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 1l63_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 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 0.000 175.727 176.300 -0.955 0.000 1.140 1 M CA 0.000 54.755 55.300 -0.909 0.000 0.988 1 M CB 0.000 31.688 32.600 -1.521 0.000 1.302 2 N N 2.030 120.284 118.700 -0.743 0.000 2.853 2 N HA 0.515 5.254 4.740 -0.001 0.000 0.258 2 N C -0.056 175.289 175.510 -0.276 0.000 1.444 2 N CA -0.756 52.076 53.050 -0.363 0.000 0.837 2 N CB 0.381 38.818 38.487 -0.083 0.000 1.489 2 N HN 0.611 nan 8.380 nan 0.000 0.529 3 I N -0.265 120.262 120.570 -0.071 0.000 2.194 3 I HA -0.066 4.103 4.170 -0.001 0.000 0.246 3 I C 1.186 177.160 176.117 -0.238 0.000 1.093 3 I CA 1.465 62.675 61.300 -0.150 0.000 1.355 3 I CB -0.528 37.352 38.000 -0.200 0.000 1.046 3 I HN 0.615 nan 8.210 nan 0.000 0.413 4 F N 0.956 120.819 119.950 -0.145 0.000 2.102 4 F HA -0.192 4.334 4.527 -0.001 0.000 0.298 4 F C 2.518 178.348 175.800 0.050 0.000 1.105 4 F CA 1.972 59.921 58.000 -0.084 0.000 1.239 4 F CB -0.707 38.213 39.000 -0.134 0.000 0.991 4 F HN 0.120 nan 8.300 nan 0.000 0.474 5 E N -0.279 119.980 120.200 0.099 0.000 2.150 5 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 5 E C 2.179 178.719 176.600 -0.101 0.000 0.985 5 E CA 1.036 57.428 56.400 -0.013 0.000 0.814 5 E CB -0.243 29.377 29.700 -0.134 0.000 0.752 5 E HN 0.435 nan 8.360 nan 0.000 0.466 6 M N 0.682 120.146 119.600 -0.228 0.000 2.067 6 M HA -0.167 4.313 4.480 -0.001 0.000 0.260 6 M C 2.079 178.288 176.300 -0.153 0.000 1.069 6 M CA 1.511 56.591 55.300 -0.367 0.000 1.117 6 M CB 0.025 32.371 32.600 -0.423 0.000 1.334 6 M HN 0.133 nan 8.290 nan 0.000 0.407 7 L N -0.218 120.949 121.223 -0.094 0.000 2.141 7 L HA -0.184 4.155 4.340 -0.001 0.000 0.209 7 L C 2.595 179.425 176.870 -0.067 0.000 1.094 7 L CA 1.034 55.821 54.840 -0.089 0.000 0.763 7 L CB -0.555 41.377 42.059 -0.213 0.000 0.908 7 L HN 0.351 nan 8.230 nan 0.000 0.437 8 R N 0.752 121.251 120.500 -0.002 0.000 2.115 8 R HA -0.115 4.224 4.340 -0.001 0.000 0.230 8 R C 2.009 178.287 176.300 -0.036 0.000 1.111 8 R CA 1.450 57.496 56.100 -0.090 0.000 0.976 8 R CB -0.359 29.936 30.300 -0.009 0.000 0.870 8 R HN 0.273 nan 8.270 nan 0.000 0.445 9 I N 0.404 120.988 120.570 0.024 0.000 2.286 9 I HA -0.203 3.967 4.170 -0.001 0.000 0.245 9 I C 1.346 177.519 176.117 0.094 0.000 1.104 9 I CA 1.334 62.680 61.300 0.077 0.000 1.397 9 I CB -0.238 37.868 38.000 0.178 0.000 1.072 9 I HN 0.192 nan 8.210 nan 0.000 0.417 10 D N 0.403 120.880 120.400 0.127 0.000 2.183 10 D HA -0.126 4.513 4.640 -0.001 0.000 0.203 10 D C 2.047 178.400 176.300 0.088 0.000 0.969 10 D CA 1.074 55.154 54.000 0.133 0.000 0.842 10 D CB 0.026 40.939 40.800 0.189 0.000 0.957 10 D HN 0.321 nan 8.370 nan 0.000 0.484 11 E N -0.226 120.002 120.200 0.045 0.000 2.340 11 E HA 0.229 4.578 4.350 -0.001 0.000 0.198 11 E C 1.352 177.959 176.600 0.012 0.000 0.961 11 E CA 0.502 56.941 56.400 0.065 0.000 0.905 11 E CB 0.853 30.589 29.700 0.060 0.000 0.884 11 E HN 0.179 nan 8.360 nan 0.000 0.491 12 G N 1.591 110.365 108.800 -0.044 0.000 2.741 12 G HA2 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G HA3 -0.218 3.741 3.960 -0.001 0.000 0.222 12 G C -0.941 173.899 174.900 -0.101 0.000 1.364 12 G CA -0.108 44.947 45.100 -0.076 0.000 0.866 12 G HN 0.186 nan 8.290 nan 0.000 0.555 13 L N -0.246 120.914 121.223 -0.105 0.000 2.470 13 L HA 0.879 5.218 4.340 -0.001 0.000 0.268 13 L C -0.198 176.620 176.870 -0.086 0.000 0.964 13 L CA -0.649 54.142 54.840 -0.081 0.000 0.839 13 L CB 1.819 43.837 42.059 -0.068 0.000 1.276 13 L HN 0.828 nan 8.230 nan 0.000 0.403 14 R N 5.415 125.888 120.500 -0.046 0.000 2.574 14 R HA 0.490 4.829 4.340 -0.001 0.000 0.288 14 R C -0.125 176.221 176.300 0.076 0.000 1.004 14 R CA -0.703 55.370 56.100 -0.044 0.000 0.895 14 R CB 1.915 32.073 30.300 -0.237 0.000 1.191 14 R HN 0.725 nan 8.270 nan 0.000 0.444 15 L N 1.353 122.608 121.223 0.054 0.000 2.592 15 L HA 0.196 4.536 4.340 -0.001 0.000 0.227 15 L C 0.396 177.317 176.870 0.085 0.000 1.127 15 L CA 0.364 55.244 54.840 0.066 0.000 0.884 15 L CB -0.116 41.964 42.059 0.036 0.000 1.065 15 L HN 0.331 nan 8.230 nan 0.000 0.457 16 K N 0.722 121.192 120.400 0.116 0.000 2.316 16 K HA 0.445 4.764 4.320 -0.001 0.000 0.251 16 K C -0.325 176.399 176.600 0.207 0.000 0.934 16 K CA -0.577 55.782 56.287 0.121 0.000 0.802 16 K CB 1.535 34.088 32.500 0.088 0.000 1.171 16 K HN -0.125 nan 8.250 nan 0.000 0.426 17 I N 5.251 125.912 120.570 0.152 0.000 2.845 17 I HA -0.049 4.121 4.170 -0.001 0.000 0.296 17 I C -0.131 176.147 176.117 0.268 0.000 1.216 17 I CA 0.681 62.075 61.300 0.156 0.000 1.438 17 I CB -0.140 37.888 38.000 0.046 0.000 1.342 17 I HN 0.668 nan 8.210 nan 0.000 0.577 18 Y N 4.243 124.644 120.300 0.169 0.000 2.677 18 Y HA 0.649 5.198 4.550 -0.001 0.000 0.334 18 Y C -1.140 174.865 175.900 0.175 0.000 1.154 18 Y CA -1.526 56.666 58.100 0.153 0.000 1.070 18 Y CB 0.985 39.499 38.460 0.090 0.000 1.294 18 Y HN 0.239 nan 8.280 nan 0.000 0.475 19 K N 2.063 122.567 120.400 0.173 0.000 2.159 19 K HA 0.210 4.529 4.320 -0.001 0.000 0.266 19 K C -0.969 175.674 176.600 0.070 0.000 0.975 19 K CA -0.848 55.418 56.287 -0.035 0.000 0.865 19 K CB 1.294 33.736 32.500 -0.095 0.000 1.087 19 K HN 0.838 nan 8.250 nan 0.000 0.446 20 D N 0.576 120.944 120.400 -0.054 0.000 2.398 20 D HA -0.078 4.562 4.640 -0.001 0.000 0.264 20 D C 1.188 177.504 176.300 0.026 0.000 1.263 20 D CA -0.123 53.923 54.000 0.077 0.000 1.037 20 D CB 0.010 40.848 40.800 0.063 0.000 1.101 20 D HN 0.563 nan 8.370 nan 0.000 0.551 21 T N -2.986 111.596 114.554 0.046 0.000 2.881 21 T HA -0.135 4.214 4.350 -0.001 0.000 0.270 21 T