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 3ak8_1_D DATA FIRST_RESID 13 DATA SEQUENCE NLLYTRNDVS ESDKKATVEL LNRQVIQFID LSLITKQAHW NMRGANFIAV DATA SEQUENCE HEMLDGFRTA LTDHLDTMAE RAVQLGGVAL GTTQVINSKT PLKSYPLDIH DATA SEQUENCE NVQDHLKELA DRYAVVANDV RKAIGEAKDE DTADIFTAAS RDLDKFLWFI DATA SEQUENCE ESNIE 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.520 175.510 0.017 0.000 1.280 13 N CA 0.000 53.059 53.050 0.016 0.000 0.885 13 N CB 0.000 38.494 38.487 0.012 0.000 1.341 14 L N 2.925 124.158 121.223 0.017 0.000 2.453 14 L HA 0.236 4.576 4.340 0.001 0.000 0.272 14 L C 0.317 177.204 176.870 0.028 0.000 1.182 14 L CA 0.202 55.050 54.840 0.014 0.000 0.858 14 L CB 0.487 42.550 42.059 0.007 0.000 1.120 14 L HN 0.034 nan 8.230 nan 0.000 0.474 15 L N 2.996 124.232 121.223 0.021 0.000 2.395 15 L HA 0.172 4.512 4.340 0.001 0.000 0.269 15 L C -0.142 176.758 176.870 0.050 0.000 1.133 15 L CA -0.384 54.482 54.840 0.044 0.000 0.812 15 L CB 0.306 42.382 42.059 0.027 0.000 1.125 15 L HN 0.393 nan 8.230 nan 0.000 0.452 16 Y N 2.117 122.414 120.300 -0.005 0.000 2.620 16 Y HA 0.170 4.721 4.550 0.001 0.000 0.330 16 Y C 0.351 176.247 175.900 -0.007 0.000 1.186 16 Y CA 0.511 58.608 58.100 -0.006 0.000 1.467 16 Y CB 0.732 39.189 38.460 -0.005 0.000 1.262 16 Y HN 0.580 nan 8.280 nan 0.000 0.550 17 T N 5.456 119.413 114.554 -0.995 0.000 2.868 17 T HA 0.360 4.710 4.350 0.001 0.000 0.306 17 T C 0.540 174.623 174.700 -1.028 0.000 1.224 17 T CA -0.844 60.753 62.100 -0.839 0.000 1.012 17 T CB 1.328 69.990 68.868 -0.344 0.000 1.221 17 T HN 0.801 nan 8.240 nan 0.000 0.499 18 R N 1.325 121.489 120.500 -0.559 0.000 2.237 18 R HA 0.058 4.398 4.340 0.001 0.000 0.219 18 R C 0.944 177.138 176.300 -0.178 0.000 1.080 18 R CA 0.151 56.096 56.100 -0.258 0.000 0.995 18 R CB -0.145 30.115 30.300 -0.068 0.000 0.875 18 R HN 0.477 nan 8.270 nan 0.000 0.462 19 N N 2.481 121.068 118.700 -0.189 0.000 2.411 19 N HA -0.109 4.632 4.740 0.001 0.000 0.265 19 N C -0.209 175.229 175.510 -0.119 0.000 1.266 19 N CA 0.509 53.481 53.050 -0.128 0.000 0.889 19 N CB 0.788 39.203 38.487 -0.121 0.000 1.069 19 N HN 0.171 nan 8.380 nan 0.000 0.476 20 D N 2.632 122.986 120.400 -0.077 0.000 2.388 20 D HA 0.006 4.647 4.640 0.001 0.000 0.221 20 D C 0.132 176.405 176.300 -0.044 0.000 1.133 20 D CA -0.338 53.629 54.000 -0.054 0.000 0.831 20 D CB -0.337 40.444 40.800 -0.032 0.000 0.962 20 D HN 0.111 nan 8.370 nan 0.000 0.502 21 V N 2.024 121.907 119.914 -0.052 0.000 2.752 21 V HA -0.040 4.081 4.120 0.001 0.000 0.306 21 V C 1.307 177.380 176.094 -0.035 0.000 1.099 21 V CA 0.245 62.519 62.300 -0.043 0.000 1.240 21 V CB 0.160 31.953 31.823 -0.050 0.000 0.887 21 V HN 0.499 nan 8.190 nan 0.000 0.499 22 S N 3.327 119.012 115.700 -0.025 0.000 2.573 22 S HA 0.015 4.486 4.470 0.001 0.000 0.277 22 S C 1.166 175.757 174.600 -0.015 0.000 1.346 22 S CA 0.413 58.603 58.200 -0.016 0.000 1.034 22 S CB 0.640 63.833 63.200 -0.011 0.000 0.879 22 S HN 0.886 nan 8.310 nan 0.000 0.528 23 E N 1.350 121.546 120.200 -0.008 0.000 2.085 23 E HA -0.204 4.146 4.350 0.001 0.000 0.194 23 E C 2.036 178.634 176.600 -0.005 0.000 0.994 23 E CA 1.487 57.884 56.400 -0.005 0.000 0.801 23 E CB -0.431 29.271 29.700 0.004 0.000 0.743 23 E HN 0.779 nan 8.360 nan 0.000 0.453 24 S N 0.270 115.968 115.700 -0.003 0.000 2.356 24 S HA -0.174 4.297 4.470 0.001 0.000 0.223 24 S C 1.536 176.133 174.600 -0.004 0.000 1.032 24 S CA 1.703 59.902 58.200 -0.002 0.000 1.005 24 S CB -0.340 62.859 63.200 -0.001 0.000 0.867 24 S HN 0.317 nan 8.310 nan 0.000 0.449 25 D N 0.931 121.326 120.400 -0.009 0.000 2.144 25 D HA -0.005 4.635 4.640 0.001 0.000 0.200 25 D C 2.078 178.369 176.300 -0.015 0.000 0.978 25 D CA 0.940 54.933 54.000 -0.011 0.000 0.833 25 D CB -0.240 40.550 40.800 -0.017 0.000 0.961 25 D HN 0.485 nan 8.370 nan 0.000 0.470 26 K N 0.703 121.091 120.400 -0.019 0.000 2.026 26 K HA -0.107 4.214 4.320 0.001 0.000 0.208 26 K C 2.092 178.684 176.600 -0.013 0.000 1.048 26 K CA 1.032 57.305 56.287 -0.024 0.000 0.929 26 K CB 0.059 32.541 32.500 -0.029 0.000 0.713 26 K HN 0.053 nan 8.250 nan 0.000 0.439 27 K N 0.421 120.817 120.400 -0.007 0.000 2.002 27 K HA -0.136 4.184 4.320 0.001 0.000 0.209 27 K C 2.260 178.863 176.600 0.005 0.000 1.048 27 K CA 1.422 57.709 56.287 -0.000 0.000 0.930 27 K CB -0.213 32.288 32.500 0.002 0.000 0.714 27 K HN 0.135 nan 8.250 nan 0.000 0.438 28 A N 0.897 123.721 122.820 0.006 0.000 1.902 28 A HA -0.157 4.164 4.320 0.001 0.000 0.217 28 A C 2.227 179.825 177.584 0.023 0.000 1.181 28 A CA 2.096 54.141 52.037 0.014 0.000 0.623 28 A CB -0.911 18.097 19.000 0.013 0.000 0.818 28 A HN 0.285 nan 8.150 nan 0.000 0.443 29 T N -0.507 114.056 114.554 0.014 0.000 2.812 29 T HA -0.069 4.282 4.350 0.001 0.000 0.264 29 T C 1.887 176.600 174.700 0.022 0.000 1.042 29 T CA 1.295 63.406 62.100 0.018 0.000 1.140 29 T CB -0.428 68.428 68.868 -0.020 0.000 0.870 29 T HN 0.133 nan 8.240 nan 0.000 0.445 30 V N 2.022 121.939 119.914 0.005 0.000 2.282 30 V HA -0.198 3.923 4.120 0.001 0.000 0.249 30 V C 2.730 178.839 176.094 0.025 0.000 1.057 30 V CA 1.695 63.999 62.300 0.007 0.000 1.032 30 V CB -0.536 31.286 31.823 -0.002 0.000 0.645 30 V HN 0.428 nan 8.190 nan 0.000 0.447 31 E N -0.394 119.821 120.200 0.026 0.000 2.085 31 E HA -0.219 4.132 4.350 0.001 0.000 0.194 31 E C 2.102 178.729 176.600 0.045 0.000 0.994 31 E CA 1.153 57.571 56.400 0.029 0.000 0.801 31 E CB -0.521 29.192 29.700 