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 1dyg_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 ENLAKSRWYN 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 0.000 175.791 176.300 -0.849 0.000 1.140 1 M CA 0.000 54.766 55.300 -0.891 0.000 0.988 1 M CB 0.000 31.595 32.600 -1.675 0.000 1.302 2 N N 1.965 120.254 118.700 -0.685 0.000 2.934 2 N HA 0.455 5.194 4.740 -0.002 0.000 0.253 2 N C -0.156 175.201 175.510 -0.255 0.000 1.466 2 N CA -0.736 52.121 53.050 -0.321 0.000 0.858 2 N CB 0.348 38.785 38.487 -0.083 0.000 1.459 2 N HN 0.630 nan 8.380 nan 0.000 0.532 3 I N -0.186 120.324 120.570 -0.100 0.000 2.194 3 I HA -0.066 4.103 4.170 -0.002 0.000 0.246 3 I C 1.187 177.151 176.117 -0.254 0.000 1.093 3 I CA 1.502 62.688 61.300 -0.191 0.000 1.355 3 I CB -0.507 37.319 38.000 -0.290 0.000 1.046 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.839 120.705 119.950 -0.140 0.000 2.113 4 F HA -0.163 4.363 4.527 -0.001 0.000 0.297 4 F C 2.523 178.363 175.800 0.067 0.000 1.103 4 F CA 1.796 59.746 58.000 -0.083 0.000 1.248 4 F CB -0.741 38.156 39.000 -0.171 0.000 0.999 4 F HN 0.113 nan 8.300 nan 0.000 0.475 5 E N -0.215 120.054 120.200 0.115 0.000 2.106 5 E HA -0.245 4.104 4.350 -0.002 0.000 0.192 5 E C 2.225 178.782 176.600 -0.071 0.000 0.984 5 E CA 1.166 57.567 56.400 0.001 0.000 0.806 5 E CB -0.254 29.369 29.700 -0.129 0.000 0.750 5 E HN 0.407 nan 8.360 nan 0.000 0.458 6 M N 0.636 120.116 119.600 -0.200 0.000 2.067 6 M HA -0.201 4.278 4.480 -0.002 0.000 0.260 6 M C 2.122 178.360 176.300 -0.103 0.000 1.069 6 M CA 1.579 56.694 55.300 -0.309 0.000 1.117 6 M CB -0.021 32.369 32.600 -0.349 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.407 120.784 121.223 -0.054 0.000 2.141 7 L HA -0.186 4.153 4.340 -0.002 0.000 0.209 7 L C 2.583 179.432 176.870 -0.036 0.000 1.094 7 L CA 0.861 55.667 54.840 -0.056 0.000 0.763 7 L CB -0.603 41.343 42.059 -0.189 0.000 0.908 7 L HN 0.318 nan 8.230 nan 0.000 0.437 8 R N 0.939 121.462 120.500 0.038 0.000 2.105 8 R HA -0.156 4.183 4.340 -0.002 0.000 0.239 8 R C 1.965 178.259 176.300 -0.010 0.000 1.135 8 R CA 1.707 57.783 56.100 -0.040 0.000 0.967 8 R CB -0.555 29.781 30.300 0.061 0.000 0.861 8 R HN 0.300 nan 8.270 nan 0.000 0.442 9 I N 0.195 120.795 120.570 0.049 0.000 2.353 9 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 9 I C 1.311 177.490 176.117 0.102 0.000 1.119 9 I CA 1.373 62.729 61.300 0.094 0.000 1.417 9 I CB -0.212 37.902 38.000 0.190 0.000 1.078 9 I HN 0.157 nan 8.210 nan 0.000 0.421 10 D N 0.294 120.773 120.400 0.132 0.000 2.194 10 D HA -0.095 4.544 4.640 -0.002 0.000 0.204 10 D C 2.012 178.364 176.300 0.087 0.000 0.964 10 D CA 0.952 55.030 54.000 0.130 0.000 0.846 10 D CB 0.047 40.962 40.800 0.190 0.000 0.962 10 D HN 0.335 nan 8.370 nan 0.000 0.490 11 E N 0.085 120.314 120.200 0.049 0.000 2.340 11 E HA 0.227 4.576 4.350 -0.002 0.000 0.198 11 E C 1.369 177.981 176.600 0.019 0.000 0.961 11 E CA 0.453 56.893 56.400 0.067 0.000 0.905 11 E CB 0.881 30.625 29.700 0.073 0.000 0.884 11 E HN 0.171 nan 8.360 nan 0.000 0.491 12 G N 1.603 110.384 108.800 -0.032 0.000 2.741 12 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.222 12 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.222 12 G C -1.035 173.821 174.900 -0.074 0.000 1.364 12 G CA -0.144 44.921 45.100 -0.059 0.000 0.866 12 G HN 0.160 nan 8.290 nan 0.000 0.555 13 L N 0.095 121.274 121.223 -0.073 0.000 2.438 13 L HA 0.914 5.253 4.340 -0.002 0.000 0.270 13 L C -0.140 176.704 176.870 -0.044 0.000 0.972 13 L CA -0.789 54.024 54.840 -0.046 0.000 0.831 13 L CB 1.760 43.796 42.059 -0.039 0.000 1.273 13 L HN 0.851 nan 8.230 nan 0.000 0.405 14 R N 5.667 126.180 120.500 0.022 0.000 2.522 14 R HA 0.438 4.777 4.340 -0.002 0.000 0.283 14 R C -0.260 176.120 176.300 0.132 0.000 1.074 14 R CA -0.666 55.455 56.100 0.035 0.000 0.925 14 R CB 1.749 31.998 30.300 -0.084 0.000 1.205 14 R HN 0.691 nan 8.270 nan 0.000 0.436 15 L N 1.256 122.532 121.223 0.089 0.000 2.592 15 L HA 0.183 4.522 4.340 -0.002 0.000 0.227 15 L C 0.345 177.275 176.870 0.099 0.000 1.127 15 L CA 0.370 55.261 54.840 0.085 0.000 0.884 15 L CB -0.130 41.958 42.059 0.049 0.000 1.065 15 L HN 0.334 nan 8.230 nan 0.000 0.457 16 K N 0.677 121.161 120.400 0.140 0.000 2.375 16 K HA 0.441 4.760 4.320 -0.002 0.000 0.249 16 K C -0.323 176.411 176.600 0.223 0.000 0.942 16 K CA -0.588 55.782 56.287 0.138 0.000 0.806 16 K CB 1.456 34.017 32.500 0.101 0.000 1.227 16 K HN -0.122 nan 8.250 nan 0.000 0.430 17 I N 4.592 125.255 120.570 0.154 0.000 2.993 17 I HA -0.042 4.127 4.170 -0.002 0.000 0.301 17 I C -0.136 176.147 176.117 0.277 0.000 1.229 17 I CA 0.773 62.163 61.300 0.150 0.000 1.435 17 I CB -0.122 37.918 38.000 0.068 0.000 1.328 17 I HN 0.723 nan 8.210 nan 0.000 0.584 18 Y N 3.800 124.207 120.300 0.177 0.000 2.689 18 Y HA 0.565 5.114 4.550 -0.002 0.000 0.333 18 Y C -1.461 174.532 175.900 0.155 0.000 1.208 18 Y CA -1.583 56.608 58.100 0.152 0.000 1.055 18 Y CB 0.916 39.429 38.460 0.088 0.000 1.304 18 Y HN 0.286 nan 8.280 nan 0.000 0.455 19 K N 2.288 122.836 120.400 0.247 0.000 2.156 19 K HA 0.248 4.567 4.320 -0.002 0.000 0.271 19 K C -0.823 175.855 176.600 0.131 0.000 0.995 19 K CA -0.754 55.539 56.287 0.010 0.000 0.890 19 K CB 1.161 33.609 32.500 -0.087 0.000 1.073 19 K HN 0.857 nan 8.250 nan 0.000 0.454 20 D N 0.321 120.722 120.400 0.002 0.000 2.398 20 D HA -0.079 4.560 4.640 -0.002 0.000 0.264 20 D C 1.190 177.496 176.300 0.010 0.000 1.263 20 D CA -0.139 53.919 54.000 0.098 0.000 1.037 20 D CB -0.065 40.795 40.800 0.100 0.000 1.101 20 D HN 0.561 nan 8.370 nan 0.000 0.551 21 T N -3.341 111.225 114.554 0.020 0.000 2.915 21 T HA -0.122 4.227 4.350 -0.002 