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_C 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 RMKESFL 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 0.019 0.000 0.836 2 A CB 0.000 19.012 19.000 0.020 0.000 0.831 3 K N 0.532 120.941 120.400 0.016 0.000 2.032 3 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 3 K C 1.445 178.054 176.600 0.015 0.000 1.048 3 K CA 1.870 58.166 56.287 0.015 0.000 0.927 3 K CB 0.106 32.614 32.500 0.013 0.000 0.712 3 K HN 0.693 nan 8.250 nan 0.000 0.441 4 E N 0.429 120.638 120.200 0.015 0.000 2.106 4 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 4 E C 2.100 178.710 176.600 0.018 0.000 0.984 4 E CA 0.926 57.335 56.400 0.015 0.000 0.806 4 E CB -0.352 29.356 29.700 0.014 0.000 0.750 4 E HN 0.162 nan 8.360 nan 0.000 0.458 5 S N 0.422 116.134 115.700 0.020 0.000 2.368 5 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 5 S C 2.175 176.789 174.600 0.024 0.000 1.030 5 S CA 1.233 59.447 58.200 0.025 0.000 0.999 5 S CB -0.134 63.082 63.200 0.027 0.000 0.844 5 S HN 0.063 nan 8.310 nan 0.000 0.459 6 V N 2.205 122.132 119.914 0.023 0.000 2.343 6 V HA -0.149 3.971 4.120 -0.000 0.000 0.247 6 V C 2.573 178.678 176.094 0.019 0.000 1.051 6 V CA 2.183 64.497 62.300 0.023 0.000 1.036 6 V CB -0.761 31.076 31.823 0.022 0.000 0.654 6 V HN 0.536 nan 8.190 nan 0.000 0.451 7 K N 0.113 120.523 120.400 0.017 0.000 2.044 7 K HA -0.226 4.094 4.320 -0.000 0.000 0.210 7 K C 2.069 178.676 176.600 0.012 0.000 1.049 7 K CA 2.123 58.419 56.287 0.014 0.000 0.927 7 K CB -0.309 32.199 32.500 0.013 0.000 0.713 7 K HN 0.436 nan 8.250 nan 0.000 0.443 8 I N 0.933 121.512 120.570 0.015 0.000 2.226 8 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 8 I C 2.184 178.306 176.117 0.010 0.000 1.100 8 I CA 1.064 62.373 61.300 0.015 0.000 1.374 8 I CB -0.163 37.850 38.000 0.022 0.000 1.057 8 I HN 0.194 nan 8.210 nan 0.000 0.413 9 L N -0.171 121.059 121.223 0.012 0.000 2.156 9 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 9 L C 2.535 179.406 176.870 0.000 0.000 1.095 9 L CA 1.113 55.956 54.840 0.004 0.000 0.770 9 L CB -0.522 41.545 42.059 0.014 0.000 0.914 9 L HN 0.262 nan 8.230 nan 0.000 0.439 10 Q N -0.148 119.657 119.800 0.009 0.000 2.234 10 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 10 Q C 2.227 178.226 176.000 -0.002 0.000 0.980 10 Q CA 1.311 57.120 55.803 0.009 0.000 0.869 10 Q CB -0.309 28.438 28.738 0.014 0.000 0.912 10 Q HN 0.612 nan 8.270 nan 0.000 0.436 11 G N 0.702 109.499 108.800 -0.006 0.000 2.471 11 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 11 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 11 G C 1.196 176.079 174.900 -0.028 0.000 1.125 11 G CA 0.493 45.585 45.100 -0.013 0.000 0.775 11 G HN 0.234 nan 8.290 nan 0.000 0.548 12 K N -0.858 119.519 120.400 -0.039 0.000 2.335 12 K HA 0.383 4.703 4.320 -0.000 0.000 0.195 12 K C 0.683 177.222 176.600 -0.101 0.000 1.058 12 K CA 0.194 56.439 56.287 -0.070 0.000 0.988 12 K CB 0.368 32.818 32.500 -0.083 0.000 0.880 12 K HN 0.430 nan 8.250 nan 0.000 0.513 13 L N -2.357 118.819 121.223 -0.079 0.000 2.765 13 L HA 0.506 4.846 4.340 -0.000 0.000 0.263 13 L C -1.749 175.119 176.870 -0.002 0.000 1.068 13 L CA -1.126 53.651 54.840 -0.105 0.000 0.903 13 L CB 1.623 43.572 42.059 -0.184 0.000 1.512 13 L HN -0.298 nan 8.230 nan 0.000 0.404 14 D N 0.953 121.389 120.400 0.060 0.000 2.435 14 D HA 0.239 4.879 4.640 -0.000 0.000 0.230 14 D C 0.899 177.329 176.300 0.217 0.000 1.215 14 D CA -0.020 54.074 54.000 0.157 0.000 0.947 14 D CB 1.188 42.122 40.800 0.223 0.000 1.048 14 D HN 0.450 nan 8.370 nan 0.000 0.512 15 V N 4.436 124.424 119.914 0.123 0.000 2.343 15 V HA -0.213 3.907 4.120 -0.000 0.000 0.247 15 V C 2.513 178.651 176.094 0.074 0.000 1.051 15 V CA 1.546 63.907 62.300 0.102 0.000 1.036 15 V CB -0.432 31.428 31.823 0.061 0.000 0.654 15 V HN 0.539 nan 8.190 nan 0.000 0.451 16 K N 0.048 120.483 120.400 0.059 0.000 2.032 16 K HA -0.239 4.081 4.320 -0.000 0.000 0.209 16 K C 2.524 179.130 176.600 0.011 0.000 1.048 16 K CA 1.911 58.218 56.287 0.032 0.000 0.927 16 K CB -0.363 32.156 32.500 0.030 0.000 0.712 16 K HN 0.414 nan 8.250 nan 0.000 0.441 17 S N 0.442 116.155 115.700 0.022 0.000 2.368 17 S HA -0.144 4.326 4.470 -0.000 0.000 0.225 17 S C 1.911 176.398 174.600 -0.189 0.000 1.030 17 S CA 1.138 59.299 58.200 -0.065 0.000 0.999 17 S CB -0.344 62.842 63.200 -0.023 0.000 0.844 17 S HN 0.355 nan 8.310 nan 0.000 0.459 18 L N 1.918 123.073 121.223 -0.114 0.000 2.012 18 L HA -0.019 4.321 4.340 -0.000 0.000 0.210 18 L C 2.102 178.927 176.870 -0.075 0.000 1.073 18 L CA 1.845 56.613 54.840 -0.121 0.000 0.748 18 L CB -0.855 41.262 42.059 0.096 0.000 0.891 18 L HN 0.447 nan 8.230 nan 0.000 0.431 19 I N -0.368 120.187 120.570 -0.024 0.000 2.208 19 I HA -0.327 3.843 4.170 -0.000 0.000 0.245 19 I C 2.091 178.192 176.117 -0.028 0.000 1.097 19 I CA 1.514 62.808 61.300 -0.011 0.000 1.363 19 I CB -0.610 37.394 38.000 0.006 0.000 1.051 19 I HN 0.309 nan 8.210 nan 0.000 0.413 20 D N 0.530 120.901 120.400 -0.049 0.000 2.123 20 D HA -0.204 4.436 4.640 -0.000 0.000 0.196 20 D C 2.268 178.523 176.300 -0.075 0.000 0.992 20 D CA 1.249 55.217 54.000 -0.053 0.000 0.833 20 D CB -0.320 40.443 40.800 -0.062 0.000 0.954 20 D HN 0.438 nan 8.370 nan 0.000 0.455 21 Q N -0.070 119.652 119.800 -0.130 0.000 2.084 21 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 21 Q C 2.519 178.466 176.000 -0.088 0.000 0.978 21 Q CA 0.731 56.444 55.803 -0.151 0.000 0.844 21 Q CB -0.111 28.474 28.738 -0.255 0.000 0.898 21 Q HN 0.316 nan 8.270 nan 0.000 0.426 22 L N 0.679 121.872 121.223 -0.050 0.000 2.046 22 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 22 L C 2.060 178.945 176.870 0.026 0.000 1.077 22 L CA 0.750 55.594 54.840 0.008 0.000 0.747 22 L CB -0.436 41.638 42.059 0.025 0.000 0.896 22 L HN 0.286 nan 8.230 nan 0.000 0.432 23 N N 0.006 118.716 118.700 0.016 