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 1cv5_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 VNMAKSRWYN 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 0.000 175.766 176.300 -0.890 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.863 0.000 0.988 1 M CB 0.000 31.701 32.600 -1.497 0.000 1.302 2 N N 1.819 120.077 118.700 -0.737 0.000 3.039 2 N HA 0.482 5.222 4.740 -0.001 0.000 0.257 2 N C -0.141 175.204 175.510 -0.275 0.000 1.497 2 N CA -0.747 52.086 53.050 -0.362 0.000 0.861 2 N CB 0.315 38.760 38.487 -0.069 0.000 1.479 2 N HN 0.592 nan 8.380 nan 0.000 0.547 3 I N -0.291 120.233 120.570 -0.077 0.000 2.208 3 I HA -0.030 4.139 4.170 -0.001 0.000 0.245 3 I C 1.153 177.120 176.117 -0.251 0.000 1.097 3 I CA 1.427 62.627 61.300 -0.168 0.000 1.363 3 I CB -0.581 37.279 38.000 -0.234 0.000 1.051 3 I HN 0.617 nan 8.210 nan 0.000 0.413 4 F N 0.861 120.730 119.950 -0.134 0.000 2.113 4 F HA -0.155 4.371 4.527 -0.001 0.000 0.297 4 F C 2.515 178.354 175.800 0.065 0.000 1.103 4 F CA 1.775 59.739 58.000 -0.060 0.000 1.248 4 F CB -0.668 38.267 39.000 -0.110 0.000 0.999 4 F HN 0.098 nan 8.300 nan 0.000 0.475 5 E N -0.162 120.107 120.200 0.115 0.000 2.106 5 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 5 E C 2.183 178.725 176.600 -0.096 0.000 0.984 5 E CA 1.216 57.611 56.400 -0.009 0.000 0.806 5 E CB -0.246 29.368 29.700 -0.144 0.000 0.750 5 E HN 0.431 nan 8.360 nan 0.000 0.458 6 M N 0.579 120.045 119.600 -0.224 0.000 2.099 6 M HA -0.157 4.322 4.480 -0.001 0.000 0.262 6 M C 2.051 178.256 176.300 -0.158 0.000 1.067 6 M CA 1.465 56.546 55.300 -0.365 0.000 1.124 6 M CB 0.057 32.397 32.600 -0.433 0.000 1.353 6 M HN 0.122 nan 8.290 nan 0.000 0.410 7 L N -0.128 121.035 121.223 -0.099 0.000 2.201 7 L HA -0.160 4.179 4.340 -0.001 0.000 0.212 7 L C 2.561 179.382 176.870 -0.082 0.000 1.105 7 L CA 0.893 55.675 54.840 -0.096 0.000 0.775 7 L CB -0.501 41.452 42.059 -0.177 0.000 0.913 7 L HN 0.345 nan 8.230 nan 0.000 0.440 8 R N 0.660 121.150 120.500 -0.017 0.000 2.148 8 R HA -0.112 4.228 4.340 -0.001 0.000 0.227 8 R C 1.926 178.195 176.300 -0.051 0.000 1.103 8 R CA 1.401 57.434 56.100 -0.111 0.000 0.983 8 R CB -0.348 29.937 30.300 -0.025 0.000 0.874 8 R HN 0.294 nan 8.270 nan 0.000 0.451 9 I N 0.139 120.714 120.570 0.009 0.000 2.333 9 I HA -0.173 3.996 4.170 -0.001 0.000 0.246 9 I C 1.334 177.500 176.117 0.081 0.000 1.106 9 I CA 1.239 62.578 61.300 0.065 0.000 1.411 9 I CB -0.172 37.924 38.000 0.161 0.000 1.082 9 I HN 0.169 nan 8.210 nan 0.000 0.420 10 D N 0.408 120.873 120.400 0.108 0.000 2.183 10 D HA -0.117 4.522 4.640 -0.001 0.000 0.203 10 D C 2.028 178.370 176.300 0.071 0.000 0.969 10 D CA 1.048 55.118 54.000 0.118 0.000 0.842 10 D CB 0.039 40.938 40.800 0.165 0.000 0.957 10 D HN 0.322 nan 8.370 nan 0.000 0.484 11 E N -0.017 120.199 120.200 0.028 0.000 2.307 11 E HA 0.224 4.573 4.350 -0.001 0.000 0.195 11 E C 1.352 177.957 176.600 0.007 0.000 0.975 11 E CA 0.464 56.895 56.400 0.052 0.000 0.878 11 E CB 0.914 30.651 29.700 0.062 0.000 0.845 11 E HN 0.187 nan 8.360 nan 0.000 0.488 12 G N 1.575 110.347 108.800 -0.048 0.000 2.725 12 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.220 12 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.220 12 G C -1.045 173.795 174.900 -0.101 0.000 1.357 12 G CA -0.180 44.872 45.100 -0.079 0.000 0.866 12 G HN 0.180 nan 8.290 nan 0.000 0.548 13 L N -0.252 120.909 121.223 -0.103 0.000 2.482 13 L HA 0.853 5.193 4.340 -0.001 0.000 0.269 13 L C -0.255 176.566 176.870 -0.083 0.000 0.967 13 L CA -0.635 54.160 54.840 -0.076 0.000 0.851 13 L CB 1.701 43.720 42.059 -0.067 0.000 1.242 13 L HN 0.811 nan 8.230 nan 0.000 0.404 14 R N 5.366 125.839 120.500 -0.044 0.000 2.532 14 R HA 0.506 4.846 4.340 -0.001 0.000 0.297 14 R C -0.003 176.357 176.300 0.099 0.000 0.984 14 R CA -0.703 55.374 56.100 -0.039 0.000 0.884 14 R CB 1.988 32.126 30.300 -0.270 0.000 1.182 14 R HN 0.728 nan 8.270 nan 0.000 0.442 15 L N 1.062 122.326 121.223 0.069 0.000 2.592 15 L HA 0.215 4.554 4.340 -0.001 0.000 0.227 15 L C 0.567 177.494 176.870 0.095 0.000 1.127 15 L CA 0.519 55.405 54.840 0.077 0.000 0.884 15 L CB 0.026 42.110 42.059 0.041 0.000 1.065 15 L HN 0.261 nan 8.230 nan 0.000 0.457 16 K N 0.932 121.410 120.400 0.129 0.000 2.259 16 K HA 0.458 4.777 4.320 -0.001 0.000 0.249 16 K C -0.370 176.361 176.600 0.219 0.000 0.942 16 K CA -0.900 55.466 56.287 0.132 0.000 0.816 16 K CB 2.356 34.919 32.500 0.105 0.000 1.155 16 K HN -0.127 nan 8.250 nan 0.000 0.428 17 I N 4.463 125.122 120.570 0.150 0.000 2.775 17 I HA -0.119 4.050 4.170 -0.001 0.000 0.290 17 I C 0.141 176.414 176.117 0.260 0.000 1.203 17 I CA 0.548 61.934 61.300 0.144 0.000 1.433 17 I CB -0.146 37.879 38.000 0.042 0.000 1.354 17 I HN 0.510 nan 8.210 nan 0.000 0.579 18 Y N 4.219 124.628 120.300 0.180 0.000 2.638 18 Y HA 0.623 5.173 4.550 -0.001 0.000 0.339 18 Y C -1.091 174.912 175.900 0.172 0.000 1.084 18 Y CA -1.557 56.638 58.100 0.158 0.000 1.068 18 Y CB 0.928 39.443 38.460 0.090 0.000 1.294 18 Y HN 0.254 nan 8.280 nan 0.000 0.480 19 K N 2.330 122.842 120.400 0.187 0.000 2.183 19 K HA 0.192 4.512 4.320 -0.001 0.000 0.274 19 K C -0.847 175.811 176.600 0.096 0.000 1.009 19 K CA -0.764 55.512 56.287 -0.019 0.000 0.888 19 K CB 1.156 33.584 32.500 -0.120 0.000 1.078 19 K HN 0.852 nan 8.250 nan 0.000 0.459 20 D N 0.697 121.089 120.400 -0.014 0.000 2.376 20 D HA -0.084 4.555 4.640 -0.001 0.000 0.268 20 D C 1.213 177.517 176.300 0.008 0.000 1.252 20 D CA -0.131 53.919 54.000 0.084 0.000 1.041 20 D CB -0.094 40.749 40.800 0.072 0.000 1.109 20 D HN 0.544 nan 8.370 nan 0.000 0.552 21 T N -3.094 111.471 114.554 0.019 0.000 2.962 21 T HA -0.112 4.237 4.350 -0.001 0.000 