0.021 0.000 0.743 31 E HN 0.452 nan 8.360 nan 0.000 0.453 32 L N 0.747 122.012 121.223 0.071 0.000 2.046 32 L HA -0.116 4.225 4.340 0.001 0.000 0.208 32 L C 2.310 179.282 176.870 0.171 0.000 1.077 32 L CA 1.328 56.233 54.840 0.108 0.000 0.747 32 L CB -0.614 41.552 42.059 0.177 0.000 0.896 32 L HN 0.066 nan 8.230 nan 0.000 0.432 33 L N -0.579 120.761 121.223 0.194 0.000 2.046 33 L HA -0.220 4.121 4.340 0.001 0.000 0.208 33 L C 2.328 179.251 176.870 0.089 0.000 1.077 33 L CA 1.218 56.170 54.840 0.187 0.000 0.747 33 L CB -0.724 41.372 42.059 0.062 0.000 0.896 33 L HN 0.345 nan 8.230 nan 0.000 0.432 34 N N -0.072 118.660 118.700 0.054 0.000 2.166 34 N HA -0.187 4.554 4.740 0.001 0.000 0.186 34 N C 1.904 177.434 175.510 0.034 0.000 1.019 34 N CA 1.002 54.072 53.050 0.035 0.000 0.856 34 N CB -0.205 38.298 38.487 0.025 0.000 0.993 34 N HN 0.255 nan 8.380 nan 0.000 0.426 35 R N 0.809 121.327 120.500 0.030 0.000 2.081 35 R HA -0.082 4.258 4.340 0.001 0.000 0.235 35 R C 1.816 178.130 176.300 0.023 0.000 1.131 35 R CA 1.238 57.348 56.100 0.017 0.000 0.960 35 R CB 0.128 30.427 30.300 -0.002 0.000 0.856 35 R HN 0.186 nan 8.270 nan 0.000 0.436 36 Q N -0.142 119.663 119.800 0.009 0.000 2.079 36 Q HA -0.094 4.247 4.340 0.001 0.000 0.200 36 Q C 2.256 178.301 176.000 0.074 0.000 0.974 36 Q CA 1.277 57.089 55.803 0.014 0.000 0.840 36 Q CB -0.280 28.384 28.738 -0.123 0.000 0.898 36 Q HN 0.248 nan 8.270 nan 0.000 0.430 37 V N 1.453 121.383 119.914 0.027 0.000 2.287 37 V HA -0.266 3.854 4.120 0.001 0.000 0.248 37 V C 2.363 178.518 176.094 0.101 0.000 1.053 37 V CA 1.536 63.861 62.300 0.043 0.000 1.027 37 V CB -0.588 31.248 31.823 0.022 0.000 0.646 37 V HN 0.252 nan 8.190 nan 0.000 0.447 38 I N 0.475 121.092 120.570 0.077 0.000 2.127 38 I HA -0.357 3.814 4.170 0.001 0.000 0.241 38 I C 2.793 178.959 176.117 0.081 0.000 1.075 38 I CA 2.326 63.666 61.300 0.067 0.000 1.334 38 I CB -0.468 37.559 38.000 0.043 0.000 1.040 38 I HN 0.512 nan 8.210 nan 0.000 0.405 39 Q N 0.026 119.887 119.800 0.102 0.000 2.187 39 Q HA -0.144 4.196 4.340 0.001 0.000 0.199 39 Q C 2.115 178.145 176.000 0.050 0.000 0.957 39 Q CA 1.312 57.150 55.803 0.059 0.000 0.857 39 Q CB -0.495 28.259 28.738 0.027 0.000 0.929 39 Q HN 0.322 nan 8.270 nan 0.000 0.453 40 F N 1.552 121.469 119.950 -0.054 0.000 2.186 40 F HA -0.038 4.489 4.527 0.001 0.000 0.299 40 F C 2.077 177.853 175.800 -0.039 0.000 1.090 40 F CA 0.850 58.819 58.000 -0.052 0.000 1.307 40 F CB -0.149 38.844 39.000 -0.011 0.000 1.019 40 F HN 0.013 nan 8.300 nan 0.000 0.489 41 I N -0.348 120.319 120.570 0.162 0.000 2.179 41 I HA -0.301 3.870 4.170 0.001 0.000 0.242 41 I C 2.244 178.375 176.117 0.023 0.000 1.088 41 I CA 1.719 63.067 61.300 0.080 0.000 1.357 41 I CB -0.451 37.590 38.000 0.068 0.000 1.051 41 I HN 0.048 nan 8.210 nan 0.000 0.409 42 D N 0.958 121.366 120.400 0.013 0.000 2.097 42 D HA -0.201 4.440 4.640 0.001 0.000 0.195 42 D C 2.034 178.294 176.300 -0.066 0.000 0.989 42 D CA 1.174 55.165 54.000 -0.014 0.000 0.827 42 D CB -0.063 40.735 40.800 -0.003 0.000 0.966 42 D HN 0.100 nan 8.370 nan 0.000 0.456 43 L N 0.173 121.318 121.223 -0.128 0.000 2.083 43 L HA -0.107 4.233 4.340 0.001 0.000 0.209 43 L C 2.312 179.075 176.870 -0.179 0.000 1.083 43 L CA 1.433 56.136 54.840 -0.228 0.000 0.752 43 L CB -0.639 41.144 42.059 -0.459 0.000 0.899 43 L HN -0.072 nan 8.230 nan 0.000 0.433 44 S N -0.697 114.934 115.700 -0.115 0.000 2.368 44 S HA -0.152 4.319 4.470 0.001 0.000 0.225 44 S C 1.891 176.421 174.600 -0.117 0.000 1.030 44 S CA 1.591 59.742 58.200 -0.081 0.000 0.999 44 S CB -0.351 62.838 63.200 -0.019 0.000 0.844 44 S HN 0.430 nan 8.310 nan 0.000 0.459 45 L N 0.732 121.899 121.223 -0.092 0.000 2.027 45 L HA -0.048 4.292 4.340 0.001 0.000 0.206 45 L C 2.221 178.985 176.870 -0.176 0.000 1.074 45 L CA 1.069 55.851 54.840 -0.097 0.000 0.745 45 L CB -0.570 41.476 42.059 -0.022 0.000 0.898 45 L HN 0.286 nan 8.230 nan 0.000 0.433 46 I N -0.343 120.118 120.570 -0.181 0.000 2.208 46 I HA -0.311 3.860 4.170 0.001 0.000 0.245 46 I C 2.523 178.402 176.117 -0.397 0.000 1.097 46 I CA 1.539 62.644 61.300 -0.326 0.000 1.363 46 I CB -0.438 37.417 38.000 -0.241 0.000 1.051 46 I HN 0.282 nan 8.210 nan 0.000 0.413 47 T N 0.498 114.912 114.554 -0.234 0.000 2.684 47 T HA -0.171 4.180 4.350 0.001 0.000 0.267 47 T C 2.005 176.483 174.700 -0.370 0.000 1.036 47 T CA 1.140 63.133 62.100 -0.178 0.000 1.148 47 T CB -0.082 68.760 68.868 -0.043 0.000 0.863 47 T HN 0.172 nan 8.240 nan 0.000 0.436 48 K N 0.836 120.925 120.400 -0.518 0.000 2.057 48 K HA -0.060 4.261 4.320 0.001 0.000 0.206 48 K C 2.452 178.426 176.600 -1.044 0.000 1.050 48 K CA 1.126 56.848 56.287 -0.942 0.000 0.935 48 K CB -0.481 31.358 32.500 -1.102 0.000 0.715 48 K HN 0.285 nan 8.250 nan 0.000 0.439 49 Q N 0.936 120.380 119.800 -0.594 0.000 2.062 49 Q HA -0.169 4.171 4.340 0.001 0.000 0.209 49 Q C 1.828 177.765 176.000 -0.105 0.000 0.996 49 Q CA 2.446 58.147 55.803 -0.171 0.000 0.859 49 Q CB -0.415 28.248 28.738 -0.125 0.000 0.920 49 Q HN 0.286 nan 8.270 nan 0.000 0.415 50 A N -0.757 121.898 122.820 -0.275 0.000 1.898 50 A HA -0.196 4.125 4.320 0.001 0.000 0.216 50 A C 2.003 179.411 177.584 -0.295 0.000 1.181 50 A CA 1.774 53.664 52.037 -0.245 0.000 0.620 50 A CB -1.130 17.795 19.000 -0.126 0.000 0.819 50 A HN 0.792 nan 8.150 nan 0.000 0.442 51 H N -2.366 116.495 119.070 -0.349 0.000 2.387 51 H HA -0.182 4.374 4.556 0.001 0.000 