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 140l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM AQQKRWDEMA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTLRTGTWDA 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 0.000 175.803 176.300 -0.828 0.000 1.140 1 M CA 0.000 54.781 55.300 -0.865 0.000 0.988 1 M CB 0.000 31.645 32.600 -1.593 0.000 1.302 2 N N 2.216 120.501 118.700 -0.692 0.000 3.020 2 N HA 0.464 5.204 4.740 -0.000 0.000 0.248 2 N C -0.130 175.239 175.510 -0.235 0.000 1.480 2 N CA -0.731 52.136 53.050 -0.305 0.000 0.874 2 N CB 0.322 38.771 38.487 -0.063 0.000 1.433 2 N HN 0.577 nan 8.380 nan 0.000 0.530 3 I N -0.127 120.412 120.570 -0.051 0.000 2.151 3 I HA -0.094 4.076 4.170 -0.000 0.000 0.243 3 I C 1.278 177.256 176.117 -0.233 0.000 1.080 3 I CA 1.569 62.783 61.300 -0.144 0.000 1.339 3 I CB -0.508 37.372 38.000 -0.199 0.000 1.039 3 I HN 0.610 nan 8.210 nan 0.000 0.409 4 F N 0.930 120.803 119.950 -0.128 0.000 2.134 4 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 4 F C 2.510 178.350 175.800 0.067 0.000 1.097 4 F CA 1.924 59.887 58.000 -0.063 0.000 1.264 4 F CB -0.719 38.217 39.000 -0.106 0.000 1.001 4 F HN 0.151 nan 8.300 nan 0.000 0.479 5 E N -0.227 120.040 120.200 0.111 0.000 2.106 5 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 5 E C 2.204 178.741 176.600 -0.106 0.000 0.984 5 E CA 1.168 57.562 56.400 -0.009 0.000 0.806 5 E CB -0.308 29.314 29.700 -0.129 0.000 0.750 5 E HN 0.444 nan 8.360 nan 0.000 0.458 6 M N 0.822 120.280 119.600 -0.236 0.000 2.086 6 M HA -0.166 4.314 4.480 -0.000 0.000 0.261 6 M C 2.042 178.247 176.300 -0.157 0.000 1.067 6 M CA 1.531 56.604 55.300 -0.379 0.000 1.116 6 M CB 0.035 32.367 32.600 -0.448 0.000 1.348 6 M HN 0.121 nan 8.290 nan 0.000 0.407 7 L N -0.253 120.920 121.223 -0.084 0.000 2.217 7 L HA -0.139 4.201 4.340 -0.000 0.000 0.211 7 L C 2.578 179.425 176.870 -0.038 0.000 1.107 7 L CA 0.762 55.560 54.840 -0.069 0.000 0.783 7 L CB -0.528 41.413 42.059 -0.197 0.000 0.919 7 L HN 0.345 nan 8.230 nan 0.000 0.442 8 R N 0.849 121.363 120.500 0.023 0.000 2.120 8 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 8 R C 1.989 178.268 176.300 -0.035 0.000 1.123 8 R CA 1.485 57.537 56.100 -0.079 0.000 0.975 8 R CB -0.346 29.951 30.300 -0.004 0.000 0.866 8 R HN 0.278 nan 8.270 nan 0.000 0.446 9 I N 0.267 120.851 120.570 0.024 0.000 2.233 9 I HA -0.201 3.968 4.170 -0.000 0.000 0.243 9 I C 1.332 177.509 176.117 0.099 0.000 1.093 9 I CA 1.350 62.696 61.300 0.078 0.000 1.380 9 I CB -0.234 37.870 38.000 0.173 0.000 1.067 9 I HN 0.190 nan 8.210 nan 0.000 0.413 10 D N 0.393 120.875 120.400 0.137 0.000 2.183 10 D HA -0.123 4.517 4.640 -0.000 0.000 0.203 10 D C 2.056 178.411 176.300 0.092 0.000 0.969 10 D CA 1.011 55.097 54.000 0.144 0.000 0.842 10 D CB 0.008 40.927 40.800 0.198 0.000 0.957 10 D HN 0.323 nan 8.370 nan 0.000 0.484 11 E N -0.005 120.224 120.200 0.050 0.000 2.251 11 E HA 0.214 4.564 4.350 -0.000 0.000 0.194 11 E C 1.375 177.983 176.600 0.014 0.000 0.964 11 E CA 0.537 56.976 56.400 0.065 0.000 0.868 11 E CB 0.636 30.378 29.700 0.071 0.000 0.828 11 E HN 0.193 nan 8.360 nan 0.000 0.481 12 G N 1.326 110.103 108.800 -0.038 0.000 2.760 12 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.246 12 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.246 12 G C -1.150 173.696 174.900 -0.091 0.000 1.359 12 G CA -0.197 44.862 45.100 -0.069 0.000 0.861 12 G HN 0.152 nan 8.290 nan 0.000 0.541 13 L N -0.056 121.112 121.223 -0.092 0.000 2.439 13 L HA 0.886 5.226 4.340 -0.000 0.000 0.270 13 L C -0.134 176.696 176.870 -0.068 0.000 0.972 13 L CA -0.689 54.109 54.840 -0.070 0.000 0.836 13 L CB 1.771 43.792 42.059 -0.063 0.000 1.255 13 L HN 0.791 nan 8.230 nan 0.000 0.404 14 R N 5.418 125.909 120.500 -0.015 0.000 2.514 14 R HA 0.449 4.789 4.340 -0.000 0.000 0.296 14 R C 0.034 176.397 176.300 0.105 0.000 1.012 14 R CA -0.622 55.477 56.100 -0.001 0.000 0.897 14 R CB 1.725 31.924 30.300 -0.169 0.000 1.184 14 R HN 0.713 nan 8.270 nan 0.000 0.440 15 L N 1.453 122.718 121.223 0.070 0.000 2.599 15 L HA 0.148 4.487 4.340 -0.000 0.000 0.230 15 L C 0.424 177.351 176.870 0.095 0.000 1.141 15 L CA 0.654 55.539 54.840 0.075 0.000 0.877 15 L CB -0.207 41.878 42.059 0.043 0.000 1.009 15 L HN 0.269 nan 8.230 nan 0.000 0.447 16 K N 0.319 120.801 120.400 0.135 0.000 2.375 16 K HA 0.466 4.786 4.320 -0.000 0.000 0.249 16 K C -0.339 176.388 176.600 0.212 0.000 0.942 16 K CA -0.616 55.753 56.287 0.137 0.000 0.806 16 K CB 1.701 34.271 32.500 0.117 0.000 1.227 16 K HN -0.154 nan 8.250 nan 0.000 0.430 17 I N 5.096 125.754 120.570 0.147 0.000 2.752 17 I HA -0.042 4.128 4.170 -0.000 0.000 0.289 17 I C -0.132 176.127 176.117 0.237 0.000 1.197 17 I CA 0.578 61.963 61.300 0.141 0.000 1.432 17 I CB -0.235 37.804 38.000 0.065 0.000 1.359 17 I HN 0.628 nan 8.210 nan 0.000 0.571 18 Y N 4.950 125.350 120.300 0.167 0.000 2.677 18 Y HA 0.619 5.168 4.550 -0.000 0.000 0.334 18 Y C -1.127 174.856 175.900 0.137 0.000 1.154 18 Y CA -1.556 56.627 58.100 0.138 0.000 1.070 18 Y CB 0.963 39.470 38.460 0.078 0.000 1.294 18 Y HN 0.260 nan 8.280 nan 0.000 0.475 19 K N 2.113 122.601 120.400 0.147 0.000 2.159 19 K HA 0.224 4.543 4.320 -0.000 0.000 0.266 19 K C -0.949 175.710 176.600 0.098 0.000 0.975 19 K CA -0.777 55.478 56.287 -0.053 0.000 0.865 19 K CB 1.315 33.741 32.500 -0.123 0.000 1.087 19 K HN 0.872 nan 8.250 nan 0.000 0.446 20 D N 0.361 120.745 120.400 -0.027 0.000 2.440 20 D HA -0.059 4.581 4.640 -0.000 0.000 0.269 20 D C 1.189 177.499 176.300 0.016 0.000 1.249 20 D CA -0.246 53.815 54.000 0.102 0.000 1.055 20 D CB -0.116 40.738 40.800 0.090 0.000 1.104 20 D HN 0.556 nan 8.370 nan 0.000 0.561 21 T N -2.938 111.636 114.554 0.032 0.000 2.929 21 