0.270 21 T C 1.068 175.702 174.700 -0.111 0.000 1.088 21 T CA 0.841 62.928 62.100 -0.023 0.000 1.127 21 T CB -0.247 68.627 68.868 0.011 0.000 0.883 21 T HN 0.368 nan 8.240 nan 0.000 0.493 22 E N 0.860 120.924 120.200 -0.227 0.000 2.479 22 E HA 0.233 4.582 4.350 -0.001 0.000 0.193 22 E C 1.580 177.781 176.600 -0.665 0.000 1.049 22 E CA 0.562 56.684 56.400 -0.463 0.000 0.870 22 E CB 0.113 29.390 29.700 -0.706 0.000 0.944 22 E HN 0.754 nan 8.360 nan 0.000 0.492 23 G N 1.155 109.678 108.800 -0.462 0.000 2.132 23 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.234 23 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.234 23 G C -0.134 174.521 174.900 -0.408 0.000 0.989 23 G CA 0.016 44.890 45.100 -0.376 0.000 0.676 23 G HN 0.276 nan 8.290 nan 0.000 0.522 24 Y N -0.859 119.323 120.300 -0.195 0.000 2.352 24 Y HA 0.594 5.143 4.550 -0.001 0.000 0.326 24 Y C 0.886 176.626 175.900 -0.267 0.000 1.166 24 Y CA -1.483 56.471 58.100 -0.243 0.000 1.182 24 Y CB 0.908 39.294 38.460 -0.124 0.000 1.216 24 Y HN 0.140 nan 8.280 nan 0.000 0.474 25 Y N 1.748 122.103 120.300 0.091 0.000 2.569 25 Y HA 0.154 4.703 4.550 -0.001 0.000 0.332 25 Y C 0.432 176.250 175.900 -0.136 0.000 1.120 25 Y CA 0.266 58.337 58.100 -0.047 0.000 1.416 25 Y CB 0.443 38.892 38.460 -0.018 0.000 1.210 25 Y HN 0.562 nan 8.280 nan 0.000 0.528 26 T N 4.681 119.132 114.554 -0.173 0.000 2.887 26 T HA 0.703 5.052 4.350 -0.001 0.000 0.292 26 T C -1.255 173.185 174.700 -0.434 0.000 1.087 26 T CA -0.746 61.136 62.100 -0.363 0.000 1.009 26 T CB 2.202 70.669 68.868 -0.668 0.000 1.203 26 T HN 0.525 nan 8.240 nan 0.000 0.518 27 I N -0.824 119.665 120.570 -0.134 0.000 3.066 27 I HA 0.568 4.737 4.170 -0.001 0.000 0.307 27 I C 0.517 176.815 176.117 0.302 0.000 1.366 27 I CA 0.388 61.768 61.300 0.134 0.000 0.972 27 I CB 1.553 39.629 38.000 0.128 0.000 1.307 27 I HN 0.918 nan 8.210 nan 0.000 0.470 28 G N 4.270 113.260 108.800 0.317 0.000 2.561 28 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.289 28 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.289 28 G C -0.085 174.929 174.900 0.190 0.000 1.169 28 G CA 0.358 45.580 45.100 0.203 0.000 0.980 28 G HN 0.764 nan 8.290 nan 0.000 0.550 29 I N 2.767 123.405 120.570 0.113 0.000 2.448 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.284 29 I C 1.370 177.604 176.117 0.195 0.000 1.135 29 I CA 0.804 62.085 61.300 -0.031 0.000 1.207 29 I CB 0.234 37.904 38.000 -0.551 0.000 1.548 29 I HN 1.807 nan 8.210 nan 0.000 0.543 30 G N 2.713 111.707 108.800 0.322 0.000 2.176 30 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.252 30 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.252 30 G C 0.140 175.200 174.900 0.268 0.000 1.024 30 G CA 0.003 45.330 45.100 0.379 0.000 0.755 30 G HN 0.724 nan 8.290 nan 0.000 0.507 31 H N -0.347 118.813 119.070 0.149 0.000 2.846 31 H HA 0.546 5.101 4.556 -0.001 0.000 0.278 31 H C 0.645 175.966 175.328 -0.012 0.000 1.117 31 H CA -0.781 55.299 56.048 0.053 0.000 1.406 31 H CB 0.471 30.286 29.762 0.088 0.000 1.445 31 H HN 0.377 nan 8.280 nan 0.000 0.469 32 L N 5.669 126.628 121.223 -0.440 0.000 2.455 32 L HA 0.068 4.407 4.340 -0.001 0.000 0.272 32 L C -0.122 176.562 176.870 -0.310 0.000 1.174 32 L CA 0.411 55.074 54.840 -0.294 0.000 0.869 32 L CB 0.336 42.257 42.059 -0.231 0.000 1.130 32 L HN 0.858 nan 8.230 nan 0.000 0.474 33 L N 3.058 124.220 121.223 -0.101 0.000 2.200 33 L HA 0.264 4.603 4.340 -0.001 0.000 0.200 33 L C 0.771 177.619 176.870 -0.036 0.000 1.072 33 L CA 0.651 55.480 54.840 -0.019 0.000 0.787 33 L CB -0.060 42.035 42.059 0.061 0.000 0.957 33 L HN 0.778 nan 8.230 nan 0.000 0.459 34 T N -1.591 112.949 114.554 -0.024 0.000 2.977 34 T HA 0.198 4.547 4.350 -0.001 0.000 0.345 34 T C -0.416 174.221 174.700 -0.106 0.000 1.562 34 T CA -0.657 61.414 62.100 -0.047 0.000 1.090 34 T CB 1.434 70.318 68.868 0.026 0.000 1.383 34 T HN 0.017 nan 8.240 nan 0.000 0.484 35 K N 1.301 121.555 120.400 -0.243 0.000 2.444 35 K HA 0.175 4.494 4.320 -0.001 0.000 0.193 35 K C 1.014 177.549 176.600 -0.108 0.000 1.024 35 K CA -0.053 55.956 56.287 -0.462 0.000 1.077 35 K CB 0.298 32.368 32.500 -0.717 0.000 0.833 35 K HN 0.496 nan 8.250 nan 0.000 0.517 36 S N 1.551 117.250 115.700 -0.002 0.000 2.592 36 S HA 0.159 4.628 4.470 -0.001 0.000 0.271 36 S C -1.832 172.876 174.600 0.180 0.000 1.326 36 S CA -1.325 56.919 58.200 0.074 0.000 1.024 36 S CB 0.933 64.166 63.200 0.054 0.000 0.921 36 S HN -0.136 nan 8.310 nan 0.000 0.527 37 P HA 0.099 nan 4.420 nan 0.000 0.236 37 P C 0.207 177.686 177.300 0.297 0.000 1.177 37 P CA 0.337 63.542 63.100 0.176 0.000 0.773 37 P CB -0.039 31.722 31.700 0.101 0.000 0.878 38 S N 0.330 116.172 115.700 0.236 0.000 2.465 38 S HA 0.173 4.643 4.470 -0.001 0.000 0.279 38 S C 1.012 175.636 174.600 0.040 0.000 1.201 38 S CA -0.663 57.622 58.200 0.142 0.000 1.053 38 S CB 0.112 63.349 63.200 0.061 0.000 0.953 38 S HN -0.140 nan 8.310 nan 0.000 0.488 39 L N 6.066 127.234 121.223 -0.091 0.000 2.217 39 L HA 0.076 4.415 4.340 -0.001 0.000 0.211 39 L C 1.807 178.511 176.870 -0.276 0.000 1.107 39 L CA 1.630 56.205 54.840 -0.443 0.000 0.783 39 L CB -0.645 41.225 42.059 -0.315 0.000 0.919 39 L HN 0.683 nan 8.230 nan 0.000 0.442 40 N N 0.316 118.939 118.700 -0.130 0.000 2.135 40 N HA -0.114 4.625 4.740 -0.001 0.000 0.186 40 N C 1.875 177.339 175.510 -0.076 0.000 1.027 40 N CA 1.471 54.469 53.050 -0.085 0.000 0.849 40 N CB -0.383 38.079 38.487 -0.042 0.000 1.002 40 N HN 0.479 nan 8.380 nan 0.000 0.425 41 A N 1.509 124.296 122.820 -0.054 0.000 1.917 41 A HA -0.105 4.214 4.320 -0.001 0.000 0.219 41 A C 2.427 179.979 177.584 -0.054 0.000 1.182 41 A CA 2.204 54.222 52.037 -0.033 0.000 0.633 41 A CB -0.876 18.125 19.000 