0.000 2.244 23 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 23 N C 1.836 177.366 175.510 0.034 0.000 1.016 23 N CA 1.324 54.396 53.050 0.038 0.000 0.866 23 N CB -0.046 38.460 38.487 0.033 0.000 0.980 23 N HN 0.303 nan 8.380 nan 0.000 0.430 24 A N 1.080 123.900 122.820 0.000 0.000 1.877 24 A HA 0.013 4.333 4.320 -0.000 0.000 0.216 24 A C 2.389 179.962 177.584 -0.019 0.000 1.186 24 A CA 1.853 53.883 52.037 -0.012 0.000 0.620 24 A CB -0.856 18.117 19.000 -0.044 0.000 0.822 24 A HN 0.291 nan 8.150 nan 0.000 0.443 25 A N -0.426 122.374 122.820 -0.032 0.000 1.883 25 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 25 A C 2.148 179.773 177.584 0.069 0.000 1.186 25 A CA 1.899 53.929 52.037 -0.011 0.000 0.624 25 A CB -0.719 18.295 19.000 0.024 0.000 0.822 25 A HN 0.706 nan 8.150 nan 0.000 0.444 26 L N 0.193 121.466 121.223 0.083 0.000 2.012 26 L HA -0.133 4.207 4.340 -0.000 0.000 0.210 26 L C 2.548 179.466 176.870 0.081 0.000 1.073 26 L CA 2.667 57.583 54.840 0.127 0.000 0.748 26 L CB -0.884 41.265 42.059 0.150 0.000 0.891 26 L HN 0.323 nan 8.230 nan 0.000 0.431 27 S N -0.415 115.286 115.700 0.001 0.000 2.370 27 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 27 S C 1.776 176.252 174.600 -0.208 0.000 1.033 27 S CA 1.654 59.750 58.200 -0.174 0.000 1.011 27 S CB -0.382 62.832 63.200 0.023 0.000 0.852 27 S HN 0.567 nan 8.310 nan 0.000 0.457 28 E N 0.670 120.836 120.200 -0.056 0.000 2.110 28 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 28 E C 2.223 178.829 176.600 0.011 0.000 0.988 28 E CA 0.852 57.245 56.400 -0.011 0.000 0.804 28 E CB -0.040 29.663 29.700 0.004 0.000 0.745 28 E HN 0.372 nan 8.360 nan 0.000 0.458 29 E N 0.014 120.228 120.200 0.023 0.000 2.051 29 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 29 E C 1.777 178.325 176.600 -0.088 0.000 0.991 29 E CA 0.929 57.335 56.400 0.011 0.000 0.799 29 E CB -0.317 29.380 29.700 -0.004 0.000 0.748 29 E HN 0.411 nan 8.360 nan 0.000 0.449 30 W N 1.281 122.409 121.300 -0.286 0.000 2.363 30 W HA -0.093 4.567 4.660 -0.000 0.000 0.296 30 W C 2.344 178.645 176.519 -0.364 0.000 1.212 30 W CA 0.711 57.779 57.345 -0.463 0.000 1.260 30 W CB -0.478 28.191 29.460 -1.318 0.000 1.131 30 W HN 0.033 nan 8.180 nan 0.000 0.530 31 L N -0.577 120.571 121.223 -0.125 0.000 2.027 31 L HA -0.155 4.185 4.340 -0.000 0.000 0.206 31 L C 2.644 179.695 176.870 0.302 0.000 1.074 31 L CA 1.256 56.192 54.840 0.159 0.000 0.745 31 L CB -1.327 40.857 42.059 0.207 0.000 0.898 31 L HN -0.033 nan 8.230 nan 0.000 0.433 32 A N -0.616 122.305 122.820 0.168 0.000 1.902 32 A HA -0.286 4.034 4.320 -0.000 0.000 0.217 32 A C 2.233 179.967 177.584 0.250 0.000 1.181 32 A CA 1.539 53.653 52.037 0.128 0.000 0.623 32 A CB -0.902 18.176 19.000 0.129 0.000 0.818 32 A HN 0.467 nan 8.150 nan 0.000 0.443 33 Y N -0.799 119.559 120.300 0.096 0.000 2.053 33 Y HA -0.308 4.242 4.550 0.000 0.000 0.277 33 Y C 2.196 178.232 175.900 0.226 0.000 1.159 33 Y CA 1.840 59.991 58.100 0.086 0.000 1.125 33 Y CB -1.299 37.053 38.460 -0.181 0.000 0.969 33 Y HN 0.428 nan 8.280 nan 0.000 0.492 34 Y N 1.029 121.360 120.300 0.051 0.000 2.181 34 Y HA -0.254 4.296 4.550 -0.000 0.000 0.288 34 Y C 2.907 178.994 175.900 0.311 0.000 1.146 34 Y CA 2.320 60.471 58.100 0.085 0.000 1.164 34 Y CB -0.650 37.877 38.460 0.112 0.000 0.982 34 Y HN 0.387 nan 8.280 nan 0.000 0.515 35 Q N -1.232 118.818 119.800 0.417 0.000 2.061 35 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 35 Q C 1.934 177.869 176.000 -0.108 0.000 0.984 35 Q CA 2.230 58.105 55.803 0.120 0.000 0.846 35 Q CB -0.474 28.162 28.738 -0.170 0.000 0.902 35 Q HN 0.574 nan 8.270 nan 0.000 0.421 36 Y N -1.114 119.137 120.300 -0.082 0.000 2.181 36 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 36 Y C 1.904 177.752 175.900 -0.087 0.000 1.146 36 Y CA 1.392 59.370 58.100 -0.203 0.000 1.164 36 Y CB -0.786 37.641 38.460 -0.055 0.000 0.982 36 Y HN 0.375 nan 8.280 nan 0.000 0.515 37 W N -0.556 120.729 121.300 -0.024 0.000 2.335 37 W HA -0.214 4.446 4.660 -0.000 0.000 0.311 37 W C 2.487 178.870 176.519 -0.228 0.000 1.213 37 W CA 2.253 59.514 57.345 -0.140 0.000 1.274 37 W CB -0.645 28.637 29.460 -0.296 0.000 1.148 37 W HN -0.142 nan 8.180 nan 0.000 0.498 38 V N 0.863 120.650 119.914 -0.213 0.000 2.591 38 V HA -0.025 4.095 4.120 -0.000 0.000 0.249 38 V C 2.203 178.135 176.094 -0.269 0.000 1.053 38 V CA 2.208 64.307 62.300 -0.335 0.000 1.068 38 V CB -1.081 30.613 31.823 -0.215 0.000 0.689 38 V HN 0.303 nan 8.190 nan 0.000 0.462 39 G N -0.413 108.275 108.800 -0.187 0.000 2.440 39 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 39 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 39 G C 1.764 176.701 174.900 0.062 0.000 1.154 39 G CA 1.059 46.080 45.100 -0.132 0.000 0.767 39 G HN 0.690 nan 8.290 nan 0.000 0.552 40 A N 0.571 123.433 122.820 0.070 0.000 1.902 40 A HA 0.074 4.394 4.320 -0.000 0.000 0.217 40 A C 2.415 179.893 177.584 -0.177 0.000 1.181 40 A CA 1.311 53.370 52.037 0.037 0.000 0.623 40 A CB -0.424 18.545 19.000 -0.052 0.000 0.818 40 A HN 0.360 nan 8.150 nan 0.000 0.443 41 L N -0.384 120.639 121.223 -0.333 0.000 2.201 41 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 41 L C 2.217 178.894 176.870 -0.322 0.000 1.105 41 L CA 1.399 56.014 54.840 -0.375 0.000 0.775 41 L CB -0.129 41.621 42.059 -0.516 0.000 0.913 41 L HN 0.499 nan 8.230 nan 0.000 0.440 42 V N -5.243 114.447 119.914 -0.374 0.000 3.604 42 V HA 0.227 4.347 4.120 -0.000 0.000 0.277 42 V C 1.012 176.883 176.094 -0.372 0.000 1.399 42 V CA -0.388 61.575 62.300 -0.561 0.000 1.034 42 V CB 0.308 31.367 31.823 -1.272 0.000 0.824 42 V HN -0.028 nan 8.190 nan 0.000 0.439 43 V N 2.615 122.420 119.914 -0.182 0.000 2.814 43 V HA 0.231 4.351 4.120 -0.000 0.000 0.307 43 V C 0.049 176.103 176.094 -0.067 0.000 1.089 43 V CA 0.866 63.126 62.300 -0.066 0.000 1.212 43 V CB 0.566 32.357 31.823 -0.053 0.000 0.912 43 V