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 1n5a_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRD 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.173 176.117 0.093 0.000 1.063 1 I CA 0.000 61.342 61.300 0.070 0.000 1.566 1 I CB 0.000 38.016 38.000 0.027 0.000 1.214 2 Q N 4.927 124.825 119.800 0.163 0.000 2.474 2 Q HA 0.384 4.727 4.340 0.006 0.000 0.256 2 Q C -0.810 175.312 176.000 0.204 0.000 1.048 2 Q CA -0.323 55.632 55.803 0.253 0.000 0.922 2 Q CB 1.346 30.245 28.738 0.267 0.000 1.288 2 Q HN 0.421 nan 8.270 nan 0.000 0.484 3 K N 1.420 121.977 120.400 0.262 0.000 2.323 3 K HA 0.248 4.572 4.320 0.006 0.000 0.259 3 K C -0.503 176.206 176.600 0.181 0.000 0.947 3 K CA -0.491 55.906 56.287 0.183 0.000 0.819 3 K CB 1.944 34.545 32.500 0.169 0.000 1.109 3 K HN 0.721 nan 8.250 nan 0.000 0.429 4 T N 2.387 117.013 114.554 0.119 0.000 2.884 4 T HA 0.258 4.612 4.350 0.006 0.000 0.298 4 T C -2.116 172.599 174.700 0.025 0.000 0.998 4 T CA -1.557 60.584 62.100 0.068 0.000 1.124 4 T CB 0.524 69.434 68.868 0.071 0.000 0.931 4 T HN 0.289 nan 8.240 nan 0.000 0.531 5 P HA 0.161 nan 4.420 nan 0.000 0.268 5 P C -0.841 176.461 177.300 0.003 0.000 1.205 5 P CA -0.310 62.775 63.100 -0.024 0.000 0.771 5 P CB 0.555 32.116 31.700 -0.231 0.000 0.858 6 Q N 2.080 121.899 119.800 0.033 0.000 2.290 6 Q HA 0.480 4.824 4.340 0.006 0.000 0.259 6 Q C -0.119 175.891 176.000 0.017 0.000 0.941 6 Q CA -0.595 55.221 55.803 0.021 0.000 0.912 6 Q CB 1.284 30.032 28.738 0.017 0.000 1.244 6 Q HN 0.393 nan 8.270 nan 0.000 0.441 7 I N 1.296 121.885 120.570 0.032 0.000 2.562 7 I HA 0.331 4.504 4.170 0.006 0.000 0.301 7 I C 0.051 176.241 176.117 0.121 0.000 1.003 7 I CA -0.405 60.931 61.300 0.059 0.000 1.127 7 I CB 1.656 39.675 38.000 0.032 0.000 1.304 7 I HN 0.281 nan 8.210 nan 0.000 0.446 8 Q N 3.684 123.612 119.800 0.212 0.000 2.305 8 Q HA 0.667 5.010 4.340 0.006 0.000 0.271 8 Q C -1.694 174.540 176.000 0.390 0.000 1.046 8 Q CA -0.762 55.227 55.803 0.309 0.000 0.798 8 Q CB 3.194 32.145 28.738 0.355 0.000 1.286 8 Q HN 0.433 nan 8.270 nan 0.000 0.435 9 V N 4.012 124.144 119.914 0.364 0.000 2.409 9 V HA 0.603 4.726 4.120 0.006 0.000 0.291 9 V C -1.178 175.180 176.094 0.441 0.000 1.020 9 V CA -0.675 61.780 62.300 0.259 0.000 0.848 9 V CB 0.542 32.486 31.823 0.201 0.000 0.990 9 V HN 0.723 nan 8.190 nan 0.000 0.430 10 Y N 1.706 122.078 120.300 0.119 0.000 2.641 10 Y HA 0.753 5.307 4.550 0.005 0.000 0.333 10 Y C -0.243 175.628 175.900 -0.049 0.000 1.174 10 Y CA -1.295 56.921 58.100 0.193 0.000 1.057 10 Y CB 0.967 39.519 38.460 0.153 0.000 1.322 10 Y HN 0.563 nan 8.280 nan 0.000 0.457 11 S N 1.560 117.309 115.700 0.083 0.000 2.610 11 S HA 0.387 4.860 4.470 0.006 0.000 0.273 11 S C 0.897 175.511 174.600 0.024 0.000 1.274 11 S CA -0.351 57.798 58.200 -0.086 0.000 1.023 11 S CB 1.924 65.193 63.200 0.116 0.000 0.962 11 S HN 1.064 nan 8.310 nan 0.000 0.523 12 R N 0.847 121.271 120.500 -0.127 0.000 2.073 12 R HA -0.021 4.322 4.340 0.006 0.000 0.229 12 R C 0.137 176.210 176.300 -0.378 0.000 1.120 12 R CA 0.998 56.935 56.100 -0.270 0.000 0.967 12 R CB -0.173 29.855 30.300 -0.454 0.000 0.862 12 R HN 0.810 nan 8.270 nan 0.000 0.436 13 H N 0.147 119.267 119.070 0.084 0.000 2.651 13 H HA 0.338 4.897 4.556 0.006 0.000 0.353 13 