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 1jc4_1_D DATA FIRST_RESID 3 DATA SEQUENCE NEDLFICIDH VAYACPDADE ASKYYQETFG WHELHREENP EQGVVEIXXA DATA SEQUENCE PAAKLTEHXT QVQVXAPLND ESTVAKWLAK HNGRAGLHHX AWRVDDIDAV DATA SEQUENCE SATLRERGVQ LLYDEPKLGT GGNRINFXHP KSGKGVLIEL TQYPK 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.503 175.510 -0.011 0.000 1.280 3 N CA 0.000 53.047 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 4 E N 0.762 120.952 120.200 -0.017 0.000 2.363 4 E HA 0.260 4.612 4.350 0.003 0.000 0.281 4 E C -1.859 174.720 176.600 -0.034 0.000 0.953 4 E CA -0.513 55.873 56.400 -0.024 0.000 0.778 4 E CB 1.349 31.032 29.700 -0.029 0.000 1.220 4 E HN 0.140 nan 8.360 nan 0.000 0.431 5 D N 3.964 124.344 120.400 -0.033 0.000 2.425 5 D HA 0.087 4.728 4.640 0.003 0.000 0.247 5 D C 1.044 177.281 176.300 -0.106 0.000 1.147 5 D CA 0.282 54.258 54.000 -0.039 0.000 0.879 5 D CB 1.126 41.915 40.800 -0.017 0.000 1.179 5 D HN 0.445 nan 8.370 nan 0.000 0.456 6 L N 1.195 122.298 121.223 -0.200 0.000 2.375 6 L HA 0.103 4.444 4.340 0.003 0.000 0.215 6 L C 0.278 176.698 176.870 -0.750 0.000 1.108 6 L CA 0.547 55.085 54.840 -0.503 0.000 0.830 6 L CB 0.037 41.666 42.059 -0.716 0.000 0.959 6 L HN 0.202 nan 8.230 nan 0.000 0.457 7 F N -1.152 118.793 119.950 -0.007 0.000 2.495 7 F HA 0.351 4.886 4.527 0.013 0.000 0.327 7 F C 0.955 176.737 175.800 -0.029 0.000 1.103 7 F CA -0.749 57.240 58.000 -0.018 0.000 0.949 7 F CB 1.253 40.186 39.000 -0.111 0.000 1.142 7 F HN -0.239 nan 8.300 nan 0.000 0.457 8 I N 1.166 121.843 120.570 0.179 0.000 2.277 8 I HA -0.062 4.110 4.170 0.003 0.000 0.243 8 I C 0.575 176.795 176.117 0.172 0.000 1.094 8 I CA 0.887 62.278 61.300 0.152 0.000 1.393 8 I CB 0.058 38.133 38.000 0.125 0.000 1.078 8 I HN 0.743 nan 8.210 nan 0.000 0.417 9 C N -1.886 117.496 119.300 0.136 0.000 3.165 9 C HA 0.377 4.839 4.460 0.003 0.000 0.345 9 C C -0.625 174.382 174.990 0.028 0.000 1.367 9 C CA -1.699 57.359 59.018 0.066 0.000 1.205 9 C CB 0.195 28.029 27.740 0.156 0.000 1.447 9 C HN 0.097 nan 8.230 nan 0.000 0.451 10 I N 1.969 122.533 120.570 -0.011 0.000 2.436 10 I HA 0.140 4.312 4.170 0.003 0.000 0.289 10 I C 1.159 177.362 176.117 0.144 0.000 1.083 10 I CA 0.646 61.997 61.300 0.085 0.000 1.372 10 I CB 0.636 38.693 38.000 0.095 0.000 1.408 10 I HN 0.875 nan 8.210 nan 0.000 0.516 11 D N 5.517 126.016 120.400 0.166 0.000 2.103 11 D HA -0.090 4.552 4.640 0.003 0.000 0.199 11 D C 0.388 176.842 176.300 0.257 0.000 0.978 11 D CA 1.468 55.595 54.000 0.212 0.000 0.829 11 D CB 0.384 41.328 40.800 0.241 0.000 0.981 11 D HN 0.677 nan 8.370 nan 0.000 0.464 12 H N -3.287 115.877 119.070 0.158 0.000 3.037 12 H HA 0.412 4.972 4.556 0.006 0.000 0.336 12 H C -1.671 173.702 175.328 0.075 0.000 1.323 12 H CA -1.018 55.102 56.048 0.121 0.000 1.159 12 H CB 0.363 30.184 29.762 0.099 0.000 1.882 12 H HN -0.188 nan 8.280 nan 0.000 0.535 13 V N 1.289 121.318 119.914 0.192 0.000 2.384 13 V HA 0.576 4.698 4.120 0.003 0.000 0.287 13 V C 0.554 176.692 176.094 0.073 0.000 1.020 13 V CA -0.411 61.934 62.300 0.076 0.000 0.850 13 V CB 0.875 32.758 31.823 0.100 0.000 0.987 13 V HN 0.952 nan 8.190 nan 0.000 0.436 14 A N 4.865 127.618 122.820 -0.112 0.000 2.309 14 A HA 0.709 5.031 4.320 0.003 0.000 0.298 14 A C -1.077 176.504 177.584 -0.006 0.000 1.165 14 A CA -0.288 51.667 52.037 -0.135 0.000 0.821 14 A CB 0.383 19.063 19.000 -0.533 0.000 1.102 14 A HN 0.959 nan 8.150 nan 0.000 0.500 15 Y N 2.207 122.435 120.300 -0.120 0.000 2.361 15 Y HA 0.598 5.151 4.550 0.004 0.000 0.337 15 Y C -0.144 175.674 175.900 -0.138 0.000 0.965 15 Y CA -0.934 57.109 58.100 -0.096 0.000 1.091 15 Y CB 1.289 39.722 38.460 -0.046 0.000 1.182 15 Y HN 0.874 nan 8.280 nan 0.000 0.450 16 A N 5.170 127.628 122.820 -0.603 0.000 2.301 16 A HA 0.800 5.122 4.320 0.003 0.000 0.312 16 A C -0.558 176.629 177.584 -0.662 0.000 1.182 16 A CA 0.160 51.850 52.037 -0.578 0.000 0.826 16 A CB -0.291 18.397 19.000 -0.520 0.000 1.134 16 A HN 1.340 nan 8.150 nan 0.000 0.501 17 C N 0.257 119.279 119.300 -0.463 0.000 3.332 17 C HA 0.768 5.230 4.460 0.003 0.000 0.329 17 C C -2.400 172.512 174.990 -0.130 0.000 1.434 17 C CA -1.129 57.700 59.018 -0.315 0.000 1.314 17 C CB 0.763 28.269 27.740 -0.389 0.000 1.664 17 C HN 0.516 nan 8.230 nan 0.000 0.457 18 P HA 0.081 nan 4.420 nan 0.000 0.217 18 P C -0.255 177.026 177.300 -0.031 0.000 1.151 18 P CA 1.653 64.736 63.100 -0.029 0.000 0.828 