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 2frs_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENWEELLK VLGVXXXXXX XXXXXXXKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TRVYVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.343 177.300 0.072 0.000 1.155 1 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 1 P CB 0.000 31.668 31.700 -0.054 0.000 0.726 2 N N -0.491 118.265 118.700 0.092 0.000 2.321 2 N HA 0.525 4.542 4.740 -1.204 0.000 0.299 2 N C -0.394 175.280 175.510 0.273 0.000 1.048 2 N CA -0.542 52.640 53.050 0.219 0.000 0.836 2 N CB 0.856 39.421 38.487 0.129 0.000 1.269 2 N HN 0.252 nan 8.380 nan 0.000 0.486 3 F N 0.554 120.681 119.950 0.296 0.000 2.765 3 F HA 0.294 4.103 4.527 -1.198 0.000 0.302 3 F C 0.921 177.015 175.800 0.491 0.000 1.111 3 F CA -0.194 58.048 58.000 0.403 0.000 1.359 3 F CB 0.052 39.310 39.000 0.430 0.000 1.097 3 F HN 0.309 nan 8.300 nan 0.000 0.577 4 S N 0.505 116.484 115.700 0.465 0.000 2.558 4 S HA 0.470 4.218 4.470 -1.204 0.000 0.288 4 S C 0.612 175.382 174.600 0.283 0.000 1.318 4 S CA 0.501 58.902 58.200 0.335 0.000 1.056 4 S CB 0.397 63.690 63.200 0.155 0.000 0.853 4 S HN 0.545 nan 8.310 nan 0.000 0.505 5 G N 2.398 111.310 108.800 0.188 0.000 2.337 5 G HA2 0.166 3.404 3.960 -1.204 0.000 0.298 5 G HA3 0.166 3.404 3.960 -1.204 0.000 0.298 5 G C -2.023 172.749 174.900 -0.214 0.000 1.335 5 G CA -1.028 43.935 45.100 -0.228 0.000 0.875 5 G HN 0.524 nan 8.290 nan 0.000 0.579 6 N N 0.184 118.678 118.700 -0.344 0.000 2.457 6 N HA 0.441 4.459 4.740 -1.204 0.000 0.250 6 N C -1.341 174.027 175.510 -0.238 0.000 0.982 6 N CA -0.019 52.939 53.050 -0.153 0.000 0.941 6 N CB 1.159 39.596 38.487 -0.084 0.000 1.120 6 N HN 0.441 nan 8.380 nan 0.000 0.505 7 W N 1.921 123.244 121.300 0.038 0.000 2.529 7 W HA 0.358 4.323 4.660 -1.159 0.000 0.321 7 W C 0.632 177.271 176.519 0.199 0.000 1.047 7 W CA -0.882 56.520 57.345 0.095 0.000 1.216 7 W CB 1.469 30.931 29.460 0.003 0.000 1.357 7 W HN 0.224 nan 8.180 nan 0.000 0.489 8 K N 4.500 125.160 120.400 0.434 0.000 2.182 8 K HA 0.582 4.180 4.320 -1.204 0.000 0.262 8 K C -0.806 175.922 176.600 0.215 0.000 0.957 8 K CA -0.713 55.745 56.287 0.284 0.000 0.842 8 K CB 1.738 34.310 32.500 0.121 0.000 1.099 8 K HN 0.704 nan 8.250 nan 0.000 0.438 9 I N 5.891 126.426 120.570 -0.058 0.000 2.496 9 I HA 0.061 3.508 4.170 -1.204 0.000 0.285 9 I C 0.715 176.674 176.117 -0.263 0.000 1.080 9 I CA -0.245 60.727 61.300 -0.546 0.000 1.404 9 I CB 0.629 38.244 38.000 -0.642 0.000 1.403 9 I HN 0.876 nan 8.210 nan 0.000 0.539 10 I N 4.112 124.524 120.570 -0.263 0.000 4.456 10 I HA 0.413 3.860 4.170 -1.204 0.000 0.329 10 I C 0.075 176.117 176.117 -0.124 0.000 1.313 10 I CA -0.195 61.028 61.300 -0.129 0.000 1.205 10 I CB 0.202 38.171 38.000 -0.052 0.000 1.179 10 I HN 0.348 nan 8.210 nan 0.000 0.419 11 R N 1.052 121.449 120.500 -0.171 0.000 2.707 11 R HA 0.689 4.307 4.340 -1.204 0.000 0.272 11 R C -1.358 174.855 176.300 -0.146 0.000 1.011 11 R CA -0.546 55.483 56.100 -0.117 0.000 0.893 11 R CB 1.951 32.211 30.300 -0.067 0.000 1.233 11 R HN 0.134 nan 8.270 nan 0.000 0.464 12 S N 1.078 116.725 115.700 -0.089 0.000 2.592 12 S HA 0.455 4.202 4.470 -1.204 0.000 0.275 12 S C -1.665 172.937 174.600 0.004 0.000 1.169 12 S CA -0.591 57.570 58.200 -0.066 0.000 0.958 12 S CB 0.971 64.093 63.200 -0.130 0.000 1.095 12 S HN 0.384 nan 8.310 nan 0.000 0.471 13 E N 2.998 123.223 120.200 0.042 0.000 2.263 13 E HA 0.427 4.055 4.350 -1.204 0.000 0.268 13 E C -0.349 176.309 176.600 0.098 0.000 0.884 13 E CA -0.498 55.939 56.400 0.061 0.000 0.766 13 E CB 1.478 31.202 29.700 0.040 0.000 1.196 13 E HN 0.765 nan 8.360 nan 0.000 0.416 14 N N 0.911 119.674 118.700 0.106 0.000 2.882 14 N HA -0.169 3.848 4.740 -1.204 0.000 0.249 14 N C 0.360 175.963 175.510 0.156 0.000 1.079 14 N CA 0.812 53.924 53.050 0.102 0.000 0.800 14 N CB -1.243 37.287 38.487 0.071 0.000 1.124 14 N HN 0.780 nan 8.380 nan 0.000 0.557 15 W N 0.832 122.132 121.300 -0.000 0.000 2.379 15 W HA -0.064 3.852 4.660 -1.240 0.000 0.307 15 W C 1.603 178.123 176.519 0.001 0.000 1.200 15 W CA 1.505 58.851 57.345 0.001 0.000 1.297 15 W CB -0.093 29.366 29.460 -0.002 0.000 1.140 15 W HN 0.252 nan 8.180 nan 0.000 0.507 16 E N 