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 2vzb_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKESVKILQG KLDVKSLIDQ LNAALSEEWL AYYQYWVGAL VVEGAMRADV DATA SEQUENCE QGEFEEHAEE ERHHAQLIAD RIIELEGVPV LDPKKWFELA RcKYDSPTAF DATA SEQUENCE DSVSLLNQNV SSERcAILRY QEIANFTNGK DYTTCDIAKH ILAEEEEHEQ DATA SEQUENCE DLQDYLTDIA RMKESFLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.595 177.584 0.018 0.000 1.274 2 A CA 0.000 52.048 52.037 0.018 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 K N 0.540 120.949 120.400 0.016 0.000 2.032 3 K HA -0.152 4.168 4.320 -0.001 0.000 0.209 3 K C 1.437 178.046 176.600 0.015 0.000 1.048 3 K CA 1.888 58.184 56.287 0.015 0.000 0.927 3 K CB 0.104 32.611 32.500 0.012 0.000 0.712 3 K HN 0.696 nan 8.250 nan 0.000 0.441 4 E N 0.407 120.616 120.200 0.014 0.000 2.106 4 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 4 E C 2.093 178.704 176.600 0.017 0.000 0.984 4 E CA 0.911 57.320 56.400 0.014 0.000 0.806 4 E CB -0.340 29.367 29.700 0.013 0.000 0.750 4 E HN 0.163 nan 8.360 nan 0.000 0.458 5 S N 0.409 116.121 115.700 0.020 0.000 2.368 5 S HA -0.111 4.359 4.470 -0.001 0.000 0.225 5 S C 2.166 176.780 174.600 0.024 0.000 1.030 5 S CA 1.199 59.414 58.200 0.024 0.000 0.999 5 S CB -0.118 63.098 63.200 0.026 0.000 0.844 5 S HN 0.061 nan 8.310 nan 0.000 0.459 6 V N 2.197 122.124 119.914 0.022 0.000 2.343 6 V HA -0.143 3.976 4.120 -0.001 0.000 0.247 6 V C 2.570 178.675 176.094 0.018 0.000 1.051 6 V CA 2.172 64.486 62.300 0.022 0.000 1.036 6 V CB -0.766 31.070 31.823 0.022 0.000 0.654 6 V HN 0.537 nan 8.190 nan 0.000 0.451 7 K N 0.126 120.536 120.400 0.016 0.000 2.034 7 K HA -0.236 4.084 4.320 -0.001 0.000 0.214 7 K C 2.069 178.676 176.600 0.012 0.000 1.051 7 K CA 2.194 58.489 56.287 0.013 0.000 0.931 7 K CB -0.327 32.181 32.500 0.012 0.000 0.715 7 K HN 0.434 nan 8.250 nan 0.000 0.446 8 I N 0.926 121.505 120.570 0.014 0.000 2.226 8 I HA -0.295 3.875 4.170 -0.001 0.000 0.245 8 I C 2.207 178.329 176.117 0.009 0.000 1.100 8 I CA 1.110 62.418 61.300 0.014 0.000 1.374 8 I CB -0.175 37.837 38.000 0.021 0.000 1.057 8 I HN 0.198 nan 8.210 nan 0.000 0.413 9 L N -0.173 121.057 121.223 0.011 0.000 2.156 9 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 9 L C 2.517 179.387 176.870 -0.001 0.000 1.095 9 L CA 1.098 55.939 54.840 0.002 0.000 0.770 9 L CB -0.517 41.549 42.059 0.013 0.000 0.914 9 L HN 0.272 nan 8.230 nan 0.000 0.439 10 Q N -0.172 119.633 119.800 0.008 0.000 2.297 10 Q HA -0.154 4.185 4.340 -0.001 0.000 0.208 10 Q C 2.202 178.200 176.000 -0.002 0.000 0.981 10 Q CA 1.238 57.046 55.803 0.008 0.000 0.876 10 Q CB -0.271 28.475 28.738 0.013 0.000 0.921 10 Q HN 0.605 nan 8.270 nan 0.000 0.446 11 G N 0.589 109.385 108.800 -0.007 0.000 2.534 11 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 11 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 11 G C 1.175 176.057 174.900 -0.029 0.000 1.128 11 G CA 0.380 45.472 45.100 -0.014 0.000 0.784 11 G HN 0.222 nan 8.290 nan 0.000 0.542 12 K N -0.891 119.484 120.400 -0.041 0.000 2.350 12 K HA 0.383 4.703 4.320 -0.001 0.000 0.196 12 K C 0.664 177.202 176.600 -0.102 0.000 1.084 12 K CA 0.182 56.426 56.287 -0.072 0.000 0.967 12 K CB 0.407 32.856 32.500 -0.085 0.000 0.950 12 K HN 0.414 nan 8.250 nan 0.000 0.512 13 L N -2.215 118.960 121.223 -0.080 0.000 2.720 13 L HA 0.515 4.854 4.340 -0.001 0.000 0.261 13 L C -1.737 175.131 176.870 -0.004 0.000 1.046 13 L CA -1.114 53.663 54.840 -0.106 0.000 0.886 13 L CB 1.666 43.613 42.059 -0.186 0.000 1.493 13 L HN -0.294 nan 8.230 nan 0.000 0.407 14 D N 0.973 121.407 120.400 0.057 0.000 2.416 14 D HA 0.231 4.870 4.640 -0.001 0.000 0.240 14 D C 0.906 177.335 176.300 0.215 0.000 1.250 14 D CA -0.006 54.086 54.000 0.154 0.000 0.967 14 D CB 1.187 42.117 40.800 0.217 0.000 1.059 14 D HN 0.451 nan 8.370 nan 0.000 0.512 15 V N 4.425 124.413 119.914 0.123 0.000 2.427 15 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 15 V C 2.504 178.642 176.094 0.073 0.000 1.051 15 V CA 1.490 63.852 62.300 0.102 0.000 1.048 15 V CB -0.422 31.438 31.823 0.061 0.000 0.666 15 V HN 0.535 nan 8.190 nan 0.000 0.456 16 K N 0.054 120.489 120.400 0.059 0.000 2.032 16 K HA -0.230 4.090 4.320 -0.001 0.000 0.209 16 K C 2.527 179.135 176.600 0.012 0.000 1.048 16 K CA 1.860 58.166 56.287 0.033 0.000 0.927 16 K CB -0.343 32.175 32.500 0.030 0.000 0.712 16 K HN 0.412 nan 8.250 nan 0.000 0.441 17 S N 0.487 116.201 115.700 0.024 0.000 2.368 17 S HA -0.143 4.327 4.470 -0.001 0.000 0.225 17 S C 1.911 176.404 174.600 -0.179 0.000 1.030 17 S CA 1.128 59.292 58.200 -0.060 0.000 0.999 17 S CB -0.340 62.851 63.200 -0.016 0.000 0.844 17 S HN 0.353 nan 8.310 nan 0.000 0.459 18 L N 1.894 123.055 121.223 -0.104 0.000 2.012 18 L HA -0.024 4.316 4.340 -0.001 0.000 0.210 18 L C 2.097 178.921 176.870 -0.076 0.000 1.073 18 L CA 1.844 56.614 54.840 -0.117 0.000 0.748 18 L CB -0.834 41.282 42.059 0.095 0.000 0.891 18 L HN 0.445 nan 8.230 nan 0.000 0.431 19 I N -0.400 120.156 120.570 -0.024 0.000 2.163 19 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 19 I C 2.110 178.210 176.117 -0.028 0.000 1.085 19 I CA 1.516 62.809 61.300 -0.011 0.000 1.347 19 I CB -0.598 37.406 38.000 0.007 0.000 1.044 19 I HN 0.310 nan 8.210 nan 0.000 0.408 20 D N 0.534 120.905 120.400 -0.048 0.000 2.123 20 D HA -0.208 4.431 4.640 -0.001 0.000 0.196 20 D C 2.265 178.520 176.300 -0.075 0.000 0.992 20 D CA 1.272 55.241 54.000 -0.053 0.000 0.833 20 D CB -0.327 40.437 40.800 -0.061 0.000 0.954 20 D HN 0.436 nan 8.370 nan 0.000 0.455 21 Q N -0.072 119.650 119.800 -0.131 0.000 2.096 21 Q HA -0.087 4.253 4.340 -0.001 0.000 0.204 21 Q C 2.516 178.462 176.000 -0.089 0.000 0.982 21 Q CA 0.735 56.447 55.803 -0.151 0.000 0.850 21 Q CB -0.106 28.479 28.738 -0.255 0.000 0.901 21 Q HN 0.321 nan 8.270 nan 0.000 0.422 22 L N 0.625 121.818 121.223 -0.051 0.000 2.046 22 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 22 L C 2.046 