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 1qt4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYQIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.756 176.300 -0.907 0.000 1.140 1 M CA 0.000 54.757 55.300 -0.906 0.000 0.988 1 M CB 0.000 31.727 32.600 -1.454 0.000 1.302 2 N N 2.119 120.377 118.700 -0.736 0.000 2.934 2 N HA 0.500 5.239 4.740 -0.001 0.000 0.253 2 N C -0.140 175.215 175.510 -0.258 0.000 1.466 2 N CA -0.757 52.102 53.050 -0.318 0.000 0.858 2 N CB 0.368 38.825 38.487 -0.050 0.000 1.459 2 N HN 0.591 nan 8.380 nan 0.000 0.532 3 I N -0.266 120.255 120.570 -0.083 0.000 2.264 3 I HA -0.008 4.161 4.170 -0.001 0.000 0.248 3 I C 1.158 177.102 176.117 -0.289 0.000 1.111 3 I CA 1.393 62.582 61.300 -0.185 0.000 1.382 3 I CB -0.552 37.303 38.000 -0.242 0.000 1.060 3 I HN 0.625 nan 8.210 nan 0.000 0.418 4 F N 0.909 120.789 119.950 -0.117 0.000 2.084 4 F HA -0.169 4.357 4.527 -0.001 0.000 0.296 4 F C 2.535 178.367 175.800 0.054 0.000 1.111 4 F CA 1.887 59.868 58.000 -0.030 0.000 1.224 4 F CB -0.620 38.345 39.000 -0.059 0.000 0.991 4 F HN 0.089 nan 8.300 nan 0.000 0.471 5 E N -0.216 120.055 120.200 0.118 0.000 2.110 5 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 5 E C 2.210 178.755 176.600 -0.091 0.000 0.988 5 E CA 1.221 57.614 56.400 -0.012 0.000 0.804 5 E CB -0.250 29.362 29.700 -0.146 0.000 0.745 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.542 120.006 119.600 -0.225 0.000 2.067 6 M HA -0.183 4.296 4.480 -0.001 0.000 0.260 6 M C 2.100 178.318 176.300 -0.137 0.000 1.069 6 M CA 1.520 56.621 55.300 -0.331 0.000 1.117 6 M CB 0.023 32.392 32.600 -0.384 0.000 1.334 6 M HN 0.122 nan 8.290 nan 0.000 0.407 7 L N -0.654 120.510 121.223 -0.098 0.000 2.291 7 L HA -0.153 4.186 4.340 -0.001 0.000 0.214 7 L C 2.562 179.388 176.870 -0.073 0.000 1.120 7 L CA 0.382 55.164 54.840 -0.096 0.000 0.799 7 L CB -0.585 41.334 42.059 -0.235 0.000 0.925 7 L HN 0.264 nan 8.230 nan 0.000 0.446 8 R N 0.874 121.364 120.500 -0.017 0.000 2.096 8 R HA -0.100 4.239 4.340 -0.001 0.000 0.235 8 R C 2.005 178.275 176.300 -0.049 0.000 1.127 8 R CA 1.562 57.599 56.100 -0.105 0.000 0.968 8 R CB -0.624 29.672 30.300 -0.006 0.000 0.861 8 R HN 0.318 nan 8.270 nan 0.000 0.440 9 I N 0.559 121.140 120.570 0.018 0.000 2.142 9 I HA -0.278 3.891 4.170 -0.001 0.000 0.240 9 I C 1.708 177.870 176.117 0.075 0.000 1.078 9 I CA 1.641 62.982 61.300 0.068 0.000 1.343 9 I CB -0.310 37.793 38.000 0.171 0.000 1.046 9 I HN 0.080 nan 8.210 nan 0.000 0.405 10 D N 0.364 120.835 120.400 0.119 0.000 2.144 10 D HA -0.143 4.496 4.640 -0.001 0.000 0.200 10 D C 2.099 178.441 176.300 0.070 0.000 0.978 10 D CA 1.117 55.189 54.000 0.119 0.000 0.833 10 D CB -0.079 40.828 40.800 0.180 0.000 0.961 10 D HN 0.330 nan 8.370 nan 0.000 0.470 11 E N -0.097 120.122 120.200 0.033 0.000 2.364 11 E HA 0.215 4.565 4.350 -0.001 0.000 0.196 11 E C 1.365 177.960 176.600 -0.008 0.000 0.990 11 E CA 0.497 56.927 56.400 0.050 0.000 0.886 11 E CB 0.690 30.422 29.700 0.052 0.000 0.866 11 E HN 0.205 nan 8.360 nan 0.000 0.493 12 G N 1.526 110.295 108.800 -0.052 0.000 2.741 12 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.222 12 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.222 12 G C -0.946 173.895 174.900 -0.098 0.000 1.364 12 G CA -0.137 44.916 45.100 -0.078 0.000 0.866 12 G HN 0.194 nan 8.290 nan 0.000 0.555 13 L N -0.006 121.162 121.223 -0.091 0.000 2.439 13 L HA 0.879 5.218 4.340 -0.001 0.000 0.270 13 L C -0.205 176.634 176.870 -0.053 0.000 0.972 13 L CA -0.616 54.184 54.840 -0.067 0.000 0.836 13 L CB 1.646 43.668 42.059 -0.061 0.000 1.255 13 L HN 0.821 nan 8.230 nan 0.000 0.404 14 R N 5.827 126.325 120.500 -0.003 0.000 2.533 14 R HA 0.425 4.765 4.340 -0.001 0.000 0.288 14 R C -0.004 176.358 176.300 0.102 0.000 1.039 14 R CA -0.743 55.368 56.100 0.019 0.000 0.909 14 R CB 1.776 32.042 30.300 -0.056 0.000 1.195 14 R HN 0.705 nan 8.270 nan 0.000 0.438 15 L N 1.438 122.703 121.223 0.071 0.000 2.552 15 L HA 0.056 4.395 4.340 -0.001 0.000 0.227 15 L C 0.282 177.209 176.870 0.094 0.000 1.146 15 L CA 0.958 55.842 54.840 0.074 0.000 0.858 15 L CB -0.327 41.758 42.059 0.044 0.000 0.969 15 L HN 0.328 nan 8.230 nan 0.000 0.451 16 K N 0.439 120.918 120.400 0.131 0.000 2.385 16 K HA 0.491 4.811 4.320 -0.001 0.000 0.248 16 K C -0.228 176.502 176.600 0.216 0.000 0.955 16 K CA -0.953 55.415 56.287 0.136 0.000 0.816 16 K CB 2.391 34.965 32.500 0.123 0.000 1.250 16 K HN -0.149 nan 8.250 nan 0.000 0.434 17 I N 1.671 122.340 120.570 0.165 0.000 3.045 17 I HA -0.044 4.126 4.170 -0.001 0.000 0.288 17 I C 0.042 176.324 176.117 0.275 0.000 1.238 17 I CA 0.330 61.730 61.300 0.167 0.000 1.396 17 I CB -0.278 37.778 38.000 0.094 0.000 1.355 17 I HN 0.647 nan 8.210 nan 0.000 0.601 18 Y N 2.113 122.540 120.300 0.211 0.000 2.713 18 Y HA 0.503 5.052 4.550 -0.001 0.000 0.335 18 Y C -1.513 174.449 175.900 0.104 0.000 1.222 18 Y CA -1.565 56.624 58.100 0.149 0.000 1.061 18 Y CB 0.824 39.333 38.460 0.082 0.000 1.314 18 Y HN 0.316 nan 8.280 nan 0.000 0.453 19 K N 2.617 123.082 120.400 0.110 0.000 2.172 19 K HA 0.219 4.538 4.320 -0.001 0.000 0.276 19 K C -0.569 176.114 176.600 0.138 0.000 1.013 19 K CA -0.666 55.554 56.287 -0.112 0.000 0.913 19 K CB 0.931 33.315 32.500 -0.192 0.000 1.055 19 K HN 0.840 nan 8.250 nan 0.000 0.461 20 D N 0.572 120.957 120.400 -0.025 0.000 2.398 20 D HA -0.088 4.551 4.640 -0.001 0.000 0.264 20 D C 1.054 177.364 176.300 0.017 0.000 1.263 20 D CA -0.108 53.976 54.000 0.139 0.000 1.037 20 D CB 0.092 40.932 40.800 0.067 0.000 1.101 20 D HN 0.538 nan 8.370 nan 0.000 0.551 21 T N -2.514 112.042 114.554 0.004 0.000 3.072 21 T HA -0.073 4.277 4.350 -0.001 0.000 0.266 21 T C 0.721 175.335 174.700 -0.144 0.000 1.127 21 T CA 0.665 62.736 62.100 -0.048 