 0.518 140 N N -0.384 118.393 118.700 0.128 0.000 2.166 140 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 140 N C 1.663 177.145 175.510 -0.046 0.000 1.019 140 N CA 1.585 54.656 53.050 0.036 0.000 0.856 140 N CB -0.104 38.447 38.487 0.107 0.000 0.993 140 N HN 0.386 nan 8.380 nan 0.000 0.426 141 Q N -0.548 119.247 119.800 -0.009 0.000 2.123 141 Q HA 0.056 4.395 4.340 -0.001 0.000 0.196 141 Q C 0.497 176.455 176.000 -0.071 0.000 0.958 141 Q CA 1.135 56.930 55.803 -0.013 0.000 0.841 141 Q CB -0.123 28.649 28.738 0.058 0.000 0.915 141 Q HN 0.453 nan 8.270 nan 0.000 0.455 142 T N -1.522 112.950 114.554 -0.136 0.000 3.401 142 T HA 0.296 4.645 4.350 -0.001 0.000 0.341 142 T C -2.296 172.192 174.700 -0.353 0.000 1.674 142 T CA -1.610 60.387 62.100 -0.172 0.000 1.600 142 T CB 1.373 70.202 68.868 -0.065 0.000 0.974 142 T HN -0.101 nan 8.240 nan 0.000 0.672 143 P HA -0.083 nan 4.420 nan 0.000 0.216 143 P C 1.225 178.242 177.300 -0.472 0.000 1.153 143 P CA 1.047 63.749 63.100 -0.663 0.000 0.848 143 P CB 0.230 31.559 31.700 -0.619 0.000 0.787 144 N N -0.276 118.253 118.700 -0.285 0.000 2.188 144 N HA -0.119 4.620 4.740 -0.001 0.000 0.184 144 N C 2.016 177.417 175.510 -0.181 0.000 1.018 144 N CA 0.824 53.752 53.050 -0.202 0.000 0.858 144 N CB -0.675 37.727 38.487 -0.142 0.000 0.989 144 N HN 0.175 nan 8.380 nan 0.000 0.426 145 R N 0.861 121.266 120.500 -0.158 0.000 2.066 145 R HA -0.001 4.338 4.340 -0.001 0.000 0.232 145 R C 2.024 178.256 176.300 -0.114 0.000 1.131 145 R CA 1.351 57.405 56.100 -0.077 0.000 0.955 145 R CB -0.236 30.075 30.300 0.017 0.000 0.851 145 R HN 0.148 nan 8.270 nan 0.000 0.432 146 A N 1.611 124.204 122.820 -0.378 0.000 1.908 146 A HA -0.212 4.107 4.320 -0.001 0.000 0.218 146 A C 1.991 179.404 177.584 -0.284 0.000 1.181 146 A CA 1.830 53.425 52.037 -0.737 0.000 0.627 146 A CB -0.405 17.731 19.000 -1.440 0.000 0.818 146 A HN 0.386 nan 8.150 nan 0.000 0.445 147 K N -0.707 119.588 120.400 -0.176 0.000 2.057 147 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 147 K C 2.284 178.876 176.600 -0.014 0.000 1.049 147 K CA 1.408 57.686 56.287 -0.015 0.000 0.931 147 K CB -0.229 32.253 32.500 -0.030 0.000 0.714 147 K HN 0.400 nan 8.250 nan 0.000 0.440 148 R N 0.650 121.102 120.500 -0.079 0.000 2.081 148 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 148 R C 2.359 178.700 176.300 0.068 0.000 1.131 148 R CA 1.266 57.283 56.100 -0.139 0.000 0.960 148 R CB -0.355 29.710 30.300 -0.392 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.165 121.185 119.914 0.176 0.000 2.379 149 V HA -0.196 3.923 4.120 -0.001 0.000 0.245 149 V C 2.241 178.485 176.094 0.250 0.000 1.044 149 V CA 1.521 63.970 62.300 0.247 0.000 1.036 149 V CB -0.327 31.761 31.823 0.441 0.000 0.664 149 V HN 0.262 nan 8.190 nan 0.000 0.453 150 I N 0.166 120.943 120.570 0.346 0.000 2.208 150 I HA -0.262 3.907 4.170 -0.001 0.000 0.245 150 I C 2.518 178.781 176.117 0.244 0.000 1.097 150 I CA 1.894 63.428 61.300 0.390 0.000 1.363 150 I CB -0.644 37.535 38.000 0.298 0.000 1.051 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N -0.089 114.545 114.554 0.132 0.000 2.833 151 T HA -0.144 4.205 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 1.844 63.985 62.100 