T HA -0.149 4.201 4.350 -0.000 0.000 0.271 21 T C 1.009 175.651 174.700 -0.096 0.000 1.085 21 T CA 1.050 63.142 62.100 -0.013 0.000 1.125 21 T CB -0.282 68.598 68.868 0.020 0.000 0.874 21 T HN 0.457 nan 8.240 nan 0.000 0.494 22 E N 0.609 120.692 120.200 -0.196 0.000 2.474 22 E HA 0.281 4.631 4.350 -0.000 0.000 0.195 22 E C 1.547 177.737 176.600 -0.682 0.000 1.039 22 E CA 0.467 56.629 56.400 -0.396 0.000 0.881 22 E CB 0.420 29.868 29.700 -0.419 0.000 0.970 22 E HN 0.719 nan 8.360 nan 0.000 0.486 23 G N 1.266 109.749 108.800 -0.527 0.000 2.159 23 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.227 23 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.227 23 G C -0.260 174.348 174.900 -0.486 0.000 0.986 23 G CA -0.209 44.615 45.100 -0.461 0.000 0.651 23 G HN 0.124 nan 8.290 nan 0.000 0.523 24 Y N -0.247 119.933 120.300 -0.199 0.000 2.320 24 Y HA 0.646 5.196 4.550 -0.000 0.000 0.324 24 Y C 0.681 176.412 175.900 -0.281 0.000 1.190 24 Y CA -2.141 55.816 58.100 -0.240 0.000 1.215 24 Y CB 0.377 38.767 38.460 -0.117 0.000 1.221 24 Y HN 0.128 nan 8.280 nan 0.000 0.486 25 Y N 1.535 121.889 120.300 0.091 0.000 2.677 25 Y HA 0.198 4.748 4.550 -0.001 0.000 0.335 25 Y C 0.610 176.424 175.900 -0.142 0.000 1.162 25 Y CA 0.145 58.215 58.100 -0.050 0.000 1.483 25 Y CB -0.261 38.190 38.460 -0.016 0.000 1.209 25 Y HN 0.542 nan 8.280 nan 0.000 0.528 26 T N 4.553 118.988 114.554 -0.198 0.000 2.864 26 T HA 0.754 5.104 4.350 -0.000 0.000 0.289 26 T C -1.058 173.387 174.700 -0.424 0.000 1.082 26 T CA -0.750 61.134 62.100 -0.361 0.000 1.009 26 T CB 2.136 70.644 68.868 -0.599 0.000 1.234 26 T HN 0.498 nan 8.240 nan 0.000 0.526 27 I N -0.856 119.649 120.570 -0.109 0.000 3.099 27 I HA 0.521 4.691 4.170 -0.000 0.000 0.308 27 I C 0.531 176.815 176.117 0.280 0.000 1.405 27 I CA 0.229 61.618 61.300 0.148 0.000 0.953 27 I CB 1.549 39.626 38.000 0.129 0.000 1.324 27 I HN 0.901 nan 8.210 nan 0.000 0.495 28 G N 4.145 113.105 108.800 0.267 0.000 2.561 28 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.289 28 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.289 28 G C -0.198 174.799 174.900 0.161 0.000 1.169 28 G CA 0.410 45.615 45.100 0.175 0.000 0.980 28 G HN 0.713 nan 8.290 nan 0.000 0.550 29 I N 2.542 123.167 120.570 0.092 0.000 2.417 29 I HA 0.492 4.662 4.170 -0.000 0.000 0.283 29 I C 1.359 177.604 176.117 0.213 0.000 1.121 29 I CA 0.848 62.128 61.300 -0.033 0.000 1.211 29 I CB 0.414 38.063 38.000 -0.584 0.000 1.492 29 I HN 1.806 nan 8.210 nan 0.000 0.522 30 G N 2.974 111.959 108.800 0.309 0.000 2.179 30 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 30 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 30 G C 0.233 175.288 174.900 0.259 0.000 1.010 30 G CA 0.035 45.358 45.100 0.372 0.000 0.736 30 G HN 0.730 nan 8.290 nan 0.000 0.513 31 H N -0.153 119.007 119.070 0.150 0.000 3.004 31 H HA 0.498 5.054 4.556 -0.000 0.000 0.267 31 H C 0.757 176.084 175.328 -0.002 0.000 1.165 31 H CA -0.708 55.375 56.048 0.059 0.000 1.450 31 H CB 0.223 30.039 29.762 0.089 0.000 1.488 31 H HN 0.374 nan 8.280 nan 0.000 0.478 32 L N 5.450 126.415 121.223 -0.431 0.000 2.499 32 L HA 0.040 4.379 4.340 -0.000 0.000 0.273 32 L C -0.106 176.568 176.870 -0.326 0.000 1.195 32 L CA 0.548 55.214 54.840 -0.291 0.000 0.882 32 L CB 0.258 42.179 42.059 -0.229 0.000 1.133 32 L HN 0.854 nan 8.230 nan 0.000 0.483 33 L N 3.094 124.250 121.223 -0.112 0.000 2.286 33 L HA 0.262 4.602 4.340 -0.000 0.000 0.203 33 L C 0.781 177.627 176.870 -0.039 0.000 1.068 33 L CA 0.760 55.580 54.840 -0.034 0.000 0.811 33 L CB 0.064 42.154 42.059 0.052 0.000 0.989 33 L HN 0.820 nan 8.230 nan 0.000 0.467 34 T N -2.011 112.532 114.554 -0.018 0.000 2.827 34 T HA 0.181 4.531 4.350 -0.000 0.000 0.328 34 T C -0.456 174.191 174.700 -0.089 0.000 1.598 34 T CA -0.653 61.420 62.100 -0.044 0.000 1.043 34 T CB 1.369 70.245 68.868 0.014 0.000 1.447 34 T HN -0.024 nan 8.240 nan 0.000 0.491 35 K N 1.010 121.270 120.400 -0.235 0.000 2.393 35 K HA 0.176 4.496 4.320 -0.000 0.000 0.193 35 K C 0.982 177.527 176.600 -0.093 0.000 1.026 35 K CA -0.036 55.966 56.287 -0.474 0.000 1.064 35 K CB 0.345 32.431 32.500 -0.690 0.000 0.833 35 K HN 0.483 nan 8.250 nan 0.000 0.521 36 S N 2.329 118.037 115.700 0.013 0.000 2.562 36 S HA 0.100 4.570 4.470 -0.000 0.000 0.281 36 S C -1.843 172.884 174.600 0.210 0.000 1.333 36 S CA -1.286 56.966 58.200 0.087 0.000 1.052 36 S CB 0.744 63.979 63.200 0.058 0.000 0.884 36 S HN -0.065 nan 8.310 nan 0.000 0.506 37 P HA 0.084 nan 4.420 nan 0.000 0.247 37 P C -0.117 177.372 177.300 0.314 0.000 1.225 37 P CA 0.290 63.516 63.100 0.210 0.000 0.768 37 P CB -0.112 31.660 31.700 0.120 0.000 1.020 38 S N 0.170 116.024 115.700 0.258 0.000 2.422 38 S HA 0.247 4.717 4.470 -0.000 0.000 0.308 38 S C 0.944 175.484 174.600 -0.101 0.000 1.097 38 S CA -0.716 57.555 58.200 0.119 0.000 1.099 38 S CB 0.360 63.586 63.200 0.043 0.000 0.976 38 S HN -0.141 nan 8.310 nan 0.000 0.471 39 L N 5.996 127.083 121.223 -0.227 0.000 2.079 39 L HA -0.048 4.291 4.340 -0.000 0.000 0.210 39 L C 1.933 178.599 176.870 -0.340 0.000 1.081 39 L CA 1.870 56.371 54.840 -0.565 0.000 0.752 39 L CB -0.523 41.358 42.059 -0.297 0.000 0.896 39 L HN 0.693 nan 8.230 nan 0.000 0.433 40 N N -0.154 118.444 118.700 -0.170 0.000 2.171 40 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 40 N C 1.848 177.296 175.510 -0.103 0.000 1.021 40 N CA 1.391 54.374 53.050 -0.111 0.000 0.854 40 N CB -0.343 38.108 38.487 -0.059 0.000 0.994 40 N HN 0.488 nan 8.380 nan 0.000 0.426 41 A N 1.419 124.185 122.820 -0.089 0.000 1.908 41 A HA -0.043 4.277 4.320 -0.000 0.000 0.218 41 A C 2.418 179.950 177.584 -0.086 0.000 1.181 41 A CA 1.966 53.968 52.037 -0.060 0.000 0.627 41 A CB -0.748 18.239 