0.000 1.107 21 T CB -0.227 68.631 68.868 -0.016 0.000 0.910 21 T HN 0.392 nan 8.240 nan 0.000 0.513 22 E N 0.510 120.530 120.200 -0.299 0.000 2.465 22 E HA 0.282 4.631 4.350 -0.001 0.000 0.195 22 E C 1.454 177.656 176.600 -0.663 0.000 1.028 22 E CA 0.373 56.470 56.400 -0.505 0.000 0.899 22 E CB 0.231 29.448 29.700 -0.805 0.000 1.032 22 E HN 0.650 nan 8.360 nan 0.000 0.468 23 G N 1.383 109.923 108.800 -0.434 0.000 2.148 23 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.254 23 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.254 23 G C 0.037 174.745 174.900 -0.319 0.000 0.981 23 G CA 0.276 45.184 45.100 -0.320 0.000 0.670 23 G HN 0.348 nan 8.290 nan 0.000 0.528 24 Y N -1.189 118.993 120.300 -0.196 0.000 2.316 24 Y HA 0.583 5.132 4.550 -0.001 0.000 0.324 24 Y C 0.911 176.630 175.900 -0.301 0.000 1.267 24 Y CA -1.409 56.559 58.100 -0.220 0.000 1.311 24 Y CB 0.733 39.137 38.460 -0.094 0.000 1.267 24 Y HN 0.109 nan 8.280 nan 0.000 0.516 25 Y N 1.929 122.283 120.300 0.089 0.000 2.359 25 Y HA 0.188 4.737 4.550 -0.001 0.000 0.334 25 Y C 0.299 176.087 175.900 -0.187 0.000 1.058 25 Y CA 0.072 58.121 58.100 -0.086 0.000 1.244 25 Y CB 0.468 38.901 38.460 -0.045 0.000 1.187 25 Y HN 0.494 nan 8.280 nan 0.000 0.510 26 Q N 2.806 122.432 119.800 -0.290 0.000 2.857 26 Q HA 0.717 5.057 4.340 -0.001 0.000 0.319 26 Q C -1.316 174.458 176.000 -0.375 0.000 0.963 26 Q CA -1.120 54.474 55.803 -0.348 0.000 0.770 26 Q CB 3.641 32.069 28.738 -0.517 0.000 1.492 26 Q HN 0.684 nan 8.270 nan 0.000 0.493 27 I N -1.741 118.816 120.570 -0.022 0.000 3.105 27 I HA 0.453 4.622 4.170 -0.001 0.000 0.309 27 I C -0.170 176.139 176.117 0.320 0.000 1.438 27 I CA 0.428 61.867 61.300 0.231 0.000 0.938 27 I CB 1.812 39.907 38.000 0.158 0.000 1.328 27 I HN 0.785 nan 8.210 nan 0.000 0.522 28 G N 2.833 111.786 108.800 0.255 0.000 2.583 28 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.292 28 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.292 28 G C -0.221 174.766 174.900 0.146 0.000 1.203 28 G CA 0.440 45.644 45.100 0.173 0.000 0.987 28 G HN 0.745 nan 8.290 nan 0.000 0.554 29 I N 2.486 123.109 120.570 0.089 0.000 2.578 29 I HA 0.492 4.661 4.170 -0.001 0.000 0.284 29 I C 1.324 177.552 176.117 0.184 0.000 1.156 29 I CA 0.760 62.018 61.300 -0.070 0.000 1.165 29 I CB 0.362 37.985 38.000 -0.628 0.000 1.567 29 I HN 1.817 nan 8.210 nan 0.000 0.546 30 G N 2.575 111.549 108.800 0.290 0.000 2.160 30 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.251 30 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.251 30 G C 0.184 175.251 174.900 0.278 0.000 1.008 30 G CA -0.023 45.307 45.100 0.383 0.000 0.724 30 G HN 0.709 nan 8.290 nan 0.000 0.514 31 H N -0.144 119.034 119.070 0.181 0.000 2.934 31 H HA 0.497 5.052 4.556 -0.001 0.000 0.273 31 H C 0.699 176.045 175.328 0.030 0.000 1.121 31 H CA -0.752 55.348 56.048 0.087 0.000 1.451 31 H CB 0.409 30.239 29.762 0.113 0.000 1.469 31 H HN 0.330 nan 8.280 nan 0.000 0.476 32 L N 5.901 126.826 121.223 -0.497 0.000 2.462 32 L HA 0.050 4.389 4.340 -0.001 0.000 0.272 32 L C -0.224 176.454 176.870 -0.319 0.000 1.166 32 L CA 0.574 55.224 54.840 -0.316 0.000 0.880 32 L CB 0.066 41.983 42.059 -0.237 0.000 1.142 32 L HN 0.877 nan 8.230 nan 0.000 0.473 33 L N 3.024 124.189 121.223 -0.097 0.000 2.269 33 L HA 0.262 4.601 4.340 -0.001 0.000 0.200 33 L C 0.644 177.494 176.870 -0.034 0.000 1.069 33 L CA 0.653 55.481 54.840 -0.019 0.000 0.804 33 L CB 0.102 42.189 42.059 0.046 0.000 0.987 33 L HN 0.777 nan 8.230 nan 0.000 0.468 34 T N -1.425 113.120 114.554 -0.015 0.000 3.159 34 T HA 0.187 4.537 4.350 -0.001 0.000 0.343 34 T C -0.520 174.120 174.700 -0.100 0.000 1.364 34 T CA -0.629 61.442 62.100 -0.048 0.000 1.102 34 T CB 1.476 70.340 68.868 -0.007 0.000 1.263 34 T HN -0.028 nan 8.240 nan 0.000 0.477 35 K N 1.838 122.066 120.400 -0.287 0.000 2.504 35 K HA 0.235 4.554 4.320 -0.001 0.000 0.199 35 K C 0.569 177.013 176.600 -0.260 0.000 1.028 35 K CA -0.139 55.762 56.287 -0.643 0.000 1.164 35 K CB 0.244 32.336 32.500 -0.681 0.000 0.877 35 K HN 0.485 nan 8.250 nan 0.000 0.508 36 S N -0.200 115.469 115.700 -0.052 0.000 2.578 36 S HA 0.367 4.836 4.470 -0.001 0.000 0.301 36 S C -2.165 172.545 174.600 0.183 0.000 1.091 36 S CA -1.641 56.582 58.200 0.038 0.000 1.032 36 S CB 1.391 64.597 63.200 0.009 0.000 1.064 36 S HN -0.177 nan 8.310 nan 0.000 0.508 37 P HA 0.068 nan 4.420 nan 0.000 0.228 37 P C 0.212 177.680 177.300 0.279 0.000 1.151 37 P CA 0.516 63.747 63.100 0.219 0.000 0.770 37 P CB -0.063 31.712 31.700 0.126 0.000 0.786 38 S N -0.063 115.730 115.700 0.155 0.000 2.452 38 S HA 0.204 4.674 4.470 -0.001 0.000 0.284 38 S C 0.999 175.493 174.600 -0.177 0.000 1.171 38 S CA -0.680 57.542 58.200 0.036 0.000 1.064 38 S CB 0.117 63.314 63.200 -0.005 0.000 0.967 38 S HN -0.126 nan 8.310 nan 0.000 0.484 39 L N 5.953 127.040 121.223 -0.227 0.000 2.275 39 L HA 0.030 4.370 4.340 -0.001 0.000 0.215 39 L C 1.783 178.462 176.870 -0.319 0.000 1.119 39 L CA 1.653 56.183 54.840 -0.518 0.000 0.790 39 L CB -0.359 41.555 42.059 -0.242 0.000 0.919 39 L HN 0.634 nan 8.230 nan 0.000 0.443 40 N N -0.281 118.315 118.700 -0.172 0.000 2.251 40 N HA -0.018 4.721 4.740 -0.001 0.000 0.181 40 N C 1.846 177.289 175.510 -0.113 0.000 1.019 40 N CA 1.232 54.213 53.050 -0.115 0.000 0.862 40 N CB -0.188 38.261 38.487 -0.063 0.000 0.992 40 N HN 0.451 nan 8.380 nan 0.000 0.429 41 A N 1.154 123.910 122.820 -0.107 0.000 1.940 41 A HA -0.025 4.294 4.320 -0.001 0.000 0.219 41 A C 2.311 179.831 177.584 -0.106 0.000 1.176 41 A CA 1.913 53.901 52.037 -0.081 0.000 0.631 41 A CB -0.590 18.380 19.000 -0.051 0.000 0.814 41 A HN 0.322 nan 8.150 nan 0.000 0.446 42 A N -0.509 122.191 122.820 -0.201 0.000 1.929 42 A HA -0.053 4.267 4.320 -0.001 0.000 0.216 