178.931 176.870 0.025 0.000 1.077 22 L CA 0.719 55.562 54.840 0.006 0.000 0.747 22 L CB -0.402 41.671 42.059 0.023 0.000 0.896 22 L HN 0.281 nan 8.230 nan 0.000 0.432 23 N N -0.035 118.674 118.700 0.015 0.000 2.331 23 N HA -0.092 4.648 4.740 -0.001 0.000 0.180 23 N C 1.800 177.330 175.510 0.033 0.000 1.019 23 N CA 1.282 54.354 53.050 0.037 0.000 0.881 23 N CB 0.017 38.523 38.487 0.032 0.000 0.972 23 N HN 0.303 nan 8.380 nan 0.000 0.435 24 A N 0.977 123.796 122.820 -0.000 0.000 1.873 24 A HA 0.073 4.393 4.320 -0.001 0.000 0.215 24 A C 2.378 179.951 177.584 -0.020 0.000 1.186 24 A CA 1.677 53.707 52.037 -0.012 0.000 0.616 24 A CB -0.806 18.169 19.000 -0.043 0.000 0.823 24 A HN 0.274 nan 8.150 nan 0.000 0.442 25 A N -0.310 122.489 122.820 -0.035 0.000 1.883 25 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 25 A C 2.147 179.772 177.584 0.068 0.000 1.186 25 A CA 1.908 53.935 52.037 -0.015 0.000 0.624 25 A CB -0.727 18.281 19.000 0.013 0.000 0.822 25 A HN 0.705 nan 8.150 nan 0.000 0.444 26 L N 0.189 121.462 121.223 0.082 0.000 2.012 26 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 26 L C 2.549 179.465 176.870 0.077 0.000 1.073 26 L CA 2.692 57.608 54.840 0.126 0.000 0.748 26 L CB -0.942 41.207 42.059 0.151 0.000 0.891 26 L HN 0.323 nan 8.230 nan 0.000 0.431 27 S N -0.342 115.358 115.700 -0.000 0.000 2.365 27 S HA -0.251 4.219 4.470 -0.001 0.000 0.225 27 S C 1.778 176.251 174.600 -0.213 0.000 1.039 27 S CA 1.755 59.848 58.200 -0.178 0.000 1.033 27 S CB -0.426 62.784 63.200 0.017 0.000 0.887 27 S HN 0.573 nan 8.310 nan 0.000 0.447 28 E N 0.634 120.799 120.200 -0.060 0.000 2.110 28 E HA -0.142 4.207 4.350 -0.001 0.000 0.193 28 E C 2.250 178.855 176.600 0.008 0.000 0.988 28 E CA 0.908 57.299 56.400 -0.014 0.000 0.804 28 E CB -0.058 29.645 29.700 0.005 0.000 0.745 28 E HN 0.380 nan 8.360 nan 0.000 0.458 29 E N -0.001 120.212 120.200 0.022 0.000 2.051 29 E HA -0.189 4.161 4.350 -0.001 0.000 0.192 29 E C 1.779 178.330 176.600 -0.082 0.000 0.991 29 E CA 0.965 57.373 56.400 0.012 0.000 0.799 29 E CB -0.327 29.371 29.700 -0.003 0.000 0.748 29 E HN 0.421 nan 8.360 nan 0.000 0.449 30 W N 1.204 122.325 121.300 -0.298 0.000 2.363 30 W HA -0.071 4.588 4.660 -0.001 0.000 0.296 30 W C 2.328 178.620 176.519 -0.378 0.000 1.212 30 W CA 0.658 57.720 57.345 -0.472 0.000 1.260 30 W CB -0.405 28.259 29.460 -1.326 0.000 1.131 30 W HN 0.030 nan 8.180 nan 0.000 0.530 31 L N -0.601 120.540 121.223 -0.137 0.000 2.044 31 L HA -0.141 4.198 4.340 -0.001 0.000 0.205 31 L C 2.652 179.699 176.870 0.295 0.000 1.075 31 L CA 1.222 56.153 54.840 0.150 0.000 0.747 31 L CB -1.348 40.831 42.059 0.199 0.000 0.903 31 L HN -0.047 nan 8.230 nan 0.000 0.435 32 A N -0.513 122.406 122.820 0.164 0.000 1.908 32 A HA -0.294 4.025 4.320 -0.001 0.000 0.218 32 A C 2.241 179.973 177.584 0.246 0.000 1.181 32 A CA 1.686 53.799 52.037 0.128 0.000 0.627 32 A CB -0.924 18.156 19.000 0.134 0.000 0.818 32 A HN 0.476 nan 8.150 nan 0.000 0.445 33 Y N -0.899 119.457 120.300 0.094 0.000 2.070 33 Y HA -0.294 4.255 4.550 -0.001 0.000 0.280 33 Y C 2.200 178.231 175.900 0.218 0.000 1.148 33 Y CA 1.778 59.929 58.100 0.085 0.000 1.125 33 Y CB -1.288 37.062 38.460 -0.182 0.000 0.975 33 Y HN 0.423 nan 8.280 nan 0.000 0.492 34 Y N 1.093 121.413 120.300 0.034 0.000 2.181 34 Y HA -0.265 4.285 4.550 -0.001 0.000 0.288 34 Y C 2.899 178.980 175.900 0.301 0.000 1.146 34 Y CA 2.354 60.494 58.100 0.066 0.000 1.164 34 Y CB -0.672 37.847 38.460 0.098 0.000 0.982 34 Y HN 0.383 nan 8.280 nan 0.000 0.515 35 Q N -1.210 118.835 119.800 0.408 0.000 2.030 35 Q HA -0.280 4.059 4.340 -0.001 0.000 0.204 35 Q C 1.971 177.904 176.000 -0.112 0.000 0.986 35 Q CA 2.271 58.142 55.803 0.113 0.000 0.843 35 Q CB -0.495 28.140 28.738 -0.172 0.000 0.904 35 Q HN 0.577 nan 8.270 nan 0.000 0.420 36 Y N -1.135 119.117 120.300 -0.081 0.000 2.181 36 Y HA -0.243 4.307 4.550 -0.001 0.000 0.288 36 Y C 1.899 177.752 175.900 -0.078 0.000 1.146 36 Y CA 1.420 59.403 58.100 -0.195 0.000 1.164 36 Y CB -0.756 37.678 38.460 -0.043 0.000 0.982 36 Y HN 0.388 nan 8.280 nan 0.000 0.515 37 W N -0.715 120.569 121.300 -0.027 0.000 2.355 37 W HA -0.176 4.483 4.660 -0.001 0.000 0.309 37 W C 2.442 178.826 176.519 -0.225 0.000 1.206 37 W CA 2.030 59.293 57.345 -0.135 0.000 1.284 37 W CB -0.587 28.701 29.460 -0.286 0.000 1.145 37 W HN -0.155 nan 8.180 nan 0.000 0.502 38 V N 0.856 120.657 119.914 -0.187 0.000 2.488 38 V HA -0.029 4.090 4.120 -0.001 0.000 0.246 38 V C 2.237 178.177 176.094 -0.256 0.000 1.046 38 V CA 2.222 64.336 62.300 -0.311 0.000 1.053 38 V CB -1.102 30.602 31.823 -0.198 0.000 0.679 38 V HN 0.299 nan 8.190 nan 0.000 0.458 39 G N -0.321 108.370 108.800 -0.180 0.000 2.440 39 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.218 39 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.218 39 G C 1.774 176.709 174.900 0.058 0.000 1.154 39 G CA 1.110 46.130 45.100 -0.133 0.000 0.767 39 G HN 0.697 nan 8.290 nan 0.000 0.552 40 A N 0.479 123.347 122.820 0.081 0.000 1.940 40 A HA 0.065 4.384 4.320 -0.001 0.000 0.219 40 A C 2.426 179.906 177.584 -0.173 0.000 1.176 40 A CA 1.365 53.429 52.037 0.044 0.000 0.631 40 A CB -0.402 18.575 19.000 -0.038 0.000 0.814 40 A HN 0.371 nan 8.150 nan 0.000 0.446 41 L N -0.452 120.577 121.223 -0.323 0.000 2.201 41 L HA -0.116 4.224 4.340 -0.001 0.000 0.212 41 L C 2.223 178.904 176.870 -0.315 0.000 1.105 41 L CA 1.362 55.982 54.840 -0.367 0.000 0.775 41 L CB -0.101 41.656 42.059 -0.503 0.000 0.913 41 L HN 0.491 nan 8.230 nan 0.000 0.440 42 V N -5.273 114.422 119.914 -0.365 0.000 3.604 42 V HA 0.224 4.344 4.120 -0.001 0.000 0.277 42 V C 1.027 176.900 176.094 -0.369 0.000 1.399 42 V CA -0.380 61.587 62.300 -0.554 0.000 1.034 42 V CB 0.293 31.374 31.823 -1.238 0.000 0.824 42 V HN -0.026 nan 8.190 nan 0.000 0.439 43 V N 2.642 122.447 119.914 -0.181 0.000 2.720 43 V HA 0.225 4.345 4.120 -0.001 0.000 0.307 43 V C 0.034 176.089 176.094 -0.065 