0.002 0.000 0.819 41 A HN 0.351 nan 8.150 nan 0.000 0.448 42 A N -0.581 122.168 122.820 -0.118 0.000 1.902 42 A HA -0.174 4.145 4.320 -0.001 0.000 0.217 42 A C 2.123 179.638 177.584 -0.115 0.000 1.181 42 A CA 2.004 53.954 52.037 -0.144 0.000 0.623 42 A CB -0.428 18.327 19.000 -0.409 0.000 0.818 42 A HN 0.536 nan 8.150 nan 0.000 0.443 43 K N -0.351 119.967 120.400 -0.136 0.000 2.097 43 K HA -0.101 4.218 4.320 -0.001 0.000 0.205 43 K C 2.488 179.060 176.600 -0.047 0.000 1.050 43 K CA 1.312 57.548 56.287 -0.085 0.000 0.938 43 K CB -0.174 32.276 32.500 -0.084 0.000 0.718 43 K HN 0.507 nan 8.250 nan 0.000 0.442 44 S N 0.975 116.649 115.700 -0.044 0.000 2.348 44 S HA -0.178 4.292 4.470 -0.001 0.000 0.221 44 S C 1.808 176.401 174.600 -0.012 0.000 1.033 44 S CA 1.253 59.438 58.200 -0.024 0.000 1.010 44 S CB -0.170 63.018 63.200 -0.021 0.000 0.891 44 S HN 0.190 nan 8.310 nan 0.000 0.442 45 E N 0.874 121.069 120.200 -0.008 0.000 2.118 45 E HA -0.118 4.231 4.350 -0.001 0.000 0.195 45 E C 2.089 178.703 176.600 0.023 0.000 0.992 45 E CA 0.981 57.388 56.400 0.012 0.000 0.804 45 E CB -0.668 29.044 29.700 0.019 0.000 0.741 45 E HN 0.520 nan 8.360 nan 0.000 0.458 46 L N 1.839 123.069 121.223 0.012 0.000 2.046 46 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 46 L C 1.505 178.377 176.870 0.003 0.000 1.077 46 L CA 1.932 56.782 54.840 0.016 0.000 0.747 46 L CB -0.474 41.588 42.059 0.005 0.000 0.896 46 L HN -0.104 nan 8.230 nan 0.000 0.432 47 D N -0.387 120.011 120.400 -0.004 0.000 2.144 47 D HA -0.209 4.431 4.640 -0.001 0.000 0.200 47 D C 2.114 178.412 176.300 -0.003 0.000 0.978 47 D CA 1.375 55.372 54.000 -0.006 0.000 0.833 47 D CB -0.065 40.730 40.800 -0.008 0.000 0.961 47 D HN 0.463 nan 8.370 nan 0.000 0.470 48 K N 0.781 121.181 120.400 0.000 0.000 2.148 48 K HA -0.035 4.284 4.320 -0.001 0.000 0.204 48 K C 1.906 178.509 176.600 0.004 0.000 1.050 48 K CA 1.226 57.515 56.287 0.003 0.000 0.942 48 K CB 0.023 32.527 32.500 0.006 0.000 0.724 48 K HN 0.006 nan 8.250 nan 0.000 0.446 49 A N 1.000 123.823 122.820 0.006 0.000 1.929 49 A HA -0.030 4.290 4.320 -0.001 0.000 0.216 49 A C 1.930 179.498 177.584 -0.028 0.000 1.176 49 A CA 0.989 53.021 52.037 -0.008 0.000 0.628 49 A CB -0.224 18.767 19.000 -0.016 0.000 0.816 49 A HN 0.314 nan 8.150 nan 0.000 0.444 50 I N -1.350 119.207 120.570 -0.023 0.000 3.228 50 I HA 0.120 4.289 4.170 -0.001 0.000 0.279 50 I C 1.734 177.844 176.117 -0.011 0.000 1.221 50 I CA 1.263 62.550 61.300 -0.021 0.000 1.458 50 I CB -1.387 36.604 38.000 -0.016 0.000 1.105 50 I HN 0.505 nan 8.210 nan 0.000 0.445 51 G N 3.001 111.796 108.800 -0.008 0.000 2.149 51 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.235 51 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.235 51 G C 0.339 175.236 174.900 -0.004 0.000 1.018 51 G CA 0.517 45.614 45.100 -0.005 0.000 0.728 51 G HN 0.621 nan 8.290 nan 0.000 0.508 52 R N -2.341 118.156 120.500 -0.005 0.000 2.752 52 R HA 0.451 4.791 4.340 -0.001 0.000 0.277 52 R C -1.283 175.014 176.300 -0.004 0.000 1.024 52 R CA -0.976 55.122 56.100 -0.004 0.000 0.866 52 R CB 0.084 30.383 30.300 -0.003 0.000 1.278 52 R HN 0.007 nan 8.270 nan 0.000 0.473 53 N N 0.722 119.420 118.700 -0.004 0.000 2.448 53 N HA 0.072 4.811 4.740 -0.001 0.000 0.250 53 N C 0.584 176.092 175.510 -0.004 0.000 1.136 53 N CA 0.317 53.364 53.050 -0.005 0.000 0.953 53 N CB 1.425 39.909 38.487 -0.005 0.000 1.251 53 N HN 0.664 nan 8.380 nan 0.000 0.502 54 T N -0.214 114.337 114.554 -0.005 0.000 3.009 54 T HA 0.005 4.355 4.350 -0.001 0.000 0.258 54 T C 0.941 175.640 174.700 -0.002 0.000 1.063 54 T CA 0.222 62.320 62.100 -0.002 0.000 1.139 54 T CB -0.115 68.753 68.868 -0.001 0.000 0.890 54 T HN 0.491 nan 8.240 nan 0.000 0.471 55 N N 0.960 119.656 118.700 -0.008 0.000 2.776 55 N HA -0.149 4.590 4.740 -0.001 0.000 0.249 55 N C 0.917 176.422 175.510 -0.008 0.000 1.111 55 N CA 1.479 54.523 53.050 -0.010 0.000 0.711 55 N CB -1.635 36.849 38.487 -0.005 0.000 1.065 55 N HN 1.239 nan 8.380 nan 0.000 0.556 56 G N -2.803 105.991 108.800 -0.010 0.000 2.162 56 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.260 56 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.260 56 G C -0.093 174.819 174.900 0.019 0.000 0.976 56 G CA 0.457 45.553 45.100 -0.006 0.000 0.655 56 G HN 0.989 nan 8.290 nan 0.000 0.533 57 V N 1.676 121.601 119.914 0.019 0.000 2.709 57 V HA 0.791 4.911 4.120 -0.001 0.000 0.308 57 V C 0.430 176.539 176.094 0.025 0.000 1.062 57 V CA -0.390 61.927 62.300 0.029 0.000 0.901 57 V CB 1.880 33.717 31.823 0.023 0.000 1.003 57 V HN 0.737 nan 8.190 nan 0.000 0.425 58 I N 0.998 121.587 120.570 0.032 0.000 3.108 58 I HA 0.905 5.075 4.170 -0.001 0.000 0.312 58 I C 0.209 176.341 176.117 0.025 0.000 1.095 58 I CA -0.625 60.690 61.300 0.025 0.000 1.000 58 I CB 2.539 40.555 38.000 0.027 0.000 1.229 58 I HN 0.649 nan 8.210 nan 0.000 0.454 59 T N -1.353 113.213 114.554 0.020 0.000 2.897 59 T HA 0.313 4.662 4.350 -0.001 0.000 0.278 59 T C 0.803 175.517 174.700 0.023 0.000 0.981 59 T CA -0.568 61.543 62.100 0.018 0.000 0.973 59 T CB 1.699 70.575 68.868 0.013 0.000 1.092 59 T HN 0.863 nan 8.240 nan 0.000 0.543 60 K N 0.104 120.516 120.400 0.020 0.000 2.063 60 K HA -0.188 4.131 4.320 -0.001 0.000 0.208 60 K C 1.487 178.105 176.600 0.031 0.000 1.048 60 K CA 2.038 58.339 56.287 0.023 0.000 0.928 60 K CB -0.528 31.981 32.500 0.015 0.000 0.713 60 K HN 0.631 nan 8.250 nan 0.000 0.442 61 D N 0.742 121.156 120.400 0.023 0.000 2.104 61 D HA -0.155 4.485 4.640 -0.001 0.000 0.194 61 D C 1.780 178.099 176.300 0.031 0.000 0.994 61 D CA 1.389 55.403 54.000 0.024 0.000 0.830 61 D CB -0.025 40.783 40.800 0.013 0.000 0.959 61 D HN 0.346 nan 8.370 nan 0.000 