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 1oqd_1_F DATA FIRST_RESID 1 DATA SEQUENCE VTQDCLQLIA DSETPTIQKG SYTFVPWLLS FKRGSALEEK ENKILVKETG DATA SEQUENCE YFFIYGQVLY TDKTYAMGHL IQRKKVHVFG DELSLVTLFR cIQNMPETLP DATA SEQUENCE NNScYSAGIA KLEEGDELQL AIPRENAQIS LDGDVTFFGA LKLL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.094 176.094 -0.000 0.000 1.182 1 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 1 V CB 0.000 31.824 31.823 0.002 0.000 1.184 2 T N -1.063 113.493 114.554 0.004 0.000 2.887 2 T HA 0.724 5.074 4.350 -0.000 0.000 0.292 2 T C -1.093 173.615 174.700 0.013 0.000 1.087 2 T CA -0.606 61.500 62.100 0.010 0.000 1.009 2 T CB 2.511 71.390 68.868 0.019 0.000 1.203 2 T HN 0.227 nan 8.240 nan 0.000 0.518 3 Q N 1.344 121.159 119.800 0.025 0.000 2.372 3 Q HA 0.378 4.718 4.340 -0.000 0.000 0.259 3 Q C -1.147 174.897 176.000 0.073 0.000 0.993 3 Q CA -0.894 54.929 55.803 0.033 0.000 0.854 3 Q CB 1.047 29.804 28.738 0.032 0.000 1.231 3 Q HN 0.557 nan 8.270 nan 0.000 0.462 4 D N 2.014 122.458 120.400 0.073 0.000 2.399 4 D HA 0.244 4.884 4.640 -0.000 0.000 0.241 4 D C -0.255 176.134 176.300 0.149 0.000 1.133 4 D CA 0.068 54.134 54.000 0.109 0.000 0.890 4 D CB 0.684 41.547 40.800 0.105 0.000 1.201 4 D HN 0.612 nan 8.370 nan 0.000 0.432 5 C N 0.539 119.928 119.300 0.148 0.000 3.284 5 C HA 0.781 5.241 4.460 -0.000 0.000 0.338 5 C C -1.120 173.803 174.990 -0.112 0.000 1.237 5 C CA -1.178 57.908 59.018 0.113 0.000 1.276 5 C CB 0.084 27.977 27.740 0.255 0.000 1.601 5 C HN 0.665 nan 8.230 nan 0.000 0.494 6 L N 1.463 122.509 121.223 -0.295 0.000 2.470 6 L HA 0.678 5.018 4.340 -0.000 0.000 0.268 6 L C -0.891 175.600 176.870 -0.631 0.000 0.964 6 L CA -0.019 54.498 54.840 -0.537 0.000 0.839 6 L CB 1.839 43.692 42.059 -0.343 0.000 1.276 6 L HN 0.991 nan 8.230 nan 0.000 0.403 7 Q N 3.466 122.764 119.800 -0.837 0.000 2.353 7 Q HA 0.583 4.923 4.340 -0.000 0.000 0.268 7 Q C -1.797 174.001 176.000 -0.338 0.000 1.045 7 Q CA -0.800 54.703 55.803 -0.500 0.000 0.811 7 Q CB 2.101 30.670 28.738 -0.281 0.000 1.305 7 Q HN 0.555 nan 8.270 nan 0.000 0.447 8 L N 3.649 124.687 121.223 -0.307 0.000 2.330 8 L HA 0.609 4.949 4.340 -0.000 0.000 0.271 8 L C -0.620 176.268 176.870 0.031 0.000 1.013 8 L CA -0.507 54.211 54.840 -0.203 0.000 0.816 8 L CB 1.833 43.577 42.059 -0.525 0.000 1.287 8 L HN 0.697 nan 8.230 nan 0.000 0.435 9 I N 0.900 121.642 120.570 0.287 0.000 2.730 9 I HA 0.572 4.742 4.170 -0.000 0.000 0.298 9 I C -0.107 176.361 176.117 0.585 0.000 1.089 9 I CA -0.955 60.606 61.300 0.435 0.000 1.041 9 I CB 2.165 40.327 38.000 0.269 0.000 1.235 9 I HN 0.720 nan 8.210 nan 0.000 0.423 10 A N 3.331 126.456 122.820 0.508 0.000 2.531 10 A HA 0.080 4.400 4.320 -0.000 0.000 0.236 10 A C -0.398 177.257 177.584 0.119 0.000 1.062 10 A CA 0.227 52.379 52.037 0.192 0.000 0.760 10 A CB -0.020 19.005 19.000 0.042 0.000 0.995 10 A HN 0.657 nan 8.150 nan 0.000 0.501 11 D N 1.597 122.015 120.400 0.030 0.000 2.473 11 D HA 0.280 4.920 4.640 -0.000 0.000 0.226 11 D C 1.261 177.556 176.300 -0.009 0.000 1.089 11 D CA 0.336 54.355 54.000 0.032 0.000 0.883 11 D CB 0.456 41.277 40.800 0.036 0.000 1.029 11 D HN 0.404 nan 8.370 nan 0.000 0.517 12 S N 2.436 118.139 115.700 0.005 0.000 2.537 12 S HA -0.124 4.346 4.470 -0.000 0.000 0.240 12 S C 1.061 175.656 174.600 -0.007 0.000 0.981 12 S CA 0.563 58.759 58.200 -0.007 0.000 0.948 12 S CB -0.153 63.051 63.200 0.007 0.000 0.759 12 S HN 0.584 nan 8.310 nan 0.000 0.531 13 E N 1.448 121.648 120.200 -0.001 0.000 2.463 13 E HA 0.090 4.440 4.350 -0.000 0.000 0.193 13 E C 0.310 176.906 176.600 -0.007 0.000 1.041 13 E CA 0.339 56.739 56.400 -0.000 0.000 0.879 13 E CB 0.525 30.230 29.700 0.009 0.000 0.997 13 E HN 0.757 nan 8.360 nan 0.000 0.478 14 T N -1.557 112.986 114.554 -0.018 0.000 2.903 14 T HA 0.471 4.821 4.350 -0.000 0.000 0.299 14 T C -2.947 171.731 174.700 -0.037 0.000 1.093 14 T CA -2.399 59.687 62.100 -0.023 0.000 1.002 14 T CB 2.153 71.008 68.868 -0.022 0.000 1.127 14 T HN -0.310 nan 8.240 nan 0.000 0.488 15 P HA 0.234 nan 4.420 nan 0.000 0.269 15 P C 0.159 177.430 177.300 -0.049 0.000 1.215 15 P CA -0.247 62.832 63.100 -0.035 0.000 0.780 15 P CB 0.199 31.886 31.700 -0.022 0.000 0.898 16 T N -0.054 114.468 114.554 -0.053 0.000 2.916 16 T HA 0.294 4.644 4.350 -0.000 0.000 0.303 16 T C 0.475 175.165 174.700 -0.016 0.000 1.025 16 T CA -0.522 61.540 62.100 -0.063 0.000 1.142 16 T CB -0.194 68.633 68.868 -0.068 0.000 0.947 16 T HN 0.148 nan 8.240 nan 0.000 0.544 17 I N 2.491 123.068 120.570 0.011 0.000 2.471 17 I HA 0.157 4.327 4.170 -0.000 0.000 0.286 17 I C 0.576 176.781 176.117 0.147 0.000 1.079 17 I CA -0.308 61.027 61.300 0.059 0.000 1.398 17 I CB 0.862 38.887 38.000 0.042 0.000 1.403 17 I HN 0.602 nan 8.210 nan 0.000 0.530 18 Q N 6.585 126.448 119.800 0.105 0.000 2.282 18 Q HA 0.584 4.924 4.340 -0.000 0.000 0.260 18 Q C -0.927 175.161 176.000 0.147 0.000 0.964 18 Q CA -0.462 55.420 55.803 0.132 0.000 0.880 18 Q CB 1.677 30.456 28.738 0.069 0.000 1.286 18 Q HN 