0.299 51 H C 1.747 177.116 175.328 0.069 0.000 1.090 51 H CA 1.947 57.832 56.048 -0.271 0.000 1.332 51 H CB -0.204 29.248 29.762 -0.516 0.000 1.386 51 H HN 0.586 nan 8.280 nan 0.000 0.516 52 W N 0.745 122.076 121.300 0.051 0.000 2.436 52 W HA 0.035 4.695 4.660 0.001 0.000 0.284 52 W C 0.968 177.531 176.519 0.073 0.000 1.225 52 W CA 0.501 57.884 57.345 0.065 0.000 1.271 52 W CB -0.361 29.173 29.460 0.124 0.000 1.114 52 W HN 0.377 nan 8.180 nan 0.000 0.559 53 N N 0.042 118.898 118.700 0.261 0.000 2.238 53 N HA 0.077 4.818 4.740 0.001 0.000 0.222 53 N C 0.285 175.935 175.510 0.234 0.000 1.133 53 N CA 0.150 53.363 53.050 0.272 0.000 0.854 53 N CB 0.226 38.907 38.487 0.323 0.000 1.041 53 N HN 0.177 nan 8.380 nan 0.000 0.510 54 M N 0.323 119.978 119.600 0.092 0.000 2.409 54 M HA 0.559 5.040 4.480 0.001 0.000 0.329 54 M C -0.308 176.146 176.300 0.257 0.000 1.180 54 M CA -0.625 54.777 55.300 0.170 0.000 1.053 54 M CB 1.746 34.377 32.600 0.053 0.000 1.586 54 M HN -0.114 nan 8.290 nan 0.000 0.461 55 R N 0.689 121.321 120.500 0.220 0.000 2.663 55 R HA 0.941 5.282 4.340 0.001 0.000 0.267 55 R C -0.632 175.725 176.300 0.094 0.000 1.038 55 R CA -0.574 55.548 56.100 0.036 0.000 0.886 55 R CB 1.329 31.552 30.300 -0.129 0.000 1.249 55 R HN 1.224 nan 8.270 nan 0.000 0.463 56 G N 0.398 109.226 108.800 0.047 0.000 2.298 56 G HA2 0.329 4.290 3.960 0.001 0.000 0.309 56 G HA3 0.329 4.290 3.960 0.001 0.000 0.309 56 G C -1.068 173.884 174.900 0.086 0.000 1.279 56 G CA -0.513 44.621 45.100 0.056 0.000 1.042 56 G HN 0.946 nan 8.290 nan 0.000 0.480 57 A N -0.204 122.654 122.820 0.062 0.000 2.540 57 A HA 0.480 4.800 4.320 0.001 0.000 0.239 57 A C 1.306 178.930 177.584 0.067 0.000 1.061 57 A CA 1.807 53.875 52.037 0.053 0.000 0.758 57 A CB -0.242 18.777 19.000 0.031 0.000 0.991 57 A HN 2.580 nan 8.150 nan 0.000 0.502 58 N N 0.143 118.876 118.700 0.056 0.000 2.776 58 N HA -0.243 4.498 4.740 0.001 0.000 0.250 58 N C 0.050 175.582 175.510 0.036 0.000 1.112 58 N CA 1.475 54.539 53.050 0.022 0.000 0.733 58 N CB -1.984 36.494 38.487 -0.016 0.000 1.097 58 N HN 0.816 nan 8.380 nan 0.000 0.558 59 F N 0.751 120.677 119.950 -0.040 0.000 2.043 59 F HA -0.134 4.393 4.527 0.000 0.000 0.297 59 F C 2.072 177.846 175.800 -0.044 0.000 1.121 59 F CA 2.150 60.122 58.000 -0.047 0.000 1.199 59 F CB -0.666 38.291 39.000 -0.071 0.000 0.968 59 F HN 0.225 nan 8.300 nan 0.000 0.478 60 I N 0.809 121.238 120.570 -0.236 0.000 2.315 60 I HA -0.110 4.061 4.170 0.001 0.000 0.248 60 I C 2.311 178.247 176.117 -0.301 0.000 1.117 60 I CA 1.710 62.774 61.300 -0.393 0.000 1.404 60 I CB -1.080 36.902 38.000 -0.029 0.000 1.071 60 I HN 0.243 nan 8.210 nan 0.000 0.419 61 A N -0.671 122.025 122.820 -0.206 0.000 1.929 61 A HA -0.059 4.262 4.320 0.001 0.000 0.216 61 A C 2.335 179.764 177.584 -0.258 0.000 1.176 61 A CA 1.652 53.570 52.037 -0.198 0.000 0.628 61 A CB -1.015 17.886 19.000 -0.165 0.000 0.816 61 A HN 0.286 nan 8.150 nan 0.000 0.444 62 V N -0.454 119.303 119.914 -0.263 0.000 2.358 62 V HA -0.260 3.861 4.120 0.001 0.000 0.246 62 V C 2.438 178.342 176.094 -0.318 0.000 1.047 62 V CA 2.406 64.539 62.300 -0.279 0.000 1.035 62 V CB -1.016 30.692 31.823 -0.192 0.000 0.658 62 V HN 0.849 nan 8.190 nan 0.000 0.452 63 H N 0.801 119.554 119.070 -0.528 0.000 2.319 63 H HA -0.218 4.339 4.556 0.001 0.000 0.297 63 H C 2.279 177.463 175.328 -0.239 0.000 1.097 63 H CA 2.508 58.239 56.048 -0.527 0.000 1.285 63 H CB 0.002 29.097 29.762 -1.112 0.000 1.368 63 H HN 0.533 nan 8.280 nan 0.000 0.495 64 E N -0.231 119.814 120.200 -0.259 0.000 2.107 64 E HA -0.172 4.179 4.350 0.001 0.000 0.191 64 E C 2.397 178.802 176.600 -0.326 0.000 0.982 64 E CA 0.907 57.167 56.400 -0.233 0.000 0.809 64 E CB -0.126 29.487 29.700 -0.145 0.000 0.756 64 E HN 0.550 nan 8.360 nan 0.000 0.459 65 M N 0.883 120.242 119.600 -0.401 0.000 2.082 65 M HA -0.229 4.252 4.480 0.001 0.000 0.258 65 M C 2.038 177.766 176.300 -0.954 0.000 1.069 65 M CA 1.610 56.544 55.300 -0.610 0.000 1.102 65 M CB -0.054 32.175 32.600 -0.619 0.000 1.336 65 M HN 0.123 nan 8.290 nan 0.000 0.404 66 L N -0.207 120.543 121.223 -0.788 0.000 2.131 66 L HA -0.221 4.119 4.340 0.001 0.000 0.210 66 L C 1.977 178.511 176.870 -0.560 0.000 1.092 66 L CA 1.293 55.703 54.840 -0.716 0.000 0.759 66 L CB -0.838 40.966 42.059 -0.424 0.000 0.903 66 L HN 0.355 nan 8.230 nan 0.000 0.435 67 D N 0.110 120.184 120.400 -0.544 0.000 2.144 67 D HA -0.137 4.503 4.640 0.001 0.000 0.199 67 D C 2.149 178.268 176.300 -0.302 0.000 0.984 67 D CA 1.342 55.041 54.000 -0.503 0.000 0.834 67 D CB -0.011 40.538 40.800 -0.418 0.000 0.955 67 D HN 0.219 nan 8.370 nan 0.000 0.465 68 G N -0.775 107.859 108.800 -0.278 0.000 2.408 68 G HA2 -0.214 3.747 3.960 0.001 0.000 0.217 68 G HA3 -0.214 3.747 3.960 0.001 0.000 0.217 68 G C 1.280 176.160 174.900 -0.035 0.000 1.150 68 G CA 0.221 45.243 45.100 -0.129 0.000 0.776 68 G HN 0.191 nan 8.290 nan 0.000 0.542 69 F N 1.207 120.921 119.950 -0.395 0.000 2.186 69 F HA 0.068 4.596 4.527 0.001 0.000 0.299 69 F C 2.606 178.295 175.800 -0.184 0.000 1.090 69 F CA 0.856 58.522 58.000 -0.556 0.000 1.307 69 F CB -0.796 37.874 39.000 -0.550 0.000 1.019 69 F HN 0.135 nan 8.300 nan 0.000 0.489 70 R N 0.704 121.210 120.500 0.011 0.000 2.073 70 R HA -0.141 4.200 4.340 0.001 0.000 0.234 70 R C 1.987 178.297 176.300 0.017 0.000 1.134 70 R CA 2.406 58.490 56.100 -0.027 0.000 0.952 70 R CB -1.297 28.901 30.300 -0.170 0.000 