0.000 1.071 43 V CA 0.863 63.125 62.300 -0.062 0.000 1.199 43 V CB 0.521 32.317 31.823 -0.046 0.000 0.900 43 V HN 0.809 nan 8.190 nan 0.000 0.494 44 E N 4.087 124.281 120.200 -0.011 0.000 2.408 44 E HA 0.715 5.065 4.350 -0.001 0.000 0.275 44 E C 0.075 176.662 176.600 -0.022 0.000 0.935 44 E CA -0.251 56.143 56.400 -0.010 0.000 0.775 44 E CB 2.075 31.804 29.700 0.049 0.000 1.277 44 E HN 1.195 nan 8.360 nan 0.000 0.455 45 G N 0.880 109.658 108.800 -0.036 0.000 2.443 45 G HA2 0.016 3.975 3.960 -0.001 0.000 0.209 45 G HA3 0.016 3.975 3.960 -0.001 0.000 0.209 45 G C -0.575 174.285 174.900 -0.068 0.000 1.176 45 G CA -0.498 44.578 45.100 -0.039 0.000 1.074 45 G HN 0.837 nan 8.290 nan 0.000 0.577 46 A N -0.469 122.308 122.820 -0.071 0.000 2.548 46 A HA 0.558 4.877 4.320 -0.001 0.000 0.247 46 A C 1.518 179.030 177.584 -0.120 0.000 1.067 46 A CA 1.600 53.585 52.037 -0.087 0.000 0.757 46 A CB -0.711 18.238 19.000 -0.085 0.000 0.996 46 A HN 1.880 nan 8.150 nan 0.000 0.504 47 M N 0.797 120.329 119.600 -0.113 0.000 2.576 47 M HA -0.229 4.250 4.480 -0.001 0.000 0.200 47 M C 1.579 177.735 176.300 -0.240 0.000 0.487 47 M CA 0.917 56.129 55.300 -0.147 0.000 0.553 47 M CB -1.162 31.360 32.600 -0.130 0.000 2.042 47 M HN 0.927 nan 8.290 nan 0.000 0.758 48 R N 1.149 121.532 120.500 -0.195 0.000 2.083 48 R HA -0.104 4.236 4.340 -0.001 0.000 0.237 48 R C 1.965 178.108 176.300 -0.261 0.000 1.137 48 R CA 2.361 58.323 56.100 -0.229 0.000 0.951 48 R CB -0.308 29.901 30.300 -0.151 0.000 0.851 48 R HN 0.633 nan 8.270 nan 0.000 0.434 49 A N 1.522 124.228 122.820 -0.189 0.000 1.883 49 A HA -0.197 4.123 4.320 -0.001 0.000 0.217 49 A C 1.859 179.318 177.584 -0.209 0.000 1.186 49 A CA 1.964 53.900 52.037 -0.168 0.000 0.624 49 A CB -0.598 18.337 19.000 -0.108 0.000 0.822 49 A HN 0.415 nan 8.150 nan 0.000 0.444 50 D N -0.292 119.976 120.400 -0.220 0.000 2.097 50 D HA -0.110 4.530 4.640 -0.001 0.000 0.195 50 D C 2.124 178.126 176.300 -0.496 0.000 0.989 50 D CA 1.620 55.477 54.000 -0.238 0.000 0.827 50 D CB -0.490 40.242 40.800 -0.113 0.000 0.966 50 D HN 0.235 nan 8.370 nan 0.000 0.456 51 V N 0.930 120.374 119.914 -0.783 0.000 2.358 51 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 51 V C 2.628 178.122 176.094 -1.000 0.000 1.047 51 V CA 1.623 63.264 62.300 -1.098 0.000 1.035 51 V CB -0.559 30.643 31.823 -1.034 0.000 0.658 51 V HN 0.197 nan 8.190 nan 0.000 0.452 52 Q N 0.263 119.675 119.800 -0.648 0.000 2.061 52 Q HA -0.176 4.164 4.340 -0.001 0.000 0.204 52 Q C 2.272 178.101 176.000 -0.285 0.000 0.984 52 Q CA 2.125 57.677 55.803 -0.419 0.000 0.846 52 Q CB -0.549 28.032 28.738 -0.263 0.000 0.902 52 Q HN 0.634 nan 8.270 nan 0.000 0.421 53 G N 0.775 109.418 108.800 -0.261 0.000 2.476 53 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.218 53 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.218 53 G C 1.247 176.037 174.900 -0.184 0.000 1.164 53 G CA 0.952 45.948 45.100 -0.174 0.000 0.768 53 G HN 0.370 nan 8.290 nan 0.000 0.560 54 E N 0.223 120.257 120.200 -0.277 0.000 2.077 54 E HA -0.082 4.268 4.350 -0.001 0.000 0.193 54 E C 2.338 178.681 176.600 -0.430 0.000 0.989 54 E CA 0.592 56.767 56.400 -0.374 0.000 0.800 54 E CB -0.348 29.127 29.700 -0.376 0.000 0.746 54 E HN 0.410 nan 8.360 nan 0.000 0.452 55 F N 1.778 121.497 119.950 -0.385 0.000 2.126 55 F HA -0.134 4.392 4.527 -0.000 0.000 0.299 55 F C 2.296 177.953 175.800 -0.238 0.000 1.096 55 F CA 0.924 58.762 58.000 -0.270 0.000 1.255 55 F CB -1.001 37.980 39.000 -0.031 0.000 0.997 55 F HN 0.091 nan 8.300 nan 0.000 0.479 56 E N -0.037 120.176 120.200 0.022 0.000 2.077 56 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 56 E C 2.070 178.667 176.600 -0.005 0.000 0.989 56 E CA 1.492 57.901 56.400 0.014 0.000 0.800 56 E CB -0.231 29.457 29.700 -0.020 0.000 0.746 56 E HN 0.489 nan 8.360 nan 0.000 0.452 57 E N -0.142 120.024 120.200 -0.056 0.000 2.072 57 E HA -0.168 4.182 4.350 -0.001 0.000 0.191 57 E C 2.017 178.612 176.600 -0.010 0.000 0.985 57 E CA 0.947 57.340 56.400 -0.013 0.000 0.801 57 E CB -0.116 29.595 29.700 0.019 0.000 0.750 57 E HN 0.468 nan 8.360 nan 0.000 0.452 58 H N -0.109 118.717 119.070 -0.406 0.000 2.357 58 H HA -0.037 4.518 4.556 -0.001 0.000 0.301 58 H C 2.244 177.266 175.328 -0.510 0.000 1.082 58 H CA 0.426 56.012 56.048 -0.769 0.000 1.342 58 H CB 0.042 28.811 29.762 -1.655 0.000 1.389 58 H HN 0.182 nan 8.280 nan 0.000 0.511 59 A N 1.575 124.301 122.820 -0.157 0.000 1.892 59 A HA -0.230 4.090 4.320 -0.001 0.000 0.218 59 A C 2.193 179.792 177.584 0.025 0.000 1.188 59 A CA 1.819 53.976 52.037 0.199 0.000 0.631 59 A CB -0.246 18.995 19.000 0.402 0.000 0.822 59 A HN 0.337 nan 8.150 nan 0.000 0.447 60 E N -0.072 120.114 120.200 -0.023 0.000 2.110 60 E HA -0.171 4.179 4.350 -0.001 0.000 0.193 60 E C 1.919 178.390 176.600 -0.215 0.000 0.988 60 E CA 1.372 57.698 56.400 -0.124 0.000 0.804 60 E CB -0.438 29.237 29.700 -0.040 0.000 0.745 60 E HN 0.803 nan 8.360 nan 0.000 0.458 61 E N 0.601 120.689 120.200 -0.187 0.000 2.106 61 E HA -0.148 4.202 4.350 -0.001 0.000 0.192 61 E C 1.920 178.116 176.600 -0.674 0.000 0.984 61 E CA 0.737 56.971 56.400 -0.276 0.000 0.806 61 E CB 0.086 29.729 29.700 -0.096 0.000 0.750 61 E HN 0.194 nan 8.360 nan 0.000 0.458 62 E N 0.753 120.654 120.200 -0.497 0.000 2.072 62 E HA -0.186 4.163 4.350 -0.001 0.000 0.191 62 E C 2.026 178.301 176.600 -0.541 0.000 0.985 62 E CA 0.703 56.828 56.400 -0.458 0.000 0.801 62 E CB -0.241 29.420 29.700 -0.066 0.000 0.750 62 E HN 0.016 nan 8.360 nan 0.000 0.452 63 R N 1.027 121.060 120.500 -0.778 0.000 2.103 63 R HA -0.203 4.137 4.340 -0.001 0.000 0.242 63 R C 2.222 178.230 176.300 -0.486 0.000 1.142 63 R CA 2.021 57.510 56.100 -1.018 0.000 0.960 63 R CB -0.935 28.629 30.300 -1.227 0.000 0.858 63 R HN 0.293 nan 8.270 nan 0.000 0.439 64 H N -0.674 118.147 119.070 -0.414 0.000 2.395 64 H HA 0.001 4.557 4.556 -0.001 0.000 0.299 64 H C 1.590 176.870 175.328 -0.081 