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 1lgu_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.808 176.300 -0.819 0.000 1.140 1 M CA 0.000 54.745 55.300 -0.924 0.000 0.988 1 M CB 0.000 31.641 32.600 -1.598 0.000 1.302 2 N N 2.453 120.772 118.700 -0.634 0.000 2.972 2 N HA 0.473 5.212 4.740 -0.001 0.000 0.262 2 N C -0.095 175.266 175.510 -0.248 0.000 1.478 2 N CA -0.762 52.114 53.050 -0.290 0.000 0.841 2 N CB 0.362 38.803 38.487 -0.078 0.000 1.512 2 N HN 0.617 nan 8.380 nan 0.000 0.548 3 I N -0.256 120.240 120.570 -0.123 0.000 2.248 3 I HA -0.052 4.117 4.170 -0.001 0.000 0.248 3 I C 1.149 177.083 176.117 -0.305 0.000 1.107 3 I CA 1.471 62.634 61.300 -0.228 0.000 1.373 3 I CB -0.538 37.274 38.000 -0.313 0.000 1.055 3 I HN 0.609 nan 8.210 nan 0.000 0.418 4 F N 0.792 120.660 119.950 -0.136 0.000 2.113 4 F HA -0.144 4.382 4.527 -0.001 0.000 0.297 4 F C 2.513 178.352 175.800 0.064 0.000 1.103 4 F CA 1.756 59.715 58.000 -0.069 0.000 1.248 4 F CB -0.605 38.324 39.000 -0.118 0.000 0.999 4 F HN 0.083 nan 8.300 nan 0.000 0.475 5 E N -0.143 120.126 120.200 0.115 0.000 2.106 5 E HA -0.245 4.104 4.350 -0.001 0.000 0.192 5 E C 2.182 178.741 176.600 -0.069 0.000 0.984 5 E CA 1.188 57.593 56.400 0.008 0.000 0.806 5 E CB -0.231 29.386 29.700 -0.138 0.000 0.750 5 E HN 0.416 nan 8.360 nan 0.000 0.458 6 M N 0.582 120.065 119.600 -0.195 0.000 2.099 6 M HA -0.164 4.315 4.480 -0.001 0.000 0.262 6 M C 2.052 178.293 176.300 -0.098 0.000 1.067 6 M CA 1.478 56.602 55.300 -0.293 0.000 1.124 6 M CB 0.049 32.424 32.600 -0.374 0.000 1.353 6 M HN 0.131 nan 8.290 nan 0.000 0.410 7 L N -0.279 120.908 121.223 -0.058 0.000 2.201 7 L HA -0.163 4.176 4.340 -0.001 0.000 0.212 7 L C 2.576 179.443 176.870 -0.005 0.000 1.105 7 L CA 0.898 55.712 54.840 -0.043 0.000 0.775 7 L CB -0.490 41.481 42.059 -0.146 0.000 0.913 7 L HN 0.346 nan 8.230 nan 0.000 0.440 8 R N 0.643 121.180 120.500 0.061 0.000 2.120 8 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 8 R C 2.047 178.340 176.300 -0.012 0.000 1.123 8 R CA 1.443 57.515 56.100 -0.046 0.000 0.975 8 R CB -0.294 30.020 30.300 0.022 0.000 0.866 8 R HN 0.266 nan 8.270 nan 0.000 0.446 9 I N 0.426 121.024 120.570 0.046 0.000 2.252 9 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 9 I C 1.398 177.578 176.117 0.106 0.000 1.102 9 I CA 1.416 62.772 61.300 0.092 0.000 1.385 9 I CB -0.181 37.931 38.000 0.187 0.000 1.064 9 I HN 0.192 nan 8.210 nan 0.000 0.414 10 D N 0.246 120.731 120.400 0.143 0.000 2.224 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.205 10 D C 2.017 178.377 176.300 0.100 0.000 0.965 10 D CA 0.969 55.055 54.000 0.144 0.000 0.852 10 D CB -0.006 40.913 40.800 0.199 0.000 0.947 10 D HN 0.304 nan 8.370 nan 0.000 0.494 11 E N -0.017 120.221 120.200 0.064 0.000 2.364 11 E HA 0.207 4.557 4.350 -0.001 0.000 0.196 11 E C 1.321 177.939 176.600 0.032 0.000 0.990 11 E CA 0.426 56.878 56.400 0.085 0.000 0.886 11 E CB 0.750 30.502 29.700 0.087 0.000 0.866 11 E HN 0.194 nan 8.360 nan 0.000 0.493 12 G N 1.412 110.197 108.800 -0.025 0.000 2.741 12 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.222 12 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.222 12 G C -0.927 173.919 174.900 -0.088 0.000 1.364 12 G CA -0.126 44.937 45.100 -0.062 0.000 0.866 12 G HN 0.198 nan 8.290 nan 0.000 0.555 13 L N 0.192 121.360 121.223 -0.091 0.000 2.482 13 L HA 0.828 5.167 4.340 -0.001 0.000 0.269 13 L C -0.196 176.634 176.870 -0.068 0.000 0.967 13 L CA -0.674 54.124 54.840 -0.070 0.000 0.851 13 L CB 1.517 43.537 42.059 -0.065 0.000 1.242 13 L HN 0.780 nan 8.230 nan 0.000 0.404 14 R N 5.979 126.465 120.500 -0.024 0.000 2.532 14 R HA 0.459 4.799 4.340 -0.001 0.000 0.297 14 R C -0.105 176.258 176.300 0.106 0.000 0.984 14 R CA -0.694 55.398 56.100 -0.013 0.000 0.884 14 R CB 1.890 32.101 30.300 -0.148 0.000 1.182 14 R HN 0.747 nan 8.270 nan 0.000 0.442 15 L N 1.266 122.532 121.223 0.070 0.000 2.592 15 L HA 0.100 4.440 4.340 -0.001 0.000 0.227 15 L C 0.626 177.551 176.870 0.090 0.000 1.127 15 L CA 0.513 55.399 54.840 0.076 0.000 0.884 15 L CB -0.250 41.833 42.059 0.041 0.000 1.065 15 L HN 0.435 nan 8.230 nan 0.000 0.457 16 K N 0.549 121.022 120.400 0.122 0.000 2.259 16 K HA 0.450 4.769 4.320 -0.001 0.000 0.249 16 K C -0.233 176.481 176.600 0.190 0.000 0.942 16 K CA -0.636 55.721 56.287 0.117 0.000 0.816 16 K CB 1.669 34.225 32.500 0.093 0.000 1.155 16 K HN -0.133 nan 8.250 nan 0.000 0.428 17 I N 3.988 124.630 120.570 0.120 0.000 2.948 17 I HA -0.053 4.116 4.170 -0.001 0.000 0.303 17 I C -0.256 175.999 176.117 0.230 0.000 1.224 17 I CA 0.593 61.956 61.300 0.104 0.000 1.442 17 I CB -0.172 37.815 38.000 -0.021 0.000 1.328 17 I HN 0.753 nan 8.210 nan 0.000 0.578 18 Y N 4.153 124.555 120.300 0.170 0.000 2.655 18 Y HA 0.602 5.151 4.550 -0.001 0.000 0.336 18 Y C -1.301 174.725 175.900 0.210 0.000 1.154 18 Y CA -1.588 56.612 58.100 0.167 0.000 1.055 18 Y CB 0.939 39.457 38.460 0.098 0.000 1.295 18 Y HN 0.258 nan 8.280 nan 0.000 0.465 19 K N 2.429 123.004 120.400 0.291 0.000 2.183 19 K HA 0.217 4.536 4.320 -0.001 0.000 0.274 19 K C -0.892 175.810 176.600 0.169 0.000 1.009 19 K CA -0.750 55.586 56.287 0.081 0.000 0.888 19 K CB 1.190 33.663 32.500 -0.044 0.000 1.078 19 K HN 0.857 nan 8.250 nan 0.000 0.459 20 D N 0.643 121.067 120.400 0.041 0.000 2.425 20 D HA -0.069 4.570 4.640 -0.001 0.000 0.274 20 D C 1.228 177.554 176.300 0.043 0.000 1.242 20 D CA -0.217 53.866 54.000 0.139 0.000 1.060 20 D CB -0.121 40.746 40.800 0.113 0.000 1.112 20 D HN 0.542 nan 8.370 nan 0.000 0.561 21 T N -2.946 111.637 114.554 0.049 0.000 2.881 21 T HA -0.146 4.203 4.350 -0.001 0.000 0.270 21 T C 1.042 175.689 174.700 -0.088 0.000 