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 3lyb_1_D DATA FIRST_RESID 14 DATA SEQUENCE YAAWRRAGDF IFLSGIIPVN XXTGTIVNGF QDVPEPVREL LGATGEFSTD DATA SEQUENCE AKQGPILAQS WYVLESIRRT VASAGGQXSD VIKLVQYFRN LDHFPYYSRV DATA SEQUENCE RKLFYPDQPP VSTVVQVSEX LPDATVLIEV EATVWLP 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 14 Y HA 0.000 nan 4.550 nan 0.000 0.201 14 Y C 0.000 175.880 175.900 -0.033 0.000 1.272 14 Y CA 0.000 58.085 58.100 -0.025 0.000 1.940 14 Y CB 0.000 38.451 38.460 -0.015 0.000 1.050 15 A N 1.598 124.492 122.820 0.123 0.000 2.252 15 A HA 0.716 5.035 4.320 -0.000 0.000 0.309 15 A C 1.165 178.800 177.584 0.086 0.000 1.285 15 A CA -0.199 51.830 52.037 -0.013 0.000 0.900 15 A CB 0.381 19.352 19.000 -0.050 0.000 1.157 15 A HN 1.782 nan 8.150 nan 0.000 0.536 16 A N 3.563 126.372 122.820 -0.019 0.000 1.909 16 A HA -0.073 4.247 4.320 -0.000 0.000 0.221 16 A C 0.974 178.724 177.584 0.276 0.000 1.223 16 A CA 1.965 54.076 52.037 0.123 0.000 0.658 16 A CB -0.541 18.509 19.000 0.083 0.000 0.831 16 A HN 1.474 nan 8.150 nan 0.000 0.462 17 W N -3.251 118.111 121.300 0.103 0.000 3.075 17 W HA 0.803 5.463 4.660 -0.000 0.000 0.334 17 W C -0.971 175.620 176.519 0.121 0.000 1.243 17 W CA -1.141 56.277 57.345 0.122 0.000 1.170 17 W CB 0.839 30.354 29.460 0.092 0.000 1.452 17 W HN 0.020 nan 8.180 nan 0.000 0.572 18 R N 1.703 122.483 120.500 0.467 0.000 2.651 18 R HA 0.372 4.712 4.340 -0.000 0.000 0.278 18 R C -0.915 175.697 176.300 0.520 0.000 1.010 18 R CA -1.108 55.180 56.100 0.313 0.000 0.896 18 R CB 3.566 33.970 30.300 0.172 0.000 1.211 18 R HN 0.594 nan 8.270 nan 0.000 0.456 19 R N 1.413 122.179 120.500 0.445 0.000 2.297 19 R HA 0.610 4.949 4.340 -0.000 0.000 0.308 19 R C -1.366 175.108 176.300 0.290 0.000 1.029 19 R CA -0.078 56.254 56.100 0.385 0.000 0.929 19 R CB 1.401 31.935 30.300 0.390 0.000 1.046 19 R HN 0.672 nan 8.270 nan 0.000 0.461 20 A N 4.202 127.201 122.820 0.297 0.000 2.605 20 A HA 0.598 4.918 4.320 -0.000 0.000 0.293 20 A C 0.466 178.215 177.584 0.275 0.000 1.216 20 A CA -0.080 52.134 52.037 0.295 0.000 0.742 20 A CB 0.685 19.936 19.000 0.419 0.000 1.170 20 A HN 1.184 nan 8.150 nan 0.000 0.443 21 G N 2.062 110.974 108.800 0.186 0.000 2.561 21 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.289 21 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.289 21 G C 0.410 175.344 174.900 0.055 0.000 1.169 21 G CA 0.664 45.851 45.100 0.145 0.000 0.980 21 G HN 0.628 nan 8.290 nan 0.000 0.550 22 D N 0.724 121.118 120.400 -0.009 0.000 2.340 22 D HA 0.236 4.875 4.640 -0.000 0.000 0.220 22 D C 0.651 176.681 176.300 -0.449 0.000 1.039 22 D CA 0.548 54.362 54.000 -0.310 0.000 0.866 22 D CB 0.077 40.603 40.800 -0.457 0.000 0.913 22 D HN 0.179 nan 8.370 nan 0.000 0.523 23 F N 0.514 120.408 119.950 -0.094 0.000 2.425 23 F HA 0.429 4.956 4.527 -0.000 0.000 0.331 23 F C 0.675 176.333 175.800 -0.237 0.000 1.085 23 F CA -0.817 57.066 58.000 -0.195 0.000 1.028 23 F CB 1.664 40.471 39.000 -0.321 0.000 1.177 23 F HN -0.361 nan 8.300 nan 0.000 0.487 24 I N 3.164 123.674 120.570 -0.100 0.000 2.389 24 I HA 0.276 4.445 4.170 -0.000 0.000 0.288 24 I C -1.122 174.909 176.117 -0.145 0.000 0.999 24 I CA -0.550 60.718 61.300 -0.053 0.000 1.129 24 I CB 1.271 39.210 38.000 -0.102 0.000 1.288 24 I HN 0.384 nan 8.210 nan 0.000 0.444 25 F N 6.551 126.645 119.950 0.241 0.000 2.411 25 F HA 0.403 4.930 4.527 -0.000 0.000 0.350 25 F C -0.051 175.890 175.800 0.235 0.000 1.114 25 F CA -0.642 57.477 58.000 0.197 0.000 1.135 25 F CB 1.038 40.130 39.000 0.152 0.000 1.120 25 F HN 0.193 nan 8.300 nan 0.000 0.495 26 L N 2.311 123.751 121.223 0.362 0.000 2.334 26 L HA 0.397 4.737 4.340 -0.000 0.000 0.275 26 L C 0.326 177.355 176.870 0.265 0.000 1.036 26 L CA -0.140 54.888 54.840 0.312 0.000 0.807 26 L CB 1.555 43.745 42.059 0.218 0.000 1.231 26 L HN 0.521 nan 8.230 nan 0.000 0.438 27 S N 0.691 116.539 115.700 0.247 0.000 2.573 27 S HA 0.303 4.773 4.470 -0.000 0.000 0.277 27 S C 0.505 175.186 174.600 0.134 0.000 1.346 27 S CA -0.263 58.036 58.200 0.166 0.000 1.034 27 S CB 0.577 63.914 63.200 0.228 0.000 0.879 27 S HN 0.850 nan 8.310 nan 0.000 0.528 28 G N 1.218 110.062 108.800 0.074 0.000 2.321 28 G HA2 0.306 4.266 3.960 -0.000 0.000 0.237 28 G HA3 0.306 4.266 3.960 -0.000 0.000 0.237 28 G C -0.483 174.463 174.900 0.076 0.000 1.282 28 G CA -0.178 44.969 45.100 0.079 0.000 0.886 28 G HN 