0.850 70 R HN 0.176 nan 8.270 nan 0.000 0.433 71 T N 0.524 115.076 114.554 -0.003 0.000 2.665 71 T HA -0.178 4.173 4.350 0.001 0.000 0.268 71 T C 1.842 176.584 174.700 0.071 0.000 1.035 71 T CA 1.830 63.943 62.100 0.020 0.000 1.151 71 T CB -0.668 68.202 68.868 0.004 0.000 0.862 71 T HN 0.473 nan 8.240 nan 0.000 0.438 72 A N 1.086 123.993 122.820 0.146 0.000 1.898 72 A HA 0.052 4.372 4.320 0.001 0.000 0.216 72 A C 2.344 180.104 177.584 0.293 0.000 1.181 72 A CA 1.096 53.266 52.037 0.222 0.000 0.620 72 A CB -0.822 18.472 19.000 0.490 0.000 0.819 72 A HN 0.477 nan 8.150 nan 0.000 0.442 73 L N -0.017 121.408 121.223 0.337 0.000 2.042 73 L HA -0.191 4.150 4.340 0.001 0.000 0.210 73 L C 3.024 180.080 176.870 0.310 0.000 1.076 73 L CA 1.946 57.014 54.840 0.380 0.000 0.749 73 L CB -0.997 41.178 42.059 0.193 0.000 0.893 73 L HN 0.669 nan 8.230 nan 0.000 0.432 74 T N -4.120 110.531 114.554 0.161 0.000 2.904 74 T HA -0.197 4.154 4.350 0.001 0.000 0.267 74 T C 1.453 176.189 174.700 0.060 0.000 1.059 74 T CA 1.277 63.439 62.100 0.104 0.000 1.137 74 T CB -0.330 68.571 68.868 0.056 0.000 0.879 74 T HN 0.316 nan 8.240 nan 0.000 0.467 75 D N 0.891 121.299 120.400 0.014 0.000 2.097 75 D HA -0.200 4.440 4.640 0.001 0.000 0.195 75 D C 2.160 178.398 176.300 -0.103 0.000 0.989 75 D CA 1.140 55.092 54.000 -0.080 0.000 0.827 75 D CB -0.202 40.498 40.800 -0.166 0.000 0.966 75 D HN 0.489 nan 8.370 nan 0.000 0.456 76 H N -0.322 118.789 119.070 0.068 0.000 2.353 76 H HA -0.066 4.491 4.556 0.001 0.000 0.300 76 H C 2.340 177.596 175.328 -0.120 0.000 1.090 76 H CA 1.554 57.594 56.048 -0.013 0.000 1.327 76 H CB -0.504 29.283 29.762 0.041 0.000 1.383 76 H HN 0.338 nan 8.280 nan 0.000 0.508 77 L N 0.116 121.372 121.223 0.055 0.000 2.141 77 L HA -0.011 4.330 4.340 0.001 0.000 0.209 77 L C 1.590 178.449 176.870 -0.019 0.000 1.094 77 L CA 1.636 56.453 54.840 -0.038 0.000 0.763 77 L CB -0.374 41.733 42.059 0.080 0.000 0.908 77 L HN -0.172 nan 8.230 nan 0.000 0.437 78 D N 0.358 120.759 120.400 0.001 0.000 2.117 78 D HA -0.142 4.499 4.640 0.001 0.000 0.197 78 D C 2.152 178.435 176.300 -0.029 0.000 0.987 78 D CA 1.910 55.903 54.000 -0.011 0.000 0.829 78 D CB -0.296 40.498 40.800 -0.010 0.000 0.961 78 D HN 0.431 nan 8.370 nan 0.000 0.460 79 T N 0.554 115.086 114.554 -0.036 0.000 2.746 79 T HA -0.090 4.261 4.350 0.001 0.000 0.267 79 T C 2.114 176.772 174.700 -0.070 0.000 1.039 79 T CA 0.859 62.930 62.100 -0.048 0.000 1.142 79 T CB -0.094 68.754 68.868 -0.035 0.000 0.866 79 T HN 0.141 nan 8.240 nan 0.000 0.444 80 M N 0.781 120.334 119.600 -0.078 0.000 2.099 80 M HA -0.030 4.451 4.480 0.001 0.000 0.262 80 M C 2.836 179.100 176.300 -0.061 0.000 1.067 80 M CA 1.552 56.799 55.300 -0.089 0.000 1.124 80 M CB -0.436 32.111 32.600 -0.088 0.000 1.353 80 M HN 0.306 nan 8.290 nan 0.000 0.410 81 A N 0.355 123.149 122.820 -0.042 0.000 1.902 81 A HA -0.182 4.139 4.320 0.001 0.000 0.217 81 A C 1.890 179.455 177.584 -0.032 0.000 1.181 81 A CA 1.773 53.794 52.037 -0.026 0.000 0.623 81 A CB -0.723 18.270 19.000 -0.013 0.000 0.818 81 A HN 0.539 nan 8.150 nan 0.000 0.443 82 E N -0.999 119.178 120.200 -0.038 0.000 2.110 82 E HA -0.214 4.137 4.350 0.001 0.000 0.193 82 E C 2.245 178.814 176.600 -0.053 0.000 0.988 82 E CA 1.190 57.566 56.400 -0.040 0.000 0.804 82 E CB -0.116 29.561 29.700 -0.039 0.000 0.745 82 E HN 0.482 nan 8.360 nan 0.000 0.458 83 R N 1.267 121.725 120.500 -0.070 0.000 2.081 83 R HA -0.084 4.257 4.340 0.001 0.000 0.235 83 R C 2.023 178.279 176.300 -0.073 0.000 1.131 83 R CA 1.566 57.614 56.100 -0.088 0.000 0.960 83 R CB -0.616 29.604 30.300 -0.132 0.000 0.856 83 R HN 0.143 nan 8.270 nan 0.000 0.436 84 A N -0.292 122.493 122.820 -0.058 0.000 1.908 84 A HA -0.117 4.204 4.320 0.001 0.000 0.218 84 A C 2.290 179.853 177.584 -0.036 0.000 1.181 84 A CA 1.891 53.904 52.037 -0.039 0.000 0.627 84 A CB -0.707 18.281 19.000 -0.021 0.000 0.818 84 A HN 0.195 nan 8.150 nan 0.000 0.445 85 V N -0.372 119.521 119.914 -0.034 0.000 2.453 85 V HA -0.271 3.850 4.120 0.001 0.000 0.247 85 V C 2.545 178.614 176.094 -0.042 0.000 1.048 85 V CA 2.058 64.340 62.300 -0.030 0.000 1.049 85 V CB -0.892 30.916 31.823 -0.024 0.000 0.672 85 V HN 0.631 nan 8.190 nan 0.000 0.457 86 Q N -0.272 119.498 119.800 -0.050 0.000 2.181 86 Q HA -0.133 4.208 4.340 0.001 0.000 0.205 86 Q C 2.003 177.960 176.000 -0.071 0.000 0.980 86 Q CA 1.391 57.158 55.803 -0.061 0.000 0.862 86 Q CB -0.186 28.514 28.738 -0.064 0.000 0.905 86 Q HN 0.546 nan 8.270 nan 0.000 0.429 87 L N -1.268 119.916 121.223 -0.065 0.000 2.599 87 L HA 0.124 4.465 4.340 0.001 0.000 0.230 87 L C 1.092 177.926 176.870 -0.060 0.000 1.141 87 L CA 0.450 55.251 54.840 -0.066 0.000 0.877 87 L CB 0.091 42.115 42.059 -0.058 0.000 1.009 87 L HN 0.450 nan 8.230 nan 0.000 0.447 88 G N -0.493 108.274 108.800 -0.054 0.000 2.176 88 G HA2 -0.197 3.763 3.960 0.001 0.000 0.232 88 G HA3 -0.197 3.763 3.960 0.001 0.000 0.232 88 G C 0.499 175.387 174.900 -0.020 0.000 0.986 88 G CA -0.262 44.814 45.100 -0.040 0.000 0.643 88 G HN 0.491 nan 8.290 nan 0.000 0.522 89 G N -1.077 107.711 108.800 -0.020 0.000 2.547 89 G HA2 0.629 4.590 3.960 0.001 0.000 0.291 89 G HA3 0.629 4.590 3.960 0.001 0.000 0.291 89 G C -0.191 174.705 174.900 -0.006 0.000 1.211 89 G CA 0.011 45.105 45.100 -0.010 0.000 0.950 89 G HN 0.905 nan 8.290 nan 0.000 0.504 90 V N 0.633 120.546 119.914 -0.000 0.000 2.398 90 V HA 0.569 4.690 4.120 0.001 0.000 