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 236l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPAYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM 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 0.000 175.762 176.300 -0.896 0.000 1.140 1 M CA 0.000 54.754 55.300 -0.910 0.000 0.988 1 M CB 0.000 31.609 32.600 -1.652 0.000 1.302 2 N N 1.738 119.988 118.700 -0.750 0.000 3.020 2 N HA 0.457 5.196 4.740 -0.001 0.000 0.248 2 N C -0.132 175.209 175.510 -0.282 0.000 1.480 2 N CA -0.714 52.119 53.050 -0.362 0.000 0.874 2 N CB 0.313 38.751 38.487 -0.082 0.000 1.433 2 N HN 0.610 nan 8.380 nan 0.000 0.530 3 I N -0.242 120.264 120.570 -0.106 0.000 2.194 3 I HA -0.093 4.077 4.170 -0.001 0.000 0.246 3 I C 1.120 177.069 176.117 -0.280 0.000 1.093 3 I CA 1.550 62.729 61.300 -0.201 0.000 1.355 3 I CB -0.543 37.294 38.000 -0.272 0.000 1.046 3 I HN 0.613 nan 8.210 nan 0.000 0.413 4 F N 0.868 120.734 119.950 -0.140 0.000 2.113 4 F HA -0.140 4.386 4.527 -0.001 0.000 0.297 4 F C 2.536 178.367 175.800 0.052 0.000 1.103 4 F CA 1.805 59.760 58.000 -0.075 0.000 1.248 4 F CB -0.744 38.181 39.000 -0.124 0.000 0.999 4 F HN 0.111 nan 8.300 nan 0.000 0.475 5 E N -0.221 120.040 120.200 0.103 0.000 2.106 5 E HA -0.242 4.108 4.350 -0.001 0.000 0.192 5 E C 2.203 178.745 176.600 -0.097 0.000 0.984 5 E CA 1.173 57.566 56.400 -0.012 0.000 0.806 5 E CB -0.257 29.359 29.700 -0.140 0.000 0.750 5 E HN 0.422 nan 8.360 nan 0.000 0.458 6 M N 0.663 120.125 119.600 -0.231 0.000 2.077 6 M HA -0.165 4.314 4.480 -0.001 0.000 0.261 6 M C 2.074 178.277 176.300 -0.163 0.000 1.070 6 M CA 1.493 56.569 55.300 -0.373 0.000 1.125 6 M CB 0.024 32.341 32.600 -0.472 0.000 1.339 6 M HN 0.119 nan 8.290 nan 0.000 0.409 7 L N -0.134 121.025 121.223 -0.107 0.000 2.141 7 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 7 L C 2.613 179.431 176.870 -0.086 0.000 1.094 7 L CA 1.044 55.819 54.840 -0.108 0.000 0.763 7 L CB -0.557 41.369 42.059 -0.222 0.000 0.908 7 L HN 0.356 nan 8.230 nan 0.000 0.437 8 R N 0.712 121.202 120.500 -0.016 0.000 2.115 8 R HA -0.128 4.211 4.340 -0.001 0.000 0.230 8 R C 2.008 178.277 176.300 -0.050 0.000 1.111 8 R CA 1.441 57.476 56.100 -0.108 0.000 0.976 8 R CB -0.360 29.931 30.300 -0.015 0.000 0.870 8 R HN 0.276 nan 8.270 nan 0.000 0.445 9 I N 0.352 120.930 120.570 0.014 0.000 2.286 9 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 9 I C 1.380 177.545 176.117 0.081 0.000 1.104 9 I CA 1.392 62.733 61.300 0.068 0.000 1.397 9 I CB -0.212 37.892 38.000 0.172 0.000 1.072 9 I HN 0.195 nan 8.210 nan 0.000 0.417 10 D N 0.360 120.827 120.400 0.112 0.000 2.183 10 D HA -0.129 4.511 4.640 -0.001 0.000 0.203 10 D C 2.060 178.405 176.300 0.076 0.000 0.969 10 D CA 1.069 55.141 54.000 0.120 0.000 0.842 10 D CB 0.003 40.905 40.800 0.170 0.000 0.957 10 D HN 0.325 nan 8.370 nan 0.000 0.484 11 E N -0.131 120.087 120.200 0.031 0.000 2.307 11 E HA 0.226 4.575 4.350 -0.001 0.000 0.195 11 E C 1.350 177.955 176.600 0.008 0.000 0.975 11 E CA 0.502 56.934 56.400 0.054 0.000 0.878 11 E CB 0.793 30.524 29.700 0.053 0.000 0.845 11 E HN 0.185 nan 8.360 nan 0.000 0.488 12 G N 1.574 110.346 108.800 -0.046 0.000 2.741 12 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.222 12 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.222 12 G C -1.008 173.833 174.900 -0.099 0.000 1.364 12 G CA -0.144 44.912 45.100 -0.074 0.000 0.866 12 G HN 0.171 nan 8.290 nan 0.000 0.555 13 L N -0.143 121.018 121.223 -0.104 0.000 2.439 13 L HA 0.876 5.216 4.340 -0.001 0.000 0.270 13 L C -0.140 176.675 176.870 -0.092 0.000 0.972 13 L CA -0.669 54.122 54.840 -0.082 0.000 0.836 13 L CB 1.738 43.756 42.059 -0.068 0.000 1.255 13 L HN 0.809 nan 8.230 nan 0.000 0.404 14 R N 5.183 125.649 120.500 -0.057 0.000 2.575 14 R HA 0.499 4.838 4.340 -0.001 0.000 0.293 14 R C 0.011 176.354 176.300 0.072 0.000 0.983 14 R CA -0.681 55.382 56.100 -0.062 0.000 0.887 14 R CB 1.940 32.052 30.300 -0.313 0.000 1.184 14 R HN 0.727 nan 8.270 nan 0.000 0.445 15 L N 1.700 122.954 121.223 0.051 0.000 2.567 15 L HA 0.196 4.535 4.340 -0.001 0.000 0.225 15 L C 0.160 177.083 176.870 0.087 0.000 1.119 15 L CA 0.723 55.603 54.840 0.066 0.000 0.871 15 L CB -0.058 42.022 42.059 0.035 0.000 1.036 15 L HN 0.319 nan 8.230 nan 0.000 0.459 16 K N 0.571 121.040 120.400 0.117 0.000 2.328 16 K HA 0.485 4.805 4.320 -0.001 0.000 0.246 16 K C -0.424 176.304 176.600 0.213 0.000 0.955 16 K CA -1.012 55.350 56.287 0.125 0.000 0.817 16 K CB 2.664 35.220 32.500 0.093 0.000 1.208 16 K HN -0.129 nan 8.250 nan 0.000 0.432 17 I N 2.946 123.611 120.570 0.159 0.000 2.845 17 I HA -0.149 4.020 4.170 -0.001 0.000 0.296 17 I C -0.188 176.100 176.117 0.284 0.000 1.216 17 I CA 0.573 61.974 61.300 0.168 0.000 1.438 17 I CB -0.309 37.725 38.000 0.057 0.000 1.342 17 I HN 0.576 nan 8.210 nan 0.000 0.577 18 Y N 4.487 124.893 120.300 0.177 0.000 2.677 18 Y HA 0.637 5.186 4.550 -0.001 0.000 0.334 18 Y C -1.148 174.854 175.900 0.171 0.000 1.154 18 Y CA -1.638 56.556 58.100 0.157 0.000 1.070 18 Y CB 0.882 39.395 38.460 0.089 0.000 1.294 18 Y HN 0.240 nan 8.280 nan 0.000 0.475 19 K N 2.110 122.596 120.400 0.143 0.000 2.185 19 K HA 0.225 4.544 4.320 -0.001 0.000 0.269 19 K C -0.948 175.672 176.600 0.034 0.000 0.987 19 K CA -0.807 55.444 56.287 -0.060 0.000 0.865 19 K CB 1.201 33.631 32.500 -0.116 0.000 1.090 19 K HN 0.859 nan 8.250 nan 0.000 0.450 20 D N 0.720 121.073 120.400 -0.077 0.000 2.398 20 D HA -0.062 4.578 4.640 -0.001 0.000 0.264 20 D C 1.159 177.452 176.300 -0.011 0.000 1.263 20 D CA -0.190 53.832 54.000 0.036 0.000 1.037 20 D CB 0.017 40.838 40.800 0.035 0.000 1.101 20 D HN 0.560 nan 8.370 nan 0.000 0.551 21 T N -2.917 111.646 114.554 0.016 