0.000 0.269 21 T C 1.089 175.724 174.700 -0.108 0.000 1.071 21 T CA 0.864 62.950 62.100 -0.023 0.000 1.132 21 T CB -0.270 68.605 68.868 0.011 0.000 0.878 21 T HN 0.416 nan 8.240 nan 0.000 0.479 22 E N 0.859 120.931 120.200 -0.214 0.000 2.479 22 E HA 0.247 4.596 4.350 -0.002 0.000 0.193 22 E C 1.535 177.719 176.600 -0.693 0.000 1.049 22 E CA 0.480 56.619 56.400 -0.434 0.000 0.870 22 E CB 0.210 29.552 29.700 -0.597 0.000 0.944 22 E HN 0.743 nan 8.360 nan 0.000 0.492 23 G N 1.329 109.842 108.800 -0.478 0.000 2.141 23 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.242 23 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.242 23 G C -0.249 174.384 174.900 -0.445 0.000 0.982 23 G CA 0.036 44.890 45.100 -0.409 0.000 0.662 23 G HN 0.142 nan 8.290 nan 0.000 0.527 24 Y N -0.434 119.740 120.300 -0.211 0.000 2.320 24 Y HA 0.635 5.184 4.550 -0.002 0.000 0.324 24 Y C 0.761 176.467 175.900 -0.322 0.000 1.190 24 Y CA -2.129 55.806 58.100 -0.275 0.000 1.215 24 Y CB 0.400 38.779 38.460 -0.135 0.000 1.221 24 Y HN 0.147 nan 8.280 nan 0.000 0.486 25 Y N 1.404 121.760 120.300 0.093 0.000 2.650 25 Y HA 0.232 4.781 4.550 -0.002 0.000 0.331 25 Y C 0.633 176.447 175.900 -0.143 0.000 1.165 25 Y CA 0.177 58.249 58.100 -0.045 0.000 1.473 25 Y CB -0.142 38.307 38.460 -0.018 0.000 1.224 25 Y HN 0.532 nan 8.280 nan 0.000 0.533 26 T N 4.461 118.896 114.554 -0.198 0.000 2.841 26 T HA 0.747 5.096 4.350 -0.002 0.000 0.296 26 T C -1.166 173.212 174.700 -0.537 0.000 1.166 26 T CA -0.724 61.133 62.100 -0.404 0.000 1.007 26 T CB 2.186 70.674 68.868 -0.633 0.000 1.253 26 T HN 0.524 nan 8.240 nan 0.000 0.511 27 I N -0.903 119.539 120.570 -0.213 0.000 3.176 27 I HA 0.555 4.723 4.170 -0.002 0.000 0.311 27 I C 0.582 176.845 176.117 0.242 0.000 1.373 27 I CA 0.337 61.679 61.300 0.072 0.000 0.938 27 I CB 1.421 39.482 38.000 0.101 0.000 1.322 27 I HN 0.924 nan 8.210 nan 0.000 0.499 28 G N 3.279 112.231 108.800 0.253 0.000 2.611 28 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.301 28 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.301 28 G C -0.195 174.811 174.900 0.177 0.000 1.233 28 G CA 0.524 45.730 45.100 0.176 0.000 0.993 28 G HN 0.766 nan 8.290 nan 0.000 0.553 29 I N 2.423 123.044 120.570 0.085 0.000 2.317 29 I HA 0.496 4.665 4.170 -0.002 0.000 0.286 29 I C 1.335 177.559 176.117 0.179 0.000 1.119 29 I CA 0.928 62.202 61.300 -0.043 0.000 1.228 29 I CB 0.508 38.161 38.000 -0.578 0.000 1.476 29 I HN 1.769 nan 8.210 nan 0.000 0.514 30 G N 3.288 112.265 108.800 0.295 0.000 2.168 30 G HA2 -0.356 3.603 3.960 -0.002 0.000 0.257 30 G HA3 -0.356 3.603 3.960 -0.002 0.000 0.257 30 G C 0.242 175.277 174.900 0.225 0.000 0.997 30 G CA 0.080 45.392 45.100 0.353 0.000 0.708 30 G HN 0.744 nan 8.290 nan 0.000 0.520 31 H N -0.195 118.947 119.070 0.120 0.000 3.004 31 H HA 0.518 5.073 4.556 -0.002 0.000 0.267 31 H C 0.705 176.018 175.328 -0.025 0.000 1.165 31 H CA -0.784 55.284 56.048 0.034 0.000 1.450 31 H CB 0.273 30.079 29.762 0.074 0.000 1.488 31 H HN 0.346 nan 8.280 nan 0.000 0.478 32 L N 5.545 126.535 121.223 -0.387 0.000 2.455 32 L HA 0.055 4.394 4.340 -0.002 0.000 0.272 32 L C -0.174 176.497 176.870 -0.331 0.000 1.174 32 L CA 0.519 55.193 54.840 -0.276 0.000 0.869 32 L CB 0.289 42.215 42.059 -0.222 0.000 1.130 32 L HN 0.855 nan 8.230 nan 0.000 0.474 33 L N 2.991 124.139 121.223 -0.125 0.000 2.269 33 L HA 0.271 4.610 4.340 -0.002 0.000 0.200 33 L C 0.795 177.635 176.870 -0.050 0.000 1.069 33 L CA 0.617 55.427 54.840 -0.049 0.000 0.804 33 L CB 0.006 42.092 42.059 0.045 0.000 0.987 33 L HN 0.774 nan 8.230 nan 0.000 0.468 34 T N -1.824 112.717 114.554 -0.022 0.000 2.885 34 T HA 0.225 4.574 4.350 -0.002 0.000 0.322 34 T C -0.252 174.386 174.700 -0.103 0.000 1.387 34 T CA -0.636 61.438 62.100 -0.043 0.000 1.041 34 T CB 1.626 70.511 68.868 0.028 0.000 1.287 34 T HN -0.038 nan 8.240 nan 0.000 0.491 35 K N 1.035 121.290 120.400 -0.241 0.000 2.379 35 K HA 0.171 4.490 4.320 -0.002 0.000 0.194 35 K C 0.993 177.537 176.600 -0.093 0.000 1.031 35 K CA -0.058 55.940 56.287 -0.481 0.000 1.037 35 K CB 0.336 32.449 32.500 -0.646 0.000 0.824 35 K HN 0.466 nan 8.250 nan 0.000 0.516 36 S N 1.834 117.542 115.700 0.014 0.000 2.572 36 S HA 0.086 4.555 4.470 -0.002 0.000 0.279 36 S C -1.834 172.897 174.600 0.218 0.000 1.341 36 S CA -1.261 56.995 58.200 0.093 0.000 1.043 36 S CB 0.768 64.008 63.200 0.067 0.000 0.887 36 S HN -0.079 nan 8.310 nan 0.000 0.516 37 P HA 0.103 nan 4.420 nan 0.000 0.236 37 P C 0.037 177.540 177.300 0.339 0.000 1.177 37 P CA 0.263 63.505 63.100 0.236 0.000 0.773 37 P CB 0.053 31.833 31.700 0.132 0.000 0.878 38 S N 0.077 115.907 115.700 0.217 0.000 2.513 38 S HA 0.189 4.658 4.470 -0.002 0.000 0.276 38 S C 1.060 175.602 174.600 -0.097 0.000 1.254 38 S CA -0.660 57.596 58.200 0.093 0.000 1.053 38 S CB 0.194 63.411 63.200 0.029 0.000 0.958 38 S HN -0.141 nan 8.310 nan 0.000 0.491 39 L N 5.941 127.025 121.223 -0.232 0.000 2.141 39 L HA 0.013 4.352 4.340 -0.002 0.000 0.209 39 L C 1.870 178.551 176.870 -0.316 0.000 1.094 39 L CA 1.752 56.271 54.840 -0.535 0.000 0.763 39 L CB -0.679 41.202 42.059 -0.298 0.000 0.908 39 L HN 0.701 nan 8.230 nan 0.000 0.437 40 N N 0.100 118.705 118.700 -0.159 0.000 2.142 40 N HA -0.127 4.612 4.740 -0.002 0.000 0.186 40 N C 1.845 177.300 175.510 -0.093 0.000 1.023 40 N CA 1.422 54.411 53.050 -0.102 0.000 0.852 40 N CB -0.303 38.151 38.487 -0.055 0.000 0.998 40 N HN 0.482 nan 8.380 nan 0.000 0.424 41 A N 1.553 124.326 122.820 -0.078 0.000 1.908 41 A HA -0.066 4.253 4.320 -0.002 0.000 0.218 41 A C 2.445 179.987 177.584 -0.070 0.000 1.181 41 A CA 2.035 54.043 52.037 -0.049 0.000 0.627 41 A CB -0.793 18.199 19.000 -0.013 0.000 0.818 41 A HN 0.346 nan 8.150 nan 0.000 0.445 42 A N -0.458 122.274 122.820 -0.147 0.000 1.902 42 A HA -0.165 4.154 4.320 -0.002 0.000 0.217 42 A C 2.126 179.639 177.584 -0.118 0.000 1.181 42 A CA 1.906 53.845 52.037 -0.163 0.000 0.623 42 A CB -0.430 18.299 19.000 -0.451 0.000 0.818 42 A HN 0.539 nan 8.150 nan 0.000 0.443 43 K N -0.467 119.847 120.400 -0.143 0.000 2.097 43 K HA -0.100 4.219 4.320 -0.002 0.000 0.205 43 K C 2.487 179.058 176.600 -0.049 0.000 1.050 43 K CA 1.342 57.576 56.287 -0.089 0.000 0.938 43 K CB -0.168 32.278 32.500 -0.090 0.000 0.718 43 K HN 0.485 nan 8.250 nan 0.000 0.442 44 S N 0.854 116.526 115.700 -0.047 0.000 2.345 44 S HA -0.148 4.321 4.470 -0.002 0.000 0.220 44 S C 1.795 176.386 174.600 -0.015 0.000 1.031 44 S CA 1.102 59.285 58.200 -0.027 0.000 0.996 44 S CB -0.120 63.065 63.200 -0.025 0.000 0.882 44 S HN 0.172 nan 8.310 nan 0.000 0.445 45 E N 1.094 121.286 120.200 -0.014 0.000 2.070 45 E HA -0.159 4.190 4.350 -0.002 0.000 0.197 45 E C 2.095 178.709 176.600 0.023 0.000 1.004 45 E CA 1.186 57.590 56.400 0.007 0.000 0.805 45 E CB -0.825 28.882 29.700 0.010 0.000 0.744 45 E HN 0.508 nan 8.360 nan 0.000 0.451 46 L N 1.955 123.187 121.223 0.014 0.000 2.012 46 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 46 L C 1.591 178.467 176.870 0.009 0.000 1.073 46 L CA 2.038 56.892 54.840 0.022 0.000 0.748 46 L CB -0.668 41.396 42.059 0.009 0.000 0.891 46 L HN -0.073 nan 8.230 nan 0.000 0.431 47 D N -0.331 120.069 120.400 -0.000 0.000 2.144 47 D HA -0.232 4.407 4.640 -0.002 0.000 0.199 47 D C 2.143 178.443 176.300 0.000 0.000 0.984 47 D CA 1.515 55.513 54.000 -0.002 0.000 0.834 47 D CB -0.077 40.719 40.800 -0.006 0.000 0.955 47 D HN 0.475 nan 8.370 nan 0.000 0.465 48 K N 0.729 121.131 120.400 0.004 0.000 2.097 48 K HA -0.053 4.266 4.320 -0.002 0.000 0.206 48 K C 1.883 178.489 176.600 0.009 0.000 1.049 48 K CA 1.318 57.608 56.287 0.006 0.000 0.933 48 K CB 0.005 32.511 32.500 0.009 0.000 0.717 48 K HN 0.015 nan 8.250 nan 0.000 0.442 49 A N 0.726 123.554 122.820 0.014 0.000 1.970 49 A HA 0.001 4.320 4.320 -0.002 0.000 0.216 49 A C 1.910 179.483 177.584 -0.019 0.000 1.170 49 A CA 0.859 52.899 52.037 0.005 0.000 0.645 49 A CB -0.194 18.820 19.000 0.023 0.000 0.816 49 A HN 0.299 nan 8.150 nan 0.000 0.447 50 I N -1.576 118.985 120.570 -0.015 0.000 2.867 50 I HA 0.131 4.300 4.170 -0.002 0.000 0.265 50 I C 1.795 177.907 176.117 -0.008 0.000 1.162 50 I CA 1.435 62.725 61.300 -0.016 0.000 1.471 50 I CB -1.318 36.676 38.000 -0.011 0.000 1.123 50 I HN 0.506 nan 8.210 nan 0.000 0.440 51 G N 2.593 111.390 108.800 -0.004 0.000 2.130 51 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.216 51 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.216 51 G C 0.373 175.272 174.900 -0.002 0.000 0.999 51 G CA 0.399 45.497 45.100 -0.002 0.000 0.686 51 G HN 0.591 nan 8.290 nan 0.000 0.515 52 R N -1.960 118.538 120.500 -0.002 0.000 2.766 52 R HA 0.565 4.904 4.340 -0.002 0.000 0.270 52 R C -1.143 175.156 176.300 -0.002 0.000 1.035 52 R CA -0.977 55.122 56.100 -0.002 0.000 0.911 52 R CB 0.189 30.488 30.300 -0.001 0.000 1.243 52 R HN -0.020 nan 8.270 nan 0.000 0.460 53 N N 0.149 118.848 118.700 -0.002 0.000 2.448 53 N HA 0.185 4.924 4.740 -0.002 0.000 0.250 53 N C -0.120 175.388 175.510 -0.002 0.000 1.136 53 N CA -0.234 52.814 53.050 -0.003 0.000 0.953 53 N CB 0.535 39.020 38.487 -0.003 0.000 1.251 53 N HN 0.496 nan 8.380 nan 0.000 0.502 54 C N 1.238 120.537 119.300 -0.002 0.000 2.538 54 C HA 0.177 4.636 4.460 -0.002 0.000 0.281 54 C C 1.236 176.227 174.990 0.000 0.000 1.320 54 C CA -0.044 58.975 59.018 0.001 0.000 1.714 54 C CB -1.106 26.636 27.740 0.002 0.000 2.095 54 C HN 0.950 nan 8.230 nan 0.000 0.497 55 N N -0.630 118.066 118.700 -0.005 0.000 2.815 55 N HA -0.101 4.638 4.740 -0.002 0.000 0.248 55 N C 0.546 176.053 175.510 -0.005 0.000 1.110 55 N CA 1.414 54.460 53.050 -0.007 0.000 0.699 55 N CB -1.356 37.129 38.487 -0.003 0.000 1.040 55 N HN 0.979 nan 8.380 nan 0.000 0.555 56 G N -2.387 106.408 108.800 -0.007 0.000 2.153 56 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.252 56 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.252 56 G C -0.080 174.835 174.900 0.026 0.000 0.994 56 G CA 0.504 45.604 45.100 0.001 0.000 0.698 56 G HN 0.991 nan 8.290 nan 0.000 0.521 57 V N 0.993 120.921 119.914 0.024 0.000 2.925 57 V HA 0.830 4.949 4.120 -0.002 0.000 0.311 57 V C 0.293 176.404 176.094 0.029 0.000 1.104 57 V CA -0.370 61.950 62.300 0.034 0.000 0.954 57 V CB 2.152 33.992 31.823 0.028 0.000 1.022 57 V HN 0.839 nan 8.190 nan 0.000 0.427 58 I N 0.160 120.751 120.570 0.036 0.000 3.174 58 I HA 0.863 5.032 4.170 -0.002 0.000 0.313 58 I C 0.082 176.216 176.117 0.028 0.000 1.155 58 I CA -0.645 60.672 61.300 0.029 0.000 0.977 58 I CB 2.497 40.515 38.000 0.030 0.000 1.248 58 I HN 0.675 nan 8.210 nan 0.000 0.453 59 T N -0.902 113.665 114.554 0.022 0.000 2.847 59 T HA 0.295 4.644 4.350 -0.002 0.000 0.279 59 T C 0.779 175.494 174.700 0.025 0.000 0.984 59 T CA -0.377 61.736 62.100 0.020 0.000 0.988 59 T CB 1.607 70.484 68.868 0.014 0.000 1.040 59 T HN 0.919 nan 8.240 nan 0.000 0.528 60 K N 0.148 120.561 120.400 0.023 0.000 2.097 60 K HA -0.160 4.159 4.320 -0.002 0.000 0.206 60 K C 1.469 178.088 176.600 0.032 0.000 1.049 60 K CA 1.876 58.179 56.287 0.027 0.000 0.933 60 K CB -0.409 32.102 32.500 0.019 0.000 0.717 60 K HN 0.667 nan 8.250 nan 0.000 0.442 61 D N 0.605 121.019 120.400 0.023 0.000 2.144 61 D HA -0.128 4.511 4.640 -0.002 0.000 0.199 61 D C 1.607 177.924 176.300 0.027 0.000 0.984 61 D CA 1.223 55.236 54.000 0.021 0.000 0.834 61 D CB 0.123 40.929 40.800 0.010 0.000 0.955 61 D HN 0.341 nan 