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 7lzm_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI 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 0.000 175.801 176.300 -0.831 0.000 1.140 1 M CA 0.000 54.757 55.300 -0.906 0.000 0.988 1 M CB 0.000 31.612 32.600 -1.647 0.000 1.302 2 N N 2.624 120.974 118.700 -0.584 0.000 2.831 2 N HA 0.560 5.300 4.740 -0.001 0.000 0.276 2 N C 0.053 175.426 175.510 -0.229 0.000 1.416 2 N CA -0.886 52.013 53.050 -0.252 0.000 0.799 2 N CB 0.424 38.885 38.487 -0.044 0.000 1.554 2 N HN 0.578 nan 8.380 nan 0.000 0.541 3 I N -0.408 120.103 120.570 -0.099 0.000 2.264 3 I HA -0.044 4.125 4.170 -0.001 0.000 0.248 3 I C 1.150 177.086 176.117 -0.301 0.000 1.111 3 I CA 1.353 62.529 61.300 -0.206 0.000 1.382 3 I CB -0.553 37.278 38.000 -0.281 0.000 1.060 3 I HN 0.600 nan 8.210 nan 0.000 0.418 4 F N 0.959 120.815 119.950 -0.157 0.000 2.075 4 F HA -0.191 4.336 4.527 -0.001 0.000 0.297 4 F C 2.520 178.347 175.800 0.045 0.000 1.113 4 F CA 1.915 59.856 58.000 -0.098 0.000 1.218 4 F CB -0.908 38.006 39.000 -0.144 0.000 0.984 4 F HN 0.102 nan 8.300 nan 0.000 0.472 5 E N -0.218 120.030 120.200 0.080 0.000 2.150 5 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 5 E C 2.185 178.716 176.600 -0.114 0.000 0.985 5 E CA 1.116 57.500 56.400 -0.026 0.000 0.814 5 E CB -0.252 29.359 29.700 -0.148 0.000 0.752 5 E HN 0.439 nan 8.360 nan 0.000 0.466 6 M N 0.626 120.079 119.600 -0.245 0.000 2.077 6 M HA -0.163 4.316 4.480 -0.001 0.000 0.261 6 M C 2.131 178.335 176.300 -0.159 0.000 1.070 6 M CA 1.481 56.546 55.300 -0.391 0.000 1.125 6 M CB 0.007 32.347 32.600 -0.433 0.000 1.339 6 M HN 0.120 nan 8.290 nan 0.000 0.409 7 L N -0.176 120.988 121.223 -0.098 0.000 2.083 7 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 7 L C 2.603 179.444 176.870 -0.049 0.000 1.083 7 L CA 1.303 56.097 54.840 -0.078 0.000 0.752 7 L CB -0.623 41.326 42.059 -0.184 0.000 0.899 7 L HN 0.359 nan 8.230 nan 0.000 0.433 8 R N 0.651 121.161 120.500 0.017 0.000 2.115 8 R HA -0.127 4.212 4.340 -0.001 0.000 0.230 8 R C 2.019 178.300 176.300 -0.032 0.000 1.111 8 R CA 1.439 57.493 56.100 -0.077 0.000 0.976 8 R CB -0.342 29.962 30.300 0.007 0.000 0.870 8 R HN 0.288 nan 8.270 nan 0.000 0.445 9 I N 0.325 120.910 120.570 0.026 0.000 2.286 9 I HA -0.187 3.982 4.170 -0.001 0.000 0.245 9 I C 1.345 177.518 176.117 0.092 0.000 1.104 9 I CA 1.276 62.622 61.300 0.077 0.000 1.397 9 I CB -0.183 37.923 38.000 0.177 0.000 1.072 9 I HN 0.181 nan 8.210 nan 0.000 0.417 10 D N 0.372 120.847 120.400 0.125 0.000 2.183 10 D HA -0.113 4.526 4.640 -0.001 0.000 0.203 10 D C 2.004 178.355 176.300 0.084 0.000 0.969 10 D CA 1.026 55.103 54.000 0.129 0.000 0.842 10 D CB 0.043 40.951 40.800 0.181 0.000 0.957 10 D HN 0.347 nan 8.370 nan 0.000 0.484 11 E N -0.056 120.170 120.200 0.043 0.000 2.340 11 E HA 0.223 4.572 4.350 -0.001 0.000 0.198 11 E C 1.362 177.963 176.600 0.001 0.000 0.961 11 E CA 0.443 56.878 56.400 0.059 0.000 0.905 11 E CB 0.862 30.599 29.700 0.062 0.000 0.884 11 E HN 0.165 nan 8.360 nan 0.000 0.491 12 G N 1.764 110.535 108.800 -0.049 0.000 2.750 12 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.228 12 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.228 12 G C -0.896 173.939 174.900 -0.109 0.000 1.367 12 G CA -0.074 44.978 45.100 -0.081 0.000 0.871 12 G HN 0.177 nan 8.290 nan 0.000 0.560 13 L N -0.071 121.087 121.223 -0.109 0.000 2.410 13 L HA 0.905 5.244 4.340 -0.001 0.000 0.270 13 L C -0.067 176.748 176.870 -0.092 0.000 0.983 13 L CA -0.794 53.993 54.840 -0.088 0.000 0.822 13 L CB 1.798 43.813 42.059 -0.073 0.000 1.285 13 L HN 0.816 nan 8.230 nan 0.000 0.409 14 R N 5.517 125.988 120.500 -0.048 0.000 2.538 14 R HA 0.459 4.798 4.340 -0.001 0.000 0.292 14 R C -0.147 176.206 176.300 0.088 0.000 1.008 14 R CA -0.671 55.406 56.100 -0.038 0.000 0.896 14 R CB 1.823 31.988 30.300 -0.225 0.000 1.187 14 R HN 0.720 nan 8.270 nan 0.000 0.440 15 L N 1.307 122.567 121.223 0.062 0.000 2.592 15 L HA 0.190 4.529 4.340 -0.001 0.000 0.227 15 L C 0.448 177.372 176.870 0.090 0.000 1.127 15 L CA 0.406 55.289 54.840 0.071 0.000 0.884 15 L CB -0.147 41.935 42.059 0.038 0.000 1.065 15 L HN 0.329 nan 8.230 nan 0.000 0.457 16 K N 0.717 121.193 120.400 0.128 0.000 2.318 16 K HA 0.451 4.770 4.320 -0.001 0.000 0.249 16 K C -0.255 176.469 176.600 0.206 0.000 0.942 16 K CA -0.603 55.761 56.287 0.129 0.000 0.808 16 K CB 1.511 34.068 32.500 0.095 0.000 1.189 16 K HN -0.126 nan 8.250 nan 0.000 0.428 17 I N 5.010 125.662 120.570 0.136 0.000 2.919 17 I HA -0.055 4.114 4.170 -0.001 0.000 0.303 17 I C -0.157 176.096 176.117 0.228 0.000 1.221 17 I CA 0.627 62.002 61.300 0.127 0.000 1.444 17 I CB -0.217 37.801 38.000 0.030 0.000 1.331 17 I HN 0.655 nan 8.210 nan 0.000 0.572 18 Y N 4.168 124.570 120.300 0.170 0.000 2.677 18 Y HA 0.635 5.184 4.550 -0.001 0.000 0.334 18 Y C -1.134 174.867 175.900 0.168 0.000 1.154 18 Y CA -1.617 56.573 58.100 0.149 0.000 1.070 18 Y CB 0.912 39.424 38.460 0.086 0.000 1.294 18 Y HN 0.263 nan 8.280 nan 0.000 0.475 19 K N 2.166 122.640 120.400 0.123 0.000 2.159 19 K HA 0.215 4.534 4.320 -0.001 0.000 0.266 19 K C -0.827 175.813 176.600 0.067 0.000 0.975 19 K CA -0.809 55.446 56.287 -0.053 0.000 0.865 19 K CB 1.107 33.542 32.500 -0.108 0.000 1.087 19 K HN 0.853 nan 8.250 nan 0.000 0.446 20 D N 0.596 120.976 120.400 -0.035 0.000 2.398 20 D HA -0.083 4.556 4.640 -0.001 0.000 0.264 20 D C 1.155 177.480 176.300 0.042 0.000 1.263 20 D CA -0.121 53.939 54.000 0.099 0.000 1.037 20 D CB 0.018 40.875 40.800 0.095 0.000 1.101 20 D HN 0.561 nan 8.370 nan 0.000 0.551 21 T N -3.231 111.357 114.554 0.057 0.000 2.962 21 T HA -0.108 4.242 4.350 -0.001 0.000 