0.000 2.881 21 T HA -0.148 4.201 4.350 -0.001 0.000 0.270 21 T C 1.057 175.695 174.700 -0.103 0.000 1.068 21 T CA 0.971 63.059 62.100 -0.020 0.000 1.131 21 T CB -0.256 68.623 68.868 0.017 0.000 0.871 21 T HN 0.426 nan 8.240 nan 0.000 0.479 22 E N 0.927 121.008 120.200 -0.199 0.000 2.479 22 E HA 0.253 4.602 4.350 -0.001 0.000 0.193 22 E C 1.608 177.819 176.600 -0.647 0.000 1.049 22 E CA 0.533 56.690 56.400 -0.405 0.000 0.870 22 E CB 0.124 29.526 29.700 -0.497 0.000 0.944 22 E HN 0.744 nan 8.360 nan 0.000 0.492 23 G N 1.246 109.764 108.800 -0.469 0.000 2.141 23 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.242 23 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.242 23 G C -0.306 174.319 174.900 -0.458 0.000 0.982 23 G CA -0.096 44.758 45.100 -0.411 0.000 0.662 23 G HN 0.132 nan 8.290 nan 0.000 0.527 24 Y N -0.276 119.905 120.300 -0.198 0.000 2.310 24 Y HA 0.630 5.179 4.550 -0.001 0.000 0.326 24 Y C 0.748 176.489 175.900 -0.266 0.000 1.151 24 Y CA -2.116 55.845 58.100 -0.232 0.000 1.195 24 Y CB 0.416 38.804 38.460 -0.120 0.000 1.210 24 Y HN 0.153 nan 8.280 nan 0.000 0.483 25 Y N 1.565 121.917 120.300 0.086 0.000 2.632 25 Y HA 0.232 4.781 4.550 -0.001 0.000 0.329 25 Y C 0.671 176.490 175.900 -0.136 0.000 1.174 25 Y CA 0.234 58.305 58.100 -0.047 0.000 1.469 25 Y CB 0.053 38.506 38.460 -0.012 0.000 1.242 25 Y HN 0.534 nan 8.280 nan 0.000 0.540 26 T N 4.468 118.920 114.554 -0.171 0.000 2.841 26 T HA 0.728 5.077 4.350 -0.001 0.000 0.296 26 T C -1.206 173.271 174.700 -0.372 0.000 1.166 26 T CA -0.740 61.153 62.100 -0.345 0.000 1.007 26 T CB 2.126 70.600 68.868 -0.655 0.000 1.253 26 T HN 0.510 nan 8.240 nan 0.000 0.511 27 I N -0.620 119.916 120.570 -0.056 0.000 3.066 27 I HA 0.550 4.719 4.170 -0.001 0.000 0.307 27 I C 0.521 176.828 176.117 0.316 0.000 1.366 27 I CA 0.290 61.720 61.300 0.217 0.000 0.972 27 I CB 1.608 39.705 38.000 0.160 0.000 1.307 27 I HN 0.929 nan 8.210 nan 0.000 0.470 28 G N 4.376 113.354 108.800 0.295 0.000 2.556 28 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.283 28 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.283 28 G C -0.149 174.855 174.900 0.173 0.000 1.177 28 G CA 0.363 45.576 45.100 0.189 0.000 0.978 28 G HN 0.708 nan 8.290 nan 0.000 0.554 29 I N 2.748 123.378 120.570 0.099 0.000 2.325 29 I HA 0.481 4.650 4.170 -0.001 0.000 0.285 29 I C 1.403 177.633 176.117 0.189 0.000 1.128 29 I CA 1.002 62.273 61.300 -0.048 0.000 1.261 29 I CB 0.253 37.892 38.000 -0.601 0.000 1.529 29 I HN 1.814 nan 8.210 nan 0.000 0.557 30 G N 2.496 111.481 108.800 0.309 0.000 2.160 30 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.251 30 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.251 30 G C 0.215 175.271 174.900 0.259 0.000 1.008 30 G CA -0.030 45.291 45.100 0.368 0.000 0.724 30 G HN 0.702 nan 8.290 nan 0.000 0.514 31 H N -0.179 118.983 119.070 0.154 0.000 2.934 31 H HA 0.514 5.070 4.556 -0.001 0.000 0.273 31 H C 0.727 176.054 175.328 -0.002 0.000 1.121 31 H CA -0.760 55.322 56.048 0.057 0.000 1.451 31 H CB 0.350 30.168 29.762 0.092 0.000 1.469 31 H HN 0.363 nan 8.280 nan 0.000 0.476 32 L N 5.617 126.590 121.223 -0.418 0.000 2.499 32 L HA 0.043 4.382 4.340 -0.001 0.000 0.273 32 L C -0.161 176.537 176.870 -0.287 0.000 1.195 32 L CA 0.534 55.210 54.840 -0.273 0.000 0.882 32 L CB 0.246 42.163 42.059 -0.237 0.000 1.133 32 L HN 0.866 nan 8.230 nan 0.000 0.483 33 L N 3.037 124.214 121.223 -0.077 0.000 2.269 33 L HA 0.263 4.603 4.340 -0.001 0.000 0.200 33 L C 0.832 177.688 176.870 -0.023 0.000 1.069 33 L CA 0.696 55.538 54.840 0.003 0.000 0.804 33 L CB -0.051 42.055 42.059 0.079 0.000 0.987 33 L HN 0.792 nan 8.230 nan 0.000 0.468 34 T N -1.925 112.621 114.554 -0.013 0.000 2.830 34 T HA 0.223 4.572 4.350 -0.001 0.000 0.322 34 T C -0.354 174.279 174.700 -0.111 0.000 1.501 34 T CA -0.613 61.460 62.100 -0.045 0.000 1.036 34 T CB 1.732 70.612 68.868 0.020 0.000 1.379 34 T HN -0.052 nan 8.240 nan 0.000 0.493 35 K N 0.972 121.219 120.400 -0.255 0.000 2.393 35 K HA 0.228 4.548 4.320 -0.001 0.000 0.193 35 K C 0.897 177.426 176.600 -0.118 0.000 1.026 35 K CA -0.038 55.938 56.287 -0.518 0.000 1.064 35 K CB 0.340 32.400 32.500 -0.733 0.000 0.833 35 K HN 0.482 nan 8.250 nan 0.000 0.521 36 S N 1.594 117.287 115.700 -0.011 0.000 2.560 36 S HA 0.081 4.551 4.470 -0.001 0.000 0.284 36 S C -1.851 172.856 174.600 0.179 0.000 1.327 36 S CA -1.278 56.964 58.200 0.071 0.000 1.055 36 S CB 0.647 63.882 63.200 0.058 0.000 0.868 36 S HN -0.047 nan 8.310 nan 0.000 0.506 37 P HA 0.112 nan 4.420 nan 0.000 0.245 37 P C -0.127 177.341 177.300 0.280 0.000 1.212 37 P CA 0.244 63.452 63.100 0.179 0.000 0.774 37 P CB 0.036 31.798 31.700 0.103 0.000 0.999 38 S N 0.273 116.117 115.700 0.239 0.000 2.429 38 S HA 0.234 4.704 4.470 -0.001 0.000 0.302 38 S C 0.936 175.541 174.600 0.008 0.000 1.115 38 S CA -0.701 57.583 58.200 0.141 0.000 1.095 38 S CB 0.348 63.584 63.200 0.059 0.000 0.987 38 S HN -0.148 nan 8.310 nan 0.000 0.474 39 L N 5.887 127.027 121.223 -0.139 0.000 2.131 39 L HA 0.002 4.341 4.340 -0.001 0.000 0.210 39 L C 1.822 178.519 176.870 -0.288 0.000 1.092 39 L CA 1.826 56.370 54.840 -0.493 0.000 0.759 39 L CB -0.753 41.111 42.059 -0.326 0.000 0.903 39 L HN 0.688 nan 8.230 nan 0.000 0.435 40 N N 0.090 118.709 118.700 -0.136 0.000 2.171 40 N HA -0.096 4.643 4.740 -0.001 0.000 0.184 40 N C 1.868 177.331 175.510 -0.079 0.000 1.021 40 N CA 1.449 54.445 53.050 -0.090 0.000 0.854 40 N CB -0.399 38.060 38.487 -0.046 0.000 0.994 40 N HN 0.477 nan 8.380 nan 0.000 0.426 41 A N 1.225 124.010 122.820 -0.058 0.000 1.948 41 A HA -0.071 4.248 4.320 -0.001 0.000 0.220 41 A C 2.368 179.922 177.584 -0.051 0.000 1.177 41 A CA 2.045 54.061 52.037 -0.034 0.000 0.636 41 A CB -0.699 18.301 19.000 0.001 0.000 0.815 41 A HN 0.346 nan 8.150 nan 0.000 0.449 42 A N -0.485 122.265 122.820 -0.117 0.000 1.897 42 A HA -0.096 4.223 4.320 -0.001 0.000 0.215 42 A C 2.103 179.625 177.584 -0.105 0.000 1.181 42 A CA 1.731 53.688 52.037 -0.133 0.000 0.620 42 A CB -0.361 18.413 19.000 -0.376 0.000 0.821 42 A HN 0.523 nan 8.150 nan 0.000 0.443 43 K N -0.205 120.118 120.400 -0.129 0.000 2.097 43 K HA -0.099 4.220 4.320 -0.001 0.000 0.205 43 K C 2.433 179.007 176.600 -0.044 0.000 1.050 43 K CA 1.356 57.594 56.287 -0.080 0.000 0.938 43 K CB -0.173 32.279 32.500 -0.081 0.000 0.718 43 K HN 0.489 nan 8.250 nan 0.000 0.442 44 S N 0.946 116.621 115.700 -0.041 0.000 2.368 44 S HA -0.152 4.317 4.470 -0.001 0.000 0.224 44 S C 1.816 176.409 174.600 -0.011 0.000 1.029 44 S CA 1.134 59.320 58.200 -0.023 0.000 0.988 44 S CB -0.100 63.088 63.200 -0.020 0.000 0.838 44 S HN 0.174 nan 8.310 nan 0.000 0.462 45 E N 0.869 121.065 120.200 -0.007 0.000 2.106 45 E HA -0.070 4.279 4.350 -0.001 0.000 0.192 45 E C 2.059 178.674 176.600 0.026 0.000 0.984 45 E CA 0.817 57.225 56.400 0.014 0.000 0.806 45 E CB -0.638 29.077 29.700 0.024 0.000 0.750 45 E HN 0.500 nan 8.360 nan 0.000 0.458 46 L N 1.944 123.177 121.223 0.016 0.000 2.017 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 46 L C 1.549 178.420 176.870 0.001 0.000 1.073 46 L CA 1.956 56.805 54.840 0.016 0.000 0.745 46 L CB -0.567 41.497 42.059 0.008 0.000 0.894 46 L HN -0.075 nan 8.230 nan 0.000 0.432 47 D N -0.353 120.045 120.400 -0.004 0.000 2.117 47 D HA -0.239 4.400 4.640 -0.001 0.000 0.197 47 D C 2.122 178.420 176.300 -0.004 0.000 0.987 47 D CA 1.556 55.553 54.000 -0.006 0.000 0.829 47 D CB -0.112 40.684 40.800 -0.008 0.000 0.961 47 D HN 0.456 nan 8.370 nan 0.000 0.460 48 K N 0.807 121.206 120.400 -0.000 0.000 2.097 48 K HA -0.060 4.259 4.320 -0.001 0.000 0.206 48 K C 1.958 178.560 176.600 0.002 0.000 1.049 48 K CA 1.323 57.611 56.287 0.002 0.000 0.933 48 K CB -0.024 32.480 32.500 0.006 0.000 0.717 48 K HN 0.016 nan 8.250 nan 0.000 0.442 49 A N 1.046 123.868 122.820 0.003 0.000 1.930 49 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 49 A C 1.974 179.538 177.584 -0.033 0.000 1.175 49 A CA 1.096 53.125 52.037 -0.013 0.000 0.627 49 A CB -0.283 18.701 19.000 -0.027 0.000 0.815 49 A HN 0.322 nan 8.150 nan 0.000 0.443 50 I N -1.531 119.023 120.570 -0.027 0.000 2.703 50 I HA 0.113 4.282 4.170 -0.001 0.000 0.259 50 I C 1.735 177.844 176.117 -0.013 0.000 1.151 50 I CA 1.418 62.704 61.300 -0.023 0.000 1.470 50 I CB -1.458 36.531 38.000 -0.018 0.000 1.112 50 I HN 0.520 nan 8.210 nan 0.000 0.437 51 G N 2.860 111.655 108.800 -0.009 0.000 2.165 51 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.226 51 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.226 51 G C 0.315 175.212 174.900 -0.005 0.000 1.035 51 G CA 0.391 45.487 45.100 -0.005 0.000 0.744 51 G HN 0.634 nan 8.290 nan 0.000 0.501 52 R N -2.058 118.439 120.500 -0.005 0.000 2.741 52 R HA 0.414 4.753 4.340 -0.001 0.000 0.276 52 R C -1.462 174.835 176.300 -0.004 0.000 1.028 52 R CA -0.878 55.219 56.100 -0.004 0.000 0.865 52 R CB -0.018 30.280 30.300 -0.003 0.000 1.268 52 R HN 0.016 nan 8.270 nan 0.000 0.475 53 N N 0.740 119.438 118.700 -0.004 0.000 2.415 53 N HA 0.076 4.815 4.740 -0.001 0.000 0.250 53 N C 0.579 176.087 175.510 -0.004 0.000 1.127 53 N CA 0.365 53.412 53.050 -0.005 0.000 0.945 53 N CB 1.455 39.939 38.487 -0.005 0.000 1.196 53 N HN 0.652 nan 8.380 nan 0.000 0.499 54 T N -0.254 114.298 114.554 -0.004 0.000 3.010 54 T HA 0.039 4.388 4.350 -0.001 0.000 0.252 54 T C 0.871 175.570 174.700 -0.001 0.000 1.047 54 T CA 0.150 62.249 62.100 -0.001 0.000 1.140 54 T CB -0.099 68.769 68.868 0.000 0.000 0.885 54 T HN 0.497 nan 8.240 nan 0.000 0.464 55 N N 0.854 119.550 118.700 -0.007 0.000 2.780 55 N HA -0.123 4.616 4.740 -0.001 0.000 0.248 55 N C 0.848 176.355 175.510 -0.005 0.000 1.102 55 N CA 1.448 54.493 53.050 -0.008 0.000 0.697 55 N CB -1.639 36.846 38.487 -0.004 0.000 1.028 55 N HN 1.186 nan 8.380 nan 0.000 0.554 56 G N -2.270 106.526 108.800 -0.007 0.000 2.168 56 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.257 56 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.257 56 G C -0.066 174.848 174.900 0.023 0.000 0.997 56 G CA 0.579 45.678 45.100 -0.000 0.000 0.708 56 G HN 0.991 nan 8.290 nan 0.000 0.520 57 V N 1.324 121.250 119.914 0.021 0.000 2.709 57 V HA 0.798 4.917 4.120 -0.001 0.000 0.308 57 V C 0.451 176.560 176.094 0.025 0.000 1.062 57 V CA -0.454 61.863 62.300 0.029 0.000 0.901 57 V CB 1.976 33.813 31.823 0.023 0.000 1.003 57 V HN 0.715 nan 8.190 nan 0.000 0.425 58 I N 0.767 121.356 120.570 0.032 0.000 3.206 58 I HA 0.905 5.074 4.170 -0.001 0.000 0.313 58 I C 0.183 176.314 176.117 0.024 0.000 1.103 58 I CA -0.626 60.689 61.300 0.025 0.000 0.985 58 I CB 2.563 40.579 38.000 0.026 0.000 1.240 58 I HN 0.663 nan 8.210 nan 0.000 0.464 59 T N -1.033 113.532 114.554 0.019 0.000 2.897 59 T HA 0.333 4.682 4.350 -0.001 0.000 0.278 59 T C 0.728 175.441 174.700 0.021 0.000 0.981 59 T CA -0.454 61.656 62.100 0.017 0.000 0.973 59 T CB 1.846 70.721 68.868 0.012 0.000 1.092 59 T HN 0.894 nan 8.240 nan 0.000 0.543 60 K N 0.156 120.567 120.400 0.018 0.000 2.057 60 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 60 K C 1.590 178.207 176.600 0.029 0.000 1.049 60 K CA 1.816 58.115 56.287 0.021 0.000 0.931 60 K CB -0.453 32.055 32.500 0.013 0.000 0.714 60 K HN 0.665 nan 8.250 nan 0.000 0.440 61 D N 0.379 120.792 120.400 0.022 0.000 2.144 61 D HA -0.133 4.506 4.640 -0.001 0.000 0.199 61 D C 1.553 177.871 176.300 0.030 0.000 0.984 61 D CA 1.286 55.300 54.000 0.022 0.000 0.834 61 D CB 0.136 