0.452 62 E N -0.025 120.189 120.200 0.025 0.000 2.077 62 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 62 E C 2.077 178.697 176.600 0.033 0.000 0.989 62 E CA 0.953 57.365 56.400 0.020 0.000 0.800 62 E CB -0.082 29.625 29.700 0.011 0.000 0.746 62 E HN 0.235 nan 8.360 nan 0.000 0.452 63 A N 1.280 124.128 122.820 0.048 0.000 1.908 63 A HA -0.260 4.059 4.320 -0.001 0.000 0.218 63 A C 1.911 179.576 177.584 0.134 0.000 1.181 63 A CA 1.614 53.696 52.037 0.074 0.000 0.627 63 A CB -0.419 18.619 19.000 0.064 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.445 64 E N -0.828 119.451 120.200 0.132 0.000 2.150 64 E HA -0.168 4.182 4.350 -0.001 0.000 0.193 64 E C 2.035 178.754 176.600 0.197 0.000 0.985 64 E CA 1.242 57.767 56.400 0.209 0.000 0.814 64 E CB -0.048 29.730 29.700 0.130 0.000 0.752 64 E HN 0.661 nan 8.360 nan 0.000 0.466 65 K N 0.920 121.389 120.400 0.114 0.000 2.025 65 K HA -0.095 4.224 4.320 -0.001 0.000 0.207 65 K C 2.001 178.663 176.600 0.102 0.000 1.049 65 K CA 0.762 57.099 56.287 0.083 0.000 0.933 65 K CB 0.001 32.524 32.500 0.038 0.000 0.714 65 K HN 0.035 nan 8.250 nan 0.000 0.438 66 L N 0.198 121.468 121.223 0.078 0.000 2.042 66 L HA -0.190 4.149 4.340 -0.001 0.000 0.210 66 L C 2.346 179.370 176.870 0.257 0.000 1.076 66 L CA 1.520 56.382 54.840 0.038 0.000 0.749 66 L CB -0.515 41.456 42.059 -0.146 0.000 0.893 66 L HN 0.273 nan 8.230 nan 0.000 0.432 67 F N 1.030 121.075 119.950 0.159 0.000 2.069 67 F HA -0.306 4.221 4.527 -0.001 0.000 0.298 67 F C 2.555 178.543 175.800 0.313 0.000 1.113 67 F CA 1.405 59.570 58.000 0.275 0.000 1.214 67 F CB -0.061 39.091 39.000 0.253 0.000 0.978 67 F HN 0.171 nan 8.300 nan 0.000 0.474 68 N N 0.632 119.478 118.700 0.242 0.000 2.094 68 N HA -0.236 4.503 4.740 -0.001 0.000 0.191 68 N C 1.658 177.250 175.510 0.137 0.000 1.023 68 N CA 1.825 54.974 53.050 0.165 0.000 0.857 68 N CB -0.614 37.925 38.487 0.087 0.000 1.013 68 N HN 0.548 nan 8.380 nan 0.000 0.426 69 Q N 0.290 120.170 119.800 0.135 0.000 2.084 69 Q HA -0.105 4.234 4.340 -0.001 0.000 0.202 69 Q C 1.128 177.204 176.000 0.126 0.000 0.978 69 Q CA 1.100 56.967 55.803 0.107 0.000 0.844 69 Q CB -0.023 28.766 28.738 0.085 0.000 0.898 69 Q HN 0.332 nan 8.270 nan 0.000 0.426 70 D N -0.036 120.487 120.400 0.204 0.000 2.144 70 D HA -0.102 4.537 4.640 -0.001 0.000 0.200 70 D C 1.943 178.370 176.300 0.211 0.000 0.978 70 D CA 0.787 54.916 54.000 0.215 0.000 0.833 70 D CB -0.024 40.976 40.800 0.334 0.000 0.961 70 D HN 0.042 nan 8.370 nan 0.000 0.470 71 V N 0.943 120.949 119.914 0.153 0.000 2.323 71 V HA -0.202 3.917 4.120 -0.001 0.000 0.244 71 V C 2.110 178.191 176.094 -0.022 0.000 1.041 71 V CA 1.617 63.901 62.300 -0.027 0.000 1.025 71 V CB -0.358 31.147 31.823 -0.530 0.000 0.656 71 V HN 0.067 nan 8.190 nan 0.000 0.451 72 D N 0.403 120.813 120.400 0.016 0.000 2.123 72 D HA -0.171 4.468 4.640 -0.001 0.000 0.196 72 D C 2.132 178.437 176.300 0.008 0.000 0.992 72 D CA 1.689 55.701 54.000 0.020 0.000 0.833 72 D CB -0.149 40.678 40.800 0.046 0.000 0.954 72 D HN 0.370 nan 8.370 nan 0.000 0.455 73 A N 0.385 123.218 122.820 0.023 0.000 1.933 73 A HA 0.019 4.339 4.320 -0.001 0.000 0.218 73 A C 2.362 179.939 177.584 -0.012 0.000 1.175 73 A CA 2.279 54.319 52.037 0.005 0.000 0.628 73 A CB -0.985 18.021 19.000 0.011 0.000 0.814 73 A HN 0.310 nan 8.150 nan 0.000 0.444 74 A N -0.508 122.317 122.820 0.009 0.000 1.877 74 A HA -0.023 4.296 4.320 -0.001 0.000 0.216 74 A C 2.240 179.793 177.584 -0.050 0.000 1.186 74 A CA 1.823 53.863 52.037 0.005 0.000 0.620 74 A CB -1.040 18.015 19.000 0.092 0.000 0.822 74 A HN 0.394 nan 8.150 nan 0.000 0.443 75 V N -0.154 119.721 119.914 -0.065 0.000 2.287 75 V HA -0.306 3.813 4.120 -0.001 0.000 0.248 75 V C 2.679 178.674 176.094 -0.165 0.000 1.053 75 V CA 2.481 64.698 62.300 -0.139 0.000 1.027 75 V CB -0.784 30.984 31.823 -0.091 0.000 0.646 75 V HN 0.540 nan 8.190 nan 0.000 0.447 76 R N -0.132 120.312 120.500 -0.093 0.000 2.115 76 R HA -0.072 4.268 4.340 -0.001 0.000 0.230 76 R C 2.431 178.683 176.300 -0.081 0.000 1.111 76 R CA 1.278 57.331 56.100 -0.079 0.000 0.976 76 R CB -0.774 29.500 30.300 -0.042 0.000 0.870 76 R HN 0.610 nan 8.270 nan 0.000 0.445 77 G N 0.919 109.675 108.800 -0.073 0.000 2.421 77 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.216 77 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.216 77 G C 1.408 176.257 174.900 -0.086 0.000 1.171 77 G CA 0.645 45.706 45.100 -0.065 0.000 0.775 77 G HN 0.178 nan 8.290 nan 0.000 0.543 78 I N 0.472 120.963 120.570 -0.132 0.000 2.163 78 I HA -0.159 4.011 4.170 -0.001 0.000 0.243 78 I C 2.559 178.575 176.117 -0.167 0.000 1.085 78 I CA 0.879 62.078 61.300 -0.169 0.000 1.347 78 I CB -0.140 37.663 38.000 -0.328 0.000 1.044 78 I HN 0.127 nan 8.210 nan 0.000 0.408 79 L N -0.060 121.043 121.223 -0.200 0.000 2.376 79 L HA -0.090 4.249 4.340 -0.001 0.000 0.219 79 L C 2.279 179.107 176.870 -0.070 0.000 1.133 79 L CA 0.827 55.581 54.840 -0.142 0.000 0.816 79 L CB -0.449 41.526 42.059 -0.139 0.000 0.933 79 L HN 0.195 nan 8.230 nan 0.000 0.449 80 R N -0.753 119.709 120.500 -0.063 0.000 2.290 80 R HA 0.086 4.425 4.340 -0.001 0.000 0.197 80 R C 0.583 176.867 176.300 -0.028 0.000 0.913 80 R CA -0.131 55.947 56.100 -0.037 0.000 1.040 80 R CB -0.023 30.257 30.300 -0.034 0.000 0.992 80 R HN 0.181 nan 8.270 nan 0.000 0.500 81 N N 1.232 119.913 118.700 -0.033 0.000 2.408 81 N HA 0.097 4.836 4.740 -0.001 0.000 0.257 81 N C 0.521 176.028 175.510 -0.006 0.000 1.064 81 N CA 0.070 53.109 53.050 -0.018 0.000 0.952 81 N CB 1.683 40.158 38.487 -0.020 0.000 1.093 81 N HN 0.048 nan 8.380 nan 0.000 0.490 82 A N 4.444 127.264 122.820 -0.001 0.000 2.019 82 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 