0.270 21 T C 1.077 175.734 174.700 -0.072 0.000 1.088 21 T CA 0.803 62.909 62.100 0.009 0.000 1.127 21 T CB -0.234 68.654 68.868 0.034 0.000 0.883 21 T HN 0.394 nan 8.240 nan 0.000 0.493 22 E N 0.939 121.051 120.200 -0.147 0.000 2.474 22 E HA 0.226 4.576 4.350 -0.001 0.000 0.194 22 E C 1.635 177.885 176.600 -0.583 0.000 1.041 22 E CA 0.585 56.775 56.400 -0.350 0.000 0.874 22 E CB 0.092 29.533 29.700 -0.432 0.000 0.914 22 E HN 0.745 nan 8.360 nan 0.000 0.498 23 G N 1.163 109.706 108.800 -0.428 0.000 2.141 23 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.231 23 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.231 23 G C -0.305 174.324 174.900 -0.451 0.000 0.984 23 G CA -0.104 44.759 45.100 -0.394 0.000 0.660 23 G HN 0.127 nan 8.290 nan 0.000 0.525 24 Y N -0.391 119.791 120.300 -0.198 0.000 2.320 24 Y HA 0.632 5.181 4.550 -0.001 0.000 0.324 24 Y C 0.719 176.457 175.900 -0.270 0.000 1.190 24 Y CA -1.894 56.061 58.100 -0.242 0.000 1.215 24 Y CB 0.467 38.850 38.460 -0.127 0.000 1.221 24 Y HN 0.149 nan 8.280 nan 0.000 0.486 25 Y N 1.498 121.843 120.300 0.075 0.000 2.569 25 Y HA 0.232 4.781 4.550 -0.001 0.000 0.332 25 Y C 0.605 176.415 175.900 -0.150 0.000 1.120 25 Y CA 0.041 58.103 58.100 -0.063 0.000 1.416 25 Y CB -0.012 38.433 38.460 -0.025 0.000 1.210 25 Y HN 0.528 nan 8.280 nan 0.000 0.528 26 T N 4.582 119.028 114.554 -0.181 0.000 2.865 26 T HA 0.746 5.095 4.350 -0.001 0.000 0.294 26 T C -1.159 173.337 174.700 -0.340 0.000 1.119 26 T CA -0.738 61.154 62.100 -0.347 0.000 1.007 26 T CB 2.175 70.686 68.868 -0.594 0.000 1.225 26 T HN 0.499 nan 8.240 nan 0.000 0.515 27 I N -0.625 119.925 120.570 -0.035 0.000 3.093 27 I HA 0.573 4.742 4.170 -0.001 0.000 0.308 27 I C 0.425 176.723 176.117 0.302 0.000 1.303 27 I CA 0.310 61.722 61.300 0.187 0.000 0.975 27 I CB 1.614 39.700 38.000 0.143 0.000 1.286 27 I HN 0.937 nan 8.210 nan 0.000 0.459 28 G N 4.300 113.265 108.800 0.276 0.000 2.527 28 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.268 28 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.268 28 G C -0.162 174.830 174.900 0.154 0.000 1.175 28 G CA 0.226 45.432 45.100 0.175 0.000 0.962 28 G HN 0.759 nan 8.290 nan 0.000 0.560 29 I N 2.758 123.363 120.570 0.057 0.000 2.234 29 I HA 0.457 4.626 4.170 -0.001 0.000 0.287 29 I C 1.486 177.708 176.117 0.175 0.000 1.131 29 I CA 0.973 62.213 61.300 -0.100 0.000 1.335 29 I CB 0.054 37.624 38.000 -0.716 0.000 1.511 29 I HN 1.817 nan 8.210 nan 0.000 0.588 30 G N 2.642 111.626 108.800 0.307 0.000 2.198 30 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.260 30 G C 0.210 175.277 174.900 0.277 0.000 1.025 30 G CA 0.010 45.340 45.100 0.382 0.000 0.769 30 G HN 0.731 nan 8.290 nan 0.000 0.507 31 H N -0.205 118.967 119.070 0.169 0.000 3.004 31 H HA 0.512 5.067 4.556 -0.001 0.000 0.267 31 H C 0.773 176.105 175.328 0.006 0.000 1.165 31 H CA -0.767 55.324 56.048 0.072 0.000 1.450 31 H CB 0.286 30.108 29.762 0.100 0.000 1.488 31 H HN 0.384 nan 8.280 nan 0.000 0.478 32 L N 5.363 126.340 121.223 -0.411 0.000 2.499 32 L HA 0.020 4.360 4.340 -0.001 0.000 0.273 32 L C -0.123 176.535 176.870 -0.354 0.000 1.195 32 L CA 0.589 55.249 54.840 -0.300 0.000 0.882 32 L CB 0.263 42.169 42.059 -0.256 0.000 1.133 32 L HN 0.875 nan 8.230 nan 0.000 0.483 33 L N 2.933 124.076 121.223 -0.132 0.000 2.286 33 L HA 0.268 4.607 4.340 -0.001 0.000 0.203 33 L C 0.728 177.570 176.870 -0.048 0.000 1.068 33 L CA 0.637 55.452 54.840 -0.042 0.000 0.811 33 L CB 0.116 42.204 42.059 0.049 0.000 0.989 33 L HN 0.795 nan 8.230 nan 0.000 0.467 34 T N -1.743 112.790 114.554 -0.035 0.000 2.886 34 T HA 0.199 4.548 4.350 -0.001 0.000 0.330 34 T C -0.361 174.269 174.700 -0.117 0.000 1.488 34 T CA -0.634 61.434 62.100 -0.053 0.000 1.054 34 T CB 1.507 70.392 68.868 0.027 0.000 1.348 34 T HN -0.027 nan 8.240 nan 0.000 0.489 35 K N 1.164 121.415 120.400 -0.249 0.000 2.393 35 K HA 0.164 4.483 4.320 -0.001 0.000 0.193 35 K C 0.990 177.566 176.600 -0.041 0.000 1.026 35 K CA -0.052 55.968 56.287 -0.445 0.000 1.064 35 K CB 0.341 32.452 32.500 -0.648 0.000 0.833 35 K HN 0.500 nan 8.250 nan 0.000 0.521 36 S N 1.857 117.576 115.700 0.030 0.000 2.576 36 S HA 0.112 4.581 4.470 -0.001 0.000 0.276 36 S C -1.845 172.873 174.600 0.196 0.000 1.339 36 S CA -1.265 56.994 58.200 0.098 0.000 1.039 36 S CB 0.895 64.140 63.200 0.074 0.000 0.902 36 S HN -0.114 nan 8.310 nan 0.000 0.516 37 P HA 0.076 nan 4.420 nan 0.000 0.233 37 P C 0.103 177.592 177.300 0.316 0.000 1.167 37 P CA 0.408 63.618 63.100 0.183 0.000 0.770 37 P CB 0.035 31.797 31.700 0.104 0.000 0.837 38 S N 0.011 115.861 115.700 0.250 0.000 2.475 38 S HA 0.201 4.670 4.470 -0.001 0.000 0.281 38 S C 0.978 175.591 174.600 0.022 0.000 1.198 38 S CA -0.698 57.596 58.200 0.156 0.000 1.063 38 S CB 0.193 63.432 63.200 0.065 0.000 0.972 38 S HN -0.129 nan 8.310 nan 0.000 0.486 39 L N 5.772 126.919 121.223 -0.127 0.000 2.265 39 L HA 0.047 4.386 4.340 -0.001 0.000 0.215 39 L C 1.698 178.389 176.870 -0.297 0.000 1.117 39 L CA 1.727 56.269 54.840 -0.497 0.000 0.782 39 L CB -0.488 41.378 42.059 -0.321 0.000 0.914 39 L HN 0.673 nan 8.230 nan 0.000 0.441 40 N N -0.312 118.304 118.700 -0.141 0.000 2.333 40 N HA 0.019 4.758 4.740 -0.001 0.000 0.178 40 N C 1.799 177.263 175.510 -0.078 0.000 1.018 40 N CA 1.122 54.116 53.050 -0.093 0.000 0.882 40 N CB -0.110 38.349 38.487 -0.047 0.000 0.984 40 N HN 0.456 nan 8.380 nan 0.000 0.434 41 A N 1.130 123.915 122.820 -0.058 0.000 2.015 41 A HA 0.078 4.397 4.320 -0.001 0.000 0.219 41 A C 2.312 179.867 177.584 -0.049 0.000 1.163 41 A CA 1.610 53.628 52.037 -0.031 0.000 0.646 41 A CB -0.425 18.578 19.000 0.004 0.000 0.806 41 A HN 0.298 nan 8.150 nan 0.000 0.448 42 