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 1g0g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TAFRTGTWDA 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 0.000 175.746 176.300 -0.923 0.000 1.140 1 M CA 0.000 54.755 55.300 -0.909 0.000 0.988 1 M CB 0.000 31.657 32.600 -1.571 0.000 1.302 2 N N 1.843 120.099 118.700 -0.741 0.000 2.934 2 N HA 0.467 5.206 4.740 -0.001 0.000 0.253 2 N C -0.097 175.259 175.510 -0.256 0.000 1.466 2 N CA -0.696 52.138 53.050 -0.360 0.000 0.858 2 N CB 0.359 38.797 38.487 -0.082 0.000 1.459 2 N HN 0.645 nan 8.380 nan 0.000 0.532 3 I N -0.239 120.294 120.570 -0.062 0.000 2.194 3 I HA -0.116 4.053 4.170 -0.001 0.000 0.246 3 I C 1.132 177.100 176.117 -0.248 0.000 1.093 3 I CA 1.576 62.786 61.300 -0.151 0.000 1.355 3 I CB -0.489 37.388 38.000 -0.205 0.000 1.046 3 I HN 0.610 nan 8.210 nan 0.000 0.413 4 F N 0.813 120.683 119.950 -0.134 0.000 2.113 4 F HA -0.150 4.376 4.527 -0.001 0.000 0.297 4 F C 2.521 178.361 175.800 0.066 0.000 1.103 4 F CA 1.821 59.783 58.000 -0.062 0.000 1.248 4 F CB -0.778 38.157 39.000 -0.109 0.000 0.999 4 F HN 0.094 nan 8.300 nan 0.000 0.475 5 E N -0.123 120.149 120.200 0.120 0.000 2.110 5 E HA -0.254 4.096 4.350 -0.001 0.000 0.193 5 E C 2.201 178.756 176.600 -0.076 0.000 0.988 5 E CA 1.264 57.664 56.400 0.001 0.000 0.804 5 E CB -0.279 29.344 29.700 -0.129 0.000 0.745 5 E HN 0.419 nan 8.360 nan 0.000 0.458 6 M N 0.691 120.170 119.600 -0.202 0.000 2.067 6 M HA -0.191 4.289 4.480 -0.001 0.000 0.260 6 M C 2.102 178.342 176.300 -0.100 0.000 1.069 6 M CA 1.564 56.681 55.300 -0.304 0.000 1.117 6 M CB -0.012 32.364 32.600 -0.373 0.000 1.334 6 M HN 0.125 nan 8.290 nan 0.000 0.407 7 L N -0.262 120.922 121.223 -0.066 0.000 2.201 7 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 7 L C 2.580 179.416 176.870 -0.056 0.000 1.105 7 L CA 0.960 55.757 54.840 -0.072 0.000 0.775 7 L CB -0.564 41.376 42.059 -0.198 0.000 0.913 7 L HN 0.349 nan 8.230 nan 0.000 0.440 8 R N 0.746 121.251 120.500 0.009 0.000 2.115 8 R HA -0.122 4.218 4.340 -0.001 0.000 0.230 8 R C 1.978 178.257 176.300 -0.035 0.000 1.111 8 R CA 1.464 57.512 56.100 -0.087 0.000 0.976 8 R CB -0.364 29.936 30.300 0.000 0.000 0.870 8 R HN 0.275 nan 8.270 nan 0.000 0.445 9 I N 0.307 120.895 120.570 0.029 0.000 2.286 9 I HA -0.196 3.974 4.170 -0.001 0.000 0.245 9 I C 1.366 177.535 176.117 0.087 0.000 1.104 9 I CA 1.345 62.691 61.300 0.077 0.000 1.397 9 I CB -0.194 37.911 38.000 0.174 0.000 1.072 9 I HN 0.176 nan 8.210 nan 0.000 0.417 10 D N 0.414 120.887 120.400 0.122 0.000 2.183 10 D HA -0.128 4.512 4.640 -0.001 0.000 0.203 10 D C 2.009 178.358 176.300 0.080 0.000 0.969 10 D CA 1.066 55.141 54.000 0.124 0.000 0.842 10 D CB -0.006 40.902 40.800 0.180 0.000 0.957 10 D HN 0.335 nan 8.370 nan 0.000 0.484 11 E N -0.046 120.177 120.200 0.039 0.000 2.389 11 E HA 0.217 4.566 4.350 -0.001 0.000 0.199 11 E C 1.356 177.962 176.600 0.009 0.000 0.978 11 E CA 0.435 56.870 56.400 0.058 0.000 0.912 11 E CB 0.808 30.545 29.700 0.063 0.000 0.907 11 E HN 0.182 nan 8.360 nan 0.000 0.494 12 G N 1.638 110.412 108.800 -0.043 0.000 2.750 12 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.228 12 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.228 12 G C -0.897 173.943 174.900 -0.100 0.000 1.367 12 G CA -0.089 44.968 45.100 -0.073 0.000 0.871 12 G HN 0.188 nan 8.290 nan 0.000 0.560 13 L N -0.290 120.872 121.223 -0.103 0.000 2.438 13 L HA 0.891 5.230 4.340 -0.001 0.000 0.270 13 L C -0.123 176.692 176.870 -0.092 0.000 0.972 13 L CA -0.650 54.140 54.840 -0.084 0.000 0.831 13 L CB 1.835 43.852 42.059 -0.070 0.000 1.273 13 L HN 0.801 nan 8.230 nan 0.000 0.405 14 R N 5.058 125.521 120.500 -0.060 0.000 2.538 14 R HA 0.477 4.816 4.340 -0.001 0.000 0.292 14 R C 0.044 176.383 176.300 0.065 0.000 1.008 14 R CA -0.636 55.423 56.100 -0.067 0.000 0.896 14 R CB 1.819 31.939 30.300 -0.300 0.000 1.187 14 R HN 0.739 nan 8.270 nan 0.000 0.440 15 L N 1.576 122.827 121.223 0.047 0.000 2.591 15 L HA 0.145 4.484 4.340 -0.001 0.000 0.228 15 L C 0.468 177.391 176.870 0.088 0.000 1.133 15 L CA 0.441 55.321 54.840 0.065 0.000 0.880 15 L CB -0.182 41.898 42.059 0.035 0.000 1.033 15 L HN 0.307 nan 8.230 nan 0.000 0.450 16 K N 0.636 121.108 120.400 0.120 0.000 2.328 16 K HA 0.434 4.754 4.320 -0.001 0.000 0.246 16 K C -0.384 176.350 176.600 0.223 0.000 0.955 16 K CA -0.591 55.773 56.287 0.129 0.000 0.817 16 K CB 1.290 33.847 32.500 0.095 0.000 1.208 16 K HN -0.121 nan 8.250 nan 0.000 0.432 17 I N 4.747 125.419 120.570 0.170 0.000 2.845 17 I HA -0.008 4.161 4.170 -0.001 0.000 0.296 17 I C -0.154 176.140 176.117 0.295 0.000 1.216 17 I CA 0.625 62.032 61.300 0.179 0.000 1.438 17 I CB -0.151 37.892 38.000 0.070 0.000 1.342 17 I HN 0.711 nan 8.210 nan 0.000 0.577 18 Y N 4.251 124.659 120.300 0.180 0.000 2.689 18 Y HA 0.622 5.171 4.550 -0.001 0.000 0.333 18 Y C -1.267 174.727 175.900 0.156 0.000 1.190 18 Y CA -1.525 56.668 58.100 0.154 0.000 1.063 18 Y CB 1.004 39.518 38.460 0.089 0.000 1.294 18 Y HN 0.244 nan 8.280 nan 0.000 0.466 19 K N 2.180 122.663 120.400 0.138 0.000 2.185 19 K HA 0.221 4.540 4.320 -0.001 0.000 0.269 19 K C -0.989 175.640 176.600 0.048 0.000 0.987 19 K CA -0.836 55.407 56.287 -0.073 0.000 0.865 19 K CB 1.286 33.707 32.500 -0.132 0.000 1.090 19 K HN 0.839 nan 8.250 nan 0.000 0.450 20 D N 0.617 120.980 120.400 -0.063 0.000 2.398 20 D HA -0.073 4.566 4.640 -0.001 0.000 0.264 20 D C 1.190 177.492 176.300 0.003 0.000 1.263 20 D CA -0.174 53.863 54.000 0.061 0.000 1.037 20 D CB 0.001 40.836 40.800 0.059 0.000 1.101 20 D HN 0.559 nan 8.370 nan 0.000 0.551 21 T N -3.030 111.539 114.554 0.025 0.000 2.929 21 T HA -0.141 4.208 4.350 -0.001 0.000 