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 1l11_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGLWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.814 176.300 -0.810 0.000 1.140 1 M CA 0.000 54.803 55.300 -0.828 0.000 0.988 1 M CB 0.000 31.712 32.600 -1.479 0.000 1.302 2 N N 2.398 120.744 118.700 -0.591 0.000 2.697 2 N HA 0.517 5.256 4.740 -0.002 0.000 0.272 2 N C 0.012 175.385 175.510 -0.228 0.000 1.381 2 N CA -0.873 52.017 53.050 -0.266 0.000 0.797 2 N CB 0.505 38.964 38.487 -0.046 0.000 1.523 2 N HN 0.623 nan 8.380 nan 0.000 0.518 3 I N -0.338 120.187 120.570 -0.075 0.000 2.194 3 I HA -0.080 4.089 4.170 -0.002 0.000 0.246 3 I C 1.194 177.138 176.117 -0.288 0.000 1.093 3 I CA 1.469 62.657 61.300 -0.187 0.000 1.355 3 I CB -0.506 37.336 38.000 -0.262 0.000 1.046 3 I HN 0.611 nan 8.210 nan 0.000 0.413 4 F N 0.828 120.685 119.950 -0.155 0.000 2.134 4 F HA -0.172 4.354 4.527 -0.001 0.000 0.299 4 F C 2.504 178.334 175.800 0.050 0.000 1.097 4 F CA 1.790 59.729 58.000 -0.103 0.000 1.264 4 F CB -0.681 38.233 39.000 -0.142 0.000 1.001 4 F HN 0.112 nan 8.300 nan 0.000 0.479 5 E N -0.200 120.065 120.200 0.107 0.000 2.106 5 E HA -0.236 4.113 4.350 -0.002 0.000 0.192 5 E C 2.211 178.762 176.600 -0.081 0.000 0.984 5 E CA 1.137 57.535 56.400 -0.004 0.000 0.806 5 E CB -0.241 29.379 29.700 -0.133 0.000 0.750 5 E HN 0.413 nan 8.360 nan 0.000 0.458 6 M N 0.615 120.084 119.600 -0.218 0.000 2.086 6 M HA -0.167 4.312 4.480 -0.002 0.000 0.261 6 M C 2.072 178.302 176.300 -0.117 0.000 1.067 6 M CA 1.488 56.585 55.300 -0.338 0.000 1.116 6 M CB 0.022 32.367 32.600 -0.425 0.000 1.348 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.136 121.045 121.223 -0.071 0.000 2.201 7 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 7 L C 2.553 179.410 176.870 -0.022 0.000 1.105 7 L CA 1.127 55.931 54.840 -0.059 0.000 0.775 7 L CB -0.509 41.437 42.059 -0.188 0.000 0.913 7 L HN 0.384 nan 8.230 nan 0.000 0.440 8 R N 0.479 121.006 120.500 0.045 0.000 2.193 8 R HA -0.070 4.268 4.340 -0.002 0.000 0.213 8 R C 1.950 178.245 176.300 -0.009 0.000 1.055 8 R CA 1.152 57.224 56.100 -0.047 0.000 0.995 8 R CB -0.287 30.027 30.300 0.024 0.000 0.893 8 R HN 0.258 nan 8.270 nan 0.000 0.459 9 I N 0.738 121.339 120.570 0.051 0.000 2.286 9 I HA -0.181 3.988 4.170 -0.002 0.000 0.245 9 I C 1.339 177.516 176.117 0.100 0.000 1.104 9 I CA 1.293 62.650 61.300 0.096 0.000 1.397 9 I CB -0.173 37.948 38.000 0.203 0.000 1.072 9 I HN 0.180 nan 8.210 nan 0.000 0.417 10 D N 0.311 120.792 120.400 0.136 0.000 2.183 10 D HA -0.118 4.521 4.640 -0.002 0.000 0.203 10 D C 2.074 178.429 176.300 0.093 0.000 0.969 10 D CA 1.030 55.112 54.000 0.136 0.000 0.842 10 D CB 0.027 40.943 40.800 0.194 0.000 0.957 10 D HN 0.313 nan 8.370 nan 0.000 0.484 11 E N -0.229 120.005 120.200 0.055 0.000 2.290 11 E HA 0.241 4.590 4.350 -0.002 0.000 0.197 11 E C 1.338 177.947 176.600 0.016 0.000 0.948 11 E CA 0.558 57.001 56.400 0.072 0.000 0.895 11 E CB 0.754 30.498 29.700 0.073 0.000 0.865 11 E HN 0.175 nan 8.360 nan 0.000 0.486 12 G N 1.528 110.305 108.800 -0.037 0.000 2.760 12 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.246 12 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.246 12 G C -1.062 173.782 174.900 -0.093 0.000 1.359 12 G CA -0.165 44.893 45.100 -0.070 0.000 0.861 12 G HN 0.162 nan 8.290 nan 0.000 0.541 13 L N 0.169 121.334 121.223 -0.097 0.000 2.439 13 L HA 0.870 5.209 4.340 -0.002 0.000 0.270 13 L C -0.201 176.622 176.870 -0.077 0.000 0.972 13 L CA -0.766 54.029 54.840 -0.075 0.000 0.836 13 L CB 1.651 43.672 42.059 -0.063 0.000 1.255 13 L HN 0.782 nan 8.230 nan 0.000 0.404 14 R N 5.990 126.470 120.500 -0.034 0.000 2.538 14 R HA 0.439 4.778 4.340 -0.002 0.000 0.292 14 R C -0.202 176.151 176.300 0.088 0.000 1.008 14 R CA -0.618 55.466 56.100 -0.026 0.000 0.896 14 R CB 1.828 32.008 30.300 -0.201 0.000 1.187 14 R HN 0.752 nan 8.270 nan 0.000 0.440 15 L N 1.091 122.350 121.223 0.059 0.000 2.592 15 L HA 0.185 4.524 4.340 -0.002 0.000 0.227 15 L C 0.404 177.324 176.870 0.084 0.000 1.127 15 L CA 0.429 55.309 54.840 0.067 0.000 0.884 15 L CB -0.128 41.953 42.059 0.036 0.000 1.065 15 L HN 0.282 nan 8.230 nan 0.000 0.457 16 K N 0.654 121.125 120.400 0.119 0.000 2.371 16 K HA 0.456 4.775 4.320 -0.002 0.000 0.251 16 K C -0.363 176.356 176.600 0.199 0.000 0.934 16 K CA -0.565 55.795 56.287 0.122 0.000 0.798 16 K CB 1.543 34.099 32.500 0.093 0.000 1.204 16 K HN -0.131 nan 8.250 nan 0.000 0.427 17 I N 5.240 125.893 120.570 0.139 0.000 2.845 17 I HA -0.051 4.117 4.170 -0.002 0.000 0.296 17 I C -0.075 176.192 176.117 0.251 0.000 1.216 17 I CA 0.643 62.026 61.300 0.139 0.000 1.438 17 I CB -0.102 37.921 38.000 0.038 0.000 1.342 17 I HN 0.653 nan 8.210 nan 0.000 0.577 18 Y N 4.179 124.585 120.300 0.175 0.000 2.677 18 Y HA 0.656 5.205 4.550 -0.002 0.000 0.334 18 Y C -1.244 174.764 175.900 0.180 0.000 1.154 18 Y CA -1.579 56.617 58.100 0.159 0.000 1.070 18 Y CB 0.952 39.467 38.460 0.091 0.000 1.294 18 Y HN 0.274 nan 8.280 nan 0.000 0.475 19 K N 1.533 122.035 120.400 0.170 0.000 2.138 19 K HA 0.253 4.572 4.320 -0.002 0.000 0.263 19 K C -1.170 175.483 176.600 0.089 0.000 0.965 19 K CA -0.824 55.447 56.287 -0.026 0.000 0.868 19 K CB 1.241 33.672 32.500 -0.115 0.000 1.083 19 K HN 0.665 nan 8.250 nan 0.000 0.443 20 D N 0.500 120.884 120.400 -0.028 0.000 2.319 20 D HA -0.068 4.571 4.640 -0.002 0.000 0.235 20 D C 1.009 177.322 176.300 0.022 0.000 1.304 20 D CA 0.743 54.765 54.000 0.037 0.000 0.894 20 D CB 0.555 41.330 40.800 -0.042 0.000 1.183 20 D HN 0.410 nan 8.370 nan 0.000 0.472 21 T N -0.083 114.492 114.554 0.036 0.000 2.962 21 T HA -0.106 4.243 4.350 -0.002 0.000 0.270 21 T C 1.362 176.013 174.700 -0.083 0.000 1.088 21 T CA 0.914 63.013 