0.286 90 V C 0.714 176.810 176.094 0.003 0.000 1.026 90 V CA -0.743 61.559 62.300 0.002 0.000 0.868 90 V CB 1.068 32.895 31.823 0.006 0.000 0.982 90 V HN 1.004 nan 8.190 nan 0.000 0.443 91 A N 6.572 129.393 122.820 0.002 0.000 2.409 91 A HA 0.690 5.011 4.320 0.001 0.000 0.262 91 A C -0.465 177.125 177.584 0.010 0.000 1.113 91 A CA -0.193 51.847 52.037 0.004 0.000 0.790 91 A CB 0.022 19.022 19.000 -0.000 0.000 1.046 91 A HN 0.810 nan 8.150 nan 0.000 0.496 92 L N 2.926 124.157 121.223 0.014 0.000 2.298 92 L HA 0.621 4.962 4.340 0.001 0.000 0.284 92 L C 0.890 177.774 176.870 0.023 0.000 1.013 92 L CA -0.143 54.707 54.840 0.018 0.000 0.824 92 L CB 1.947 44.017 42.059 0.018 0.000 1.221 92 L HN 0.887 nan 8.230 nan 0.000 0.418 93 G N 0.694 109.508 108.800 0.023 0.000 4.908 93 G HA2 0.107 4.068 3.960 0.001 0.000 0.267 93 G HA3 0.107 4.068 3.960 0.001 0.000 0.267 93 G C 0.143 175.060 174.900 0.029 0.000 0.958 93 G CA -0.032 45.085 45.100 0.029 0.000 0.743 93 G HN 0.510 nan 8.290 nan 0.000 0.410 94 T N -2.859 111.711 114.554 0.026 0.000 2.899 94 T HA 0.388 4.739 4.350 0.001 0.000 0.284 94 T C 1.588 176.305 174.700 0.029 0.000 1.004 94 T CA 0.373 62.489 62.100 0.027 0.000 1.043 94 T CB 1.670 70.551 68.868 0.023 0.000 1.013 94 T HN -0.139 nan 8.240 nan 0.000 0.518 95 T N 1.592 116.165 114.554 0.031 0.000 2.721 95 T HA -0.191 4.160 4.350 0.001 0.000 0.268 95 T C 1.958 176.676 174.700 0.030 0.000 1.038 95 T CA 1.960 64.080 62.100 0.033 0.000 1.145 95 T CB -0.366 68.523 68.868 0.035 0.000 0.858 95 T HN 0.654 nan 8.240 nan 0.000 0.459 96 Q N 0.099 119.915 119.800 0.026 0.000 2.123 96 Q HA 0.056 4.396 4.340 0.001 0.000 0.199 96 Q C 2.525 178.539 176.000 0.023 0.000 0.966 96 Q CA 0.720 56.537 55.803 0.024 0.000 0.845 96 Q CB -0.552 28.199 28.738 0.021 0.000 0.907 96 Q HN 0.352 nan 8.270 nan 0.000 0.439 97 V N 0.621 120.549 119.914 0.023 0.000 2.295 97 V HA -0.231 3.890 4.120 0.001 0.000 0.246 97 V C 1.963 178.072 176.094 0.025 0.000 1.049 97 V CA 1.307 63.621 62.300 0.023 0.000 1.024 97 V CB -0.537 31.300 31.823 0.023 0.000 0.648 97 V HN 0.344 nan 8.190 nan 0.000 0.447 98 I N 1.054 121.641 120.570 0.028 0.000 2.163 98 I HA -0.259 3.912 4.170 0.001 0.000 0.243 98 I C 2.346 178.480 176.117 0.029 0.000 1.085 98 I CA 2.270 63.589 61.300 0.030 0.000 1.347 98 I CB -1.799 36.221 38.000 0.033 0.000 1.044 98 I HN 0.466 nan 8.210 nan 0.000 0.408 99 N N 0.785 119.503 118.700 0.029 0.000 2.244 99 N HA -0.134 4.607 4.740 0.001 0.000 0.183 99 N C 1.834 177.359 175.510 0.026 0.000 1.016 99 N CA 1.517 54.585 53.050 0.030 0.000 0.866 99 N CB 0.089 38.594 38.487 0.031 0.000 0.980 99 N HN 0.168 nan 8.380 nan 0.000 0.430 100 S N -0.301 115.413 115.700 0.023 0.000 2.387 100 S HA 0.057 4.528 4.470 0.001 0.000 0.226 100 S C 1.423 176.034 174.600 0.018 0.000 1.026 100 S CA 0.845 59.057 58.200 0.020 0.000 0.972 100 S CB -0.000 63.211 63.200 0.018 0.000 0.814 100 S HN 0.405 nan 8.310 nan 0.000 0.477 101 K N 0.470 120.882 120.400 0.019 0.000 2.360 101 K HA 0.146 4.467 4.320 0.001 0.000 0.196 101 K C 0.630 177.240 176.600 0.017 0.000 1.049 101 K CA 0.041 56.339 56.287 0.017 0.000 1.049 101 K CB 0.335 32.846 32.500 0.018 0.000 0.881 101 K HN 0.151 nan 8.250 nan 0.000 0.542 102 T N 3.263 117.829 114.554 0.020 0.000 2.928 102 T HA 0.065 4.416 4.350 0.001 0.000 0.305 102 T C -1.593 173.115 174.700 0.014 0.000 1.035 102 T CA -1.302 60.809 62.100 0.018 0.000 1.145 102 T CB 0.824 69.704 68.868 0.021 0.000 0.963 102 T HN 0.020 nan 8.240 nan 0.000 0.545 103 P HA 0.175 nan 4.420 nan 0.000 0.245 103 P C 0.038 177.341 177.300 0.006 0.000 1.206 103 P CA 0.169 63.271 63.100 0.004 0.000 0.781 103 P CB 0.140 31.837 31.700 -0.004 0.000 0.994 104 L N 0.606 121.834 121.223 0.010 0.000 2.331 104 L HA 0.282 4.622 4.340 0.001 0.000 0.278 104 L C 0.973 177.866 176.870 0.038 0.000 1.106 104 L CA -0.811 54.042 54.840 0.021 0.000 0.824 104 L CB 0.565 42.633 42.059 0.015 0.000 1.142 104 L HN -0.139 nan 8.230 nan 0.000 0.443 105 K N 2.198 122.624 120.400 0.044 0.000 2.451 105 K HA 0.011 4.332 4.320 0.001 0.000 0.280 105 K C 0.323 176.965 176.600 0.070 0.000 1.020 105 K CA -0.098 56.215 56.287 0.044 0.000 1.008 105 K CB 0.687 33.206 32.500 0.032 0.000 0.917 105 K HN 0.600 nan 8.250 nan 0.000 0.478 106 S N 3.796 119.532 115.700 0.061 0.000 2.626 106 S HA -0.144 4.327 4.470 0.001 0.000 0.303 106 S C -0.595 174.067 174.600 0.103 0.000 1.256 106 S CA -0.202 58.049 58.200 0.085 0.000 1.069 106 S CB -0.015 63.219 63.200 0.056 0.000 0.807 106 S HN 0.452 nan 8.310 nan 0.000 0.500 107 Y N 7.192 127.511 120.300 0.033 0.000 2.442 107 Y HA 0.316 4.867 4.550 0.001 0.000 0.330 107 Y C -1.622 174.297 175.900 0.032 0.000 1.129 107 Y CA -1.868 56.256 58.100 0.039 0.000 1.365 107 Y CB 0.475 38.971 38.460 0.061 0.000 1.233 107 Y HN 0.548 nan 8.280 nan 0.000 0.529 108 P HA -0.013 nan 4.420 nan 0.000 0.264 108 P C -0.080 177.170 177.300 -0.083 0.000 1.193 108 P CA 0.457 63.403 63.100 -0.257 0.000 0.763 108 P CB 0.852 32.317 31.700 -0.391 0.000 0.810 109 L N 1.833 123.056 121.223 0.001 0.000 2.607 109 L HA 0.076 4.416 4.340 0.001 0.000 0.228 109 L C 0.942 177.811 176.870 -0.002 0.000 1.123 109 L CA 0.425 55.306 54.840 0.069 0.000 0.890 109 L CB -0.299 41.813 42.059 0.089 0.000 1.103 109 L HN 0.357 nan 8.230 nan 0.000 0.468 110 D N 0.359 120.711 120.400 -0.080 0.000 2.501 110 D HA 0.136 4.777 4.640 0.001 0.000 0.224 110 D C 0.369 176.534 176.300 -0.225 0.000 