A N -0.105 122.644 122.820 -0.117 0.000 1.897 42 A HA -0.070 4.250 4.320 -0.001 0.000 0.215 42 A C 2.072 179.588 177.584 -0.113 0.000 1.181 42 A CA 1.633 53.586 52.037 -0.141 0.000 0.620 42 A CB -0.324 18.443 19.000 -0.389 0.000 0.821 42 A HN 0.501 nan 8.150 nan 0.000 0.443 43 K N -0.385 119.935 120.400 -0.133 0.000 2.097 43 K HA -0.062 4.257 4.320 -0.001 0.000 0.205 43 K C 2.396 178.968 176.600 -0.045 0.000 1.050 43 K CA 1.193 57.430 56.287 -0.084 0.000 0.938 43 K CB -0.174 32.276 32.500 -0.082 0.000 0.718 43 K HN 0.401 nan 8.250 nan 0.000 0.442 44 S N 0.863 116.537 115.700 -0.042 0.000 2.343 44 S HA -0.160 4.309 4.470 -0.001 0.000 0.219 44 S C 1.812 176.406 174.600 -0.010 0.000 1.033 44 S CA 1.242 59.429 58.200 -0.022 0.000 1.014 44 S CB -0.101 63.087 63.200 -0.020 0.000 0.915 44 S HN 0.210 nan 8.310 nan 0.000 0.435 45 E N 0.848 121.045 120.200 -0.006 0.000 2.085 45 E HA -0.143 4.207 4.350 -0.001 0.000 0.194 45 E C 2.108 178.724 176.600 0.027 0.000 0.994 45 E CA 0.870 57.278 56.400 0.014 0.000 0.801 45 E CB -0.670 29.041 29.700 0.019 0.000 0.743 45 E HN 0.443 nan 8.360 nan 0.000 0.453 46 L N 1.930 123.164 121.223 0.018 0.000 2.012 46 L HA -0.199 4.140 4.340 -0.001 0.000 0.210 46 L C 1.584 178.460 176.870 0.009 0.000 1.073 46 L CA 2.006 56.860 54.840 0.023 0.000 0.748 46 L CB -0.517 41.548 42.059 0.011 0.000 0.891 46 L HN -0.072 nan 8.230 nan 0.000 0.431 47 D N -0.566 119.834 120.400 0.000 0.000 2.144 47 D HA -0.191 4.448 4.640 -0.001 0.000 0.200 47 D C 2.132 178.431 176.300 -0.000 0.000 0.978 47 D CA 1.068 55.067 54.000 -0.002 0.000 0.833 47 D CB -0.075 40.722 40.800 -0.006 0.000 0.961 47 D HN 0.404 nan 8.370 nan 0.000 0.470 48 K N 0.679 121.081 120.400 0.003 0.000 2.032 48 K HA -0.124 4.195 4.320 -0.001 0.000 0.209 48 K C 1.992 178.596 176.600 0.007 0.000 1.048 48 K CA 1.296 57.586 56.287 0.006 0.000 0.927 48 K CB -0.022 32.483 32.500 0.010 0.000 0.712 48 K HN 0.015 nan 8.250 nan 0.000 0.441 49 A N 1.050 123.876 122.820 0.011 0.000 1.933 49 A HA -0.117 4.202 4.320 -0.001 0.000 0.218 49 A C 1.915 179.485 177.584 -0.024 0.000 1.175 49 A CA 1.256 53.291 52.037 -0.002 0.000 0.628 49 A CB -0.270 18.727 19.000 -0.004 0.000 0.814 49 A HN 0.287 nan 8.150 nan 0.000 0.444 50 I N -1.886 118.673 120.570 -0.018 0.000 3.035 50 I HA 0.132 4.302 4.170 -0.001 0.000 0.271 50 I C 1.745 177.856 176.117 -0.009 0.000 1.190 50 I CA 1.346 62.636 61.300 -0.018 0.000 1.472 50 I CB -1.246 36.746 38.000 -0.013 0.000 1.116 50 I HN 0.513 nan 8.210 nan 0.000 0.443 51 G N 2.993 111.789 108.800 -0.006 0.000 2.142 51 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.225 51 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.225 51 G C 0.325 175.223 174.900 -0.003 0.000 1.015 51 G CA 0.457 45.555 45.100 -0.004 0.000 0.716 51 G HN 0.609 nan 8.290 nan 0.000 0.508 52 R N -2.112 118.386 120.500 -0.003 0.000 2.733 52 R HA 0.527 4.866 4.340 -0.001 0.000 0.272 52 R C -1.118 175.180 176.300 -0.003 0.000 1.029 52 R CA -0.997 55.102 56.100 -0.003 0.000 0.888 52 R CB 0.209 30.508 30.300 -0.002 0.000 1.251 52 R HN -0.007 nan 8.270 nan 0.000 0.464 53 N N 0.161 118.859 118.700 -0.003 0.000 2.402 53 N HA 0.178 4.917 4.740 -0.001 0.000 0.259 53 N C -0.206 175.302 175.510 -0.003 0.000 1.167 53 N CA -0.220 52.827 53.050 -0.004 0.000 0.949 53 N CB 0.611 39.096 38.487 -0.004 0.000 1.212 53 N HN 0.509 nan 8.380 nan 0.000 0.493 54 C N 1.338 120.636 119.300 -0.004 0.000 2.551 54 C HA 0.233 4.692 4.460 -0.001 0.000 0.277 54 C C 0.951 175.940 174.990 -0.001 0.000 1.349 54 C CA -0.381 58.636 59.018 -0.001 0.000 1.750 54 C CB -1.366 26.375 27.740 0.002 0.000 2.058 54 C HN 0.905 nan 8.230 nan 0.000 0.518 55 N N 0.230 118.926 118.700 -0.007 0.000 2.714 55 N HA -0.126 4.613 4.740 -0.001 0.000 0.253 55 N C 0.778 176.283 175.510 -0.008 0.000 1.024 55 N CA 1.266 54.310 53.050 -0.010 0.000 0.726 55 N CB -1.268 37.215 38.487 -0.006 0.000 0.908 55 N HN 0.884 nan 8.380 nan 0.000 0.542 56 G N -2.209 106.584 108.800 -0.012 0.000 2.196 56 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.268 56 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.268 56 G C 0.056 174.967 174.900 0.019 0.000 0.975 56 G CA 0.658 45.754 45.100 -0.006 0.000 0.648 56 G HN 0.892 nan 8.290 nan 0.000 0.538 57 V N 1.435 121.360 119.914 0.018 0.000 2.789 57 V HA 0.800 4.919 4.120 -0.001 0.000 0.311 57 V C 0.397 176.506 176.094 0.025 0.000 1.073 57 V CA -0.356 61.961 62.300 0.028 0.000 0.921 57 V CB 2.002 33.838 31.823 0.022 0.000 1.009 57 V HN 0.728 nan 8.190 nan 0.000 0.426 58 I N 0.891 121.480 120.570 0.032 0.000 3.145 58 I HA 0.894 5.063 4.170 -0.001 0.000 0.313 58 I C 0.065 176.197 176.117 0.024 0.000 1.122 58 I CA -0.615 60.700 61.300 0.025 0.000 0.987 58 I CB 2.571 40.588 38.000 0.028 0.000 1.236 58 I HN 0.656 nan 8.210 nan 0.000 0.453 59 T N -1.215 113.351 114.554 0.019 0.000 2.912 59 T HA 0.342 4.691 4.350 -0.001 0.000 0.280 59 T C 0.739 175.451 174.700 0.020 0.000 0.989 59 T CA -0.593 61.517 62.100 0.016 0.000 0.995 59 T CB 1.863 70.738 68.868 0.011 0.000 1.077 59 T HN 0.868 nan 8.240 nan 0.000 0.531 60 K N 0.090 120.500 120.400 0.017 0.000 2.063 60 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 60 K C 1.443 178.058 176.600 0.025 0.000 1.048 60 K CA 2.032 58.330 56.287 0.018 0.000 0.928 60 K CB -0.379 32.128 32.500 0.011 0.000 0.713 60 K HN 0.621 nan 8.250 nan 0.000 0.442 61 D N 0.548 120.959 120.400 0.018 0.000 2.117 61 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 61 D C 1.707 178.023 176.300 0.026 0.000 0.987 61 D CA 1.199 55.210 54.000 0.019 0.000 0.829 61 D CB -0.038 40.768 40.800 0.009 0.000 0.961 61 D HN 0.344 nan 8.370 nan 0.000 0.460 62 E N 0.228 120.441 120.200 0.021 