0.621 nan 8.290 nan 0.000 0.528 29 I N 1.962 122.580 120.570 0.080 0.000 2.465 29 I HA 0.399 4.568 4.170 -0.000 0.000 0.291 29 I C -0.108 176.044 176.117 0.058 0.000 1.014 29 I CA -0.888 60.460 61.300 0.081 0.000 1.093 29 I CB 1.969 40.014 38.000 0.075 0.000 1.267 29 I HN 0.508 nan 8.210 nan 0.000 0.431 30 I N 4.572 125.181 120.570 0.065 0.000 2.910 30 I HA 0.589 4.759 4.170 -0.000 0.000 0.310 30 I C -2.544 173.613 176.117 0.067 0.000 1.043 30 I CA -2.378 58.948 61.300 0.043 0.000 1.053 30 I CB 1.225 39.237 38.000 0.020 0.000 1.242 30 I HN 0.250 nan 8.210 nan 0.000 0.452 31 P HA 0.168 nan 4.420 nan 0.000 0.244 31 P C -0.711 176.486 177.300 -0.171 0.000 1.769 31 P CA 0.001 63.090 63.100 -0.019 0.000 1.102 31 P CB -0.078 31.589 31.700 -0.054 0.000 1.937 32 V N 0.249 120.115 119.914 -0.080 0.000 2.823 32 V HA 0.550 4.669 4.120 -0.000 0.000 0.312 32 V C -0.012 176.092 176.094 0.016 0.000 1.072 32 V CA -1.195 61.049 62.300 -0.093 0.000 0.937 32 V CB 1.856 33.681 31.823 0.003 0.000 1.013 32 V HN 0.049 nan 8.190 nan 0.000 0.430 37 G N 2.504 111.315 108.800 0.018 0.000 3.094 37 G HA2 0.446 4.405 3.960 -0.000 0.000 0.208 37 G HA3 0.446 4.405 3.960 -0.000 0.000 0.208 37 G C 0.770 175.667 174.900 -0.004 0.000 1.189 37 G CA 0.717 45.824 45.100 0.011 0.000 0.856 37 G HN 1.273 nan 8.290 nan 0.000 0.510 38 T N 0.008 114.554 114.554 -0.014 0.000 2.849 38 T HA 0.594 4.943 4.350 -0.000 0.000 0.284 38 T C 0.199 174.855 174.700 -0.072 0.000 1.004 38 T CA -0.380 61.699 62.100 -0.035 0.000 1.021 38 T CB 0.739 69.588 68.868 -0.032 0.000 1.013 38 T HN 0.016 nan 8.240 nan 0.000 0.527 39 I N 2.407 122.932 120.570 -0.075 0.000 2.312 39 I HA 0.200 4.369 4.170 -0.000 0.000 0.291 39 I C 0.232 176.267 176.117 -0.136 0.000 1.031 39 I CA -0.684 60.553 61.300 -0.105 0.000 1.293 39 I CB 1.557 39.516 38.000 -0.068 0.000 1.403 39 I HN 0.353 nan 8.210 nan 0.000 0.484 40 V N 7.354 127.131 119.914 -0.229 0.000 2.678 40 V HA -0.144 3.975 4.120 -0.000 0.000 0.304 40 V C 0.856 176.871 176.094 -0.131 0.000 1.086 40 V CA 0.635 62.799 62.300 -0.227 0.000 1.246 40 V CB -0.376 31.243 31.823 -0.340 0.000 0.861 40 V HN 0.998 nan 8.190 nan 0.000 0.491 41 N N 2.640 121.279 118.700 -0.102 0.000 2.116 41 N HA 0.343 5.083 4.740 -0.000 0.000 0.230 41 N C -0.079 175.362 175.510 -0.116 0.000 1.326 41 N CA 0.486 53.478 53.050 -0.098 0.000 0.867 41 N CB 1.373 39.817 38.487 -0.071 0.000 1.174 41 N HN 0.801 nan 8.380 nan 0.000 0.506 42 G N -0.604 108.126 108.800 -0.117 0.000 2.349 42 G HA2 0.312 4.271 3.960 -0.000 0.000 0.294 42 G HA3 0.312 4.271 3.960 -0.000 0.000 0.294 42 G C -0.676 174.169 174.900 -0.092 0.000 1.380 42 G CA -0.755 44.244 45.100 -0.168 0.000 0.811 42 G HN -0.134 nan 8.290 nan 0.000 0.519 43 F N 1.184 121.122 119.950 -0.020 0.000 2.154 43 F HA -0.154 4.372 4.527 -0.000 0.000 0.301 43 F C 3.270 179.063 175.800 -0.012 0.000 1.087 43 F CA 2.097 60.083 58.000 -0.022 0.000 1.274 43 F CB -0.155 38.828 39.000 -0.028 0.000 1.009 43 F HN 0.568 nan 8.300 nan 0.000 0.485 44 Q N 0.612 120.524 119.800 0.187 0.000 2.268 44 Q HA -0.264 4.076 4.340 -0.000 0.000 0.210 44 Q C 0.901 176.957 176.000 0.093 0.000 0.988 44 Q CA 2.252 58.123 55.803 0.113 0.000 0.883 44 Q CB -1.128 27.660 28.738 0.084 0.000 0.911 44 Q HN 0.367 nan 8.270 nan 0.000 0.430 45 D N 0.840 121.296 120.400 0.093 0.000 2.355 45 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 45 D C 0.462 176.870 176.300 0.179 0.000 1.004 45 D CA 0.679 54.741 54.000 0.103 0.000 0.880 45 D CB 0.528 41.354 40.800 0.044 0.000 0.911 45 D HN 0.348 nan 8.370 nan 0.000 0.528 46 V N -2.414 117.584 119.914 0.141 0.000 2.628 46 V HA 0.572 4.692 4.120 -0.000 0.000 0.306 46 V C -2.698 173.375 176.094 -0.036 0.000 1.045 46 V CA -2.553 59.785 62.300 0.063 0.000 0.905 46 V CB 1.877 33.661 31.823 -0.064 0.000 0.997 46 V HN -0.244 nan 8.190 nan 0.000 0.436 47 P HA -0.010 nan 4.420 nan 0.000 0.263 47 P C 0.562 177.783 177.300 -0.133 0.000 1.175 47 P CA 0.694 63.741 63.100 -0.089 0.000 0.761 47 P CB 0.658 32.300 31.700 -0.096 0.000 0.794 48 E N 5.415 125.562 120.200 -0.087 0.000 2.118 48 E HA -0.179 4.170 4.350 -0.000 0.000 0.195 48 E C -1.081 175.440 176.600 -0.131 0.000 0.992 48 E CA 1.839 58.178 56.400 -0.102 0.000 0.804 48 E CB -2.037 27.622 29.700 -0.069 0.000 0.741 48 E HN 0.339 nan 8.360 nan 0.000 0.458 49 P HA -0.102 nan 4.420 nan 0.000 0.218 49 P C 1.358 178.560 177.300 -0.163 0.000 