18 P CB 0.154 31.847 31.700 -0.012 0.000 0.788 19 D N -1.871 118.511 120.400 -0.030 0.000 2.602 19 D HA 0.324 4.966 4.640 0.003 0.000 0.245 19 D C 0.552 176.844 176.300 -0.013 0.000 1.325 19 D CA -0.476 53.513 54.000 -0.019 0.000 0.952 19 D CB 1.879 42.675 40.800 -0.007 0.000 1.317 19 D HN -0.160 nan 8.370 nan 0.000 0.577 20 A N 3.831 126.637 122.820 -0.023 0.000 1.877 20 A HA -0.161 4.161 4.320 0.003 0.000 0.216 20 A C 1.561 179.147 177.584 0.003 0.000 1.186 20 A CA 1.379 53.405 52.037 -0.018 0.000 0.620 20 A CB -0.126 18.855 19.000 -0.033 0.000 0.822 20 A HN 0.633 nan 8.150 nan 0.000 0.443 21 D N -0.680 119.722 120.400 0.003 0.000 2.144 21 D HA -0.179 4.463 4.640 0.003 0.000 0.199 21 D C 1.854 178.176 176.300 0.036 0.000 0.984 21 D CA 1.501 55.510 54.000 0.015 0.000 0.834 21 D CB -0.302 40.502 40.800 0.007 0.000 0.955 21 D HN 0.743 nan 8.370 nan 0.000 0.465 22 E N 0.758 120.978 120.200 0.034 0.000 2.077 22 E HA -0.161 4.190 4.350 0.003 0.000 0.193 22 E C 2.042 178.700 176.600 0.097 0.000 0.989 22 E CA 1.041 57.470 56.400 0.049 0.000 0.800 22 E CB 0.057 29.771 29.700 0.024 0.000 0.746 22 E HN 0.158 nan 8.360 nan 0.000 0.452 23 A N 0.351 123.231 122.820 0.100 0.000 1.898 23 A HA -0.148 4.174 4.320 0.003 0.000 0.216 23 A C 2.298 179.985 177.584 0.172 0.000 1.181 23 A CA 1.705 53.846 52.037 0.174 0.000 0.620 23 A CB -0.706 18.392 19.000 0.163 0.000 0.819 23 A HN 0.326 nan 8.150 nan 0.000 0.442 24 S N 0.385 116.132 115.700 0.077 0.000 2.356 24 S HA -0.225 4.247 4.470 0.003 0.000 0.223 24 S C 2.157 176.832 174.600 0.126 0.000 1.032 24 S CA 1.927 60.170 58.200 0.072 0.000 1.005 24 S CB -0.399 62.826 63.200 0.042 0.000 0.867 24 S HN 0.746 nan 8.310 nan 0.000 0.449 25 K N -0.696 119.767 120.400 0.105 0.000 2.097 25 K HA -0.178 4.144 4.320 0.003 0.000 0.206 25 K C 2.073 178.724 176.600 0.084 0.000 1.049 25 K CA 1.684 58.020 56.287 0.082 0.000 0.933 25 K CB -0.739 31.800 32.500 0.065 0.000 0.717 25 K HN 0.486 nan 8.250 nan 0.000 0.442 26 Y N 0.758 121.061 120.300 0.006 0.000 2.145 26 Y HA -0.229 4.321 4.550 0.001 0.000 0.286 26 Y C 1.816 177.615 175.900 -0.168 0.000 1.145 26 Y CA 1.410 59.459 58.100 -0.085 0.000 1.148 26 Y CB -0.395 38.030 38.460 -0.059 0.000 0.981 26 Y HN 0.029 nan 8.280 nan 0.000 0.507 27 Y N 0.830 121.008 120.300 -0.204 0.000 2.224 27 Y HA -0.263 4.286 4.550 -0.002 0.000 0.289 27 Y C 2.560 178.394 175.900 -0.110 0.000 1.146 27 Y CA 1.966 59.951 58.100 -0.192 0.000 1.182 27 Y CB -0.565 37.907 38.460 0.020 0.000 0.983 27 Y HN 0.288 nan 8.280 nan 0.000 0.524 28 Q N -0.354 119.494 119.800 0.081 0.000 1.994 28 Q HA -0.189 4.153 4.340 0.003 0.000 0.198 28 Q C 2.081 178.034 176.000 -0.080 0.000 0.976 28 Q CA 1.784 57.598 55.803 0.018 0.000 0.828 28 Q CB -0.192 28.558 28.738 0.019 0.000 0.894 28 Q HN 0.509 nan 8.270 nan 0.000 0.432 29 E N -0.131 119.991 120.200 -0.131 0.000 2.047 29 E HA -0.131 4.221 4.350 0.003 0.000 0.191 29 E C 2.011 178.468 176.600 -0.238 0.000 0.987 29 E CA 1.723 58.031 56.400 -0.153 0.000 0.799 29 E CB 0.028 29.652 29.700 -0.126 0.000 0.752 29 E HN 0.238 nan 8.360 nan 0.000 0.449 30 T N 0.049 114.308 114.554 -0.492 0.000 2.894 30 T HA -0.002 4.350 4.350 0.003 0.000 0.258 30 T C 1.058 175.529 174.700 -0.381 0.000 1.043 30 T CA 0.723 62.452 62.100 -0.618 0.000 1.141 30 T CB -0.068 68.037 68.868 -1.273 0.000 0.873 30 T HN 0.036 nan 8.240 nan 0.000 0.449 31 F N 0.707 120.463 119.950 -0.324 0.000 2.746 31 F HA 0.433 4.968 4.527 0.013 0.000 0.297 31 F C 1.974 177.815 175.800 0.068 0.000 1.113 31 F CA -0.696 57.194 58.000 -0.184 0.000 1.367 31 F CB -0.788 37.949 39.000 -0.438 0.000 1.111 31 F HN 0.294 nan 8.300 nan 0.000 0.590 32 G N -0.583 108.321 108.800 0.174 0.000 2.160 32 G HA2 -0.307 3.655 3.960 0.003 0.000 0.251 32 G HA3 -0.307 3.655 3.960 0.003 0.000 0.251 32 G C 0.013 174.996 174.900 0.138 0.000 1.008 32 G CA -0.177 44.986 45.100 0.105 0.000 0.724 32 G HN 0.202 nan 8.290 nan 0.000 0.514 33 W N 0.144 121.425 121.300 -0.032 0.000 2.166 33 W HA 0.723 5.376 4.660 -0.012 0.000 0.364 33 W C 1.028 177.460 176.519 -0.144 0.000 1.344 33 W CA -0.327 57.054 57.345 0.061 0.000 1.471 33 W CB 0.557 30.189 29.460 0.288 0.000 1.220 33 W HN 0.182 nan 8.180 nan 0.000 0.666 34 H N 0.643 119.906 119.070 0.321 0.000 2.572 34 H HA 0.187 4.743 4.556 0.001 0.000 0.359 34 H C -1.064 174.386 175.328 0.204 0.000 1.134 34 H CA -0.902 55.264 56.048 0.196 0.000 1.187 34 H CB 2.068 31.884 29.762 0.090 