0.000 2.077 62 E HA -0.114 4.235 4.350 -0.001 0.000 0.193 62 E C 2.082 178.699 176.600 0.030 0.000 0.989 62 E CA 0.979 57.390 56.400 0.017 0.000 0.800 62 E CB -0.057 29.649 29.700 0.010 0.000 0.746 62 E HN 0.217 nan 8.360 nan 0.000 0.452 63 A N 1.180 124.026 122.820 0.044 0.000 1.902 63 A HA -0.237 4.083 4.320 -0.001 0.000 0.217 63 A C 1.909 179.569 177.584 0.125 0.000 1.181 63 A CA 1.495 53.572 52.037 0.068 0.000 0.623 63 A CB -0.351 18.681 19.000 0.054 0.000 0.818 63 A HN 0.148 nan 8.150 nan 0.000 0.443 64 E N -0.748 119.525 120.200 0.121 0.000 2.152 64 E HA -0.149 4.200 4.350 -0.001 0.000 0.192 64 E C 2.035 178.744 176.600 0.180 0.000 0.983 64 E CA 1.184 57.700 56.400 0.192 0.000 0.818 64 E CB -0.036 29.733 29.700 0.115 0.000 0.758 64 E HN 0.653 nan 8.360 nan 0.000 0.467 65 K N 0.794 121.255 120.400 0.102 0.000 2.025 65 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 65 K C 2.008 178.666 176.600 0.096 0.000 1.049 65 K CA 0.870 57.201 56.287 0.073 0.000 0.933 65 K CB -0.009 32.510 32.500 0.031 0.000 0.714 65 K HN 0.055 nan 8.250 nan 0.000 0.438 66 L N 0.198 121.466 121.223 0.075 0.000 2.042 66 L HA -0.189 4.150 4.340 -0.001 0.000 0.210 66 L C 2.436 179.457 176.870 0.252 0.000 1.076 66 L CA 1.065 55.926 54.840 0.036 0.000 0.749 66 L CB -0.546 41.425 42.059 -0.146 0.000 0.893 66 L HN 0.237 nan 8.230 nan 0.000 0.432 67 F N 1.576 121.619 119.950 0.156 0.000 2.095 67 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 67 F C 2.451 178.446 175.800 0.324 0.000 1.104 67 F CA 1.492 59.658 58.000 0.276 0.000 1.232 67 F CB -0.606 38.543 39.000 0.248 0.000 0.987 67 F HN 0.126 nan 8.300 nan 0.000 0.475 68 N N 0.472 119.333 118.700 0.268 0.000 2.149 68 N HA -0.191 4.548 4.740 -0.001 0.000 0.188 68 N C 1.836 177.440 175.510 0.156 0.000 1.019 68 N CA 1.490 54.649 53.050 0.182 0.000 0.857 68 N CB -0.490 38.038 38.487 0.069 0.000 0.997 68 N HN 0.532 nan 8.380 nan 0.000 0.426 69 Q N 0.227 120.115 119.800 0.146 0.000 2.079 69 Q HA -0.076 4.263 4.340 -0.001 0.000 0.200 69 Q C 1.038 177.118 176.000 0.133 0.000 0.974 69 Q CA 0.964 56.834 55.803 0.113 0.000 0.840 69 Q CB 0.050 28.841 28.738 0.088 0.000 0.898 69 Q HN 0.328 nan 8.270 nan 0.000 0.430 70 D N -0.018 120.512 120.400 0.216 0.000 2.144 70 D HA -0.108 4.531 4.640 -0.001 0.000 0.200 70 D C 1.959 178.397 176.300 0.229 0.000 0.978 70 D CA 0.831 54.971 54.000 0.232 0.000 0.833 70 D CB -0.026 40.980 40.800 0.343 0.000 0.961 70 D HN 0.054 nan 8.370 nan 0.000 0.470 71 V N 1.142 121.162 119.914 0.177 0.000 2.307 71 V HA -0.220 3.899 4.120 -0.001 0.000 0.245 71 V C 2.175 178.262 176.094 -0.012 0.000 1.045 71 V CA 1.739 64.030 62.300 -0.015 0.000 1.024 71 V CB -0.429 31.084 31.823 -0.516 0.000 0.651 71 V HN 0.074 nan 8.190 nan 0.000 0.449 72 D N 0.474 120.889 120.400 0.026 0.000 2.092 72 D HA -0.165 4.474 4.640 -0.001 0.000 0.193 72 D C 2.150 178.455 176.300 0.008 0.000 0.994 72 D CA 1.770 55.784 54.000 0.023 0.000 0.828 72 D CB -0.208 40.621 40.800 0.049 0.000 0.963 72 D HN 0.346 nan 8.370 nan 0.000 0.450 73 A N 0.556 123.391 122.820 0.024 0.000 1.908 73 A HA -0.017 4.302 4.320 -0.001 0.000 0.218 73 A C 2.395 179.971 177.584 -0.013 0.000 1.181 73 A CA 2.560 54.601 52.037 0.006 0.000 0.627 73 A CB -1.132 17.878 19.000 0.016 0.000 0.818 73 A HN 0.333 nan 8.150 nan 0.000 0.445 74 A N -0.455 122.370 122.820 0.009 0.000 1.865 74 A HA -0.061 4.258 4.320 -0.001 0.000 0.217 74 A C 2.248 179.799 177.584 -0.055 0.000 1.191 74 A CA 2.018 54.057 52.037 0.003 0.000 0.623 74 A CB -1.178 17.880 19.000 0.097 0.000 0.826 74 A HN 0.467 nan 8.150 nan 0.000 0.444 75 V N -0.023 119.847 119.914 -0.073 0.000 2.282 75 V HA -0.326 3.794 4.120 -0.001 0.000 0.249 75 V C 2.656 178.642 176.094 -0.181 0.000 1.057 75 V CA 2.467 64.672 62.300 -0.158 0.000 1.032 75 V CB -0.889 30.865 31.823 -0.115 0.000 0.645 75 V HN 0.531 nan 8.190 nan 0.000 0.447 76 R N -0.022 120.417 120.500 -0.101 0.000 2.096 76 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 76 R C 2.456 178.706 176.300 -0.084 0.000 1.127 76 R CA 1.404 57.456 56.100 -0.080 0.000 0.968 76 R CB -0.750 29.524 30.300 -0.042 0.000 0.861 76 R HN 0.619 nan 8.270 nan 0.000 0.440 77 G N 0.876 109.629 108.800 -0.078 0.000 2.402 77 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.216 77 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.216 77 G C 1.427 176.272 174.900 -0.091 0.000 1.162 77 G CA 0.404 45.462 45.100 -0.070 0.000 0.777 77 G HN 0.147 nan 8.290 nan 0.000 0.539 78 I N 0.567 121.056 120.570 -0.135 0.000 2.163 78 I HA -0.186 3.983 4.170 -0.001 0.000 0.243 78 I C 2.640 178.652 176.117 -0.175 0.000 1.085 78 I CA 0.912 62.108 61.300 -0.174 0.000 1.347 78 I CB -0.169 37.631 38.000 -0.334 0.000 1.044 78 I HN 0.125 nan 8.210 nan 0.000 0.408 79 L N -0.148 120.950 121.223 -0.208 0.000 2.191 79 L HA -0.154 4.185 4.340 -0.001 0.000 0.212 79 L C 2.363 179.191 176.870 -0.070 0.000 1.103 79 L CA 1.139 55.895 54.840 -0.140 0.000 0.769 79 L CB -0.514 41.468 42.059 -0.129 0.000 0.908 79 L HN 0.178 nan 8.230 nan 0.000 0.438 80 R N -0.559 119.903 120.500 -0.064 0.000 2.300 80 R HA 0.068 4.408 4.340 -0.001 0.000 0.199 80 R C 0.568 176.850 176.300 -0.030 0.000 0.920 80 R CA -0.123 55.954 56.100 -0.038 0.000 1.046 80 R CB 0.006 30.285 30.300 -0.035 0.000 0.984 80 R HN 0.231 nan 8.270 nan 0.000 0.493 81 N N 0.607 119.286 118.700 -0.034 0.000 2.422 81 N HA 0.105 4.845 4.740 -0.001 0.000 0.266 81 N C 0.384 175.889 175.510 -0.009 0.000 1.007 81 N CA 0.056 53.093 53.050 -0.022 0.000 0.941 81 N CB 1.776 40.246 38.487 -0.027 0.000 1.115 81 N HN 0.008 nan 8.380 nan 0.000 0.492 82 A N 4.179 126.997 122.820 -0.003 0.000 2.019 82 A HA -0.114 4.206 4.320 -0.001 0.000 0.219 82 