1.068 21 T CA 1.013 63.112 62.100 -0.001 0.000 1.131 21 T CB -0.322 68.566 68.868 0.032 0.000 0.871 21 T HN 0.450 nan 8.240 nan 0.000 0.479 22 E N 0.813 120.904 120.200 -0.182 0.000 2.479 22 E HA 0.263 4.612 4.350 -0.001 0.000 0.193 22 E C 1.448 177.662 176.600 -0.643 0.000 1.049 22 E CA 0.393 56.553 56.400 -0.398 0.000 0.870 22 E CB 0.183 29.578 29.700 -0.509 0.000 0.944 22 E HN 0.742 nan 8.360 nan 0.000 0.492 23 G N 1.364 109.901 108.800 -0.439 0.000 2.132 23 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.234 23 G C -0.168 174.474 174.900 -0.429 0.000 0.989 23 G CA -0.035 44.838 45.100 -0.379 0.000 0.676 23 G HN 0.300 nan 8.290 nan 0.000 0.522 24 Y N -0.868 119.316 120.300 -0.192 0.000 2.387 24 Y HA 0.573 5.122 4.550 -0.001 0.000 0.330 24 Y C 0.982 176.730 175.900 -0.252 0.000 1.133 24 Y CA -1.471 56.474 58.100 -0.259 0.000 1.152 24 Y CB 0.962 39.340 38.460 -0.137 0.000 1.215 24 Y HN 0.153 nan 8.280 nan 0.000 0.466 25 Y N 1.816 122.173 120.300 0.096 0.000 2.632 25 Y HA 0.122 4.671 4.550 -0.001 0.000 0.329 25 Y C 0.421 176.232 175.900 -0.147 0.000 1.174 25 Y CA 0.352 58.424 58.100 -0.047 0.000 1.469 25 Y CB 0.440 38.889 38.460 -0.018 0.000 1.242 25 Y HN 0.557 nan 8.280 nan 0.000 0.540 26 T N 4.675 119.137 114.554 -0.155 0.000 2.816 26 T HA 0.645 4.994 4.350 -0.001 0.000 0.299 26 T C -1.334 173.079 174.700 -0.478 0.000 1.230 26 T CA -0.720 61.177 62.100 -0.339 0.000 1.007 26 T CB 2.164 70.654 68.868 -0.629 0.000 1.289 26 T HN 0.545 nan 8.240 nan 0.000 0.508 27 I N -0.652 119.820 120.570 -0.163 0.000 3.181 27 I HA 0.598 4.767 4.170 -0.001 0.000 0.311 27 I C 0.521 176.807 176.117 0.280 0.000 1.287 27 I CA 0.408 61.759 61.300 0.086 0.000 0.958 27 I CB 1.573 39.638 38.000 0.109 0.000 1.294 27 I HN 0.936 nan 8.210 nan 0.000 0.467 28 G N 3.956 112.938 108.800 0.304 0.000 2.531 28 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.274 28 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.274 28 G C -0.183 174.827 174.900 0.183 0.000 1.159 28 G CA 0.349 45.569 45.100 0.200 0.000 0.969 28 G HN 0.743 nan 8.290 nan 0.000 0.554 29 I N 2.827 123.452 120.570 0.093 0.000 2.325 29 I HA 0.488 4.658 4.170 -0.001 0.000 0.285 29 I C 1.338 177.562 176.117 0.178 0.000 1.128 29 I CA 0.997 62.257 61.300 -0.066 0.000 1.261 29 I CB 0.337 37.932 38.000 -0.674 0.000 1.529 29 I HN 1.828 nan 8.210 nan 0.000 0.557 30 G N 2.620 111.598 108.800 0.296 0.000 2.246 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.273 30 G C 0.090 175.140 174.900 0.250 0.000 1.055 30 G CA -0.056 45.255 45.100 0.353 0.000 0.851 30 G HN 0.716 nan 8.290 nan 0.000 0.500 31 H N -0.414 118.738 119.070 0.136 0.000 2.761 31 H HA 0.539 5.094 4.556 -0.001 0.000 0.284 31 H C 0.612 175.930 175.328 -0.017 0.000 1.105 31 H CA -0.865 55.215 56.048 0.054 0.000 1.352 31 H CB 0.519 30.336 29.762 0.091 0.000 1.423 31 H HN 0.401 nan 8.280 nan 0.000 0.464 32 L N 5.672 126.592 121.223 -0.504 0.000 2.462 32 L HA 0.080 4.419 4.340 -0.001 0.000 0.272 32 L C -0.168 176.495 176.870 -0.345 0.000 1.166 32 L CA 0.451 55.090 54.840 -0.333 0.000 0.880 32 L CB 0.295 42.200 42.059 -0.258 0.000 1.142 32 L HN 0.869 nan 8.230 nan 0.000 0.473 33 L N 3.107 124.252 121.223 -0.129 0.000 2.221 33 L HA 0.260 4.600 4.340 -0.001 0.000 0.202 33 L C 0.806 177.650 176.870 -0.045 0.000 1.074 33 L CA 0.725 55.541 54.840 -0.040 0.000 0.795 33 L CB -0.010 42.073 42.059 0.040 0.000 0.960 33 L HN 0.808 nan 8.230 nan 0.000 0.458 34 T N -1.965 112.569 114.554 -0.034 0.000 2.827 34 T HA 0.189 4.538 4.350 -0.001 0.000 0.328 34 T C -0.423 174.193 174.700 -0.141 0.000 1.598 34 T CA -0.639 61.422 62.100 -0.064 0.000 1.043 34 T CB 1.497 70.380 68.868 0.026 0.000 1.447 34 T HN -0.025 nan 8.240 nan 0.000 0.491 35 K N 0.927 121.163 120.400 -0.273 0.000 2.379 35 K HA 0.190 4.509 4.320 -0.001 0.000 0.194 35 K C 1.052 177.580 176.600 -0.120 0.000 1.031 35 K CA -0.013 55.964 56.287 -0.516 0.000 1.037 35 K CB 0.318 32.407 32.500 -0.685 0.000 0.824 35 K HN 0.509 nan 8.250 nan 0.000 0.516 36 S N 2.017 117.707 115.700 -0.017 0.000 2.579 36 S HA 0.085 4.555 4.470 -0.001 0.000 0.275 36 S C -1.711 172.980 174.600 0.151 0.000 1.345 36 S CA -1.166 57.072 58.200 0.063 0.000 1.031 36 S CB 0.715 63.945 63.200 0.050 0.000 0.892 36 S HN -0.019 nan 8.310 nan 0.000 0.529 37 P HA 0.148 nan 4.420 nan 0.000 0.261 37 P C 0.046 177.526 177.300 0.301 0.000 1.268 37 P CA -0.037 63.158 63.100 0.159 0.000 0.833 37 P CB 0.048 31.794 31.700 0.077 0.000 1.231 38 S N 0.971 116.808 115.700 0.228 0.000 2.430 38 S HA 0.136 4.605 4.470 -0.001 0.000 0.282 38 S C 1.206 175.872 174.600 0.110 0.000 1.186 38 S CA -0.639 57.654 58.200 0.154 0.000 1.060 38 S CB -0.239 63.005 63.200 0.074 0.000 0.966 38 S HN -0.065 nan 8.310 nan 0.000 0.501 39 L N 6.264 127.500 121.223 0.022 0.000 2.187 39 L HA -0.093 4.246 4.340 -0.001 0.000 0.213 39 L C 1.881 178.602 176.870 -0.248 0.000 1.100 39 L CA 1.862 56.495 54.840 -0.345 0.000 0.765 39 L CB -0.501 41.413 42.059 -0.241 0.000 0.904 39 L HN 0.667 nan 8.230 nan 0.000 0.437 40 N N 0.144 118.784 118.700 -0.100 0.000 2.171 40 N HA -0.097 4.643 4.740 -0.001 0.000 0.184 40 N C 1.845 177.318 175.510 -0.063 0.000 1.021 40 N CA 1.407 54.414 53.050 -0.072 0.000 0.854 40 N CB -0.252 38.214 38.487 -0.035 0.000 0.994 40 N HN 0.539 nan 8.380 nan 0.000 0.426 41 A N 1.173 123.972 122.820 -0.035 0.000 2.024 41 A HA -0.028 4.291 4.320 -0.001 0.000 0.220 41 A C 2.334 179.898 177.584 -0.034 0.000 1.164 41 A CA 1.815 53.843 52.037 -0.015 0.000 0.643 41 A CB -0.502 18.510 19.000 0.021 0.000 0.806 41 A HN 0.344 nan 8.150 nan 0.000 0.451 42 A N -0.452 122.312 122.820 -0.093 0.000 1.897 42 A HA -0.054 4.265 4.320 -0.001 0.000 0.215 42 A C 