0.000 1.070 64 H CA 2.221 58.143 56.048 -0.210 0.000 1.356 64 H CB -0.313 29.366 29.762 -0.137 0.000 1.401 64 H HN 0.562 nan 8.280 nan 0.000 0.524 65 H N -0.688 118.222 119.070 -0.268 0.000 2.319 65 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 65 H C 2.304 177.505 175.328 -0.212 0.000 1.092 65 H CA 0.722 56.600 56.048 -0.283 0.000 1.302 65 H CB 0.023 29.658 29.762 -0.211 0.000 1.373 65 H HN 0.506 nan 8.280 nan 0.000 0.497 66 A N 0.937 123.704 122.820 -0.088 0.000 1.917 66 A HA -0.319 4.000 4.320 -0.001 0.000 0.219 66 A C 2.271 179.866 177.584 0.018 0.000 1.182 66 A CA 2.123 54.117 52.037 -0.072 0.000 0.633 66 A CB -0.595 18.201 19.000 -0.340 0.000 0.819 66 A HN 0.365 nan 8.150 nan 0.000 0.448 67 Q N -0.288 119.504 119.800 -0.015 0.000 2.079 67 Q HA -0.025 4.315 4.340 -0.001 0.000 0.200 67 Q C 1.921 177.931 176.000 0.016 0.000 0.974 67 Q CA 1.506 57.339 55.803 0.051 0.000 0.840 67 Q CB -0.430 28.372 28.738 0.107 0.000 0.898 67 Q HN 0.668 nan 8.270 nan 0.000 0.430 68 L N -0.351 120.821 121.223 -0.085 0.000 2.042 68 L HA -0.217 4.123 4.340 -0.001 0.000 0.210 68 L C 2.284 179.132 176.870 -0.036 0.000 1.076 68 L CA 1.251 56.026 54.840 -0.107 0.000 0.749 68 L CB -0.467 41.451 42.059 -0.235 0.000 0.893 68 L HN 0.310 nan 8.230 nan 0.000 0.432 69 I N -0.449 120.115 120.570 -0.010 0.000 2.163 69 I HA -0.249 3.920 4.170 -0.001 0.000 0.240 69 I C 2.805 178.956 176.117 0.057 0.000 1.081 69 I CA 1.159 62.480 61.300 0.036 0.000 1.353 69 I CB -0.456 37.589 38.000 0.075 0.000 1.054 69 I HN 0.173 nan 8.210 nan 0.000 0.407 70 A N 0.540 123.408 122.820 0.080 0.000 1.908 70 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 70 A C 1.942 179.567 177.584 0.068 0.000 1.181 70 A CA 2.207 54.300 52.037 0.094 0.000 0.627 70 A CB -0.687 18.396 19.000 0.138 0.000 0.818 70 A HN 0.357 nan 8.150 nan 0.000 0.445 71 D N -0.872 119.562 120.400 0.056 0.000 2.123 71 D HA -0.149 4.491 4.640 -0.001 0.000 0.196 71 D C 2.104 178.425 176.300 0.035 0.000 0.992 71 D CA 1.484 55.511 54.000 0.044 0.000 0.833 71 D CB -0.252 40.570 40.800 0.036 0.000 0.954 71 D HN 0.332 nan 8.370 nan 0.000 0.455 72 R N 0.704 121.222 120.500 0.030 0.000 2.090 72 R HA 0.056 4.395 4.340 -0.001 0.000 0.228 72 R C 2.226 178.546 176.300 0.034 0.000 1.110 72 R CA 0.634 56.751 56.100 0.028 0.000 0.973 72 R CB -0.744 29.570 30.300 0.024 0.000 0.869 72 R HN 0.195 nan 8.270 nan 0.000 0.440 73 I N 0.252 120.845 120.570 0.039 0.000 2.151 73 I HA -0.314 3.855 4.170 -0.001 0.000 0.243 73 I C 1.759 177.897 176.117 0.034 0.000 1.080 73 I CA 1.090 62.414 61.300 0.038 0.000 1.339 73 I CB -0.318 37.709 38.000 0.045 0.000 1.039 73 I HN 0.128 nan 8.210 nan 0.000 0.409 74 I N 0.737 121.329 120.570 0.036 0.000 2.208 74 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 74 I C 2.419 178.552 176.117 0.028 0.000 1.097 74 I CA 1.777 63.096 61.300 0.032 0.000 1.363 74 I CB -1.250 36.770 38.000 0.034 0.000 1.051 74 I HN 0.371 nan 8.210 nan 0.000 0.413 75 E N 0.398 120.615 120.200 0.028 0.000 2.204 75 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 75 E C 1.825 178.442 176.600 0.027 0.000 0.989 75 E CA 0.618 57.034 56.400 0.026 0.000 0.824 75 E CB -0.048 29.668 29.700 0.026 0.000 0.756 75 E HN 0.451 nan 8.360 nan 0.000 0.477 76 L N 0.937 122.177 121.223 0.029 0.000 2.645 76 L HA 0.043 4.382 4.340 -0.001 0.000 0.234 76 L C -0.000 176.886 176.870 0.026 0.000 1.165 76 L CA -0.023 54.835 54.840 0.030 0.000 0.944 76 L CB 0.077 42.156 42.059 0.034 0.000 1.149 76 L HN -0.010 nan 8.230 nan 0.000 0.446 77 E N -0.452 119.763 120.200 0.024 0.000 2.791 77 E HA -0.173 4.176 4.350 -0.001 0.000 0.271 77 E C 0.593 177.205 176.600 0.020 0.000 1.044 77 E CA 0.857 57.269 56.400 0.021 0.000 0.814 77 E CB -1.646 28.065 29.700 0.019 0.000 1.400 77 E HN 0.585 nan 8.360 nan 0.000 0.423 78 G N -0.621 108.192 108.800 0.022 0.000 2.511 78 G HA2 0.574 4.533 3.960 -0.001 0.000 0.316 78 G HA3 0.574 4.533 3.960 -0.001 0.000 0.316 78 G C -0.263 174.650 174.900 0.022 0.000 1.210 78 G CA -0.390 44.722 45.100 0.021 0.000 0.969 78 G HN 0.028 nan 8.290 nan 0.000 0.492 79 V N 2.290 122.215 119.914 0.020 0.000 2.409 79 V HA 0.389 4.508 4.120 -0.001 0.000 0.291 79 V C -1.873 174.237 176.094 0.026 0.000 1.020 79 V CA -1.293 61.019 62.300 0.020 0.000 0.848 79 V CB 1.780 33.610 31.823 0.011 0.000 0.990 79 V HN 0.671 nan 8.190 nan 0.000 0.430 80 P HA 0.117 nan 4.420 nan 0.000 0.274 80 P C -0.026 177.297 177.300 0.040 0.000 1.237 80 P CA -0.074 63.057 63.100 0.052 0.000 0.793 80 P CB 1.190 32.934 31.700 0.073 0.000 0.977 81 V N 3.812 123.760 119.914 0.057 0.000 2.539 81 V HA -0.104 4.015 4.120 -0.001 0.000 0.300 81 V C 1.176 177.267 176.094 -0.004 0.000 1.019 81 V CA 0.679 63.004 62.300 0.041 0.000 1.160 81 V CB -0.868 31.018 31.823 0.105 0.000 0.901 81 V HN 0.380 nan 8.190 nan 0.000 0.481 82 L N 4.730 125.923 121.223 -0.050 0.000 2.567 82 L HA 0.434 4.774 4.340 -0.001 0.000 0.225 82 L C 0.441 177.216 176.870 -0.157 0.000 1.119 82 L CA 0.262 55.053 54.840 -0.083 0.000 0.871 82 L CB 0.090 42.111 42.059 -0.063 0.000 1.036 82 L HN 0.674 nan 8.230 nan 0.000 0.459 83 D N -0.797 119.470 120.400 -0.223 0.000 2.855 83 D HA 0.214 4.854 4.640 -0.001 0.000 0.241 83 D C -2.156 173.775 176.300 -0.614 0.000 1.277 83 D CA -1.664 52.135 54.000 -0.335 0.000 0.918 83 D CB 2.514 43.178 40.800 -0.227 0.000 1.462 83 D HN -0.302 nan 8.370 nan 0.000 0.559 84 P HA -0.094 nan 4.420 nan 0.000 0.219 84 P C 1.056 177.639 177.300 -1.195 0.000 1.146 84 P CA 1.036 62.965 63.100 -1.952 0.000 0.808 84 P CB 0.398 30.985 31.700 -1.855 0.000 0.779 85 K N 0.098 120.178 120.400 -0.534 0.000 2.160 85 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 85 K C 1.836 178.407 176.600 -0.048 0.000 1.047 85 K CA 1.395 57.607 56.287 -0.124 0.000 0.930 85 K CB -0.271 32.170 32.500 -0.098 0.000 0.720 85 K HN 0.229 nan 8.250 nan 0.000 0.450 86 K N -0.534 119.751 120.400 -0.192 0.000 2.439 86 K HA -0.092 4.227 4.320 -0.001 0.000 0.197 86 K C 1.657 178.245 176.600 -0.020 0.000 1.041 86 K CA 0.492 56.737 56.287 -0.070 0.000 0.970 86 K CB 0.062 32.521 32.500 -0.068 0.000 0.773 86 K HN 0.216 nan 8.250 nan 0.000 0.479 87 W N 0.602 121.706 121.300 -0.327 0.000 2.318 87 W HA -0.174 4.486 4.660 -0.001 0.000 0.313 87 W C 1.690 178.008 176.519 -0.335 0.000 1.221 87 W CA 0.964 58.055 57.345 -0.425 0.000 1.266 87 W CB -1.229 27.809 29.460 -0.704 0.000 1.150 87 W HN 0.029 nan 8.180 nan 0.000 0.496 88 F N 0.514 120.603 119.950 0.231 0.000 2.171 88 F HA -0.149 4.377 4.527 -0.001 0.000 0.300 88 F C 2.196 178.055 175.800 0.097 0.000 1.090 88 F CA 1.511 59.599 58.000 0.147 0.000 1.293 88 F CB -1.329 37.726 39.000 0.091 0.000 1.013 88 F HN -0.021 nan 8.300 nan 0.000 0.486 89 E N 0.563 120.897 120.200 0.224 0.000 2.047 89 E HA -0.151 4.198 4.350 -0.001 0.000 0.191 89 E C 2.252 178.908 176.600 0.093 0.000 0.987 89 E CA 1.236 57.714 56.400 0.131 0.000 0.799 89 E CB -0.375 29.378 29.700 0.089 0.000 0.752 89 E HN 0.396 nan 8.360 nan 0.000 0.449 90 L N 0.786 122.060 121.223 0.084 0.000 2.179 90 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 90 L C 1.253 178.152 176.870 0.047 0.000 1.096 90 L CA -0.125 54.749 54.840 0.056 0.000 0.779 90 L CB -0.289 41.806 42.059 0.059 0.000 0.922 90 L HN -0.004 nan 8.230 nan 0.000 0.443 91 A N 0.224 123.084 122.820 0.067 0.000 2.477 91 A HA 0.068 4.387 4.320 -0.001 0.000 0.246 91 A C 1.348 178.963 177.584 0.052 0.000 1.078 91 A CA -0.030 52.038 52.037 0.053 0.000 0.770 91 A CB 0.316 19.363 19.000 0.077 0.000 1.011 91 A HN 0.313 nan 8.150 nan 0.000 0.494 92 R N 1.619 122.131 120.500 0.020 0.000 2.075 92 R HA -0.006 4.334 4.340 -0.001 0.000 0.220 92 R C 0.208 176.525 176.300 0.028 0.000 1.118 92 R CA 1.023 57.132 56.100 0.015 0.000 0.986 92 R CB -0.362 29.928 30.300 -0.017 0.000 0.884 92 R HN 0.760 nan 8.270 nan 0.000 0.439 93 c N 3.509 122.122 118.600 0.021 0.000 2.648 93 c HA 0.200 4.769 4.570 -0.001 0.000 0.406 93 c C 0.058 174.196 174.090 0.080 0.000 1.406 93 c CA -0.486 55.863 56.329 0.034 0.000 1.610 93 c CB -0.561 41.963 42.510 0.023 0.000 2.451 93 c HN 0.352 nan 8.230 nan 0.000 0.608 94 K N 2.254 122.706 120.400 0.086 0.000 2.205 94 K HA 0.165 4.484 4.320 -0.001 0.000 0.279 94 K C -0.186 176.512 176.600 0.164 0.000 1.027 94 K CA -0.364 56.010 56.287 0.145 0.000 0.932 94 K CB 0.816 33.386 32.500 0.118 0.000 1.032 94 K HN 0.697 nan 8.250 nan 0.000 0.466 95 Y N 2.169 122.564 120.300 0.159 0.000 2.717 95 Y HA -0.136 4.414 4.550 -0.001 0.000 0.330 95 Y C 0.122 176.087 175.900 0.109 0.000 1.217 95 Y CA 0.561 58.758 58.100 0.161 0.000 1.506 95 Y CB 0.351 38.979 38.460 0.280 0.000 1.268 95 Y HN 0.458 nan 8.280 nan 0.000 0.561 96 D N 4.884 124.965 120.400 -0.532 0.000 2.479 96 D HA 0.095 4.734 4.640 -0.001 0.000 0.247 96 D C -0.730 175.280 176.300 -0.483 0.000 1.119 96 D CA -0.016 53.774 54.000 -0.350 0.000 0.922 96 D CB 0.613 41.264 40.800 -0.248 0.000 1.014 96 D HN 0.512 nan 8.370 nan 0.000 0.510 97 S N 3.137 118.719 115.700 -0.197 0.000 2.549 97 S HA 0.256 4.726 4.470 -0.001 0.000 0.283 97 S C -2.300 172.328 174.600 0.045 0.000 1.320 97 S CA -0.955 57.276 58.200 0.052 0.000 1.058 97 S CB 0.516 63.891 63.200 0.291 0.000 0.882 97 S HN 0.244 nan 8.310 nan 0.000 0.498 98 P HA 0.130 nan 4.420 nan 0.000 0.267 98 P C 0.422 177.869 177.300 0.244 0.000 1.209 98 P CA -0.101 63.108 63.100 0.181 0.000 0.763 98 P CB 0.844 32.675 31.700 0.219 0.000 0.816 99 T N 0.487 115.137 114.554 0.160 0.000 3.397 99 T HA 0.351 4.701 4.350 -0.001 0.000 0.233 99 T C 0.773 175.423 174.700 -0.084 0.000 0.969 99 T CA 0.055 62.180 62.100 0.042 0.000 1.316 99 T CB -0.567 68.308 68.868 0.011 0.000 1.175 99 T HN 0.312 nan 8.240 nan 0.000 0.381 100 A N 1.189 124.000 122.820 -0.015 0.000 2.450 100 A HA 0.571 4.891 4.320 -0.001 0.000 0.255 100 A C 0.156 177.867 177.584 0.212 0.000 1.096 100 A CA -0.490 51.534 52.037 -0.023 0.000 0.778 100 A CB -0.400 18.604 19.000 0.006 0.000 1.031 100 A HN 0.470 nan 8.150 nan 0.000 0.494 101 F N 1.039 120.994 119.950 0.009 0.000 2.727 101 F HA 0.058 4.584 4.527 -0.001 0.000 0.302 101 F C 1.176 176.981 175.800 0.009 0.000 1.097 101 F CA -0.757 57.250 58.000 0.012 0.000 1.330 101 F CB -0.445 38.558 39.000 0.004 0.000 1.084 101 F HN 0.685 nan 8.300 nan 0.000 0.578 102 D N -0.265 120.240 120.400 0.175 0.000 2.382 102 D HA -0.049 4.590 4.640 -0.001 0.000 0.240 102 D C 1.232 177.577 176.300 0.076 0.000 1.146 102 D CA 0.639 54.693 54.000 0.088 0.000 0.897 102 D CB 1.371 42.199 40.800 0.047 0.000 1.197 102 D HN 0.138 nan 8.370 nan 0.000 0.432 103 S N 1.314 117.028 115.700 0.023 0.000 2.383 103 S HA -0.160 4.309 4.470 -0.001 0.000 0.227 103 S C 2.020 176.645 174.600 0.041 0.000 1.026 103 S CA 0.918 59.116 58.200 -0.002 0.000 0.981 103 S CB -0.733 62.399 63.200 -0.113 0.000 0.818 103 S HN 0.449 nan 8.310 nan 0.000 0.472 104 V N 2.284 122.217 119.914 0.032 0.000 2.295 104 V HA -0.174 3.946 4.120 -0.001 0.000 0.246 104 V C 2.903 179.035 176.094 0.064 0.000 1.049 104 V CA 2.162 64.490 62.300 0.046 0.000 1.024 104 V CB -1.225 30.614 31.823 0.026 0.000 0.648 104 V HN 0.562 nan 8.190 nan 0.000 0.447 105 S N 0.159 115.896 115.700 0.061 0.000 2.353 105 S HA -0.161 4.308 4.470 -0.001 0.000 0.222 105 S C 1.916 176.560 174.600 0.073 0.000 1.035 105 S CA 1.702 59.938 58.200 0.060 0.000 1.025 105 S CB -0.423 62.814 63.200 0.062 0.000 0.902 105 S HN 0.460 nan 8.310 nan 0.000 0.440 106 L N 0.891 122.184 121.223 0.116 0.000 2.056 106 L HA -0.085 4.255 4.340 -0.001 0.000 0.207 106 L C 2.313 179.281 176.870 0.165 0.000 1.078 106 L CA 0.904 55.822 54.840 0.129 0.000 0.749 106 L CB -0.615 41.600 42.059 0.260 0.000 0.901 106 L HN 0.269 nan 8.230 nan 0.000 0.433 107 L N -0.236 121.138 121.223 0.252 0.000 2.012 107 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 107 L C 2.154 179.108 176.870 0.140 0.000 1.073 107 L CA 1.817 56.810 54.840 0.254 0.000 0.748 107 L CB -0.626 41.554 42.059 