0.000 1.597 34 H HN 0.337 nan 8.280 nan 0.000 0.524 35 E N 2.407 122.759 120.200 0.254 0.000 2.194 35 E HA 0.082 4.434 4.350 0.003 0.000 0.284 35 E C -0.245 176.456 176.600 0.168 0.000 1.035 35 E CA -0.439 56.071 56.400 0.183 0.000 0.836 35 E CB 0.638 30.409 29.700 0.119 0.000 1.070 35 E HN 0.359 nan 8.360 nan 0.000 0.401 36 L N 4.587 125.911 121.223 0.167 0.000 2.693 36 L HA 0.231 4.573 4.340 0.003 0.000 0.235 36 L C -0.097 176.898 176.870 0.208 0.000 1.127 36 L CA 0.296 55.227 54.840 0.153 0.000 0.914 36 L CB -0.121 42.018 42.059 0.133 0.000 1.193 36 L HN 0.587 nan 8.230 nan 0.000 0.502 37 H N -0.328 118.775 119.070 0.054 0.000 3.041 37 H HA 0.288 4.846 4.556 0.003 0.000 0.293 37 H C -1.466 173.876 175.328 0.024 0.000 1.166 37 H CA -0.572 55.498 56.048 0.037 0.000 1.529 37 H CB 1.302 31.086 29.762 0.037 0.000 2.050 37 H HN 0.053 nan 8.280 nan 0.000 0.505 38 R N 3.491 123.608 120.500 -0.639 0.000 2.574 38 R HA 0.488 4.830 4.340 0.003 0.000 0.288 38 R C -1.477 174.487 176.300 -0.561 0.000 1.004 38 R CA -0.492 55.351 56.100 -0.429 0.000 0.895 38 R CB 1.927 32.116 30.300 -0.185 0.000 1.191 38 R HN 0.791 nan 8.270 nan 0.000 0.444 39 E N 2.206 122.221 120.200 -0.307 0.000 2.354 39 E HA 0.169 4.521 4.350 0.003 0.000 0.283 39 E C -1.598 174.975 176.600 -0.045 0.000 0.938 39 E CA -0.562 55.749 56.400 -0.148 0.000 0.777 39 E CB 1.952 31.637 29.700 -0.025 0.000 1.222 39 E HN 0.569 nan 8.360 nan 0.000 0.423 40 E N 2.157 122.339 120.200 -0.030 0.000 2.191 40 E HA 0.255 4.607 4.350 0.003 0.000 0.278 40 E C -0.554 176.047 176.600 0.001 0.000 0.972 40 E CA -0.678 55.713 56.400 -0.015 0.000 0.804 40 E CB 1.144 30.833 29.700 -0.018 0.000 1.110 40 E HN 0.195 nan 8.360 nan 0.000 0.394 41 N N 4.062 122.765 118.700 0.004 0.000 3.112 41 N HA 0.160 4.902 4.740 0.003 0.000 0.270 41 N C -2.158 173.354 175.510 0.004 0.000 1.385 41 N CA -2.137 50.919 53.050 0.010 0.000 0.986 41 N CB 0.843 39.341 38.487 0.018 0.000 1.261 41 N HN 0.233 nan 8.380 nan 0.000 0.495 42 P HA -0.235 nan 4.420 nan 0.000 0.219 42 P C 1.155 178.456 177.300 0.001 0.000 1.161 42 P CA 1.404 64.504 63.100 0.000 0.000 0.909 42 P CB 0.432 32.132 31.700 -0.000 0.000 0.793 43 E N -0.837 119.364 120.200 0.003 0.000 2.058 43 E HA -0.263 4.089 4.350 0.003 0.000 0.194 43 E C 1.949 178.552 176.600 0.005 0.000 0.997 43 E CA 1.161 57.562 56.400 0.003 0.000 0.801 43 E CB -0.245 29.456 29.700 0.002 0.000 0.746 43 E HN 0.172 nan 8.360 nan 0.000 0.450 44 Q N -0.828 118.977 119.800 0.007 0.000 2.230 44 Q HA 0.007 4.349 4.340 0.003 0.000 0.202 44 Q C 1.307 177.308 176.000 0.002 0.000 0.963 44 Q CA 1.141 56.949 55.803 0.008 0.000 0.866 44 Q CB 0.395 29.141 28.738 0.013 0.000 0.931 44 Q HN 0.485 nan 8.270 nan 0.000 0.452 45 G N 0.751 109.551 108.800 -0.000 0.000 2.203 45 G HA2 -0.187 3.775 3.960 0.003 0.000 0.231 45 G HA3 -0.187 3.775 3.960 0.003 0.000 0.231 45 G C 0.015 174.909 174.900 -0.010 0.000 1.058 45 G CA 0.303 45.401 45.100 -0.003 0.000 0.781 45 G HN 0.448 nan 8.290 nan 0.000 0.496 46 V N -3.839 116.068 119.914 -0.013 0.000 3.147 46 V HA 0.905 5.027 4.120 0.003 0.000 0.306 46 V C -0.322 175.759 176.094 -0.022 0.000 1.209 46 V CA -0.761 61.524 62.300 -0.025 0.000 1.023 46 V CB 2.164 33.963 31.823 -0.039 0.000 1.059 46 V HN 1.394 nan 8.190 nan 0.000 0.435 47 V N 1.866 121.761 119.914 -0.032 0.000 2.495 47 V HA 0.712 4.834 4.120 0.003 0.000 0.298 47 V C -0.408 175.665 176.094 -0.036 0.000 1.031 47 V CA 0.042 62.323 62.300 -0.031 0.000 0.871 47 V CB 1.551 33.355 31.823 -0.033 0.000 0.988 47 V HN 1.127 nan 8.190 nan 0.000 0.432 48 E N 6.204 126.390 120.200 -0.023 0.000 2.248 48 E HA 0.631 4.982 4.350 0.003 0.000 0.267 48 E C -1.067 175.531 176.600 -0.003 0.000 0.877 48 E CA -0.525 55.865 56.400 -0.016 0.000 0.759 48 E CB 2.617 32.321 29.700 0.005 0.000 1.182 48 E HN 0.646 nan 8.360 nan 0.000 0.418 53 P HA 0.166 nan 4.420 nan 0.000 0.230 53 P C 0.534 177.565 177.300 -0.449 0.000 1.158 53 P CA 1.691 63.933 63.100 -1.430 0.000 0.769 53 P CB 0.319 31.300 31.700 -1.198 0.000 0.807 54 A N -1.108 121.553 122.820 -0.265 0.000 2.527 54 A HA 0.672 4.994 4.320 0.003 0.000 0.293 54 A C 1.247 178.508 177.584 -0.538 0.000 1.117 54 A CA -0.022 51.855 52.037 -0.267 0.000 0.723 54 A CB 0.961 19.829 19.000 -0.221 0.000 1.313 54 A HN -0.059 nan 8.150 nan 0.000 0.411 55 A N 0.387 122.654 122.820 -0.922 0.000 1.873 55 A HA 0.089 4.410 4.320 0.003 0.000 0.215 55 A C 1.033 178.440 177.584 -0.294 0.000 1.186 55 A CA 1.295 52.886 52.037 -0.744 0.000 0.616 55 A CB -0.254 18.414 19.000 -0.552 0.000 0.823 55 A HN 0.627 nan 8.150 nan 0.000 0.442 56 K N 0.261 120.526 120.400 -0.226 0.000 2.185 56 K HA 0.543 4.865 4.320 0.003 0.000 0.269 56 K C -1.096 175.430 176.600 -0.123 0.000 0.987 56 K CA -0.384 55.821 56.287 -0.136 0.000 0.865 56 K CB 1.524 33.959 32.500 -0.107 0.000 1.090 56 K HN 0.266 nan 8.250 nan 0.000 0.450 57 L N 3.084 124.248 121.223 -0.097 0.000 2.416 57 L HA 0.100 4.442 4.340 0.003 0.000 0.272 57 L C 0.958 177.775 176.870 -0.089 0.000 1.161 57 L CA -0.065 54.722 54.840 -0.088 0.000 0.845 57 L CB 0.654 42.666 42.059 -0.078 0.000 1.119 57 L HN 0.767 nan 8.230 nan 0.000 0.464 58 T N -1.719 112.789 114.554 -0.077 0.000 2.881 58 T HA 0.124 4.476 4.350 0.003 0.000 0.278 58 T C 0.953 175.601 174.700 -0.086 0.000 0.982 58 T CA -0.841 61.222 62.100 -0.063 0.000 0.989 58 T CB 1.649 70.498 68.868 -0.031 0.000 1.058 58 T HN 0.546 nan 8.240 nan 0.000 0.529 59 E N 0.559 120.694 120.200 -0.108 0.000 2.097 59 E HA -0.162 4.189 4.350 0.003 0.000 0.196 59 E C 0.195 176.547 176.600 -0.415 0.000 1.000 59 E CA 1.616 57.850 56.400 -0.277 0.000 0.804 59 E CB -0.069 29.429 29.700 -0.338 0.000 0.740 59 E HN 0.745 nan 8.360 nan 0.000 0.454 63 Q N 0.599 120.543 119.800 0.239 0.000 2.306 63 Q HA 0.833 5.175 4.340 0.003 0.000 0.269 63 Q C -0.932 175.278 176.000 0.350 0.000 1.053 63 Q CA -1.143 54.837 55.803 0.295 0.000 0.879 63 Q CB 2.445 31.322 28.738 0.233 0.000 1.344 63 Q HN 0.395 nan 8.270 nan 0.000 0.464 64 V N 1.484 121.630 119.914 0.386 0.000 2.398 64 V HA 0.206 4.327 4.120 0.003 0.000 0.286 64 V C -0.623 175.537 176.094 0.110 0.000 1.026 64 V CA -0.496 61.943 62.300 0.232 0.000 0.868 64 V CB 1.469 33.371 31.823 0.132 0.000 0.982 64 V HN 0.638 nan 8.190 nan 0.000 0.443 65 Q N 4.357 124.200 119.800 0.071 0.000 2.340 65 Q HA 0.585 4.927 4.340 0.003 0.000 0.259 65 Q C -1.023 174.977 176.000 0.000 0.000 0.964 65 Q CA -0.334 55.457 55.803 -0.020 0.000 0.900 65 Q CB 1.721 30.369 28.738 -0.149 0.000 1.228 65 Q HN 0.604 nan 8.270 nan 0.000 0.449 69 P HA 0.223 nan 4.420 nan 0.000 0.268 69 P C 0.158 177.448 177.300 -0.017 0.000 1.205 69 P CA 0.022 63.109 63.100 -0.020 0.000 0.771 69 P CB 1.096 32.795 31.700 -0.001 0.000 0.858 70 L N 2.397 123.613 121.223 -0.013 0.000 2.515 70 L HA 0.136 4.478 4.340 0.003 0.000 0.223 70 L C 1.065 177.932 176.870 -0.006 0.000 1.079 70 L CA 1.375 56.209 54.840 -0.011 0.000 0.857 70 L CB -0.531 41.521 42.059 -0.010 0.000 1.050 70 L HN 0.584 nan 8.230 nan 0.000 0.476 71 N N -4.177 114.522 118.700 -0.002 0.000 3.649 71 N HA 0.172 4.914 4.740 0.003 0.000 0.342 71 N C 0.012 175.524 175.510 0.004 0.000 1.609 71 N CA -0.251 52.799 53.050 0.000 0.000 0.692 71 N CB -0.062 38.426 38.487 0.001 0.000 2.712 71 N HN -0.264 nan 8.380 nan 0.000 0.598 72 D N -1.524 118.879 120.400 0.006 0.000 2.454 72 D HA 0.112 4.753 4.640 0.003 0.000 0.214 72 D C 0.275 176.583 176.300 0.012 0.000 1.088 72 D CA 0.352 54.358 54.000 0.009 0.000 0.855 72 D CB 0.378 41.181 40.800 0.006 0.000 1.025 72 D HN 0.428 nan 8.370 nan 0.000 0.502 73 E N 0.978 121.184 120.200 0.010 0.000 2.474 73 E HA 0.010 4.362 4.350 0.003 0.000 0.194 73 E C 0.761 177.371 176.600 0.016 0.000 1.041 73 E CA 0.015 56.422 56.400 0.012 0.000 0.874 73 E CB 0.331 30.036 29.700 0.007 0.000 0.914 73 E HN 0.149 nan 8.360 nan 0.000 0.498 74 S N 0.017 115.726 115.700 0.015 0.000 2.566 74 S HA 0.026 4.498 4.470 0.003 0.000 0.280 74 S C 1.311 175.929 174.600 0.030 0.000 1.343 74 S CA 0.068 58.276 58.200 0.015 0.000 1.036 74 S CB 1.150 64.353 63.200 0.005 0.000 0.866 74 S HN -0.058 nan 8.310 nan 0.000 0.526 75 T N 2.010 116.580 114.554 0.027 0.000 2.788 75 T HA -0.091 4.261 4.350 0.003 0.000 0.268 75 T C 1.874 176.638 174.700 0.106 0.000 1.044 75 T CA 1.298 63.433 62.100 0.058 0.000 1.139 75 T CB -0.455 68.430 68.868 0.029 0.000 0.867 75 T HN 0.492 nan 8.240 nan 0.000 0.454 76 V N 1.853 121.788 119.914 0.035 0.000 2.287 76 V HA -0.214 3.908 4.120 0.003 0.000 0.248 76 V C 2.914 179.100 176.094 0.154 0.000 1.053 76 V CA 1.799 64.120 62.300 0.035 0.000 1.027 76 V CB -1.272 30.504 31.823 -0.077 0.000 0.646 76 V HN 0.540 nan 8.190 nan 0.000 0.447 77 A N -0.211 122.665 122.820 0.092 0.000 1.883 77 A HA -0.263 4.058 4.320 0.003 0.000 0.217 77 A C 2.286 179.940 177.584 0.116 0.000 1.186 77 A CA 2.131 54.221 52.037 0.089 0.000 0.624 77 A CB -0.471 18.556 19.000 