2.081 179.598 177.584 -0.113 0.000 1.181 42 A CA 1.716 53.675 52.037 -0.130 0.000 0.620 42 A CB -0.318 18.451 19.000 -0.385 0.000 0.821 42 A HN 0.474 nan 8.150 nan 0.000 0.443 43 K N -0.093 120.230 120.400 -0.130 0.000 2.148 43 K HA -0.088 4.231 4.320 -0.001 0.000 0.204 43 K C 2.431 179.004 176.600 -0.046 0.000 1.050 43 K CA 1.275 57.511 56.287 -0.085 0.000 0.942 43 K CB -0.138 32.313 32.500 -0.082 0.000 0.724 43 K HN 0.509 nan 8.250 nan 0.000 0.446 44 S N 0.911 116.586 115.700 -0.041 0.000 2.345 44 S HA -0.165 4.304 4.470 -0.001 0.000 0.220 44 S C 1.824 176.417 174.600 -0.012 0.000 1.031 44 S CA 1.147 59.334 58.200 -0.022 0.000 0.996 44 S CB -0.169 63.020 63.200 -0.019 0.000 0.882 44 S HN 0.170 nan 8.310 nan 0.000 0.445 45 E N 0.945 121.140 120.200 -0.009 0.000 2.085 45 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 45 E C 2.079 178.691 176.600 0.020 0.000 0.994 45 E CA 1.008 57.414 56.400 0.009 0.000 0.801 45 E CB -0.724 28.985 29.700 0.015 0.000 0.743 45 E HN 0.514 nan 8.360 nan 0.000 0.453 46 L N 1.857 123.085 121.223 0.010 0.000 2.012 46 L HA -0.189 4.151 4.340 -0.001 0.000 0.210 46 L C 1.556 178.427 176.870 0.003 0.000 1.073 46 L CA 1.953 56.802 54.840 0.014 0.000 0.748 46 L CB -0.502 41.556 42.059 -0.002 0.000 0.891 46 L HN -0.064 nan 8.230 nan 0.000 0.431 47 D N -0.453 119.944 120.400 -0.005 0.000 2.144 47 D HA -0.219 4.420 4.640 -0.001 0.000 0.200 47 D C 2.107 178.404 176.300 -0.004 0.000 0.978 47 D CA 1.449 55.446 54.000 -0.006 0.000 0.833 47 D CB -0.068 40.727 40.800 -0.009 0.000 0.961 47 D HN 0.488 nan 8.370 nan 0.000 0.470 48 K N 0.947 121.347 120.400 -0.000 0.000 2.097 48 K HA -0.048 4.272 4.320 -0.001 0.000 0.205 48 K C 1.968 178.570 176.600 0.003 0.000 1.050 48 K CA 1.309 57.597 56.287 0.002 0.000 0.938 48 K CB -0.007 32.496 32.500 0.005 0.000 0.718 48 K HN -0.005 nan 8.250 nan 0.000 0.442 49 A N 1.106 123.930 122.820 0.007 0.000 1.930 49 A HA -0.045 4.274 4.320 -0.001 0.000 0.217 49 A C 1.994 179.562 177.584 -0.026 0.000 1.175 49 A CA 1.082 53.116 52.037 -0.004 0.000 0.627 49 A CB -0.281 18.717 19.000 -0.004 0.000 0.815 49 A HN 0.326 nan 8.150 nan 0.000 0.443 50 I N -1.362 119.194 120.570 -0.023 0.000 2.852 50 I HA 0.101 4.270 4.170 -0.001 0.000 0.264 50 I C 1.790 177.899 176.117 -0.013 0.000 1.179 50 I CA 1.325 62.612 61.300 -0.023 0.000 1.480 50 I CB -1.304 36.686 38.000 -0.017 0.000 1.111 50 I HN 0.534 nan 8.210 nan 0.000 0.441 51 G N 2.594 111.388 108.800 -0.009 0.000 2.132 51 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.228 51 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.228 51 G C 0.376 175.273 174.900 -0.006 0.000 1.000 51 G CA 0.396 45.492 45.100 -0.007 0.000 0.693 51 G HN 0.594 nan 8.290 nan 0.000 0.515 52 R N -2.107 118.390 120.500 -0.006 0.000 2.752 52 R HA 0.435 4.775 4.340 -0.001 0.000 0.277 52 R C -1.522 174.775 176.300 -0.006 0.000 1.024 52 R CA -0.957 55.139 56.100 -0.005 0.000 0.866 52 R CB -0.041 30.256 30.300 -0.004 0.000 1.278 52 R HN -0.009 nan 8.270 nan 0.000 0.473 53 N N 0.169 118.866 118.700 -0.005 0.000 2.402 53 N HA 0.210 4.949 4.740 -0.001 0.000 0.252 53 N C -0.103 175.403 175.510 -0.006 0.000 1.118 53 N CA -0.221 52.825 53.050 -0.006 0.000 0.945 53 N CB 0.733 39.217 38.487 -0.006 0.000 1.147 53 N HN 0.500 nan 8.380 nan 0.000 0.495 54 C N 1.194 120.490 119.300 -0.007 0.000 2.527 54 C HA 0.207 4.666 4.460 -0.001 0.000 0.280 54 C C 1.132 176.118 174.990 -0.006 0.000 1.353 54 C CA -0.258 58.757 59.018 -0.005 0.000 1.749 54 C CB -1.273 26.465 27.740 -0.004 0.000 2.088 54 C HN 0.947 nan 8.230 nan 0.000 0.508 55 N N -0.153 118.540 118.700 -0.011 0.000 2.758 55 N HA -0.122 4.618 4.740 -0.001 0.000 0.248 55 N C 0.686 176.188 175.510 -0.014 0.000 1.076 55 N CA 1.346 54.388 53.050 -0.014 0.000 0.696 55 N CB -1.258 37.224 38.487 -0.009 0.000 0.979 55 N HN 0.886 nan 8.380 nan 0.000 0.550 56 G N -2.592 106.197 108.800 -0.019 0.000 2.168 56 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.263 56 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.263 56 G C 0.018 174.924 174.900 0.010 0.000 0.977 56 G CA 0.598 45.688 45.100 -0.017 0.000 0.659 56 G HN 0.934 nan 8.290 nan 0.000 0.533 57 V N 1.386 121.307 119.914 0.012 0.000 2.925 57 V HA 0.816 4.936 4.120 -0.001 0.000 0.311 57 V C 0.404 176.511 176.094 0.021 0.000 1.104 57 V CA -0.382 61.933 62.300 0.024 0.000 0.954 57 V CB 2.123 33.957 31.823 0.019 0.000 1.022 57 V HN 0.743 nan 8.190 nan 0.000 0.427 58 I N 0.257 120.845 120.570 0.029 0.000 3.322 58 I HA 0.888 5.057 4.170 -0.001 0.000 0.313 58 I C 0.057 176.188 176.117 0.022 0.000 1.129 58 I CA -0.674 60.640 61.300 0.023 0.000 0.963 58 I CB 2.466 40.480 38.000 0.024 0.000 1.273 58 I HN 0.673 nan 8.210 nan 0.000 0.473 59 T N -1.652 112.912 114.554 0.017 0.000 2.897 59 T HA 0.334 4.683 4.350 -0.001 0.000 0.278 59 T C 0.751 175.463 174.700 0.020 0.000 0.981 59 T CA -0.606 61.503 62.100 0.015 0.000 0.973 59 T CB 1.807 70.681 68.868 0.010 0.000 1.092 59 T HN 0.817 nan 8.240 nan 0.000 0.543 60 K N 0.163 120.573 120.400 0.017 0.000 2.057 60 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 60 K C 1.606 178.221 176.600 0.025 0.000 1.049 60 K CA 1.830 58.128 56.287 0.019 0.000 0.931 60 K CB -0.423 32.084 32.500 0.011 0.000 0.714 60 K HN 0.646 nan 8.250 nan 0.000 0.440 61 D N 0.575 120.985 120.400 0.017 0.000 2.117 61 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 61 D C 1.758 178.072 176.300 0.023 0.000 0.987 61 D CA 1.221 55.231 54.000 0.016 0.000 0.829 61 D CB 0.080 40.883 40.800 0.006 0.000 0.961 61 D HN 0.402 nan 8.370 nan 0.000 0.460 62 E N 0.803 121.014 120.200 0.019 0.000 2.072 62 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 62 E C 