HN 0.813 nan 8.190 nan 0.000 0.497 44 E N 3.998 124.192 120.200 -0.011 0.000 2.408 44 E HA 0.704 5.054 4.350 -0.000 0.000 0.275 44 E C 0.054 176.641 176.600 -0.022 0.000 0.935 44 E CA -0.247 56.146 56.400 -0.011 0.000 0.775 44 E CB 2.072 31.801 29.700 0.048 0.000 1.277 44 E HN 1.195 nan 8.360 nan 0.000 0.455 45 G N 0.882 109.659 108.800 -0.037 0.000 2.445 45 G HA2 0.019 3.979 3.960 -0.000 0.000 0.212 45 G HA3 0.019 3.979 3.960 -0.000 0.000 0.212 45 G C -0.537 174.321 174.900 -0.070 0.000 1.217 45 G CA -0.502 44.573 45.100 -0.041 0.000 1.002 45 G HN 0.847 nan 8.290 nan 0.000 0.574 46 A N -0.473 122.304 122.820 -0.072 0.000 2.548 46 A HA 0.544 4.864 4.320 -0.000 0.000 0.247 46 A C 1.537 179.049 177.584 -0.119 0.000 1.067 46 A CA 1.642 53.626 52.037 -0.087 0.000 0.757 46 A CB -0.746 18.203 19.000 -0.086 0.000 0.996 46 A HN 1.897 nan 8.150 nan 0.000 0.504 47 M N 0.819 120.352 119.600 -0.111 0.000 2.393 47 M HA -0.232 4.247 4.480 -0.000 0.000 0.201 47 M C 1.572 177.728 176.300 -0.240 0.000 0.403 47 M CA 0.930 56.144 55.300 -0.144 0.000 0.471 47 M CB -1.172 31.354 32.600 -0.122 0.000 1.669 47 M HN 0.925 nan 8.290 nan 0.000 0.864 48 R N 1.164 121.547 120.500 -0.195 0.000 2.083 48 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 48 R C 1.976 178.118 176.300 -0.263 0.000 1.137 48 R CA 2.347 58.309 56.100 -0.231 0.000 0.951 48 R CB -0.304 29.905 30.300 -0.153 0.000 0.851 48 R HN 0.634 nan 8.270 nan 0.000 0.434 49 A N 1.491 124.196 122.820 -0.191 0.000 1.908 49 A HA -0.191 4.128 4.320 -0.000 0.000 0.218 49 A C 1.844 179.301 177.584 -0.211 0.000 1.181 49 A CA 1.948 53.883 52.037 -0.170 0.000 0.627 49 A CB -0.559 18.376 19.000 -0.109 0.000 0.818 49 A HN 0.415 nan 8.150 nan 0.000 0.445 50 D N -0.305 119.960 120.400 -0.226 0.000 2.097 50 D HA -0.102 4.538 4.640 -0.000 0.000 0.195 50 D C 2.111 178.102 176.300 -0.515 0.000 0.989 50 D CA 1.584 55.437 54.000 -0.246 0.000 0.827 50 D CB -0.442 40.291 40.800 -0.113 0.000 0.966 50 D HN 0.241 nan 8.370 nan 0.000 0.456 51 V N 0.941 120.377 119.914 -0.795 0.000 2.358 51 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 51 V C 2.618 178.098 176.094 -1.023 0.000 1.047 51 V CA 1.527 63.159 62.300 -1.114 0.000 1.035 51 V CB -0.537 30.648 31.823 -1.064 0.000 0.658 51 V HN 0.186 nan 8.190 nan 0.000 0.452 52 Q N 0.339 119.746 119.800 -0.656 0.000 2.061 52 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 52 Q C 2.277 178.105 176.000 -0.286 0.000 0.984 52 Q CA 2.171 57.721 55.803 -0.422 0.000 0.846 52 Q CB -0.560 28.018 28.738 -0.266 0.000 0.902 52 Q HN 0.626 nan 8.270 nan 0.000 0.421 53 G N 0.775 109.418 108.800 -0.263 0.000 2.476 53 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.218 53 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.218 53 G C 1.247 176.037 174.900 -0.184 0.000 1.164 53 G CA 0.971 45.967 45.100 -0.174 0.000 0.768 53 G HN 0.374 nan 8.290 nan 0.000 0.560 54 E N 0.256 120.293 120.200 -0.273 0.000 2.077 54 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 54 E C 2.341 178.676 176.600 -0.441 0.000 0.989 54 E CA 0.631 56.808 56.400 -0.372 0.000 0.800 54 E CB -0.365 29.113 29.700 -0.370 0.000 0.746 54 E HN 0.412 nan 8.360 nan 0.000 0.452 55 F N 1.756 121.461 119.950 -0.409 0.000 2.126 55 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 55 F C 2.299 177.947 175.800 -0.252 0.000 1.096 55 F CA 0.935 58.758 58.000 -0.294 0.000 1.255 55 F CB -1.030 37.944 39.000 -0.043 0.000 0.997 55 F HN 0.095 nan 8.300 nan 0.000 0.479 56 E N -0.014 120.197 120.200 0.017 0.000 2.051 56 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 56 E C 2.077 178.672 176.600 -0.008 0.000 0.991 56 E CA 1.515 57.921 56.400 0.010 0.000 0.799 56 E CB -0.243 29.444 29.700 -0.022 0.000 0.748 56 E HN 0.487 nan 8.360 nan 0.000 0.449 57 E N -0.088 120.076 120.200 -0.059 0.000 2.051 57 E HA -0.178 4.172 4.350 -0.000 0.000 0.192 57 E C 2.037 178.626 176.600 -0.017 0.000 0.991 57 E CA 1.013 57.403 56.400 -0.015 0.000 0.799 57 E CB -0.140 29.571 29.700 0.018 0.000 0.748 57 E HN 0.471 nan 8.360 nan 0.000 0.449 58 H N -0.123 118.702 119.070 -0.409 0.000 2.389 58 H HA -0.050 4.506 4.556 -0.000 0.000 0.299 58 H C 2.236 177.254 175.328 -0.517 0.000 1.081 58 H CA 0.420 56.004 56.048 -0.773 0.000 1.345 58 H CB 0.035 28.798 29.762 -1.664 0.000 1.393 58 H HN 0.184 nan 8.280 nan 0.000 0.520 59 A N 1.552 124.275 122.820 -0.162 0.000 1.892 59 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 59 A C 2.193 179.791 177.584 0.023 0.000 1.188 59 A CA 1.790 53.947 52.037 0.200 0.000 0.631 59 A CB -0.238 19.011 19.000 0.414 0.000 0.822 59 A HN 0.335 nan 8.150 nan 0.000 0.447 60 E N -0.063 120.122 120.200 -0.024 0.000 2.110 60 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 60 E C 1.919 178.390 176.600 -0.216 0.000 0.988 60 E CA 1.355 57.681 56.400 -0.123 0.000 0.804 60 E CB -0.417 29.259 29.700 -0.040 0.000 0.745 60 E HN 0.801 nan 8.360 nan 0.000 0.458 61 E N 0.620 120.707 120.200 -0.189 0.000 2.072 61 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 61 E C 1.914 178.118 176.600 -0.662 0.000 0.985 61 E CA 0.719 56.954 56.400 -0.276 0.000 0.801 61 E CB 0.076 29.720 29.700 -0.094 0.000 0.750 61 E HN 0.188 nan 8.360 nan 0.000 0.452 62 E N 0.776 120.682 120.200 -0.489 0.000 2.110 62 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 62 E C 1.989 178.266 176.600 -0.538 0.000 0.988 62 E CA 0.597 56.728 56.400 -0.448 0.000 0.804 62 E CB -0.287 29.376 29.700 -0.062 0.000 0.745 62 E HN 0.185 nan 8.360 nan 0.000 0.458 63 R N 0.609 120.651 120.500 -0.764 0.000 2.091 63 R HA -0.198 4.142 4.340 -0.000 0.000 0.238 63 R C 2.254 178.264 176.300 -0.484 0.000 1.136 63 R CA 1.753 57.244 56.100 -1.015 0.000 0.959 63 R CB -0.382 29.155 30.300 -1.271 0.000 0.856 63 R HN 0.220 nan 8.270 nan 0.000 0.437 64 H N -0.001 118.819 119.070 -0.416 0.000 2.389 64 H HA -0.062 4.494 4.556 -0.000 0.000 0.299 64 H C 1.630 176.906 