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 1l33_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 ANLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.818 176.300 -0.803 0.000 1.140 1 M CA 0.000 54.789 55.300 -0.852 0.000 0.988 1 M CB 0.000 31.663 32.600 -1.562 0.000 1.302 2 N N 2.187 120.526 118.700 -0.602 0.000 2.902 2 N HA 0.505 5.244 4.740 -0.001 0.000 0.268 2 N C -0.066 175.310 175.510 -0.223 0.000 1.450 2 N CA -0.851 52.040 53.050 -0.266 0.000 0.819 2 N CB 0.404 38.860 38.487 -0.051 0.000 1.540 2 N HN 0.602 nan 8.380 nan 0.000 0.545 3 I N -0.343 120.180 120.570 -0.077 0.000 2.208 3 I HA -0.036 4.134 4.170 -0.001 0.000 0.245 3 I C 1.191 177.151 176.117 -0.262 0.000 1.097 3 I CA 1.390 62.582 61.300 -0.181 0.000 1.363 3 I CB -0.573 37.267 38.000 -0.267 0.000 1.051 3 I HN 0.602 nan 8.210 nan 0.000 0.413 4 F N 0.889 120.750 119.950 -0.148 0.000 2.102 4 F HA -0.174 4.352 4.527 -0.001 0.000 0.298 4 F C 2.526 178.356 175.800 0.051 0.000 1.105 4 F CA 1.845 59.793 58.000 -0.086 0.000 1.239 4 F CB -0.767 38.151 39.000 -0.137 0.000 0.991 4 F HN 0.100 nan 8.300 nan 0.000 0.474 5 E N -0.224 120.037 120.200 0.101 0.000 2.150 5 E HA -0.234 4.115 4.350 -0.001 0.000 0.193 5 E C 2.191 178.736 176.600 -0.093 0.000 0.985 5 E CA 1.073 57.468 56.400 -0.009 0.000 0.814 5 E CB -0.228 29.390 29.700 -0.136 0.000 0.752 5 E HN 0.423 nan 8.360 nan 0.000 0.466 6 M N 0.553 120.020 119.600 -0.221 0.000 2.077 6 M HA -0.166 4.313 4.480 -0.001 0.000 0.261 6 M C 2.069 178.289 176.300 -0.134 0.000 1.070 6 M CA 1.475 56.564 55.300 -0.352 0.000 1.125 6 M CB 0.038 32.399 32.600 -0.398 0.000 1.339 6 M HN 0.128 nan 8.290 nan 0.000 0.409 7 L N -0.283 120.892 121.223 -0.080 0.000 2.141 7 L HA -0.186 4.154 4.340 -0.001 0.000 0.209 7 L C 2.568 179.411 176.870 -0.044 0.000 1.094 7 L CA 0.995 55.791 54.840 -0.074 0.000 0.763 7 L CB -0.565 41.381 42.059 -0.188 0.000 0.908 7 L HN 0.332 nan 8.230 nan 0.000 0.437 8 R N 0.706 121.219 120.500 0.021 0.000 2.148 8 R HA -0.116 4.223 4.340 -0.001 0.000 0.227 8 R C 1.971 178.259 176.300 -0.021 0.000 1.103 8 R CA 1.436 57.498 56.100 -0.065 0.000 0.983 8 R CB -0.368 29.941 30.300 0.016 0.000 0.874 8 R HN 0.286 nan 8.270 nan 0.000 0.451 9 I N 0.225 120.817 120.570 0.037 0.000 2.233 9 I HA -0.196 3.974 4.170 -0.001 0.000 0.243 9 I C 1.354 177.530 176.117 0.098 0.000 1.093 9 I CA 1.349 62.702 61.300 0.088 0.000 1.380 9 I CB -0.206 37.910 38.000 0.194 0.000 1.067 9 I HN 0.172 nan 8.210 nan 0.000 0.413 10 D N 0.399 120.879 120.400 0.133 0.000 2.183 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.203 10 D C 2.040 178.393 176.300 0.089 0.000 0.969 10 D CA 1.070 55.151 54.000 0.135 0.000 0.842 10 D CB -0.001 40.914 40.800 0.191 0.000 0.957 10 D HN 0.326 nan 8.370 nan 0.000 0.484 11 E N -0.093 120.138 120.200 0.051 0.000 2.340 11 E HA 0.230 4.580 4.350 -0.001 0.000 0.198 11 E C 1.336 177.945 176.600 0.016 0.000 0.961 11 E CA 0.479 56.921 56.400 0.070 0.000 0.905 11 E CB 0.784 30.528 29.700 0.074 0.000 0.884 11 E HN 0.184 nan 8.360 nan 0.000 0.491 12 G N 1.544 110.321 108.800 -0.038 0.000 2.782 12 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.228 12 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.228 12 G C -1.003 173.841 174.900 -0.093 0.000 1.372 12 G CA -0.157 44.901 45.100 -0.069 0.000 0.862 12 G HN 0.171 nan 8.290 nan 0.000 0.547 13 L N -0.088 121.077 121.223 -0.096 0.000 2.409 13 L HA 0.900 5.239 4.340 -0.001 0.000 0.272 13 L C -0.058 176.763 176.870 -0.081 0.000 0.980 13 L CA -0.695 54.099 54.840 -0.076 0.000 0.826 13 L CB 1.711 43.732 42.059 -0.064 0.000 1.268 13 L HN 0.788 nan 8.230 nan 0.000 0.407 14 R N 5.641 126.118 120.500 -0.038 0.000 2.538 14 R HA 0.448 4.787 4.340 -0.001 0.000 0.292 14 R C -0.107 176.244 176.300 0.084 0.000 1.008 14 R CA -0.672 55.406 56.100 -0.036 0.000 0.896 14 R CB 1.824 31.986 30.300 -0.231 0.000 1.187 14 R HN 0.732 nan 8.270 nan 0.000 0.440 15 L N 1.326 122.583 121.223 0.057 0.000 2.591 15 L HA 0.169 4.508 4.340 -0.001 0.000 0.228 15 L C 0.465 177.385 176.870 0.085 0.000 1.133 15 L CA 0.490 55.370 54.840 0.067 0.000 0.880 15 L CB -0.160 41.921 42.059 0.036 0.000 1.033 15 L HN 0.327 nan 8.230 nan 0.000 0.450 16 K N 0.640 121.111 120.400 0.118 0.000 2.318 16 K HA 0.447 4.766 4.320 -0.001 0.000 0.249 16 K C -0.280 176.439 176.600 0.198 0.000 0.942 16 K CA -0.605 55.754 56.287 0.119 0.000 0.808 16 K CB 1.575 34.127 32.500 0.088 0.000 1.189 16 K HN -0.134 nan 8.250 nan 0.000 0.428 17 I N 4.974 125.627 120.570 0.138 0.000 2.948 17 I HA -0.051 4.118 4.170 -0.001 0.000 0.303 17 I C -0.123 176.149 176.117 0.258 0.000 1.224 17 I CA 0.668 62.050 61.300 0.138 0.000 1.442 17 I CB -0.145 37.869 38.000 0.024 0.000 1.328 17 I HN 0.670 nan 8.210 nan 0.000 0.578 18 Y N 4.156 124.559 120.300 0.172 0.000 2.677 18 Y HA 0.625 5.174 4.550 -0.001 0.000 0.334 18 Y C -1.245 174.769 175.900 0.190 0.000 1.154 18 Y CA -1.535 56.662 58.100 0.162 0.000 1.070 18 Y CB 1.004 39.521 38.460 0.095 0.000 1.294 18 Y HN 0.256 nan 8.280 nan 0.000 0.475 19 K N 2.293 122.808 120.400 0.193 0.000 2.185 19 K HA 0.210 4.529 4.320 -0.001 0.000 0.269 19 K C -0.913 175.752 176.600 0.108 0.000 0.987 19 K CA -0.825 55.458 56.287 -0.008 0.000 0.865 19 K CB 1.269 33.725 32.500 -0.073 0.000 1.090 19 K HN 0.851 nan 8.250 nan 0.000 0.450 20 D N 0.700 121.090 120.400 -0.018 0.000 2.398 20 D HA -0.070 4.569 4.640 -0.001 0.000 0.264 20 D C 1.143 177.468 176.300 0.042 0.000 1.263 20 D CA -0.145 53.916 54.000 0.102 0.000 1.037 20 D CB 0.073 40.917 40.800 0.074 0.000 1.101 20 D HN 0.560 nan 8.370 nan 0.000 0.551 21 T N -3.011 111.576 114.554 0.055 0.000 2.929 21 T HA -0.121 4.229 4.350 -0.001 0.000 0.271 21 T C 1.088 175.740 174.700 -0.079 0.000 1.085 21 T CA 0.867 62.970 62.100 0.005 