2.195 178.811 176.600 0.027 0.000 0.985 62 E CA 0.762 57.170 56.400 0.014 0.000 0.801 62 E CB -0.012 29.692 29.700 0.007 0.000 0.750 62 E HN 0.152 nan 8.360 nan 0.000 0.452 63 A N 1.461 124.306 122.820 0.041 0.000 1.902 63 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 63 A C 1.897 179.555 177.584 0.124 0.000 1.181 63 A CA 1.507 53.584 52.037 0.066 0.000 0.623 63 A CB -0.419 18.615 19.000 0.057 0.000 0.818 63 A HN 0.168 nan 8.150 nan 0.000 0.443 64 E N -0.688 119.583 120.200 0.117 0.000 2.204 64 E HA -0.176 4.173 4.350 -0.001 0.000 0.194 64 E C 2.018 178.723 176.600 0.174 0.000 0.989 64 E CA 1.208 57.721 56.400 0.188 0.000 0.824 64 E CB -0.072 29.694 29.700 0.110 0.000 0.756 64 E HN 0.656 nan 8.360 nan 0.000 0.477 65 K N 0.977 121.435 120.400 0.096 0.000 2.025 65 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 65 K C 2.052 178.706 176.600 0.091 0.000 1.049 65 K CA 0.769 57.095 56.287 0.066 0.000 0.933 65 K CB 0.019 32.534 32.500 0.025 0.000 0.714 65 K HN 0.039 nan 8.250 nan 0.000 0.438 66 L N 0.148 121.413 121.223 0.070 0.000 2.083 66 L HA -0.172 4.167 4.340 -0.001 0.000 0.209 66 L C 2.345 179.365 176.870 0.251 0.000 1.083 66 L CA 0.842 55.698 54.840 0.028 0.000 0.752 66 L CB -0.467 41.498 42.059 -0.156 0.000 0.899 66 L HN 0.225 nan 8.230 nan 0.000 0.433 67 F N 1.293 121.334 119.950 0.151 0.000 2.171 67 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 67 F C 2.388 178.391 175.800 0.338 0.000 1.090 67 F CA 1.279 59.450 58.000 0.284 0.000 1.293 67 F CB -0.482 38.669 39.000 0.252 0.000 1.013 67 F HN 0.123 nan 8.300 nan 0.000 0.486 68 N N 0.364 119.206 118.700 0.237 0.000 2.188 68 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 68 N C 1.841 177.438 175.510 0.144 0.000 1.018 68 N CA 1.293 54.432 53.050 0.149 0.000 0.858 68 N CB -0.410 38.102 38.487 0.042 0.000 0.989 68 N HN 0.501 nan 8.380 nan 0.000 0.426 69 Q N 0.391 120.271 119.800 0.134 0.000 2.119 69 Q HA -0.100 4.240 4.340 -0.001 0.000 0.201 69 Q C 1.033 177.114 176.000 0.135 0.000 0.972 69 Q CA 1.013 56.880 55.803 0.107 0.000 0.847 69 Q CB 0.051 28.840 28.738 0.085 0.000 0.903 69 Q HN 0.295 nan 8.270 nan 0.000 0.433 70 D N -0.196 120.334 120.400 0.217 0.000 2.144 70 D HA -0.106 4.533 4.640 -0.001 0.000 0.200 70 D C 1.941 178.399 176.300 0.263 0.000 0.978 70 D CA 0.788 54.941 54.000 0.255 0.000 0.833 70 D CB -0.031 41.020 40.800 0.418 0.000 0.961 70 D HN 0.037 nan 8.370 nan 0.000 0.470 71 V N 0.961 120.993 119.914 0.198 0.000 2.307 71 V HA -0.226 3.893 4.120 -0.001 0.000 0.245 71 V C 2.113 178.212 176.094 0.008 0.000 1.045 71 V CA 1.749 64.052 62.300 0.006 0.000 1.024 71 V CB -0.434 31.107 31.823 -0.470 0.000 0.651 71 V HN 0.074 nan 8.190 nan 0.000 0.449 72 D N 0.270 120.694 120.400 0.039 0.000 2.104 72 D HA -0.180 4.459 4.640 -0.001 0.000 0.194 72 D C 2.148 178.458 176.300 0.018 0.000 0.994 72 D CA 1.683 55.702 54.000 0.031 0.000 0.830 72 D CB -0.213 40.618 40.800 0.052 0.000 0.959 72 D HN 0.365 nan 8.370 nan 0.000 0.452 73 A N 0.397 123.238 122.820 0.035 0.000 1.908 73 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 73 A C 2.351 179.930 177.584 -0.007 0.000 1.181 73 A CA 2.502 54.547 52.037 0.013 0.000 0.627 73 A CB -1.074 17.938 19.000 0.019 0.000 0.818 73 A HN 0.326 nan 8.150 nan 0.000 0.445 74 A N -0.660 122.168 122.820 0.014 0.000 1.877 74 A HA 0.006 4.326 4.320 -0.001 0.000 0.216 74 A C 2.239 179.786 177.584 -0.062 0.000 1.186 74 A CA 1.769 53.805 52.037 -0.001 0.000 0.620 74 A CB -0.997 18.058 19.000 0.091 0.000 0.822 74 A HN 0.412 nan 8.150 nan 0.000 0.443 75 V N 0.252 120.123 119.914 -0.072 0.000 2.332 75 V HA -0.298 3.821 4.120 -0.001 0.000 0.248 75 V C 2.665 178.661 176.094 -0.164 0.000 1.055 75 V CA 2.316 64.526 62.300 -0.150 0.000 1.038 75 V CB -0.862 30.901 31.823 -0.099 0.000 0.651 75 V HN 0.525 nan 8.190 nan 0.000 0.450 76 R N 0.107 120.552 120.500 -0.091 0.000 2.081 76 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 76 R C 2.485 178.734 176.300 -0.085 0.000 1.131 76 R CA 1.488 57.543 56.100 -0.075 0.000 0.960 76 R CB -0.873 29.404 30.300 -0.038 0.000 0.856 76 R HN 0.594 nan 8.270 nan 0.000 0.436 77 G N 1.092 109.844 108.800 -0.079 0.000 2.432 77 G HA2 -0.217 3.743 3.960 -0.001 0.000 0.219 77 G HA3 -0.217 3.743 3.960 -0.001 0.000 0.219 77 G C 1.453 176.293 174.900 -0.100 0.000 1.135 77 G CA 0.422 45.477 45.100 -0.075 0.000 0.767 77 G HN 0.167 nan 8.290 nan 0.000 0.550 78 I N 0.242 120.720 120.570 -0.153 0.000 2.252 78 I HA -0.094 4.075 4.170 -0.001 0.000 0.245 78 I C 2.608 178.612 176.117 -0.188 0.000 1.102 78 I CA 0.678 61.856 61.300 -0.204 0.000 1.385 78 I CB -0.071 37.681 38.000 -0.415 0.000 1.064 78 I HN 0.127 nan 8.210 nan 0.000 0.414 79 L N -0.037 121.067 121.223 -0.200 0.000 2.201 79 L HA -0.152 4.187 4.340 -0.001 0.000 0.212 79 L C 2.422 179.253 176.870 -0.064 0.000 1.105 79 L CA 1.116 55.880 54.840 -0.128 0.000 0.775 79 L CB -0.512 41.483 42.059 -0.107 0.000 0.913 79 L HN 0.179 nan 8.230 nan 0.000 0.440 80 R N -0.500 119.963 120.500 -0.062 0.000 2.275 80 R HA 0.026 4.366 4.340 -0.001 0.000 0.199 80 R C 0.674 176.956 176.300 -0.030 0.000 0.989 80 R CA -0.055 56.023 56.100 -0.038 0.000 1.016 80 R CB -0.157 30.122 30.300 -0.035 0.000 0.918 80 R HN 0.271 nan 8.270 nan 0.000 0.473 81 N N 0.651 119.328 118.700 -0.038 0.000 2.444 81 N HA 0.088 4.828 4.740 -0.001 0.000 0.271 81 N C 0.346 175.850 175.510 -0.010 0.000 1.069 81 N CA 0.059 53.094 53.050 -0.025 0.000 0.965 81 N CB 1.724 40.192 38.487 -0.032 0.000 1.092 81 N HN 0.024 nan 8.380 nan 0.000 0.476 82 A N 4.014 126.832 122.820 -0.004 0.000 2.015 82 A HA -0.086 4.233 4.320 -0.001 0.000 0.219 82 A C 1.942 179.533 177.584 0.011 0.000 1.163 82 A CA 1.251 