175.328 -0.088 0.000 1.081 64 H CA 2.231 58.151 56.048 -0.214 0.000 1.345 64 H CB -0.391 29.286 29.762 -0.142 0.000 1.393 64 H HN 0.454 nan 8.280 nan 0.000 0.520 65 H N -0.664 118.240 119.070 -0.277 0.000 2.289 65 H HA -0.136 4.420 4.556 -0.000 0.000 0.296 65 H C 2.334 177.531 175.328 -0.217 0.000 1.091 65 H CA 0.766 56.640 56.048 -0.289 0.000 1.274 65 H CB -0.050 29.583 29.762 -0.215 0.000 1.364 65 H HN 0.507 nan 8.280 nan 0.000 0.490 66 A N 0.917 123.684 122.820 -0.088 0.000 1.927 66 A HA -0.340 3.980 4.320 -0.000 0.000 0.220 66 A C 2.270 179.866 177.584 0.019 0.000 1.185 66 A CA 2.227 54.219 52.037 -0.074 0.000 0.639 66 A CB -0.635 18.147 19.000 -0.364 0.000 0.820 66 A HN 0.384 nan 8.150 nan 0.000 0.451 67 Q N -0.355 119.436 119.800 -0.015 0.000 2.046 67 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 67 Q C 1.935 177.945 176.000 0.016 0.000 0.975 67 Q CA 1.492 57.325 55.803 0.051 0.000 0.836 67 Q CB -0.417 28.386 28.738 0.108 0.000 0.896 67 Q HN 0.669 nan 8.270 nan 0.000 0.428 68 L N -0.313 120.860 121.223 -0.083 0.000 2.012 68 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 68 L C 2.293 179.142 176.870 -0.036 0.000 1.073 68 L CA 1.280 56.057 54.840 -0.106 0.000 0.748 68 L CB -0.485 41.432 42.059 -0.236 0.000 0.891 68 L HN 0.309 nan 8.230 nan 0.000 0.431 69 I N -0.430 120.133 120.570 -0.012 0.000 2.163 69 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 69 I C 2.811 178.961 176.117 0.056 0.000 1.081 69 I CA 1.184 62.505 61.300 0.035 0.000 1.353 69 I CB -0.468 37.576 38.000 0.074 0.000 1.054 69 I HN 0.179 nan 8.210 nan 0.000 0.407 70 A N 0.538 123.405 122.820 0.079 0.000 1.908 70 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 70 A C 1.937 179.562 177.584 0.068 0.000 1.181 70 A CA 2.255 54.348 52.037 0.094 0.000 0.627 70 A CB -0.703 18.380 19.000 0.139 0.000 0.818 70 A HN 0.361 nan 8.150 nan 0.000 0.445 71 D N -0.944 119.489 120.400 0.056 0.000 2.149 71 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 71 D C 2.109 178.429 176.300 0.034 0.000 0.990 71 D CA 1.452 55.478 54.000 0.043 0.000 0.839 71 D CB -0.237 40.585 40.800 0.036 0.000 0.948 71 D HN 0.338 nan 8.370 nan 0.000 0.460 72 R N 0.691 121.209 120.500 0.030 0.000 2.090 72 R HA 0.067 4.407 4.340 -0.000 0.000 0.228 72 R C 2.222 178.543 176.300 0.034 0.000 1.110 72 R CA 0.647 56.764 56.100 0.028 0.000 0.973 72 R CB -0.768 29.546 30.300 0.024 0.000 0.869 72 R HN 0.183 nan 8.270 nan 0.000 0.440 73 I N 0.343 120.936 120.570 0.040 0.000 2.151 73 I HA -0.329 3.841 4.170 -0.000 0.000 0.243 73 I C 1.798 177.936 176.117 0.035 0.000 1.080 73 I CA 1.167 62.490 61.300 0.039 0.000 1.339 73 I CB -0.332 37.695 38.000 0.045 0.000 1.039 73 I HN 0.138 nan 8.210 nan 0.000 0.409 74 I N 0.702 121.294 120.570 0.036 0.000 2.208 74 I HA -0.282 3.888 4.170 -0.000 0.000 0.245 74 I C 2.430 178.564 176.117 0.028 0.000 1.097 74 I CA 1.789 63.108 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 0.405 120.622 120.200 0.028 0.000 2.204 75 E HA -0.129 4.221 4.350 -0.000 0.000 0.194 75 E C 1.845 178.461 176.600 0.027 0.000 0.989 75 E CA 0.644 57.060 56.400 0.026 0.000 0.824 75 E CB -0.054 29.662 29.700 0.026 0.000 0.756 75 E HN 0.455 nan 8.360 nan 0.000 0.477 76 L N 0.889 122.129 121.223 0.029 0.000 2.627 76 L HA 0.039 4.379 4.340 -0.000 0.000 0.232 76 L C 0.017 176.903 176.870 0.027 0.000 1.150 76 L CA -0.013 54.845 54.840 0.030 0.000 0.917 76 L CB 0.092 42.172 42.059 0.035 0.000 1.104 76 L HN -0.004 nan 8.230 nan 0.000 0.445 77 E N -0.520 119.695 120.200 0.024 0.000 2.791 77 E HA -0.172 4.178 4.350 -0.000 0.000 0.271 77 E C 0.596 177.208 176.600 0.020 0.000 1.044 77 E CA 0.855 57.268 56.400 0.021 0.000 0.814 77 E CB -1.651 28.060 29.700 0.019 0.000 1.400 77 E HN 0.584 nan 8.360 nan 0.000 0.423 78 G N -0.576 108.238 108.800 0.022 0.000 2.511 78 G HA2 0.572 4.532 3.960 -0.000 0.000 0.316 78 G HA3 0.572 4.532 3.960 -0.000 0.000 0.316 78 G C -0.264 174.649 174.900 0.022 0.000 1.210 78 G CA -0.382 44.730 45.100 0.021 0.000 0.969 78 G HN 0.026 nan 8.290 nan 0.000 0.492 79 V N 2.315 122.242 119.914 0.020 0.000 2.409 79 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 79 V C -1.888 174.222 176.094 0.027 0.000 1.020 79 V CA -1.298 61.014 62.300 0.020 0.000 0.848 79 V CB 1.789 33.619 31.823 0.012 0.000 0.990 79 V HN 0.671 nan 8.190 nan 0.000 0.430 80 P HA 0.122 nan 4.420 nan 0.000 0.274 80 P C -0.020 177.305 177.300 0.041 0.000 1.231 80 P CA -0.069 63.062 63.100 0.052 0.000 0.790 80 P CB 1.266 33.010 31.700 0.073 0.000 0.951 81 V N 4.066 124.015 119.914 0.058 0.000 2.539 81 V HA -0.112 4.008 4.120 -0.000 0.000 0.300 81 V C 1.205 177.298 176.094 -0.001 0.000 1.019 81 V CA 0.699 63.025 62.300 0.043 0.000 1.160 81 V CB -0.853 31.034 31.823 0.106 0.000 0.901 81 V HN 0.390 nan 8.190 nan 0.000 0.481 82 L N 4.551 125.746 121.223 -0.046 0.000 2.529 82 L HA 0.404 4.744 4.340 -0.000 0.000 0.223 82 L C 0.537 177.316 176.870 -0.151 0.000 1.113 82 L CA 0.336 55.129 54.840 -0.078 0.000 0.861 82 L CB 0.062 42.085 42.059 -0.061 0.000 1.012 82 L HN 0.685 nan 8.230 nan 0.000 0.461 83 D N -0.884 119.388 120.400 -0.214 0.000 2.855 83 D HA 0.215 4.855 4.640 -0.000 0.000 0.241 83 D C -2.136 173.805 176.300 -0.598 0.000 1.277 83 D CA -1.717 52.087 54.000 -0.325 0.000 0.918 83 D CB 2.504 43.170 40.800 -0.224 0.000 1.462 83 D HN -0.299 nan 8.370 nan 0.000 0.559 84 P HA -0.091 nan 4.420 nan 0.000 0.219 84 P C 1.055 177.635 177.300 -1.201 0.000 1.146 84 P CA 1.027 62.962 63.100 -1.942 0.000 0.808 84 P CB 0.406 30.994 31.700 -1.854 0.000 0.779 85 K N 0.117 120.196 120.400 -0.536 0.000 2.113 85 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 85 K C 1.870 178.440 176.600 -0.050 0.000 1.047 85 K CA 1.410 57.620 56.287 -0.128 0.000 0.928 85 K CB -0.271 32.168 32.500 -0.102 0.000 0.716 85 K HN 0.226 nan 8.250 nan 0.000 0.446 86 K N -0.490 119.794 120.400 -0.193 0.000 2.365 86 K HA -0.103 4.217 