0.488 nan 8.270 nan 0.000 0.445 19 K N 0.766 121.303 120.400 0.227 0.000 2.600 19 K HA 0.430 4.750 4.320 -0.000 0.000 0.262 19 K C -0.356 176.400 176.600 0.260 0.000 0.935 19 K CA 0.181 56.580 56.287 0.186 0.000 0.866 19 K CB 0.838 33.393 32.500 0.092 0.000 1.354 19 K HN 0.652 nan 8.250 nan 0.000 0.419 20 G N 2.908 111.808 108.800 0.167 0.000 2.379 20 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.297 20 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.297 20 G C 0.264 175.345 174.900 0.301 0.000 1.004 20 G CA 1.724 46.937 45.100 0.188 0.000 0.921 20 G HN 2.112 nan 8.290 nan 0.000 0.511 21 S N -4.070 111.755 115.700 0.208 0.000 3.561 21 S HA -0.276 4.194 4.470 -0.000 0.000 0.318 21 S C 0.207 174.856 174.600 0.082 0.000 1.181 21 S CA 1.753 60.029 58.200 0.126 0.000 0.916 21 S CB -2.237 61.006 63.200 0.071 0.000 0.966 21 S HN 1.730 nan 8.310 nan 0.000 0.550 22 Y N 0.534 120.851 120.300 0.029 0.000 2.524 22 Y HA 0.677 5.227 4.550 -0.000 0.000 0.344 22 Y C 0.791 176.623 175.900 -0.113 0.000 1.012 22 Y CA -0.587 57.458 58.100 -0.093 0.000 1.068 22 Y CB 2.226 40.603 38.460 -0.138 0.000 1.249 22 Y HN 0.255 nan 8.280 nan 0.000 0.468 23 T N 3.707 118.162 114.554 -0.164 0.000 2.779 23 T HA 0.529 4.879 4.350 -0.000 0.000 0.280 23 T C -1.242 173.252 174.700 -0.344 0.000 0.987 23 T CA -0.492 61.534 62.100 -0.123 0.000 0.966 23 T CB 0.050 68.857 68.868 -0.101 0.000 0.933 23 T HN 0.205 nan 8.240 nan 0.000 0.442 24 F N 1.779 121.700 119.950 -0.048 0.000 2.467 24 F HA 0.462 4.989 4.527 -0.000 0.000 0.336 24 F C 0.298 175.939 175.800 -0.265 0.000 1.123 24 F CA -1.155 56.777 58.000 -0.114 0.000 0.964 24 F CB 1.174 40.131 39.000 -0.073 0.000 1.136 24 F HN 0.201 nan 8.300 nan 0.000 0.447 25 V N 4.839 124.559 119.914 -0.324 0.000 2.655 25 V HA 0.117 4.237 4.120 -0.000 0.000 0.300 25 V C -2.116 173.457 176.094 -0.869 0.000 1.044 25 V CA -1.331 60.546 62.300 -0.704 0.000 1.095 25 V CB 0.528 31.604 31.823 -1.244 0.000 0.952 25 V HN 0.486 nan 8.190 nan 0.000 0.485 26 P HA 0.196 nan 4.420 nan 0.000 0.284 26 P C -0.913 176.180 177.300 -0.343 0.000 1.343 26 P CA -0.201 62.688 63.100 -0.352 0.000 0.826 26 P CB 0.216 31.808 31.700 -0.180 0.000 0.956 27 W N 4.048 125.377 121.300 0.049 0.000 2.283 27 W HA 0.544 5.204 4.660 -0.000 0.000 0.341 27 W C -0.141 176.405 176.519 0.045 0.000 1.206 27 W CA -0.732 56.648 57.345 0.059 0.000 1.294 27 W CB 0.685 30.197 29.460 0.087 0.000 1.154 27 W HN 0.157 nan 8.180 nan 0.000 0.613 28 L N 2.604 124.052 121.223 0.375 0.000 2.422 28 L HA 0.468 4.808 4.340 -0.000 0.000 0.264 28 L C -1.057 175.914 176.870 0.168 0.000 0.984 28 L CA -1.089 53.875 54.840 0.207 0.000 0.819 28 L CB 1.573 43.729 42.059 0.161 0.000 1.330 28 L HN 0.340 nan 8.230 nan 0.000 0.410 29 L N 2.707 123.990 121.223 0.099 0.000 2.462 29 L HA 0.243 4.583 4.340 -0.000 0.000 0.272 29 L C 1.067 177.976 176.870 0.065 0.000 1.166 29 L CA 1.127 55.994 54.840 0.044 0.000 0.880 29 L CB 1.074 43.146 42.059 0.022 0.000 1.142 29 L HN 0.861 nan 8.230 nan 0.000 0.473 30 S N 4.953 120.678 115.700 0.043 0.000 2.355 30 S HA 0.260 4.730 4.470 -0.000 0.000 0.216 30 S C 0.037 174.763 174.600 0.211 0.000 1.037 30 S CA 0.575 58.849 58.200 0.123 0.000 0.955 30 S CB -0.040 63.242 63.200 0.137 0.000 0.877 30 S HN 0.691 nan 8.310 nan 0.000 0.488 31 F N 0.022 119.979 119.950 0.011 0.000 2.725 31 F HA 0.704 5.231 4.527 -0.000 0.000 0.309 31 F C -1.318 174.483 175.800 0.000 0.000 1.132 31 F CA -1.169 56.836 58.000 0.008 0.000 0.957 31 F CB 1.104 40.110 39.000 0.009 0.000 1.286 31 F HN 0.008 nan 8.300 nan 0.000 0.440 32 K N 2.917 123.359 120.400 0.070 0.000 2.443 32 K HA 0.666 4.986 4.320 -0.000 0.000 0.252 32 K C -1.776 174.934 176.600 0.184 0.000 0.933 32 K CA -0.885 55.379 56.287 -0.039 0.000 0.792 32 K CB 2.195 34.672 32.500 -0.037 0.000 1.185 32 K HN 1.015 nan 8.250 nan 0.000 0.425 33 R N 3.066 123.669 120.500 0.172 0.000 2.502 33 R HA 0.486 4.826 4.340 -0.000 0.000 0.298 33 R C -0.621 175.749 176.300 0.117 0.000 1.018 33 R CA 0.321 56.540 56.100 0.198 0.000 0.899 33 R CB 1.406 31.897 30.300 0.317 0.000 1.181 33 R HN 0.934 nan 8.270 nan 0.000 0.444 34 G N 1.483 110.332 108.800 0.083 0.000 2.548 34 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.208 34 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.208 34 G C 0.079 175.008 174.900 0.049 0.000 1.308 34 G CA -0.046 45.092 45.100 0.063 0.000 0.924 34 G HN 0.805 nan 8.290 nan 0.000 0.540 35 S N -1.589 114.139 115.700 0.047 0.000 2.604 35 S HA 0.558 5.028 4.470 -0.000 0.000 0.235 35 S C 2.237 176.865 174.600 0.046 0.000 1.043 35 S CA 1.228 59.451 58.200 0.037 0.000 0.997 35 S CB 0.677 63.896 63.200 0.032 0.000 0.956 35 S HN 2.175 nan 8.310 nan 0.000 0.535 36 A N 1.427 124.295 122.820 0.080 0.000 2.070 36 A HA 0.383 4.703 4.320 -0.000 0.000 0.220 36 A C 0.709 178.352 177.584 0.097 0.000 1.159 36 A CA 0.720 52.837 52.037 0.133 0.000 0.656 36 A CB -0.409 18.730 19.000 0.232 0.000 0.800 36 A HN 0.571 nan 8.150 nan 0.000 0.453 37 L N -0.860 120.385 121.223 0.038 