0.068 0.000 1.135 151 T CB -0.258 68.627 68.868 0.029 0.000 0.869 151 T HN 0.393 nan 8.240 nan 0.000 0.466 152 T N 1.383 115.932 114.554 -0.008 0.000 2.777 152 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 152 T C 1.573 176.125 174.700 -0.246 0.000 1.040 152 T CA 1.005 63.005 62.100 -0.166 0.000 1.141 152 T CB -0.477 68.276 68.868 -0.191 0.000 0.868 152 T HN 0.390 nan 8.240 nan 0.000 0.444 153 F N 0.972 120.864 119.950 -0.097 0.000 2.146 153 F HA 0.031 4.558 4.527 -0.001 0.000 0.298 153 F C 2.800 178.454 175.800 -0.243 0.000 1.096 153 F CA 0.785 58.692 58.000 -0.154 0.000 1.275 153 F CB -0.130 38.888 39.000 0.030 0.000 1.008 153 F HN -0.061 nan 8.300 nan 0.000 0.480 154 R N 0.145 120.720 120.500 0.124 0.000 2.083 154 R HA -0.174 4.165 4.340 -0.001 0.000 0.237 154 R C 2.225 178.454 176.300 -0.119 0.000 1.137 154 R CA 2.172 58.313 56.100 0.068 0.000 0.951 154 R CB -0.498 29.868 30.300 0.111 0.000 0.851 154 R HN 0.372 nan 8.270 nan 0.000 0.434 155 T N -4.456 110.004 114.554 -0.155 0.000 3.037 155 T HA 0.172 4.522 4.350 -0.001 0.000 0.252 155 T C 1.330 175.847 174.700 -0.306 0.000 1.073 155 T CA 0.589 62.576 62.100 -0.189 0.000 1.091 155 T CB 0.629 69.433 68.868 -0.108 0.000 0.935 155 T HN 0.416 nan 8.240 nan 0.000 0.488 156 G N 1.702 110.256 108.800 -0.410 0.000 2.153 156 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.252 156 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.252 156 G C 0.269 174.936 174.900 -0.389 0.000 0.994 156 G CA 0.886 45.718 45.100 -0.445 0.000 0.698 156 G HN 1.253 nan 8.290 nan 0.000 0.521 157 T N -4.723 109.628 114.554 -0.338 0.000 2.888 157 T HA 0.589 4.939 4.350 -0.001 0.000 0.288 157 T C 0.339 174.862 174.700 -0.294 0.000 1.063 157 T CA -0.448 61.480 62.100 -0.286 0.000 1.010 157 T CB 1.324 70.134 68.868 -0.097 0.000 1.214 157 T HN 0.292 nan 8.240 nan 0.000 0.533 158 W N 0.249 121.549 121.300 -0.001 0.000 3.325 158 W HA 0.254 4.914 4.660 -0.001 0.000 0.370 158 W C 0.799 177.376 176.519 0.098 0.000 1.169 158 W CA -0.570 56.810 57.345 0.058 0.000 1.874 158 W CB 0.121 29.595 29.460 0.022 0.000 1.076 158 W HN 0.713 nan 8.180 nan 0.000 0.684 159 D N 0.750 121.268 120.400 0.198 0.000 2.182 159 D HA -0.198 4.441 4.640 -0.001 0.000 0.201 159 D C 2.178 178.543 176.300 0.109 0.000 0.986 159 D CA 1.533 55.614 54.000 0.134 0.000 0.847 159 D CB -0.492 40.346 40.800 0.063 0.000 0.942 159 D HN 0.208 nan 8.370 nan 0.000 0.467 160 A N -0.502 122.377 122.820 0.099 0.000 2.168 160 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 160 A C 1.231 178.694 177.584 -0.202 0.000 1.152 160 A CA 0.562 52.556 52.037 -0.073 0.000 0.716 160 A CB -0.522 18.393 19.000 -0.141 0.000 0.794 160 A HN 0.262 nan 8.150 nan 0.000 0.465 161 Y N 0.029 120.394 120.300 0.108 0.000 2.458 161 Y HA 0.220 4.769 4.550 -0.001 0.000 0.256 161 Y C 0.830 176.755 175.900 0.043 0.000 1.159 161 Y CA 0.046 58.196 58.100 0.085 0.000 1.261 161 Y CB 0.261 38.793 38.460 0.120 0.000 1.119 161 Y HN 0.171 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.483 120.400 0.138 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.334 56.287 0.079 0.000 0.838 162 K CB 0.000 32.548 32.500 0.080 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543