0.257 120.452 120.200 -0.008 0.000 2.106 16 E HA -0.213 3.414 4.350 -1.204 0.000 0.192 16 E C 1.960 178.480 176.600 -0.132 0.000 0.984 16 E CA 1.392 57.711 56.400 -0.134 0.000 0.806 16 E CB -0.246 29.446 29.700 -0.013 0.000 0.750 16 E HN 0.456 nan 8.360 nan 0.000 0.458 17 E N 0.656 120.819 120.200 -0.061 0.000 2.106 17 E HA -0.182 3.446 4.350 -1.204 0.000 0.192 17 E C 2.254 178.805 176.600 -0.081 0.000 0.984 17 E CA 0.434 56.801 56.400 -0.055 0.000 0.806 17 E CB -0.137 29.553 29.700 -0.017 0.000 0.750 17 E HN 0.111 nan 8.360 nan 0.000 0.458 18 L N 1.092 122.261 121.223 -0.091 0.000 1.990 18 L HA -0.242 3.375 4.340 -1.204 0.000 0.213 18 L C 2.165 178.912 176.870 -0.205 0.000 1.072 18 L CA 1.571 56.336 54.840 -0.124 0.000 0.755 18 L CB -0.420 41.567 42.059 -0.120 0.000 0.889 18 L HN 0.066 nan 8.230 nan 0.000 0.432 19 L N -0.593 120.435 121.223 -0.325 0.000 2.056 19 L HA -0.192 3.426 4.340 -1.204 0.000 0.207 19 L C 2.521 179.282 176.870 -0.181 0.000 1.078 19 L CA 1.741 56.388 54.840 -0.322 0.000 0.749 19 L CB -1.038 40.748 42.059 -0.456 0.000 0.901 19 L HN 0.249 nan 8.230 nan 0.000 0.433 20 K N -1.205 119.114 120.400 -0.135 0.000 2.062 20 K HA -0.092 3.506 4.320 -1.204 0.000 0.205 20 K C 2.122 178.680 176.600 -0.070 0.000 1.051 20 K CA 0.948 57.184 56.287 -0.086 0.000 0.941 20 K CB -0.343 32.121 32.500 -0.060 0.000 0.719 20 K HN 0.118 nan 8.250 nan 0.000 0.440 21 V N 1.549 121.423 119.914 -0.067 0.000 2.490 21 V HA -0.106 3.291 4.120 -1.204 0.000 0.250 21 V C 0.947 177.006 176.094 -0.059 0.000 1.061 21 V CA 1.178 63.446 62.300 -0.053 0.000 1.064 21 V CB -0.046 31.751 31.823 -0.043 0.000 0.670 21 V HN 0.123 nan 8.190 nan 0.000 0.461 22 L N -0.962 120.213 121.223 -0.079 0.000 2.567 22 L HA 0.431 4.049 4.340 -1.204 0.000 0.238 22 L C 2.111 178.935 176.870 -0.077 0.000 1.168 22 L CA 0.382 55.174 54.840 -0.079 0.000 0.817 22 L CB -0.122 41.876 42.059 -0.102 0.000 1.409 22 L HN 0.198 nan 8.230 nan 0.000 0.502 23 G N 0.019 108.777 108.800 -0.070 0.000 2.491 23 G HA2 -0.142 3.096 3.960 -1.204 0.000 0.218 23 G HA3 -0.142 3.096 3.960 -1.204 0.000 0.218 23 G C 0.729 175.588 174.900 -0.069 0.000 1.180 23 G CA 0.879 45.943 45.100 -0.060 0.000 0.774 23 G HN 0.555 nan 8.290 nan 0.000 0.562 39 P HA 0.698 nan 4.420 nan 0.000 0.290 39 P C -0.119 177.251 177.300 0.116 0.000 1.276 39 P CA -0.376 62.716 63.100 -0.013 0.000 0.808 39 P CB 1.770 33.434 31.700 -0.060 0.000 0.966 40 A N 2.642 125.518 122.820 0.093 0.000 2.302 40 A HA 0.604 4.202 4.320 -1.204 0.000 0.285 40 A C -0.486 177.137 177.584 0.065 0.000 1.105 40 A CA -0.408 51.712 52.037 0.138 0.000 0.816 40 A CB 0.518 19.571 19.000 0.089 0.000 1.067 40 A HN 0.387 nan 8.150 nan 0.000 0.489 41 V N 1.700 121.651 119.914 0.060 0.000 2.623 41 V HA 0.411 3.809 4.120 -1.204 0.000 0.304 41 V C -0.304 175.855 176.094 0.108 0.000 1.054 41 V CA -0.553 61.720 62.300 -0.045 0.000 0.882 41 V CB 1.621 33.239 31.823 -0.342 0.000 1.002 41 V HN 1.005 nan 8.190 nan 0.000 0.424 42 E N 4.806 125.045 120.200 0.065 0.000 2.158 42 E HA 0.669 4.297 4.350 -1.204 0.000 0.271 42 E C -1.518 175.156 176.600 0.124 0.000 0.911 42 E CA -0.548 55.933 56.400 0.135 0.000 0.767 42 E CB 1.522 31.296 29.700 0.123 0.000 1.120 42 E HN 0.664 nan 8.360 nan 0.000 0.405 43 I N 4.195 124.919 120.570 0.257 0.000 2.465 43 I HA 0.350 3.797 4.170 -1.204 0.000 0.291 43 I C -0.427 175.847 176.117 0.261 0.000 1.014 43 I CA -0.869 60.584 61.300 0.255 0.000 1.093 43 I CB 1.978 40.195 38.000 0.361 0.000 1.267 43 I HN 0.374 nan 8.210 nan 0.000 0.431 44 K N 6.570 127.115 120.400 0.241 0.000 2.413 44 K HA 0.423 4.021 4.320 -1.204 0.000 0.257 44 K C -1.232 175.355 176.600 -0.022 0.000 0.946 44 K CA -0.559 55.806 56.287 0.131 0.000 0.823 44 K CB 1.851 34.415 32.500 0.107 0.000 1.109 44 K HN 0.642 nan 8.250 nan 0.000 0.427 45 Q N 3.743 123.469 119.800 -0.124 0.000 2.330 45 Q HA 0.242 3.860 4.340 -1.204 0.000 0.269 45 Q C -1.398 174.442 176.000 -0.266 0.000 1.022 45 Q CA -0.539 54.988 55.803 -0.460 0.000 0.796 45 Q CB 1.746 30.161 28.738 -0.538 0.000 1.271 45 Q HN 0.639 nan 8.270 nan 0.000 0.450 46 E N 3.010 123.037 120.200 -0.288 0.000 2.235 46 E HA 0.379 4.007 4.350 -1.204 0.000 0.252 46 E C 0.027 176.548 176.600 -0.131 0.000 0.886 46 E CA 