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 1l59_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGENG 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 0.000 175.716 176.300 -0.973 0.000 1.140 1 M CA 0.000 54.750 55.300 -0.917 0.000 0.988 1 M CB 0.000 31.689 32.600 -1.518 0.000 1.302 2 N N 2.436 120.694 118.700 -0.736 0.000 2.972 2 N HA 0.536 5.275 4.740 -0.001 0.000 0.262 2 N C -0.006 175.355 175.510 -0.249 0.000 1.478 2 N CA -0.788 52.062 53.050 -0.333 0.000 0.841 2 N CB 0.347 38.800 38.487 -0.057 0.000 1.512 2 N HN 0.569 nan 8.380 nan 0.000 0.548 3 I N -0.357 120.186 120.570 -0.046 0.000 2.208 3 I HA -0.052 4.117 4.170 -0.001 0.000 0.245 3 I C 1.186 177.168 176.117 -0.225 0.000 1.097 3 I CA 1.460 62.676 61.300 -0.139 0.000 1.363 3 I CB -0.474 37.415 38.000 -0.185 0.000 1.051 3 I HN 0.598 nan 8.210 nan 0.000 0.413 4 F N 1.001 120.882 119.950 -0.115 0.000 2.075 4 F HA -0.200 4.326 4.527 -0.001 0.000 0.297 4 F C 2.524 178.367 175.800 0.071 0.000 1.113 4 F CA 2.006 59.995 58.000 -0.018 0.000 1.218 4 F CB -0.816 38.157 39.000 -0.045 0.000 0.984 4 F HN 0.115 nan 8.300 nan 0.000 0.472 5 E N -0.213 120.048 120.200 0.102 0.000 2.106 5 E HA -0.246 4.104 4.350 -0.001 0.000 0.192 5 E C 2.206 178.745 176.600 -0.103 0.000 0.984 5 E CA 1.230 57.618 56.400 -0.020 0.000 0.806 5 E CB -0.283 29.336 29.700 -0.136 0.000 0.750 5 E HN 0.425 nan 8.360 nan 0.000 0.458 6 M N 0.718 120.178 119.600 -0.234 0.000 2.067 6 M HA -0.186 4.293 4.480 -0.001 0.000 0.260 6 M C 2.120 178.317 176.300 -0.172 0.000 1.069 6 M CA 1.568 56.638 55.300 -0.383 0.000 1.117 6 M CB -0.025 32.292 32.600 -0.471 0.000 1.334 6 M HN 0.131 nan 8.290 nan 0.000 0.407 7 L N -0.218 120.939 121.223 -0.111 0.000 2.201 7 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 7 L C 2.596 179.409 176.870 -0.095 0.000 1.105 7 L CA 0.985 55.762 54.840 -0.105 0.000 0.775 7 L CB -0.563 41.376 42.059 -0.201 0.000 0.913 7 L HN 0.350 nan 8.230 nan 0.000 0.440 8 R N 0.757 121.227 120.500 -0.050 0.000 2.096 8 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 8 R C 2.005 178.268 176.300 -0.062 0.000 1.127 8 R CA 1.551 57.568 56.100 -0.137 0.000 0.968 8 R CB -0.395 29.869 30.300 -0.060 0.000 0.861 8 R HN 0.267 nan 8.270 nan 0.000 0.440 9 I N 0.338 120.911 120.570 0.006 0.000 2.286 9 I HA -0.204 3.965 4.170 -0.001 0.000 0.245 9 I C 1.397 177.566 176.117 0.086 0.000 1.104 9 I CA 1.402 62.742 61.300 0.067 0.000 1.397 9 I CB -0.210 37.892 38.000 0.170 0.000 1.072 9 I HN 0.184 nan 8.210 nan 0.000 0.417 10 D N 0.359 120.831 120.400 0.119 0.000 2.183 10 D HA -0.127 4.512 4.640 -0.001 0.000 0.203 10 D C 2.054 178.405 176.300 0.084 0.000 0.969 10 D CA 1.065 55.142 54.000 0.129 0.000 0.842 10 D CB 0.007 40.917 40.800 0.183 0.000 0.957 10 D HN 0.333 nan 8.370 nan 0.000 0.484 11 E N -0.139 120.085 120.200 0.041 0.000 2.340 11 E HA 0.226 4.576 4.350 -0.001 0.000 0.198 11 E C 1.386 177.991 176.600 0.008 0.000 0.961 11 E CA 0.523 56.960 56.400 0.062 0.000 0.905 11 E CB 0.747 30.488 29.700 0.069 0.000 0.884 11 E HN 0.180 nan 8.360 nan 0.000 0.491 12 G N 1.638 110.408 108.800 -0.049 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 -0.942 173.894 174.900 -0.107 0.000 1.364 12 G CA -0.109 44.942 45.100 -0.081 0.000 0.866 12 G HN 0.189 nan 8.290 nan 0.000 0.555 13 L N -0.199 120.959 121.223 -0.110 0.000 2.438 13 L HA 0.883 5.222 4.340 -0.001 0.000 0.270 13 L C -0.161 176.654 176.870 -0.092 0.000 0.972 13 L CA -0.677 54.111 54.840 -0.087 0.000 0.831 13 L CB 1.789 43.803 42.059 -0.076 0.000 1.273 13 L HN 0.813 nan 8.230 nan 0.000 0.405 14 R N 5.409 125.877 120.500 -0.053 0.000 2.575 14 R HA 0.490 4.829 4.340 -0.001 0.000 0.293 14 R C -0.059 176.285 176.300 0.073 0.000 0.983 14 R CA -0.702 55.365 56.100 -0.055 0.000 0.887 14 R CB 1.902 32.042 30.300 -0.268 0.000 1.184 14 R HN 0.720 nan 8.270 nan 0.000 0.445 15 L N 1.429 122.683 121.223 0.051 0.000 2.592 15 L HA 0.185 4.524 4.340 -0.001 0.000 0.227 15 L C 0.374 177.297 176.870 0.088 0.000 1.127 15 L CA 0.392 55.273 54.840 0.067 0.000 0.884 15 L CB -0.132 41.949 42.059 0.036 0.000 1.065 15 L HN 0.349 nan 8.230 nan 0.000 0.457 16 K N 0.700 121.173 120.400 0.122 0.000 2.371 16 K HA 0.439 4.758 4.320 -0.001 0.000 0.251 16 K C -0.344 176.383 176.600 0.211 0.000 0.934 16 K CA -0.579 55.783 56.287 0.126 0.000 0.798 16 K CB 1.523 34.078 32.500 0.091 0.000 1.204 16 K HN -0.114 nan 8.250 nan 0.000 0.427 17 I N 5.371 126.031 120.570 0.149 0.000 2.906 17 I HA -0.059 4.110 4.170 -0.001 0.000 0.302 17 I C -0.111 176.160 176.117 0.256 0.000 1.220 17 I CA 0.663 62.052 61.300 0.149 0.000 1.441 17 I CB -0.260 37.761 38.000 0.035 0.000 1.336 17 I HN 0.649 nan 8.210 nan 0.000 0.565 18 Y N 4.397 124.799 120.300 0.169 0.000 2.669 18 Y HA 0.655 5.205 4.550 -0.001 0.000 0.335 18 Y C -1.021 174.985 175.900 0.178 0.000 1.116 18 Y CA -1.550 56.642 58.100 0.154 0.000 1.081 18 Y CB 0.999 39.513 38.460 0.090 0.000 1.297 18 Y HN 0.237 nan 8.280 nan 0.000 0.484 19 K N 2.330 122.821 120.400 0.152 0.000 2.185 19 K HA 0.183 4.502 4.320 -0.001 0.000 0.269 19 K C -0.895 175.741 176.600 0.060 0.000 0.987 19 K CA -0.819 55.443 56.287 -0.042 0.000 0.865 19 K CB 1.099 33.542 32.500 -0.094 0.000 1.090 19 K HN 0.840 nan 8.250 nan 0.000 0.450 20 D N 0.950 121.312 120.400 -0.062 0.000 2.380 20 D HA -0.088 4.552 4.640 -0.001 0.000 0.254 20 D C 1.191 177.507 176.300 0.026 0.000 1.288 20 D CA -0.086 53.955 54.000 0.069 0.000 1.008 20 D CB 0.136 40.972 40.800 0.060 0.000 1.099 20 D HN 0.570 nan 8.370 nan 0.000 0.537 21 T N -2.772 111.810 114.554 0.047 0.000 2.881 21 T HA -0.154 4.195 4.350 -0.001 0.000 0.270 21 T C 1.107 175.759 174.700 -0.080 0.000 1.068 21 T