0.000 1.125 21 T CB -0.227 68.659 68.868 0.029 0.000 0.874 21 T HN 0.397 nan 8.240 nan 0.000 0.494 22 E N 0.908 121.012 120.200 -0.160 0.000 2.479 22 E HA 0.241 4.590 4.350 -0.001 0.000 0.193 22 E C 1.589 177.831 176.600 -0.598 0.000 1.049 22 E CA 0.551 56.735 56.400 -0.360 0.000 0.870 22 E CB 0.148 29.564 29.700 -0.473 0.000 0.944 22 E HN 0.755 nan 8.360 nan 0.000 0.492 23 G N 1.073 109.615 108.800 -0.430 0.000 2.141 23 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.231 23 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.231 23 G C -0.070 174.581 174.900 -0.415 0.000 0.984 23 G CA -0.043 44.825 45.100 -0.387 0.000 0.660 23 G HN 0.282 nan 8.290 nan 0.000 0.525 24 Y N -0.665 119.521 120.300 -0.190 0.000 2.335 24 Y HA 0.569 5.118 4.550 -0.001 0.000 0.323 24 Y C 1.010 176.755 175.900 -0.258 0.000 1.224 24 Y CA -1.357 56.600 58.100 -0.239 0.000 1.241 24 Y CB 0.792 39.175 38.460 -0.128 0.000 1.235 24 Y HN 0.151 nan 8.280 nan 0.000 0.492 25 Y N 1.674 122.022 120.300 0.080 0.000 2.569 25 Y HA 0.133 4.682 4.550 -0.001 0.000 0.332 25 Y C 0.384 176.193 175.900 -0.152 0.000 1.120 25 Y CA 0.250 58.315 58.100 -0.059 0.000 1.416 25 Y CB 0.418 38.864 38.460 -0.022 0.000 1.210 25 Y HN 0.542 nan 8.280 nan 0.000 0.528 26 T N 4.801 119.249 114.554 -0.176 0.000 2.864 26 T HA 0.665 5.015 4.350 -0.001 0.000 0.299 26 T C -1.278 173.213 174.700 -0.349 0.000 1.166 26 T CA -0.733 61.157 62.100 -0.350 0.000 1.007 26 T CB 2.184 70.667 68.868 -0.641 0.000 1.219 26 T HN 0.526 nan 8.240 nan 0.000 0.506 27 I N -0.443 120.103 120.570 -0.040 0.000 3.093 27 I HA 0.584 4.754 4.170 -0.001 0.000 0.308 27 I C 0.547 176.840 176.117 0.293 0.000 1.303 27 I CA 0.322 61.731 61.300 0.182 0.000 0.975 27 I CB 1.630 39.713 38.000 0.139 0.000 1.286 27 I HN 0.927 nan 8.210 nan 0.000 0.459 28 G N 4.482 113.447 108.800 0.275 0.000 2.556 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.283 28 G C -0.159 174.836 174.900 0.159 0.000 1.177 28 G CA 0.331 45.538 45.100 0.178 0.000 0.978 28 G HN 0.736 nan 8.290 nan 0.000 0.554 29 I N 2.690 123.304 120.570 0.073 0.000 2.318 29 I HA 0.483 4.653 4.170 -0.001 0.000 0.285 29 I C 1.405 177.631 176.117 0.181 0.000 1.127 29 I CA 0.973 62.228 61.300 -0.075 0.000 1.243 29 I CB 0.303 37.894 38.000 -0.682 0.000 1.498 29 I HN 1.820 nan 8.210 nan 0.000 0.535 30 G N 2.762 111.743 108.800 0.303 0.000 2.198 30 G HA2 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G HA3 -0.354 3.605 3.960 -0.001 0.000 0.260 30 G C 0.203 175.247 174.900 0.240 0.000 1.025 30 G CA 0.013 45.328 45.100 0.358 0.000 0.769 30 G HN 0.733 nan 8.290 nan 0.000 0.507 31 H N -0.246 118.910 119.070 0.143 0.000 3.004 31 H HA 0.510 5.066 4.556 -0.001 0.000 0.267 31 H C 0.780 176.102 175.328 -0.010 0.000 1.165 31 H CA -0.796 55.285 56.048 0.054 0.000 1.450 31 H CB 0.232 30.046 29.762 0.086 0.000 1.488 31 H HN 0.386 nan 8.280 nan 0.000 0.478 32 L N 5.340 126.320 121.223 -0.404 0.000 2.499 32 L HA 0.016 4.355 4.340 -0.001 0.000 0.273 32 L C -0.132 176.555 176.870 -0.305 0.000 1.195 32 L CA 0.582 55.250 54.840 -0.287 0.000 0.882 32 L CB 0.262 42.170 42.059 -0.252 0.000 1.133 32 L HN 0.852 nan 8.230 nan 0.000 0.483 33 L N 2.970 124.131 121.223 -0.104 0.000 2.269 33 L HA 0.260 4.599 4.340 -0.001 0.000 0.200 33 L C 0.802 177.646 176.870 -0.044 0.000 1.069 33 L CA 0.745 55.571 54.840 -0.024 0.000 0.804 33 L CB -0.020 42.070 42.059 0.052 0.000 0.987 33 L HN 0.797 nan 8.230 nan 0.000 0.468 34 T N -1.745 112.788 114.554 -0.034 0.000 2.886 34 T HA 0.211 4.560 4.350 -0.001 0.000 0.330 34 T C -0.331 174.284 174.700 -0.142 0.000 1.488 34 T CA -0.647 61.416 62.100 -0.062 0.000 1.054 34 T CB 1.560 70.440 68.868 0.019 0.000 1.348 34 T HN -0.008 nan 8.240 nan 0.000 0.489 35 K N 1.279 121.509 120.400 -0.284 0.000 2.444 35 K HA 0.162 4.481 4.320 -0.001 0.000 0.193 35 K C 0.981 177.519 176.600 -0.104 0.000 1.024 35 K CA -0.048 55.925 56.287 -0.524 0.000 1.077 35 K CB 0.283 32.354 32.500 -0.716 0.000 0.833 35 K HN 0.511 nan 8.250 nan 0.000 0.517 36 S N 1.830 117.529 115.700 -0.000 0.000 2.562 36 S HA 0.101 4.570 4.470 -0.001 0.000 0.281 36 S C -1.791 172.923 174.600 0.190 0.000 1.333 36 S CA -1.284 56.965 58.200 0.082 0.000 1.052 36 S CB 0.807 64.044 63.200 0.062 0.000 0.884 36 S HN -0.087 nan 8.310 nan 0.000 0.506 37 P HA 0.079 nan 4.420 nan 0.000 0.233 37 P C 0.131 177.617 177.300 0.310 0.000 1.167 37 P CA 0.346 63.555 63.100 0.182 0.000 0.770 37 P CB -0.015 31.746 31.700 0.102 0.000 0.837 38 S N 0.356 116.200 115.700 0.240 0.000 2.465 38 S HA 0.174 4.643 4.470 -0.001 0.000 0.279 38 S C 1.040 175.660 174.600 0.033 0.000 1.201 38 S CA -0.697 57.593 58.200 0.150 0.000 1.053 38 S CB 0.061 63.300 63.200 0.065 0.000 0.953 38 S HN -0.121 nan 8.310 nan 0.000 0.488 39 L N 5.927 127.086 121.223 -0.107 0.000 2.265 39 L HA -0.003 4.336 4.340 -0.001 0.000 0.215 39 L C 1.765 178.456 176.870 -0.298 0.000 1.117 39 L CA 1.775 56.311 54.840 -0.507 0.000 0.782 39 L CB -0.596 41.288 42.059 -0.291 0.000 0.914 39 L HN 0.663 nan 8.230 nan 0.000 0.441 40 N N -0.054 118.564 118.700 -0.136 0.000 2.207 40 N HA -0.023 4.716 4.740 -0.001 0.000 0.182 40 N C 1.828 177.292 175.510 -0.076 0.000 1.020 40 N CA 1.312 54.309 53.050 -0.088 0.000 0.858 40 N CB -0.211 38.251 38.487 -0.042 0.000 0.991 40 N HN 0.496 nan 8.380 nan 0.000 0.427 41 A N 0.948 123.736 122.820 -0.054 0.000 1.972 41 A HA 0.044 4.364 4.320 -0.001 0.000 0.219 41 A C 2.297 179.851 177.584 -0.051 0.000 1.169 41 A CA 1.734 53.753 52.037 -0.030 0.000 0.635 41 A CB -0.497 18.507 19.000 0.008 0.000 0.810 41 A HN 0.312 nan 8.150 nan 0.000 0.446 42 A N -0.226 122.521 122.820 -0.122 0.000 1.897 42 A HA -0.065 4.255 4.320 -0.001 0.000 0.215 42 A C 2.074 179.585 177.584 -0.120 0.000 1.181 42 A CA 1.636 53.583 52.037 -0.150 