H C -2.367 173.038 175.328 0.128 0.000 1.178 13 H CA -2.768 53.330 56.048 0.084 0.000 1.224 13 H CB 1.328 31.122 29.762 0.053 0.000 1.702 13 H HN 0.119 nan 8.280 nan 0.000 0.550 14 P HA 0.039 nan 4.420 nan 0.000 0.267 14 P C -2.446 174.985 177.300 0.217 0.000 1.209 14 P CA -0.963 62.260 63.100 0.205 0.000 0.763 14 P CB -0.001 31.785 31.700 0.143 0.000 0.816 15 P HA 0.177 nan 4.420 nan 0.000 0.271 15 P C -0.471 176.936 177.300 0.180 0.000 1.218 15 P CA 0.327 63.609 63.100 0.302 0.000 0.780 15 P CB 1.162 33.209 31.700 0.579 0.000 0.901 16 E N 1.699 121.970 120.200 0.119 0.000 2.343 16 E HA 0.155 4.508 4.350 0.006 0.000 0.286 16 E C -0.898 175.724 176.600 0.036 0.000 0.915 16 E CA -0.691 55.751 56.400 0.070 0.000 0.784 16 E CB 1.067 30.793 29.700 0.042 0.000 1.251 16 E HN 0.298 nan 8.360 nan 0.000 0.407 17 N N 1.931 120.657 118.700 0.044 0.000 2.454 17 N HA 0.139 4.882 4.740 0.006 0.000 0.260 17 N C 0.864 176.371 175.510 -0.005 0.000 1.218 17 N CA 1.751 54.818 53.050 0.028 0.000 0.904 17 N CB 1.217 39.731 38.487 0.045 0.000 1.065 17 N HN 0.898 nan 8.380 nan 0.000 0.462 18 G N 1.690 110.470 108.800 -0.033 0.000 2.258 18 G HA2 -0.281 3.683 3.960 0.006 0.000 0.233 18 G HA3 -0.281 3.683 3.960 0.006 0.000 0.233 18 G C 0.283 175.146 174.900 -0.062 0.000 1.006 18 G CA -0.081 44.996 45.100 -0.039 0.000 0.620 18 G HN 0.548 nan 8.290 nan 0.000 0.511 19 K N 1.886 122.244 120.400 -0.071 0.000 2.258 19 K HA 0.471 4.795 4.320 0.006 0.000 0.284 19 K C -2.307 174.216 176.600 -0.130 0.000 1.051 19 K CA -1.933 54.308 56.287 -0.077 0.000 0.923 19 K CB 1.029 33.500 32.500 -0.049 0.000 1.046 19 K HN 0.037 nan 8.250 nan 0.000 0.474 20 P HA -0.039 nan 4.420 nan 0.000 0.265 20 P C -0.810 176.441 177.300 -0.081 0.000 1.187 20 P CA 0.235 63.266 63.100 -0.115 0.000 0.766 20 P CB 0.539 32.204 31.700 -0.057 0.000 0.820 21 N N 1.771 120.427 118.700 -0.074 0.000 3.277 21 N HA 0.452 5.196 4.740 0.006 0.000 0.278 21 N C -1.763 173.880 175.510 0.222 0.000 1.544 21 N CA -0.495 52.611 53.050 0.095 0.000 0.869 21 N CB 1.108 39.631 38.487 0.059 0.000 1.584 21 N HN 0.106 nan 8.380 nan 0.000 0.564 22 I N 1.368 122.074 120.570 0.227 0.000 2.608 22 I HA 0.408 4.581 4.170 0.006 0.000 0.295 22 I C -0.801 175.217 176.117 -0.164 0.000 1.049 22 I CA -0.939 60.417 61.300 0.094 0.000 1.063 22 I CB 2.296 40.299 38.000 0.004 0.000 1.248 22 I HN 0.353 nan 8.210 nan 0.000 0.424 23 L N 6.432 127.364 121.223 -0.485 0.000 2.307 23 L HA 0.527 4.871 4.340 0.006 0.000 0.284 23 L C -0.747 175.788 176.870 -0.558 0.000 1.023 23 L CA -0.081 54.223 54.840 -0.893 0.000 0.810 23 L CB 1.017 42.152 42.059 -1.539 0.000 1.231 23 L HN 0.467 nan 8.230 nan 0.000 0.423 24 N N 3.072 121.377 118.700 -0.657 0.000 2.417 24 N HA 0.420 5.164 4.740 0.006 0.000 0.300 24 N C -1.374 173.849 175.510 -0.478 0.000 1.102 24 N CA -0.341 52.368 53.050 -0.568 0.000 0.886 24 N CB 1.926 39.864 38.487 -0.914 0.000 1.203 24 N HN 0.629 nan 8.380 nan 0.000 0.496 25 c N 3.686 122.166 118.600 -0.199 0.000 2.437 25 c HA 0.367 4.940 4.570 0.006 0.000 0.307 25 c C -0.948 173.229 174.090 0.144 0.000 1.093 25 c CA -0.763 55.542 56.329 -0.040 0.000 1.463 25 c CB -1.581 40.901 42.510 -0.046 0.000 1.926 25 c HN 0.605 nan 8.230 nan 0.000 0.420 26 Y N 5.477 125.843 120.300 0.110 0.000 2.383 26 Y