19.000 -0.022 0.000 0.818 41 A HN 0.332 nan 8.150 nan 0.000 0.445 42 A N -0.265 122.450 122.820 -0.175 0.000 1.902 42 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 42 A C 2.099 179.604 177.584 -0.132 0.000 1.181 42 A CA 1.914 53.839 52.037 -0.187 0.000 0.623 42 A CB -0.431 18.290 19.000 -0.464 0.000 0.818 42 A HN 0.540 nan 8.150 nan 0.000 0.443 43 K N -0.431 119.878 120.400 -0.151 0.000 2.097 43 K HA -0.100 4.219 4.320 -0.000 0.000 0.206 43 K C 2.445 179.014 176.600 -0.051 0.000 1.049 43 K CA 1.327 57.560 56.287 -0.090 0.000 0.933 43 K CB -0.218 32.233 32.500 -0.083 0.000 0.717 43 K HN 0.429 nan 8.250 nan 0.000 0.442 44 S N 0.784 116.454 115.700 -0.050 0.000 2.356 44 S HA -0.166 4.304 4.470 -0.000 0.000 0.223 44 S C 1.802 176.392 174.600 -0.016 0.000 1.032 44 S CA 1.218 59.401 58.200 -0.029 0.000 1.005 44 S CB -0.120 63.063 63.200 -0.028 0.000 0.867 44 S HN 0.204 nan 8.310 nan 0.000 0.449 45 E N 0.858 121.049 120.200 -0.015 0.000 2.085 45 E HA -0.146 4.203 4.350 -0.000 0.000 0.194 45 E C 2.100 178.713 176.600 0.022 0.000 0.994 45 E CA 0.977 57.381 56.400 0.006 0.000 0.801 45 E CB -0.691 29.014 29.700 0.009 0.000 0.743 45 E HN 0.462 nan 8.360 nan 0.000 0.453 46 L N 2.010 123.241 121.223 0.014 0.000 2.012 46 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 46 L C 1.558 178.433 176.870 0.007 0.000 1.073 46 L CA 2.001 56.854 54.840 0.021 0.000 0.748 46 L CB -0.599 41.466 42.059 0.011 0.000 0.891 46 L HN -0.075 nan 8.230 nan 0.000 0.431 47 D N -0.414 119.985 120.400 -0.001 0.000 2.144 47 D HA -0.230 4.410 4.640 -0.000 0.000 0.199 47 D C 2.134 178.434 176.300 -0.001 0.000 0.984 47 D CA 1.487 55.485 54.000 -0.003 0.000 0.834 47 D CB -0.101 40.695 40.800 -0.007 0.000 0.955 47 D HN 0.442 nan 8.370 nan 0.000 0.465 48 K N 0.770 121.171 120.400 0.002 0.000 2.097 48 K HA -0.059 4.261 4.320 -0.000 0.000 0.206 48 K C 1.958 178.562 176.600 0.007 0.000 1.049 48 K CA 1.304 57.593 56.287 0.004 0.000 0.933 48 K CB -0.034 32.469 32.500 0.007 0.000 0.717 48 K HN 0.020 nan 8.250 nan 0.000 0.442 49 A N 0.874 123.701 122.820 0.011 0.000 1.930 49 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 49 A C 1.918 179.488 177.584 -0.022 0.000 1.175 49 A CA 1.168 53.205 52.037 0.001 0.000 0.627 49 A CB -0.284 18.720 19.000 0.007 0.000 0.815 49 A HN 0.322 nan 8.150 nan 0.000 0.443 50 I N -1.741 118.819 120.570 -0.017 0.000 3.035 50 I HA 0.149 4.318 4.170 -0.000 0.000 0.271 50 I C 1.747 177.859 176.117 -0.008 0.000 1.190 50 I CA 1.265 62.555 61.300 -0.016 0.000 1.472 50 I CB -1.375 36.618 38.000 -0.012 0.000 1.116 50 I HN 0.512 nan 8.210 nan 0.000 0.443 51 G N 2.856 111.652 108.800 -0.005 0.000 2.142 51 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.225 51 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.225 51 G C 0.335 175.233 174.900 -0.003 0.000 1.015 51 G CA 0.417 45.515 45.100 -0.003 0.000 0.716 51 G HN 0.609 nan 8.290 nan 0.000 0.508 52 R N -1.982 118.516 120.500 -0.003 0.000 2.741 52 R HA 0.446 4.786 4.340 -0.000 0.000 0.274 52 R C -1.015 175.283 176.300 -0.003 0.000 1.029 52 R CA -0.858 55.241 56.100 -0.002 0.000 0.880 52 R CB 0.212 30.512 30.300 -0.001 0.000 1.264 52 R HN 0.049 nan 8.270 nan 0.000 0.465 53 N N 0.479 119.178 118.700 -0.003 0.000 2.448 53 N HA 0.027 4.766 4.740 -0.000 0.000 0.250 53 N C 0.777 176.285 175.510 -0.003 0.000 1.136 53 N CA 0.119 53.166 53.050 -0.004 0.000 0.953 53 N CB 1.091 39.575 38.487 -0.004 0.000 1.251 53 N HN 0.657 nan 8.380 nan 0.000 0.502 54 T N 0.412 114.964 114.554 -0.003 0.000 2.937 54 T HA -0.025 4.325 4.350 -0.000 0.000 0.260 54 T C 1.007 175.707 174.700 0.000 0.000 1.051 54 T CA 0.373 62.473 62.100 0.000 0.000 1.141 54 T CB -0.068 68.802 68.868 0.003 0.000 0.879 54 T HN 0.552 nan 8.240 nan 0.000 0.459 55 N N 0.726 119.423 118.700 -0.005 0.000 2.776 55 N HA -0.141 4.599 4.740 -0.000 0.000 0.249 55 N C 0.913 176.422 175.510 -0.002 0.000 1.111 55 N CA 1.483 54.530 53.050 -0.005 0.000 0.711 55 N CB -1.613 36.873 38.487 -0.001 0.000 1.065 55 N HN 1.187 nan 8.380 nan 0.000 0.556 56 G N -2.410 106.388 108.800 -0.003 0.000 2.168 56 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 56 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 56 G C 0.092 175.009 174.900 0.027 0.000 0.977 56 G CA 0.740 45.843 45.100 0.005 0.000 0.659 56 G HN 1.276 nan 8.290 nan 0.000 0.533 57 V N 1.701 121.630 119.914 0.025 0.000 2.656 57 V HA 0.841 4.961 4.120 -0.000 0.000 0.307 57 V C 0.136 176.246 176.094 0.027 0.000 1.051 57 V CA -0.480 61.840 62.300 0.032 0.000 0.893 57 V CB 1.721 33.560 31.823 0.027 0.000 0.999 57 V HN 0.855 nan 8.190 nan 0.000 0.426 58 I N 2.941 123.531 120.570 0.034 0.000 3.108 58 I HA 0.830 5.000 4.170 -0.000 0.000 0.312 58 I C 0.025 176.158 176.117 0.026 0.000 1.095 58 I CA -0.591 60.725 61.300 0.027 0.000 1.000 58 I CB 2.373 40.390 38.000 0.029 0.000 1.229 58 I HN 0.668 nan 8.210 nan 0.000 0.454 59 T N -1.248 113.319 114.554 0.021 0.000 2.912 59 T HA 0.325 4.675 4.350 -0.000 0.000 0.280 59 T C 0.782 175.496 174.700 0.023 0.000 0.989 59 T CA -0.633 61.479 62.100 0.019 0.000 0.995 59 T CB 1.863 70.740 68.868 0.014 0.000 1.077 59 T HN 0.811 nan 8.240 nan 0.000 0.531 60 K N 0.322 120.734 120.400 0.020 0.000 2.032 60 K HA -0.174 4.145 4.320 -0.000 0.000 0.209 60 K C 1.620 178.239 176.600 0.031 0.000 1.048 60 K CA 2.140 58.440 56.287 0.023 0.000 0.927 60 K CB -0.452 32.057 32.500 0.016 0.000 0.712 60 K HN 0.675 nan 8.250 nan 0.000 0.441 61 D N 0.562 120.977 120.400 0.024 0.000 2.123 61 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 61 D C 1.765 178.084 176.300 0.033 0.000 0.992 61 D CA 1.268 55.284 54.000 0.026 0.000 0.833 61 D CB -0.173 40.636 40.800 0.015 0.000 0.954 61 D HN 0.425 nan 8.370 nan 0.000 0.455 62 E N 