1.149 49 P CA 1.034 64.063 63.100 -0.118 0.000 0.817 49 P CB 0.060 31.706 31.700 -0.090 0.000 0.785 50 V N -0.200 119.574 119.914 -0.234 0.000 2.453 50 V HA -0.174 3.945 4.120 -0.000 0.000 0.247 50 V C 2.446 178.371 176.094 -0.281 0.000 1.048 50 V CA 1.494 63.590 62.300 -0.339 0.000 1.049 50 V CB -0.949 30.464 31.823 -0.684 0.000 0.672 50 V HN 0.043 nan 8.190 nan 0.000 0.457 51 R N 0.471 120.814 120.500 -0.263 0.000 2.097 51 R HA -0.286 4.054 4.340 -0.000 0.000 0.236 51 R C 2.379 178.486 176.300 -0.322 0.000 1.135 51 R CA 2.263 58.166 56.100 -0.330 0.000 0.934 51 R CB -0.480 29.572 30.300 -0.413 0.000 0.846 51 R HN 0.609 nan 8.270 nan 0.000 0.431 52 E N 0.805 120.860 120.200 -0.242 0.000 2.118 52 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 52 E C 1.804 178.329 176.600 -0.124 0.000 0.992 52 E CA 1.011 57.306 56.400 -0.177 0.000 0.804 52 E CB -0.124 29.497 29.700 -0.131 0.000 0.741 52 E HN 0.153 nan 8.360 nan 0.000 0.458 53 L N 0.115 121.266 121.223 -0.121 0.000 2.201 53 L HA -0.044 4.296 4.340 -0.000 0.000 0.212 53 L C 1.933 178.783 176.870 -0.033 0.000 1.105 53 L CA 1.280 56.072 54.840 -0.081 0.000 0.775 53 L CB -0.081 41.919 42.059 -0.099 0.000 0.913 53 L HN 0.281 nan 8.230 nan 0.000 0.440 54 L N -1.478 119.732 121.223 -0.022 0.000 2.418 54 L HA 0.201 4.541 4.340 -0.000 0.000 0.218 54 L C 1.417 178.365 176.870 0.130 0.000 1.125 54 L CA 0.679 55.578 54.840 0.098 0.000 0.835 54 L CB -0.376 41.809 42.059 0.209 0.000 0.953 54 L HN 0.457 nan 8.230 nan 0.000 0.454 55 G N -0.273 108.552 108.800 0.041 0.000 2.148 55 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.157 55 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.157 55 G C 0.331 175.244 174.900 0.020 0.000 1.012 55 G CA -0.276 44.856 45.100 0.053 0.000 0.677 55 G HN 0.395 nan 8.290 nan 0.000 0.506 56 A N 0.631 123.343 122.820 -0.180 0.000 2.567 56 A HA 0.542 4.862 4.320 -0.000 0.000 0.240 56 A C 1.663 179.145 177.584 -0.171 0.000 1.053 56 A CA 1.784 53.582 52.037 -0.398 0.000 0.755 56 A CB 0.187 18.548 19.000 -1.065 0.000 0.978 56 A HN 1.557 nan 8.150 nan 0.000 0.507 57 T N -0.283 114.236 114.554 -0.059 0.000 3.037 57 T HA 0.408 4.758 4.350 -0.000 0.000 0.252 57 T C 1.512 176.199 174.700 -0.021 0.000 1.073 57 T CA 1.034 63.125 62.100 -0.014 0.000 1.091 57 T CB 0.083 68.974 68.868 0.038 0.000 0.935 57 T HN 2.358 nan 8.240 nan 0.000 0.488 58 G N 1.280 110.062 108.800 -0.030 0.000 2.217 58 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.246 58 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.246 58 G C -0.148 174.789 174.900 0.062 0.000 0.990 58 G CA 0.044 45.145 45.100 0.001 0.000 0.627 58 G HN 0.644 nan 8.290 nan 0.000 0.522 59 E N 0.019 120.264 120.200 0.074 0.000 2.289 59 E HA 0.493 4.842 4.350 -0.000 0.000 0.278 59 E C 0.978 177.672 176.600 0.157 0.000 1.032 59 E CA -0.733 55.734 56.400 0.112 0.000 0.854 59 E CB 0.662 30.414 29.700 0.086 0.000 1.046 59 E HN 0.169 nan 8.360 nan 0.000 0.409 60 F N 2.898 122.873 119.950 0.042 0.000 2.025 60 F HA -0.297 4.229 4.527 -0.000 0.000 0.297 60 F C 2.128 177.961 175.800 0.055 0.000 1.132 60 F CA 2.080 60.108 58.000 0.047 0.000 1.191 60 F CB -0.451 38.570 39.000 0.034 0.000 0.963 60 F HN 0.388 nan 8.300 nan 0.000 0.481 61 S N -0.609 115.000 115.700 -0.153 0.000 2.382 61 S HA -0.176 4.293 4.470 -0.000 0.000 0.228 61 S C 1.952 176.462 174.600 -0.150 0.000 1.027 61 S CA 1.650 59.699 58.200 -0.252 0.000 0.991 61 S CB -0.578 62.591 63.200 -0.051 0.000 0.823 61 S HN 0.538 nan 8.310 nan 0.000 0.469 62 T N 2.097 116.630 114.554 -0.035 0.000 2.674 62 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 62 T C 1.377 176.093 174.700 0.026 0.000 1.039 62 T CA 1.431 63.543 62.100 0.020 0.000 1.150 62 T CB -0.511 68.399 68.868 0.071 0.000 0.864 62 T HN 0.322 nan 8.240 nan 0.000 0.427 63 D N 1.305 121.745 120.400 0.067 0.000 2.218 63 D HA 0.023 4.663 4.640 -0.000 0.000 0.204 63 D C 2.246 178.521 176.300 -0.043 0.000 0.976 63 D CA 0.968 55.087 54.000 0.197 0.000 0.853 63 D CB -0.406 40.602 40.800 0.347 0.000 0.939 63 D HN 0.409 nan 8.370 nan 0.000 0.481 64 A N 0.918 123.620 122.820 -0.196 0.000 1.930 64 A HA -0.164 4.155 4.320 -0.000 0.000 0.217 64 A C 2.075 179.530 177.584 -0.216 0.000 1.175 64 A CA 1.175 53.052 52.037 -0.267 0.000 0.627 64 A CB -0.048 18.680 19.000 -0.454 0.000 0.815 64 A HN 0.005 nan 8.150 nan 0.000 0.443 65 K N -0.015 120.279 120.400 -0.178 0.000 2.020 65 K HA -0.101 4.219 4.320 -0.000 0.000 0.206 65 K C 2.300 178.740 176.600 -0.267 0.000 1.038 65 K CA 1.585 57.779 56.287 -0.153 0.000 0.947 65 K CB -0.872 31.588 32.500 -0.066 0.000 0.744 65 K HN 0.842 nan 8.250 nan 0.000 0.442 66 Q N 0.294 119.927 119.800 -0.280 0.000 2.226 66 Q HA -0.051 4.289 4.340 -0.000 0.000 0.204 66 Q C 1.952 177.594 176.000 -0.596 0.000 0.975 66 Q CA 1.613 57.097 55.803 -0.530 0.000 0.866 66 Q CB -0.691 27.956 28.738 -0.152 0.000 0.915 66 Q HN 0.225 nan 8.270 nan 0.000 0.440 67 G N 2.249 110.657 108.800 -0.653 0.000 2.514 67 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 67 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 67 G C -0.788 173.670 174.900 -0.736 0.000 1.198 67 G CA 1.001 45.389 45.100 -1.187 0.000 0.780 67 G HN 0.419 nan 8.290 nan 0.000 0.565 68 P HA -0.070 nan 4.420 nan 0.000 0.215 68 P C 1.936 179.056 177.300 -0.300 0.000 1.153 68 P CA 0.605 63.513 63.100 -0.319 0.000 0.853 68 P CB -0.056 31.499 31.700 -0.241 0.000 0.788 69 I N -1.126 119.204 120.570 -0.400 0.000 2.252 69 I HA -0.183 3.986 4.170 -0.000 0.000 0.245 69 I C 2.027 178.065 176.117 -0.131 0.000 1.102 69 I CA 1.450 62.547 61.300 -0.339 0.000 1.385 69 I CB -0.952 36.715 38.000 -0.555 0.000 1.064 69 I HN -0.202 nan 8.210 nan 0.000 0.414 70 L N 0.285 121.402 121.223 -0.177 0.000 2.017 70 L HA -0.180 4.159 4.340 -0.000 0.000 0.208 70 L C 2.688 179.623 176.870 0.108 0.000 1.073 70 L CA 1.507 56.359 54.840 0.020 0.000 0.745 70 L CB -1.080 41.002 42.059 0.039 0.000 0.894 70 L HN 0.305 nan 8.230 nan 0.000 0.432 71 A N -0.668 122.144 122.820 -0.013 0.000 1.877 71 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 71 A C 2.248 179.979 177.584 0.245 0.000 1.186 71 A CA 1.489 53.607 52.037 0.136 0.000 0.620 71 A CB -0.479 18.517 19.000 -0.007 0.000 0.822 71 A HN 0.468 nan 8.150 nan 0.000 0.443 72 Q N -0.195 119.662 119.800 0.095 0.000 2.084 72 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 72 Q C 2.445 178.546 176.000 0.170 0.000 0.978 72 Q CA 1.734 57.595 55.803 0.096 0.000 0.844 72 Q CB -0.207 28.525 28.738 -0.009 0.000 0.898 72 Q HN 0.681 nan 8.270 nan 0.000 0.426 73 S N 0.271 116.083 115.700 0.186 0.000 2.382 73 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 73 S C 1.227 175.948 174.600 0.201 0.000 1.027 73 S CA 1.058 59.396 58.200 0.230 0.000 0.991 73 S CB -0.380 62.998 63.200 0.297 0.000 0.823 73 S HN 0.517 nan 8.310 nan 0.000 0.469 74 W N 1.209 122.587 121.300 0.130 0.000 2.379 74 W HA -0.118 4.541 4.660 -0.000 0.000 0.307 74 W C 2.007 178.604 176.519 0.130 0.000 1.200 74 W CA 0.957 58.401 57.345 0.165 0.000 1.297 74 W CB -0.713 28.880 29.460 0.222 0.000 1.140 74 W HN 0.273 nan 8.180 nan 0.000 0.507 75 Y N 0.070 120.444 120.300 0.123 0.000 2.165 75 Y HA -0.287 4.262 4.550 -0.000 0.000 0.286 75 Y C 2.481 178.243 175.900 -0.230 0.000 1.155 75 Y CA 2.544 60.578 58.100 -0.111 0.000 1.164 75 Y CB -0.723 37.803 38.460 0.111 0.000 0.978 75 Y HN -0.187 nan 8.280 nan 0.000 0.513 76 V N -0.197 119.736 119.914 0.032 0.000 2.358 76 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 76 V C 2.252 178.213 176.094 -0.222 0.000 1.047 76 V CA 1.887 64.163 62.300 -0.039 0.000 1.035 76 V CB -0.546 31.286 31.823 0.014 0.000 0.658 76 V HN 0.391 nan 8.190 nan 0.000 0.452 77 L N -0.335 120.644 121.223 -0.406 0.000 2.056 77 L HA -0.157 4.182 4.340 -0.000 0.000 0.207 77 L C 2.611 178.980 176.870 -0.836 0.000 1.078 77 L CA 1.718 56.091 54.840 -0.779 0.000 0.749 77 L CB -0.487 40.751 42.059 -1.369 0.000 0.901 77 L HN 0.373 nan 8.230 nan 0.000 0.433 78 E N 0.170 119.888 120.200 -0.804 0.000 2.077 78 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 78 E C 2.176 178.539 176.600 -0.396 0.000 0.989 78 E CA 1.638 57.702 56.400 -0.560 0.000 0.800 78 E CB -0.033 28.984 29.700 -1.140 0.000 0.746 78 E HN 0.229 nan 8.360 nan 0.000 0.452 79 S N -0.037 115.423 115.700 -0.400 0.000 2.383 79 S HA -0.126 4.344 4.470 -0.000 0.000 0.229 79 S C 1.948 176.472 174.600 -0.127 0.000 1.030 79 S CA 1.249 59.319 58.200 -0.217 0.000 1.002 79 S CB -0.334 62.789 63.200 -0.128 0.000 0.829 79 S HN 0.302 nan 8.310 nan 0.000 0.467 80 I N 1.038 121.520 120.570 -0.146 0.000 2.179 80 I HA -0.197 3.973 4.170 -0.000 0.000 0.242 80 I C 2.759 178.827 176.117 -0.083 0.000 1.088 80 I CA 1.191 62.440 61.300 -0.085 0.000 1.357 80 I CB -0.298 37.655 38.000 -0.079 0.000 1.051 80 I HN 0.199 