82 A C 1.848 179.439 177.584 0.012 0.000 1.164 82 A CA 1.453 53.494 52.037 0.006 0.000 0.644 82 A CB -0.010 18.992 19.000 0.004 0.000 0.805 82 A HN 0.697 nan 8.150 nan 0.000 0.449 83 K N -0.604 119.803 120.400 0.012 0.000 2.262 83 K HA 0.260 4.579 4.320 -0.001 0.000 0.200 83 K C 1.590 178.207 176.600 0.029 0.000 1.049 83 K CA 0.568 56.867 56.287 0.019 0.000 0.979 83 K CB -0.096 32.415 32.500 0.019 0.000 0.773 83 K HN 0.474 nan 8.250 nan 0.000 0.474 84 L N 0.235 121.473 121.223 0.026 0.000 2.202 84 L HA 0.068 4.408 4.340 -0.001 0.000 0.205 84 L C 2.336 179.251 176.870 0.075 0.000 1.083 84 L CA 0.615 55.481 54.840 0.044 0.000 0.790 84 L CB -0.276 41.794 42.059 0.019 0.000 0.942 84 L HN 0.077 nan 8.230 nan 0.000 0.452 85 K N 0.843 121.272 120.400 0.047 0.000 2.074 85 K HA -0.181 4.139 4.320 -0.001 0.000 0.209 85 K C -0.601 176.077 176.600 0.129 0.000 1.048 85 K CA 1.699 58.030 56.287 0.073 0.000 0.926 85 K CB -0.723 31.795 32.500 0.031 0.000 0.713 85 K HN 0.178 nan 8.250 nan 0.000 0.444 86 P HA -0.102 nan 4.420 nan 0.000 0.217 86 P C 1.476 178.833 177.300 0.095 0.000 1.150 86 P CA 0.931 64.079 63.100 0.080 0.000 0.832 86 P CB 0.000 31.729 31.700 0.048 0.000 0.787 87 V N -0.957 119.020 119.914 0.106 0.000 2.307 87 V HA -0.255 3.864 4.120 -0.001 0.000 0.245 87 V C 2.493 178.678 176.094 0.150 0.000 1.045 87 V CA 1.706 64.071 62.300 0.109 0.000 1.024 87 V CB -1.593 30.289 31.823 0.098 0.000 0.651 87 V HN -0.006 nan 8.190 nan 0.000 0.449 88 Y N 1.349 121.682 120.300 0.055 0.000 2.165 88 Y HA -0.269 4.279 4.550 -0.003 0.000 0.286 88 Y C 2.370 178.303 175.900 0.055 0.000 1.155 88 Y CA 2.088 60.224 58.100 0.060 0.000 1.164 88 Y CB -0.212 38.273 38.460 0.042 0.000 0.978 88 Y HN 0.290 nan 8.280 nan 0.000 0.513 89 D N -0.808 119.702 120.400 0.184 0.000 2.178 89 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 89 D C 2.390 178.703 176.300 0.022 0.000 0.974 89 D CA 1.553 55.610 54.000 0.095 0.000 0.841 89 D CB -0.363 40.505 40.800 0.114 0.000 0.953 89 D HN 0.497 nan 8.370 nan 0.000 0.478 90 S N -0.528 115.195 115.700 0.039 0.000 2.481 90 S HA -0.010 4.459 4.470 -0.001 0.000 0.231 90 S C 1.099 175.726 174.600 0.046 0.000 0.996 90 S CA 0.007 58.230 58.200 0.039 0.000 0.942 90 S CB -0.209 63.021 63.200 0.050 0.000 0.768 90 S HN 0.098 nan 8.310 nan 0.000 0.520 91 L N 2.978 124.204 121.223 0.005 0.000 2.439 91 L HA 0.328 4.668 4.340 -0.001 0.000 0.261 91 L C 0.707 177.538 176.870 -0.065 0.000 1.153 91 L CA -0.831 54.017 54.840 0.014 0.000 0.808 91 L CB 0.394 42.437 42.059 -0.026 0.000 1.126 91 L HN 0.395 nan 8.230 nan 0.000 0.460 92 D N 1.004 121.372 120.400 -0.053 0.000 2.371 92 D HA 0.072 4.711 4.640 -0.001 0.000 0.242 92 D C 0.748 176.951 176.300 -0.162 0.000 1.218 92 D CA -0.089 53.852 54.000 -0.098 0.000 0.945 92 D CB 1.388 42.126 40.800 -0.104 0.000 1.137 92 D HN 0.577 nan 8.370 nan 0.000 0.464 93 A N 0.859 123.599 122.820 -0.134 0.000 1.940 93 A HA -0.113 4.207 4.320 -0.001 0.000 0.219 93 A C 2.375 179.854 177.584 -0.173 0.000 1.176 93 A CA 1.480 53.446 52.037 -0.120 0.000 0.631 93 A CB -0.863 18.116 19.000 -0.035 0.000 0.814 93 A HN 0.452 nan 8.150 nan 0.000 0.446 94 V N -0.057 119.685 119.914 -0.287 0.000 2.261 94 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 94 V C 2.612 178.381 176.094 -0.542 0.000 1.047 94 V CA 2.266 64.224 62.300 -0.570 0.000 1.015 94 V CB -0.824 30.537 31.823 -0.769 0.000 0.642 94 V HN 0.536 nan 8.190 nan 0.000 0.446 95 R N -0.329 119.922 120.500 -0.416 0.000 2.120 95 R HA -0.106 4.233 4.340 -0.001 0.000 0.234 95 R C 2.517 178.683 176.300 -0.224 0.000 1.123 95 R CA 1.217 57.111 56.100 -0.342 0.000 0.975 95 R CB -0.352 29.842 30.300 -0.176 0.000 0.866 95 R HN 0.477 nan 8.270 nan 0.000 0.446 96 R N 0.381 120.754 120.500 -0.212 0.000 2.091 96 R HA -0.128 4.211 4.340 -0.001 0.000 0.238 96 R C 2.337 178.611 176.300 -0.043 0.000 1.136 96 R CA 1.498 57.484 56.100 -0.190 0.000 0.959 96 R CB -0.393 29.655 30.300 -0.420 0.000 0.856 96 R HN 0.219 nan 8.270 nan 0.000 0.437 97 A N 1.156 123.912 122.820 -0.106 0.000 1.933 97 A HA -0.129 4.190 4.320 -0.001 0.000 0.218 97 A C 2.370 179.873 177.584 -0.135 0.000 1.175 97 A CA 1.677 53.684 52.037 -0.050 0.000 0.628 97 A CB -0.615 18.436 19.000 0.086 0.000 0.814 97 A HN 0.412 nan 8.150 nan 0.000 0.444 98 A N -0.586 122.025 122.820 -0.349 0.000 1.902 98 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 98 A C 2.128 179.559 177.584 -0.254 0.000 1.181 98 A CA 1.752 53.465 52.037 -0.540 0.000 0.623 98 A CB -0.580 17.499 19.000 -1.535 0.000 0.818 98 A HN 0.654 nan 8.150 nan 0.000 0.443 99 L N -0.200 121.003 121.223 -0.033 0.000 2.093 99 L HA -0.052 4.287 4.340 -0.001 0.000 0.208 99 L C 2.173 179.122 176.870 0.132 0.000 1.085 99 L CA 1.527 56.511 54.840 0.240 0.000 0.755 99 L CB -0.337 41.932 42.059 0.349 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.486 120.148 120.570 0.106 0.000 2.315 100 I HA -0.277 3.892 4.170 -0.001 0.000 0.248 100 I C 2.352 178.512 176.117 0.072 0.000 1.117 100 I CA 1.157 62.504 61.300 0.079 0.000 1.404 100 I CB -0.601 37.428 38.000 0.049 0.000 1.071 100 I HN 0.416 nan 8.210 nan 0.000 0.419 101 N N 1.499 120.217 118.700 0.030 0.000 2.069 101 N HA -0.209 4.530 4.740 -0.001 0.000 0.191 101 N C 1.962 177.543 175.510 0.118 0.000 1.031 101 N CA 1.880 54.962 53.050 0.054 0.000 0.852 101 N CB -0.124 38.386 38.487 0.039 0.000 1.018 101 N HN 0.276 nan 8.380 nan 0.000 0.423 102 M N -0.079 119.549 119.600 0.046 0.000 2.117 102 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 102 M C 2.237 178.509 176.300 -0.046 0.000 1.065 102 M CA 1.044 56.294 55.300 -0.084 0.000 1.114 102 M CB -0.172 32.245 32.600 -0.304 0.000 1.361 102 M HN -0.054 