A C 1.864 179.455 177.584 0.010 0.000 1.164 82 A CA 1.423 53.462 52.037 0.004 0.000 0.644 82 A CB 0.010 19.012 19.000 0.003 0.000 0.805 82 A HN 0.698 nan 8.150 nan 0.000 0.449 83 K N -0.880 119.526 120.400 0.010 0.000 2.314 83 K HA 0.310 4.629 4.320 -0.001 0.000 0.198 83 K C 1.545 178.159 176.600 0.024 0.000 1.045 83 K CA 0.396 56.693 56.287 0.016 0.000 0.988 83 K CB 0.004 32.514 32.500 0.016 0.000 0.783 83 K HN 0.475 nan 8.250 nan 0.000 0.484 84 L N -0.150 121.085 121.223 0.020 0.000 2.221 84 L HA 0.085 4.424 4.340 -0.001 0.000 0.202 84 L C 2.233 179.145 176.870 0.069 0.000 1.074 84 L CA 0.476 55.337 54.840 0.035 0.000 0.795 84 L CB -0.245 41.819 42.059 0.008 0.000 0.960 84 L HN 0.047 nan 8.230 nan 0.000 0.458 85 K N 0.937 121.362 120.400 0.043 0.000 2.059 85 K HA -0.201 4.119 4.320 -0.001 0.000 0.212 85 K C -0.614 176.058 176.600 0.120 0.000 1.050 85 K CA 1.985 58.314 56.287 0.069 0.000 0.927 85 K CB -0.784 31.733 32.500 0.027 0.000 0.714 85 K HN 0.161 nan 8.250 nan 0.000 0.447 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.383 178.735 177.300 0.086 0.000 1.149 86 P CA 0.928 64.072 63.100 0.073 0.000 0.817 86 P CB 0.033 31.759 31.700 0.043 0.000 0.785 87 V N -1.161 118.811 119.914 0.098 0.000 2.307 87 V HA -0.257 3.862 4.120 -0.001 0.000 0.245 87 V C 2.414 178.593 176.094 0.142 0.000 1.045 87 V CA 1.659 64.019 62.300 0.101 0.000 1.024 87 V CB -1.541 30.331 31.823 0.082 0.000 0.651 87 V HN -0.007 nan 8.190 nan 0.000 0.449 88 Y N 1.627 121.957 120.300 0.050 0.000 2.128 88 Y HA -0.285 4.263 4.550 -0.003 0.000 0.284 88 Y C 2.420 178.351 175.900 0.051 0.000 1.154 88 Y CA 2.196 60.328 58.100 0.055 0.000 1.149 88 Y CB -0.384 38.098 38.460 0.036 0.000 0.976 88 Y HN 0.306 nan 8.280 nan 0.000 0.505 89 D N -0.798 119.703 120.400 0.169 0.000 2.178 89 D HA -0.171 4.468 4.640 -0.001 0.000 0.201 89 D C 2.413 178.721 176.300 0.014 0.000 0.980 89 D CA 1.633 55.681 54.000 0.080 0.000 0.842 89 D CB -0.516 40.348 40.800 0.107 0.000 0.948 89 D HN 0.500 nan 8.370 nan 0.000 0.472 90 S N -0.414 115.306 115.700 0.033 0.000 2.453 90 S HA -0.034 4.435 4.470 -0.001 0.000 0.231 90 S C 1.082 175.708 174.600 0.044 0.000 1.005 90 S CA 0.038 58.260 58.200 0.037 0.000 0.949 90 S CB -0.248 62.980 63.200 0.046 0.000 0.774 90 S HN 0.117 nan 8.310 nan 0.000 0.510 91 L N 3.100 124.324 121.223 0.002 0.000 2.418 91 L HA 0.336 4.675 4.340 -0.001 0.000 0.265 91 L C 0.667 177.492 176.870 -0.075 0.000 1.143 91 L CA -0.840 54.004 54.840 0.006 0.000 0.809 91 L CB 0.508 42.557 42.059 -0.017 0.000 1.124 91 L HN 0.414 nan 8.230 nan 0.000 0.456 92 D N 1.428 121.791 120.400 -0.062 0.000 2.398 92 D HA 0.076 4.715 4.640 -0.001 0.000 0.247 92 D C 0.765 176.974 176.300 -0.151 0.000 1.227 92 D CA -0.160 53.782 54.000 -0.097 0.000 0.980 92 D CB 1.327 42.068 40.800 -0.099 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.477 123.223 122.820 -0.123 0.000 1.933 93 A HA -0.094 4.226 4.320 -0.001 0.000 0.218 93 A C 2.377 179.866 177.584 -0.159 0.000 1.175 93 A CA 1.373 53.343 52.037 -0.113 0.000 0.628 93 A CB -0.844 18.135 19.000 -0.036 0.000 0.814 93 A HN 0.433 nan 8.150 nan 0.000 0.444 94 V N -0.035 119.723 119.914 -0.260 0.000 2.307 94 V HA -0.260 3.859 4.120 -0.001 0.000 0.245 94 V C 2.588 178.376 176.094 -0.510 0.000 1.045 94 V CA 2.181 64.169 62.300 -0.519 0.000 1.024 94 V CB -0.846 30.518 31.823 -0.766 0.000 0.651 94 V HN 0.529 nan 8.190 nan 0.000 0.449 95 R N -0.203 120.061 120.500 -0.393 0.000 2.105 95 R HA -0.167 4.172 4.340 -0.001 0.000 0.239 95 R C 2.529 178.705 176.300 -0.207 0.000 1.135 95 R CA 1.562 57.480 56.100 -0.303 0.000 0.967 95 R CB -0.398 29.807 30.300 -0.158 0.000 0.861 95 R HN 0.465 nan 8.270 nan 0.000 0.442 96 R N -0.067 120.317 120.500 -0.193 0.000 2.091 96 R HA -0.160 4.179 4.340 -0.001 0.000 0.238 96 R C 2.440 178.716 176.300 -0.041 0.000 1.136 96 R CA 1.659 57.658 56.100 -0.168 0.000 0.959 96 R CB -0.514 29.563 30.300 -0.373 0.000 0.856 96 R HN 0.289 nan 8.270 nan 0.000 0.437 97 C N -0.132 119.103 119.300 -0.109 0.000 2.413 97 C HA -0.146 4.313 4.460 -0.001 0.000 0.276 97 C C 2.915 177.811 174.990 -0.156 0.000 1.248 97 C CA 0.896 59.871 59.018 -0.073 0.000 1.742 97 C CB -0.996 26.755 27.740 0.018 0.000 2.017 97 C HN 0.622 nan 8.230 nan 0.000 0.481 98 A N -0.376 122.221 122.820 -0.371 0.000 1.933 98 A HA -0.131 4.188 4.320 -0.001 0.000 0.218 98 A C 2.018 179.387 177.584 -0.358 0.000 1.175 98 A CA 1.587 53.261 52.037 -0.604 0.000 0.628 98 A CB -0.542 17.551 19.000 -1.511 0.000 0.814 98 A HN 0.507 nan 8.150 nan 0.000 0.444 99 L N -0.188 120.991 121.223 -0.073 0.000 2.109 99 L HA 0.011 4.351 4.340 -0.001 0.000 0.207 99 L C 2.185 179.116 176.870 0.101 0.000 1.086 99 L CA 1.429 56.394 54.840 0.208 0.000 0.760 99 L CB -0.356 41.904 42.059 0.336 0.000 0.910 99 L HN 0.424 nan 8.230 nan 0.000 0.437 100 I N -0.344 120.278 120.570 0.088 0.000 2.286 100 I HA -0.293 3.877 4.170 -0.001 0.000 0.248 100 I C 2.327 178.480 176.117 0.061 0.000 1.115 100 I CA 1.238 62.578 61.300 0.066 0.000 1.392 100 I CB -0.581 37.445 38.000 0.044 0.000 1.065 100 I HN 0.424 nan 8.210 nan 0.000 0.418 101 N N 1.495 120.208 118.700 0.021 0.000 2.069 101 N HA -0.193 4.546 4.740 -0.001 0.000 0.191 101 N C 1.959 177.534 175.510 0.108 0.000 1.031 101 N CA 1.777 54.862 53.050 0.057 0.000 0.852 101 N CB -0.113 38.397 38.487 0.038 0.000 1.018 101 N HN 0.275 nan 8.380 nan 0.000 0.423 102 M N -0.044 119.566 119.600 0.016 0.000 2.108 102 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 102 M C 2.225 178.475 176.300 -0.084 0.000 1.066 102 M CA 1.129 56.352 55.300 -0.129 0.000 1.107 102 M CB -0.208 32.182 32.600 -0.349 0.000 1.356 102 M HN -0.050 nan 8.290 nan 0.000 0.406 103 V N -0.072 119.830 119.914 -0.019 0.000 2.295 103 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 103 V C 2.127 178.254 176.094 0.056 0.000 1.049 103 V CA 2.004 64.301 62.300 -0.006 0.000 1.024 103 V CB -0.801 31.019 31.823 -0.005 0.000 0.648 103 V HN 0.382 nan 8.190 nan 0.000 0.447 104 F N 0.480 120.419 119.950 -0.018 0.000 2.161 104 F HA -0.265 4.261 4.527 -0.002 0.000 0.300 104 F C 2.558 178.382 175.800 0.040 0.000 1.089 104 F CA 2.435 60.448 58.000 0.022 0.000 1.282 104 F CB -0.126 38.905 39.000 0.052 0.000 1.010 104 F HN 0.143 nan 8.300 nan 0.000 0.485 105 Q N -0.098 119.868 119.800 0.276 0.000 2.089 105 Q HA -0.126 4.213 4.340 -0.001 0.000 0.195 105 Q C 1.935 177.984 176.000 0.081 0.000 0.963 105 Q CA 1.676 57.609 55.803 0.217 0.000 0.834 105 Q CB -0.019 28.875 28.738 0.259 0.000 0.906 105 Q HN 0.617 nan 8.270 nan 0.000 0.452 106 M N -2.352 117.255 119.600 0.011 0.000 2.313 106 M HA 0.408 4.887 4.480 -0.001 0.000 0.273 106 M C 0.376 176.655 176.300 -0.035 0.000 1.049 106 M CA 0.427 55.720 55.300 -0.013 0.000 1.004 106 M CB 1.304 33.878 32.600 -0.044 0.000 1.461 106 M HN 0.091 nan 8.290 nan 0.000 0.514 107 G N 2.077 110.843 108.800 -0.056 0.000 2.731 107 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.686 107 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.686 107 G C -0.015 174.854 174.900 -0.053 0.000 1.395 107 G CA 0.126 45.190 45.100 -0.060 0.000 0.870 107 G HN 0.612 nan 8.290 nan 0.000 0.591 108 E N -0.248 119.924 120.200 -0.048 0.000 2.070 108 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 108 E C 2.541 179.127 176.600 -0.024 0.000 1.004 108 E CA 2.257 58.632 56.400 -0.040 0.000 0.805 108 E CB -0.215 29.462 29.700 -0.039 0.000 0.744 108 E HN 0.657 nan 8.360 nan 0.000 0.451 109 T N -0.223 114.322 114.554 -0.015 0.000 2.708 109 T HA -0.125 4.225 4.350 -0.001 0.000 0.266 109 T C 1.709 176.427 174.700 0.030 0.000 1.037 109 T CA 1.256 63.359 62.100 0.004 0.000 1.146 109 T CB -0.676 68.193 68.868 0.001 0.000 0.865 109 T HN 0.418 nan 8.240 nan 0.000 0.435 110 G N 1.131 109.948 108.800 0.029 0.000 2.421 110 G HA2 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G HA3 -0.182 3.777 3.960 -0.001 0.000 0.216 110 G C 1.718 176.684 174.900 0.111 0.000 1.171 110 G CA 0.982 46.130 45.100 0.080 0.000 0.775 110 G HN 0.438 nan 8.290 nan 0.000 0.543 111 V N 1.718 121.602 119.914 -0.049 0.000 2.343 111 V HA -0.131 3.988 4.120 -0.001 0.000 0.247 111 V C 3.338 179.441 176.094 0.014 0.000 1.051 111 V CA 1.905 64.095 62.300 -0.184 0.000 1.036 111 V CB -0.965 30.714 31.823 -0.240 0.000 0.654 111 V HN 0.474 nan 8.190 nan 0.000 0.451 112 A N 0.690 123.528 122.820 0.030 0.000 2.032 112 A HA -0.135 4.184 4.320 -0.001 0.000 0.221 112 A C 2.314 179.957 177.584 0.097 0.000 1.165 112 A CA 1.830 53.897 52.037 0.049 0.000 0.645 112 A CB -1.035 17.979 19.000 0.023 0.000 0.807 112 A HN 0.572 nan 8.150 nan 0.000 0.453 113 G N -1.813 107.080 108.800 0.154 0.000 2.534 113 G HA2 0.037 3.997 3.960 -0.001 0.000 0.217 113 G HA3 0.037 3.997 3.960 -0.001 0.000 0.217 113 G C 0.430 175.431 174.900 0.169 0.000 1.128 113 G CA 0.108 45.296 45.100 0.147 0.000 0.784 113 G HN 0.378 nan 8.290 nan 0.000 0.542 114 F N 2.397 122.329 119.950 -0.032 0.000 2.783 114 F HA 0.232 4.757 4.527 -0.003 0.000 0.338 114 F C 2.012 177.792 175.800 -0.034 0.000 1.178 114 F CA -0.626 57.355 58.000 -0.032 0.000 1.343 114 F CB -0.795 38.172 39.000 -0.056 0.000 1.496 114 F HN -0.078 nan 8.300 nan 0.000 0.583 115 T N -0.314 114.289 114.554 0.081 0.000 2.620 115 T HA -0.295 4.054 4.350 -0.001 0.000 0.267 115 T C 2.051 176.764 174.700 0.022 0.000 1.044 115 T CA 2.032 64.155 62.100 0.039 0.000 1.161 115 T CB -0.110 68.764 68.868 0.010 0.000 0.862 115 T HN 0.377 nan 8.240 nan 0.000 0.438 116 N N 1.059 119.763 118.700 0.006 0.000 2.084 116 N HA -0.054 4.685 4.740 -0.001 0.000 0.190 116 N C 2.218 177.727 175.510 -0.001 0.000 1.030 116 N CA 1.333 54.379 53.050 -0.007 0.000 0.849 116 N CB -0.590 37.884 38.487 -0.021 0.000 1.012 116 N HN 0.328 nan 8.380 nan 0.000 0.423 117 S N 1.516 117.236 115.700 0.033 0.000 2.368 117 S HA 0.042 4.511 4.470 -0.001 0.000 0.224 117 S C 2.214 176.797 174.600 -0.029 0.000 1.029 117 S CA 0.527 58.742 58.200 0.026 0.000 0.988 117 S CB -0.286 62.982 63.200 0.114 0.000 0.838 117 S HN 0.232 nan 8.310 nan 0.000 0.462 118 L N 1.047 122.270 121.223 0.000 0.000 2.042 118 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 118 L C 2.787 179.637 176.870 -0.034 0.000 1.076 118 L CA 1.381 56.207 54.840 -0.024 0.000 0.749 118 L CB -0.443 41.624 42.059 0.012 0.000 0.893 118 L HN 0.271 nan 8.230 nan 0.000 0.432 119 R N 0.145 120.628 120.500 -0.028 0.000 2.075 119 R HA -0.145 4.194 4.340 -0.001 0.000 0.232 119 R C 2.326 178.583 176.300 -0.072 0.000 1.126 119 R CA 1.392 57.467 56.100 -0.041 0.000 0.963 119 R CB -0.097 30.183 30.300 -0.034 0.000 0.858 119 R HN 0.276 nan 8.270 nan 0.000 0.435 120 M N 0.232 119.786 119.600 -0.077 0.000 2.175 120 M HA -0.128 4.351 4.480 -0.001 0.000 0.264 120 M C 2.161 178.361 176.300 -0.167 0.000 1.063 120 M CA 1.375 56.606 55.300 -0.114 0.000 1.119 120 M CB -0.063 32.486 32.600 -0.086 0.000 1.377 120 M HN 0.186 nan 8.290 nan 0.000 0.415 121 L N -0.352 120.798 121.223 -0.121 0.000 2.056 121 L HA -0.234 4.106 4.340 -0.001 0.000 0.207 121 L C 2.628 179.432 176.870 -0.111 0.000 1.078 121 L CA 1.404 56.199 54.840 -0.075 0.000 0.749 121 L CB -0.591 41.420 42.059 -0.080 0.000 0.901 121 L HN 0.396 nan 8.230 nan 0.000 0.433 122 Q N -0.043 119.710 119.800 -0.078 0.000 2.135 122 Q HA -0.253 4.086 4.340 -0.001 0.000 0.204 122 Q C 1.942 177.866 176.000 -0.127 0.000 0.981 122 Q CA 1.500 57.269 55.803 -0.058 0.000 0.856 122 Q CB 0.102 