CA 0.992 63.093 62.100 0.002 0.000 1.131 21 T CB -0.249 68.638 68.868 0.031 0.000 0.871 21 T HN 0.399 nan 8.240 nan 0.000 0.479 22 E N 0.903 121.006 120.200 -0.161 0.000 2.489 22 E HA 0.230 4.580 4.350 -0.001 0.000 0.193 22 E C 1.646 177.890 176.600 -0.593 0.000 1.057 22 E CA 0.594 56.780 56.400 -0.357 0.000 0.866 22 E CB 0.026 29.471 29.700 -0.425 0.000 0.916 22 E HN 0.768 nan 8.360 nan 0.000 0.500 23 G N 1.068 109.609 108.800 -0.431 0.000 2.141 23 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.242 23 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.242 23 G C -0.122 174.485 174.900 -0.488 0.000 0.982 23 G CA 0.013 44.866 45.100 -0.411 0.000 0.662 23 G HN 0.272 nan 8.290 nan 0.000 0.527 24 Y N -0.692 119.485 120.300 -0.205 0.000 2.352 24 Y HA 0.571 5.120 4.550 -0.001 0.000 0.326 24 Y C 0.979 176.706 175.900 -0.289 0.000 1.166 24 Y CA -1.371 56.573 58.100 -0.259 0.000 1.182 24 Y CB 0.814 39.191 38.460 -0.137 0.000 1.216 24 Y HN 0.155 nan 8.280 nan 0.000 0.474 25 Y N 1.903 122.247 120.300 0.073 0.000 2.677 25 Y HA 0.104 4.653 4.550 -0.001 0.000 0.335 25 Y C 0.453 176.267 175.900 -0.143 0.000 1.162 25 Y CA 0.324 58.388 58.100 -0.059 0.000 1.483 25 Y CB 0.240 38.689 38.460 -0.019 0.000 1.209 25 Y HN 0.557 nan 8.280 nan 0.000 0.528 26 T N 4.820 119.273 114.554 -0.168 0.000 2.865 26 T HA 0.686 5.035 4.350 -0.001 0.000 0.294 26 T C -1.189 173.321 174.700 -0.317 0.000 1.119 26 T CA -0.749 61.164 62.100 -0.311 0.000 1.007 26 T CB 2.143 70.661 68.868 -0.584 0.000 1.225 26 T HN 0.522 nan 8.240 nan 0.000 0.515 27 I N -0.575 119.985 120.570 -0.017 0.000 3.093 27 I HA 0.550 4.720 4.170 -0.001 0.000 0.308 27 I C 0.547 176.859 176.117 0.324 0.000 1.303 27 I CA 0.240 61.671 61.300 0.218 0.000 0.975 27 I CB 1.618 39.717 38.000 0.164 0.000 1.286 27 I HN 0.906 nan 8.210 nan 0.000 0.459 28 G N 4.545 113.525 108.800 0.300 0.000 2.556 28 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.283 28 G C -0.118 174.886 174.900 0.173 0.000 1.177 28 G CA 0.369 45.586 45.100 0.194 0.000 0.978 28 G HN 0.706 nan 8.290 nan 0.000 0.554 29 I N 2.731 123.364 120.570 0.105 0.000 2.325 29 I HA 0.480 4.650 4.170 -0.001 0.000 0.285 29 I C 1.424 177.678 176.117 0.229 0.000 1.128 29 I CA 0.948 62.225 61.300 -0.038 0.000 1.261 29 I CB 0.209 37.841 38.000 -0.614 0.000 1.529 29 I HN 1.805 nan 8.210 nan 0.000 0.557 30 G N 2.389 111.388 108.800 0.333 0.000 2.160 30 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.251 30 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.251 30 G C 0.220 175.292 174.900 0.287 0.000 1.008 30 G CA -0.035 45.304 45.100 0.397 0.000 0.724 30 G HN 0.713 nan 8.290 nan 0.000 0.514 31 H N -0.144 119.034 119.070 0.180 0.000 3.004 31 H HA 0.499 5.054 4.556 -0.001 0.000 0.267 31 H C 0.828 176.160 175.328 0.006 0.000 1.165 31 H CA -0.741 55.353 56.048 0.076 0.000 1.450 31 H CB 0.221 30.047 29.762 0.106 0.000 1.488 31 H HN 0.375 nan 8.280 nan 0.000 0.478 32 L N 5.404 126.386 121.223 -0.403 0.000 2.540 32 L HA -0.011 4.328 4.340 -0.001 0.000 0.276 32 L C -0.112 176.561 176.870 -0.328 0.000 1.212 32 L CA 0.627 55.290 54.840 -0.296 0.000 0.893 32 L CB 0.231 42.139 42.059 -0.251 0.000 1.138 32 L HN 0.857 nan 8.230 nan 0.000 0.491 33 L N 2.986 124.143 121.223 -0.111 0.000 2.269 33 L HA 0.266 4.606 4.340 -0.001 0.000 0.200 33 L C 0.831 177.677 176.870 -0.039 0.000 1.069 33 L CA 0.714 55.538 54.840 -0.027 0.000 0.804 33 L CB -0.025 42.068 42.059 0.058 0.000 0.987 33 L HN 0.790 nan 8.230 nan 0.000 0.468 34 T N -1.775 112.764 114.554 -0.025 0.000 2.886 34 T HA 0.230 4.579 4.350 -0.001 0.000 0.330 34 T C -0.441 174.187 174.700 -0.120 0.000 1.488 34 T CA -0.633 61.437 62.100 -0.050 0.000 1.054 34 T CB 1.583 70.466 68.868 0.026 0.000 1.348 34 T HN -0.005 nan 8.240 nan 0.000 0.489 35 K N 1.112 121.364 120.400 -0.246 0.000 2.404 35 K HA 0.202 4.521 4.320 -0.001 0.000 0.194 35 K C 0.915 177.476 176.600 -0.064 0.000 1.023 35 K CA -0.094 55.922 56.287 -0.453 0.000 1.094 35 K CB 0.401 32.469 32.500 -0.721 0.000 0.841 35 K HN 0.489 nan 8.250 nan 0.000 0.523 36 S N 1.762 117.473 115.700 0.020 0.000 2.576 36 S HA 0.123 4.592 4.470 -0.001 0.000 0.276 36 S C -1.813 172.902 174.600 0.191 0.000 1.339 36 S CA -1.296 56.957 58.200 0.089 0.000 1.039 36 S CB 0.813 64.052 63.200 0.065 0.000 0.902 36 S HN -0.100 nan 8.310 nan 0.000 0.516 37 P HA 0.089 nan 4.420 nan 0.000 0.233 37 P C 0.167 177.655 177.300 0.313 0.000 1.167 37 P CA 0.294 63.507 63.100 0.190 0.000 0.770 37 P CB -0.022 31.741 31.700 0.106 0.000 0.837 38 S N 0.335 116.172 115.700 0.228 0.000 2.474 38 S HA 0.153 4.622 4.470 -0.001 0.000 0.276 38 S C 1.063 175.680 174.600 0.028 0.000 1.227 38 S CA -0.669 57.615 58.200 0.139 0.000 1.050 38 S CB 0.018 63.255 63.200 0.061 0.000 0.939 38 S HN -0.117 nan 8.310 nan 0.000 0.490 39 L N 5.904 127.062 121.223 -0.109 0.000 2.265 39 L HA 0.029 4.368 4.340 -0.001 0.000 0.215 39 L C 1.768 178.473 176.870 -0.276 0.000 1.117 39 L CA 1.722 56.286 54.840 -0.461 0.000 0.782 39 L CB -0.534 41.330 42.059 -0.324 0.000 0.914 39 L HN 0.670 nan 8.230 nan 0.000 0.441 40 N N -0.195 118.428 118.700 -0.129 0.000 2.290 40 N HA -0.004 4.735 4.740 -0.001 0.000 0.179 40 N C 1.825 177.292 175.510 -0.071 0.000 1.016 40 N CA 1.171 54.169 53.050 -0.085 0.000 0.871 40 N CB -0.140 38.321 38.487 -0.043 0.000 0.987 40 N HN 0.473 nan 8.380 nan 0.000 0.431 41 A N 1.141 123.930 122.820 -0.051 0.000 1.972 41 A HA 0.017 4.336 4.320 -0.001 0.000 0.219 41 A C 2.332 179.891 177.584 -0.043 0.000 1.169 41 A CA 1.752 53.773 52.037 -0.026 0.000 0.635 41 A CB -0.508 18.497 19.000 0.008 0.000 0.810 41 A HN 0.308 nan 8.150 nan 0.000 0.446 42 A N -0.144 122.612 122.820 -0.105 