4.320 -0.000 0.000 0.199 86 K C 1.721 178.305 176.600 -0.026 0.000 1.045 86 K CA 0.616 56.858 56.287 -0.074 0.000 0.962 86 K CB 0.035 32.494 32.500 -0.069 0.000 0.759 86 K HN 0.219 nan 8.250 nan 0.000 0.469 87 W N 0.632 121.739 121.300 -0.322 0.000 2.318 87 W HA -0.185 4.475 4.660 -0.000 0.000 0.313 87 W C 1.726 178.036 176.519 -0.349 0.000 1.221 87 W CA 0.990 58.081 57.345 -0.423 0.000 1.266 87 W CB -1.266 27.777 29.460 -0.695 0.000 1.150 87 W HN 0.032 nan 8.180 nan 0.000 0.496 88 F N 0.460 120.548 119.950 0.229 0.000 2.186 88 F HA -0.143 4.384 4.527 0.000 0.000 0.299 88 F C 2.194 178.052 175.800 0.096 0.000 1.090 88 F CA 1.494 59.581 58.000 0.146 0.000 1.307 88 F CB -1.328 37.725 39.000 0.089 0.000 1.019 88 F HN -0.021 nan 8.300 nan 0.000 0.489 89 E N 0.582 120.914 120.200 0.220 0.000 2.047 89 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 89 E C 2.231 178.886 176.600 0.091 0.000 0.987 89 E CA 1.241 57.718 56.400 0.128 0.000 0.799 89 E CB -0.367 29.385 29.700 0.087 0.000 0.752 89 E HN 0.401 nan 8.360 nan 0.000 0.449 90 L N 0.720 121.992 121.223 0.082 0.000 2.179 90 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 90 L C 1.220 178.117 176.870 0.046 0.000 1.096 90 L CA -0.189 54.684 54.840 0.055 0.000 0.779 90 L CB -0.238 41.856 42.059 0.058 0.000 0.922 90 L HN -0.012 nan 8.230 nan 0.000 0.443 91 A N 0.268 123.128 122.820 0.066 0.000 2.488 91 A HA 0.086 4.406 4.320 -0.000 0.000 0.249 91 A C 1.343 178.957 177.584 0.050 0.000 1.083 91 A CA -0.072 51.996 52.037 0.052 0.000 0.768 91 A CB 0.336 19.382 19.000 0.077 0.000 1.017 91 A HN 0.306 nan 8.150 nan 0.000 0.496 92 R N 1.683 122.193 120.500 0.018 0.000 2.066 92 R HA -0.016 4.324 4.340 -0.000 0.000 0.224 92 R C 0.213 176.529 176.300 0.027 0.000 1.122 92 R CA 1.097 57.205 56.100 0.014 0.000 0.974 92 R CB -0.371 29.918 30.300 -0.018 0.000 0.871 92 R HN 0.758 nan 8.270 nan 0.000 0.435 93 c N 3.575 122.187 118.600 0.020 0.000 2.648 93 c HA 0.196 4.766 4.570 -0.000 0.000 0.406 93 c C 0.057 174.194 174.090 0.078 0.000 1.406 93 c CA -0.506 55.843 56.329 0.033 0.000 1.610 93 c CB -0.728 41.794 42.510 0.021 0.000 2.451 93 c HN 0.346 nan 8.230 nan 0.000 0.608 94 K N 2.269 122.720 120.400 0.085 0.000 2.249 94 K HA 0.150 4.470 4.320 -0.000 0.000 0.280 94 K C -0.130 176.569 176.600 0.164 0.000 1.033 94 K CA -0.355 56.020 56.287 0.146 0.000 0.946 94 K CB 0.764 33.335 32.500 0.119 0.000 1.005 94 K HN 0.693 nan 8.250 nan 0.000 0.469 95 Y N 2.185 122.581 120.300 0.160 0.000 2.717 95 Y HA -0.145 4.405 4.550 -0.000 0.000 0.330 95 Y C 0.111 176.077 175.900 0.110 0.000 1.217 95 Y CA 0.618 58.816 58.100 0.163 0.000 1.506 95 Y CB 0.332 38.961 38.460 0.283 0.000 1.268 95 Y HN 0.455 nan 8.280 nan 0.000 0.561 96 D N 4.874 124.955 120.400 -0.533 0.000 2.477 96 D HA 0.100 4.740 4.640 -0.000 0.000 0.239 96 D C -0.786 175.224 176.300 -0.482 0.000 1.102 96 D CA -0.044 53.750 54.000 -0.343 0.000 0.901 96 D CB 0.710 41.364 40.800 -0.245 0.000 1.026 96 D HN 0.507 nan 8.370 nan 0.000 0.515 97 S N 3.209 118.793 115.700 -0.194 0.000 2.549 97 S HA 0.281 4.751 4.470 -0.000 0.000 0.283 97 S C -2.304 172.326 174.600 0.050 0.000 1.320 97 S CA -0.967 57.264 58.200 0.052 0.000 1.058 97 S CB 0.527 63.905 63.200 0.296 0.000 0.882 97 S HN 0.246 nan 8.310 nan 0.000 0.498 98 P HA 0.133 nan 4.420 nan 0.000 0.267 98 P C 0.417 177.869 177.300 0.253 0.000 1.209 98 P CA -0.101 63.113 63.100 0.189 0.000 0.763 98 P CB 0.848 32.683 31.700 0.224 0.000 0.816 99 T N 0.466 115.120 114.554 0.167 0.000 3.397 99 T HA 0.354 4.704 4.350 -0.000 0.000 0.233 99 T C 0.764 175.413 174.700 -0.085 0.000 0.969 99 T CA 0.055 62.182 62.100 0.045 0.000 1.316 99 T CB -0.548 68.328 68.868 0.013 0.000 1.175 99 T HN 0.311 nan 8.240 nan 0.000 0.381 100 A N 1.185 123.996 122.820 -0.015 0.000 2.409 100 A HA 0.580 4.900 4.320 -0.000 0.000 0.262 100 A C 0.149 177.858 177.584 0.208 0.000 1.113 100 A CA -0.505 51.516 52.037 -0.027 0.000 0.790 100 A CB -0.382 18.620 19.000 0.004 0.000 1.046 100 A HN 0.464 nan 8.150 nan 0.000 0.496 101 F N 1.037 120.992 119.950 0.009 0.000 2.727 101 F HA 0.057 4.584 4.527 0.000 0.000 0.302 101 F C 1.163 176.968 175.800 0.009 0.000 1.097 101 F CA -0.746 57.261 58.000 0.012 0.000 1.330 101 F CB -0.421 38.581 39.000 0.004 0.000 1.084 101 F HN 0.681 nan 8.300 nan 0.000 0.578 102 D N -0.262 120.245 120.400 0.178 0.000 2.362 102 D HA -0.044 4.596 4.640 -0.000 0.000 0.242 102 D C 1.228 177.574 176.300 0.076 0.000 1.132 102 D CA 0.623 54.677 54.000 0.090 0.000 0.907 102 D CB 1.416 42.245 40.800 0.048 0.000 1.195 102 D HN 0.136 nan 8.370 nan 0.000 0.429 103 S N 1.493 117.207 115.700 0.023 0.000 2.368 103 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 103 S C 2.031 176.656 174.600 0.042 0.000 1.030 103 S CA 1.009 59.207 58.200 -0.005 0.000 0.999 103 S CB -0.792 62.337 63.200 -0.118 0.000 0.844 103 S HN 0.453 nan 8.310 nan 0.000 0.459 104 V N 2.341 122.274 119.914 0.032 0.000 2.287 104 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 104 V C 2.906 179.040 176.094 0.065 0.000 1.053 104 V CA 2.181 64.509 62.300 0.047 0.000 1.027 104 V CB -1.247 30.592 31.823 0.027 0.000 0.646 104 V HN 0.572 nan 8.190 nan 0.000 0.447 105 S N 0.184 115.922 115.700 0.063 0.000 2.353 105 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 105 S C 1.909 176.554 174.600 0.076 0.000 1.035 105 S CA 1.715 59.952 58.200 0.062 0.000 1.025 105 S CB -0.425 62.814 63.200 0.064 0.000 0.902 105 S HN 0.469 nan 8.310 nan 0.000 0.440 106 L N 0.841 122.137 121.223 0.120 0.000 2.056 106 L HA -0.065 4.275 4.340 -0.000 0.000 0.207 106 L C 2.305 179.282 176.870 0.180 0.000 1.078 106 L CA 0.877 55.800 54.840 0.139 0.000 0.749 106 L CB -0.599 41.624 42.059 0.274 0.000 0.901 106 L HN 0.263 nan 8.230 nan 0.000 0.433 107 L N -0.249 121.131 121.223 0.261 0.000 2.042 107 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 107 L C 2.155 179.112 176.870 0.144 0.000 