0.201 0.000 0.891 107 L HN 0.357 nan 8.230 nan 0.000 0.431 108 N N -1.077 117.676 118.700 0.088 0.000 2.142 108 N HA -0.201 4.539 4.740 -0.001 0.000 0.186 108 N C 1.872 177.392 175.510 0.015 0.000 1.023 108 N CA 0.895 53.976 53.050 0.052 0.000 0.852 108 N CB -0.025 38.486 38.487 0.039 0.000 0.998 108 N HN 0.374 nan 8.380 nan 0.000 0.424 109 Q N 0.472 120.263 119.800 -0.015 0.000 2.061 109 Q HA -0.095 4.245 4.340 -0.001 0.000 0.204 109 Q C 1.403 177.329 176.000 -0.124 0.000 0.984 109 Q CA 1.016 56.773 55.803 -0.077 0.000 0.846 109 Q CB -0.062 28.608 28.738 -0.115 0.000 0.902 109 Q HN 0.439 nan 8.270 nan 0.000 0.421 110 N N -0.015 118.594 118.700 -0.153 0.000 2.270 110 N HA -0.094 4.646 4.740 -0.001 0.000 0.181 110 N C 1.869 177.356 175.510 -0.038 0.000 1.016 110 N CA 0.761 53.670 53.050 -0.234 0.000 0.870 110 N CB -0.027 38.223 38.487 -0.396 0.000 0.979 110 N HN 0.046 nan 8.380 nan 0.000 0.431 111 V N 1.225 121.167 119.914 0.048 0.000 2.392 111 V HA -0.197 3.923 4.120 -0.001 0.000 0.249 111 V C 2.211 178.333 176.094 0.048 0.000 1.059 111 V CA 1.488 63.839 62.300 0.085 0.000 1.051 111 V CB -0.505 31.373 31.823 0.092 0.000 0.658 111 V HN 0.271 nan 8.190 nan 0.000 0.455 112 S N -0.049 115.658 115.700 0.012 0.000 2.356 112 S HA -0.181 4.289 4.470 -0.001 0.000 0.223 112 S C 2.210 176.809 174.600 -0.001 0.000 1.032 112 S CA 1.663 59.865 58.200 0.004 0.000 1.005 112 S CB -0.307 62.885 63.200 -0.013 0.000 0.867 112 S HN 0.634 nan 8.310 nan 0.000 0.449 113 S N 1.524 117.205 115.700 -0.031 0.000 2.370 113 S HA -0.113 4.357 4.470 -0.001 0.000 0.226 113 S C 1.901 176.521 174.600 0.033 0.000 1.033 113 S CA 0.978 59.160 58.200 -0.029 0.000 1.011 113 S CB -0.370 62.764 63.200 -0.111 0.000 0.852 113 S HN 0.413 nan 8.310 nan 0.000 0.457 114 E N 1.307 121.548 120.200 0.068 0.000 2.038 114 E HA -0.160 4.189 4.350 -0.001 0.000 0.195 114 E C 2.195 178.852 176.600 0.095 0.000 1.000 114 E CA 0.885 57.365 56.400 0.134 0.000 0.803 114 E CB -0.404 29.407 29.700 0.184 0.000 0.750 114 E HN 0.488 nan 8.360 nan 0.000 0.448 115 R N 0.570 121.110 120.500 0.066 0.000 2.105 115 R HA -0.143 4.197 4.340 -0.001 0.000 0.239 115 R C 2.503 178.820 176.300 0.029 0.000 1.135 115 R CA 1.665 57.793 56.100 0.046 0.000 0.967 115 R CB -0.642 29.679 30.300 0.035 0.000 0.861 115 R HN 0.265 nan 8.270 nan 0.000 0.442 116 c N 0.365 118.978 118.600 0.021 0.000 2.440 116 c HA 0.069 4.638 4.570 -0.001 0.000 0.278 116 c C 2.904 176.982 174.090 -0.018 0.000 1.295 116 c CA 0.910 57.238 56.329 -0.001 0.000 1.738 116 c CB -0.988 41.522 42.510 -0.001 0.000 1.987 116 c HN 0.668 nan 8.230 nan 0.000 0.492 117 A N 0.422 123.258 122.820 0.027 0.000 1.902 117 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 117 A C 2.097 179.724 177.584 0.072 0.000 1.181 117 A CA 1.837 53.908 52.037 0.057 0.000 0.623 117 A CB -0.687 18.437 19.000 0.206 0.000 0.818 117 A HN 0.650 nan 8.150 nan 0.000 0.443 118 I N -0.407 120.213 120.570 0.084 0.000 2.208 118 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 118 I C 2.420 178.552 176.117 0.025 0.000 1.097 118 I CA 1.255 62.602 61.300 0.078 0.000 1.363 118 I CB -0.405 37.625 38.000 0.050 0.000 1.051 118 I HN 0.306 nan 8.210 nan 0.000 0.413 119 L N 0.213 121.427 121.223 -0.016 0.000 2.046 119 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 119 L C 2.775 179.584 176.870 -0.101 0.000 1.077 119 L CA 1.211 56.026 54.840 -0.041 0.000 0.747 119 L CB -0.541 41.496 42.059 -0.036 0.000 0.896 119 L HN 0.202 nan 8.230 nan 0.000 0.432 120 R N -0.168 120.208 120.500 -0.208 0.000 2.096 120 R HA -0.232 4.108 4.340 -0.001 0.000 0.240 120 R C 2.078 178.114 176.300 -0.441 0.000 1.139 120 R CA 2.040 57.902 56.100 -0.396 0.000 0.952 120 R CB -0.755 29.154 30.300 -0.652 0.000 0.854 120 R HN 0.299 nan 8.270 nan 0.000 0.436 121 Y N -0.030 120.247 120.300 -0.039 0.000 2.365 121 Y HA 0.095 4.644 4.550 -0.001 0.000 0.293 121 Y C 2.389 178.273 175.900 -0.026 0.000 1.119 121 Y CA 0.967 59.039 58.100 -0.047 0.000 1.203 121 Y CB -0.405 38.005 38.460 -0.084 0.000 1.026 121 Y HN 0.185 nan 8.280 nan 0.000 0.549 122 Q N 0.357 120.198 119.800 0.069 0.000 2.096 122 Q HA -0.208 4.132 4.340 -0.001 0.000 0.204 122 Q C 2.044 178.066 176.000 0.038 0.000 0.982 122 Q CA 1.871 57.701 55.803 0.046 0.000 0.850 122 Q CB -0.063 28.692 28.738 0.027 0.000 0.901 122 Q HN 0.529 nan 8.270 nan 0.000 0.422 123 E N 0.072 120.274 120.200 0.003 0.000 2.038 123 E HA -0.215 4.134 4.350 -0.001 0.000 0.195 123 E C 1.978 178.613 176.600 0.059 0.000 1.000 123 E CA 1.252 57.660 56.400 0.013 0.000 0.803 123 E CB -0.145 29.527 29.700 -0.047 0.000 0.750 123 E HN 0.402 nan 8.360 nan 0.000 0.448 124 I N 0.970 121.557 120.570 0.028 0.000 2.252 124 I HA -0.256 3.913 4.170 -0.001 0.000 0.245 124 I C 2.587 178.787 176.117 0.139 0.000 1.102 124 I CA 0.835 62.180 61.300 0.076 0.000 1.385 124 I CB -0.344 37.694 38.000 0.064 0.000 1.064 124 I HN 0.081 nan 8.210 nan 0.000 0.414 125 A N 1.221 124.108 122.820 0.113 0.000 1.865 125 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 125 A C 2.081 179.715 177.584 0.082 0.000 1.191 125 A CA 2.117 54.209 52.037 0.091 0.000 0.623 125 A CB -0.751 18.293 19.000 0.073 0.000 0.826 125 A HN 0.405 nan 8.150 nan 0.000 0.444 126 N N -1.006 117.746 118.700 0.086 0.000 2.104 126 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 126 N C 1.445 177.006 175.510 0.085 0.000 1.024 126 N CA 1.530 54.623 53.050 0.071 0.000 0.853 126 N CB -0.665 37.864 38.487 0.070 0.000 1.008 126 N HN 0.548 nan 8.380 nan 0.000 0.424 127 F N 1.437 121.377 119.950 -0.017 0.000 2.171 127 F HA -0.174 4.352 4.527 -0.001 0.000 0.300 127 F C 2.289 178.068 175.800 -0.035 0.000 1.090 127 F CA 1.674 59.660 58.000 -0.023 0.000 1.293 127 F CB -0.086 38.902 39.000 -0.019 0.000 1.013 127 F HN 0.132 nan 8.300 nan 0.000 0.486 128 T N -3.465 111.152 114.554 0.106 0.000 3.022 128 T HA 0.059 4.409 4.350 -0.001 0.000 0.250 128 T C 0.781 175.430 174.700 -0.086 