62.100 -0.001 0.000 1.127 21 T CB -0.077 68.805 68.868 0.024 0.000 0.883 21 T HN 0.344 nan 8.240 nan 0.000 0.493 22 E N -0.225 119.881 120.200 -0.157 0.000 2.435 22 E HA 0.177 4.526 4.350 -0.002 0.000 0.195 22 E C 1.533 177.770 176.600 -0.605 0.000 1.029 22 E CA 0.279 56.455 56.400 -0.372 0.000 0.865 22 E CB 0.139 29.628 29.700 -0.351 0.000 0.833 22 E HN 0.519 nan 8.360 nan 0.000 0.510 23 G N 0.304 108.845 108.800 -0.431 0.000 2.159 23 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.227 23 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.227 23 G C -0.186 174.469 174.900 -0.408 0.000 0.986 23 G CA -0.115 44.752 45.100 -0.388 0.000 0.651 23 G HN 0.251 nan 8.290 nan 0.000 0.523 24 Y N -0.426 119.764 120.300 -0.182 0.000 2.307 24 Y HA 0.586 5.135 4.550 -0.002 0.000 0.324 24 Y C 0.952 176.709 175.900 -0.238 0.000 1.238 24 Y CA -1.298 56.672 58.100 -0.216 0.000 1.280 24 Y CB 0.713 39.108 38.460 -0.108 0.000 1.248 24 Y HN 0.144 nan 8.280 nan 0.000 0.508 25 Y N 1.562 121.918 120.300 0.094 0.000 2.465 25 Y HA 0.189 4.738 4.550 -0.002 0.000 0.331 25 Y C 0.363 176.178 175.900 -0.141 0.000 1.102 25 Y CA 0.211 58.282 58.100 -0.048 0.000 1.358 25 Y CB 0.538 38.990 38.460 -0.013 0.000 1.213 25 Y HN 0.561 nan 8.280 nan 0.000 0.525 26 T N 4.763 119.216 114.554 -0.167 0.000 2.864 26 T HA 0.651 5.000 4.350 -0.002 0.000 0.299 26 T C -1.250 173.243 174.700 -0.345 0.000 1.166 26 T CA -0.731 61.162 62.100 -0.345 0.000 1.007 26 T CB 2.139 70.608 68.868 -0.665 0.000 1.219 26 T HN 0.532 nan 8.240 nan 0.000 0.506 27 I N -0.468 120.073 120.570 -0.048 0.000 3.093 27 I HA 0.571 4.740 4.170 -0.002 0.000 0.308 27 I C 0.567 176.852 176.117 0.280 0.000 1.303 27 I CA 0.236 61.635 61.300 0.166 0.000 0.975 27 I CB 1.668 39.743 38.000 0.125 0.000 1.286 27 I HN 0.927 nan 8.210 nan 0.000 0.459 28 G N 4.223 113.182 108.800 0.265 0.000 2.556 28 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.283 28 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.283 28 G C -0.157 174.836 174.900 0.155 0.000 1.177 28 G CA 0.314 45.515 45.100 0.169 0.000 0.978 28 G HN 0.702 nan 8.290 nan 0.000 0.554 29 I N 2.725 123.333 120.570 0.063 0.000 2.234 29 I HA 0.473 4.642 4.170 -0.002 0.000 0.287 29 I C 1.436 177.664 176.117 0.185 0.000 1.131 29 I CA 0.983 62.238 61.300 -0.075 0.000 1.335 29 I CB 0.176 37.769 38.000 -0.679 0.000 1.511 29 I HN 1.813 nan 8.210 nan 0.000 0.588 30 G N 2.606 111.588 108.800 0.304 0.000 2.198 30 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.260 30 G C 0.208 175.245 174.900 0.228 0.000 1.025 30 G CA -0.037 45.277 45.100 0.356 0.000 0.769 30 G HN 0.724 nan 8.290 nan 0.000 0.507 31 H N -0.186 118.966 119.070 0.136 0.000 3.067 31 H HA 0.511 5.066 4.556 -0.002 0.000 0.265 31 H C 0.816 176.136 175.328 -0.014 0.000 1.234 31 H CA -0.769 55.305 56.048 0.044 0.000 1.452 31 H CB 0.197 30.008 29.762 0.081 0.000 1.527 31 H HN 0.384 nan 8.280 nan 0.000 0.486 32 L N 5.259 126.259 121.223 -0.371 0.000 2.540 32 L HA 0.005 4.344 4.340 -0.002 0.000 0.276 32 L C -0.133 176.589 176.870 -0.247 0.000 1.212 32 L CA 0.589 55.282 54.840 -0.246 0.000 0.893 32 L CB 0.295 42.214 42.059 -0.233 0.000 1.138 32 L HN 0.841 nan 8.230 nan 0.000 0.491 33 L N 2.932 124.117 121.223 -0.063 0.000 2.269 33 L HA 0.270 4.608 4.340 -0.002 0.000 0.200 33 L C 0.860 177.714 176.870 -0.027 0.000 1.069 33 L CA 0.692 55.536 54.840 0.006 0.000 0.804 33 L CB -0.088 42.009 42.059 0.063 0.000 0.987 33 L HN 0.785 nan 8.230 nan 0.000 0.468 34 T N -1.800 112.745 114.554 -0.015 0.000 2.885 34 T HA 0.241 4.590 4.350 -0.002 0.000 0.322 34 T C -0.311 174.320 174.700 -0.115 0.000 1.387 34 T CA -0.631 61.441 62.100 -0.047 0.000 1.041 34 T CB 1.670 70.549 68.868 0.018 0.000 1.287 34 T HN -0.028 nan 8.240 nan 0.000 0.491 35 K N 1.060 121.309 120.400 -0.251 0.000 2.367 35 K HA 0.185 4.504 4.320 -0.002 0.000 0.194 35 K C 0.920 177.466 176.600 -0.090 0.000 1.027 35 K CA -0.083 55.897 56.287 -0.512 0.000 1.075 35 K CB 0.411 32.484 32.500 -0.711 0.000 0.845 35 K HN 0.493 nan 8.250 nan 0.000 0.529 36 S N 1.796 117.502 115.700 0.009 0.000 2.572 36 S HA 0.104 4.573 4.470 -0.002 0.000 0.279 36 S C -1.851 172.867 174.600 0.196 0.000 1.341 36 S CA -1.252 57.000 58.200 0.087 0.000 1.043 36 S CB 0.834 64.071 63.200 0.062 0.000 0.887 36 S HN -0.090 nan 8.310 nan 0.000 0.516 37 P HA 0.101 nan 4.420 nan 0.000 0.233 37 P C -0.361 177.129 177.300 0.317 0.000 1.167 37 P CA 0.270 63.490 63.100 0.201 0.000 0.770 37 P CB -0.079 31.689 31.700 0.113 0.000 0.837 38 S N 0.353 116.187 115.700 0.224 0.000 2.475 38 S HA 0.219 4.688 4.470 -0.002 0.000 0.281 38 S C 1.064 175.651 174.600 -0.022 0.000 1.198 38 S CA -0.723 57.554 58.200 0.128 0.000 1.063 38 S CB 1.009 64.236 63.200 0.044 0.000 0.972 38 S HN -0.057 nan 8.310 nan 0.000 0.486 39 L N 2.149 123.280 121.223 -0.152 0.000 2.187 39 L HA -0.160 4.179 4.340 -0.002 0.000 0.213 39 L C 1.449 178.143 176.870 -0.293 0.000 1.100 39 L CA 1.309 55.840 54.840 -0.514 0.000 0.765 39 L CB -0.413 41.502 42.059 -0.239 0.000 0.904 39 L HN 0.684 nan 8.230 nan 0.000 0.437 40 N N 0.055 118.674 118.700 -0.135 0.000 2.250 40 N HA -0.080 4.659 4.740 -0.002 0.000 0.181 40 N C 1.842 177.303 175.510 -0.081 0.000 1.017 40 N CA 1.272 54.268 53.050 -0.091 0.000 0.866 40 N CB -0.041 38.419 38.487 -0.045 0.000 0.985 40 N HN 0.341 nan 8.380 nan 0.000 0.429 41 A N 1.351 124.133 122.820 -0.062 0.000 1.877 41 A HA -0.035 4.284 4.320 -0.002 0.000 0.216 41 A C 2.399 179.945 177.584 -0.063 0.000 1.186 41 A CA 2.010 54.024 52.037 -0.039 0.000 0.620 41 A CB -0.903 18.095 19.000 -0.003 0.000 0.822 41 A HN 0.301 nan 8.150 nan 0.000 0.443 42 A N -0.373 122.373 122.820 -0.124 0.000 1.892 42 A HA -0.232 4.087 4.320 -0.002 0.000 0.218 42 A C 2.093 179.602 177.584 -0.124 0.000 1.188 42 A CA 2.366 54.310 52.037 -0.155 0.000 0.631 42 A CB -0.484 18.271 19.000 -0.408 0.000 0.822 42 A HN 0.458 nan 8.150 nan 0.000 0.447 43 K N -0.319 119.994 120.400 -0.145 0.000 2.147 43 K HA -0.089 4.230 4.320 -0.002 0.000 0.205 43 K C 2.422 178.991 176.600 -0.052 0.000 1.049 43 K CA 1.323 57.556 56.287 -0.091 0.000 0.936 43 K CB -0.231 32.218 32.500 -0.085 0.000 0.722 43 K HN 0.496 nan 8.250 nan 0.000 0.446 44 S N 0.322 115.994 115.700 -0.047 0.000 2.371 44 S HA -0.118 4.351 4.470 -0.002 0.000 0.224 44 S C 1.708 176.298 174.600 -0.017 0.000 1.029 44 S CA 0.977 59.160 58.200 -0.028 0.000 0.978 44 S CB -0.147 63.038 63.200 -0.026 0.000 0.833 44 S HN 0.205 nan 8.310 nan 0.000 0.466 45 E N 1.011 121.202 120.200 -0.015 0.000 2.077 45 E HA -0.111 4.237 4.350 -0.002 0.000 0.193 45 E C 2.102 178.710 176.600 0.013 0.000 0.989 45 E CA 0.943 57.346 56.400 0.004 0.000 0.800 45 E CB -0.707 29.000 29.700 0.011 0.000 0.746 45 E HN 0.483 nan 8.360 nan 0.000 0.452 46 L N 2.011 123.236 121.223 0.004 0.000 2.013 46 L HA -0.210 4.129 4.340 -0.002 0.000 0.212 46 L C 1.526 178.392 176.870 -0.006 0.000 1.073 46 L CA 2.036 56.878 54.840 0.003 0.000 0.753 46 L CB -0.546 41.510 42.059 -0.006 0.000 0.890 46 L HN -0.066 nan 8.230 nan 0.000 0.432 47 D N -0.717 119.677 120.400 -0.010 0.000 2.178 47 D HA -0.185 4.454 4.640 -0.002 0.000 0.202 47 D C 2.140 178.436 176.300 -0.007 0.000 0.974 47 D CA 1.125 55.119 54.000 -0.010 0.000 0.841 47 D CB -0.064 40.729 40.800 -0.011 0.000 0.953 47 D HN 0.428 nan 8.370 nan 0.000 0.478 48 K N 0.667 121.065 120.400 -0.004 0.000 2.057 48 K HA -0.060 4.259 4.320 -0.002 0.000 0.206 48 K C 1.954 178.554 176.600 -0.000 0.000 1.050 48 K CA 1.200 57.487 56.287 -0.000 0.000 0.935 48 K CB 0.009 32.511 32.500 0.003 0.000 0.715 48 K HN 0.017 nan 8.250 nan 0.000 0.439 49 A N 0.939 123.759 122.820 -0.000 0.000 1.930 49 A HA -0.086 4.233 4.320 -0.002 0.000 0.217 49 A C 1.912 179.477 177.584 -0.033 0.000 1.175 49 A CA 1.154 53.182 52.037 -0.015 0.000 0.627 49 A CB -0.245 18.741 19.000 -0.022 0.000 0.815 49 A HN 0.300 nan 8.150 nan 0.000 0.443 50 I N -1.914 118.640 120.570 -0.027 0.000 3.265 50 I HA 0.154 4.323 4.170 -0.002 0.000 0.282 50 I C 1.770 177.879 176.117 -0.013 0.000 1.207 50 I CA 1.323 62.609 61.300 -0.024 0.000 1.449 50 I CB -1.156 36.832 38.000 -0.021 0.000 1.121 50 I HN 0.520 nan 8.210 nan 0.000 0.442 51 G N 2.733 111.527 108.800 -0.010 0.000 2.132 51 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.228 51 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.228 51 G C 0.378 175.275 174.900 -0.006 0.000 1.000 51 G CA 0.443 45.539 45.100 -0.006 0.000 0.693 51 G HN 0.577 nan 8.290 nan 0.000 0.515 52 R N -1.979 118.517 120.500 -0.006 0.000 2.781 52 R HA 0.565 4.904 4.340 -0.002 0.000 0.268 52 R C -1.211 175.085 176.300 -0.006 0.000 1.047 52 R CA -1.003 55.094 56.100 -0.005 0.000 0.925 52 R CB 0.242 30.540 30.300 -0.004 0.000 1.246 52 R HN 0.002 nan 8.270 nan 0.000 0.456 53 N N -0.262 118.434 118.700 -0.006 0.000 2.406 53 N HA 0.230 4.968 4.740 -0.002 0.000 0.251 53 N C -0.323 175.184 175.510 -0.006 0.000 1.069 53 N CA -0.311 52.735 53.050 -0.007 0.000 0.947 53 N CB 0.919 39.402 38.487 -0.006 0.000 1.111 53 N HN 0.512 nan 8.380 nan 0.000 0.497 54 C N 1.327 120.623 119.300 -0.007 0.000 2.791 54 C HA 0.262 4.721 4.460 -0.002 0.000 0.288 54 C C 1.107 176.094 174.990 -0.004 0.000 1.271 54 C CA -0.363 58.653 59.018 -0.004 0.000 1.726 54 C CB -1.323 26.415 27.740 -0.004 0.000 2.145 54 C HN 0.941 nan 8.230 nan 0.000 0.572 55 N N 0.186 118.881 118.700 -0.009 0.000 2.735 55 N HA -0.140 4.599 4.740 -0.002 0.000 0.248 55 N C 0.744 176.248 175.510 -0.009 0.000 1.083 55 N CA 1.435 54.479 53.050 -0.010 0.000 0.703 55 N CB -1.328 37.156 38.487 -0.005 0.000 1.005 55 N HN 0.919 nan 8.380 nan 0.000 0.550 56 G N -2.547 106.245 108.800 -0.013 0.000 2.148 56 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.254 56 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.254 56 G C 0.048 174.958 174.900 0.016 0.000 0.981 56 G CA 0.674 45.769 45.100 -0.008 0.000 0.670 56 G HN 1.338 nan 8.290 nan 0.000 0.528 57 V N 1.392 121.316 119.914 0.015 0.000 2.760 57 V HA 0.824 4.943 4.120 -0.002 0.000 0.309 57 V C 0.009 176.115 176.094 0.021 0.000 1.077 57 V CA -0.494 61.821 62.300 0.025 0.000 0.910 57 V CB 1.819 33.654 31.823 0.021 0.000 1.008 57 V HN 0.906 nan 8.190 nan 0.000 0.424 58 I N 2.903 123.489 120.570 0.028 0.000 3.067 58 I HA 0.841 5.010 4.170 -0.002 0.000 0.312 58 I C 0.200 176.330 176.117 0.021 0.000 1.073 58 I CA -0.553 60.760 61.300 0.021 0.000 1.016 58 I CB 2.360 40.373 38.000 0.021 0.000 1.227 58 I HN 0.690 nan 8.210 nan 0.000 0.456 59 T N -0.859 113.705 114.554 0.016 0.000 2.847 59 T HA 0.293 4.642 4.350 -0.002 0.000 0.279 59 T C 0.791 175.502 174.700 0.019 0.000 0.984 59 T CA -0.451 61.658 62.100 0.015 0.000 0.988 59 T CB 1.724 70.598 68.868 0.010 0.000 1.040 59 T HN 0.886 nan 8.240 nan 0.000 0.528 60 K N 0.332 120.742 120.400 0.017 0.000 2.032 60 K HA -0.194 4.125 4.320 -0.002 0.000 0.209 60 K C 1.777 178.394 176.600 0.028 0.000 1.048 60 K CA 2.048 58.347 56.287 0.020 0.000 0.927 60 K CB -0.513 31.994 32.500 0.013 0.000 0.712 60 K HN 0.748 nan 8.250 nan 0.000 0.441 61 D N 0.162 120.574 120.400 0.021 0.000 2.116 61 D HA -0.176 4.463 4.640 -0.002 0.000 0.193 61 D C 1.609 177.926 176.300 0.028 0.000 0.998 61 D CA 1.729 55.742 54.000 0.021 0.000 0.836 61 D CB 0.154 40.961 40.800 0.012 0.000 0.951 61 D HN 0.336 nan 8.370 nan 0.000 0.449 62 E N -0.360 119.854 120.200 0.023 0.000 2.152 62 E HA -0.067 4.282 4.350 -0.002 0.000 0.192 62 E C 2.047 178.666 176.600 0.031 0.000 0.983 62 E CA 0.698 57.109 56.400 0.019 0.000 0.818 62 E CB -0.021 29.684 29.700 0.008 0.000 0.758 