nan 8.290 nan 0.000 0.408 103 V N -0.190 119.733 119.914 0.014 0.000 2.407 103 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 103 V C 2.103 178.245 176.094 0.080 0.000 1.055 103 V CA 1.769 64.081 62.300 0.020 0.000 1.049 103 V CB -0.726 31.107 31.823 0.017 0.000 0.662 103 V HN 0.382 nan 8.190 nan 0.000 0.455 104 F N 0.574 120.518 119.950 -0.009 0.000 2.171 104 F HA -0.237 4.289 4.527 -0.002 0.000 0.300 104 F C 2.546 178.370 175.800 0.040 0.000 1.090 104 F CA 2.350 60.366 58.000 0.026 0.000 1.293 104 F CB -0.111 38.923 39.000 0.056 0.000 1.013 104 F HN 0.135 nan 8.300 nan 0.000 0.486 105 Q N 0.114 120.095 119.800 0.302 0.000 2.062 105 Q HA -0.156 4.184 4.340 -0.001 0.000 0.196 105 Q C 1.903 177.962 176.000 0.098 0.000 0.967 105 Q CA 1.821 57.765 55.803 0.234 0.000 0.832 105 Q CB -0.041 28.866 28.738 0.282 0.000 0.899 105 Q HN 0.631 nan 8.270 nan 0.000 0.442 106 M N -2.465 117.153 119.600 0.031 0.000 2.306 106 M HA 0.417 4.896 4.480 -0.001 0.000 0.292 106 M C 0.327 176.618 176.300 -0.015 0.000 1.018 106 M CA 0.400 55.704 55.300 0.006 0.000 1.007 106 M CB 1.462 34.044 32.600 -0.031 0.000 1.510 106 M HN 0.086 nan 8.290 nan 0.000 0.537 107 G N 1.659 110.439 108.800 -0.033 0.000 2.731 107 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.686 107 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.686 107 G C -0.141 174.742 174.900 -0.029 0.000 1.395 107 G CA -0.009 45.068 45.100 -0.039 0.000 0.870 107 G HN 0.559 nan 8.290 nan 0.000 0.591 108 E N -0.042 120.141 120.200 -0.028 0.000 2.160 108 E HA -0.186 4.164 4.350 -0.001 0.000 0.195 108 E C 2.705 179.302 176.600 -0.005 0.000 0.991 108 E CA 2.038 58.425 56.400 -0.021 0.000 0.810 108 E CB -0.093 29.593 29.700 -0.023 0.000 0.742 108 E HN 0.724 nan 8.360 nan 0.000 0.466 109 T N -0.714 113.838 114.554 -0.003 0.000 2.701 109 T HA -0.102 4.247 4.350 -0.001 0.000 0.263 109 T C 2.021 176.743 174.700 0.037 0.000 1.040 109 T CA 1.043 63.150 62.100 0.012 0.000 1.147 109 T CB -0.833 68.038 68.868 0.004 0.000 0.865 109 T HN 0.283 nan 8.240 nan 0.000 0.426 110 G N 1.190 110.014 108.800 0.040 0.000 2.442 110 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.219 110 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.219 110 G C 1.685 176.671 174.900 0.144 0.000 1.141 110 G CA 0.960 46.114 45.100 0.091 0.000 0.763 110 G HN 0.451 nan 8.290 nan 0.000 0.554 111 V N 1.435 121.369 119.914 0.034 0.000 2.379 111 V HA -0.058 4.061 4.120 -0.001 0.000 0.245 111 V C 3.289 179.450 176.094 0.110 0.000 1.044 111 V CA 1.758 64.049 62.300 -0.015 0.000 1.036 111 V CB -0.817 30.934 31.823 -0.119 0.000 0.664 111 V HN 0.453 nan 8.190 nan 0.000 0.453 112 A N 0.725 123.587 122.820 0.071 0.000 2.076 112 A HA -0.107 4.213 4.320 -0.001 0.000 0.220 112 A C 2.210 179.849 177.584 0.092 0.000 1.160 112 A CA 1.674 53.751 52.037 0.067 0.000 0.653 112 A CB -0.945 18.075 19.000 0.034 0.000 0.801 112 A HN 0.574 nan 8.150 nan 0.000 0.455 113 G N -2.318 106.556 108.800 0.123 0.000 2.848 113 G HA2 0.109 4.068 3.960 -0.001 0.000 0.208 113 G HA3 0.109 4.068 3.960 -0.001 0.000 0.208 113 G C 0.466 175.382 174.900 0.026 0.000 1.152 113 G CA -0.030 45.109 45.100 0.064 0.000 0.789 113 G HN 0.445 nan 8.290 nan 0.000 0.531 114 F N 1.553 121.479 119.950 -0.039 0.000 2.954 114 F HA 0.190 4.716 4.527 -0.002 0.000 0.300 114 F C 2.047 177.824 175.800 -0.038 0.000 1.206 114 F CA -0.407 57.569 58.000 -0.039 0.000 1.345 114 F CB 0.104 39.061 39.000 -0.072 0.000 1.206 114 F HN -0.032 nan 8.300 nan 0.000 0.537 115 T N -0.281 114.309 114.554 0.059 0.000 2.597 115 T HA -0.276 4.073 4.350 -0.001 0.000 0.267 115 T C 2.017 176.730 174.700 0.022 0.000 1.053 115 T CA 1.891 64.010 62.100 0.033 0.000 1.165 115 T CB -0.135 68.733 68.868 0.001 0.000 0.863 115 T HN 0.372 nan 8.240 nan 0.000 0.427 116 N N 0.987 119.689 118.700 0.003 0.000 2.104 116 N HA -0.063 4.676 4.740 -0.001 0.000 0.190 116 N C 2.225 177.742 175.510 0.010 0.000 1.024 116 N CA 1.230 54.278 53.050 -0.003 0.000 0.853 116 N CB -0.626 37.850 38.487 -0.018 0.000 1.008 116 N HN 0.287 nan 8.380 nan 0.000 0.424 117 S N 1.430 117.159 115.700 0.048 0.000 2.359 117 S HA -0.002 4.468 4.470 -0.001 0.000 0.224 117 S C 2.198 176.791 174.600 -0.012 0.000 1.035 117 S CA 0.652 58.878 58.200 0.044 0.000 1.018 117 S CB -0.306 62.980 63.200 0.144 0.000 0.876 117 S HN 0.240 nan 8.310 nan 0.000 0.448 118 L N 0.912 122.141 121.223 0.009 0.000 2.042 118 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 118 L C 2.739 179.596 176.870 -0.021 0.000 1.076 118 L CA 1.479 56.310 54.840 -0.015 0.000 0.749 118 L CB -0.454 41.617 42.059 0.019 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 R N 0.003 120.493 120.500 -0.017 0.000 2.096 119 R HA -0.159 4.180 4.340 -0.001 0.000 0.235 119 R C 2.341 178.607 176.300 -0.058 0.000 1.127 119 R CA 1.421 57.503 56.100 -0.030 0.000 0.968 119 R CB -0.118 30.167 30.300 -0.025 0.000 0.861 119 R HN 0.273 nan 8.270 nan 0.000 0.440 120 M N 0.223 119.787 119.600 -0.060 0.000 2.175 120 M HA -0.156 4.323 4.480 -0.001 0.000 0.264 120 M C 2.099 178.316 176.300 -0.138 0.000 1.063 120 M CA 1.478 56.721 55.300 -0.094 0.000 1.119 120 M CB -0.068 32.494 32.600 -0.063 0.000 1.377 120 M HN 0.193 nan 8.290 nan 0.000 0.415 121 L N -0.547 120.626 121.223 -0.083 0.000 2.083 121 L HA -0.247 4.093 4.340 -0.001 0.000 0.209 121 L C 2.574 179.392 176.870 -0.087 0.000 1.083 121 L CA 1.374 56.197 54.840 -0.029 0.000 0.752 121 L CB -0.643 41.420 42.059 0.007 0.000 0.899 121 L HN 0.403 nan 8.230 nan 0.000 0.433 122 Q N -0.098 119.664 119.800 -0.065 0.000 2.124 122 Q HA -0.233 4.106 4.340 -0.001 0.000 0.202 122 Q C 1.995 177.918 176.000 -0.128 0.000 0.977 122 Q CA 1.374 57.144 55.803 -0.056 0.000 