40.943 40.800 0.012 0.000 0.955 61 D HN 0.339 nan 8.370 nan 0.000 0.465 62 E N 0.052 120.266 120.200 0.024 0.000 2.106 62 E HA -0.107 4.242 4.350 -0.001 0.000 0.192 62 E C 2.101 178.721 176.600 0.034 0.000 0.984 62 E CA 0.851 57.263 56.400 0.020 0.000 0.806 62 E CB -0.068 29.638 29.700 0.010 0.000 0.750 62 E HN 0.233 nan 8.360 nan 0.000 0.458 63 A N 1.430 124.279 122.820 0.048 0.000 1.902 63 A HA -0.254 4.066 4.320 -0.001 0.000 0.217 63 A C 1.928 179.594 177.584 0.136 0.000 1.181 63 A CA 1.568 53.649 52.037 0.074 0.000 0.623 63 A CB -0.408 18.629 19.000 0.061 0.000 0.818 63 A HN 0.152 nan 8.150 nan 0.000 0.443 64 E N -0.760 119.521 120.200 0.134 0.000 2.150 64 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 64 E C 2.057 178.775 176.600 0.197 0.000 0.985 64 E CA 1.199 57.725 56.400 0.210 0.000 0.814 64 E CB -0.049 29.730 29.700 0.131 0.000 0.752 64 E HN 0.662 nan 8.360 nan 0.000 0.466 65 K N 0.779 121.247 120.400 0.114 0.000 2.062 65 K HA -0.094 4.225 4.320 -0.001 0.000 0.205 65 K C 2.041 178.705 176.600 0.106 0.000 1.051 65 K CA 0.706 57.042 56.287 0.082 0.000 0.941 65 K CB 0.042 32.564 32.500 0.037 0.000 0.719 65 K HN 0.077 nan 8.250 nan 0.000 0.440 66 L N 0.377 121.653 121.223 0.089 0.000 2.079 66 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 66 L C 2.447 179.486 176.870 0.282 0.000 1.081 66 L CA 0.931 55.807 54.840 0.060 0.000 0.752 66 L CB -0.523 41.465 42.059 -0.119 0.000 0.896 66 L HN 0.223 nan 8.230 nan 0.000 0.433 67 F N 1.479 121.532 119.950 0.172 0.000 2.102 67 F HA -0.204 4.323 4.527 -0.001 0.000 0.298 67 F C 2.487 178.485 175.800 0.330 0.000 1.105 67 F CA 1.422 59.595 58.000 0.288 0.000 1.239 67 F CB -0.610 38.543 39.000 0.256 0.000 0.991 67 F HN 0.120 nan 8.300 nan 0.000 0.474 68 N N 0.449 119.293 118.700 0.240 0.000 2.104 68 N HA -0.201 4.538 4.740 -0.001 0.000 0.190 68 N C 1.846 177.442 175.510 0.143 0.000 1.024 68 N CA 1.600 54.746 53.050 0.160 0.000 0.853 68 N CB -0.474 38.059 38.487 0.077 0.000 1.008 68 N HN 0.528 nan 8.380 nan 0.000 0.424 69 Q N 0.400 120.285 119.800 0.141 0.000 2.084 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 69 Q C 1.136 177.216 176.000 0.133 0.000 0.978 69 Q CA 1.059 56.930 55.803 0.113 0.000 0.844 69 Q CB 0.007 28.800 28.738 0.093 0.000 0.898 69 Q HN 0.319 nan 8.270 nan 0.000 0.426 70 D N -0.067 120.462 120.400 0.215 0.000 2.144 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 70 D C 1.969 178.400 176.300 0.217 0.000 0.978 70 D CA 0.827 54.956 54.000 0.215 0.000 0.833 70 D CB -0.068 40.909 40.800 0.295 0.000 0.961 70 D HN 0.048 nan 8.370 nan 0.000 0.470 71 V N 1.059 121.083 119.914 0.183 0.000 2.307 71 V HA -0.223 3.896 4.120 -0.001 0.000 0.245 71 V C 2.156 178.245 176.094 -0.007 0.000 1.045 71 V CA 1.781 64.083 62.300 0.003 0.000 1.024 71 V CB -0.458 31.087 31.823 -0.462 0.000 0.651 71 V HN 0.083 nan 8.190 nan 0.000 0.449 72 D N 0.452 120.868 120.400 0.026 0.000 2.104 72 D HA -0.181 4.458 4.640 -0.001 0.000 0.194 72 D C 2.106 178.412 176.300 0.010 0.000 0.994 72 D CA 1.725 55.740 54.000 0.025 0.000 0.830 72 D CB -0.170 40.660 40.800 0.049 0.000 0.959 72 D HN 0.368 nan 8.370 nan 0.000 0.452 73 A N 0.330 123.163 122.820 0.023 0.000 1.933 73 A HA 0.053 4.372 4.320 -0.001 0.000 0.218 73 A C 2.364 179.937 177.584 -0.017 0.000 1.175 73 A CA 2.198 54.236 52.037 0.002 0.000 0.628 73 A CB -1.003 18.000 19.000 0.005 0.000 0.814 73 A HN 0.326 nan 8.150 nan 0.000 0.444 74 A N -0.418 122.403 122.820 0.002 0.000 1.858 74 A HA -0.030 4.289 4.320 -0.001 0.000 0.216 74 A C 2.233 179.781 177.584 -0.059 0.000 1.190 74 A CA 1.863 53.897 52.037 -0.005 0.000 0.617 74 A CB -1.090 17.959 19.000 0.081 0.000 0.827 74 A HN 0.413 nan 8.150 nan 0.000 0.443 75 V N 0.036 119.908 119.914 -0.071 0.000 2.287 75 V HA -0.317 3.803 4.120 -0.001 0.000 0.248 75 V C 2.658 178.653 176.094 -0.166 0.000 1.053 75 V CA 2.424 64.634 62.300 -0.150 0.000 1.027 75 V CB -0.866 30.899 31.823 -0.097 0.000 0.646 75 V HN 0.526 nan 8.190 nan 0.000 0.447 76 R N -0.060 120.385 120.500 -0.092 0.000 2.096 76 R HA -0.116 4.223 4.340 -0.001 0.000 0.235 76 R C 2.463 178.714 176.300 -0.083 0.000 1.127 76 R CA 1.444 57.498 56.100 -0.077 0.000 0.968 76 R CB -0.789 29.486 30.300 -0.040 0.000 0.861 76 R HN 0.619 nan 8.270 nan 0.000 0.440 77 G N 0.940 109.694 108.800 -0.077 0.000 2.402 77 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.216 77 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.216 77 G C 1.432 176.277 174.900 -0.091 0.000 1.162 77 G CA 0.482 45.540 45.100 -0.069 0.000 0.777 77 G HN 0.161 nan 8.290 nan 0.000 0.539 78 I N 0.513 120.999 120.570 -0.140 0.000 2.163 78 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 78 I C 2.575 178.585 176.117 -0.179 0.000 1.085 78 I CA 0.884 62.074 61.300 -0.183 0.000 1.347 78 I CB -0.141 37.649 38.000 -0.349 0.000 1.044 78 I HN 0.122 nan 8.210 nan 0.000 0.408 79 L N -0.110 120.989 121.223 -0.207 0.000 2.275 79 L HA -0.125 4.214 4.340 -0.001 0.000 0.215 79 L C 2.192 179.021 176.870 -0.067 0.000 1.119 79 L CA 1.037 55.796 54.840 -0.136 0.000 0.790 79 L CB -0.486 41.501 42.059 -0.121 0.000 0.919 79 L HN 0.171 nan 8.230 nan 0.000 0.443 80 R N -0.738 119.725 120.500 -0.061 0.000 2.334 80 R HA 0.092 4.431 4.340 -0.001 0.000 0.216 80 R C 0.539 176.822 176.300 -0.028 0.000 0.905 80 R CA -0.171 55.908 56.100 -0.036 0.000 1.064 80 R CB 0.018 30.299 30.300 -0.032 0.000 1.046 80 R HN 0.175 nan 8.270 nan 0.000 0.508 81 N N 0.910 119.590 118.700 -0.034 0.000 2.419 81 N HA 0.109 4.849 4.740 -0.001 0.000 0.264 81 N C 0.494 176.000 175.510 -0.007 0.000 1.031 81 N CA 0.041 53.079 53.050 -0.020 0.000 0.951 81 N CB 1.696 40.169 38.487 -0.023 0.000 1.101 81 N HN 0.048 nan 8.380 