C 1.067 175.718 174.700 -0.081 0.000 1.068 21 T CA 0.938 63.039 62.100 0.001 0.000 1.131 21 T CB -0.248 68.639 68.868 0.032 0.000 0.871 21 T HN 0.402 nan 8.240 nan 0.000 0.479 22 E N 0.829 120.930 120.200 -0.166 0.000 2.479 22 E HA 0.252 4.601 4.350 -0.001 0.000 0.193 22 E C 1.590 177.833 176.600 -0.596 0.000 1.049 22 E CA 0.552 56.737 56.400 -0.357 0.000 0.870 22 E CB 0.198 29.637 29.700 -0.436 0.000 0.944 22 E HN 0.751 nan 8.360 nan 0.000 0.492 23 G N 1.101 109.638 108.800 -0.437 0.000 2.141 23 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.231 23 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.231 23 G C -0.082 174.536 174.900 -0.470 0.000 0.984 23 G CA -0.042 44.812 45.100 -0.410 0.000 0.660 23 G HN 0.275 nan 8.290 nan 0.000 0.525 24 Y N -0.672 119.506 120.300 -0.205 0.000 2.335 24 Y HA 0.571 5.120 4.550 -0.001 0.000 0.323 24 Y C 0.972 176.694 175.900 -0.297 0.000 1.224 24 Y CA -1.331 56.612 58.100 -0.262 0.000 1.241 24 Y CB 0.774 39.151 38.460 -0.140 0.000 1.235 24 Y HN 0.148 nan 8.280 nan 0.000 0.492 25 Y N 1.713 122.059 120.300 0.077 0.000 2.605 25 Y HA 0.130 4.679 4.550 -0.001 0.000 0.336 25 Y C 0.398 176.213 175.900 -0.141 0.000 1.111 25 Y CA 0.223 58.290 58.100 -0.056 0.000 1.422 25 Y CB 0.294 38.744 38.460 -0.018 0.000 1.193 25 Y HN 0.538 nan 8.280 nan 0.000 0.526 26 T N 4.846 119.296 114.554 -0.174 0.000 2.865 26 T HA 0.694 5.043 4.350 -0.001 0.000 0.294 26 T C -1.182 173.319 174.700 -0.332 0.000 1.119 26 T CA -0.760 61.131 62.100 -0.348 0.000 1.007 26 T CB 2.174 70.644 68.868 -0.662 0.000 1.225 26 T HN 0.522 nan 8.240 nan 0.000 0.515 27 I N -0.518 120.034 120.570 -0.031 0.000 3.004 27 I HA 0.545 4.715 4.170 -0.001 0.000 0.305 27 I C 0.561 176.867 176.117 0.315 0.000 1.312 27 I CA 0.237 61.664 61.300 0.213 0.000 0.992 27 I CB 1.608 39.702 38.000 0.157 0.000 1.282 27 I HN 0.907 nan 8.210 nan 0.000 0.449 28 G N 4.854 113.829 108.800 0.292 0.000 2.561 28 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.289 28 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.289 28 G C -0.055 174.942 174.900 0.163 0.000 1.169 28 G CA 0.381 45.591 45.100 0.184 0.000 0.980 28 G HN 0.711 nan 8.290 nan 0.000 0.550 29 I N 2.809 123.430 120.570 0.085 0.000 2.261 29 I HA 0.472 4.642 4.170 -0.001 0.000 0.285 29 I C 1.453 177.694 176.117 0.206 0.000 1.113 29 I CA 0.924 62.185 61.300 -0.065 0.000 1.377 29 I CB 0.138 37.737 38.000 -0.667 0.000 1.530 29 I HN 1.774 nan 8.210 nan 0.000 0.607 30 G N 2.351 111.342 108.800 0.319 0.000 2.179 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.257 30 G C 0.214 175.271 174.900 0.262 0.000 1.010 30 G CA -0.013 45.316 45.100 0.381 0.000 0.736 30 G HN 0.713 nan 8.290 nan 0.000 0.513 31 H N -0.232 118.933 119.070 0.158 0.000 3.004 31 H HA 0.504 5.059 4.556 -0.001 0.000 0.267 31 H C 0.770 176.095 175.328 -0.006 0.000 1.165 31 H CA -0.691 55.392 56.048 0.060 0.000 1.450 31 H CB 0.274 30.092 29.762 0.094 0.000 1.488 31 H HN 0.403 nan 8.280 nan 0.000 0.478 32 L N 5.490 126.445 121.223 -0.446 0.000 2.499 32 L HA 0.042 4.381 4.340 -0.001 0.000 0.273 32 L C -0.126 176.549 176.870 -0.325 0.000 1.195 32 L CA 0.494 55.151 54.840 -0.304 0.000 0.882 32 L CB 0.300 42.212 42.059 -0.245 0.000 1.133 32 L HN 0.849 nan 8.230 nan 0.000 0.483 33 L N 3.090 124.247 121.223 -0.109 0.000 2.200 33 L HA 0.261 4.600 4.340 -0.001 0.000 0.200 33 L C 0.850 177.699 176.870 -0.036 0.000 1.072 33 L CA 0.746 55.574 54.840 -0.020 0.000 0.787 33 L CB -0.051 42.047 42.059 0.064 0.000 0.957 33 L HN 0.800 nan 8.230 nan 0.000 0.459 34 T N -1.891 112.648 114.554 -0.024 0.000 2.830 34 T HA 0.221 4.570 4.350 -0.001 0.000 0.322 34 T C -0.425 174.201 174.700 -0.124 0.000 1.501 34 T CA -0.638 61.430 62.100 -0.052 0.000 1.036 34 T CB 1.583 70.469 68.868 0.031 0.000 1.379 34 T HN -0.016 nan 8.240 nan 0.000 0.493 35 K N 1.044 121.293 120.400 -0.253 0.000 2.374 35 K HA 0.197 4.516 4.320 -0.001 0.000 0.196 35 K C 0.935 177.489 176.600 -0.077 0.000 1.023 35 K CA -0.070 55.933 56.287 -0.475 0.000 1.103 35 K CB 0.398 32.472 32.500 -0.710 0.000 0.848 35 K HN 0.520 nan 8.250 nan 0.000 0.528 36 S N 1.688 117.397 115.700 0.016 0.000 2.576 36 S HA 0.122 4.591 4.470 -0.001 0.000 0.276 36 S C -1.811 172.905 174.600 0.194 0.000 1.339 36 S CA -1.252 57.002 58.200 0.090 0.000 1.039 36 S CB 0.839 64.080 63.200 0.068 0.000 0.902 36 S HN -0.110 nan 8.310 nan 0.000 0.516 37 P HA 0.087 nan 4.420 nan 0.000 0.233 37 P C 0.190 177.685 177.300 0.326 0.000 1.167 37 P CA 0.346 63.562 63.100 0.192 0.000 0.770 37 P CB -0.027 31.737 31.700 0.107 0.000 0.837 38 S N 0.305 116.148 115.700 0.239 0.000 2.465 38 S HA 0.161 4.631 4.470 -0.001 0.000 0.279 38 S C 1.064 175.673 174.600 0.016 0.000 1.201 38 S CA -0.675 57.610 58.200 0.141 0.000 1.053 38 S CB -0.001 63.235 63.200 0.061 0.000 0.953 38 S HN -0.117 nan 8.310 nan 0.000 0.488 39 L N 5.990 127.137 121.223 -0.126 0.000 2.265 39 L HA 0.009 4.348 4.340 -0.001 0.000 0.215 39 L C 1.741 178.437 176.870 -0.289 0.000 1.117 39 L CA 1.749 56.291 54.840 -0.496 0.000 0.782 39 L CB -0.494 41.371 42.059 -0.324 0.000 0.914 39 L HN 0.661 nan 8.230 nan 0.000 0.441 40 N N -0.152 118.467 118.700 -0.134 0.000 2.290 40 N HA -0.005 4.734 4.740 -0.001 0.000 0.179 40 N C 1.819 177.285 175.510 -0.073 0.000 1.016 40 N CA 1.207 54.205 53.050 -0.088 0.000 0.871 40 N CB -0.168 38.293 38.487 -0.044 0.000 0.987 40 N HN 0.483 nan 8.380 nan 0.000 0.431 41 A N 1.154 123.943 122.820 -0.052 0.000 1.972 41 A HA 0.059 4.378 4.320 -0.001 0.000 0.219 41 A C 2.340 179.897 177.584 -0.046 0.000 1.169 41 A CA 1.641 53.662 52.037 -0.027 0.000 0.635 41 A CB -0.512 18.492 19.000 0.007 0.000 0.810 41 A HN 0.297 nan 8.150 nan 0.000 