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 1qth_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAMLI 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 0.000 175.856 176.300 -0.740 0.000 1.140 1 M CA 0.000 54.988 55.300 -0.520 0.000 0.988 1 M CB 0.000 32.177 32.600 -0.704 0.000 1.302 2 N N 2.864 121.260 118.700 -0.506 0.000 3.379 2 N HA 0.452 5.192 4.740 0.001 0.000 0.350 2 N C 0.498 175.840 175.510 -0.280 0.000 1.553 2 N CA -0.796 51.996 53.050 -0.430 0.000 0.712 2 N CB 0.303 38.723 38.487 -0.111 0.000 1.880 2 N HN 0.694 nan 8.380 nan 0.000 0.648 3 I N -0.691 119.891 120.570 0.019 0.000 2.399 3 I HA -0.214 3.956 4.170 0.001 0.000 0.254 3 I C 1.668 177.897 176.117 0.187 0.000 1.146 3 I CA 1.346 62.732 61.300 0.144 0.000 1.412 3 I CB -0.105 37.997 38.000 0.169 0.000 1.076 3 I HN 0.459 nan 8.210 nan 0.000 0.432 4 F N 1.730 121.702 119.950 0.037 0.000 2.084 4 F HA -0.176 4.352 4.527 0.002 0.000 0.296 4 F C 2.430 178.101 175.800 -0.215 0.000 1.111 4 F CA 1.829 59.766 58.000 -0.105 0.000 1.224 4 F CB -0.462 38.486 39.000 -0.086 0.000 0.991 4 F HN 0.080 nan 8.300 nan 0.000 0.471 5 E N 0.286 120.295 120.200 -0.317 0.000 2.150 5 E HA -0.235 4.115 4.350 0.001 0.000 0.193 5 E C 2.309 178.707 176.600 -0.337 0.000 0.985 5 E CA 1.370 57.525 56.400 -0.409 0.000 0.814 5 E CB -0.686 28.840 29.700 -0.289 0.000 0.752 5 E HN 0.573 nan 8.360 nan 0.000 0.466 6 M N 0.406 119.818 119.600 -0.313 0.000 2.099 6 M HA -0.118 4.362 4.480 0.001 0.000 0.262 6 M C 2.012 178.201 176.300 -0.185 0.000 1.067 6 M CA 1.345 56.461 55.300 -0.307 0.000 1.124 6 M CB -0.063 32.434 32.600 -0.172 0.000 1.353 6 M HN 0.029 nan 8.290 nan 0.000 0.410 7 L N -0.170 120.940 121.223 -0.187 0.000 2.056 7 L HA -0.162 4.179 4.340 0.001 0.000 0.207 7 L C 2.893 179.617 176.870 -0.243 0.000 1.078 7 L CA 1.268 56.006 54.840 -0.171 0.000 0.749 7 L CB -1.051 40.938 42.059 -0.118 0.000 0.901 7 L HN 0.472 nan 8.230 nan 0.000 0.433 8 R N 1.226 121.438 120.500 -0.479 0.000 2.094 8 R HA -0.206 4.135 4.340 0.001 0.000 0.239 8 R C 2.237 178.419 176.300 -0.197 0.000 1.137 8 R CA 1.823 57.656 56.100 -0.444 0.000 0.943 8 R CB -0.380 29.543 30.300 -0.628 0.000 0.850 8 R HN 0.303 nan 8.270 nan 0.000 0.433 9 I N 0.889 121.378 120.570 -0.136 0.000 2.179 9 I HA -0.279 3.892 4.170 0.001 0.000 0.242 9 I C 1.901 178.060 176.117 0.070 0.000 1.088 9 I CA 1.509 62.813 61.300 0.007 0.000 1.357 9 I CB -0.337 37.751 38.000 0.146 0.000 1.051 9 I HN 0.205 nan 8.210 nan 0.000 0.409 10 D N 0.265 120.730 120.400 0.109 0.000 2.110 10 D HA -0.114 4.527 4.640 0.001 0.000 0.202 10 D C 2.236 178.619 176.300 0.138 0.000 0.975 10 D CA 1.061 55.155 54.000 0.157 0.000 0.839 10 D CB -0.091 40.837 40.800 0.214 0.000 0.996 10 D HN 0.201 nan 8.370 nan 0.000 0.464 11 E N 0.176 120.455 120.200 0.131 0.000 2.230 11 E HA 0.170 4.520 4.350 0.001 0.000 0.192 11 E C 1.296 177.992 176.600 0.159 0.000 0.987 11 E CA 0.687 57.202 56.400 0.193 0.000 0.841 11 E CB 0.211 30.084 29.700 0.289 0.000 0.783 11 E HN 0.251 nan 8.360 nan 0.000 0.481 12 G N 1.265 110.098 108.800 0.055 0.000 2.760 12 G HA2 -0.188 3.773 3.960 0.001 0.000 0.246 12 G HA3 -0.188 3.773 3.960 0.001 0.000 0.246 12 G C -0.830 174.072 174.900 0.004 0.000 1.359 12 G CA -0.159 44.941 45.100 0.000 0.000 0.861 12 G HN 0.275 nan 8.290 nan 0.000 0.541 13 L N -1.143 120.058 121.223 -0.036 0.000 2.493 13 L HA 0.966 5.306 4.340 0.001 0.000 0.265 13 L C -0.412 176.457 176.870 -0.002 0.000 0.954 13 L CA -0.801 54.050 54.840 0.017 0.000 0.844 13 L CB 2.021 44.062 42.059 -0.029 0.000 1.302 13 L HN 0.933 nan 8.230 nan 0.000 0.405 14 R N 4.609 125.188 120.500 0.132 0.000 2.535 14 R HA 0.440 4.780 4.340 0.001 0.000 0.274 14 R C -0.159 176.272 176.300 0.218 0.000 1.090 14 R CA -0.681 55.471 56.100 0.087 0.000 0.930 14 R CB 2.032 32.182 30.300 -0.251 0.000 1.223 14 R HN 0.845 nan 8.270 nan 0.000 0.441 15 L N 1.066 122.366 121.223 0.129 0.000 2.509 15 L HA 0.175 4.516 4.340 0.001 0.000 0.222 15 L C 0.532 177.475 176.870 0.122 0.000 1.123 15 L CA 0.958 55.867 54.840 0.115 0.000 0.856 15 L CB -0.125 41.977 42.059 0.071 0.000 0.985 15 L HN 0.263 nan 8.230 nan 0.000 0.456 16 K N 0.279 120.776 120.400 0.161 0.000 2.221 16 K HA 0.486 4.806 4.320 0.001 0.000 0.243 16 K C -0.310 176.420 176.600 0.216 0.000 0.968 16 K CA -1.007 55.367 56.287 0.146 0.000 0.846 16 K CB 2.621 35.188 32.500 0.111 0.000 1.141 16 K HN -0.136 nan 8.250 nan 0.000 0.434 17 I N 2.856 123.503 120.570 0.129 0.000 2.775 17 I HA -0.120 4.050 4.170 0.001 0.000 0.290 17 I C -0.348 175.906 176.117 0.228 0.000 1.203 17 I CA 0.621 61.986 61.300 0.109 0.000 1.433 17 I CB -0.112 37.894 38.000 0.009 0.000 1.354 17 I HN 0.527 nan 8.210 nan 0.000 0.579 18 Y N 4.380 124.785 120.300 0.174 0.000 2.625 18 Y HA 0.583 5.133 4.550 0.000 0.000 0.338 18 Y C -1.014 175.025 175.900 0.232 0.000 1.123 18 Y CA -1.636 56.573 58.100 0.182 0.000 1.046 18 Y CB 0.939 39.467 38.460 0.113 0.000 1.299 18 Y HN 0.352 nan 8.280 nan 0.000 0.464 19 K N 2.335 122.941 120.400 0.342 0.000 2.235 19 K HA 0.281 4.602 4.320 0.001 0.000 0.266 19 K C -0.804 175.906 176.600 0.182 0.000 0.980 19 K CA -0.663 55.708 56.287 0.140 0.000 0.849 19 K CB 0.784 33.319 32.500 0.058 0.000 1.098 19 K HN 0.879 nan 8.250 nan 0.000 0.445 20 D N 2.018 122.474 120.400 0.094 0.000 2.376 20 D HA -0.046 4.594 4.640 0.001 0.000 0.268 20 D C 0.778 177.097 176.300 0.031 0.000 1.252 20 D CA -0.058 54.019 54.000 0.127 0.000 1.041 20 D CB 0.077 40.956 40.800 0.133 0.000 1.109 20 D HN 0.561 nan 8.370 nan 0.000 0.552 21 T N -2.425 112.144 114.554 0.025 0.000 3.055 21 T HA -0.043 4.307 4.350 0.001 0.000 0.265 21 T C 1.123 