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 184l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.798 176.300 -0.837 0.000 1.140 1 M CA 0.000 54.766 55.300 -0.891 0.000 0.988 1 M CB 0.000 31.605 32.600 -1.659 0.000 1.302 2 N N 1.800 120.083 118.700 -0.694 0.000 2.934 2 N HA 0.474 5.213 4.740 -0.001 0.000 0.253 2 N C -0.117 175.251 175.510 -0.237 0.000 1.466 2 N CA -0.680 52.188 53.050 -0.304 0.000 0.858 2 N CB 0.332 38.793 38.487 -0.043 0.000 1.459 2 N HN 0.616 nan 8.380 nan 0.000 0.532 3 I N -0.264 120.263 120.570 -0.071 0.000 2.194 3 I HA -0.079 4.090 4.170 -0.001 0.000 0.246 3 I C 1.147 177.104 176.117 -0.267 0.000 1.093 3 I CA 1.548 62.738 61.300 -0.183 0.000 1.355 3 I CB -0.489 37.347 38.000 -0.273 0.000 1.046 3 I HN 0.607 nan 8.210 nan 0.000 0.413 4 F N 0.924 120.804 119.950 -0.116 0.000 2.102 4 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 4 F C 2.512 178.368 175.800 0.093 0.000 1.105 4 F CA 1.862 59.847 58.000 -0.024 0.000 1.239 4 F CB -0.808 38.148 39.000 -0.072 0.000 0.991 4 F HN 0.117 nan 8.300 nan 0.000 0.474 5 E N -0.137 120.140 120.200 0.129 0.000 2.072 5 E HA -0.251 4.098 4.350 -0.001 0.000 0.191 5 E C 2.212 178.766 176.600 -0.076 0.000 0.985 5 E CA 1.284 57.686 56.400 0.004 0.000 0.801 5 E CB -0.300 29.322 29.700 -0.129 0.000 0.750 5 E HN 0.416 nan 8.360 nan 0.000 0.452 6 M N 0.742 120.216 119.600 -0.211 0.000 2.065 6 M HA -0.200 4.280 4.480 -0.001 0.000 0.259 6 M C 2.124 178.355 176.300 -0.115 0.000 1.069 6 M CA 1.573 56.677 55.300 -0.327 0.000 1.110 6 M CB -0.020 32.334 32.600 -0.409 0.000 1.328 6 M HN 0.129 nan 8.290 nan 0.000 0.405 7 L N -0.300 120.878 121.223 -0.075 0.000 2.141 7 L HA -0.188 4.152 4.340 -0.001 0.000 0.209 7 L C 2.607 179.439 176.870 -0.063 0.000 1.094 7 L CA 1.064 55.858 54.840 -0.076 0.000 0.763 7 L CB -0.554 41.389 42.059 -0.193 0.000 0.908 7 L HN 0.344 nan 8.230 nan 0.000 0.437 8 R N 0.733 121.224 120.500 -0.015 0.000 2.120 8 R HA -0.139 4.200 4.340 -0.001 0.000 0.234 8 R C 2.006 178.280 176.300 -0.042 0.000 1.123 8 R CA 1.511 57.542 56.100 -0.114 0.000 0.975 8 R CB -0.395 29.881 30.300 -0.039 0.000 0.866 8 R HN 0.281 nan 8.270 nan 0.000 0.446 9 I N 0.319 120.905 120.570 0.027 0.000 2.233 9 I HA -0.216 3.953 4.170 -0.001 0.000 0.243 9 I C 1.410 177.580 176.117 0.088 0.000 1.093 9 I CA 1.417 62.763 61.300 0.077 0.000 1.380 9 I CB -0.236 37.873 38.000 0.182 0.000 1.067 9 I HN 0.186 nan 8.210 nan 0.000 0.413 10 D N 0.377 120.853 120.400 0.126 0.000 2.183 10 D HA -0.126 4.514 4.640 -0.001 0.000 0.203 10 D C 2.055 178.409 176.300 0.091 0.000 0.969 10 D CA 1.048 55.127 54.000 0.132 0.000 0.842 10 D CB -0.018 40.894 40.800 0.187 0.000 0.957 10 D HN 0.322 nan 8.370 nan 0.000 0.484 11 E N -0.046 120.187 120.200 0.054 0.000 2.307 11 E HA 0.224 4.573 4.350 -0.001 0.000 0.195 11 E C 1.351 177.965 176.600 0.022 0.000 0.975 11 E CA 0.468 56.913 56.400 0.075 0.000 0.878 11 E CB 0.667 30.415 29.700 0.080 0.000 0.845 11 E HN 0.186 nan 8.360 nan 0.000 0.488 12 G N 1.542 110.322 108.800 -0.032 0.000 2.782 12 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.228 12 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.228 12 G C -0.994 173.855 174.900 -0.086 0.000 1.372 12 G CA -0.149 44.913 45.100 -0.064 0.000 0.862 12 G HN 0.184 nan 8.290 nan 0.000 0.547 13 L N -0.181 120.987 121.223 -0.093 0.000 2.476 13 L HA 0.866 5.206 4.340 -0.001 0.000 0.269 13 L C -0.193 176.630 176.870 -0.078 0.000 0.965 13 L CA -0.669 54.129 54.840 -0.071 0.000 0.845 13 L CB 1.712 43.730 42.059 -0.068 0.000 1.259 13 L HN 0.814 nan 8.230 nan 0.000 0.403 14 R N 5.505 125.983 120.500 -0.037 0.000 2.575 14 R HA 0.497 4.836 4.340 -0.001 0.000 0.293 14 R C -0.066 176.286 176.300 0.086 0.000 0.983 14 R CA -0.711 55.362 56.100 -0.045 0.000 0.887 14 R CB 1.941 32.073 30.300 -0.281 0.000 1.184 14 R HN 0.719 nan 8.270 nan 0.000 0.445 15 L N 1.453 122.711 121.223 0.059 0.000 2.592 15 L HA 0.165 4.504 4.340 -0.001 0.000 0.227 15 L C 0.409 177.331 176.870 0.088 0.000 1.127 15 L CA 0.349 55.231 54.840 0.069 0.000 0.884 15 L CB -0.165 41.916 42.059 0.037 0.000 1.065 15 L HN 0.369 nan 8.230 nan 0.000 0.457 16 K N 0.757 121.229 120.400 0.121 0.000 2.375 16 K HA 0.433 4.752 4.320 -0.001 0.000 0.249 16 K C -0.338 176.391 176.600 0.215 0.000 0.942 16 K CA -0.564 55.798 56.287 0.125 0.000 0.806 16 K CB 1.432 33.986 32.500 0.089 0.000 1.227 16 K HN -0.096 nan 8.250 nan 0.000 0.430 17 I N 4.968 125.627 120.570 0.149 0.000 2.919 17 I HA -0.052 4.118 4.170 -0.001 0.000 0.303 17 I C -0.188 176.092 176.117 0.272 0.000 1.221 17 I CA 0.698 62.087 61.300 0.148 0.000 1.444 17 I CB -0.309 37.705 38.000 0.023 0.000 1.331 17 I HN 0.701 nan 8.210 nan 0.000 0.572 18 Y N 4.355 124.759 120.300 0.174 0.000 2.677 18 Y HA 0.653 5.202 4.550 -0.001 0.000 0.334 18 Y C -1.193 174.820 175.900 0.188 0.000 1.154 18 Y CA -1.618 56.580 58.100 0.164 0.000 1.070 18 Y CB 0.967 39.484 38.460 0.096 0.000 1.294 18 Y HN 0.251 nan 8.280 nan 0.000 0.475 19 K N 2.200 122.713 120.400 0.189 0.000 2.185 19 K HA 0.221 4.540 4.320 -0.001 0.000 0.269 19 K C -0.856 175.798 176.600 0.089 0.000 0.987 19 K CA -0.841 55.437 56.287 -0.016 0.000 0.865 19 K CB 1.224 33.670 32.500 -0.089 0.000 1.090 19 K HN 0.842 nan 8.250 nan 0.000 0.450 20 D N 0.727 121.111 120.400 -0.026 0.000 2.376 20 D HA -0.075 4.564 4.640 -0.001 0.000 0.268 20 D C 1.139 177.459 176.300 0.034 0.000 1.252 20 D CA -0.103 53.950 54.000 0.088 0.000 1.041 20 D CB -0.030 40.816 40.800 0.078 0.000 1.109 20 D HN 0.561 nan 8.370 nan 0.000 0.552 21 T N -2.993 111.592 114.554 0.052 0.000 2.929 21 T HA -0.119 4.230 4.350 -0.001 0.000 0.271 21 T C 1.015 175.674 174.700 -0.070 0.000 1.085 21 T CA 0.899 