0.000 2.408 37 L HA 0.558 4.898 4.340 -0.000 0.000 0.268 37 L C -0.637 176.188 176.870 -0.075 0.000 0.986 37 L CA -0.478 54.329 54.840 -0.055 0.000 0.820 37 L CB 2.278 44.287 42.059 -0.084 0.000 1.303 37 L HN 0.160 nan 8.230 nan 0.000 0.411 38 E N 0.989 121.129 120.200 -0.099 0.000 2.369 38 E HA 0.358 4.708 4.350 -0.000 0.000 0.270 38 E C -1.425 175.114 176.600 -0.101 0.000 0.909 38 E CA -0.887 55.463 56.400 -0.083 0.000 0.775 38 E CB 2.718 32.385 29.700 -0.054 0.000 1.270 38 E HN 0.590 nan 8.360 nan 0.000 0.445 39 E N 1.920 122.073 120.200 -0.079 0.000 2.216 39 E HA 0.415 4.765 4.350 -0.000 0.000 0.279 39 E C -0.718 175.862 176.600 -0.033 0.000 0.997 39 E CA -0.753 55.609 56.400 -0.064 0.000 0.817 39 E CB 1.763 31.435 29.700 -0.046 0.000 1.096 39 E HN 0.153 nan 8.360 nan 0.000 0.393 40 K N 3.078 123.467 120.400 -0.019 0.000 2.581 40 K HA 0.081 4.401 4.320 -0.000 0.000 0.249 40 K C -0.962 175.641 176.600 0.005 0.000 0.966 40 K CA -0.483 55.796 56.287 -0.012 0.000 0.811 40 K CB 1.096 33.579 32.500 -0.028 0.000 1.223 40 K HN 0.702 nan 8.250 nan 0.000 0.438 41 E N 3.366 123.570 120.200 0.008 0.000 2.199 41 E HA -0.383 3.967 4.350 -0.000 0.000 0.208 41 E C -0.380 176.239 176.600 0.032 0.000 1.310 41 E CA 0.896 57.300 56.400 0.006 0.000 0.709 41 E CB -1.274 28.414 29.700 -0.020 0.000 1.127 41 E HN 0.938 nan 8.360 nan 0.000 0.354 42 N N -0.701 118.052 118.700 0.089 0.000 2.782 42 N HA -0.211 4.529 4.740 -0.000 0.000 0.251 42 N C -0.682 174.989 175.510 0.269 0.000 1.101 42 N CA 1.643 54.815 53.050 0.203 0.000 0.764 42 N CB -0.141 38.432 38.487 0.143 0.000 1.122 42 N HN 0.350 nan 8.380 nan 0.000 0.561 43 K N 0.076 120.563 120.400 0.144 0.000 2.466 43 K HA 0.582 4.902 4.320 -0.000 0.000 0.260 43 K C -0.421 176.191 176.600 0.021 0.000 1.011 43 K CA -0.703 55.662 56.287 0.131 0.000 0.871 43 K CB 1.565 34.109 32.500 0.073 0.000 1.404 43 K HN 0.007 nan 8.250 nan 0.000 0.450 44 I N 2.560 123.111 120.570 -0.033 0.000 2.321 44 I HA 0.189 4.359 4.170 -0.000 0.000 0.291 44 I C -0.812 175.213 176.117 -0.153 0.000 0.998 44 I CA -0.867 60.332 61.300 -0.168 0.000 1.227 44 I CB 1.018 38.809 38.000 -0.349 0.000 1.368 44 I HN 0.252 nan 8.210 nan 0.000 0.466 45 L N 8.576 129.715 121.223 -0.140 0.000 2.289 45 L HA 0.443 4.783 4.340 -0.000 0.000 0.285 45 L C -0.399 176.371 176.870 -0.167 0.000 1.049 45 L CA -0.209 54.552 54.840 -0.131 0.000 0.804 45 L CB 1.496 43.502 42.059 -0.088 0.000 1.195 45 L HN 0.272 nan 8.230 nan 0.000 0.428 46 V N 6.437 126.235 119.914 -0.195 0.000 2.461 46 V HA 0.345 4.465 4.120 -0.000 0.000 0.275 46 V C 0.701 176.732 176.094 -0.105 0.000 1.047 46 V CA -0.498 61.669 62.300 -0.221 0.000 0.955 46 V CB 0.944 32.573 31.823 -0.324 0.000 0.988 46 V HN 0.771 nan 8.190 nan 0.000 0.471 47 K N 2.673 123.049 120.400 -0.040 0.000 2.360 47 K HA 0.347 4.667 4.320 -0.000 0.000 0.196 47 K C 0.176 176.797 176.600 0.035 0.000 1.049 47 K CA 0.200 56.484 56.287 -0.005 0.000 1.049 47 K CB 0.980 33.481 32.500 0.002 0.000 0.881 47 K HN 0.691 nan 8.250 nan 0.000 0.542 48 E N 1.138 121.395 120.200 0.094 0.000 2.263 48 E HA 0.116 4.466 4.350 -0.000 0.000 0.268 48 E C -0.865 175.854 176.600 0.198 0.000 0.884 48 E CA -0.436 56.038 56.400 0.124 0.000 0.766 48 E CB 2.126 31.904 29.700 0.130 0.000 1.196 48 E HN 0.031 nan 8.360 nan 0.000 0.416 49 T N 0.182 114.809 114.554 0.122 0.000 2.899 49 T HA 0.709 5.059 4.350 -0.000 0.000 0.295 49 T C 0.546 175.324 174.700 0.130 0.000 1.033 49 T CA 0.330 62.510 62.100 0.134 0.000 1.084 49 T CB 1.280 70.176 68.868 0.047 0.000 0.979 49 T HN 0.678 nan 8.240 nan 0.000 0.532 50 G N 0.967 109.847 108.800 0.134 0.000 2.344 50 G HA2 0.356 4.316 3.960 -0.000 0.000 0.282 50 G HA3 0.356 4.316 3.960 -0.000 0.000 0.282 50 G C -2.109 172.696 174.900 -0.158 0.000 1.281 50 G CA -1.065 44.004 45.100 -0.053 0.000 0.877 50 G HN 0.704 nan 8.290 nan 0.000 0.494 51 Y N -0.065 120.153 120.300 -0.138 0.000 2.328 51 Y HA 0.733 5.283 4.550 -0.000 0.000 0.337 51 Y C -0.240 175.553 175.900 -0.178 0.000 1.008 51 Y CA -0.249 57.846 58.100 -0.009 0.000 1.129 51 Y CB 1.455 39.922 38.460 0.011 0.000 1.185 51 Y HN 0.361 nan 8.280 nan 0.000 0.476 52 F N 2.953 123.024 119.950 0.202 0.000 2.546 52 F HA 0.406 4.933 4.527 -0.000 0.000 0.320 52 F C -0.741 175.212 175.800 0.255 0.000 1.076 52 F CA -1.421 56.691 58.000 0.187 0.000 0.928 52 F CB 1.280 40.330 39.000 0.084 0.000 1.189 52 F HN 0.280 nan 8.300 nan 0.000 0.465 53 F N 4.235 124.366 119.950 0.303 0.000 2.405 53 F HA 0.698 5.225 4.527 -0.000 0.000 0.355 53 F C -0.872 175.081 175.800 0.256 0.000 1.121 53 F CA -1.021 57.122 58.000 0.238 0.000 1.112 53 F CB 0.283 39.398 39.000 0.192 0.000 1.126 53 F HN 0.250 nan 8.300 nan 0.000 0.481 54 I N 7.691 128.045 120.570 -0.361 0.000 2.530 54 I HA 0.411 4.581 4.170 -0.000 0.000 0.297 54 I C -1.194 174.630 176.117 -0.487 0.000 1.011 54 I CA -1.046 60.064 61.300 -0.317 0.000 1.107 54 I CB 1.730 39.708 38.000 -0.037 0.000 1.285 54 I HN 0.628 nan 8.210 nan 0.000 0.436 55 Y N 2.840 122.928 120.300 -0.353 0.000 2.597 