0.000 1.897 42 A HA -0.096 4.224 4.320 -0.001 0.000 0.215 42 A C 2.088 179.610 177.584 -0.104 0.000 1.181 42 A CA 1.664 53.622 52.037 -0.131 0.000 0.620 42 A CB -0.365 18.410 19.000 -0.374 0.000 0.821 42 A HN 0.510 nan 8.150 nan 0.000 0.443 43 K N -0.358 119.967 120.400 -0.125 0.000 2.148 43 K HA -0.073 4.247 4.320 -0.001 0.000 0.204 43 K C 2.379 178.954 176.600 -0.041 0.000 1.050 43 K CA 1.210 57.451 56.287 -0.076 0.000 0.942 43 K CB -0.159 32.296 32.500 -0.076 0.000 0.724 43 K HN 0.424 nan 8.250 nan 0.000 0.446 44 S N 0.874 116.551 115.700 -0.038 0.000 2.355 44 S HA -0.139 4.330 4.470 -0.001 0.000 0.222 44 S C 1.795 176.390 174.600 -0.008 0.000 1.031 44 S CA 1.140 59.328 58.200 -0.020 0.000 0.993 44 S CB -0.036 63.153 63.200 -0.019 0.000 0.859 44 S HN 0.200 nan 8.310 nan 0.000 0.453 45 E N 0.895 121.093 120.200 -0.004 0.000 2.051 45 E HA -0.115 4.234 4.350 -0.001 0.000 0.192 45 E C 2.124 178.741 176.600 0.028 0.000 0.991 45 E CA 0.827 57.236 56.400 0.015 0.000 0.799 45 E CB -0.706 29.006 29.700 0.020 0.000 0.748 45 E HN 0.427 nan 8.360 nan 0.000 0.449 46 L N 2.182 123.417 121.223 0.020 0.000 1.990 46 L HA -0.219 4.120 4.340 -0.001 0.000 0.213 46 L C 1.600 178.476 176.870 0.010 0.000 1.072 46 L CA 2.031 56.886 54.840 0.024 0.000 0.755 46 L CB -0.607 41.459 42.059 0.013 0.000 0.889 46 L HN -0.040 nan 8.230 nan 0.000 0.432 47 D N -0.698 119.703 120.400 0.001 0.000 2.144 47 D HA -0.212 4.428 4.640 -0.001 0.000 0.200 47 D C 2.142 178.442 176.300 0.000 0.000 0.978 47 D CA 1.326 55.325 54.000 -0.001 0.000 0.833 47 D CB -0.076 40.721 40.800 -0.005 0.000 0.961 47 D HN 0.433 nan 8.370 nan 0.000 0.470 48 K N 0.832 121.234 120.400 0.003 0.000 2.057 48 K HA -0.073 4.246 4.320 -0.001 0.000 0.207 48 K C 1.972 178.576 176.600 0.006 0.000 1.049 48 K CA 1.301 57.591 56.287 0.005 0.000 0.931 48 K CB -0.016 32.489 32.500 0.009 0.000 0.714 48 K HN 0.012 nan 8.250 nan 0.000 0.440 49 A N 1.011 123.837 122.820 0.010 0.000 1.898 49 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 49 A C 1.949 179.519 177.584 -0.022 0.000 1.181 49 A CA 1.208 53.243 52.037 -0.003 0.000 0.620 49 A CB -0.328 18.670 19.000 -0.004 0.000 0.819 49 A HN 0.322 nan 8.150 nan 0.000 0.442 50 I N -1.305 119.255 120.570 -0.017 0.000 3.030 50 I HA 0.099 4.268 4.170 -0.001 0.000 0.270 50 I C 1.775 177.888 176.117 -0.007 0.000 1.211 50 I CA 1.272 62.563 61.300 -0.015 0.000 1.479 50 I CB -1.530 36.463 38.000 -0.010 0.000 1.105 50 I HN 0.512 nan 8.210 nan 0.000 0.447 51 G N 2.962 111.759 108.800 -0.004 0.000 2.160 51 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.244 51 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.244 51 G C 0.348 175.247 174.900 -0.002 0.000 1.022 51 G CA 0.537 45.636 45.100 -0.003 0.000 0.741 51 G HN 0.634 nan 8.290 nan 0.000 0.508 52 R N -2.032 118.467 120.500 -0.002 0.000 2.712 52 R HA 0.486 4.825 4.340 -0.001 0.000 0.272 52 R C -1.102 175.197 176.300 -0.002 0.000 1.032 52 R CA -0.930 55.169 56.100 -0.001 0.000 0.874 52 R CB 0.230 30.529 30.300 -0.001 0.000 1.256 52 R HN 0.011 nan 8.270 nan 0.000 0.468 53 N N 0.712 119.411 118.700 -0.002 0.000 2.399 53 N HA 0.045 4.784 4.740 -0.001 0.000 0.259 53 N C 0.517 176.026 175.510 -0.002 0.000 1.160 53 N CA 0.406 53.454 53.050 -0.003 0.000 0.946 53 N CB 1.285 39.770 38.487 -0.003 0.000 1.156 53 N HN 0.675 nan 8.380 nan 0.000 0.489 54 T N -0.292 114.260 114.554 -0.003 0.000 3.037 54 T HA 0.073 4.422 4.350 -0.001 0.000 0.251 54 T C 0.800 175.500 174.700 -0.000 0.000 1.079 54 T CA -0.235 61.865 62.100 0.000 0.000 1.067 54 T CB -0.064 68.806 68.868 0.003 0.000 0.948 54 T HN 0.479 nan 8.240 nan 0.000 0.496 55 N N 1.337 120.034 118.700 -0.006 0.000 2.721 55 N HA -0.179 4.560 4.740 -0.001 0.000 0.249 55 N C 1.022 176.529 175.510 -0.006 0.000 1.072 55 N CA 1.316 54.362 53.050 -0.007 0.000 0.710 55 N CB -1.649 36.835 38.487 -0.004 0.000 0.993 55 N HN 1.084 nan 8.380 nan 0.000 0.547 56 G N -2.886 105.909 108.800 -0.008 0.000 2.168 56 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.263 56 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.263 56 G C -0.014 174.898 174.900 0.020 0.000 0.977 56 G CA 0.601 45.699 45.100 -0.003 0.000 0.659 56 G HN 0.806 nan 8.290 nan 0.000 0.533 57 V N 1.722 121.648 119.914 0.019 0.000 2.656 57 V HA 0.794 4.914 4.120 -0.001 0.000 0.307 57 V C 0.480 176.589 176.094 0.025 0.000 1.051 57 V CA -0.406 61.911 62.300 0.028 0.000 0.893 57 V CB 1.911 33.748 31.823 0.023 0.000 0.999 57 V HN 0.705 nan 8.190 nan 0.000 0.426 58 I N 0.964 121.553 120.570 0.033 0.000 3.108 58 I HA 0.885 5.054 4.170 -0.001 0.000 0.312 58 I C 0.163 176.296 176.117 0.026 0.000 1.095 58 I CA -0.588 60.728 61.300 0.027 0.000 1.000 58 I CB 2.589 40.608 38.000 0.031 0.000 1.229 58 I HN 0.657 nan 8.210 nan 0.000 0.454 59 T N -0.921 113.646 114.554 0.021 0.000 2.881 59 T HA 0.322 4.671 4.350 -0.001 0.000 0.278 59 T C 0.775 175.488 174.700 0.023 0.000 0.982 59 T CA -0.569 61.543 62.100 0.019 0.000 0.989 59 T CB 1.810 70.686 68.868 0.014 0.000 1.058 59 T HN 0.863 nan 8.240 nan 0.000 0.529 60 K N 0.021 120.432 120.400 0.019 0.000 2.063 60 K HA -0.180 4.139 4.320 -0.001 0.000 0.208 60 K C 1.514 178.132 176.600 0.030 0.000 1.048 60 K CA 1.895 58.195 56.287 0.021 0.000 0.928 60 K CB -0.335 32.173 32.500 0.013 0.000 0.713 60 K HN 0.600 nan 8.250 nan 0.000 0.442 61 D N 0.653 121.067 120.400 0.024 0.000 2.104 61 D HA -0.155 4.485 4.640 -0.001 0.000 0.194 61 D C 1.750 178.070 176.300 0.034 0.000 0.994 61 D CA 1.254 55.270 54.000 0.026 0.000 0.830 61 D CB -0.084 40.725 40.800 0.015 0.000 0.959 61 D HN 0.334 nan 8.370 nan 0.000 0.452 62 E N 0.275 120.491 120.200 0.028 0.000 2.077 62 E HA -0.129 