HA 0.578 5.131 4.550 0.005 0.000 0.344 26 Y C -0.318 175.686 175.900 0.173 0.000 0.986 26 Y CA -0.332 57.883 58.100 0.191 0.000 1.175 26 Y CB 1.046 39.690 38.460 0.306 0.000 1.152 26 Y HN 0.513 nan 8.280 nan 0.000 0.511 27 V N 7.105 127.063 119.914 0.073 0.000 2.357 27 V HA 0.459 4.583 4.120 0.006 0.000 0.284 27 V C 0.094 176.226 176.094 0.063 0.000 1.018 27 V CA -0.372 61.941 62.300 0.021 0.000 0.841 27 V CB 1.165 32.991 31.823 0.004 0.000 0.991 27 V HN 0.884 nan 8.190 nan 0.000 0.437 28 T N 1.261 115.796 114.554 -0.031 0.000 2.807 28 T HA 0.577 4.931 4.350 0.006 0.000 0.277 28 T C 0.049 174.832 174.700 0.139 0.000 1.006 28 T CA -0.577 61.519 62.100 -0.006 0.000 1.006 28 T CB 1.478 70.158 68.868 -0.314 0.000 1.274 28 T HN 0.302 nan 8.240 nan 0.000 0.569 29 Q N -0.293 119.532 119.800 0.041 0.000 2.457 29 Q HA -0.124 4.219 4.340 0.006 0.000 0.283 29 Q C -0.595 175.473 176.000 0.114 0.000 1.234 29 Q CA 0.967 56.798 55.803 0.048 0.000 0.877 29 Q CB -2.358 26.406 28.738 0.044 0.000 1.250 29 Q HN 0.666 nan 8.270 nan 0.000 0.481 30 F N -2.531 117.469 119.950 0.083 0.000 2.575 30 F HA 0.856 5.387 4.527 0.006 0.000 0.330 30 F C -0.093 175.885 175.800 0.297 0.000 1.056 30 F CA -1.332 56.689 58.000 0.035 0.000 0.964 30 F CB 1.569 40.392 39.000 -0.294 0.000 1.258 30 F HN 0.061 nan 8.300 nan 0.000 0.484 31 H N -0.096 119.225 119.070 0.418 0.000 3.123 31 H HA 0.451 5.010 4.556 0.005 0.000 0.346 31 H C -3.159 172.487 175.328 0.530 0.000 1.138 31 H CA -1.622 54.700 56.048 0.457 0.000 1.273 31 H CB 2.632 32.559 29.762 0.276 0.000 1.926 31 H HN 0.437 nan 8.280 nan 0.000 0.524 32 P HA 0.138 nan 4.420 nan 0.000 0.275 32 P C -2.210 175.086 177.300 -0.007 0.000 1.266 32 P CA -1.468 61.413 63.100 -0.364 0.000 0.793 32 P CB 0.479 32.059 31.700 -0.200 0.000 1.074 33 P HA -0.139 nan 4.420 nan 0.000 0.230 33 P C 0.394 177.711 177.300 0.028 0.000 1.158 33 P CA 1.185 64.006 63.100 -0.465 0.000 0.769 33 P CB -0.282 30.587 31.700 -1.385 0.000 0.807 34 H N 0.934 119.966 119.070 -0.063 0.000 2.848 34 H HA 0.340 4.900 4.556 0.005 0.000 0.317 34 H C -0.574 174.759 175.328 0.009 0.000 1.046 34 H CA 0.241 56.257 56.048 -0.052 0.000 1.470 34 H CB 0.161 29.855 29.762 -0.114 0.000 1.483 34 H HN 0.034 nan 8.280 nan 0.000 0.548 35 I N 4.520 124.790 120.570 -0.499 0.000 2.787 35 I HA 0.154 4.327 4.170 0.006 0.000 0.294 35 I C -1.263 174.609 176.117 -0.410 0.000 1.365 35 I CA -0.578 60.495 61.300 -0.377 0.000 1.029 35 I CB 2.303 40.027 38.000 -0.460 0.000 1.313 35 I HN 0.621 nan 8.210 nan 0.000 0.431 36 E N 7.217 127.241 120.200 -0.292 0.000 2.151 36 E HA 0.559 4.912 4.350 0.006 0.000 0.275 36 E C -1.232 175.273 176.600 -0.159 0.000 0.936 36 E CA -0.562 55.716 56.400 -0.203 0.000 0.777 36 E CB 2.316 31.932 29.700 -0.139 0.000 1.108 36 E HN 0.376 nan 8.360 nan 0.000 0.401 37 I N 2.651 123.141 120.570 -0.134 0.000 2.436 37 I HA 0.263 4.437 4.170 0.006 0.000 0.289 37 I C -0.315 175.751 176.117 -0.085 0.000 1.010 37 I CA -0.536 60.697 61.300 -0.112 0.000 1.098 37 I CB 1.762 39.700 38.000 -0.104 0.000 1.266 37 I HN 0.344 nan 8.210 nan 0.000 0.434 38 Q N 5.892 125.645 119.800 -0.078 0.000 2.394 38 Q HA 0.660 5.004 4.340 0.006 0.000 0.273 38 Q C -1.319 174.642 176.000 -0.064 0.000 1.089 38 Q CA -0.829 54.935 55.803 -0.065 0.000 0.812 