0.446 42 A N -0.077 122.675 122.820 -0.114 0.000 1.898 42 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 42 A C 2.107 179.626 177.584 -0.108 0.000 1.181 42 A CA 1.772 53.725 52.037 -0.140 0.000 0.620 42 A CB -0.383 18.372 19.000 -0.407 0.000 0.819 42 A HN 0.516 nan 8.150 nan 0.000 0.442 43 K N -0.487 119.837 120.400 -0.127 0.000 2.097 43 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 43 K C 2.448 179.023 176.600 -0.041 0.000 1.050 43 K CA 1.239 57.480 56.287 -0.078 0.000 0.938 43 K CB -0.180 32.274 32.500 -0.077 0.000 0.718 43 K HN 0.441 nan 8.250 nan 0.000 0.442 44 S N 0.917 116.594 115.700 -0.039 0.000 2.348 44 S HA -0.162 4.307 4.470 -0.001 0.000 0.221 44 S C 1.821 176.415 174.600 -0.009 0.000 1.033 44 S CA 1.230 59.418 58.200 -0.021 0.000 1.010 44 S CB -0.089 63.099 63.200 -0.019 0.000 0.891 44 S HN 0.197 nan 8.310 nan 0.000 0.442 45 E N 0.849 121.046 120.200 -0.005 0.000 2.058 45 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 45 E C 2.121 178.737 176.600 0.026 0.000 0.997 45 E CA 1.006 57.415 56.400 0.014 0.000 0.801 45 E CB -0.721 28.991 29.700 0.021 0.000 0.746 45 E HN 0.470 nan 8.360 nan 0.000 0.450 46 L N 1.985 123.219 121.223 0.019 0.000 2.012 46 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 46 L C 1.625 178.499 176.870 0.007 0.000 1.073 46 L CA 2.015 56.868 54.840 0.022 0.000 0.748 46 L CB -0.560 41.506 42.059 0.012 0.000 0.891 46 L HN -0.062 nan 8.230 nan 0.000 0.431 47 D N -0.518 119.881 120.400 -0.001 0.000 2.144 47 D HA -0.219 4.420 4.640 -0.001 0.000 0.199 47 D C 2.147 178.447 176.300 -0.001 0.000 0.984 47 D CA 1.328 55.327 54.000 -0.003 0.000 0.834 47 D CB -0.064 40.733 40.800 -0.006 0.000 0.955 47 D HN 0.425 nan 8.370 nan 0.000 0.465 48 K N 0.661 121.063 120.400 0.003 0.000 2.057 48 K HA -0.083 4.236 4.320 -0.001 0.000 0.207 48 K C 1.975 178.578 176.600 0.006 0.000 1.049 48 K CA 1.306 57.597 56.287 0.005 0.000 0.931 48 K CB -0.025 32.480 32.500 0.009 0.000 0.714 48 K HN 0.017 nan 8.250 nan 0.000 0.440 49 A N 0.928 123.753 122.820 0.010 0.000 1.930 49 A HA -0.089 4.231 4.320 -0.001 0.000 0.217 49 A C 1.929 179.498 177.584 -0.025 0.000 1.175 49 A CA 1.190 53.224 52.037 -0.005 0.000 0.627 49 A CB -0.299 18.696 19.000 -0.009 0.000 0.815 49 A HN 0.311 nan 8.150 nan 0.000 0.443 50 I N -1.662 118.897 120.570 -0.019 0.000 3.035 50 I HA 0.124 4.293 4.170 -0.001 0.000 0.271 50 I C 1.765 177.877 176.117 -0.008 0.000 1.190 50 I CA 1.331 62.620 61.300 -0.017 0.000 1.472 50 I CB -1.333 36.659 38.000 -0.013 0.000 1.116 50 I HN 0.516 nan 8.210 nan 0.000 0.443 51 G N 2.846 111.643 108.800 -0.005 0.000 2.149 51 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.235 51 G C 0.342 175.241 174.900 -0.002 0.000 1.018 51 G CA 0.455 45.553 45.100 -0.003 0.000 0.728 51 G HN 0.614 nan 8.290 nan 0.000 0.508 52 R N -2.044 118.454 120.500 -0.003 0.000 2.733 52 R HA 0.518 4.857 4.340 -0.001 0.000 0.272 52 R C -1.055 175.244 176.300 -0.003 0.000 1.029 52 R CA -0.916 55.183 56.100 -0.002 0.000 0.888 52 R CB 0.199 30.498 30.300 -0.001 0.000 1.251 52 R HN 0.017 nan 8.270 nan 0.000 0.464 53 N N 0.525 119.223 118.700 -0.003 0.000 2.399 53 N HA 0.051 4.790 4.740 -0.001 0.000 0.259 53 N C 0.488 175.996 175.510 -0.003 0.000 1.160 53 N CA 0.319 53.367 53.050 -0.004 0.000 0.946 53 N CB 1.266 39.751 38.487 -0.004 0.000 1.156 53 N HN 0.676 nan 8.380 nan 0.000 0.489 54 T N -0.136 114.416 114.554 -0.004 0.000 3.037 54 T HA 0.073 4.422 4.350 -0.001 0.000 0.251 54 T C 0.812 175.511 174.700 -0.001 0.000 1.079 54 T CA -0.197 61.902 62.100 -0.001 0.000 1.067 54 T CB -0.053 68.816 68.868 0.002 0.000 0.948 54 T HN 0.471 nan 8.240 nan 0.000 0.496 55 N N 1.271 119.967 118.700 -0.006 0.000 2.721 55 N HA -0.171 4.568 4.740 -0.001 0.000 0.249 55 N C 0.987 176.493 175.510 -0.006 0.000 1.072 55 N CA 1.335 54.380 53.050 -0.008 0.000 0.710 55 N CB -1.640 36.845 38.487 -0.005 0.000 0.993 55 N HN 1.099 nan 8.380 nan 0.000 0.547 56 G N -2.877 105.918 108.800 -0.009 0.000 2.155 56 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.257 56 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.257 56 G C -0.055 174.857 174.900 0.021 0.000 0.983 56 G CA 0.545 45.643 45.100 -0.003 0.000 0.676 56 G HN 0.784 nan 8.290 nan 0.000 0.528 57 V N 1.495 121.421 119.914 0.019 0.000 2.709 57 V HA 0.775 4.894 4.120 -0.001 0.000 0.308 57 V C 0.421 176.530 176.094 0.025 0.000 1.062 57 V CA -0.410 61.907 62.300 0.029 0.000 0.901 57 V CB 1.937 33.774 31.823 0.023 0.000 1.003 57 V HN 0.702 nan 8.190 nan 0.000 0.425 58 I N 1.060 121.649 120.570 0.033 0.000 3.108 58 I HA 0.885 5.055 4.170 -0.001 0.000 0.312 58 I C 0.256 176.389 176.117 0.026 0.000 1.095 58 I CA -0.611 60.705 61.300 0.026 0.000 1.000 58 I CB 2.509 40.526 38.000 0.028 0.000 1.229 58 I HN 0.653 nan 8.210 nan 0.000 0.454 59 T N -0.984 113.582 114.554 0.020 0.000 2.881 59 T HA 0.295 4.645 4.350 -0.001 0.000 0.278 59 T C 0.790 175.504 174.700 0.022 0.000 0.982 59 T CA -0.493 61.617 62.100 0.018 0.000 0.989 59 T CB 1.716 70.592 68.868 0.013 0.000 1.058 59 T HN 0.898 nan 8.240 nan 0.000 0.529 60 K N 0.160 120.572 120.400 0.019 0.000 2.063 60 K HA -0.190 4.130 4.320 -0.001 0.000 0.208 60 K C 1.483 178.102 176.600 0.032 0.000 1.048 60 K CA 1.957 58.257 56.287 0.022 0.000 0.928 60 K CB -0.363 32.146 32.500 0.015 0.000 0.713 60 K HN 0.619 nan 8.250 nan 0.000 0.442 61 D N 0.696 121.111 120.400 0.025 0.000 2.104 61 D HA -0.158 4.481 4.640 -0.001 0.000 0.194 61 D C 1.744 178.064 176.300 0.034 0.000 0.994 61 D CA 1.291 55.307 54.000 0.026 0.000 0.830 61 D CB -0.086 40.723 40.800 0.015 0.000 0.959 61 D HN 0.363 nan 8.370 nan 0.000 0.452 62 E N 0.281 120.497 120.200 0.027 0.000 2.077 