175.767 174.700 -0.095 0.000 1.111 21 T CA 0.505 62.592 62.100 -0.020 0.000 1.118 21 T CB -0.132 68.738 68.868 0.004 0.000 0.909 21 T HN 0.343 nan 8.240 nan 0.000 0.501 22 E N 1.324 121.429 120.200 -0.159 0.000 2.170 22 E HA 0.192 4.543 4.350 0.001 0.000 0.191 22 E C 1.985 178.291 176.600 -0.490 0.000 0.981 22 E CA 0.925 57.119 56.400 -0.343 0.000 0.830 22 E CB -0.450 28.919 29.700 -0.552 0.000 0.775 22 E HN 0.667 nan 8.360 nan 0.000 0.470 23 G N -0.066 108.484 108.800 -0.416 0.000 2.296 23 G HA2 -0.207 3.753 3.960 0.001 0.000 0.188 23 G HA3 -0.207 3.753 3.960 0.001 0.000 0.188 23 G C 0.048 174.702 174.900 -0.410 0.000 1.000 23 G CA -0.215 44.660 45.100 -0.377 0.000 0.672 23 G HN 0.227 nan 8.290 nan 0.000 0.483 24 Y N 0.380 120.555 120.300 -0.207 0.000 2.426 24 Y HA 0.435 4.986 4.550 0.001 0.000 0.344 24 Y C 0.943 176.675 175.900 -0.280 0.000 1.256 24 Y CA -0.604 57.340 58.100 -0.260 0.000 1.451 24 Y CB 0.305 38.688 38.460 -0.128 0.000 1.342 24 Y HN 0.204 nan 8.280 nan 0.000 0.600 25 Y N 0.513 120.896 120.300 0.140 0.000 2.359 25 Y HA 0.361 4.912 4.550 0.001 0.000 0.334 25 Y C 0.310 176.166 175.900 -0.075 0.000 1.058 25 Y CA -0.478 57.631 58.100 0.015 0.000 1.244 25 Y CB 0.447 38.914 38.460 0.012 0.000 1.187 25 Y HN 0.436 nan 8.280 nan 0.000 0.510 26 T N 4.827 119.324 114.554 -0.096 0.000 2.896 26 T HA 0.719 5.069 4.350 0.001 0.000 0.297 26 T C -1.156 173.151 174.700 -0.656 0.000 1.108 26 T CA -0.701 61.187 62.100 -0.354 0.000 1.004 26 T CB 1.952 70.541 68.868 -0.465 0.000 1.159 26 T HN 0.615 nan 8.240 nan 0.000 0.499 27 I N -0.235 120.141 120.570 -0.323 0.000 3.149 27 I HA 0.562 4.733 4.170 0.001 0.000 0.310 27 I C 0.548 176.774 176.117 0.181 0.000 1.343 27 I CA 0.171 61.421 61.300 -0.083 0.000 0.955 27 I CB 1.737 39.754 38.000 0.028 0.000 1.309 27 I HN 0.902 nan 8.210 nan 0.000 0.478 28 G N 3.992 112.956 108.800 0.274 0.000 2.550 28 G HA2 -0.272 3.688 3.960 0.001 0.000 0.277 28 G HA3 -0.272 3.688 3.960 0.001 0.000 0.277 28 G C -0.273 174.815 174.900 0.313 0.000 1.190 28 G CA 0.273 45.532 45.100 0.265 0.000 0.971 28 G HN 0.704 nan 8.290 nan 0.000 0.559 29 I N 2.594 123.339 120.570 0.292 0.000 2.377 29 I HA 0.476 4.647 4.170 0.001 0.000 0.282 29 I C 1.337 177.709 176.117 0.425 0.000 1.091 29 I CA 0.657 62.114 61.300 0.260 0.000 1.207 29 I CB 0.452 38.469 38.000 0.030 0.000 1.429 29 I HN 1.762 nan 8.210 nan 0.000 0.491 30 G N 3.628 112.654 108.800 0.377 0.000 2.323 30 G HA2 -0.340 3.621 3.960 0.001 0.000 0.292 30 G HA3 -0.340 3.621 3.960 0.001 0.000 0.292 30 G C 0.087 175.112 174.900 0.209 0.000 1.040 30 G CA 0.152 45.440 45.100 0.313 0.000 0.942 30 G HN 0.815 nan 8.290 nan 0.000 0.506 31 H N -0.118 119.033 119.070 0.136 0.000 2.782 31 H HA 0.501 5.057 4.556 0.001 0.000 0.285 31 H C 0.856 176.175 175.328 -0.015 0.000 1.093 31 H CA -0.936 55.156 56.048 0.074 0.000 1.410 31 H CB 0.484 30.314 29.762 0.114 0.000 1.439 31 H HN 0.300 nan 8.280 nan 0.000 0.469 32 L N 6.795 127.734 121.223 -0.472 0.000 2.462 32 L HA -0.012 4.328 4.340 0.001 0.000 0.272 32 L C 0.107 176.874 176.870 -0.172 0.000 1.166 32 L CA 0.157 54.839 54.840 -0.263 0.000 0.880 32 L CB 0.463 42.352 42.059 -0.283 0.000 1.142 32 L HN 0.907 nan 8.230 nan 0.000 0.473 33 L N 4.038 125.258 121.223 -0.004 0.000 2.145 33 L HA 0.142 4.483 4.340 0.001 0.000 0.201 33 L C 0.936 177.818 176.870 0.019 0.000 1.075 33 L CA 0.666 55.547 54.840 0.069 0.000 0.773 33 L CB -0.019 42.105 42.059 0.109 0.000 0.936 33 L HN 0.746 nan 8.230 nan 0.000 0.451 34 T N -2.164 112.393 114.554 0.005 0.000 2.770 34 T HA 0.194 4.545 4.350 0.001 0.000 0.323 34 T C -0.560 174.084 174.700 -0.093 0.000 1.683 34 T CA -0.662 61.416 62.100 -0.037 0.000 1.024 34 T CB 1.223 70.118 68.868 0.046 0.000 1.557 34 T HN 0.028 nan 8.240 nan 0.000 0.494 35 K N 0.771 121.054 120.400 -0.194 0.000 2.356 35 K HA 0.275 4.596 4.320 0.001 0.000 0.195 35 K C 0.625 177.317 176.600 0.153 0.000 1.037 35 K CA -0.028 56.130 56.287 -0.215 0.000 1.014 35 K CB 0.230 32.438 32.500 -0.487 0.000 0.815 35 K HN 0.401 nan 8.250 nan 0.000 0.507 36 S N 3.349 119.103 115.700 0.090 0.000 2.552 36 S HA 0.044 4.515 4.470 0.001 0.000 0.289 36 S C -2.206 172.501 174.600 0.178 0.000 1.304 36 S CA -0.758 57.513 58.200 0.118 0.000 1.063 36 S CB 0.274 63.528 63.200 0.089 0.000 0.848 36 S HN 0.085 nan 8.310 nan 0.000 0.499 37 P HA 0.240 nan 4.420 nan 0.000 0.225 37 P C -0.810 176.623 177.300 0.221 0.000 1.813 37 P CA -0.019 63.174 63.100 0.154 0.000 1.013 37 P CB -0.288 31.460 31.700 0.082 0.000 1.961 38 S N 1.606 117.522 115.700 0.360 0.000 2.616 38 S HA 0.200 4.671 4.470 0.001 0.000 0.276 38 S C 0.241 174.866 174.600 0.042 0.000 1.159 38 S CA -0.677 57.637 58.200 0.190 0.000 1.000 38 S CB 0.701 63.965 63.200 0.106 0.000 1.117 38 S HN 0.076 nan 8.310 nan 0.000 0.464 39 L N 5.190 126.295 121.223 -0.197 0.000 2.465 39 L HA 0.350 4.690 4.340 0.001 0.000 0.224 39 L C 1.398 178.104 176.870 -0.274 0.000 1.145 39 L CA 1.629 56.141 54.840 -0.548 0.000 0.834 39 L CB -0.597 41.180 42.059 -0.471 0.000 0.944 39 L HN 0.816 nan 8.230 nan 0.000 0.451 40 N N -0.556 118.067 118.700 -0.127 0.000 2.251 40 N HA -0.027 4.713 4.740 0.001 0.000 0.181 40 N C 1.904 177.383 175.510 -0.052 0.000 1.019 40 N CA 0.764 53.770 53.050 -0.073 0.000 0.862 40 N CB -0.075 38.391 38.487 -0.035 0.000 0.992 40 N HN 0.498 nan 8.380 nan 0.000 0.429 41 A N 1.072 123.874 122.820 -0.030 0.000 1.978 41 A HA -0.089 4.231 4.320 0.001 0.000 0.220 41 A C 2.197 179.777 177.584 -0.006 0.000 1.170 41 A CA 1.802 53.840 52.037 0.002 0.000 0.636 41 A CB -0.634 18.392 19.000 0.043 0.000 0.810 41 A HN 0.392 nan 8.150 nan 0.000 0.448 42 A N -0.449 122.339 122.820 -0.053 0.000 1.854 42 A HA -0.035 4.286 4.320 0.001 0.000 0.214 42 A C 2.046 179.589 177.584 -0.068 0.000 1.192 42 A CA 1.647 53.642 52.037 -0.071 0.000 0.611 42 A CB -0.371 18.478 19.000 -0.251 0.000 0.832 42 A HN 0.286 nan 8.150 nan 0.000 0.442 43 K N 0.580 120.921 120.400 -0.099 0.000 2.059 43 K HA -0.113 4.207 4.320 0.001 0.000 0.212 43 K C 2.293 178.873 176.600 -0.033 0.000 1.050 43 K CA 1.656 57.905 56.287 -0.064 0.000 0.927 43 K CB -1.061 31.400 32.500 -0.064 0.000 0.714 43 K HN 0.411 nan 8.250 nan 0.000 0.447 44 S N 0.892 116.575 115.700 -0.028 0.000 2.356 44 S HA -0.124 4.347 4.470 0.001 0.000 0.223 44 S C 1.773 176.370 174.600 -0.004 0.000 1.032 44 S CA 1.048 59.240 58.200 -0.013 0.000 1.005 44 S CB -0.049 63.145 63.200 -0.010 0.000 0.867 44 S HN 0.270 nan 8.310 nan 0.000 0.449 45 E N 0.782 120.984 120.200 0.003 0.000 2.058 45 E HA -0.128 4.223 4.350 0.001 0.000 0.194 45 E C 2.082 178.691 176.600 0.015 0.000 0.997 45 E CA 0.727 57.137 56.400 0.017 0.000 0.801 45 E CB -0.586 29.133 29.700 0.033 0.000 0.746 45 E HN 0.305 nan 8.360 nan 0.000 0.450 46 L N 2.060 123.287 121.223 0.008 0.000 1.944 46 L HA -0.233 4.107 4.340 0.001 0.000 0.218 46 L C 1.693 178.557 176.870 -0.010 0.000 1.075 46 L CA 2.201 57.039 54.840 -0.002 0.000 0.767 46 L CB -1.008 41.047 42.059 -0.005 0.000 0.890 46 L HN -0.011 nan 8.230 nan 0.000 0.434 47 D N -0.543 119.851 120.400 -0.010 0.000 2.218 47 D HA -0.294 4.346 4.640 0.001 0.000 0.194 47 D C 2.186 178.480 176.300 -0.009 0.000 1.007 47 D CA 1.918 55.913 54.000 -0.010 0.000 0.879 47 D CB -0.126 40.668 40.800 -0.009 0.000 0.918 47 D HN 0.444 nan 8.370 nan 0.000 0.449 48 K N 0.164 120.561 120.400 -0.006 0.000 2.076 48 K HA 0.089 4.409 4.320 0.001 0.000 0.204 48 K C 1.742 178.338 176.600 -0.006 0.000 1.051 48 K CA 1.170 57.455 56.287 -0.004 0.000 0.949 48 K CB -0.074 32.426 32.500 -0.000 0.000 0.726 48 K HN 0.026 nan 8.250 nan 0.000 0.443 49 A N 0.670 123.485 122.820 -0.009 0.000 2.239 49 A HA 0.074 4.394 4.320 0.001 0.000 0.209 49 A C 1.505 179.068 177.584 -0.034 0.000 1.171 49 A CA 0.627 52.653 52.037 -0.018 0.000 0.768 49 A CB -0.348 18.630 19.000 -0.037 0.000 0.790 49 A HN 0.367 nan 8.150 nan 0.000 0.478 50 I N -2.792 117.763 120.570 -0.026 0.000 4.244 50 I HA 0.178 4.348 4.170 0.001 0.000 0.318 50 I C 1.723 177.832 176.117 -0.014 0.000 1.282 50 I CA 1.194 62.479 61.300 -0.024 0.000 1.276 50 I CB -0.775 37.210 38.000 -0.025 0.000 1.183 50 I HN 0.432 nan 8.210 nan 0.000 0.431 51 G N 3.064 111.857 108.800 -0.011 0.000 2.179 51 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 51 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 51 G C 0.479 175.376 174.900 -0.006 0.000 0.977 51 G CA 0.652 45.748 45.100 -0.007 0.000 0.641 51 G HN 0.556 nan 8.290 nan 0.000 0.533 52 R N -0.674 119.822 120.500 -0.007 0.000 2.817 52 R HA 0.450 4.790 4.340 0.001 0.000 0.268 52 R C -1.094 175.202 176.300 -0.006 0.000 1.027 52 R CA -0.498 55.599 56.100 -0.005 0.000 0.928 52 R CB 0.316 30.614 30.300 -0.004 0.000 1.228 52 R HN 0.108 nan 8.270 nan 0.000 0.469 53 N N 1.165 119.862 118.700 -0.005 0.000 2.555 53 N HA 0.030 4.770 4.740 0.001 0.000 0.244 53 N C 0.709 176.216 175.510 -0.005 0.000 1.114 53 N CA -0.004 53.042 53.050 -0.006 0.000 0.963 53 N CB 1.524 40.008 38.487 -0.006 0.000 1.276 53 N HN 0.709 nan 8.380 nan 0.000 0.510 54 T N -0.377 114.174 114.554 -0.005 0.000 2.857 54 T HA -0.122 4.228 4.350 0.001 0.000 0.266 54 T C 1.058 175.756 174.700 -0.003 0.000 1.048 54 T CA 0.681 62.780 62.100 -0.003 0.000 1.139 54 T CB -0.197 68.669 68.868 -0.003 0.000 0.874 54 T HN 0.539 nan 8.240 nan 0.000 0.455 55 N N 0.699 119.393 118.700 -0.009 0.000 2.783 55 N HA -0.111 4.630 4.740 0.001 0.000 0.247 55 N C 0.701 176.203 175.510 -0.012 0.000 1.089 55 N CA 1.496 54.538 53.050 -0.012 0.000 0.690 55 N CB -1.650 36.832 38.487 -0.007 0.000 0.991 55 N HN 1.243 nan 8.380 nan 0.000 0.552 56 G N -1.745 107.047 108.800 -0.014 0.000 2.249 56 G HA2 -0.110 3.850 3.960 0.001 0.000 0.273 56 G HA3 -0.110 3.850 3.960 0.001 0.000 0.273 56 G C -0.091 174.822 174.900 0.020 0.000 1.036 56 G CA 0.521 45.616 45.100 -0.008 0.000 0.824 56 G HN 1.152 nan 8.290 nan 0.000 0.504 57 V N 0.812 120.739 119.914 0.022 0.000 2.969 57 V HA 0.804 4.925 4.120 0.001 0.000 0.304 57 V C -0.173 175.938 176.094 0.027 0.000 1.192 57 V CA -0.374 61.946 62.300 0.034 0.000 0.962 57 V CB 2.209 34.049 31.823 0.030 0.000 1.045 57 V HN 0.857 nan 8.190 nan 0.000 0.428 58 I N 0.888 121.480 120.570 0.036 0.000 3.279 58 I HA 0.640 4.810 4.170 0.001 0.000 0.315 58 I C -0.484 175.651 176.117 0.030 0.000 1.187 58 I CA -0.738 60.579 61.300 0.029 0.000 0.953 58 I CB 2.263 40.281 38.000 0.030 0.000 1.279 58 I HN 0.438 nan 8.210 nan 0.000 0.465 59 T N 1.162 115.730 114.554 0.024 0.000 2.882 59 T HA 0.277 4.628 4.350 0.001 0.000 0.287 59 T C 1.013 175.729 174.700 0.027 0.000 0.992 59 T CA -0.529 61.583 62.100 0.021 0.000 1.076 59 T CB 1.427 70.303 68.868 0.013 0.000 0.961 59 T HN 0.662 nan 8.240 nan 0.000 0.490 60 K N 2.138 122.554 120.400 0.026 0.000 2.113 60 K HA -0.166 4.154 4.320 0.001 0.000 0.208 60 K C 0.771 177.387 176.600 0.026 0.000 1.047 60 K CA 1.818 58.124 56.287 0.033 0.000 0.928 60 K CB -0.053 32.464 32.500 0.028 0.000 0.716 60 K HN 0.495 nan 8.250 nan 0.000 0.446 61 D N 0.345 120.753 120.400 0.013 0.000 2.339 61 D HA -0.000 4.640 4.640 0.001 0.000 0.217 61 D C 1.207 177.519 176.300 0.019 0.000 1.050 61 D CA 0.302 54.306 54.000 0.007 0.000 0.856 61 D CB 0.383 41.178 40.800 -0.008 0.000 0.922 61 D HN 0.259 nan 8.370 nan 0.000 0.518 62 E N -0.156 120.058 120.200 0.022 0.000 2.318 62 E