63.004 62.100 0.009 0.000 1.125 21 T CB -0.224 68.667 68.868 0.039 0.000 0.874 21 T HN 0.420 nan 8.240 nan 0.000 0.494 22 E N 0.851 120.963 120.200 -0.147 0.000 2.474 22 E HA 0.271 4.620 4.350 -0.001 0.000 0.195 22 E C 1.564 177.816 176.600 -0.580 0.000 1.039 22 E CA 0.513 56.708 56.400 -0.343 0.000 0.881 22 E CB 0.241 29.692 29.700 -0.414 0.000 0.970 22 E HN 0.723 nan 8.360 nan 0.000 0.486 23 G N 1.233 109.789 108.800 -0.407 0.000 2.141 23 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.231 23 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.231 23 G C -0.359 174.275 174.900 -0.444 0.000 0.984 23 G CA -0.202 44.662 45.100 -0.393 0.000 0.660 23 G HN 0.127 nan 8.290 nan 0.000 0.525 24 Y N -0.088 120.097 120.300 -0.191 0.000 2.323 24 Y HA 0.624 5.173 4.550 -0.001 0.000 0.331 24 Y C 0.708 176.456 175.900 -0.253 0.000 1.092 24 Y CA -2.115 55.846 58.100 -0.232 0.000 1.150 24 Y CB 0.476 38.860 38.460 -0.128 0.000 1.200 24 Y HN 0.162 nan 8.280 nan 0.000 0.472 25 Y N 1.703 122.047 120.300 0.073 0.000 2.650 25 Y HA 0.206 4.755 4.550 -0.001 0.000 0.331 25 Y C 0.743 176.554 175.900 -0.147 0.000 1.165 25 Y CA 0.270 58.335 58.100 -0.058 0.000 1.473 25 Y CB -0.060 38.386 38.460 -0.023 0.000 1.224 25 Y HN 0.508 nan 8.280 nan 0.000 0.533 26 T N 4.492 118.936 114.554 -0.183 0.000 2.865 26 T HA 0.739 5.088 4.350 -0.001 0.000 0.294 26 T C -1.202 173.270 174.700 -0.381 0.000 1.119 26 T CA -0.716 61.177 62.100 -0.345 0.000 1.007 26 T CB 2.117 70.605 68.868 -0.633 0.000 1.225 26 T HN 0.500 nan 8.240 nan 0.000 0.515 27 I N -0.563 119.969 120.570 -0.063 0.000 3.093 27 I HA 0.584 4.754 4.170 -0.001 0.000 0.308 27 I C 0.502 176.804 176.117 0.309 0.000 1.303 27 I CA 0.367 61.780 61.300 0.187 0.000 0.975 27 I CB 1.644 39.735 38.000 0.152 0.000 1.286 27 I HN 0.917 nan 8.210 nan 0.000 0.459 28 G N 4.218 113.195 108.800 0.296 0.000 2.531 28 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.274 28 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.274 28 G C -0.136 174.869 174.900 0.175 0.000 1.159 28 G CA 0.279 45.494 45.100 0.191 0.000 0.969 28 G HN 0.765 nan 8.290 nan 0.000 0.554 29 I N 2.637 123.269 120.570 0.102 0.000 2.325 29 I HA 0.474 4.643 4.170 -0.001 0.000 0.285 29 I C 1.414 177.660 176.117 0.214 0.000 1.128 29 I CA 0.733 62.014 61.300 -0.032 0.000 1.261 29 I CB 0.166 37.825 38.000 -0.569 0.000 1.529 29 I HN 1.826 nan 8.210 nan 0.000 0.557 30 G N 2.741 111.729 108.800 0.315 0.000 2.198 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 30 G C 0.147 175.199 174.900 0.252 0.000 1.025 30 G CA 0.037 45.353 45.100 0.361 0.000 0.769 30 G HN 0.748 nan 8.290 nan 0.000 0.507 31 H N -0.304 118.853 119.070 0.145 0.000 2.846 31 H HA 0.528 5.083 4.556 -0.001 0.000 0.278 31 H C 0.641 175.964 175.328 -0.009 0.000 1.117 31 H CA -0.827 55.253 56.048 0.054 0.000 1.406 31 H CB 0.469 30.285 29.762 0.090 0.000 1.445 31 H HN 0.353 nan 8.280 nan 0.000 0.469 32 L N 5.704 126.650 121.223 -0.462 0.000 2.455 32 L HA 0.072 4.411 4.340 -0.001 0.000 0.272 32 L C -0.172 176.483 176.870 -0.359 0.000 1.174 32 L CA 0.497 55.145 54.840 -0.320 0.000 0.869 32 L CB 0.249 42.148 42.059 -0.268 0.000 1.130 32 L HN 0.885 nan 8.230 nan 0.000 0.474 33 L N 3.033 124.178 121.223 -0.130 0.000 2.286 33 L HA 0.265 4.604 4.340 -0.001 0.000 0.203 33 L C 0.716 177.560 176.870 -0.045 0.000 1.068 33 L CA 0.694 55.512 54.840 -0.037 0.000 0.811 33 L CB 0.067 42.160 42.059 0.057 0.000 0.989 33 L HN 0.806 nan 8.230 nan 0.000 0.467 34 T N -1.724 112.809 114.554 -0.035 0.000 2.907 34 T HA 0.178 4.527 4.350 -0.001 0.000 0.344 34 T C -0.562 174.067 174.700 -0.117 0.000 1.675 34 T CA -0.645 61.419 62.100 -0.060 0.000 1.076 34 T CB 1.343 70.220 68.868 0.015 0.000 1.483 34 T HN 0.009 nan 8.240 nan 0.000 0.487 35 K N 1.202 121.448 120.400 -0.258 0.000 2.404 35 K HA 0.202 4.521 4.320 -0.001 0.000 0.194 35 K C 0.906 177.465 176.600 -0.068 0.000 1.023 35 K CA -0.083 55.932 56.287 -0.454 0.000 1.094 35 K CB 0.399 32.488 32.500 -0.684 0.000 0.841 35 K HN 0.493 nan 8.250 nan 0.000 0.523 36 S N 1.912 117.617 115.700 0.008 0.000 2.565 36 S HA 0.162 4.632 4.470 -0.001 0.000 0.276 36 S C -1.753 172.946 174.600 0.165 0.000 1.326 36 S CA -1.345 56.900 58.200 0.075 0.000 1.045 36 S CB 0.889 64.122 63.200 0.055 0.000 0.918 36 S HN -0.085 nan 8.310 nan 0.000 0.505 37 P HA 0.095 nan 4.420 nan 0.000 0.242 37 P C 0.177 177.653 177.300 0.293 0.000 1.197 37 P CA 0.210 63.406 63.100 0.160 0.000 0.765 37 P CB -0.060 31.694 31.700 0.090 0.000 0.936 38 S N 0.365 116.210 115.700 0.242 0.000 2.489 38 S HA 0.207 4.676 4.470 -0.001 0.000 0.277 38 S C 1.004 175.658 174.600 0.090 0.000 1.230 38 S CA -0.699 57.601 58.200 0.167 0.000 1.053 38 S CB 0.204 63.447 63.200 0.071 0.000 0.955 38 S HN -0.107 nan 8.310 nan 0.000 0.488 39 L N 5.965 127.153 121.223 -0.057 0.000 2.275 39 L HA 0.073 4.412 4.340 -0.001 0.000 0.215 39 L C 1.742 178.453 176.870 -0.265 0.000 1.119 39 L CA 1.666 56.234 54.840 -0.454 0.000 0.790 39 L CB -0.505 41.336 42.059 -0.364 0.000 0.919 39 L HN 0.669 nan 8.230 nan 0.000 0.443 40 N N 0.032 118.663 118.700 -0.115 0.000 2.250 40 N HA -0.056 4.683 4.740 -0.001 0.000 0.181 40 N C 1.824 177.296 175.510 -0.064 0.000 1.017 40 N CA 1.241 54.244 53.050 -0.078 0.000 0.866 40 N CB -0.156 38.308 38.487 -0.038 0.000 0.985 40 N HN 0.491 nan 8.380 nan 0.000 0.429 41 A N 1.335 124.130 122.820 -0.041 0.000 1.933 41 A HA 0.020 4.339 4.320 -0.001 0.000 0.218 41 A C 2.388 179.952 177.584 -0.033 0.000 1.175 41 A CA 1.763 53.790 52.037 -0.018 0.000 0.628 41 A CB -0.588 18.422 19.000 0.017 0.000 0.814 41 A HN 0.314 nan 8.150 nan 0.000 0.444 42 A N -0.281 122.489 122.820 -0.084 0.000 1.898 42 A HA -0.120 4.200 4.320 -0.001 0.000 0.216 42 A C 2.095 179.621 177.584 -0.096 0.000 1.181 42 A CA 1.822 53.797 52.037 -0.103 0.000 0.620 42 A CB -0.388 18.424 19.000 -0.313 0.000 0.819 42 A HN 0.499 nan 8.150 nan 0.000 0.442 43 K N -0.212 120.113 120.400 -0.124 0.000 2.148 43 K HA -0.094 4.226 4.320 -0.001 0.000 0.204 43 K C 2.419 178.995 176.600 -0.041 0.000 1.050 43 K CA 1.270 57.510 56.287 -0.079 0.000 0.942 43 K CB -0.135 32.318 32.500 -0.079 0.000 0.724 43 K HN 0.504 nan 8.250 nan 0.000 0.446 44 S N 0.887 116.565 115.700 -0.036 0.000 2.355 44 S HA -0.145 4.324 4.470 -0.001 0.000 0.222 44 S C 1.803 176.399 174.600 -0.007 0.000 1.031 44 S CA 1.076 59.266 58.200 -0.018 0.000 0.993 44 S CB -0.105 63.086 63.200 -0.016 0.000 0.859 44 S HN 0.175 nan 8.310 nan 0.000 0.453 45 E N 0.913 121.111 120.200 -0.003 0.000 2.110 45 E HA -0.104 4.245 4.350 -0.001 0.000 0.193 45 E C 2.064 178.682 176.600 0.029 0.000 0.988 45 E CA 0.890 57.299 56.400 0.016 0.000 0.804 45 E CB -0.633 29.081 29.700 0.022 0.000 0.745 45 E HN 0.495 nan 8.360 nan 0.000 0.458 46 L N 1.871 123.106 121.223 0.020 0.000 2.017 46 L HA -0.169 4.170 4.340 -0.001 0.000 0.208 46 L C 1.524 178.398 176.870 0.007 0.000 1.073 46 L CA 1.919 56.772 54.840 0.022 0.000 0.745 46 L CB -0.537 41.529 42.059 0.011 0.000 0.894 46 L HN -0.084 nan 8.230 nan 0.000 0.432 47 D N -0.388 120.012 120.400 -0.000 0.000 2.144 47 D HA -0.228 4.411 4.640 -0.001 0.000 0.199 47 D C 2.128 178.427 176.300 -0.001 0.000 0.984 47 D CA 1.389 55.388 54.000 -0.003 0.000 0.834 47 D CB -0.051 40.745 40.800 -0.006 0.000 0.955 47 D HN 0.424 nan 8.370 nan 0.000 0.465 48 K N 0.647 121.049 120.400 0.003 0.000 2.097 48 K HA -0.038 4.281 4.320 -0.001 0.000 0.205 48 K C 1.925 178.528 176.600 0.006 0.000 1.050 48 K CA 1.187 57.477 56.287 0.005 0.000 0.938 48 K CB 0.032 32.537 32.500 0.009 0.000 0.718 48 K HN 0.016 nan 8.250 nan 0.000 0.442 49 A N 0.920 123.745 122.820 0.009 0.000 1.929 49 A HA -0.041 4.278 4.320 -0.001 0.000 0.216 49 A C 1.911 179.480 177.584 -0.026 0.000 1.176 49 A CA 0.964 52.998 52.037 -0.005 0.000 0.628 49 A CB -0.255 18.739 19.000 -0.010 0.000 0.816 49 A HN 0.283 nan 8.150 nan 0.000 0.444 50 I N -1.247 119.310 120.570 -0.022 0.000 2.584 50 I HA 0.096 4.265 4.170 -0.001 0.000 0.255 50 I C 1.800 177.911 176.117 -0.010 0.000 1.145 50 I CA 1.349 62.637 61.300 -0.020 0.000 1.462 50 I CB -1.625 36.366 38.000 -0.015 0.000 1.102 50 I HN 0.517 nan 8.210 nan 0.000 0.433 51 G N 2.774 111.570 108.800 -0.007 0.000 2.149 51 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.235 51 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.235 51 G C 0.342 175.240 174.900 -0.003 0.000 1.018 51 G CA 0.441 45.538 45.100 -0.004 0.000 0.728 51 G HN 0.631 nan 8.290 nan 0.000 0.508 52 R N -2.055 118.443 120.500 -0.004 0.000 2.728 52 R HA 0.463 4.802 4.340 -0.001 0.000 0.274 52 R C -1.144 175.154 176.300 -0.004 0.000 1.030 52 R CA -0.919 55.179 56.100 -0.003 0.000 0.876 52 R CB 0.163 30.462 30.300 -0.002 0.000 1.259 52 R HN 0.022 nan 8.270 nan 0.000 0.468 53 N N 0.707 119.405 118.700 -0.003 0.000 2.421 53 N HA 0.038 4.777 4.740 -0.001 0.000 0.260 53 N C 0.685 176.193 175.510 -0.004 0.000 1.173 53 N CA 0.312 53.359 53.050 -0.004 0.000 0.960 53 N CB 1.180 39.665 38.487 -0.004 0.000 1.273 53 N HN 0.657 nan 8.380 nan 0.000 0.497 54 T N 0.041 114.593 114.554 -0.004 0.000 3.054 54 T HA 0.011 4.360 4.350 -0.001 0.000 0.259 54 T C 0.942 175.641 174.700 -0.002 0.000 1.092 54 T CA 0.110 62.209 62.100 -0.002 0.000 1.121 54 T CB -0.124 68.744 68.868 0.000 0.000 0.912 54 T HN 0.524 nan 8.240 nan 0.000 0.489 55 N N 0.960 119.656 118.700 -0.007 0.000 2.747 55 N HA -0.165 4.575 4.740 -0.001 0.000 0.249 55 N C 0.959 176.463 175.510 -0.009 0.000 1.107 55 N CA 1.460 54.504 53.050 -0.010 0.000 0.707 55 N CB -1.608 36.876 38.487 -0.005 0.000 1.054 55 N HN 1.171 nan 8.380 nan 0.000 0.555 56 G N -2.999 105.794 108.800 -0.011 0.000 2.179 56 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.260 56 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.260 56 G C -0.061 174.849 174.900 0.017 0.000 0.977 56 G CA 0.447 45.543 45.100 -0.007 0.000 0.641 56 G HN 0.936 nan 8.290 nan 0.000 0.533 57 V N 1.793 121.717 119.914 0.017 0.000 2.656 57 V HA 0.810 4.929 4.120 -0.001 0.000 0.307 57 V C 0.457 176.565 176.094 0.023 0.000 1.051 57 V CA -0.385 61.931 62.300 0.027 0.000 0.893 57 V CB 1.919 33.755 31.823 0.021 0.000 0.999 57 V HN 0.745 nan 8.190 nan 0.000 0.426 58 I N 0.710 121.298 120.570 0.030 0.000 3.145 58 I HA 0.878 5.048 4.170 -0.001 0.000 0.313 58 I C 0.171 176.301 176.117 0.023 0.000 1.122 58 I CA -0.651 60.663 61.300 0.023 0.000 0.987 58 I CB 2.552 40.567 38.000 0.025 0.000 1.236 58 I HN 0.651 nan 8.210 nan 0.000 0.453 59 T N -0.970 113.594 114.554 0.017 0.000 2.881 59 T HA 0.313 4.662 4.350 -0.001 0.000 0.278 59 T C 0.770 175.482 174.700 0.020 0.000 0.982 59 T CA -0.435 61.674 62.100 0.016 0.000 0.989 59 T CB 1.804 70.678 68.868 0.011 0.000 1.058 59 T HN 0.896 nan 8.240 nan 0.000 0.529 60 K N 0.282 120.692 120.400 0.017 0.000 2.074 60 K HA -0.184 4.135 4.320 -0.001 0.000 0.209 60 K C 1.558 178.174 176.600 0.026 0.000 1.048 60 K CA 2.019 58.318 56.287 0.019 0.000 0.926 60 K CB -0.392 32.115 32.500 0.011 0.000 0.713 60 K HN 0.615 nan 8.250 nan 0.000 0.444 61 D N 0.503 120.915 120.400 0.020 0.000 2.117 61 D HA -0.146 4.493 4.640 -0.001 0.000 0.197 61 D C 1.725 178.043 176.300 0.029 0.000 0.987 61 D CA 1.262 55.275 54.000 0.022 0.000 0.829 61 D CB -0.091 40.717 40.800 0.012 0.000 0.961 61 D HN 0.415 nan 8.370 nan 0.000 0.460 62 E N 0.646 120.859 120.200 0.023 0.000 2.072 62 E HA -0.099 4.251 4.350 -0.001 0.000 0.191 62 E C 2.132 178.750 176.600 0.030 