0.046 0.000 0.822 77 A HN 0.568 nan 8.150 nan 0.000 0.444 78 K N -2.059 118.412 120.400 0.117 0.000 2.147 78 K HA -0.193 4.128 4.320 0.003 0.000 0.205 78 K C 1.795 178.485 176.600 0.150 0.000 1.049 78 K CA 1.467 57.814 56.287 0.100 0.000 0.936 78 K CB -0.239 32.310 32.500 0.081 0.000 0.722 78 K HN 0.727 nan 8.250 nan 0.000 0.446 79 W N 1.728 123.072 121.300 0.075 0.000 2.379 79 W HA -0.127 4.534 4.660 0.002 0.000 0.307 79 W C 1.541 178.200 176.519 0.233 0.000 1.200 79 W CA 1.190 58.638 57.345 0.171 0.000 1.297 79 W CB -0.234 29.370 29.460 0.240 0.000 1.140 79 W HN -0.098 nan 8.180 nan 0.000 0.507 80 L N 0.457 121.926 121.223 0.411 0.000 2.042 80 L HA -0.233 4.109 4.340 0.003 0.000 0.210 80 L C 2.715 179.603 176.870 0.031 0.000 1.076 80 L CA 1.509 56.482 54.840 0.221 0.000 0.749 80 L CB -1.334 40.854 42.059 0.214 0.000 0.893 80 L HN 0.114 nan 8.230 nan 0.000 0.432 81 A N 0.063 122.894 122.820 0.019 0.000 1.902 81 A HA -0.274 4.048 4.320 0.003 0.000 0.217 81 A C 2.364 179.874 177.584 -0.124 0.000 1.181 81 A CA 2.016 54.031 52.037 -0.037 0.000 0.623 81 A CB -0.497 18.490 19.000 -0.021 0.000 0.818 81 A HN 0.358 nan 8.150 nan 0.000 0.443 82 K N -1.273 119.000 120.400 -0.211 0.000 2.360 82 K HA -0.163 4.159 4.320 0.003 0.000 0.201 82 K C 0.787 177.028 176.600 -0.599 0.000 1.046 82 K CA 1.328 57.379 56.287 -0.393 0.000 0.945 82 K CB -0.176 32.033 32.500 -0.486 0.000 0.750 82 K HN 0.676 nan 8.250 nan 0.000 0.464 83 H N 0.375 119.226 119.070 -0.364 0.000 2.592 83 H HA 0.147 4.706 4.556 0.005 0.000 0.279 83 H C -0.369 174.844 175.328 -0.191 0.000 1.089 83 H CA -0.140 55.697 56.048 -0.351 0.000 1.150 83 H CB 0.406 29.810 29.762 -0.597 0.000 1.575 83 H HN 0.220 nan 8.280 nan 0.000 0.547 84 N N 0.993 119.647 118.700 -0.077 0.000 2.727 84 N HA -0.172 4.570 4.740 0.003 0.000 0.251 84 N C 1.277 176.783 175.510 -0.007 0.000 1.040 84 N CA 0.956 53.983 53.050 -0.040 0.000 0.712 84 N CB -1.456 37.008 38.487 -0.039 0.000 0.912 84 N HN 0.783 nan 8.380 nan 0.000 0.545 85 G N -0.077 108.727 108.800 0.007 0.000 2.196 85 G HA2 -0.413 3.549 3.960 0.003 0.000 0.268 85 G HA3 -0.413 3.549 3.960 0.003 0.000 0.268 85 G C 0.217 175.144 174.900 0.045 0.000 0.975 85 G CA 0.738 45.855 45.100 0.028 0.000 0.648 85 G HN 0.697 nan 8.290 nan 0.000 0.538 86 R N 0.956 121.481 120.500 0.043 0.000 2.387 86 R HA 0.522 4.864 4.340 0.003 0.000 0.321 86 R C 0.965 177.328 176.300 0.105 0.000 1.174 86 R CA 0.338 56.474 56.100 0.059 0.000 1.002 86 R CB -0.380 29.944 30.300 0.041 0.000 1.028 86 R HN 0.550 nan 8.270 nan 0.000 0.482 87 A N 3.089 125.988 122.820 0.133 0.000 2.498 87 A HA 0.484 4.806 4.320 0.003 0.000 0.239 87 A C 0.392 178.148 177.584 0.287 0.000 1.068 87 A CA 0.610 52.744 52.037 0.161 0.000 0.766 87 A CB 0.659 19.704 19.000 0.076 0.000 1.003 87 A HN 0.917 nan 8.150 nan 0.000 0.497 88 G N -0.051 108.960 108.800 0.352 0.000 2.488 88 G HA2 0.466 4.428 3.960 0.003 0.000 0.301 88 G HA3 0.466 4.428 3.960 0.003 0.000 0.301 88 G C -0.989 174.140 174.900 0.381 0.000 1.339 88 G CA -1.090 44.262 45.100 0.420 0.000 0.803 88 G HN 0.767 nan 8.290 nan 0.000 0.482 89 L N 1.611 123.012 121.223 0.297 0.000 2.534 89 L HA 0.121 4.463 4.340 0.003 0.000 0.271 89 L C 1.604 178.532 176.870 0.098 0.000 1.178 89 L CA -0.374 54.578 54.840 0.187 0.000 0.907 89 L CB 0.557 42.699 42.059 0.138 0.000 1.164 89 L HN 0.772 nan 8.230 nan 0.000 0.482 90 H N 4.201 123.165 119.070 -0.177 0.000 2.379 90 H HA 0.122 4.679 4.556 0.002 0.000 0.308 90 H C 0.151 175.463 175.328 -0.026 0.000 1.047 90 H CA 0.826 56.650 56.048 -0.374 0.000 1.371 90 H CB 0.749 30.117 29.762 -0.656 0.000 1.449 90 H HN 0.806 nan 8.280 nan 0.000 0.564 94 W N 2.172 123.381 121.300 -0.151 0.000 2.429 94 W HA 0.597 5.260 4.660 0.004 0.000 0.314 94 W C 0.676 177.257 176.519 0.103 0.000 1.062 94 W CA -1.042 56.259 57.345 -0.072 0.000 1.211 94 W CB 1.207 30.481 29.460 -0.311 0.000 1.305 94 W HN 0.829 nan 8.180 nan 0.000 0.476 95 R N 2.593 123.298 120.500 0.340 0.000 2.438 95 R HA 0.422 4.764 4.340 0.003 0.000 0.287 95 R C -0.406 176.080 176.300 0.310 0.000 1.077 95 R CA -0.069 56.207 56.100 0.293 0.000 1.034 95 R CB 0.741 31.204 30.300 0.272 0.000 0.993 95 R HN 0.383 nan 8.270 nan 0.000 0.459 96 V N 0.535 120.581 119.914 0.219 0.000 2.914 96 V HA 0.284 4.406 4.120 0.003 0.000 0.314 96 V C 0.132 176.274 176.094 0.081 0.000 1.084 96 V CA -0.767 61.602 62.300 0.116 0.000 0.963 96 V CB 1.986 33.846 31.823 0.062 0.000 