0.850 122 Q CB 0.116 28.838 28.738 -0.027 0.000 0.901 122 Q HN 0.547 nan 8.270 nan 0.000 0.429 123 Q N -0.201 119.492 119.800 -0.179 0.000 2.444 123 Q HA -0.003 4.337 4.340 -0.001 0.000 0.206 123 Q C -0.379 175.393 176.000 -0.381 0.000 0.948 123 Q CA 0.286 55.959 55.803 -0.216 0.000 0.946 123 Q CB 0.422 29.055 28.738 -0.175 0.000 1.027 123 Q HN 0.218 nan 8.270 nan 0.000 0.513 124 K N 0.217 120.219 120.400 -0.663 0.000 3.192 124 K HA -0.185 4.134 4.320 -0.001 0.000 0.278 124 K C -0.657 175.142 176.600 -1.335 0.000 1.164 124 K CA 0.527 55.959 56.287 -1.424 0.000 0.816 124 K CB -1.367 30.614 32.500 -0.865 0.000 1.256 124 K HN 0.251 nan 8.250 nan 0.000 0.497 125 R N 0.378 120.417 120.500 -0.770 0.000 3.171 125 R HA 0.109 4.449 4.340 -0.001 0.000 0.241 125 R C 0.728 176.906 176.300 -0.204 0.000 1.421 125 R CA -0.323 55.530 56.100 -0.411 0.000 1.444 125 R CB -0.165 29.999 30.300 -0.225 0.000 1.247 125 R HN 0.270 nan 8.270 nan 0.000 0.636 126 W N 0.848 122.151 121.300 0.005 0.000 2.354 126 W HA -0.163 4.497 4.660 0.000 0.000 0.315 126 W C 1.308 177.841 176.519 0.024 0.000 1.206 126 W CA 0.442 57.799 57.345 0.020 0.000 1.290 126 W CB -0.072 29.409 29.460 0.036 0.000 1.152 126 W HN 0.369 nan 8.180 nan 0.000 0.489 127 D N 0.304 120.841 120.400 0.229 0.000 2.117 127 D HA -0.166 4.473 4.640 -0.001 0.000 0.197 127 D C 1.775 178.128 176.300 0.089 0.000 0.987 127 D CA 1.602 55.685 54.000 0.139 0.000 0.829 127 D CB -0.531 40.328 40.800 0.098 0.000 0.961 127 D HN 0.278 nan 8.370 nan 0.000 0.460 128 E N 0.347 120.580 120.200 0.055 0.000 2.051 128 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 128 E C 2.117 178.739 176.600 0.037 0.000 0.991 128 E CA 1.080 57.495 56.400 0.025 0.000 0.799 128 E CB -0.099 29.595 29.700 -0.010 0.000 0.748 128 E HN 0.221 nan 8.360 nan 0.000 0.449 129 A N 1.380 124.231 122.820 0.051 0.000 1.908 129 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 129 A C 2.385 180.020 177.584 0.084 0.000 1.181 129 A CA 1.755 53.822 52.037 0.050 0.000 0.627 129 A CB -0.732 18.297 19.000 0.048 0.000 0.818 129 A HN 0.305 nan 8.150 nan 0.000 0.445 130 A N -0.727 122.164 122.820 0.120 0.000 1.908 130 A HA -0.020 4.299 4.320 -0.001 0.000 0.218 130 A C 2.244 179.874 177.584 0.078 0.000 1.181 130 A CA 1.854 53.973 52.037 0.137 0.000 0.627 130 A CB -0.857 18.233 19.000 0.149 0.000 0.818 130 A HN 0.389 nan 8.150 nan 0.000 0.445 131 V N 0.965 120.907 119.914 0.047 0.000 2.379 131 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 131 V C 2.502 178.594 176.094 -0.003 0.000 1.044 131 V CA 1.998 64.298 62.300 0.000 0.000 1.036 131 V CB -0.841 30.983 31.823 0.002 0.000 0.664 131 V HN 0.754 nan 8.190 nan 0.000 0.453 132 N N 0.116 118.833 118.700 0.028 0.000 2.120 132 N HA -0.179 4.560 4.740 -0.001 0.000 0.188 132 N C 1.886 177.455 175.510 0.098 0.000 1.024 132 N CA 1.706 54.778 53.050 0.036 0.000 0.852 132 N CB -0.103 38.407 38.487 0.038 0.000 1.003 132 N HN 0.407 nan 8.380 nan 0.000 0.424 133 M N 0.351 120.060 119.600 0.182 0.000 2.279 133 M HA -0.059 4.420 4.480 -0.001 0.000 0.264 133 M C 2.085 178.594 176.300 0.348 0.000 1.062 133 M CA 1.120 56.661 55.300 0.402 0.000 1.099 133 M CB -0.055 32.824 32.600 0.466 0.000 1.394 133 M HN 0.189 nan 8.290 nan 0.000 0.426 134 A N 0.270 123.100 122.820 0.017 0.000 2.119 134 A HA -0.057 4.262 4.320 -0.001 0.000 0.217 134 A C 1.006 178.412 177.584 -0.297 0.000 1.153 134 A CA 0.817 52.586 52.037 -0.447 0.000 0.692 134 A CB -0.341 18.165 19.000 -0.823 0.000 0.799 134 A HN 0.385 nan 8.150 nan 0.000 0.458 135 K N 1.737 122.096 120.400 -0.069 0.000 2.518 135 K HA 0.272 4.592 4.320 -0.001 0.000 0.244 135 K C -0.592 176.037 176.600 0.048 0.000 1.232 135 K CA 0.168 56.441 56.287 -0.022 0.000 1.189 135 K CB 0.001 32.482 32.500 -0.031 0.000 1.737 135 K HN 0.454 nan 8.250 nan 0.000 0.333 136 S N -0.934 114.860 115.700 0.157 0.000 2.579 136 S HA 0.298 4.767 4.470 -0.001 0.000 0.272 136 S C 0.591 175.361 174.600 0.282 0.000 1.141 136 S CA -1.166 57.165 58.200 0.217 0.000 0.843 136 S CB 2.122 65.607 63.200 0.476 0.000 1.122 136 S HN 0.497 nan 8.310 nan 0.000 0.468 137 R N -0.068 120.576 120.500 0.240 0.000 2.081 137 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 137 R C 1.841 178.331 176.300 0.316 0.000 1.131 137 R CA 1.999 58.236 56.100 0.228 0.000 0.960 137 R CB -0.507 29.904 30.300 0.184 0.000 0.856 137 R HN 0.799 nan 8.270 nan 0.000 0.436 138 W N 0.776 122.217 121.300 0.235 0.000 2.302 138 W HA -0.329 4.331 4.660 0.000 0.000 0.320 138 W C 1.901 178.559 176.519 0.231 0.000 1.241 138 W CA 2.067 59.562 57.345 0.249 0.000 1.264 138 W CB -1.009 28.678 29.460 0.379 0.000 1.154 138 W HN 0.231 nan 8.180 nan 0.000 0.483 139 Y N 1.397 121.734 120.300 0.062 0.000 2.200 139 Y HA -0.202 4.347 4.550 -0.001 0.000 0.290 139 Y C 2.209 178.025 175.900 -0.141 0.000 1.137 139 Y CA 2.681 60.623 58.100 -0.264 0.000 1.163 139 Y CB -0.956 37.451 38.460 -0.088 0.000 0.988 139 Y HN 0.003 nan 8.280 nan 0.000 0.518 140 N N -0.490 118.298 118.700 0.146 0.000 2.223 140 N HA -0.179 4.560 4.740 -0.001 0.000 0.185 140 N C 1.642 177.125 175.510 -0.045 0.000 1.016 140 N CA 1.354 54.435 53.050 0.053 0.000 0.863 140 N CB -0.066 38.497 38.487 0.127 0.000 0.983 140 N HN 0.351 nan 8.380 nan 0.000 0.429 141 Q N -0.579 119.210 119.800 -0.018 0.000 2.123 141 Q HA 0.066 4.406 4.340 -0.001 0.000 0.196 141 Q C 0.514 176.463 176.000 -0.085 0.000 0.958 141 Q CA 1.077 56.867 55.803 -0.022 0.000 0.841 141 Q CB -0.002 28.764 28.738 0.046 0.000 0.915 141 Q HN 0.438 nan 8.270 nan 0.000 0.455 142 T N -1.926 112.532 114.554 -0.160 0.000 3.410 142 T HA 0.305 4.654 4.350 -0.001 0.000 0.328 142 T C -2.317 172.148 174.700 -0.392 0.000 1.567 142 T CA -1.617 60.364 