nan 0.000 0.488 82 A N 4.378 127.198 122.820 -0.001 0.000 2.024 82 A HA -0.141 4.178 4.320 -0.001 0.000 0.220 82 A C 1.841 179.432 177.584 0.013 0.000 1.164 82 A CA 1.471 53.512 52.037 0.006 0.000 0.643 82 A CB -0.009 18.994 19.000 0.005 0.000 0.806 82 A HN 0.718 nan 8.150 nan 0.000 0.451 83 K N -0.722 119.685 120.400 0.013 0.000 2.262 83 K HA 0.267 4.586 4.320 -0.001 0.000 0.200 83 K C 1.569 178.186 176.600 0.029 0.000 1.049 83 K CA 0.542 56.841 56.287 0.020 0.000 0.979 83 K CB -0.057 32.455 32.500 0.021 0.000 0.773 83 K HN 0.473 nan 8.250 nan 0.000 0.474 84 L N 0.112 121.350 121.223 0.025 0.000 2.221 84 L HA 0.081 4.420 4.340 -0.001 0.000 0.202 84 L C 2.300 179.210 176.870 0.067 0.000 1.074 84 L CA 0.549 55.412 54.840 0.039 0.000 0.795 84 L CB -0.256 41.809 42.059 0.010 0.000 0.960 84 L HN 0.035 nan 8.230 nan 0.000 0.458 85 K N 0.764 121.188 120.400 0.040 0.000 2.059 85 K HA -0.194 4.126 4.320 -0.001 0.000 0.212 85 K C -0.555 176.116 176.600 0.119 0.000 1.050 85 K CA 1.953 58.280 56.287 0.066 0.000 0.927 85 K CB -0.798 31.721 32.500 0.031 0.000 0.714 85 K HN 0.172 nan 8.250 nan 0.000 0.447 86 P HA -0.142 nan 4.420 nan 0.000 0.215 86 P C 0.948 178.304 177.300 0.092 0.000 1.153 86 P CA 1.868 65.013 63.100 0.075 0.000 0.853 86 P CB -0.095 31.632 31.700 0.045 0.000 0.788 87 A N -0.919 121.962 122.820 0.102 0.000 1.858 87 A HA -0.233 4.086 4.320 -0.001 0.000 0.216 87 A C 2.379 180.053 177.584 0.151 0.000 1.190 87 A CA 1.579 53.681 52.037 0.108 0.000 0.617 87 A CB -1.978 17.081 19.000 0.099 0.000 0.827 87 A HN 0.124 nan 8.150 nan 0.000 0.443 88 Y N 1.157 121.490 120.300 0.056 0.000 2.114 88 Y HA -0.276 4.272 4.550 -0.003 0.000 0.282 88 Y C 1.938 177.871 175.900 0.055 0.000 1.165 88 Y CA 2.275 60.411 58.100 0.060 0.000 1.148 88 Y CB -0.240 38.245 38.460 0.041 0.000 0.972 88 Y HN 0.363 nan 8.280 nan 0.000 0.504 89 D N -0.901 119.611 120.400 0.185 0.000 2.178 89 D HA -0.164 4.475 4.640 -0.001 0.000 0.201 89 D C 2.383 178.695 176.300 0.020 0.000 0.980 89 D CA 1.608 55.663 54.000 0.092 0.000 0.842 89 D CB -0.445 40.421 40.800 0.110 0.000 0.948 89 D HN 0.490 nan 8.370 nan 0.000 0.472 90 S N -0.699 115.024 115.700 0.038 0.000 2.489 90 S HA 0.016 4.486 4.470 -0.001 0.000 0.228 90 S C 1.001 175.630 174.600 0.048 0.000 0.995 90 S CA -0.093 58.130 58.200 0.039 0.000 0.934 90 S CB -0.108 63.121 63.200 0.048 0.000 0.771 90 S HN 0.079 nan 8.310 nan 0.000 0.522 91 L N 2.758 123.985 121.223 0.008 0.000 2.416 91 L HA 0.390 4.729 4.340 -0.001 0.000 0.262 91 L C 0.539 177.370 176.870 -0.064 0.000 1.093 91 L CA -0.998 53.855 54.840 0.021 0.000 0.801 91 L CB 0.519 42.581 42.059 0.006 0.000 1.191 91 L HN 0.351 nan 8.230 nan 0.000 0.459 92 D N 0.838 121.205 120.400 -0.056 0.000 2.398 92 D HA 0.076 4.715 4.640 -0.001 0.000 0.247 92 D C 0.761 176.965 176.300 -0.159 0.000 1.227 92 D CA -0.116 53.825 54.000 -0.098 0.000 0.980 92 D CB 1.269 42.005 40.800 -0.108 0.000 1.106 92 D HN 0.569 nan 8.370 nan 0.000 0.493 93 A N 0.610 123.350 122.820 -0.132 0.000 1.940 93 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 93 A C 2.359 179.841 177.584 -0.169 0.000 1.176 93 A CA 1.536 53.501 52.037 -0.120 0.000 0.631 93 A CB -0.865 18.111 19.000 -0.038 0.000 0.814 93 A HN 0.435 nan 8.150 nan 0.000 0.446 94 V N -0.132 119.613 119.914 -0.282 0.000 2.307 94 V HA -0.240 3.880 4.120 -0.001 0.000 0.245 94 V C 2.586 178.365 176.094 -0.524 0.000 1.045 94 V CA 2.159 64.126 62.300 -0.556 0.000 1.024 94 V CB -0.813 30.527 31.823 -0.805 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.235 120.029 120.500 -0.393 0.000 2.115 95 R HA -0.074 4.266 4.340 -0.001 0.000 0.230 95 R C 2.517 178.692 176.300 -0.208 0.000 1.111 95 R CA 1.068 56.979 56.100 -0.314 0.000 0.976 95 R CB -0.327 29.885 30.300 -0.146 0.000 0.870 95 R HN 0.478 nan 8.270 nan 0.000 0.445 96 R N 0.443 120.824 120.500 -0.198 0.000 2.105 96 R HA -0.119 4.220 4.340 -0.001 0.000 0.239 96 R C 2.324 178.602 176.300 -0.036 0.000 1.135 96 R CA 1.466 57.459 56.100 -0.178 0.000 0.967 96 R CB -0.390 29.660 30.300 -0.417 0.000 0.861 96 R HN 0.210 nan 8.270 nan 0.000 0.442 97 A N 1.223 123.978 122.820 -0.109 0.000 1.933 97 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 97 A C 2.374 179.872 177.584 -0.142 0.000 1.175 97 A CA 1.679 53.681 52.037 -0.057 0.000 0.628 97 A CB -0.580 18.456 19.000 0.059 0.000 0.814 97 A HN 0.406 nan 8.150 nan 0.000 0.444 98 A N -0.658 121.952 122.820 -0.351 0.000 1.933 98 A HA -0.027 4.293 4.320 -0.001 0.000 0.218 98 A C 2.119 179.518 177.584 -0.308 0.000 1.175 98 A CA 1.714 53.419 52.037 -0.554 0.000 0.628 98 A CB -0.537 17.596 19.000 -1.445 0.000 0.814 98 A HN 0.648 nan 8.150 nan 0.000 0.444 99 L N -0.130 121.052 121.223 -0.069 0.000 2.109 99 L HA -0.022 4.317 4.340 -0.001 0.000 0.207 99 L C 2.170 179.105 176.870 0.108 0.000 1.086 99 L CA 1.478 56.442 54.840 0.206 0.000 0.760 99 L CB -0.370 41.894 42.059 0.342 0.000 0.910 99 L HN 0.428 nan 8.230 nan 0.000 0.437 100 I N -0.276 120.353 120.570 0.098 0.000 2.226 100 I HA -0.305 3.865 4.170 -0.001 0.000 0.245 100 I C 2.358 178.516 176.117 0.068 0.000 1.100 100 I CA 1.330 62.673 61.300 0.072 0.000 1.374 100 I CB -0.623 37.406 38.000 0.048 0.000 1.057 100 I HN 0.437 nan 8.210 nan 0.000 0.413 101 N N 1.436 120.152 118.700 0.026 0.000 2.069 101 N HA -0.214 4.525 4.740 -0.001 0.000 0.191 101 N C 1.946 177.523 175.510 0.113 0.000 1.031 101 N CA 1.849 54.932 53.050 0.055 0.000 0.852 101 N CB -0.120 38.386 38.487 0.032 0.000 1.018 101 N HN 0.292 nan 8.380 nan 0.000 0.423 102 M N -0.140 119.475 119.600 0.025 0.000 2.117 102 M HA -0.120 4.359 4.480 -0.001 0.000 0.262 102 M C 2.168 178.422 176.300 -0.076 0.000 1.065 102 M CA 0.988 56.216 55.300 -0.120 