38 Q CB 3.157 31.862 28.738 -0.056 0.000 1.353 38 Q HN 0.554 nan 8.270 nan 0.000 0.438 39 M N 3.086 122.653 119.600 -0.056 0.000 2.456 39 M HA 0.550 5.033 4.480 0.006 0.000 0.324 39 M C -1.180 175.111 176.300 -0.014 0.000 1.124 39 M CA -0.669 54.602 55.300 -0.049 0.000 0.959 39 M CB 1.561 34.117 32.600 -0.073 0.000 1.692 39 M HN 0.408 nan 8.290 nan 0.000 0.444 40 L N 1.992 123.223 121.223 0.013 0.000 2.381 40 L HA 0.613 4.957 4.340 0.006 0.000 0.268 40 L C -0.607 176.295 176.870 0.053 0.000 0.997 40 L CA -0.803 54.051 54.840 0.023 0.000 0.818 40 L CB 2.455 44.510 42.059 -0.005 0.000 1.310 40 L HN 0.622 nan 8.230 nan 0.000 0.416 41 K N 2.705 123.103 120.400 -0.002 0.000 2.413 41 K HA 0.309 4.632 4.320 0.006 0.000 0.257 41 K C -0.418 176.107 176.600 -0.125 0.000 0.946 41 K CA -0.509 55.681 56.287 -0.161 0.000 0.823 41 K CB 0.829 33.284 32.500 -0.074 0.000 1.109 41 K HN 0.635 nan 8.250 nan 0.000 0.427 42 N N 3.291 121.893 118.700 -0.164 0.000 2.707 42 N HA -0.244 4.500 4.740 0.006 0.000 0.253 42 N C 0.614 176.118 175.510 -0.010 0.000 0.998 42 N CA 1.542 54.551 53.050 -0.067 0.000 0.751 42 N CB -1.183 37.263 38.487 -0.069 0.000 0.920 42 N HN 1.118 nan 8.380 nan 0.000 0.539 43 G N -1.218 107.593 108.800 0.018 0.000 2.304 43 G HA2 -0.391 3.572 3.960 0.006 0.000 0.252 43 G HA3 -0.391 3.572 3.960 0.006 0.000 0.252 43 G C 0.119 175.025 174.900 0.011 0.000 1.014 43 G CA 0.986 46.105 45.100 0.030 0.000 0.619 43 G HN 0.688 nan 8.290 nan 0.000 0.525 44 K N 1.078 121.478 120.400 0.000 0.000 2.098 44 K HA 0.534 4.857 4.320 0.006 0.000 0.261 44 K C 0.400 177.001 176.600 0.002 0.000 0.987 44 K CA -0.788 55.500 56.287 0.001 0.000 0.916 44 K CB 0.540 33.041 32.500 0.001 0.000 1.039 44 K HN 0.043 nan 8.250 nan 0.000 0.455 45 K N 3.589 123.988 120.400 -0.001 0.000 2.447 45 K HA 0.066 4.390 4.320 0.006 0.000 0.281 45 K C -0.259 176.344 176.600 0.004 0.000 1.031 45 K CA 0.075 56.360 56.287 -0.004 0.000 1.019 45 K CB 0.254 32.748 32.500 -0.010 0.000 0.918 45 K HN 0.523 nan 8.250 nan 0.000 0.476 46 I N 7.609 128.184 120.570 0.008 0.000 2.452 46 I HA -0.007 4.167 4.170 0.006 0.000 0.287 46 I C -0.814 175.301 176.117 -0.004 0.000 1.079 46 I CA -1.475 59.836 61.300 0.018 0.000 1.387 46 I CB 0.831 38.850 38.000 0.032 0.000 1.404 46 I HN 0.583 nan 8.210 nan 0.000 0.522 47 P HA -0.167 nan 4.420 nan 0.000 0.210 47 P C 0.114 177.400 177.300 -0.024 0.000 1.189 47 P CA 1.327 64.421 63.100 -0.010 0.000 0.920 47 P CB 0.167 31.865 31.700 -0.003 0.000 0.782 48 K N 0.573 120.957 120.400 -0.027 0.000 2.250 48 K HA 0.385 4.709 4.320 0.006 0.000 0.285 48 K C -0.854 175.699 176.600 -0.079 0.000 1.097 48 K CA -0.306 55.954 56.287 -0.045 0.000 0.913 48 K CB 0.747 33.226 32.500 -0.035 0.000 1.179 48 K HN -0.080 nan 8.250 nan 0.000 0.462 49 V N 4.188 124.045 119.914 -0.095 0.000 2.444 49 V HA 0.136 4.259 4.120 0.006 0.000 0.294 49 V C 0.041 176.026 176.094 -0.182 0.000 1.022 49 V CA -0.973 61.240 62.300 -0.144 0.000 0.850 49 V CB 1.570 33.326 31.823 -0.112 0.000 0.992 49 V HN 0.623 nan 8.190 nan 0.000 0.426 50 E N 3.711 123.715 120.200 -0.328 0.000 2.390 50 E HA 0.453 4.806 4.350 0.006 0.000 0.261 50 E C -0.663 175.814 176.600 -0.206 0.000 1.076 50 E CA -0.375 55.820 56.400 -0.342 0.000 0.905 50 E CB 1.575 30.806 29.700 -0.781 0.000 