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 1g0j_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TSFRTGTWDA 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 0.000 175.758 176.300 -0.903 0.000 1.140 1 M CA 0.000 54.756 55.300 -0.907 0.000 0.988 1 M CB 0.000 31.627 32.600 -1.621 0.000 1.302 2 N N 2.003 120.273 118.700 -0.716 0.000 3.039 2 N HA 0.482 5.221 4.740 -0.001 0.000 0.257 2 N C -0.122 175.244 175.510 -0.241 0.000 1.497 2 N CA -0.769 52.088 53.050 -0.323 0.000 0.861 2 N CB 0.308 38.761 38.487 -0.058 0.000 1.479 2 N HN 0.597 nan 8.380 nan 0.000 0.547 3 I N -0.301 120.232 120.570 -0.061 0.000 2.264 3 I HA -0.039 4.131 4.170 -0.001 0.000 0.248 3 I C 1.107 177.072 176.117 -0.253 0.000 1.111 3 I CA 1.421 62.624 61.300 -0.162 0.000 1.382 3 I CB -0.582 37.277 38.000 -0.234 0.000 1.060 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.832 120.709 119.950 -0.122 0.000 2.113 4 F HA -0.143 4.384 4.527 -0.001 0.000 0.297 4 F C 2.518 178.367 175.800 0.081 0.000 1.103 4 F CA 1.735 59.709 58.000 -0.042 0.000 1.248 4 F CB -0.714 38.237 39.000 -0.082 0.000 0.999 4 F HN 0.095 nan 8.300 nan 0.000 0.475 5 E N -0.092 120.178 120.200 0.117 0.000 2.077 5 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 5 E C 2.219 178.765 176.600 -0.090 0.000 0.989 5 E CA 1.286 57.680 56.400 -0.010 0.000 0.800 5 E CB -0.277 29.338 29.700 -0.141 0.000 0.746 5 E HN 0.410 nan 8.360 nan 0.000 0.452 6 M N 0.717 120.184 119.600 -0.221 0.000 2.065 6 M HA -0.201 4.278 4.480 -0.001 0.000 0.259 6 M C 2.146 178.369 176.300 -0.128 0.000 1.069 6 M CA 1.575 56.670 55.300 -0.341 0.000 1.110 6 M CB -0.042 32.317 32.600 -0.402 0.000 1.328 6 M HN 0.123 nan 8.290 nan 0.000 0.405 7 L N -0.287 120.887 121.223 -0.081 0.000 2.141 7 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 7 L C 2.591 179.424 176.870 -0.062 0.000 1.094 7 L CA 0.970 55.763 54.840 -0.079 0.000 0.763 7 L CB -0.568 41.373 42.059 -0.197 0.000 0.908 7 L HN 0.344 nan 8.230 nan 0.000 0.437 8 R N 0.807 121.303 120.500 -0.007 0.000 2.120 8 R HA -0.131 4.208 4.340 -0.001 0.000 0.234 8 R C 1.983 178.257 176.300 -0.043 0.000 1.123 8 R CA 1.536 57.572 56.100 -0.107 0.000 0.975 8 R CB -0.432 29.852 30.300 -0.027 0.000 0.866 8 R HN 0.278 nan 8.270 nan 0.000 0.446 9 I N 0.336 120.920 120.570 0.023 0.000 2.233 9 I HA -0.216 3.953 4.170 -0.001 0.000 0.243 9 I C 1.415 177.585 176.117 0.088 0.000 1.093 9 I CA 1.454 62.800 61.300 0.076 0.000 1.380 9 I CB -0.253 37.855 38.000 0.180 0.000 1.067 9 I HN 0.181 nan 8.210 nan 0.000 0.413 10 D N 0.388 120.862 120.400 0.124 0.000 2.178 10 D HA -0.128 4.511 4.640 -0.001 0.000 0.202 10 D C 2.063 178.413 176.300 0.083 0.000 0.974 10 D CA 1.072 55.148 54.000 0.127 0.000 0.841 10 D CB -0.022 40.885 40.800 0.178 0.000 0.953 10 D HN 0.329 nan 8.370 nan 0.000 0.478 11 E N -0.081 120.145 120.200 0.043 0.000 2.307 11 E HA 0.222 4.571 4.350 -0.001 0.000 0.195 11 E C 1.366 177.977 176.600 0.018 0.000 0.975 11 E CA 0.495 56.934 56.400 0.066 0.000 0.878 11 E CB 0.768 30.511 29.700 0.072 0.000 0.845 11 E HN 0.190 nan 8.360 nan 0.000 0.488 12 G N 1.557 110.335 108.800 -0.037 0.000 2.741 12 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.222 12 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.222 12 G C -0.941 173.904 174.900 -0.091 0.000 1.364 12 G CA -0.134 44.925 45.100 -0.068 0.000 0.866 12 G HN 0.198 nan 8.290 nan 0.000 0.555 13 L N -0.359 120.808 121.223 -0.094 0.000 2.476 13 L HA 0.879 5.218 4.340 -0.001 0.000 0.269 13 L C -0.197 176.628 176.870 -0.076 0.000 0.965 13 L CA -0.614 54.182 54.840 -0.072 0.000 0.845 13 L CB 1.771 43.789 42.059 -0.067 0.000 1.259 13 L HN 0.813 nan 8.230 nan 0.000 0.403 14 R N 5.233 125.714 120.500 -0.031 0.000 2.575 14 R HA 0.495 4.834 4.340 -0.001 0.000 0.293 14 R C -0.009 176.344 176.300 0.089 0.000 0.983 14 R CA -0.699 55.382 56.100 -0.031 0.000 0.887 14 R CB 1.930 32.094 30.300 -0.228 0.000 1.184 14 R HN 0.738 nan 8.270 nan 0.000 0.445 15 L N 1.365 122.624 121.223 0.061 0.000 2.592 15 L HA 0.169 4.508 4.340 -0.001 0.000 0.227 15 L C 0.453 177.377 176.870 0.090 0.000 1.127 15 L CA 0.387 55.269 54.840 0.070 0.000 0.884 15 L CB -0.139 41.943 42.059 0.038 0.000 1.065 15 L HN 0.326 nan 8.230 nan 0.000 0.457 16 K N 0.736 121.208 120.400 0.121 0.000 2.318 16 K HA 0.435 4.754 4.320 -0.001 0.000 0.249 16 K C -0.381 176.348 176.600 0.215 0.000 0.942 16 K CA -0.579 55.784 56.287 0.127 0.000 0.808 16 K CB 1.343 33.900 32.500 0.095 0.000 1.189 16 K HN -0.116 nan 8.250 nan 0.000 0.428 17 I N 5.042 125.706 120.570 0.156 0.000 2.826 17 I HA -0.033 4.136 4.170 -0.001 0.000 0.295 17 I C -0.189 176.093 176.117 0.275 0.000 1.213 17 I CA 0.711 62.105 61.300 0.157 0.000 1.436 17 I CB -0.201 37.828 38.000 0.049 0.000 1.348 17 I HN 0.676 nan 8.210 nan 0.000 0.570 18 Y N 4.449 124.857 120.300 0.181 0.000 2.677 18 Y HA 0.638 5.187 4.550 -0.001 0.000 0.334 18 Y C -1.253 174.748 175.900 0.167 0.000 1.154 18 Y CA -1.578 56.618 58.100 0.160 0.000 1.070 18 Y CB 0.967 39.483 38.460 0.093 0.000 1.294 18 Y HN 0.240 nan 8.280 nan 0.000 0.475 19 K N 2.243 122.757 120.400 0.190 0.000 2.185 19 K HA 0.219 4.538 4.320 -0.001 0.000 0.269 19 K C -0.930 175.726 176.600 0.094 0.000 0.987 19 K CA -0.822 55.448 56.287 -0.029 0.000 0.865 19 K CB 1.256 33.686 32.500 -0.117 0.000 1.090 19 K HN 0.831 nan 8.250 nan 0.000 0.450 20 D N 0.715 121.100 120.400 -0.024 0.000 2.398 20 D HA -0.078 4.562 4.640 -0.001 0.000 0.264 20 D C 1.201 177.518 176.300 0.028 0.000 1.263 20 D CA -0.147 53.910 54.000 0.094 0.000 1.037 20 D CB -0.056 40.790 40.800 0.077 0.000 1.101 20 D HN 0.559 nan 8.370 nan 0.000 0.551 21 T N -2.917 111.662 114.554 0.041 0.000 2.881 21 T HA -0.147 4.202 4.350 -0.001 0.000 0.270 21 T C 1.073 175.720 174.700 -0.089 