0.000 0.985 62 E CA 0.892 57.303 56.400 0.018 0.000 0.801 62 E CB -0.042 29.663 29.700 0.009 0.000 0.750 62 E HN 0.178 nan 8.360 nan 0.000 0.452 63 A N 1.543 124.388 122.820 0.043 0.000 1.908 63 A HA -0.268 4.051 4.320 -0.001 0.000 0.218 63 A C 1.929 179.588 177.584 0.125 0.000 1.181 63 A CA 1.659 53.735 52.037 0.066 0.000 0.627 63 A CB -0.465 18.568 19.000 0.056 0.000 0.818 63 A HN 0.173 nan 8.150 nan 0.000 0.445 64 E N -0.754 119.521 120.200 0.126 0.000 2.150 64 E HA -0.181 4.168 4.350 -0.001 0.000 0.193 64 E C 2.058 178.777 176.600 0.199 0.000 0.985 64 E CA 1.267 57.791 56.400 0.206 0.000 0.814 64 E CB -0.076 29.704 29.700 0.134 0.000 0.752 64 E HN 0.687 nan 8.360 nan 0.000 0.466 65 K N 0.986 121.453 120.400 0.112 0.000 2.057 65 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 65 K C 2.071 178.730 176.600 0.100 0.000 1.050 65 K CA 0.749 57.084 56.287 0.081 0.000 0.935 65 K CB 0.008 32.529 32.500 0.036 0.000 0.715 65 K HN 0.053 nan 8.250 nan 0.000 0.439 66 L N 0.327 121.596 121.223 0.076 0.000 2.042 66 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 66 L C 2.455 179.473 176.870 0.248 0.000 1.076 66 L CA 1.145 56.006 54.840 0.034 0.000 0.749 66 L CB -0.556 41.404 42.059 -0.165 0.000 0.893 66 L HN 0.235 nan 8.230 nan 0.000 0.432 67 F N 1.371 121.414 119.950 0.154 0.000 2.102 67 F HA -0.215 4.311 4.527 -0.001 0.000 0.298 67 F C 2.479 178.469 175.800 0.316 0.000 1.105 67 F CA 1.478 59.644 58.000 0.276 0.000 1.239 67 F CB -0.588 38.562 39.000 0.250 0.000 0.991 67 F HN 0.112 nan 8.300 nan 0.000 0.474 68 N N 0.482 119.320 118.700 0.230 0.000 2.104 68 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 68 N C 1.865 177.452 175.510 0.128 0.000 1.024 68 N CA 1.731 54.869 53.050 0.146 0.000 0.853 68 N CB -0.510 38.025 38.487 0.080 0.000 1.008 68 N HN 0.533 nan 8.380 nan 0.000 0.424 69 Q N 0.346 120.223 119.800 0.128 0.000 2.084 69 Q HA -0.107 4.232 4.340 -0.001 0.000 0.202 69 Q C 1.156 177.226 176.000 0.117 0.000 0.978 69 Q CA 1.052 56.915 55.803 0.101 0.000 0.844 69 Q CB 0.021 28.809 28.738 0.084 0.000 0.898 69 Q HN 0.313 nan 8.270 nan 0.000 0.426 70 D N -0.166 120.350 120.400 0.193 0.000 2.144 70 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 70 D C 1.944 178.371 176.300 0.213 0.000 0.978 70 D CA 0.813 54.933 54.000 0.200 0.000 0.833 70 D CB -0.062 40.917 40.800 0.299 0.000 0.961 70 D HN 0.041 nan 8.370 nan 0.000 0.470 71 V N 1.140 121.161 119.914 0.178 0.000 2.307 71 V HA -0.208 3.911 4.120 -0.001 0.000 0.245 71 V C 2.165 178.248 176.094 -0.018 0.000 1.045 71 V CA 1.665 63.965 62.300 -0.001 0.000 1.024 71 V CB -0.381 31.153 31.823 -0.482 0.000 0.651 71 V HN 0.095 nan 8.190 nan 0.000 0.449 72 D N 0.404 120.811 120.400 0.012 0.000 2.123 72 D HA -0.162 4.477 4.640 -0.001 0.000 0.196 72 D C 2.156 178.458 176.300 0.003 0.000 0.992 72 D CA 1.743 55.752 54.000 0.015 0.000 0.833 72 D CB -0.116 40.709 40.800 0.042 0.000 0.954 72 D HN 0.373 nan 8.370 nan 0.000 0.455 73 A N 0.525 123.355 122.820 0.017 0.000 1.933 73 A HA 0.030 4.349 4.320 -0.001 0.000 0.218 73 A C 2.379 179.949 177.584 -0.024 0.000 1.175 73 A CA 2.279 54.314 52.037 -0.003 0.000 0.628 73 A CB -0.865 18.136 19.000 0.002 0.000 0.814 73 A HN 0.302 nan 8.150 nan 0.000 0.444 74 A N -0.473 122.344 122.820 -0.005 0.000 1.877 74 A HA -0.011 4.309 4.320 -0.001 0.000 0.216 74 A C 2.240 179.777 177.584 -0.077 0.000 1.186 74 A CA 1.836 53.862 52.037 -0.018 0.000 0.620 74 A CB -0.978 18.065 19.000 0.072 0.000 0.822 74 A HN 0.387 nan 8.150 nan 0.000 0.443 75 V N -0.099 119.762 119.914 -0.087 0.000 2.261 75 V HA -0.280 3.839 4.120 -0.001 0.000 0.246 75 V C 2.618 178.612 176.094 -0.167 0.000 1.047 75 V CA 2.307 64.509 62.300 -0.165 0.000 1.015 75 V CB -0.842 30.919 31.823 -0.103 0.000 0.642 75 V HN 0.522 nan 8.190 nan 0.000 0.446 76 R N 0.030 120.475 120.500 -0.091 0.000 2.105 76 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 76 R C 2.433 178.683 176.300 -0.084 0.000 1.135 76 R CA 1.475 57.532 56.100 -0.073 0.000 0.967 76 R CB -0.802 29.475 30.300 -0.037 0.000 0.861 76 R HN 0.625 nan 8.270 nan 0.000 0.442 77 G N 0.907 109.655 108.800 -0.085 0.000 2.418 77 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.217 77 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.217 77 G C 1.420 176.256 174.900 -0.106 0.000 1.158 77 G CA 0.573 45.624 45.100 -0.081 0.000 0.771 77 G HN 0.178 nan 8.290 nan 0.000 0.545 78 I N 0.462 120.933 120.570 -0.165 0.000 2.179 78 I HA -0.147 4.022 4.170 -0.001 0.000 0.242 78 I C 2.638 178.645 176.117 -0.184 0.000 1.088 78 I CA 0.810 61.982 61.300 -0.214 0.000 1.357 78 I CB -0.170 37.571 38.000 -0.433 0.000 1.051 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N 0.034 121.140 121.223 -0.196 0.000 2.265 79 L HA -0.150 4.189 4.340 -0.001 0.000 0.215 79 L C 2.347 179.183 176.870 -0.056 0.000 1.117 79 L CA 1.081 55.855 54.840 -0.111 0.000 0.782 79 L CB -0.511 41.497 42.059 -0.086 0.000 0.914 79 L HN 0.207 nan 8.230 nan 0.000 0.441 80 R N -0.499 119.967 120.500 -0.058 0.000 2.297 80 R HA 0.047 4.386 4.340 -0.001 0.000 0.197 80 R C 0.551 176.833 176.300 -0.030 0.000 0.943 80 R CA -0.091 55.988 56.100 -0.035 0.000 1.038 80 R CB -0.102 30.177 30.300 -0.035 0.000 0.957 80 R HN 0.187 nan 8.270 nan 0.000 0.484 81 N N 0.885 119.563 118.700 -0.037 0.000 2.426 81 N HA 0.118 4.857 4.740 -0.001 0.000 0.257 81 N C 0.498 176.002 175.510 -0.010 0.000 1.002 81 N CA -0.006 53.029 53.050 -0.025 0.000 0.942 81 N CB 1.672 40.140 38.487 -0.032 0.000 1.112 81 N HN 0.011 nan 8.380 nan 0.000 0.499 82 A N 4.383 127.201 122.820 -0.004 0.000 1.986 82 A HA -0.174 4.145 4.320 -0.001 0.000 0.220 82 A C 1.936 179.526 177.584 0.010 0.000 1.171 82 A CA 1.536 