nan 8.210 nan 0.000 0.409 81 R N 0.918 121.354 120.500 -0.106 0.000 2.091 81 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 81 R C 2.493 178.757 176.300 -0.060 0.000 1.136 81 R CA 1.576 57.646 56.100 -0.050 0.000 0.959 81 R CB -0.073 30.248 30.300 0.035 0.000 0.856 81 R HN 0.317 nan 8.270 nan 0.000 0.437 82 R N -1.011 119.444 120.500 -0.075 0.000 2.066 82 R HA -0.046 4.293 4.340 -0.000 0.000 0.232 82 R C 2.316 178.591 176.300 -0.041 0.000 1.131 82 R CA 1.894 57.959 56.100 -0.057 0.000 0.955 82 R CB -0.459 29.801 30.300 -0.067 0.000 0.851 82 R HN 0.224 nan 8.270 nan 0.000 0.432 83 T N 1.003 115.541 114.554 -0.027 0.000 2.720 83 T HA -0.118 4.231 4.350 -0.000 0.000 0.268 83 T C 2.009 176.626 174.700 -0.137 0.000 1.037 83 T CA 1.384 63.488 62.100 0.008 0.000 1.144 83 T CB -0.198 68.718 68.868 0.080 0.000 0.864 83 T HN -0.012 nan 8.240 nan 0.000 0.444 84 V N 1.587 121.413 119.914 -0.146 0.000 2.295 84 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 84 V C 2.877 178.838 176.094 -0.222 0.000 1.049 84 V CA 1.734 63.904 62.300 -0.218 0.000 1.024 84 V CB -1.211 30.538 31.823 -0.123 0.000 0.648 84 V HN 0.537 nan 8.190 nan 0.000 0.447 85 A N 0.443 123.181 122.820 -0.135 0.000 1.883 85 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 85 A C 2.452 179.969 177.584 -0.111 0.000 1.186 85 A CA 2.183 54.155 52.037 -0.108 0.000 0.624 85 A CB -0.881 18.079 19.000 -0.066 0.000 0.822 85 A HN 0.680 nan 8.150 nan 0.000 0.444 86 S N -0.716 114.933 115.700 -0.085 0.000 2.641 86 S HA 0.280 4.750 4.470 -0.000 0.000 0.239 86 S C 1.128 175.694 174.600 -0.057 0.000 0.972 86 S CA 1.044 59.233 58.200 -0.018 0.000 0.954 86 S CB -0.320 62.925 63.200 0.074 0.000 0.767 86 S HN 1.019 nan 8.310 nan 0.000 0.539 87 A N -0.641 122.005 122.820 -0.291 0.000 2.508 87 A HA 0.679 4.999 4.320 -0.000 0.000 0.250 87 A C 1.357 178.747 177.584 -0.323 0.000 1.208 87 A CA 0.244 51.975 52.037 -0.510 0.000 0.960 87 A CB -0.152 18.040 19.000 -1.347 0.000 1.099 87 A HN 1.464 nan 8.150 nan 0.000 0.542 88 G N -1.532 107.142 108.800 -0.210 0.000 2.144 88 G HA2 0.098 4.058 3.960 -0.000 0.000 0.218 88 G HA3 0.098 4.058 3.960 -0.000 0.000 0.218 88 G C 0.607 175.415 174.900 -0.152 0.000 0.988 88 G CA 0.132 45.142 45.100 -0.150 0.000 0.659 88 G HN 1.417 nan 8.290 nan 0.000 0.522 89 G N -1.868 106.828 108.800 -0.172 0.000 2.667 89 G HA2 1.008 4.967 3.960 -0.000 0.000 0.310 89 G HA3 1.008 4.967 3.960 -0.000 0.000 0.310 89 G C -0.368 174.476 174.900 -0.094 0.000 1.259 89 G CA 1.114 46.132 45.100 -0.137 0.000 1.019 89 G HN 1.329 nan 8.290 nan 0.000 0.496 93 D N 1.669 122.144 120.400 0.125 0.000 2.333 93 D HA 0.166 4.806 4.640 -0.000 0.000 0.208 93 D C 0.329 176.712 176.300 0.139 0.000 0.984 93 D CA 0.500 54.568 54.000 0.114 0.000 0.873 93 D CB 0.537 41.347 40.800 0.017 0.000 0.935 93 D HN 0.347 nan 8.370 nan 0.000 0.521 94 V N 2.806 122.814 119.914 0.157 0.000 2.446 94 V HA -0.002 4.118 4.120 -0.000 0.000 0.276 94 V C 1.702 177.861 176.094 0.108 0.000 1.030 94 V CA 0.068 62.455 62.300 0.145 0.000 1.033 94 V CB 0.577 32.523 31.823 0.204 0.000 0.993 94 V HN 0.026 nan 8.190 nan 0.000 0.477 95 I N 2.448 123.080 120.570 0.104 0.000 2.494 95 I HA 0.228 4.397 4.170 -0.000 0.000 0.250 95 I C 1.077 177.208 176.117 0.022 0.000 1.112 95 I CA 0.842 62.182 61.300 0.067 0.000 1.438 95 I CB -0.075 37.987 38.000 0.104 0.000 1.111 95 I HN 0.352 nan 8.210 nan 0.000 0.431 96 K N 2.278 122.702 120.400 0.041 0.000 2.426 96 K HA 0.623 4.943 4.320 -0.000 0.000 0.254 96 K C -1.539 175.075 176.600 0.023 0.000 0.936 96 K CA -0.568 55.736 56.287 0.028 0.000 0.801 96 K CB 2.285 34.820 32.500 0.059 0.000 1.139 96 K HN 0.125 nan 8.250 nan 0.000 0.424 97 L N 3.782 125.003 121.223 -0.003 0.000 2.341 97 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 97 L C -0.569 176.286 176.870 -0.025 0.000 1.005 97 L CA -1.253 53.591 54.840 0.006 0.000 0.818 97 L CB 2.018 44.090 42.059 0.022 0.000 1.259 97 L HN 0.219 nan 8.230 nan 0.000 0.418 98 V N 3.042 122.919 119.914 -0.062 0.000 2.384 98 V HA 0.359 4.479 4.120 -0.000 0.000 0.287 98 V C -0.414 175.464 176.094 -0.361 0.000 1.020 98 V CA -0.553 61.621 62.300 -0.210 0.000 0.850 98 V CB 1.545 33.247 31.823 -0.202 0.000 0.987 98 V HN 0.742 nan 8.190 nan 0.000 0.436 99 Q N 4.064 123.617 119.800 -0.412 0.000 2.333 99 Q HA 0.571 4.911 4.340 -0.000 0.000 0.268 99 Q C -1.635 174.092 176.000 -0.455 0.000 1.007 