0.984 50 E HN 0.475 nan 8.360 nan 0.000 0.427 51 M N 1.255 120.808 119.600 -0.077 0.000 2.224 51 M HA 0.109 4.592 4.480 0.006 0.000 0.281 51 M C -0.781 175.548 176.300 0.048 0.000 1.025 51 M CA -0.257 55.042 55.300 -0.001 0.000 0.954 51 M CB 1.745 34.335 32.600 -0.016 0.000 1.639 51 M HN 0.460 nan 8.290 nan 0.000 0.461 52 S N 1.826 117.587 115.700 0.101 0.000 2.600 52 S HA 0.407 4.881 4.470 0.006 0.000 0.265 52 S C -0.288 174.353 174.600 0.068 0.000 1.325 52 S CA -0.777 57.484 58.200 0.102 0.000 1.002 52 S CB 0.430 63.716 63.200 0.142 0.000 0.921 52 S HN 0.659 nan 8.310 nan 0.000 0.554 53 D N 1.289 121.719 120.400 0.050 0.000 2.362 53 D HA 0.170 4.814 4.640 0.006 0.000 0.242 53 D C 0.559 176.867 176.300 0.014 0.000 1.132 53 D CA -0.111 53.907 54.000 0.030 0.000 0.907 53 D CB 0.439 41.253 40.800 0.024 0.000 1.195 53 D HN 0.793 nan 8.370 nan 0.000 0.429 54 M N 0.016 119.626 119.600 0.017 0.000 2.261 54 M HA 0.137 4.620 4.480 0.006 0.000 0.350 54 M C -0.703 175.597 176.300 -0.000 0.000 1.343 54 M CA 0.857 56.169 55.300 0.020 0.000 1.003 54 M CB 0.267 32.875 32.600 0.013 0.000 1.848 54 M HN -0.020 nan 8.290 nan 0.000 0.456 55 S N 3.682 119.312 115.700 -0.116 0.000 2.588 55 S HA 0.879 5.352 4.470 0.006 0.000 0.275 55 S C -1.148 173.288 174.600 -0.274 0.000 1.130 55 S CA -0.847 57.182 58.200 -0.285 0.000 0.855 55 S CB 1.578 64.415 63.200 -0.606 0.000 1.116 55 S HN 0.756 nan 8.310 nan 0.000 0.472 56 F N -0.747 119.071 119.950 -0.220 0.000 2.603 56 F HA 0.883 5.413 4.527 0.005 0.000 0.317 56 F C -0.280 175.537 175.800 0.030 0.000 1.066 56 F CA -0.834 57.037 58.000 -0.215 0.000 0.941 56 F CB 0.788 39.439 39.000 -0.583 0.000 1.291 56 F HN 0.402 nan 8.300 nan 0.000 0.472 57 S N 1.061 116.950 115.700 0.315 0.000 2.672 57 S HA 0.216 4.689 4.470 0.006 0.000 0.276 57 S C 1.016 175.630 174.600 0.023 0.000 1.207 57 S CA -0.668 57.619 58.200 0.145 0.000 1.002 57 S CB 1.403 64.647 63.200 0.074 0.000 0.998 57 S HN 0.885 nan 8.310 nan 0.000 0.542 58 K N 1.016 121.347 120.400 -0.115 0.000 2.442 58 K HA -0.164 4.160 4.320 0.006 0.000 0.199 58 K C 0.360 176.708 176.600 -0.420 0.000 1.044 58 K CA 1.755 57.883 56.287 -0.264 0.000 0.941 58 K CB -0.268 32.109 32.500 -0.205 0.000 0.759 58 K HN 0.659 nan 8.250 nan 0.000 0.472 59 D N -1.210 119.033 120.400 -0.263 0.000 2.342 59 D HA -0.088 4.555 4.640 0.006 0.000 0.221 59 D C -0.322 175.882 176.300 -0.159 0.000 1.101 59 D CA -0.268 53.566 54.000 -0.276 0.000 0.837 59 D CB -0.633 40.104 40.800 -0.105 0.000 0.938 59 D HN 0.499 nan 8.370 nan 0.000 0.508 60 W N 0.265 121.545 121.300 -0.034 0.000 2.046 60 W HA -0.257 4.405 4.660 0.003 0.000 0.263 60 W C 0.026 176.328 176.519 -0.362 0.000 1.048 60 W CA 0.271 57.463 57.345 -0.256 0.000 0.474 60 W CB -2.435 26.867 29.460 -0.264 0.000 2.069 60 W HN 0.158 nan 8.180 nan 0.000 1.264 61 S N 0.112 115.792 115.700 -0.033 0.000 2.578 61 S HA 0.786 5.259 4.470 0.006 0.000 0.283 61 S C -0.405 174.058 174.600 -0.227 0.000 1.195 61 S CA -0.885 57.254 58.200 -0.102 0.000 1.050 61 S CB 1.420 64.618 63.200 -0.003 0.000 1.012 61 S HN 0.053 nan 8.310 nan 0.000 0.511 62 F N 1.103 120.881 119.950 -0.286 0.000 2.380 62 F HA 0.628 5.158 4.527 0.005 0.000 0.321 62 F C 0.119 175.578 175.800 -0.568 0.000 1.103 62 F CA -0.628 57.096 58.000 -0.460 