0.271 21 T C 1.042 175.683 174.700 -0.099 0.000 1.085 21 T CA 0.945 63.035 62.100 -0.016 0.000 1.125 21 T CB -0.253 68.624 68.868 0.016 0.000 0.874 21 T HN 0.409 nan 8.240 nan 0.000 0.494 22 E N 0.847 120.930 120.200 -0.196 0.000 2.479 22 E HA 0.251 4.600 4.350 -0.001 0.000 0.193 22 E C 1.563 177.781 176.600 -0.637 0.000 1.049 22 E CA 0.516 56.677 56.400 -0.398 0.000 0.870 22 E CB 0.160 29.561 29.700 -0.497 0.000 0.944 22 E HN 0.744 nan 8.360 nan 0.000 0.492 23 G N 1.268 109.793 108.800 -0.457 0.000 2.132 23 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.234 23 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.234 23 G C -0.118 174.507 174.900 -0.459 0.000 0.989 23 G CA 0.001 44.859 45.100 -0.403 0.000 0.676 23 G HN 0.294 nan 8.290 nan 0.000 0.522 24 Y N -0.732 119.444 120.300 -0.206 0.000 2.320 24 Y HA 0.555 5.105 4.550 -0.001 0.000 0.324 24 Y C 1.032 176.752 175.900 -0.299 0.000 1.190 24 Y CA -1.403 56.547 58.100 -0.250 0.000 1.215 24 Y CB 0.807 39.190 38.460 -0.128 0.000 1.221 24 Y HN 0.164 nan 8.280 nan 0.000 0.486 25 Y N 1.884 122.235 120.300 0.084 0.000 2.632 25 Y HA 0.098 4.647 4.550 -0.001 0.000 0.329 25 Y C 0.504 176.319 175.900 -0.141 0.000 1.174 25 Y CA 0.483 58.551 58.100 -0.054 0.000 1.469 25 Y CB 0.398 38.849 38.460 -0.015 0.000 1.242 25 Y HN 0.563 nan 8.280 nan 0.000 0.540 26 T N 4.588 119.033 114.554 -0.182 0.000 2.841 26 T HA 0.679 5.029 4.350 -0.001 0.000 0.296 26 T C -1.348 173.141 174.700 -0.351 0.000 1.166 26 T CA -0.730 61.172 62.100 -0.330 0.000 1.007 26 T CB 2.131 70.618 68.868 -0.635 0.000 1.253 26 T HN 0.535 nan 8.240 nan 0.000 0.511 27 I N -0.711 119.845 120.570 -0.025 0.000 3.066 27 I HA 0.569 4.738 4.170 -0.001 0.000 0.307 27 I C 0.538 176.855 176.117 0.333 0.000 1.366 27 I CA 0.405 61.844 61.300 0.231 0.000 0.972 27 I CB 1.556 39.657 38.000 0.168 0.000 1.307 27 I HN 0.930 nan 8.210 nan 0.000 0.470 28 G N 4.158 113.139 108.800 0.302 0.000 2.556 28 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.283 28 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.283 28 G C -0.095 174.906 174.900 0.167 0.000 1.177 28 G CA 0.402 45.614 45.100 0.187 0.000 0.978 28 G HN 0.760 nan 8.290 nan 0.000 0.554 29 I N 2.723 123.349 120.570 0.092 0.000 2.325 29 I HA 0.475 4.644 4.170 -0.001 0.000 0.285 29 I C 1.401 177.631 176.117 0.188 0.000 1.128 29 I CA 0.898 62.169 61.300 -0.048 0.000 1.261 29 I CB 0.232 37.884 38.000 -0.580 0.000 1.529 29 I HN 1.778 nan 8.210 nan 0.000 0.557 30 G N 2.789 111.774 108.800 0.308 0.000 2.160 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.251 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.251 30 G C 0.225 175.287 174.900 0.269 0.000 1.008 30 G CA 0.011 45.335 45.100 0.373 0.000 0.724 30 G HN 0.729 nan 8.290 nan 0.000 0.514 31 H N -0.196 118.973 119.070 0.165 0.000 3.004 31 H HA 0.499 5.054 4.556 -0.001 0.000 0.267 31 H C 0.793 176.124 175.328 0.005 0.000 1.165 31 H CA -0.702 55.388 56.048 0.069 0.000 1.450 31 H CB 0.258 30.079 29.762 0.099 0.000 1.488 31 H HN 0.390 nan 8.280 nan 0.000 0.478 32 L N 5.595 126.567 121.223 -0.418 0.000 2.513 32 L HA 0.021 4.361 4.340 -0.001 0.000 0.272 32 L C -0.118 176.582 176.870 -0.284 0.000 1.187 32 L CA 0.528 55.200 54.840 -0.280 0.000 0.895 32 L CB 0.250 42.166 42.059 -0.238 0.000 1.147 32 L HN 0.853 nan 8.230 nan 0.000 0.483 33 L N 3.093 124.268 121.223 -0.081 0.000 2.200 33 L HA 0.252 4.591 4.340 -0.001 0.000 0.200 33 L C 0.833 177.688 176.870 -0.026 0.000 1.072 33 L CA 0.754 55.594 54.840 0.000 0.000 0.787 33 L CB -0.035 42.070 42.059 0.076 0.000 0.957 33 L HN 0.794 nan 8.230 nan 0.000 0.459 34 T N -1.921 112.625 114.554 -0.013 0.000 2.886 34 T HA 0.213 4.563 4.350 -0.001 0.000 0.330 34 T C -0.346 174.292 174.700 -0.103 0.000 1.488 34 T CA -0.627 61.445 62.100 -0.045 0.000 1.054 34 T CB 1.650 70.532 68.868 0.023 0.000 1.348 34 T HN -0.019 nan 8.240 nan 0.000 0.489 35 K N 0.998 121.252 120.400 -0.245 0.000 2.379 35 K HA 0.201 4.520 4.320 -0.001 0.000 0.194 35 K C 0.985 177.532 176.600 -0.087 0.000 1.031 35 K CA -0.026 55.972 56.287 -0.482 0.000 1.037 35 K CB 0.315 32.381 32.500 -0.724 0.000 0.824 35 K HN 0.499 nan 8.250 nan 0.000 0.516 36 S N 1.699 117.401 115.700 0.003 0.000 2.568 36 S HA 0.066 4.535 4.470 -0.001 0.000 0.282 36 S C -1.757 172.957 174.600 0.189 0.000 1.338 36 S CA -1.267 56.980 58.200 0.079 0.000 1.045 36 S CB 0.716 63.950 63.200 0.058 0.000 0.873 36 S HN -0.086 nan 8.310 nan 0.000 0.516 37 P HA 0.042 nan 4.420 nan 0.000 0.223 37 P C 0.268 177.755 177.300 0.311 0.000 1.151 37 P CA 0.450 63.664 63.100 0.191 0.000 0.787 37 P CB -0.046 31.721 31.700 0.113 0.000 0.788 38 S N -0.077 115.753 115.700 0.216 0.000 2.499 38 S HA 0.144 4.613 4.470 -0.001 0.000 0.275 38 S C 1.087 175.679 174.600 -0.012 0.000 1.257 38 S CA -0.677 57.597 58.200 0.125 0.000 1.050 38 S CB 0.044 63.274 63.200 0.050 0.000 0.937 38 S HN -0.152 nan 8.310 nan 0.000 0.490 39 L N 5.976 127.110 121.223 -0.149 0.000 2.141 39 L HA -0.003 4.336 4.340 -0.001 0.000 0.209 39 L C 1.923 178.618 176.870 -0.290 0.000 1.094 39 L CA 1.755 56.309 54.840 -0.477 0.000 0.763 39 L CB -0.726 41.156 42.059 -0.295 0.000 0.908 39 L HN 0.719 nan 8.230 nan 0.000 0.437 40 N N 0.014 118.630 118.700 -0.141 0.000 2.142 40 N HA -0.114 4.626 4.740 -0.001 0.000 0.186 40 N C 1.833 177.293 175.510 -0.084 0.000 1.023 40 N CA 1.395 54.389 53.050 -0.094 0.000 0.852 40 N CB -0.307 38.151 38.487 -0.049 0.000 0.998 40 N HN 0.474 nan 8.380 nan 0.000 0.424 41 A N 1.402 124.182 122.820 -0.067 0.000 1.940 41 A HA 0.000 4.320 4.320 -0.001 0.000 0.219 41 A C 2.419 179.967 177.584 -0.060 0.000 1.176 41 A CA 1.833 53.845 52.037 -0.041 0.000 0.631 41 A CB -0.657 18.339 19.000 -0.007 