42 A C 2.060 179.553 177.584 -0.152 0.000 1.176 42 A CA 1.683 53.590 52.037 -0.216 0.000 0.628 42 A CB -0.302 18.395 19.000 -0.505 0.000 0.816 42 A HN 0.494 nan 8.150 nan 0.000 0.444 43 K N -0.392 119.912 120.400 -0.159 0.000 2.217 43 K HA -0.035 4.284 4.320 -0.001 0.000 0.202 43 K C 2.337 178.903 176.600 -0.056 0.000 1.051 43 K CA 1.087 57.318 56.287 -0.093 0.000 0.952 43 K CB -0.104 32.346 32.500 -0.083 0.000 0.736 43 K HN 0.418 nan 8.250 nan 0.000 0.453 44 S N 0.697 116.362 115.700 -0.058 0.000 2.345 44 S HA -0.132 4.337 4.470 -0.001 0.000 0.220 44 S C 1.747 176.333 174.600 -0.024 0.000 1.031 44 S CA 1.084 59.262 58.200 -0.036 0.000 0.996 44 S CB -0.071 63.108 63.200 -0.036 0.000 0.882 44 S HN 0.187 nan 8.310 nan 0.000 0.445 45 E N 1.046 121.231 120.200 -0.024 0.000 2.058 45 E HA -0.147 4.202 4.350 -0.001 0.000 0.194 45 E C 2.104 178.713 176.600 0.015 0.000 0.997 45 E CA 1.014 57.413 56.400 -0.001 0.000 0.801 45 E CB -0.774 28.927 29.700 0.002 0.000 0.746 45 E HN 0.458 nan 8.360 nan 0.000 0.450 46 L N 1.970 123.197 121.223 0.006 0.000 2.042 46 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 46 L C 1.562 178.434 176.870 0.003 0.000 1.076 46 L CA 1.953 56.802 54.840 0.015 0.000 0.749 46 L CB -0.538 41.523 42.059 0.004 0.000 0.893 46 L HN -0.027 nan 8.230 nan 0.000 0.432 47 D N -0.379 120.018 120.400 -0.005 0.000 2.144 47 D HA -0.230 4.410 4.640 -0.001 0.000 0.200 47 D C 2.046 178.343 176.300 -0.004 0.000 0.978 47 D CA 1.478 55.475 54.000 -0.006 0.000 0.833 47 D CB -0.041 40.753 40.800 -0.009 0.000 0.961 47 D HN 0.510 nan 8.370 nan 0.000 0.470 48 K N 1.207 121.606 120.400 -0.001 0.000 2.148 48 K HA -0.055 4.265 4.320 -0.001 0.000 0.204 48 K C 1.989 178.591 176.600 0.004 0.000 1.050 48 K CA 1.236 57.524 56.287 0.001 0.000 0.942 48 K CB 0.034 32.535 32.500 0.002 0.000 0.724 48 K HN -0.013 nan 8.250 nan 0.000 0.446 49 A N 1.142 123.966 122.820 0.006 0.000 1.897 49 A HA -0.026 4.293 4.320 -0.001 0.000 0.215 49 A C 2.001 179.570 177.584 -0.025 0.000 1.181 49 A CA 1.020 53.053 52.037 -0.006 0.000 0.620 49 A CB -0.252 18.742 19.000 -0.010 0.000 0.821 49 A HN 0.310 nan 8.150 nan 0.000 0.443 50 I N -1.271 119.287 120.570 -0.019 0.000 2.703 50 I HA 0.090 4.260 4.170 -0.001 0.000 0.259 50 I C 1.823 177.934 176.117 -0.010 0.000 1.151 50 I CA 1.394 62.683 61.300 -0.018 0.000 1.470 50 I CB -1.479 36.514 38.000 -0.012 0.000 1.112 50 I HN 0.530 nan 8.210 nan 0.000 0.437 51 G N 2.670 111.466 108.800 -0.007 0.000 2.149 51 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.235 51 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.235 51 G C 0.380 175.277 174.900 -0.004 0.000 1.018 51 G CA 0.482 45.580 45.100 -0.004 0.000 0.728 51 G HN 0.610 nan 8.290 nan 0.000 0.508 52 R N -1.957 118.541 120.500 -0.004 0.000 2.747 52 R HA 0.503 4.842 4.340 -0.001 0.000 0.272 52 R C -1.246 175.052 176.300 -0.003 0.000 1.032 52 R CA -0.889 55.209 56.100 -0.003 0.000 0.896 52 R CB 0.189 30.488 30.300 -0.002 0.000 1.253 52 R HN 0.027 nan 8.270 nan 0.000 0.461 53 N N 0.609 119.307 118.700 -0.003 0.000 2.439 53 N HA 0.061 4.800 4.740 -0.001 0.000 0.243 53 N C 0.771 176.279 175.510 -0.002 0.000 1.088 53 N CA 0.206 53.254 53.050 -0.004 0.000 0.940 53 N CB 1.485 39.970 38.487 -0.004 0.000 1.180 53 N HN 0.668 nan 8.380 nan 0.000 0.505 54 T N 0.692 115.244 114.554 -0.003 0.000 2.770 54 T HA -0.038 4.311 4.350 -0.001 0.000 0.258 54 T C 0.909 175.610 174.700 0.002 0.000 1.039 54 T CA 0.715 62.816 62.100 0.001 0.000 1.143 54 T CB -0.210 68.660 68.868 0.003 0.000 0.866 54 T HN 0.557 nan 8.240 nan 0.000 0.428 55 N N 0.549 119.247 118.700 -0.003 0.000 2.861 55 N HA -0.097 4.643 4.740 -0.001 0.000 0.247 55 N C 0.831 176.341 175.510 0.000 0.000 1.117 55 N CA 1.509 54.557 53.050 -0.004 0.000 0.703 55 N CB -1.549 36.938 38.487 0.000 0.000 1.052 55 N HN 1.300 nan 8.380 nan 0.000 0.555 56 G N -2.477 106.322 108.800 -0.002 0.000 2.184 56 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.264 56 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.264 56 G C -0.046 174.872 174.900 0.030 0.000 0.975 56 G CA 0.519 45.624 45.100 0.007 0.000 0.642 56 G HN 0.976 nan 8.290 nan 0.000 0.536 57 V N 2.080 122.010 119.914 0.026 0.000 2.588 57 V HA 0.769 4.888 4.120 -0.001 0.000 0.304 57 V C 0.464 176.574 176.094 0.027 0.000 1.042 57 V CA -0.410 61.909 62.300 0.033 0.000 0.877 57 V CB 1.804 33.644 31.823 0.029 0.000 0.996 57 V HN 0.699 nan 8.190 nan 0.000 0.425 58 I N 1.164 121.755 120.570 0.035 0.000 3.002 58 I HA 0.850 5.019 4.170 -0.001 0.000 0.310 58 I C 0.213 176.347 176.117 0.028 0.000 1.087 58 I CA -0.598 60.719 61.300 0.028 0.000 1.017 58 I CB 2.543 40.561 38.000 0.031 0.000 1.226 58 I HN 0.646 nan 8.210 nan 0.000 0.443 59 T N -0.388 114.180 114.554 0.022 0.000 2.847 59 T HA 0.275 4.625 4.350 -0.001 0.000 0.279 59 T C 0.826 175.541 174.700 0.026 0.000 0.984 59 T CA -0.341 61.771 62.100 0.021 0.000 0.988 59 T CB 1.683 70.560 68.868 0.015 0.000 1.040 59 T HN 0.913 nan 8.240 nan 0.000 0.528 60 K N 0.217 120.630 120.400 0.023 0.000 2.063 60 K HA -0.177 4.142 4.320 -0.001 0.000 0.208 60 K C 1.620 178.240 176.600 0.033 0.000 1.048 60 K CA 1.953 58.255 56.287 0.025 0.000 0.928 60 K CB -0.369 32.141 32.500 0.017 0.000 0.713 60 K HN 0.655 nan 8.250 nan 0.000 0.442 61 D N 0.511 120.926 120.400 0.025 0.000 2.104 61 D HA -0.152 4.487 4.640 -0.001 0.000 0.194 61 D C 1.714 178.033 176.300 0.032 0.000 0.994 61 D CA 1.277 55.292 54.000 0.025 0.000 0.830 61 D CB 0.019 40.828 40.800 0.014 0.000 0.959 61 D HN 0.311 nan 8.370 nan 0.000 0.452 62 E N -0.124 120.092 120.200 0.027 0.000 2.051 62 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 62 E C 2.057 178.678 176.600 0.035 0.000 0.991 62 E CA 1.043 57.456 56.400 0.023 0.000 0.799 62 E CB -0.076 29.633 