1.025 96 V HN 0.852 nan 8.190 nan 0.000 0.432 97 D N 1.139 121.557 120.400 0.031 0.000 2.137 97 D HA -0.030 4.612 4.640 0.003 0.000 0.202 97 D C 0.329 176.642 176.300 0.021 0.000 0.970 97 D CA 1.390 55.408 54.000 0.030 0.000 0.837 97 D CB 0.352 41.156 40.800 0.006 0.000 0.981 97 D HN 0.820 nan 8.370 nan 0.000 0.475 98 D N -0.212 120.187 120.400 -0.002 0.000 2.389 98 D HA 0.065 4.707 4.640 0.003 0.000 0.256 98 D C 0.811 177.104 176.300 -0.012 0.000 1.239 98 D CA -0.470 53.527 54.000 -0.005 0.000 0.925 98 D CB 0.467 41.258 40.800 -0.014 0.000 1.145 98 D HN 0.229 nan 8.370 nan 0.000 0.542 99 I N 2.821 123.392 120.570 0.002 0.000 2.286 99 I HA -0.228 3.944 4.170 0.003 0.000 0.248 99 I C 1.137 177.254 176.117 -0.000 0.000 1.115 99 I CA 1.249 62.552 61.300 0.005 0.000 1.392 99 I CB 0.392 38.400 38.000 0.013 0.000 1.065 99 I HN 0.314 nan 8.210 nan 0.000 0.418 100 D N 1.159 121.559 120.400 -0.000 0.000 2.097 100 D HA -0.192 4.450 4.640 0.003 0.000 0.195 100 D C 2.216 178.510 176.300 -0.009 0.000 0.989 100 D CA 1.653 55.653 54.000 -0.000 0.000 0.827 100 D CB -0.236 40.564 40.800 0.001 0.000 0.966 100 D HN 0.515 nan 8.370 nan 0.000 0.456 101 A N 0.844 123.653 122.820 -0.018 0.000 1.877 101 A HA -0.139 4.183 4.320 0.003 0.000 0.216 101 A C 2.596 180.154 177.584 -0.042 0.000 1.186 101 A CA 1.360 53.381 52.037 -0.028 0.000 0.620 101 A CB -0.810 18.170 19.000 -0.034 0.000 0.822 101 A HN 0.146 nan 8.150 nan 0.000 0.443 102 V N -0.071 119.806 119.914 -0.062 0.000 2.407 102 V HA -0.207 3.915 4.120 0.003 0.000 0.248 102 V C 2.750 178.820 176.094 -0.039 0.000 1.055 102 V CA 2.258 64.500 62.300 -0.097 0.000 1.049 102 V CB -0.783 30.939 31.823 -0.169 0.000 0.662 102 V HN 0.551 nan 8.190 nan 0.000 0.455 103 S N 0.207 115.901 115.700 -0.010 0.000 2.382 103 S HA -0.141 4.331 4.470 0.003 0.000 0.228 103 S C 2.234 176.836 174.600 0.003 0.000 1.027 103 S CA 1.330 59.535 58.200 0.010 0.000 0.991 103 S CB -0.435 62.775 63.200 0.016 0.000 0.823 103 S HN 0.654 nan 8.310 nan 0.000 0.469 104 A N 1.396 124.213 122.820 -0.005 0.000 1.877 104 A HA -0.119 4.203 4.320 0.003 0.000 0.216 104 A C 2.336 179.917 177.584 -0.005 0.000 1.186 104 A CA 2.078 54.112 52.037 -0.004 0.000 0.620 104 A CB -1.333 17.663 19.000 -0.007 0.000 0.822 104 A HN 0.478 nan 8.150 nan 0.000 0.443 105 T N 0.553 115.100 114.554 -0.012 0.000 2.777 105 T HA -0.059 4.292 4.350 0.003 0.000 0.266 105 T C 1.820 176.526 174.700 0.010 0.000 1.040 105 T CA 1.420 63.515 62.100 -0.008 0.000 1.141 105 T CB -0.388 68.463 68.868 -0.027 0.000 0.868 105 T HN 0.365 nan 8.240 nan 0.000 0.444 106 L N 0.374 121.610 121.223 0.021 0.000 2.017 106 L HA -0.083 4.259 4.340 0.003 0.000 0.208 106 L C 2.937 179.822 176.870 0.025 0.000 1.073 106 L CA 1.425 56.294 54.840 0.048 0.000 0.745 106 L CB -0.513 41.592 42.059 0.076 0.000 0.894 106 L HN 0.145 nan 8.230 nan 0.000 0.432 107 R N 0.179 120.685 120.500 0.009 0.000 2.096 107 R HA -0.157 4.185 4.340 0.003 0.000 0.235 107 R C 2.105 178.406 176.300 0.003 0.000 1.127 107 R CA 1.386 57.484 56.100 -0.003 0.000 0.968 107 R CB -0.268 30.027 30.300 -0.008 0.000 0.861 107 R HN 0.488 nan 8.270 nan 0.000 0.440 108 E N 0.210 120.413 120.200 0.006 0.000 2.268 108 E HA -0.137 4.215 4.350 0.003 0.000 0.195 108 E C 1.342 177.950 176.600 0.012 0.000 0.995 108 E CA 0.677 57.081 56.400 0.007 0.000 0.836 108 E CB 0.051 29.754 29.700 0.005 0.000 0.763 108 E HN 0.257 nan 8.360 nan 0.000 0.491 109 R N -0.273 120.238 120.500 0.018 0.000 2.356 109 R HA 0.110 4.451 4.340 0.003 0.000 0.234 109 R C 0.815 177.130 176.300 0.025 0.000 0.929 109 R CA 0.427 56.542 56.100 0.026 0.000 1.084 109 R CB 0.601 30.925 30.300 0.040 0.000 1.105 109 R HN 0.219 nan 8.270 nan 0.000 0.515 110 G N 0.575 109.384 108.800 0.015 0.000 2.159 110 G HA2 -0.256 3.705 3.960 0.003 0.000 0.256 110 G HA3 -0.256 3.705 3.960 0.003 0.000 0.256 110 G C 0.222 175.125 174.900 0.005 0.000 0.977 110 G CA -0.019 45.088 45.100 0.011 0.000 0.652 110 G HN 0.164 nan 8.290 nan 0.000 0.531 111 V N 1.048 120.965 119.914 0.004 0.000 2.649 111 V HA 0.404 4.526 4.120 0.003 0.000 0.292 111 V C 0.675 176.729 176.094 -0.068 0.000 1.055 111 V CA 0.016 62.310 62.300 -0.011 0.000 1.023 111 V CB 1.610 33.443 31.823 0.016 0.000 0.992 111 V HN 0.437 nan 8.190 nan 0.000 0.480 112 Q N 4.126 123.843 119.800 -0.139 0.000 2.271 112 Q HA 0.598 4.940 4.340 0.003 0.000 0.258 112 Q C -1.071 174.634 176.000 -0.492 0.000 0.936 112 Q CA -0.440 55.160 55.803 -0.339 0.000 0.909 112 Q CB 2.083 30.549 28.738 -0.454 0.000 1.253 112 Q HN 0.578 nan 8.270 nan 0.000 0.440 113 L N 2.338 123.327 121.223 -0.390 0.000 2.352 113 L HA 0.279 4.621 4.340 0.003 0.000 0.269 113 L C 1.124 177.838 176.870 -0.261 0.000 1.034 113 L CA -0.566 54.124 54.840 -0.249 0.000 0.806 113 L CB 0.988 42.995 42.059 -0.088 0.000 1.244 113 L HN 0.615 nan 8.230 nan 0.000 0.447 114 L N 0.872 122.027 121.223 -0.114 0.000 2.023 114 L HA -0.032 4.310 4.340 0.003 0.000 0.205 114 L C 0.072 176.867 176.870 -0.126 0.000 1.073 114 L CA 1.525 56.303 54.840 -0.105 0.000 0.745 114 L CB 0.083 41.928 42.059 -0.357 0.000 0.900 114 L HN 0.434 nan 8.230 nan 0.000 0.435 115 Y N 0.221 120.587 120.300 0.109 0.000 2.334 115 Y HA 0.167 4.719 4.550 0.003 0.000 0.328 115 Y C 1.258 177.183 175.900 0.042 0.000 1.130 115 Y CA -1.244 56.901 58.100 0.076 0.000 1.163 115 Y CB 0.468 38.976 38.460 0.081 0.000 1.207 115 Y HN 0.013 nan 8.280 nan 0.000 0.471 116 D N 0.416 120.939 120.400 0.205 0.000 2.144 116 D HA -0.077 4.565 4.640 0.003 0.000 0.200 116 D C 0.083 176.440 176.300 0.095 0.000 0.978 116 D CA 1.512 55.578 54.000 0.110 0.000 0.833 116 D CB 0.390 41.239 40.800 0.082 0.000 0.961 116 D HN 0.500 nan 8.370 nan 0.000 0.470 117 E N -0.201 120.063 120.200 0.108 0.000 2.288 117 E HA 0.378 4.730 4.350 0.003 0.000 0.268 117 E C -2.493 174.153 176.600 0.076 0.000 0.885 117 E CA -2.258 54.182 56.400 0.066 0.000 0.767 117 E CB 1.840 31.557 29.700 0.028 0.000 1.220 117 E HN -0.138 nan 8.360 nan 0.000 0.427 118 P HA -0.010 nan 4.420 nan 0.000 0.265 118 P C -0.312 176.974 177.300 -0.022 0.000 1.187 118 P CA 0.411 63.539 63.100 0.047 0.000 0.766 118 P CB 0.643 32.355 31.700 0.021 0.000 0.820 119 K N 2.809 123.176 120.400 -0.055 0.000 2.211 119 K HA 0.447 4.769 4.320 0.003 0.000 0.237 119 K C -0.782 175.772 176.600 -0.076 0.000 1.002 119 K CA -0.854 55.334 56.287 -0.165 0.000 0.885 119 K CB 0.699 32.943 32.500 -0.427 0.000 1.136 119 K HN 0.312 nan 8.250 nan 0.000 0.448 120 L N 2.195 123.373 121.223 -0.075 0.000 2.265 120 L HA 0.343 4.685 4.340 0.003 0.000 0.288 120 L C 0.621 177.479 176.870 -0.020 0.000 1.058 120 L CA -0.506 54.308 54.840 -0.043 0.000 0.809 120 L CB 1.403 43.440 42.059 -0.037 0.000 1.179 120 L HN 0.791 nan 8.230 nan 0.000 0.429 121 G N 1.008 109.799 108.800 -0.016 0.000 2.477 121 G HA2 0.270 4.232 3.960 0.003 0.000 0.304 121 G HA3 0.270 4.232 3.960 0.003 0.000 0.304 121 G C -0.321 174.581 174.900 0.003 0.000 1.175 121 G CA -0.392 44.716 45.100 0.013 0.000 0.907 121 G HN 0.406 nan 8.290 nan 0.000 0.509 122 T N -0.694 113.878 114.554 0.029 0.000 2.829 122 T HA 0.414 4.766 4.350 0.003 0.000 0.293 122 T C 1.463 176.164 174.700 0.001 0.000 0.970 122 T CA 1.839 63.965 62.100 0.044 0.000 1.168 122 T CB -0.197 68.718 68.868 0.078 0.000 0.911 122 T HN 1.859 nan 8.240 nan 0.000 0.535 123 G N 2.912 111.711 108.800 -0.001 0.000 2.255 123 G HA2 0.061 4.022 3.960 0.003 0.000 0.196 123 G HA3 0.061 4.022 3.960 0.003 0.000 0.196 123 G C 0.999 175.849 174.900 -0.082 0.000 0.998 123 G CA 0.356 45.380 45.100 -0.126 0.000 0.656 123 G HN 1.969 nan 8.290 nan 0.000 0.490 124 G N -0.506 108.263 108.800 -0.051 0.000 2.176 124 G HA2 -0.260 3.702 3.960 0.003 0.000 0.232 124 G HA3 -0.260 3.702 3.960 0.003 0.000 0.232 124 G C 0.061 174.920 174.900 -0.069 0.000 0.986 124 G CA 0.576 45.653 45.100 -0.039 0.000 0.643 124 G HN 0.907 nan 8.290 nan 0.000 0.522 125 N N 0.215 118.836 118.700 -0.130 0.000 2.483 125 N HA 0.425 5.167 4.740 0.003 0.000 0.269 125 N C 0.210 175.658 175.510 -0.103 0.000 1.209 125 N CA -0.381 52.562 53.050 -0.178 0.000 0.969 125 N CB 0.486 38.774 38.487 -0.332 0.000 1.173 125 N HN 0.230 nan 8.380 nan 0.000 0.475 126 R N 1.596 122.045 120.500 -0.086 0.000 2.297 126 R HA 0.492 4.834 4.340 0.003 0.000 0.308 126 R C -0.110 176.157 176.300 -0.054 0.000 1.029 126 R CA -0.270 55.800 56.100 -0.050 0.000 0.929 126 R CB 0.669 30.953 30.300 -0.027 0.000 1.046 126 R HN 0.569 nan 8.270 nan 0.000 0.461 127 I N -1.459 119.091 120.570 -0.034 0.000 3.095 127 I HA 0.632 4.804 4.170 0.003 0.000 0.310 127 I C -1.104 175.028 176.117 0.024 0.000 1.196 127 I CA -1.053 60.209 61.300 -0.063 0.000 0.985 127 I CB 2.828 40.760 38.000 -0.113 0.000 1.250 127 I HN 0.410 nan 8.210 nan 0.000 0.446 128 N N 0.963 119.595 118.700 -0.113 0.000 2.927 128 N HA 0.625 5.367 4.740 0.003 0.000 0.248 128 N C -1.974 173.316 175.510 -0.366 0.000 1.443 