62 E HN 0.270 nan 8.360 nan 0.000 0.467 63 A N 1.500 124.346 122.820 0.044 0.000 1.898 63 A HA -0.224 4.095 4.320 -0.002 0.000 0.216 63 A C 1.899 179.557 177.584 0.124 0.000 1.181 63 A CA 1.343 53.419 52.037 0.065 0.000 0.620 63 A CB -0.316 18.715 19.000 0.051 0.000 0.819 63 A HN 0.142 nan 8.150 nan 0.000 0.442 64 E N -0.505 119.771 120.200 0.127 0.000 2.150 64 E HA -0.166 4.182 4.350 -0.002 0.000 0.193 64 E C 2.037 178.757 176.600 0.200 0.000 0.985 64 E CA 1.079 57.605 56.400 0.210 0.000 0.814 64 E CB -0.104 29.674 29.700 0.130 0.000 0.752 64 E HN 0.660 nan 8.360 nan 0.000 0.466 65 K N 1.244 121.712 120.400 0.114 0.000 2.057 65 K HA -0.134 4.185 4.320 -0.002 0.000 0.206 65 K C 2.111 178.775 176.600 0.108 0.000 1.050 65 K CA 0.855 57.192 56.287 0.085 0.000 0.935 65 K CB -0.009 32.515 32.500 0.040 0.000 0.715 65 K HN 0.089 nan 8.250 nan 0.000 0.439 66 L N 0.176 121.456 121.223 0.095 0.000 2.083 66 L HA -0.143 4.196 4.340 -0.002 0.000 0.209 66 L C 2.417 179.462 176.870 0.290 0.000 1.083 66 L CA 1.192 56.074 54.840 0.070 0.000 0.752 66 L CB -0.440 41.543 42.059 -0.127 0.000 0.899 66 L HN 0.238 nan 8.230 nan 0.000 0.433 67 F N 1.107 121.163 119.950 0.176 0.000 2.102 67 F HA -0.255 4.271 4.527 -0.002 0.000 0.298 67 F C 2.228 178.227 175.800 0.331 0.000 1.105 67 F CA 1.629 59.803 58.000 0.290 0.000 1.239 67 F CB -0.053 39.106 39.000 0.265 0.000 0.991 67 F HN 0.145 nan 8.300 nan 0.000 0.474 68 N N -0.139 118.734 118.700 0.288 0.000 2.149 68 N HA -0.240 4.499 4.740 -0.002 0.000 0.188 68 N C 1.646 177.253 175.510 0.162 0.000 1.019 68 N CA 1.512 54.677 53.050 0.192 0.000 0.857 68 N CB -0.166 38.373 38.487 0.086 0.000 0.997 68 N HN 0.475 nan 8.380 nan 0.000 0.426 69 Q N 0.433 120.327 119.800 0.157 0.000 2.079 69 Q HA -0.137 4.202 4.340 -0.002 0.000 0.200 69 Q C 1.116 177.203 176.000 0.145 0.000 0.974 69 Q CA 1.106 56.983 55.803 0.124 0.000 0.840 69 Q CB 0.059 28.859 28.738 0.104 0.000 0.898 69 Q HN 0.398 nan 8.270 nan 0.000 0.430 70 D N 0.082 120.621 120.400 0.232 0.000 2.117 70 D HA -0.127 4.512 4.640 -0.002 0.000 0.197 70 D C 2.009 178.446 176.300 0.229 0.000 0.987 70 D CA 0.968 55.110 54.000 0.237 0.000 0.829 70 D CB -0.235 40.756 40.800 0.317 0.000 0.961 70 D HN 0.055 nan 8.370 nan 0.000 0.460 71 V N 1.043 121.073 119.914 0.194 0.000 2.295 71 V HA -0.238 3.881 4.120 -0.002 0.000 0.246 71 V C 2.147 178.237 176.094 -0.007 0.000 1.049 71 V CA 1.881 64.178 62.300 -0.006 0.000 1.024 71 V CB -0.520 31.016 31.823 -0.479 0.000 0.648 71 V HN 0.085 nan 8.190 nan 0.000 0.447 72 D N 0.310 120.729 120.400 0.032 0.000 2.104 72 D HA -0.178 4.461 4.640 -0.002 0.000 0.194 72 D C 2.113 178.419 176.300 0.010 0.000 0.994 72 D CA 1.645 55.661 54.000 0.026 0.000 0.830 72 D CB -0.181 40.649 40.800 0.049 0.000 0.959 72 D HN 0.373 nan 8.370 nan 0.000 0.452 73 A N 0.274 123.110 122.820 0.026 0.000 1.933 73 A HA 0.032 4.351 4.320 -0.002 0.000 0.218 73 A C 2.334 179.911 177.584 -0.011 0.000 1.175 73 A CA 2.125 54.166 52.037 0.007 0.000 0.628 73 A CB -0.985 18.024 19.000 0.015 0.000 0.814 73 A HN 0.329 nan 8.150 nan 0.000 0.444 74 A N -0.537 122.289 122.820 0.010 0.000 1.877 74 A HA -0.002 4.317 4.320 -0.002 0.000 0.216 74 A C 2.234 179.785 177.584 -0.055 0.000 1.186 74 A CA 1.793 53.831 52.037 0.002 0.000 0.620 74 A CB -0.972 18.080 19.000 0.086 0.000 0.822 74 A HN 0.384 nan 8.150 nan 0.000 0.443 75 V N -0.038 119.832 119.914 -0.073 0.000 2.295 75 V HA -0.269 3.850 4.120 -0.002 0.000 0.246 75 V C 2.644 178.634 176.094 -0.172 0.000 1.049 75 V CA 2.297 64.505 62.300 -0.153 0.000 1.024 75 V CB -0.819 30.936 31.823 -0.113 0.000 0.648 75 V HN 0.517 nan 8.190 nan 0.000 0.447 76 R N -0.013 120.428 120.500 -0.098 0.000 2.120 76 R HA -0.090 4.248 4.340 -0.002 0.000 0.234 76 R C 2.438 178.689 176.300 -0.082 0.000 1.123 76 R CA 1.348 57.400 56.100 -0.081 0.000 0.975 76 R CB -0.727 29.546 30.300 -0.044 0.000 0.866 76 R HN 0.607 nan 8.270 nan 0.000 0.446 77 G N 1.092 109.847 108.800 -0.075 0.000 2.404 77 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.215 77 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.215 77 G C 1.427 176.275 174.900 -0.086 0.000 1.174 77 G CA 0.492 45.552 45.100 -0.067 0.000 0.780 77 G HN 0.148 nan 8.290 nan 0.000 0.537 78 I N 0.535 121.028 120.570 -0.128 0.000 2.151 78 I HA -0.209 3.960 4.170 -0.002 0.000 0.243 78 I C 2.601 178.621 176.117 -0.163 0.000 1.080 78 I CA 0.989 62.191 61.300 -0.164 0.000 1.339 78 I CB -0.142 37.670 38.000 -0.314 0.000 1.039 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.348 120.760 121.223 -0.191 0.000 2.376 79 L HA -0.099 4.239 4.340 -0.002 0.000 0.219 79 L C 2.397 179.226 176.870 -0.068 0.000 1.133 79 L CA 0.873 55.632 54.840 -0.136 0.000 0.816 79 L CB -0.405 41.572 42.059 -0.138 0.000 0.933 79 L HN 0.159 nan 8.230 nan 0.000 0.449 80 R N -0.768 119.696 120.500 -0.061 0.000 2.290 80 R HA 0.075 4.414 4.340 -0.002 0.000 0.197 80 R C 0.664 176.947 176.300 -0.028 0.000 0.913 80 R CA -0.149 55.929 56.100 -0.037 0.000 1.040 80 R CB 0.182 30.462 30.300 -0.034 0.000 0.992 80 R HN 0.208 nan 8.270 nan 0.000 0.500 81 N N 0.631 119.311 118.700 -0.034 0.000 2.444 81 N HA 0.069 4.808 4.740 -0.002 0.000 0.271 81 N C 0.376 175.881 175.510 -0.009 0.000 1.069 81 N CA 0.093 53.130 53.050 -0.021 0.000 0.965 81 N CB 1.752 40.224 38.487 -0.026 0.000 1.092 81 N HN 0.046 nan 8.380 nan 0.000 0.476 82 A N 4.190 127.008 122.820 -0.004 0.000 2.067 82 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 82 A C 1.918 179.507 177.584 0.008 0.000 1.158 82 A CA 1.339 53.378 52.037 0.003 0.000 0.661 82 A CB 0.044 19.045 19.000 0.002 0.000 0.801 82 A HN 0.711 nan 8.150 nan 0.000 0.452 83 K N -0.760 119.645 120.400 0.008 0.000 2.242 83 K HA 0.284 4.603 4.320 -0.002 0.000 0.200 83 K