0.969 121.185 120.200 0.026 0.000 2.051 62 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 62 E C 2.252 178.872 176.600 0.034 0.000 0.991 62 E CA 0.956 57.369 56.400 0.022 0.000 0.799 62 E CB -0.084 29.624 29.700 0.013 0.000 0.748 62 E HN 0.210 nan 8.360 nan 0.000 0.449 63 A N 1.372 124.220 122.820 0.047 0.000 1.883 63 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 63 A C 1.949 179.611 177.584 0.129 0.000 1.186 63 A CA 1.663 53.741 52.037 0.068 0.000 0.624 63 A CB -0.475 18.558 19.000 0.055 0.000 0.822 63 A HN 0.173 nan 8.150 nan 0.000 0.444 64 E N -0.824 119.455 120.200 0.132 0.000 2.204 64 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 64 E C 2.062 178.788 176.600 0.210 0.000 0.989 64 E CA 1.186 57.715 56.400 0.216 0.000 0.824 64 E CB -0.043 29.739 29.700 0.137 0.000 0.756 64 E HN 0.658 nan 8.360 nan 0.000 0.477 65 K N 0.661 121.133 120.400 0.120 0.000 2.062 65 K HA -0.094 4.225 4.320 -0.000 0.000 0.205 65 K C 2.039 178.700 176.600 0.100 0.000 1.051 65 K CA 0.684 57.023 56.287 0.085 0.000 0.941 65 K CB 0.044 32.567 32.500 0.038 0.000 0.719 65 K HN 0.081 nan 8.250 nan 0.000 0.440 66 L N 0.390 121.656 121.223 0.073 0.000 2.083 66 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 66 L C 2.420 179.435 176.870 0.241 0.000 1.083 66 L CA 0.860 55.711 54.840 0.019 0.000 0.752 66 L CB -0.503 41.438 42.059 -0.197 0.000 0.899 66 L HN 0.204 nan 8.230 nan 0.000 0.433 67 F N 1.486 121.526 119.950 0.150 0.000 2.102 67 F HA -0.202 4.325 4.527 -0.000 0.000 0.298 67 F C 2.435 178.427 175.800 0.319 0.000 1.105 67 F CA 1.447 59.609 58.000 0.270 0.000 1.239 67 F CB -0.524 38.625 39.000 0.249 0.000 0.991 67 F HN 0.104 nan 8.300 nan 0.000 0.474 68 N N 0.508 119.352 118.700 0.239 0.000 2.120 68 N HA -0.194 4.546 4.740 -0.000 0.000 0.188 68 N C 1.859 177.452 175.510 0.138 0.000 1.024 68 N CA 1.616 54.767 53.050 0.169 0.000 0.852 68 N CB -0.562 37.980 38.487 0.092 0.000 1.003 68 N HN 0.509 nan 8.380 nan 0.000 0.424 69 Q N 0.247 120.126 119.800 0.132 0.000 2.124 69 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 69 Q C 1.057 177.130 176.000 0.122 0.000 0.977 69 Q CA 1.067 56.932 55.803 0.103 0.000 0.850 69 Q CB 0.013 28.797 28.738 0.078 0.000 0.901 69 Q HN 0.343 nan 8.270 nan 0.000 0.429 70 D N -0.176 120.342 120.400 0.197 0.000 2.149 70 D HA -0.093 4.547 4.640 -0.000 0.000 0.201 70 D C 1.971 178.400 176.300 0.215 0.000 0.972 70 D CA 0.782 54.911 54.000 0.215 0.000 0.835 70 D CB 0.024 41.023 40.800 0.331 0.000 0.966 70 D HN 0.049 nan 8.370 nan 0.000 0.476 71 V N 1.125 121.123 119.914 0.139 0.000 2.358 71 V HA -0.219 3.901 4.120 -0.000 0.000 0.246 71 V C 2.146 178.227 176.094 -0.022 0.000 1.047 71 V CA 1.663 63.935 62.300 -0.048 0.000 1.035 71 V CB -0.435 31.040 31.823 -0.580 0.000 0.658 71 V HN 0.067 nan 8.190 nan 0.000 0.452 72 D N 0.514 120.924 120.400 0.018 0.000 2.116 72 D HA -0.191 4.449 4.640 -0.000 0.000 0.193 72 D C 2.132 178.436 176.300 0.006 0.000 0.998 72 D CA 1.785 55.798 54.000 0.022 0.000 0.836 72 D CB -0.188 40.639 40.800 0.046 0.000 0.951 72 D HN 0.372 nan 8.370 nan 0.000 0.449 73 A N 0.303 123.135 122.820 0.020 0.000 1.933 73 A HA 0.030 4.349 4.320 -0.000 0.000 0.218 73 A C 2.345 179.917 177.584 -0.019 0.000 1.175 73 A CA 2.262 54.298 52.037 -0.000 0.000 0.628 73 A CB -0.958 18.044 19.000 0.004 0.000 0.814 73 A HN 0.319 nan 8.150 nan 0.000 0.444 74 A N -0.449 122.372 122.820 0.003 0.000 1.858 74 A HA -0.024 4.296 4.320 -0.000 0.000 0.216 74 A C 2.236 179.785 177.584 -0.059 0.000 1.190 74 A CA 1.852 53.887 52.037 -0.003 0.000 0.617 74 A CB -1.075 17.976 19.000 0.084 0.000 0.827 74 A HN 0.406 nan 8.150 nan 0.000 0.443 75 V N -0.226 119.646 119.914 -0.071 0.000 2.287 75 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 75 V C 2.677 178.670 176.094 -0.167 0.000 1.053 75 V CA 2.484 64.698 62.300 -0.144 0.000 1.027 75 V CB -0.809 30.954 31.823 -0.100 0.000 0.646 75 V HN 0.537 nan 8.190 nan 0.000 0.447 76 R N 0.041 120.483 120.500 -0.098 0.000 2.096 76 R HA -0.089 4.251 4.340 -0.000 0.000 0.235 76 R C 2.389 178.635 176.300 -0.091 0.000 1.127 76 R CA 1.447 57.495 56.100 -0.086 0.000 0.968 76 R CB -0.803 29.468 30.300 -0.048 0.000 0.861 76 R HN 0.594 nan 8.270 nan 0.000 0.440 77 G N 0.043 108.794 108.800 -0.082 0.000 2.443 77 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 77 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 77 G C 1.357 176.198 174.900 -0.097 0.000 1.131 77 G CA 0.396 45.451 45.100 -0.075 0.000 0.775 77 G HN 0.202 nan 8.290 nan 0.000 0.547 78 I N -0.001 120.482 120.570 -0.145 0.000 2.286 78 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 78 I C 2.312 178.319 176.117 -0.183 0.000 1.104 78 I CA 0.320 61.513 61.300 -0.178 0.000 1.397 78 I CB -0.003 37.810 38.000 -0.312 0.000 1.072 78 I HN 0.049 nan 8.210 nan 0.000 0.417 79 L N 0.347 121.436 121.223 -0.223 0.000 2.265 79 L HA -0.131 4.209 4.340 -0.000 0.000 0.215 79 L C 2.223 179.040 176.870 -0.088 0.000 1.117 79 L CA 1.676 56.413 54.840 -0.170 0.000 0.782 79 L CB -1.001 40.959 42.059 -0.165 0.000 0.914 79 L HN 0.177 nan 8.230 nan 0.000 0.441 80 R N -1.319 119.135 120.500 -0.076 0.000 2.312 80 R HA 0.094 4.434 4.340 -0.000 0.000 0.205 80 R C 0.601 176.878 176.300 -0.037 0.000 0.904 80 R CA -0.211 55.861 56.100 -0.047 0.000 1.052 80 R CB 0.194 30.469 30.300 -0.041 0.000 1.014 80 R HN 0.221 nan 8.270 nan 0.000 0.503 81 N N 0.719 119.393 118.700 -0.044 0.000 2.422 81 N HA 0.056 4.796 4.740 -0.000 0.000 0.264 81 N C 0.470 175.971 175.510 -0.015 0.000 1.063 81 N CA 0.069 53.101 53.050 -0.029 0.000 0.959 81 N CB 1.643 40.110 38.487 -0.033 0.000 1.087 81 N HN 0.083 nan 8.380 nan 0.000 0.483 82 A N 4.300 127.116 122.820 -0.007 0.000 2.070 82 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 