28.820 28.738 -0.033 0.000 0.902 122 Q HN 0.547 nan 8.270 nan 0.000 0.425 123 Q N -0.143 119.547 119.800 -0.184 0.000 2.444 123 Q HA 0.006 4.345 4.340 -0.001 0.000 0.206 123 Q C -0.432 175.338 176.000 -0.383 0.000 0.948 123 Q CA 0.277 55.950 55.803 -0.217 0.000 0.946 123 Q CB 0.395 29.026 28.738 -0.178 0.000 1.027 123 Q HN 0.216 nan 8.270 nan 0.000 0.513 124 K N 0.284 120.289 120.400 -0.657 0.000 3.129 124 K HA -0.200 4.120 4.320 -0.001 0.000 0.273 124 K C -0.654 175.150 176.600 -1.327 0.000 1.123 124 K CA 0.556 55.990 56.287 -1.421 0.000 0.800 124 K CB -1.455 30.517 32.500 -0.881 0.000 1.238 124 K HN 0.244 nan 8.250 nan 0.000 0.492 125 R N 0.497 120.518 120.500 -0.798 0.000 2.825 125 R HA 0.112 4.452 4.340 -0.001 0.000 0.261 125 R C 0.741 176.870 176.300 -0.285 0.000 1.341 125 R CA -0.390 55.433 56.100 -0.462 0.000 1.353 125 R CB -0.132 30.016 30.300 -0.253 0.000 1.191 125 R HN 0.267 nan 8.270 nan 0.000 0.590 126 W N 0.994 122.292 121.300 -0.005 0.000 2.333 126 W HA -0.193 4.467 4.660 -0.000 0.000 0.316 126 W C 1.227 177.755 176.519 0.015 0.000 1.215 126 W CA 0.668 58.019 57.345 0.010 0.000 1.278 126 W CB -0.182 29.294 29.460 0.028 0.000 1.154 126 W HN 0.386 nan 8.180 nan 0.000 0.486 127 D N 0.218 120.740 120.400 0.203 0.000 2.117 127 D HA -0.149 4.490 4.640 -0.001 0.000 0.198 127 D C 1.844 178.188 176.300 0.074 0.000 0.982 127 D CA 1.668 55.743 54.000 0.125 0.000 0.828 127 D CB -0.481 40.370 40.800 0.086 0.000 0.967 127 D HN 0.304 nan 8.370 nan 0.000 0.464 128 E N 0.578 120.798 120.200 0.033 0.000 2.077 128 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 128 E C 2.095 178.706 176.600 0.018 0.000 0.989 128 E CA 1.070 57.474 56.400 0.007 0.000 0.800 128 E CB -0.120 29.564 29.700 -0.026 0.000 0.746 128 E HN 0.218 nan 8.360 nan 0.000 0.452 129 A N 1.594 124.431 122.820 0.028 0.000 1.933 129 A HA -0.099 4.221 4.320 -0.001 0.000 0.218 129 A C 2.419 180.047 177.584 0.074 0.000 1.175 129 A CA 1.615 53.670 52.037 0.030 0.000 0.628 129 A CB -0.689 18.320 19.000 0.016 0.000 0.814 129 A HN 0.290 nan 8.150 nan 0.000 0.444 130 A N -0.574 122.315 122.820 0.115 0.000 1.902 130 A HA -0.008 4.311 4.320 -0.001 0.000 0.217 130 A C 2.245 179.869 177.584 0.065 0.000 1.181 130 A CA 1.790 53.907 52.037 0.133 0.000 0.623 130 A CB -0.928 18.155 19.000 0.138 0.000 0.818 130 A HN 0.363 nan 8.150 nan 0.000 0.443 131 V N 1.119 121.053 119.914 0.034 0.000 2.261 131 V HA -0.276 3.843 4.120 -0.001 0.000 0.246 131 V C 2.546 178.628 176.094 -0.019 0.000 1.047 131 V CA 2.225 64.518 62.300 -0.011 0.000 1.015 131 V CB -0.868 30.950 31.823 -0.008 0.000 0.642 131 V HN 0.761 nan 8.190 nan 0.000 0.446 132 N N 0.012 118.718 118.700 0.010 0.000 2.166 132 N HA -0.128 4.612 4.740 -0.001 0.000 0.186 132 N C 1.880 177.433 175.510 0.071 0.000 1.019 132 N CA 1.324 54.384 53.050 0.016 0.000 0.856 132 N CB -0.078 38.419 38.487 0.016 0.000 0.993 132 N HN 0.436 nan 8.380 nan 0.000 0.426 133 L N 0.786 122.096 121.223 0.145 0.000 2.131 133 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 133 L C 2.475 179.527 176.870 0.302 0.000 1.092 133 L CA 1.099 56.145 54.840 0.345 0.000 0.759 133 L CB -0.343 41.974 42.059 0.430 0.000 0.903 133 L HN 0.162 nan 8.230 nan 0.000 0.435 134 A N -0.496 122.310 122.820 -0.024 0.000 2.121 134 A HA -0.120 4.199 4.320 -0.001 0.000 0.218 134 A C 1.351 178.748 177.584 -0.311 0.000 1.154 134 A CA 0.842 52.573 52.037 -0.509 0.000 0.679 134 A CB -0.264 18.162 19.000 -0.956 0.000 0.795 134 A HN 0.275 nan 8.150 nan 0.000 0.458 135 K N 1.717 122.068 120.400 -0.082 0.000 2.502 135 K HA 0.228 4.547 4.320 -0.001 0.000 0.244 135 K C -0.568 176.050 176.600 0.030 0.000 1.249 135 K CA 0.208 56.478 56.287 -0.028 0.000 1.193 135 K CB -0.143 32.335 32.500 -0.037 0.000 1.674 135 K HN 0.508 nan 8.250 nan 0.000 0.302 136 S N -1.211 114.570 115.700 0.135 0.000 2.579 136 S HA 0.298 4.767 4.470 -0.001 0.000 0.272 136 S C 0.581 175.333 174.600 0.254 0.000 1.141 136 S CA -1.156 57.150 58.200 0.176 0.000 0.843 136 S CB 2.132 65.551 63.200 0.365 0.000 1.122 136 S HN 0.454 nan 8.310 nan 0.000 0.468 137 R N -0.145 120.483 120.500 0.214 0.000 2.105 137 R HA -0.126 4.213 4.340 -0.001 0.000 0.239 137 R C 1.884 178.363 176.300 0.298 0.000 1.135 137 R CA 2.032 58.257 56.100 0.209 0.000 0.967 137 R CB -0.500 29.904 30.300 0.173 0.000 0.861 137 R HN 0.809 nan 8.270 nan 0.000 0.442 138 W N 0.666 122.100 121.300 0.223 0.000 2.302 138 W HA -0.338 4.322 4.660 0.000 0.000 0.320 138 W C 1.878 178.530 176.519 0.222 0.000 1.241 138 W CA 2.134 59.627 57.345 0.247 0.000 1.264 138 W CB -0.977 28.705 29.460 0.370 0.000 1.154 138 W HN 0.221 nan 8.180 nan 0.000 0.483 139 Y N 1.451 121.737 120.300 -0.023 0.000 2.242 139 Y HA -0.182 4.367 4.550 -0.001 0.000 0.291 139 Y C 2.163 177.968 175.900 -0.158 0.000 1.137 139 Y CA 2.640 60.554 58.100 -0.309 0.000 1.181 139 Y CB -0.934 37.464 38.460 -0.103 0.000 0.989 139 Y HN 0.046 nan 8.280 nan 0.000 0.527 140 N N -0.714 118.037 118.700 0.084 0.000 2.244 140 N HA -0.163 4.576 4.740 -0.001 0.000 0.183 140 N C 1.633 177.098 175.510 -0.076 0.000 1.016 140 N CA 1.208 54.260 53.050 0.003 0.000 0.866 140 N CB -0.035 38.509 38.487 0.095 0.000 0.980 140 N HN 0.305 nan 8.380 nan 0.000 0.430 141 Q N -0.511 119.264 119.800 -0.041 0.000 2.163 141 Q HA 0.062 4.401 4.340 -0.001 0.000 0.198 141 Q C 0.514 176.458 176.000 -0.094 0.000 0.954 141 Q CA 1.085 56.868 55.803 -0.034 0.000 0.851 141 Q CB -0.042 28.722 28.738 0.043 0.000 0.928 141 Q HN 0.422 nan 8.270 nan 0.000 0.459 142 T N -1.971 112.473 114.554 -0.183 0.000 3.504 142 T HA 0.284 4.633 4.350 -0.001 0.000 0.286 142 T C -2.262 172.208 174.700 -0.383 0.000 1.530 142 T CA -1.501 60.478 62.100 -0.202 0.000 