0.000 0.814 41 A HN 0.334 nan 8.150 nan 0.000 0.446 42 A N -0.310 122.431 122.820 -0.131 0.000 1.898 42 A HA -0.138 4.181 4.320 -0.001 0.000 0.216 42 A C 2.115 179.631 177.584 -0.112 0.000 1.181 42 A CA 1.798 53.746 52.037 -0.148 0.000 0.620 42 A CB -0.399 18.352 19.000 -0.415 0.000 0.819 42 A HN 0.526 nan 8.150 nan 0.000 0.442 43 K N -0.362 119.957 120.400 -0.135 0.000 2.097 43 K HA -0.104 4.215 4.320 -0.001 0.000 0.205 43 K C 2.451 179.023 176.600 -0.045 0.000 1.050 43 K CA 1.337 57.575 56.287 -0.082 0.000 0.938 43 K CB -0.174 32.278 32.500 -0.080 0.000 0.718 43 K HN 0.486 nan 8.250 nan 0.000 0.442 44 S N 0.964 116.638 115.700 -0.043 0.000 2.368 44 S HA -0.149 4.321 4.470 -0.001 0.000 0.225 44 S C 1.783 176.376 174.600 -0.012 0.000 1.030 44 S CA 1.163 59.348 58.200 -0.024 0.000 0.999 44 S CB -0.078 63.109 63.200 -0.021 0.000 0.844 44 S HN 0.191 nan 8.310 nan 0.000 0.459 45 E N 0.824 121.020 120.200 -0.008 0.000 2.106 45 E HA -0.072 4.277 4.350 -0.001 0.000 0.192 45 E C 2.071 178.686 176.600 0.025 0.000 0.984 45 E CA 0.749 57.157 56.400 0.013 0.000 0.806 45 E CB -0.586 29.128 29.700 0.023 0.000 0.750 45 E HN 0.489 nan 8.360 nan 0.000 0.458 46 L N 2.028 123.261 121.223 0.016 0.000 2.017 46 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 46 L C 1.533 178.405 176.870 0.003 0.000 1.073 46 L CA 1.963 56.814 54.840 0.018 0.000 0.745 46 L CB -0.582 41.483 42.059 0.009 0.000 0.894 46 L HN -0.096 nan 8.230 nan 0.000 0.432 47 D N -0.325 120.073 120.400 -0.003 0.000 2.117 47 D HA -0.236 4.403 4.640 -0.001 0.000 0.197 47 D C 2.146 178.445 176.300 -0.003 0.000 0.987 47 D CA 1.512 55.509 54.000 -0.005 0.000 0.829 47 D CB -0.109 40.687 40.800 -0.007 0.000 0.961 47 D HN 0.429 nan 8.370 nan 0.000 0.460 48 K N 0.594 120.994 120.400 0.001 0.000 2.097 48 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 48 K C 1.913 178.516 176.600 0.004 0.000 1.049 48 K CA 1.297 57.586 56.287 0.003 0.000 0.933 48 K CB -0.003 32.501 32.500 0.007 0.000 0.717 48 K HN 0.034 nan 8.250 nan 0.000 0.442 49 A N 0.833 123.656 122.820 0.004 0.000 1.929 49 A HA -0.038 4.282 4.320 -0.001 0.000 0.216 49 A C 1.916 179.483 177.584 -0.029 0.000 1.176 49 A CA 0.950 52.980 52.037 -0.010 0.000 0.628 49 A CB -0.208 18.778 19.000 -0.023 0.000 0.816 49 A HN 0.291 nan 8.150 nan 0.000 0.444 50 I N -1.486 119.070 120.570 -0.024 0.000 3.035 50 I HA 0.121 4.290 4.170 -0.001 0.000 0.271 50 I C 1.740 177.850 176.117 -0.010 0.000 1.190 50 I CA 1.388 62.676 61.300 -0.021 0.000 1.472 50 I CB -1.307 36.684 38.000 -0.016 0.000 1.116 50 I HN 0.513 nan 8.210 nan 0.000 0.443 51 G N 2.838 111.634 108.800 -0.007 0.000 2.142 51 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.225 51 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.225 51 G C 0.328 175.226 174.900 -0.003 0.000 1.015 51 G CA 0.387 45.484 45.100 -0.004 0.000 0.716 51 G HN 0.607 nan 8.290 nan 0.000 0.508 52 R N -2.034 118.464 120.500 -0.004 0.000 2.728 52 R HA 0.456 4.795 4.340 -0.001 0.000 0.274 52 R C -1.188 175.110 176.300 -0.003 0.000 1.030 52 R CA -0.912 55.186 56.100 -0.003 0.000 0.876 52 R CB 0.132 30.431 30.300 -0.002 0.000 1.259 52 R HN 0.027 nan 8.270 nan 0.000 0.468 53 N N 0.611 119.309 118.700 -0.003 0.000 2.402 53 N HA 0.046 4.785 4.740 -0.001 0.000 0.259 53 N C 0.692 176.200 175.510 -0.003 0.000 1.167 53 N CA 0.366 53.413 53.050 -0.004 0.000 0.949 53 N CB 1.287 39.772 38.487 -0.004 0.000 1.212 53 N HN 0.663 nan 8.380 nan 0.000 0.493 54 T N 0.099 114.651 114.554 -0.003 0.000 3.044 54 T HA 0.044 4.393 4.350 -0.001 0.000 0.255 54 T C 0.903 175.603 174.700 -0.000 0.000 1.073 54 T CA 0.091 62.191 62.100 -0.000 0.000 1.125 54 T CB -0.061 68.808 68.868 0.002 0.000 0.908 54 T HN 0.521 nan 8.240 nan 0.000 0.480 55 N N 0.835 119.532 118.700 -0.005 0.000 2.776 55 N HA -0.146 4.593 4.740 -0.001 0.000 0.249 55 N C 0.925 176.434 175.510 -0.003 0.000 1.111 55 N CA 1.459 54.505 53.050 -0.006 0.000 0.711 55 N CB -1.625 36.861 38.487 -0.001 0.000 1.065 55 N HN 1.167 nan 8.380 nan 0.000 0.556 56 G N -2.669 106.128 108.800 -0.005 0.000 2.168 56 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.263 56 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.263 56 G C -0.070 174.845 174.900 0.026 0.000 0.977 56 G CA 0.577 45.679 45.100 0.003 0.000 0.659 56 G HN 0.969 nan 8.290 nan 0.000 0.533 57 V N 1.578 121.506 119.914 0.023 0.000 2.709 57 V HA 0.794 4.913 4.120 -0.001 0.000 0.308 57 V C 0.460 176.570 176.094 0.026 0.000 1.062 57 V CA -0.456 61.862 62.300 0.031 0.000 0.901 57 V CB 1.905 33.743 31.823 0.025 0.000 1.003 57 V HN 0.716 nan 8.190 nan 0.000 0.425 58 I N 0.794 121.384 120.570 0.033 0.000 3.108 58 I HA 0.903 5.072 4.170 -0.001 0.000 0.312 58 I C 0.233 176.365 176.117 0.025 0.000 1.095 58 I CA -0.621 60.694 61.300 0.026 0.000 1.000 58 I CB 2.531 40.548 38.000 0.027 0.000 1.229 58 I HN 0.661 nan 8.210 nan 0.000 0.454 59 T N -1.093 113.473 114.554 0.020 0.000 2.897 59 T HA 0.321 4.671 4.350 -0.001 0.000 0.278 59 T C 0.756 175.470 174.700 0.023 0.000 0.981 59 T CA -0.454 61.657 62.100 0.019 0.000 0.973 59 T CB 1.785 70.661 68.868 0.014 0.000 1.092 59 T HN 0.895 nan 8.240 nan 0.000 0.543 60 K N 0.145 120.557 120.400 0.020 0.000 2.057 60 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 60 K C 1.645 178.264 176.600 0.032 0.000 1.049 60 K CA 1.881 58.182 56.287 0.024 0.000 0.931 60 K CB -0.466 32.043 32.500 0.016 0.000 0.714 60 K HN 0.687 nan 8.250 nan 0.000 0.440 61 D N 0.373 120.788 120.400 0.025 0.000 2.123 61 D HA -0.146 4.493 4.640 -0.001 0.000 0.196 61 D C 1.625 177.946 176.300 0.034 0.000 0.992 61 D CA 1.370 55.386 54.000 0.027 0.000 0.833 61 D CB 0.154 40.963 40.800 0.016 0.000 0.954 61 D HN 