82 A C 1.962 179.551 177.584 0.009 0.000 1.159 82 A CA 1.379 53.417 52.037 0.001 0.000 0.656 82 A CB 0.041 19.041 19.000 0.001 0.000 0.800 82 A HN 0.687 nan 8.150 nan 0.000 0.453 83 K N -0.686 119.720 120.400 0.009 0.000 2.166 83 K HA 0.280 4.599 4.320 -0.000 0.000 0.201 83 K C 1.701 178.316 176.600 0.025 0.000 1.052 83 K CA 0.499 56.797 56.287 0.018 0.000 0.969 83 K CB -0.116 32.396 32.500 0.021 0.000 0.761 83 K HN 0.451 nan 8.250 nan 0.000 0.459 84 L N 0.454 121.687 121.223 0.017 0.000 2.095 84 L HA -0.041 4.299 4.340 -0.000 0.000 0.204 84 L C 2.352 179.253 176.870 0.052 0.000 1.080 84 L CA 0.985 55.841 54.840 0.026 0.000 0.759 84 L CB -0.394 41.661 42.059 -0.007 0.000 0.914 84 L HN 0.120 nan 8.230 nan 0.000 0.439 85 K N 0.693 121.109 120.400 0.026 0.000 2.059 85 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 85 K C -0.570 176.092 176.600 0.102 0.000 1.050 85 K CA 2.054 58.368 56.287 0.044 0.000 0.927 85 K CB -0.838 31.669 32.500 0.012 0.000 0.714 85 K HN 0.184 nan 8.250 nan 0.000 0.447 86 P HA -0.108 nan 4.420 nan 0.000 0.218 86 P C 1.390 178.739 177.300 0.083 0.000 1.149 86 P CA 1.004 64.145 63.100 0.069 0.000 0.817 86 P CB 0.015 31.741 31.700 0.043 0.000 0.785 87 V N -1.077 118.894 119.914 0.095 0.000 2.323 87 V HA -0.238 3.881 4.120 -0.000 0.000 0.244 87 V C 2.519 178.688 176.094 0.125 0.000 1.041 87 V CA 1.533 63.892 62.300 0.098 0.000 1.025 87 V CB -1.565 30.315 31.823 0.095 0.000 0.656 87 V HN -0.030 nan 8.190 nan 0.000 0.451 88 Y N 1.633 121.945 120.300 0.020 0.000 2.081 88 Y HA -0.309 4.240 4.550 -0.002 0.000 0.280 88 Y C 2.430 178.342 175.900 0.020 0.000 1.163 88 Y CA 2.260 60.369 58.100 0.015 0.000 1.135 88 Y CB -0.340 38.122 38.460 0.003 0.000 0.970 88 Y HN 0.293 nan 8.280 nan 0.000 0.498 89 D N -0.736 119.782 120.400 0.197 0.000 2.182 89 D HA -0.180 4.460 4.640 -0.000 0.000 0.201 89 D C 2.369 178.680 176.300 0.019 0.000 0.986 89 D CA 1.695 55.757 54.000 0.102 0.000 0.847 89 D CB -0.503 40.363 40.800 0.111 0.000 0.942 89 D HN 0.483 nan 8.370 nan 0.000 0.467 90 S N -0.647 115.070 115.700 0.029 0.000 2.522 90 S HA 0.019 4.489 4.470 -0.000 0.000 0.227 90 S C 0.971 175.585 174.600 0.023 0.000 0.986 90 S CA -0.126 58.090 58.200 0.027 0.000 0.929 90 S CB -0.167 63.057 63.200 0.040 0.000 0.769 90 S HN 0.094 nan 8.310 nan 0.000 0.529 91 L N 2.730 123.930 121.223 -0.038 0.000 2.399 91 L HA 0.411 4.751 4.340 -0.000 0.000 0.265 91 L C 0.565 177.362 176.870 -0.123 0.000 1.089 91 L CA -1.017 53.791 54.840 -0.053 0.000 0.802 91 L CB 0.537 42.528 42.059 -0.114 0.000 1.180 91 L HN 0.360 nan 8.230 nan 0.000 0.454 92 D N 0.943 121.275 120.400 -0.114 0.000 2.398 92 D HA 0.098 4.738 4.640 -0.000 0.000 0.247 92 D C 0.792 176.980 176.300 -0.187 0.000 1.227 92 D CA -0.179 53.742 54.000 -0.133 0.000 0.980 92 D CB 1.370 42.094 40.800 -0.128 0.000 1.106 92 D HN 0.564 nan 8.370 nan 0.000 0.493 93 A N 0.483 123.214 122.820 -0.147 0.000 1.940 93 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 93 A C 2.339 179.825 177.584 -0.163 0.000 1.176 93 A CA 1.531 53.493 52.037 -0.126 0.000 0.631 93 A CB -0.837 18.138 19.000 -0.041 0.000 0.814 93 A HN 0.427 nan 8.150 nan 0.000 0.446 94 V N -0.220 119.532 119.914 -0.270 0.000 2.323 94 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 94 V C 2.578 178.400 176.094 -0.453 0.000 1.041 94 V CA 2.012 64.007 62.300 -0.509 0.000 1.025 94 V CB -0.773 30.599 31.823 -0.751 0.000 0.656 94 V HN 0.517 nan 8.190 nan 0.000 0.451 95 R N -0.103 120.173 120.500 -0.373 0.000 2.127 95 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 95 R C 2.503 178.680 176.300 -0.206 0.000 1.134 95 R CA 1.381 57.299 56.100 -0.303 0.000 0.975 95 R CB -0.347 29.761 30.300 -0.320 0.000 0.865 95 R HN 0.506 nan 8.270 nan 0.000 0.447 96 R N 0.302 120.661 120.500 -0.234 0.000 2.081 96 R HA -0.081 4.259 4.340 -0.000 0.000 0.235 96 R C 2.367 178.649 176.300 -0.029 0.000 1.131 96 R CA 1.322 57.285 56.100 -0.229 0.000 0.960 96 R CB -0.409 29.591 30.300 -0.500 0.000 0.856 96 R HN 0.195 nan 8.270 nan 0.000 0.436 97 A N 1.485 124.280 122.820 -0.042 0.000 1.908 97 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 97 A C 2.403 180.005 177.584 0.031 0.000 1.181 97 A CA 1.848 53.912 52.037 0.045 0.000 0.627 97 A CB -0.681 18.429 19.000 0.182 0.000 0.818 97 A HN 0.415 nan 8.150 nan 0.000 0.445 98 A N -0.714 122.090 122.820 -0.026 0.000 1.902 98 A HA -0.031 4.288 4.320 -0.000 0.000 0.217 98 A C 2.129 179.730 177.584 0.028 0.000 1.181 98 A CA 1.702 53.749 52.037 0.017 0.000 0.623 98 A CB -0.601 18.390 19.000 -0.016 0.000 0.818 98 A HN 0.656 nan 8.150 nan 0.000 0.443 99 L N -0.042 121.194 121.223 0.022 0.000 2.083 99 L HA -0.113 4.226 4.340 -0.000 0.000 0.209 99 L C 2.214 179.109 176.870 0.040 0.000 1.083 99 L CA 1.640 56.499 54.840 0.032 0.000 0.752 99 L CB -0.377 41.744 42.059 0.103 0.000 0.899 99 L HN 0.449 nan 8.230 nan 0.000 0.433 100 I N -0.515 120.103 120.570 0.080 0.000 2.179 100 I HA -0.311 3.858 4.170 -0.000 0.000 0.242 100 I C 2.401 178.556 176.117 0.064 0.000 1.088 100 I CA 1.426 62.763 61.300 0.063 0.000 1.357 100 I CB -0.639 37.391 38.000 0.049 0.000 1.051 100 I HN 0.421 nan 8.210 nan 0.000 0.409 101 N N 1.319 120.047 118.700 0.047 0.000 2.061 101 N HA -0.216 4.523 4.740 -0.000 0.000 0.193 101 N C 1.968 177.548 175.510 0.117 0.000 1.030 101 N CA 1.902 54.997 53.050 0.075 0.000 0.856 101 N CB -0.129 38.419 38.487 0.103 0.000 1.023 101 N HN 0.278 nan 8.380 nan 0.000 0.424 102 M N -0.134 119.472 119.600 0.010 0.000 2.117 102 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 102 M C 2.190 178.408 176.300 -0.137 0.000 1.065 102 M CA 1.010 56.209 55.300 -0.168 0.000 1.114 102 M CB -0.087 32.254 32.600 -0.432 0.000 1.361 102 M HN -0.061 