0.017 56.327 56.400 -0.150 0.000 0.767 46 E CB 1.493 31.130 29.700 -0.105 0.000 1.205 46 E HN 1.012 nan 8.360 nan 0.000 0.421 47 G N 4.158 112.916 108.800 -0.070 0.000 2.591 47 G HA2 -0.361 2.876 3.960 -1.204 0.000 0.298 47 G HA3 -0.361 2.876 3.960 -1.204 0.000 0.298 47 G C 0.464 175.394 174.900 0.051 0.000 1.195 47 G CA 0.446 45.548 45.100 0.003 0.000 0.989 47 G HN 0.602 nan 8.290 nan 0.000 0.551 48 D N 1.348 121.825 120.400 0.128 0.000 2.340 48 D HA 0.260 4.178 4.640 -1.204 0.000 0.220 48 D C 1.013 177.395 176.300 0.136 0.000 1.039 48 D CA 0.970 55.137 54.000 0.278 0.000 0.866 48 D CB 0.085 41.078 40.800 0.322 0.000 0.913 48 D HN 0.333 nan 8.370 nan 0.000 0.523 49 T N 0.603 115.102 114.554 -0.091 0.000 2.799 49 T HA 0.400 4.027 4.350 -1.204 0.000 0.286 49 T C -0.246 174.180 174.700 -0.457 0.000 0.973 49 T CA -0.253 61.745 62.100 -0.169 0.000 1.035 49 T CB 0.717 69.515 68.868 -0.116 0.000 0.932 49 T HN -0.199 nan 8.240 nan 0.000 0.469 50 F N 2.056 121.679 119.950 -0.544 0.000 2.563 50 F HA 0.535 4.362 4.527 -1.167 0.000 0.316 50 F C -0.512 175.009 175.800 -0.465 0.000 1.076 50 F CA -1.227 56.397 58.000 -0.627 0.000 0.921 50 F CB 1.643 39.865 39.000 -1.297 0.000 1.209 50 F HN 0.512 nan 8.300 nan 0.000 0.462 51 Y N 4.108 124.309 120.300 -0.166 0.000 2.350 51 Y HA 0.761 4.603 4.550 -1.180 0.000 0.338 51 Y C -1.447 174.441 175.900 -0.020 0.000 0.961 51 Y CA -1.327 56.714 58.100 -0.099 0.000 1.100 51 Y CB 1.059 39.478 38.460 -0.068 0.000 1.179 51 Y HN 0.446 nan 8.280 nan 0.000 0.454 52 I N 7.094 127.336 120.570 -0.547 0.000 2.468 52 I HA 0.365 3.813 4.170 -1.204 0.000 0.285 52 I C -1.070 174.673 176.117 -0.623 0.000 1.039 52 I CA -0.955 60.076 61.300 -0.449 0.000 1.074 52 I CB 1.960 39.833 38.000 -0.212 0.000 1.228 52 I HN 0.531 nan 8.210 nan 0.000 0.436 53 K N 4.966 125.028 120.400 -0.563 0.000 2.274 53 K HA 0.599 4.196 4.320 -1.204 0.000 0.262 53 K C -1.011 175.487 176.600 -0.169 0.000 0.961 53 K CA -0.217 55.866 56.287 -0.341 0.000 0.833 53 K CB 1.595 33.971 32.500 -0.208 0.000 1.102 53 K HN 0.551 nan 8.250 nan 0.000 0.436 54 T N 1.820 116.296 114.554 -0.130 0.000 2.807 54 T HA 0.360 3.988 4.350 -1.204 0.000 0.279 54 T C -1.250 173.424 174.700 -0.044 0.000 0.993 54 T CA -0.609 61.433 62.100 -0.096 0.000 0.970 54 T CB 1.532 70.325 68.868 -0.125 0.000 0.950 54 T HN 0.510 nan 8.240 nan 0.000 0.441 55 S N 1.774 117.462 115.700 -0.019 0.000 2.541 55 S HA 0.778 4.526 4.470 -1.204 0.000 0.271 55 S C -0.073 174.531 174.600 0.005 0.000 1.133 55 S CA -0.641 57.560 58.200 0.001 0.000 0.876 55 S CB 1.456 64.664 63.200 0.012 0.000 1.105 55 S HN 0.897 nan 8.310 nan 0.000 0.470 56 T N -0.363 114.196 114.554 0.009 0.000 2.864 56 T HA 0.422 4.049 4.350 -1.204 0.000 0.276 56 T C 1.664 176.372 174.700 0.014 0.000 1.006 56 T CA 0.309 62.414 62.100 0.008 0.000 0.970 56 T CB 0.010 68.884 68.868 0.011 0.000 1.420 56 T HN 0.774 nan 8.240 nan 0.000 0.601 57 T N -1.121 113.442 114.554 0.014 0.000 2.915 57 T HA -0.069 3.558 4.350 -1.204 0.000 0.269 57 T C 1.772 176.483 174.700 0.019 0.000 1.071 57 T CA 1.423 63.533 62.100 0.016 0.000 1.132 57 T CB -0.791 68.085 68.868 0.014 0.000 0.878 57 T HN 0.881 nan 8.240 nan 0.000 0.479 58 V N -2.924 117.004 119.914 0.022 0.000 3.604 58 V HA 0.533 3.930 4.120 -1.204 0.000 0.277 58 V C 0.567 176.677 176.094 0.026 0.000 1.399 58 V CA -0.836 61.478 62.300 0.024 0.000 1.034 58 V CB -0.442 31.396 31.823 0.026 0.000 0.824 58 V HN 0.234 nan 8.190 nan 0.000 0.439 59 R N -0.233 120.284 120.500 0.027 0.000 2.837 59 R HA 0.791 4.408 4.340 -1.204 0.000 0.271 59 R C -0.978 175.336 176.300 0.024 0.000 0.993 59 R CA -0.130 55.987 56.100 0.029 0.000 0.931 59 R CB 2.172 32.495 30.300 0.037 0.000 1.206 59 R HN 0.234 nan 8.270 nan 0.000 0.474 60 T N 0.499 115.067 114.554 0.023 0.000 2.923 60 T HA 0.545 4.172 4.350 -1.204 0.000 0.311 60 T C -1.469 173.241 174.700 0.017 0.000 1.183 60 T CA -0.458 61.652 62.100 0.018 0.000 1.020 60 T CB 1.652 70.535 68.868 0.024 0.000 1.165 60 T HN 0.753 nan 8.240 nan 0.000 0.482 61 T N 1.117 115.672 114.554 0.001 0.000 2.894 61 T HA 0.761 4.389 4.350 -1.204 0.000 0.309 61 T C -1.310 173.371 174.700 -0.031 0.000 1.208 61 T CA -0.897 61.204 62.100 0.001 0.000 1.016 61 T CB 2.056 70.924 