55 Y HA 0.950 5.500 4.550 -0.000 0.000 0.340 55 Y C -0.521 175.360 175.900 -0.031 0.000 1.097 55 Y CA -1.244 56.663 58.100 -0.322 0.000 1.037 55 Y CB 1.783 40.103 38.460 -0.233 0.000 1.305 55 Y HN 0.643 nan 8.280 nan 0.000 0.463 56 G N 1.065 109.843 108.800 -0.036 0.000 2.667 56 G HA2 0.493 4.453 3.960 -0.000 0.000 0.294 56 G HA3 0.493 4.453 3.960 -0.000 0.000 0.294 56 G C -2.612 172.195 174.900 -0.155 0.000 1.467 56 G CA -0.962 44.155 45.100 0.028 0.000 0.852 56 G HN 0.883 nan 8.290 nan 0.000 0.521 57 Q N 0.096 119.650 119.800 -0.410 0.000 2.345 57 Q HA 0.718 5.058 4.340 -0.000 0.000 0.275 57 Q C -1.869 173.808 176.000 -0.538 0.000 1.063 57 Q CA -0.742 54.798 55.803 -0.439 0.000 0.819 57 Q CB 3.011 31.387 28.738 -0.603 0.000 1.356 57 Q HN 0.548 nan 8.270 nan 0.000 0.418 58 V N 3.489 123.130 119.914 -0.456 0.000 2.760 58 V HA 0.413 4.533 4.120 -0.000 0.000 0.309 58 V C -0.823 174.935 176.094 -0.561 0.000 1.077 58 V CA -0.829 61.112 62.300 -0.599 0.000 0.910 58 V CB 2.023 33.289 31.823 -0.929 0.000 1.008 58 V HN 0.810 nan 8.190 nan 0.000 0.424 59 L N 4.829 125.772 121.223 -0.466 0.000 2.255 59 L HA 0.543 4.883 4.340 -0.000 0.000 0.289 59 L C -1.282 175.354 176.870 -0.390 0.000 1.046 59 L CA -0.384 54.281 54.840 -0.292 0.000 0.816 59 L CB 0.540 42.522 42.059 -0.128 0.000 1.197 59 L HN 0.646 nan 8.230 nan 0.000 0.427 60 Y N 2.309 122.595 120.300 -0.023 0.000 2.327 60 Y HA 0.189 4.739 4.550 -0.000 0.000 0.336 60 Y C 1.272 177.158 175.900 -0.024 0.000 1.035 60 Y CA -0.429 57.652 58.100 -0.033 0.000 1.165 60 Y CB 1.465 39.905 38.460 -0.034 0.000 1.181 60 Y HN 0.563 nan 8.280 nan 0.000 0.494 61 T N -1.952 112.661 114.554 0.098 0.000 3.380 61 T HA 0.138 4.488 4.350 -0.000 0.000 0.289 61 T C -0.688 174.043 174.700 0.052 0.000 1.012 61 T CA -0.599 61.534 62.100 0.056 0.000 0.944 61 T CB -0.206 68.673 68.868 0.019 0.000 1.172 61 T HN 0.466 nan 8.240 nan 0.000 0.502 62 D N 2.084 122.528 120.400 0.074 0.000 2.256 62 D HA 0.248 4.888 4.640 -0.000 0.000 0.246 62 D C 0.656 176.967 176.300 0.018 0.000 1.042 62 D CA -0.736 53.287 54.000 0.039 0.000 0.841 62 D CB 1.929 42.752 40.800 0.039 0.000 1.223 62 D HN 0.416 nan 8.370 nan 0.000 0.470 63 K N 1.143 121.552 120.400 0.015 0.000 2.520 63 K HA 0.121 4.441 4.320 -0.000 0.000 0.205 63 K C 0.112 176.728 176.600 0.027 0.000 1.035 63 K CA -0.250 56.048 56.287 0.019 0.000 1.188 63 K CB -0.319 32.196 32.500 0.025 0.000 0.894 63 K HN 0.090 nan 8.250 nan 0.000 0.497 64 T N 2.644 117.196 114.554 -0.004 0.000 3.953 64 T HA -0.066 4.284 4.350 -0.000 0.000 0.236 64 T C 0.142 174.838 174.700 -0.007 0.000 0.861 64 T CA 0.251 62.363 62.100 0.020 0.000 0.909 64 T CB -1.311 67.528 68.868 -0.050 0.000 1.240 64 T HN 0.648 nan 8.240 nan 0.000 0.683 65 Y N -1.220 119.052 120.300 -0.046 0.000 3.301 65 Y HA -0.429 4.121 4.550 -0.000 0.000 0.468 65 Y C 0.055 175.916 175.900 -0.065 0.000 1.042 65 Y CA 1.091 59.163 58.100 -0.047 0.000 2.777 65 Y CB -1.691 36.744 38.460 -0.042 0.000 0.812 65 Y HN 0.554 nan 8.280 nan 0.000 0.542 66 A N 1.330 123.589 122.820 -0.936 0.000 2.456 66 A HA 0.732 5.052 4.320 -0.000 0.000 0.288 66 A C -0.626 176.579 177.584 -0.631 0.000 1.042 66 A CA -0.465 51.099 52.037 -0.788 0.000 0.738 66 A CB 1.057 19.439 19.000 -1.030 0.000 1.266 66 A HN 0.296 nan 8.150 nan 0.000 0.407 67 M N 1.018 120.295 119.600 -0.537 0.000 2.690 67 M HA 0.886 5.365 4.480 -0.000 0.000 0.302 67 M C 0.348 176.181 176.300 -0.778 0.000 1.234 67 M CA -0.221 54.647 55.300 -0.719 0.000 0.853 67 M CB 1.868 33.890 32.600 -0.964 0.000 1.748 67 M HN 1.530 nan 8.290 nan 0.000 0.469 68 G N 0.345 108.649 108.800 -0.827 0.000 2.316 68 G HA2 0.493 4.453 3.960 -0.000 0.000 0.296 68 G HA3 0.493 4.453 3.960 -0.000 0.000 0.296 68 G C -1.845 173.050 174.900 -0.008 0.000 1.399 68 G CA -0.763 44.115 45.100 -0.370 0.000 0.833 68 G HN 1.031 nan 8.290 nan 0.000 0.565 69 H N -1.518 117.563 119.070 0.017 0.000 2.941 69 H HA 0.818 5.374 4.556 -0.000 0.000 0.344 69 H C -1.386 173.935 175.328 -0.011 0.000 1.235 69 H CA -1.122 54.934 56.048 0.014 0.000 1.149 69 H CB 1.599 31.392 29.762 0.052 0.000 1.885 69 H HN 0.578 nan 8.280 nan 0.000 0.558 70 L N 1.417 122.675 121.223 0.058 0.000 2.386 70 L HA 0.493 4.833 4.340 -0.000 0.000 0.271 70 L C -0.316 176.574 176.870 0.033 0.000 0.993 70 L CA -0.856 53.989 54.840 0.007 0.000 0.819 70 L CB 2.430 44.504 42.059 0.023 0.000 1.294 70 L HN 0.427 nan 8.230 nan 0.000 0.414 71 I N 2.785 123.383 120.570 0.048 0.000 2.307 71 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 71 I C -0.257 175.883 176.117 0.038 0.000 1.021 71 I CA -0.155 61.194 61.300 0.081 0.000 1.224 71 I CB 1.306 39.450 38.000 0.241 0.000 1.376 71 I HN 0.640 nan 8.210 nan 0.000 0.470 72 Q N 6.105 125.928 119.800 0.038 0.000 2.297 72 Q HA 0.592 4.932 4.340 -0.000 0.000 0.268 72 Q C -0.587 175.420 176.000 0.011 0.000 1.045 72 Q CA -1.004 54.801 55.803 0.004 0.000 0.861 72 Q CB 3.010 31.752 28.738 0.006 0.000 1.344 72 Q HN 0.477 nan 8.270 nan 0.000 0.452 73 R N 1.252 121.735 120.500 -0.029 0.000 