0.000 1.067 62 F CB 0.875 39.467 39.000 -0.681 0.000 1.265 62 F HN 0.778 nan 8.300 nan 0.000 0.517 63 Y N -0.525 119.719 120.300 -0.093 0.000 2.571 63 Y HA 0.805 5.359 4.550 0.006 0.000 0.341 63 Y C -1.827 174.218 175.900 0.242 0.000 1.076 63 Y CA -1.677 56.456 58.100 0.055 0.000 1.029 63 Y CB 1.193 39.634 38.460 -0.032 0.000 1.308 63 Y HN 0.368 nan 8.280 nan 0.000 0.461 64 I N 3.228 124.061 120.570 0.438 0.000 2.802 64 I HA 0.378 4.551 4.170 0.006 0.000 0.298 64 I C -1.689 174.661 176.117 0.388 0.000 1.176 64 I CA -0.796 60.702 61.300 0.330 0.000 1.025 64 I CB 2.444 40.606 38.000 0.270 0.000 1.243 64 I HN 0.753 nan 8.210 nan 0.000 0.424 65 L N 5.502 126.935 121.223 0.350 0.000 2.325 65 L HA 0.831 5.174 4.340 0.006 0.000 0.281 65 L C -0.479 176.517 176.870 0.211 0.000 1.004 65 L CA -0.045 55.005 54.840 0.350 0.000 0.823 65 L CB 1.364 43.616 42.059 0.321 0.000 1.236 65 L HN 0.660 nan 8.230 nan 0.000 0.415 66 A N 4.786 127.691 122.820 0.142 0.000 2.324 66 A HA 0.806 5.130 4.320 0.006 0.000 0.330 66 A C -0.997 176.615 177.584 0.045 0.000 1.165 66 A CA -0.384 51.687 52.037 0.055 0.000 0.813 66 A CB 0.527 19.521 19.000 -0.011 0.000 1.197 66 A HN 0.972 nan 8.150 nan 0.000 0.484 67 H N -0.271 118.743 119.070 -0.094 0.000 3.016 67 H HA 0.839 5.398 4.556 0.005 0.000 0.362 67 H C -1.530 173.721 175.328 -0.130 0.000 1.233 67 H CA -0.078 55.880 56.048 -0.151 0.000 1.124 67 H CB 1.687 31.362 29.762 -0.146 0.000 1.850 67 H HN 0.777 nan 8.280 nan 0.000 0.549 68 T N 0.399 114.891 114.554 -0.104 0.000 2.840 68 T HA 0.196 4.550 4.350 0.006 0.000 0.317 68 T C -1.309 173.386 174.700 -0.009 0.000 1.401 68 T CA -0.795 61.240 62.100 -0.109 0.000 1.028 68 T CB 1.632 70.423 68.868 -0.128 0.000 1.317 68 T HN 0.650 nan 8.240 nan 0.000 0.495 69 E N 2.345 122.567 120.200 0.037 0.000 2.392 69 E HA 0.451 4.805 4.350 0.006 0.000 0.264 69 E C -0.550 176.144 176.600 0.157 0.000 1.024 69 E CA 0.046 56.502 56.400 0.092 0.000 0.903 69 E CB 0.540 30.276 29.700 0.059 0.000 0.963 69 E HN 0.531 nan 8.360 nan 0.000 0.432 70 F N -1.502 118.360 119.950 -0.147 0.000 2.703 70 F HA 0.384 4.915 4.527 0.006 0.000 0.308 70 F C -1.458 174.241 175.800 -0.168 0.000 1.126 70 F CA -1.128 56.752 58.000 -0.200 0.000 0.959 70 F CB 1.319 40.047 39.000 -0.455 0.000 1.297 70 F HN 0.058 nan 8.300 nan 0.000 0.441 71 T N 4.740 118.970 114.554 -0.540 0.000 2.977 71 T HA 0.420 4.773 4.350 0.006 0.000 0.346 71 T C -2.882 171.490 174.700 -0.547 0.000 1.140 71 T CA -1.134 60.622 62.100 -0.574 0.000 1.040 71 T CB 1.099 69.843 68.868 -0.208 0.000 1.046 71 T HN 0.471 nan 8.240 nan 0.000 0.494 72 P HA 0.166 nan 4.420 nan 0.000 0.268 72 P C -0.026 177.292 177.300 0.029 0.000 1.204 72 P CA -0.056 62.920 63.100 -0.206 0.000 0.768 72 P CB 0.605 32.278 31.700 -0.045 0.000 0.842 73 T N -1.332 113.329 114.554 0.179 0.000 2.927 73 T HA 0.293 4.646 4.350 0.006 0.000 0.286 73 T C 1.055 175.854 174.700 0.164 0.000 1.040 73 T CA -0.527 61.651 62.100 0.130 0.000 1.010 73 T CB 1.441 70.376 68.868 0.113 0.000 1.177 73 T HN 0.157 nan 8.240 nan 0.000 0.546 74 E N -0.160 120.104 120.200 0.106 0.000 2.204 74 E HA -0.004 4.350 4.350 0.006 0.000 0.195 74 E C 1.863 178.518 176.600 0.092 0.000 0.990 74 E CA 1.355 57.808 56.400 0.089 0.000 0.821 74 E CB -0.337 29.395 29.700 0.055 