99 Q CA -0.373 55.191 55.803 -0.397 0.000 0.810 99 Q CB 2.186 30.794 28.738 -0.216 0.000 1.264 99 Q HN 0.705 nan 8.270 nan 0.000 0.452 100 Y N 1.888 122.075 120.300 -0.188 0.000 2.330 100 Y HA 0.550 5.100 4.550 -0.000 0.000 0.336 100 Y C -0.564 175.181 175.900 -0.259 0.000 1.036 100 Y CA -0.708 57.334 58.100 -0.098 0.000 1.125 100 Y CB 0.828 39.244 38.460 -0.073 0.000 1.194 100 Y HN 0.483 nan 8.280 nan 0.000 0.469 101 F N 1.261 121.282 119.950 0.119 0.000 2.546 101 F HA 0.522 5.048 4.527 -0.001 0.000 0.320 101 F C 1.168 177.027 175.800 0.099 0.000 1.076 101 F CA -1.132 56.928 58.000 0.101 0.000 0.928 101 F CB 1.894 40.953 39.000 0.099 0.000 1.189 101 F HN 0.416 nan 8.300 nan 0.000 0.465 102 R N 0.376 121.048 120.500 0.287 0.000 2.153 102 R HA 0.011 4.351 4.340 -0.000 0.000 0.218 102 R C -0.073 176.326 176.300 0.165 0.000 1.072 102 R CA 0.763 56.976 56.100 0.189 0.000 0.990 102 R CB 0.009 30.400 30.300 0.151 0.000 0.889 102 R HN 0.410 nan 8.270 nan 0.000 0.452 103 N N 0.142 118.977 118.700 0.226 0.000 2.629 103 N HA 0.075 4.815 4.740 -0.000 0.000 0.277 103 N C 0.343 175.849 175.510 -0.008 0.000 1.188 103 N CA -0.117 52.946 53.050 0.022 0.000 0.835 103 N CB 1.075 39.428 38.487 -0.223 0.000 1.420 103 N HN -0.069 nan 8.380 nan 0.000 0.542 104 L N 0.937 122.110 121.223 -0.084 0.000 2.351 104 L HA -0.156 4.184 4.340 -0.000 0.000 0.220 104 L C 0.742 177.521 176.870 -0.151 0.000 1.127 104 L CA 0.970 55.654 54.840 -0.259 0.000 0.786 104 L CB -0.014 41.896 42.059 -0.248 0.000 0.914 104 L HN 0.442 nan 8.230 nan 0.000 0.443 105 D N -1.212 119.127 120.400 -0.102 0.000 2.310 105 D HA -0.146 4.493 4.640 -0.000 0.000 0.212 105 D C 1.770 178.140 176.300 0.116 0.000 0.965 105 D CA 1.021 55.003 54.000 -0.029 0.000 0.879 105 D CB -0.214 40.554 40.800 -0.054 0.000 0.921 105 D HN 0.514 nan 8.370 nan 0.000 0.510 106 H N -1.088 118.093 119.070 0.184 0.000 2.546 106 H HA -0.007 4.548 4.556 -0.000 0.000 0.277 106 H C 1.586 177.117 175.328 0.337 0.000 1.004 106 H CA -0.137 56.126 56.048 0.359 0.000 1.231 106 H CB 0.024 30.025 29.762 0.398 0.000 1.382 106 H HN 0.037 nan 8.280 nan 0.000 0.580 107 F N 2.432 122.384 119.950 0.002 0.000 2.087 107 F HA -0.171 4.356 4.527 -0.000 0.000 0.299 107 F C -0.920 174.975 175.800 0.159 0.000 1.100 107 F CA 1.071 59.033 58.000 -0.063 0.000 1.226 107 F CB -0.920 37.890 39.000 -0.316 0.000 0.983 107 F HN 0.093 nan 8.300 nan 0.000 0.479 108 P HA -0.209 nan 4.420 nan 0.000 0.217 108 P C 1.134 178.328 177.300 -0.177 0.000 1.148 108 P CA 1.892 64.918 63.100 -0.123 0.000 0.828 108 P CB -0.310 31.259 31.700 -0.218 0.000 0.783 109 Y N -2.971 117.378 120.300 0.083 0.000 2.243 109 Y HA -0.173 4.376 4.550 -0.000 0.000 0.293 109 Y C 2.589 178.541 175.900 0.086 0.000 1.124 109 Y CA 0.914 59.069 58.100 0.092 0.000 1.159 109 Y CB -0.988 37.546 38.460 0.123 0.000 1.008 109 Y HN -0.079 nan 8.280 nan 0.000 0.527 110 Y N 0.140 120.545 120.300 0.174 0.000 2.181 110 Y HA -0.292 4.258 4.550 -0.000 0.000 0.288 110 Y C 2.760 178.618 175.900 -0.071 0.000 1.146 110 Y CA 1.591 59.746 58.100 0.092 0.000 1.164 110 Y CB -0.683 37.919 38.460 0.238 0.000 0.982 110 Y HN 0.075 nan 8.280 nan 0.000 0.515 111 S N 0.254 115.746 115.700 -0.347 0.000 2.423 111 S HA -0.211 4.259 4.470 -0.000 0.000 0.231 111 S C 2.300 176.784 174.600 -0.194 0.000 1.014 111 S CA 1.298 59.249 58.200 -0.414 0.000 0.965 111 S CB -0.560 62.353 63.200 -0.477 0.000 0.785 111 S HN 0.641 nan 8.310 nan 0.000 0.495 112 R N 0.313 120.752 120.500 -0.102 0.000 2.092 112 R HA -0.024 4.316 4.340 -0.000 0.000 0.231 112 R C 1.951 178.262 176.300 0.019 0.000 1.119 112 R CA 1.688 57.779 56.100 -0.015 0.000 0.970 112 R CB -0.379 29.941 30.300 0.033 0.000 0.864 112 R HN 0.425 nan 8.270 nan 0.000 0.440 113 V N 0.966 120.886 119.914 0.010 0.000 2.323 113 V HA -0.129 3.990 4.120 -0.000 0.000 0.244 113 V C 2.550 178.719 176.094 0.126 0.000 1.041 113 V CA 1.806 64.176 62.300 0.117 0.000 1.025 113 V CB -0.693 31.225 31.823 0.157 0.000 0.656 113 V HN 0.367 nan 8.190 nan 0.000 0.451 114 R N 0.299 120.704 120.500 -0.158 0.000 2.127 114 R HA -0.205 4.134 4.340 -0.000 0.000 0.238 114 R C 2.329 178.729 176.300 0.167 0.000 1.134 114 R CA 1.565 57.630 56.100 -0.057 0.000 0.975 114 R CB -0.156 29.955 30.300 -0.315 0.000 0.865 114 R HN 0.470 nan 8.270 nan 0.000 0.447 115 K N 0.201 120.650 120.400 0.082 0.000 2.097 115 K HA -0.105 4.214 4.320 -0.000 