53.291 52.037 0.005 0.000 0.646 82 A CB 0.012 19.014 19.000 0.003 0.000 0.806 82 A HN 0.617 nan 8.150 nan 0.000 0.448 83 K N -0.370 120.035 120.400 0.009 0.000 2.137 83 K HA 0.229 4.548 4.320 -0.001 0.000 0.202 83 K C 1.688 178.303 176.600 0.026 0.000 1.052 83 K CA 0.781 57.077 56.287 0.016 0.000 0.961 83 K CB -0.268 32.240 32.500 0.014 0.000 0.741 83 K HN 0.495 nan 8.250 nan 0.000 0.452 84 L N 0.086 121.322 121.223 0.020 0.000 2.127 84 L HA -0.005 4.334 4.340 -0.001 0.000 0.203 84 L C 2.352 179.270 176.870 0.081 0.000 1.080 84 L CA 0.845 55.708 54.840 0.038 0.000 0.768 84 L CB -0.413 41.646 42.059 0.001 0.000 0.924 84 L HN 0.110 nan 8.230 nan 0.000 0.444 85 K N 0.569 121.000 120.400 0.052 0.000 2.034 85 K HA -0.212 4.107 4.320 -0.001 0.000 0.214 85 K C -0.449 176.233 176.600 0.137 0.000 1.051 85 K CA 2.157 58.494 56.287 0.083 0.000 0.931 85 K CB -0.935 31.589 32.500 0.040 0.000 0.715 85 K HN 0.197 nan 8.250 nan 0.000 0.446 86 P HA -0.115 nan 4.420 nan 0.000 0.217 86 P C 1.553 178.909 177.300 0.092 0.000 1.150 86 P CA 1.126 64.272 63.100 0.078 0.000 0.832 86 P CB -0.069 31.659 31.700 0.047 0.000 0.787 87 V N -1.021 118.955 119.914 0.105 0.000 2.307 87 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 87 V C 2.558 178.735 176.094 0.138 0.000 1.045 87 V CA 1.702 64.065 62.300 0.105 0.000 1.024 87 V CB -1.714 30.166 31.823 0.095 0.000 0.651 87 V HN -0.029 nan 8.190 nan 0.000 0.449 88 Y N 1.671 122.004 120.300 0.055 0.000 2.128 88 Y HA -0.271 4.277 4.550 -0.003 0.000 0.284 88 Y C 2.285 178.220 175.900 0.058 0.000 1.154 88 Y CA 2.160 60.298 58.100 0.064 0.000 1.149 88 Y CB -0.316 38.170 38.460 0.043 0.000 0.976 88 Y HN 0.286 nan 8.280 nan 0.000 0.505 89 D N -0.920 119.565 120.400 0.142 0.000 2.312 89 D HA -0.100 4.539 4.640 -0.001 0.000 0.211 89 D C 2.191 178.486 176.300 -0.009 0.000 0.964 89 D CA 1.255 55.283 54.000 0.046 0.000 0.877 89 D CB -0.264 40.596 40.800 0.101 0.000 0.924 89 D HN 0.502 nan 8.370 nan 0.000 0.515 90 S N -0.669 115.040 115.700 0.015 0.000 2.562 90 S HA 0.054 4.523 4.470 -0.001 0.000 0.221 90 S C 0.960 175.577 174.600 0.028 0.000 0.975 90 S CA -0.112 58.102 58.200 0.023 0.000 0.918 90 S CB -0.031 63.193 63.200 0.040 0.000 0.772 90 S HN 0.073 nan 8.310 nan 0.000 0.531 91 L N 2.751 123.956 121.223 -0.029 0.000 2.375 91 L HA 0.424 4.763 4.340 -0.001 0.000 0.268 91 L C 0.614 177.438 176.870 -0.077 0.000 1.058 91 L CA -1.067 53.774 54.840 0.002 0.000 0.803 91 L CB 0.559 42.581 42.059 -0.062 0.000 1.212 91 L HN 0.282 nan 8.230 nan 0.000 0.451 92 D N 0.888 121.256 120.400 -0.053 0.000 2.393 92 D HA 0.065 4.704 4.640 -0.001 0.000 0.246 92 D C 0.789 177.003 176.300 -0.143 0.000 1.275 92 D CA -0.079 53.868 54.000 -0.088 0.000 0.979 92 D CB 1.215 41.960 40.800 -0.091 0.000 1.101 92 D HN 0.566 nan 8.370 nan 0.000 0.505 93 A N 0.300 123.051 122.820 -0.115 0.000 1.930 93 A HA -0.078 4.241 4.320 -0.001 0.000 0.217 93 A C 2.411 179.907 177.584 -0.148 0.000 1.175 93 A CA 1.297 53.272 52.037 -0.103 0.000 0.627 93 A CB -0.849 18.133 19.000 -0.030 0.000 0.815 93 A HN 0.419 nan 8.150 nan 0.000 0.443 94 V N 0.037 119.807 119.914 -0.241 0.000 2.261 94 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 94 V C 2.596 178.407 176.094 -0.472 0.000 1.047 94 V CA 2.220 64.233 62.300 -0.478 0.000 1.015 94 V CB -0.809 30.617 31.823 -0.662 0.000 0.642 94 V HN 0.526 nan 8.190 nan 0.000 0.446 95 R N -0.425 119.851 120.500 -0.373 0.000 2.127 95 R HA -0.164 4.175 4.340 -0.001 0.000 0.238 95 R C 2.502 178.678 176.300 -0.208 0.000 1.134 95 R CA 1.398 57.318 56.100 -0.300 0.000 0.975 95 R CB -0.360 29.825 30.300 -0.192 0.000 0.865 95 R HN 0.464 nan 8.270 nan 0.000 0.447 96 R N -0.240 120.140 120.500 -0.200 0.000 2.096 96 R HA -0.132 4.208 4.340 -0.001 0.000 0.235 96 R C 2.352 178.638 176.300 -0.023 0.000 1.127 96 R CA 1.493 57.493 56.100 -0.166 0.000 0.968 96 R CB -0.310 29.807 30.300 -0.305 0.000 0.861 96 R HN 0.274 nan 8.270 nan 0.000 0.440 97 C N -0.364 118.874 119.300 -0.103 0.000 2.440 97 C HA -0.041 4.418 4.460 -0.001 0.000 0.278 97 C C 2.846 177.746 174.990 -0.150 0.000 1.295 97 C CA 0.691 59.671 59.018 -0.064 0.000 1.738 97 C CB -0.852 26.896 27.740 0.014 0.000 1.987 97 C HN 0.596 nan 8.230 nan 0.000 0.492 98 A N 0.461 123.073 122.820 -0.347 0.000 1.933 98 A HA 0.058 4.377 4.320 -0.001 0.000 0.218 98 A C 2.338 179.702 177.584 -0.367 0.000 1.175 98 A CA 2.020 53.711 52.037 -0.577 0.000 0.628 98 A CB -0.751 17.401 19.000 -1.413 0.000 0.814 98 A HN 0.570 nan 8.150 nan 0.000 0.444 99 A N -0.118 122.658 122.820 -0.073 0.000 1.930 99 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 99 A C 2.083 179.746 177.584 0.132 0.000 1.175 99 A CA 1.334 53.516 52.037 0.241 0.000 0.627 99 A CB -0.557 18.684 19.000 0.401 0.000 0.815 99 A HN 0.486 nan 8.150 nan 0.000 0.443 100 I N 0.063 120.696 120.570 0.104 0.000 2.163 100 I HA -0.288 3.881 4.170 -0.001 0.000 0.243 100 I C 2.527 178.682 176.117 0.063 0.000 1.085 100 I CA 1.388 62.725 61.300 0.062 0.000 1.347 100 I CB -0.484 37.535 38.000 0.030 0.000 1.044 100 I HN 0.407 nan 8.210 nan 0.000 0.408 101 N N 1.003 119.718 118.700 0.024 0.000 2.037 101 N HA -0.270 4.469 4.740 -0.001 0.000 0.196 101 N C 1.896 177.491 175.510 0.141 0.000 1.034 101 N CA 1.920 55.008 53.050 0.063 0.000 0.861 101 N CB -0.193 38.324 38.487 0.051 0.000 1.039 101 N HN 0.429 nan 8.380 nan 0.000 0.427 102 Q N -0.196 119.648 119.800 0.074 0.000 2.084 102 Q HA -0.083 4.256 4.340 -0.001 0.000 0.202 102 Q C 2.151 178.111 176.000 -0.067 0.000 0.978 102 Q CA 1.314 57.084 55.803 -0.055 0.000 0.844 102 Q CB 0.075 28.676 28.738 -0.229 0.000 0.898 102 Q HN 0.223 nan 8.270 nan 0.000 0.426 103 V N 0.308 120.216 119.914 -0.011 