C 1.626 178.238 176.600 0.021 0.000 1.050 83 K CA 0.492 56.787 56.287 0.013 0.000 0.981 83 K CB -0.061 32.447 32.500 0.013 0.000 0.795 83 K HN 0.455 nan 8.250 nan 0.000 0.477 84 L N 0.354 121.588 121.223 0.018 0.000 2.168 84 L HA 0.030 4.369 4.340 -0.002 0.000 0.203 84 L C 2.357 179.267 176.870 0.066 0.000 1.078 84 L CA 0.765 55.625 54.840 0.033 0.000 0.780 84 L CB -0.320 41.745 42.059 0.009 0.000 0.939 84 L HN 0.070 nan 8.230 nan 0.000 0.451 85 K N 0.744 121.169 120.400 0.042 0.000 2.044 85 K HA -0.185 4.134 4.320 -0.002 0.000 0.210 85 K C -0.510 176.156 176.600 0.109 0.000 1.049 85 K CA 1.832 58.157 56.287 0.064 0.000 0.927 85 K CB -0.829 31.687 32.500 0.026 0.000 0.713 85 K HN 0.182 nan 8.250 nan 0.000 0.443 86 P HA -0.112 nan 4.420 nan 0.000 0.217 86 P C 1.547 178.894 177.300 0.079 0.000 1.150 86 P CA 1.027 64.166 63.100 0.066 0.000 0.832 86 P CB -0.047 31.676 31.700 0.038 0.000 0.787 87 V N -0.966 119.000 119.914 0.087 0.000 2.307 87 V HA -0.262 3.857 4.120 -0.002 0.000 0.245 87 V C 2.520 178.689 176.094 0.125 0.000 1.045 87 V CA 1.697 64.050 62.300 0.088 0.000 1.024 87 V CB -1.621 30.245 31.823 0.073 0.000 0.651 87 V HN -0.031 nan 8.190 nan 0.000 0.449 88 Y N 1.540 121.866 120.300 0.043 0.000 2.069 88 Y HA -0.328 4.220 4.550 -0.003 0.000 0.278 88 Y C 2.491 178.419 175.900 0.045 0.000 1.175 88 Y CA 2.317 60.446 58.100 0.048 0.000 1.134 88 Y CB -0.321 38.158 38.460 0.031 0.000 0.965 88 Y HN 0.301 nan 8.280 nan 0.000 0.498 89 D N -0.892 119.620 120.400 0.186 0.000 2.182 89 D HA -0.170 4.469 4.640 -0.002 0.000 0.201 89 D C 2.373 178.687 176.300 0.024 0.000 0.986 89 D CA 1.618 55.677 54.000 0.097 0.000 0.847 89 D CB -0.483 40.380 40.800 0.105 0.000 0.942 89 D HN 0.486 nan 8.370 nan 0.000 0.467 90 S N -0.598 115.122 115.700 0.033 0.000 2.489 90 S HA 0.005 4.474 4.470 -0.002 0.000 0.228 90 S C 1.017 175.642 174.600 0.041 0.000 0.995 90 S CA -0.075 58.145 58.200 0.033 0.000 0.934 90 S CB -0.129 63.095 63.200 0.040 0.000 0.771 90 S HN 0.085 nan 8.310 nan 0.000 0.522 91 L N 2.348 123.569 121.223 -0.004 0.000 2.399 91 L HA 0.442 4.781 4.340 -0.002 0.000 0.265 91 L C 0.266 177.090 176.870 -0.076 0.000 1.089 91 L CA -0.976 53.868 54.840 0.007 0.000 0.802 91 L CB 0.690 42.733 42.059 -0.027 0.000 1.180 91 L HN 0.327 nan 8.230 nan 0.000 0.454 92 D N 0.343 120.705 120.400 -0.064 0.000 2.398 92 D HA 0.260 4.898 4.640 -0.002 0.000 0.247 92 D C 0.883 177.083 176.300 -0.167 0.000 1.227 92 D CA -0.064 53.874 54.000 -0.103 0.000 0.980 92 D CB 0.884 41.623 40.800 -0.103 0.000 1.106 92 D HN 0.537 nan 8.370 nan 0.000 0.493 93 A N 0.154 122.890 122.820 -0.139 0.000 1.902 93 A HA -0.119 4.199 4.320 -0.002 0.000 0.217 93 A C 2.154 179.627 177.584 -0.184 0.000 1.181 93 A CA 1.459 53.420 52.037 -0.128 0.000 0.623 93 A CB -1.024 17.949 19.000 -0.044 0.000 0.818 93 A HN 0.429 nan 8.150 nan 0.000 0.443 94 V N -0.004 119.734 119.914 -0.292 0.000 2.307 94 V HA -0.238 3.881 4.120 -0.002 0.000 0.245 94 V C 2.572 178.340 176.094 -0.543 0.000 1.045 94 V CA 2.124 64.079 62.300 -0.574 0.000 1.024 94 V CB -0.831 30.495 31.823 -0.828 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.238 120.019 120.500 -0.403 0.000 2.120 95 R HA -0.116 4.223 4.340 -0.002 0.000 0.234 95 R C 2.496 178.679 176.300 -0.196 0.000 1.123 95 R CA 1.164 57.082 56.100 -0.302 0.000 0.975 95 R CB -0.359 29.851 30.300 -0.150 0.000 0.866 95 R HN 0.471 nan 8.270 nan 0.000 0.446 96 R N 0.053 120.420 120.500 -0.222 0.000 2.091 96 R HA -0.141 4.197 4.340 -0.002 0.000 0.238 96 R C 2.372 178.635 176.300 -0.061 0.000 1.136 96 R CA 1.694 57.653 56.100 -0.235 0.000 0.959 96 R CB -0.424 29.621 30.300 -0.425 0.000 0.856 96 R HN 0.271 nan 8.270 nan 0.000 0.437 97 C N -0.208 119.016 119.300 -0.127 0.000 2.422 97 C HA -0.055 4.404 4.460 -0.002 0.000 0.279 97 C C 2.849 177.749 174.990 -0.151 0.000 1.305 97 C CA 0.648 59.621 59.018 -0.075 0.000 1.757 97 C CB -0.942 26.804 27.740 0.010 0.000 1.962 97 C HN 0.587 nan 8.230 nan 0.000 0.499 98 A N -0.046 122.559 122.820 -0.357 0.000 1.930 98 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 98 A C 2.023 179.438 177.584 -0.282 0.000 1.175 98 A CA 1.376 53.075 52.037 -0.562 0.000 0.627 98 A CB -0.499 17.640 19.000 -1.435 0.000 0.815 98 A HN 0.500 nan 8.150 nan 0.000 0.443 99 L N -0.165 121.066 121.223 0.012 0.000 2.109 99 L HA -0.005 4.334 4.340 -0.002 0.000 0.207 99 L C 2.164 179.108 176.870 0.123 0.000 1.086 99 L CA 1.422 56.409 54.840 0.246 0.000 0.760 99 L CB -0.329 41.935 42.059 0.341 0.000 0.910 99 L HN 0.416 nan 8.230 nan 0.000 0.437 100 I N -0.322 120.312 120.570 0.106 0.000 2.264 100 I HA -0.343 3.826 4.170 -0.002 0.000 0.248 100 I C 2.246 178.402 176.117 0.064 0.000 1.111 100 I CA 1.783 63.127 61.300 0.073 0.000 1.382 100 I CB -0.490 37.538 38.000 0.047 0.000 1.060 100 I HN 0.459 nan 8.210 nan 0.000 0.418 101 N N 0.853 119.570 118.700 0.028 0.000 2.084 101 N HA -0.198 4.540 4.740 -0.002 0.000 0.190 101 N C 2.063 177.646 175.510 0.121 0.000 1.030 101 N CA 1.354 54.438 53.050 0.057 0.000 0.849 101 N CB -0.010 38.497 38.487 0.032 0.000 1.012 101 N HN 0.159 nan 8.380 nan 0.000 0.423 102 M N -0.166 119.456 119.600 0.037 0.000 2.080 102 M HA -0.166 4.313 4.480 -0.002 0.000 0.260 102 M C 2.095 178.351 176.300 -0.074 0.000 1.068 102 M CA 1.205 56.441 55.300 -0.106 0.000 1.109 102 M CB -0.306 32.103 32.600 -0.320 0.000 1.342 102 M HN 0.074 nan 8.290 nan 0.000 0.405 103 V N 0.007 119.910 119.914 -0.018 0.000 2.332 103 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 103 V C 2.148 178.275 176.094 0.055 0.000 1.055 103 V CA 1.955 64.250 62.300 -0.007 0.000 1.038 103 V CB -0.836 30.986 31.823 -0.002 0.000 0.651 103 V HN 0.361 nan 8.190 nan 0.000 0.450 104 F N 0.544 120.482 119.950 -0.019 0.000 2.095 104 