0.000 1.068 21 T CA 0.979 63.075 62.100 -0.005 0.000 1.131 21 T CB -0.278 68.604 68.868 0.024 0.000 0.871 21 T HN 0.417 nan 8.240 nan 0.000 0.479 22 E N 0.971 121.063 120.200 -0.179 0.000 2.479 22 E HA 0.246 4.595 4.350 -0.001 0.000 0.193 22 E C 1.619 177.851 176.600 -0.614 0.000 1.049 22 E CA 0.543 56.709 56.400 -0.389 0.000 0.870 22 E CB 0.038 29.436 29.700 -0.505 0.000 0.944 22 E HN 0.755 nan 8.360 nan 0.000 0.492 23 G N 1.188 109.729 108.800 -0.430 0.000 2.141 23 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 23 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 23 G C -0.109 174.531 174.900 -0.432 0.000 0.982 23 G CA -0.022 44.847 45.100 -0.386 0.000 0.662 23 G HN 0.303 nan 8.290 nan 0.000 0.527 24 Y N -0.663 119.522 120.300 -0.192 0.000 2.320 24 Y HA 0.559 5.108 4.550 -0.001 0.000 0.324 24 Y C 1.003 176.744 175.900 -0.264 0.000 1.190 24 Y CA -1.385 56.578 58.100 -0.228 0.000 1.215 24 Y CB 0.810 39.202 38.460 -0.115 0.000 1.221 24 Y HN 0.161 nan 8.280 nan 0.000 0.486 25 Y N 1.826 122.180 120.300 0.090 0.000 2.544 25 Y HA 0.129 4.678 4.550 -0.001 0.000 0.330 25 Y C 0.471 176.288 175.900 -0.139 0.000 1.136 25 Y CA 0.412 58.482 58.100 -0.050 0.000 1.417 25 Y CB 0.493 38.943 38.460 -0.017 0.000 1.229 25 Y HN 0.554 nan 8.280 nan 0.000 0.532 26 T N 4.580 119.034 114.554 -0.166 0.000 2.841 26 T HA 0.668 5.017 4.350 -0.001 0.000 0.296 26 T C -1.346 173.133 174.700 -0.369 0.000 1.166 26 T CA -0.729 61.176 62.100 -0.326 0.000 1.007 26 T CB 2.129 70.630 68.868 -0.612 0.000 1.253 26 T HN 0.531 nan 8.240 nan 0.000 0.511 27 I N -0.624 119.913 120.570 -0.055 0.000 3.093 27 I HA 0.573 4.742 4.170 -0.001 0.000 0.308 27 I C 0.569 176.865 176.117 0.298 0.000 1.303 27 I CA 0.374 61.783 61.300 0.183 0.000 0.975 27 I CB 1.610 39.698 38.000 0.147 0.000 1.286 27 I HN 0.927 nan 8.210 nan 0.000 0.459 28 G N 4.246 113.219 108.800 0.287 0.000 2.561 28 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.289 28 G C -0.075 174.927 174.900 0.170 0.000 1.169 28 G CA 0.386 45.597 45.100 0.185 0.000 0.980 28 G HN 0.746 nan 8.290 nan 0.000 0.550 29 I N 2.751 123.377 120.570 0.094 0.000 2.325 29 I HA 0.473 4.642 4.170 -0.001 0.000 0.285 29 I C 1.414 177.658 176.117 0.213 0.000 1.128 29 I CA 0.850 62.125 61.300 -0.042 0.000 1.261 29 I CB 0.194 37.829 38.000 -0.607 0.000 1.529 29 I HN 1.768 nan 8.210 nan 0.000 0.557 30 G N 2.679 111.668 108.800 0.315 0.000 2.198 30 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 30 G C 0.173 175.235 174.900 0.271 0.000 1.025 30 G CA 0.021 45.345 45.100 0.373 0.000 0.769 30 G HN 0.734 nan 8.290 nan 0.000 0.507 31 H N -0.335 118.830 119.070 0.158 0.000 2.934 31 H HA 0.520 5.075 4.556 -0.001 0.000 0.273 31 H C 0.688 176.014 175.328 -0.003 0.000 1.121 31 H CA -0.752 55.333 56.048 0.061 0.000 1.451 31 H CB 0.437 30.255 29.762 0.093 0.000 1.469 31 H HN 0.391 nan 8.280 nan 0.000 0.476 32 L N 5.605 126.559 121.223 -0.449 0.000 2.455 32 L HA 0.076 4.416 4.340 -0.001 0.000 0.272 32 L C -0.170 176.505 176.870 -0.325 0.000 1.174 32 L CA 0.442 55.103 54.840 -0.299 0.000 0.869 32 L CB 0.319 42.230 42.059 -0.247 0.000 1.130 32 L HN 0.869 nan 8.230 nan 0.000 0.474 33 L N 2.939 124.099 121.223 -0.105 0.000 2.200 33 L HA 0.262 4.602 4.340 -0.001 0.000 0.200 33 L C 0.781 177.629 176.870 -0.037 0.000 1.072 33 L CA 0.772 55.602 54.840 -0.018 0.000 0.787 33 L CB 0.011 42.104 42.059 0.057 0.000 0.957 33 L HN 0.807 nan 8.230 nan 0.000 0.459 34 T N -1.932 112.608 114.554 -0.024 0.000 2.893 34 T HA 0.197 4.546 4.350 -0.001 0.000 0.337 34 T C -0.422 174.213 174.700 -0.109 0.000 1.587 34 T CA -0.643 61.425 62.100 -0.053 0.000 1.066 34 T CB 1.534 70.410 68.868 0.015 0.000 1.414 34 T HN -0.012 nan 8.240 nan 0.000 0.488 35 K N 1.061 121.309 120.400 -0.254 0.000 2.393 35 K HA 0.193 4.512 4.320 -0.001 0.000 0.193 35 K C 0.934 177.483 176.600 -0.084 0.000 1.026 35 K CA -0.068 55.926 56.287 -0.488 0.000 1.064 35 K CB 0.346 32.421 32.500 -0.708 0.000 0.833 35 K HN 0.474 nan 8.250 nan 0.000 0.521 36 S N 1.890 117.593 115.700 0.007 0.000 2.562 36 S HA 0.090 4.559 4.470 -0.001 0.000 0.281 36 S C -1.788 172.926 174.600 0.189 0.000 1.333 36 S CA -1.330 56.918 58.200 0.081 0.000 1.052 36 S CB 0.739 63.974 63.200 0.058 0.000 0.884 36 S HN -0.064 nan 8.310 nan 0.000 0.506 37 P HA 0.071 nan 4.420 nan 0.000 0.237 37 P C 0.083 177.563 177.300 0.301 0.000 1.178 37 P CA 0.322 63.537 63.100 0.191 0.000 0.766 37 P CB -0.004 31.763 31.700 0.110 0.000 0.876 38 S N 0.180 116.014 115.700 0.225 0.000 2.489 38 S HA 0.196 4.665 4.470 -0.001 0.000 0.277 38 S C 0.994 175.592 174.600 -0.004 0.000 1.230 38 S CA -0.696 57.582 58.200 0.129 0.000 1.053 38 S CB 0.182 63.413 63.200 0.052 0.000 0.955 38 S HN -0.130 nan 8.310 nan 0.000 0.488 39 L N 5.936 127.081 121.223 -0.130 0.000 2.275 39 L HA 0.050 4.389 4.340 -0.001 0.000 0.215 39 L C 1.800 178.500 176.870 -0.282 0.000 1.119 39 L CA 1.686 56.241 54.840 -0.475 0.000 0.790 39 L CB -0.585 41.297 42.059 -0.296 0.000 0.919 39 L HN 0.693 nan 8.230 nan 0.000 0.443 40 N N -0.034 118.585 118.700 -0.135 0.000 2.207 40 N HA -0.070 4.670 4.740 -0.001 0.000 0.182 40 N C 1.830 177.291 175.510 -0.082 0.000 1.020 40 N CA 1.293 54.289 53.050 -0.091 0.000 0.858 40 N CB -0.192 38.267 38.487 -0.046 0.000 0.991 40 N HN 0.478 nan 8.380 nan 0.000 0.427 41 A N 1.426 124.207 122.820 -0.065 0.000 1.933 41 A HA -0.012 4.307 4.320 -0.001 0.000 0.218 41 A C 2.401 179.948 177.584 -0.062 0.000 1.175 41 A CA 1.841 53.854 52.037 -0.040 0.000 0.628 41 A CB -0.655 18.341 19.000 -0.006 0.000 0.814 41 A HN 0.323 nan 8.150 nan 0.000 0.444 42 A N -0.202 122.539 122.820 -0.131 0.000 1.902 42 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 42 A C 2.108 179.621 177.584 -0.118 0.000 1.181 42 A CA 1.781 