0.000 0.206 115 K C 1.878 178.528 176.600 0.084 0.000 1.049 115 K CA 1.204 57.548 56.287 0.095 0.000 0.933 115 K CB -0.071 32.458 32.500 0.047 0.000 0.717 115 K HN 0.250 nan 8.250 nan 0.000 0.442 116 L N -0.369 120.899 121.223 0.076 0.000 2.450 116 L HA -0.111 4.229 4.340 -0.000 0.000 0.224 116 L C 1.327 178.041 176.870 -0.261 0.000 1.149 116 L CA 0.878 55.674 54.840 -0.073 0.000 0.816 116 L CB -0.239 41.760 42.059 -0.100 0.000 0.932 116 L HN 0.108 nan 8.230 nan 0.000 0.449 117 F N -2.323 117.555 119.950 -0.120 0.000 2.727 117 F HA 0.154 4.681 4.527 -0.000 0.000 0.302 117 F C 0.156 175.542 175.800 -0.689 0.000 1.107 117 F CA -0.325 57.456 58.000 -0.366 0.000 1.277 117 F CB 0.468 39.218 39.000 -0.418 0.000 1.079 117 F HN -0.152 nan 8.300 nan 0.000 0.594 118 Y N 0.602 120.991 120.300 0.149 0.000 2.705 118 Y HA 0.353 4.902 4.550 -0.000 0.000 0.355 118 Y C -2.070 173.860 175.900 0.050 0.000 1.039 118 Y CA -2.511 55.641 58.100 0.086 0.000 1.233 118 Y CB 0.367 38.876 38.460 0.083 0.000 1.103 118 Y HN -0.128 nan 8.280 nan 0.000 0.624 119 P HA 0.016 nan 4.420 nan 0.000 0.220 119 P C 0.384 177.729 177.300 0.075 0.000 1.154 119 P CA 1.052 64.190 63.100 0.063 0.000 0.830 119 P CB 0.914 32.620 31.700 0.010 0.000 0.803 120 D N -0.203 120.247 120.400 0.084 0.000 2.166 120 D HA 0.044 4.684 4.640 -0.000 0.000 0.295 120 D C 1.084 177.441 176.300 0.094 0.000 1.145 120 D CA 0.513 54.558 54.000 0.074 0.000 0.901 120 D CB -0.980 39.855 40.800 0.059 0.000 0.957 120 D HN -0.058 nan 8.370 nan 0.000 0.301 121 Q N 1.655 121.512 119.800 0.096 0.000 2.323 121 Q HA 0.418 4.758 4.340 -0.000 0.000 0.257 121 Q C -2.324 173.727 176.000 0.085 0.000 1.022 121 Q CA -1.469 54.380 55.803 0.076 0.000 0.919 121 Q CB -0.516 28.252 28.738 0.051 0.000 1.220 121 Q HN 0.095 nan 8.270 nan 0.000 0.427 122 P HA 0.281 nan 4.420 nan 0.000 0.271 122 P C -2.285 174.920 177.300 -0.158 0.000 1.216 122 P CA -0.834 62.227 63.100 -0.064 0.000 0.776 122 P CB 0.383 32.073 31.700 -0.016 0.000 0.881 123 P HA 0.096 nan 4.420 nan 0.000 0.274 123 P C -0.469 176.754 177.300 -0.129 0.000 1.256 123 P CA -0.376 62.577 63.100 -0.245 0.000 0.795 123 P CB 0.375 31.853 31.700 -0.371 0.000 1.038 124 V N 0.793 120.665 119.914 -0.071 0.000 2.763 124 V HA 0.139 4.259 4.120 -0.000 0.000 0.306 124 V C 0.652 176.730 176.094 -0.028 0.000 1.059 124 V CA 1.016 63.294 62.300 -0.037 0.000 1.138 124 V CB 0.632 32.443 31.823 -0.021 0.000 0.940 124 V HN 0.591 nan 8.190 nan 0.000 0.489 125 S N 3.094 118.788 115.700 -0.010 0.000 2.594 125 S HA 0.618 5.087 4.470 -0.000 0.000 0.296 125 S C -0.472 174.124 174.600 -0.007 0.000 1.124 125 S CA -0.452 57.754 58.200 0.011 0.000 1.011 125 S CB 1.507 64.742 63.200 0.059 0.000 1.016 125 S HN 0.842 nan 8.310 nan 0.000 0.485 126 T N 3.533 118.070 114.554 -0.027 0.000 2.824 126 T HA 0.624 4.974 4.350 -0.000 0.000 0.282 126 T C -1.184 173.468 174.700 -0.080 0.000 0.993 126 T CA -0.434 61.630 62.100 -0.059 0.000 0.967 126 T CB 1.342 70.164 68.868 -0.076 0.000 0.960 126 T HN 0.399 nan 8.240 nan 0.000 0.441 127 V N 4.284 124.160 119.914 -0.064 0.000 2.524 127 V HA 0.722 4.842 4.120 -0.000 0.000 0.297 127 V C -0.446 175.629 176.094 -0.030 0.000 1.035 127 V CA -0.847 61.443 62.300 -0.017 0.000 0.867 127 V CB 1.564 33.352 31.823 -0.058 0.000 1.004 127 V HN 0.821 nan 8.190 nan 0.000 0.426 128 V N 1.886 121.827 119.914 0.045 0.000 2.971 128 V HA 0.667 4.786 4.120 -0.000 0.000 0.309 128 V C -0.758 175.450 176.094 0.190 0.000 1.130 128 V CA -0.826 61.520 62.300 0.076 0.000 0.964 128 V CB 1.956 33.833 31.823 0.090 0.000 1.029 128 V HN 0.858 nan 8.190 nan 0.000 0.427 129 Q N 1.800 121.676 119.800 0.127 0.000 2.274 129 Q HA 0.682 5.021 4.340 -0.000 0.000 0.256 129 Q C -0.395 175.687 176.000 0.136 0.000 0.927 129 Q CA -0.455 55.441 55.803 0.155 0.000 0.939 129 Q CB 1.775 30.557 28.738 0.073 0.000 1.201 129 Q HN 1.160 nan 8.270 nan 0.000 0.426 130 V N 0.506 120.513 119.914 0.156 0.000 3.240 130 V HA 0.531 4.651 4.120 -0.000 0.000 0.306 130 V C 0.383 176.515 176.094 0.063 0.000 1.227 130 V CA -0.303 62.055 62.300 0.097 0.000 1.047 130 V CB 1.452 33.324 31.823 0.082 0.000 1.203 130 V HN 0.799 nan 8.190 nan 0.000 0.471 131 S N -0.717 114.999 115.700 0.027 0.000 2.387 131 S HA 0.277 4.747 4.470 -0.000 0.000 0.221 131 S C 0.512 175.123 174.600 0.017 0.000 1.041 131 S CA 0.907 59.118 58.200 0.019 0.000 0.959 131 S CB -0.182 63.020 63.200 