HA 0.086 4.437 4.350 0.001 0.000 0.193 62 E C 1.838 178.455 176.600 0.030 0.000 0.998 62 E CA 0.158 56.568 56.400 0.018 0.000 0.859 62 E CB 0.265 29.972 29.700 0.012 0.000 0.812 62 E HN 0.237 nan 8.360 nan 0.000 0.492 63 A N 0.992 123.843 122.820 0.051 0.000 1.943 63 A HA -0.094 4.226 4.320 0.001 0.000 0.213 63 A C 2.005 179.669 177.584 0.133 0.000 1.181 63 A CA 0.603 52.692 52.037 0.087 0.000 0.653 63 A CB -0.149 18.910 19.000 0.098 0.000 0.833 63 A HN 0.162 nan 8.150 nan 0.000 0.451 64 E N 1.699 121.958 120.200 0.098 0.000 2.000 64 E HA -0.199 4.151 4.350 0.001 0.000 0.199 64 E C 0.853 177.548 176.600 0.159 0.000 1.011 64 E CA 1.308 57.770 56.400 0.104 0.000 0.836 64 E CB -0.457 29.245 29.700 0.003 0.000 0.778 64 E HN 0.473 nan 8.360 nan 0.000 0.462 65 K N 1.206 121.656 120.400 0.083 0.000 2.401 65 K HA 0.044 4.365 4.320 0.001 0.000 0.278 65 K C 0.889 177.541 176.600 0.088 0.000 1.018 65 K CA 0.107 56.438 56.287 0.074 0.000 0.981 65 K CB 1.306 33.826 32.500 0.032 0.000 0.933 65 K HN 0.427 nan 8.250 nan 0.000 0.477 66 L N 3.119 124.404 121.223 0.104 0.000 1.903 66 L HA -0.239 4.101 4.340 0.001 0.000 0.501 66 L C 1.048 178.064 176.870 0.244 0.000 0.732 66 L CA 1.151 56.042 54.840 0.085 0.000 3.209 66 L CB -1.604 40.468 42.059 0.023 0.000 0.704 66 L HN 0.706 nan 8.230 nan 0.000 0.767 67 F N 2.362 122.411 119.950 0.165 0.000 2.102 67 F HA -0.090 4.437 4.527 -0.000 0.000 0.298 67 F C 1.959 177.882 175.800 0.205 0.000 1.105 67 F CA 2.773 60.926 58.000 0.255 0.000 1.239 67 F CB -0.482 38.655 39.000 0.228 0.000 0.991 67 F HN 0.377 nan 8.300 nan 0.000 0.474 68 N N 0.151 118.958 118.700 0.177 0.000 2.149 68 N HA -0.212 4.528 4.740 0.001 0.000 0.188 68 N C 1.761 177.248 175.510 -0.038 0.000 1.019 68 N CA 1.484 54.511 53.050 -0.039 0.000 0.857 68 N CB -0.270 38.242 38.487 0.042 0.000 0.997 68 N HN 0.336 nan 8.380 nan 0.000 0.426 69 Q N 0.376 120.206 119.800 0.050 0.000 2.045 69 Q HA -0.137 4.204 4.340 0.001 0.000 0.206 69 Q C 1.313 177.349 176.000 0.060 0.000 0.991 69 Q CA 1.609 57.445 55.803 0.055 0.000 0.851 69 Q CB -0.187 28.598 28.738 0.077 0.000 0.911 69 Q HN 0.407 nan 8.270 nan 0.000 0.418 70 D N -0.929 119.548 120.400 0.129 0.000 2.097 70 D HA -0.108 4.533 4.640 0.001 0.000 0.197 70 D C 1.920 178.348 176.300 0.213 0.000 0.984 70 D CA 1.072 55.173 54.000 0.168 0.000 0.826 70 D CB -0.289 40.715 40.800 0.340 0.000 0.973 70 D HN 0.075 nan 8.370 nan 0.000 0.460 71 V N 1.128 121.095 119.914 0.088 0.000 2.407 71 V HA -0.232 3.889 4.120 0.001 0.000 0.248 71 V C 1.583 177.664 176.094 -0.021 0.000 1.055 71 V CA 1.812 64.075 62.300 -0.061 0.000 1.049 71 V CB -0.517 30.912 31.823 -0.656 0.000 0.662 71 V HN 0.049 nan 8.190 nan 0.000 0.455 72 D N -0.200 120.175 120.400 -0.041 0.000 2.312 72 D HA 0.040 4.680 4.640 0.001 0.000 0.211 72 D C 2.082 178.375 176.300 -0.010 0.000 0.964 72 D CA 1.007 54.991 54.000 -0.026 0.000 0.877 72 D CB -0.089 40.691 40.800 -0.033 0.000 0.924 72 D HN 0.446 nan 8.370 nan 0.000 0.515 73 A N 0.727 123.552 122.820 0.008 0.000 1.872 73 A HA 0.075 4.395 4.320 0.001 0.000 0.214 73 A C 2.253 179.838 177.584 0.000 0.000 1.187 73 A CA 1.530 53.565 52.037 -0.004 0.000 0.614 73 A CB -0.863 18.127 19.000 -0.016 0.000 0.826 73 A HN 0.222 nan 8.150 nan 0.000 0.442 74 A N -0.247 122.604 122.820 0.052 0.000 1.851 74 A HA -0.083 4.238 4.320 0.001 0.000 0.216 74 A C 2.249 179.848 177.584 0.025 0.000 1.195 74 A CA 2.206 54.295 52.037 0.087 0.000 0.622 74 A CB -1.204 17.958 19.000 0.270 0.000 0.831 74 A HN 0.477 nan 8.150 nan 0.000 0.444 75 V N -0.181 119.735 119.914 0.003 0.000 2.261 75 V HA -0.289 3.832 4.120 0.001 0.000 0.246 75 V C 2.577 178.599 176.094 -0.120 0.000 1.047 75 V CA 2.344 64.599 62.300 -0.075 0.000 1.015 75 V CB -0.971 30.820 31.823 -0.053 0.000 0.642 75 V HN 0.521 nan 8.190 nan 0.000 0.446 76 R N 0.452 120.907 120.500 -0.075 0.000 2.139 76 R HA -0.127 4.213 4.340 0.001 0.000 0.243 76 R C 2.428 178.681 176.300 -0.078 0.000 1.145 76 R CA 1.415 57.469 56.100 -0.077 0.000 0.976 76 R CB -0.926 29.343 30.300 -0.051 0.000 0.866 76 R HN 0.629 nan 8.270 nan 0.000 0.449 77 G N 1.212 109.974 108.800 -0.063 0.000 2.545 77 G HA2 -0.281 3.680 3.960 0.001 0.000 0.217 77 G HA3 -0.281 3.680 3.960 0.001 0.000 0.217 77 G C 1.385 176.241 174.900 -0.072 0.000 1.218 77 G CA 1.064 46.130 45.100 -0.056 0.000 0.787 77 G HN 0.198 nan 8.290 nan 0.000 0.571 78 I N 0.799 121.313 120.570 -0.093 0.000 2.163 78 I HA -0.192 3.978 4.170 0.001 0.000 0.243 78 I C 2.650 178.681 176.117 -0.144 0.000 1.085 78 I CA 0.913 62.145 61.300 -0.114 0.000 1.347 78 I CB -0.266 37.623 38.000 -0.185 0.000 1.044 78 I HN 0.130 nan 8.210 nan 0.000 0.408 79 L N -0.284 120.821 121.223 -0.195 0.000 2.265 79 L HA -0.146 4.195 4.340 0.001 0.000 0.215 79 L C 2.549 179.369 176.870 -0.083 0.000 1.117 79 L CA 1.108 55.856 54.840 -0.153 0.000 0.782 79 L CB -0.690 41.261 42.059 -0.180 0.000 0.914 79 L HN 0.135 nan 8.230 nan 0.000 0.441 80 R N 0.052 120.508 120.500 -0.072 0.000 2.193 80 R HA 0.000 4.341 4.340 0.001 0.000 0.213 80 R C 0.723 176.998 176.300 -0.041 0.000 1.055 80 R CA 0.151 56.221 56.100 -0.049 0.000 0.995 80 R CB -0.002 30.269 30.300 -0.048 0.000 0.893 80 R HN 0.302 nan 8.270 nan 0.000 0.459 81 N N 0.545 119.219 118.700 -0.044 0.000 2.406 81 N HA 0.044 4.785 4.740 0.001 0.000 0.251 81 N C 0.402 175.900 175.510 -0.019 0.000 1.069 81 N CA 0.055 53.086 53.050 -0.032 0.000 0.947 81 N CB 1.648 40.115 38.487 -0.033 0.000 1.111 81 N HN 0.088 nan 8.380 nan 0.000 0.497 82 A N 4.571 127.382 122.820 -0.016 0.000 2.032 82 A HA -0.176 4.144 4.320 0.001 0.000 0.221 82 A C 1.956 179.539 177.584 -0.001 0.000 1.165 