53.575 52.037 0.004 0.000 0.640 82 A CB -0.105 18.896 19.000 0.003 0.000 0.811 82 A HN 0.653 nan 8.150 nan 0.000 0.451 83 K N -0.607 119.798 120.400 0.008 0.000 2.116 83 K HA 0.209 4.529 4.320 -0.001 0.000 0.203 83 K C 1.736 178.349 176.600 0.022 0.000 1.052 83 K CA 0.805 57.100 56.287 0.014 0.000 0.952 83 K CB -0.218 32.290 32.500 0.013 0.000 0.729 83 K HN 0.519 nan 8.250 nan 0.000 0.446 84 L N -0.047 121.186 121.223 0.017 0.000 2.168 84 L HA 0.025 4.364 4.340 -0.001 0.000 0.203 84 L C 2.313 179.223 176.870 0.066 0.000 1.078 84 L CA 0.708 55.566 54.840 0.030 0.000 0.780 84 L CB -0.373 41.683 42.059 -0.005 0.000 0.939 84 L HN 0.112 nan 8.230 nan 0.000 0.451 85 K N 0.796 121.222 120.400 0.044 0.000 2.034 85 K HA -0.201 4.118 4.320 -0.001 0.000 0.214 85 K C -0.537 176.141 176.600 0.130 0.000 1.051 85 K CA 2.038 58.373 56.287 0.080 0.000 0.931 85 K CB -0.849 31.674 32.500 0.039 0.000 0.715 85 K HN 0.171 nan 8.250 nan 0.000 0.446 86 P HA -0.122 nan 4.420 nan 0.000 0.217 86 P C 1.478 178.829 177.300 0.086 0.000 1.150 86 P CA 1.056 64.200 63.100 0.074 0.000 0.832 86 P CB -0.019 31.707 31.700 0.044 0.000 0.787 87 V N -1.094 118.879 119.914 0.098 0.000 2.323 87 V HA -0.242 3.878 4.120 -0.001 0.000 0.244 87 V C 2.532 178.712 176.094 0.144 0.000 1.041 87 V CA 1.628 63.989 62.300 0.100 0.000 1.025 87 V CB -1.552 30.321 31.823 0.083 0.000 0.656 87 V HN -0.017 nan 8.190 nan 0.000 0.451 88 Y N 1.567 121.898 120.300 0.051 0.000 2.165 88 Y HA -0.258 4.291 4.550 -0.003 0.000 0.286 88 Y C 2.308 178.241 175.900 0.055 0.000 1.155 88 Y CA 2.076 60.212 58.100 0.060 0.000 1.164 88 Y CB -0.312 38.172 38.460 0.040 0.000 0.978 88 Y HN 0.292 nan 8.280 nan 0.000 0.513 89 D N -0.758 119.722 120.400 0.134 0.000 2.264 89 D HA -0.142 4.498 4.640 -0.001 0.000 0.208 89 D C 2.341 178.634 176.300 -0.011 0.000 0.966 89 D CA 1.442 55.466 54.000 0.040 0.000 0.864 89 D CB -0.333 40.523 40.800 0.094 0.000 0.933 89 D HN 0.515 nan 8.370 nan 0.000 0.499 90 S N -0.592 115.118 115.700 0.017 0.000 2.489 90 S HA 0.009 4.478 4.470 -0.001 0.000 0.228 90 S C 1.064 175.687 174.600 0.039 0.000 0.995 90 S CA -0.067 58.151 58.200 0.029 0.000 0.934 90 S CB -0.161 63.066 63.200 0.046 0.000 0.771 90 S HN 0.098 nan 8.310 nan 0.000 0.522 91 L N 3.096 124.315 121.223 -0.007 0.000 2.439 91 L HA 0.336 4.676 4.340 -0.001 0.000 0.261 91 L C 0.594 177.419 176.870 -0.074 0.000 1.153 91 L CA -0.858 53.987 54.840 0.007 0.000 0.808 91 L CB 0.396 42.440 42.059 -0.026 0.000 1.126 91 L HN 0.376 nan 8.230 nan 0.000 0.460 92 D N 1.198 121.561 120.400 -0.062 0.000 2.377 92 D HA 0.084 4.724 4.640 -0.001 0.000 0.245 92 D C 0.785 176.991 176.300 -0.157 0.000 1.196 92 D CA -0.117 53.823 54.000 -0.100 0.000 0.962 92 D CB 1.416 42.152 40.800 -0.107 0.000 1.127 92 D HN 0.579 nan 8.370 nan 0.000 0.471 93 A N 1.070 123.814 122.820 -0.128 0.000 1.908 93 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 93 A C 2.357 179.846 177.584 -0.159 0.000 1.181 93 A CA 1.673 53.643 52.037 -0.113 0.000 0.627 93 A CB -0.908 18.070 19.000 -0.036 0.000 0.818 93 A HN 0.458 nan 8.150 nan 0.000 0.445 94 V N -0.079 119.679 119.914 -0.261 0.000 2.261 94 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 94 V C 2.620 178.393 176.094 -0.535 0.000 1.047 94 V CA 2.270 64.252 62.300 -0.529 0.000 1.015 94 V CB -0.813 30.567 31.823 -0.737 0.000 0.642 94 V HN 0.546 nan 8.190 nan 0.000 0.446 95 R N -0.318 119.933 120.500 -0.414 0.000 2.120 95 R HA -0.112 4.227 4.340 -0.001 0.000 0.234 95 R C 2.497 178.652 176.300 -0.243 0.000 1.123 95 R CA 1.205 57.094 56.100 -0.353 0.000 0.975 95 R CB -0.362 29.824 30.300 -0.191 0.000 0.866 95 R HN 0.475 nan 8.270 nan 0.000 0.446 96 R N 0.426 120.800 120.500 -0.209 0.000 2.105 96 R HA -0.117 4.222 4.340 -0.001 0.000 0.239 96 R C 2.335 178.619 176.300 -0.028 0.000 1.135 96 R CA 1.459 57.462 56.100 -0.162 0.000 0.967 96 R CB -0.363 29.741 30.300 -0.326 0.000 0.861 96 R HN 0.220 nan 8.270 nan 0.000 0.442 97 A N 1.098 123.849 122.820 -0.116 0.000 1.933 97 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 97 A C 2.356 179.843 177.584 -0.161 0.000 1.175 97 A CA 1.648 53.642 52.037 -0.071 0.000 0.628 97 A CB -0.596 18.431 19.000 0.045 0.000 0.814 97 A HN 0.406 nan 8.150 nan 0.000 0.444 98 A N -0.155 122.431 122.820 -0.391 0.000 1.933 98 A HA 0.150 4.470 4.320 -0.001 0.000 0.218 98 A C 2.473 179.853 177.584 -0.341 0.000 1.175 98 A CA 2.052 53.732 52.037 -0.595 0.000 0.628 98 A CB -0.917 17.185 19.000 -1.496 0.000 0.814 98 A HN 1.037 nan 8.150 nan 0.000 0.444 99 A N -0.143 122.621 122.820 -0.094 0.000 1.898 99 A HA -0.037 4.282 4.320 -0.001 0.000 0.216 99 A C 2.093 179.750 177.584 0.122 0.000 1.181 99 A CA 1.453 53.639 52.037 0.249 0.000 0.620 99 A CB -0.553 18.689 19.000 0.404 0.000 0.819 99 A HN 0.493 nan 8.150 nan 0.000 0.442 100 I N -0.045 120.581 120.570 0.093 0.000 2.252 100 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 100 I C 2.488 178.638 176.117 0.055 0.000 1.102 100 I CA 1.216 62.547 61.300 0.052 0.000 1.385 100 I CB -0.423 37.591 38.000 0.022 0.000 1.064 100 I HN 0.403 nan 8.210 nan 0.000 0.414 101 N N 1.396 120.106 118.700 0.017 0.000 2.069 101 N HA -0.213 4.527 4.740 -0.001 0.000 0.191 101 N C 1.954 177.535 175.510 0.119 0.000 1.031 101 N CA 1.837 54.917 53.050 0.051 0.000 0.852 101 N CB -0.102 38.409 38.487 0.040 0.000 1.018 101 N HN 0.288 nan 8.380 nan 0.000 0.423 102 M N -0.073 119.550 119.600 0.037 0.000 2.117 102 M HA -0.133 4.346 4.480 -0.001 0.000 0.262 102 M C 2.235 178.485 176.300 -0.083 0.000 1.065 102 M CA 1.095 56.333 55.300 -0.103 0.000 1.114 102 M CB -0.182 32.238 32.600 -0.301 0.000 1.361 102 M HN -0.043 nan 8.290 nan 0.000 0.408 103 V N -0.174 119.724 