53.725 52.037 -0.154 0.000 0.623 42 A CB -0.414 18.343 19.000 -0.406 0.000 0.818 42 A HN 0.538 nan 8.150 nan 0.000 0.443 43 K N -0.405 119.914 120.400 -0.136 0.000 2.097 43 K HA -0.098 4.222 4.320 -0.001 0.000 0.206 43 K C 2.423 178.995 176.600 -0.047 0.000 1.049 43 K CA 1.307 57.544 56.287 -0.084 0.000 0.933 43 K CB -0.180 32.271 32.500 -0.081 0.000 0.717 43 K HN 0.464 nan 8.250 nan 0.000 0.442 44 S N 0.967 116.641 115.700 -0.044 0.000 2.368 44 S HA -0.136 4.333 4.470 -0.001 0.000 0.224 44 S C 1.812 176.404 174.600 -0.013 0.000 1.029 44 S CA 1.101 59.286 58.200 -0.025 0.000 0.988 44 S CB -0.042 63.145 63.200 -0.023 0.000 0.838 44 S HN 0.187 nan 8.310 nan 0.000 0.462 45 E N 0.886 121.079 120.200 -0.011 0.000 2.106 45 E HA -0.096 4.253 4.350 -0.001 0.000 0.192 45 E C 2.079 178.692 176.600 0.022 0.000 0.984 45 E CA 0.770 57.176 56.400 0.010 0.000 0.806 45 E CB -0.597 29.113 29.700 0.017 0.000 0.750 45 E HN 0.466 nan 8.360 nan 0.000 0.458 46 L N 2.020 123.251 121.223 0.013 0.000 2.012 46 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 46 L C 1.549 178.421 176.870 0.003 0.000 1.073 46 L CA 1.981 56.831 54.840 0.017 0.000 0.748 46 L CB -0.591 41.472 42.059 0.007 0.000 0.891 46 L HN -0.088 nan 8.230 nan 0.000 0.431 47 D N -0.376 120.022 120.400 -0.003 0.000 2.117 47 D HA -0.235 4.404 4.640 -0.001 0.000 0.197 47 D C 2.148 178.446 176.300 -0.003 0.000 0.987 47 D CA 1.546 55.543 54.000 -0.005 0.000 0.829 47 D CB -0.116 40.679 40.800 -0.008 0.000 0.961 47 D HN 0.451 nan 8.370 nan 0.000 0.460 48 K N 0.604 121.004 120.400 0.000 0.000 2.097 48 K HA -0.045 4.275 4.320 -0.001 0.000 0.205 48 K C 1.922 178.524 176.600 0.003 0.000 1.050 48 K CA 1.261 57.549 56.287 0.003 0.000 0.938 48 K CB -0.003 32.500 32.500 0.005 0.000 0.718 48 K HN 0.026 nan 8.250 nan 0.000 0.442 49 A N 1.003 123.827 122.820 0.005 0.000 1.929 49 A HA -0.042 4.278 4.320 -0.001 0.000 0.216 49 A C 1.939 179.506 177.584 -0.028 0.000 1.176 49 A CA 0.986 53.018 52.037 -0.009 0.000 0.628 49 A CB -0.242 18.748 19.000 -0.017 0.000 0.816 49 A HN 0.302 nan 8.150 nan 0.000 0.444 50 I N -1.452 119.104 120.570 -0.023 0.000 2.703 50 I HA 0.111 4.281 4.170 -0.001 0.000 0.259 50 I C 1.806 177.916 176.117 -0.011 0.000 1.151 50 I CA 1.377 62.665 61.300 -0.020 0.000 1.470 50 I CB -1.471 36.520 38.000 -0.015 0.000 1.112 50 I HN 0.519 nan 8.210 nan 0.000 0.437 51 G N 2.679 111.475 108.800 -0.008 0.000 2.142 51 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.225 51 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.225 51 G C 0.354 175.252 174.900 -0.004 0.000 1.015 51 G CA 0.400 45.497 45.100 -0.005 0.000 0.716 51 G HN 0.606 nan 8.290 nan 0.000 0.508 52 R N -1.986 118.512 120.500 -0.004 0.000 2.728 52 R HA 0.496 4.835 4.340 -0.001 0.000 0.274 52 R C -1.209 175.089 176.300 -0.004 0.000 1.030 52 R CA -0.952 55.147 56.100 -0.003 0.000 0.876 52 R CB 0.191 30.489 30.300 -0.002 0.000 1.259 52 R HN 0.020 nan 8.270 nan 0.000 0.468 53 N N 0.584 119.282 118.700 -0.004 0.000 2.415 53 N HA 0.058 4.797 4.740 -0.001 0.000 0.250 53 N C 0.643 176.151 175.510 -0.003 0.000 1.127 53 N CA 0.271 53.318 53.050 -0.005 0.000 0.945 53 N CB 1.338 39.823 38.487 -0.004 0.000 1.196 53 N HN 0.668 nan 8.380 nan 0.000 0.499 54 T N 0.135 114.687 114.554 -0.004 0.000 3.031 54 T HA 0.035 4.385 4.350 -0.001 0.000 0.254 54 T C 0.935 175.634 174.700 -0.001 0.000 1.060 54 T CA 0.174 62.274 62.100 -0.001 0.000 1.135 54 T CB -0.103 68.766 68.868 0.001 0.000 0.896 54 T HN 0.529 nan 8.240 nan 0.000 0.472 55 N N 0.813 119.509 118.700 -0.006 0.000 2.776 55 N HA -0.151 4.589 4.740 -0.001 0.000 0.250 55 N C 0.932 176.439 175.510 -0.005 0.000 1.112 55 N CA 1.494 54.540 53.050 -0.007 0.000 0.733 55 N CB -1.592 36.894 38.487 -0.003 0.000 1.097 55 N HN 1.194 nan 8.380 nan 0.000 0.558 56 G N -2.854 105.942 108.800 -0.007 0.000 2.162 56 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.260 56 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.260 56 G C -0.065 174.848 174.900 0.023 0.000 0.976 56 G CA 0.473 45.573 45.100 -0.000 0.000 0.655 56 G HN 0.919 nan 8.290 nan 0.000 0.533 57 V N 1.673 121.600 119.914 0.021 0.000 2.656 57 V HA 0.816 4.935 4.120 -0.001 0.000 0.307 57 V C 0.488 176.598 176.094 0.026 0.000 1.051 57 V CA -0.404 61.914 62.300 0.030 0.000 0.893 57 V CB 1.910 33.747 31.823 0.024 0.000 0.999 57 V HN 0.733 nan 8.190 nan 0.000 0.426 58 I N 0.638 121.228 120.570 0.033 0.000 3.145 58 I HA 0.885 5.054 4.170 -0.001 0.000 0.313 58 I C 0.186 176.318 176.117 0.025 0.000 1.122 58 I CA -0.638 60.677 61.300 0.026 0.000 0.987 58 I CB 2.514 40.531 38.000 0.028 0.000 1.236 58 I HN 0.658 nan 8.210 nan 0.000 0.453 59 T N -1.206 113.360 114.554 0.020 0.000 2.862 59 T HA 0.320 4.669 4.350 -0.001 0.000 0.276 59 T C 0.772 175.485 174.700 0.022 0.000 0.974 59 T CA -0.497 61.614 62.100 0.018 0.000 0.966 59 T CB 1.746 70.622 68.868 0.013 0.000 1.072 59 T HN 0.872 nan 8.240 nan 0.000 0.538 60 K N 0.150 120.561 120.400 0.019 0.000 2.032 60 K HA -0.183 4.136 4.320 -0.001 0.000 0.209 60 K C 1.645 178.263 176.600 0.029 0.000 1.048 60 K CA 2.057 58.357 56.287 0.021 0.000 0.927 60 K CB -0.467 32.041 32.500 0.013 0.000 0.712 60 K HN 0.685 nan 8.250 nan 0.000 0.441 61 D N 0.351 120.764 120.400 0.022 0.000 2.123 61 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 61 D C 1.667 177.986 176.300 0.031 0.000 0.992 61 D CA 1.377 55.391 54.000 0.024 0.000 0.833 61 D CB 0.131 40.939 40.800 0.013 0.000 0.954 61 D HN 0.320 nan 8.370 nan 0.000 0.455 62 E N -0.083 120.132 120.200 0.025 0.000 2.106 62 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 62 E C 2.095 178.715 176.600 0.034 0.000 0.984 62 E CA 0.862 57.275 56.400 0.021 0.000 0.806 62 E CB -0.070 29.637 29.700 0.011 0.000 0.750 62 E HN 0.247 