0.000 2.407 103 V HA -0.239 3.881 4.120 -0.001 0.000 0.248 103 V C 1.841 177.968 176.094 0.054 0.000 1.055 103 V CA 1.628 63.916 62.300 -0.020 0.000 1.049 103 V CB -0.562 31.249 31.823 -0.019 0.000 0.662 103 V HN 0.348 nan 8.190 nan 0.000 0.455 104 F N 0.460 120.395 119.950 -0.025 0.000 2.171 104 F HA -0.220 4.306 4.527 -0.002 0.000 0.300 104 F C 2.545 178.366 175.800 0.035 0.000 1.090 104 F CA 2.276 60.287 58.000 0.017 0.000 1.293 104 F CB -0.064 38.968 39.000 0.054 0.000 1.013 104 F HN 0.116 nan 8.300 nan 0.000 0.486 105 Q N -0.027 119.952 119.800 0.299 0.000 2.096 105 Q HA -0.148 4.191 4.340 -0.001 0.000 0.197 105 Q C 1.993 178.033 176.000 0.066 0.000 0.964 105 Q CA 1.737 57.673 55.803 0.221 0.000 0.838 105 Q CB -0.021 28.891 28.738 0.289 0.000 0.906 105 Q HN 0.615 nan 8.270 nan 0.000 0.444 106 M N -2.386 117.200 119.600 -0.023 0.000 2.306 106 M HA 0.368 4.847 4.480 -0.001 0.000 0.292 106 M C 0.355 176.605 176.300 -0.083 0.000 1.018 106 M CA 0.641 55.901 55.300 -0.066 0.000 1.007 106 M CB 1.394 33.911 32.600 -0.139 0.000 1.510 106 M HN 0.099 nan 8.290 nan 0.000 0.537 107 G N 2.567 111.313 108.800 -0.091 0.000 2.733 107 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.686 107 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.686 107 G C 0.008 174.852 174.900 -0.093 0.000 1.373 107 G CA 0.121 45.168 45.100 -0.088 0.000 0.838 107 G HN 0.703 nan 8.290 nan 0.000 0.588 108 E N -0.299 119.855 120.200 -0.076 0.000 2.110 108 E HA -0.197 4.152 4.350 -0.001 0.000 0.193 108 E C 2.366 178.933 176.600 -0.056 0.000 0.988 108 E CA 2.467 58.826 56.400 -0.068 0.000 0.804 108 E CB -0.466 29.198 29.700 -0.060 0.000 0.745 108 E HN 0.795 nan 8.360 nan 0.000 0.458 109 T N -0.043 114.484 114.554 -0.045 0.000 2.555 109 T HA -0.160 4.189 4.350 -0.001 0.000 0.264 109 T C 2.057 176.752 174.700 -0.009 0.000 1.083 109 T CA 1.431 63.517 62.100 -0.023 0.000 1.179 109 T CB -1.484 67.371 68.868 -0.022 0.000 0.863 109 T HN 0.379 nan 8.240 nan 0.000 0.412 110 G N 1.424 110.212 108.800 -0.020 0.000 2.491 110 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.218 110 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.218 110 G C 1.754 176.622 174.900 -0.052 0.000 1.180 110 G CA 1.374 46.477 45.100 0.005 0.000 0.774 110 G HN 0.488 nan 8.290 nan 0.000 0.562 111 V N 1.706 121.487 119.914 -0.221 0.000 2.392 111 V HA -0.144 3.975 4.120 -0.001 0.000 0.249 111 V C 3.325 179.368 176.094 -0.085 0.000 1.059 111 V CA 1.912 64.005 62.300 -0.344 0.000 1.051 111 V CB -1.128 30.481 31.823 -0.356 0.000 0.658 111 V HN 0.495 nan 8.190 nan 0.000 0.455 112 A N 0.898 123.703 122.820 -0.025 0.000 2.032 112 A HA -0.131 4.189 4.320 -0.001 0.000 0.221 112 A C 2.289 179.925 177.584 0.085 0.000 1.165 112 A CA 1.891 53.942 52.037 0.023 0.000 0.645 112 A CB -1.050 17.952 19.000 0.002 0.000 0.807 112 A HN 0.586 nan 8.150 nan 0.000 0.453 113 G N -2.314 106.575 108.800 0.148 0.000 2.744 113 G HA2 0.116 4.075 3.960 -0.001 0.000 0.211 113 G HA3 0.116 4.075 3.960 -0.001 0.000 0.211 113 G C 0.392 175.423 174.900 0.217 0.000 1.143 113 G CA 0.007 45.211 45.100 0.173 0.000 0.788 113 G HN 0.360 nan 8.290 nan 0.000 0.534 114 F N 1.993 121.921 119.950 -0.036 0.000 2.913 114 F HA 0.234 4.760 4.527 -0.003 0.000 0.306 114 F C 2.046 177.822 175.800 -0.040 0.000 1.205 114 F CA -0.586 57.391 58.000 -0.039 0.000 1.359 114 F CB -0.539 38.421 39.000 -0.067 0.000 1.260 114 F HN -0.063 nan 8.300 nan 0.000 0.545 115 T N -0.316 114.293 114.554 0.091 0.000 2.624 115 T HA -0.267 4.082 4.350 -0.001 0.000 0.268 115 T C 2.061 176.770 174.700 0.016 0.000 1.041 115 T CA 1.925 64.049 62.100 0.041 0.000 1.159 115 T CB -0.078 68.797 68.868 0.013 0.000 0.863 115 T HN 0.339 nan 8.240 nan 0.000 0.434 116 N N 0.824 119.518 118.700 -0.009 0.000 2.142 116 N HA -0.015 4.725 4.740 -0.001 0.000 0.186 116 N C 2.178 177.679 175.510 -0.016 0.000 1.023 116 N CA 0.993 54.029 53.050 -0.023 0.000 0.852 116 N CB -0.479 37.983 38.487 -0.042 0.000 0.998 116 N HN 0.276 nan 8.380 nan 0.000 0.424 117 S N 1.174 116.877 115.700 0.006 0.000 2.402 117 S HA 0.094 4.564 4.470 -0.001 0.000 0.229 117 S C 2.129 176.719 174.600 -0.018 0.000 1.021 117 S CA 0.332 58.535 58.200 0.007 0.000 0.974 117 S CB -0.092 63.153 63.200 0.075 0.000 0.800 117 S HN 0.228 nan 8.310 nan 0.000 0.484 118 L N 1.220 122.452 121.223 0.014 0.000 2.046 118 L HA -0.156 4.183 4.340 -0.001 0.000 0.208 118 L C 2.597 179.456 176.870 -0.018 0.000 1.077 118 L CA 1.349 56.189 54.840 -0.001 0.000 0.747 118 L CB -0.438 41.637 42.059 0.027 0.000 0.896 118 L HN 0.298 nan 8.230 nan 0.000 0.432 119 R N -0.505 119.983 120.500 -0.020 0.000 2.092 119 R HA -0.133 4.207 4.340 -0.001 0.000 0.231 119 R C 2.209 178.469 176.300 -0.067 0.000 1.119 119 R CA 1.245 57.324 56.100 -0.036 0.000 0.970 119 R CB -0.456 29.823 30.300 -0.035 0.000 0.864 119 R HN 0.299 nan 8.270 nan 0.000 0.440 120 M N 0.830 120.388 119.600 -0.070 0.000 2.117 120 M HA -0.142 4.338 4.480 -0.001 0.000 0.262 120 M C 2.201 178.407 176.300 -0.156 0.000 1.065 120 M CA 1.654 56.890 55.300 -0.106 0.000 1.114 120 M CB -0.266 32.288 32.600 -0.076 0.000 1.361 120 M HN 0.120 nan 8.290 nan 0.000 0.408 121 L N -0.456 120.711 121.223 -0.094 0.000 2.093 121 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 121 L C 2.674 179.484 176.870 -0.101 0.000 1.085 121 L CA 1.357 56.171 54.840 -0.043 0.000 0.755 121 L CB -0.657 41.407 42.059 0.008 0.000 0.904 121 L HN 0.434 nan 8.230 nan 0.000 0.435 122 Q N 0.105 119.861 119.800 -0.074 0.000 2.124 122 Q HA -0.243 4.096 4.340 -0.001 0.000 0.202 122 Q C 1.945 177.864 176.000 -0.136 0.000 0.977 122 Q CA 1.452 57.218 55.803 -0.063 0.000 0.850 122 Q CB 0.055 28.777 28.738 -0.027 