119.914 -0.026 0.000 2.358 103 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 103 V C 2.104 178.227 176.094 0.048 0.000 1.047 103 V CA 1.798 64.084 62.300 -0.023 0.000 1.035 103 V CB -0.759 31.046 31.823 -0.029 0.000 0.658 103 V HN 0.368 nan 8.190 nan 0.000 0.452 104 F N 0.653 120.585 119.950 -0.031 0.000 2.126 104 F HA -0.262 4.264 4.527 -0.002 0.000 0.299 104 F C 2.575 178.394 175.800 0.031 0.000 1.096 104 F CA 2.422 60.428 58.000 0.010 0.000 1.255 104 F CB -0.119 38.907 39.000 0.043 0.000 0.997 104 F HN 0.148 nan 8.300 nan 0.000 0.479 105 Q N 0.056 120.040 119.800 0.306 0.000 2.096 105 Q HA -0.148 4.191 4.340 -0.001 0.000 0.197 105 Q C 1.910 177.964 176.000 0.090 0.000 0.964 105 Q CA 1.777 57.724 55.803 0.239 0.000 0.838 105 Q CB -0.054 28.855 28.738 0.284 0.000 0.906 105 Q HN 0.628 nan 8.270 nan 0.000 0.444 106 M N -2.409 117.200 119.600 0.016 0.000 2.306 106 M HA 0.410 4.889 4.480 -0.001 0.000 0.292 106 M C 0.473 176.750 176.300 -0.038 0.000 1.018 106 M CA 0.438 55.732 55.300 -0.011 0.000 1.007 106 M CB 1.306 33.888 32.600 -0.030 0.000 1.510 106 M HN 0.100 nan 8.290 nan 0.000 0.537 107 G N 1.875 110.640 108.800 -0.060 0.000 2.787 107 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.685 107 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.685 107 G C -0.166 174.697 174.900 -0.061 0.000 1.437 107 G CA 0.060 45.120 45.100 -0.066 0.000 0.872 107 G HN 0.578 nan 8.290 nan 0.000 0.566 108 E N -0.590 119.577 120.200 -0.055 0.000 2.160 108 E HA -0.104 4.245 4.350 -0.001 0.000 0.195 108 E C 2.599 179.184 176.600 -0.024 0.000 0.991 108 E CA 1.639 58.011 56.400 -0.046 0.000 0.810 108 E CB -0.034 29.640 29.700 -0.042 0.000 0.742 108 E HN 0.507 nan 8.360 nan 0.000 0.466 109 T N -0.824 113.719 114.554 -0.018 0.000 2.978 109 T HA -0.015 4.334 4.350 -0.001 0.000 0.262 109 T C 1.671 176.388 174.700 0.028 0.000 1.063 109 T CA 0.908 63.010 62.100 0.003 0.000 1.140 109 T CB -0.049 68.816 68.868 -0.006 0.000 0.886 109 T HN 0.329 nan 8.240 nan 0.000 0.470 110 G N 0.977 109.786 108.800 0.016 0.000 2.471 110 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.219 110 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.219 110 G C 1.289 176.250 174.900 0.102 0.000 1.125 110 G CA 1.149 46.279 45.100 0.050 0.000 0.775 110 G HN 0.577 nan 8.290 nan 0.000 0.548 111 V N -2.812 117.123 119.914 0.035 0.000 3.121 111 V HA 0.714 4.833 4.120 -0.001 0.000 0.344 111 V C 1.976 178.198 176.094 0.213 0.000 1.390 111 V CA 0.361 62.698 62.300 0.061 0.000 1.177 111 V CB 0.041 31.688 31.823 -0.294 0.000 1.163 111 V HN 0.238 nan 8.190 nan 0.000 0.484 112 A N 1.761 124.678 122.820 0.162 0.000 1.877 112 A HA 0.092 4.412 4.320 -0.001 0.000 0.216 112 A C 2.150 179.809 177.584 0.124 0.000 1.186 112 A CA 1.801 53.904 52.037 0.109 0.000 0.620 112 A CB -1.148 17.888 19.000 0.060 0.000 0.822 112 A HN 0.906 nan 8.150 nan 0.000 0.443 113 G N -2.180 106.693 108.800 0.121 0.000 2.882 113 G HA2 0.105 4.064 3.960 -0.001 0.000 0.206 113 G HA3 0.105 4.064 3.960 -0.001 0.000 0.206 113 G C 0.491 175.312 174.900 -0.131 0.000 1.155 113 G CA 0.083 45.169 45.100 -0.024 0.000 0.800 113 G HN 0.389 nan 8.290 nan 0.000 0.524 114 F N 0.956 120.889 119.950 -0.027 0.000 2.701 114 F HA 0.184 4.709 4.527 -0.003 0.000 0.295 114 F C 2.221 177.998 175.800 -0.038 0.000 1.165 114 F CA -0.095 57.883 58.000 -0.037 0.000 1.399 114 F CB -0.071 38.889 39.000 -0.066 0.000 0.996 114 F HN -0.029 nan 8.300 nan 0.000 0.513 115 T N -0.212 114.388 114.554 0.076 0.000 2.635 115 T HA -0.246 4.103 4.350 -0.001 0.000 0.267 115 T C 1.986 176.698 174.700 0.021 0.000 1.040 115 T CA 1.862 63.985 62.100 0.039 0.000 1.156 115 T CB -0.159 68.714 68.868 0.009 0.000 0.863 115 T HN 0.291 nan 8.240 nan 0.000 0.430 116 N N 1.147 119.848 118.700 0.001 0.000 2.120 116 N HA -0.046 4.693 4.740 -0.001 0.000 0.188 116 N C 2.168 177.679 175.510 0.002 0.000 1.024 116 N CA 1.209 54.253 53.050 -0.009 0.000 0.852 116 N CB -0.538 37.933 38.487 -0.026 0.000 1.003 116 N HN 0.333 nan 8.380 nan 0.000 0.424 117 S N 1.373 117.095 115.700 0.037 0.000 2.383 117 S HA 0.042 4.512 4.470 -0.001 0.000 0.227 117 S C 2.199 176.794 174.600 -0.009 0.000 1.026 117 S CA 0.471 58.693 58.200 0.037 0.000 0.981 117 S CB -0.265 63.013 63.200 0.131 0.000 0.818 117 S HN 0.219 nan 8.310 nan 0.000 0.472 118 L N 1.198 122.431 121.223 0.016 0.000 2.012 118 L HA -0.139 4.200 4.340 -0.001 0.000 0.210 118 L C 2.815 179.672 176.870 -0.020 0.000 1.073 118 L CA 1.476 56.311 54.840 -0.007 0.000 0.748 118 L CB -0.425 41.646 42.059 0.020 0.000 0.891 118 L HN 0.259 nan 8.230 nan 0.000 0.431 119 R N -0.024 120.465 120.500 -0.017 0.000 2.081 119 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 119 R C 2.322 178.585 176.300 -0.062 0.000 1.131 119 R CA 1.587 57.667 56.100 -0.033 0.000 0.960 119 R CB -0.151 30.132 30.300 -0.028 0.000 0.856 119 R HN 0.291 nan 8.270 nan 0.000 0.436 120 M N 0.275 119.837 119.600 -0.064 0.000 2.132 120 M HA -0.160 4.319 4.480 -0.001 0.000 0.263 120 M C 2.187 178.400 176.300 -0.145 0.000 1.065 120 M CA 1.495 56.737 55.300 -0.097 0.000 1.122 120 M CB -0.095 32.466 32.600 -0.066 0.000 1.365 120 M HN 0.199 nan 8.290 nan 0.000 0.411 121 L N -0.441 120.725 121.223 -0.095 0.000 2.056 121 L HA -0.238 4.101 4.340 -0.001 0.000 0.207 121 L C 2.598 179.406 176.870 -0.103 0.000 1.078 121 L CA 1.372 56.180 54.840 -0.053 0.000 0.749 121 L CB -0.649 41.399 42.059 -0.018 0.000 0.901 121 L HN 0.396 nan 8.230 nan 0.000 0.433 122 Q N 0.025 119.783 119.800 -0.070 0.000 2.135 122 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 122 Q C 2.023 177.944 176.000 -0.130 0.000 0.981 122 Q CA 1.537 57.304 55.803 -0.059 0.000 0.856 122 Q CB 