F HA -0.264 4.261 4.527 -0.002 0.000 0.298 104 F C 2.629 178.450 175.800 0.035 0.000 1.104 104 F CA 2.462 60.473 58.000 0.019 0.000 1.232 104 F CB -0.211 38.819 39.000 0.051 0.000 0.987 104 F HN 0.111 nan 8.300 nan 0.000 0.475 105 Q N -0.066 119.902 119.800 0.281 0.000 2.046 105 Q HA -0.205 4.133 4.340 -0.002 0.000 0.200 105 Q C 2.067 178.112 176.000 0.075 0.000 0.975 105 Q CA 2.074 58.004 55.803 0.212 0.000 0.836 105 Q CB -0.129 28.771 28.738 0.270 0.000 0.896 105 Q HN 0.631 nan 8.270 nan 0.000 0.428 106 M N -2.197 117.406 119.600 0.005 0.000 2.313 106 M HA 0.349 4.827 4.480 -0.002 0.000 0.273 106 M C 0.414 176.689 176.300 -0.042 0.000 1.049 106 M CA 0.685 55.971 55.300 -0.025 0.000 1.004 106 M CB 1.185 33.742 32.600 -0.072 0.000 1.461 106 M HN 0.125 nan 8.290 nan 0.000 0.514 107 G N 1.798 110.562 108.800 -0.060 0.000 2.755 107 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.686 107 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.686 107 G C -0.083 174.783 174.900 -0.057 0.000 1.427 107 G CA 0.038 45.100 45.100 -0.063 0.000 0.873 107 G HN 0.531 nan 8.290 nan 0.000 0.580 108 E N -0.236 119.934 120.200 -0.049 0.000 2.049 108 E HA -0.197 4.152 4.350 -0.002 0.000 0.198 108 E C 2.794 179.377 176.600 -0.028 0.000 1.007 108 E CA 2.208 58.583 56.400 -0.041 0.000 0.809 108 E CB -0.205 29.473 29.700 -0.036 0.000 0.749 108 E HN 0.663 nan 8.360 nan 0.000 0.450 109 T N -0.140 114.404 114.554 -0.018 0.000 2.652 109 T HA -0.177 4.172 4.350 -0.002 0.000 0.267 109 T C 1.797 176.512 174.700 0.025 0.000 1.039 109 T CA 1.382 63.483 62.100 0.002 0.000 1.153 109 T CB -0.764 68.105 68.868 0.001 0.000 0.863 109 T HN 0.396 nan 8.240 nan 0.000 0.428 110 G N 1.011 109.824 108.800 0.022 0.000 2.446 110 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.217 110 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.217 110 G C 1.717 176.663 174.900 0.078 0.000 1.168 110 G CA 1.105 46.245 45.100 0.067 0.000 0.771 110 G HN 0.454 nan 8.290 nan 0.000 0.551 111 V N 1.504 121.368 119.914 -0.082 0.000 2.427 111 V HA -0.063 4.056 4.120 -0.002 0.000 0.248 111 V C 3.281 179.361 176.094 -0.024 0.000 1.051 111 V CA 1.780 63.943 62.300 -0.228 0.000 1.048 111 V CB -0.784 30.880 31.823 -0.265 0.000 0.666 111 V HN 0.473 nan 8.190 nan 0.000 0.456 112 A N 0.639 123.469 122.820 0.017 0.000 2.125 112 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 112 A C 2.252 179.894 177.584 0.097 0.000 1.156 112 A CA 1.572 53.636 52.037 0.045 0.000 0.671 112 A CB -0.856 18.157 19.000 0.021 0.000 0.794 112 A HN 0.556 nan 8.150 nan 0.000 0.459 113 G N -1.876 107.021 108.800 0.162 0.000 2.650 113 G HA2 0.069 4.028 3.960 -0.002 0.000 0.214 113 G HA3 0.069 4.028 3.960 -0.002 0.000 0.214 113 G C 0.553 175.568 174.900 0.191 0.000 1.136 113 G CA -0.061 45.133 45.100 0.157 0.000 0.789 113 G HN 0.484 nan 8.290 nan 0.000 0.536 114 F N 1.994 121.923 119.950 -0.035 0.000 2.733 114 F HA 0.157 4.682 4.527 -0.003 0.000 0.344 114 F C 2.004 177.781 175.800 -0.039 0.000 1.179 114 F CA -0.635 57.344 58.000 -0.036 0.000 1.316 114 F CB 0.025 38.987 39.000 -0.063 0.000 1.577 114 F HN -0.043 nan 8.300 nan 0.000 0.591 115 T N -0.199 114.408 114.554 0.089 0.000 2.624 115 T HA -0.269 4.080 4.350 -0.002 0.000 0.268 115 T C 1.989 176.702 174.700 0.022 0.000 1.041 115 T CA 1.760 63.885 62.100 0.041 0.000 1.159 115 T CB -0.118 68.756 68.868 0.011 0.000 0.863 115 T HN 0.414 nan 8.240 nan 0.000 0.434 116 N N 0.879 119.583 118.700 0.006 0.000 2.188 116 N HA -0.024 4.715 4.740 -0.002 0.000 0.184 116 N C 2.190 177.699 175.510 -0.002 0.000 1.018 116 N CA 1.080 54.125 53.050 -0.008 0.000 0.858 116 N CB -0.433 38.039 38.487 -0.024 0.000 0.989 116 N HN 0.312 nan 8.380 nan 0.000 0.426 117 S N 1.442 117.161 115.700 0.032 0.000 2.383 117 S HA 0.073 4.541 4.470 -0.002 0.000 0.227 117 S C 2.181 176.762 174.600 -0.032 0.000 1.026 117 S CA 0.439 58.652 58.200 0.022 0.000 0.981 117 S CB -0.187 63.075 63.200 0.103 0.000 0.818 117 S HN 0.237 nan 8.310 nan 0.000 0.472 118 L N 1.033 122.252 121.223 -0.006 0.000 2.042 118 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 118 L C 2.926 179.773 176.870 -0.040 0.000 1.076 118 L CA 1.173 55.994 54.840 -0.031 0.000 0.749 118 L CB -0.490 41.571 42.059 0.004 0.000 0.893 118 L HN 0.240 nan 8.230 nan 0.000 0.432 119 R N 0.274 120.755 120.500 -0.032 0.000 2.073 119 R HA -0.149 4.190 4.340 -0.002 0.000 0.234 119 R C 2.241 178.497 176.300 -0.074 0.000 1.134 119 R CA 1.726 57.800 56.100 -0.043 0.000 0.952 119 R CB -0.290 29.990 30.300 -0.033 0.000 0.850 119 R HN 0.347 nan 8.270 nan 0.000 0.433 120 M N 0.277 119.830 119.600 -0.078 0.000 2.175 120 M HA -0.148 4.331 4.480 -0.002 0.000 0.264 120 M C 2.304 178.500 176.300 -0.173 0.000 1.063 120 M CA 1.385 56.615 55.300 -0.116 0.000 1.119 120 M CB -0.172 32.377 32.600 -0.085 0.000 1.377 120 M HN 0.098 nan 8.290 nan 0.000 0.415 121 L N -0.523 120.626 121.223 -0.124 0.000 2.046 121 L HA -0.231 4.107 4.340 -0.002 0.000 0.208 121 L C 2.648 179.447 176.870 -0.119 0.000 1.077 121 L CA 1.309 56.101 54.840 -0.080 0.000 0.747 121 L CB -0.703 41.321 42.059 -0.058 0.000 0.896 121 L HN 0.386 nan 8.230 nan 0.000 0.432 122 Q N -0.152 119.596 119.800 -0.088 0.000 2.170 122 Q HA -0.255 4.084 4.340 -0.002 0.000 0.203 122 Q C 2.051 177.965 176.000 -0.143 0.000 0.976 122 Q CA 1.506 57.265 55.803 -0.073 0.000 0.858 122 Q CB 0.022 28.733 28.738 -0.045 0.000 0.907 122 Q HN 0.582 nan 8.270 nan 0.000 0.433 123 Q N -0.156 119.524 119.800 -0.200 0.000 2.451 123 Q HA -0.012 4.327 4.340 -0.002 0.000 0.206 123 Q C -0.308 175.452 176.000 -0.400 0.000 0.947 123 Q CA 0.212 55.874 55.803 -0.235 0.000 0.937 123 Q CB 0.381 29.004 28.738 -0.191 0.000 1.025 123 Q HN 0.149 nan 8.270 nan 0.000 0.511 124 K N 0.115 120.097 