0.000 0.620 42 A CB -0.333 18.416 19.000 -0.418 0.000 0.821 42 A HN 0.493 nan 8.150 nan 0.000 0.443 43 K N -0.242 120.074 120.400 -0.140 0.000 2.148 43 K HA -0.091 4.228 4.320 -0.001 0.000 0.204 43 K C 2.394 178.965 176.600 -0.048 0.000 1.050 43 K CA 1.312 57.546 56.287 -0.088 0.000 0.942 43 K CB -0.138 32.311 32.500 -0.085 0.000 0.724 43 K HN 0.467 nan 8.250 nan 0.000 0.446 44 S N 0.783 116.457 115.700 -0.044 0.000 2.371 44 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 44 S C 1.799 176.391 174.600 -0.013 0.000 1.029 44 S CA 1.015 59.200 58.200 -0.025 0.000 0.978 44 S CB -0.057 63.130 63.200 -0.023 0.000 0.833 44 S HN 0.175 nan 8.310 nan 0.000 0.466 45 E N 0.976 121.169 120.200 -0.011 0.000 2.077 45 E HA -0.109 4.240 4.350 -0.001 0.000 0.193 45 E C 2.098 178.710 176.600 0.021 0.000 0.989 45 E CA 0.941 57.346 56.400 0.009 0.000 0.800 45 E CB -0.678 29.031 29.700 0.014 0.000 0.746 45 E HN 0.485 nan 8.360 nan 0.000 0.452 46 L N 1.981 123.211 121.223 0.011 0.000 1.989 46 L HA -0.206 4.134 4.340 -0.001 0.000 0.211 46 L C 1.600 178.471 176.870 0.001 0.000 1.071 46 L CA 2.009 56.858 54.840 0.014 0.000 0.749 46 L CB -0.522 41.539 42.059 0.003 0.000 0.890 46 L HN -0.064 nan 8.230 nan 0.000 0.431 47 D N -0.548 119.849 120.400 -0.005 0.000 2.178 47 D HA -0.216 4.423 4.640 -0.001 0.000 0.201 47 D C 2.137 178.435 176.300 -0.004 0.000 0.980 47 D CA 1.319 55.316 54.000 -0.006 0.000 0.842 47 D CB -0.083 40.711 40.800 -0.009 0.000 0.948 47 D HN 0.436 nan 8.370 nan 0.000 0.472 48 K N 0.670 121.070 120.400 -0.000 0.000 2.057 48 K HA -0.066 4.253 4.320 -0.001 0.000 0.207 48 K C 1.951 178.553 176.600 0.003 0.000 1.049 48 K CA 1.263 57.551 56.287 0.003 0.000 0.931 48 K CB -0.005 32.498 32.500 0.006 0.000 0.714 48 K HN 0.017 nan 8.250 nan 0.000 0.440 49 A N 0.882 123.706 122.820 0.005 0.000 1.969 49 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 49 A C 1.897 179.463 177.584 -0.030 0.000 1.169 49 A CA 1.073 53.105 52.037 -0.009 0.000 0.635 49 A CB -0.224 18.769 19.000 -0.012 0.000 0.810 49 A HN 0.312 nan 8.150 nan 0.000 0.445 50 I N -1.835 118.722 120.570 -0.023 0.000 3.265 50 I HA 0.148 4.317 4.170 -0.001 0.000 0.282 50 I C 1.730 177.840 176.117 -0.012 0.000 1.207 50 I CA 1.317 62.604 61.300 -0.022 0.000 1.449 50 I CB -1.187 36.802 38.000 -0.018 0.000 1.121 50 I HN 0.498 nan 8.210 nan 0.000 0.442 51 G N 2.934 111.729 108.800 -0.008 0.000 2.137 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.237 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.237 51 G C 0.364 175.261 174.900 -0.004 0.000 1.002 51 G CA 0.476 45.573 45.100 -0.005 0.000 0.702 51 G HN 0.596 nan 8.290 nan 0.000 0.515 52 R N -1.800 118.697 120.500 -0.005 0.000 2.752 52 R HA 0.559 4.898 4.340 -0.001 0.000 0.271 52 R C -1.210 175.087 176.300 -0.005 0.000 1.026 52 R CA -0.983 55.115 56.100 -0.004 0.000 0.901 52 R CB 0.319 30.617 30.300 -0.003 0.000 1.243 52 R HN -0.009 nan 8.270 nan 0.000 0.463 53 N N 0.306 119.003 118.700 -0.004 0.000 2.401 53 N HA 0.189 4.928 4.740 -0.001 0.000 0.255 53 N C -0.201 175.306 175.510 -0.005 0.000 1.110 53 N CA -0.272 52.775 53.050 -0.006 0.000 0.949 53 N CB 0.768 39.252 38.487 -0.005 0.000 1.110 53 N HN 0.534 nan 8.380 nan 0.000 0.490 54 C N 1.407 120.704 119.300 -0.006 0.000 2.674 54 C HA 0.241 4.700 4.460 -0.001 0.000 0.276 54 C C 1.082 176.070 174.990 -0.003 0.000 1.300 54 C CA -0.375 58.641 59.018 -0.003 0.000 1.732 54 C CB -1.452 26.288 27.740 -0.001 0.000 2.076 54 C HN 0.945 nan 8.230 nan 0.000 0.548 55 N N 0.097 118.792 118.700 -0.008 0.000 2.758 55 N HA -0.131 4.608 4.740 -0.001 0.000 0.248 55 N C 0.751 176.256 175.510 -0.009 0.000 1.076 55 N CA 1.385 54.429 53.050 -0.010 0.000 0.696 55 N CB -1.330 37.154 38.487 -0.005 0.000 0.979 55 N HN 0.908 nan 8.380 nan 0.000 0.550 56 G N -2.732 106.061 108.800 -0.013 0.000 2.189 56 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.267 56 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.267 56 G C 0.004 174.914 174.900 0.016 0.000 0.975 56 G CA 0.585 45.680 45.100 -0.009 0.000 0.644 56 G HN 0.949 nan 8.290 nan 0.000 0.537 57 V N 1.574 121.497 119.914 0.016 0.000 2.789 57 V HA 0.807 4.926 4.120 -0.001 0.000 0.311 57 V C 0.406 176.514 176.094 0.023 0.000 1.073 57 V CA -0.393 61.922 62.300 0.026 0.000 0.921 57 V CB 2.046 33.881 31.823 0.021 0.000 1.009 57 V HN 0.751 nan 8.190 nan 0.000 0.426 58 I N 0.589 121.177 120.570 0.030 0.000 3.145 58 I HA 0.874 5.043 4.170 -0.001 0.000 0.313 58 I C 0.161 176.292 176.117 0.024 0.000 1.122 58 I CA -0.592 60.722 61.300 0.024 0.000 0.987 58 I CB 2.563 40.578 38.000 0.025 0.000 1.236 58 I HN 0.673 nan 8.210 nan 0.000 0.453 59 T N -0.780 113.785 114.554 0.018 0.000 2.881 59 T HA 0.314 4.664 4.350 -0.001 0.000 0.278 59 T C 0.792 175.504 174.700 0.021 0.000 0.982 59 T CA -0.475 61.635 62.100 0.016 0.000 0.989 59 T CB 1.753 70.628 68.868 0.011 0.000 1.058 59 T HN 0.881 nan 8.240 nan 0.000 0.529 60 K N 0.355 120.766 120.400 0.018 0.000 2.032 60 K HA -0.200 4.120 4.320 -0.001 0.000 0.209 60 K C 1.696 178.313 176.600 0.028 0.000 1.048 60 K CA 2.190 58.489 56.287 0.021 0.000 0.927 60 K CB -0.492 32.016 32.500 0.014 0.000 0.712 60 K HN 0.721 nan 8.250 nan 0.000 0.441 61 D N 0.131 120.544 120.400 0.021 0.000 2.116 61 D HA -0.166 4.473 4.640 -0.001 0.000 0.193 61 D C 1.704 178.021 176.300 0.029 0.000 0.998 61 D CA 1.600 55.613 54.000 0.022 0.000 0.836 61 D CB 0.104 40.910 40.800 0.011 0.000 0.951 61 D HN 0.325 nan 8.370 nan 0.000 0.449 62 E N 0.022 120.236 120.200 0.024 0.000 2.077 62 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 62 E C 2.120 178.739 176.600 0.032 0.000 0.989 62 E CA 0.915 57.327 56.400 0.019 0.000 0.800 62 E CB -0.090 29.616 29.700 0.010 0.000 0.746 62 E HN 0.268 nan 8.360 nan 0.000 0.452 63 A