0.000 0.750 74 E HN 0.743 nan 8.360 nan 0.000 0.477 75 T N -0.159 114.451 114.554 0.093 0.000 3.000 75 T HA 0.055 4.408 4.350 0.006 0.000 0.248 75 T C -0.330 174.413 174.700 0.072 0.000 1.034 75 T CA -0.225 61.915 62.100 0.068 0.000 1.060 75 T CB 0.151 69.044 68.868 0.043 0.000 0.983 75 T HN 0.011 nan 8.240 nan 0.000 0.482 76 D N 3.015 123.478 120.400 0.105 0.000 2.389 76 D HA 0.229 4.873 4.640 0.006 0.000 0.247 76 D C 0.373 176.710 176.300 0.061 0.000 1.128 76 D CA 0.405 54.424 54.000 0.032 0.000 0.884 76 D CB 1.349 42.174 40.800 0.041 0.000 1.194 76 D HN 0.339 nan 8.370 nan 0.000 0.441 77 T N -0.519 114.002 114.554 -0.056 0.000 2.888 77 T HA 0.601 4.954 4.350 0.006 0.000 0.284 77 T C -0.604 174.044 174.700 -0.087 0.000 1.017 77 T CA -0.726 61.433 62.100 0.098 0.000 1.022 77 T CB 0.837 69.774 68.868 0.114 0.000 1.013 77 T HN 0.170 nan 8.240 nan 0.000 0.465 78 Y N 0.392 120.913 120.300 0.369 0.000 2.509 78 Y HA 0.788 5.342 4.550 0.006 0.000 0.341 78 Y C 0.435 176.472 175.900 0.228 0.000 1.038 78 Y CA -0.784 57.455 58.100 0.231 0.000 1.089 78 Y CB 2.280 40.790 38.460 0.083 0.000 1.241 78 Y HN 1.202 nan 8.280 nan 0.000 0.468 79 A N 0.285 123.223 122.820 0.197 0.000 2.588 79 A HA 0.732 5.055 4.320 0.006 0.000 0.290 79 A C -1.897 175.653 177.584 -0.056 0.000 1.136 79 A CA -0.736 51.301 52.037 -0.000 0.000 0.681 79 A CB 1.224 20.040 19.000 -0.306 0.000 1.282 79 A HN 0.839 nan 8.150 nan 0.000 0.421 80 c N 0.462 118.992 118.600 -0.116 0.000 2.482 80 c HA 0.850 5.424 4.570 0.006 0.000 0.317 80 c C -0.430 173.590 174.090 -0.116 0.000 1.197 80 c CA -0.465 55.808 56.329 -0.093 0.000 1.432 80 c CB 0.773 43.246 42.510 -0.062 0.000 2.062 80 c HN 0.925 nan 8.230 nan 0.000 0.471 81 R N 5.067 125.508 120.500 -0.099 0.000 2.409 81 R HA 0.748 5.092 4.340 0.006 0.000 0.313 81 R C -1.720 174.529 176.300 -0.085 0.000 0.953 81 R CA -0.299 55.744 56.100 -0.096 0.000 0.849 81 R CB 1.446 31.695 30.300 -0.086 0.000 1.171 81 R HN 0.655 nan 8.270 nan 0.000 0.458 82 V N 4.333 124.195 119.914 -0.086 0.000 2.581 82 V HA 0.452 4.575 4.120 0.006 0.000 0.303 82 V C -0.360 175.689 176.094 -0.075 0.000 1.041 82 V CA -0.725 61.513 62.300 -0.103 0.000 0.907 82 V CB 1.861 33.606 31.823 -0.131 0.000 0.994 82 V HN 0.691 nan 8.190 nan 0.000 0.442 83 K N 3.688 124.042 120.400 -0.076 0.000 2.471 83 K HA 0.544 4.867 4.320 0.006 0.000 0.252 83 K C -1.492 175.110 176.600 0.004 0.000 0.938 83 K CA -0.583 55.685 56.287 -0.032 0.000 0.796 83 K CB 1.413 33.890 32.500 -0.037 0.000 1.161 83 K HN 0.968 nan 8.250 nan 0.000 0.425 84 H N 2.923 121.947 119.070 -0.077 0.000 3.046 84 H HA 0.103 4.662 4.556 0.005 0.000 0.363 84 H C -0.427 174.908 175.328 0.012 0.000 1.203 84 H CA -0.385 55.627 56.048 -0.060 0.000 1.169 84 H CB 2.185 31.878 29.762 -0.115 0.000 1.851 84 H HN 0.786 nan 8.280 nan 0.000 0.546 85 D N 1.444 121.577 120.400 -0.444 0.000 2.265 85 D HA -0.144 4.499 4.640 0.006 0.000 0.208 85 D C 1.711 178.000 176.300 -0.017 0.000 0.977 85 D CA 1.747 55.629 54.000 -0.196 0.000 0.871 85 D CB 0.252 40.918 40.800 -0.224 0.000 0.925 85 D HN 0.547 nan 8.370 nan 0.000 0.485 86 S N -0.483 115.323 115.700 0.176 0.000 2.515 86 S HA -0.038 4.435 4.470 0.006 0.000 0.231 86 S C 0.962 175.655 174.600 0.155 0.000 0.987 86 S CA 0.148 58.493 58.200 0.242 0.000 