2.480 73 R HA 0.330 4.670 4.340 -0.000 0.000 0.306 73 R C -1.203 175.073 176.300 -0.041 0.000 0.958 73 R CA -0.531 55.545 56.100 -0.040 0.000 0.861 73 R CB 1.044 31.306 30.300 -0.063 0.000 1.171 73 R HN 0.488 nan 8.270 nan 0.000 0.445 74 K N 4.222 124.596 120.400 -0.044 0.000 2.292 74 K HA 0.219 4.539 4.320 -0.000 0.000 0.270 74 K C -0.594 175.971 176.600 -0.058 0.000 1.062 74 K CA -0.472 55.788 56.287 -0.046 0.000 0.916 74 K CB 1.587 34.061 32.500 -0.044 0.000 1.166 74 K HN 0.378 nan 8.250 nan 0.000 0.458 75 K N 1.681 122.053 120.400 -0.047 0.000 2.401 75 K HA 0.007 4.327 4.320 -0.000 0.000 0.278 75 K C 1.188 177.752 176.600 -0.061 0.000 1.018 75 K CA -0.321 55.937 56.287 -0.049 0.000 0.981 75 K CB 0.908 33.402 32.500 -0.009 0.000 0.933 75 K HN 0.261 nan 8.250 nan 0.000 0.477 76 V N 1.563 121.409 119.914 -0.114 0.000 2.488 76 V HA -0.134 3.986 4.120 -0.000 0.000 0.246 76 V C 0.657 176.760 176.094 0.014 0.000 1.046 76 V CA 1.010 63.237 62.300 -0.123 0.000 1.053 76 V CB -0.751 30.886 31.823 -0.311 0.000 0.679 76 V HN 0.683 nan 8.190 nan 0.000 0.458 77 H N -0.645 118.376 119.070 -0.081 0.000 2.466 77 H HA 0.690 5.246 4.556 -0.000 0.000 0.338 77 H C -1.091 174.122 175.328 -0.192 0.000 1.091 77 H CA -0.802 55.142 56.048 -0.172 0.000 1.207 77 H CB 2.071 31.767 29.762 -0.110 0.000 1.466 77 H HN 0.082 nan 8.280 nan 0.000 0.493 78 V N 3.912 123.681 119.914 -0.242 0.000 2.735 78 V HA 0.368 4.488 4.120 -0.000 0.000 0.310 78 V C -0.856 174.967 176.094 -0.452 0.000 1.061 78 V CA -0.882 61.310 62.300 -0.179 0.000 0.913 78 V CB 1.685 33.453 31.823 -0.091 0.000 1.005 78 V HN 0.539 nan 8.190 nan 0.000 0.428 79 F N 1.307 121.264 119.950 0.013 0.000 2.551 79 F HA 0.772 5.299 4.527 -0.000 0.000 0.316 79 F C 1.138 176.938 175.800 -0.001 0.000 1.089 79 F CA 0.442 58.443 58.000 0.001 0.000 0.915 79 F CB 1.894 40.895 39.000 0.002 0.000 1.186 79 F HN 0.864 nan 8.300 nan 0.000 0.456 80 G N 2.306 111.206 108.800 0.166 0.000 2.685 80 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.329 80 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.329 80 G C 0.560 175.494 174.900 0.058 0.000 1.271 80 G CA 0.888 46.045 45.100 0.095 0.000 1.003 80 G HN 0.887 nan 8.290 nan 0.000 0.549 81 D N 1.674 122.106 120.400 0.054 0.000 2.395 81 D HA 0.199 4.839 4.640 -0.000 0.000 0.226 81 D C 0.637 176.959 176.300 0.037 0.000 1.146 81 D CA 0.319 54.340 54.000 0.034 0.000 0.830 81 D CB -0.291 40.525 40.800 0.026 0.000 0.958 81 D HN 0.683 nan 8.370 nan 0.000 0.501 82 E N 0.054 120.288 120.200 0.056 0.000 2.418 82 E HA 0.126 4.476 4.350 -0.000 0.000 0.261 82 E C -0.441 176.176 176.600 0.029 0.000 1.070 82 E CA -0.463 55.970 56.400 0.055 0.000 0.931 82 E CB 0.913 30.670 29.700 0.096 0.000 0.954 82 E HN 0.097 nan 8.360 nan 0.000 0.439 83 L N 2.046 123.280 121.223 0.019 0.000 2.292 83 L HA 0.026 4.366 4.340 -0.000 0.000 0.284 83 L C 1.299 178.170 176.870 0.001 0.000 1.065 83 L CA 0.520 55.362 54.840 0.004 0.000 0.806 83 L CB 1.392 43.449 42.059 -0.002 0.000 1.175 83 L HN 0.562 nan 8.230 nan 0.000 0.431 84 S N 3.059 118.753 115.700 -0.009 0.000 2.561 84 S HA 0.093 4.563 4.470 -0.000 0.000 0.225 84 S C 0.469 175.055 174.600 -0.023 0.000 0.977 84 S CA 0.042 58.233 58.200 -0.015 0.000 0.926 84 S CB 0.072 63.257 63.200 -0.025 0.000 0.769 84 S HN 0.379 nan 8.310 nan 0.000 0.533 85 L N 2.727 123.935 121.223 -0.025 0.000 2.319 85 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 85 L C -1.391 175.460 176.870 -0.033 0.000 1.005 85 L CA -0.539 54.281 54.840 -0.033 0.000 0.828 85 L CB 1.535 43.571 42.059 -0.039 0.000 1.227 85 L HN 0.049 nan 8.230 nan 0.000 0.415 86 V N 3.669 123.558 119.914 -0.042 0.000 2.448 86 V HA 0.353 4.473 4.120 -0.000 0.000 0.295 86 V C 0.379 176.427 176.094 -0.076 0.000 1.025 86 V CA -0.604 61.662 62.300 -0.055 0.000 0.859 86 V CB 2.000 33.786 31.823 -0.061 0.000 0.988 86 V HN 0.824 nan 8.190 nan 0.000 0.431 87 T N 5.438 119.943 114.554 -0.081 0.000 2.738 87 T HA 0.335 4.685 4.350 -0.000 0.000 0.298 87 T C 0.870 175.454 174.700 -0.193 0.000 0.962 87 T CA -0.467 61.574 62.100 -0.099 0.000 0.972 87 T CB 0.405 69.240 68.868 -0.054 0.000 0.928 87 T HN 0.303 nan 8.240 nan 0.000 0.474 88 L N 4.857 125.891 121.223 -0.316 0.000 2.007 88 L HA 0.385 4.725 4.340 -0.000 0.000 0.205 88 L C 0.360 176.613 176.870 -1.028 0.000 1.073 88 L CA 1.517 55.910 54.840 -0.745 0.000 0.744 88 L CB -0.811 40.692 42.059 -0.927 0.000 0.898 88 L HN 0.707 nan 8.230 nan 0.000 0.435 89 F N -1.367 118.573 119.950 -0.017 0.000 2.588 89 F HA 0.604 5.131 4.527 -0.000 0.000 0.310 89 F C 0.178 175.930 175.800 -0.079 0.000 1.082 89 F CA -1.064 56.912 58.000 -0.040 0.000 0.929 89 F CB 1.576 40.548 39.000 -0.045 0.000 1.254 89 F HN -0.115 nan 8.300 nan 0.000 0.455 90 R N 1.105 121.643 120.500 0.063 0.000 2.668 90 R HA 0.885 5.225 4.340 -0.000 0.000 0.272 90 R C -1.777 174.457 176.300 -0.110 0.000 1.019 90 R CA -0.708 55.349 56.100 -0.073 0.000 0.894 90 R CB 1.659 31.922 30.300 -0.062 0.000 1.228 90 R HN 0.954 nan 8.270 nan 0.000 0.460 91 c