1.076 107 L CA 1.747 56.746 54.840 0.265 0.000 0.749 107 L CB -0.622 41.561 42.059 0.206 0.000 0.893 107 L HN 0.351 nan 8.230 nan 0.000 0.432 108 N N -0.981 117.774 118.700 0.091 0.000 2.120 108 N HA -0.208 4.532 4.740 -0.000 0.000 0.188 108 N C 1.871 177.391 175.510 0.016 0.000 1.024 108 N CA 0.971 54.053 53.050 0.053 0.000 0.852 108 N CB -0.037 38.474 38.487 0.040 0.000 1.003 108 N HN 0.370 nan 8.380 nan 0.000 0.424 109 Q N 0.476 120.267 119.800 -0.014 0.000 2.061 109 Q HA -0.105 4.235 4.340 -0.000 0.000 0.204 109 Q C 1.417 177.341 176.000 -0.127 0.000 0.984 109 Q CA 1.031 56.788 55.803 -0.077 0.000 0.846 109 Q CB -0.083 28.587 28.738 -0.113 0.000 0.902 109 Q HN 0.442 nan 8.270 nan 0.000 0.421 110 N N -0.018 118.588 118.700 -0.157 0.000 2.270 110 N HA -0.094 4.646 4.740 -0.000 0.000 0.181 110 N C 1.865 177.348 175.510 -0.045 0.000 1.016 110 N CA 0.769 53.674 53.050 -0.241 0.000 0.870 110 N CB -0.007 38.229 38.487 -0.418 0.000 0.979 110 N HN 0.050 nan 8.380 nan 0.000 0.431 111 V N 1.179 121.119 119.914 0.043 0.000 2.407 111 V HA -0.189 3.931 4.120 -0.000 0.000 0.248 111 V C 2.206 178.328 176.094 0.047 0.000 1.055 111 V CA 1.484 63.834 62.300 0.084 0.000 1.049 111 V CB -0.488 31.390 31.823 0.093 0.000 0.662 111 V HN 0.268 nan 8.190 nan 0.000 0.455 112 S N -0.149 115.558 115.700 0.011 0.000 2.368 112 S HA -0.172 4.298 4.470 -0.000 0.000 0.224 112 S C 2.200 176.799 174.600 -0.002 0.000 1.029 112 S CA 1.641 59.842 58.200 0.003 0.000 0.988 112 S CB -0.267 62.925 63.200 -0.012 0.000 0.838 112 S HN 0.617 nan 8.310 nan 0.000 0.462 113 S N 1.347 117.029 115.700 -0.031 0.000 2.382 113 S HA -0.073 4.397 4.470 -0.000 0.000 0.228 113 S C 1.886 176.506 174.600 0.034 0.000 1.027 113 S CA 0.830 59.015 58.200 -0.026 0.000 0.991 113 S CB -0.285 62.855 63.200 -0.101 0.000 0.823 113 S HN 0.414 nan 8.310 nan 0.000 0.469 114 E N 1.416 121.658 120.200 0.069 0.000 2.051 114 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 114 E C 2.162 178.818 176.600 0.093 0.000 0.991 114 E CA 0.750 57.230 56.400 0.134 0.000 0.799 114 E CB -0.381 29.429 29.700 0.184 0.000 0.748 114 E HN 0.445 nan 8.360 nan 0.000 0.449 115 R N 0.496 121.034 120.500 0.064 0.000 2.096 115 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 115 R C 2.531 178.846 176.300 0.026 0.000 1.139 115 R CA 1.921 58.046 56.100 0.042 0.000 0.952 115 R CB -0.693 29.626 30.300 0.031 0.000 0.854 115 R HN 0.281 nan 8.270 nan 0.000 0.436 116 c N 0.194 118.804 118.600 0.018 0.000 2.440 116 c HA 0.058 4.628 4.570 -0.000 0.000 0.278 116 c C 2.884 176.961 174.090 -0.022 0.000 1.295 116 c CA 0.809 57.135 56.329 -0.005 0.000 1.738 116 c CB -1.030 41.477 42.510 -0.005 0.000 1.987 116 c HN 0.666 nan 8.230 nan 0.000 0.492 117 A N 0.400 123.237 122.820 0.027 0.000 1.902 117 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 117 A C 2.082 179.708 177.584 0.070 0.000 1.181 117 A CA 1.853 53.928 52.037 0.063 0.000 0.623 117 A CB -0.684 18.441 19.000 0.208 0.000 0.818 117 A HN 0.644 nan 8.150 nan 0.000 0.443 118 I N -0.407 120.211 120.570 0.079 0.000 2.208 118 I HA -0.286 3.884 4.170 -0.000 0.000 0.245 118 I C 2.402 178.530 176.117 0.019 0.000 1.097 118 I CA 1.237 62.579 61.300 0.070 0.000 1.363 118 I CB -0.362 37.667 38.000 0.048 0.000 1.051 118 I HN 0.303 nan 8.210 nan 0.000 0.413 119 L N 0.135 121.346 121.223 -0.019 0.000 2.046 119 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 119 L C 2.755 179.561 176.870 -0.105 0.000 1.077 119 L CA 1.184 55.998 54.840 -0.044 0.000 0.747 119 L CB -0.542 41.494 42.059 -0.038 0.000 0.896 119 L HN 0.192 nan 8.230 nan 0.000 0.432 120 R N -0.173 120.199 120.500 -0.214 0.000 2.083 120 R HA -0.223 4.117 4.340 -0.000 0.000 0.237 120 R C 2.101 178.135 176.300 -0.443 0.000 1.137 120 R CA 2.015 57.874 56.100 -0.401 0.000 0.951 120 R CB -0.752 29.153 30.300 -0.658 0.000 0.851 120 R HN 0.290 nan 8.270 nan 0.000 0.434 121 Y N 0.071 120.347 120.300 -0.040 0.000 2.395 121 Y HA 0.090 4.640 4.550 0.000 0.000 0.293 121 Y C 2.380 178.264 175.900 -0.027 0.000 1.123 121 Y CA 0.947 59.018 58.100 -0.048 0.000 1.227 121 Y CB -0.405 38.004 38.460 -0.086 0.000 1.012 121 Y HN 0.192 nan 8.280 nan 0.000 0.552 122 Q N 0.365 120.208 119.800 0.071 0.000 2.061 122 Q HA -0.213 4.127 4.340 -0.000 0.000 0.204 122 Q C 2.049 178.071 176.000 0.038 0.000 0.984 122 Q CA 1.894 57.725 55.803 0.046 0.000 0.846 122 Q CB -0.069 28.685 28.738 0.026 0.000 0.902 122 Q HN 0.532 nan 8.270 nan 0.000 0.421 123 E N 0.057 120.260 120.200 0.005 0.000 2.058 123 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 123 E C 1.971 178.607 176.600 0.061 0.000 0.997 123 E CA 1.250 57.659 56.400 0.015 0.000 0.801 123 E CB -0.140 29.533 29.700 -0.045 0.000 0.746 123 E HN 0.407 nan 8.360 nan 0.000 0.450 124 I N 0.924 121.513 120.570 0.032 0.000 2.252 124 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 124 I C 2.573 178.775 176.117 0.141 0.000 1.102 124 I CA 0.797 62.145 61.300 0.080 0.000 1.385 124 I CB -0.323 37.719 38.000 0.069 0.000 1.064 124 I HN 0.075 nan 8.210 nan 0.000 0.414 125 A N 1.200 124.088 122.820 0.113 0.000 1.883 125 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 125 A C 2.082 179.714 177.584 0.080 0.000 1.186 125 A CA 2.013 54.104 52.037 0.090 0.000 0.624 125 A CB -0.700 18.344 19.000 0.072 0.000 0.822 125 A HN 0.400 nan 8.150 nan 0.000 0.444 126 N N -0.978 117.773 118.700 0.085 0.000 2.084 126 N HA -0.146 4.594 4.740 -0.000 0.000 0.190 126 N C 1.448 177.008 175.510 0.082 0.000 1.030 126 N CA 1.505 54.597 53.050 0.070 0.000 0.849 126 N CB -0.657 37.872 38.487 0.070 0.000 1.012 126 N HN 0.543 nan 8.380 nan 0.000 0.423 127 F N 1.457 121.396 119.950 -0.018 0.000 2.171 127 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 127 F C 2.238 178.016 175.800 -0.036 0.000 1.090 127 F CA 1.626 59.612 58.000 -0.024 0.000 1.293 127 F CB -0.053 38.936 39.000 -0.019 0.000 1.013 127 F HN 0.126 nan 