29.700 0.015 0.000 0.748 62 E HN 0.223 nan 8.360 nan 0.000 0.449 63 A N 0.926 123.776 122.820 0.050 0.000 1.933 63 A HA -0.251 4.068 4.320 -0.001 0.000 0.218 63 A C 1.898 179.563 177.584 0.135 0.000 1.175 63 A CA 1.612 53.693 52.037 0.074 0.000 0.628 63 A CB -0.396 18.642 19.000 0.064 0.000 0.814 63 A HN 0.183 nan 8.150 nan 0.000 0.444 64 E N -0.817 119.464 120.200 0.134 0.000 2.152 64 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 64 E C 2.036 178.753 176.600 0.195 0.000 0.983 64 E CA 1.102 57.629 56.400 0.211 0.000 0.818 64 E CB -0.034 29.747 29.700 0.135 0.000 0.758 64 E HN 0.665 nan 8.360 nan 0.000 0.467 65 K N 0.818 121.284 120.400 0.110 0.000 2.057 65 K HA -0.111 4.209 4.320 -0.001 0.000 0.206 65 K C 1.993 178.653 176.600 0.099 0.000 1.050 65 K CA 0.813 57.148 56.287 0.079 0.000 0.935 65 K CB 0.035 32.557 32.500 0.036 0.000 0.715 65 K HN 0.066 nan 8.250 nan 0.000 0.439 66 L N 0.158 121.429 121.223 0.079 0.000 2.046 66 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 66 L C 2.373 179.399 176.870 0.261 0.000 1.077 66 L CA 1.356 56.216 54.840 0.032 0.000 0.747 66 L CB -0.571 41.379 42.059 -0.183 0.000 0.896 66 L HN 0.250 nan 8.230 nan 0.000 0.432 67 F N 1.218 121.268 119.950 0.166 0.000 2.065 67 F HA -0.312 4.214 4.527 -0.001 0.000 0.298 67 F C 2.558 178.560 175.800 0.338 0.000 1.112 67 F CA 1.427 59.599 58.000 0.287 0.000 1.212 67 F CB -0.034 39.121 39.000 0.258 0.000 0.975 67 F HN 0.177 nan 8.300 nan 0.000 0.476 68 N N 0.510 119.340 118.700 0.217 0.000 2.069 68 N HA -0.215 4.524 4.740 -0.001 0.000 0.191 68 N C 1.716 177.302 175.510 0.127 0.000 1.031 68 N CA 1.631 54.767 53.050 0.143 0.000 0.852 68 N CB -0.626 37.906 38.487 0.075 0.000 1.018 68 N HN 0.515 nan 8.380 nan 0.000 0.423 69 Q N 0.316 120.193 119.800 0.128 0.000 2.084 69 Q HA -0.118 4.221 4.340 -0.001 0.000 0.202 69 Q C 1.133 177.209 176.000 0.127 0.000 0.978 69 Q CA 1.201 57.066 55.803 0.104 0.000 0.844 69 Q CB -0.005 28.784 28.738 0.085 0.000 0.898 69 Q HN 0.329 nan 8.270 nan 0.000 0.426 70 D N -0.299 120.225 120.400 0.207 0.000 2.144 70 D HA -0.109 4.530 4.640 -0.001 0.000 0.200 70 D C 1.908 178.349 176.300 0.236 0.000 0.978 70 D CA 0.770 54.906 54.000 0.227 0.000 0.833 70 D CB -0.072 40.942 40.800 0.356 0.000 0.961 70 D HN 0.039 nan 8.370 nan 0.000 0.470 71 V N 0.847 120.863 119.914 0.169 0.000 2.358 71 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 71 V C 2.066 178.161 176.094 0.002 0.000 1.047 71 V CA 1.723 64.016 62.300 -0.011 0.000 1.035 71 V CB -0.394 31.119 31.823 -0.516 0.000 0.658 71 V HN 0.081 nan 8.190 nan 0.000 0.452 72 D N 0.260 120.679 120.400 0.031 0.000 2.104 72 D HA -0.173 4.466 4.640 -0.001 0.000 0.194 72 D C 2.139 178.449 176.300 0.017 0.000 0.994 72 D CA 1.628 55.646 54.000 0.029 0.000 0.830 72 D CB -0.184 40.645 40.800 0.048 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.287 123.126 122.820 0.032 0.000 1.933 73 A HA -0.008 4.312 4.320 -0.001 0.000 0.218 73 A C 2.309 179.891 177.584 -0.004 0.000 1.175 73 A CA 2.172 54.217 52.037 0.012 0.000 0.628 73 A CB -0.969 18.041 19.000 0.017 0.000 0.814 73 A HN 0.325 nan 8.150 nan 0.000 0.444 74 A N -0.521 122.311 122.820 0.019 0.000 1.858 74 A HA -0.012 4.307 4.320 -0.001 0.000 0.216 74 A C 2.233 179.798 177.584 -0.033 0.000 1.190 74 A CA 1.782 53.831 52.037 0.019 0.000 0.617 74 A CB -1.048 18.022 19.000 0.118 0.000 0.827 74 A HN 0.393 nan 8.150 nan 0.000 0.443 75 V N 0.562 120.450 119.914 -0.043 0.000 2.287 75 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 75 V C 2.750 178.755 176.094 -0.148 0.000 1.053 75 V CA 2.237 64.470 62.300 -0.112 0.000 1.027 75 V CB -0.827 30.954 31.823 -0.071 0.000 0.646 75 V HN 0.489 nan 8.190 nan 0.000 0.447 76 R N 0.247 120.697 120.500 -0.084 0.000 2.092 76 R HA -0.077 4.263 4.340 -0.001 0.000 0.231 76 R C 2.444 178.697 176.300 -0.079 0.000 1.119 76 R CA 1.431 57.486 56.100 -0.076 0.000 0.970 76 R CB -1.180 29.096 30.300 -0.040 0.000 0.864 76 R HN 0.590 nan 8.270 nan 0.000 0.440 77 G N 1.460 110.219 108.800 -0.068 0.000 2.418 77 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.217 77 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.217 77 G C 1.614 176.465 174.900 -0.082 0.000 1.158 77 G CA 0.431 45.495 45.100 -0.061 0.000 0.771 77 G HN 0.182 nan 8.290 nan 0.000 0.545 78 I N 0.512 121.009 120.570 -0.122 0.000 2.163 78 I HA -0.180 3.989 4.170 -0.001 0.000 0.243 78 I C 2.729 178.741 176.117 -0.174 0.000 1.085 78 I CA 0.858 62.063 61.300 -0.159 0.000 1.347 78 I CB -0.204 37.622 38.000 -0.290 0.000 1.044 78 I HN 0.131 nan 8.210 nan 0.000 0.408 79 L N 0.054 121.146 121.223 -0.218 0.000 2.079 79 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 79 L C 2.571 179.393 176.870 -0.081 0.000 1.081 79 L CA 1.206 55.950 54.840 -0.160 0.000 0.752 79 L CB -0.657 41.312 42.059 -0.150 0.000 0.896 79 L HN 0.253 nan 8.230 nan 0.000 0.433 80 R N -0.484 119.976 120.500 -0.068 0.000 2.240 80 R HA 0.048 4.388 4.340 -0.001 0.000 0.203 80 R C 0.738 177.019 176.300 -0.032 0.000 1.011 80 R CA 0.023 56.098 56.100 -0.041 0.000 1.007 80 R CB -0.599 29.680 30.300 -0.036 0.000 0.911 80 R HN 0.292 nan 8.270 nan 0.000 0.468 81 N N 1.497 120.174 118.700 -0.037 0.000 2.411 81 N HA 0.073 4.812 4.740 -0.001 0.000 0.259 81 N C 0.602 176.105 175.510 -0.011 0.000 1.103 81 N CA 0.142 53.179 53.050 -0.023 0.000 0.954 81 N CB 1.564 40.037 38.487 -0.024 0.000 1.085 81 N HN 0.043 nan 8.380 nan 0.000 0.485 82 A N 4.939 127.756 122.820 -0.004 0.000 2.019 82 A HA -0.115 4.204 4.320 -0.001 0.000 0.219 82 A C 1.941 179.531 177.584 0.009 0.000 1.164 82 A CA 1.261 53.299 52.037 0.003 0.000 0.644 82 A CB -0.017 18.984 19.000 0.002 0.000 0.805 82 A HN 0.721 nan 8.150 nan 0.000 0.449 83 K N -0.911 119.495 120.400 0.010 0.000 2.242 83 K HA 0.214 