nan 8.290 nan 0.000 0.408 103 V N -0.423 119.455 119.914 -0.060 0.000 2.515 103 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 103 V C 2.034 178.151 176.094 0.038 0.000 1.058 103 V CA 1.560 63.834 62.300 -0.043 0.000 1.064 103 V CB -0.687 31.113 31.823 -0.037 0.000 0.675 103 V HN 0.387 nan 8.190 nan 0.000 0.461 104 F N 0.738 120.661 119.950 -0.045 0.000 2.146 104 F HA -0.200 4.326 4.527 -0.001 0.000 0.298 104 F C 2.559 178.368 175.800 0.015 0.000 1.096 104 F CA 2.314 60.314 58.000 0.000 0.000 1.275 104 F CB -0.119 38.902 39.000 0.034 0.000 1.008 104 F HN 0.127 nan 8.300 nan 0.000 0.480 105 Q N 0.212 120.180 119.800 0.280 0.000 2.083 105 Q HA -0.167 4.173 4.340 -0.000 0.000 0.198 105 Q C 1.964 177.991 176.000 0.045 0.000 0.969 105 Q CA 1.899 57.818 55.803 0.194 0.000 0.838 105 Q CB -0.111 28.777 28.738 0.251 0.000 0.900 105 Q HN 0.631 nan 8.270 nan 0.000 0.436 106 M N -2.296 117.281 119.600 -0.039 0.000 2.333 106 M HA 0.394 4.873 4.480 -0.000 0.000 0.257 106 M C 0.453 176.711 176.300 -0.070 0.000 1.078 106 M CA 0.575 55.836 55.300 -0.065 0.000 1.005 106 M CB 1.204 33.731 32.600 -0.123 0.000 1.444 106 M HN 0.100 nan 8.290 nan 0.000 0.496 107 G N 2.764 111.513 108.800 -0.085 0.000 2.733 107 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.686 107 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.686 107 G C 0.092 174.947 174.900 -0.075 0.000 1.373 107 G CA 0.115 45.166 45.100 -0.081 0.000 0.838 107 G HN 0.761 nan 8.290 nan 0.000 0.588 108 E N -0.340 119.821 120.200 -0.065 0.000 2.085 108 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 108 E C 2.165 178.742 176.600 -0.038 0.000 0.994 108 E CA 2.212 58.578 56.400 -0.056 0.000 0.801 108 E CB -0.448 29.221 29.700 -0.052 0.000 0.743 108 E HN 0.563 nan 8.360 nan 0.000 0.453 109 T N 0.439 114.977 114.554 -0.026 0.000 2.746 109 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 109 T C 1.824 176.537 174.700 0.021 0.000 1.039 109 T CA 1.368 63.466 62.100 -0.003 0.000 1.142 109 T CB -0.721 68.145 68.868 -0.003 0.000 0.866 109 T HN 0.503 nan 8.240 nan 0.000 0.444 110 G N 1.192 109.999 108.800 0.011 0.000 2.459 110 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.217 110 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.217 110 G C 1.694 176.645 174.900 0.086 0.000 1.183 110 G CA 1.077 46.212 45.100 0.059 0.000 0.776 110 G HN 0.449 nan 8.290 nan 0.000 0.552 111 V N 1.573 121.434 119.914 -0.088 0.000 2.427 111 V HA -0.064 4.056 4.120 -0.000 0.000 0.248 111 V C 3.294 179.390 176.094 0.002 0.000 1.051 111 V CA 1.735 63.902 62.300 -0.220 0.000 1.048 111 V CB -0.836 30.815 31.823 -0.286 0.000 0.666 111 V HN 0.473 nan 8.190 nan 0.000 0.456 112 A N 0.735 123.570 122.820 0.025 0.000 2.076 112 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 112 A C 2.306 179.959 177.584 0.116 0.000 1.160 112 A CA 1.753 53.823 52.037 0.055 0.000 0.653 112 A CB -0.930 18.086 19.000 0.027 0.000 0.801 112 A HN 0.555 nan 8.150 nan 0.000 0.455 113 G N -1.646 107.265 108.800 0.185 0.000 2.511 113 G HA2 0.042 4.002 3.960 -0.000 0.000 0.217 113 G HA3 0.042 4.002 3.960 -0.000 0.000 0.217 113 G C 0.494 175.504 174.900 0.185 0.000 1.133 113 G CA 0.069 45.269 45.100 0.166 0.000 0.792 113 G HN 0.383 nan 8.290 nan 0.000 0.539 114 F N 2.764 122.708 119.950 -0.011 0.000 2.665 114 F HA 0.173 4.699 4.527 -0.002 0.000 0.360 114 F C 2.089 177.894 175.800 0.007 0.000 1.168 114 F CA -0.306 57.695 58.000 0.002 0.000 1.366 114 F CB -0.981 38.012 39.000 -0.012 0.000 1.592 114 F HN -0.056 nan 8.300 nan 0.000 0.610 115 T N -0.742 113.884 114.554 0.120 0.000 2.624 115 T HA -0.273 4.077 4.350 -0.000 0.000 0.268 115 T C 2.010 176.749 174.700 0.064 0.000 1.041 115 T CA 1.863 64.009 62.100 0.076 0.000 1.159 115 T CB -0.105 68.785 68.868 0.036 0.000 0.863 115 T HN 0.353 nan 8.240 nan 0.000 0.434 116 N N 1.171 119.897 118.700 0.043 0.000 2.188 116 N HA -0.028 4.712 4.740 -0.000 0.000 0.184 116 N C 2.113 177.659 175.510 0.059 0.000 1.018 116 N CA 1.138 54.209 53.050 0.034 0.000 0.858 116 N CB -0.447 38.046 38.487 0.009 0.000 0.989 116 N HN 0.368 nan 8.380 nan 0.000 0.426 117 S N 1.168 116.934 115.700 0.108 0.000 2.428 117 S HA 0.092 4.562 4.470 -0.000 0.000 0.230 117 S C 2.148 176.821 174.600 0.122 0.000 1.014 117 S CA 0.378 58.661 58.200 0.139 0.000 0.957 117 S CB -0.124 63.219 63.200 0.239 0.000 0.784 117 S HN 0.231 nan 8.310 nan 0.000 0.499 118 L N 1.201 122.495 121.223 0.118 0.000 2.093 118 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 118 L C 2.813 179.714 176.870 0.053 0.000 1.085 118 L CA 1.081 55.975 54.840 0.089 0.000 0.755 118 L CB -0.429 41.682 42.059 0.085 0.000 0.904 118 L HN 0.250 nan 8.230 nan 0.000 0.435 119 R N 0.495 121.017 120.500 0.037 0.000 2.075 119 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 119 R C 2.253 178.540 176.300 -0.021 0.000 1.126 119 R CA 1.452 57.556 56.100 0.007 0.000 0.963 119 R CB -0.135 30.168 30.300 0.005 0.000 0.858 119 R HN 0.302 nan 8.270 nan 0.000 0.435 120 M N 0.055 119.647 119.600 -0.013 0.000 2.132 120 M HA -0.079 4.401 4.480 -0.000 0.000 0.263 120 M C 2.501 178.739 176.300 -0.105 0.000 1.065 120 M CA 1.730 56.996 55.300 -0.057 0.000 1.122 120 M CB -0.232 32.356 32.600 -0.020 0.000 1.365 120 M HN 0.275 nan 8.290 nan 0.000 0.411 121 A N -0.139 122.680 122.820 -0.003 0.000 1.883 121 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 121 A C 2.023 179.567 177.584 -0.066 0.000 1.186 121 A CA 1.914 53.981 52.037 0.050 0.000 0.624 121 A CB -0.909 18.201 19.000 0.184 0.000 0.822 121 A HN 0.563 nan 8.150 nan 0.000 0.444 122 Q N -0.846 118.936 119.800 -0.029 0.000 2.226 122 Q HA -0.199 4.140 4.340 -0.000 0.000 0.204 122 Q C 1.856 177.781 176.000 -0.125 0.000 0.975 122 Q CA 1.523 57.302 55.803 -0.041 0.000 0.866 122 Q CB -0.077 28.657 28.738 -0.008 0.000 0.915 122 Q HN 0.823 nan 8.270 nan 0.000 0.440 123 Q N -0.271 119.421 119.800 -0.180 0.000 2.403 123 Q HA 0.014 4.354 4.340 -0.000 0.000 0.203 123 Q C -0.357 175.414 176.000 -0.382 0.000 0.932 123 Q CA 0.217 55.891 55.803 -0.215 0.000 0.945 123 Q CB 0.451 29.091 28.738 -0.164 0.000 1.045 123 Q HN 0.172 nan 8.270 nan 0.000 0.511 124 K N 0.063 120.053 120.400 -0.682 0.000 3.230 124 K HA -0.199 4.120 4.320 -0.000 0.000 0.285 124 K C -0.582 175.225 176.600 -1.322 0.000 1.196 124 K CA 0.533 55.968 56.287 -1.421 0.000 0.838 124 K CB -1.464 30.541 32.500 -0.824 0.000 1.262 124 K HN 0.252 nan 8.250 nan 0.000 0.492 125 R N 0.608 120.636 120.500 -0.786 0.000 3.701 125 R HA 0.081 4.421 4.340 -0.000 0.000 0.210 125 R C 0.827 176.958 176.300 -0.282 0.000 1.598 125 R CA -0.258 55.585 56.100 -0.429 0.000 1.427 125 R CB -0.299 29.866 30.300 -0.224 0.000 1.339 125 R HN 0.266 nan 8.270 nan 0.000 0.720 126 W N 0.831 122.131 121.300 0.000 0.000 2.301 126 W HA -0.263 4.398 4.660 0.001 0.000 0.325 126 W C 1.353 177.876 176.519 0.007 0.000 1.250 126 W CA 0.793 58.139 57.345 0.002 0.000 1.261 126 W CB -0.219 29.238 29.460 -0.006 0.000 1.157 126 W HN 0.365 nan 8.180 nan 0.000 0.473 127 D N -0.003 120.519 120.400 0.204 0.000 2.144 127 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 127 D C 1.821 178.167 176.300 0.076 0.000 0.984 127 D CA 1.792 55.863 54.000 0.118 0.000 0.834 127 D CB -0.536 40.312 40.800 0.080 0.000 0.955 127 D HN 0.366 nan 8.370 nan 0.000 0.465 128 E N 0.094 120.324 120.200 0.049 0.000 2.107 128 E HA -0.110 4.240 4.350 -0.000 0.000 0.191 128 E C 2.050 178.678 176.600 0.046 0.000 0.982 128 E CA 0.443 56.859 56.400 0.027 0.000 0.809 128 E CB -0.179 29.519 29.700 -0.003 0.000 0.756 128 E HN 0.261 nan 8.360 nan 0.000 0.459 129 M N 1.163 120.808 119.600 0.075 0.000 2.117 129 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 129 M C 2.294 178.676 176.300 0.137 0.000 1.065 129 M CA 1.769 57.138 55.300 0.114 0.000 1.114 129 M CB -0.113 32.588 32.600 0.168 0.000 1.361 129 M HN 0.190 nan 8.290 nan 0.000 0.408 130 A N -0.124 122.777 122.820 0.135 0.000 1.877 130 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 130 A C 2.074 179.687 177.584 0.048 0.000 1.186 130 A CA 1.781 53.886 52.037 0.113 0.000 0.620 130 A CB -1.158 17.903 19.000 0.102 0.000 0.822 130 A HN 0.410 nan 8.150 nan 0.000 0.443 131 V N 1.293 121.222 119.914 0.025 0.000 2.282 131 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 131 V C 2.535 178.614 176.094 -0.025 0.000 1.057 131 V CA 2.309 64.597 62.300 -0.021 0.000 1.032 131 V CB -0.890 30.927 31.823 -0.010 0.000 0.645 131 V HN 0.758 nan 8.190 nan 0.000 0.447 132 N N -0.083 118.630 118.700 0.020 0.000 2.188 132 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 132 N C 1.863 177.418 175.510 0.074 0.000 1.018 132 N CA 1.251 54.319 53.050 0.030 0.000 0.858 132 N CB -0.053 38.462 38.487 0.046 0.000 0.989 132 N HN 0.441 nan 8.380 nan 0.000 0.426 133 L N 0.712 122.024 121.223 0.148 0.000 2.191 133 L HA -0.077 4.263 4.340 -0.000 0.000 0.212 133 L C 2.391 179.393 176.870 0.220 0.000 1.103 133 L CA 0.894 55.922 54.840 0.314 0.000 0.769 133 L CB -0.276 42.030 42.059 0.412 0.000 0.908 133 L HN 0.172 nan 8.230 nan 0.000 0.438 134 A N -0.612 122.167 122.820 -0.068 0.000 2.119 134 A HA -0.071 4.249 4.320 -0.000 0.000 0.216 134 A C 1.287 178.688 177.584 -0.306 0.000 1.152 134 A CA 0.578 52.322 52.037 -0.488 0.000 0.708 134 A CB -0.162 18.319 19.000 -0.865 0.000 0.805 134 A HN 0.233 nan 8.150 nan 0.000 0.460 135 K N 1.879 122.219 120.400 -0.099 0.000 2.502 135 K HA 0.237 4.557 4.320 -0.000 0.000 0.244 135 K C -0.628 175.982 176.600 0.018 0.000 1.249 135 K CA 0.177 56.441 56.287 -0.039 0.000 1.193 135 K CB -0.146 32.329 32.500 -0.041 0.000 1.674 135 K HN 0.520 nan 8.250 nan 0.000 0.302 136 S N -1.128 114.636 115.700 0.106 0.000 2.596 136 S HA 0.298 4.768 4.470 -0.000 0.000 0.270 136 S C 0.591 175.322 174.600 0.219 0.000 1.155 136 S CA -1.158 57.131 58.200 0.149 0.000 0.827 136 S CB 2.093 65.479 63.200 0.309 0.000 1.130 136 S HN 0.474 nan 8.310 nan 0.000 0.467 137 R N -0.230 120.387 120.500 0.195 0.000 2.081 137 R HA -0.120 4.220 4.340 -0.000 0.000 0.235 137 R C 1.935 178.408 176.300 0.289 0.000 1.131 137 R CA 2.032 58.251 56.100 0.198 0.000 0.960 137 R CB -0.542 29.858 30.300 0.167 0.000 0.856 137 R HN 0.788 nan 8.270 nan 0.000 0.436 138 W N 0.763 122.182 121.300 0.199 0.000 2.304 138 W HA -0.323 4.337 4.660 0.001 0.000 0.315 138 W C 1.872 178.516 176.519 0.207 0.000 1.233 138 W CA 1.995 59.471 57.345 0.219 0.000 1.261 138 W CB -0.992 28.664 29.460 0.327 0.000 1.150 138 W HN 0.234 nan 8.180 nan 0.000 0.494 139 Y N 1.464 121.749 120.300 -0.024 0.000 2.181 139 Y HA -0.237 4.313 4.550 -0.000 0.000 0.288 139 Y C 2.167 177.973 175.900 -0.158 0.000 1.146 139 Y CA 2.712 60.638 58.100 -0.291 0.000 1.164 139 Y CB -0.922 37.446 38.460 -0.153 0.000 0.982 139 Y HN 0.038 nan 8.280 nan 0.000 0.515 140 N N -0.708 118.028 118.700 0.060 0.000 2.331 140 N HA -0.158 4.582 4.740 -0.000 0.000 0.180 140 N C 1.616 177.081 175.510 -0.075 0.000 1.019 140 N CA 1.173 54.216 53.050 -0.012 0.000 0.881 140 N CB 0.013 38.547 38.487 0.078 0.000 0.972 140 N HN 0.409 nan 8.380 nan 0.000 0.435 141 Q N -0.563 119.213 119.800 -0.040 0.000 2.165 141 Q HA 0.051 4.391 4.340 -0.000 0.000 0.197 141 Q C 0.566 176.514 176.000 -0.087 0.000 0.952 141 Q CA 1.085 56.868 55.803 -0.032 0.000 0.848 141 Q CB 0.055 28.818 28.738 0.043 0.000 0.931 141 Q HN 0.389 nan 8.270 nan 0.000 0.470 142 T N -1.513 112.948 114.554 -0.156 0.000 3.466 142 T HA 0.286 4.636 4.350 -0.000 0.000 0.297 142 T C -2.329 172.145 174.700 -0.376 0.000 1.640 142 T CA -1.576 