0.000 1.060 128 T CA -0.363 61.742 62.100 0.009 0.000 1.013 128 T CB -0.864 68.054 68.868 0.084 0.000 0.982 128 T HN 0.224 nan 8.240 nan 0.000 0.508 129 N N 1.398 120.063 118.700 -0.057 0.000 2.365 129 N HA 0.183 4.923 4.740 -0.001 0.000 0.265 129 N C 1.321 176.739 175.510 -0.153 0.000 1.288 129 N CA 0.996 54.005 53.050 -0.068 0.000 0.869 129 N CB -0.156 38.317 38.487 -0.022 0.000 1.071 129 N HN 0.591 nan 8.380 nan 0.000 0.480 130 G N 2.865 111.525 108.800 -0.234 0.000 2.184 130 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.264 130 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.264 130 G C 0.730 175.283 174.900 -0.579 0.000 0.975 130 G CA 0.930 45.821 45.100 -0.348 0.000 0.642 130 G HN 0.679 nan 8.290 nan 0.000 0.536 131 K N -1.235 118.842 120.400 -0.539 0.000 2.410 131 K HA 0.168 4.487 4.320 -0.001 0.000 0.204 131 K C -0.048 176.336 176.600 -0.359 0.000 1.268 131 K CA 0.262 56.315 56.287 -0.391 0.000 0.896 131 K CB 0.546 32.895 32.500 -0.253 0.000 1.401 131 K HN 0.106 nan 8.250 nan 0.000 0.479 132 D N 0.326 120.565 120.400 -0.268 0.000 2.460 132 D HA 0.111 4.751 4.640 -0.001 0.000 0.268 132 D C 0.215 176.464 176.300 -0.084 0.000 1.153 132 D CA -0.456 53.469 54.000 -0.124 0.000 0.929 132 D CB 0.165 40.953 40.800 -0.021 0.000 1.015 132 D HN 0.017 nan 8.370 nan 0.000 0.502 133 Y N 1.060 121.367 120.300 0.011 0.000 2.151 133 Y HA -0.231 4.318 4.550 -0.001 0.000 0.284 133 Y C 2.494 178.399 175.900 0.010 0.000 1.166 133 Y CA 1.497 59.602 58.100 0.008 0.000 1.163 133 Y CB -0.672 37.790 38.460 0.003 0.000 0.974 133 Y HN 0.286 nan 8.280 nan 0.000 0.511 134 T N -1.107 113.548 114.554 0.168 0.000 2.708 134 T HA -0.169 4.180 4.350 -0.001 0.000 0.266 134 T C 1.923 176.660 174.700 0.061 0.000 1.037 134 T CA 2.058 64.214 62.100 0.093 0.000 1.146 134 T CB -0.614 68.295 68.868 0.069 0.000 0.865 134 T HN 0.366 nan 8.240 nan 0.000 0.435 135 T N 0.960 115.549 114.554 0.058 0.000 2.821 135 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 135 T C 2.254 176.989 174.700 0.058 0.000 1.046 135 T CA 0.985 63.116 62.100 0.052 0.000 1.139 135 T CB -0.777 68.127 68.868 0.062 0.000 0.871 135 T HN 0.475 nan 8.240 nan 0.000 0.454 136 C N 1.863 121.200 119.300 0.062 0.000 2.413 136 C HA -0.137 4.322 4.460 -0.001 0.000 0.276 136 C C 2.441 177.468 174.990 0.061 0.000 1.236 136 C CA 1.031 60.087 59.018 0.064 0.000 1.735 136 C CB -1.141 26.632 27.740 0.055 0.000 2.031 136 C HN 0.484 nan 8.230 nan 0.000 0.474 137 D N 0.371 120.809 120.400 0.064 0.000 2.144 137 D HA -0.068 4.572 4.640 -0.001 0.000 0.199 137 D C 1.985 178.302 176.300 0.029 0.000 0.984 137 D CA 1.218 55.247 54.000 0.049 0.000 0.834 137 D CB -0.411 40.416 40.800 0.045 0.000 0.955 137 D HN 0.557 nan 8.370 nan 0.000 0.465 138 I N 1.069 121.643 120.570 0.007 0.000 2.179 138 I HA -0.277 3.893 4.170 -0.001 0.000 0.242 138 I C 2.466 178.555 176.117 -0.048 0.000 1.088 138 I CA 1.141 62.423 61.300 -0.030 0.000 1.357 138 I CB -0.197 37.780 38.000 -0.038 0.000 1.051 138 I HN -0.067 nan 8.210 nan 0.000 0.409 139 A N 0.724 123.540 122.820 -0.007 0.000 1.902 139 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 139 A C 2.319 179.872 177.584 -0.051 0.000 1.181 139 A CA 1.599 53.639 52.037 0.004 0.000 0.623 139 A CB -0.449 18.632 19.000 0.134 0.000 0.818 139 A HN 0.320 nan 8.150 nan 0.000 0.443 140 K N -1.386 119.011 120.400 -0.005 0.000 2.057 140 K HA -0.197 4.123 4.320 -0.001 0.000 0.207 140 K C 2.053 178.614 176.600 -0.064 0.000 1.049 140 K CA 1.657 57.934 56.287 -0.016 0.000 0.931 140 K CB -0.372 32.138 32.500 0.016 0.000 0.714 140 K HN 0.790 nan 8.250 nan 0.000 0.440 141 H N 1.290 120.275 119.070 -0.141 0.000 2.290 141 H HA -0.070 4.485 4.556 -0.001 0.000 0.298 141 H C 1.893 177.049 175.328 -0.286 0.000 1.087 141 H CA 1.927 57.874 56.048 -0.168 0.000 1.291 141 H CB -0.130 29.547 29.762 -0.142 0.000 1.369 141 H HN 0.062 nan 8.280 nan 0.000 0.492 142 I N -0.244 120.045 120.570 -0.469 0.000 2.179 142 I HA -0.233 3.937 4.170 -0.001 0.000 0.242 142 I C 2.424 178.109 176.117 -0.719 0.000 1.088 142 I CA 1.097 61.852 61.300 -0.908 0.000 1.357 142 I CB -0.371 36.839 38.000 -1.316 0.000 1.051 142 I HN 0.315 nan 8.210 nan 0.000 0.409 143 L N 1.593 122.545 121.223 -0.451 0.000 2.021 143 L HA -0.253 4.087 4.340 -0.001 0.000 0.215 143 L C 2.594 179.341 176.870 -0.204 0.000 1.074 143 L CA 2.355 57.080 54.840 -0.191 0.000 0.760 143 L CB -0.889 41.141 42.059 -0.048 0.000 0.889 143 L HN 0.225 nan 8.230 nan 0.000 0.433 144 A N -0.990 121.689 122.820 -0.234 0.000 1.940 144 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 144 A C 2.150 179.577 177.584 -0.261 0.000 1.176 144 A CA 1.875 53.789 52.037 -0.205 0.000 0.631 144 A CB -0.651 18.237 19.000 -0.188 0.000 0.814 144 A HN 0.670 nan 8.150 nan 0.000 0.446 145 E N -0.353 119.615 120.200 -0.388 0.000 2.106 145 E HA -0.167 4.183 4.350 -0.001 0.000 0.192 145 E C 1.904 178.137 176.600 -0.611 0.000 0.984 145 E CA 1.094 57.217 56.400 -0.463 0.000 0.806 145 E CB -0.164 29.292 29.700 -0.406 0.000 0.750 145 E HN 0.607 nan 8.360 nan 0.000 0.458 146 E N 1.143 121.092 120.200 -0.418 0.000 2.106 146 E HA -0.175 4.174 4.350 -0.001 0.000 0.192 146 E C 1.893 178.438 176.600 -0.092 0.000 0.984 146 E CA 0.842 57.109 56.400 -0.221 0.000 0.806 146 E CB -0.192 29.494 29.700 -0.024 0.000 0.750 146 E HN 0.414 nan 8.360 nan 0.000 0.458 147 E N 0.869 121.012 120.200 -0.095 0.000 2.110 147 E HA -0.197 4.153 4.350 -0.001 0.000 0.193 147 E C 2.130 178.717 176.600 -0.021 0.000 0.988 147 E CA 0.904 57.283 56.400 -0.035 0.000 0.804 147 E CB -0.052 29.622 29.700 -0.042 0.000 0.745 147 E HN 0.350 nan 8.360 nan 0.000 0.458 148 E N 0.606 120.759 120.200 -0.079 0.000 2.072 148 E HA -0.210 4.140 4.350 -0.001 0.000 0.191 148 E C 1.821 178.475 176.600 0.090 0.000 0.985 148 E CA 0.995 57.380 56.400 -0.024 0.000 0.801 148 E CB -0.048 29.610 29.700 -0.070 0.000 0.750 148 E HN 0.465 nan 8.360 nan 0.000 0.452 149 H N 0.040 