nan 8.360 nan 0.000 0.458 63 A N 1.341 124.190 122.820 0.047 0.000 1.902 63 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 63 A C 1.897 179.558 177.584 0.129 0.000 1.181 63 A CA 1.498 53.578 52.037 0.071 0.000 0.623 63 A CB -0.373 18.662 19.000 0.059 0.000 0.818 63 A HN 0.157 nan 8.150 nan 0.000 0.443 64 E N -0.669 119.608 120.200 0.129 0.000 2.150 64 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 64 E C 2.043 178.765 176.600 0.204 0.000 0.985 64 E CA 1.179 57.705 56.400 0.210 0.000 0.814 64 E CB -0.065 29.720 29.700 0.140 0.000 0.752 64 E HN 0.678 nan 8.360 nan 0.000 0.466 65 K N 1.029 121.498 120.400 0.116 0.000 2.025 65 K HA -0.118 4.201 4.320 -0.001 0.000 0.207 65 K C 2.069 178.730 176.600 0.102 0.000 1.049 65 K CA 0.802 57.139 56.287 0.084 0.000 0.933 65 K CB -0.002 32.520 32.500 0.038 0.000 0.714 65 K HN 0.064 nan 8.250 nan 0.000 0.438 66 L N 0.295 121.565 121.223 0.078 0.000 2.042 66 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 66 L C 2.410 179.431 176.870 0.252 0.000 1.076 66 L CA 1.465 56.325 54.840 0.033 0.000 0.749 66 L CB -0.489 41.477 42.059 -0.157 0.000 0.893 66 L HN 0.269 nan 8.230 nan 0.000 0.432 67 F N 0.891 120.937 119.950 0.159 0.000 2.102 67 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 67 F C 2.527 178.516 175.800 0.315 0.000 1.105 67 F CA 1.268 59.435 58.000 0.278 0.000 1.239 67 F CB -0.035 39.119 39.000 0.256 0.000 0.991 67 F HN 0.158 nan 8.300 nan 0.000 0.474 68 N N 0.633 119.482 118.700 0.248 0.000 2.104 68 N HA -0.222 4.517 4.740 -0.001 0.000 0.190 68 N C 1.704 177.296 175.510 0.136 0.000 1.024 68 N CA 1.714 54.867 53.050 0.170 0.000 0.853 68 N CB -0.586 37.959 38.487 0.097 0.000 1.008 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N 0.328 120.206 119.800 0.131 0.000 2.084 69 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 69 Q C 1.153 177.223 176.000 0.118 0.000 0.978 69 Q CA 1.099 56.963 55.803 0.102 0.000 0.844 69 Q CB -0.023 28.764 28.738 0.082 0.000 0.898 69 Q HN 0.334 nan 8.270 nan 0.000 0.426 70 D N -0.070 120.445 120.400 0.193 0.000 2.144 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.199 70 D C 1.955 178.379 176.300 0.207 0.000 0.984 70 D CA 0.851 54.973 54.000 0.204 0.000 0.834 70 D CB -0.057 40.938 40.800 0.326 0.000 0.955 70 D HN 0.048 nan 8.370 nan 0.000 0.465 71 V N 0.853 120.856 119.914 0.148 0.000 2.358 71 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 71 V C 2.088 178.167 176.094 -0.026 0.000 1.047 71 V CA 1.699 63.980 62.300 -0.032 0.000 1.035 71 V CB -0.424 31.081 31.823 -0.530 0.000 0.658 71 V HN 0.074 nan 8.190 nan 0.000 0.452 72 D N 0.288 120.696 120.400 0.012 0.000 2.104 72 D HA -0.178 4.461 4.640 -0.001 0.000 0.194 72 D C 2.138 178.440 176.300 0.004 0.000 0.994 72 D CA 1.625 55.636 54.000 0.017 0.000 0.830 72 D CB -0.164 40.661 40.800 0.042 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.351 123.182 122.820 0.018 0.000 1.902 73 A HA -0.013 4.306 4.320 -0.001 0.000 0.217 73 A C 2.340 179.914 177.584 -0.017 0.000 1.181 73 A CA 2.217 54.254 52.037 0.000 0.000 0.623 73 A CB -1.062 17.941 19.000 0.005 0.000 0.818 73 A HN 0.328 nan 8.150 nan 0.000 0.443 74 A N -0.508 122.314 122.820 0.003 0.000 1.877 74 A HA -0.018 4.301 4.320 -0.001 0.000 0.216 74 A C 2.241 179.793 177.584 -0.053 0.000 1.186 74 A CA 1.846 53.883 52.037 -0.000 0.000 0.620 74 A CB -1.017 18.036 19.000 0.089 0.000 0.822 74 A HN 0.407 nan 8.150 nan 0.000 0.443 75 V N 0.053 119.926 119.914 -0.068 0.000 2.287 75 V HA -0.304 3.815 4.120 -0.001 0.000 0.248 75 V C 2.646 178.644 176.094 -0.161 0.000 1.053 75 V CA 2.393 64.608 62.300 -0.142 0.000 1.027 75 V CB -0.862 30.900 31.823 -0.102 0.000 0.646 75 V HN 0.537 nan 8.190 nan 0.000 0.447 76 R N 0.107 120.551 120.500 -0.093 0.000 2.096 76 R HA -0.085 4.254 4.340 -0.001 0.000 0.235 76 R C 2.472 178.723 176.300 -0.083 0.000 1.127 76 R CA 1.326 57.378 56.100 -0.080 0.000 0.968 76 R CB -0.798 29.476 30.300 -0.044 0.000 0.861 76 R HN 0.605 nan 8.270 nan 0.000 0.440 77 G N 1.176 109.931 108.800 -0.075 0.000 2.418 77 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 77 G C 1.437 176.285 174.900 -0.086 0.000 1.158 77 G CA 0.564 45.623 45.100 -0.067 0.000 0.771 77 G HN 0.157 nan 8.290 nan 0.000 0.545 78 I N 0.434 120.927 120.570 -0.129 0.000 2.179 78 I HA -0.136 4.034 4.170 -0.001 0.000 0.242 78 I C 2.616 178.633 176.117 -0.166 0.000 1.088 78 I CA 0.830 62.032 61.300 -0.163 0.000 1.357 78 I CB -0.161 37.656 38.000 -0.306 0.000 1.051 78 I HN 0.120 nan 8.210 nan 0.000 0.409 79 L N -0.038 121.063 121.223 -0.204 0.000 2.275 79 L HA -0.139 4.200 4.340 -0.001 0.000 0.215 79 L C 2.381 179.208 176.870 -0.071 0.000 1.119 79 L CA 1.045 55.801 54.840 -0.140 0.000 0.790 79 L CB -0.530 41.449 42.059 -0.134 0.000 0.919 79 L HN 0.194 nan 8.230 nan 0.000 0.443 80 R N -0.612 119.850 120.500 -0.064 0.000 2.280 80 R HA 0.058 4.397 4.340 -0.001 0.000 0.195 80 R C 0.713 176.995 176.300 -0.029 0.000 0.935 80 R CA -0.119 55.958 56.100 -0.039 0.000 1.033 80 R CB -0.046 30.233 30.300 -0.035 0.000 0.964 80 R HN 0.234 nan 8.270 nan 0.000 0.489 81 N N 1.021 119.701 118.700 -0.034 0.000 2.422 81 N HA 0.069 4.809 4.740 -0.001 0.000 0.264 81 N C 0.533 176.038 175.510 -0.008 0.000 1.063 81 N CA 0.092 53.129 53.050 -0.021 0.000 0.959 81 N CB 1.657 40.130 38.487 -0.023 0.000 1.087 81 N HN 0.038 nan 8.380 nan 0.000 0.483 82 A N 4.904 127.722 122.820 -0.003 0.000 1.978 82 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 82 A C 1.888 179.478 177.584 0.010 0.000 1.170 82 A CA 1.367 53.406 52.037 0.004 0.000 0.636 82 A CB -0.056 18.946 19.000 0.003 0.000 0.810 82 A HN 0.786 nan 8.150 nan 0.000 0.448 83 K N -0.805 119.601 120.400 0.010 0.000 2.211 83 K HA 0.204 4.524 4.320 -0.001 0.000 0.201 83 K C 