128 N CA -0.345 52.716 53.050 0.019 0.000 0.870 128 N CB 2.205 40.742 38.487 0.084 0.000 1.444 128 N HN 0.657 nan 8.380 nan 0.000 0.519 132 P HA -0.213 nan 4.420 nan 0.000 0.216 132 P C 1.003 178.313 177.300 0.017 0.000 1.157 132 P CA 1.740 64.842 63.100 0.003 0.000 0.880 132 P CB 0.252 31.936 31.700 -0.028 0.000 0.791 133 K N -0.851 119.569 120.400 0.034 0.000 2.147 133 K HA -0.047 4.275 4.320 0.003 0.000 0.205 133 K C 2.119 178.741 176.600 0.036 0.000 1.049 133 K CA 1.380 57.687 56.287 0.033 0.000 0.936 133 K CB -0.428 32.096 32.500 0.039 0.000 0.722 133 K HN 0.087 nan 8.250 nan 0.000 0.446 134 S N 0.053 115.783 115.700 0.050 0.000 2.453 134 S HA -0.044 4.427 4.470 0.003 0.000 0.231 134 S C 1.744 176.345 174.600 0.002 0.000 1.005 134 S CA 1.033 59.250 58.200 0.028 0.000 0.949 134 S CB 0.222 63.433 63.200 0.018 0.000 0.774 134 S HN 0.547 nan 8.310 nan 0.000 0.510 135 G N 0.483 109.273 108.800 -0.017 0.000 3.088 135 G HA2 0.122 4.084 3.960 0.003 0.000 0.217 135 G HA3 0.122 4.084 3.960 0.003 0.000 0.217 135 G C -0.077 174.807 174.900 -0.027 0.000 1.159 135 G CA -0.393 44.670 45.100 -0.063 0.000 0.760 135 G HN 0.165 nan 8.290 nan 0.000 0.550 136 K N -0.503 119.897 120.400 -0.000 0.000 3.239 136 K HA -0.184 4.137 4.320 0.003 0.000 0.270 136 K C 1.313 177.918 176.600 0.010 0.000 1.049 136 K CA 0.914 57.208 56.287 0.012 0.000 0.769 136 K CB -1.996 30.518 32.500 0.024 0.000 1.305 136 K HN 1.294 nan 8.250 nan 0.000 0.469 137 G N -2.049 106.754 108.800 0.005 0.000 2.217 137 G HA2 -0.301 3.660 3.960 0.003 0.000 0.246 137 G HA3 -0.301 3.660 3.960 0.003 0.000 0.246 137 G C 0.031 174.935 174.900 0.007 0.000 0.990 137 G CA 0.151 45.256 45.100 0.009 0.000 0.627 137 G HN 0.747 nan 8.290 nan 0.000 0.522 138 V N 1.538 121.445 119.914 -0.012 0.000 2.628 138 V HA 0.763 4.884 4.120 0.003 0.000 0.306 138 V C 0.373 176.434 176.094 -0.055 0.000 1.045 138 V CA -1.015 61.271 62.300 -0.024 0.000 0.905 138 V CB 1.765 33.569 31.823 -0.031 0.000 0.997 138 V HN 0.468 nan 8.190 nan 0.000 0.436 139 L N 7.234 128.430 121.223 -0.045 0.000 2.315 139 L HA 0.506 4.848 4.340 0.003 0.000 0.283 139 L C -0.765 176.078 176.870 -0.045 0.000 1.089 139 L CA -0.131 54.682 54.840 -0.045 0.000 0.833 139 L CB 0.616 42.624 42.059 -0.085 0.000 1.170 139 L HN 0.625 nan 8.230 nan 0.000 0.442 140 I N 5.123 125.618 120.570 -0.125 0.000 2.389 140 I HA 0.292 4.464 4.170 0.003 0.000 0.288 140 I C -0.066 175.910 176.117 -0.236 0.000 0.999 140 I CA -0.460 60.639 61.300 -0.335 0.000 1.129 140 I CB 1.961 39.531 38.000 -0.718 0.000 1.288 140 I HN 0.591 nan 8.210 nan 0.000 0.444 141 E N 7.201 127.250 120.200 -0.252 0.000 2.242 141 E HA 0.568 4.919 4.350 0.003 0.000 0.275 141 E C -1.454 174.956 176.600 -0.316 0.000 1.002 141 E CA -0.645 55.477 56.400 -0.462 0.000 0.841 141 E CB 1.506 30.868 29.700 -0.564 0.000 1.109 141 E HN 0.520 nan 8.360 nan 0.000 0.394 142 L N 2.721 123.781 121.223 -0.271 0.000 2.317 142 L HA 0.474 4.816 4.340 0.003 0.000 0.281 142 L C 0.010 176.831 176.870 -0.081 0.000 1.024 142 L CA -0.599 54.221 54.840 -0.032 0.000 0.810 142 L CB 1.991 44.076 42.059 0.044 0.000 1.240 142 L HN 0.537 nan 8.230 nan 0.000 0.427 143 T N 2.444 117.003 114.554 0.008 0.000 2.952 143 T HA 0.297 4.648 4.350 0.003 0.000 0.305 143 T C -1.400 173.290 174.700 -0.016 0.000 1.064 143 T CA -0.459 61.612 62.100 -0.047 0.000 1.008 143 T CB 1.772 70.601 68.868 -0.065 0.000 1.078 143 T HN 0.649 nan 8.240 nan 0.000 0.459 144 Q N 3.639 123.397 119.800 -0.070 0.000 2.323 144 Q HA 0.408 4.750 4.340 0.003 0.000 0.271 144 Q C -1.471 174.483 176.000 -0.077 0.000 1.048 144 Q CA -0.664 55.136 55.803 -0.005 0.000 0.792 144 Q CB 1.408 30.160 28.738 0.022 0.000 1.280 144 Q HN 0.717 nan 8.270 nan 0.000 0.441 145 Y N 2.682 122.990 120.300 0.014 0.000 2.326 145 Y HA 0.270 4.819 4.550 -0.001 0.000 0.333 145 Y C -1.737 174.161 175.900 -0.003 0.000 1.240 145 Y CA -1.515 56.586 58.100 0.002 0.000 1.365 145 Y CB 0.142 38.599 38.460 -0.005 0.000 1.289 145 Y HN 0.545 nan 8.280 nan 0.000 0.548 146 P HA -0.024 nan 4.420 nan 0.000 0.265 146 P C -0.783 176.563 177.300 0.075 0.000 1.187 146 P CA 0.458 63.604 63.100 0.078 0.000 0.766 146 P CB 0.416 32.155 31.700 0.065 0.000 0.820 147 K N 0.000 120.427 120.400 0.046 0.000 2.780 147 K HA 0.000 4.322 4.320 0.003 0.000 0.191 147 K CA 0.000 56.306 56.287 0.032 0.000 0.838 147 K CB 0.000 32.516 32.500 0.026 0.000 1.064 147 K HN 0.000 nan 8.250 nan 0.000 0.543