119.082 119.070 -0.047 0.000 2.319 149 H HA -0.136 4.420 4.556 -0.001 0.000 0.299 149 H C 2.331 177.773 175.328 0.191 0.000 1.092 149 H CA 1.278 57.321 56.048 -0.008 0.000 1.302 149 H CB 0.035 29.723 29.762 -0.123 0.000 1.373 149 H HN 0.274 nan 8.280 nan 0.000 0.497 150 E N 0.823 121.176 120.200 0.256 0.000 2.038 150 E HA -0.288 4.061 4.350 -0.001 0.000 0.195 150 E C 2.339 179.032 176.600 0.155 0.000 1.000 150 E CA 1.422 57.936 56.400 0.190 0.000 0.803 150 E CB 0.039 29.810 29.700 0.118 0.000 0.750 150 E HN 0.282 nan 8.360 nan 0.000 0.448 151 Q N 1.043 120.911 119.800 0.112 0.000 2.061 151 Q HA -0.195 4.145 4.340 -0.001 0.000 0.204 151 Q C 1.624 177.660 176.000 0.059 0.000 0.984 151 Q CA 2.286 58.129 55.803 0.066 0.000 0.846 151 Q CB -0.248 28.512 28.738 0.037 0.000 0.902 151 Q HN 0.294 nan 8.270 nan 0.000 0.421 152 D N -0.390 120.082 120.400 0.121 0.000 2.123 152 D HA -0.155 4.485 4.640 -0.001 0.000 0.196 152 D C 1.888 178.231 176.300 0.072 0.000 0.992 152 D CA 1.260 55.310 54.000 0.084 0.000 0.833 152 D CB -0.163 40.803 40.800 0.277 0.000 0.954 152 D HN 0.327 nan 8.370 nan 0.000 0.455 153 L N 0.331 121.701 121.223 0.244 0.000 2.072 153 L HA -0.121 4.219 4.340 -0.001 0.000 0.205 153 L C 2.655 179.645 176.870 0.200 0.000 1.079 153 L CA 0.812 55.843 54.840 0.318 0.000 0.752 153 L CB -0.497 41.773 42.059 0.352 0.000 0.906 153 L HN 0.038 nan 8.230 nan 0.000 0.436 154 Q N 0.380 120.255 119.800 0.125 0.000 2.096 154 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 154 Q C 1.664 177.678 176.000 0.023 0.000 0.982 154 Q CA 1.974 57.822 55.803 0.074 0.000 0.850 154 Q CB 0.048 28.819 28.738 0.055 0.000 0.901 154 Q HN 0.445 nan 8.270 nan 0.000 0.422 155 D N -0.500 119.868 120.400 -0.055 0.000 2.104 155 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 155 D C 1.710 177.925 176.300 -0.140 0.000 0.994 155 D CA 1.291 55.203 54.000 -0.147 0.000 0.830 155 D CB -0.436 40.196 40.800 -0.280 0.000 0.959 155 D HN 0.388 nan 8.370 nan 0.000 0.452 156 Y N 0.900 121.203 120.300 0.004 0.000 2.181 156 Y HA -0.076 4.473 4.550 -0.001 0.000 0.288 156 Y C 2.541 178.432 175.900 -0.015 0.000 1.146 156 Y CA 0.469 58.557 58.100 -0.020 0.000 1.164 156 Y CB -0.761 37.674 38.460 -0.040 0.000 0.982 156 Y HN -0.046 nan 8.280 nan 0.000 0.515 157 L N -0.938 120.380 121.223 0.158 0.000 2.012 157 L HA -0.288 4.052 4.340 -0.001 0.000 0.210 157 L C 2.354 179.253 176.870 0.049 0.000 1.073 157 L CA 1.966 56.860 54.840 0.089 0.000 0.748 157 L CB -1.067 41.041 42.059 0.082 0.000 0.891 157 L HN 0.210 nan 8.230 nan 0.000 0.431 158 T N -0.901 113.673 114.554 0.033 0.000 2.720 158 T HA -0.192 4.157 4.350 -0.001 0.000 0.268 158 T C 1.467 176.170 174.700 0.005 0.000 1.037 158 T CA 1.612 63.719 62.100 0.012 0.000 1.144 158 T CB -0.270 68.596 68.868 -0.002 0.000 0.864 158 T HN 0.354 nan 8.240 nan 0.000 0.444 159 D N 0.785 121.190 120.400 0.010 0.000 2.117 159 D HA 0.014 4.653 4.640 -0.001 0.000 0.198 159 D C 2.126 178.418 176.300 -0.012 0.000 0.982 159 D CA 0.795 54.797 54.000 0.004 0.000 0.828 159 D CB -0.284 40.531 40.800 0.025 0.000 0.967 159 D HN 0.370 nan 8.370 nan 0.000 0.464 160 I N 1.396 121.965 120.570 -0.001 0.000 2.202 160 I HA -0.218 3.951 4.170 -0.001 0.000 0.242 160 I C 2.589 178.671 176.117 -0.058 0.000 1.091 160 I CA 0.905 62.180 61.300 -0.042 0.000 1.368 160 I CB -0.252 37.735 38.000 -0.021 0.000 1.058 160 I HN -0.099 nan 8.210 nan 0.000 0.410 161 A N 0.891 123.696 122.820 -0.025 0.000 1.892 161 A HA -0.304 4.016 4.320 -0.001 0.000 0.218 161 A C 2.402 179.970 177.584 -0.027 0.000 1.188 161 A CA 2.310 54.335 52.037 -0.021 0.000 0.631 161 A CB -0.742 18.257 19.000 -0.002 0.000 0.822 161 A HN 0.369 nan 8.150 nan 0.000 0.447 162 R N -1.103 119.384 120.500 -0.022 0.000 2.092 162 R HA -0.026 4.313 4.340 -0.001 0.000 0.231 162 R C 2.241 178.524 176.300 -0.028 0.000 1.119 162 R CA 1.662 57.754 56.100 -0.013 0.000 0.970 162 R CB -0.322 29.976 30.300 -0.003 0.000 0.864 162 R HN 0.563 nan 8.270 nan 0.000 0.440 163 M N 0.220 119.766 119.600 -0.090 0.000 2.080 163 M HA -0.222 4.258 4.480 -0.001 0.000 0.260 163 M C 2.304 178.439 176.300 -0.274 0.000 1.068 163 M CA 1.858 57.023 55.300 -0.224 0.000 1.109 163 M CB -0.214 32.155 32.600 -0.386 0.000 1.342 163 M HN 0.105 nan 8.290 nan 0.000 0.405 164 K N 0.320 120.603 120.400 -0.196 0.000 2.001 164 K HA -0.211 4.109 4.320 -0.001 0.000 0.214 164 K C 1.782 178.384 176.600 0.003 0.000 1.050 164 K CA 1.848 58.066 56.287 -0.116 0.000 0.934 164 K CB -0.088 32.370 32.500 -0.070 0.000 0.718 164 K HN 0.305 nan 8.250 nan 0.000 0.443 165 E N -0.171 120.038 120.200 0.014 0.000 2.035 165 E HA -0.260 4.090 4.350 -0.001 0.000 0.204 165 E C 2.078 178.737 176.600 0.099 0.000 1.025 165 E CA 1.681 58.110 56.400 0.048 0.000 0.835 165 E CB -0.272 29.449 29.700 0.034 0.000 0.764 165 E HN 0.234 nan 8.360 nan 0.000 0.457 166 S N -0.387 115.387 115.700 0.124 0.000 2.407 166 S HA -0.165 4.305 4.470 -0.001 0.000 0.235 166 S C 1.514 176.304 174.600 0.317 0.000 1.036 166 S CA 1.135 59.455 58.200 0.200 0.000 1.013 166 S CB -0.329 63.008 63.200 0.228 0.000 0.820 166 S HN 0.275 nan 8.310 nan 0.000 0.476 167 F N 0.601 120.554 119.950 0.005 0.000 2.811 167 F HA 0.310 4.837 4.527 -0.000 0.000 0.301 167 F C 0.132 175.934 175.800 0.003 0.000 1.151 167 F CA -0.190 57.813 58.000 0.004 0.000 1.412 167 F CB 0.279 39.281 39.000 0.004 0.000 1.113 167 F HN 0.057 nan 8.300 nan 0.000 0.579 168 L N 1.570 122.892 121.223 0.166 0.000 2.301 168 L HA 0.480 4.820 4.340 -0.001 0.000 0.278 168 L C -0.230 176.672 176.870 0.055 0.000 1.022 168 L CA -0.262 54.631 54.840 0.088 0.000 0.854 168 L CB 1.050 43.153 42.059 0.075 0.000 1.226 168 L HN 0.018 nan 8.230 nan 0.000 0.429 169 K N 0.000 120.418 120.400 0.030 0.000 2.780 169 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 169 K CA 0.000 56.295 56.287 0.013 0.000 0.838 169 K CB 0.000 32.512 32.500 0.020 0.000 1.064 169 K HN 0.000 nan 8.250 nan 0.000 0.543