1.659 178.274 176.600 0.024 0.000 1.052 83 K CA 0.762 57.059 56.287 0.016 0.000 0.973 83 K CB -0.128 32.382 32.500 0.017 0.000 0.766 83 K HN 0.447 nan 8.250 nan 0.000 0.466 84 L N 0.982 122.217 121.223 0.021 0.000 2.202 84 L HA 0.002 4.341 4.340 -0.001 0.000 0.205 84 L C 2.531 179.441 176.870 0.066 0.000 1.083 84 L CA 0.628 55.490 54.840 0.036 0.000 0.790 84 L CB -0.296 41.770 42.059 0.012 0.000 0.942 84 L HN 0.089 nan 8.230 nan 0.000 0.452 85 K N 0.811 121.235 120.400 0.040 0.000 2.034 85 K HA -0.198 4.121 4.320 -0.001 0.000 0.214 85 K C -0.544 176.124 176.600 0.114 0.000 1.051 85 K CA 1.947 58.270 56.287 0.061 0.000 0.931 85 K CB -0.829 31.685 32.500 0.024 0.000 0.715 85 K HN 0.183 nan 8.250 nan 0.000 0.446 86 P HA -0.105 nan 4.420 nan 0.000 0.218 86 P C 1.476 178.828 177.300 0.087 0.000 1.149 86 P CA 0.943 64.086 63.100 0.072 0.000 0.817 86 P CB -0.000 31.726 31.700 0.043 0.000 0.785 87 V N -1.005 118.968 119.914 0.098 0.000 2.270 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.477 178.658 176.094 0.146 0.000 1.043 87 V CA 1.694 64.055 62.300 0.103 0.000 1.014 87 V CB -1.569 30.307 31.823 0.089 0.000 0.645 87 V HN -0.013 nan 8.190 nan 0.000 0.447 88 Y N 1.493 121.822 120.300 0.049 0.000 2.128 88 Y HA -0.292 4.257 4.550 -0.003 0.000 0.284 88 Y C 2.403 178.333 175.900 0.050 0.000 1.154 88 Y CA 2.189 60.321 58.100 0.054 0.000 1.149 88 Y CB -0.268 38.214 38.460 0.036 0.000 0.976 88 Y HN 0.305 nan 8.280 nan 0.000 0.505 89 D N -0.830 119.690 120.400 0.199 0.000 2.218 89 D HA -0.156 4.483 4.640 -0.001 0.000 0.204 89 D C 2.340 178.656 176.300 0.026 0.000 0.976 89 D CA 1.534 55.594 54.000 0.101 0.000 0.853 89 D CB -0.417 40.452 40.800 0.114 0.000 0.939 89 D HN 0.484 nan 8.370 nan 0.000 0.481 90 S N -0.659 115.065 115.700 0.040 0.000 2.522 90 S HA 0.025 4.494 4.470 -0.001 0.000 0.227 90 S C 0.964 175.593 174.600 0.049 0.000 0.986 90 S CA -0.112 58.113 58.200 0.042 0.000 0.929 90 S CB -0.105 63.125 63.200 0.051 0.000 0.769 90 S HN 0.079 nan 8.310 nan 0.000 0.529 91 L N 2.193 123.416 121.223 -0.000 0.000 2.416 91 L HA 0.466 4.805 4.340 -0.001 0.000 0.262 91 L C 0.191 177.012 176.870 -0.081 0.000 1.093 91 L CA -1.036 53.806 54.840 0.003 0.000 0.801 91 L CB 0.777 42.820 42.059 -0.027 0.000 1.191 91 L HN 0.310 nan 8.230 nan 0.000 0.459 92 D N 0.138 120.493 120.400 -0.076 0.000 2.411 92 D HA 0.294 4.934 4.640 -0.001 0.000 0.251 92 D C 0.863 177.060 176.300 -0.171 0.000 1.201 92 D CA -0.113 53.820 54.000 -0.111 0.000 0.996 92 D CB 0.971 41.703 40.800 -0.113 0.000 1.101 92 D HN 0.537 nan 8.370 nan 0.000 0.504 93 A N 0.285 123.020 122.820 -0.141 0.000 1.908 93 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 93 A C 2.168 179.633 177.584 -0.197 0.000 1.181 93 A CA 1.581 53.541 52.037 -0.128 0.000 0.627 93 A CB -1.104 17.874 19.000 -0.037 0.000 0.818 93 A HN 0.439 nan 8.150 nan 0.000 0.445 94 V N -0.028 119.690 119.914 -0.327 0.000 2.358 94 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 94 V C 2.611 178.362 176.094 -0.571 0.000 1.047 94 V CA 2.224 64.137 62.300 -0.644 0.000 1.035 94 V CB -0.808 30.486 31.823 -0.881 0.000 0.658 94 V HN 0.535 nan 8.190 nan 0.000 0.452 95 R N -0.355 119.893 120.500 -0.420 0.000 2.115 95 R HA -0.065 4.275 4.340 -0.001 0.000 0.230 95 R C 2.503 178.673 176.300 -0.216 0.000 1.111 95 R CA 0.994 56.895 56.100 -0.332 0.000 0.976 95 R CB -0.308 29.894 30.300 -0.164 0.000 0.870 95 R HN 0.475 nan 8.270 nan 0.000 0.445 96 R N 0.481 120.845 120.500 -0.226 0.000 2.081 96 R HA -0.078 4.261 4.340 -0.001 0.000 0.235 96 R C 2.327 178.595 176.300 -0.053 0.000 1.131 96 R CA 1.424 57.392 56.100 -0.220 0.000 0.960 96 R CB -0.330 29.694 30.300 -0.460 0.000 0.856 96 R HN 0.193 nan 8.270 nan 0.000 0.436 97 A N 1.108 123.858 122.820 -0.118 0.000 1.933 97 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 97 A C 2.336 179.838 177.584 -0.137 0.000 1.175 97 A CA 1.639 53.641 52.037 -0.059 0.000 0.628 97 A CB -0.554 18.471 19.000 0.041 0.000 0.814 97 A HN 0.404 nan 8.150 nan 0.000 0.444 98 A N -0.676 121.942 122.820 -0.337 0.000 1.933 98 A HA -0.013 4.307 4.320 -0.001 0.000 0.218 98 A C 2.103 179.539 177.584 -0.247 0.000 1.175 98 A CA 1.661 53.395 52.037 -0.505 0.000 0.628 98 A CB -0.512 17.687 19.000 -1.335 0.000 0.814 98 A HN 0.602 nan 8.150 nan 0.000 0.444 99 L N -0.143 121.070 121.223 -0.017 0.000 2.109 99 L HA -0.026 4.313 4.340 -0.001 0.000 0.207 99 L C 2.178 179.120 176.870 0.120 0.000 1.086 99 L CA 1.452 56.429 54.840 0.229 0.000 0.760 99 L CB -0.340 41.920 42.059 0.334 0.000 0.910 99 L HN 0.430 nan 8.230 nan 0.000 0.437 100 I N -0.377 120.256 120.570 0.105 0.000 2.226 100 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 100 I C 2.360 178.519 176.117 0.069 0.000 1.100 100 I CA 1.341 62.687 61.300 0.077 0.000 1.374 100 I CB -0.624 37.406 38.000 0.050 0.000 1.057 100 I HN 0.427 nan 8.210 nan 0.000 0.413 101 N N 1.475 120.192 118.700 0.030 0.000 2.069 101 N HA -0.211 4.528 4.740 -0.001 0.000 0.191 101 N C 1.954 177.537 175.510 0.122 0.000 1.031 101 N CA 1.865 54.950 53.050 0.058 0.000 0.852 101 N CB -0.124 38.389 38.487 0.044 0.000 1.018 101 N HN 0.286 nan 8.380 nan 0.000 0.423 102 M N -0.103 119.523 119.600 0.044 0.000 2.117 102 M HA -0.127 4.352 4.480 -0.001 0.000 0.262 102 M C 2.209 178.472 176.300 -0.062 0.000 1.065 102 M CA 1.070 56.313 55.300 -0.095 0.000 1.114 102 M CB -0.140 32.276 32.600 -0.307 0.000 1.361 102 M HN -0.050 nan 8.290 nan 0.000 0.408 103 V N -0.266 119.646 119.914 -0.002 0.000 2.427 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 103 V C 2.085 178.224 176.094 0.073 0.000 1.051 103 V CA 1.693 63.995 62.300 0.004 0.000 1.048 103 V CB -0.759 31.067 31.823 0.005 0.000 0.666 103 V HN 0.377 nan 8.190 nan 0.000 0.456 104 F N 0.653 120.594 