60.410 62.100 -0.190 0.000 1.631 142 T CB 1.205 70.030 68.868 -0.072 0.000 0.928 142 T HN -0.117 nan 8.240 nan 0.000 0.688 143 P HA -0.100 nan 4.420 nan 0.000 0.215 143 P C 1.286 178.308 177.300 -0.464 0.000 1.153 143 P CA 1.100 63.778 63.100 -0.704 0.000 0.853 143 P CB 0.212 31.511 31.700 -0.669 0.000 0.788 144 N N -0.416 118.110 118.700 -0.290 0.000 2.142 144 N HA -0.122 4.618 4.740 -0.000 0.000 0.186 144 N C 2.004 177.408 175.510 -0.177 0.000 1.023 144 N CA 0.852 53.782 53.050 -0.200 0.000 0.852 144 N CB -0.687 37.717 38.487 -0.138 0.000 0.998 144 N HN 0.135 nan 8.380 nan 0.000 0.424 145 R N 1.017 121.424 120.500 -0.155 0.000 2.062 145 R HA -0.017 4.323 4.340 -0.000 0.000 0.231 145 R C 2.011 178.247 176.300 -0.106 0.000 1.136 145 R CA 1.356 57.415 56.100 -0.069 0.000 0.948 145 R CB -0.370 29.945 30.300 0.026 0.000 0.845 145 R HN 0.149 nan 8.270 nan 0.000 0.430 146 A N 1.433 124.036 122.820 -0.362 0.000 1.903 146 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 146 A C 2.133 179.572 177.584 -0.242 0.000 1.191 146 A CA 2.092 53.712 52.037 -0.694 0.000 0.638 146 A CB -0.501 17.737 19.000 -1.269 0.000 0.823 146 A HN 0.364 nan 8.150 nan 0.000 0.451 147 K N -0.793 119.510 120.400 -0.162 0.000 2.063 147 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 147 K C 2.359 178.948 176.600 -0.018 0.000 1.048 147 K CA 1.714 57.988 56.287 -0.021 0.000 0.928 147 K CB -0.170 32.300 32.500 -0.051 0.000 0.713 147 K HN 0.465 nan 8.250 nan 0.000 0.442 148 R N -0.110 120.346 120.500 -0.073 0.000 2.081 148 R HA -0.101 4.239 4.340 -0.000 0.000 0.235 148 R C 2.209 178.565 176.300 0.093 0.000 1.131 148 R CA 1.419 57.446 56.100 -0.122 0.000 0.960 148 R CB -0.357 29.696 30.300 -0.413 0.000 0.856 148 R HN 0.052 nan 8.270 nan 0.000 0.436 149 V N 1.271 121.309 119.914 0.205 0.000 2.379 149 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 149 V C 2.241 178.487 176.094 0.252 0.000 1.044 149 V CA 1.540 64.032 62.300 0.319 0.000 1.036 149 V CB -0.349 31.755 31.823 0.468 0.000 0.664 149 V HN 0.243 nan 8.190 nan 0.000 0.453 150 I N 0.061 120.774 120.570 0.239 0.000 2.226 150 I HA -0.229 3.940 4.170 -0.000 0.000 0.245 150 I C 2.548 178.728 176.117 0.105 0.000 1.100 150 I CA 1.771 63.191 61.300 0.200 0.000 1.374 150 I CB -0.627 37.485 38.000 0.187 0.000 1.057 150 I HN 0.287 nan 8.210 nan 0.000 0.413 151 T N 0.025 114.623 114.554 0.074 0.000 2.746 151 T HA -0.164 4.185 4.350 -0.000 0.000 0.267 151 T C 1.913 176.606 174.700 -0.011 0.000 1.039 151 T CA 2.025 64.142 62.100 0.028 0.000 1.142 151 T CB -0.330 68.549 68.868 0.019 0.000 0.866 151 T HN 0.385 nan 8.240 nan 0.000 0.444 152 T N 2.301 116.871 114.554 0.027 0.000 2.708 152 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 152 T C 1.837 176.434 174.700 -0.171 0.000 1.037 152 T CA 0.811 62.878 62.100 -0.055 0.000 1.146 152 T CB -0.442 68.457 68.868 0.051 0.000 0.865 152 T HN 0.086 nan 8.240 nan 0.000 0.435 153 L N 0.997 122.169 121.223 -0.085 0.000 2.093 153 L HA 0.123 4.463 4.340 -0.000 0.000 0.208 153 L C 2.469 179.206 176.870 -0.221 0.000 1.085 153 L CA 1.611 56.379 54.840 -0.121 0.000 0.755 153 L CB -0.589 41.492 42.059 0.037 0.000 0.904 153 L HN 0.081 nan 8.230 nan 0.000 0.435 154 R N -1.223 119.207 120.500 -0.117 0.000 2.062 154 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 154 R C 2.057 178.154 176.300 -0.338 0.000 1.128 154 R CA 1.812 57.850 56.100 -0.103 0.000 0.960 154 R CB -0.228 30.085 30.300 0.022 0.000 0.855 154 R HN 0.560 nan 8.270 nan 0.000 0.432 155 T N -3.920 110.465 114.554 -0.281 0.000 3.051 155 T HA 0.188 4.537 4.350 -0.000 0.000 0.255 155 T C 1.276 175.742 174.700 -0.391 0.000 1.085 155 T CA 0.502 62.428 62.100 -0.291 0.000 1.109 155 T CB 0.519 69.294 68.868 -0.155 0.000 0.921 155 T HN 0.417 nan 8.240 nan 0.000 0.488 156 G N 1.681 110.205 108.800 -0.460 0.000 2.160 156 G HA2 -0.201 3.758 3.960 -0.000 0.000 0.251 156 G HA3 -0.201 3.758 3.960 -0.000 0.000 0.251 156 G C 0.220 174.877 174.900 -0.405 0.000 1.008 156 G CA 0.806 45.627 45.100 -0.466 0.000 0.724 156 G HN 1.291 nan 8.290 nan 0.000 0.514 157 T N -4.889 109.449 114.554 -0.360 0.000 2.864 157 T HA 0.597 4.947 4.350 -0.000 0.000 0.289 157 T C 0.276 174.802 174.700 -0.290 0.000 1.082 157 T CA -0.510 61.407 62.100 -0.305 0.000 1.009 157 T CB 1.300 70.099 68.868 -0.114 0.000 1.234 157 T HN 0.315 nan 8.240 nan 0.000 0.526 158 W N 0.336 121.651 121.300 0.026 0.000 3.325 158 W HA 0.248 4.908 4.660 0.000 0.000 0.370 158 W C 0.827 177.417 176.519 0.119 0.000 1.169 158 W CA -0.607 56.790 57.345 0.086 0.000 1.874 158 W CB 0.204 29.694 29.460 0.050 0.000 1.076 158 W HN 0.732 nan 8.180 nan 0.000 0.684 159 D N 0.963 121.498 120.400 0.226 0.000 2.133 159 D HA -0.240 4.400 4.640 -0.000 0.000 0.195 159 D C 2.227 178.607 176.300 0.134 0.000 0.997 159 D CA 1.822 55.914 54.000 0.152 0.000 0.840 159 D CB -0.662 40.181 40.800 0.072 0.000 0.947 159 D HN 0.194 nan 8.370 nan 0.000 0.452 160 A N -0.534 122.358 122.820 0.120 0.000 2.125 160 A HA -0.153 4.166 4.320 -0.000 0.000 0.219 160 A C 1.309 178.806 177.584 -0.146 0.000 1.156 160 A CA 0.873 52.890 52.037 -0.033 0.000 0.671 160 A CB -0.593 18.344 19.000 -0.104 0.000 0.794 160 A HN 0.296 nan 8.150 nan 0.000 0.459 161 Y N -0.418 119.961 120.300 0.131 0.000 2.467 161 Y HA 0.244 4.794 4.550 -0.001 0.000 0.250 161 Y C 0.896 176.828 175.900 0.054 0.000 1.155 161 Y CA -0.035 58.124 58.100 0.098 0.000 1.249 161 Y CB 0.366 38.902 38.460 0.127 0.000 1.146 161 Y HN 0.148 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.506 120.400 0.177 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 162 K CA 0.000 56.351 56.287 0.106 0.000 0.838 162 K CB 0.000 32.564 32.500 0.106 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543