4.533 4.320 -0.001 0.000 0.200 83 K C 1.664 178.279 176.600 0.025 0.000 1.050 83 K CA 0.544 56.841 56.287 0.016 0.000 0.981 83 K CB -0.077 32.433 32.500 0.017 0.000 0.795 83 K HN 0.484 nan 8.250 nan 0.000 0.477 84 L N 0.819 122.055 121.223 0.021 0.000 2.162 84 L HA -0.017 4.322 4.340 -0.001 0.000 0.205 84 L C 2.511 179.422 176.870 0.069 0.000 1.086 84 L CA 0.677 55.540 54.840 0.038 0.000 0.778 84 L CB -0.318 41.749 42.059 0.013 0.000 0.928 84 L HN 0.074 nan 8.230 nan 0.000 0.446 85 K N 0.805 121.227 120.400 0.037 0.000 2.034 85 K HA -0.204 4.115 4.320 -0.001 0.000 0.214 85 K C -0.580 176.093 176.600 0.122 0.000 1.051 85 K CA 2.021 58.342 56.287 0.056 0.000 0.931 85 K CB -0.814 31.695 32.500 0.015 0.000 0.715 85 K HN 0.191 nan 8.250 nan 0.000 0.446 86 P HA -0.083 nan 4.420 nan 0.000 0.221 86 P C 1.407 178.763 177.300 0.093 0.000 1.150 86 P CA 0.847 63.993 63.100 0.078 0.000 0.800 86 P CB 0.050 31.778 31.700 0.046 0.000 0.787 87 V N -0.988 118.989 119.914 0.106 0.000 2.270 87 V HA -0.249 3.870 4.120 -0.001 0.000 0.245 87 V C 2.448 178.635 176.094 0.154 0.000 1.043 87 V CA 1.655 64.020 62.300 0.109 0.000 1.014 87 V CB -1.543 30.337 31.823 0.095 0.000 0.645 87 V HN -0.011 nan 8.190 nan 0.000 0.447 88 Y N 1.479 121.810 120.300 0.051 0.000 2.165 88 Y HA -0.271 4.278 4.550 -0.003 0.000 0.286 88 Y C 2.372 178.303 175.900 0.052 0.000 1.155 88 Y CA 2.110 60.244 58.100 0.057 0.000 1.164 88 Y CB -0.252 38.232 38.460 0.040 0.000 0.978 88 Y HN 0.311 nan 8.280 nan 0.000 0.513 89 D N -0.853 119.696 120.400 0.247 0.000 2.219 89 D HA -0.143 4.496 4.640 -0.001 0.000 0.205 89 D C 2.279 178.606 176.300 0.045 0.000 0.970 89 D CA 1.536 55.619 54.000 0.138 0.000 0.851 89 D CB -0.358 40.520 40.800 0.130 0.000 0.943 89 D HN 0.499 nan 8.370 nan 0.000 0.488 90 S N -0.635 115.094 115.700 0.049 0.000 2.527 90 S HA 0.059 4.529 4.470 -0.001 0.000 0.222 90 S C 1.056 175.685 174.600 0.048 0.000 0.985 90 S CA -0.135 58.091 58.200 0.043 0.000 0.921 90 S CB -0.001 63.228 63.200 0.049 0.000 0.772 90 S HN 0.082 nan 8.310 nan 0.000 0.529 91 L N 2.705 123.932 121.223 0.006 0.000 2.416 91 L HA 0.389 4.728 4.340 -0.001 0.000 0.262 91 L C 0.626 177.455 176.870 -0.069 0.000 1.093 91 L CA -0.960 53.891 54.840 0.018 0.000 0.801 91 L CB 0.494 42.535 42.059 -0.031 0.000 1.191 91 L HN 0.358 nan 8.230 nan 0.000 0.459 92 D N 0.607 120.968 120.400 -0.066 0.000 2.411 92 D HA 0.106 4.745 4.640 -0.001 0.000 0.251 92 D C 0.735 176.936 176.300 -0.164 0.000 1.201 92 D CA -0.169 53.768 54.000 -0.104 0.000 0.996 92 D CB 1.362 42.095 40.800 -0.112 0.000 1.101 92 D HN 0.559 nan 8.370 nan 0.000 0.504 93 A N 0.401 123.140 122.820 -0.135 0.000 1.940 93 A HA -0.110 4.210 4.320 -0.001 0.000 0.219 93 A C 2.329 179.804 177.584 -0.183 0.000 1.176 93 A CA 1.520 53.482 52.037 -0.124 0.000 0.631 93 A CB -0.838 18.138 19.000 -0.040 0.000 0.814 93 A HN 0.426 nan 8.150 nan 0.000 0.446 94 V N -0.204 119.527 119.914 -0.306 0.000 2.379 94 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 94 V C 2.519 178.279 176.094 -0.557 0.000 1.044 94 V CA 1.953 63.897 62.300 -0.593 0.000 1.036 94 V CB -0.784 30.561 31.823 -0.796 0.000 0.664 94 V HN 0.516 nan 8.190 nan 0.000 0.453 95 R N -0.114 120.132 120.500 -0.423 0.000 2.148 95 R HA -0.060 4.279 4.340 -0.001 0.000 0.227 95 R C 2.461 178.619 176.300 -0.237 0.000 1.103 95 R CA 0.940 56.832 56.100 -0.347 0.000 0.983 95 R CB -0.290 29.893 30.300 -0.195 0.000 0.874 95 R HN 0.485 nan 8.270 nan 0.000 0.451 96 R N 0.376 120.731 120.500 -0.242 0.000 2.092 96 R HA -0.035 4.305 4.340 -0.001 0.000 0.231 96 R C 2.288 178.535 176.300 -0.087 0.000 1.119 96 R CA 1.216 57.171 56.100 -0.241 0.000 0.970 96 R CB -0.260 29.771 30.300 -0.450 0.000 0.864 96 R HN 0.181 nan 8.270 nan 0.000 0.440 97 A N 1.270 124.004 122.820 -0.143 0.000 1.933 97 A HA -0.104 4.215 4.320 -0.001 0.000 0.218 97 A C 2.344 179.830 177.584 -0.163 0.000 1.175 97 A CA 1.640 53.628 52.037 -0.082 0.000 0.628 97 A CB -0.493 18.509 19.000 0.003 0.000 0.814 97 A HN 0.384 nan 8.150 nan 0.000 0.444 98 A N -0.666 121.929 122.820 -0.374 0.000 1.930 98 A HA 0.008 4.327 4.320 -0.001 0.000 0.217 98 A C 2.095 179.495 177.584 -0.307 0.000 1.175 98 A CA 1.627 53.320 52.037 -0.573 0.000 0.627 98 A CB -0.519 17.613 19.000 -1.447 0.000 0.815 98 A HN 0.598 nan 8.150 nan 0.000 0.443 99 L N 0.041 121.246 121.223 -0.030 0.000 2.056 99 L HA -0.068 4.271 4.340 -0.001 0.000 0.207 99 L C 2.198 179.148 176.870 0.133 0.000 1.078 99 L CA 1.613 56.602 54.840 0.248 0.000 0.749 99 L CB -0.378 41.883 42.059 0.337 0.000 0.901 99 L HN 0.440 nan 8.230 nan 0.000 0.433 100 I N -0.483 120.154 120.570 0.113 0.000 2.226 100 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 100 I C 2.355 178.521 176.117 0.083 0.000 1.100 100 I CA 1.252 62.606 61.300 0.090 0.000 1.374 100 I CB -0.646 37.390 38.000 0.059 0.000 1.057 100 I HN 0.435 nan 8.210 nan 0.000 0.413 101 N N 1.581 120.301 118.700 0.034 0.000 2.043 101 N HA -0.208 4.532 4.740 -0.001 0.000 0.193 101 N C 1.968 177.559 175.510 0.135 0.000 1.037 101 N CA 1.865 54.951 53.050 0.059 0.000 0.851 101 N CB -0.122 38.384 38.487 0.033 0.000 1.027 101 N HN 0.279 nan 8.380 nan 0.000 0.422 102 M N -0.025 119.609 119.600 0.056 0.000 2.159 102 M HA -0.123 4.356 4.480 -0.001 0.000 0.263 102 M C 2.229 178.497 176.300 -0.053 0.000 1.063 102 M CA 0.979 56.232 55.300 -0.079 0.000 1.110 102 M CB -0.138 32.282 32.600 -0.300 0.000 1.374 102 M HN -0.047 nan 8.290 nan 0.000 0.411 103 V N -0.141 119.778 119.914 0.008 0.000 2.407 103 V HA -0.262 3.857 4.120 -0.001 0.000 0.248 103 V C 2.100 178.242 176.094 0.079 0.000 1.055 103 V CA 1.793 64.102 62.300 0.015 0.000 1.049 103 V CB -0.725 31.107 31.823 0.016 0.000 0.662 103 V HN 0.374 nan 8.190 nan 0.000 0.455 104 F N 0.595 120.542 119.950 -0.004 0.000 2.134 104 F HA -0.233 4.293 4.527 -0.002 0.000 0.299 104 F C 2.574 178.403 175.800 0.049 0.000 1.097 104 F CA 2.355 60.373 58.000 0.031 0.000 1.264 104 F CB -0.163 38.870 39.000 0.056 0.000 1.001 104 F HN 0.117 nan 8.300 nan 0.000 0.479 105 Q N 0.011 119.994 119.800 0.304 0.000 2.083 105 Q HA -0.171 4.168 4.340 -0.001 0.000 0.198 105 Q C 1.829 177.883 176.000 0.091 0.000 0.969 105 Q CA 1.959 57.901 55.803 0.230 0.000 0.838 105 Q CB -0.056 28.848 28.738 0.276 0.000 0.900 105 Q HN 0.620 nan 8.270 nan 0.000 0.436 106 M N -2.695 116.920 119.600 0.025 0.000 2.347 106 M HA 0.403 4.883 4.480 -0.001 0.000 0.324 106 M C 0.205 176.493 176.300 -0.019 0.000 1.028 106 M CA 0.424 55.726 55.300 0.004 0.000 0.988 106 M CB 1.533 34.125 32.600 -0.013 0.000 1.528 106 M HN 0.098 nan 8.290 nan 0.000 0.550 107 G N 2.793 111.569 108.800 -0.040 0.000 2.716 107 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.686 107 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.686 107 G C 0.113 174.990 174.900 -0.038 0.000 1.337 107 G CA 0.107 45.181 45.100 -0.043 0.000 0.829 107 G HN 0.789 nan 8.290 nan 0.000 0.599 108 E N -0.191 119.989 120.200 -0.034 0.000 2.118 108 E HA -0.188 4.161 4.350 -0.001 0.000 0.195 108 E C 2.130 178.721 176.600 -0.014 0.000 0.992 108 E CA 2.162 58.545 56.400 -0.029 0.000 0.804 108 E CB -0.415 29.267 29.700 -0.030 0.000 0.741 108 E HN 0.557 nan 8.360 nan 0.000 0.458 109 T N 0.547 115.097 114.554 -0.006 0.000 2.708 109 T HA -0.090 4.260 4.350 -0.001 0.000 0.266 109 T C 1.894 176.617 174.700 0.039 0.000 1.037 109 T CA 1.450 63.557 62.100 0.013 0.000 1.146 109 T CB -0.757 68.117 68.868 0.009 0.000 0.865 109 T HN 0.500 nan 8.240 nan 0.000 0.435 110 G N 1.131 109.955 108.800 0.039 0.000 2.446 110 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.217 110 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.217 110 G C 1.715 176.685 174.900 0.117 0.000 1.168 110 G CA 1.008 46.163 45.100 0.091 0.000 0.771 110 G HN 0.439 nan 8.290 nan 0.000 0.551 111 V N 1.641 121.529 119.914 -0.043 0.000 2.358 111 V HA -0.092 4.027 4.120 -0.001 0.000 0.246 111 V C 3.313 179.428 176.094 0.035 0.000 1.047 111 V CA 1.819 64.026 62.300 -0.155 0.000 1.035 111 V CB -0.929 30.772 31.823 -0.203 0.000 0.658 111 V HN 0.464 nan 8.190 nan 0.000 0.452 112 A N 0.659 123.505 122.820 0.042 0.000 2.139 112 A HA -0.111 4.208 4.320 -0.001 0.000 0.221 112 A C 2.226 179.874 177.584 0.108 0.000 1.159 112 A CA 1.705 53.778 52.037 0.059 0.000 0.662 112 A CB -0.918 18.101 19.000 0.032 0.000 0.796 112 A HN 0.578 nan 8.150 nan 0.000 0.463 113 G N -2.100 106.807 108.800 0.177 0.000 2.744 113 G HA2 0.111 4.070 3.960 -0.001 0.000 0.211 113 G HA3 0.111 4.070 3.960 -0.001 0.000 0.211 113 G C 0.577 175.561 174.900 0.140 0.000 1.143 113 G CA -0.060 45.127 45.100 0.145 0.000 0.788 113 G HN 0.481 nan 8.290 nan 0.000 0.534 114 F N 1.987 121.914 119.950 -0.039 0.000 2.913 114 F HA 0.149 4.675 4.527 -0.003 0.000 0.306 114 F C 2.064 177.838 175.800 -0.043 0.000 1.205 114 F CA -0.473 57.501 58.000 -0.043 0.000 1.359 114 F CB -0.110 38.845 39.000 -0.074 0.000 1.260 114 F HN -0.039 nan 8.300 nan 0.000 0.545 115 T N -0.378 114.225 114.554 0.082 0.000 2.649 115 T HA -0.289 4.060 4.350 -0.001 0.000 0.268 115 T C 1.944 176.656 174.700 0.019 0.000 1.036 115 T CA 1.872 63.994 62.100 0.037 0.000 1.157 115 T CB -0.139 68.733 68.868 0.006 0.000 0.861 115 T HN 0.423 nan 8.240 nan 0.000 0.445 116 N N 0.869 119.571 118.700 0.003 0.000 2.216 116 N HA -0.006 4.733 4.740 -0.001 0.000 0.183 116 N C 2.156 177.666 175.510 -0.000 0.000 1.017 116 N CA 1.057 54.102 53.050 -0.008 0.000 0.861 116 N CB -0.384 38.089 38.487 -0.024 0.000 0.986 116 N HN 0.331 nan 8.380 nan 0.000 0.428 117 S N 1.470 117.191 115.700 0.035 0.000 2.406 117 S HA 0.092 4.562 4.470 -0.001 0.000 0.228 117 S C 2.189 176.771 174.600 -0.030 0.000 1.020 117 S CA 0.384 58.596 58.200 0.020 0.000 0.965 117 S CB -0.153 63.102 63.200 0.092 0.000 0.798 117 S HN 0.222 nan 8.310 nan 0.000 0.488 118 L N 1.280 122.502 121.223 -0.001 0.000 2.046 118 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 118 L C 2.831 179.681 176.870 -0.033 0.000 1.077 118 L CA 1.230 56.055 54.840 -0.024 0.000 0.747 118 L CB -0.469 41.597 42.059 0.011 0.000 0.896 118 L HN 0.274 nan 8.230 nan 0.000 0.432 119 R N 0.579 121.062 120.500 -0.028 0.000 2.081 119 R HA -0.166 4.174 4.340 -0.001 0.000 0.235 119 R C 2.229 178.485 176.300 -0.072 0.000 1.131 119 R CA 1.587 57.662 56.100 -0.041 0.000 0.960 119 R CB -0.170 30.111 30.300 -0.032 0.000 0.856 119 R HN 0.310 nan 8.270 nan 0.000 0.436 120 M N 0.472 120.025 119.600 -0.078 0.000 2.175 120 M HA -0.106 4.373 4.480 -0.001 0.000 0.264 120 M C 2.249 178.446 176.300 -0.171 0.000 1.063 120 M CA 1.303 56.532 55.300 -0.118 0.000 1.119 120 M CB -0.106 32.440 32.600 -0.090 0.000 1.377 120 M HN 0.144 nan 8.290 nan 0.000 0.415 121 L N -0.306 120.843 121.223 -0.122 0.000 2.093 121 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 121 L C 2.670 179.467 176.870 -0.122 0.000 1.085 121 L CA 1.347 56.135 54.840 -0.087 0.000 0.755 121 L CB -0.608 41.416 42.059 -0.057 0.000 0.904 121 L HN 0.414 nan 8.230 nan 0.000 0.435 122 Q N -0.121 119.626 119.800 -0.088 0.000 2.170 122 Q HA -0.233 4.107 4.340 -0.001 0.000 0.203 122 Q C 1.925 177.846 176.000 -0.132 0.000 0.976 122 Q CA 1.336 57.099 55.803 -0.067 0.000 0.858 122 Q CB 0.135 28.851 28.738 -0.036 0.000 0.907 122 Q HN 0.561 nan 8.270 nan 0.000 0.433 123 Q N -0.235 119.452 119.800 -0.188 0.000 2.444 123 Q HA 0.008 4.347 4.340 -0.001 0.000 0.206 123 Q C -0.361 175.411 176.000 -0.380 0.000 0.948 123 Q CA 0.188 55.858 55.803 -0.221 0.000 0.946 123 Q CB 0.427 29.056 28.738 -0.181 0.000 1.027 123 Q HN 0.182 nan 8.270 nan 0.000 0.513 124 K N 0.065 