120.400 -0.697 0.000 3.192 124 K HA -0.201 4.118 4.320 -0.002 0.000 0.278 124 K C -0.790 174.947 176.600 -1.438 0.000 1.164 124 K CA 0.498 55.886 56.287 -1.499 0.000 0.816 124 K CB -1.338 30.619 32.500 -0.904 0.000 1.256 124 K HN 0.257 nan 8.250 nan 0.000 0.497 125 R N 0.310 120.305 120.500 -0.841 0.000 3.570 125 R HA 0.103 4.442 4.340 -0.002 0.000 0.233 125 R C 0.740 176.896 176.300 -0.240 0.000 1.492 125 R CA -0.332 55.495 56.100 -0.454 0.000 1.504 125 R CB -0.197 29.955 30.300 -0.246 0.000 1.314 125 R HN 0.284 nan 8.270 nan 0.000 0.687 126 W N 0.648 121.947 121.300 -0.001 0.000 2.335 126 W HA -0.186 4.473 4.660 -0.000 0.000 0.311 126 W C 1.096 177.628 176.519 0.022 0.000 1.213 126 W CA 0.699 58.053 57.345 0.015 0.000 1.274 126 W CB -0.042 29.436 29.460 0.031 0.000 1.148 126 W HN 0.406 nan 8.180 nan 0.000 0.498 127 D N -0.028 120.510 120.400 0.230 0.000 2.149 127 D HA -0.142 4.497 4.640 -0.002 0.000 0.201 127 D C 1.769 178.121 176.300 0.087 0.000 0.972 127 D CA 1.453 55.537 54.000 0.141 0.000 0.835 127 D CB -0.169 40.692 40.800 0.102 0.000 0.966 127 D HN 0.132 nan 8.370 nan 0.000 0.476 128 E N 0.540 120.769 120.200 0.048 0.000 2.072 128 E HA -0.053 4.296 4.350 -0.002 0.000 0.191 128 E C 2.011 178.628 176.600 0.028 0.000 0.985 128 E CA 1.059 57.470 56.400 0.018 0.000 0.801 128 E CB -0.242 29.446 29.700 -0.019 0.000 0.750 128 E HN 0.240 nan 8.360 nan 0.000 0.452 129 A N 1.104 123.949 122.820 0.041 0.000 1.933 129 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 129 A C 2.361 179.995 177.584 0.084 0.000 1.175 129 A CA 1.707 53.768 52.037 0.041 0.000 0.628 129 A CB -0.798 18.220 19.000 0.030 0.000 0.814 129 A HN 0.282 nan 8.150 nan 0.000 0.444 130 A N -0.596 122.300 122.820 0.126 0.000 1.902 130 A HA 0.004 4.323 4.320 -0.002 0.000 0.217 130 A C 2.227 179.859 177.584 0.081 0.000 1.181 130 A CA 1.746 53.872 52.037 0.148 0.000 0.623 130 A CB -0.864 18.232 19.000 0.159 0.000 0.818 130 A HN 0.360 nan 8.150 nan 0.000 0.443 131 V N 1.026 120.966 119.914 0.045 0.000 2.295 131 V HA -0.260 3.859 4.120 -0.002 0.000 0.246 131 V C 2.503 178.587 176.094 -0.016 0.000 1.049 131 V CA 2.138 64.435 62.300 -0.004 0.000 1.024 131 V CB -0.872 30.950 31.823 -0.002 0.000 0.648 131 V HN 0.740 nan 8.190 nan 0.000 0.447 132 N N 0.102 118.811 118.700 0.015 0.000 2.166 132 N HA -0.131 4.607 4.740 -0.002 0.000 0.186 132 N C 1.887 177.437 175.510 0.066 0.000 1.019 132 N CA 1.339 54.400 53.050 0.017 0.000 0.856 132 N CB -0.067 38.429 38.487 0.016 0.000 0.993 132 N HN 0.422 nan 8.380 nan 0.000 0.426 133 L N 0.724 122.037 121.223 0.150 0.000 2.191 133 L HA -0.100 4.239 4.340 -0.002 0.000 0.212 133 L C 2.403 179.462 176.870 0.314 0.000 1.103 133 L CA 0.995 56.046 54.840 0.351 0.000 0.769 133 L CB -0.299 42.028 42.059 0.445 0.000 0.908 133 L HN 0.175 nan 8.230 nan 0.000 0.438 134 A N -0.882 121.942 122.820 0.006 0.000 2.119 134 A HA -0.103 4.216 4.320 -0.002 0.000 0.216 134 A C 1.412 178.811 177.584 -0.309 0.000 1.152 134 A CA 0.687 52.459 52.037 -0.443 0.000 0.708 134 A CB -0.158 18.334 19.000 -0.847 0.000 0.805 134 A HN 0.088 nan 8.150 nan 0.000 0.460 135 K N 1.604 121.949 120.400 -0.092 0.000 2.751 135 K HA 0.245 4.563 4.320 -0.002 0.000 0.252 135 K C -0.563 176.044 176.600 0.012 0.000 1.277 135 K CA 0.306 56.566 56.287 -0.046 0.000 1.226 135 K CB -0.117 32.354 32.500 -0.048 0.000 1.658 135 K HN 0.501 nan 8.250 nan 0.000 0.303 136 S N -1.914 113.851 115.700 0.108 0.000 2.596 136 S HA 0.358 4.827 4.470 -0.002 0.000 0.270 136 S C 0.583 175.323 174.600 0.232 0.000 1.155 136 S CA -1.163 57.129 58.200 0.154 0.000 0.827 136 S CB 1.623 65.020 63.200 0.328 0.000 1.130 136 S HN 0.331 nan 8.310 nan 0.000 0.467 137 R N -0.304 120.322 120.500 0.210 0.000 2.091 137 R HA -0.133 4.206 4.340 -0.002 0.000 0.238 137 R C 1.921 178.396 176.300 0.291 0.000 1.136 137 R CA 2.119 58.343 56.100 0.207 0.000 0.959 137 R CB -0.511 29.894 30.300 0.175 0.000 0.856 137 R HN 0.805 nan 8.270 nan 0.000 0.437 138 W N 0.620 122.053 121.300 0.222 0.000 2.302 138 W HA -0.329 4.330 4.660 -0.001 0.000 0.320 138 W C 1.908 178.566 176.519 0.232 0.000 1.241 138 W CA 2.108 59.603 57.345 0.249 0.000 1.264 138 W CB -0.969 28.710 29.460 0.364 0.000 1.154 138 W HN 0.215 nan 8.180 nan 0.000 0.483 139 Y N 1.415 121.690 120.300 -0.043 0.000 2.200 139 Y HA -0.179 4.370 4.550 -0.002 0.000 0.290 139 Y C 2.209 178.017 175.900 -0.154 0.000 1.137 139 Y CA 2.648 60.571 58.100 -0.296 0.000 1.163 139 Y CB -0.934 37.464 38.460 -0.104 0.000 0.988 139 Y HN 0.023 nan 8.280 nan 0.000 0.518 140 N N -0.557 118.229 118.700 0.144 0.000 2.166 140 N HA -0.185 4.554 4.740 -0.002 0.000 0.186 140 N C 1.658 177.141 175.510 -0.044 0.000 1.019 140 N CA 1.288 54.369 53.050 0.052 0.000 0.856 140 N CB -0.124 38.432 38.487 0.117 0.000 0.993 140 N HN 0.258 nan 8.380 nan 0.000 0.426 141 Q N -0.416 119.372 119.800 -0.019 0.000 2.137 141 Q HA 0.076 4.414 4.340 -0.002 0.000 0.198 141 Q C 0.337 176.289 176.000 -0.079 0.000 0.960 141 Q CA 1.055 56.845 55.803 -0.022 0.000 0.847 141 Q CB 0.067 28.832 28.738 0.046 0.000 0.915 141 Q HN 0.436 nan 8.270 nan 0.000 0.448 142 T N -2.651 111.809 114.554 -0.156 0.000 3.504 142 T HA 0.319 4.668 4.350 -0.002 0.000 0.286 142 T C -2.319 172.153 174.700 -0.381 0.000 1.530 142 T CA -1.530 60.449 62.100 -0.201 0.000 1.652 142 T CB 1.161 69.963 68.868 -0.110 0.000 0.895 142 T HN -0.042 nan 8.240 nan 0.000 0.674 143 P HA -0.113 nan 4.420 nan 0.000 0.215 143 P C 1.155 178.155 177.300 -0.500 0.000 1.153 143 P CA 1.181 63.855 63.100 -0.710 0.000 0.853 143 P CB 0.088 31.390 31.700 -0.664 0.000 0.788 144 N N -0.590 117.930 118.700 -0.300 0.000 2.142 144 N HA -0.121 4.618 4.740 -0.002 0.000 0.186 144 N C 2.139 177.540 175.510 -0.182 0.000 1.023 144 N CA 0.502 