68.868 0.000 0.000 1.192 61 T HN 0.577 nan 8.240 nan 0.000 0.491 62 E N 1.114 121.307 120.200 -0.012 0.000 2.266 62 E HA 0.694 4.321 4.350 -1.204 0.000 0.268 62 E C -0.659 175.932 176.600 -0.015 0.000 0.879 62 E CA -1.047 55.314 56.400 -0.064 0.000 0.762 62 E CB 2.554 32.300 29.700 0.076 0.000 1.199 62 E HN 0.829 nan 8.360 nan 0.000 0.422 63 I N -0.602 119.923 120.570 -0.076 0.000 2.730 63 I HA 0.601 4.048 4.170 -1.204 0.000 0.298 63 I C -1.134 174.999 176.117 0.027 0.000 1.089 63 I CA -0.862 60.467 61.300 0.049 0.000 1.041 63 I CB 2.196 40.280 38.000 0.140 0.000 1.235 63 I HN 0.270 nan 8.210 nan 0.000 0.423 64 N N 5.118 123.854 118.700 0.059 0.000 2.352 64 N HA 0.630 4.648 4.740 -1.204 0.000 0.291 64 N C -1.583 173.858 175.510 -0.114 0.000 1.040 64 N CA -0.217 52.828 53.050 -0.008 0.000 0.864 64 N CB 2.550 41.078 38.487 0.069 0.000 1.440 64 N HN 0.699 nan 8.380 nan 0.000 0.483 65 F N -0.530 119.240 119.950 -0.299 0.000 2.686 65 F HA 0.595 4.398 4.527 -1.206 0.000 0.311 65 F C -1.061 174.651 175.800 -0.147 0.000 1.128 65 F CA -1.132 56.581 58.000 -0.478 0.000 0.946 65 F CB 1.613 39.766 39.000 -1.412 0.000 1.336 65 F HN 0.090 nan 8.300 nan 0.000 0.457 66 K N 1.888 122.376 120.400 0.147 0.000 2.324 66 K HA 0.679 4.277 4.320 -1.204 0.000 0.253 66 K C -1.396 175.372 176.600 0.280 0.000 0.932 66 K CA -0.921 55.469 56.287 0.170 0.000 0.799 66 K CB 2.209 34.773 32.500 0.106 0.000 1.154 66 K HN 0.741 nan 8.250 nan 0.000 0.425 67 V N 3.389 123.455 119.914 0.254 0.000 2.617 67 V HA 0.110 3.508 4.120 -1.204 0.000 0.304 67 V C 1.368 177.513 176.094 0.085 0.000 1.040 67 V CA 1.781 64.131 62.300 0.084 0.000 1.149 67 V CB 0.516 32.282 31.823 -0.097 0.000 0.914 67 V HN 1.154 nan 8.190 nan 0.000 0.487 68 G N 3.745 112.566 108.800 0.034 0.000 2.176 68 G HA2 -0.195 3.043 3.960 -1.204 0.000 0.253 68 G HA3 -0.195 3.043 3.960 -1.204 0.000 0.253 68 G C -0.047 174.892 174.900 0.065 0.000 0.979 68 G CA 0.172 45.297 45.100 0.042 0.000 0.641 68 G HN 0.709 nan 8.290 nan 0.000 0.530 69 E N 0.690 120.957 120.200 0.111 0.000 2.199 69 E HA 0.423 4.051 4.350 -1.204 0.000 0.265 69 E C -0.320 176.397 176.600 0.196 0.000 0.882 69 E CA -0.715 55.763 56.400 0.130 0.000 0.759 69 E CB 1.564 31.346 29.700 0.137 0.000 1.148 69 E HN 0.484 nan 8.360 nan 0.000 0.412 70 E N 2.410 122.685 120.200 0.126 0.000 2.413 70 E HA 0.192 3.820 4.350 -1.204 0.000 0.263 70 E C -0.567 176.171 176.600 0.231 0.000 1.015 70 E CA 0.394 56.851 56.400 0.095 0.000 0.916 70 E CB 0.408 30.108 29.700 0.000 0.000 0.947 70 E HN 0.314 nan 8.360 nan 0.000 0.440 71 F N -1.328 118.623 119.950 0.000 0.000 2.715 71 F HA 0.540 4.321 4.527 -1.243 0.000 0.318 71 F C -0.721 175.088 175.800 0.015 0.000 1.141 71 F CA -1.265 56.756 58.000 0.034 0.000 0.950 71 F CB 1.190 40.247 39.000 0.094 0.000 1.374 71 F HN 0.164 nan 8.300 nan 0.000 0.477 72 E N 0.849 121.108 120.200 0.098 0.000 2.179 72 E HA 0.470 4.098 4.350 -1.204 0.000 0.275 72 E C -0.957 175.686 176.600 0.072 0.000 0.945 72 E CA -0.705 55.684 56.400 -0.018 0.000 0.792 72 E CB 2.321 32.041 29.700 0.033 0.000 1.125 72 E HN 0.752 nan 8.360 nan 0.000 0.397 73 E N 1.823 122.008 120.200 -0.025 0.000 2.310 73 E HA 0.343 3.971 4.350 -1.204 0.000 0.243 73 E C -0.889 175.721 176.600 0.015 0.000 1.027 73 E CA -0.869 55.567 56.400 0.060 0.000 0.887 73 E CB 1.177 30.969 29.700 0.154 0.000 1.828 73 E HN 0.275 nan 8.360 nan 0.000 0.456 74 Q N -0.012 119.807 119.800 0.033 0.000 2.416 74 Q HA 0.447 4.065 4.340 -1.204 0.000 0.279 74 Q C -0.931 175.085 176.000 0.027 0.000 1.101 74 Q CA -0.954 54.860 55.803 0.019 0.000 0.830 74 Q CB 2.458 31.210 28.738 0.023 0.000 1.402 74 Q HN 0.511 nan 8.270 nan 0.000 0.445 75 T N -0.027 114.535 114.554 0.013 0.000 2.816 75 T HA 0.061 3.689 4.350 -1.204 0.000 0.282 75 T C 1.527 176.239 174.700 0.021 0.000 0.993 75 T CA -0.562 61.549 62.100 0.018 0.000 0.994 75 T CB 0.890 69.754 68.868 -0.006 0.000 1.025 75 T HN 0.356 nan 8.240 nan 0.000 0.529 76 V N 1.856 121.782 119.914 0.020 0.000 2.250 76 V HA -0.217 3.181 4.120 -1.204 0.000 0.250 76 V C 2.474 178.538 176.094 -0.050 0.000 1.060 76 V CA 2.395 64.692 62.300 -0.006 0.000 1.030 76 V CB -0.638 31.159 31.823 -0.043 0.000 0.643 76 V HN 0.996 nan 8.190 nan 0.000 0.445 77 D N -0.677 119.689 120.400 -0.057 0.000 2.371 77 D HA 0.051 3.968 4.640 -1.204 0.000 0.221 77 D C 1.541 177.820 176.300 -0.034 0.000 0.986 77 D CA 1.204 55.166 54.000 -0.064 0.000 0.899 77 D CB 0.292 41.055 40.800 -0.061 0.000 0.902 77 D HN 0.641 nan 8.370 nan 0.000 0.530 78 G N 0.488 109.279 108.800 -0.015 0.000 2.192 78 G HA2 -0.220 3.017 3.960 -1.204 0.000 0.193 78 G HA3 -0.220 3.017 3.960 -1.204 0.000 0.193 78 G C 0.200 175.099 174.900 -0.002 0.000 0.999 78 G CA -0.464 44.635 45.100 -0.001 0.000 0.659 78 G HN 0.320 nan 8.290 nan 0.000 0.503 79 R N 1.035 121.529 120.500 -0.009 0.000 2.441 79 R HA 0.398 4.015 4.340 -1.204 0.000 0.284 79 R C -2.510 173.783 176.300 -0.012 0.000 1.070 79 R CA -1.627 54.466 56.100 -0.012 0.000 1.047 79 R CB 0.463 30.752 30.300 -0.018 0.000 1.016 79 R HN 0.060 nan 8.270 nan 0.000 0.477 80 P HA -0.100 nan 4.420 nan 0.000 0.262 80 P C -0.589 176.691 177.300 -0.034 0.000 1.182 80 P CA 0.120 63.210 63.100 -0.016 0.000 0.761 80 P CB 0.353 32.046 31.700 -0.011 0.000 0.795 81 C N 1.677 120.946 119.300 -0.051 0.000 2.994 81 C HA 0.665 4.403 4.460 -1.204 0.000 0.305 81 C C -0.612 174.295 174.990 -0.139 0.000 1.251 81 C CA -1.307 57.659 59.018 -0.087 0.000 1.478 81 C CB 1.368 29.055 27.740 -0.088 0.000 1.922 81 C HN 0.457 nan 8.230 nan 0.000 0.472 82 K N 1.752 122.054 120.400 -0.163 0.000 2.172 82 K HA 0.679 4.277 4.320 -1.204 0.000 0.276 82 K C -0.278 176.114 176.600 -0.347 0.000 1.013 82 K CA 0.179 56.327 56.287 -0.232 0.000 0.913 82 K CB 1.013 33.419 32.500 -0.157 0.000 1.055 82 K HN 0.881 nan 8.250 nan 0.000 0.461 83 S N 2.931 118.266 115.700 -0.609 0.000 2.566 83 S HA 0.601 4.348 4.470 -1.204 0.000 0.298 83 S C -1.735 172.475 174.600 -0.651 0.000 1.083 83 S CA -0.796 56.951 58.200 -0.756 0.000 0.978 83 S CB 1.358 63.845 63.200 -1.189 0.000 1.073 83 S HN 0.510 nan 8.310 nan 0.000 0.491 84 L N 2.922 123.886 121.223 -0.432 0.000 2.470 84 L HA 0.674 4.291 4.340 -1.204 0.000 0.268 84 L C -1.484 175.199 176.870 -0.312 0.000 0.964 84 L CA -0.408 54.286 54.840 -0.244 0.000 0.839 84 L CB 1.599 43.551 42.059 -0.178 0.000 1.276 84 L HN 0.459 nan 8.230 nan 0.000 0.403 85 V N 4.951 124.710 119.914 -0.259 0.000 2.472 85 V HA 0.598 3.995 4.120 -1.204 0.000 0.290 85 V C -0.101 175.791 176.094 -0.336 0.000 1.037 85 V CA -0.644 61.389 62.300 -0.446 0.000 0.908 85 V CB 1.673 33.147 31.823 -0.580 0.000 0.985 85 V HN 0.743 nan 8.190 nan 0.000 0.454 86 K N 2.707 122.892 120.400 -0.359 0.000 2.395 86 K HA 0.465 4.063 4.320 -1.204 0.000 0.247 86 K C -1.500 174.943 176.600 -0.263 0.000 0.973 86 K CA -0.670 55.469 56.287 -0.247 0.000 0.828 86 K CB 2.355 34.785 32.500 -0.118 0.000 1.272 86 K HN 0.552 nan 8.250 nan 0.000 0.439 87 W N 1.790 123.092 121.300 0.003 0.000 2.304 87 W HA 0.113 4.062 4.660 -1.185 0.000 0.313 87 W C 1.365 177.893 176.519 0.015 0.000 1.323 87 W CA 0.016 57.378 57.345 0.029 0.000 1.223 87 W CB 0.672 30.173 29.460 0.069 0.000 1.237 87 W HN 0.791 nan 8.180 nan 0.000 0.535 88 E N 1.821 122.187 120.200 0.277 0.000 2.170 88 E HA -0.066 3.562 4.350 -1.204 0.000 0.191 88 E C 0.742 177.449 176.600 0.179 0.000 0.981 88 E CA 1.066 57.569 56.400 0.172 0.000 0.830 88 E CB 0.380 30.149 29.700 0.116 0.000 0.775 88 E HN 0.407 nan 8.360 nan 0.000 0.470 89 S N -1.717 114.126 115.700 0.238 0.000 2.790 89 S HA 0.209 3.957 4.470 -1.204 0.000 0.292 89 S C 0.351 175.012 174.600 0.101 0.000 1.197 89 S CA -0.766 57.519 58.200 0.143 0.000 0.851 89 S CB 0.883 64.150 63.200 0.111 0.000 1.217 89 S HN 0.084 nan 8.310 nan 0.000 0.526 90 E N 0.723 120.910 120.200 -0.022 0.000 2.265 90 E HA -0.015 3.612 4.350 -1.204 0.000 0.196 90 E C 0.685 177.254 176.600 -0.052 0.000 0.996 90 E CA 0.994 57.299 56.400 -0.158 0.000 0.832 90 E CB -0.205 29.428 29.700 -0.112 0.000 0.756 90 E HN 0.487 nan 8.360 nan 0.000 0.491 91 N N 0.301 119.071 118.700 0.116 0.000 2.184 91 N HA 0.052 4.069 4.740 -1.204 0.000 0.206 91 N C -0.268 175.512 175.510 0.450 0.000 1.151 91 N CA 0.125 53.301 53.050 0.211 0.000 0.878 91 N CB 0.998 39.537 38.487 0.086 0.000 1.014 91 N HN -0.032 nan 8.380 nan 0.000 0.512 92 K N 1.719 122.440 120.400 0.534 0.000 2.535 92 K HA 0.334 3.931 4.320 -1.204 0.000 0.251 92 K C -1.222 175.662 176.600 0.473 0.000 0.942 92 K CA -0.489 56.088 56.287 0.484 0.000 0.798 92 K CB 1.744 34.408 32.500 0.274 0.000 1.267 92 K HN -0.048 nan 8.250 nan 0.000 0.434 93 M N 2.575 122.304 119.600 0.215 0.000 2.528 93 M HA 0.650 4.407 4.480 -1.204 0.000 0.321 93 M C -0.904 175.284 176.300 -0.186 0.000 1.153 93 M CA -0.935 54.275 55.300 -0.150 0.000 0.951 93 M CB 1.910 34.146 32.600 -0.607 0.000 1.705 93 M HN 0.257 nan 8.290 nan 0.000 0.451 94 V N 0.028 119.743 119.914 -0.331 0.000 2.789 94 V HA 0.803 4.201 4.120 -1.204 0.000 0.311 94 V C -1.347 174.339 176.094 -0.679 0.000 1.073 94 V CA -0.680 61.380 62.300 -0.400 0.000 0.921 94 V CB 1.298 32.991 31.823 -0.216 0.000 1.009 94 V HN 1.158 nan 8.190 nan 0.000 0.426 95 C N 3.628 122.350 119.300 -0.964 0.000 2.364 95 C HA 0.898 4.636 4.460 -1.204 0.000 0.324 95 C C 0.317 174.864 174.990 -0.738 0.000 1.234 95 C CA 0.965 59.301 59.018 -1.137 0.000 1.417 95 C CB 0.470 26.841 27.740 -2.281 0.000 2.101 95 C HN 1.483 nan 8.230 nan 0.000 0.466 96 E N 4.077 123.979 120.200 -0.496 0.000 2.216 96 E HA 0.640 4.268 4.350 -1.204 0.000 0.279 96 E C -0.815 175.594 176.600 -0.319 0.000 0.997 96 E CA -0.364 55.837 56.400 -0.332 0.000 0.817 96 E CB 1.062 30.618 29.700 -0.240 0.000 1.096 96 E HN 0.878 nan 8.360 nan 0.000 0.393 97 Q N -0.481 119.178 119.800 -0.235 0.000 2.377 97 Q HA 0.730 4.347 4.340 -1.204 0.000 0.271 97 Q C -0.530 175.385 176.000 -0.142 0.000 1.077 97 Q CA -0.931 54.754 55.803 -0.196 0.000 0.820 97 Q CB 2.123 30.781 28.738 -0.134 0.000 1.347 97 Q HN 0.631 nan 8.270 nan 0.000 0.444 98 K N 1.836 122.156 120.400 -0.134 0.000 2.507 98 K HA 0.430 4.028 4.320 -1.204 0.000 0.251 98 K C -0.951 175.598 176.600 -0.085 0.000 0.943 98 K CA -0.642 55.585 56.287 -0.099 0.000 0.794 98 K CB 0.941 33.382 32.500 -0.099 0.000 1.188 98 K HN 0.628 nan 8.250 nan 0.000 0.428 99 L N 2.495 123.679 121.223 -0.064 0.000 2.485 99 L HA 0.056 3.674 4.340 -1.204 0.000 0.275 99 L C 1.039 177.879 176.870 -0.049 0.000 1.207 99 L CA -0.590 54.219 54.840 -0.052 0.000 0.855 99 L CB 0.575 42.609 42.059 -0.040 0.000 1.114 99 L HN 0.726 nan 8.230 nan 0.000 0.485 100 L N 2.834 124.031 121.223 -0.044 0.000 2.376 100 L HA 0.017 3.634 4.340 -1.204 0.000 0.219 100 L C 0.942 177.796 176.870 -0.028 0.000 1.133 100 L CA 1.136 55.954 54.840 -0.036 0.000 0.816 100 L CB -0.969 41.071 42.059 -0.031 0.000 0.933 100 L HN 0.722 nan 8.230 nan 0.000 0.449 101 K N -1.199 119.185 120.400 -0.026 0.000 2.582 101 K HA 0.631 4.228 4.320 -1.204 0.000 0.259 101 K C -0.193 176.394 176.600 -0.022 0.000 0.973 101 K CA -0.148 56.127 56.287 -0.021 0.000 0.880 101 K CB 0.345 32.835 32.500 -0.017 0.000 1.310 101 K HN 0.368 nan 8.250 nan 0.000 0.443 102 G N -0.778 108.009 108.800 -0.022 0.000 2.353 102 G HA2 0.610 3.848 3.960 -1.204 0.000 0.424 102 G HA3 0.610 3.848 3.960 -1.204 0.000 0.424 102 G C -0.540 174.346 174.900 -0.024 0.000 1.320 102 G CA 0.846 45.933 45.100 -0.022 0.000 0.995 102 G HN 1.753 nan 8.290 nan 0.000 0.580 103 E N -1.416 118.770 120.200 -0.023 0.000 2.235 103 E HA 1.015 4.643 4.350 -1.204 0.000 0.265 103 E C 0.499 177.083 176.600 -0.026 0.000 0.940 103 E CA -0.035 56.350 56.400 -0.024 0.000 0.819 103 E CB 1.957 31.644 29.700 -0.022 0.000 1.206 103 E HN 2.530 nan 8.360 nan 0.000 0.409 104 G N 0.211 108.994 108.800 -0.028 0.000 2.430 104 G HA2 0.630 3.867 3.960 -1.204 0.000 0.300 104 G HA3 0.630 3.867 3.960 -1.204 0.000 0.300 104 G C -2.774 172.108 174.900 -0.030 0.000 1.330 104 G CA -0.059 45.024 45.100 -0.029 0.000 0.813 104 G HN 0.708 nan 8.290 nan 0.000 0.487 105 P HA 0.345 nan 4.420 nan 0.000 0.272 105 P C -0.653 176.628 177.300 -0.032 0.000 1.223 105 P CA -0.289 62.793 63.100 -0.030 0.000 0.784 105 P CB 1.143 32.825 31.700 -0.030 0.000 0.923 106 K N 1.502 121.882 120.400 -0.033 0.000 2.436 106 K HA 0.220 3.817 4.320 -1.204 0.000 0.282 106 K C 0.082 176.661 176.600 -0.035 0.000 1.044 106 K CA 0.215 56.479 56.287 -0.039 0.000 1.028 106 K CB -0.374 32.102 32.500 -0.039 0.000 0.919 106 K HN 0.614 nan 8.250 nan 0.000 0.474 107 T N 0.570 115.100 114.554 -0.040 0.000 2.885 107 T HA 0.781 4.409 4.350 -1.204 0.000 0.285 107 T C -0.573 174.101 174.700 -0.044 0.000 1.019 107 T CA -0.792 61.293 62.100 -0.024 0.000 1.010 107 T CB 1.554 70.419 68.868 -0.006 0.000 1.022 