0.000 0.901 122 Q HN 0.552 nan 8.270 nan 0.000 0.429 123 Q N -0.019 119.672 119.800 -0.182 0.000 2.482 123 Q HA -0.017 4.322 4.340 -0.001 0.000 0.209 123 Q C -0.424 175.346 176.000 -0.384 0.000 0.961 123 Q CA 0.413 56.083 55.803 -0.221 0.000 0.945 123 Q CB 0.317 28.939 28.738 -0.194 0.000 1.012 123 Q HN 0.269 nan 8.270 nan 0.000 0.515 124 K N -0.160 119.839 120.400 -0.668 0.000 3.192 124 K HA -0.189 4.130 4.320 -0.001 0.000 0.278 124 K C -0.584 175.178 176.600 -1.398 0.000 1.164 124 K CA 0.491 55.917 56.287 -1.435 0.000 0.816 124 K CB -1.524 30.419 32.500 -0.929 0.000 1.256 124 K HN 0.223 nan 8.250 nan 0.000 0.497 125 R N 0.564 120.581 120.500 -0.805 0.000 3.570 125 R HA 0.105 4.444 4.340 -0.001 0.000 0.233 125 R C 0.753 176.932 176.300 -0.203 0.000 1.492 125 R CA -0.298 55.556 56.100 -0.411 0.000 1.504 125 R CB -0.236 29.921 30.300 -0.239 0.000 1.314 125 R HN 0.286 nan 8.270 nan 0.000 0.687 126 W N 0.660 121.961 121.300 0.002 0.000 2.317 126 W HA -0.230 4.430 4.660 0.000 0.000 0.318 126 W C 1.278 177.807 176.519 0.018 0.000 1.227 126 W CA 0.528 57.883 57.345 0.016 0.000 1.269 126 W CB -0.079 29.398 29.460 0.028 0.000 1.155 126 W HN 0.359 nan 8.180 nan 0.000 0.484 127 D N 0.002 120.545 120.400 0.238 0.000 2.144 127 D HA -0.146 4.493 4.640 -0.001 0.000 0.200 127 D C 1.785 178.135 176.300 0.083 0.000 0.978 127 D CA 1.494 55.576 54.000 0.137 0.000 0.833 127 D CB -0.454 40.405 40.800 0.098 0.000 0.961 127 D HN 0.264 nan 8.370 nan 0.000 0.470 128 E N 0.309 120.539 120.200 0.050 0.000 2.072 128 E HA -0.094 4.255 4.350 -0.001 0.000 0.191 128 E C 2.113 178.724 176.600 0.019 0.000 0.985 128 E CA 0.989 57.397 56.400 0.014 0.000 0.801 128 E CB -0.079 29.607 29.700 -0.023 0.000 0.750 128 E HN 0.216 nan 8.360 nan 0.000 0.452 129 A N 1.392 124.234 122.820 0.036 0.000 1.908 129 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 129 A C 2.377 179.998 177.584 0.061 0.000 1.181 129 A CA 1.795 53.851 52.037 0.032 0.000 0.627 129 A CB -0.726 18.299 19.000 0.043 0.000 0.818 129 A HN 0.306 nan 8.150 nan 0.000 0.445 130 A N -0.718 122.164 122.820 0.104 0.000 1.902 130 A HA 0.004 4.324 4.320 -0.001 0.000 0.217 130 A C 2.233 179.847 177.584 0.050 0.000 1.181 130 A CA 1.779 53.885 52.037 0.116 0.000 0.623 130 A CB -0.874 18.207 19.000 0.136 0.000 0.818 130 A HN 0.388 nan 8.150 nan 0.000 0.443 131 V N 1.035 120.961 119.914 0.020 0.000 2.358 131 V HA -0.248 3.871 4.120 -0.001 0.000 0.246 131 V C 2.491 178.559 176.094 -0.044 0.000 1.047 131 V CA 2.033 64.315 62.300 -0.030 0.000 1.035 131 V CB -0.918 30.890 31.823 -0.025 0.000 0.658 131 V HN 0.733 nan 8.190 nan 0.000 0.452 132 N N 0.385 119.076 118.700 -0.016 0.000 2.043 132 N HA -0.170 4.569 4.740 -0.001 0.000 0.193 132 N C 1.927 177.437 175.510 0.001 0.000 1.037 132 N CA 1.641 54.677 53.050 -0.023 0.000 0.851 132 N CB -0.144 38.332 38.487 -0.018 0.000 1.027 132 N HN 0.413 nan 8.380 nan 0.000 0.422 133 L N 0.763 122.034 121.223 0.079 0.000 2.127 133 L HA -0.154 4.185 4.340 -0.001 0.000 0.211 133 L C 2.384 179.380 176.870 0.212 0.000 1.089 133 L CA 1.206 56.197 54.840 0.250 0.000 0.757 133 L CB -0.352 41.929 42.059 0.369 0.000 0.899 133 L HN 0.226 nan 8.230 nan 0.000 0.434 134 A N -0.747 122.041 122.820 -0.052 0.000 2.167 134 A HA -0.052 4.267 4.320 -0.001 0.000 0.214 134 A C 1.159 178.556 177.584 -0.312 0.000 1.151 134 A CA 0.462 52.243 52.037 -0.426 0.000 0.735 134 A CB -0.142 18.367 19.000 -0.819 0.000 0.802 134 A HN 0.241 nan 8.150 nan 0.000 0.467 135 K N 1.938 122.263 120.400 -0.124 0.000 2.333 135 K HA 0.278 4.597 4.320 -0.001 0.000 0.241 135 K C -0.733 175.857 176.600 -0.016 0.000 1.193 135 K CA 0.185 56.431 56.287 -0.069 0.000 1.142 135 K CB -0.108 32.348 32.500 -0.073 0.000 1.731 135 K HN 0.480 nan 8.250 nan 0.000 0.344 136 S N -0.897 114.855 115.700 0.086 0.000 2.565 136 S HA 0.265 4.734 4.470 -0.001 0.000 0.269 136 S C 0.528 175.280 174.600 0.253 0.000 1.153 136 S CA -1.152 57.136 58.200 0.146 0.000 0.835 136 S CB 2.027 65.411 63.200 0.307 0.000 1.122 136 S HN 0.503 nan 8.310 nan 0.000 0.462 137 R N -0.133 120.504 120.500 0.229 0.000 2.091 137 R HA -0.143 4.196 4.340 -0.001 0.000 0.238 137 R C 1.865 178.356 176.300 0.318 0.000 1.136 137 R CA 2.207 58.444 56.100 0.228 0.000 0.959 137 R CB -0.490 29.927 30.300 0.195 0.000 0.856 137 R HN 0.795 nan 8.270 nan 0.000 0.437 138 W N 0.715 122.149 121.300 0.223 0.000 2.302 138 W HA -0.326 4.334 4.660 -0.000 0.000 0.320 138 W C 1.928 178.587 176.519 0.234 0.000 1.241 138 W CA 2.034 59.526 57.345 0.245 0.000 1.264 138 W CB -1.053 28.626 29.460 0.366 0.000 1.154 138 W HN 0.230 nan 8.180 nan 0.000 0.483 139 Y N 1.523 121.798 120.300 -0.042 0.000 2.200 139 Y HA -0.206 4.343 4.550 -0.001 0.000 0.290 139 Y C 2.193 177.999 175.900 -0.155 0.000 1.137 139 Y CA 2.695 60.609 58.100 -0.310 0.000 1.163 139 Y CB -1.032 37.359 38.460 -0.114 0.000 0.988 139 Y HN 0.033 nan 8.280 nan 0.000 0.518 140 N N -0.509 118.255 118.700 0.107 0.000 2.166 140 N HA -0.190 4.550 4.740 -0.001 0.000 0.186 140 N C 1.629 177.100 175.510 -0.065 0.000 1.019 140 N CA 1.489 54.549 53.050 0.018 0.000 0.856 140 N CB -0.105 38.453 38.487 0.119 0.000 0.993 140 N HN 0.327 nan 8.380 nan 0.000 0.426 141 Q N -0.618 119.170 119.800 -0.020 0.000 2.250 141 Q HA 0.090 4.429 4.340 -0.001 0.000 0.200 141 Q C 0.302 176.255 176.000 -0.079 0.000 0.941 141 Q CA 0.954 56.741 55.803 -0.025 0.000 0.872 141 Q CB 0.303 29.067 28.738 0.044 0.000 0.965 141 Q HN 0.439 nan 8.270 nan 0.000 0.480 142 T N -2.195 112.270 114.554 -0.148 0.000 3.542 142 T HA 0.273 4.622 4.350 -0.001 0.000 0.276 142 T C -2.323 172.172 174.700 -0.340 0.000 1.412 142 T CA -1.402 60.592 62.100 -0.176 0.000 1.664 142 T CB 1.332 