53.427 53.050 -0.208 0.000 0.852 144 N CB -0.277 38.122 38.487 -0.146 0.000 0.998 144 N HN 0.091 nan 8.380 nan 0.000 0.424 145 R N 1.319 121.722 120.500 -0.161 0.000 2.066 145 R HA -0.019 4.320 4.340 -0.002 0.000 0.232 145 R C 2.205 178.441 176.300 -0.106 0.000 1.131 145 R CA 1.316 57.370 56.100 -0.077 0.000 0.955 145 R CB -0.272 30.040 30.300 0.019 0.000 0.851 145 R HN 0.123 nan 8.270 nan 0.000 0.432 146 A N 2.606 125.198 122.820 -0.381 0.000 1.917 146 A HA -0.257 4.062 4.320 -0.002 0.000 0.219 146 A C 2.113 179.574 177.584 -0.204 0.000 1.182 146 A CA 2.043 53.651 52.037 -0.714 0.000 0.633 146 A CB -0.682 17.501 19.000 -1.362 0.000 0.819 146 A HN 0.607 nan 8.150 nan 0.000 0.448 147 K N -0.547 119.760 120.400 -0.155 0.000 2.147 147 K HA -0.145 4.174 4.320 -0.002 0.000 0.205 147 K C 2.033 178.644 176.600 0.018 0.000 1.049 147 K CA 1.333 57.627 56.287 0.011 0.000 0.936 147 K CB -0.316 32.198 32.500 0.023 0.000 0.722 147 K HN 0.432 nan 8.250 nan 0.000 0.446 148 R N 0.777 121.250 120.500 -0.046 0.000 2.073 148 R HA -0.068 4.271 4.340 -0.002 0.000 0.234 148 R C 2.435 178.799 176.300 0.107 0.000 1.134 148 R CA 1.578 57.626 56.100 -0.088 0.000 0.952 148 R CB -0.459 29.636 30.300 -0.342 0.000 0.850 148 R HN 0.058 nan 8.270 nan 0.000 0.433 149 V N 1.364 121.398 119.914 0.200 0.000 2.358 149 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 149 V C 2.271 178.489 176.094 0.206 0.000 1.047 149 V CA 1.654 64.094 62.300 0.234 0.000 1.035 149 V CB -0.366 31.716 31.823 0.432 0.000 0.658 149 V HN 0.270 nan 8.190 nan 0.000 0.452 150 I N -0.085 120.687 120.570 0.336 0.000 2.226 150 I HA -0.245 3.924 4.170 -0.002 0.000 0.245 150 I C 2.519 178.778 176.117 0.237 0.000 1.100 150 I CA 1.805 63.336 61.300 0.385 0.000 1.374 150 I CB -0.501 37.708 38.000 0.349 0.000 1.057 150 I HN 0.300 nan 8.210 nan 0.000 0.413 151 T N -0.131 114.506 114.554 0.137 0.000 2.821 151 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 151 T C 1.872 176.587 174.700 0.026 0.000 1.046 151 T CA 1.867 64.013 62.100 0.077 0.000 1.139 151 T CB -0.243 68.651 68.868 0.043 0.000 0.871 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.432 115.984 114.554 -0.004 0.000 2.746 152 T HA -0.017 4.332 4.350 -0.002 0.000 0.267 152 T C 1.582 176.141 174.700 -0.236 0.000 1.039 152 T CA 1.084 63.088 62.100 -0.161 0.000 1.142 152 T CB -0.514 68.227 68.868 -0.211 0.000 0.866 152 T HN 0.405 nan 8.240 nan 0.000 0.444 153 F N 0.852 120.753 119.950 -0.081 0.000 2.206 153 F HA 0.038 4.565 4.527 -0.001 0.000 0.298 153 F C 2.849 178.535 175.800 -0.190 0.000 1.090 153 F CA 0.605 58.531 58.000 -0.124 0.000 1.323 153 F CB -0.080 38.951 39.000 0.052 0.000 1.028 153 F HN -0.057 nan 8.300 nan 0.000 0.492 154 R N 0.209 120.788 120.500 0.131 0.000 2.073 154 R HA -0.168 4.171 4.340 -0.002 0.000 0.234 154 R C 2.243 178.473 176.300 -0.117 0.000 1.134 154 R CA 2.170 58.314 56.100 0.073 0.000 0.952 154 R CB -0.486 29.882 30.300 0.112 0.000 0.850 154 R HN 0.366 nan 8.270 nan 0.000 0.433 155 T N -4.597 109.866 114.554 -0.153 0.000 3.039 155 T HA 0.166 4.515 4.350 -0.002 0.000 0.250 155 T C 1.386 175.910 174.700 -0.294 0.000 1.052 155 T CA 0.711 62.703 62.100 -0.180 0.000 1.125 155 T CB 0.461 69.271 68.868 -0.098 0.000 0.908 155 T HN 0.403 nan 8.240 nan 0.000 0.473 156 G N 1.418 109.994 108.800 -0.373 0.000 2.148 156 G HA2 -0.185 3.774 3.960 -0.002 0.000 0.254 156 G HA3 -0.185 3.774 3.960 -0.002 0.000 0.254 156 G C -0.110 174.571 174.900 -0.365 0.000 0.981 156 G CA 0.515 45.359 45.100 -0.425 0.000 0.670 156 G HN 0.664 nan 8.290 nan 0.000 0.528 157 L N -2.460 118.588 121.223 -0.291 0.000 2.286 157 L HA 0.636 4.975 4.340 -0.002 0.000 0.265 157 L C 0.909 177.677 176.870 -0.171 0.000 1.012 157 L CA -1.287 53.432 54.840 -0.202 0.000 0.818 157 L CB 1.204 43.222 42.059 -0.068 0.000 1.337 157 L HN 0.105 nan 8.230 nan 0.000 0.438 158 W N -0.577 120.723 121.300 0.000 0.000 3.388 158 W HA 0.068 4.727 4.660 -0.001 0.000 0.324 158 W C 1.245 177.823 176.519 0.098 0.000 1.250 158 W CA -0.477 56.898 57.345 0.050 0.000 1.809 158 W CB 0.191 29.663 29.460 0.021 0.000 1.083 158 W HN 0.546 nan 8.180 nan 0.000 0.685 159 D N 0.821 121.364 120.400 0.237 0.000 2.158 159 D HA -0.239 4.400 4.640 -0.002 0.000 0.197 159 D C 2.227 178.598 176.300 0.118 0.000 0.995 159 D CA 1.773 55.863 54.000 0.149 0.000 0.846 159 D CB -0.703 40.143 40.800 0.076 0.000 0.941 159 D HN 0.190 nan 8.370 nan 0.000 0.456 160 A N -0.280 122.604 122.820 0.107 0.000 2.024 160 A HA -0.187 4.132 4.320 -0.002 0.000 0.220 160 A C 1.533 178.985 177.584 -0.219 0.000 1.164 160 A CA 1.040 53.039 52.037 -0.063 0.000 0.643 160 A CB -0.719 18.211 19.000 -0.116 0.000 0.806 160 A HN 0.312 nan 8.150 nan 0.000 0.451 161 Y N -1.655 118.709 120.300 0.108 0.000 2.457 161 Y HA 0.161 4.710 4.550 -0.002 0.000 0.263 161 Y C 2.090 178.011 175.900 0.035 0.000 1.164 161 Y CA 0.493 58.640 58.100 0.079 0.000 1.274 161 Y CB 0.365 38.896 38.460 0.117 0.000 1.097 161 Y HN 0.072 nan 8.280 nan 0.000 0.523 162 K N 0.757 121.238 120.400 0.134 0.000 2.031 162 K HA -0.076 4.243 4.320 -0.002 0.000 0.205 162 K C 1.580 178.201 176.600 0.034 0.000 1.049 162 K CA 1.063 57.397 56.287 0.078 0.000 0.939 162 K CB -0.383 32.159 32.500 0.071 0.000 0.717 162 K HN 0.223 nan 8.250 nan 0.000 0.438 163 N N 0.558 119.267 118.700 0.014 0.000 2.007 163 N HA -0.169 4.570 4.740 -0.002 0.000 0.197 163 N C 0.638 176.143 175.510 -0.009 0.000 1.050 163 N CA 0.903 53.948 53.050 -0.008 0.000 0.856 163 N CB -0.566 37.902 38.487 -0.031 0.000 1.050 163 N HN 0.005 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.212 121.223 -0.019 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.835 54.840 -0.008 0.000 0.813 164 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502