0.323 nan 8.370 nan 0.000 0.455 62 E N -0.075 120.141 120.200 0.028 0.000 2.072 62 E HA -0.142 4.207 4.350 -0.001 0.000 0.191 62 E C 2.125 178.747 176.600 0.037 0.000 0.985 62 E CA 0.884 57.298 56.400 0.023 0.000 0.801 62 E CB -0.091 29.617 29.700 0.013 0.000 0.750 62 E HN 0.248 nan 8.360 nan 0.000 0.452 63 A N 1.314 124.163 122.820 0.050 0.000 1.908 63 A HA -0.266 4.053 4.320 -0.001 0.000 0.218 63 A C 1.916 179.580 177.584 0.134 0.000 1.181 63 A CA 1.675 53.756 52.037 0.074 0.000 0.627 63 A CB -0.442 18.594 19.000 0.061 0.000 0.818 63 A HN 0.172 nan 8.150 nan 0.000 0.445 64 E N -0.738 119.543 120.200 0.135 0.000 2.150 64 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 64 E C 2.071 178.797 176.600 0.211 0.000 0.985 64 E CA 1.237 57.767 56.400 0.217 0.000 0.814 64 E CB -0.070 29.718 29.700 0.146 0.000 0.752 64 E HN 0.684 nan 8.360 nan 0.000 0.466 65 K N 0.945 121.418 120.400 0.123 0.000 2.057 65 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 65 K C 2.034 178.703 176.600 0.115 0.000 1.050 65 K CA 0.863 57.205 56.287 0.092 0.000 0.935 65 K CB -0.004 32.522 32.500 0.044 0.000 0.715 65 K HN 0.079 nan 8.250 nan 0.000 0.439 66 L N 0.236 121.516 121.223 0.095 0.000 2.083 66 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 66 L C 2.407 179.446 176.870 0.281 0.000 1.083 66 L CA 1.351 56.226 54.840 0.059 0.000 0.752 66 L CB -0.467 41.511 42.059 -0.135 0.000 0.899 66 L HN 0.269 nan 8.230 nan 0.000 0.433 67 F N 0.934 120.988 119.950 0.174 0.000 2.102 67 F HA -0.249 4.278 4.527 -0.001 0.000 0.298 67 F C 2.516 178.509 175.800 0.322 0.000 1.105 67 F CA 1.141 59.313 58.000 0.287 0.000 1.239 67 F CB 0.000 39.158 39.000 0.263 0.000 0.991 67 F HN 0.167 nan 8.300 nan 0.000 0.474 68 N N 0.632 119.492 118.700 0.267 0.000 2.104 68 N HA -0.219 4.521 4.740 -0.001 0.000 0.190 68 N C 1.673 177.272 175.510 0.148 0.000 1.024 68 N CA 1.658 54.819 53.050 0.184 0.000 0.853 68 N CB -0.567 37.985 38.487 0.107 0.000 1.008 68 N HN 0.533 nan 8.380 nan 0.000 0.424 69 Q N 0.379 120.267 119.800 0.147 0.000 2.084 69 Q HA -0.100 4.239 4.340 -0.001 0.000 0.202 69 Q C 1.105 177.183 176.000 0.130 0.000 0.978 69 Q CA 1.043 56.914 55.803 0.114 0.000 0.844 69 Q CB 0.008 28.801 28.738 0.093 0.000 0.898 69 Q HN 0.328 nan 8.270 nan 0.000 0.426 70 D N -0.055 120.470 120.400 0.210 0.000 2.144 70 D HA -0.106 4.534 4.640 -0.001 0.000 0.200 70 D C 1.954 178.386 176.300 0.220 0.000 0.978 70 D CA 0.820 54.948 54.000 0.212 0.000 0.833 70 D CB -0.041 40.945 40.800 0.310 0.000 0.961 70 D HN 0.049 nan 8.370 nan 0.000 0.470 71 V N 1.066 121.083 119.914 0.172 0.000 2.358 71 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 71 V C 2.142 178.229 176.094 -0.011 0.000 1.047 71 V CA 1.673 63.965 62.300 -0.013 0.000 1.035 71 V CB -0.397 31.111 31.823 -0.526 0.000 0.658 71 V HN 0.076 nan 8.190 nan 0.000 0.452 72 D N 0.517 120.931 120.400 0.023 0.000 2.104 72 D HA -0.171 4.468 4.640 -0.001 0.000 0.194 72 D C 2.127 178.433 176.300 0.009 0.000 0.994 72 D CA 1.737 55.751 54.000 0.023 0.000 0.830 72 D CB -0.158 40.670 40.800 0.047 0.000 0.959 72 D HN 0.361 nan 8.370 nan 0.000 0.452 73 A N 0.410 123.243 122.820 0.022 0.000 1.933 73 A HA 0.041 4.361 4.320 -0.001 0.000 0.218 73 A C 2.377 179.951 177.584 -0.016 0.000 1.175 73 A CA 2.267 54.305 52.037 0.001 0.000 0.628 73 A CB -1.012 17.990 19.000 0.003 0.000 0.814 73 A HN 0.321 nan 8.150 nan 0.000 0.444 74 A N -0.468 122.356 122.820 0.006 0.000 1.877 74 A HA -0.039 4.280 4.320 -0.001 0.000 0.216 74 A C 2.242 179.797 177.584 -0.048 0.000 1.186 74 A CA 1.885 53.924 52.037 0.004 0.000 0.620 74 A CB -1.050 18.009 19.000 0.099 0.000 0.822 74 A HN 0.404 nan 8.150 nan 0.000 0.443 75 V N -0.111 119.764 119.914 -0.064 0.000 2.287 75 V HA -0.293 3.827 4.120 -0.001 0.000 0.248 75 V C 2.654 178.649 176.094 -0.164 0.000 1.053 75 V CA 2.393 64.607 62.300 -0.144 0.000 1.027 75 V CB -0.811 30.950 31.823 -0.104 0.000 0.646 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N -0.090 120.353 120.500 -0.094 0.000 2.120 76 R HA -0.091 4.248 4.340 -0.001 0.000 0.234 76 R C 2.427 178.678 176.300 -0.083 0.000 1.123 76 R CA 1.297 57.349 56.100 -0.081 0.000 0.975 76 R CB -0.717 29.557 30.300 -0.044 0.000 0.866 76 R HN 0.614 nan 8.270 nan 0.000 0.446 77 G N 0.892 109.646 108.800 -0.075 0.000 2.402 77 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.216 77 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.216 77 G C 1.414 176.263 174.900 -0.084 0.000 1.162 77 G CA 0.467 45.528 45.100 -0.066 0.000 0.777 77 G HN 0.160 nan 8.290 nan 0.000 0.539 78 I N 0.499 120.993 120.570 -0.126 0.000 2.179 78 I HA -0.144 4.026 4.170 -0.001 0.000 0.242 78 I C 2.616 178.635 176.117 -0.163 0.000 1.088 78 I CA 0.841 62.046 61.300 -0.157 0.000 1.357 78 I CB -0.154 37.670 38.000 -0.293 0.000 1.051 78 I HN 0.126 nan 8.210 nan 0.000 0.409 79 L N -0.072 121.029 121.223 -0.204 0.000 2.201 79 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 79 L C 2.369 179.196 176.870 -0.071 0.000 1.105 79 L CA 1.082 55.837 54.840 -0.142 0.000 0.775 79 L CB -0.575 41.401 42.059 -0.138 0.000 0.913 79 L HN 0.175 nan 8.230 nan 0.000 0.440 80 R N -0.396 120.065 120.500 -0.064 0.000 2.276 80 R HA 0.057 4.396 4.340 -0.001 0.000 0.196 80 R C 0.648 176.931 176.300 -0.028 0.000 0.961 80 R CA -0.077 56.000 56.100 -0.038 0.000 1.024 80 R CB -0.146 30.134 30.300 -0.035 0.000 0.940 80 R HN 0.261 nan 8.270 nan 0.000 0.480 81 N N 0.922 119.603 118.700 -0.032 0.000 2.419 81 N HA 0.088 4.828 4.740 -0.001 0.000 0.264 81 N C 0.534 176.040 175.510 -0.006 0.000 1.031 81 N CA 0.075 53.114 53.050 -0.018 0.000 0.951 81 N CB 1.685 40.160 38.487 -0.020 0.000 1.101 81 N HN 0.015 nan 8.380 nan 0.000 0.488 