119.950 -0.015 0.000 2.171 104 F HA -0.216 4.310 4.527 -0.002 0.000 0.300 104 F C 2.534 178.357 175.800 0.037 0.000 1.090 104 F CA 2.299 60.311 58.000 0.020 0.000 1.293 104 F CB -0.123 38.906 39.000 0.049 0.000 1.013 104 F HN 0.133 nan 8.300 nan 0.000 0.486 105 Q N 0.142 120.127 119.800 0.309 0.000 2.049 105 Q HA -0.160 4.179 4.340 -0.001 0.000 0.198 105 Q C 1.901 177.957 176.000 0.092 0.000 0.971 105 Q CA 1.936 57.879 55.803 0.234 0.000 0.833 105 Q CB -0.073 28.832 28.738 0.279 0.000 0.896 105 Q HN 0.611 nan 8.270 nan 0.000 0.434 106 M N -2.358 117.254 119.600 0.020 0.000 2.306 106 M HA 0.416 4.895 4.480 -0.001 0.000 0.292 106 M C 0.341 176.627 176.300 -0.024 0.000 1.018 106 M CA 0.421 55.720 55.300 -0.001 0.000 1.007 106 M CB 1.402 33.986 32.600 -0.026 0.000 1.510 106 M HN 0.110 nan 8.290 nan 0.000 0.537 107 G N 2.771 111.545 108.800 -0.044 0.000 2.716 107 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.686 107 G C 0.072 174.947 174.900 -0.043 0.000 1.337 107 G CA 0.115 45.185 45.100 -0.050 0.000 0.829 107 G HN 0.764 nan 8.290 nan 0.000 0.599 108 E N -0.227 119.949 120.200 -0.040 0.000 2.110 108 E HA -0.157 4.193 4.350 -0.001 0.000 0.193 108 E C 2.138 178.727 176.600 -0.017 0.000 0.988 108 E CA 2.098 58.477 56.400 -0.034 0.000 0.804 108 E CB -0.325 29.354 29.700 -0.036 0.000 0.745 108 E HN 0.564 nan 8.360 nan 0.000 0.458 109 T N 0.391 114.939 114.554 -0.010 0.000 2.708 109 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 109 T C 1.822 176.543 174.700 0.037 0.000 1.037 109 T CA 1.327 63.432 62.100 0.009 0.000 1.146 109 T CB -0.663 68.209 68.868 0.005 0.000 0.865 109 T HN 0.479 nan 8.240 nan 0.000 0.435 110 G N 1.172 109.995 108.800 0.038 0.000 2.446 110 G HA2 -0.182 3.778 3.960 -0.001 0.000 0.217 110 G HA3 -0.182 3.778 3.960 -0.001 0.000 0.217 110 G C 1.700 176.686 174.900 0.144 0.000 1.168 110 G CA 0.981 46.138 45.100 0.095 0.000 0.771 110 G HN 0.441 nan 8.290 nan 0.000 0.551 111 V N 1.553 121.456 119.914 -0.017 0.000 2.427 111 V HA -0.072 4.047 4.120 -0.001 0.000 0.248 111 V C 3.274 179.392 176.094 0.039 0.000 1.051 111 V CA 1.783 63.999 62.300 -0.140 0.000 1.048 111 V CB -0.790 30.900 31.823 -0.222 0.000 0.666 111 V HN 0.463 nan 8.190 nan 0.000 0.456 112 A N 0.669 123.518 122.820 0.049 0.000 2.125 112 A HA -0.038 4.281 4.320 -0.001 0.000 0.219 112 A C 2.305 179.952 177.584 0.106 0.000 1.156 112 A CA 1.532 53.605 52.037 0.059 0.000 0.671 112 A CB -0.897 18.120 19.000 0.030 0.000 0.794 112 A HN 0.544 nan 8.150 nan 0.000 0.459 113 G N -1.408 107.491 108.800 0.166 0.000 2.484 113 G HA2 -0.037 3.922 3.960 -0.001 0.000 0.218 113 G HA3 -0.037 3.922 3.960 -0.001 0.000 0.218 113 G C 0.669 175.655 174.900 0.144 0.000 1.130 113 G CA 0.132 45.316 45.100 0.139 0.000 0.784 113 G HN 0.495 nan 8.290 nan 0.000 0.543 114 F N 2.299 122.229 119.950 -0.033 0.000 2.783 114 F HA 0.143 4.668 4.527 -0.002 0.000 0.338 114 F C 2.069 177.848 175.800 -0.035 0.000 1.178 114 F CA -0.463 57.517 58.000 -0.034 0.000 1.343 114 F CB -0.260 38.705 39.000 -0.058 0.000 1.496 114 F HN -0.046 nan 8.300 nan 0.000 0.583 115 T N -0.359 114.249 114.554 0.090 0.000 2.592 115 T HA -0.296 4.053 4.350 -0.001 0.000 0.267 115 T C 1.963 176.681 174.700 0.029 0.000 1.060 115 T CA 1.904 64.031 62.100 0.045 0.000 1.167 115 T CB -0.147 68.729 68.868 0.013 0.000 0.863 115 T HN 0.408 nan 8.240 nan 0.000 0.431 116 N N 0.942 119.651 118.700 0.016 0.000 2.120 116 N HA -0.031 4.708 4.740 -0.001 0.000 0.188 116 N C 2.224 177.741 175.510 0.011 0.000 1.024 116 N CA 1.145 54.197 53.050 0.003 0.000 0.852 116 N CB -0.583 37.898 38.487 -0.011 0.000 1.003 116 N HN 0.312 nan 8.380 nan 0.000 0.424 117 S N 1.454 117.183 115.700 0.048 0.000 2.368 117 S HA 0.018 4.487 4.470 -0.001 0.000 0.225 117 S C 2.186 176.772 174.600 -0.025 0.000 1.030 117 S CA 0.628 58.849 58.200 0.036 0.000 0.999 117 S CB -0.274 63.002 63.200 0.126 0.000 0.844 117 S HN 0.238 nan 8.310 nan 0.000 0.459 118 L N 1.001 122.224 121.223 0.001 0.000 2.046 118 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 118 L C 2.755 179.607 176.870 -0.029 0.000 1.077 118 L CA 1.350 56.175 54.840 -0.024 0.000 0.747 118 L CB -0.463 41.601 42.059 0.010 0.000 0.896 118 L HN 0.252 nan 8.230 nan 0.000 0.432 119 R N 0.267 120.753 120.500 -0.022 0.000 2.081 119 R HA -0.167 4.172 4.340 -0.001 0.000 0.235 119 R C 2.329 178.590 176.300 -0.065 0.000 1.131 119 R CA 1.528 57.607 56.100 -0.035 0.000 0.960 119 R CB -0.139 30.144 30.300 -0.027 0.000 0.856 119 R HN 0.275 nan 8.270 nan 0.000 0.436 120 M N 0.311 119.870 119.600 -0.069 0.000 2.132 120 M HA -0.156 4.323 4.480 -0.001 0.000 0.263 120 M C 2.192 178.400 176.300 -0.155 0.000 1.065 120 M CA 1.494 56.730 55.300 -0.105 0.000 1.122 120 M CB -0.132 32.422 32.600 -0.077 0.000 1.365 120 M HN 0.183 nan 8.290 nan 0.000 0.411 121 L N -0.433 120.726 121.223 -0.106 0.000 2.046 121 L HA -0.238 4.101 4.340 -0.001 0.000 0.208 121 L C 2.623 179.440 176.870 -0.089 0.000 1.077 121 L CA 1.397 56.206 54.840 -0.052 0.000 0.747 121 L CB -0.637 41.397 42.059 -0.042 0.000 0.896 121 L HN 0.387 nan 8.230 nan 0.000 0.432 122 Q N -0.119 119.641 119.800 -0.067 0.000 2.135 122 Q HA -0.253 4.087 4.340 -0.001 0.000 0.204 122 Q C 2.049 177.976 176.000 -0.122 0.000 0.981 122 Q CA 1.513 57.285 55.803 -0.052 0.000 0.856 122 Q CB 0.089 28.809 28.738 -0.029 0.000 0.902 122 Q HN 0.536 nan 8.270 nan 0.000 0.425 123 Q N -0.248 119.443 119.800 -0.181 0.000 2.444 123 Q HA -0.012 4.327 4.340 -0.001 0.000 0.206 123 Q C -0.382 175.391 176.000 -0.380 0.000 0.948 123 Q CA 0.355 56.028 55.803 -0.217 0.000 0.946 123 Q CB 0.417 29.050 28.738 -0.175 0.000 1.027 123 Q HN 0.222 nan 8.270 nan 0.000 0.513 124 K N 0.096 120.103 120.400 -0.655 0.000 3.192 124 K HA -0.187 4.132 4.320 -0.001 0.000 