107 T HN 0.527 nan 8.240 nan 0.000 0.466 108 S N 1.060 116.751 115.700 -0.015 0.000 2.636 108 S HA 0.829 4.577 4.470 -1.204 0.000 0.268 108 S C -1.663 172.977 174.600 0.067 0.000 1.159 108 S CA -1.212 56.940 58.200 -0.081 0.000 0.815 108 S CB 1.314 64.438 63.200 -0.127 0.000 1.130 108 S HN 1.307 nan 8.310 nan 0.000 0.471 109 W N -0.014 121.236 121.300 -0.083 0.000 3.074 109 W HA 0.734 5.359 4.660 -0.059 0.000 0.332 109 W C -1.563 174.903 176.519 -0.088 0.000 1.253 109 W CA -0.515 56.789 57.345 -0.069 0.000 1.180 109 W CB 0.777 30.194 29.460 -0.071 0.000 1.445 109 W HN 1.130 nan 8.180 nan 0.000 0.573 110 T N -0.204 114.583 114.554 0.389 0.000 2.903 110 T HA 0.751 4.379 4.350 -1.204 0.000 0.299 110 T C -1.126 173.794 174.700 0.366 0.000 1.093 110 T CA -0.984 61.273 62.100 0.261 0.000 1.002 110 T CB 2.893 71.827 68.868 0.110 0.000 1.127 110 T HN 0.592 nan 8.240 nan 0.000 0.488 111 R N 1.260 121.940 120.500 0.301 0.000 2.575 111 R HA 0.600 4.218 4.340 -1.204 0.000 0.293 111 R C -0.856 175.656 176.300 0.352 0.000 0.983 111 R CA -0.786 55.452 56.100 0.231 0.000 0.887 111 R CB 2.153 32.508 30.300 0.091 0.000 1.184 111 R HN 0.940 nan 8.270 nan 0.000 0.445 112 E N 4.088 124.500 120.200 0.353 0.000 2.383 112 E HA 0.406 4.034 4.350 -1.204 0.000 0.275 112 E C -1.297 175.382 176.600 0.132 0.000 0.918 112 E CA -0.880 55.731 56.400 0.352 0.000 0.764 112 E CB 1.925 31.757 29.700 0.220 0.000 1.252 112 E HN 0.284 nan 8.360 nan 0.000 0.449 113 L N 2.011 123.203 121.223 -0.053 0.000 2.317 113 L HA 0.413 4.030 4.340 -1.204 0.000 0.281 113 L C 0.481 177.322 176.870 -0.047 0.000 1.024 113 L CA -0.799 53.931 54.840 -0.182 0.000 0.810 113 L CB 1.958 43.761 42.059 -0.426 0.000 1.240 113 L HN 0.782 nan 8.230 nan 0.000 0.427 114 T N -1.903 112.648 114.554 -0.005 0.000 2.874 114 T HA 0.089 3.717 4.350 -1.204 0.000 0.281 114 T C 0.852 175.561 174.700 0.015 0.000 0.994 114 T CA -0.591 61.520 62.100 0.019 0.000 1.015 114 T CB 1.145 70.035 68.868 0.037 0.000 1.028 114 T HN 0.564 nan 8.240 nan 0.000 0.523 115 N N 0.420 119.129 118.700 0.016 0.000 2.223 115 N HA -0.121 3.897 4.740 -1.204 0.000 0.185 115 N C 1.064 176.586 175.510 0.020 0.000 1.016 115 N CA 1.178 54.236 53.050 0.013 0.000 0.863 115 N CB -0.522 37.972 38.487 0.012 0.000 0.983 115 N HN 0.623 nan 8.380 nan 0.000 0.429 116 D N -0.835 119.583 120.400 0.030 0.000 2.363 116 D HA 0.134 4.051 4.640 -1.204 0.000 0.226 116 D C 0.871 177.207 176.300 0.061 0.000 1.020 116 D CA 0.876 54.899 54.000 0.038 0.000 0.892 116 D CB -0.356 40.467 40.800 0.038 0.000 0.900 116 D HN 0.415 nan 8.370 nan 0.000 0.531 117 G N 1.257 110.104 108.800 0.077 0.000 2.149 117 G HA2 -0.289 2.949 3.960 -1.204 0.000 0.235 117 G HA3 -0.289 2.949 3.960 -1.204 0.000 0.235 117 G C -0.100 174.962 174.900 0.270 0.000 1.018 117 G CA -0.190 44.999 45.100 0.149 0.000 0.728 117 G HN 0.322 nan 8.290 nan 0.000 0.508 118 E N -0.761 119.550 120.200 0.186 0.000 2.301 118 E HA 0.591 4.218 4.350 -1.204 0.000 0.275 118 E C 0.110 176.765 176.600 0.092 0.000 1.030 118 E CA -0.773 55.750 56.400 0.204 0.000 0.852 118 E CB 1.643 31.413 29.700 0.118 0.000 1.060 118 E HN 0.284 nan 8.360 nan 0.000 0.401 119 L N 4.369 125.585 121.223 -0.013 0.000 2.272 119 L HA 0.428 4.045 4.340 -1.204 0.000 0.289 119 L C -1.323 175.530 176.870 -0.029 0.000 1.032 119 L CA -0.051 54.626 54.840 -0.271 0.000 0.810 119 L CB 0.555 42.021 42.059 -0.989 0.000 1.205 119 L HN 0.503 nan 8.230 nan 0.000 0.422 120 I N 6.094 126.676 120.570 0.019 0.000 2.339 120 I HA 0.304 3.751 4.170 -1.204 0.000 0.290 120 I C -0.773 175.394 176.117 0.083 0.000 0.994 120 I CA -0.746 60.597 61.300 0.071 0.000 1.191 120 I CB 1.684 39.726 38.000 0.071 0.000 1.343 120 I HN 0.498 nan 8.210 nan 0.000 0.458 121 L N 7.522 128.803 121.223 0.096 0.000 2.295 121 L HA 0.617 4.235 4.340 -1.204 0.000 0.285 121 L C 0.149 177.083 176.870 0.106 0.000 1.035 121 L CA 0.299 55.188 54.840 0.083 0.000 0.806 121 L CB 1.652 43.740 42.059 0.048 0.000 1.214 121 L HN 0.712 nan 8.230 nan 0.000 0.426 122 T N 2.780 117.414 114.554 0.133 0.000 2.887 122 T HA 0.758 4.385 4.350 -1.204 0.000 0.288 122 T C -0.408 174.395 174.700 0.172 0.000 1.021 122 T CA -0.792 61.388 62.100 0.132 0.000 1.000 122 T CB 1.254 70.187 68.868 