82 A CA 1.467 53.499 52.037 -0.008 0.000 0.645 82 A CB -0.035 18.959 19.000 -0.009 0.000 0.807 82 A HN 0.721 nan 8.150 nan 0.000 0.453 83 K N -1.173 119.224 120.400 -0.004 0.000 2.211 83 K HA 0.217 4.538 4.320 0.001 0.000 0.201 83 K C 1.641 178.252 176.600 0.018 0.000 1.052 83 K CA 0.763 57.052 56.287 0.003 0.000 0.973 83 K CB -0.089 32.408 32.500 -0.006 0.000 0.766 83 K HN 0.452 nan 8.250 nan 0.000 0.466 84 L N 0.671 121.904 121.223 0.017 0.000 2.298 84 L HA -0.004 4.336 4.340 0.001 0.000 0.209 84 L C 2.317 179.229 176.870 0.069 0.000 1.084 84 L CA 0.453 55.319 54.840 0.044 0.000 0.816 84 L CB -0.146 41.930 42.059 0.029 0.000 0.967 84 L HN 0.032 nan 8.230 nan 0.000 0.460 85 K N 1.094 121.514 120.400 0.033 0.000 1.988 85 K HA -0.205 4.115 4.320 0.001 0.000 0.221 85 K C -0.659 176.007 176.600 0.110 0.000 1.053 85 K CA 2.149 58.462 56.287 0.043 0.000 0.959 85 K CB -1.149 31.354 32.500 0.005 0.000 0.728 85 K HN 0.039 nan 8.250 nan 0.000 0.447 86 P HA -0.204 nan 4.420 nan 0.000 0.216 86 P C 1.456 178.813 177.300 0.096 0.000 1.154 86 P CA 1.601 64.747 63.100 0.076 0.000 0.865 86 P CB -0.170 31.557 31.700 0.045 0.000 0.789 87 V N -1.356 118.620 119.914 0.102 0.000 2.261 87 V HA -0.275 3.845 4.120 0.001 0.000 0.246 87 V C 2.475 178.664 176.094 0.159 0.000 1.047 87 V CA 1.885 64.251 62.300 0.110 0.000 1.015 87 V CB -1.735 30.145 31.823 0.095 0.000 0.642 87 V HN -0.001 nan 8.190 nan 0.000 0.446 88 Y N 1.838 122.174 120.300 0.060 0.000 2.053 88 Y HA -0.321 4.229 4.550 -0.000 0.000 0.277 88 Y C 2.504 178.444 175.900 0.067 0.000 1.159 88 Y CA 2.319 60.461 58.100 0.070 0.000 1.125 88 Y CB -0.515 37.979 38.460 0.056 0.000 0.969 88 Y HN 0.292 nan 8.280 nan 0.000 0.492 89 D N -0.319 120.262 120.400 0.300 0.000 2.149 89 D HA -0.242 4.399 4.640 0.001 0.000 0.194 89 D C 2.439 178.775 176.300 0.060 0.000 1.001 89 D CA 2.012 56.118 54.000 0.177 0.000 0.849 89 D CB -0.782 40.117 40.800 0.164 0.000 0.939 89 D HN 0.527 nan 8.370 nan 0.000 0.449 90 S N -0.325 115.418 115.700 0.071 0.000 2.447 90 S HA -0.072 4.398 4.470 0.001 0.000 0.233 90 S C 1.224 175.858 174.600 0.057 0.000 1.006 90 S CA 0.193 58.431 58.200 0.062 0.000 0.957 90 S CB -0.347 62.895 63.200 0.069 0.000 0.773 90 S HN 0.152 nan 8.310 nan 0.000 0.507 91 L N 2.359 123.587 121.223 0.008 0.000 2.479 91 L HA 0.350 4.690 4.340 0.001 0.000 0.249 91 L C 0.530 177.361 176.870 -0.065 0.000 1.178 91 L CA -0.831 54.008 54.840 -0.001 0.000 0.811 91 L CB 0.279 42.321 42.059 -0.028 0.000 1.187 91 L HN 0.398 nan 8.230 nan 0.000 0.480 92 D N 0.110 120.473 120.400 -0.062 0.000 2.340 92 D HA 0.206 4.847 4.640 0.001 0.000 0.251 92 D C 0.646 176.884 176.300 -0.103 0.000 1.080 92 D CA -0.205 53.752 54.000 -0.071 0.000 0.971 92 D CB 1.573 42.328 40.800 -0.074 0.000 1.137 92 D HN 0.550 nan 8.370 nan 0.000 0.475 93 A N 1.045 123.831 122.820 -0.057 0.000 1.884 93 A HA -0.205 4.116 4.320 0.001 0.000 0.219 93 A C 2.342 179.907 177.584 -0.032 0.000 1.197 93 A CA 2.501 54.531 52.037 -0.013 0.000 0.637 93 A CB -1.173 17.871 19.000 0.072 0.000 0.827 93 A HN 0.472 nan 8.150 nan 0.000 0.450 94 V N -0.493 119.362 119.914 -0.099 0.000 2.255 94 V HA -0.315 3.806 4.120 0.001 0.000 0.247 94 V C 2.658 178.475 176.094 -0.463 0.000 1.051 94 V CA 2.563 64.632 62.300 -0.385 0.000 1.018 94 V CB -0.854 30.692 31.823 -0.461 0.000 0.641 94 V HN 0.540 nan 8.190 nan 0.000 0.445 95 R N -0.465 119.867 120.500 -0.279 0.000 2.090 95 R HA -0.023 4.317 4.340 0.001 0.000 0.228 95 R C 2.540 178.822 176.300 -0.030 0.000 1.110 95 R CA 1.033 57.059 56.100 -0.123 0.000 0.973 95 R CB -0.288 30.035 30.300 0.039 0.000 0.869 95 R HN 0.508 nan 8.270 nan 0.000 0.440 96 R N 0.005 120.438 120.500 -0.111 0.000 2.081 96 R HA -0.058 4.283 4.340 0.001 0.000 0.235 96 R C 2.288 178.575 176.300 -0.022 0.000 1.131 96 R CA 1.365 57.391 56.100 -0.123 0.000 0.960 96 R CB -0.537 29.549 30.300 -0.357 0.000 0.856 96 R HN 0.191 nan 8.270 nan 0.000 0.436 97 A N 1.527 124.301 122.820 -0.077 0.000 1.948 97 A HA -0.202 4.119 4.320 0.001 0.000 0.220 97 A C 2.172 179.690 177.584 -0.110 0.000 1.177 97 A CA 1.541 53.565 52.037 -0.021 0.000 0.636 97 A CB -0.345 18.757 19.000 0.169 0.000 0.815 97 A HN 0.122 nan 8.150 nan 0.000 0.449 98 M N -1.461 117.957 119.600 -0.303 0.000 2.086 98 M HA -0.060 4.420 4.480 0.001 0.000 0.261 98 M C 2.124 178.393 176.300 -0.052 0.000 1.067 98 M CA 1.236 56.287 55.300 -0.415 0.000 1.116 98 M CB -1.450 30.351 32.600 -1.333 0.000 1.348 98 M HN 0.423 nan 8.290 nan 0.000 0.407 99 L N 0.204 121.531 121.223 0.173 0.000 2.156 99 L HA -0.033 4.307 4.340 0.001 0.000 0.208 99 L C 2.139 179.133 176.870 0.206 0.000 1.095 99 L CA 1.284 56.303 54.840 0.297 0.000 0.770 99 L CB -0.463 41.799 42.059 0.338 0.000 0.914 99 L HN 0.178 nan 8.230 nan 0.000 0.439 100 I N -0.537 120.144 120.570 0.186 0.000 2.315 100 I HA -0.253 3.917 4.170 0.001 0.000 0.248 100 I C 2.275 178.498 176.117 0.177 0.000 1.117 100 I CA 1.028 62.435 61.300 0.179 0.000 1.404 100 I CB -0.475 37.625 38.000 0.166 0.000 1.071 100 I HN 0.400 nan 8.210 nan 0.000 0.419 101 N N 1.442 120.222 118.700 0.133 0.000 2.142 101 N HA -0.163 4.578 4.740 0.001 0.000 0.186 101 N C 1.929 177.580 175.510 0.236 0.000 1.023 101 N CA 1.617 54.764 53.050 0.162 0.000 0.852 101 N CB -0.039 38.506 38.487 0.097 0.000 0.998 101 N HN 0.265 nan 8.380 nan 0.000 0.424 102 M N 0.067 119.763 119.600 0.159 0.000 2.067 102 M HA -0.133 4.348 4.480 0.001 0.000 0.260 102 M C 2.254 178.592 176.300 0.063 0.000 1.069 102 M CA 1.234 56.562 55.300 0.047 0.000 1.117 102 M CB -0.467 32.122 32.600 -0.019 0.000 1.334 102 M HN -0.063 nan 8.290 nan 0.000 0.407 103 V N 0.080 120.053 