62 E HA -0.134 4.215 4.350 -0.001 0.000 0.193 62 E C 2.098 178.719 176.600 0.035 0.000 0.989 62 E CA 1.001 57.414 56.400 0.022 0.000 0.800 62 E CB -0.067 29.641 29.700 0.013 0.000 0.746 62 E HN 0.209 nan 8.360 nan 0.000 0.452 63 A N 1.343 124.192 122.820 0.049 0.000 1.883 63 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 63 A C 1.925 179.589 177.584 0.133 0.000 1.186 63 A CA 1.664 53.744 52.037 0.073 0.000 0.624 63 A CB -0.450 18.586 19.000 0.059 0.000 0.822 63 A HN 0.169 nan 8.150 nan 0.000 0.444 64 E N -0.790 119.490 120.200 0.135 0.000 2.204 64 E HA -0.163 4.186 4.350 -0.001 0.000 0.194 64 E C 2.044 178.767 176.600 0.205 0.000 0.989 64 E CA 1.218 57.749 56.400 0.218 0.000 0.824 64 E CB -0.056 29.730 29.700 0.145 0.000 0.756 64 E HN 0.684 nan 8.360 nan 0.000 0.477 65 K N 0.976 121.446 120.400 0.118 0.000 2.057 65 K HA -0.106 4.213 4.320 -0.001 0.000 0.206 65 K C 2.014 178.679 176.600 0.107 0.000 1.050 65 K CA 0.755 57.095 56.287 0.087 0.000 0.935 65 K CB 0.015 32.540 32.500 0.042 0.000 0.715 65 K HN 0.057 nan 8.250 nan 0.000 0.439 66 L N 0.266 121.541 121.223 0.087 0.000 2.042 66 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 66 L C 2.387 179.410 176.870 0.255 0.000 1.076 66 L CA 1.492 56.356 54.840 0.040 0.000 0.749 66 L CB -0.470 41.499 42.059 -0.149 0.000 0.893 66 L HN 0.277 nan 8.230 nan 0.000 0.432 67 F N 0.894 120.942 119.950 0.163 0.000 2.102 67 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 67 F C 2.501 178.489 175.800 0.314 0.000 1.105 67 F CA 1.196 59.362 58.000 0.277 0.000 1.239 67 F CB -0.013 39.136 39.000 0.249 0.000 0.991 67 F HN 0.175 nan 8.300 nan 0.000 0.474 68 N N 0.686 119.535 118.700 0.250 0.000 2.104 68 N HA -0.229 4.510 4.740 -0.001 0.000 0.190 68 N C 1.660 177.255 175.510 0.141 0.000 1.024 68 N CA 1.732 54.886 53.050 0.173 0.000 0.853 68 N CB -0.614 37.930 38.487 0.096 0.000 1.008 68 N HN 0.530 nan 8.380 nan 0.000 0.424 69 Q N 0.240 120.123 119.800 0.138 0.000 2.084 69 Q HA -0.099 4.240 4.340 -0.001 0.000 0.202 69 Q C 1.072 177.147 176.000 0.126 0.000 0.978 69 Q CA 1.068 56.935 55.803 0.108 0.000 0.844 69 Q CB -0.008 28.782 28.738 0.088 0.000 0.898 69 Q HN 0.341 nan 8.270 nan 0.000 0.426 70 D N -0.037 120.486 120.400 0.206 0.000 2.144 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 70 D C 1.965 178.400 176.300 0.225 0.000 0.978 70 D CA 0.805 54.941 54.000 0.227 0.000 0.833 70 D CB -0.047 40.964 40.800 0.352 0.000 0.961 70 D HN 0.043 nan 8.370 nan 0.000 0.470 71 V N 0.968 120.972 119.914 0.150 0.000 2.358 71 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 71 V C 2.116 178.194 176.094 -0.027 0.000 1.047 71 V CA 1.727 64.001 62.300 -0.045 0.000 1.035 71 V CB -0.447 31.024 31.823 -0.585 0.000 0.658 71 V HN 0.080 nan 8.190 nan 0.000 0.452 72 D N 0.405 120.812 120.400 0.011 0.000 2.104 72 D HA -0.186 4.453 4.640 -0.001 0.000 0.194 72 D C 2.132 178.436 176.300 0.006 0.000 0.994 72 D CA 1.736 55.746 54.000 0.018 0.000 0.830 72 D CB -0.182 40.645 40.800 0.044 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.433 123.266 122.820 0.022 0.000 1.902 73 A HA 0.003 4.322 4.320 -0.001 0.000 0.217 73 A C 2.373 179.950 177.584 -0.011 0.000 1.181 73 A CA 2.392 54.432 52.037 0.005 0.000 0.623 73 A CB -1.158 17.850 19.000 0.013 0.000 0.818 73 A HN 0.334 nan 8.150 nan 0.000 0.443 74 A N -0.420 122.408 122.820 0.013 0.000 1.851 74 A HA -0.071 4.248 4.320 -0.001 0.000 0.216 74 A C 2.247 179.804 177.584 -0.044 0.000 1.195 74 A CA 2.054 54.099 52.037 0.013 0.000 0.622 74 A CB -1.215 17.851 19.000 0.110 0.000 0.831 74 A HN 0.469 nan 8.150 nan 0.000 0.444 75 V N -0.053 119.823 119.914 -0.063 0.000 2.282 75 V HA -0.325 3.794 4.120 -0.001 0.000 0.249 75 V C 2.669 178.661 176.094 -0.170 0.000 1.057 75 V CA 2.487 64.700 62.300 -0.145 0.000 1.032 75 V CB -0.873 30.884 31.823 -0.110 0.000 0.645 75 V HN 0.530 nan 8.190 nan 0.000 0.447 76 R N -0.094 120.347 120.500 -0.098 0.000 2.096 76 R HA -0.089 4.250 4.340 -0.001 0.000 0.235 76 R C 2.462 178.714 176.300 -0.081 0.000 1.127 76 R CA 1.316 57.367 56.100 -0.081 0.000 0.968 76 R CB -0.757 29.516 30.300 -0.045 0.000 0.861 76 R HN 0.621 nan 8.270 nan 0.000 0.440 77 G N 1.047 109.804 108.800 -0.072 0.000 2.421 77 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 77 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 77 G C 1.423 176.275 174.900 -0.080 0.000 1.171 77 G CA 0.547 45.609 45.100 -0.062 0.000 0.775 77 G HN 0.162 nan 8.290 nan 0.000 0.543 78 I N 0.545 121.043 120.570 -0.120 0.000 2.163 78 I HA -0.172 3.997 4.170 -0.001 0.000 0.243 78 I C 2.577 178.599 176.117 -0.157 0.000 1.085 78 I CA 0.909 62.119 61.300 -0.150 0.000 1.347 78 I CB -0.167 37.664 38.000 -0.282 0.000 1.044 78 I HN 0.129 nan 8.210 nan 0.000 0.408 79 L N -0.265 120.841 121.223 -0.196 0.000 2.275 79 L HA -0.106 4.233 4.340 -0.001 0.000 0.215 79 L C 2.338 179.166 176.870 -0.071 0.000 1.119 79 L CA 0.933 55.689 54.840 -0.140 0.000 0.790 79 L CB -0.501 41.475 42.059 -0.138 0.000 0.919 79 L HN 0.140 nan 8.230 nan 0.000 0.443 80 R N -0.434 120.029 120.500 -0.062 0.000 2.312 80 R HA 0.087 4.426 4.340 -0.001 0.000 0.205 80 R C 0.547 176.830 176.300 -0.027 0.000 0.904 80 R CA -0.144 55.934 56.100 -0.037 0.000 1.052 80 R CB 0.118 30.398 30.300 -0.034 0.000 1.014 80 R HN 0.245 nan 8.270 nan 0.000 0.503 81 N N 0.505 119.187 118.700 -0.031 0.000 2.434 81 N HA 0.082 4.822 4.740 -0.001 0.000 0.272 81 N C 0.410 175.917 175.510 -0.006 0.000 1.040 81 N CA 0.100 53.139 53.050 -0.018 0.000 0.956 81 N CB 1.787 40.262 38.487 -0.020 0.000 1.108 81 N HN 0.012 nan 8.380 nan 0.000 0.481 82 A N 4.244 127.063 122.820 -0.001 0.000 2.019 82 A HA -0.110 4.209 4.320 -0.001 0.000 0.219 