0.278 124 K C -0.683 175.118 176.600 -1.331 0.000 1.164 124 K CA 0.530 55.992 56.287 -1.376 0.000 0.816 124 K CB -1.459 30.530 32.500 -0.850 0.000 1.256 124 K HN 0.235 nan 8.250 nan 0.000 0.497 125 R N 0.405 120.428 120.500 -0.795 0.000 3.171 125 R HA 0.120 4.459 4.340 -0.001 0.000 0.241 125 R C 0.725 176.873 176.300 -0.254 0.000 1.421 125 R CA -0.384 55.450 56.100 -0.443 0.000 1.444 125 R CB -0.205 29.953 30.300 -0.238 0.000 1.247 125 R HN 0.269 nan 8.270 nan 0.000 0.636 126 W N 0.774 122.074 121.300 0.000 0.000 2.317 126 W HA -0.203 4.457 4.660 0.000 0.000 0.318 126 W C 1.210 177.741 176.519 0.020 0.000 1.227 126 W CA 0.547 57.901 57.345 0.015 0.000 1.269 126 W CB -0.088 29.392 29.460 0.033 0.000 1.155 126 W HN 0.367 nan 8.180 nan 0.000 0.484 127 D N 0.190 120.717 120.400 0.213 0.000 2.144 127 D HA -0.141 4.499 4.640 -0.001 0.000 0.200 127 D C 1.784 178.131 176.300 0.078 0.000 0.978 127 D CA 1.513 55.591 54.000 0.130 0.000 0.833 127 D CB -0.528 40.327 40.800 0.092 0.000 0.961 127 D HN 0.291 nan 8.370 nan 0.000 0.470 128 E N 0.582 120.806 120.200 0.040 0.000 2.072 128 E HA -0.085 4.265 4.350 -0.001 0.000 0.191 128 E C 2.088 178.702 176.600 0.024 0.000 0.985 128 E CA 1.078 57.486 56.400 0.013 0.000 0.801 128 E CB -0.083 29.604 29.700 -0.022 0.000 0.750 128 E HN 0.211 nan 8.360 nan 0.000 0.452 129 A N 1.418 124.261 122.820 0.038 0.000 1.933 129 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 129 A C 2.392 180.022 177.584 0.076 0.000 1.175 129 A CA 1.621 53.681 52.037 0.038 0.000 0.628 129 A CB -0.694 18.323 19.000 0.029 0.000 0.814 129 A HN 0.292 nan 8.150 nan 0.000 0.444 130 A N -0.605 122.285 122.820 0.117 0.000 1.902 130 A HA -0.009 4.310 4.320 -0.001 0.000 0.217 130 A C 2.230 179.857 177.584 0.071 0.000 1.181 130 A CA 1.802 53.919 52.037 0.133 0.000 0.623 130 A CB -0.877 18.211 19.000 0.147 0.000 0.818 130 A HN 0.375 nan 8.150 nan 0.000 0.443 131 V N 1.059 120.995 119.914 0.038 0.000 2.358 131 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 131 V C 2.504 178.592 176.094 -0.010 0.000 1.047 131 V CA 2.090 64.385 62.300 -0.009 0.000 1.035 131 V CB -0.872 30.947 31.823 -0.007 0.000 0.658 131 V HN 0.753 nan 8.190 nan 0.000 0.452 132 N N 0.188 118.901 118.700 0.023 0.000 2.188 132 N HA -0.120 4.619 4.740 -0.001 0.000 0.184 132 N C 1.886 177.453 175.510 0.094 0.000 1.018 132 N CA 1.274 54.344 53.050 0.033 0.000 0.858 132 N CB -0.052 38.454 38.487 0.032 0.000 0.989 132 N HN 0.428 nan 8.380 nan 0.000 0.426 133 L N 0.793 122.114 121.223 0.164 0.000 2.131 133 L HA -0.106 4.233 4.340 -0.001 0.000 0.210 133 L C 2.449 179.524 176.870 0.342 0.000 1.092 133 L CA 1.116 56.173 54.840 0.362 0.000 0.759 133 L CB -0.322 41.994 42.059 0.429 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.527 122.315 122.820 0.037 0.000 2.119 134 A HA -0.090 4.230 4.320 -0.001 0.000 0.217 134 A C 1.260 178.706 177.584 -0.231 0.000 1.153 134 A CA 0.655 52.468 52.037 -0.373 0.000 0.692 134 A CB -0.224 18.311 19.000 -0.774 0.000 0.799 134 A HN 0.263 nan 8.150 nan 0.000 0.458 135 K N 1.816 122.186 120.400 -0.051 0.000 2.502 135 K HA 0.251 4.571 4.320 -0.001 0.000 0.244 135 K C -0.592 176.034 176.600 0.044 0.000 1.249 135 K CA 0.221 56.498 56.287 -0.015 0.000 1.193 135 K CB -0.145 32.339 32.500 -0.026 0.000 1.674 135 K HN 0.490 nan 8.250 nan 0.000 0.302 136 S N -1.044 114.738 115.700 0.138 0.000 2.570 136 S HA 0.277 4.746 4.470 -0.001 0.000 0.270 136 S C 0.541 175.292 174.600 0.250 0.000 1.149 136 S CA -1.171 57.139 58.200 0.183 0.000 0.837 136 S CB 2.003 65.428 63.200 0.375 0.000 1.124 136 S HN 0.496 nan 8.310 nan 0.000 0.465 137 R N -0.113 120.513 120.500 0.210 0.000 2.096 137 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 137 R C 1.845 178.327 176.300 0.303 0.000 1.127 137 R CA 1.974 58.199 56.100 0.208 0.000 0.968 137 R CB -0.501 29.897 30.300 0.163 0.000 0.861 137 R HN 0.790 nan 8.270 nan 0.000 0.440 138 W N 0.778 122.207 121.300 0.214 0.000 2.302 138 W HA -0.327 4.333 4.660 0.000 0.000 0.320 138 W C 1.882 178.531 176.519 0.217 0.000 1.241 138 W CA 2.041 59.528 57.345 0.237 0.000 1.264 138 W CB -1.012 28.662 29.460 0.356 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.493 121.802 120.300 0.015 0.000 2.200 139 Y HA -0.218 4.331 4.550 -0.001 0.000 0.290 139 Y C 2.178 177.991 175.900 -0.145 0.000 1.137 139 Y CA 2.716 60.650 58.100 -0.278 0.000 1.163 139 Y CB -0.949 37.452 38.460 -0.099 0.000 0.988 139 Y HN 0.021 nan 8.280 nan 0.000 0.518 140 N N -0.578 118.194 118.700 0.121 0.000 2.244 140 N HA -0.167 4.572 4.740 -0.001 0.000 0.183 140 N C 1.625 177.100 175.510 -0.057 0.000 1.016 140 N CA 1.320 54.387 53.050 0.028 0.000 0.866 140 N CB -0.063 38.488 38.487 0.105 0.000 0.980 140 N HN 0.351 nan 8.380 nan 0.000 0.430 141 Q N -0.515 119.272 119.800 -0.023 0.000 2.163 141 Q HA 0.067 4.406 4.340 -0.001 0.000 0.198 141 Q C 0.486 176.437 176.000 -0.082 0.000 0.954 141 Q CA 1.062 56.850 55.803 -0.024 0.000 0.851 141 Q CB -0.002 28.764 28.738 0.046 0.000 0.928 141 Q HN 0.433 nan 8.270 nan 0.000 0.459 142 T N -1.794 112.667 114.554 -0.155 0.000 3.504 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.286 142 T C -2.309 172.161 174.700 -0.383 0.000 1.530 142 T CA -1.562 60.421 62.100 -0.194 0.000 1.652 142 T CB 1.274 70.093 68.868 -0.082 0.000 0.895 142 T HN -0.101 nan 8.240 nan 0.000 0.674 143 P HA -0.092 nan 4.420 nan 0.000 0.216 143 P C 1.286 178.297 177.300 -0.483 0.000 1.153 143 P CA 1.076 63.753 63.100 -0.704 0.000 0.848 143 P CB 0.212 31.529 31.700 -0.637 0.000 0.787 144 N N -0.278 118.244 118.700 -0.296 0.000 2.142 144 N HA -0.130 4.609 4.740 -0.001 0.000 0.186 144 N C 2.013 177.411 175.510 -0.186 0.000 1.023 144 N CA 0.901 53.827 53.050 -0.207 0.000 0.852 144 N CB -0.657 37.744 38.487 -0.143 0.000 0.998 144 N HN 0.185 nan 8.380 nan 0.000 0.424 145 R N 0.886 121.287 120.500 -0.165 0.000 2.066 145 R HA 0.023 4.362 4.340 -0.001 0.000 0.232 145 R C 2.029 178.260 176.300 -0.115 0.000 1.131 145 R CA 1.247 57.298 56.100 -0.082 0.000 0.955 145 R CB -0.199 30.109 30.300 0.013 0.000 0.851 145 R HN 0.138 nan 8.270 nan 0.000 0.432 146 A N 1.537 124.134 122.820 -0.372 0.000 1.908 146 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 146 A C 2.017 179.464 177.584 -0.227 0.000 1.181 146 A CA 1.788 53.419 52.037 -0.676 0.000 0.627 146 A CB -0.402 17.821 19.000 -1.295 0.000 0.818 146 A HN 0.367 nan 8.150 nan 0.000 0.445 147 K N -0.705 119.599 120.400 -0.160 0.000 2.103 147 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 147 K C 2.322 178.915 176.600 -0.012 0.000 1.048 147 K CA 1.543 57.825 56.287 -0.009 0.000 0.930 147 K CB -0.203 32.275 32.500 -0.037 0.000 0.716 147 K HN 0.422 nan 8.250 nan 0.000 0.444 148 R N 0.385 120.836 120.500 -0.081 0.000 2.073 148 R HA -0.097 4.243 4.340 -0.001 0.000 0.234 148 R C 2.332 178.668 176.300 0.059 0.000 1.134 148 R CA 1.320 57.332 56.100 -0.146 0.000 0.952 148 R CB -0.434 29.596 30.300 -0.449 0.000 0.850 148 R HN 0.021 nan 8.270 nan 0.000 0.433 149 V N 1.389 121.407 119.914 0.174 0.000 2.358 149 V HA -0.216 3.904 4.120 -0.001 0.000 0.246 149 V C 2.278 178.495 176.094 0.205 0.000 1.047 149 V CA 1.611 64.046 62.300 0.225 0.000 1.035 149 V CB -0.379 31.697 31.823 0.423 0.000 0.658 149 V HN 0.267 nan 8.190 nan 0.000 0.452 150 I N 0.089 120.853 120.570 0.323 0.000 2.226 150 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 150 I C 2.536 178.788 176.117 0.226 0.000 1.100 150 I CA 1.870 63.392 61.300 0.369 0.000 1.374 150 I CB -0.604 37.574 38.000 0.297 0.000 1.057 150 I HN 0.307 nan 8.210 nan 0.000 0.413 151 T N -0.050 114.576 114.554 0.120 0.000 2.788 151 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 151 T C 2.097 176.803 174.700 0.010 0.000 1.044 151 T CA 1.648 63.784 62.100 0.061 0.000 1.139 151 T CB -0.116 68.766 68.868 0.024 0.000 0.867 151 T HN 0.304 nan 8.240 nan 0.000 0.454 152 S N 0.783 116.469 115.700 -0.024 0.000 2.368 152 S HA 0.008 4.478 4.470 -0.001 0.000 0.225 152 S C 1.669 176.122 174.600 -0.244 0.000 1.030 152 S CA 1.008 59.097 58.200 -0.185 0.000 0.999 152 S CB -0.468 62.571 63.200 -0.269 0.000 0.844 152 S HN 0.511 nan 8.310 nan 0.000 0.459 153 F N 1.241 121.133 119.950 -0.097 0.000 2.206 153 F HA 0.018 4.545 4.527 -0.000 0.000 0.298 153 F C 2.719 178.393 175.800 -0.209 0.000 1.090 153 F CA 0.726 58.640 58.000 -0.143 0.000 1.323 153 F CB -0.061 38.964 39.000 0.041 0.000 1.028 153 F HN 0.051 nan 8.300 nan 0.000 0.492 154 R N 0.117 120.691 120.500 0.123 0.000 2.066 154 R HA -0.147 4.192 4.340 -0.001 0.000 0.232 154 R C 2.199 178.444 176.300 -0.092 0.000 1.131 154 R CA 2.030 58.179 56.100 0.083 0.000 0.955 154 R CB -0.389 29.980 30.300 0.114 0.000 0.851 154 R HN 0.339 nan 8.270 nan 0.000 0.432 155 T N -4.551 109.919 114.554 -0.140 0.000 3.037 155 T HA 0.181 4.530 4.350 -0.001 0.000 0.252 155 T C 1.259 175.791 174.700 -0.280 0.000 1.073 155 T CA 0.568 62.568 62.100 -0.167 0.000 1.091 155 T CB 0.707 69.520 68.868 -0.093 0.000 0.935 155 T HN 0.382 nan 8.240 nan 0.000 0.488 156 G N 1.756 110.329 108.800 -0.378 0.000 2.160 156 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.251 156 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.251 156 G C 0.230 174.903 174.900 -0.379 0.000 1.008 156 G CA 0.817 45.654 45.100 -0.437 0.000 0.724 156 G HN 1.270 nan 8.290 nan 0.000 0.514 157 T N -4.722 109.638 114.554 -0.325 0.000 2.888 157 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 157 T C 0.311 174.844 174.700 -0.279 0.000 1.063 157 T CA -0.512 61.424 62.100 -0.272 0.000 1.010 157 T CB 1.310 70.126 68.868 -0.086 0.000 1.214 157 T HN 0.309 nan 8.240 nan 0.000 0.533 158 W N 0.408 121.708 121.300 -0.000 0.000 3.325 158 W HA 0.259 4.919 4.660 -0.000 0.000 0.370 158 W C 0.872 177.452 176.519 0.101 0.000 1.169 158 W CA -0.582 56.799 57.345 0.060 0.000 1.874 158 W CB 0.045 29.520 29.460 0.026 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.931 121.458 120.400 0.210 0.000 2.172 159 D HA -0.237 4.402 4.640 -0.001 0.000 0.196 159 D C 2.208 178.578 176.300 0.117 0.000 0.999 159 D CA 1.811 55.895 54.000 0.140 0.000 0.856 159 D CB -0.571 40.268 40.800 0.065 0.000 0.934 159 D HN 0.220 nan 8.370 nan 0.000 0.453 160 A N -0.596 122.283 122.820 0.098 0.000 2.121 160 A HA -0.143 4.177 4.320 -0.001 0.000 0.218 160 A C 1.407 178.878 177.584 -0.188 0.000 1.154 160 A CA 0.859 52.853 52.037 -0.071 0.000 0.679 160 A CB -0.541 18.362 19.000 -0.162 0.000 0.795 160 A HN 0.297 nan 8.150 nan 0.000 0.458 161 Y N -0.411 119.952 120.300 0.106 0.000 2.444 161 Y HA 0.200 4.750 4.550 -0.001 0.000 0.249 161 Y C 0.328 176.252 175.900 0.040 0.000 1.134 161 Y CA -0.036 58.111 58.100 0.079 0.000 1.261 161 Y CB 0.448 38.980 38.460 0.119 0.000 1.143 161 Y HN 0.068 nan 8.280 nan 0.000 0.523 162 K N 1.420 121.924 120.400 0.175 0.000 2.284 162 K HA 0.252 4.572 4.320 -0.001 0.000 0.287 162 K C -0.334 176.297 176.600 0.051 0.000 1.081 162 K CA 0.247 56.592 56.287 0.097 0.000 0.910 162 K CB 0.549 33.104 32.500 0.092 0.000 1.088 162 K HN 0.321 nan 8.250 nan 0.000 0.478 163 N N 0.255 118.975 118.700 0.034 0.000 2.494 163 N HA -0.118 4.621 4.740 -0.001 0.000 0.138 163 N C -0.485 175.031 175.510 0.009 0.000 1.659 163 N CA 0.011 53.069 53.050 0.014 0.000 3.248 163 N CB -0.533 37.956 38.487 0.003 0.000 1.493 163 N HN 0.233 nan 8.380 nan 0.000 1.120 164 L N 0.000 121.236 121.223 0.021 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.853 54.840 0.022 0.000 0.813 164 L CB 0.000 42.077 42.059 0.031 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502