0.059 28.778 28.738 -0.031 0.000 0.902 122 Q HN 0.519 nan 8.270 nan 0.000 0.425 123 Q N -0.237 119.453 119.800 -0.182 0.000 2.444 123 Q HA -0.004 4.335 4.340 -0.001 0.000 0.206 123 Q C -0.381 175.389 176.000 -0.385 0.000 0.948 123 Q CA 0.374 56.045 55.803 -0.218 0.000 0.946 123 Q CB 0.422 29.055 28.738 -0.176 0.000 1.027 123 Q HN 0.276 nan 8.270 nan 0.000 0.513 124 K N 0.018 120.015 120.400 -0.672 0.000 3.192 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.278 124 K C -0.616 175.168 176.600 -1.361 0.000 1.164 124 K CA 0.563 55.980 56.287 -1.450 0.000 0.816 124 K CB -1.411 30.522 32.500 -0.946 0.000 1.256 124 K HN 0.222 nan 8.250 nan 0.000 0.497 125 R N 0.468 120.505 120.500 -0.771 0.000 3.235 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.232 125 R C 0.727 176.893 176.300 -0.223 0.000 1.475 125 R CA -0.333 55.516 56.100 -0.419 0.000 1.405 125 R CB -0.242 29.921 30.300 -0.228 0.000 1.266 125 R HN 0.272 nan 8.270 nan 0.000 0.650 126 W N 0.725 122.026 121.300 0.003 0.000 2.335 126 W HA -0.194 4.466 4.660 0.000 0.000 0.311 126 W C 1.237 177.768 176.519 0.020 0.000 1.213 126 W CA 0.553 57.908 57.345 0.017 0.000 1.274 126 W CB -0.105 29.375 29.460 0.034 0.000 1.148 126 W HN 0.373 nan 8.180 nan 0.000 0.498 127 D N 0.200 120.729 120.400 0.216 0.000 2.117 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.198 127 D C 1.804 178.154 176.300 0.083 0.000 0.982 127 D CA 1.519 55.598 54.000 0.133 0.000 0.828 127 D CB -0.450 40.404 40.800 0.092 0.000 0.967 127 D HN 0.266 nan 8.370 nan 0.000 0.464 128 E N 0.380 120.609 120.200 0.048 0.000 2.077 128 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 128 E C 2.094 178.712 176.600 0.029 0.000 0.989 128 E CA 1.064 57.475 56.400 0.019 0.000 0.800 128 E CB -0.088 29.603 29.700 -0.015 0.000 0.746 128 E HN 0.215 nan 8.360 nan 0.000 0.452 129 A N 1.425 124.273 122.820 0.046 0.000 1.902 129 A HA -0.159 4.161 4.320 -0.001 0.000 0.217 129 A C 2.396 180.028 177.584 0.081 0.000 1.181 129 A CA 1.748 53.813 52.037 0.048 0.000 0.623 129 A CB -0.755 18.280 19.000 0.058 0.000 0.818 129 A HN 0.302 nan 8.150 nan 0.000 0.443 130 A N -0.664 122.228 122.820 0.119 0.000 1.908 130 A HA -0.030 4.289 4.320 -0.001 0.000 0.218 130 A C 2.254 179.877 177.584 0.066 0.000 1.181 130 A CA 1.867 53.982 52.037 0.129 0.000 0.627 130 A CB -0.937 18.146 19.000 0.139 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.445 131 V N 1.036 120.972 119.914 0.037 0.000 2.307 131 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 131 V C 2.517 178.602 176.094 -0.014 0.000 1.045 131 V CA 2.118 64.414 62.300 -0.008 0.000 1.024 131 V CB -0.870 30.949 31.823 -0.006 0.000 0.651 131 V HN 0.752 nan 8.190 nan 0.000 0.449 132 N N 0.189 118.897 118.700 0.014 0.000 2.166 132 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 132 N C 1.880 177.428 175.510 0.063 0.000 1.019 132 N CA 1.394 54.453 53.050 0.016 0.000 0.856 132 N CB -0.075 38.422 38.487 0.016 0.000 0.993 132 N HN 0.429 nan 8.380 nan 0.000 0.426 133 L N 0.831 122.138 121.223 0.140 0.000 2.131 133 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 133 L C 2.516 179.561 176.870 0.293 0.000 1.092 133 L CA 1.089 56.129 54.840 0.333 0.000 0.759 133 L CB -0.383 41.941 42.059 0.442 0.000 0.903 133 L HN 0.165 nan 8.230 nan 0.000 0.435 134 A N -0.318 122.491 122.820 -0.018 0.000 2.121 134 A HA -0.122 4.197 4.320 -0.001 0.000 0.218 134 A C 1.313 178.724 177.584 -0.289 0.000 1.154 134 A CA 0.862 52.607 52.037 -0.486 0.000 0.679 134 A CB -0.299 18.193 19.000 -0.846 0.000 0.795 134 A HN 0.296 nan 8.150 nan 0.000 0.458 135 K N 1.722 122.074 120.400 -0.079 0.000 2.502 135 K HA 0.243 4.563 4.320 -0.001 0.000 0.244 135 K C -0.556 176.060 176.600 0.027 0.000 1.249 135 K CA 0.246 56.517 56.287 -0.028 0.000 1.193 135 K CB -0.161 32.315 32.500 -0.041 0.000 1.674 135 K HN 0.490 nan 8.250 nan 0.000 0.302 136 S N -1.044 114.736 115.700 0.133 0.000 2.570 136 S HA 0.285 4.754 4.470 -0.001 0.000 0.270 136 S C 0.554 175.310 174.600 0.259 0.000 1.149 136 S CA -1.159 57.152 58.200 0.184 0.000 0.837 136 S CB 2.101 65.514 63.200 0.355 0.000 1.124 136 S HN 0.483 nan 8.310 nan 0.000 0.465 137 R N -0.101 120.532 120.500 0.222 0.000 2.096 137 R HA -0.114 4.225 4.340 -0.001 0.000 0.235 137 R C 1.851 178.335 176.300 0.306 0.000 1.127 137 R CA 1.959 58.188 56.100 0.215 0.000 0.968 137 R CB -0.491 29.914 30.300 0.175 0.000 0.861 137 R HN 0.802 nan 8.270 nan 0.000 0.440 138 W N 0.746 122.174 121.300 0.214 0.000 2.302 138 W HA -0.325 4.335 4.660 0.000 0.000 0.320 138 W C 1.853 178.500 176.519 0.214 0.000 1.241 138 W CA 2.018 59.502 57.345 0.232 0.000 1.264 138 W CB -0.969 28.698 29.460 0.344 0.000 1.154 138 W HN 0.215 nan 8.180 nan 0.000 0.483 139 Y N 1.499 121.828 120.300 0.048 0.000 2.200 139 Y HA -0.214 4.335 4.550 -0.001 0.000 0.290 139 Y C 2.149 177.963 175.900 -0.143 0.000 1.137 139 Y CA 2.702 60.644 58.100 -0.263 0.000 1.163 139 Y CB -0.939 37.472 38.460 -0.082 0.000 0.988 139 Y HN 0.031 nan 8.280 nan 0.000 0.518 140 N N -0.696 118.059 118.700 0.092 0.000 2.244 140 N HA -0.158 4.581 4.740 -0.001 0.000 0.183 140 N C 1.616 177.083 175.510 -0.072 0.000 1.016 140 N CA 1.180 54.234 53.050 0.006 0.000 0.866 140 N CB -0.032 38.514 38.487 0.098 0.000 0.980 140 N HN 0.341 nan 8.380 nan 0.000 0.430 141 Q N -0.478 119.301 119.800 -0.035 0.000 2.163 141 Q HA 0.063 4.402 4.340 -0.001 0.000 0.198 141 Q C 0.466 176.411 176.000 -0.091 0.000 0.954 141 Q CA 1.041 56.825 55.803 -0.032 0.000 0.851 141 Q CB 0.060 28.825 28.738 0.044 0.000 0.928 141 Q HN 0.415 nan 8.270 nan 0.000 0.459 142 T N -1.829 112.623 114.554 -0.171 0.000 3.410 142 T HA 0.305 4.655 4.350 -0.001 0.000 0.328 142 T C -2.347 172.116 