82 A C 1.861 179.452 177.584 0.012 0.000 1.164 82 A CA 1.387 53.427 52.037 0.005 0.000 0.644 82 A CB 0.010 19.013 19.000 0.004 0.000 0.805 82 A HN 0.705 nan 8.150 nan 0.000 0.449 83 K N -0.625 119.782 120.400 0.012 0.000 2.211 83 K HA 0.269 4.588 4.320 -0.001 0.000 0.201 83 K C 1.610 178.226 176.600 0.027 0.000 1.052 83 K CA 0.542 56.840 56.287 0.018 0.000 0.973 83 K CB -0.101 32.410 32.500 0.019 0.000 0.766 83 K HN 0.467 nan 8.250 nan 0.000 0.466 84 L N 0.221 121.460 121.223 0.025 0.000 2.168 84 L HA 0.043 4.382 4.340 -0.001 0.000 0.203 84 L C 2.319 179.233 176.870 0.073 0.000 1.078 84 L CA 0.687 55.552 54.840 0.042 0.000 0.780 84 L CB -0.291 41.780 42.059 0.019 0.000 0.939 84 L HN 0.075 nan 8.230 nan 0.000 0.451 85 K N 0.702 121.129 120.400 0.046 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.001 0.000 0.212 85 K C -0.563 176.107 176.600 0.118 0.000 1.050 85 K CA 1.894 58.222 56.287 0.067 0.000 0.927 85 K CB -0.773 31.743 32.500 0.027 0.000 0.714 85 K HN 0.182 nan 8.250 nan 0.000 0.447 86 P HA -0.103 nan 4.420 nan 0.000 0.217 86 P C 1.482 178.835 177.300 0.088 0.000 1.150 86 P CA 0.941 64.085 63.100 0.073 0.000 0.832 86 P CB 0.001 31.728 31.700 0.044 0.000 0.787 87 V N -0.948 119.025 119.914 0.098 0.000 2.261 87 V HA -0.268 3.851 4.120 -0.001 0.000 0.246 87 V C 2.462 178.643 176.094 0.145 0.000 1.047 87 V CA 1.765 64.127 62.300 0.103 0.000 1.015 87 V CB -1.585 30.291 31.823 0.090 0.000 0.642 87 V HN -0.014 nan 8.190 nan 0.000 0.446 88 Y N 1.461 121.793 120.300 0.054 0.000 2.114 88 Y HA -0.303 4.245 4.550 -0.003 0.000 0.282 88 Y C 2.471 178.403 175.900 0.053 0.000 1.165 88 Y CA 2.237 60.371 58.100 0.058 0.000 1.148 88 Y CB -0.332 38.152 38.460 0.040 0.000 0.972 88 Y HN 0.304 nan 8.280 nan 0.000 0.504 89 D N -0.798 119.727 120.400 0.208 0.000 2.182 89 D HA -0.178 4.462 4.640 -0.001 0.000 0.201 89 D C 2.374 178.696 176.300 0.037 0.000 0.986 89 D CA 1.660 55.728 54.000 0.113 0.000 0.847 89 D CB -0.488 40.380 40.800 0.114 0.000 0.942 89 D HN 0.491 nan 8.370 nan 0.000 0.467 90 S N -0.608 115.119 115.700 0.046 0.000 2.489 90 S HA 0.002 4.472 4.470 -0.001 0.000 0.228 90 S C 1.036 175.667 174.600 0.052 0.000 0.995 90 S CA -0.064 58.163 58.200 0.045 0.000 0.934 90 S CB -0.139 63.093 63.200 0.053 0.000 0.771 90 S HN 0.095 nan 8.310 nan 0.000 0.522 91 L N 2.320 123.547 121.223 0.005 0.000 2.421 91 L HA 0.429 4.768 4.340 -0.001 0.000 0.263 91 L C 0.297 177.123 176.870 -0.073 0.000 1.122 91 L CA -0.938 53.906 54.840 0.008 0.000 0.804 91 L CB 0.686 42.724 42.059 -0.035 0.000 1.150 91 L HN 0.342 nan 8.230 nan 0.000 0.457 92 D N 0.291 120.650 120.400 -0.068 0.000 2.398 92 D HA 0.264 4.903 4.640 -0.001 0.000 0.247 92 D C 0.897 177.098 176.300 -0.165 0.000 1.227 92 D CA -0.086 53.851 54.000 -0.104 0.000 0.980 92 D CB 0.888 41.625 40.800 -0.105 0.000 1.106 92 D HN 0.536 nan 8.370 nan 0.000 0.493 93 A N 0.118 122.859 122.820 -0.132 0.000 1.940 93 A HA -0.138 4.181 4.320 -0.001 0.000 0.219 93 A C 2.142 179.623 177.584 -0.172 0.000 1.176 93 A CA 1.574 53.542 52.037 -0.115 0.000 0.631 93 A CB -1.065 17.919 19.000 -0.026 0.000 0.814 93 A HN 0.432 nan 8.150 nan 0.000 0.446 94 V N -0.106 119.634 119.914 -0.290 0.000 2.270 94 V HA -0.250 3.870 4.120 -0.001 0.000 0.245 94 V C 2.580 178.339 176.094 -0.558 0.000 1.043 94 V CA 2.178 64.126 62.300 -0.587 0.000 1.014 94 V CB -0.845 30.495 31.823 -0.805 0.000 0.645 94 V HN 0.528 nan 8.190 nan 0.000 0.447 95 R N -0.185 120.057 120.500 -0.429 0.000 2.120 95 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 95 R C 2.513 178.667 176.300 -0.243 0.000 1.123 95 R CA 1.272 57.162 56.100 -0.350 0.000 0.975 95 R CB -0.361 29.824 30.300 -0.192 0.000 0.866 95 R HN 0.495 nan 8.270 nan 0.000 0.446 96 R N 0.437 120.791 120.500 -0.244 0.000 2.091 96 R HA -0.119 4.220 4.340 -0.001 0.000 0.238 96 R C 2.378 178.638 176.300 -0.067 0.000 1.136 96 R CA 1.484 57.434 56.100 -0.249 0.000 0.959 96 R CB -0.446 29.549 30.300 -0.508 0.000 0.856 96 R HN 0.214 nan 8.270 nan 0.000 0.437 97 A N 1.335 124.084 122.820 -0.118 0.000 1.908 97 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 97 A C 2.396 179.896 177.584 -0.140 0.000 1.181 97 A CA 1.802 53.806 52.037 -0.055 0.000 0.627 97 A CB -0.695 18.346 19.000 0.067 0.000 0.818 97 A HN 0.422 nan 8.150 nan 0.000 0.445 98 A N -0.728 121.876 122.820 -0.360 0.000 1.902 98 A HA -0.052 4.268 4.320 -0.001 0.000 0.217 98 A C 2.147 179.553 177.584 -0.297 0.000 1.181 98 A CA 1.767 53.457 52.037 -0.578 0.000 0.623 98 A CB -0.563 17.544 19.000 -1.488 0.000 0.818 98 A HN 0.654 nan 8.150 nan 0.000 0.443 99 L N -0.202 121.003 121.223 -0.030 0.000 2.109 99 L HA -0.016 4.323 4.340 -0.001 0.000 0.207 99 L C 2.200 179.147 176.870 0.128 0.000 1.086 99 L CA 1.449 56.434 54.840 0.241 0.000 0.760 99 L CB -0.322 41.949 42.059 0.353 0.000 0.910 99 L HN 0.431 nan 8.230 nan 0.000 0.437 100 I N -0.345 120.292 120.570 0.112 0.000 2.226 100 I HA -0.302 3.867 4.170 -0.001 0.000 0.245 100 I C 2.362 178.525 176.117 0.077 0.000 1.100 100 I CA 1.301 62.652 61.300 0.086 0.000 1.374 100 I CB -0.621 37.415 38.000 0.060 0.000 1.057 100 I HN 0.440 nan 8.210 nan 0.000 0.413 101 N N 1.512 120.234 118.700 0.037 0.000 2.043 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.193 101 N C 1.982 177.566 175.510 0.123 0.000 1.037 101 N CA 1.858 54.947 53.050 0.066 0.000 0.851 101 N CB -0.143 38.372 38.487 0.045 0.000 1.027 101 N HN 0.267 nan 8.380 nan 0.000 0.422 102 M N 0.079 119.704 119.600 0.043 0.000 2.108 102 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 102 M C 2.230 178.490 176.300 -0.066 0.000 1.066 102 M CA 1.180 56.419 55.300 -0.102 0.000 1.107 102 M CB -0.187 32.233 32.600 -0.300 0.000 1.356 102 M HN -0.030 nan 8.290 nan 0.000 0.406 103 V N -0.261 119.653 119.914 0.001 0.000 2.343 103 V HA -0.268 3.851 4.120 -0.001 0.000 0.247 103 V C 2.088 178.223 176.094 0.070 0.000 1.051 103 V CA 1.834 64.140 62.300 0.010 0.000 1.036 103 V CB -0.776 31.054 31.823 0.011 0.000 0.654 103 V HN 0.384 nan 8.190 nan 0.000 0.451 104 F N 0.567 120.510 119.950 -0.011 0.000 2.171 104 F HA -0.232 4.294 4.527 -0.002 0.000 0.300 104 F C 2.530 178.355 175.800 0.041 0.000 1.090 104 F CA 2.358 60.372 58.000 0.024 0.000 1.293 104 F CB -0.113 38.919 39.000 0.053 0.000 1.013 104 F HN 0.133 nan 8.300 nan 0.000 0.486 105 Q N -0.078 119.891 119.800 0.282 0.000 2.096 105 Q HA -0.129 4.210 4.340 -0.001 0.000 0.197 105 Q C 1.996 178.046 176.000 0.083 0.000 0.964 105 Q CA 1.684 57.616 55.803 0.216 0.000 0.838 105 Q CB -0.027 28.870 28.738 0.265 0.000 0.906 105 Q HN 0.620 nan 8.270 nan 0.000 0.444 106 M N -2.400 117.209 119.600 0.015 0.000 2.313 106 M HA 0.387 4.866 4.480 -0.001 0.000 0.273 106 M C 0.372 176.656 176.300 -0.026 0.000 1.049 106 M CA 0.585 55.880 55.300 -0.009 0.000 1.004 106 M CB 1.358 33.934 32.600 -0.040 0.000 1.461 106 M HN 0.092 nan 8.290 nan 0.000 0.514 107 G N 2.137 110.909 108.800 -0.045 0.000 2.716 107 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.686 107 G C -0.069 174.807 174.900 -0.039 0.000 1.337 107 G CA 0.087 45.158 45.100 -0.050 0.000 0.829 107 G HN 0.593 nan 8.290 nan 0.000 0.599 108 E N -0.298 119.880 120.200 -0.036 0.000 2.085 108 E HA -0.165 4.185 4.350 -0.001 0.000 0.194 108 E C 2.479 179.072 176.600 -0.011 0.000 0.994 108 E CA 2.120 58.503 56.400 -0.028 0.000 0.801 108 E CB -0.220 29.462 29.700 -0.030 0.000 0.743 108 E HN 0.644 nan 8.360 nan 0.000 0.453 109 T N -0.074 114.476 114.554 -0.007 0.000 2.708 109 T HA -0.126 4.223 4.350 -0.001 0.000 0.266 109 T C 1.736 176.458 174.700 0.037 0.000 1.037 109 T CA 1.287 63.393 62.100 0.010 0.000 1.146 109 T CB -0.687 68.183 68.868 0.004 0.000 0.865 109 T HN 0.413 nan 8.240 nan 0.000 0.435 110 G N 1.149 109.974 108.800 0.041 0.000 2.433 110 G HA2 -0.180 3.779 3.960 -0.001 0.000 0.216 110 G HA3 -0.180 3.779 3.960 -0.001 0.000 0.216 110 G C 1.721 176.717 174.900 0.160 0.000 1.186 110 G CA 0.959 46.119 45.100 0.099 0.000 0.779 110 G HN 0.436 nan 8.290 nan 0.000 0.543 111 V N 1.725 121.646 119.914 0.012 0.000 2.343 111 V HA -0.143 3.977 4.120 -0.001 0.000 0.247 111 V C 3.332 179.464 176.094 0.064 0.000 1.051 111 V CA 1.936 64.184 62.300 -0.087 0.000 1.036 111 V CB -0.946 30.763 31.823 -0.190 0.000 0.654 111 V HN 0.474 nan 8.190 nan 0.000 0.451 112 A N 0.603 123.454 122.820 0.053 0.000 2.076 112 A HA -0.098 4.221 4.320 -0.001 0.000 0.220 112 A C 2.257 179.900 177.584 0.098 0.000 1.160 112 A CA 1.708 53.780 52.037 0.059 0.000 0.653 112 A CB -0.936 18.082 19.000 0.030 0.000 0.801 112 A HN 0.576 nan 8.150 nan 0.000 0.455 113 G N -2.053 106.835 108.800 0.147 0.000 2.744 113 G HA2 0.092 4.052 3.960 -0.001 0.000 0.211 113 G HA3 0.092 4.052 3.960 -0.001 0.000 0.211 113 G C 0.533 175.503 174.900 0.117 0.000 1.143 113 G CA -0.061 45.105 45.100 0.111 0.000 0.788 113 G HN 0.472 nan 8.290 nan 0.000 0.534 114 F N 2.044 121.972 119.950 -0.037 0.000 2.833 114 F HA 0.156 4.681 4.527 -0.003 0.000 0.327 114 F C 2.036 177.814 175.800 -0.038 0.000 1.184 114 F CA -0.559 57.418 58.000 -0.038 0.000 1.328 114 F CB -0.123 38.839 39.000 -0.064 0.000 1.440 114 F HN -0.038 nan 8.300 nan 0.000 0.569 115 T N -0.315 114.285 114.554 0.077 0.000 2.594 115 T HA -0.313 4.037 4.350 -0.001 0.000 0.266 115 T C 1.942 176.657 174.700 0.025 0.000 1.070 115 T CA 1.995 64.118 62.100 0.037 0.000 1.166 115 T CB -0.164 68.708 68.868 0.007 0.000 0.862 115 T HN 0.392 nan 8.240 nan 0.000 0.436 116 N N 0.945 119.652 118.700 0.011 0.000 2.120 116 N HA -0.037 4.702 4.740 -0.001 0.000 0.188 116 N C 2.218 177.732 175.510 0.006 0.000 1.024 116 N CA 1.231 54.281 53.050 -0.000 0.000 0.852 116 N CB -0.597 37.882 38.487 -0.014 0.000 1.003 116 N HN 0.336 nan 8.380 nan 0.000 0.424 117 S N 1.369 117.095 115.700 0.043 0.000 2.368 117 S HA 0.048 4.517 4.470 -0.001 0.000 0.224 117 S C 2.183 176.766 174.600 -0.029 0.000 1.029 117 S CA 0.531 58.749 58.200 0.030 0.000 0.988 117 S CB -0.272 63.000 63.200 0.120 0.000 0.838 117 S HN 0.231 nan 8.310 nan 0.000 0.462 118 L N 1.166 122.387 121.223 -0.003 0.000 2.042 118 L HA -0.118 4.221 4.340 -0.001 0.000 0.210 118 L C 2.776 179.627 176.870 -0.032 0.000 1.076 118 L CA 1.381 56.205 54.840 -0.027 0.000 0.749 118 L CB -0.458 41.606 42.059 0.008 0.000 0.893 118 L HN 0.270 nan 8.230 nan 0.000 0.432 119 R N 0.251 120.735 120.500 -0.026 0.000 2.092 119 R HA -0.139 4.200 4.340 -0.001 0.000 0.231 119 R C 2.275 178.535 176.300 -0.067 0.000 1.119 119 R CA 1.321 57.398 56.100 -0.038 0.000 0.970 119 R CB -0.102 30.180 30.300 -0.030 0.000 0.864 119 R HN 0.293 nan 8.270 nan 0.000 0.440 120 M N 0.358 119.915 119.600 -0.071 0.000 2.175 120 M HA -0.114 4.365 4.480 -0.001 0.000 0.264 120 M C 2.137 178.343 176.300 -0.157 0.000 1.063 120 M CA 1.361 56.597 55.300 -0.107 0.000 1.119 120 M CB -0.050 32.503 32.600 -0.078 0.000 1.377 120 M HN 0.166 nan 8.290 nan 0.000 0.415 121 L N -0.371 120.788 121.223 -0.107 0.000 2.046 121 L HA -0.235 4.104 4.340 -0.001 0.000 0.208 121 L C 2.626 179.441 176.870 -0.092 0.000 1.077 121 L CA 1.422 56.232 54.840 -0.051 0.000 0.747 121 L CB -0.670 41.361 42.059 -0.046 0.000 0.896 121 L HN 0.381 nan 8.230 nan 0.000 0.432 122 Q N 0.044 119.803 119.800 -0.068 0.000 2.135 122 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 122 Q C 2.019 177.945 176.000 -0.123 0.000 0.981 122 Q CA 1.591 57.361 55.803 -0.054 0.000 0.856 122 Q CB 0.067 28.789 28.738 -0.027 0.000 0.902 122 Q HN 0.545 nan 8.270 nan 0.000 0.425 123 Q N -0.203 119.487 119.800 -0.183 0.000 2.444 123 Q HA 0.004 4.343 4.340 -0.001 0.000 0.206 123 Q C -0.357 175.410 176.000 -0.389 0.000 0.948 123 Q CA 0.327 55.998 55.803 -0.220 0.000 0.946 123 Q CB 0.393 29.024 28.738 -0.178 0.000 1.027 123 Q HN 0.214 nan 8.270 nan 0.000 0.513 124 K N 0.303 120.303 120.400 -0.667 0.000 3.192 124 K HA -0.190 4.129 4.320 -0.001 0.000 0.278 124 K C -0.688 175.098 176.600 -1.357 0.000 1.164 124 K CA 0.486 55.923 56.287 -1.418 0.000 0.816 124 K CB -1.303 30.692 32.500 -0.841 0.000 1.256 124 K HN 0.237 nan 8.250 nan 0.000 0.497 125 R N 0.361 120.369 120.500 -0.820 0.000 3.070 125 R HA 0.115 4.454 4.340 -0.001 0.000 0.252 125 R C 0.720 176.862 176.300 -0.264 0.000 1.370 125 R CA -0.374 55.451 56.100 -0.458 0.000 1.482 125 R CB -0.120 30.032 30.300 -0.246 0.000 1.220 125 R HN 0.271 nan 8.270 nan 0.000 0.622 126 W N 0.868 122.168 121.300 -0.001 0.000 2.333 126 W HA -0.192 4.468 4.660 -0.000 0.000 0.316 126 W C 1.217 177.746 176.519 0.018 0.000 1.215 126 W CA 0.498 57.851 57.345 0.014 0.000 1.278 126 W CB -0.095 29.383 29.460 0.030 0.000 1.154 126 W HN 0.378 nan 8.180 nan 0.000 0.486 127 D N 0.330 120.859 120.400 0.216 0.000 2.117 127 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 127 D C 1.824 178.170 176.300 0.078 0.000 0.987 127 D CA 1.711 55.788 54.000 0.128 0.000 0.829 127 D CB -0.585 40.268 40.800 0.088 0.000 0.961 127 D HN 0.343 nan 8.370 nan 0.000 0.460 128 E N 0.631 120.854 120.200 0.039 0.000 2.106 128 E HA -0.053 4.296 4.350 -0.001 0.000 0.192 128 E C 2.069 178.683 176.600 0.022 0.000 0.984 128 E CA 0.956 57.363 56.400 0.012 0.000 0.806 128 E CB -0.098 29.590 29.700 -0.021 0.000 0.750 128 E HN 0.217 nan 8.360 nan 0.000 0.458 129 A N 1.732 124.574 122.820 0.037 0.000 1.930 129 A HA -0.029 4.290 4.320 -0.001 0.000 0.217 129 A C 2.430 180.058 177.584 0.074 0.000 1.175 129 A CA 1.449 53.508 52.037 0.037 0.000 0.627 129 A CB -0.577 18.445 19.000 0.036 0.000 0.815 129 A HN 0.282 nan 8.150 nan 0.000 0.443 130 A N -0.473 122.416 122.820 0.114 0.000 1.902 130 A HA -0.012 4.307 4.320 -0.001 0.000 0.217 130 A C 2.230 179.849 177.584 0.059 0.000 1.181 130 A CA 1.797 53.909 52.037 0.126 0.000 0.623 130 A CB -0.929 18.155 19.000 0.140 0.000 0.818 130 A HN 0.364 nan 8.150 nan 0.000 0.443 131 V N 1.153 121.085 119.914 0.031 0.000 2.295 131 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 131 V C 2.533 178.618 176.094 -0.015 0.000 1.049 131 V CA 2.196 64.488 62.300 -0.013 0.000 1.024 131 V CB -0.915 30.903 31.823 -0.008 0.000 0.648 131 V HN 0.761 nan 8.190 nan 0.000 0.447 132 N N 0.133 118.844 118.700 0.019 0.000 2.166 132 N HA -0.131 4.608 4.740 -0.001 0.000 0.186 132 N C 1.893 177.458 175.510 0.093 0.000 1.019 132 N CA 1.378 54.447 53.050 0.032 0.000 0.856 132 N CB -0.071 38.434 38.487 0.031 0.000 0.993 132 N HN 0.434 nan 8.380 nan 0.000 0.426 133 L N 0.792 122.109 121.223 0.157 0.000 2.131 133 L HA -0.105 4.234 4.340 -0.001 0.000 0.210 133 L C 2.502 179.563 176.870 0.319 0.000 1.092 133 L CA 1.099 56.150 54.840 0.352 0.000 0.759 133 L CB -0.352 41.946 42.059 0.399 0.000 0.903 133 L HN 0.176 nan 8.230 nan 0.000 0.435 134 A N -0.450 122.364 122.820 -0.009 0.000 2.119 134 A HA -0.104 4.215 4.320 -0.001 0.000 0.217 134 A C 1.295 178.722 177.584 -0.261 0.000 1.153 134 A CA 0.758 52.510 52.037 -0.476 0.000 0.692 134 A CB -0.239 18.227 19.000 -0.891 0.000 0.799 134 A HN 0.264 nan 8.150 nan 0.000 0.458 135 K N 1.799 122.168 120.400 -0.052 0.000 2.307 135 K HA 0.256 4.575 4.320 -0.001 0.000 0.240 135 K C -0.647 175.989 176.600 0.060 0.000 1.214 135 K CA 0.203 56.490 56.287 -0.000 0.000 1.149 135 K CB -0.097 32.393 32.500 -0.017 0.000 1.668 135 K HN 0.498 nan 8.250 nan 0.000 0.314 136 S N -0.990 114.805 115.700 0.159 0.000 2.570 136 S HA 0.283 4.753 4.470 -0.001 0.000 0.270 136 S C 0.522 175.278 174.600 0.260 0.000 1.149 136 S CA -1.173 57.145 58.200 0.196 0.000 0.837 136 S CB 1.994 65.449 63.200 0.424 0.000 1.124 136 S HN 0.496 nan 8.310 nan 0.000 0.465 137 R N -0.150 120.480 120.500 0.216 0.000 2.096 137 R HA -0.118 4.221 4.340 -0.001 0.000 0.235 137 R C 1.854 178.334 176.300 0.299 0.000 1.127 137 R CA 1.987 58.212 56.100 0.208 0.000 0.968 137 R CB -0.467 29.933 30.300 0.166 0.000 0.861 137 R HN 0.801 nan 8.270 nan 0.000 0.440 138 W N 0.683 122.116 121.300 0.222 0.000 2.302 138 W HA -0.334 4.326 4.660 -0.000 0.000 0.320 138 W C 1.887 178.540 176.519 0.224 0.000 1.241 138 W CA 2.095 59.587 57.345 0.246 0.000 1.264 138 W CB -0.997 28.682 29.460 0.366 0.000 1.154 138 W HN 0.210 nan 8.180 nan 0.000 0.483 139 Y N 1.583 121.878 120.300 -0.008 0.000 2.200 139 Y HA -0.213 4.337 4.550 -0.001 0.000 0.290 139 Y C 2.151 177.959 175.900 -0.154 0.000 1.137 139 Y CA 2.686 60.606 58.100 -0.300 0.000 1.163 139 Y CB -0.972 37.427 38.460 -0.101 0.000 0.988 139 Y HN 0.054 nan 8.280 nan 0.000 0.518 140 N N -0.578 118.174 118.700 0.087 0.000 2.188 140 N HA -0.175 4.564 4.740 -0.001 0.000 0.184 140 N C 1.674 177.138 175.510 -0.077 0.000 1.018 140 N CA 1.395 54.444 53.050 -0.001 0.000 0.858 140 N CB -0.067 38.477 38.487 0.096 0.000 0.989 140 N HN 0.368 nan 8.380 nan 0.000 0.426 141 Q N -0.405 119.375 119.800 -0.034 0.000 2.096 141 Q HA 0.030 4.370 4.340 -0.001 0.000 0.197 141 Q C 0.585 176.531 176.000 -0.089 0.000 0.964 141 Q CA 1.164 56.949 55.803 -0.030 0.000 0.838 141 Q CB -0.199 28.566 28.738 0.044 0.000 0.906 141 Q HN 0.437 nan 8.270 nan 0.000 0.444 142 T N -1.539 112.916 114.554 -0.164 0.000 3.466 142 T HA 0.286 4.636 4.350 -0.001 0.000 0.297 142 T C -2.272 172.203 174.700 -0.376 0.000 1.640 142 T CA -1.587 60.394 62.100 -0.197 