8.300 nan 0.000 0.486 128 T N -3.554 111.061 114.554 0.101 0.000 3.001 128 T HA 0.072 4.422 4.350 -0.000 0.000 0.251 128 T C 0.743 175.389 174.700 -0.090 0.000 1.040 128 T CA -0.395 61.709 62.100 0.006 0.000 0.985 128 T CB -0.860 68.058 68.868 0.083 0.000 1.011 128 T HN 0.215 nan 8.240 nan 0.000 0.509 129 N N 1.404 120.067 118.700 -0.062 0.000 2.365 129 N HA 0.194 4.934 4.740 -0.000 0.000 0.265 129 N C 1.339 176.755 175.510 -0.157 0.000 1.288 129 N CA 0.998 54.004 53.050 -0.072 0.000 0.869 129 N CB -0.137 38.335 38.487 -0.026 0.000 1.071 129 N HN 0.581 nan 8.380 nan 0.000 0.480 130 G N 2.876 111.534 108.800 -0.237 0.000 2.189 130 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 130 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 130 G C 0.738 175.297 174.900 -0.567 0.000 0.975 130 G CA 0.961 45.852 45.100 -0.348 0.000 0.644 130 G HN 0.678 nan 8.290 nan 0.000 0.537 131 K N -1.208 118.871 120.400 -0.536 0.000 2.418 131 K HA 0.171 4.491 4.320 -0.000 0.000 0.208 131 K C -0.047 176.334 176.600 -0.364 0.000 1.261 131 K CA 0.266 56.320 56.287 -0.389 0.000 0.874 131 K CB 0.522 32.870 32.500 -0.254 0.000 1.451 131 K HN 0.110 nan 8.250 nan 0.000 0.466 132 D N 0.296 120.532 120.400 -0.274 0.000 2.458 132 D HA 0.113 4.753 4.640 -0.000 0.000 0.258 132 D C 0.194 176.436 176.300 -0.096 0.000 1.134 132 D CA -0.452 53.471 54.000 -0.128 0.000 0.915 132 D CB 0.211 40.998 40.800 -0.021 0.000 1.028 132 D HN 0.021 nan 8.370 nan 0.000 0.508 133 Y N 1.150 121.456 120.300 0.011 0.000 2.151 133 Y HA -0.218 4.332 4.550 0.000 0.000 0.284 133 Y C 2.482 178.388 175.900 0.010 0.000 1.166 133 Y CA 1.435 59.540 58.100 0.008 0.000 1.163 133 Y CB -0.605 37.857 38.460 0.003 0.000 0.974 133 Y HN 0.296 nan 8.280 nan 0.000 0.511 134 T N -1.131 113.522 114.554 0.165 0.000 2.701 134 T HA -0.160 4.190 4.350 -0.000 0.000 0.263 134 T C 1.920 176.656 174.700 0.061 0.000 1.040 134 T CA 2.045 64.201 62.100 0.093 0.000 1.147 134 T CB -0.610 68.300 68.868 0.070 0.000 0.865 134 T HN 0.356 nan 8.240 nan 0.000 0.426 135 T N 0.995 115.583 114.554 0.057 0.000 2.821 135 T HA -0.119 4.231 4.350 -0.000 0.000 0.267 135 T C 2.248 176.982 174.700 0.056 0.000 1.046 135 T CA 0.969 63.099 62.100 0.051 0.000 1.139 135 T CB -0.779 68.126 68.868 0.061 0.000 0.871 135 T HN 0.475 nan 8.240 nan 0.000 0.454 136 C N 1.827 121.163 119.300 0.059 0.000 2.432 136 C HA -0.127 4.333 4.460 -0.000 0.000 0.277 136 C C 2.430 177.455 174.990 0.059 0.000 1.249 136 C CA 0.966 60.020 59.018 0.061 0.000 1.725 136 C CB -1.137 26.633 27.740 0.050 0.000 2.028 136 C HN 0.474 nan 8.230 nan 0.000 0.477 137 D N 0.415 120.853 120.400 0.062 0.000 2.144 137 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 137 D C 1.991 178.308 176.300 0.028 0.000 0.978 137 D CA 1.215 55.244 54.000 0.048 0.000 0.833 137 D CB -0.406 40.421 40.800 0.046 0.000 0.961 137 D HN 0.548 nan 8.370 nan 0.000 0.470 138 I N 1.162 121.736 120.570 0.006 0.000 2.127 138 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 138 I C 2.484 178.571 176.117 -0.051 0.000 1.075 138 I CA 1.232 62.513 61.300 -0.032 0.000 1.334 138 I CB -0.233 37.743 38.000 -0.040 0.000 1.040 138 I HN -0.068 nan 8.210 nan 0.000 0.405 139 A N 0.682 123.494 122.820 -0.014 0.000 1.902 139 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 139 A C 2.325 179.874 177.584 -0.059 0.000 1.181 139 A CA 1.700 53.734 52.037 -0.005 0.000 0.623 139 A CB -0.479 18.599 19.000 0.130 0.000 0.818 139 A HN 0.335 nan 8.150 nan 0.000 0.443 140 K N -1.454 118.940 120.400 -0.011 0.000 2.057 140 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 140 K C 2.073 178.631 176.600 -0.070 0.000 1.049 140 K CA 1.655 57.930 56.287 -0.020 0.000 0.931 140 K CB -0.386 32.123 32.500 0.015 0.000 0.714 140 K HN 0.787 nan 8.250 nan 0.000 0.440 141 H N 1.293 120.278 119.070 -0.142 0.000 2.290 141 H HA -0.079 4.477 4.556 0.000 0.000 0.298 141 H C 1.881 177.039 175.328 -0.284 0.000 1.087 141 H CA 1.944 57.892 56.048 -0.167 0.000 1.291 141 H CB -0.139 29.539 29.762 -0.141 0.000 1.369 141 H HN 0.075 nan 8.280 nan 0.000 0.492 142 I N -0.289 120.000 120.570 -0.469 0.000 2.179 142 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 142 I C 2.395 178.085 176.117 -0.712 0.000 1.088 142 I CA 0.997 61.754 61.300 -0.904 0.000 1.357 142 I CB -0.333 36.870 38.000 -1.328 0.000 1.051 142 I HN 0.310 nan 8.210 nan 0.000 0.409 143 L N 1.591 122.548 121.223 -0.444 0.000 2.013 143 L HA -0.241 4.099 4.340 -0.000 0.000 0.212 143 L C 2.616 179.365 176.870 -0.202 0.000 1.073 143 L CA 2.313 57.041 54.840 -0.187 0.000 0.753 143 L CB -0.913 41.117 42.059 -0.049 0.000 0.890 143 L HN 0.220 nan 8.230 nan 0.000 0.432 144 A N -0.883 121.798 122.820 -0.232 0.000 1.908 144 A HA -0.253 4.067 4.320 -0.000 0.000 0.218 144 A C 2.162 179.589 177.584 -0.263 0.000 1.181 144 A CA 2.007 53.921 52.037 -0.205 0.000 0.627 144 A CB -0.696 18.189 19.000 -0.191 0.000 0.818 144 A HN 0.670 nan 8.150 nan 0.000 0.445 145 E N -0.459 119.508 120.200 -0.389 0.000 2.106 145 E HA -0.163 4.187 4.350 -0.000 0.000 0.192 145 E C 1.921 178.136 176.600 -0.642 0.000 0.984 145 E CA 1.053 57.172 56.400 -0.467 0.000 0.806 145 E CB -0.163 29.295 29.700 -0.404 0.000 0.750 145 E HN 0.612 nan 8.360 nan 0.000 0.458 146 E N 1.141 121.084 120.200 -0.429 0.000 2.106 146 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 146 E C 1.880 178.423 176.600 -0.095 0.000 0.984 146 E CA 0.862 57.127 56.400 -0.225 0.000 0.806 146 E CB -0.182 29.505 29.700 -0.022 0.000 0.750 146 E HN 0.418 nan 8.360 nan 0.000 0.458 147 E N 0.850 120.991 120.200 -0.099 0.000 2.110 147 E HA -0.187 4.163 4.350 -0.000 0.000 0.193 147 E C 2.128 178.715 176.600 -0.021 0.000 0.988 147 E CA 0.826 57.205 56.400 -0.036 0.000 0.804 147 E CB -0.046 29.629 29.700 -0.042 0.000 0.745 147 E HN 0.346 nan 8.360 nan 0.000 0.458 148 E N 0.655 120.808 120.200 -0.079 0.000 2.072 148 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 