4.220 4.350 -0.001 0.000 0.193 62 E C 2.078 178.700 176.600 0.037 0.000 0.989 62 E CA 0.994 57.408 56.400 0.024 0.000 0.800 62 E CB -0.049 29.660 29.700 0.015 0.000 0.746 62 E HN 0.203 nan 8.360 nan 0.000 0.452 63 A N 1.237 124.087 122.820 0.050 0.000 1.902 63 A HA -0.244 4.076 4.320 -0.001 0.000 0.217 63 A C 1.899 179.562 177.584 0.132 0.000 1.181 63 A CA 1.545 53.627 52.037 0.075 0.000 0.623 63 A CB -0.387 18.650 19.000 0.061 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 E N -0.725 119.553 120.200 0.131 0.000 2.152 64 E HA -0.154 4.195 4.350 -0.001 0.000 0.192 64 E C 2.028 178.753 176.600 0.208 0.000 0.983 64 E CA 1.151 57.679 56.400 0.213 0.000 0.818 64 E CB -0.053 29.733 29.700 0.144 0.000 0.758 64 E HN 0.659 nan 8.360 nan 0.000 0.467 65 K N 0.971 121.443 120.400 0.119 0.000 2.025 65 K HA -0.127 4.192 4.320 -0.001 0.000 0.207 65 K C 2.042 178.705 176.600 0.105 0.000 1.049 65 K CA 0.888 57.228 56.287 0.088 0.000 0.933 65 K CB -0.024 32.501 32.500 0.042 0.000 0.714 65 K HN 0.047 nan 8.250 nan 0.000 0.438 66 L N 0.159 121.432 121.223 0.083 0.000 2.042 66 L HA -0.204 4.136 4.340 -0.001 0.000 0.210 66 L C 2.394 179.408 176.870 0.239 0.000 1.076 66 L CA 1.587 56.450 54.840 0.039 0.000 0.749 66 L CB -0.517 41.451 42.059 -0.152 0.000 0.893 66 L HN 0.275 nan 8.230 nan 0.000 0.432 67 F N 0.932 120.976 119.950 0.156 0.000 2.095 67 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 67 F C 2.508 178.485 175.800 0.295 0.000 1.104 67 F CA 1.319 59.477 58.000 0.263 0.000 1.232 67 F CB -0.056 39.087 39.000 0.238 0.000 0.987 67 F HN 0.164 nan 8.300 nan 0.000 0.475 68 N N 0.654 119.490 118.700 0.226 0.000 2.104 68 N HA -0.221 4.518 4.740 -0.001 0.000 0.190 68 N C 1.689 177.267 175.510 0.114 0.000 1.024 68 N CA 1.728 54.875 53.050 0.161 0.000 0.853 68 N CB -0.588 37.962 38.487 0.105 0.000 1.008 68 N HN 0.540 nan 8.380 nan 0.000 0.424 69 Q N 0.296 120.164 119.800 0.113 0.000 2.084 69 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 69 Q C 1.089 177.148 176.000 0.098 0.000 0.978 69 Q CA 1.068 56.924 55.803 0.088 0.000 0.844 69 Q CB -0.008 28.774 28.738 0.073 0.000 0.898 69 Q HN 0.335 nan 8.270 nan 0.000 0.426 70 D N -0.049 120.451 120.400 0.167 0.000 2.144 70 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 70 D C 1.969 178.373 176.300 0.174 0.000 0.978 70 D CA 0.841 54.952 54.000 0.185 0.000 0.833 70 D CB -0.048 40.939 40.800 0.312 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 0.965 120.925 119.914 0.077 0.000 2.307 71 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 71 V C 2.124 178.184 176.094 -0.057 0.000 1.045 71 V CA 1.723 63.963 62.300 -0.100 0.000 1.024 71 V CB -0.466 30.973 31.823 -0.639 0.000 0.651 71 V HN 0.079 nan 8.190 nan 0.000 0.449 72 D N 0.506 120.898 120.400 -0.014 0.000 2.104 72 D HA -0.186 4.454 4.640 -0.001 0.000 0.194 72 D C 2.096 178.392 176.300 -0.007 0.000 0.994 72 D CA 1.714 55.717 54.000 0.005 0.000 0.830 72 D CB -0.152 40.669 40.800 0.034 0.000 0.959 72 D HN 0.374 nan 8.370 nan 0.000 0.452 73 A N 0.235 123.058 122.820 0.005 0.000 1.930 73 A HA 0.096 4.415 4.320 -0.001 0.000 0.217 73 A C 2.337 179.905 177.584 -0.026 0.000 1.175 73 A CA 2.006 54.037 52.037 -0.009 0.000 0.627 73 A CB -0.950 18.050 19.000 -0.001 0.000 0.815 73 A HN 0.322 nan 8.150 nan 0.000 0.443 74 A N -0.283 122.532 122.820 -0.009 0.000 1.858 74 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 74 A C 2.227 179.770 177.584 -0.069 0.000 1.190 74 A CA 1.912 53.942 52.037 -0.011 0.000 0.617 74 A CB -1.134 17.912 19.000 0.078 0.000 0.827 74 A HN 0.426 nan 8.150 nan 0.000 0.443 75 V N 0.052 119.913 119.914 -0.087 0.000 2.252 75 V HA -0.332 3.787 4.120 -0.001 0.000 0.249 75 V C 2.656 178.635 176.094 -0.193 0.000 1.056 75 V CA 2.479 64.677 62.300 -0.170 0.000 1.022 75 V CB -0.910 30.845 31.823 -0.114 0.000 0.641 75 V HN 0.527 nan 8.190 nan 0.000 0.445 76 R N 0.020 120.454 120.500 -0.110 0.000 2.096 76 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 76 R C 2.481 178.728 176.300 -0.087 0.000 1.127 76 R CA 1.401 57.450 56.100 -0.086 0.000 0.968 76 R CB -0.798 29.474 30.300 -0.048 0.000 0.861 76 R HN 0.620 nan 8.270 nan 0.000 0.440 77 G N 0.940 109.691 108.800 -0.081 0.000 2.408 77 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.217 77 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.217 77 G C 1.426 176.271 174.900 -0.093 0.000 1.150 77 G CA 0.478 45.534 45.100 -0.072 0.000 0.776 77 G HN 0.160 nan 8.290 nan 0.000 0.542 78 I N 0.463 120.948 120.570 -0.142 0.000 2.179 78 I HA -0.153 4.016 4.170 -0.001 0.000 0.242 78 I C 2.590 178.603 176.117 -0.174 0.000 1.088 78 I CA 0.848 62.040 61.300 -0.180 0.000 1.357 78 I CB -0.147 37.650 38.000 -0.339 0.000 1.051 78 I HN 0.122 nan 8.210 nan 0.000 0.409 79 L N -0.162 120.939 121.223 -0.203 0.000 2.275 79 L HA -0.130 4.210 4.340 -0.001 0.000 0.215 79 L C 2.349 179.178 176.870 -0.068 0.000 1.119 79 L CA 1.051 55.810 54.840 -0.135 0.000 0.790 79 L CB -0.493 41.491 42.059 -0.124 0.000 0.919 79 L HN 0.157 nan 8.230 nan 0.000 0.443 80 R N -0.561 119.901 120.500 -0.062 0.000 2.300 80 R HA 0.071 4.410 4.340 -0.001 0.000 0.199 80 R C 0.593 176.876 176.300 -0.030 0.000 0.920 80 R CA -0.148 55.930 56.100 -0.038 0.000 1.046 80 R CB 0.049 30.328 30.300 -0.035 0.000 0.984 80 R HN 0.226 nan 8.270 nan 0.000 0.493 81 N N 0.646 119.325 118.700 -0.035 0.000 2.434 81 N HA 0.085 4.824 4.740 -0.001 0.000 0.272 81 N C 0.426 175.930 175.510 -0.010 0.000 1.040 81 N CA 0.081 53.118 53.050 -0.023 0.000 0.956 81 N CB 1.749 40.219 38.487 -0.027 0.000 1.108 81 N HN 0.020 nan 8.380 nan 0.000 0.481 82 A N 4.301 127.119 122.820 -0.003 0.000 2.019 82 A HA -0.118 4.201 