1.202 110 D CA -0.242 53.695 54.000 -0.105 0.000 0.829 110 D CB -0.194 40.587 40.800 -0.031 0.000 1.023 110 D HN 0.323 nan 8.370 nan 0.000 0.499 111 I N -3.044 117.317 120.570 -0.348 0.000 2.577 111 I HA 0.575 4.746 4.170 0.001 0.000 0.305 111 I C 0.041 175.846 176.117 -0.518 0.000 0.986 111 I CA -0.852 60.211 61.300 -0.396 0.000 1.189 111 I CB 1.716 39.443 38.000 -0.457 0.000 1.355 111 I HN -0.268 nan 8.210 nan 0.000 0.476 112 H N 0.682 119.786 119.070 0.056 0.000 2.916 112 H HA 0.266 4.823 4.556 0.001 0.000 0.229 112 H C -0.090 175.387 175.328 0.250 0.000 0.917 112 H CA -0.363 55.822 56.048 0.229 0.000 1.048 112 H CB 0.415 30.252 29.762 0.125 0.000 1.417 112 H HN 0.523 nan 8.280 nan 0.000 0.445 113 N N 1.816 120.650 118.700 0.223 0.000 2.412 113 N HA -0.070 4.671 4.740 0.001 0.000 0.258 113 N C 1.298 176.956 175.510 0.247 0.000 1.236 113 N CA 0.150 53.308 53.050 0.180 0.000 0.882 113 N CB 1.399 39.939 38.487 0.088 0.000 1.066 113 N HN 0.027 nan 8.380 nan 0.000 0.465 114 V N 2.374 122.424 119.914 0.227 0.000 2.324 114 V HA -0.282 3.839 4.120 0.001 0.000 0.250 114 V C 2.266 178.456 176.094 0.160 0.000 1.060 114 V CA 1.669 64.097 62.300 0.213 0.000 1.042 114 V CB -0.298 31.615 31.823 0.149 0.000 0.650 114 V HN 0.613 nan 8.190 nan 0.000 0.450 115 Q N -0.546 119.316 119.800 0.102 0.000 2.084 115 Q HA -0.208 4.133 4.340 0.001 0.000 0.202 115 Q C 2.077 178.110 176.000 0.056 0.000 0.978 115 Q CA 1.661 57.503 55.803 0.066 0.000 0.844 115 Q CB -0.565 28.198 28.738 0.042 0.000 0.898 115 Q HN 0.659 nan 8.270 nan 0.000 0.426 116 D N -0.221 120.200 120.400 0.034 0.000 2.117 116 D HA -0.131 4.510 4.640 0.001 0.000 0.197 116 D C 1.873 178.147 176.300 -0.043 0.000 0.987 116 D CA 1.131 55.106 54.000 -0.041 0.000 0.829 116 D CB -0.308 40.420 40.800 -0.120 0.000 0.961 116 D HN 0.439 nan 8.370 nan 0.000 0.460 117 H N 0.006 119.122 119.070 0.076 0.000 2.387 117 H HA 0.049 4.606 4.556 0.001 0.000 0.299 117 H C 2.239 177.645 175.328 0.130 0.000 1.090 117 H CA 0.654 56.791 56.048 0.148 0.000 1.332 117 H CB -0.021 29.842 29.762 0.169 0.000 1.386 117 H HN 0.044 nan 8.280 nan 0.000 0.516 118 L N 0.259 121.596 121.223 0.190 0.000 2.093 118 L HA -0.183 4.157 4.340 0.001 0.000 0.208 118 L C 2.148 179.075 176.870 0.095 0.000 1.085 118 L CA 1.319 56.225 54.840 0.110 0.000 0.755 118 L CB -0.197 41.899 42.059 0.061 0.000 0.904 118 L HN 0.236 nan 8.230 nan 0.000 0.435 119 K N -0.492 119.954 120.400 0.076 0.000 2.057 119 K HA -0.143 4.178 4.320 0.001 0.000 0.206 119 K C 2.084 178.729 176.600 0.074 0.000 1.050 119 K CA 0.986 57.308 56.287 0.058 0.000 0.935 119 K CB 0.006 32.521 32.500 0.025 0.000 0.715 119 K HN 0.184 nan 8.250 nan 0.000 0.439 120 E N 0.938 121.186 120.200 0.079 0.000 2.106 120 E HA -0.139 4.212 4.350 0.001 0.000 0.192 120 E C 2.101 178.864 176.600 0.272 0.000 0.984 120 E CA 0.940 57.401 56.400 0.102 0.000 0.806 120 E CB -0.118 29.549 29.700 -0.055 0.000 0.750 120 E HN 0.303 nan 8.360 nan 0.000 0.458 121 L N 0.452 121.865 121.223 0.315 0.000 2.056 121 L HA -0.124 4.217 4.340 0.001 0.000 0.207 121 L C 2.554 179.576 176.870 0.252 0.000 1.078 121 L CA 1.086 56.109 54.840 0.306 0.000 0.749 121 L CB -0.513 41.647 42.059 0.168 0.000 0.901 121 L HN 0.051 nan 8.230 nan 0.000 0.433 122 A N -0.063 122.847 122.820 0.150 0.000 1.902 122 A HA -0.235 4.086 4.320 0.001 0.000 0.217 122 A C 1.920 179.595 177.584 0.152 0.000 1.181 122 A CA 1.972 54.087 52.037 0.130 0.000 0.623 122 A CB -0.528 18.525 19.000 0.088 0.000 0.818 122 A HN 0.354 nan 8.150 nan 0.000 0.443 123 D N -0.410 120.068 120.400 0.130 0.000 2.104 123 D HA -0.143 4.498 4.640 0.001 0.000 0.194 123 D C 2.204 178.572 176.300 0.114 0.000 0.994 123 D CA 1.422 55.483 54.000 0.103 0.000 0.830 123 D CB -0.308 40.537 40.800 0.076 0.000 0.959 123 D HN 0.483 nan 8.370 nan 0.000 0.452 124 R N -0.801 119.795 120.500 0.161 0.000 2.093 124 R HA -0.039 4.302 4.340 0.001 0.000 0.224 124 R C 2.338 178.680 176.300 0.070 0.000 1.101 124 R CA 0.466 56.635 56.100 0.116 0.000 0.979 124 R CB -0.291 30.097 30.300 0.147 0.000 0.877 124 R HN 0.224 nan 8.270 nan 0.000 0.441 125 Y N 0.769 121.073 120.300 0.007 0.000 2.256 125 Y HA -0.190 4.362 4.550 0.002 0.000 0.288 125 Y C 2.426 178.302 175.900 -0.040 0.000 1.155 125 Y CA 1.322 59.404 58.100 -0.029 0.000 1.203 125 Y CB -0.350 38.117 38.460 0.012 0.000 0.980 125 Y HN 0.125 nan 8.280 nan 0.000 0.530 126 A N -0.856 122.042 122.820 0.131 0.000 1.897 126 A HA -0.094 4.227 4.320 0.001 0.000 0.215 126 A C 2.415 180.004 177.584 0.008 0.000 1.181 126 A CA 1.484 53.559 52.037 0.063 0.000 0.620 126 A CB -1.123 17.917 19.000 0.066 0.000 0.821 126 A HN 0.208 nan 8.150 nan 0.000 0.443 127 V N -0.130 119.785 119.914 0.001 0.000 2.252 127 V HA -0.284 3.837 4.120 0.001 0.000 0.249 127 V C 2.586 178.640 176.094 -0.066 0.000 1.056 127 V CA 2.308 64.592 62.300 -0.027 0.000 1.022 127 V CB -0.877 30.933 31.823 -0.020 0.000 0.641 127 V HN 0.379 nan 8.190 nan 0.000 0.445 128 V N 0.010 119.851 119.914 -0.122 0.000 2.358 128 V HA -0.217 3.904 4.120 0.001 0.000 0.246 128 V C 2.636 178.636 176.094 -0.157 0.000 1.047 128 V CA 1.911 64.095 62.300 -0.194 0.000 1.035 128 V CB -1.106 30.472 31.823 -0.409 0.000 0.658 128 V HN 0.564 nan 8.190 nan 0.000 0.452 129 A N 0.440 123.181 122.820 -0.131 0.000 1.873 129 A HA -0.193 4.127 4.320 0.001 0.000 0.215 129 A C 2.059 179.601 177.584 -0.070 0.000 1.186 129 A CA 1.921 53.900 52.037 -0.096 0.000 0.616 