0.000 1.114 102 M CB -0.044 32.361 32.600 -0.324 0.000 1.361 102 M HN -0.046 nan 8.290 nan 0.000 0.408 103 V N -0.308 119.600 119.914 -0.009 0.000 2.427 103 V HA -0.263 3.857 4.120 -0.001 0.000 0.248 103 V C 2.064 178.197 176.094 0.066 0.000 1.051 103 V CA 1.722 64.024 62.300 0.003 0.000 1.048 103 V CB -0.753 31.070 31.823 0.001 0.000 0.666 103 V HN 0.380 nan 8.190 nan 0.000 0.456 104 F N 0.667 120.607 119.950 -0.016 0.000 2.134 104 F HA -0.229 4.297 4.527 -0.002 0.000 0.299 104 F C 2.567 178.389 175.800 0.038 0.000 1.097 104 F CA 2.354 60.367 58.000 0.022 0.000 1.264 104 F CB -0.114 38.918 39.000 0.054 0.000 1.001 104 F HN 0.146 nan 8.300 nan 0.000 0.479 105 Q N 0.163 120.138 119.800 0.292 0.000 2.062 105 Q HA -0.150 4.190 4.340 -0.001 0.000 0.196 105 Q C 1.841 177.893 176.000 0.088 0.000 0.967 105 Q CA 1.877 57.812 55.803 0.221 0.000 0.832 105 Q CB -0.068 28.837 28.738 0.278 0.000 0.899 105 Q HN 0.599 nan 8.270 nan 0.000 0.442 106 M N -1.963 117.649 119.600 0.020 0.000 2.313 106 M HA 0.434 4.913 4.480 -0.001 0.000 0.273 106 M C 0.501 176.791 176.300 -0.016 0.000 1.049 106 M CA 0.321 55.624 55.300 0.004 0.000 1.004 106 M CB 1.253 33.842 32.600 -0.017 0.000 1.461 106 M HN 0.113 nan 8.290 nan 0.000 0.514 107 G N 2.446 111.222 108.800 -0.040 0.000 2.755 107 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.686 107 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.686 107 G C 0.073 174.951 174.900 -0.036 0.000 1.427 107 G CA 0.128 45.199 45.100 -0.047 0.000 0.873 107 G HN 0.671 nan 8.290 nan 0.000 0.580 108 E N -0.374 119.805 120.200 -0.036 0.000 2.160 108 E HA -0.173 4.176 4.350 -0.001 0.000 0.195 108 E C 2.251 178.846 176.600 -0.008 0.000 0.991 108 E CA 2.176 58.560 56.400 -0.027 0.000 0.810 108 E CB -0.256 29.424 29.700 -0.033 0.000 0.742 108 E HN 0.630 nan 8.360 nan 0.000 0.466 109 T N -0.043 114.509 114.554 -0.003 0.000 2.770 109 T HA -0.041 4.308 4.350 -0.001 0.000 0.263 109 T C 1.787 176.513 174.700 0.043 0.000 1.039 109 T CA 1.053 63.162 62.100 0.014 0.000 1.142 109 T CB -0.645 68.227 68.868 0.007 0.000 0.868 109 T HN 0.412 nan 8.240 nan 0.000 0.435 110 G N 1.611 110.439 108.800 0.046 0.000 2.514 110 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.217 110 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.217 110 G C 1.702 176.699 174.900 0.162 0.000 1.198 110 G CA 1.176 46.335 45.100 0.100 0.000 0.780 110 G HN 0.435 nan 8.290 nan 0.000 0.565 111 V N 1.725 121.657 119.914 0.030 0.000 2.343 111 V HA -0.118 4.001 4.120 -0.001 0.000 0.247 111 V C 3.327 179.488 176.094 0.111 0.000 1.051 111 V CA 1.884 64.168 62.300 -0.028 0.000 1.036 111 V CB -1.026 30.709 31.823 -0.147 0.000 0.654 111 V HN 0.488 nan 8.190 nan 0.000 0.451 112 A N 0.736 123.601 122.820 0.075 0.000 2.076 112 A HA -0.112 4.207 4.320 -0.001 0.000 0.220 112 A C 2.278 179.922 177.584 0.100 0.000 1.160 112 A CA 1.754 53.833 52.037 0.070 0.000 0.653 112 A CB -0.964 18.058 19.000 0.036 0.000 0.801 112 A HN 0.575 nan 8.150 nan 0.000 0.455 113 G N -2.034 106.854 108.800 0.145 0.000 2.650 113 G HA2 0.081 4.040 3.960 -0.001 0.000 0.214 113 G HA3 0.081 4.040 3.960 -0.001 0.000 0.214 113 G C 0.475 175.402 174.900 0.046 0.000 1.136 113 G CA 0.046 45.196 45.100 0.084 0.000 0.789 113 G HN 0.395 nan 8.290 nan 0.000 0.536 114 F N 2.256 122.188 119.950 -0.031 0.000 2.859 114 F HA 0.213 4.738 4.527 -0.002 0.000 0.315 114 F C 2.074 177.854 175.800 -0.034 0.000 1.207 114 F CA -0.281 57.699 58.000 -0.033 0.000 1.370 114 F CB -0.554 38.410 39.000 -0.060 0.000 1.314 114 F HN -0.065 nan 8.300 nan 0.000 0.555 115 T N -0.388 114.207 114.554 0.068 0.000 2.592 115 T HA -0.281 4.068 4.350 -0.001 0.000 0.267 115 T C 2.044 176.758 174.700 0.023 0.000 1.060 115 T CA 1.973 64.093 62.100 0.035 0.000 1.167 115 T CB -0.112 68.759 68.868 0.004 0.000 0.863 115 T HN 0.346 nan 8.240 nan 0.000 0.431 116 N N 1.089 119.793 118.700 0.007 0.000 2.120 116 N HA -0.049 4.690 4.740 -0.001 0.000 0.188 116 N C 2.215 177.731 175.510 0.011 0.000 1.024 116 N CA 1.355 54.404 53.050 -0.001 0.000 0.852 116 N CB -0.604 37.873 38.487 -0.016 0.000 1.003 116 N HN 0.361 nan 8.380 nan 0.000 0.424 117 S N 1.554 117.285 115.700 0.051 0.000 2.382 117 S HA 0.004 4.473 4.470 -0.001 0.000 0.228 117 S C 2.206 176.792 174.600 -0.024 0.000 1.027 117 S CA 0.609 58.831 58.200 0.036 0.000 0.991 117 S CB -0.367 62.904 63.200 0.119 0.000 0.823 117 S HN 0.239 nan 8.310 nan 0.000 0.469 118 L N 1.268 122.494 121.223 0.005 0.000 2.042 118 L HA -0.121 4.218 4.340 -0.001 0.000 0.210 118 L C 2.827 179.682 176.870 -0.025 0.000 1.076 118 L CA 1.427 56.257 54.840 -0.016 0.000 0.749 118 L CB -0.480 41.592 42.059 0.020 0.000 0.893 118 L HN 0.292 nan 8.230 nan 0.000 0.432 119 R N 0.373 120.860 120.500 -0.021 0.000 2.075 119 R HA -0.149 4.190 4.340 -0.001 0.000 0.232 119 R C 2.265 178.526 176.300 -0.064 0.000 1.126 119 R CA 1.438 57.517 56.100 -0.034 0.000 0.963 119 R CB -0.155 30.128 30.300 -0.028 0.000 0.858 119 R HN 0.277 nan 8.270 nan 0.000 0.435 120 M N 0.510 120.069 119.600 -0.069 0.000 2.175 120 M HA -0.109 4.370 4.480 -0.001 0.000 0.264 120 M C 2.146 178.355 176.300 -0.152 0.000 1.063 120 M CA 1.362 56.599 55.300 -0.105 0.000 1.119 120 M CB -0.027 32.527 32.600 -0.078 0.000 1.377 120 M HN 0.172 nan 8.290 nan 0.000 0.415 121 L N -0.428 120.732 121.223 -0.105 0.000 2.056 121 L HA -0.230 4.109 4.340 -0.001 0.000 0.207 121 L C 2.464 179.274 176.870 -0.101 0.000 1.078 121 L CA 1.375 56.177 54.840 -0.063 0.000 0.749 121 L CB -0.659 41.381 42.059 -0.031 0.000 0.901 121 L HN 0.343 nan 8.230 nan 0.000 0.433 122 Q N -0.333 119.426 119.800 -0.068 0.000 2.181 122 Q HA -0.252 4.087 4.340 -0.001 0.000 0.205 122 Q C 2.016 177.938 176.000 -0.130 0.000 0.980 122 Q CA 1.313 57.081 55.803 -0.057 0.000 0.862 122 Q CB -0.098 28.621 28.738 -0.030 0.000 0.905 122 Q HN 0.587 nan 8.270 nan 0.000 0.429 123 Q N 0.185 119.874 119.800 -0.186 0.000 2.451 123 Q HA 0.003 4.343 4.340 -0.001 0.000 0.206 123 Q C -0.319 175.454 176.000 -0.378 0.000 0.947 123 Q CA 0.151 55.823 55.803 -0.218 0.000 0.937 123 Q CB 0.388 29.020 28.738 -0.176 0.000 1.025 123 Q HN 0.166 nan 8.270 nan 0.000 0.511 124 K N 0.234 120.250 120.400 -0.641 0.000 3.167 124 K HA -0.186 4.133 4.320 -0.001 0.000 0.272 124 K C -0.771 175.069 176.600 -1.268 0.000 1.137 124 K CA 0.515 55.998 56.287 -1.340 0.000 0.800 124 K CB -1.443 30.561 32.500 -0.827 0.000 1.253 124 K HN 0.260 nan 8.250 nan 0.000 0.497 125 R N 0.367 120.406 120.500 -0.768 0.000 3.171 125 R HA 0.116 4.455 4.340 -0.001 0.000 0.241 125 R C 0.780 176.932 176.300 -0.247 0.000 1.421 125 R CA -0.371 55.471 56.100 -0.429 0.000 1.444 125 R CB -0.170 29.993 30.300 -0.228 0.000 1.247 125 R HN 0.275 nan 8.270 nan 0.000 0.636 126 W N 0.914 122.213 121.300 -0.002 0.000 2.317 126 W HA -0.213 4.447 4.660 0.000 0.000 0.318 126 W C 1.171 177.700 176.519 0.016 0.000 1.227 126 W CA 0.543 57.896 57.345 0.012 0.000 1.269 126 W CB -0.079 29.398 29.460 0.028 0.000 1.155 126 W HN 0.382 nan 8.180 nan 0.000 0.484 127 D N 0.164 120.691 120.400 0.211 0.000 2.144 127 D HA -0.145 4.494 4.640 -0.001 0.000 0.200 127 D C 1.763 178.110 176.300 0.078 0.000 0.978 127 D CA 1.545 55.622 54.000 0.127 0.000 0.833 127 D CB -0.562 40.293 40.800 0.091 0.000 0.961 127 D HN 0.300 nan 8.370 nan 0.000 0.470 128 E N 0.538 120.762 120.200 0.041 0.000 2.106 128 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 128 E C 2.089 178.703 176.600 0.023 0.000 0.984 128 E CA 0.979 57.387 56.400 0.013 0.000 0.806 128 E CB -0.075 29.613 29.700 -0.020 0.000 0.750 128 E HN 0.215 nan 8.360 nan 0.000 0.458 129 A N 1.467 124.309 122.820 0.037 0.000 1.933 129 A HA -0.091 4.229 4.320 -0.001 0.000 0.218 129 A C 2.383 180.010 177.584 0.071 0.000 1.175 129 A CA 1.569 53.627 52.037 0.035 0.000 0.628 129 A CB -0.624 18.389 19.000 0.022 0.000 0.814 129 A HN 0.288 nan 8.150 nan 0.000 0.444 130 A N -0.552 122.335 122.820 0.111 0.000 1.902 130 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 130 A C 2.228 179.850 177.584 0.064 0.000 1.181 130 A CA 1.760 53.872 52.037 0.125 0.000 0.623 130 A CB -0.892 18.191 19.000 0.138 0.000 0.818 130 A HN 0.366 nan 8.150 nan 0.000 0.443 131 V N 1.081 121.015 119.914 0.033 0.000 2.295 131 V HA -0.265 3.854 4.120 -0.001 0.000 0.246 131 V C 2.509 178.596 176.094 -0.012 0.000 1.049 131 V CA 2.153 64.446 62.300 -0.012 0.000 1.024 131 V CB -0.904 30.915 31.823 -0.007 0.000 0.648 131 V HN 0.741 nan 8.190 nan 0.000 0.447 132 N N 0.136 118.849 118.700 0.023 0.000 2.166 132 N HA -0.128 4.611 4.740 -0.001 0.000 0.186 132 N C 1.879 177.454 175.510 0.108 0.000 1.019 132 N CA 1.352 54.426 53.050 0.039 0.000 0.856 132 N CB -0.058 38.451 38.487 0.036 0.000 0.993 132 N HN 0.429 nan 8.380 nan 0.000 0.426 133 L N 0.812 122.138 121.223 0.171 0.000 2.131 133 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 133 L C 2.536 179.607 176.870 0.335 0.000 1.092 133 L CA 1.116 56.179 54.840 0.372 0.000 0.759 133 L CB -0.397 41.912 42.059 0.416 0.000 0.903 133 L HN 0.157 nan 8.230 nan 0.000 0.435 134 A N -0.321 122.509 122.820 0.017 0.000 2.067 134 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 134 A C 1.250 178.683 177.584 -0.252 0.000 1.158 134 A CA 0.893 52.675 52.037 -0.425 0.000 0.661 134 A CB -0.284 18.225 19.000 -0.820 0.000 0.801 134 A HN 0.290 nan 8.150 nan 0.000 0.452 135 K N 1.740 122.114 120.400 -0.043 0.000 2.222 135 K HA 0.284 4.603 4.320 -0.001 0.000 0.243 135 K C -0.691 175.952 176.600 0.071 0.000 1.160 135 K CA 0.236 56.524 56.287 0.001 0.000 1.090 135 K CB -0.067 32.423 32.500 -0.016 0.000 1.694 135 K HN 0.478 nan 8.250 nan 0.000 0.361 136 S N -0.751 115.052 115.700 0.172 0.000 2.565 136 S HA 0.273 4.742 4.470 -0.001 0.000 0.269 136 S C 0.535 175.302 174.600 0.278 0.000 1.153 136 S CA -1.158 57.176 58.200 0.223 0.000 0.835 136 S CB 2.035 65.514 63.200 0.466 0.000 1.122 136 S HN 0.524 nan 8.310 nan 0.000 0.462 137 R N -0.088 120.551 120.500 0.231 0.000 2.091 137 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 137 R C 1.886 178.372 176.300 0.310 0.000 1.136 137 R CA 2.212 58.442 56.100 0.218 0.000 0.959 137 R CB -0.506 29.901 30.300 0.179 0.000 0.856 137 R HN 0.796 nan 8.270 nan 0.000 0.437 138 W N 0.613 122.052 121.300 0.231 0.000 2.302 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.320 138 W C 1.901 178.556 176.519 0.227 0.000 1.241 138 W CA 2.109 59.602 57.345 0.248 0.000 1.264 138 W CB -0.977 28.699 29.460 0.360 0.000 1.154 138 W HN 0.241 nan 8.180 nan 0.000 0.483 139 Y N 1.324 121.652 120.300 0.046 0.000 2.242 139 Y HA -0.168 4.381 4.550 -0.001 0.000 0.291 139 Y C 2.133 177.955 175.900 -0.130 0.000 1.137 139 Y CA 2.612 60.566 58.100 -0.243 0.000 1.181 139 Y CB -0.859 37.548 38.460 -0.089 0.000 0.989 139 Y HN 0.025 nan 8.280 nan 0.000 0.527 140 N N -0.609 118.155 118.700 0.107 0.000 2.270 140 N HA -0.163 4.576 4.740 -0.001 0.000 0.181 140 N C 1.666 177.137 175.510 -0.065 0.000 1.016 140 N CA 1.294 54.354 53.050 0.017 0.000 0.870 140 N CB -0.040 38.509 38.487 0.104 0.000 0.979 140 N HN 0.356 nan 8.380 nan 0.000 0.431 141 Q N -0.343 119.441 119.800 -0.026 0.000 2.096 141 Q HA 0.035 4.374 4.340 -0.001 0.000 0.197 141 Q C 0.500 176.449 176.000 -0.084 0.000 0.964 141 Q CA 1.135 56.922 55.803 -0.026 0.000 0.838 141 Q CB -0.125 28.639 28.738 0.043 0.000 0.906 141 Q HN 0.419 nan 8.270 nan 0.000 0.444 142 T N -1.436 113.027 114.554 -0.152 0.000 3.401 142 T HA 0.306 4.655 