0.108 0.000 1.034 122 T HN 0.603 nan 8.240 nan 0.000 0.467 123 M N 2.104 121.797 119.600 0.155 0.000 2.327 123 M HA 0.450 4.208 4.480 -1.204 0.000 0.298 123 M C -1.022 175.346 176.300 0.114 0.000 1.065 123 M CA -0.562 54.840 55.300 0.169 0.000 0.916 123 M CB 2.912 35.621 32.600 0.183 0.000 1.630 123 M HN 0.726 nan 8.290 nan 0.000 0.442 124 T N 1.992 116.600 114.554 0.091 0.000 2.861 124 T HA 0.813 4.440 4.350 -1.204 0.000 0.287 124 T C -1.050 173.665 174.700 0.025 0.000 1.003 124 T CA -0.731 61.396 62.100 0.046 0.000 0.977 124 T CB 1.747 70.632 68.868 0.028 0.000 0.996 124 T HN 0.699 nan 8.240 nan 0.000 0.448 125 A N 3.225 126.048 122.820 0.006 0.000 2.411 125 A HA 0.666 4.264 4.320 -1.204 0.000 0.285 125 A C 0.238 177.812 177.584 -0.016 0.000 1.129 125 A CA -0.630 51.400 52.037 -0.011 0.000 0.736 125 A CB 0.451 19.436 19.000 -0.024 0.000 1.186 125 A HN 0.800 nan 8.150 nan 0.000 0.445 126 D N 1.348 121.737 120.400 -0.019 0.000 4.056 126 D HA -0.260 3.658 4.640 -1.204 0.000 0.169 126 D C 0.647 176.939 176.300 -0.014 0.000 0.744 126 D CA 2.500 56.489 54.000 -0.019 0.000 1.006 126 D CB -0.407 40.380 40.800 -0.021 0.000 0.448 126 D HN 0.782 nan 8.370 nan 0.000 0.412 127 D N 0.646 121.039 120.400 -0.012 0.000 2.369 127 D HA 0.110 4.028 4.640 -1.204 0.000 0.211 127 D C 0.514 176.813 176.300 -0.002 0.000 1.077 127 D CA 0.020 54.016 54.000 -0.007 0.000 0.842 127 D CB -0.039 40.757 40.800 -0.007 0.000 0.947 127 D HN 0.199 nan 8.370 nan 0.000 0.509 128 V N 1.229 121.141 119.914 -0.003 0.000 2.465 128 V HA 0.321 3.719 4.120 -1.204 0.000 0.279 128 V C 0.149 176.252 176.094 0.015 0.000 1.045 128 V CA -0.750 61.551 62.300 0.002 0.000 0.938 128 V CB 1.919 33.737 31.823 -0.009 0.000 0.986 128 V HN -0.068 nan 8.190 nan 0.000 0.467 129 V N 4.254 124.183 119.914 0.026 0.000 2.540 129 V HA 0.426 3.824 4.120 -1.204 0.000 0.302 129 V C -0.191 175.940 176.094 0.061 0.000 1.035 129 V CA -0.538 61.788 62.300 0.045 0.000 0.873 129 V CB 1.812 33.660 31.823 0.042 0.000 0.992 129 V HN 1.044 nan 8.190 nan 0.000 0.428 130 C N 4.118 123.472 119.300 0.090 0.000 2.382 130 C HA 0.824 4.562 4.460 -1.204 0.000 0.327 130 C C 0.316 175.377 174.990 0.119 0.000 1.250 130 C CA 0.062 59.154 59.018 0.124 0.000 1.707 130 C CB 0.878 28.738 27.740 0.200 0.000 2.272 130 C HN 0.952 nan 8.230 nan 0.000 0.506 131 T N 5.070 119.682 114.554 0.097 0.000 2.807 131 T HA 0.582 4.210 4.350 -1.204 0.000 0.279 131 T C -0.644 174.087 174.700 0.051 0.000 0.993 131 T CA -0.343 61.802 62.100 0.075 0.000 0.970 131 T CB 1.016 69.918 68.868 0.057 0.000 0.950 131 T HN 0.733 nan 8.240 nan 0.000 0.441 132 R N 1.544 122.071 120.500 0.046 0.000 2.599 132 R HA 0.757 4.375 4.340 -1.204 0.000 0.295 132 R C -1.289 175.007 176.300 -0.006 0.000 0.963 132 R CA -0.563 55.522 56.100 -0.026 0.000 0.883 132 R CB 1.829 32.118 30.300 -0.019 0.000 1.171 132 R HN 0.411 nan 8.270 nan 0.000 0.450 133 V N 3.726 123.562 119.914 -0.130 0.000 2.604 133 V HA 0.531 3.929 4.120 -1.204 0.000 0.305 133 V C -1.142 174.834 176.094 -0.196 0.000 1.043 133 V CA -0.822 61.448 62.300 -0.049 0.000 0.888 133 V CB 1.506 33.316 31.823 -0.023 0.000 0.995 133 V HN 0.616 nan 8.190 nan 0.000 0.429 134 Y N 2.471 122.790 120.300 0.032 0.000 2.536 134 Y HA 0.773 4.604 4.550 -1.198 0.000 0.347 134 Y C 0.076 176.176 175.900 0.334 0.000 1.000 134 Y CA -0.952 57.239 58.100 0.151 0.000 1.051 134 Y CB 2.319 40.859 38.460 0.133 0.000 1.259 134 Y HN 0.555 nan 8.280 nan 0.000 0.468 135 V N -0.739 119.483 119.914 0.514 0.000 3.074 135 V HA 0.683 4.081 4.120 -1.204 0.000 0.314 135 V C -0.478 175.760 176.094 0.239 0.000 1.117 135 V CA -1.622 60.937 62.300 0.430 0.000 1.014 135 V CB 1.919 33.852 31.823 0.182 0.000 1.057 135 V HN 0.737 nan 8.190 nan 0.000 0.438 136 R N 1.754 122.140 120.500 -0.190 0.000 2.490 136 R HA 0.449 4.067 4.340 -1.204 0.000 0.280 136 R C 0.037 176.216 176.300 -0.202 0.000 1.077 136 R CA -0.156 55.644 56.100 -0.499 0.000 1.065 136 R CB 0.812 30.711 30.300 -0.668 0.000 1.003 136 R HN 1.000 nan 8.270 nan 0.000 0.470 137 E N 0.000 120.094 120.200 -0.177 0.000 2.725 137 E HA 0.000 3.628 4.350 -1.204 0.000 0.291 137 E CA 0.000 56.343 56.400 -0.095 0.000 0.976 137 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440