129 A CB -0.610 18.360 19.000 -0.050 0.000 0.823 129 A HN 0.568 nan 8.150 nan 0.000 0.442 130 N N -0.107 118.561 118.700 -0.052 0.000 2.270 130 N HA -0.113 4.628 4.740 0.001 0.000 0.181 130 N C 1.350 176.825 175.510 -0.059 0.000 1.016 130 N CA 1.562 54.585 53.050 -0.045 0.000 0.870 130 N CB -0.354 38.116 38.487 -0.029 0.000 0.979 130 N HN 0.669 nan 8.380 nan 0.000 0.431 131 D N 0.060 120.419 120.400 -0.068 0.000 2.120 131 D HA -0.042 4.599 4.640 0.001 0.000 0.202 131 D C 1.850 178.073 176.300 -0.128 0.000 0.972 131 D CA 0.324 54.274 54.000 -0.084 0.000 0.837 131 D CB 0.040 40.795 40.800 -0.075 0.000 0.989 131 D HN -0.085 nan 8.370 nan 0.000 0.469 132 V N 0.380 120.222 119.914 -0.120 0.000 2.490 132 V HA -0.153 3.968 4.120 0.001 0.000 0.250 132 V C 2.388 178.382 176.094 -0.168 0.000 1.061 132 V CA 1.777 63.963 62.300 -0.189 0.000 1.064 132 V CB -0.445 31.353 31.823 -0.042 0.000 0.670 132 V HN 0.179 nan 8.190 nan 0.000 0.461 133 R N -0.260 120.180 120.500 -0.101 0.000 2.081 133 R HA -0.167 4.173 4.340 0.001 0.000 0.235 133 R C 2.364 178.623 176.300 -0.068 0.000 1.131 133 R CA 1.882 57.939 56.100 -0.071 0.000 0.960 133 R CB -0.156 30.108 30.300 -0.059 0.000 0.856 133 R HN 0.487 nan 8.270 nan 0.000 0.436 134 K N -0.382 119.969 120.400 -0.081 0.000 2.155 134 K HA -0.013 4.308 4.320 0.001 0.000 0.203 134 K C 1.959 178.509 176.600 -0.083 0.000 1.052 134 K CA 1.040 57.286 56.287 -0.068 0.000 0.948 134 K CB 0.001 32.464 32.500 -0.061 0.000 0.728 134 K HN 0.178 nan 8.250 nan 0.000 0.448 135 A N 1.444 124.161 122.820 -0.173 0.000 2.019 135 A HA -0.145 4.175 4.320 0.001 0.000 0.219 135 A C 2.032 179.607 177.584 -0.014 0.000 1.164 135 A CA 1.145 53.036 52.037 -0.243 0.000 0.644 135 A CB -0.627 17.932 19.000 -0.736 0.000 0.805 135 A HN 0.182 nan 8.150 nan 0.000 0.449 136 I N -0.241 120.356 120.570 0.045 0.000 2.145 136 I HA -0.292 3.879 4.170 0.001 0.000 0.244 136 I C 2.579 178.764 176.117 0.113 0.000 1.075 136 I CA 1.524 62.927 61.300 0.173 0.000 1.332 136 I CB -0.474 37.577 38.000 0.085 0.000 1.033 136 I HN 0.398 nan 8.210 nan 0.000 0.410 137 G N -0.414 108.415 108.800 0.049 0.000 2.551 137 G HA2 -0.107 3.854 3.960 0.001 0.000 0.216 137 G HA3 -0.107 3.854 3.960 0.001 0.000 0.216 137 G C 1.467 176.387 174.900 0.033 0.000 1.137 137 G CA 0.135 45.253 45.100 0.030 0.000 0.798 137 G HN 0.409 nan 8.290 nan 0.000 0.536 138 E N 0.434 120.658 120.200 0.040 0.000 2.208 138 E HA 0.185 4.536 4.350 0.001 0.000 0.193 138 E C 1.531 178.173 176.600 0.070 0.000 0.988 138 E CA 0.114 56.538 56.400 0.040 0.000 0.828 138 E CB 0.087 29.799 29.700 0.021 0.000 0.763 138 E HN 0.362 nan 8.360 nan 0.000 0.478 139 A N 1.536 124.429 122.820 0.122 0.000 2.488 139 A HA 0.025 4.345 4.320 0.001 0.000 0.249 139 A C 0.926 178.536 177.584 0.043 0.000 1.083 139 A CA -0.090 52.016 52.037 0.116 0.000 0.768 139 A CB 0.445 19.534 19.000 0.149 0.000 1.017 139 A HN -0.057 nan 8.150 nan 0.000 0.496 140 K N 1.206 121.618 120.400 0.020 0.000 2.262 140 K HA -0.011 4.310 4.320 0.001 0.000 0.200 140 K C -0.075 176.515 176.600 -0.016 0.000 1.049 140 K CA 0.582 56.870 56.287 0.002 0.000 0.979 140 K CB -0.096 32.404 32.500 0.001 0.000 0.773 140 K HN 0.860 nan 8.250 nan 0.000 0.474 141 D N 1.224 121.605 120.400 -0.031 0.000 2.325 141 D HA 0.034 4.674 4.640 0.001 0.000 0.251 141 D C 0.542 176.798 176.300 -0.073 0.000 1.196 141 D CA 0.116 54.082 54.000 -0.057 0.000 0.866 141 D CB 1.090 41.844 40.800 -0.078 0.000 1.101 141 D HN -0.072 nan 8.370 nan 0.000 0.476 142 E N 1.889 122.052 120.200 -0.061 0.000 2.110 142 E HA -0.140 4.211 4.350 0.001 0.000 0.193 142 E C 1.056 177.603 176.600 -0.088 0.000 0.988 142 E CA 0.977 57.340 56.400 -0.060 0.000 0.804 142 E CB 0.164 29.837 29.700 -0.045 0.000 0.745 142 E HN 0.527 nan 8.360 nan 0.000 0.458 143 D N -0.278 120.063 120.400 -0.099 0.000 2.123 143 D HA -0.126 4.515 4.640 0.001 0.000 0.196 143 D C 1.853 178.038 176.300 -0.191 0.000 0.992 143 D CA 1.457 55.385 54.000 -0.120 0.000 0.833 143 D CB -0.447 40.288 40.800 -0.108 0.000 0.954 143 D HN 0.140 nan 8.370 nan 0.000 0.455 144 T N 0.504 114.908 114.554 -0.250 0.000 2.777 144 T HA -0.068 4.283 4.350 0.001 0.000 0.266 144 T C 2.004 176.369 174.700 -0.559 0.000 1.040 144 T CA 1.325 63.136 62.100 -0.481 0.000 1.141 144 T CB -0.259 68.335 68.868 -0.456 0.000 0.868 144 T HN 0.188 nan 8.240 nan 0.000 0.444 145 A N 1.603 124.274 122.820 -0.248 0.000 1.940 145 A HA -0.178 4.143 4.320 0.001 0.000 0.219 145 A C 2.081 179.621 177.584 -0.073 0.000 1.176 145 A CA 2.140 54.128 52.037 -0.081 0.000 0.631 145 A CB -0.831 18.162 19.000 -0.012 0.000 0.814 145 A HN 0.522 nan 8.150 nan 0.000 0.446 146 D N -0.332 120.004 120.400 -0.108 0.000 2.117 146 D HA -0.112 4.528 4.640 0.001 0.000 0.197 146 D C 1.706 177.956 176.300 -0.082 0.000 0.987 146 D CA 1.319 55.275 54.000 -0.074 0.000 0.829 146 D CB -0.217 40.541 40.800 -0.070 0.000 0.961 146 D HN 0.481 nan 8.370 nan 0.000 0.460 147 I N -0.281 120.187 120.570 -0.170 0.000 2.163 147 I HA -0.269 3.902 4.170 0.001 0.000 0.243 147 I C 1.723 177.803 176.117 -0.061 0.000 1.085 147 I CA 0.712 61.915 61.300 -0.161 0.000 1.347 147 I CB -0.258 37.561 38.000 -0.302 0.000 1.044 147 I HN 0.056 nan 8.210 nan 0.000 0.408 148 F N 0.715 120.607 119.950 -0.096 0.000 2.234 148 F HA -0.139 4.389 4.527 0.001 0.000 0.299 148 F C 2.703 178.436 175.800 -0.111 0.000 1.087 148 F CA 1.143 59.073 58.000 -0.117 0.000 1.340 148 F CB -1.662 