82 A N 4.429 127.249 122.820 -0.001 0.000 2.024 82 A HA -0.167 4.153 4.320 -0.001 0.000 0.220 82 A C 1.899 179.491 177.584 0.012 0.000 1.164 82 A CA 1.552 53.593 52.037 0.006 0.000 0.643 82 A CB -0.021 18.982 19.000 0.004 0.000 0.806 82 A HN 0.717 nan 8.150 nan 0.000 0.451 83 K N -0.742 119.666 120.400 0.013 0.000 2.211 83 K HA 0.277 4.596 4.320 -0.001 0.000 0.201 83 K C 1.679 178.296 176.600 0.029 0.000 1.052 83 K CA 0.569 56.868 56.287 0.019 0.000 0.973 83 K CB -0.119 32.393 32.500 0.019 0.000 0.766 83 K HN 0.466 nan 8.250 nan 0.000 0.466 84 L N 0.346 121.584 121.223 0.026 0.000 2.162 84 L HA 0.020 4.360 4.340 -0.001 0.000 0.205 84 L C 2.339 179.254 176.870 0.074 0.000 1.086 84 L CA 0.789 55.654 54.840 0.042 0.000 0.778 84 L CB -0.302 41.768 42.059 0.017 0.000 0.928 84 L HN 0.094 nan 8.230 nan 0.000 0.446 85 K N 0.695 121.123 120.400 0.046 0.000 2.020 85 K HA -0.190 4.130 4.320 -0.001 0.000 0.212 85 K C -0.542 176.130 176.600 0.120 0.000 1.050 85 K CA 1.895 58.223 56.287 0.069 0.000 0.929 85 K CB -0.788 31.729 32.500 0.029 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.117 nan 4.420 nan 0.000 0.218 86 P C 1.442 178.796 177.300 0.091 0.000 1.149 86 P CA 0.991 64.136 63.100 0.075 0.000 0.817 86 P CB -0.006 31.721 31.700 0.046 0.000 0.785 87 V N -0.909 119.066 119.914 0.101 0.000 2.270 87 V HA -0.265 3.854 4.120 -0.001 0.000 0.245 87 V C 2.480 178.657 176.094 0.139 0.000 1.043 87 V CA 1.759 64.122 62.300 0.105 0.000 1.014 87 V CB -1.612 30.266 31.823 0.092 0.000 0.645 87 V HN -0.018 nan 8.190 nan 0.000 0.447 88 Y N 1.520 121.853 120.300 0.054 0.000 2.114 88 Y HA -0.319 4.230 4.550 -0.003 0.000 0.282 88 Y C 2.439 178.371 175.900 0.053 0.000 1.165 88 Y CA 2.273 60.408 58.100 0.057 0.000 1.148 88 Y CB -0.332 38.152 38.460 0.039 0.000 0.972 88 Y HN 0.308 nan 8.280 nan 0.000 0.504 89 D N -0.838 119.681 120.400 0.198 0.000 2.218 89 D HA -0.162 4.478 4.640 -0.001 0.000 0.204 89 D C 2.348 178.664 176.300 0.027 0.000 0.976 89 D CA 1.558 55.620 54.000 0.105 0.000 0.853 89 D CB -0.432 40.437 40.800 0.115 0.000 0.939 89 D HN 0.493 nan 8.370 nan 0.000 0.481 90 S N -0.688 115.035 115.700 0.038 0.000 2.522 90 S HA 0.025 4.494 4.470 -0.001 0.000 0.227 90 S C 0.982 175.609 174.600 0.046 0.000 0.986 90 S CA -0.113 58.112 58.200 0.041 0.000 0.929 90 S CB -0.081 63.150 63.200 0.052 0.000 0.769 90 S HN 0.077 nan 8.310 nan 0.000 0.529 91 L N 2.585 123.804 121.223 -0.005 0.000 2.416 91 L HA 0.429 4.768 4.340 -0.001 0.000 0.262 91 L C 0.511 177.332 176.870 -0.082 0.000 1.093 91 L CA -1.054 53.786 54.840 0.000 0.000 0.801 91 L CB 0.592 42.633 42.059 -0.030 0.000 1.191 91 L HN 0.340 nan 8.230 nan 0.000 0.459 92 D N 0.663 121.017 120.400 -0.076 0.000 2.411 92 D HA 0.118 4.758 4.640 -0.001 0.000 0.251 92 D C 0.776 176.975 176.300 -0.168 0.000 1.201 92 D CA -0.148 53.786 54.000 -0.109 0.000 0.996 92 D CB 1.330 42.061 40.800 -0.116 0.000 1.101 92 D HN 0.563 nan 8.370 nan 0.000 0.504 93 A N 0.520 123.259 122.820 -0.136 0.000 1.908 93 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 93 A C 2.385 179.854 177.584 -0.191 0.000 1.181 93 A CA 1.785 53.749 52.037 -0.121 0.000 0.627 93 A CB -0.994 17.989 19.000 -0.029 0.000 0.818 93 A HN 0.436 nan 8.150 nan 0.000 0.445 94 V N -0.037 119.680 119.914 -0.328 0.000 2.307 94 V HA -0.261 3.858 4.120 -0.001 0.000 0.245 94 V C 2.616 178.362 176.094 -0.580 0.000 1.045 94 V CA 2.238 64.147 62.300 -0.652 0.000 1.024 94 V CB -0.834 30.462 31.823 -0.878 0.000 0.651 94 V HN 0.538 nan 8.190 nan 0.000 0.449 95 R N -0.272 119.963 120.500 -0.442 0.000 2.120 95 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 95 R C 2.500 178.653 176.300 -0.245 0.000 1.123 95 R CA 1.157 57.037 56.100 -0.367 0.000 0.975 95 R CB -0.336 29.848 30.300 -0.194 0.000 0.866 95 R HN 0.485 nan 8.270 nan 0.000 0.446 96 R N 0.429 120.785 120.500 -0.239 0.000 2.096 96 R HA -0.062 4.278 4.340 -0.001 0.000 0.235 96 R C 2.349 178.611 176.300 -0.062 0.000 1.127 96 R CA 1.343 57.302 56.100 -0.235 0.000 0.968 96 R CB -0.330 29.681 30.300 -0.480 0.000 0.861 96 R HN 0.196 nan 8.270 nan 0.000 0.440 97 A N 1.251 123.998 122.820 -0.121 0.000 1.933 97 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 97 A C 2.363 179.866 177.584 -0.134 0.000 1.175 97 A CA 1.663 53.666 52.037 -0.056 0.000 0.628 97 A CB -0.597 18.427 19.000 0.040 0.000 0.814 97 A HN 0.398 nan 8.150 nan 0.000 0.444 98 A N -0.644 121.969 122.820 -0.345 0.000 1.933 98 A HA -0.046 4.274 4.320 -0.001 0.000 0.218 98 A C 2.126 179.567 177.584 -0.239 0.000 1.175 98 A CA 1.726 53.451 52.037 -0.520 0.000 0.628 98 A CB -0.541 17.600 19.000 -1.431 0.000 0.814 98 A HN 0.631 nan 8.150 nan 0.000 0.444 99 L N -0.220 120.992 121.223 -0.018 0.000 2.109 99 L HA -0.026 4.314 4.340 -0.001 0.000 0.207 99 L C 2.193 179.141 176.870 0.130 0.000 1.086 99 L CA 1.461 56.445 54.840 0.239 0.000 0.760 99 L CB -0.323 41.937 42.059 0.335 0.000 0.910 99 L HN 0.429 nan 8.230 nan 0.000 0.437 100 I N -0.354 120.285 120.570 0.114 0.000 2.226 100 I HA -0.306 3.863 4.170 -0.001 0.000 0.245 100 I C 2.372 178.538 176.117 0.082 0.000 1.100 100 I CA 1.340 62.693 61.300 0.087 0.000 1.374 100 I CB -0.604 37.432 38.000 0.060 0.000 1.057 100 I HN 0.436 nan 8.210 nan 0.000 0.413 101 N N 1.402 120.128 118.700 0.044 0.000 2.069 101 N HA -0.212 4.528 4.740 -0.001 0.000 0.191 101 N C 1.971 177.561 175.510 0.133 0.000 1.031 101 N CA 1.846 54.941 53.050 0.074 0.000 0.852 101 N CB -0.115 38.410 38.487 0.064 0.000 1.018 101 N HN 0.283 nan 8.380 nan 0.000 0.423 102 M N -0.019 119.615 119.600 0.057 0.000 2.117 102 M HA -0.135 4.345 4.480 -0.001 0.000 0.262 102 M C 2.230 178.496 176.300 -0.057 0.000 1.065 102 M CA 1.101 56.350 55.300 -0.085 