120.069 120.400 -0.661 0.000 3.160 124 K HA -0.203 4.116 4.320 -0.001 0.000 0.280 124 K C -0.643 175.197 176.600 -1.267 0.000 1.154 124 K CA 0.542 56.014 56.287 -1.359 0.000 0.822 124 K CB -1.323 30.674 32.500 -0.839 0.000 1.239 124 K HN 0.236 nan 8.250 nan 0.000 0.489 125 R N 0.468 120.520 120.500 -0.747 0.000 3.657 125 R HA 0.085 4.424 4.340 -0.001 0.000 0.220 125 R C 0.774 176.907 176.300 -0.278 0.000 1.548 125 R CA -0.303 55.542 56.100 -0.425 0.000 1.465 125 R CB -0.280 29.881 30.300 -0.233 0.000 1.330 125 R HN 0.265 nan 8.270 nan 0.000 0.707 126 W N 0.767 122.068 121.300 0.002 0.000 2.301 126 W HA -0.241 4.419 4.660 0.000 0.000 0.325 126 W C 1.148 177.679 176.519 0.020 0.000 1.250 126 W CA 0.994 58.348 57.345 0.016 0.000 1.261 126 W CB -0.167 29.312 29.460 0.031 0.000 1.157 126 W HN 0.383 nan 8.180 nan 0.000 0.473 127 D N -0.278 120.250 120.400 0.214 0.000 2.183 127 D HA -0.133 4.507 4.640 -0.001 0.000 0.203 127 D C 1.827 178.174 176.300 0.078 0.000 0.969 127 D CA 1.510 55.591 54.000 0.134 0.000 0.842 127 D CB -0.386 40.473 40.800 0.098 0.000 0.957 127 D HN 0.371 nan 8.370 nan 0.000 0.484 128 E N 0.656 120.880 120.200 0.040 0.000 2.158 128 E HA 0.016 4.366 4.350 -0.001 0.000 0.191 128 E C 2.013 178.626 176.600 0.020 0.000 0.982 128 E CA 0.797 57.204 56.400 0.012 0.000 0.823 128 E CB -0.072 29.616 29.700 -0.019 0.000 0.766 128 E HN 0.210 nan 8.360 nan 0.000 0.468 129 A N 1.835 124.674 122.820 0.032 0.000 1.969 129 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 129 A C 2.431 180.056 177.584 0.068 0.000 1.169 129 A CA 1.305 53.359 52.037 0.028 0.000 0.635 129 A CB -0.510 18.498 19.000 0.014 0.000 0.810 129 A HN 0.282 nan 8.150 nan 0.000 0.445 130 A N -0.452 122.434 122.820 0.109 0.000 1.902 130 A HA -0.016 4.303 4.320 -0.001 0.000 0.217 130 A C 2.203 179.828 177.584 0.067 0.000 1.181 130 A CA 1.828 53.943 52.037 0.129 0.000 0.623 130 A CB -0.828 18.259 19.000 0.144 0.000 0.818 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 V N 0.954 120.890 119.914 0.036 0.000 2.358 131 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 131 V C 2.476 178.561 176.094 -0.015 0.000 1.047 131 V CA 2.003 64.297 62.300 -0.010 0.000 1.035 131 V CB -0.924 30.894 31.823 -0.009 0.000 0.658 131 V HN 0.739 nan 8.190 nan 0.000 0.452 132 N N 0.375 119.084 118.700 0.016 0.000 2.120 132 N HA -0.153 4.586 4.740 -0.001 0.000 0.188 132 N C 1.914 177.472 175.510 0.080 0.000 1.024 132 N CA 1.501 54.565 53.050 0.024 0.000 0.852 132 N CB -0.085 38.416 38.487 0.023 0.000 1.003 132 N HN 0.419 nan 8.380 nan 0.000 0.424 133 L N 0.853 122.167 121.223 0.151 0.000 2.127 133 L HA -0.141 4.199 4.340 -0.001 0.000 0.211 133 L C 2.588 179.654 176.870 0.327 0.000 1.089 133 L CA 1.172 56.221 54.840 0.348 0.000 0.757 133 L CB -0.442 41.876 42.059 0.432 0.000 0.899 133 L HN 0.196 nan 8.230 nan 0.000 0.434 134 A N -0.214 122.613 122.820 0.012 0.000 2.015 134 A HA -0.136 4.183 4.320 -0.001 0.000 0.219 134 A C 1.415 178.813 177.584 -0.310 0.000 1.163 134 A CA 0.949 52.710 52.037 -0.461 0.000 0.646 134 A CB -0.284 18.285 19.000 -0.719 0.000 0.806 134 A HN 0.302 nan 8.150 nan 0.000 0.448 135 K N 1.737 122.086 120.400 -0.086 0.000 2.480 135 K HA 0.222 4.541 4.320 -0.001 0.000 0.241 135 K C -0.572 176.056 176.600 0.046 0.000 1.261 135 K CA 0.272 56.543 56.287 -0.027 0.000 1.193 135 K CB -0.253 32.226 32.500 -0.034 0.000 1.598 135 K HN 0.521 nan 8.250 nan 0.000 0.278 136 S N -1.115 114.676 115.700 0.151 0.000 2.570 136 S HA 0.281 4.750 4.470 -0.001 0.000 0.270 136 S C 0.576 175.339 174.600 0.271 0.000 1.149 136 S CA -1.189 57.135 58.200 0.206 0.000 0.837 136 S CB 2.038 65.505 63.200 0.445 0.000 1.124 136 S HN 0.493 nan 8.310 nan 0.000 0.465 137 R N -0.116 120.523 120.500 0.232 0.000 2.096 137 R HA -0.113 4.226 4.340 -0.001 0.000 0.235 137 R C 1.844 178.325 176.300 0.301 0.000 1.127 137 R CA 1.934 58.164 56.100 0.218 0.000 0.968 137 R CB -0.494 29.912 30.300 0.177 0.000 0.861 137 R HN 0.795 nan 8.270 nan 0.000 0.440 138 W N 0.685 122.118 121.300 0.222 0.000 2.335 138 W HA -0.300 4.361 4.660 0.000 0.000 0.311 138 W C 1.860 178.515 176.519 0.226 0.000 1.213 138 W CA 1.832 59.318 57.345 0.236 0.000 1.274 138 W CB -0.872 28.797 29.460 0.349 0.000 1.148 138 W HN 0.215 nan 8.180 nan 0.000 0.498 139 Y N 1.775 122.081 120.300 0.011 0.000 2.242 139 Y HA -0.187 4.362 4.550 -0.001 0.000 0.291 139 Y C 2.018 177.822 175.900 -0.160 0.000 1.137 139 Y CA 2.614 60.526 58.100 -0.314 0.000 1.181 139 Y CB -0.904 37.482 38.460 -0.123 0.000 0.989 139 Y HN 0.031 nan 8.280 nan 0.000 0.527 140 N N -0.423 118.329 118.700 0.086 0.000 2.244 140 N HA -0.168 4.571 4.740 -0.001 0.000 0.183 140 N C 1.622 177.076 175.510 -0.093 0.000 1.016 140 N CA 1.369 54.408 53.050 -0.018 0.000 0.866 140 N CB -0.086 38.454 38.487 0.087 0.000 0.980 140 N HN 0.381 nan 8.380 nan 0.000 0.430 141 Q N -0.459 119.312 119.800 -0.047 0.000 2.212 141 Q HA 0.046 4.386 4.340 -0.001 0.000 0.199 141 Q C 0.430 176.369 176.000 -0.102 0.000 0.950 141 Q CA 1.084 56.859 55.803 -0.046 0.000 0.863 141 Q CB 0.167 28.919 28.738 0.023 0.000 0.944 141 Q HN 0.455 nan 8.270 nan 0.000 0.465 142 T N -2.239 112.207 114.554 -0.181 0.000 3.542 142 T HA 0.271 4.620 4.350 -0.001 0.000 0.276 142 T C -2.383 172.091 174.700 -0.376 0.000 1.412 142 T CA -1.468 60.506 62.100 -0.209 0.000 1.664 142 T CB 1.242 70.047 68.868 -0.104 0.000 0.863 142 T HN -0.137 nan 8.240 nan 0.000 0.661 143 P HA -0.130 nan 4.420 nan 0.000 0.216 143 P C 1.383 178.420 177.300 -0.437 0.000 1.153 143 P CA 1.222 63.918 63.100 -0.673 0.000 0.858 143 P CB 0.159 31.482 31.700 -0.629 0.000 0.789 144 N N -0.403 118.130 118.700 -0.278 0.000 2.120 144 N HA -0.150 4.589 4.740 -0.001 0.000 0.188 144 N C 1.996 177.404 175.510 -0.170 0.000 1.024 144 N CA 0.983 