148 E C 1.816 178.469 176.600 0.089 0.000 0.985 148 E CA 1.037 57.421 56.400 -0.026 0.000 0.801 148 E CB -0.049 29.607 29.700 -0.072 0.000 0.750 148 E HN 0.463 nan 8.360 nan 0.000 0.452 149 H N 0.054 119.093 119.070 -0.051 0.000 2.319 149 H HA -0.145 4.411 4.556 -0.000 0.000 0.297 149 H C 2.352 177.790 175.328 0.184 0.000 1.097 149 H CA 1.309 57.344 56.048 -0.020 0.000 1.285 149 H CB 0.005 29.689 29.762 -0.129 0.000 1.368 149 H HN 0.271 nan 8.280 nan 0.000 0.495 150 E N 0.809 121.160 120.200 0.253 0.000 2.049 150 E HA -0.293 4.057 4.350 -0.000 0.000 0.198 150 E C 2.351 179.044 176.600 0.155 0.000 1.007 150 E CA 1.483 57.997 56.400 0.189 0.000 0.809 150 E CB 0.019 29.790 29.700 0.118 0.000 0.749 150 E HN 0.285 nan 8.360 nan 0.000 0.450 151 Q N 1.014 120.881 119.800 0.112 0.000 2.096 151 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 151 Q C 1.628 177.664 176.000 0.060 0.000 0.982 151 Q CA 2.282 58.125 55.803 0.066 0.000 0.850 151 Q CB -0.242 28.518 28.738 0.037 0.000 0.901 151 Q HN 0.291 nan 8.270 nan 0.000 0.422 152 D N -0.392 120.082 120.400 0.123 0.000 2.123 152 D HA -0.155 4.485 4.640 -0.000 0.000 0.196 152 D C 1.882 178.231 176.300 0.081 0.000 0.992 152 D CA 1.255 55.310 54.000 0.092 0.000 0.833 152 D CB -0.168 40.805 40.800 0.287 0.000 0.954 152 D HN 0.327 nan 8.370 nan 0.000 0.455 153 L N 0.334 121.709 121.223 0.253 0.000 2.072 153 L HA -0.122 4.218 4.340 -0.000 0.000 0.205 153 L C 2.648 179.639 176.870 0.202 0.000 1.079 153 L CA 0.823 55.858 54.840 0.325 0.000 0.752 153 L CB -0.490 41.783 42.059 0.358 0.000 0.906 153 L HN 0.040 nan 8.230 nan 0.000 0.436 154 Q N 0.361 120.236 119.800 0.125 0.000 2.135 154 Q HA -0.254 4.086 4.340 -0.000 0.000 0.204 154 Q C 1.647 177.660 176.000 0.022 0.000 0.981 154 Q CA 1.929 57.776 55.803 0.073 0.000 0.856 154 Q CB 0.056 28.828 28.738 0.055 0.000 0.902 154 Q HN 0.448 nan 8.270 nan 0.000 0.425 155 D N -0.492 119.873 120.400 -0.057 0.000 2.123 155 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 155 D C 1.693 177.901 176.300 -0.154 0.000 0.992 155 D CA 1.248 55.157 54.000 -0.153 0.000 0.833 155 D CB -0.420 40.211 40.800 -0.281 0.000 0.954 155 D HN 0.383 nan 8.370 nan 0.000 0.455 156 Y N 0.932 121.235 120.300 0.004 0.000 2.145 156 Y HA -0.083 4.467 4.550 -0.000 0.000 0.286 156 Y C 2.547 178.438 175.900 -0.015 0.000 1.145 156 Y CA 0.496 58.584 58.100 -0.020 0.000 1.148 156 Y CB -0.794 37.642 38.460 -0.041 0.000 0.981 156 Y HN -0.049 nan 8.280 nan 0.000 0.507 157 L N -0.916 120.401 121.223 0.157 0.000 2.012 157 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 157 L C 2.341 179.240 176.870 0.048 0.000 1.073 157 L CA 1.978 56.872 54.840 0.089 0.000 0.748 157 L CB -1.064 41.044 42.059 0.083 0.000 0.891 157 L HN 0.225 nan 8.230 nan 0.000 0.431 158 T N -0.955 113.619 114.554 0.032 0.000 2.720 158 T HA -0.186 4.164 4.350 -0.000 0.000 0.268 158 T C 1.467 176.169 174.700 0.004 0.000 1.037 158 T CA 1.568 63.675 62.100 0.011 0.000 1.144 158 T CB -0.268 68.598 68.868 -0.003 0.000 0.864 158 T HN 0.354 nan 8.240 nan 0.000 0.444 159 D N 0.882 121.286 120.400 0.008 0.000 2.117 159 D HA 0.005 4.645 4.640 -0.000 0.000 0.198 159 D C 2.140 178.432 176.300 -0.012 0.000 0.982 159 D CA 0.825 54.826 54.000 0.003 0.000 0.828 159 D CB -0.308 40.505 40.800 0.021 0.000 0.967 159 D HN 0.365 nan 8.370 nan 0.000 0.464 160 I N 1.469 122.039 120.570 -0.001 0.000 2.202 160 I HA -0.235 3.935 4.170 -0.000 0.000 0.242 160 I C 2.605 178.688 176.117 -0.057 0.000 1.091 160 I CA 0.957 62.232 61.300 -0.042 0.000 1.368 160 I CB -0.269 37.718 38.000 -0.021 0.000 1.058 160 I HN -0.096 nan 8.210 nan 0.000 0.410 161 A N 0.897 123.702 122.820 -0.025 0.000 1.892 161 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 161 A C 2.407 179.975 177.584 -0.026 0.000 1.188 161 A CA 2.339 54.364 52.037 -0.020 0.000 0.631 161 A CB -0.750 18.248 19.000 -0.002 0.000 0.822 161 A HN 0.373 nan 8.150 nan 0.000 0.447 162 R N -1.103 119.384 120.500 -0.021 0.000 2.092 162 R HA -0.026 4.314 4.340 -0.000 0.000 0.231 162 R C 2.236 178.520 176.300 -0.026 0.000 1.119 162 R CA 1.661 57.754 56.100 -0.012 0.000 0.970 162 R CB -0.320 29.979 30.300 -0.002 0.000 0.864 162 R HN 0.568 nan 8.270 nan 0.000 0.440 163 M N 0.174 119.722 119.600 -0.087 0.000 2.080 163 M HA -0.213 4.267 4.480 -0.000 0.000 0.260 163 M C 2.297 178.432 176.300 -0.276 0.000 1.068 163 M CA 1.834 57.001 55.300 -0.222 0.000 1.109 163 M CB -0.201 32.171 32.600 -0.381 0.000 1.342 163 M HN 0.102 nan 8.290 nan 0.000 0.405 164 K N 0.315 120.598 120.400 -0.196 0.000 1.991 164 K HA -0.205 4.115 4.320 -0.000 0.000 0.212 164 K C 1.790 178.392 176.600 0.003 0.000 1.049 164 K CA 1.793 58.010 56.287 -0.116 0.000 0.932 164 K CB -0.075 32.382 32.500 -0.071 0.000 0.717 164 K HN 0.303 nan 8.250 nan 0.000 0.441 165 E N -0.158 120.051 120.200 0.015 0.000 2.035 165 E HA -0.257 4.093 4.350 -0.000 0.000 0.204 165 E C 2.074 178.734 176.600 0.100 0.000 1.025 165 E CA 1.662 58.091 56.400 0.048 0.000 0.835 165 E CB -0.273 29.447 29.700 0.034 0.000 0.764 165 E HN 0.228 nan 8.360 nan 0.000 0.457 166 S N -0.365 115.410 115.700 0.126 0.000 2.407 166 S HA -0.169 4.301 4.470 -0.000 0.000 0.235 166 S C 1.516 176.305 174.600 0.315 0.000 1.036 166 S CA 1.148 59.468 58.200 0.201 0.000 1.013 166 S CB -0.338 63.001 63.200 0.232 0.000 0.820 166 S HN 0.274 nan 8.310 nan 0.000 0.476 167 F N 0.670 120.623 119.950 0.005 0.000 2.811 167 F HA 0.311 4.838 4.527 -0.000 0.000 0.301 167 F C 0.754 176.556 175.800 0.003 0.000 1.151 167 F CA -0.407 57.596 58.000 0.004 0.000 1.412 167 F CB 0.214 39.216 39.000 0.004 0.000 1.113 167 F HN 0.122 nan 8.300 nan 0.000 0.579 168 L N 0.000 121.322 121.223 0.165 0.000 2.949 168 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 168 L CA 0.000 54.893 54.840 0.088 0.000 0.813 168 L CB 0.000 42.104 42.059 0.075 0.000 0.961 168 L HN 0.000 nan 8.230 nan 0.000 0.502