0.000 1.114 102 M CB -0.163 32.254 32.600 -0.305 0.000 1.361 102 M HN -0.047 nan 8.290 nan 0.000 0.408 103 V N -0.288 119.628 119.914 0.003 0.000 2.427 103 V HA -0.255 3.864 4.120 -0.001 0.000 0.248 103 V C 2.081 178.218 176.094 0.071 0.000 1.051 103 V CA 1.695 63.998 62.300 0.006 0.000 1.048 103 V CB -0.747 31.081 31.823 0.008 0.000 0.666 103 V HN 0.369 nan 8.190 nan 0.000 0.456 104 F N 0.592 120.535 119.950 -0.011 0.000 2.134 104 F HA -0.235 4.291 4.527 -0.002 0.000 0.299 104 F C 2.552 178.375 175.800 0.039 0.000 1.097 104 F CA 2.334 60.347 58.000 0.023 0.000 1.264 104 F CB -0.095 38.938 39.000 0.055 0.000 1.001 104 F HN 0.126 nan 8.300 nan 0.000 0.479 105 Q N -0.010 119.968 119.800 0.296 0.000 2.049 105 Q HA -0.158 4.181 4.340 -0.001 0.000 0.198 105 Q C 1.934 177.989 176.000 0.092 0.000 0.971 105 Q CA 1.896 57.835 55.803 0.226 0.000 0.833 105 Q CB -0.044 28.855 28.738 0.269 0.000 0.896 105 Q HN 0.603 nan 8.270 nan 0.000 0.434 106 M N -2.537 117.075 119.600 0.020 0.000 2.313 106 M HA 0.401 4.880 4.480 -0.001 0.000 0.273 106 M C 0.392 176.679 176.300 -0.023 0.000 1.049 106 M CA 0.509 55.808 55.300 -0.002 0.000 1.004 106 M CB 1.401 33.984 32.600 -0.028 0.000 1.461 106 M HN 0.097 nan 8.290 nan 0.000 0.514 107 G N 2.859 111.632 108.800 -0.044 0.000 2.705 107 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.686 107 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.686 107 G C 0.083 174.959 174.900 -0.041 0.000 1.285 107 G CA 0.094 45.164 45.100 -0.049 0.000 0.800 107 G HN 0.741 nan 8.290 nan 0.000 0.611 108 E N -0.174 120.003 120.200 -0.039 0.000 2.110 108 E HA -0.165 4.184 4.350 -0.001 0.000 0.193 108 E C 2.149 178.741 176.600 -0.014 0.000 0.988 108 E CA 2.116 58.497 56.400 -0.031 0.000 0.804 108 E CB -0.372 29.308 29.700 -0.033 0.000 0.745 108 E HN 0.559 nan 8.360 nan 0.000 0.458 109 T N 0.489 115.038 114.554 -0.008 0.000 2.708 109 T HA -0.096 4.254 4.350 -0.001 0.000 0.266 109 T C 1.828 176.549 174.700 0.035 0.000 1.037 109 T CA 1.432 63.537 62.100 0.009 0.000 1.146 109 T CB -0.736 68.134 68.868 0.003 0.000 0.865 109 T HN 0.495 nan 8.240 nan 0.000 0.435 110 G N 1.138 109.960 108.800 0.036 0.000 2.446 110 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.217 110 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.217 110 G C 1.701 176.686 174.900 0.141 0.000 1.168 110 G CA 1.056 46.209 45.100 0.088 0.000 0.771 110 G HN 0.448 nan 8.290 nan 0.000 0.551 111 V N 1.558 121.472 119.914 -0.001 0.000 2.427 111 V HA -0.064 4.056 4.120 -0.001 0.000 0.248 111 V C 3.289 179.418 176.094 0.060 0.000 1.051 111 V CA 1.748 63.987 62.300 -0.100 0.000 1.048 111 V CB -0.825 30.875 31.823 -0.205 0.000 0.666 111 V HN 0.468 nan 8.190 nan 0.000 0.456 112 A N 0.746 123.598 122.820 0.053 0.000 2.076 112 A HA -0.081 4.238 4.320 -0.001 0.000 0.220 112 A C 2.263 179.907 177.584 0.100 0.000 1.160 112 A CA 1.652 53.725 52.037 0.059 0.000 0.653 112 A CB -0.901 18.117 19.000 0.030 0.000 0.801 112 A HN 0.560 nan 8.150 nan 0.000 0.455 113 G N -1.986 106.906 108.800 0.153 0.000 2.744 113 G HA2 0.077 4.036 3.960 -0.001 0.000 0.211 113 G HA3 0.077 4.036 3.960 -0.001 0.000 0.211 113 G C 0.510 175.477 174.900 0.112 0.000 1.143 113 G CA -0.046 45.124 45.100 0.116 0.000 0.788 113 G HN 0.461 nan 8.290 nan 0.000 0.534 114 F N 2.064 121.990 119.950 -0.040 0.000 2.733 114 F HA 0.174 4.700 4.527 -0.002 0.000 0.344 114 F C 1.979 177.755 175.800 -0.041 0.000 1.179 114 F CA -0.512 57.463 58.000 -0.041 0.000 1.316 114 F CB 0.056 39.013 39.000 -0.071 0.000 1.577 114 F HN -0.046 nan 8.300 nan 0.000 0.591 115 T N -0.478 114.121 114.554 0.075 0.000 2.624 115 T HA -0.260 4.090 4.350 -0.001 0.000 0.268 115 T C 1.968 176.684 174.700 0.025 0.000 1.041 115 T CA 1.727 63.851 62.100 0.039 0.000 1.159 115 T CB -0.107 68.765 68.868 0.008 0.000 0.863 115 T HN 0.400 nan 8.240 nan 0.000 0.434 116 N N 0.969 119.674 118.700 0.010 0.000 2.188 116 N HA -0.013 4.726 4.740 -0.001 0.000 0.184 116 N C 2.188 177.703 175.510 0.009 0.000 1.018 116 N CA 0.945 53.995 53.050 -0.000 0.000 0.858 116 N CB -0.481 37.998 38.487 -0.014 0.000 0.989 116 N HN 0.292 nan 8.380 nan 0.000 0.426 117 S N 1.449 117.177 115.700 0.046 0.000 2.368 117 S HA 0.043 4.512 4.470 -0.001 0.000 0.225 117 S C 2.168 176.753 174.600 -0.024 0.000 1.030 117 S CA 0.561 58.782 58.200 0.036 0.000 0.999 117 S CB -0.228 63.052 63.200 0.132 0.000 0.844 117 S HN 0.238 nan 8.310 nan 0.000 0.459 118 L N 1.107 122.330 121.223 0.001 0.000 2.046 118 L HA -0.118 4.221 4.340 -0.001 0.000 0.208 118 L C 2.764 179.618 176.870 -0.026 0.000 1.077 118 L CA 1.378 56.205 54.840 -0.022 0.000 0.747 118 L CB -0.481 41.586 42.059 0.013 0.000 0.896 118 L HN 0.280 nan 8.230 nan 0.000 0.432 119 R N 0.342 120.830 120.500 -0.020 0.000 2.081 119 R HA -0.164 4.176 4.340 -0.001 0.000 0.235 119 R C 2.292 178.555 176.300 -0.061 0.000 1.131 119 R CA 1.474 57.554 56.100 -0.033 0.000 0.960 119 R CB -0.141 30.143 30.300 -0.026 0.000 0.856 119 R HN 0.277 nan 8.270 nan 0.000 0.436 120 M N 0.458 120.019 119.600 -0.065 0.000 2.132 120 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 120 M C 2.217 178.431 176.300 -0.142 0.000 1.065 120 M CA 1.476 56.717 55.300 -0.099 0.000 1.122 120 M CB -0.126 32.431 32.600 -0.071 0.000 1.365 120 M HN 0.174 nan 8.290 nan 0.000 0.411 121 L N -0.380 120.789 121.223 -0.090 0.000 2.046 121 L HA -0.253 4.086 4.340 -0.001 0.000 0.208 121 L C 2.615 179.440 176.870 -0.075 0.000 1.077 121 L CA 1.475 56.299 54.840 -0.027 0.000 0.747 121 L CB -0.691 41.365 42.059 -0.006 0.000 0.896 121 L HN 0.386 nan 8.230 nan 0.000 0.432 122 Q N -0.044 119.722 119.800 -0.057 0.000 2.170 122 Q HA -0.243 4.096 4.340 -0.001 0.000 0.203 122 Q C 