70.148 68.868 -0.086 0.000 0.863 142 T HN -0.099 nan 8.240 nan 0.000 0.661 143 P HA -0.113 nan 4.420 nan 0.000 0.215 143 P C 1.231 178.287 177.300 -0.407 0.000 1.153 143 P CA 1.151 63.860 63.100 -0.651 0.000 0.853 143 P CB 0.176 31.475 31.700 -0.669 0.000 0.788 144 N N -0.182 118.365 118.700 -0.255 0.000 2.188 144 N HA -0.129 4.610 4.740 -0.001 0.000 0.184 144 N C 2.040 177.455 175.510 -0.158 0.000 1.018 144 N CA 0.796 53.738 53.050 -0.180 0.000 0.858 144 N CB -0.583 37.827 38.487 -0.128 0.000 0.989 144 N HN 0.200 nan 8.380 nan 0.000 0.426 145 R N 1.178 121.596 120.500 -0.137 0.000 2.066 145 R HA 0.042 4.381 4.340 -0.001 0.000 0.232 145 R C 2.067 178.315 176.300 -0.087 0.000 1.131 145 R CA 1.177 57.238 56.100 -0.065 0.000 0.955 145 R CB -0.228 30.084 30.300 0.019 0.000 0.851 145 R HN 0.157 nan 8.270 nan 0.000 0.432 146 A N 1.578 124.224 122.820 -0.291 0.000 1.940 146 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 146 A C 2.017 179.488 177.584 -0.188 0.000 1.176 146 A CA 1.588 53.289 52.037 -0.561 0.000 0.631 146 A CB -0.332 17.882 19.000 -1.310 0.000 0.814 146 A HN 0.340 nan 8.150 nan 0.000 0.446 147 K N -0.659 119.672 120.400 -0.115 0.000 2.057 147 K HA -0.141 4.178 4.320 -0.001 0.000 0.207 147 K C 2.284 178.887 176.600 0.006 0.000 1.049 147 K CA 1.422 57.717 56.287 0.012 0.000 0.931 147 K CB -0.215 32.278 32.500 -0.012 0.000 0.714 147 K HN 0.416 nan 8.250 nan 0.000 0.440 148 R N 0.527 120.987 120.500 -0.067 0.000 2.081 148 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 148 R C 2.325 178.666 176.300 0.068 0.000 1.131 148 R CA 1.217 57.239 56.100 -0.131 0.000 0.960 148 R CB -0.394 29.659 30.300 -0.413 0.000 0.856 148 R HN 0.024 nan 8.270 nan 0.000 0.436 149 V N 1.219 121.236 119.914 0.173 0.000 2.427 149 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 149 V C 2.229 178.452 176.094 0.216 0.000 1.051 149 V CA 1.510 63.947 62.300 0.229 0.000 1.048 149 V CB -0.313 31.764 31.823 0.424 0.000 0.666 149 V HN 0.270 nan 8.190 nan 0.000 0.456 150 I N -0.006 120.771 120.570 0.345 0.000 2.315 150 I HA -0.220 3.949 4.170 -0.001 0.000 0.248 150 I C 2.466 178.736 176.117 0.256 0.000 1.117 150 I CA 1.702 63.255 61.300 0.421 0.000 1.404 150 I CB -0.459 37.730 38.000 0.315 0.000 1.071 150 I HN 0.301 nan 8.210 nan 0.000 0.419 151 T N -0.158 114.478 114.554 0.137 0.000 2.867 151 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 151 T C 1.860 176.571 174.700 0.018 0.000 1.057 151 T CA 1.704 63.847 62.100 0.071 0.000 1.136 151 T CB -0.224 68.662 68.868 0.030 0.000 0.874 151 T HN 0.370 nan 8.240 nan 0.000 0.466 152 T N 1.488 116.040 114.554 -0.004 0.000 2.708 152 T HA -0.001 4.348 4.350 -0.001 0.000 0.266 152 T C 1.561 176.133 174.700 -0.213 0.000 1.037 152 T CA 1.054 63.056 62.100 -0.164 0.000 1.146 152 T CB -0.520 68.237 68.868 -0.184 0.000 0.865 152 T HN 0.390 nan 8.240 nan 0.000 0.435 153 F N 0.926 120.831 119.950 -0.076 0.000 2.234 153 F HA 0.035 4.562 4.527 -0.001 0.000 0.299 153 F C 2.757 178.433 175.800 -0.207 0.000 1.087 153 F CA 0.659 58.587 58.000 -0.119 0.000 1.340 153 F CB -0.081 38.959 39.000 0.067 0.000 1.031 153 F HN -0.045 nan 8.300 nan 0.000 0.500 154 R N 0.074 120.641 120.500 0.112 0.000 2.092 154 R HA -0.135 4.204 4.340 -0.001 0.000 0.231 154 R C 2.095 178.300 176.300 -0.159 0.000 1.119 154 R CA 1.951 58.081 56.100 0.050 0.000 0.970 154 R CB -0.321 30.034 30.300 0.091 0.000 0.864 154 R HN 0.348 nan 8.270 nan 0.000 0.440 155 T N -4.905 109.530 114.554 -0.199 0.000 3.015 155 T HA 0.196 4.545 4.350 -0.001 0.000 0.250 155 T C 1.292 175.785 174.700 -0.345 0.000 1.057 155 T CA 0.520 62.480 62.100 -0.233 0.000 1.066 155 T CB 0.792 69.581 68.868 -0.132 0.000 0.959 155 T HN 0.342 nan 8.240 nan 0.000 0.488 156 G N 1.815 110.357 108.800 -0.430 0.000 2.153 156 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.252 156 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.252 156 G C 0.263 174.931 174.900 -0.386 0.000 0.994 156 G CA 0.892 45.725 45.100 -0.445 0.000 0.698 156 G HN 1.261 nan 8.290 nan 0.000 0.521 157 T N -4.685 109.659 114.554 -0.350 0.000 2.888 157 T HA 0.588 4.937 4.350 -0.001 0.000 0.288 157 T C 0.268 174.757 174.700 -0.351 0.000 1.063 157 T CA -0.461 61.460 62.100 -0.299 0.000 1.010 157 T CB 1.325 70.131 68.868 -0.103 0.000 1.214 157 T HN 0.308 nan 8.240 nan 0.000 0.533 158 W N 0.369 121.671 121.300 0.002 0.000 3.325 158 W HA 0.270 4.930 4.660 -0.001 0.000 0.370 158 W C 0.793 177.370 176.519 0.097 0.000 1.169 158 W CA -0.542 56.837 57.345 0.057 0.000 1.874 158 W CB 0.063 29.539 29.460 0.027 0.000 1.076 158 W HN 0.714 nan 8.180 nan 0.000 0.684 159 D N 0.736 121.254 120.400 0.197 0.000 2.182 159 D HA -0.205 4.435 4.640 -0.001 0.000 0.201 159 D C 2.197 178.572 176.300 0.124 0.000 0.986 159 D CA 1.600 55.686 54.000 0.144 0.000 0.847 159 D CB -0.536 40.303 40.800 0.065 0.000 0.942 159 D HN 0.216 nan 8.370 nan 0.000 0.467 160 A N -0.340 122.549 122.820 0.115 0.000 2.067 160 A HA -0.142 4.177 4.320 -0.001 0.000 0.219 160 A C 1.355 178.836 177.584 -0.171 0.000 1.158 160 A CA 0.785 52.789 52.037 -0.054 0.000 0.661 160 A CB -0.592 18.326 19.000 -0.136 0.000 0.801 160 A HN 0.269 nan 8.150 nan 0.000 0.452 161 Y N -0.022 120.355 120.300 0.128 0.000 2.457 161 Y HA 0.164 4.713 4.550 -0.001 0.000 0.263 161 Y C 0.822 176.767 175.900 0.074 0.000 1.164 161 Y CA 0.335 58.504 58.100 0.116 0.000 1.274 161 Y CB 0.015 38.584 38.460 0.181 0.000 1.097 161 Y HN 0.515 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.507 120.400 0.178 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.352 56.287 0.109 0.000 0.838 162 K CB 0.000 32.532 32.500 0.054 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543