4.320 -0.001 0.000 0.219 82 A C 1.844 179.434 177.584 0.010 0.000 1.164 82 A CA 1.414 53.453 52.037 0.004 0.000 0.644 82 A CB 0.004 19.006 19.000 0.003 0.000 0.805 82 A HN 0.705 nan 8.150 nan 0.000 0.449 83 K N -0.666 119.740 120.400 0.010 0.000 2.262 83 K HA 0.275 4.594 4.320 -0.001 0.000 0.200 83 K C 1.588 178.202 176.600 0.024 0.000 1.049 83 K CA 0.501 56.797 56.287 0.016 0.000 0.979 83 K CB -0.078 32.433 32.500 0.017 0.000 0.773 83 K HN 0.470 nan 8.250 nan 0.000 0.474 84 L N 0.183 121.418 121.223 0.019 0.000 2.168 84 L HA 0.055 4.394 4.340 -0.001 0.000 0.203 84 L C 2.317 179.226 176.870 0.064 0.000 1.078 84 L CA 0.661 55.520 54.840 0.033 0.000 0.780 84 L CB -0.287 41.775 42.059 0.005 0.000 0.939 84 L HN 0.064 nan 8.230 nan 0.000 0.451 85 K N 0.794 121.218 120.400 0.040 0.000 2.059 85 K HA -0.193 4.126 4.320 -0.001 0.000 0.212 85 K C -0.563 176.105 176.600 0.113 0.000 1.050 85 K CA 1.925 58.251 56.287 0.065 0.000 0.927 85 K CB -0.827 31.689 32.500 0.026 0.000 0.714 85 K HN 0.165 nan 8.250 nan 0.000 0.447 86 P HA -0.125 nan 4.420 nan 0.000 0.217 86 P C 1.492 178.844 177.300 0.086 0.000 1.150 86 P CA 1.030 64.172 63.100 0.070 0.000 0.832 86 P CB -0.029 31.697 31.700 0.042 0.000 0.787 87 V N -1.010 118.962 119.914 0.097 0.000 2.270 87 V HA -0.262 3.857 4.120 -0.001 0.000 0.245 87 V C 2.499 178.686 176.094 0.156 0.000 1.043 87 V CA 1.761 64.124 62.300 0.106 0.000 1.014 87 V CB -1.576 30.304 31.823 0.094 0.000 0.645 87 V HN -0.014 nan 8.190 nan 0.000 0.447 88 Y N 1.352 121.685 120.300 0.054 0.000 2.128 88 Y HA -0.298 4.250 4.550 -0.003 0.000 0.284 88 Y C 2.456 178.389 175.900 0.054 0.000 1.154 88 Y CA 2.181 60.317 58.100 0.059 0.000 1.149 88 Y CB -0.260 38.225 38.460 0.040 0.000 0.976 88 Y HN 0.302 nan 8.280 nan 0.000 0.505 89 D N -0.776 119.732 120.400 0.180 0.000 2.149 89 D HA -0.185 4.454 4.640 -0.001 0.000 0.198 89 D C 2.410 178.727 176.300 0.029 0.000 0.990 89 D CA 1.677 55.732 54.000 0.092 0.000 0.839 89 D CB -0.487 40.374 40.800 0.102 0.000 0.948 89 D HN 0.485 nan 8.370 nan 0.000 0.460 90 S N -0.541 115.186 115.700 0.045 0.000 2.481 90 S HA -0.022 4.447 4.470 -0.001 0.000 0.231 90 S C 1.069 175.702 174.600 0.055 0.000 0.996 90 S CA 0.011 58.239 58.200 0.046 0.000 0.942 90 S CB -0.201 63.031 63.200 0.054 0.000 0.768 90 S HN 0.106 nan 8.310 nan 0.000 0.520 91 L N 2.837 124.069 121.223 0.015 0.000 2.421 91 L HA 0.363 4.702 4.340 -0.001 0.000 0.263 91 L C 0.625 177.459 176.870 -0.061 0.000 1.122 91 L CA -0.903 53.950 54.840 0.022 0.000 0.804 91 L CB 0.478 42.533 42.059 -0.006 0.000 1.150 91 L HN 0.400 nan 8.230 nan 0.000 0.457 92 D N 0.971 121.336 120.400 -0.057 0.000 2.398 92 D HA 0.096 4.736 4.640 -0.001 0.000 0.247 92 D C 0.763 176.967 176.300 -0.159 0.000 1.227 92 D CA -0.144 53.797 54.000 -0.098 0.000 0.980 92 D CB 1.372 42.108 40.800 -0.107 0.000 1.106 92 D HN 0.565 nan 8.370 nan 0.000 0.493 93 A N 0.616 123.355 122.820 -0.135 0.000 1.908 93 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 93 A C 2.366 179.849 177.584 -0.168 0.000 1.181 93 A CA 1.648 53.613 52.037 -0.120 0.000 0.627 93 A CB -0.902 18.076 19.000 -0.037 0.000 0.818 93 A HN 0.438 nan 8.150 nan 0.000 0.445 94 V N -0.168 119.576 119.914 -0.284 0.000 2.307 94 V HA -0.235 3.884 4.120 -0.001 0.000 0.245 94 V C 2.593 178.361 176.094 -0.543 0.000 1.045 94 V CA 2.141 64.091 62.300 -0.582 0.000 1.024 94 V CB -0.811 30.528 31.823 -0.807 0.000 0.651 94 V HN 0.523 nan 8.190 nan 0.000 0.449 95 R N -0.236 120.023 120.500 -0.403 0.000 2.120 95 R HA -0.103 4.236 4.340 -0.001 0.000 0.234 95 R C 2.520 178.695 176.300 -0.209 0.000 1.123 95 R CA 1.196 57.107 56.100 -0.315 0.000 0.975 95 R CB -0.341 29.866 30.300 -0.155 0.000 0.866 95 R HN 0.480 nan 8.270 nan 0.000 0.446 96 R N 0.437 120.816 120.500 -0.202 0.000 2.091 96 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 96 R C 2.364 178.637 176.300 -0.045 0.000 1.136 96 R CA 1.529 57.517 56.100 -0.187 0.000 0.959 96 R CB -0.439 29.599 30.300 -0.437 0.000 0.856 96 R HN 0.214 nan 8.270 nan 0.000 0.437 97 A N 1.225 123.981 122.820 -0.106 0.000 1.908 97 A HA -0.168 4.151 4.320 -0.001 0.000 0.218 97 A C 2.379 179.880 177.584 -0.139 0.000 1.181 97 A CA 1.807 53.815 52.037 -0.050 0.000 0.627 97 A CB -0.678 18.377 19.000 0.091 0.000 0.818 97 A HN 0.427 nan 8.150 nan 0.000 0.445 98 A N -0.776 121.831 122.820 -0.355 0.000 1.933 98 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 98 A C 2.137 179.530 177.584 -0.318 0.000 1.175 98 A CA 1.725 53.420 52.037 -0.571 0.000 0.628 98 A CB -0.536 17.586 19.000 -1.464 0.000 0.814 98 A HN 0.643 nan 8.150 nan 0.000 0.444 99 L N -0.317 120.868 121.223 -0.062 0.000 2.109 99 L HA 0.010 4.349 4.340 -0.001 0.000 0.207 99 L C 2.166 179.100 176.870 0.107 0.000 1.086 99 L CA 1.407 56.376 54.840 0.215 0.000 0.760 99 L CB -0.293 41.975 42.059 0.347 0.000 0.910 99 L HN 0.417 nan 8.230 nan 0.000 0.437 100 I N -0.301 120.326 120.570 0.094 0.000 2.286 100 I HA -0.277 3.893 4.170 -0.001 0.000 0.248 100 I C 2.307 178.457 176.117 0.056 0.000 1.115 100 I CA 1.143 62.484 61.300 0.068 0.000 1.392 100 I CB -0.521 37.508 38.000 0.048 0.000 1.065 100 I HN 0.435 nan 8.210 nan 0.000 0.418 101 N N 1.476 120.187 118.700 0.019 0.000 2.084 101 N HA -0.182 4.557 4.740 -0.001 0.000 0.190 101 N C 1.964 177.534 175.510 0.101 0.000 1.030 101 N CA 1.694 54.772 53.050 0.046 0.000 0.849 101 N CB -0.095 38.407 38.487 0.024 0.000 1.012 101 N HN 0.263 nan 8.380 nan 0.000 0.423 102 M N 0.039 119.650 119.600 0.018 0.000 2.108 102 M HA -0.151 4.328 4.480 -0.001 0.000 0.261 102 M C 2.217 178.462 176.300 -0.092 0.000 1.066 102 M CA 1.207 56.425 55.300 -0.137 0.000 1.107 102 M CB -0.230 32.166 32.600 -0.340 0.000 1.356 102 M HN -0.044 nan 8.290 nan 0.000 0.406 103 V N -0.177 119.723 119.914 -0.024 0.000 2.343 103 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 103 V C 2.120 178.247 176.094 0.054 0.000 1.051 103 V CA 1.853 64.147 62.300 -0.011 0.000 1.036 103 V CB -0.797 31.021 31.823 -0.009 0.000 0.654 103 V HN 0.385 nan 8.190 nan 0.000 0.451 104 F N 0.701 120.634 119.950 -0.028 0.000 2.171 104 F HA -0.231 4.295 4.527 -0.002 0.000 0.300 104 F C 2.504 178.322 175.800 0.031 0.000 1.090 104 F CA 2.345 60.350 58.000 0.009 0.000 1.293 104 F CB -0.171 38.850 39.000 0.034 0.000 1.013 104 F HN 0.157 nan 8.300 nan 0.000 0.486 105 Q N -0.013 119.959 119.800 0.287 0.000 2.123 105 Q HA -0.117 4.222 4.340 -0.001 0.000 0.196 105 Q C 1.900 177.949 176.000 0.081 0.000 0.958 105 Q CA 1.694 57.632 55.803 0.226 0.000 0.841 105 Q CB -0.027 28.872 28.738 0.269 0.000 0.915 105 Q HN 0.624 nan 8.270 nan 0.000 0.455 106 M N -2.467 117.137 119.600 0.007 0.000 2.306 106 M HA 0.409 4.888 4.480 -0.001 0.000 0.292 106 M C 0.352 176.630 176.300 -0.038 0.000 1.018 106 M CA 0.437 55.725 55.300 -0.020 0.000 1.007 106 M CB 1.428 33.997 32.600 -0.053 0.000 1.510 106 M HN 0.091 nan 8.290 nan 0.000 0.537 107 G N 2.187 110.953 108.800 -0.057 0.000 2.755 107 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.686 107 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.686 107 G C -0.025 174.844 174.900 -0.052 0.000 1.427 107 G CA 0.142 45.206 45.100 -0.061 0.000 0.873 107 G HN 0.622 nan 8.290 nan 0.000 0.580 108 E N 0.312 120.483 120.200 -0.047 0.000 2.058 108 E HA -0.186 4.163 4.350 -0.001 0.000 0.194 108 E C 2.195 178.782 176.600 -0.021 0.000 0.997 108 E CA 1.584 57.960 56.400 -0.039 0.000 0.801 108 E CB -0.180 29.496 29.700 -0.040 0.000 0.746 108 E HN 0.663 nan 8.360 nan 0.000 0.450 109 N N -0.467 118.225 118.700 -0.013 0.000 2.120 109 N HA -0.132 4.608 4.740 -0.001 0.000 0.188 109 N C 1.951 177.481 175.510 0.032 0.000 1.024 109 N CA 0.726 53.780 53.050 0.006 0.000 0.852 109 N CB -0.265 38.223 38.487 0.002 0.000 1.003 109 N HN 0.208 nan 8.380 nan 0.000 0.424 110 G N 0.974 109.793 108.800 0.030 0.000 2.446 110 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 110 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 110 G C 1.605 176.580 174.900 0.125 0.000 1.168 110 G CA 0.712 45.860 45.100 0.080 0.000 0.771 110 G HN 0.117 nan 8.290 nan 0.000 0.551 111 V N 1.611 121.512 119.914 -0.021 0.000 2.358 111 V HA -0.077 4.042 4.120 -0.001 0.000 0.246 111 V C 3.324 179.450 176.094 0.053 0.000 1.047 111 V CA 1.829 64.054 62.300 -0.125 0.000 1.035 111 V CB -0.908 30.784 31.823 -0.218 0.000 0.658 111 V HN 0.466 nan 8.190 nan 0.000 0.452 112 A N 0.664 123.510 122.820 0.044 0.000 2.084 112 A HA -0.130 4.189 4.320 -0.001 0.000 0.221 112 A C 2.263 179.906 177.584 0.099 0.000 1.161 112 A CA 1.792 53.862 52.037 0.056 0.000 0.653 112 A CB -0.971 18.045 19.000 0.027 0.000 0.802 112 A HN 0.574 nan 8.150 nan 0.000 0.457 113 G N -2.043 106.848 108.800 0.152 0.000 2.650 113 G HA2 0.055 4.014 3.960 -0.001 0.000 0.214 113 G HA3 0.055 4.014 3.960 -0.001 0.000 0.214 113 G C 0.621 175.595 174.900 0.124 0.000 1.136 113 G CA -0.012 45.162 45.100 0.123 0.000 0.789 113 G HN 0.474 nan 8.290 nan 0.000 0.536 114 F N 2.263 122.195 119.950 -0.030 0.000 2.783 114 F HA 0.135 4.660 4.527 -0.003 0.000 0.338 114 F C 2.095 177.875 175.800 -0.033 0.000 1.178 114 F CA -0.403 57.579 58.000 -0.030 0.000 1.343 114 F CB -0.236 38.731 39.000 -0.055 0.000 1.496 114 F HN -0.030 nan 8.300 nan 0.000 0.583 115 T N -0.372 114.227 114.554 0.075 0.000 2.592 115 T HA -0.309 4.040 4.350 -0.001 0.000 0.267 115 T C 1.960 176.673 174.700 0.022 0.000 1.060 115 T CA 1.963 64.085 62.100 0.037 0.000 1.167 115 T CB -0.163 68.709 68.868 0.006 0.000 0.863 115 T HN 0.402 nan 8.240 nan 0.000 0.431 116 N N 1.078 119.781 118.700 0.005 0.000 2.084 116 N HA -0.049 4.690 4.740 -0.001 0.000 0.190 116 N C 2.210 177.722 175.510 0.002 0.000 1.030 116 N CA 1.347 54.394 53.050 -0.006 0.000 0.849 116 N CB -0.622 37.853 38.487 -0.021 0.000 1.012 116 N HN 0.346 nan 8.380 nan 0.000 0.423 117 S N 1.437 117.160 115.700 0.038 0.000 2.383 117 S HA 0.046 4.515 4.470 -0.001 0.000 0.227 117 S C 2.203 176.788 174.600 -0.025 0.000 1.026 117 S CA 0.515 58.732 58.200 0.029 0.000 0.981 117 S CB -0.282 62.990 63.200 0.120 0.000 0.818 117 S HN 0.229 nan 8.310 nan 0.000 0.472 118 L N 1.185 122.410 121.223 0.005 0.000 2.046 118 L HA -0.113 4.226 4.340 -0.001 0.000 0.208 118 L C 2.797 179.649 176.870 -0.031 0.000 1.077 118 L CA 1.345 56.173 54.840 -0.019 0.000 0.747 118 L CB -0.445 41.624 42.059 0.016 0.000 0.896 118 L HN 0.279 nan 8.230 nan 0.000 0.432 119 R N 0.331 120.815 120.500 -0.027 0.000 2.075 119 R HA -0.153 4.186 4.340 -0.001 0.000 0.232 119 R C 2.308 178.565 176.300 -0.072 0.000 1.126 119 R CA 1.427 57.503 56.100 -0.040 0.000 0.963 119 R CB -0.151 30.130 30.300 -0.032 0.000 0.858 119 R HN 0.266 nan 8.270 nan 0.000 0.435 120 M N 0.551 120.104 119.600 -0.077 0.000 2.159 120 M HA -0.157 4.323 4.480 -0.001 0.000 0.263 120 M C 2.209 178.403 176.300 -0.176 0.000 1.063 120 M CA 1.524 56.755 55.300 -0.116 0.000 1.110 120 M CB -0.139 32.409 32.600 -0.086 0.000 1.374 120 M HN 0.181 nan 8.290 nan 0.000 0.411 121 L N -0.437 120.710 121.223 -0.128 0.000 2.017 121 L HA -0.245 4.094 4.340 -0.001 0.000 0.208 121 L C 2.645 179.443 176.870 -0.120 0.000 1.073 121 L CA 1.501 56.288 54.840 -0.089 0.000 0.745 121 L CB -0.725 41.296 42.059 -0.064 0.000 0.894 121 L HN 0.382 nan 8.230 nan 0.000 0.432 122 Q N 0.051 119.803 119.800 -0.079 0.000 2.135 122 Q HA -0.258 4.081 4.340 -0.001 0.000 0.204 122 Q C 2.045 177.969 176.000 -0.128 0.000 0.981 122 Q CA 1.594 57.361 55.803 -0.058 0.000 0.856 122 Q CB 0.044 28.764 28.738 -0.030 0.000 0.902 122 Q HN 0.535 nan 8.270 nan 0.000 0.425 123 Q N -0.133 119.554 119.800 -0.188 0.000 2.444 123 Q HA -0.005 4.334 4.340 -0.001 0.000 0.206 123 Q C -0.401 175.370 176.000 -0.381 0.000 0.948 123 Q CA 0.391 56.062 55.803 -0.220 0.000 0.946 123 Q CB 0.381 29.009 28.738 -0.182 0.000 1.027 123 Q HN 0.250 nan 8.270 nan 0.000 0.513 124 K N 0.262 120.264 120.400 -0.664 0.000 3.117 124 K HA -0.194 4.126 4.320 -0.001 0.000 0.269 124 K C -0.655 175.128 176.600 -1.362 0.000 1.098 124 K CA 0.516 55.943 56.287 -1.434 0.000 0.785 124 K CB -1.437 30.526 32.500 -0.895 0.000 1.242 124 K HN 0.240 nan 8.250 nan 0.000 0.491 125 R N 0.467 120.474 120.500 -0.822 0.000 3.171 125 R HA 0.107 4.446 4.340 -0.001 0.000 0.241 125 R C 0.744 176.879 176.300 -0.275 0.000 1.421 125 R CA -0.350 55.476 56.100 -0.456 0.000 1.444 125 R CB -0.181 29.969 30.300 -0.249 0.000 1.247 125 R HN 0.284 nan 8.270 nan 0.000 0.636 126 W N 0.725 122.024 121.300 -0.002 0.000 2.333 126 W HA -0.186 4.474 4.660 0.000 0.000 0.316 126 W C 1.228 177.756 176.519 0.016 0.000 1.215 126 W CA 0.512 57.864 57.345 0.012 0.000 1.278 126 W CB -0.140 29.339 29.460 0.031 0.000 1.154 126 W HN 0.357 nan 8.180 nan 0.000 0.486 127 D N 0.365 120.891 120.400 0.210 0.000 2.117 127 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 127 D C 1.842 178.187 176.300 0.075 0.000 0.987 127 D CA 1.707 55.783 54.000 0.126 0.000 0.829 127 D CB -0.555 40.296 40.800 0.086 0.000 0.961 127 D HN 0.339 nan 8.370 nan 0.000 0.460 128 E N 0.690 120.911 120.200 0.035 0.000 2.106 128 E HA -0.085 4.264 4.350 -0.001 0.000 0.192 128 E C 2.105 178.715 176.600 0.016 0.000 0.984 128 E CA 0.997 57.401 56.400 0.007 0.000 0.806 128 E CB -0.115 29.569 29.700 -0.026 0.000 0.750 128 E HN 0.214 nan 8.360 nan 0.000 0.458 129 A N 1.847 124.684 122.820 0.028 0.000 1.902 129 A HA -0.108 4.211 4.320 -0.001 0.000 0.217 129 A C 2.470 180.095 177.584 0.069 0.000 1.181 129 A CA 1.688 53.742 52.037 0.028 0.000 0.623 129 A CB -0.755 18.259 19.000 0.024 0.000 0.818 129 A HN 0.292 nan 8.150 nan 0.000 0.443 130 A N -0.608 122.278 122.820 0.111 0.000 1.908 130 A HA -0.034 4.285 4.320 -0.001 0.000 0.218 130 A C 2.253 179.875 177.584 0.062 0.000 1.181 130 A CA 1.883 53.996 52.037 0.127 0.000 0.627 130 A CB -0.964 18.119 19.000 0.138 0.000 0.818 130 A HN 0.390 nan 8.150 nan 0.000 0.445 131 V N 1.077 121.010 119.914 0.032 0.000 2.295 131 V HA -0.260 3.859 4.120 -0.001 0.000 0.246 131 V C 2.528 178.612 176.094 -0.017 0.000 1.049 131 V CA 2.183 64.476 62.300 -0.012 0.000 1.024 131 V CB -0.862 30.955 31.823 -0.010 0.000 0.648 131 V HN 0.769 nan 8.190 nan 0.000 0.447 132 N N 0.058 118.767 118.700 0.014 0.000 2.188 132 N HA -0.106 4.633 4.740 -0.001 0.000 0.184 132 N C 1.885 177.443 175.510 0.080 0.000 1.018 132 N CA 1.203 54.266 53.050 0.022 0.000 0.858 132 N CB -0.040 38.459 38.487 0.020 0.000 0.989 132 N HN 0.433 nan 8.380 nan 0.000 0.426 133 L N 0.797 122.111 121.223 0.152 0.000 2.131 133 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 133 L C 2.501 179.563 176.870 0.320 0.000 1.092 133 L CA 1.083 56.132 54.840 0.348 0.000 0.759 133 L CB -0.341 41.960 42.059 0.403 0.000 0.903 133 L HN 0.172 nan 8.230 nan 0.000 0.435 134 A N -0.451 122.372 122.820 0.004 0.000 2.066 134 A HA -0.114 4.205 4.320 -0.001 0.000 0.218 134 A C 1.355 178.793 177.584 -0.242 0.000 1.157 134 A CA 0.791 52.564 52.037 -0.440 0.000 0.670 134 A CB -0.233 18.273 19.000 -0.824 0.000 0.804 134 A HN 0.264 nan 8.150 nan 0.000 0.453 135 K N 1.830 122.195 120.400 -0.058 0.000 2.480 135 K HA 0.221 4.540 4.320 -0.001 0.000 0.241 135 K C -0.588 176.041 176.600 0.049 0.000 1.261 135 K CA 0.253 56.534 56.287 -0.009 0.000 1.193 135 K CB -0.239 32.246 32.500 -0.025 0.000 1.598 135 K HN 0.520 nan 8.250 nan 0.000 0.278 136 S N -1.107 114.684 115.700 0.152 0.000 2.570 136 S HA 0.283 4.752 4.470 -0.001 0.000 0.270 136 S C 0.553 175.310 174.600 0.261 0.000 1.149 136 S CA -1.171 57.146 58.200 0.196 0.000 0.837 136 S CB 2.056 65.494 63.200 0.397 0.000 1.124 136 S HN 0.477 nan 8.310 nan 0.000 0.465 137 R N -0.198 120.436 120.500 0.223 0.000 2.096 137 R HA -0.120 4.220 4.340 -0.001 0.000 0.235 137 R C 1.818 178.297 176.300 0.299 0.000 1.127 137 R CA 1.946 58.172 56.100 0.211 0.000 0.968 137 R CB -0.461 29.942 30.300 0.171 0.000 0.861 137 R HN 0.799 nan 8.270 nan 0.000 0.440 138 W N 0.729 122.162 121.300 0.221 0.000 2.317 138 W HA -0.322 4.338 4.660 -0.000 0.000 0.318 138 W C 1.906 178.554 176.519 0.215 0.000 1.227 138 W CA 2.031 59.521 57.345 0.242 0.000 1.269 138 W CB -1.009 28.668 29.460 0.362 0.000 1.155 138 W HN 0.203 nan 8.180 nan 0.000 0.484 139 Y N 1.531 121.829 120.300 -0.004 0.000 2.200 139 Y HA -0.212 4.337 4.550 -0.001 0.000 0.290 139 Y C 2.173 177.982 175.900 -0.152 0.000 1.137 139 Y CA 2.698 60.628 58.100 -0.284 0.000 1.163 139 Y CB -0.984 37.425 38.460 -0.085 0.000 0.988 139 Y HN 0.035 nan 8.280 nan 0.000 0.518 140 N N -0.541 118.208 118.700 0.082 0.000 2.188 140 N HA -0.181 4.558 4.740 -0.001 0.000 0.184 140 N C 1.695 177.158 175.510 -0.079 0.000 1.018 140 N CA 1.436 54.486 53.050 0.000 0.000 0.858 140 N CB -0.090 38.457 38.487 0.100 0.000 0.989 140 N HN 0.354 nan 8.380 nan 0.000 0.426 141 Q N -0.421 119.358 119.800 -0.036 0.000 2.096 141 Q HA 0.030 4.369 4.340 -0.001 0.000 0.197 141 Q C 0.540 176.485 176.000 -0.092 0.000 0.964 141 Q CA 1.165 56.950 55.803 -0.030 0.000 0.838 141 Q CB -0.155 28.610 28.738 0.045 0.000 0.906 141 Q HN 0.449 nan 8.270 nan 0.000 0.444 142 T N -1.699 112.751 114.554 -0.172 0.000 3.466 142 T HA 0.283 4.632 4.350 -0.001 