N 1.099 119.559 118.600 -0.233 0.000 3.080 91 c HA 0.880 5.450 4.570 -0.000 0.000 0.307 91 c C -0.538 173.453 174.090 -0.166 0.000 1.311 91 c CA -0.950 55.279 56.329 -0.167 0.000 1.533 91 c CB 0.756 43.183 42.510 -0.138 0.000 1.970 91 c HN 0.875 nan 8.230 nan 0.000 0.467 92 I N 1.237 121.739 120.570 -0.113 0.000 2.686 92 I HA 0.479 4.648 4.170 -0.000 0.000 0.295 92 I C -1.122 174.933 176.117 -0.103 0.000 1.114 92 I CA -0.342 60.871 61.300 -0.145 0.000 1.038 92 I CB 2.065 39.985 38.000 -0.133 0.000 1.238 92 I HN 0.597 nan 8.210 nan 0.000 0.420 93 Q N 4.151 123.861 119.800 -0.150 0.000 2.304 93 Q HA 0.423 4.763 4.340 -0.000 0.000 0.270 93 Q C -1.126 174.798 176.000 -0.127 0.000 1.035 93 Q CA -0.758 54.994 55.803 -0.086 0.000 0.781 93 Q CB 2.635 31.361 28.738 -0.019 0.000 1.261 93 Q HN 0.491 nan 8.270 nan 0.000 0.444 94 N N 2.349 121.007 118.700 -0.071 0.000 2.492 94 N HA 0.249 4.989 4.740 -0.000 0.000 0.260 94 N C -0.210 175.274 175.510 -0.042 0.000 1.215 94 N CA 0.201 53.215 53.050 -0.060 0.000 0.923 94 N CB 0.661 39.149 38.487 0.000 0.000 1.092 94 N HN 0.393 nan 8.380 nan 0.000 0.448 95 M N 1.954 121.529 119.600 -0.042 0.000 2.508 95 M HA 0.510 4.990 4.480 -0.000 0.000 0.327 95 M C -2.062 174.251 176.300 0.022 0.000 1.160 95 M CA -2.177 53.116 55.300 -0.012 0.000 0.980 95 M CB 0.663 33.242 32.600 -0.035 0.000 1.693 95 M HN 0.208 nan 8.290 nan 0.000 0.452 96 P HA 0.345 nan 4.420 nan 0.000 0.281 96 P C 0.243 177.561 177.300 0.030 0.000 1.281 96 P CA -0.320 62.798 63.100 0.029 0.000 0.811 96 P CB 1.069 32.784 31.700 0.026 0.000 1.154 97 E N -0.596 119.620 120.200 0.027 0.000 2.140 97 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 97 E C 1.329 177.941 176.600 0.020 0.000 0.973 97 E CA 1.323 57.738 56.400 0.025 0.000 0.829 97 E CB -0.603 29.110 29.700 0.021 0.000 0.781 97 E HN 0.592 nan 8.360 nan 0.000 0.466 98 T N -0.921 113.644 114.554 0.019 0.000 2.645 98 T HA -0.035 4.315 4.350 -0.000 0.000 0.233 98 T C 0.946 175.656 174.700 0.018 0.000 1.158 98 T CA 0.538 62.648 62.100 0.017 0.000 1.610 98 T CB -0.471 68.406 68.868 0.015 0.000 1.059 98 T HN 0.072 nan 8.240 nan 0.000 0.395 99 L N 2.973 124.207 121.223 0.019 0.000 2.417 99 L HA 0.401 4.741 4.340 -0.000 0.000 0.258 99 L C -2.568 174.317 176.870 0.025 0.000 1.088 99 L CA -2.196 52.656 54.840 0.020 0.000 0.975 99 L CB 0.741 42.811 42.059 0.018 0.000 1.341 99 L HN 0.240 nan 8.230 nan 0.000 0.431 100 P HA -0.024 nan 4.420 nan 0.000 0.258 100 P C -0.622 176.704 177.300 0.043 0.000 1.187 100 P CA 0.473 63.595 63.100 0.037 0.000 0.767 100 P CB 0.247 31.969 31.700 0.037 0.000 0.770 101 N N 3.011 121.741 118.700 0.050 0.000 2.946 101 N HA 0.121 4.861 4.740 -0.000 0.000 0.213 101 N C -1.331 174.218 175.510 0.065 0.000 1.440 101 N CA -0.318 52.763 53.050 0.051 0.000 0.745 101 N CB 0.439 38.948 38.487 0.036 0.000 1.471 101 N HN 0.281 nan 8.380 nan 0.000 0.569 102 N N 0.977 119.736 118.700 0.099 0.000 2.399 102 N HA 0.262 5.002 4.740 -0.000 0.000 0.284 102 N C -0.553 175.059 175.510 0.169 0.000 1.025 102 N CA -0.267 52.855 53.050 0.120 0.000 0.885 102 N CB 1.992 40.550 38.487 0.118 0.000 1.339 102 N HN 0.297 nan 8.380 nan 0.000 0.487 103 S N 0.264 116.037 115.700 0.120 0.000 2.525 103 S HA 0.550 5.020 4.470 -0.000 0.000 0.290 103 S C -0.094 174.610 174.600 0.174 0.000 1.152 103 S CA -0.737 57.522 58.200 0.098 0.000 1.072 103 S CB 1.404 64.631 63.200 0.044 0.000 1.027 103 S HN 0.562 nan 8.310 nan 0.000 0.500 104 c N 4.620 123.366 118.600 0.243 0.000 2.369 104 c HA 0.713 5.283 4.570 -0.000 0.000 0.322 104 c C -0.938 173.341 174.090 0.315 0.000 1.258 104 c CA -0.734 55.761 56.329 0.278 0.000 1.487 104 c CB -0.239 42.445 42.510 0.289 0.000 2.165 104 c HN 0.984 nan 8.230 nan 0.000 0.483 105 Y N 4.434 124.815 120.300 0.136 0.000 2.387 105 Y HA 0.693 5.243 4.550 -0.000 0.000 0.336 105 Y C -0.037 175.933 175.900 0.116 0.000 1.067 105 Y CA 0.170 58.349 58.100 0.132 0.000 1.114 105 Y CB 1.525 40.059 38.460 0.123 0.000 1.208 105 Y HN 0.782 nan 8.280 nan 0.000 0.458 106 S N 3.689 119.142 115.700 -0.413 0.000 2.535 106 S HA 0.879 5.349 4.470 -0.000 0.000 0.272 106 S C -1.754 172.544 174.600 -0.502 0.000 1.149 106 S CA 0.001 58.049 58.200 -0.253 0.000 0.888 106 S CB 0.907 64.036 63.200 -0.118 0.000 1.110 106 S HN 1.244 nan 8.310 nan 0.000 0.463 107 A N 2.115 124.694 122.820 -0.401 0.000 2.609 107 A HA 1.036 5.356 4.320 -0.000 0.000 0.291 107 A C -0.053 176.997 177.584 -0.890 0.000 1.096 107 A CA -0.200 51.474 52.037 -0.605 0.000 0.684 107 A CB 1.130 19.908 19.000 -0.370 0.000 1.282 107 A HN 1.765 nan 8.150 nan 0.000 0.412 108 G N -0.857 107.214 108.800 -1.215 0.000 2.495 108 G HA2 0.557 4.517 3.960 -0.000 0.000 0.294 108 G HA3 0.557 4.517 3.960 -0.000 0.000 0.294 108 G C -1.693 173.076 174.900 -0.219 0.000 1.397 108 G CA -0.557 43.963 45.100 -0.967 0.000 0.790 108 G HN 0.785 nan 8.290 nan 0.000 0.486 109 I N 0.608 121.332 120.570 0.257 0.000 2.460 109 I HA 0.698 4.868 4.170 -0.000 0.000 0.298 109 I C 0.374 176.775 176.117 0.473 0.000 0.989 109 