N 1.187 124.035 122.820 0.047 0.000 1.930 63 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 63 A C 1.894 179.558 177.584 0.133 0.000 1.175 63 A CA 1.404 53.484 52.037 0.072 0.000 0.627 63 A CB -0.322 18.714 19.000 0.060 0.000 0.815 63 A HN 0.144 nan 8.150 nan 0.000 0.443 64 E N -0.644 119.635 120.200 0.130 0.000 2.152 64 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 64 E C 2.038 178.754 176.600 0.194 0.000 0.983 64 E CA 1.185 57.709 56.400 0.205 0.000 0.818 64 E CB -0.046 29.731 29.700 0.129 0.000 0.758 64 E HN 0.671 nan 8.360 nan 0.000 0.467 65 K N 0.933 121.400 120.400 0.111 0.000 2.025 65 K HA -0.123 4.196 4.320 -0.001 0.000 0.207 65 K C 2.040 178.704 176.600 0.107 0.000 1.049 65 K CA 0.847 57.184 56.287 0.082 0.000 0.933 65 K CB -0.017 32.505 32.500 0.038 0.000 0.714 65 K HN 0.063 nan 8.250 nan 0.000 0.438 66 L N 0.292 121.567 121.223 0.087 0.000 2.042 66 L HA -0.192 4.147 4.340 -0.001 0.000 0.210 66 L C 2.429 179.461 176.870 0.271 0.000 1.076 66 L CA 1.539 56.410 54.840 0.051 0.000 0.749 66 L CB -0.507 41.474 42.059 -0.131 0.000 0.893 66 L HN 0.277 nan 8.230 nan 0.000 0.432 67 F N 1.028 121.079 119.950 0.168 0.000 2.102 67 F HA -0.277 4.250 4.527 -0.001 0.000 0.298 67 F C 2.255 178.251 175.800 0.327 0.000 1.105 67 F CA 1.745 59.914 58.000 0.282 0.000 1.239 67 F CB -0.076 39.077 39.000 0.255 0.000 0.991 67 F HN 0.155 nan 8.300 nan 0.000 0.474 68 N N -0.121 118.739 118.700 0.267 0.000 2.104 68 N HA -0.252 4.487 4.740 -0.001 0.000 0.190 68 N C 1.668 177.271 175.510 0.155 0.000 1.024 68 N CA 1.629 54.791 53.050 0.188 0.000 0.853 68 N CB -0.202 38.338 38.487 0.089 0.000 1.008 68 N HN 0.462 nan 8.380 nan 0.000 0.424 69 Q N 0.427 120.315 119.800 0.147 0.000 2.084 69 Q HA -0.156 4.183 4.340 -0.001 0.000 0.202 69 Q C 1.118 177.199 176.000 0.135 0.000 0.978 69 Q CA 1.185 57.058 55.803 0.116 0.000 0.844 69 Q CB 0.020 28.815 28.738 0.095 0.000 0.898 69 Q HN 0.406 nan 8.270 nan 0.000 0.426 70 D N -0.062 120.469 120.400 0.219 0.000 2.144 70 D HA -0.114 4.525 4.640 -0.001 0.000 0.199 70 D C 1.985 178.425 176.300 0.234 0.000 0.984 70 D CA 0.867 55.007 54.000 0.233 0.000 0.834 70 D CB -0.131 40.870 40.800 0.335 0.000 0.955 70 D HN 0.056 nan 8.370 nan 0.000 0.465 71 V N 0.994 121.013 119.914 0.174 0.000 2.307 71 V HA -0.232 3.887 4.120 -0.001 0.000 0.245 71 V C 2.141 178.221 176.094 -0.024 0.000 1.045 71 V CA 1.814 64.091 62.300 -0.038 0.000 1.024 71 V CB -0.488 30.989 31.823 -0.577 0.000 0.651 71 V HN 0.079 nan 8.190 nan 0.000 0.449 72 D N 0.376 120.786 120.400 0.017 0.000 2.092 72 D HA -0.189 4.450 4.640 -0.001 0.000 0.193 72 D C 2.115 178.420 176.300 0.009 0.000 0.994 72 D CA 1.764 55.777 54.000 0.022 0.000 0.828 72 D CB -0.196 40.634 40.800 0.050 0.000 0.963 72 D HN 0.368 nan 8.370 nan 0.000 0.450 73 A N 0.252 123.087 122.820 0.025 0.000 1.933 73 A HA 0.053 4.372 4.320 -0.001 0.000 0.218 73 A C 2.328 179.905 177.584 -0.012 0.000 1.175 73 A CA 2.119 54.159 52.037 0.006 0.000 0.628 73 A CB -0.995 18.013 19.000 0.015 0.000 0.814 73 A HN 0.331 nan 8.150 nan 0.000 0.444 74 A N -0.412 122.414 122.820 0.010 0.000 1.858 74 A HA -0.038 4.281 4.320 -0.001 0.000 0.216 74 A C 2.233 179.783 177.584 -0.056 0.000 1.190 74 A CA 1.877 53.916 52.037 0.005 0.000 0.617 74 A CB -1.090 17.969 19.000 0.098 0.000 0.827 74 A HN 0.408 nan 8.150 nan 0.000 0.443 75 V N -0.017 119.853 119.914 -0.073 0.000 2.287 75 V HA -0.307 3.812 4.120 -0.001 0.000 0.248 75 V C 2.664 178.651 176.094 -0.178 0.000 1.053 75 V CA 2.424 64.631 62.300 -0.154 0.000 1.027 75 V CB -0.848 30.911 31.823 -0.106 0.000 0.646 75 V HN 0.527 nan 8.190 nan 0.000 0.447 76 R N -0.076 120.364 120.500 -0.100 0.000 2.096 76 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 76 R C 2.444 178.694 176.300 -0.084 0.000 1.127 76 R CA 1.372 57.424 56.100 -0.080 0.000 0.968 76 R CB -0.737 29.538 30.300 -0.042 0.000 0.861 76 R HN 0.613 nan 8.270 nan 0.000 0.440 77 G N 0.858 109.610 108.800 -0.079 0.000 2.402 77 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 77 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 77 G C 1.418 176.262 174.900 -0.093 0.000 1.162 77 G CA 0.437 45.494 45.100 -0.071 0.000 0.777 77 G HN 0.154 nan 8.290 nan 0.000 0.539 78 I N 0.521 121.008 120.570 -0.139 0.000 2.226 78 I HA -0.138 4.031 4.170 -0.001 0.000 0.245 78 I C 2.582 178.595 176.117 -0.173 0.000 1.100 78 I CA 0.766 61.962 61.300 -0.174 0.000 1.374 78 I CB -0.104 37.702 38.000 -0.324 0.000 1.057 78 I HN 0.119 nan 8.210 nan 0.000 0.413 79 L N -0.137 120.964 121.223 -0.203 0.000 2.275 79 L HA -0.137 4.202 4.340 -0.001 0.000 0.215 79 L C 2.293 179.120 176.870 -0.071 0.000 1.119 79 L CA 1.089 55.844 54.840 -0.142 0.000 0.790 79 L CB -0.468 41.511 42.059 -0.134 0.000 0.919 79 L HN 0.181 nan 8.230 nan 0.000 0.443 80 R N -0.731 119.731 120.500 -0.064 0.000 2.312 80 R HA 0.077 4.416 4.340 -0.001 0.000 0.205 80 R C 0.584 176.865 176.300 -0.031 0.000 0.904 80 R CA -0.168 55.908 56.100 -0.039 0.000 1.052 80 R CB 0.075 30.354 30.300 -0.035 0.000 1.014 80 R HN 0.201 nan 8.270 nan 0.000 0.503 81 N N 0.674 119.352 118.700 -0.037 0.000 2.434 81 N HA 0.101 4.840 4.740 -0.001 0.000 0.272 81 N C 0.392 175.895 175.510 -0.012 0.000 1.040 81 N CA 0.062 53.097 53.050 -0.024 0.000 0.956 81 N CB 1.764 40.232 38.487 -0.030 0.000 1.108 81 N HN 0.027 nan 8.380 nan 0.000 0.481 82 A N 4.155 126.972 122.820 -0.005 0.000 2.067 82 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 82 A C 1.855 179.444 177.584 0.008 0.000 1.158 82 A CA 1.365 53.403 52.037 0.002 0.000 0.661 82 A CB 0.029 19.030 19.000 0.002 0.000 0.801 82 A HN 0.707 nan 8.150 nan 0.000 0.452 83 K N -0.716 119.689 120.400 0.007 0.000 2.211 83 K HA 0.284 4.603 4.320 -0.001 0.000 0.201 83 K C 1.616 178.228 176.600 0.020 0.000 