8.370 nan 0.000 0.465 62 E N 0.097 120.310 120.200 0.023 0.000 2.106 62 E HA -0.101 4.248 4.350 -0.002 0.000 0.192 62 E C 2.084 178.703 176.600 0.031 0.000 0.984 62 E CA 0.884 57.295 56.400 0.018 0.000 0.806 62 E CB -0.056 29.650 29.700 0.010 0.000 0.750 62 E HN 0.233 nan 8.360 nan 0.000 0.458 63 A N 1.461 124.309 122.820 0.047 0.000 1.902 63 A HA -0.231 4.088 4.320 -0.002 0.000 0.217 63 A C 1.909 179.571 177.584 0.130 0.000 1.181 63 A CA 1.405 53.485 52.037 0.071 0.000 0.623 63 A CB -0.350 18.689 19.000 0.064 0.000 0.818 63 A HN 0.152 nan 8.150 nan 0.000 0.443 64 E N -0.551 119.728 120.200 0.132 0.000 2.106 64 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 64 E C 2.038 178.742 176.600 0.172 0.000 0.984 64 E CA 1.279 57.798 56.400 0.198 0.000 0.806 64 E CB -0.103 29.665 29.700 0.113 0.000 0.750 64 E HN 0.676 nan 8.360 nan 0.000 0.458 65 K N 1.304 121.761 120.400 0.095 0.000 2.026 65 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 65 K C 2.075 178.731 176.600 0.092 0.000 1.048 65 K CA 1.015 57.341 56.287 0.064 0.000 0.929 65 K CB -0.098 32.418 32.500 0.027 0.000 0.713 65 K HN 0.037 nan 8.250 nan 0.000 0.439 66 L N 0.120 121.390 121.223 0.078 0.000 2.042 66 L HA -0.174 4.165 4.340 -0.002 0.000 0.210 66 L C 2.465 179.491 176.870 0.259 0.000 1.076 66 L CA 1.026 55.891 54.840 0.040 0.000 0.749 66 L CB -0.547 41.423 42.059 -0.148 0.000 0.893 66 L HN 0.249 nan 8.230 nan 0.000 0.432 67 F N 1.541 121.588 119.950 0.161 0.000 2.102 67 F HA -0.204 4.322 4.527 -0.002 0.000 0.298 67 F C 2.431 178.439 175.800 0.347 0.000 1.105 67 F CA 1.435 59.612 58.000 0.294 0.000 1.239 67 F CB -0.636 38.521 39.000 0.261 0.000 0.991 67 F HN 0.116 nan 8.300 nan 0.000 0.474 68 N N 0.588 119.439 118.700 0.252 0.000 2.104 68 N HA -0.198 4.541 4.740 -0.002 0.000 0.190 68 N C 1.865 177.473 175.510 0.164 0.000 1.024 68 N CA 1.566 54.713 53.050 0.161 0.000 0.853 68 N CB -0.553 37.961 38.487 0.044 0.000 1.008 68 N HN 0.520 nan 8.380 nan 0.000 0.424 69 Q N 0.294 120.187 119.800 0.155 0.000 2.050 69 Q HA -0.113 4.226 4.340 -0.002 0.000 0.202 69 Q C 1.117 177.211 176.000 0.157 0.000 0.980 69 Q CA 1.173 57.052 55.803 0.126 0.000 0.840 69 Q CB -0.039 28.754 28.738 0.093 0.000 0.898 69 Q HN 0.358 nan 8.270 nan 0.000 0.424 70 D N -0.027 120.521 120.400 0.248 0.000 2.144 70 D HA -0.111 4.528 4.640 -0.002 0.000 0.200 70 D C 1.983 178.453 176.300 0.282 0.000 0.978 70 D CA 0.875 55.036 54.000 0.269 0.000 0.833 70 D CB -0.109 40.917 40.800 0.377 0.000 0.961 70 D HN 0.050 nan 8.370 nan 0.000 0.470 71 V N 0.956 121.031 119.914 0.268 0.000 2.358 71 V HA -0.212 3.907 4.120 -0.002 0.000 0.246 71 V C 2.095 178.210 176.094 0.034 0.000 1.047 71 V CA 1.723 64.070 62.300 0.077 0.000 1.035 71 V CB -0.421 31.186 31.823 -0.361 0.000 0.658 71 V HN 0.080 nan 8.190 nan 0.000 0.452 72 D N 0.366 120.803 120.400 0.062 0.000 2.117 72 D HA -0.151 4.488 4.640 -0.002 0.000 0.197 72 D C 2.138 178.455 176.300 0.030 0.000 0.987 72 D CA 1.487 55.513 54.000 0.044 0.000 0.829 72 D CB -0.151 40.685 40.800 0.060 0.000 0.961 72 D HN 0.355 nan 8.370 nan 0.000 0.460 73 A N 0.383 123.232 122.820 0.048 0.000 1.940 73 A HA -0.029 4.290 4.320 -0.002 0.000 0.219 73 A C 2.335 179.925 177.584 0.010 0.000 1.176 73 A CA 2.259 54.312 52.037 0.026 0.000 0.631 73 A CB -1.038 17.983 19.000 0.034 0.000 0.814 73 A HN 0.342 nan 8.150 nan 0.000 0.446 74 A N -0.644 122.196 122.820 0.034 0.000 1.855 74 A HA 0.038 4.357 4.320 -0.002 0.000 0.215 74 A C 2.231 179.800 177.584 -0.026 0.000 1.191 74 A CA 1.660 53.713 52.037 0.027 0.000 0.613 74 A CB -1.029 18.039 19.000 0.114 0.000 0.829 74 A HN 0.384 nan 8.150 nan 0.000 0.442 75 V N 0.234 120.124 119.914 -0.040 0.000 2.252 75 V HA -0.326 3.793 4.120 -0.002 0.000 0.249 75 V C 2.676 178.686 176.094 -0.140 0.000 1.056 75 V CA 2.456 64.687 62.300 -0.114 0.000 1.022 75 V CB -0.858 30.916 31.823 -0.081 0.000 0.641 75 V HN 0.531 nan 8.190 nan 0.000 0.445 76 R N -0.101 120.352 120.500 -0.078 0.000 2.096 76 R HA -0.116 4.223 4.340 -0.002 0.000 0.235 76 R C 2.453 178.709 176.300 -0.073 0.000 1.127 76 R CA 1.416 57.474 56.100 -0.070 0.000 0.968 76 R CB -0.804 29.474 30.300 -0.037 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.440 77 G N 1.127 109.890 108.800 -0.061 0.000 2.418 77 G HA2 -0.225 3.734 3.960 -0.002 0.000 0.217 77 G HA3 -0.225 3.734 3.960 -0.002 0.000 0.217 77 G C 1.441 176.297 174.900 -0.073 0.000 1.158 77 G CA 0.545 45.614 45.100 -0.053 0.000 0.771 77 G HN 0.157 nan 8.290 nan 0.000 0.545 78 I N 0.424 120.929 120.570 -0.108 0.000 2.163 78 I HA -0.152 4.017 4.170 -0.002 0.000 0.243 78 I C 2.654 178.676 176.117 -0.159 0.000 1.085 78 I CA 0.805 62.022 61.300 -0.138 0.000 1.347 78 I CB -0.182 37.681 38.000 -0.228 0.000 1.044 78 I HN 0.118 nan 8.210 nan 0.000 0.408 79 L N -0.099 120.999 121.223 -0.209 0.000 2.201 79 L HA -0.154 4.185 4.340 -0.002 0.000 0.212 79 L C 2.581 179.402 176.870 -0.082 0.000 1.105 79 L CA 1.074 55.815 54.840 -0.165 0.000 0.775 79 L CB -0.459 41.496 42.059 -0.172 0.000 0.913 79 L HN 0.183 nan 8.230 nan 0.000 0.440 80 R N -0.584 119.875 120.500 -0.069 0.000 2.210 80 R HA 0.021 4.360 4.340 -0.002 0.000 0.203 80 R C 0.825 177.107 176.300 -0.030 0.000 1.010 80 R CA -0.073 56.002 56.100 -0.041 0.000 1.008 80 R CB 0.063 30.341 30.300 -0.036 0.000 0.923 80 R HN 0.245 nan 8.270 nan 0.000 0.469 81 N N 0.769 119.449 118.700 -0.034 0.000 2.442 81 N HA 0.021 4.760 4.740 -0.002 0.000 0.265 81 N C 0.457 175.963 175.510 -0.007 0.000 1.138 81 N CA 0.113 53.152 53.050 -0.018 0.000 0.956 81 N CB 1.651 40.128 38.487 -0.017 0.000 1.067 81 N HN 0.076 nan 8.380 nan 0.000 0.474 82 A N 4.454 127.273 122.820 -0.002 0.000 2.019 82 A HA -0.149 