0.936 86 S CB -0.045 63.387 63.200 0.387 0.000 0.766 86 S HN 0.095 nan 8.310 nan 0.000 0.528 87 M N 0.731 120.410 119.600 0.132 0.000 2.243 87 M HA 0.618 5.101 4.480 0.006 0.000 0.324 87 M C 1.050 177.379 176.300 0.049 0.000 1.031 87 M CA -0.360 54.988 55.300 0.079 0.000 0.949 87 M CB 2.022 34.664 32.600 0.070 0.000 1.615 87 M HN 0.066 nan 8.290 nan 0.000 0.430 88 A N 2.393 125.235 122.820 0.037 0.000 1.908 88 A HA -0.044 4.279 4.320 0.006 0.000 0.218 88 A C 0.693 178.290 177.584 0.020 0.000 1.181 88 A CA 1.453 53.505 52.037 0.025 0.000 0.627 88 A CB -0.075 18.938 19.000 0.022 0.000 0.818 88 A HN 0.821 nan 8.150 nan 0.000 0.445 89 E N -1.061 119.152 120.200 0.022 0.000 2.336 89 E HA 0.435 4.789 4.350 0.006 0.000 0.267 89 E C -2.890 173.718 176.600 0.012 0.000 0.906 89 E CA -2.443 53.966 56.400 0.015 0.000 0.781 89 E CB 0.971 30.680 29.700 0.014 0.000 1.261 89 E HN 0.009 nan 8.360 nan 0.000 0.436 90 P HA 0.078 nan 4.420 nan 0.000 0.271 90 P C -0.822 176.469 177.300 -0.014 0.000 1.216 90 P CA 0.053 63.148 63.100 -0.009 0.000 0.771 90 P CB 0.545 32.235 31.700 -0.018 0.000 0.864 91 K N 1.667 122.053 120.400 -0.024 0.000 2.159 91 K HA 0.459 4.782 4.320 0.006 0.000 0.266 91 K C -0.778 175.786 176.600 -0.060 0.000 0.975 91 K CA -0.339 55.931 56.287 -0.027 0.000 0.865 91 K CB 0.677 33.166 32.500 -0.018 0.000 1.087 91 K HN 0.333 nan 8.250 nan 0.000 0.446 92 T N 2.850 117.356 114.554 -0.080 0.000 2.807 92 T HA 0.325 4.678 4.350 0.006 0.000 0.279 92 T C -1.342 173.236 174.700 -0.204 0.000 0.993 92 T CA -0.711 61.281 62.100 -0.180 0.000 0.970 92 T CB 1.312 70.037 68.868 -0.239 0.000 0.950 92 T HN 0.441 nan 8.240 nan 0.000 0.441 93 V N 4.013 123.798 119.914 -0.214 0.000 2.588 93 V HA 0.673 4.796 4.120 0.006 0.000 0.304 93 V C -1.636 174.358 176.094 -0.167 0.000 1.042 93 V CA -0.862 61.366 62.300 -0.121 0.000 0.877 93 V CB 1.016 32.848 31.823 0.014 0.000 0.996 93 V HN 0.804 nan 8.190 nan 0.000 0.425 94 Y N 4.284 124.646 120.300 0.104 0.000 2.309 94 Y HA 0.393 4.946 4.550 0.006 0.000 0.327 94 Y C 0.123 176.150 175.900 0.211 0.000 1.172 94 Y CA 0.137 58.325 58.100 0.146 0.000 1.280 94 Y CB 0.883 39.408 38.460 0.107 0.000 1.234 94 Y HN 0.889 nan 8.280 nan 0.000 0.512 95 W N 5.060 126.490 121.300 0.216 0.000 2.251 95 W HA 0.149 4.813 4.660 0.006 0.000 0.327 95 W C -0.625 176.004 176.519 0.182 0.000 1.361 95 W CA -0.601 56.842 57.345 0.164 0.000 1.234 95 W CB 0.360 29.909 29.460 0.148 0.000 1.212 95 W HN 0.428 nan 8.180 nan 0.000 0.557 96 D N 6.225 126.419 120.400 -0.343 0.000 2.462 96 D HA 0.125 4.768 4.640 0.006 0.000 0.245 96 D C 1.449 177.247 176.300 -0.836 0.000 1.122 96 D CA -0.525 53.195 54.000 -0.466 0.000 0.864 96 D CB 0.961 41.675 40.800 -0.143 0.000 1.098 96 D HN 0.674 nan 8.370 nan 0.000 0.541 97 R N 2.321 122.066 120.500 -1.257 0.000 2.170 97 R HA -0.130 4.213 4.340 0.006 0.000 0.242 97 R C -0.227 175.917 176.300 -0.260 0.000 1.145 97 R CA 0.735 56.279 56.100 -0.927 0.000 0.984 97 R CB -0.171 29.695 30.300 -0.724 0.000 0.869 97 R HN 0.212 nan 8.270 nan 0.000 0.455 98 D N 0.000 120.269 120.400 -0.218 0.000 6.856 98 D HA 0.000 4.643 4.640 0.006 0.000 0.175 98 D CA 0.000 53.950 54.000 -0.082 0.000 0.868 98 D CB 0.000 40.755 40.800 -0.075 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683