119.914 0.099 0.000 2.332 103 V HA -0.278 3.843 4.120 0.001 0.000 0.248 103 V C 2.191 178.360 176.094 0.126 0.000 1.055 103 V CA 1.939 64.287 62.300 0.081 0.000 1.038 103 V CB -0.898 30.982 31.823 0.094 0.000 0.651 103 V HN 0.295 nan 8.190 nan 0.000 0.450 104 F N 0.437 120.415 119.950 0.047 0.000 2.095 104 F HA -0.241 4.287 4.527 0.001 0.000 0.298 104 F C 2.640 178.482 175.800 0.071 0.000 1.104 104 F CA 2.387 60.424 58.000 0.063 0.000 1.232 104 F CB -0.259 38.805 39.000 0.106 0.000 0.987 104 F HN 0.110 nan 8.300 nan 0.000 0.475 105 Q N -0.441 119.528 119.800 0.282 0.000 2.083 105 Q HA -0.153 4.187 4.340 0.001 0.000 0.198 105 Q C 1.899 177.959 176.000 0.099 0.000 0.969 105 Q CA 1.821 57.752 55.803 0.213 0.000 0.838 105 Q CB 0.022 28.949 28.738 0.314 0.000 0.900 105 Q HN 0.519 nan 8.270 nan 0.000 0.436 106 M N -2.901 116.730 119.600 0.052 0.000 2.331 106 M HA 0.363 4.844 4.480 0.001 0.000 0.266 106 M C 0.465 176.738 176.300 -0.046 0.000 1.055 106 M CA 0.838 56.140 55.300 0.003 0.000 1.048 106 M CB 1.408 33.996 32.600 -0.021 0.000 1.460 106 M HN 0.068 nan 8.290 nan 0.000 0.519 107 G N 2.483 111.252 108.800 -0.051 0.000 2.650 107 G HA2 -0.166 3.794 3.960 0.001 0.000 0.686 107 G HA3 -0.166 3.794 3.960 0.001 0.000 0.686 107 G C -0.022 174.836 174.900 -0.070 0.000 1.205 107 G CA -0.099 44.960 45.100 -0.068 0.000 0.781 107 G HN 0.594 nan 8.290 nan 0.000 0.648 108 E N -0.070 120.092 120.200 -0.063 0.000 2.038 108 E HA -0.139 4.212 4.350 0.001 0.000 0.195 108 E C 2.303 178.849 176.600 -0.091 0.000 1.000 108 E CA 1.730 58.092 56.400 -0.063 0.000 0.803 108 E CB -0.340 29.329 29.700 -0.052 0.000 0.750 108 E HN 0.570 nan 8.360 nan 0.000 0.448 109 T N 0.089 114.587 114.554 -0.092 0.000 2.684 109 T HA -0.131 4.219 4.350 0.001 0.000 0.267 109 T C 1.925 176.527 174.700 -0.164 0.000 1.036 109 T CA 1.776 63.811 62.100 -0.107 0.000 1.148 109 T CB -0.869 67.950 68.868 -0.083 0.000 0.863 109 T HN 0.428 nan 8.240 nan 0.000 0.436 110 G N 0.643 109.341 108.800 -0.169 0.000 2.476 110 G HA2 -0.194 3.767 3.960 0.001 0.000 0.218 110 G HA3 -0.194 3.767 3.960 0.001 0.000 0.218 110 G C 1.674 176.282 174.900 -0.487 0.000 1.164 110 G CA 1.307 46.252 45.100 -0.259 0.000 0.768 110 G HN 0.493 nan 8.290 nan 0.000 0.560 111 V N 1.702 121.403 119.914 -0.355 0.000 2.229 111 V HA -0.102 4.018 4.120 0.001 0.000 0.243 111 V C 3.329 179.222 176.094 -0.335 0.000 1.042 111 V CA 2.017 64.102 62.300 -0.358 0.000 1.000 111 V CB -1.243 30.512 31.823 -0.112 0.000 0.637 111 V HN 0.482 nan 8.190 nan 0.000 0.446 112 A N 0.703 123.415 122.820 -0.179 0.000 2.117 112 A HA -0.246 4.074 4.320 0.001 0.000 0.224 112 A C 2.250 179.744 177.584 -0.151 0.000 1.167 112 A CA 2.048 54.014 52.037 -0.118 0.000 0.664 112 A CB -1.282 17.670 19.000 -0.080 0.000 0.811 112 A HN 0.653 nan 8.150 nan 0.000 0.470 113 G N -1.544 107.079 108.800 -0.294 0.000 2.509 113 G HA2 0.047 4.007 3.960 0.001 0.000 0.218 113 G HA3 0.047 4.007 3.960 0.001 0.000 0.218 113 G C 0.367 175.184 174.900 -0.139 0.000 1.124 113 G CA 0.295 45.240 45.100 -0.258 0.000 0.776 113 G HN 0.423 nan 8.290 nan 0.000 0.547 114 F N 1.982 121.921 119.950 -0.019 0.000 2.573 114 F HA 0.337 4.864 4.527 0.000 0.000 0.349 114 F C 1.744 177.532 175.800 -0.020 0.000 1.213 114 F CA -0.945 57.047 58.000 -0.013 0.000 1.300 114 F CB -0.478 38.508 39.000 -0.024 0.000 1.661 114 F HN -0.154 nan 8.300 nan 0.000 0.616 115 T N 0.054 114.677 114.554 0.115 0.000 2.570 115 T HA -0.270 4.081 4.350 0.001 0.000 0.266 115 T C 2.147 176.875 174.700 0.048 0.000 1.071 115 T CA 1.963 64.097 62.100 0.057 0.000 1.172 115 T CB -0.095 68.793 68.868 0.033 0.000 0.864 115 T HN 0.356 nan 8.240 nan 0.000 0.421 116 N N 0.788 119.518 118.700 0.050 0.000 2.084 116 N HA -0.060 4.680 4.740 0.001 0.000 0.190 116 N C 2.132 177.644 175.510 0.004 0.000 1.030 116 N CA 1.512 54.574 53.050 0.021 0.000 0.849 116 N CB -0.479 38.020 38.487 0.019 0.000 1.012 116 N HN 0.372 nan 8.380 nan 0.000 0.423 117 S N 0.683 116.394 115.700 0.018 0.000 2.447 117 S HA 0.002 4.473 4.470 0.001 0.000 0.233 117 S C 2.096 176.665 174.600 -0.051 0.000 1.006 117 S CA 0.467 58.649 58.200 -0.030 0.000 0.957 117 S CB -0.173 62.989 63.200 -0.064 0.000 0.773 117 S HN 0.265 nan 8.310 nan 0.000 0.507 118 L N 0.881 122.101 121.223 -0.004 0.000 2.201 118 L HA 0.021 4.362 4.340 0.001 0.000 0.212 118 L C 2.917 179.772 176.870 -0.024 0.000 1.105 118 L CA 0.814 55.651 54.840 -0.005 0.000 0.775 118 L CB -0.303 41.776 42.059 0.034 0.000 0.913 118 L HN 0.223 nan 8.230 nan 0.000 0.440 119 R N 0.781 121.262 120.500 -0.032 0.000 2.062 119 R HA -0.076 4.265 4.340 0.001 0.000 0.226 119 R C 2.242 178.486 176.300 -0.093 0.000 1.125 119 R CA 1.362 57.433 56.100 -0.049 0.000 0.966 119 R CB -0.113 30.165 30.300 -0.038 0.000 0.861 119 R HN 0.328 nan 8.270 nan 0.000 0.433 120 M N 0.307 119.842 119.600 -0.109 0.000 2.132 120 M HA -0.121 4.359 4.480 0.001 0.000 0.263 120 M C 2.432 178.573 176.300 -0.265 0.000 1.065 120 M CA 1.448 56.640 55.300 -0.179 0.000 1.122 120 M CB -0.928 31.582 32.600 -0.150 0.000 1.365 120 M HN 0.055 nan 8.290 nan 0.000 0.411 121 L N 0.606 121.735 121.223 -0.156 0.000 2.013 121 L HA -0.264 4.077 4.340 0.001 0.000 0.212 121 L C 2.858 179.659 176.870 -0.115 0.000 1.073 121 L CA 2.035 56.840 54.840 -0.057 0.000 0.753 121 L CB -0.727 41.312 42.059 -0.032 0.000 0.890 121 L HN 0.440 nan 8.230 nan 0.000 0.432 122 Q N -0.184 119.556 119.800 -0.100 0.000 2.224 122 Q HA -0.204 4.136 4.340 0.001 0.000 0.203 122 Q C 1.813 177.720 176.000 -0.154 0.000 0.970 122 Q CA 1.282 57.041 55.803 -0.074 0.000 0.865 122 Q CB 0.149 28.864 28.738 -0.039 0.000 0.922 122 Q