62.100 -0.198 0.000 1.626 142 T CB 1.341 70.157 68.868 -0.086 0.000 0.939 142 T HN -0.103 nan 8.240 nan 0.000 0.656 143 P HA -0.092 nan 4.420 nan 0.000 0.215 143 P C 1.277 178.282 177.300 -0.491 0.000 1.157 143 P CA 1.145 63.830 63.100 -0.691 0.000 0.863 143 P CB 0.195 31.538 31.700 -0.596 0.000 0.787 144 N N -0.316 118.205 118.700 -0.299 0.000 2.120 144 N HA -0.138 4.602 4.740 -0.001 0.000 0.188 144 N C 2.004 177.401 175.510 -0.190 0.000 1.024 144 N CA 0.913 53.836 53.050 -0.211 0.000 0.852 144 N CB -0.738 37.662 38.487 -0.144 0.000 1.003 144 N HN 0.193 nan 8.380 nan 0.000 0.424 145 R N 0.872 121.271 120.500 -0.169 0.000 2.062 145 R HA 0.019 4.358 4.340 -0.001 0.000 0.231 145 R C 2.026 178.252 176.300 -0.124 0.000 1.136 145 R CA 1.303 57.352 56.100 -0.085 0.000 0.948 145 R CB -0.275 30.031 30.300 0.010 0.000 0.845 145 R HN 0.151 nan 8.270 nan 0.000 0.430 146 A N 1.543 124.128 122.820 -0.391 0.000 1.917 146 A HA -0.231 4.088 4.320 -0.001 0.000 0.219 146 A C 2.030 179.451 177.584 -0.272 0.000 1.182 146 A CA 1.923 53.520 52.037 -0.734 0.000 0.633 146 A CB -0.422 17.722 19.000 -1.427 0.000 0.819 146 A HN 0.396 nan 8.150 nan 0.000 0.448 147 K N -0.728 119.551 120.400 -0.201 0.000 2.063 147 K HA -0.156 4.164 4.320 -0.001 0.000 0.208 147 K C 2.314 178.902 176.600 -0.019 0.000 1.048 147 K CA 1.604 57.870 56.287 -0.036 0.000 0.928 147 K CB -0.212 32.255 32.500 -0.055 0.000 0.713 147 K HN 0.429 nan 8.250 nan 0.000 0.442 148 R N 0.408 120.859 120.500 -0.081 0.000 2.081 148 R HA -0.102 4.238 4.340 -0.001 0.000 0.235 148 R C 2.314 178.653 176.300 0.065 0.000 1.131 148 R CA 1.332 57.351 56.100 -0.134 0.000 0.960 148 R CB -0.417 29.645 30.300 -0.397 0.000 0.856 148 R HN 0.026 nan 8.270 nan 0.000 0.436 149 V N 1.236 121.259 119.914 0.182 0.000 2.358 149 V HA -0.208 3.911 4.120 -0.001 0.000 0.246 149 V C 2.239 178.480 176.094 0.246 0.000 1.047 149 V CA 1.570 64.019 62.300 0.249 0.000 1.035 149 V CB -0.351 31.744 31.823 0.453 0.000 0.658 149 V HN 0.263 nan 8.190 nan 0.000 0.452 150 I N 0.043 120.822 120.570 0.348 0.000 2.226 150 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 150 I C 2.546 178.810 176.117 0.244 0.000 1.100 150 I CA 1.843 63.379 61.300 0.394 0.000 1.374 150 I CB -0.568 37.621 38.000 0.315 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N -0.103 114.529 114.554 0.129 0.000 2.833 151 T HA -0.166 4.183 4.350 -0.001 0.000 0.269 151 T C 1.868 176.577 174.700 0.015 0.000 1.054 151 T CA 1.920 64.059 62.100 0.065 0.000 1.135 151 T CB -0.292 68.590 68.868 0.023 0.000 0.869 151 T HN 0.383 nan 8.240 nan 0.000 0.466 152 T N 1.319 115.866 114.554 -0.011 0.000 2.777 152 T HA 0.020 4.369 4.350 -0.001 0.000 0.266 152 T C 1.572 176.122 174.700 -0.250 0.000 1.040 152 T CA 0.994 62.994 62.100 -0.166 0.000 1.141 152 T CB -0.474 68.281 68.868 -0.188 0.000 0.868 152 T HN 0.394 nan 8.240 nan 0.000 0.444 153 F N 0.922 120.816 119.950 -0.094 0.000 2.186 153 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 153 F C 2.765 178.431 175.800 -0.224 0.000 1.090 153 F CA 0.734 58.645 58.000 -0.149 0.000 1.307 153 F CB -0.086 38.931 39.000 0.028 0.000 1.019 153 F HN -0.054 nan 8.300 nan 0.000 0.489 154 R N 0.154 120.725 120.500 0.120 0.000 2.075 154 R HA -0.147 4.192 4.340 -0.001 0.000 0.232 154 R C 2.145 178.378 176.300 -0.112 0.000 1.126 154 R CA 2.018 58.162 56.100 0.074 0.000 0.963 154 R CB -0.371 29.997 30.300 0.114 0.000 0.858 154 R HN 0.358 nan 8.270 nan 0.000 0.435 155 T N -4.582 109.875 114.554 -0.162 0.000 3.040 155 T HA 0.183 4.532 4.350 -0.001 0.000 0.252 155 T C 1.312 175.825 174.700 -0.312 0.000 1.064 155 T CA 0.519 62.505 62.100 -0.191 0.000 1.110 155 T CB 0.606 69.407 68.868 -0.113 0.000 0.921 155 T HN 0.366 nan 8.240 nan 0.000 0.480 156 G N 1.926 110.478 108.800 -0.414 0.000 2.179 156 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.257 156 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.257 156 G C 0.244 174.900 174.900 -0.408 0.000 1.010 156 G CA 0.838 45.659 45.100 -0.465 0.000 0.736 156 G HN 1.218 nan 8.290 nan 0.000 0.513 157 T N -4.716 109.630 114.554 -0.347 0.000 2.883 157 T HA 0.596 4.945 4.350 -0.001 0.000 0.284 157 T C 0.453 174.958 174.700 -0.325 0.000 1.041 157 T CA -0.467 61.453 62.100 -0.301 0.000 1.007 157 T CB 1.340 70.144 68.868 -0.106 0.000 1.220 157 T HN 0.281 nan 8.240 nan 0.000 0.552 158 W N 0.176 121.477 121.300 0.001 0.000 3.330 158 W HA 0.251 4.911 4.660 -0.000 0.000 0.348 158 W C 0.921 177.501 176.519 0.102 0.000 1.205 158 W CA -0.581 56.803 57.345 0.065 0.000 1.841 158 W CB 0.126 29.606 29.460 0.033 0.000 1.084 158 W HN 0.715 nan 8.180 nan 0.000 0.665 159 D N 0.809 121.331 120.400 0.204 0.000 2.190 159 D HA -0.209 4.430 4.640 -0.001 0.000 0.200 159 D C 2.175 178.539 176.300 0.107 0.000 0.992 159 D CA 1.589 55.672 54.000 0.138 0.000 0.854 159 D CB -0.463 40.374 40.800 0.063 0.000 0.936 159 D HN 0.214 nan 8.370 nan 0.000 0.462 160 A N -0.517 122.357 122.820 0.090 0.000 2.168 160 A HA -0.118 4.201 4.320 -0.001 0.000 0.215 160 A C 1.187 178.632 177.584 -0.231 0.000 1.152 160 A CA 0.621 52.605 52.037 -0.088 0.000 0.716 160 A CB -0.509 18.391 19.000 -0.167 0.000 0.794 160 A HN 0.265 nan 8.150 nan 0.000 0.465 161 Y N -0.199 120.166 120.300 0.109 0.000 2.485 161 Y HA 0.246 4.795 4.550 -0.001 0.000 0.260 161 Y C 0.937 176.863 175.900 0.042 0.000 1.173 161 Y CA -0.077 58.072 58.100 0.082 0.000 1.252 161 Y CB 0.281 38.810 38.460 0.115 0.000 1.123 161 Y HN 0.131 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.481 120.400 0.136 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.336 56.287 0.081 0.000 0.838 162 K CB 0.000 32.550 32.500 0.084 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543