4.170 4.320 -0.002 0.000 0.219 82 A C 1.849 179.439 177.584 0.010 0.000 1.164 82 A CA 1.462 53.501 52.037 0.003 0.000 0.644 82 A CB 0.032 19.033 19.000 0.002 0.000 0.805 82 A HN 0.671 nan 8.150 nan 0.000 0.449 83 K N -0.593 119.814 120.400 0.011 0.000 2.242 83 K HA 0.287 4.606 4.320 -0.002 0.000 0.200 83 K C 1.631 178.247 176.600 0.027 0.000 1.050 83 K CA 0.590 56.887 56.287 0.018 0.000 0.981 83 K CB -0.163 32.348 32.500 0.018 0.000 0.795 83 K HN 0.456 nan 8.250 nan 0.000 0.477 84 L N 0.394 121.633 121.223 0.026 0.000 2.162 84 L HA 0.055 4.394 4.340 -0.002 0.000 0.205 84 L C 2.334 179.246 176.870 0.070 0.000 1.086 84 L CA 0.731 55.597 54.840 0.043 0.000 0.778 84 L CB -0.307 41.766 42.059 0.024 0.000 0.928 84 L HN 0.093 nan 8.230 nan 0.000 0.446 85 K N 0.689 121.112 120.400 0.037 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.002 0.000 0.212 85 K C -0.564 176.103 176.600 0.111 0.000 1.050 85 K CA 1.863 58.181 56.287 0.052 0.000 0.927 85 K CB -0.722 31.787 32.500 0.015 0.000 0.714 85 K HN 0.186 nan 8.250 nan 0.000 0.447 86 P HA -0.094 nan 4.420 nan 0.000 0.217 86 P C 1.442 178.795 177.300 0.089 0.000 1.151 86 P CA 0.880 64.024 63.100 0.074 0.000 0.828 86 P CB 0.045 31.771 31.700 0.043 0.000 0.788 87 V N -1.013 118.959 119.914 0.095 0.000 2.295 87 V HA -0.271 3.848 4.120 -0.002 0.000 0.246 87 V C 2.410 178.584 176.094 0.134 0.000 1.049 87 V CA 1.755 64.111 62.300 0.092 0.000 1.024 87 V CB -1.476 30.390 31.823 0.072 0.000 0.648 87 V HN -0.002 nan 8.190 nan 0.000 0.447 88 Y N 1.492 121.817 120.300 0.042 0.000 2.097 88 Y HA -0.290 4.258 4.550 -0.003 0.000 0.282 88 Y C 2.490 178.417 175.900 0.046 0.000 1.152 88 Y CA 2.239 60.368 58.100 0.048 0.000 1.136 88 Y CB -0.327 38.154 38.460 0.034 0.000 0.975 88 Y HN 0.321 nan 8.280 nan 0.000 0.498 89 D N -0.849 119.701 120.400 0.249 0.000 2.218 89 D HA -0.164 4.475 4.640 -0.002 0.000 0.204 89 D C 2.326 178.659 176.300 0.054 0.000 0.976 89 D CA 1.563 55.651 54.000 0.147 0.000 0.853 89 D CB -0.508 40.369 40.800 0.128 0.000 0.939 89 D HN 0.481 nan 8.370 nan 0.000 0.481 90 S N -0.496 115.237 115.700 0.055 0.000 2.515 90 S HA -0.005 4.464 4.470 -0.002 0.000 0.231 90 S C 0.985 175.609 174.600 0.041 0.000 0.987 90 S CA -0.011 58.215 58.200 0.044 0.000 0.936 90 S CB -0.163 63.065 63.200 0.046 0.000 0.766 90 S HN 0.087 nan 8.310 nan 0.000 0.528 91 L N 2.363 123.578 121.223 -0.014 0.000 2.358 91 L HA 0.457 4.796 4.340 -0.002 0.000 0.268 91 L C 0.452 177.270 176.870 -0.086 0.000 1.032 91 L CA -1.150 53.681 54.840 -0.015 0.000 0.805 91 L CB 0.616 42.643 42.059 -0.053 0.000 1.253 91 L HN 0.283 nan 8.230 nan 0.000 0.452 92 D N 0.613 120.969 120.400 -0.073 0.000 2.398 92 D HA 0.087 4.726 4.640 -0.002 0.000 0.247 92 D C 0.781 176.979 176.300 -0.170 0.000 1.227 92 D CA -0.065 53.870 54.000 -0.108 0.000 0.980 92 D CB 1.404 42.136 40.800 -0.114 0.000 1.106 92 D HN 0.573 nan 8.370 nan 0.000 0.493 93 A N 0.771 123.508 122.820 -0.139 0.000 1.908 93 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 93 A C 2.399 179.869 177.584 -0.190 0.000 1.181 93 A CA 1.786 53.746 52.037 -0.128 0.000 0.627 93 A CB -0.942 18.032 19.000 -0.043 0.000 0.818 93 A HN 0.448 nan 8.150 nan 0.000 0.445 94 V N -0.012 119.727 119.914 -0.292 0.000 2.307 94 V HA -0.255 3.864 4.120 -0.002 0.000 0.245 94 V C 2.579 178.350 176.094 -0.539 0.000 1.045 94 V CA 2.193 64.156 62.300 -0.563 0.000 1.024 94 V CB -0.860 30.509 31.823 -0.756 0.000 0.651 94 V HN 0.523 nan 8.190 nan 0.000 0.449 95 R N -0.283 119.978 120.500 -0.399 0.000 2.152 95 R HA -0.097 4.242 4.340 -0.002 0.000 0.232 95 R C 2.501 178.685 176.300 -0.194 0.000 1.117 95 R CA 1.092 57.017 56.100 -0.291 0.000 0.981 95 R CB -0.322 29.899 30.300 -0.131 0.000 0.870 95 R HN 0.493 nan 8.270 nan 0.000 0.451 96 R N -0.092 120.262 120.500 -0.243 0.000 2.081 96 R HA -0.100 4.239 4.340 -0.002 0.000 0.235 96 R C 2.365 178.602 176.300 -0.105 0.000 1.131 96 R CA 1.456 57.381 56.100 -0.291 0.000 0.960 96 R CB -0.390 29.577 30.300 -0.556 0.000 0.856 96 R HN 0.239 nan 8.270 nan 0.000 0.436 97 C N 0.050 119.261 119.300 -0.148 0.000 2.422 97 C HA -0.076 4.383 4.460 -0.002 0.000 0.279 97 C C 2.873 177.771 174.990 -0.153 0.000 1.305 97 C CA 0.754 59.719 59.018 -0.089 0.000 1.757 97 C CB -0.926 26.799 27.740 -0.024 0.000 1.962 97 C HN 0.588 nan 8.230 nan 0.000 0.499 98 A N -0.103 122.514 122.820 -0.338 0.000 1.930 98 A HA -0.103 4.216 4.320 -0.002 0.000 0.217 98 A C 2.015 179.458 177.584 -0.236 0.000 1.175 98 A CA 1.406 53.121 52.037 -0.537 0.000 0.627 98 A CB -0.528 17.672 19.000 -1.333 0.000 0.815 98 A HN 0.494 nan 8.150 nan 0.000 0.443 99 L N -0.056 121.203 121.223 0.061 0.000 2.093 99 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 99 L C 2.169 179.125 176.870 0.143 0.000 1.085 99 L CA 1.543 56.543 54.840 0.266 0.000 0.755 99 L CB -0.363 41.894 42.059 0.329 0.000 0.904 99 L HN 0.428 nan 8.230 nan 0.000 0.435 100 I N -0.335 120.310 120.570 0.125 0.000 2.286 100 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 100 I C 2.349 178.518 176.117 0.087 0.000 1.115 100 I CA 1.254 62.614 61.300 0.101 0.000 1.392 100 I CB -0.610 37.433 38.000 0.073 0.000 1.065 100 I HN 0.435 nan 8.210 nan 0.000 0.418 101 N N 1.521 120.245 118.700 0.040 0.000 2.069 101 N HA -0.195 4.544 4.740 -0.002 0.000 0.191 101 N C 1.962 177.548 175.510 0.128 0.000 1.031 101 N CA 1.815 54.905 53.050 0.067 0.000 0.852 101 N CB -0.121 38.389 38.487 0.038 0.000 1.018 101 N HN 0.270 nan 8.380 nan 0.000 0.423 102 M N -0.023 119.603 119.600 0.044 0.000 2.108 102 M HA -0.137 4.342 4.480 -0.002 0.000 0.261 102 M C 2.226 178.492 176.300 -0.056 0.000 1.066 102 M CA 1.133 56.375 55.300 -0.098 0.000 1.107 102 M CB -0.193 32.221 32.600 -0.311 0.000 1.356 102 M HN -0.046 nan 8.290 nan 0.000 0.406 103 V N -0.172 119.746 119.914 0.007 0.000 2.407 103 V HA -0.268 3.851 4.120 -0.002 0.000 0.248 103 V C 2.095 178.238 176.094 0.082 0.000 1.055 103 V CA 1.810 64.121 62.300 0.019 0.000 1.049 103 V CB -0.766 31.074 31.823 0.029 0.000 0.662 103 V HN 0.376 nan 8.190 nan 0.000 0.455 104 F N 0.636 120.587 119.950 0.002 0.000 2.126 104 F HA -0.257 4.268 4.527 -0.002 0.000 0.299 104 F C 2.594 178.424 175.800 0.049 0.000 1.096 104 F CA 2.434 60.458 58.000 0.039 0.000 1.255 104 F CB -0.140 38.903 39.000 0.072 0.000 0.997 104 F HN 0.133 nan 8.300 nan 0.000 0.479 105 Q N 0.062 120.041 119.800 0.298 0.000 2.049 105 Q HA -0.171 4.168 4.340 -0.002 0.000 0.198 105 Q C 1.973 178.021 176.000 0.079 0.000 0.971 105 Q CA 1.907 57.839 55.803 0.216 0.000 0.833 105 Q CB -0.094 28.807 28.738 0.273 0.000 0.896 105 Q HN 0.624 nan 8.270 nan 0.000 0.434 106 M N -2.337 117.271 119.600 0.013 0.000 2.313 106 M HA 0.392 4.871 4.480 -0.002 0.000 0.273 106 M C 0.332 176.621 176.300 -0.019 0.000 1.049 106 M CA 0.570 55.867 55.300 -0.004 0.000 1.004 106 M CB 1.346 33.932 32.600 -0.023 0.000 1.461 106 M HN 0.109 nan 8.290 nan 0.000 0.514 107 G N 2.091 110.868 108.800 -0.039 0.000 2.716 107 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.686 107 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.686 107 G C -0.125 174.757 174.900 -0.030 0.000 1.337 107 G CA 0.075 45.150 45.100 -0.040 0.000 0.829 107 G HN 0.586 nan 8.290 nan 0.000 0.599 108 E N -0.243 119.942 120.200 -0.026 0.000 2.070 108 E HA -0.184 4.165 4.350 -0.002 0.000 0.197 108 E C 2.609 179.208 176.600 -0.002 0.000 1.004 108 E CA 2.286 58.676 56.400 -0.018 0.000 0.805 108 E CB -0.132 29.556 29.700 -0.020 0.000 0.744 108 E HN 0.671 nan 8.360 nan 0.000 0.451 109 T N -0.542 114.012 114.554 0.001 0.000 2.708 109 T HA -0.122 4.227 4.350 -0.002 0.000 0.266 109 T C 1.765 176.492 174.700 0.046 0.000 1.037 109 T CA 1.177 63.287 62.100 0.017 0.000 1.146 109 T CB -0.605 68.268 68.868 0.008 0.000 0.865 109 T HN 0.381 nan 8.240 nan 0.000 0.435 110 G N 0.879 109.709 108.800 0.050 0.000 2.408 110 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.217 110 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.217 110 G C 1.680 176.694 174.900 0.191 0.000 1.150 110 G CA 0.662 45.831 45.100 0.115 0.000 0.776 110 G HN 0.443 nan 8.290 nan 0.000 0.542 111 V N 1.500 121.436 119.914 0.037 0.000 2.453 111 V HA -0.062 4.057 4.120 -0.002 0.000 0.247 111 V C 3.271 179.431 176.094 0.111 0.000 1.048 111 V CA 1.681 63.943 62.300 -0.064 0.000 1.049 111 V CB -0.714 31.002 31.823 -0.178 0.000 0.672 111 V HN 0.438 nan 8.190 nan 0.000 0.457 112 A N 0.676 123.547 122.820 0.086 0.000 2.076 112 A HA -0.104 4.215 4.320 -0.002 0.000 0.220 112 A C 2.246 179.898 177.584 0.112 0.000 1.160 112 A CA 1.736 53.820 52.037 0.079 0.000 0.653 112 A CB -0.868 18.158 19.000 0.043 0.000 0.801 112 A HN 0.563 nan 8.150 nan 0.000 0.455 113 G N -2.128 106.772 108.800 0.168 0.000 2.813 113 G HA2 0.137 4.096 3.960 -0.002 0.000 0.209 113 G HA3 0.137 4.096 3.960 -0.002 0.000 0.209 113 G C 0.419 175.344 174.900 0.040 0.000 1.150 113 G CA -0.055 45.098 45.100 0.088 0.000 0.785 113 G HN 0.381 nan 8.290 nan 0.000 0.535 114 F N 2.324 122.253 119.950 -0.034 0.000 2.859 114 F HA 0.197 4.722 4.527 -0.003 0.000 0.315 114 F C 2.077 177.855 175.800 -0.038 0.000 1.207 114 F CA -0.252 57.727 58.000 -0.035 0.000 1.370 114 F CB -0.616 38.346 39.000 -0.064 0.000 1.314 114 F HN -0.060 nan 8.300 nan 0.000 0.555 115 T N -0.574 114.017 114.554 0.062 0.000 2.649 115 T HA -0.283 4.066 4.350 -0.002 0.000 0.268 115 T C 1.999 176.710 174.700 0.019 0.000 1.036 115 T CA 1.950 64.069 62.100 0.030 0.000 1.157 115 T CB -0.098 68.771 68.868 0.000 0.000 0.861 115 T HN 0.350 nan 8.240 nan 0.000 0.445 116 N N 0.803 119.507 118.700 0.007 0.000 2.135 116 N HA 0.006 4.745 4.740 -0.002 0.000 0.186 116 N C 2.270 177.784 175.510 0.007 0.000 1.027 116 N CA 1.024 54.073 53.050 -0.003 0.000 0.849 116 N CB -0.691 37.785 38.487 -0.018 0.000 1.002 116 N HN 0.265 nan 8.380 nan 0.000 0.425 117 S N 1.530 117.259 115.700 0.048 0.000 2.370 117 S HA -0.023 4.446 4.470 -0.002 0.000 0.226 117 S C 2.148 176.729 174.600 -0.032 0.000 1.033 117 S CA 0.751 58.974 58.200 0.038 0.000 1.011 117 S CB -0.348 62.939 63.200 0.145 0.000 0.852 117 S HN 0.236 nan 8.310 nan 0.000 0.457 118 L N 0.928 122.148 121.223 -0.005 0.000 2.012 118 L HA -0.142 4.197 4.340 -0.002 0.000 0.210 118 L C 2.763 179.607 176.870 -0.042 0.000 1.073 118 L CA 1.507 56.328 54.840 -0.033 0.000 0.748 118 L CB -0.524 41.540 42.059 0.008 0.000 0.891 118 L HN 0.264 nan 8.230 nan 0.000 0.431 119 R N 0.195 120.675 120.500 -0.032 0.000 2.105 119 R HA -0.178 4.161 4.340 -0.002 0.000 0.239 119 R C 2.303 178.557 176.300 -0.076 0.000 1.135 119 R CA 1.580 57.654 56.100 -0.044 0.000 0.967 119 R CB -0.138 30.140 30.300 -0.035 0.000 0.861 119 R HN 0.318 nan 8.270 nan 0.000 0.442 120 M N 0.198 119.748 119.600 -0.083 0.000 2.175 120 M HA -0.130 4.349 4.480 -0.002 0.000 0.264 120 M C 2.127 178.317 176.300 -0.183 0.000 1.063 120 M CA 1.339 56.563 55.300 -0.125 0.000 1.119 120 M CB -0.014 32.529 32.600 -0.095 0.000 1.377 120 M HN 0.181 nan 8.290 nan 0.000 0.415 121 L N -0.471 120.671 121.223 -0.136 0.000 2.093 121 L HA -0.203 4.136 4.340 -0.002 0.000 0.208 121 L C 2.563 179.362 176.870 -0.120 0.000 1.085 121 L CA 1.212 55.990 54.840 -0.104 0.000 0.755 121 L CB -0.556 41.453 42.059 -0.083 0.000 0.904 121 L HN 0.364 nan 8.230 nan 0.000 0.435 122 Q N 0.055 119.800 119.800 -0.091 0.000 2.124 122 Q HA -0.241 4.098 4.340 -0.002 0.000 0.202 122 Q C 1.981 177.907 176.000 -0.124 0.000 0.977 122 Q CA 1.471 57.233 55.803 -0.067 0.000 0.850 122 Q CB 0.090 28.804 28.738 -0.040 0.000 0.901 122 Q HN 0.520 nan 8.270 nan 0.000 0.429 123 Q N -0.214 119.476 119.800 -0.183 0.000 2.444 123 Q HA 0.011 4.350 4.340 -0.002 0.000 0.206 123 Q C -0.400 175.381 176.000 -0.364 0.000 0.948 123 Q CA 0.274 55.950 55.803 -0.211 0.000 0.946 123 Q CB 0.424 29.056 28.738 -0.177 0.000 1.027 123 Q HN 0.226 nan 8.270 nan 0.000 0.513 124 K N 0.032 120.065 120.400 -0.612 0.000 3.230 124 K HA -0.198 4.121 4.320 -0.002 0.000 0.285 124 K C -0.602 175.152 176.600 -1.411 0.000 1.196 124 K CA 0.529 56.041 56.287 -1.291 0.000 0.838 124 K CB -1.307 30.792 32.500 -0.668 0.000 1.262 124 K HN 0.230 nan 8.250 nan 0.000 0.492 125 R N 0.479 120.457 120.500 -0.870 0.000 3.657 125 R HA 0.091 4.430 4.340 -0.002 0.000 0.220 125 R C 0.786 176.869 176.300 -0.361 0.000 1.548 125 R CA -0.303 55.490 56.100 -0.511 0.000 1.465 125 R CB -0.253 29.882 30.300 -0.274 0.000 1.330 125 R HN 0.264 nan 8.270 nan 0.000 0.707 126 W N 0.798 122.097 121.300 -0.001 0.000 2.315 126 W HA -0.240 4.419 4.660 -0.000 0.000 0.323 126 W C 1.286 177.818 176.519 0.021 0.000 1.233 126 W CA 0.768 58.123 57.345 0.015 0.000 1.267 126 W CB -0.186 29.291 29.460 0.029 0.000 1.160 126 W HN 0.363 nan 8.180 nan 0.000 0.474 127 D N 0.059 120.589 120.400 0.217 0.000 2.144 127 D HA -0.151 4.488 4.640 -0.002 0.000 0.199 127 D C 1.796 178.143 176.300 0.079 0.000 0.984 127 D CA 1.657 55.737 54.000 0.134 0.000 0.834 127 D CB -0.579 40.277 40.800 0.093 0.000 0.955 127 D HN 0.320 nan 8.370 nan 0.000 0.465 128 E N 0.630 120.851 120.200 0.035 0.000 2.051 128 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 128 E C 2.135 178.747 176.600 0.020 0.000 0.991 128 E CA 1.107 57.512 56.400 0.007 0.000 0.799 128 E CB -0.137 29.544 29.700 -0.031 0.000 0.748 128 E HN 0.225 nan 8.360 nan 0.000 0.449 129 A N 1.490 124.326 122.820 0.026 0.000 1.940 129 A HA -0.141 4.178 4.320 -0.002 0.000 0.219 129 A C 2.389 180.023 177.584 0.083 0.000 1.176 129 A CA 1.701 53.757 52.037 0.032 0.000 0.631 129 A CB -0.680 18.329 19.000 0.016 0.000 0.814 129 A HN 0.296 nan 8.150 nan 0.000 0.446 130 A N -0.334 122.562 122.820 0.126 0.000 1.902 130 A HA -0.167 4.152 4.320 -0.002 0.000 0.217 130 A C 1.954 179.589 177.584 0.086 0.000 1.181 130 A CA 1.626 53.752 52.037 0.149 0.000 0.623 130 A CB -0.464 18.632 19.000 0.159 0.000 0.818 130 A HN 0.632 nan 8.150 nan 0.000 0.443 131 E N -0.526 119.702 120.200 0.047 0.000 2.107 131 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 131 E C 1.990 178.587 176.600 -0.005 0.000 0.982 131 E CA 0.770 57.168 56.400 -0.004 0.000 0.809 131 E CB -0.211 29.485 29.700 -0.006 0.000 0.756 131 E HN 0.681 nan 8.360 nan 0.000 0.459 132 N N 1.108 119.825 118.700 0.029 0.000 2.120 132 N HA -0.154 4.585 4.740 -0.002 0.000 0.188 132 N C 1.995 177.566 175.510 0.102 0.000 1.024 132 N CA 0.800 53.874 53.050 0.039 0.000 0.852 132 N CB 0.000 38.508 38.487 0.035 0.000 1.003 132 N HN 0.132 nan 8.380 nan 0.000 0.424 133 L N 0.890 122.220 121.223 0.178 0.000 2.131 133 L HA -0.124 4.215 4.340 -0.002 0.000 0.210 133 L C 2.578 179.654 176.870 0.343 0.000 1.092 133 L CA 1.163 56.229 54.840 0.377 0.000 0.759 133 L CB -0.394 41.945 42.059 0.467 0.000 0.903 133 L HN 0.183 nan 8.230 nan 0.000 0.435 134 A N -0.269 122.571 122.820 0.032 0.000 2.067 134 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 134 A C 1.344 178.744 177.584 -0.307 0.000 1.158 134 A CA 0.926 52.709 52.037 -0.423 0.000 0.661 134 A CB -0.299 18.285 19.000 -0.693 0.000 0.801 134 A HN 0.291 nan 8.150 nan 0.000 0.452 135 K N 1.731 122.086 120.400 -0.075 0.000 2.307 135 K HA 0.262 4.581 4.320 -0.002 0.000 0.240 135 K C -0.632 176.007 176.600 0.065 0.000 1.214 135 K CA 0.280 56.555 56.287 -0.021 0.000 1.149 135 K CB -0.146 32.340 32.500 -0.025 0.000 1.668 135 K HN 0.504 nan 8.250 nan 0.000 0.314 136 S N -1.028 114.768 115.700 0.160 0.000 2.565 136 S HA 0.273 4.742 4.470 -0.002 0.000 0.269 136 S C 0.531 175.301 174.600 0.283 0.000 1.153 136 S CA -1.203 57.133 58.200 0.226 0.000 0.835 136 S CB 1.880 65.340 63.200 0.434 0.000 1.122 136 S HN 0.499 nan 8.310 nan 0.000 0.462 137 R N -0.054 120.588 120.500 0.236 0.000 2.096 137 R HA -0.154 4.185 4.340 -0.002 0.000 0.240 137 R C 1.944 178.426 176.300 0.303 0.000 1.139 137 R CA 2.353 58.586 56.100 0.221 0.000 0.952 137 R CB -0.586 29.827 30.300 0.188 0.000 0.854 137 R HN 0.786 nan 8.270 nan 0.000 0.436 138 W N 0.693 122.127 121.300 0.223 0.000 2.290 138 W HA -0.343 4.317 4.660 -0.000 0.000 0.323 138 W C 1.937 178.588 176.519 0.219 0.000 1.260 138 W CA 2.123 59.612 57.345 0.241 0.000 1.266 138 W CB -1.127 28.547 29.460 0.357 0.000 1.149 138 W HN 0.256 nan 8.180 nan 0.000 0.482 139 Y N 1.522 121.813 120.300 -0.015 0.000 2.145 139 Y HA -0.255 4.294 4.550 -0.001 0.000 0.286 139 Y C 2.240 178.044 175.900 -0.161 0.000 1.145 139 Y CA 2.798 60.720 58.100 -0.296 0.000 1.148 139 Y CB -1.077 37.326 38.460 -0.095 0.000 0.981 139 Y HN 0.064 nan 8.280 nan 0.000 0.507 140 N N -0.669 118.093 118.700 0.104 0.000 2.309 140 N HA -0.171 4.568 4.740 -0.002 0.000 0.182 140 N C 1.594 177.064 175.510 -0.066 0.000 1.018 140 N CA 1.229 54.290 53.050 0.018 0.000 0.876 140 N CB -0.030 38.525 38.487 0.114 0.000 0.972 140 N HN 0.385 nan 8.380 nan 0.000 0.434 141 Q N -0.619 119.159 119.800 -0.038 0.000 2.250 141 Q HA 0.062 4.401 4.340 -0.002 0.000 0.200 141 Q C 0.556 176.500 176.000 -0.093 0.000 0.941 141 Q CA 1.010 56.792 55.803 -0.034 0.000 0.872 141 Q CB 0.211 28.972 28.738 0.038 0.000 0.965 141 Q HN 0.415 nan 8.270 nan 0.000 0.480 142 T N -2.205 112.245 114.554 -0.173 0.000 3.504 142 T HA 0.295 4.644 4.350 -0.002 