I CA -0.736 60.800 61.300 0.395 0.000 1.173 109 I CB 1.913 40.129 38.000 0.360 0.000 1.338 109 I HN 0.789 nan 8.210 nan 0.000 0.456 110 A N 4.762 127.827 122.820 0.408 0.000 2.556 110 A HA 0.701 5.021 4.320 -0.000 0.000 0.294 110 A C -1.185 176.525 177.584 0.211 0.000 1.091 110 A CA -0.763 51.445 52.037 0.285 0.000 0.704 110 A CB 1.847 20.963 19.000 0.193 0.000 1.300 110 A HN 0.613 nan 8.150 nan 0.000 0.406 111 K N 1.293 121.719 120.400 0.045 0.000 2.234 111 K HA 0.697 5.017 4.320 -0.000 0.000 0.277 111 K C -1.291 175.267 176.600 -0.070 0.000 1.038 111 K CA 0.059 56.223 56.287 -0.206 0.000 0.888 111 K CB 0.163 32.457 32.500 -0.342 0.000 1.091 111 K HN 0.573 nan 8.250 nan 0.000 0.467 112 L N 2.703 123.928 121.223 0.003 0.000 2.301 112 L HA 0.590 4.930 4.340 -0.000 0.000 0.264 112 L C -0.150 176.711 176.870 -0.015 0.000 1.016 112 L CA -1.043 53.774 54.840 -0.038 0.000 0.821 112 L CB 2.155 44.106 42.059 -0.179 0.000 1.346 112 L HN 0.660 nan 8.230 nan 0.000 0.429 113 E N -0.147 120.010 120.200 -0.071 0.000 2.336 113 E HA 0.314 4.663 4.350 -0.000 0.000 0.267 113 E C -1.312 175.228 176.600 -0.100 0.000 0.906 113 E CA -0.966 55.395 56.400 -0.065 0.000 0.781 113 E CB 2.158 31.799 29.700 -0.098 0.000 1.261 113 E HN 0.453 nan 8.360 nan 0.000 0.436 114 E N 0.148 120.305 120.200 -0.072 0.000 2.652 114 E HA -0.009 4.341 4.350 -0.000 0.000 0.255 114 E C 0.681 177.200 176.600 -0.135 0.000 0.952 114 E CA 1.369 57.723 56.400 -0.077 0.000 0.947 114 E CB 0.224 29.897 29.700 -0.045 0.000 0.912 114 E HN 0.853 nan 8.360 nan 0.000 0.489 115 G N 3.681 112.411 108.800 -0.117 0.000 2.258 115 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.233 115 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.233 115 G C 0.048 174.869 174.900 -0.132 0.000 1.006 115 G CA -0.005 45.022 45.100 -0.123 0.000 0.620 115 G HN 0.572 nan 8.290 nan 0.000 0.511 116 D N 1.678 121.987 120.400 -0.151 0.000 2.382 116 D HA 0.506 5.146 4.640 -0.000 0.000 0.240 116 D C 0.613 176.831 176.300 -0.136 0.000 1.146 116 D CA 0.563 54.478 54.000 -0.141 0.000 0.897 116 D CB 0.655 41.362 40.800 -0.155 0.000 1.197 116 D HN 0.588 nan 8.370 nan 0.000 0.432 117 E N 0.500 120.637 120.200 -0.106 0.000 2.266 117 E HA 0.485 4.835 4.350 -0.000 0.000 0.268 117 E C -0.622 175.944 176.600 -0.057 0.000 0.879 117 E CA -0.714 55.634 56.400 -0.087 0.000 0.762 117 E CB 2.045 31.711 29.700 -0.056 0.000 1.199 117 E HN 0.198 nan 8.360 nan 0.000 0.422 118 L N 2.555 123.756 121.223 -0.038 0.000 2.331 118 L HA 0.473 4.813 4.340 -0.000 0.000 0.275 118 L C -0.288 176.719 176.870 0.229 0.000 1.022 118 L CA -0.619 54.260 54.840 0.066 0.000 0.812 118 L CB 1.486 43.544 42.059 -0.001 0.000 1.257 118 L HN 0.571 nan 8.230 nan 0.000 0.435 119 Q N 2.601 122.561 119.800 0.267 0.000 2.418 119 Q HA 0.511 4.851 4.340 -0.000 0.000 0.282 119 Q C -1.924 174.046 176.000 -0.050 0.000 1.044 119 Q CA -0.945 54.989 55.803 0.219 0.000 0.813 119 Q CB 2.678 31.536 28.738 0.200 0.000 1.428 119 Q HN 0.394 nan 8.270 nan 0.000 0.402 120 L N 2.038 123.102 121.223 -0.266 0.000 2.280 120 L HA 0.848 5.188 4.340 -0.000 0.000 0.287 120 L C -1.382 175.444 176.870 -0.072 0.000 1.023 120 L CA -0.030 54.592 54.840 -0.364 0.000 0.819 120 L CB 0.685 42.351 42.059 -0.655 0.000 1.212 120 L HN 0.930 nan 8.230 nan 0.000 0.420 121 A N 6.355 129.122 122.820 -0.088 0.000 2.365 121 A HA 0.795 5.115 4.320 -0.000 0.000 0.318 121 A C -0.770 176.740 177.584 -0.124 0.000 1.091 121 A CA -0.575 51.298 52.037 -0.273 0.000 0.763 121 A CB 1.168 20.035 19.000 -0.221 0.000 1.248 121 A HN 0.656 nan 8.150 nan 0.000 0.442 122 I N 2.597 123.029 120.570 -0.231 0.000 2.354 122 I HA 0.295 4.465 4.170 -0.000 0.000 0.286 122 I C -2.180 173.776 176.117 -0.267 0.000 1.007 122 I CA -2.014 59.211 61.300 -0.125 0.000 1.167 122 I CB 2.353 40.307 38.000 -0.076 0.000 1.320 122 I HN 0.366 nan 8.210 nan 0.000 0.458 123 P HA 0.114 nan 4.420 nan 0.000 0.249 123 P C -0.559 176.421 177.300 -0.533 0.000 1.686 123 P CA 0.087 62.724 63.100 -0.772 0.000 0.873 123 P CB -0.107 31.299 31.700 -0.489 0.000 1.828 124 R N 0.331 120.600 120.500 -0.386 0.000 2.807 124 R HA 0.277 4.617 4.340 -0.000 0.000 0.276 124 R C 1.354 177.545 176.300 -0.181 0.000 0.979 124 R CA -0.847 55.109 56.100 -0.241 0.000 0.928 124 R CB 0.851 31.052 30.300 -0.165 0.000 1.191 124 R HN -0.003 nan 8.270 nan 0.000 0.471 125 E N 0.831 120.960 120.200 -0.118 0.000 2.031 125 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 125 E C -0.024 176.554 176.600 -0.037 0.000 0.994 125 E CA 1.387 57.748 56.400 -0.064 0.000 0.800 125 E CB 0.164 29.839 29.700 -0.041 0.000 0.752 125 E HN 0.396 nan 8.360 nan 0.000 0.447 126 N N -0.622 118.055 118.700 -0.037 0.000 2.687 126 N HA 0.243 4.983 4.740 -0.000 0.000 0.275 126 N C -1.458 174.036 175.510 -0.026 0.000 1.789 126 N CA 0.008 53.044 53.050 -0.023 0.000 0.806 126 N CB 0.924 39.403 38.487 -0.013 0.000 1.256 126 N HN 0.076 nan 8.380 nan 0.000 0.500 127 A N 0.956 123.755 122.820 -0.035 0.000 2.584 127 A HA 0.005 4.325 4.320 -0.000 0.000 