1.052 83 K CA 0.509 56.804 56.287 0.013 0.000 0.973 83 K CB -0.080 32.428 32.500 0.013 0.000 0.766 83 K HN 0.452 nan 8.250 nan 0.000 0.466 84 L N 0.312 121.543 121.223 0.014 0.000 2.168 84 L HA 0.031 4.371 4.340 -0.001 0.000 0.203 84 L C 2.326 179.232 176.870 0.061 0.000 1.078 84 L CA 0.727 55.584 54.840 0.028 0.000 0.780 84 L CB -0.293 41.766 42.059 -0.001 0.000 0.939 84 L HN 0.078 nan 8.230 nan 0.000 0.451 85 K N 0.705 121.127 120.400 0.036 0.000 2.034 85 K HA -0.205 4.114 4.320 -0.001 0.000 0.214 85 K C -0.544 176.125 176.600 0.115 0.000 1.051 85 K CA 2.011 58.334 56.287 0.061 0.000 0.931 85 K CB -0.840 31.674 32.500 0.023 0.000 0.715 85 K HN 0.171 nan 8.250 nan 0.000 0.446 86 P HA -0.121 nan 4.420 nan 0.000 0.217 86 P C 1.475 178.829 177.300 0.089 0.000 1.150 86 P CA 1.013 64.156 63.100 0.072 0.000 0.832 86 P CB -0.006 31.720 31.700 0.043 0.000 0.787 87 V N -1.137 118.837 119.914 0.099 0.000 2.307 87 V HA -0.259 3.860 4.120 -0.001 0.000 0.245 87 V C 2.458 178.643 176.094 0.153 0.000 1.045 87 V CA 1.683 64.046 62.300 0.106 0.000 1.024 87 V CB -1.513 30.364 31.823 0.090 0.000 0.651 87 V HN -0.005 nan 8.190 nan 0.000 0.449 88 Y N 1.501 121.832 120.300 0.052 0.000 2.081 88 Y HA -0.304 4.244 4.550 -0.003 0.000 0.280 88 Y C 2.452 178.383 175.900 0.052 0.000 1.163 88 Y CA 2.242 60.376 58.100 0.056 0.000 1.135 88 Y CB -0.270 38.212 38.460 0.037 0.000 0.970 88 Y HN 0.296 nan 8.280 nan 0.000 0.498 89 D N -0.777 119.742 120.400 0.200 0.000 2.218 89 D HA -0.159 4.480 4.640 -0.001 0.000 0.204 89 D C 2.328 178.644 176.300 0.026 0.000 0.976 89 D CA 1.550 55.606 54.000 0.094 0.000 0.853 89 D CB -0.415 40.452 40.800 0.111 0.000 0.939 89 D HN 0.491 nan 8.370 nan 0.000 0.481 90 S N -0.654 115.072 115.700 0.043 0.000 2.527 90 S HA 0.030 4.499 4.470 -0.001 0.000 0.222 90 S C 1.007 175.638 174.600 0.051 0.000 0.985 90 S CA -0.148 58.078 58.200 0.043 0.000 0.921 90 S CB -0.094 63.137 63.200 0.052 0.000 0.772 90 S HN 0.084 nan 8.310 nan 0.000 0.529 91 L N 2.929 124.158 121.223 0.009 0.000 2.421 91 L HA 0.373 4.713 4.340 -0.001 0.000 0.263 91 L C 0.598 177.426 176.870 -0.070 0.000 1.122 91 L CA -0.926 53.923 54.840 0.015 0.000 0.804 91 L CB 0.520 42.573 42.059 -0.010 0.000 1.150 91 L HN 0.383 nan 8.230 nan 0.000 0.457 92 D N 1.051 121.416 120.400 -0.058 0.000 2.377 92 D HA 0.079 4.718 4.640 -0.001 0.000 0.245 92 D C 0.758 176.964 176.300 -0.157 0.000 1.196 92 D CA -0.120 53.821 54.000 -0.098 0.000 0.962 92 D CB 1.433 42.173 40.800 -0.101 0.000 1.127 92 D HN 0.574 nan 8.370 nan 0.000 0.471 93 A N 0.838 123.581 122.820 -0.128 0.000 1.940 93 A HA -0.119 4.200 4.320 -0.001 0.000 0.219 93 A C 2.369 179.859 177.584 -0.155 0.000 1.176 93 A CA 1.546 53.515 52.037 -0.113 0.000 0.631 93 A CB -0.871 18.108 19.000 -0.035 0.000 0.814 93 A HN 0.448 nan 8.150 nan 0.000 0.446 94 V N -0.147 119.614 119.914 -0.255 0.000 2.307 94 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 94 V C 2.606 178.386 176.094 -0.523 0.000 1.045 94 V CA 2.195 64.184 62.300 -0.518 0.000 1.024 94 V CB -0.808 30.562 31.823 -0.755 0.000 0.651 94 V HN 0.528 nan 8.190 nan 0.000 0.449 95 R N -0.297 119.961 120.500 -0.404 0.000 2.096 95 R HA -0.123 4.216 4.340 -0.001 0.000 0.235 95 R C 2.523 178.695 176.300 -0.214 0.000 1.127 95 R CA 1.306 57.212 56.100 -0.323 0.000 0.968 95 R CB -0.354 29.837 30.300 -0.181 0.000 0.861 95 R HN 0.468 nan 8.270 nan 0.000 0.440 96 R N -0.048 120.330 120.500 -0.204 0.000 2.091 96 R HA -0.162 4.177 4.340 -0.001 0.000 0.238 96 R C 2.418 178.689 176.300 -0.047 0.000 1.136 96 R CA 1.690 57.679 56.100 -0.185 0.000 0.959 96 R CB -0.521 29.535 30.300 -0.406 0.000 0.856 96 R HN 0.279 nan 8.270 nan 0.000 0.437 97 C N -0.100 119.131 119.300 -0.115 0.000 2.413 97 C HA -0.128 4.331 4.460 -0.001 0.000 0.276 97 C C 2.925 177.822 174.990 -0.156 0.000 1.248 97 C CA 0.842 59.817 59.018 -0.071 0.000 1.742 97 C CB -1.005 26.753 27.740 0.030 0.000 2.017 97 C HN 0.617 nan 8.230 nan 0.000 0.481 98 A N -0.235 122.358 122.820 -0.378 0.000 1.933 98 A HA -0.139 4.180 4.320 -0.001 0.000 0.218 98 A C 2.031 179.413 177.584 -0.336 0.000 1.175 98 A CA 1.622 53.304 52.037 -0.592 0.000 0.628 98 A CB -0.574 17.544 19.000 -1.470 0.000 0.814 98 A HN 0.513 nan 8.150 nan 0.000 0.444 99 L N -0.212 120.973 121.223 -0.064 0.000 2.093 99 L HA -0.026 4.314 4.340 -0.001 0.000 0.208 99 L C 2.201 179.137 176.870 0.110 0.000 1.085 99 L CA 1.494 56.470 54.840 0.227 0.000 0.755 99 L CB -0.313 41.952 42.059 0.344 0.000 0.904 99 L HN 0.425 nan 8.230 nan 0.000 0.435 100 I N -0.377 120.249 120.570 0.093 0.000 2.286 100 I HA -0.289 3.880 4.170 -0.001 0.000 0.248 100 I C 2.327 178.481 176.117 0.061 0.000 1.115 100 I CA 1.196 62.537 61.300 0.069 0.000 1.392 100 I CB -0.551 37.478 38.000 0.048 0.000 1.065 100 I HN 0.434 nan 8.210 nan 0.000 0.418 101 N N 1.422 120.136 118.700 0.024 0.000 2.084 101 N HA -0.189 4.551 4.740 -0.001 0.000 0.190 101 N C 1.968 177.549 175.510 0.119 0.000 1.030 101 N CA 1.715 54.800 53.050 0.058 0.000 0.849 101 N CB -0.087 38.424 38.487 0.041 0.000 1.012 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N -0.010 119.608 119.600 0.031 0.000 2.108 102 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 102 M C 2.234 178.484 176.300 -0.082 0.000 1.066 102 M CA 1.147 56.375 55.300 -0.120 0.000 1.107 102 M CB -0.238 32.159 32.600 -0.339 0.000 1.356 102 M HN -0.054 nan 8.290 nan 0.000 0.406 103 V N -0.181 119.723 119.914 -0.017 0.000 2.358 103 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 103 V C 2.118 178.248 176.094 0.060 0.000 1.047 103 V CA 1.786 64.081 62.300 -0.009 0.000 1.035 103 V CB -0.748 31.072 31.823 -0.006 0.000 0.658 103 V HN 0.370 nan 8.190 nan 0.000 0.452 104 F N 0.566 120.504 119.950 -0.020 0.000 2.134 104 F HA -0.237 4.289 4.527 -0.002 0.000 0.299 104 F C 2.547 178.369 175.800 0.036 0.000 1.097 104 F CA 2.377 60.388 58.000 0.019 0.000 1.264 104 F CB -0.118 38.912 39.000 0.050 0.000 1.001 104 F HN 0.122 nan 8.300 nan 0.000 0.479 105 Q N -0.070 119.902 119.800 0.287 0.000 2.062 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.196 105 Q C 2.050 178.099 176.000 0.081 0.000 0.967 105 Q CA 1.749 57.683 55.803 0.219 0.000 0.832 105 Q CB -0.073 28.828 28.738 0.272 0.000 0.899 105 Q HN 0.611 nan 8.270 nan 0.000 0.442 106 M N -1.836 117.771 119.600 0.011 0.000 2.313 106 M HA 0.346 4.825 4.480 -0.001 0.000 0.273 106 M C 0.309 176.585 176.300 -0.040 0.000 1.049 106 M CA 0.678 55.968 55.300 -0.018 0.000 1.004 106 M CB 1.142 33.705 32.600 -0.063 0.000 1.461 106 M HN 0.127 nan 8.290 nan 0.000 0.514 107 G N 1.969 110.734 108.800 -0.059 0.000 2.785 107 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.685 107 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.685 107 G C -0.080 174.784 174.900 -0.060 0.000 1.480 107 G CA 0.128 45.190 45.100 -0.064 0.000 0.915 107 G HN 0.600 nan 8.290 nan 0.000 0.576 108 E N -0.334 119.834 120.200 -0.053 0.000 2.049 108 E HA -0.198 4.151 4.350 -0.001 0.000 0.198 108 E C 2.708 179.288 176.600 -0.033 0.000 1.007 108 E CA 2.282 58.654 56.400 -0.047 0.000 0.809 108 E CB -0.190 29.485 29.700 -0.041 0.000 0.749 108 E HN 0.669 nan 8.360 nan 0.000 0.450 109 T N -0.368 114.173 114.554 -0.022 0.000 2.684 109 T HA -0.158 4.191 4.350 -0.001 0.000 0.267 109 T C 1.721 176.433 174.700 0.020 0.000 1.036 109 T CA 1.263 63.362 62.100 -0.001 0.000 1.148 109 T CB -0.682 68.185 68.868 -0.001 0.000 0.863 109 T HN 0.405 nan 8.240 nan 0.000 0.436 110 G N 0.954 109.763 108.800 0.015 0.000 2.421 110 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.216 110 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.216 110 G C 1.710 176.647 174.900 0.062 0.000 1.171 110 G CA 0.917 46.053 45.100 0.060 0.000 0.775 110 G HN 0.447 nan 8.290 nan 0.000 0.543 111 V N 1.571 121.429 119.914 -0.094 0.000 2.358 111 V HA -0.082 4.037 4.120 -0.001 0.000 0.246 111 V C 3.304 179.374 176.094 -0.040 0.000 1.047 111 V CA 1.799 63.956 62.300 -0.238 0.000 1.035 111 V CB -0.828 30.833 31.823 -0.270 0.000 0.658 111 V HN 0.459 nan 8.190 nan 0.000 0.452 112 A N 0.695 123.517 122.820 0.004 0.000 2.076 112 A HA -0.102 4.217 4.320 -0.001 0.000 0.220 112 A C 2.275 179.913 177.584 0.091 0.000 1.160 112 A CA 1.683 53.742 52.037 0.037 0.000 0.653 112 A CB -0.961 18.049 19.000 0.016 0.000 0.801 112 A HN 0.565 nan 8.150 nan 0.000 0.455 113 G N -1.856 107.035 108.800 0.152 0.000 2.598 113 G HA2 0.028 3.988 3.960 -0.001 0.000 0.215 113 G HA3 0.028 3.988 3.960 -0.001 0.000 0.215 113 G C 0.601 175.625 174.900 0.206 0.000 1.131 113 G CA 0.035 45.231 45.100 0.160 0.000 0.785 113 G HN 0.501 nan 8.290 nan 0.000 0.539 114 F N 1.892 121.821 119.950 -0.035 0.000 2.833 114 F HA 0.160 4.685 4.527 -0.003 0.000 0.327 114 F C 2.009 177.787 175.800 -0.038 0.000 1.184 114 F CA -0.708 57.271 58.000 -0.036 0.000 1.328 114 F CB -0.018 38.945 39.000 -0.061 0.000 1.440 114 F HN -0.044 nan 8.300 nan 0.000 0.569 115 T N -0.066 114.544 114.554 0.093 0.000 2.594 115 T HA -0.301 4.048 4.350 -0.001 0.000 0.266 115 T C 1.958 176.673 174.700 0.025 0.000 1.070 115 T CA 1.975 64.100 62.100 0.043 0.000 1.166 115 T CB -0.150 68.727 68.868 0.014 0.000 0.862 115 T HN 0.416 nan 8.240 nan 0.000 0.436 116 N N 0.951 119.656 118.700 0.009 0.000 2.120 116 N HA -0.041 4.698 4.740 -0.001 0.000 0.188 116 N C 2.223 177.733 175.510 -0.001 0.000 1.024 116 N CA 1.262 54.308 53.050 -0.006 0.000 0.852 116 N CB -0.600 37.874 38.487 -0.021 0.000 1.003 116 N HN 0.323 nan 8.380 nan 0.000 0.424 117 S N 1.542 117.260 115.700 0.031 0.000 2.368 117 S HA 0.039 4.509 4.470 -0.001 0.000 0.225 117 S C 2.202 176.784 174.600 -0.029 0.000 1.030 117 S CA 0.548 58.761 58.200 0.022 0.000 0.999 117 S CB -0.291 62.969 63.200 0.101 0.000 0.844 117 S HN 0.236 nan 8.310 nan 0.000 0.459 118 L N 1.056 122.277 121.223 -0.004 0.000 2.042 118 L HA -0.131 4.208 4.340 -0.001 0.000 0.210 118 L C 2.797 179.647 176.870 -0.034 0.000 1.076 118 L CA 1.375 56.199 54.840 -0.026 0.000 0.749 118 L CB -0.479 41.584 42.059 0.007 0.000 0.893 118 L HN 0.269 nan 8.230 nan 0.000 0.432 119 R N 0.265 120.748 120.500 -0.029 0.000 2.075 119 R HA -0.151 4.188 4.340 -0.001 0.000 0.232 119 R C 2.346 178.603 176.300 -0.071 0.000 1.126 119 R CA 1.465 57.540 56.100 -0.041 0.000 0.963 119 R CB -0.117 30.164 30.300 -0.032 0.000 0.858 119 R HN 0.287 nan 8.270 nan 0.000 0.435 120 M N 0.336 119.890 119.600 -0.076 0.000 2.132 120 M HA -0.155 4.324 4.480 -0.001 0.000 0.263 120 M C 2.221 178.421 176.300 -0.166 0.000 1.065 120 M CA 1.488 56.720 55.300 -0.114 0.000 1.122 120 M CB -0.163 32.386 32.600 -0.084 0.000 1.365 120 M HN 0.170 nan 8.290 nan 0.000 0.411 121 L N -0.393 120.761 121.223 -0.116 0.000 2.046 121 L HA -0.225 4.114 4.340 -0.001 0.000 0.208 121 L C 2.671 179.479 176.870 -0.103 0.000 1.077 121 L CA 1.348 56.149 54.840 -0.066 0.000 0.747 121 L CB -0.655 41.372 42.059 -0.053 0.000 0.896 121 L HN 0.401 nan 8.230 nan 0.000 0.432 122 Q N -0.143 119.612 119.800 -0.075 0.000 2.124 122 Q HA -0.249 4.090 4.340 -0.001 0.000 0.202 122 Q C 1.958 177.881 176.000 -0.128 0.000 0.977 122 Q CA 1.452 57.220 55.803 -0.058 0.000 0.850 122 Q CB 0.071 28.789 28.738 -0.034 0.000 0.901 122 Q HN 0.575 nan 8.270 nan 0.000 0.429 123 Q N -0.177 119.511 119.800 -0.186 0.000 2.444 123 Q HA -0.007 4.333 4.340 -0.001 0.000 0.206 123 Q C -0.377 175.389 176.000 -0.391 0.000 0.948 123 Q CA 0.185 55.855 55.803 -0.223 0.000 0.946 123 Q CB 0.370 28.998 28.738 -0.183 0.000 1.027 123 Q HN 0.179 nan 8.270 nan 0.000 0.513 124 K N 0.111 120.108 120.400 -0.672 0.000 3.129 124 K HA -0.204 