174.700 -0.395 0.000 1.567 142 T CA -1.593 60.385 62.100 -0.203 0.000 1.626 142 T CB 1.378 70.193 68.868 -0.088 0.000 0.939 142 T HN -0.113 nan 8.240 nan 0.000 0.656 143 P HA -0.072 nan 4.420 nan 0.000 0.216 143 P C 1.321 178.343 177.300 -0.463 0.000 1.153 143 P CA 1.007 63.697 63.100 -0.683 0.000 0.848 143 P CB 0.212 31.558 31.700 -0.591 0.000 0.787 144 N N -0.232 118.301 118.700 -0.279 0.000 2.142 144 N HA -0.129 4.610 4.740 -0.001 0.000 0.186 144 N C 2.013 177.422 175.510 -0.167 0.000 1.023 144 N CA 0.856 53.792 53.050 -0.190 0.000 0.852 144 N CB -0.567 37.839 38.487 -0.134 0.000 0.998 144 N HN 0.181 nan 8.380 nan 0.000 0.424 145 R N 0.944 121.353 120.500 -0.151 0.000 2.066 145 R HA 0.001 4.340 4.340 -0.001 0.000 0.232 145 R C 2.065 178.306 176.300 -0.099 0.000 1.131 145 R CA 1.328 57.388 56.100 -0.065 0.000 0.955 145 R CB -0.184 30.130 30.300 0.023 0.000 0.851 145 R HN 0.141 nan 8.270 nan 0.000 0.432 146 A N 1.412 124.007 122.820 -0.375 0.000 1.902 146 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 146 A C 1.987 179.454 177.584 -0.195 0.000 1.181 146 A CA 1.696 53.320 52.037 -0.688 0.000 0.623 146 A CB -0.349 17.846 19.000 -1.341 0.000 0.818 146 A HN 0.363 nan 8.150 nan 0.000 0.443 147 K N -0.567 119.760 120.400 -0.120 0.000 2.103 147 K HA -0.144 4.175 4.320 -0.001 0.000 0.207 147 K C 2.268 178.879 176.600 0.019 0.000 1.048 147 K CA 1.520 57.822 56.287 0.026 0.000 0.930 147 K CB -0.203 32.295 32.500 -0.003 0.000 0.716 147 K HN 0.419 nan 8.250 nan 0.000 0.444 148 R N 0.432 120.905 120.500 -0.045 0.000 2.075 148 R HA -0.080 4.259 4.340 -0.001 0.000 0.232 148 R C 2.314 178.684 176.300 0.117 0.000 1.126 148 R CA 1.169 57.215 56.100 -0.090 0.000 0.963 148 R CB -0.360 29.704 30.300 -0.394 0.000 0.858 148 R HN 0.013 nan 8.270 nan 0.000 0.435 149 V N 1.246 121.292 119.914 0.221 0.000 2.379 149 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 149 V C 2.233 178.494 176.094 0.279 0.000 1.044 149 V CA 1.492 63.960 62.300 0.280 0.000 1.036 149 V CB -0.321 31.787 31.823 0.475 0.000 0.664 149 V HN 0.255 nan 8.190 nan 0.000 0.453 150 I N 0.044 120.831 120.570 0.362 0.000 2.179 150 I HA -0.248 3.921 4.170 -0.001 0.000 0.242 150 I C 2.542 178.805 176.117 0.244 0.000 1.088 150 I CA 1.858 63.391 61.300 0.388 0.000 1.357 150 I CB -0.570 37.612 38.000 0.303 0.000 1.051 150 I HN 0.293 nan 8.210 nan 0.000 0.409 151 T N 0.002 114.642 114.554 0.142 0.000 2.833 151 T HA -0.161 4.188 4.350 -0.001 0.000 0.269 151 T C 1.858 176.574 174.700 0.027 0.000 1.054 151 T CA 1.914 64.060 62.100 0.077 0.000 1.135 151 T CB -0.287 68.606 68.868 0.043 0.000 0.869 151 T HN 0.397 nan 8.240 nan 0.000 0.466 152 T N 1.523 116.082 114.554 0.009 0.000 2.708 152 T HA -0.028 4.321 4.350 -0.001 0.000 0.266 152 T C 1.535 176.107 174.700 -0.214 0.000 1.037 152 T CA 1.025 63.035 62.100 -0.150 0.000 1.146 152 T CB -0.446 68.307 68.868 -0.191 0.000 0.865 152 T HN 0.287 nan 8.240 nan 0.000 0.435 153 F N 1.157 121.053 119.950 -0.090 0.000 2.186 153 F HA 0.134 4.661 4.527 -0.001 0.000 0.299 153 F C 2.567 178.229 175.800 -0.229 0.000 1.090 153 F CA 0.538 58.448 58.000 -0.150 0.000 1.307 153 F CB -0.362 38.657 39.000 0.032 0.000 1.019 153 F HN -0.035 nan 8.300 nan 0.000 0.489 154 R N -0.101 120.468 120.500 0.115 0.000 2.066 154 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 154 R C 2.193 178.430 176.300 -0.106 0.000 1.131 154 R CA 2.081 58.224 56.100 0.072 0.000 0.955 154 R CB -0.388 29.975 30.300 0.105 0.000 0.851 154 R HN 0.401 nan 8.270 nan 0.000 0.432 155 T N -4.454 110.013 114.554 -0.144 0.000 3.037 155 T HA 0.175 4.524 4.350 -0.001 0.000 0.252 155 T C 1.310 175.830 174.700 -0.299 0.000 1.073 155 T CA 0.560 62.554 62.100 -0.178 0.000 1.091 155 T CB 0.596 69.406 68.868 -0.098 0.000 0.935 155 T HN 0.389 nan 8.240 nan 0.000 0.488 156 G N 1.839 110.400 108.800 -0.398 0.000 2.160 156 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.251 156 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.251 156 G C 0.231 174.900 174.900 -0.386 0.000 1.008 156 G CA 0.796 45.627 45.100 -0.449 0.000 0.724 156 G HN 1.256 nan 8.290 nan 0.000 0.514 157 T N -4.645 109.710 114.554 -0.333 0.000 2.907 157 T HA 0.582 4.932 4.350 -0.001 0.000 0.290 157 T C 0.350 174.883 174.700 -0.280 0.000 1.066 157 T CA -0.582 61.359 62.100 -0.265 0.000 1.012 157 T CB 1.411 70.228 68.868 -0.085 0.000 1.184 157 T HN 0.284 nan 8.240 nan 0.000 0.522 158 W N 0.404 121.706 121.300 0.003 0.000 3.325 158 W HA 0.238 4.897 4.660 -0.001 0.000 0.370 158 W C 0.874 177.457 176.519 0.105 0.000 1.169 158 W CA -0.594 56.788 57.345 0.062 0.000 1.874 158 W CB 0.045 29.523 29.460 0.030 0.000 1.076 158 W HN 0.745 nan 8.180 nan 0.000 0.684 159 D N 0.895 121.428 120.400 0.220 0.000 2.149 159 D HA -0.249 4.391 4.640 -0.001 0.000 0.194 159 D C 2.195 178.570 176.300 0.124 0.000 1.001 159 D CA 1.860 55.947 54.000 0.145 0.000 0.849 159 D CB -0.596 40.246 40.800 0.068 0.000 0.939 159 D HN 0.230 nan 8.370 nan 0.000 0.449 160 A N -0.520 122.369 122.820 0.116 0.000 2.121 160 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 160 A C 1.406 178.875 177.584 -0.193 0.000 1.154 160 A CA 0.776 52.781 52.037 -0.054 0.000 0.679 160 A CB -0.555 18.370 19.000 -0.123 0.000 0.795 160 A HN 0.278 nan 8.150 nan 0.000 0.458 161 Y N -0.105 120.271 120.300 0.127 0.000 2.458 161 Y HA 0.212 4.761 4.550 -0.001 0.000 0.256 161 Y C 0.939 176.869 175.900 0.051 0.000 1.159 161 Y CA 0.057 58.217 58.100 0.099 0.000 1.261 161 Y CB 0.308 38.856 38.460 0.148 0.000 1.119 161 Y HN 0.166 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.089 0.000 0.838 162 K CB 0.000 32.555 32.500 0.092 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543