0.239 127 A C 0.221 177.804 177.584 -0.002 0.000 1.043 127 A CA 0.489 52.518 52.037 -0.014 0.000 0.756 127 A CB 0.189 19.189 19.000 0.001 0.000 0.963 127 A HN 0.411 nan 8.150 nan 0.000 0.511 128 Q N 1.364 121.175 119.800 0.019 0.000 2.389 128 Q HA 0.448 4.788 4.340 -0.000 0.000 0.244 128 Q C -0.961 175.051 176.000 0.019 0.000 1.056 128 Q CA 0.219 56.029 55.803 0.012 0.000 0.908 128 Q CB 0.670 29.418 28.738 0.016 0.000 1.273 128 Q HN 0.577 nan 8.270 nan 0.000 0.471 129 I N 0.444 120.992 120.570 -0.036 0.000 2.785 129 I HA 0.251 4.421 4.170 -0.000 0.000 0.302 129 I C 0.083 176.136 176.117 -0.106 0.000 1.069 129 I CA -0.471 60.765 61.300 -0.107 0.000 1.045 129 I CB 2.205 40.103 38.000 -0.169 0.000 1.236 129 I HN 0.325 nan 8.210 nan 0.000 0.429 130 S N 4.012 119.635 115.700 -0.128 0.000 2.562 130 S HA 0.480 4.950 4.470 -0.000 0.000 0.275 130 S C -0.051 174.493 174.600 -0.093 0.000 1.281 130 S CA -0.257 57.893 58.200 -0.084 0.000 1.045 130 S CB 0.456 63.619 63.200 -0.062 0.000 0.962 130 S HN 0.430 nan 8.310 nan 0.000 0.503 131 L N 3.860 125.048 121.223 -0.059 0.000 3.017 131 L HA 0.462 4.802 4.340 -0.000 0.000 0.255 131 L C -0.439 176.434 176.870 0.005 0.000 1.247 131 L CA 0.038 54.846 54.840 -0.053 0.000 1.038 131 L CB 0.157 42.177 42.059 -0.066 0.000 1.380 131 L HN 0.545 nan 8.230 nan 0.000 0.548 132 D N -0.465 119.951 120.400 0.026 0.000 2.304 132 D HA 0.243 4.883 4.640 -0.000 0.000 0.250 132 D C 1.421 177.794 176.300 0.122 0.000 1.107 132 D CA 0.214 54.253 54.000 0.064 0.000 0.885 132 D CB 1.830 42.665 40.800 0.057 0.000 1.192 132 D HN 0.174 nan 8.370 nan 0.000 0.436 133 G N 1.746 110.630 108.800 0.141 0.000 2.535 133 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.218 133 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.218 133 G C 0.880 175.933 174.900 0.254 0.000 1.122 133 G CA 0.483 45.707 45.100 0.206 0.000 0.769 133 G HN 0.545 nan 8.290 nan 0.000 0.549 134 D N 0.123 120.649 120.400 0.210 0.000 2.360 134 D HA -0.035 4.605 4.640 -0.000 0.000 0.210 134 D C 2.118 178.626 176.300 0.347 0.000 1.047 134 D CA 0.876 55.011 54.000 0.226 0.000 0.854 134 D CB -0.200 40.676 40.800 0.128 0.000 0.936 134 D HN 0.421 nan 8.370 nan 0.000 0.514 135 V N -2.663 117.425 119.914 0.291 0.000 3.455 135 V HA 0.290 4.410 4.120 -0.000 0.000 0.250 135 V C 0.825 176.953 176.094 0.057 0.000 1.230 135 V CA 0.655 63.074 62.300 0.199 0.000 1.105 135 V CB 0.189 32.058 31.823 0.078 0.000 0.850 135 V HN 0.196 nan 8.190 nan 0.000 0.461 136 T N 2.067 116.683 114.554 0.104 0.000 2.906 136 T HA 0.720 5.069 4.350 -0.000 0.000 0.302 136 T C -1.036 173.831 174.700 0.280 0.000 1.002 136 T CA -0.489 61.583 62.100 -0.047 0.000 0.988 136 T CB 0.737 69.538 68.868 -0.111 0.000 0.972 136 T HN 0.579 nan 8.240 nan 0.000 0.447 137 F N 2.927 123.057 119.950 0.300 0.000 2.664 137 F HA 0.943 5.470 4.527 -0.000 0.000 0.317 137 F C -1.883 173.963 175.800 0.076 0.000 1.108 137 F CA -1.931 56.226 58.000 0.261 0.000 0.957 137 F CB 1.265 40.401 39.000 0.226 0.000 1.365 137 F HN 0.441 nan 8.300 nan 0.000 0.475 138 F N 0.431 120.204 119.950 -0.294 0.000 2.596 138 F HA 0.845 5.372 4.527 -0.000 0.000 0.311 138 F C -0.698 174.713 175.800 -0.649 0.000 1.116 138 F CA -1.118 56.520 58.000 -0.604 0.000 0.957 138 F CB 1.939 40.232 39.000 -1.178 0.000 1.250 138 F HN 0.996 nan 8.300 nan 0.000 0.444 139 G N 2.187 110.232 108.800 -1.258 0.000 2.646 139 G HA2 0.811 4.771 3.960 -0.000 0.000 0.291 139 G HA3 0.811 4.771 3.960 -0.000 0.000 0.291 139 G C -2.452 171.711 174.900 -1.227 0.000 1.445 139 G CA -0.324 43.978 45.100 -1.330 0.000 0.814 139 G HN 1.177 nan 8.290 nan 0.000 0.495 140 A N -0.182 122.273 122.820 -0.609 0.000 2.449 140 A HA 0.862 5.182 4.320 -0.000 0.000 0.302 140 A C -1.427 176.225 177.584 0.114 0.000 1.048 140 A CA -0.610 51.294 52.037 -0.222 0.000 0.708 140 A CB 1.908 20.732 19.000 -0.293 0.000 1.274 140 A HN 1.592 nan 8.150 nan 0.000 0.410 141 L N 1.403 122.833 121.223 0.346 0.000 2.410 141 L HA 0.631 4.971 4.340 -0.000 0.000 0.270 141 L C -0.425 176.644 176.870 0.331 0.000 0.983 141 L CA -0.643 54.414 54.840 0.360 0.000 0.822 141 L CB 1.765 44.072 42.059 0.413 0.000 1.285 141 L HN 0.815 nan 8.230 nan 0.000 0.409 142 K N 5.006 125.499 120.400 0.156 0.000 2.276 142 K HA 0.481 4.801 4.320 -0.000 0.000 0.283 142 K C -1.073 175.430 176.600 -0.162 0.000 1.044 142 K CA -0.472 55.641 56.287 -0.290 0.000 0.944 142 K CB 0.826 33.080 32.500 -0.411 0.000 1.012 142 K HN 0.640 nan 8.250 nan 0.000 0.472 143 L N 5.254 126.365 121.223 -0.188 0.000 2.375 143 L HA 0.290 4.630 4.340 -0.000 0.000 0.271 143 L C 0.409 177.230 176.870 -0.082 0.000 1.107 143 L CA -0.818 53.981 54.840 -0.067 0.000 0.806 143 L CB 0.711 42.771 42.059 0.003 0.000 1.146 143 L HN 0.597 nan 8.230 nan 0.000 0.447 144 L N 0.000 121.193 121.223 -0.051 0.000 2.949 144 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 144 L CA 0.000 54.815 54.840 -0.041 0.000 0.813 144 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 144 L HN 0.000 nan 8.230 nan 0.000 0.502