37.285 39.000 -0.088 0.000 1.031 148 F HN 0.039 nan 8.300 nan 0.000 0.500 149 T N -0.096 114.514 114.554 0.093 0.000 2.777 149 T HA -0.094 4.257 4.350 0.001 0.000 0.266 149 T C 2.356 177.037 174.700 -0.031 0.000 1.040 149 T CA 1.268 63.379 62.100 0.018 0.000 1.141 149 T CB -0.582 68.289 68.868 0.004 0.000 0.868 149 T HN 0.233 nan 8.240 nan 0.000 0.444 150 A N 1.554 124.360 122.820 -0.023 0.000 1.902 150 A HA 0.132 4.453 4.320 0.001 0.000 0.217 150 A C 2.636 180.104 177.584 -0.194 0.000 1.181 150 A CA 1.862 53.886 52.037 -0.021 0.000 0.623 150 A CB -1.109 17.940 19.000 0.082 0.000 0.818 150 A HN 0.502 nan 8.150 nan 0.000 0.443 151 A N -0.808 121.811 122.820 -0.334 0.000 1.902 151 A HA -0.099 4.222 4.320 0.001 0.000 0.217 151 A C 2.501 179.888 177.584 -0.327 0.000 1.181 151 A CA 2.190 53.815 52.037 -0.686 0.000 0.623 151 A CB -0.955 17.834 19.000 -0.352 0.000 0.818 151 A HN 0.620 nan 8.150 nan 0.000 0.443 152 S N -0.678 114.927 115.700 -0.158 0.000 2.383 152 S HA -0.173 4.298 4.470 0.001 0.000 0.227 152 S C 2.171 176.662 174.600 -0.182 0.000 1.026 152 S CA 1.372 59.496 58.200 -0.127 0.000 0.981 152 S CB -0.354 62.803 63.200 -0.072 0.000 0.818 152 S HN 0.600 nan 8.310 nan 0.000 0.472 153 R N 0.526 120.918 120.500 -0.179 0.000 2.081 153 R HA -0.062 4.279 4.340 0.001 0.000 0.235 153 R C 1.986 178.106 176.300 -0.300 0.000 1.131 153 R CA 1.703 57.693 56.100 -0.184 0.000 0.960 153 R CB -0.399 29.828 30.300 -0.122 0.000 0.856 153 R HN 0.423 nan 8.270 nan 0.000 0.436 154 D N 0.351 120.508 120.400 -0.405 0.000 2.097 154 D HA -0.112 4.528 4.640 0.001 0.000 0.197 154 D C 1.934 177.558 176.300 -1.126 0.000 0.984 154 D CA 0.798 54.315 54.000 -0.805 0.000 0.826 154 D CB -0.056 40.350 40.800 -0.657 0.000 0.973 154 D HN 0.041 nan 8.370 nan 0.000 0.460 155 L N 1.046 121.893 121.223 -0.625 0.000 2.042 155 L HA -0.184 4.157 4.340 0.001 0.000 0.210 155 L C 1.778 178.505 176.870 -0.237 0.000 1.076 155 L CA 1.605 56.215 54.840 -0.385 0.000 0.749 155 L CB -0.830 41.088 42.059 -0.234 0.000 0.893 155 L HN 0.017 nan 8.230 nan 0.000 0.432 156 D N -0.338 119.932 120.400 -0.217 0.000 2.117 156 D HA -0.197 4.444 4.640 0.001 0.000 0.197 156 D C 2.164 178.424 176.300 -0.068 0.000 0.987 156 D CA 1.049 54.983 54.000 -0.110 0.000 0.829 156 D CB 0.023 40.758 40.800 -0.109 0.000 0.961 156 D HN 0.217 nan 8.370 nan 0.000 0.460 157 K N -0.243 120.042 120.400 -0.193 0.000 2.032 157 K HA -0.148 4.173 4.320 0.001 0.000 0.209 157 K C 1.921 178.432 176.600 -0.148 0.000 1.048 157 K CA 1.029 57.236 56.287 -0.134 0.000 0.927 157 K CB -0.142 32.180 32.500 -0.296 0.000 0.712 157 K HN -0.010 nan 8.250 nan 0.000 0.441 158 F N 1.078 120.793 119.950 -0.392 0.000 2.171 158 F HA -0.127 4.400 4.527 0.001 0.000 0.300 158 F C 2.148 177.801 175.800 -0.245 0.000 1.090 158 F CA 0.468 58.085 58.000 -0.638 0.000 1.293 158 F CB -1.105 37.283 39.000 -1.020 0.000 1.013 158 F HN 0.092 nan 8.300 nan 0.000 0.486 159 L N -0.625 120.667 121.223 0.115 0.000 2.046 159 L HA -0.185 4.155 4.340 0.001 0.000 0.208 159 L C 2.254 179.246 176.870 0.202 0.000 1.077 159 L CA 1.637 56.561 54.840 0.141 0.000 0.747 159 L CB -1.068 41.078 42.059 0.146 0.000 0.896 159 L HN 0.303 nan 8.230 nan 0.000 0.432 160 W N -0.532 120.799 121.300 0.052 0.000 2.381 160 W HA -0.220 4.440 4.660 0.001 0.000 0.301 160 W C 2.141 178.823 176.519 0.272 0.000 1.205 160 W CA 1.255 58.666 57.345 0.109 0.000 1.285 160 W CB -0.696 28.798 29.460 0.056 0.000 1.133 160 W HN 0.139 nan 8.180 nan 0.000 0.521 161 F N 0.788 120.611 119.950 -0.213 0.000 2.126 161 F HA -0.192 4.337 4.527 0.003 0.000 0.299 161 F C 2.341 178.046 175.800 -0.158 0.000 1.096 161 F CA 1.427 59.230 58.000 -0.328 0.000 1.255 161 F CB -1.411 37.598 39.000 0.015 0.000 0.997 161 F HN -0.097 nan 8.300 nan 0.000 0.479 162 I N -0.193 120.471 120.570 0.156 0.000 2.163 162 I HA -0.267 3.904 4.170 0.001 0.000 0.240 162 I C 2.253 178.386 176.117 0.028 0.000 1.081 162 I CA 1.356 62.683 61.300 0.045 0.000 1.353 162 I CB -0.480 37.502 38.000 -0.029 0.000 1.054 162 I HN 0.092 nan 8.210 nan 0.000 0.407 163 E N 0.299 120.538 120.200 0.065 0.000 2.153 163 E HA -0.175 4.176 4.350 0.001 0.000 0.194 163 E C 2.203 178.834 176.600 0.052 0.000 0.988 163 E CA 1.391 57.837 56.400 0.076 0.000 0.811 163 E CB -0.079 29.698 29.700 0.128 0.000 0.746 163 E HN 0.368 nan 8.360 nan 0.000 0.466 164 S N 0.837 116.540 115.700 0.004 0.000 2.481 164 S HA -0.007 4.464 4.470 0.001 0.000 0.231 164 S C 1.358 175.921 174.600 -0.062 0.000 0.996 164 S CA 0.332 58.511 58.200 -0.034 0.000 0.942 164 S CB -0.002 63.096 63.200 -0.171 0.000 0.768 164 S HN 0.271 nan 8.310 nan 0.000 0.520 165 N N 0.934 119.591 118.700 -0.072 0.000 2.412 165 N HA 0.176 4.917 4.740 0.001 0.000 0.184 165 N C 0.053 175.548 175.510 -0.024 0.000 1.101 165 N CA 0.239 53.248 53.050 -0.068 0.000 0.881 165 N CB 0.257 38.688 38.487 -0.094 0.000 0.969 165 N HN 0.405 nan 8.380 nan 0.000 0.459 166 I N 1.901 122.470 120.570 -0.001 0.000 2.496 166 I HA 0.020 4.191 4.170 0.001 0.000 0.285 166 I C 0.876 177.002 176.117 0.016 0.000 1.080 166 I CA -0.055 61.255 61.300 0.016 0.000 1.404 166 I CB 0.752 38.770 38.000 0.029 0.000 1.403 166 I HN -0.089 nan 8.210 nan 0.000 0.539 167 E N 0.000 120.209 120.200 0.015 0.000 2.725 167 E HA 0.000 4.351 4.350 0.001 0.000 0.291 167 E CA 0.000 56.409 56.400 0.014 0.000 0.976 167 E CB 0.000 29.708 29.700 0.013 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440