0.000 0.297 142 T C -2.247 172.219 174.700 -0.391 0.000 1.640 142 T CA -1.579 60.397 62.100 -0.205 0.000 1.631 142 T CB 1.312 70.121 68.868 -0.098 0.000 0.928 142 T HN -0.089 nan 8.240 nan 0.000 0.688 143 P HA -0.125 nan 4.420 nan 0.000 0.215 143 P C 1.200 178.224 177.300 -0.461 0.000 1.153 143 P CA 1.169 63.859 63.100 -0.683 0.000 0.853 143 P CB 0.223 31.561 31.700 -0.602 0.000 0.788 144 N N -0.116 118.418 118.700 -0.278 0.000 2.106 144 N HA -0.138 4.601 4.740 -0.001 0.000 0.188 144 N C 2.044 177.453 175.510 -0.169 0.000 1.029 144 N CA 1.010 53.947 53.050 -0.189 0.000 0.848 144 N CB -0.795 37.614 38.487 -0.131 0.000 1.007 144 N HN 0.215 nan 8.380 nan 0.000 0.423 145 R N 0.942 121.353 120.500 -0.149 0.000 2.075 145 R HA 0.018 4.357 4.340 -0.001 0.000 0.232 145 R C 2.045 178.286 176.300 -0.099 0.000 1.126 145 R CA 1.314 57.375 56.100 -0.066 0.000 0.963 145 R CB -0.231 30.086 30.300 0.028 0.000 0.858 145 R HN 0.150 nan 8.270 nan 0.000 0.435 146 A N 1.410 124.004 122.820 -0.378 0.000 1.908 146 A HA -0.207 4.112 4.320 -0.001 0.000 0.218 146 A C 2.052 179.519 177.584 -0.196 0.000 1.181 146 A CA 1.783 53.401 52.037 -0.698 0.000 0.627 146 A CB -0.437 17.714 19.000 -1.415 0.000 0.818 146 A HN 0.375 nan 8.150 nan 0.000 0.445 147 K N -0.815 119.514 120.400 -0.119 0.000 2.103 147 K HA -0.133 4.187 4.320 -0.001 0.000 0.207 147 K C 2.362 178.969 176.600 0.013 0.000 1.048 147 K CA 1.464 57.766 56.287 0.024 0.000 0.930 147 K CB -0.176 32.312 32.500 -0.019 0.000 0.716 147 K HN 0.413 nan 8.250 nan 0.000 0.444 148 R N 0.206 120.673 120.500 -0.055 0.000 2.081 148 R HA -0.100 4.240 4.340 -0.001 0.000 0.235 148 R C 2.274 178.623 176.300 0.081 0.000 1.131 148 R CA 1.274 57.304 56.100 -0.116 0.000 0.960 148 R CB -0.352 29.724 30.300 -0.373 0.000 0.856 148 R HN 0.030 nan 8.270 nan 0.000 0.436 149 V N 1.293 121.325 119.914 0.197 0.000 2.358 149 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 149 V C 2.253 178.496 176.094 0.249 0.000 1.047 149 V CA 1.557 64.013 62.300 0.261 0.000 1.035 149 V CB -0.339 31.754 31.823 0.450 0.000 0.658 149 V HN 0.267 nan 8.190 nan 0.000 0.452 150 I N -0.007 120.771 120.570 0.347 0.000 2.286 150 I HA -0.238 3.932 4.170 -0.001 0.000 0.248 150 I C 2.511 178.777 176.117 0.249 0.000 1.115 150 I CA 1.766 63.298 61.300 0.387 0.000 1.392 150 I CB -0.503 37.683 38.000 0.309 0.000 1.065 150 I HN 0.307 nan 8.210 nan 0.000 0.418 151 T N -0.147 114.492 114.554 0.142 0.000 2.821 151 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 151 T C 1.884 176.602 174.700 0.030 0.000 1.046 151 T CA 1.858 64.003 62.100 0.076 0.000 1.139 151 T CB -0.243 68.646 68.868 0.035 0.000 0.871 151 T HN 0.369 nan 8.240 nan 0.000 0.454 152 T N 1.468 116.026 114.554 0.006 0.000 2.746 152 T HA -0.014 4.335 4.350 -0.001 0.000 0.267 152 T C 1.579 176.161 174.700 -0.197 0.000 1.039 152 T CA 1.087 63.103 62.100 -0.139 0.000 1.142 152 T CB -0.509 68.251 68.868 -0.179 0.000 0.866 152 T HN 0.397 nan 8.240 nan 0.000 0.444 153 F N 0.808 120.714 119.950 -0.073 0.000 2.186 153 F HA 0.040 4.567 4.527 -0.001 0.000 0.299 153 F C 2.824 178.518 175.800 -0.177 0.000 1.090 153 F CA 0.639 58.572 58.000 -0.111 0.000 1.307 153 F CB -0.065 38.973 39.000 0.063 0.000 1.019 153 F HN -0.055 nan 8.300 nan 0.000 0.489 154 R N 0.127 120.710 120.500 0.139 0.000 2.066 154 R HA -0.152 4.188 4.340 -0.001 0.000 0.232 154 R C 2.287 178.529 176.300 -0.096 0.000 1.131 154 R CA 2.060 58.216 56.100 0.093 0.000 0.955 154 R CB -0.437 29.934 30.300 0.118 0.000 0.851 154 R HN 0.355 nan 8.270 nan 0.000 0.432 155 T N -4.427 110.044 114.554 -0.138 0.000 3.031 155 T HA 0.152 4.501 4.350 -0.001 0.000 0.254 155 T C 1.329 175.858 174.700 -0.285 0.000 1.060 155 T CA 0.728 62.726 62.100 -0.171 0.000 1.135 155 T CB 0.486 69.296 68.868 -0.096 0.000 0.896 155 T HN 0.391 nan 8.240 nan 0.000 0.472 156 G N 1.711 110.292 108.800 -0.366 0.000 2.143 156 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.248 156 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.248 156 G C 0.234 174.908 174.900 -0.375 0.000 0.991 156 G CA 0.759 45.603 45.100 -0.427 0.000 0.689 156 G HN 1.252 nan 8.290 nan 0.000 0.522 157 T N -4.500 109.865 114.554 -0.316 0.000 2.888 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.288 157 T C 0.373 174.915 174.700 -0.263 0.000 1.063 157 T CA -0.520 61.424 62.100 -0.260 0.000 1.010 157 T CB 1.362 70.177 68.868 -0.089 0.000 1.214 157 T HN 0.300 nan 8.240 nan 0.000 0.533 158 W N 0.381 121.686 121.300 0.009 0.000 3.325 158 W HA 0.247 4.907 4.660 -0.001 0.000 0.370 158 W C 0.845 177.426 176.519 0.103 0.000 1.169 158 W CA -0.583 56.803 57.345 0.069 0.000 1.874 158 W CB -0.066 29.417 29.460 0.039 0.000 1.076 158 W HN 0.728 nan 8.180 nan 0.000 0.684 159 D N 1.073 121.598 120.400 0.208 0.000 2.149 159 D HA -0.254 4.385 4.640 -0.001 0.000 0.194 159 D C 2.221 178.587 176.300 0.111 0.000 1.001 159 D CA 1.968 56.050 54.000 0.136 0.000 0.849 159 D CB -0.700 40.137 40.800 0.063 0.000 0.939 159 D HN 0.201 nan 8.370 nan 0.000 0.449 160 A N -0.629 122.240 122.820 0.081 0.000 2.172 160 A HA -0.136 4.183 4.320 -0.001 0.000 0.216 160 A C 1.279 178.725 177.584 -0.230 0.000 1.154 160 A CA 0.792 52.772 52.037 -0.095 0.000 0.701 160 A CB -0.596 18.297 19.000 -0.179 0.000 0.789 160 A HN 0.313 nan 8.150 nan 0.000 0.465 161 Y N -0.452 119.914 120.300 0.110 0.000 2.467 161 Y HA 0.248 4.797 4.550 -0.001 0.000 0.250 161 Y C 0.905 176.834 175.900 0.048 0.000 1.155 161 Y CA -0.042 58.111 58.100 0.088 0.000 1.249 161 Y CB 0.360 38.895 38.460 0.124 0.000 1.146 161 Y HN 0.134 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.154 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543