0.000 1.631 142 T CB 1.206 70.020 68.868 -0.089 0.000 0.928 142 T HN -0.094 nan 8.240 nan 0.000 0.688 143 P HA -0.121 nan 4.420 nan 0.000 0.216 143 P C 1.239 178.266 177.300 -0.456 0.000 1.150 143 P CA 1.165 63.867 63.100 -0.664 0.000 0.837 143 P CB 0.204 31.538 31.700 -0.611 0.000 0.786 144 N N -0.208 118.325 118.700 -0.278 0.000 2.142 144 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 144 N C 2.026 177.434 175.510 -0.170 0.000 1.023 144 N CA 0.948 53.882 53.050 -0.193 0.000 0.852 144 N CB -0.689 37.718 38.487 -0.134 0.000 0.998 144 N HN 0.228 nan 8.380 nan 0.000 0.424 145 R N 1.036 121.447 120.500 -0.148 0.000 2.075 145 R HA 0.027 4.366 4.340 -0.001 0.000 0.232 145 R C 2.066 178.309 176.300 -0.094 0.000 1.126 145 R CA 1.317 57.379 56.100 -0.063 0.000 0.963 145 R CB -0.225 30.095 30.300 0.033 0.000 0.858 145 R HN 0.122 nan 8.270 nan 0.000 0.435 146 A N 1.483 124.085 122.820 -0.363 0.000 1.883 146 A HA -0.206 4.114 4.320 -0.001 0.000 0.217 146 A C 2.064 179.534 177.584 -0.191 0.000 1.186 146 A CA 1.847 53.481 52.037 -0.672 0.000 0.624 146 A CB -0.479 17.739 19.000 -1.302 0.000 0.822 146 A HN 0.395 nan 8.150 nan 0.000 0.444 147 K N -0.786 119.546 120.400 -0.114 0.000 2.103 147 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 147 K C 2.359 178.961 176.600 0.004 0.000 1.048 147 K CA 1.582 57.883 56.287 0.024 0.000 0.930 147 K CB -0.188 32.304 32.500 -0.013 0.000 0.716 147 K HN 0.411 nan 8.250 nan 0.000 0.444 148 R N 0.223 120.683 120.500 -0.067 0.000 2.081 148 R HA -0.101 4.238 4.340 -0.001 0.000 0.235 148 R C 2.295 178.626 176.300 0.052 0.000 1.131 148 R CA 1.293 57.310 56.100 -0.138 0.000 0.960 148 R CB -0.387 29.665 30.300 -0.414 0.000 0.856 148 R HN 0.027 nan 8.270 nan 0.000 0.436 149 V N 1.361 121.378 119.914 0.173 0.000 2.358 149 V HA -0.225 3.895 4.120 -0.001 0.000 0.246 149 V C 2.257 178.487 176.094 0.227 0.000 1.047 149 V CA 1.655 64.102 62.300 0.245 0.000 1.035 149 V CB -0.354 31.736 31.823 0.444 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N -0.051 120.714 120.570 0.325 0.000 2.226 150 I HA -0.239 3.930 4.170 -0.001 0.000 0.245 150 I C 2.503 178.756 176.117 0.225 0.000 1.100 150 I CA 1.800 63.320 61.300 0.366 0.000 1.374 150 I CB -0.541 37.638 38.000 0.298 0.000 1.057 150 I HN 0.302 nan 8.210 nan 0.000 0.413 151 T N -0.151 114.475 114.554 0.121 0.000 2.867 151 T HA -0.138 4.212 4.350 -0.001 0.000 0.268 151 T C 1.881 176.586 174.700 0.008 0.000 1.057 151 T CA 1.833 63.968 62.100 0.059 0.000 1.136 151 T CB -0.257 68.624 68.868 0.021 0.000 0.874 151 T HN 0.380 nan 8.240 nan 0.000 0.466 152 T N 1.511 116.053 114.554 -0.021 0.000 2.746 152 T HA -0.017 4.332 4.350 -0.001 0.000 0.267 152 T C 1.578 176.130 174.700 -0.246 0.000 1.039 152 T CA 1.071 63.066 62.100 -0.175 0.000 1.142 152 T CB -0.519 68.218 68.868 -0.218 0.000 0.866 152 T HN 0.394 nan 8.240 nan 0.000 0.444 153 F N 0.898 120.789 119.950 -0.100 0.000 2.146 153 F HA 0.008 4.535 4.527 -0.001 0.000 0.298 153 F C 2.860 178.531 175.800 -0.214 0.000 1.096 153 F CA 0.782 58.698 58.000 -0.140 0.000 1.275 153 F CB -0.096 38.927 39.000 0.037 0.000 1.008 153 F HN -0.059 nan 8.300 nan 0.000 0.480 154 R N 0.104 120.673 120.500 0.114 0.000 2.073 154 R HA -0.162 4.177 4.340 -0.001 0.000 0.234 154 R C 2.311 178.548 176.300 -0.106 0.000 1.134 154 R CA 2.084 58.233 56.100 0.082 0.000 0.952 154 R CB -0.482 29.883 30.300 0.109 0.000 0.850 154 R HN 0.374 nan 8.270 nan 0.000 0.433 155 T N -4.281 110.183 114.554 -0.150 0.000 3.031 155 T HA 0.135 4.484 4.350 -0.001 0.000 0.254 155 T C 1.366 175.884 174.700 -0.302 0.000 1.060 155 T CA 0.818 62.809 62.100 -0.182 0.000 1.135 155 T CB 0.405 69.212 68.868 -0.101 0.000 0.896 155 T HN 0.408 nan 8.240 nan 0.000 0.472 156 G N 1.587 110.149 108.800 -0.396 0.000 2.143 156 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.248 156 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.248 156 G C 0.278 174.945 174.900 -0.389 0.000 0.991 156 G CA 0.924 45.756 45.100 -0.446 0.000 0.689 156 G HN 1.285 nan 8.290 nan 0.000 0.522 157 T N -4.667 109.685 114.554 -0.336 0.000 2.888 157 T HA 0.591 4.941 4.350 -0.001 0.000 0.288 157 T C 0.323 174.843 174.700 -0.299 0.000 1.063 157 T CA -0.444 61.486 62.100 -0.284 0.000 1.010 157 T CB 1.326 70.136 68.868 -0.097 0.000 1.214 157 T HN 0.300 nan 8.240 nan 0.000 0.533 158 W N 0.329 121.631 121.300 0.004 0.000 3.325 158 W HA 0.253 4.913 4.660 -0.001 0.000 0.370 158 W C 0.893 177.474 176.519 0.103 0.000 1.169 158 W CA -0.561 56.823 57.345 0.066 0.000 1.874 158 W CB 0.044 29.523 29.460 0.031 0.000 1.076 158 W HN 0.723 nan 8.180 nan 0.000 0.684 159 D N 0.990 121.515 120.400 0.209 0.000 2.149 159 D HA -0.250 4.389 4.640 -0.001 0.000 0.194 159 D C 2.214 178.582 176.300 0.113 0.000 1.001 159 D CA 1.903 55.985 54.000 0.137 0.000 0.849 159 D CB -0.663 40.174 40.800 0.062 0.000 0.939 159 D HN 0.209 nan 8.370 nan 0.000 0.449 160 A N -0.540 122.333 122.820 0.089 0.000 2.121 160 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 160 A C 1.289 178.743 177.584 -0.217 0.000 1.154 160 A CA 0.866 52.850 52.037 -0.088 0.000 0.679 160 A CB -0.573 18.321 19.000 -0.176 0.000 0.795 160 A HN 0.310 nan 8.150 nan 0.000 0.458 161 Y N -0.561 119.804 120.300 0.109 0.000 2.507 161 Y HA 0.273 4.822 4.550 -0.002 0.000 0.254 161 Y C 0.828 176.762 175.900 0.056 0.000 1.171 161 Y CA -0.109 58.046 58.100 0.091 0.000 1.238 161 Y CB 0.359 38.900 38.460 0.134 0.000 1.148 161 Y HN 0.132 nan 8.280 nan 0.000 0.525 162 K N 0.000 120.498 120.400 0.163 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.348 56.287 0.101 0.000 0.838 162 K CB 0.000 32.560 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543