HN 0.493 nan 8.270 nan 0.000 0.445 123 Q N -0.353 119.297 119.800 -0.249 0.000 2.280 123 Q HA 0.100 4.441 4.340 0.001 0.000 0.201 123 Q C -0.520 175.201 176.000 -0.464 0.000 0.890 123 Q CA 0.073 55.714 55.803 -0.270 0.000 0.947 123 Q CB 0.667 29.279 28.738 -0.210 0.000 1.081 123 Q HN 0.220 nan 8.270 nan 0.000 0.502 124 K N -1.001 118.910 120.400 -0.816 0.000 3.341 124 K HA -0.224 4.096 4.320 0.001 0.000 0.305 124 K C 0.209 175.896 176.600 -1.523 0.000 1.270 124 K CA 0.648 56.075 56.287 -1.434 0.000 0.897 124 K CB -1.337 30.820 32.500 -0.571 0.000 1.264 124 K HN 0.095 nan 8.250 nan 0.000 0.468 125 R N 0.700 120.596 120.500 -1.007 0.000 2.823 125 R HA 0.093 4.434 4.340 0.001 0.000 0.250 125 R C 1.072 177.164 176.300 -0.345 0.000 1.332 125 R CA 0.233 56.006 56.100 -0.544 0.000 1.259 125 R CB -0.678 29.436 30.300 -0.310 0.000 1.225 125 R HN 0.339 nan 8.270 nan 0.000 0.545 126 W N -0.456 120.820 121.300 -0.040 0.000 2.219 126 W HA -0.400 4.260 4.660 0.001 0.000 0.341 126 W C 1.371 177.874 176.519 -0.027 0.000 1.395 126 W CA 1.188 58.514 57.345 -0.033 0.000 1.404 126 W CB -0.451 29.010 29.460 0.001 0.000 1.089 126 W HN 0.257 nan 8.180 nan 0.000 0.481 127 D N -0.153 120.359 120.400 0.186 0.000 2.092 127 D HA -0.183 4.458 4.640 0.001 0.000 0.193 127 D C 1.988 178.312 176.300 0.040 0.000 0.994 127 D CA 1.918 55.976 54.000 0.097 0.000 0.828 127 D CB -0.531 40.306 40.800 0.061 0.000 0.963 127 D HN 0.268 nan 8.370 nan 0.000 0.450 128 E N 0.356 120.559 120.200 0.003 0.000 2.058 128 E HA -0.230 4.120 4.350 0.001 0.000 0.194 128 E C 2.176 178.762 176.600 -0.023 0.000 0.997 128 E CA 1.122 57.508 56.400 -0.023 0.000 0.801 128 E CB -0.219 29.450 29.700 -0.051 0.000 0.746 128 E HN 0.270 nan 8.360 nan 0.000 0.450 129 A N 1.782 124.589 122.820 -0.021 0.000 1.908 129 A HA -0.152 4.169 4.320 0.001 0.000 0.218 129 A C 2.432 180.006 177.584 -0.016 0.000 1.181 129 A CA 1.932 53.946 52.037 -0.038 0.000 0.627 129 A CB -0.700 18.271 19.000 -0.048 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.445 130 A N -0.393 122.450 122.820 0.038 0.000 1.834 130 A HA -0.079 4.241 4.320 0.001 0.000 0.216 130 A C 2.186 179.766 177.584 -0.006 0.000 1.203 130 A CA 2.117 54.190 52.037 0.059 0.000 0.621 130 A CB -1.380 17.669 19.000 0.083 0.000 0.841 130 A HN 0.565 nan 8.150 nan 0.000 0.446 131 V N 0.809 120.710 119.914 -0.021 0.000 2.252 131 V HA -0.423 3.698 4.120 0.001 0.000 0.255 131 V C 2.332 178.386 176.094 -0.067 0.000 1.071 131 V CA 2.618 64.887 62.300 -0.053 0.000 1.050 131 V CB -1.200 30.602 31.823 -0.036 0.000 0.654 131 V HN 0.688 nan 8.190 nan 0.000 0.448 132 N N -0.622 118.048 118.700 -0.049 0.000 2.142 132 N HA -0.106 4.634 4.740 0.001 0.000 0.186 132 N C 1.823 177.292 175.510 -0.068 0.000 1.023 132 N CA 1.248 54.269 53.050 -0.049 0.000 0.852 132 N CB -0.120 38.343 38.487 -0.041 0.000 0.998 132 N HN 0.404 nan 8.380 nan 0.000 0.424 133 L N 0.640 121.821 121.223 -0.069 0.000 2.083 133 L HA -0.092 4.248 4.340 0.001 0.000 0.209 133 L C 2.450 179.310 176.870 -0.016 0.000 1.083 133 L CA 0.715 55.523 54.840 -0.053 0.000 0.752 133 L CB -0.466 41.633 42.059 0.067 0.000 0.899 133 L HN 0.179 nan 8.230 nan 0.000 0.433 134 A N 0.606 123.335 122.820 -0.152 0.000 2.131 134 A HA -0.180 4.140 4.320 0.001 0.000 0.220 134 A C 2.115 179.445 177.584 -0.423 0.000 1.158 134 A CA 1.404 53.134 52.037 -0.512 0.000 0.665 134 A CB -0.359 18.291 19.000 -0.584 0.000 0.795 134 A HN 0.504 nan 8.150 nan 0.000 0.460 135 K N 0.704 121.010 120.400 -0.155 0.000 2.379 135 K HA 0.085 4.405 4.320 0.001 0.000 0.194 135 K C 0.760 177.390 176.600 0.051 0.000 1.031 135 K CA 0.525 56.780 56.287 -0.054 0.000 1.037 135 K CB -0.060 32.421 32.500 -0.033 0.000 0.824 135 K HN 0.486 nan 8.250 nan 0.000 0.516 136 S N 0.826 116.585 115.700 0.098 0.000 2.600 136 S HA 0.167 4.638 4.470 0.001 0.000 0.265 136 S C 1.109 175.866 174.600 0.262 0.000 1.325 136 S CA -0.764 57.557 58.200 0.202 0.000 1.002 136 S CB 1.539 64.871 63.200 0.220 0.000 0.921 136 S HN 0.030 nan 8.310 nan 0.000 0.554 137 R N 0.032 120.703 120.500 0.284 0.000 2.120 137 R HA -0.063 4.278 4.340 0.001 0.000 0.234 137 R C 1.855 178.322 176.300 0.279 0.000 1.123 137 R CA 1.296 57.540 56.100 0.240 0.000 0.975 137 R CB -1.134 29.305 30.300 0.232 0.000 0.866 137 R HN 0.954 nan 8.270 nan 0.000 0.446 138 W N 0.276 121.700 121.300 0.207 0.000 2.338 138 W HA -0.275 4.385 4.660 0.001 0.000 0.304 138 W C 1.903 178.501 176.519 0.132 0.000 1.212 138 W CA 1.540 59.006 57.345 0.201 0.000 1.264 138 W CB -0.895 28.752 29.460 0.311 0.000 1.142 138 W HN 0.166 nan 8.180 nan 0.000 0.512 139 Y N 0.969 121.157 120.300 -0.187 0.000 2.184 139 Y HA -0.146 4.404 4.550 0.001 0.000 0.290 139 Y C 2.570 178.343 175.900 -0.212 0.000 1.129 139 Y CA 2.568 60.432 58.100 -0.392 0.000 1.144 139 Y CB -1.066 37.253 38.460 -0.235 0.000 0.995 139 Y HN 0.062 nan 8.280 nan 0.000 0.513 140 N N -0.690 118.045 118.700 0.058 0.000 2.104 140 N HA -0.259 4.481 4.740 0.001 0.000 0.190 140 N C 1.755 177.195 175.510 -0.118 0.000 1.024 140 N CA 1.075 54.120 53.050 -0.008 0.000 0.853 140 N CB -0.042 38.482 38.487 0.060 0.000 1.008 140 N HN 0.333 nan 8.380 nan 0.000 0.424 141 Q N -0.271 119.478 119.800 -0.084 0.000 2.050 141 Q HA -0.046 4.294 4.340 0.001 0.000 0.202 141 Q C 0.336 176.245 176.000 -0.151 0.000 0.980 141 Q CA 1.457 57.218 55.803 -0.071 0.000 0.840 141 Q CB 0.044 28.803 28.738 0.035 0.000 0.898 141 Q HN 0.384 nan 8.270 nan 0.000 0.424 142 T N -3.128 111.246 114.554 -0.300 0.000 3.504 142 T HA 0.316 4.666 4.350 0.001 0.000 0.286 142 T C -2.377 171.992 174.700 -0.552 0.000 1.530 142 T CA -1.490 60.418 62.100 -0.321 0.000 