1.652 142 T CB 1.243 70.055 68.868 -0.093 0.000 0.895 142 T HN -0.083 nan 8.240 nan 0.000 0.674 143 P HA -0.121 nan 4.420 nan 0.000 0.215 143 P C 1.237 178.259 177.300 -0.464 0.000 1.153 143 P CA 1.172 63.864 63.100 -0.681 0.000 0.853 143 P CB 0.207 31.538 31.700 -0.616 0.000 0.788 144 N N -0.235 118.297 118.700 -0.279 0.000 2.142 144 N HA -0.132 4.607 4.740 -0.001 0.000 0.186 144 N C 2.025 177.433 175.510 -0.171 0.000 1.023 144 N CA 0.960 53.895 53.050 -0.192 0.000 0.852 144 N CB -0.746 37.660 38.487 -0.134 0.000 0.998 144 N HN 0.208 nan 8.380 nan 0.000 0.424 145 R N 0.951 121.361 120.500 -0.150 0.000 2.062 145 R HA -0.009 4.330 4.340 -0.001 0.000 0.231 145 R C 2.074 178.316 176.300 -0.097 0.000 1.136 145 R CA 1.432 57.494 56.100 -0.064 0.000 0.948 145 R CB -0.298 30.020 30.300 0.030 0.000 0.845 145 R HN 0.141 nan 8.270 nan 0.000 0.430 146 A N 1.412 124.005 122.820 -0.378 0.000 1.892 146 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 146 A C 2.066 179.531 177.584 -0.197 0.000 1.188 146 A CA 1.978 53.586 52.037 -0.716 0.000 0.631 146 A CB -0.490 17.702 19.000 -1.347 0.000 0.822 146 A HN 0.411 nan 8.150 nan 0.000 0.447 147 K N -0.819 119.502 120.400 -0.132 0.000 2.063 147 K HA -0.151 4.168 4.320 -0.001 0.000 0.208 147 K C 2.358 178.964 176.600 0.010 0.000 1.048 147 K CA 1.576 57.874 56.287 0.017 0.000 0.928 147 K CB -0.199 32.282 32.500 -0.030 0.000 0.713 147 K HN 0.425 nan 8.250 nan 0.000 0.442 148 R N 0.311 120.776 120.500 -0.059 0.000 2.073 148 R HA -0.117 4.222 4.340 -0.001 0.000 0.234 148 R C 2.313 178.653 176.300 0.066 0.000 1.134 148 R CA 1.431 57.458 56.100 -0.123 0.000 0.952 148 R CB -0.487 29.585 30.300 -0.380 0.000 0.850 148 R HN 0.030 nan 8.270 nan 0.000 0.433 149 V N 1.393 121.417 119.914 0.184 0.000 2.358 149 V HA -0.225 3.894 4.120 -0.001 0.000 0.246 149 V C 2.273 178.495 176.094 0.214 0.000 1.047 149 V CA 1.671 64.115 62.300 0.239 0.000 1.035 149 V CB -0.365 31.725 31.823 0.445 0.000 0.658 149 V HN 0.281 nan 8.190 nan 0.000 0.452 150 I N -0.094 120.679 120.570 0.339 0.000 2.286 150 I HA -0.233 3.936 4.170 -0.001 0.000 0.248 150 I C 2.500 178.755 176.117 0.230 0.000 1.115 150 I CA 1.759 63.288 61.300 0.381 0.000 1.392 150 I CB -0.572 37.628 38.000 0.334 0.000 1.065 150 I HN 0.306 nan 8.210 nan 0.000 0.418 151 T N -0.030 114.600 114.554 0.126 0.000 2.821 151 T HA -0.137 4.213 4.350 -0.001 0.000 0.267 151 T C 1.890 176.600 174.700 0.017 0.000 1.046 151 T CA 1.846 63.985 62.100 0.065 0.000 1.139 151 T CB -0.239 68.645 68.868 0.026 0.000 0.871 151 T HN 0.381 nan 8.240 nan 0.000 0.454 152 T N 1.646 116.194 114.554 -0.010 0.000 2.746 152 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 152 T C 1.539 176.116 174.700 -0.206 0.000 1.039 152 T CA 1.045 63.050 62.100 -0.159 0.000 1.142 152 T CB -0.455 68.294 68.868 -0.198 0.000 0.866 152 T HN 0.274 nan 8.240 nan 0.000 0.444 153 F N 1.218 121.118 119.950 -0.084 0.000 2.186 153 F HA 0.114 4.640 4.527 -0.001 0.000 0.299 153 F C 2.588 178.273 175.800 -0.191 0.000 1.090 153 F CA 0.542 58.466 58.000 -0.127 0.000 1.307 153 F CB -0.421 38.611 39.000 0.052 0.000 1.019 153 F HN -0.033 nan 8.300 nan 0.000 0.489 154 R N -0.124 120.457 120.500 0.136 0.000 2.083 154 R HA -0.170 4.169 4.340 -0.001 0.000 0.237 154 R C 2.218 178.464 176.300 -0.090 0.000 1.137 154 R CA 2.250 58.406 56.100 0.092 0.000 0.951 154 R CB -0.484 29.886 30.300 0.117 0.000 0.851 154 R HN 0.432 nan 8.270 nan 0.000 0.434 155 T N -4.779 109.688 114.554 -0.144 0.000 3.039 155 T HA 0.174 4.523 4.350 -0.001 0.000 0.250 155 T C 1.305 175.829 174.700 -0.294 0.000 1.052 155 T CA 0.670 62.664 62.100 -0.177 0.000 1.125 155 T CB 0.643 69.452 68.868 -0.098 0.000 0.908 155 T HN 0.402 nan 8.240 nan 0.000 0.473 156 G N 1.740 110.316 108.800 -0.374 0.000 2.143 156 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.248 156 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.248 156 G C 0.256 174.928 174.900 -0.379 0.000 0.991 156 G CA 0.845 45.685 45.100 -0.433 0.000 0.689 156 G HN 1.235 nan 8.290 nan 0.000 0.522 157 T N -4.683 109.677 114.554 -0.323 0.000 2.883 157 T HA 0.599 4.948 4.350 -0.001 0.000 0.284 157 T C 0.355 174.867 174.700 -0.313 0.000 1.041 157 T CA -0.454 61.480 62.100 -0.277 0.000 1.007 157 T CB 1.334 70.147 68.868 -0.092 0.000 1.220 157 T HN 0.293 nan 8.240 nan 0.000 0.552 158 W N 0.260 121.566 121.300 0.011 0.000 3.325 158 W HA 0.271 4.930 4.660 -0.001 0.000 0.370 158 W C 0.867 177.448 176.519 0.103 0.000 1.169 158 W CA -0.558 56.831 57.345 0.074 0.000 1.874 158 W CB 0.095 29.579 29.460 0.041 0.000 1.076 158 W HN 0.724 nan 8.180 nan 0.000 0.684 159 D N 0.862 121.392 120.400 0.217 0.000 2.158 159 D HA -0.224 4.415 4.640 -0.001 0.000 0.197 159 D C 2.221 178.589 176.300 0.114 0.000 0.995 159 D CA 1.758 55.844 54.000 0.142 0.000 0.846 159 D CB -0.478 40.362 40.800 0.066 0.000 0.941 159 D HN 0.189 nan 8.370 nan 0.000 0.456 160 A N -0.759 122.115 122.820 0.089 0.000 2.172 160 A HA -0.130 4.190 4.320 -0.001 0.000 0.216 160 A C 1.230 178.679 177.584 -0.224 0.000 1.154 160 A CA 0.796 52.780 52.037 -0.089 0.000 0.701 160 A CB -0.479 18.425 19.000 -0.160 0.000 0.789 160 A HN 0.286 nan 8.150 nan 0.000 0.465 161 Y N -0.561 119.815 120.300 0.126 0.000 2.467 161 Y HA 0.270 4.819 4.550 -0.002 0.000 0.250 161 Y C 0.879 176.813 175.900 0.056 0.000 1.155 161 Y CA -0.077 58.084 58.100 0.102 0.000 1.249 161 Y CB 0.382 38.927 38.460 0.142 0.000 1.146 161 Y HN 0.124 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.502 120.400 0.170 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.347 56.287 0.101 0.000 0.838 162 K CB 0.000 32.559 32.500 0.098 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543