4.350 -0.001 0.000 0.341 142 T C -2.349 172.121 174.700 -0.383 0.000 1.674 142 T CA -1.636 60.348 62.100 -0.193 0.000 1.600 142 T CB 1.376 70.193 68.868 -0.085 0.000 0.974 142 T HN -0.103 nan 8.240 nan 0.000 0.672 143 P HA -0.060 nan 4.420 nan 0.000 0.217 143 P C 1.275 178.297 177.300 -0.463 0.000 1.150 143 P CA 0.966 63.665 63.100 -0.669 0.000 0.832 143 P CB 0.236 31.567 31.700 -0.615 0.000 0.787 144 N N -0.159 118.370 118.700 -0.285 0.000 2.142 144 N HA -0.124 4.616 4.740 -0.001 0.000 0.186 144 N C 2.013 177.416 175.510 -0.179 0.000 1.023 144 N CA 0.922 53.851 53.050 -0.201 0.000 0.852 144 N CB -0.598 37.805 38.487 -0.139 0.000 0.998 144 N HN 0.197 nan 8.380 nan 0.000 0.424 145 R N 0.944 121.350 120.500 -0.156 0.000 2.073 145 R HA 0.054 4.393 4.340 -0.001 0.000 0.229 145 R C 2.028 178.266 176.300 -0.104 0.000 1.120 145 R CA 1.219 57.277 56.100 -0.070 0.000 0.967 145 R CB -0.198 30.116 30.300 0.024 0.000 0.862 145 R HN 0.106 nan 8.270 nan 0.000 0.436 146 A N 1.667 124.266 122.820 -0.369 0.000 1.908 146 A HA -0.197 4.123 4.320 -0.001 0.000 0.218 146 A C 1.991 179.432 177.584 -0.238 0.000 1.181 146 A CA 1.794 53.407 52.037 -0.707 0.000 0.627 146 A CB -0.412 17.842 19.000 -1.243 0.000 0.818 146 A HN 0.400 nan 8.150 nan 0.000 0.445 147 K N -0.677 119.626 120.400 -0.162 0.000 2.103 147 K HA -0.151 4.168 4.320 -0.001 0.000 0.207 147 K C 2.277 178.874 176.600 -0.005 0.000 1.048 147 K CA 1.498 57.780 56.287 -0.008 0.000 0.930 147 K CB -0.198 32.284 32.500 -0.030 0.000 0.716 147 K HN 0.431 nan 8.250 nan 0.000 0.444 148 R N 0.422 120.884 120.500 -0.064 0.000 2.075 148 R HA -0.073 4.267 4.340 -0.001 0.000 0.232 148 R C 2.341 178.690 176.300 0.081 0.000 1.126 148 R CA 1.119 57.152 56.100 -0.111 0.000 0.963 148 R CB -0.376 29.695 30.300 -0.381 0.000 0.858 148 R HN 0.005 nan 8.270 nan 0.000 0.435 149 V N 1.453 121.481 119.914 0.190 0.000 2.358 149 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 149 V C 2.276 178.508 176.094 0.229 0.000 1.047 149 V CA 1.645 64.093 62.300 0.247 0.000 1.035 149 V CB -0.375 31.721 31.823 0.456 0.000 0.658 149 V HN 0.261 nan 8.190 nan 0.000 0.452 150 I N 0.056 120.828 120.570 0.336 0.000 2.163 150 I HA -0.265 3.904 4.170 -0.001 0.000 0.243 150 I C 2.551 178.809 176.117 0.236 0.000 1.085 150 I CA 1.946 63.471 61.300 0.374 0.000 1.347 150 I CB -0.610 37.566 38.000 0.293 0.000 1.044 150 I HN 0.309 nan 8.210 nan 0.000 0.408 151 T N -0.093 114.539 114.554 0.130 0.000 2.788 151 T HA -0.165 4.184 4.350 -0.001 0.000 0.268 151 T C 1.861 176.573 174.700 0.020 0.000 1.044 151 T CA 1.945 64.085 62.100 0.066 0.000 1.139 151 T CB -0.308 68.577 68.868 0.028 0.000 0.867 151 T HN 0.397 nan 8.240 nan 0.000 0.454 152 T N 1.516 116.068 114.554 -0.003 0.000 2.777 152 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 152 T C 1.532 176.099 174.700 -0.221 0.000 1.040 152 T CA 0.898 62.905 62.100 -0.156 0.000 1.141 152 T CB -0.412 68.343 68.868 -0.189 0.000 0.868 152 T HN 0.256 nan 8.240 nan 0.000 0.444 153 F N 1.295 121.190 119.950 -0.090 0.000 2.186 153 F HA 0.128 4.655 4.527 -0.001 0.000 0.299 153 F C 2.541 178.213 175.800 -0.214 0.000 1.090 153 F CA 0.499 58.417 58.000 -0.136 0.000 1.307 153 F CB -0.384 38.642 39.000 0.045 0.000 1.019 153 F HN -0.022 nan 8.300 nan 0.000 0.489 154 R N -0.189 120.380 120.500 0.114 0.000 2.066 154 R HA -0.130 4.209 4.340 -0.001 0.000 0.232 154 R C 2.161 178.388 176.300 -0.121 0.000 1.131 154 R CA 2.039 58.180 56.100 0.068 0.000 0.955 154 R CB -0.376 29.990 30.300 0.110 0.000 0.851 154 R HN 0.391 nan 8.270 nan 0.000 0.432 155 T N -4.264 110.197 114.554 -0.155 0.000 3.037 155 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 155 T C 1.274 175.791 174.700 -0.306 0.000 1.073 155 T CA 0.543 62.531 62.100 -0.187 0.000 1.091 155 T CB 0.637 69.442 68.868 -0.105 0.000 0.935 155 T HN 0.394 nan 8.240 nan 0.000 0.488 156 G N 1.805 110.363 108.800 -0.404 0.000 2.179 156 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.257 156 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.257 156 G C 0.236 174.896 174.900 -0.399 0.000 1.010 156 G CA 0.841 45.668 45.100 -0.455 0.000 0.736 156 G HN 1.257 nan 8.290 nan 0.000 0.513 157 T N -4.839 109.506 114.554 -0.348 0.000 2.888 157 T HA 0.596 4.945 4.350 -0.001 0.000 0.288 157 T C 0.370 174.887 174.700 -0.305 0.000 1.063 157 T CA -0.493 61.427 62.100 -0.300 0.000 1.010 157 T CB 1.331 70.137 68.868 -0.104 0.000 1.214 157 T HN 0.288 nan 8.240 nan 0.000 0.533 158 W N 0.188 121.490 121.300 0.003 0.000 3.330 158 W HA 0.250 4.910 4.660 -0.001 0.000 0.348 158 W C 0.879 177.461 176.519 0.104 0.000 1.205 158 W CA -0.580 56.804 57.345 0.065 0.000 1.841 158 W CB 0.132 29.610 29.460 0.030 0.000 1.084 158 W HN 0.723 nan 8.180 nan 0.000 0.665 159 D N 0.887 121.416 120.400 0.216 0.000 2.203 159 D HA -0.227 4.412 4.640 -0.001 0.000 0.199 159 D C 2.191 178.557 176.300 0.110 0.000 0.997 159 D CA 1.707 55.791 54.000 0.139 0.000 0.863 159 D CB -0.484 40.355 40.800 0.064 0.000 0.928 159 D HN 0.206 nan 8.370 nan 0.000 0.458 160 A N -0.749 122.129 122.820 0.098 0.000 2.119 160 A HA -0.117 4.203 4.320 -0.001 0.000 0.217 160 A C 1.276 178.730 177.584 -0.218 0.000 1.153 160 A CA 0.736 52.725 52.037 -0.079 0.000 0.692 160 A CB -0.445 18.458 19.000 -0.163 0.000 0.799 160 A HN 0.281 nan 8.150 nan 0.000 0.458 161 Y N -0.432 119.931 120.300 0.106 0.000 2.467 161 Y HA 0.250 4.799 4.550 -0.001 0.000 0.250 161 Y C 0.976 176.900 175.900 0.041 0.000 1.155 161 Y CA -0.095 58.052 58.100 0.078 0.000 1.249 161 Y CB 0.391 38.919 38.460 0.113 0.000 1.146 161 Y HN 0.112 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.344 56.287 0.095 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543