1.652 142 T CB 1.098 69.855 68.868 -0.185 0.000 0.895 142 T HN 0.030 nan 8.240 nan 0.000 0.674 143 P HA -0.116 nan 4.420 nan 0.000 0.218 143 P C 1.349 178.327 177.300 -0.538 0.000 1.148 143 P CA 0.935 63.471 63.100 -0.941 0.000 0.822 143 P CB 0.222 31.449 31.700 -0.788 0.000 0.784 144 N N -0.306 118.196 118.700 -0.329 0.000 2.106 144 N HA -0.141 4.599 4.740 0.001 0.000 0.188 144 N C 2.096 177.499 175.510 -0.178 0.000 1.029 144 N CA 0.977 53.906 53.050 -0.201 0.000 0.848 144 N CB -0.188 38.217 38.487 -0.137 0.000 1.007 144 N HN 0.121 nan 8.380 nan 0.000 0.423 145 R N 0.995 121.389 120.500 -0.176 0.000 2.057 145 R HA 0.010 4.351 4.340 0.001 0.000 0.229 145 R C 2.237 178.456 176.300 -0.135 0.000 1.136 145 R CA 1.344 57.391 56.100 -0.088 0.000 0.952 145 R CB -0.314 29.991 30.300 0.007 0.000 0.848 145 R HN 0.084 nan 8.270 nan 0.000 0.430 146 A N 1.613 124.180 122.820 -0.421 0.000 1.892 146 A HA -0.236 4.085 4.320 0.001 0.000 0.218 146 A C 2.100 179.604 177.584 -0.134 0.000 1.188 146 A CA 1.847 53.508 52.037 -0.627 0.000 0.631 146 A CB -0.619 17.640 19.000 -1.235 0.000 0.822 146 A HN 0.395 nan 8.150 nan 0.000 0.447 147 K N -1.016 119.332 120.400 -0.086 0.000 2.059 147 K HA -0.226 4.095 4.320 0.001 0.000 0.212 147 K C 2.379 178.982 176.600 0.005 0.000 1.050 147 K CA 1.928 58.253 56.287 0.063 0.000 0.927 147 K CB -0.209 32.298 32.500 0.011 0.000 0.714 147 K HN 0.423 nan 8.250 nan 0.000 0.447 148 R N 0.195 120.652 120.500 -0.072 0.000 2.096 148 R HA -0.155 4.185 4.340 0.001 0.000 0.240 148 R C 2.253 178.529 176.300 -0.040 0.000 1.139 148 R CA 1.662 57.666 56.100 -0.158 0.000 0.952 148 R CB -0.324 29.748 30.300 -0.380 0.000 0.854 148 R HN 0.029 nan 8.270 nan 0.000 0.436 149 V N 0.812 120.779 119.914 0.089 0.000 2.295 149 V HA -0.271 3.850 4.120 0.001 0.000 0.246 149 V C 2.230 178.365 176.094 0.068 0.000 1.049 149 V CA 1.947 64.308 62.300 0.101 0.000 1.024 149 V CB -0.455 31.564 31.823 0.327 0.000 0.648 149 V HN 0.323 nan 8.190 nan 0.000 0.447 150 I N 0.091 120.809 120.570 0.248 0.000 2.163 150 I HA -0.260 3.910 4.170 0.001 0.000 0.243 150 I C 2.592 178.823 176.117 0.191 0.000 1.085 150 I CA 1.997 63.485 61.300 0.314 0.000 1.347 150 I CB -0.600 37.555 38.000 0.260 0.000 1.044 150 I HN 0.322 nan 8.210 nan 0.000 0.408 151 T N -0.136 114.469 114.554 0.085 0.000 2.788 151 T HA -0.164 4.186 4.350 0.001 0.000 0.268 151 T C 1.839 176.539 174.700 -0.000 0.000 1.044 151 T CA 1.920 64.041 62.100 0.034 0.000 1.139 151 T CB -0.284 68.578 68.868 -0.010 0.000 0.867 151 T HN 0.383 nan 8.240 nan 0.000 0.454 152 T N 1.183 115.707 114.554 -0.051 0.000 2.821 152 T HA 0.069 4.419 4.350 0.001 0.000 0.267 152 T C 1.566 176.151 174.700 -0.192 0.000 1.046 152 T CA 0.753 62.752 62.100 -0.168 0.000 1.139 152 T CB -0.448 68.275 68.868 -0.242 0.000 0.871 152 T HN 0.406 nan 8.240 nan 0.000 0.454 153 F N 0.904 120.776 119.950 -0.131 0.000 2.216 153 F HA -0.062 4.465 4.527 0.001 0.000 0.300 153 F C 2.689 178.345 175.800 -0.240 0.000 1.085 153 F CA 0.612 58.509 58.000 -0.171 0.000 1.326 153 F CB 0.079 39.074 39.000 -0.009 0.000 1.027 153 F HN -0.001 nan 8.300 nan 0.000 0.497 154 R N 0.488 121.043 120.500 0.092 0.000 2.060 154 R HA -0.144 4.196 4.340 0.001 0.000 0.225 154 R C 2.463 178.688 176.300 -0.126 0.000 1.155 154 R CA 2.293 58.411 56.100 0.030 0.000 0.930 154 R CB -0.970 29.378 30.300 0.080 0.000 0.829 154 R HN 0.239 nan 8.270 nan 0.000 0.433 155 T N -2.444 112.053 114.554 -0.095 0.000 2.821 155 T HA 0.017 4.367 4.350 0.001 0.000 0.267 155 T C 1.450 176.048 174.700 -0.170 0.000 1.046 155 T CA 1.207 63.246 62.100 -0.101 0.000 1.139 155 T CB -0.661 68.173 68.868 -0.056 0.000 0.871 155 T HN 0.580 nan 8.240 nan 0.000 0.454 156 G N 1.608 110.264 108.800 -0.239 0.000 2.198 156 G HA2 -0.192 3.768 3.960 0.001 0.000 0.260 156 G HA3 -0.192 3.768 3.960 0.001 0.000 0.260 156 G C 0.222 174.990 174.900 -0.220 0.000 1.025 156 G CA 0.914 45.834 45.100 -0.299 0.000 0.769 156 G HN 1.422 nan 8.290 nan 0.000 0.507 157 T N -4.697 109.756 114.554 -0.169 0.000 2.906 157 T HA 0.542 4.893 4.350 0.001 0.000 0.295 157 T C 0.681 175.378 174.700 -0.005 0.000 1.075 157 T CA -0.351 61.721 62.100 -0.047 0.000 1.005 157 T CB 1.297 70.172 68.868 0.012 0.000 1.136 157 T HN 0.270 nan 8.240 nan 0.000 0.498 158 W N 0.414 121.723 121.300 0.015 0.000 2.937 158 W HA 0.153 4.814 4.660 0.001 0.000 0.245 158 W C 1.252 177.826 176.519 0.091 0.000 1.306 158 W CA -0.029 57.359 57.345 0.072 0.000 1.470 158 W CB -0.625 28.871 29.460 0.061 0.000 1.132 158 W HN 0.725 nan 8.180 nan 0.000 0.675 159 D N 0.637 121.157 120.400 0.201 0.000 2.467 159 D HA -0.284 4.357 4.640 0.001 0.000 0.207 159 D C 1.900 178.241 176.300 0.068 0.000 1.007 159 D CA 1.898 55.964 54.000 0.111 0.000 0.968 159 D CB -0.668 40.165 40.800 0.055 0.000 0.865 159 D HN 0.346 nan 8.370 nan 0.000 0.471 160 A N -0.489 122.370 122.820 0.065 0.000 2.044 160 A HA -0.009 4.311 4.320 0.001 0.000 0.213 160 A C 0.977 178.440 177.584 -0.203 0.000 1.169 160 A CA -0.062 51.905 52.037 -0.116 0.000 0.724 160 A CB -0.234 18.607 19.000 -0.265 0.000 0.840 160 A HN 0.194 nan 8.150 nan 0.000 0.463 161 Y N 1.051 121.414 120.300 0.105 0.000 2.976 161 Y HA 0.266 4.817 4.550 0.002 0.000 0.389 161 Y C 0.529 176.451 175.900 0.037 0.000 1.072 161 Y CA -0.148 58.006 58.100 0.090 0.000 1.809 161 Y CB -0.160 38.407 38.460 0.179 0.000 1.736 161 Y HN -0.019 nan 8.280 nan 0.000 0.471 162 K N 0.000 120.446 120.400 0.077 0.000 2.780 162 K HA 0.000 4.321 4.320 0.001 0.000 0.191 162 K CA 0.000 56.313 56.287 0.043 0.000 0.838 162 K CB 0.000 32.519 32.500 0.031 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543