53.917 53.050 -0.194 0.000 0.852 144 N CB -0.679 37.724 38.487 -0.140 0.000 1.003 144 N HN 0.221 nan 8.380 nan 0.000 0.424 145 R N 0.941 121.347 120.500 -0.156 0.000 2.066 145 R HA 0.006 4.346 4.340 -0.001 0.000 0.232 145 R C 2.052 178.293 176.300 -0.099 0.000 1.131 145 R CA 1.361 57.417 56.100 -0.074 0.000 0.955 145 R CB -0.260 30.046 30.300 0.010 0.000 0.851 145 R HN 0.127 nan 8.270 nan 0.000 0.432 146 A N 1.665 124.276 122.820 -0.348 0.000 1.917 146 A HA -0.211 4.108 4.320 -0.001 0.000 0.219 146 A C 2.012 179.488 177.584 -0.180 0.000 1.182 146 A CA 1.904 53.564 52.037 -0.627 0.000 0.633 146 A CB -0.422 17.785 19.000 -1.321 0.000 0.819 146 A HN 0.431 nan 8.150 nan 0.000 0.448 147 K N -0.664 119.672 120.400 -0.108 0.000 2.097 147 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 147 K C 2.282 178.889 176.600 0.011 0.000 1.049 147 K CA 1.422 57.719 56.287 0.017 0.000 0.933 147 K CB -0.218 32.278 32.500 -0.006 0.000 0.717 147 K HN 0.414 nan 8.250 nan 0.000 0.442 148 R N 0.638 121.104 120.500 -0.058 0.000 2.073 148 R HA -0.090 4.249 4.340 -0.001 0.000 0.234 148 R C 2.387 178.752 176.300 0.108 0.000 1.134 148 R CA 1.261 57.288 56.100 -0.123 0.000 0.952 148 R CB -0.531 29.502 30.300 -0.445 0.000 0.850 148 R HN 0.012 nan 8.270 nan 0.000 0.433 149 V N 1.554 121.602 119.914 0.222 0.000 2.343 149 V HA -0.243 3.877 4.120 -0.001 0.000 0.247 149 V C 2.302 178.538 176.094 0.237 0.000 1.051 149 V CA 1.712 64.174 62.300 0.270 0.000 1.036 149 V CB -0.377 31.716 31.823 0.449 0.000 0.654 149 V HN 0.285 nan 8.190 nan 0.000 0.451 150 I N -0.183 120.608 120.570 0.368 0.000 2.226 150 I HA -0.241 3.928 4.170 -0.001 0.000 0.245 150 I C 2.508 178.783 176.117 0.263 0.000 1.100 150 I CA 1.815 63.368 61.300 0.421 0.000 1.374 150 I CB -0.571 37.635 38.000 0.342 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.044 114.599 114.554 0.148 0.000 2.867 151 T HA -0.141 4.208 4.350 -0.001 0.000 0.268 151 T C 1.869 176.585 174.700 0.027 0.000 1.057 151 T CA 1.802 63.950 62.100 0.080 0.000 1.136 151 T CB -0.213 68.680 68.868 0.042 0.000 0.874 151 T HN 0.379 nan 8.240 nan 0.000 0.466 152 T N 1.323 115.878 114.554 0.002 0.000 2.777 152 T HA 0.017 4.366 4.350 -0.001 0.000 0.266 152 T C 1.566 176.127 174.700 -0.231 0.000 1.040 152 T CA 1.007 63.011 62.100 -0.160 0.000 1.141 152 T CB -0.472 68.273 68.868 -0.204 0.000 0.868 152 T HN 0.388 nan 8.240 nan 0.000 0.444 153 F N 0.935 120.841 119.950 -0.074 0.000 2.146 153 F HA 0.014 4.541 4.527 -0.001 0.000 0.298 153 F C 2.805 178.495 175.800 -0.183 0.000 1.096 153 F CA 0.822 58.756 58.000 -0.109 0.000 1.275 153 F CB -0.089 38.950 39.000 0.064 0.000 1.008 153 F HN -0.053 nan 8.300 nan 0.000 0.480 154 R N 0.053 120.633 120.500 0.133 0.000 2.070 154 R HA -0.164 4.175 4.340 -0.001 0.000 0.233 154 R C 2.201 178.436 176.300 -0.109 0.000 1.137 154 R CA 2.080 58.231 56.100 0.085 0.000 0.945 154 R CB -0.500 29.867 30.300 0.111 0.000 0.845 154 R HN 0.337 nan 8.270 nan 0.000 0.430 155 T N -4.007 110.460 114.554 -0.144 0.000 3.044 155 T HA 0.173 4.522 4.350 -0.001 0.000 0.250 155 T C 1.254 175.767 174.700 -0.312 0.000 1.081 155 T CA 0.538 62.527 62.100 -0.186 0.000 1.040 155 T CB 0.725 69.531 68.868 -0.103 0.000 0.962 155 T HN 0.429 nan 8.240 nan 0.000 0.506 156 G N 1.617 110.163 108.800 -0.423 0.000 2.166 156 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.260 156 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.260 156 G C 0.294 174.955 174.900 -0.398 0.000 0.986 156 G CA 1.016 45.834 45.100 -0.471 0.000 0.683 156 G HN 1.277 nan 8.290 nan 0.000 0.527 157 T N -4.718 109.635 114.554 -0.336 0.000 2.858 157 T HA 0.571 4.921 4.350 -0.001 0.000 0.285 157 T C 0.390 174.904 174.700 -0.310 0.000 1.052 157 T CA -0.411 61.510 62.100 -0.298 0.000 1.009 157 T CB 1.200 70.005 68.868 -0.105 0.000 1.241 157 T HN 0.294 nan 8.240 nan 0.000 0.542 158 W N 0.650 121.944 121.300 -0.009 0.000 3.400 158 W HA 0.232 4.892 4.660 -0.001 0.000 0.347 158 W C 0.986 177.561 176.519 0.093 0.000 1.218 158 W CA -0.588 56.786 57.345 0.049 0.000 1.837 158 W CB -0.052 29.420 29.460 0.021 0.000 1.067 158 W HN 0.729 nan 8.180 nan 0.000 0.701 159 D N 1.007 121.523 120.400 0.193 0.000 2.133 159 D HA -0.265 4.374 4.640 -0.001 0.000 0.192 159 D C 2.197 178.563 176.300 0.110 0.000 1.001 159 D CA 1.936 56.015 54.000 0.130 0.000 0.844 159 D CB -0.781 40.056 40.800 0.061 0.000 0.944 159 D HN 0.243 nan 8.370 nan 0.000 0.447 160 A N -0.401 122.474 122.820 0.092 0.000 2.125 160 A HA -0.154 4.165 4.320 -0.001 0.000 0.219 160 A C 1.514 178.985 177.584 -0.188 0.000 1.156 160 A CA 0.929 52.928 52.037 -0.063 0.000 0.671 160 A CB -0.630 18.294 19.000 -0.126 0.000 0.794 160 A HN 0.314 nan 8.150 nan 0.000 0.459 161 Y N -0.466 119.900 120.300 0.109 0.000 2.458 161 Y HA 0.196 4.745 4.550 -0.001 0.000 0.254 161 Y C 0.490 176.415 175.900 0.041 0.000 1.120 161 Y CA -0.090 58.061 58.100 0.084 0.000 1.282 161 Y CB 0.354 38.888 38.460 0.124 0.000 1.109 161 Y HN 0.074 nan 8.280 nan 0.000 0.526 162 K N 1.541 122.040 120.400 0.164 0.000 2.322 162 K HA 0.136 4.456 4.320 -0.001 0.000 0.283 162 K C -0.117 176.511 176.600 0.045 0.000 1.042 162 K CA 0.319 56.661 56.287 0.092 0.000 0.958 162 K CB 0.561 33.114 32.500 0.088 0.000 0.984 162 K HN 0.155 nan 8.250 nan 0.000 0.473 163 N N -0.256 118.462 118.700 0.029 0.000 2.363 163 N HA -0.159 4.580 4.740 -0.001 0.000 0.202 163 N C -0.003 175.511 175.510 0.006 0.000 1.661 163 N CA 0.806 53.862 53.050 0.010 0.000 3.433 163 N CB -1.105 37.382 38.487 -0.000 0.000 1.416 163 N HN 0.338 nan 8.380 nan 0.000 1.054 164 L N 0.000 121.228 121.223 0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.845 54.840 0.009 0.000 0.813 164 L CB 0.000 42.062 42.059 0.006 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502