4.115 4.320 -0.001 0.000 0.273 124 K C -0.678 175.107 176.600 -1.359 0.000 1.123 124 K CA 0.584 56.012 56.287 -1.433 0.000 0.800 124 K CB -1.416 30.562 32.500 -0.870 0.000 1.238 124 K HN 0.253 nan 8.250 nan 0.000 0.492 125 R N 0.429 120.447 120.500 -0.803 0.000 2.825 125 R HA 0.111 4.451 4.340 -0.001 0.000 0.261 125 R C 0.741 176.883 176.300 -0.264 0.000 1.341 125 R CA -0.364 55.462 56.100 -0.457 0.000 1.353 125 R CB -0.161 29.991 30.300 -0.245 0.000 1.191 125 R HN 0.268 nan 8.270 nan 0.000 0.590 126 W N 0.968 122.268 121.300 -0.001 0.000 2.333 126 W HA -0.204 4.456 4.660 -0.000 0.000 0.316 126 W C 1.184 177.714 176.519 0.019 0.000 1.215 126 W CA 0.675 58.029 57.345 0.014 0.000 1.278 126 W CB -0.110 29.368 29.460 0.031 0.000 1.154 126 W HN 0.409 nan 8.180 nan 0.000 0.486 127 D N 0.163 120.694 120.400 0.218 0.000 2.117 127 D HA -0.158 4.481 4.640 -0.001 0.000 0.197 127 D C 1.786 178.133 176.300 0.078 0.000 0.987 127 D CA 1.691 55.769 54.000 0.130 0.000 0.829 127 D CB -0.368 40.485 40.800 0.089 0.000 0.961 127 D HN 0.177 nan 8.370 nan 0.000 0.460 128 E N 0.461 120.684 120.200 0.037 0.000 2.072 128 E HA -0.060 4.290 4.350 -0.001 0.000 0.191 128 E C 2.019 178.631 176.600 0.020 0.000 0.985 128 E CA 1.142 57.548 56.400 0.009 0.000 0.801 128 E CB -0.229 29.455 29.700 -0.026 0.000 0.750 128 E HN 0.249 nan 8.360 nan 0.000 0.452 129 A N 1.137 123.977 122.820 0.033 0.000 1.933 129 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 129 A C 2.370 179.999 177.584 0.075 0.000 1.175 129 A CA 1.683 53.740 52.037 0.034 0.000 0.628 129 A CB -0.791 18.223 19.000 0.023 0.000 0.814 129 A HN 0.287 nan 8.150 nan 0.000 0.444 130 A N -0.161 122.731 122.820 0.120 0.000 1.933 130 A HA 0.178 4.498 4.320 -0.001 0.000 0.218 130 A C 2.468 180.097 177.584 0.074 0.000 1.175 130 A CA 1.980 54.102 52.037 0.141 0.000 0.628 130 A CB -0.896 18.196 19.000 0.154 0.000 0.814 130 A HN 1.010 nan 8.150 nan 0.000 0.444 131 A N 0.033 122.877 122.820 0.040 0.000 1.930 131 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 131 A C 2.074 179.647 177.584 -0.017 0.000 1.175 131 A CA 1.623 53.654 52.037 -0.009 0.000 0.627 131 A CB -0.625 18.370 19.000 -0.008 0.000 0.815 131 A HN 0.639 nan 8.150 nan 0.000 0.443 132 N N 0.142 118.850 118.700 0.014 0.000 2.216 132 N HA -0.065 4.674 4.740 -0.001 0.000 0.183 132 N C 1.726 177.275 175.510 0.066 0.000 1.017 132 N CA 1.101 54.160 53.050 0.015 0.000 0.861 132 N CB -0.168 38.327 38.487 0.014 0.000 0.986 132 N HN 0.482 nan 8.380 nan 0.000 0.428 133 L N 0.892 122.204 121.223 0.149 0.000 2.131 133 L HA -0.099 4.240 4.340 -0.001 0.000 0.210 133 L C 2.455 179.511 176.870 0.310 0.000 1.092 133 L CA 1.089 56.139 54.840 0.352 0.000 0.759 133 L CB -0.345 41.987 42.059 0.456 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.524 122.296 122.820 0.000 0.000 2.119 134 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 134 A C 1.294 178.710 177.584 -0.280 0.000 1.153 134 A CA 0.772 52.545 52.037 -0.440 0.000 0.692 134 A CB -0.243 18.241 19.000 -0.861 0.000 0.799 134 A HN 0.270 nan 8.150 nan 0.000 0.458 135 K N 1.711 122.067 120.400 -0.073 0.000 2.518 135 K HA 0.257 4.576 4.320 -0.001 0.000 0.244 135 K C -0.674 175.936 176.600 0.016 0.000 1.232 135 K CA 0.148 56.418 56.287 -0.029 0.000 1.189 135 K CB -0.015 32.459 32.500 -0.043 0.000 1.737 135 K HN 0.490 nan 8.250 nan 0.000 0.333 136 S N -1.131 114.641 115.700 0.120 0.000 2.570 136 S HA 0.293 4.762 4.470 -0.001 0.000 0.270 136 S C 0.579 175.324 174.600 0.241 0.000 1.149 136 S CA -1.158 57.135 58.200 0.155 0.000 0.837 136 S CB 2.114 65.514 63.200 0.334 0.000 1.124 136 S HN 0.474 nan 8.310 nan 0.000 0.465 137 R N -0.084 120.539 120.500 0.205 0.000 2.091 137 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 137 R C 1.874 178.349 176.300 0.291 0.000 1.136 137 R CA 2.110 58.331 56.100 0.202 0.000 0.959 137 R CB -0.519 29.882 30.300 0.168 0.000 0.856 137 R HN 0.803 nan 8.270 nan 0.000 0.437 138 W N 0.700 122.127 121.300 0.212 0.000 2.302 138 W HA -0.337 4.323 4.660 0.000 0.000 0.320 138 W C 1.913 178.564 176.519 0.220 0.000 1.241 138 W CA 2.160 59.648 57.345 0.240 0.000 1.264 138 W CB -0.948 28.731 29.460 0.365 0.000 1.154 138 W HN 0.240 nan 8.180 nan 0.000 0.483 139 Y N 1.406 121.702 120.300 -0.006 0.000 2.200 139 Y HA -0.179 4.370 4.550 -0.001 0.000 0.290 139 Y C 2.202 178.009 175.900 -0.155 0.000 1.137 139 Y CA 2.671 60.596 58.100 -0.291 0.000 1.163 139 Y CB -0.997 37.405 38.460 -0.096 0.000 0.988 139 Y HN 0.022 nan 8.280 nan 0.000 0.518 140 N N -0.557 118.199 118.700 0.092 0.000 2.188 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.184 140 N C 1.659 177.121 175.510 -0.079 0.000 1.018 140 N CA 1.353 54.404 53.050 0.002 0.000 0.858 140 N CB -0.075 38.469 38.487 0.095 0.000 0.989 140 N HN 0.322 nan 8.380 nan 0.000 0.426 141 Q N -0.501 119.274 119.800 -0.041 0.000 2.137 141 Q HA 0.051 4.391 4.340 -0.001 0.000 0.198 141 Q C 0.536 176.478 176.000 -0.097 0.000 0.960 141 Q CA 1.107 56.888 55.803 -0.037 0.000 0.847 141 Q CB -0.078 28.682 28.738 0.037 0.000 0.915 141 Q HN 0.447 nan 8.270 nan 0.000 0.448 142 T N -2.095 112.351 114.554 -0.179 0.000 3.504 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.286 142 T C -2.283 172.188 174.700 -0.382 0.000 1.530 142 T CA -1.528 60.448 62.100 -0.206 0.000 1.652 142 T CB 1.244 70.051 68.868 -0.102 0.000 0.895 142 T HN -0.084 nan 8.240 nan 0.000 0.674 143 P HA -0.124 nan 4.420 nan 0.000 0.216 143 P C 1.094 178.111 177.300 -0.473 0.000 1.150 143 P CA 1.185 63.873 63.100 -0.687 0.000 0.837 143 P CB 0.075 31.379 31.700 -0.659 0.000 0.786 144 N N -0.478 118.051 118.700 -0.285 0.000 2.142 144 N HA -0.119 4.620 4.740 -0.001 0.000 0.186 144 N C 2.147 177.553 175.510 -0.172 0.000 1.023 144 N CA 0.545 53.477 53.050 -0.195 