0.003 0.000 0.843 131 S HN 0.838 nan 8.310 nan 0.000 0.488 135 P HA 0.129 nan 4.420 nan 0.000 0.261 135 P C -0.938 176.356 177.300 -0.011 0.000 1.268 135 P CA 0.585 63.680 63.100 -0.007 0.000 0.833 135 P CB 0.358 32.058 31.700 0.001 0.000 1.231 136 D N -2.340 118.052 120.400 -0.013 0.000 2.792 136 D HA 0.298 4.938 4.640 -0.000 0.000 0.335 136 D C 0.346 176.641 176.300 -0.008 0.000 1.353 136 D CA -0.521 53.473 54.000 -0.010 0.000 0.839 136 D CB -0.103 40.692 40.800 -0.008 0.000 1.396 136 D HN -0.200 nan 8.370 nan 0.000 0.479 137 A N -0.709 122.109 122.820 -0.003 0.000 2.168 137 A HA 0.069 4.388 4.320 -0.000 0.000 0.215 137 A C 1.768 179.358 177.584 0.010 0.000 1.152 137 A CA 1.954 53.994 52.037 0.005 0.000 0.716 137 A CB -1.179 17.826 19.000 0.008 0.000 0.794 137 A HN 0.732 nan 8.150 nan 0.000 0.465 138 T N -2.826 111.727 114.554 -0.000 0.000 3.085 138 T HA 0.121 4.471 4.350 -0.000 0.000 0.263 138 T C 0.563 175.255 174.700 -0.012 0.000 1.127 138 T CA 0.442 62.539 62.100 -0.006 0.000 1.103 138 T CB -0.663 68.194 68.868 -0.018 0.000 0.921 138 T HN -0.014 nan 8.240 nan 0.000 0.510 139 V N 2.460 122.367 119.914 -0.012 0.000 2.521 139 V HA 0.210 4.330 4.120 -0.000 0.000 0.286 139 V C 1.183 177.280 176.094 0.004 0.000 1.034 139 V CA 0.074 62.364 62.300 -0.017 0.000 1.045 139 V CB 0.737 32.548 31.823 -0.020 0.000 0.974 139 V HN 0.484 nan 8.190 nan 0.000 0.480 140 L N 5.470 126.691 121.223 -0.003 0.000 2.638 140 L HA 0.492 4.831 4.340 -0.000 0.000 0.232 140 L C 0.122 176.987 176.870 -0.008 0.000 1.099 140 L CA 0.397 55.267 54.840 0.051 0.000 0.883 140 L CB 0.632 42.703 42.059 0.020 0.000 1.136 140 L HN 0.554 nan 8.230 nan 0.000 0.492 141 I N -0.423 120.083 120.570 -0.107 0.000 2.722 141 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 141 I C -1.381 174.638 176.117 -0.164 0.000 1.267 141 I CA -0.182 60.945 61.300 -0.288 0.000 1.036 141 I CB 2.222 40.016 38.000 -0.344 0.000 1.281 141 I HN -0.031 nan 8.210 nan 0.000 0.423 142 E N 6.200 126.305 120.200 -0.158 0.000 2.275 142 E HA 0.704 5.053 4.350 -0.000 0.000 0.270 142 E C -1.990 174.603 176.600 -0.012 0.000 0.882 142 E CA -0.712 55.675 56.400 -0.023 0.000 0.758 142 E CB 2.146 31.875 29.700 0.048 0.000 1.195 142 E HN 0.468 nan 8.360 nan 0.000 0.419 143 V N 3.926 123.840 119.914 -0.000 0.000 2.495 143 V HA 0.335 4.455 4.120 -0.000 0.000 0.298 143 V C -0.292 175.841 176.094 0.066 0.000 1.031 143 V CA -0.743 61.556 62.300 -0.001 0.000 0.871 143 V CB 1.617 33.442 31.823 0.003 0.000 0.988 143 V HN 0.687 nan 8.190 nan 0.000 0.432 144 E N 3.340 123.585 120.200 0.076 0.000 2.151 144 E HA 0.723 5.073 4.350 -0.000 0.000 0.275 144 E C -0.762 175.896 176.600 0.097 0.000 0.936 144 E CA -0.549 55.922 56.400 0.117 0.000 0.777 144 E CB 1.833 31.636 29.700 0.172 0.000 1.108 144 E HN 0.836 nan 8.360 nan 0.000 0.401 145 A N 3.440 126.331 122.820 0.119 0.000 2.350 145 A HA 0.623 4.943 4.320 -0.000 0.000 0.324 145 A C -0.668 176.998 177.584 0.137 0.000 1.118 145 A CA -0.569 51.534 52.037 0.109 0.000 0.783 145 A CB 1.882 20.937 19.000 0.092 0.000 1.236 145 A HN 0.564 nan 8.150 nan 0.000 0.457 146 T N 1.352 115.974 114.554 0.113 0.000 2.824 146 T HA 0.547 4.896 4.350 -0.000 0.000 0.282 146 T C -0.786 173.957 174.700 0.071 0.000 0.993 146 T CA -0.289 61.860 62.100 0.081 0.000 0.967 146 T CB 1.305 70.235 68.868 0.104 0.000 0.960 146 T HN 0.465 nan 8.240 nan 0.000 0.441 147 V N 3.165 123.095 119.914 0.026 0.000 2.495 147 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 147 V C -1.057 175.087 176.094 0.084 0.000 1.031 147 V CA -1.030 61.295 62.300 0.042 0.000 0.871 147 V CB 1.828 33.620 31.823 -0.052 0.000 0.988 147 V HN 0.949 nan 8.190 nan 0.000 0.432 148 W N 7.416 128.651 121.300 -0.108 0.000 2.288 148 W HA 0.696 5.356 4.660 -0.001 0.000 0.325 148 W C -0.988 175.388 176.519 -0.239 0.000 1.019 148 W CA -0.669 56.508 57.345 -0.280 0.000 1.403 148 W CB 1.143 30.432 29.460 -0.286 0.000 1.226 148 W HN 0.436 nan 8.180 nan 0.000 0.391 149 L N 10.012 130.795 121.223 -0.733 0.000 2.489 149 L HA 0.488 4.828 4.340 -0.000 0.000 0.257 149 L C -2.302 174.178 176.870 -0.649 0.000 1.215 149 L CA -1.668 52.781 54.840 -0.652 0.000 0.915 149 L CB 0.458 42.300 42.059 -0.360 0.000 1.146 149 L HN 0.172 nan 8.230 nan 0.000 0.494 150 P HA 0.000 nan 4.420 nan 0.000 0.216 150 P CA 0.000 62.785 63.100 -0.526 0.000 0.800 150 P CB 0.000 31.376 31.700 -0.540 0.000 0.726