0.000 0.286 142 T C -2.372 172.091 174.700 -0.394 0.000 1.530 142 T CA -1.591 60.385 62.100 -0.207 0.000 1.652 142 T CB 1.241 70.057 68.868 -0.088 0.000 0.895 142 T HN -0.152 nan 8.240 nan 0.000 0.674 143 P HA -0.132 nan 4.420 nan 0.000 0.215 143 P C 1.376 178.393 177.300 -0.472 0.000 1.157 143 P CA 1.253 63.942 63.100 -0.685 0.000 0.874 143 P CB 0.171 31.534 31.700 -0.561 0.000 0.790 144 N N -0.501 118.024 118.700 -0.291 0.000 2.142 144 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 144 N C 1.995 177.393 175.510 -0.186 0.000 1.023 144 N CA 0.957 53.884 53.050 -0.206 0.000 0.852 144 N CB -0.689 37.711 38.487 -0.146 0.000 0.998 144 N HN 0.193 nan 8.380 nan 0.000 0.424 145 R N 1.059 121.461 120.500 -0.162 0.000 2.066 145 R HA -0.015 4.324 4.340 -0.002 0.000 0.232 145 R C 2.100 178.331 176.300 -0.114 0.000 1.131 145 R CA 1.464 57.516 56.100 -0.080 0.000 0.955 145 R CB -0.320 29.989 30.300 0.014 0.000 0.851 145 R HN 0.125 nan 8.270 nan 0.000 0.432 146 A N 1.615 124.217 122.820 -0.363 0.000 1.903 146 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 146 A C 2.042 179.471 177.584 -0.258 0.000 1.191 146 A CA 2.041 53.656 52.037 -0.703 0.000 0.638 146 A CB -0.521 17.788 19.000 -1.153 0.000 0.823 146 A HN 0.442 nan 8.150 nan 0.000 0.451 147 K N -0.895 119.401 120.400 -0.174 0.000 2.097 147 K HA -0.133 4.186 4.320 -0.002 0.000 0.206 147 K C 2.325 178.913 176.600 -0.020 0.000 1.049 147 K CA 1.365 57.638 56.287 -0.024 0.000 0.933 147 K CB -0.208 32.267 32.500 -0.042 0.000 0.717 147 K HN 0.420 nan 8.250 nan 0.000 0.442 148 R N 0.581 121.030 120.500 -0.086 0.000 2.073 148 R HA -0.102 4.237 4.340 -0.002 0.000 0.234 148 R C 2.361 178.693 176.300 0.053 0.000 1.134 148 R CA 1.301 57.311 56.100 -0.150 0.000 0.952 148 R CB -0.439 29.609 30.300 -0.421 0.000 0.850 148 R HN 0.007 nan 8.270 nan 0.000 0.433 149 V N 1.367 121.381 119.914 0.166 0.000 2.343 149 V HA -0.229 3.890 4.120 -0.002 0.000 0.247 149 V C 2.248 178.437 176.094 0.158 0.000 1.051 149 V CA 1.669 64.088 62.300 0.200 0.000 1.036 149 V CB -0.372 31.692 31.823 0.402 0.000 0.654 149 V HN 0.289 nan 8.190 nan 0.000 0.451 150 I N -0.056 120.693 120.570 0.299 0.000 2.286 150 I HA -0.227 3.942 4.170 -0.002 0.000 0.248 150 I C 2.493 178.747 176.117 0.228 0.000 1.115 150 I CA 1.733 63.253 61.300 0.367 0.000 1.392 150 I CB -0.597 37.601 38.000 0.330 0.000 1.065 150 I HN 0.304 nan 8.210 nan 0.000 0.418 151 T N -0.035 114.588 114.554 0.116 0.000 2.821 151 T HA -0.135 4.214 4.350 -0.002 0.000 0.267 151 T C 1.905 176.608 174.700 0.005 0.000 1.046 151 T CA 1.853 63.989 62.100 0.060 0.000 1.139 151 T CB -0.269 68.614 68.868 0.024 0.000 0.871 151 T HN 0.373 nan 8.240 nan 0.000 0.454 152 T N 1.799 116.331 114.554 -0.036 0.000 2.720 152 T HA -0.071 4.278 4.350 -0.002 0.000 0.268 152 T C 1.531 176.080 174.700 -0.252 0.000 1.037 152 T CA 1.100 63.084 62.100 -0.194 0.000 1.144 152 T CB -0.460 68.265 68.868 -0.239 0.000 0.864 152 T HN 0.263 nan 8.240 nan 0.000 0.444 153 F N 1.136 121.037 119.950 -0.081 0.000 2.146 153 F HA 0.121 4.648 4.527 -0.001 0.000 0.298 153 F C 2.594 178.301 175.800 -0.155 0.000 1.096 153 F CA 0.529 58.470 58.000 -0.099 0.000 1.275 153 F CB -0.473 38.569 39.000 0.071 0.000 1.008 153 F HN -0.025 nan 8.300 nan 0.000 0.480 154 R N -0.161 120.430 120.500 0.151 0.000 2.075 154 R HA -0.141 4.198 4.340 -0.002 0.000 0.232 154 R C 2.243 178.490 176.300 -0.089 0.000 1.126 154 R CA 2.058 58.226 56.100 0.113 0.000 0.963 154 R CB -0.384 29.994 30.300 0.131 0.000 0.858 154 R HN 0.433 nan 8.270 nan 0.000 0.435 155 T N -4.531 109.938 114.554 -0.142 0.000 3.039 155 T HA 0.168 4.517 4.350 -0.002 0.000 0.250 155 T C 1.316 175.828 174.700 -0.312 0.000 1.052 155 T CA 0.798 62.784 62.100 -0.190 0.000 1.125 155 T CB 0.591 69.399 68.868 -0.100 0.000 0.908 155 T HN 0.391 nan 8.240 nan 0.000 0.473 156 G N 1.476 110.045 108.800 -0.384 0.000 2.143 156 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.249 156 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.249 156 G C 0.268 174.940 174.900 -0.379 0.000 0.981 156 G CA 0.782 45.622 45.100 -0.433 0.000 0.665 156 G HN 1.276 nan 8.290 nan 0.000 0.528 157 T N -4.424 109.936 114.554 -0.322 0.000 2.910 157 T HA 0.594 4.943 4.350 -0.002 0.000 0.287 157 T C 0.404 174.944 174.700 -0.266 0.000 1.050 157 T CA -0.421 61.525 62.100 -0.257 0.000 1.011 157 T CB 1.445 70.265 68.868 -0.080 0.000 1.195 157 T HN 0.288 nan 8.240 nan 0.000 0.540 158 W N 0.089 121.386 121.300 -0.004 0.000 3.330 158 W HA 0.243 4.902 4.660 -0.001 0.000 0.348 158 W C 0.904 177.482 176.519 0.098 0.000 1.205 158 W CA -0.534 56.842 57.345 0.052 0.000 1.841 158 W CB 0.049 29.517 29.460 0.015 0.000 1.084 158 W HN 0.749 nan 8.180 nan 0.000 0.665 159 D N 0.981 121.512 120.400 0.218 0.000 2.149 159 D HA -0.262 4.377 4.640 -0.002 0.000 0.194 159 D C 2.266 178.639 176.300 0.121 0.000 1.001 159 D CA 2.006 56.090 54.000 0.140 0.000 0.849 159 D CB -0.619 40.220 40.800 0.065 0.000 0.939 159 D HN 0.151 nan 8.370 nan 0.000 0.449 160 A N -0.433 122.454 122.820 0.112 0.000 2.024 160 A HA -0.190 4.129 4.320 -0.002 0.000 0.220 160 A C 1.518 179.014 177.584 -0.146 0.000 1.164 160 A CA 1.101 53.112 52.037 -0.044 0.000 0.643 160 A CB -0.753 18.170 19.000 -0.129 0.000 0.806 160 A HN 0.330 nan 8.150 nan 0.000 0.451 161 Y N -0.387 119.983 120.300 0.117 0.000 2.457 161 Y HA 0.238 4.787 4.550 -0.002 0.000 0.263 161 Y C 1.030 176.960 175.900 0.050 0.000 1.164 161 Y CA 0.136 58.292 58.100 0.093 0.000 1.274 161 Y CB 0.126 38.668 38.460 0.136 0.000 1.097 161 Y HN 0.172 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.496 120.400 0.160 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543