2.005 177.934 176.000 -0.117 0.000 0.976 122 Q CA 1.463 57.239 55.803 -0.046 0.000 0.858 122 Q CB 0.092 28.815 28.738 -0.025 0.000 0.907 122 Q HN 0.532 nan 8.270 nan 0.000 0.433 123 Q N -0.244 119.450 119.800 -0.176 0.000 2.444 123 Q HA 0.013 4.352 4.340 -0.001 0.000 0.206 123 Q C -0.427 175.346 176.000 -0.378 0.000 0.948 123 Q CA 0.299 55.974 55.803 -0.214 0.000 0.946 123 Q CB 0.446 29.080 28.738 -0.173 0.000 1.027 123 Q HN 0.230 nan 8.270 nan 0.000 0.513 124 K N 0.181 120.190 120.400 -0.652 0.000 3.192 124 K HA -0.189 4.130 4.320 -0.001 0.000 0.278 124 K C -0.665 175.127 176.600 -1.347 0.000 1.164 124 K CA 0.526 55.978 56.287 -1.391 0.000 0.816 124 K CB -1.402 30.588 32.500 -0.850 0.000 1.256 124 K HN 0.242 nan 8.250 nan 0.000 0.497 125 R N 0.449 120.473 120.500 -0.794 0.000 3.171 125 R HA 0.110 4.449 4.340 -0.001 0.000 0.241 125 R C 0.729 176.883 176.300 -0.243 0.000 1.421 125 R CA -0.369 55.471 56.100 -0.433 0.000 1.444 125 R CB -0.179 29.982 30.300 -0.231 0.000 1.247 125 R HN 0.268 nan 8.270 nan 0.000 0.636 126 W N 0.963 122.265 121.300 0.004 0.000 2.315 126 W HA -0.222 4.438 4.660 0.000 0.000 0.323 126 W C 1.295 177.827 176.519 0.022 0.000 1.233 126 W CA 0.564 57.921 57.345 0.020 0.000 1.267 126 W CB -0.144 29.337 29.460 0.034 0.000 1.160 126 W HN 0.364 nan 8.180 nan 0.000 0.474 127 D N 0.202 120.740 120.400 0.229 0.000 2.117 127 D HA -0.162 4.477 4.640 -0.001 0.000 0.197 127 D C 1.796 178.146 176.300 0.083 0.000 0.987 127 D CA 1.658 55.739 54.000 0.135 0.000 0.829 127 D CB -0.592 40.265 40.800 0.095 0.000 0.961 127 D HN 0.329 nan 8.370 nan 0.000 0.460 128 E N 0.538 120.766 120.200 0.047 0.000 2.072 128 E HA -0.093 4.256 4.350 -0.001 0.000 0.191 128 E C 2.117 178.734 176.600 0.027 0.000 0.985 128 E CA 1.024 57.434 56.400 0.017 0.000 0.801 128 E CB -0.098 29.591 29.700 -0.019 0.000 0.750 128 E HN 0.219 nan 8.360 nan 0.000 0.452 129 A N 1.575 124.421 122.820 0.043 0.000 1.933 129 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 129 A C 2.409 180.037 177.584 0.074 0.000 1.175 129 A CA 1.657 53.719 52.037 0.041 0.000 0.628 129 A CB -0.671 18.359 19.000 0.049 0.000 0.814 129 A HN 0.291 nan 8.150 nan 0.000 0.444 130 A N -0.631 122.257 122.820 0.114 0.000 1.902 130 A HA -0.011 4.309 4.320 -0.001 0.000 0.217 130 A C 2.237 179.857 177.584 0.059 0.000 1.181 130 A CA 1.796 53.907 52.037 0.123 0.000 0.623 130 A CB -0.904 18.179 19.000 0.138 0.000 0.818 130 A HN 0.377 nan 8.150 nan 0.000 0.443 131 V N 1.044 120.977 119.914 0.031 0.000 2.343 131 V HA -0.253 3.867 4.120 -0.001 0.000 0.247 131 V C 2.506 178.591 176.094 -0.015 0.000 1.051 131 V CA 2.124 64.415 62.300 -0.015 0.000 1.036 131 V CB -0.872 30.945 31.823 -0.009 0.000 0.654 131 V HN 0.742 nan 8.190 nan 0.000 0.451 132 N N 0.159 118.870 118.700 0.020 0.000 2.142 132 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 132 N C 1.885 177.452 175.510 0.094 0.000 1.023 132 N CA 1.327 54.397 53.050 0.033 0.000 0.852 132 N CB -0.070 38.437 38.487 0.033 0.000 0.998 132 N HN 0.423 nan 8.380 nan 0.000 0.424 133 L N 0.754 122.071 121.223 0.156 0.000 2.191 133 L HA -0.106 4.233 4.340 -0.001 0.000 0.212 133 L C 2.429 179.498 176.870 0.332 0.000 1.103 133 L CA 0.992 56.043 54.840 0.350 0.000 0.769 133 L CB -0.303 41.993 42.059 0.394 0.000 0.908 133 L HN 0.184 nan 8.230 nan 0.000 0.438 134 A N -0.666 122.169 122.820 0.026 0.000 2.066 134 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 134 A C 1.258 178.715 177.584 -0.212 0.000 1.157 134 A CA 0.646 52.467 52.037 -0.361 0.000 0.670 134 A CB -0.150 18.397 19.000 -0.755 0.000 0.804 134 A HN 0.229 nan 8.150 nan 0.000 0.453 135 K N 1.935 122.310 120.400 -0.041 0.000 2.307 135 K HA 0.243 4.562 4.320 -0.001 0.000 0.240 135 K C -0.654 175.979 176.600 0.055 0.000 1.214 135 K CA 0.263 56.548 56.287 -0.004 0.000 1.149 135 K CB -0.233 32.255 32.500 -0.020 0.000 1.668 135 K HN 0.512 nan 8.250 nan 0.000 0.314 136 S N -0.934 114.855 115.700 0.148 0.000 2.565 136 S HA 0.276 4.746 4.470 -0.001 0.000 0.269 136 S C 0.550 175.303 174.600 0.255 0.000 1.153 136 S CA -1.135 57.179 58.200 0.190 0.000 0.835 136 S CB 2.099 65.523 63.200 0.373 0.000 1.122 136 S HN 0.501 nan 8.310 nan 0.000 0.462 137 R N -0.200 120.429 120.500 0.215 0.000 2.096 137 R HA -0.113 4.227 4.340 -0.001 0.000 0.235 137 R C 1.887 178.370 176.300 0.305 0.000 1.127 137 R CA 2.029 58.255 56.100 0.209 0.000 0.968 137 R CB -0.483 29.918 30.300 0.168 0.000 0.861 137 R HN 0.794 nan 8.270 nan 0.000 0.440 138 W N 0.637 122.065 121.300 0.212 0.000 2.318 138 W HA -0.320 4.340 4.660 0.000 0.000 0.313 138 W C 1.847 178.499 176.519 0.222 0.000 1.221 138 W CA 1.989 59.476 57.345 0.236 0.000 1.266 138 W CB -0.906 28.765 29.460 0.352 0.000 1.150 138 W HN 0.217 nan 8.180 nan 0.000 0.496 139 Y N 1.456 121.768 120.300 0.020 0.000 2.200 139 Y HA -0.174 4.376 4.550 -0.001 0.000 0.290 139 Y C 2.143 177.955 175.900 -0.147 0.000 1.137 139 Y CA 2.637 60.567 58.100 -0.284 0.000 1.163 139 Y CB -0.942 37.452 38.460 -0.110 0.000 0.988 139 Y HN 0.010 nan 8.280 nan 0.000 0.518 140 N N -0.592 118.175 118.700 0.113 0.000 2.244 140 N HA -0.165 4.574 4.740 -0.001 0.000 0.183 140 N C 1.605 177.075 175.510 -0.067 0.000 1.016 140 N CA 1.303 54.363 53.050 0.016 0.000 0.866 140 N CB -0.029 38.518 38.487 0.099 0.000 0.980 140 N HN 0.362 nan 8.380 nan 0.000 0.430 141 Q N -0.580 119.202 119.800 -0.030 0.000 2.204 141 Q HA 0.066 4.405 4.340 -0.001 0.000 0.198 141 Q C 0.452 176.398 176.000 -0.089 0.000 0.946 141 Q CA 1.031 56.816 55.803 -0.030 0.000 0.859 141 Q CB 0.085 28.848 28.738 0.043 0.000 0.946 141 Q HN 0.414 nan 8.270 nan 0.000 0.474 142 T N -1.787 112.669 114.554 -0.164 0.000 3.410 142 T HA 0.294 4.644 4.350 -0.001 0.000 0.328 142 T C -2.356 172.112 174.700 -0.386 0.000 1.567 142 T CA -1.560 60.420 62.100 -0.200 0.000 1.626 142 T CB 1.374 70.190 68.868 -0.088 0.000 0.939 142 T HN -0.121 nan 8.240 nan 0.000 0.656 143 P HA -0.081 nan 4.420 nan 0.000 0.217 143 P C 1.272 178.292 177.300 -0.466 0.000 1.150 143 P CA 1.034 63.709 63.100 -0.708 0.000 0.832 143 P CB 0.226 31.530 31.700 -0.659 0.000 0.787 144 N N -0.253 118.274 118.700 -0.288 0.000 2.142 144 N HA -0.127 4.612 4.740 -0.001 0.000 0.186 144 N C 2.010 177.413 175.510 -0.177 0.000 1.023 144 N CA 0.918 53.849 53.050 -0.199 0.000 0.852 144 N CB -0.682 37.720 38.487 -0.141 0.000 0.998 144 N HN 0.168 nan 8.380 nan 0.000 0.424 145 R N 0.878 121.285 120.500 -0.156 0.000 2.066 145 R HA 0.005 4.344 4.340 -0.001 0.000 0.232 145 R C 2.033 178.273 176.300 -0.101 0.000 1.131 145 R CA 1.345 57.401 56.100 -0.073 0.000 0.955 145 R CB -0.244 30.065 30.300 0.015 0.000 0.851 145 R HN 0.138 nan 8.270 nan 0.000 0.432 146 A N 1.579 124.189 122.820 -0.351 0.000 1.892 146 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 146 A C 2.035 179.498 177.584 -0.202 0.000 1.188 146 A CA 1.809 53.460 52.037 -0.643 0.000 0.631 146 A CB -0.462 17.826 19.000 -1.188 0.000 0.822 146 A HN 0.376 nan 8.150 nan 0.000 0.447 147 K N -0.753 119.568 120.400 -0.133 0.000 2.063 147 K HA -0.169 4.151 4.320 -0.001 0.000 0.208 147 K C 2.316 178.914 176.600 -0.003 0.000 1.048 147 K CA 1.619 57.910 56.287 0.006 0.000 0.928 147 K CB -0.217 32.269 32.500 -0.024 0.000 0.713 147 K HN 0.444 nan 8.250 nan 0.000 0.442 148 R N 0.360 120.819 120.500 -0.069 0.000 2.075 148 R HA -0.082 4.258 4.340 -0.001 0.000 0.232 148 R C 2.334 178.684 176.300 0.084 0.000 1.126 148 R CA 1.138 57.161 56.100 -0.128 0.000 0.963 148 R CB -0.357 29.673 30.300 -0.450 0.000 0.858 148 R HN 0.010 nan 8.270 nan 0.000 0.435 149 V N 1.364 121.392 119.914 0.191 0.000 2.358 149 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 149 V C 2.230 178.456 176.094 0.220 0.000 1.047 149 V CA 1.587 64.037 62.300 0.250 0.000 1.035 149 V CB -0.357 31.729 31.823 0.438 0.000 0.658 149 V HN 0.265 nan 8.190 nan 0.000 0.452 150 I N 0.028 120.792 120.570 0.324 0.000 2.286 150 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 150 I C 2.494 178.744 176.117 0.221 0.000 1.115 150 I CA 1.655 63.177 61.300 0.370 0.000 1.392 150 I CB -0.543 37.636 38.000 0.299 0.000 1.065 150 I HN 0.303 nan 8.210 nan 0.000 0.418 151 T N 0.615 115.239 114.554 0.118 0.000 2.821 151 T HA -0.112 4.238 4.350 -0.001 0.000 0.267 151 T C 2.053 176.750 174.700 -0.004 0.000 1.046 151 T CA 1.336 63.469 62.100 0.055 0.000 1.139 151 T CB -0.200 68.683 68.868 0.025 0.000 0.871 151 T HN 0.476 nan 8.240 nan 0.000 0.454 152 A N 0.528 123.323 122.820 -0.041 0.000 1.933 152 A HA 0.020 4.340 4.320 -0.001 0.000 0.218 152 A C 1.993 179.406 177.584 -0.285 0.000 1.175 152 A CA 1.212 53.117 52.037 -0.219 0.000 0.628 152 A CB -0.944 17.876 19.000 -0.301 0.000 0.814 152 A HN 0.542 nan 8.150 nan 0.000 0.444 153 F N -0.859 119.026 119.950 -0.110 0.000 2.206 153 F HA -0.074 4.452 4.527 -0.000 0.000 0.298 153 F C 2.617 178.290 175.800 -0.211 0.000 1.090 153 F CA 1.374 59.287 58.000 -0.146 0.000 1.323 153 F CB -0.047 38.976 39.000 0.038 0.000 1.028 153 F HN 0.132 nan 8.300 nan 0.000 0.492 154 R N 0.091 120.658 120.500 0.112 0.000 2.066 154 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 154 R C 2.151 178.385 176.300 -0.111 0.000 1.131 154 R CA 1.990 58.132 56.100 0.069 0.000 0.955 154 R CB -0.375 29.990 30.300 0.108 0.000 0.851 154 R HN 0.337 nan 8.270 nan 0.000 0.432 155 T N -4.499 109.961 114.554 -0.157 0.000 3.014 155 T HA 0.192 4.541 4.350 -0.001 0.000 0.250 155 T C 1.234 175.756 174.700 -0.298 0.000 1.060 155 T CA 0.538 62.526 62.100 -0.186 0.000 1.040 155 T CB 0.796 69.602 68.868 -0.103 0.000 0.971 155 T HN 0.386 nan 8.240 nan 0.000 0.497 156 G N 1.738 110.298 108.800 -0.400 0.000 2.153 156 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.252 156 G C 0.239 174.901 174.900 -0.397 0.000 0.994 156 G CA 0.821 45.653 45.100 -0.448 0.000 0.698 156 G HN 1.279 nan 8.290 nan 0.000 0.521 157 T N -4.608 109.741 114.554 -0.341 0.000 2.888 157 T HA 0.586 4.936 4.350 -0.001 0.000 0.288 157 T C 0.418 174.941 174.700 -0.296 0.000 1.063 157 T CA -0.456 61.469 62.100 -0.291 0.000 1.010 157 T CB 1.343 70.154 68.868 -0.095 0.000 1.214 157 T HN 0.294 nan 8.240 nan 0.000 0.533 158 W N 0.236 121.538 121.300 0.002 0.000 3.388 158 W HA 0.236 4.896 4.660 -0.000 0.000 0.324 158 W C 0.943 177.536 176.519 0.124 0.000 1.250 158 W CA -0.569 56.819 57.345 0.072 0.000 1.809 158 W CB -0.012 29.462 29.460 0.023 0.000 1.083 158 W HN 0.720 nan 8.180 nan 0.000 0.685 159 D N 1.050 121.585 120.400 0.225 0.000 2.172 159 D HA -0.253 4.386 4.640 -0.001 0.000 0.196 159 D C 2.200 178.572 176.300 0.120 0.000 0.999 159 D CA 1.906 55.993 54.000 0.145 0.000 0.856 159 D CB -0.669 40.173 40.800 0.069 0.000 0.934 159 D HN 0.217 nan 8.370 nan 0.000 0.453 160 A N -0.571 122.309 122.820 0.101 0.000 2.121 160 A HA -0.141 4.178 4.320 -0.001 0.000 0.218 160 A C 1.408 178.887 177.584 -0.175 0.000 1.154 160 A CA 0.807 52.805 52.037 -0.064 0.000 0.679 160 A CB -0.574 18.331 19.000 -0.158 0.000 0.795 160 A HN 0.296 nan 8.150 nan 0.000 0.458 161 Y N -0.372 119.991 120.300 0.106 0.000 2.458 161 Y HA 0.233 4.782 4.550 -0.001 0.000 0.256 161 Y C 0.924 176.853 175.900 0.047 0.000 1.159 161 Y CA 0.051 58.202 58.100 0.084 0.000 1.261 161 Y CB 0.325 38.863 38.460 0.129 0.000 1.119 161 Y HN 0.152 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 56.346 56.287 0.099 0.000 0.838 162 K CB 0.000 32.558 32.500 0.097 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543