0.000 0.852 144 N CB -0.336 38.069 38.487 -0.137 0.000 0.998 144 N HN 0.091 nan 8.380 nan 0.000 0.424 145 R N 1.236 121.643 120.500 -0.155 0.000 2.066 145 R HA -0.025 4.314 4.340 -0.001 0.000 0.232 145 R C 2.188 178.427 176.300 -0.103 0.000 1.131 145 R CA 1.313 57.371 56.100 -0.069 0.000 0.955 145 R CB -0.263 30.053 30.300 0.027 0.000 0.851 145 R HN 0.160 nan 8.270 nan 0.000 0.432 146 A N 1.517 124.103 122.820 -0.389 0.000 1.917 146 A HA -0.213 4.106 4.320 -0.001 0.000 0.219 146 A C 2.067 179.536 177.584 -0.191 0.000 1.182 146 A CA 1.838 53.444 52.037 -0.718 0.000 0.633 146 A CB -0.444 17.738 19.000 -1.362 0.000 0.819 146 A HN 0.389 nan 8.150 nan 0.000 0.448 147 K N -0.830 119.495 120.400 -0.124 0.000 2.063 147 K HA -0.139 4.180 4.320 -0.001 0.000 0.208 147 K C 2.375 178.983 176.600 0.014 0.000 1.048 147 K CA 1.492 57.792 56.287 0.022 0.000 0.928 147 K CB -0.187 32.300 32.500 -0.021 0.000 0.713 147 K HN 0.414 nan 8.250 nan 0.000 0.442 148 R N 0.312 120.780 120.500 -0.055 0.000 2.073 148 R HA -0.102 4.237 4.340 -0.001 0.000 0.234 148 R C 2.320 178.668 176.300 0.080 0.000 1.134 148 R CA 1.341 57.372 56.100 -0.115 0.000 0.952 148 R CB -0.462 29.616 30.300 -0.370 0.000 0.850 148 R HN 0.023 nan 8.270 nan 0.000 0.433 149 V N 1.469 121.500 119.914 0.196 0.000 2.343 149 V HA -0.239 3.880 4.120 -0.001 0.000 0.247 149 V C 2.293 178.530 176.094 0.238 0.000 1.051 149 V CA 1.694 64.148 62.300 0.256 0.000 1.036 149 V CB -0.390 31.713 31.823 0.466 0.000 0.654 149 V HN 0.278 nan 8.190 nan 0.000 0.451 150 I N -0.081 120.702 120.570 0.355 0.000 2.226 150 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 150 I C 2.539 178.804 176.117 0.246 0.000 1.100 150 I CA 1.882 63.420 61.300 0.396 0.000 1.374 150 I CB -0.564 37.635 38.000 0.332 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.086 114.550 114.554 0.137 0.000 2.788 151 T HA -0.156 4.194 4.350 -0.001 0.000 0.268 151 T C 1.877 176.586 174.700 0.014 0.000 1.044 151 T CA 1.931 64.072 62.100 0.068 0.000 1.139 151 T CB -0.277 68.611 68.868 0.032 0.000 0.867 151 T HN 0.389 nan 8.240 nan 0.000 0.454 152 T N 1.411 115.955 114.554 -0.016 0.000 2.746 152 T HA -0.015 4.334 4.350 -0.001 0.000 0.267 152 T C 1.589 176.147 174.700 -0.236 0.000 1.039 152 T CA 1.109 63.103 62.100 -0.176 0.000 1.142 152 T CB -0.513 68.224 68.868 -0.218 0.000 0.866 152 T HN 0.396 nan 8.240 nan 0.000 0.444 153 F N 0.817 120.712 119.950 -0.091 0.000 2.206 153 F HA 0.058 4.585 4.527 -0.001 0.000 0.298 153 F C 2.818 178.494 175.800 -0.207 0.000 1.090 153 F CA 0.626 58.543 58.000 -0.138 0.000 1.323 153 F CB -0.085 38.944 39.000 0.047 0.000 1.028 153 F HN -0.063 nan 8.300 nan 0.000 0.492 154 R N 0.133 120.711 120.500 0.130 0.000 2.073 154 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 154 R C 2.204 178.442 176.300 -0.104 0.000 1.134 154 R CA 2.098 58.248 56.100 0.084 0.000 0.952 154 R CB -0.439 29.930 30.300 0.115 0.000 0.850 154 R HN 0.364 nan 8.270 nan 0.000 0.433 155 T N -4.752 109.710 114.554 -0.154 0.000 3.023 155 T HA 0.177 4.526 4.350 -0.001 0.000 0.249 155 T C 1.284 175.803 174.700 -0.301 0.000 1.050 155 T CA 0.624 62.613 62.100 -0.185 0.000 1.088 155 T CB 0.690 69.496 68.868 -0.103 0.000 0.946 155 T HN 0.384 nan 8.240 nan 0.000 0.480 156 G N 1.753 110.320 108.800 -0.390 0.000 2.153 156 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.252 156 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.252 156 G C 0.249 174.916 174.900 -0.387 0.000 0.994 156 G CA 0.849 45.682 45.100 -0.445 0.000 0.698 156 G HN 1.255 nan 8.290 nan 0.000 0.521 157 T N -4.589 109.766 114.554 -0.332 0.000 2.883 157 T HA 0.597 4.947 4.350 -0.001 0.000 0.284 157 T C 0.297 174.816 174.700 -0.302 0.000 1.041 157 T CA -0.517 61.416 62.100 -0.277 0.000 1.007 157 T CB 1.373 70.186 68.868 -0.092 0.000 1.220 157 T HN 0.313 nan 8.240 nan 0.000 0.552 158 W N 0.361 121.665 121.300 0.007 0.000 3.305 158 W HA 0.276 4.935 4.660 -0.001 0.000 0.392 158 W C 0.800 177.379 176.519 0.100 0.000 1.121 158 W CA -0.581 56.803 57.345 0.066 0.000 1.909 158 W CB 0.085 29.566 29.460 0.034 0.000 1.065 158 W HN 0.732 nan 8.180 nan 0.000 0.714 159 D N 0.862 121.388 120.400 0.211 0.000 2.158 159 D HA -0.225 4.414 4.640 -0.001 0.000 0.197 159 D C 2.241 178.611 176.300 0.116 0.000 0.995 159 D CA 1.776 55.860 54.000 0.139 0.000 0.846 159 D CB -0.527 40.311 40.800 0.064 0.000 0.941 159 D HN 0.195 nan 8.370 nan 0.000 0.456 160 A N -0.594 122.285 122.820 0.099 0.000 2.070 160 A HA -0.158 4.162 4.320 -0.001 0.000 0.220 160 A C 1.376 178.829 177.584 -0.219 0.000 1.159 160 A CA 0.954 52.947 52.037 -0.074 0.000 0.656 160 A CB -0.576 18.340 19.000 -0.141 0.000 0.800 160 A HN 0.312 nan 8.150 nan 0.000 0.453 161 Y N -1.253 119.119 120.300 0.120 0.000 2.467 161 Y HA 0.210 4.759 4.550 -0.002 0.000 0.250 161 Y C 1.832 177.764 175.900 0.054 0.000 1.155 161 Y CA 0.244 58.401 58.100 0.095 0.000 1.249 161 Y CB 0.404 38.948 38.460 0.140 0.000 1.146 161 Y HN 0.160 nan 8.280 nan 0.000 0.524 162 K N -0.108 120.392 120.400 0.168 0.000 2.459 162 K HA -0.019 4.300 4.320 -0.001 0.000 0.193 162 K C 1.119 177.751 176.600 0.053 0.000 1.030 162 K CA 0.350 56.699 56.287 0.102 0.000 1.026 162 K CB 0.101 32.664 32.500 0.104 0.000 0.809 162 K HN 0.211 nan 8.250 nan 0.000 0.504 163 N N 0.283 119.006 118.700 0.039 0.000 2.109 163 N HA -0.065 4.674 4.740 -0.001 0.000 0.188 163 N C 0.273 175.789 175.510 0.010 0.000 1.034 163 N CA 0.843 53.900 53.050 0.011 0.000 0.846 163 N CB 0.007 38.485 38.487 -0.015 0.000 1.010 163 N HN -0.064 nan 8.380 nan 0.000 0.425 164 L N 0.000 121.233 121.223 0.017 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.852 54.840 0.020 0.000 0.813 164 L CB 0.000 42.077 42.059 0.030 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502