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 1p1z_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSXXSFSKDW SFYILAHTEF TPTETDTYAc RVKHDSMAEP KTVYWDRDM 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 0.000 176.028 176.117 -0.148 0.000 1.063 1 I CA 0.000 61.204 61.300 -0.160 0.000 1.566 1 I CB 0.000 37.878 38.000 -0.203 0.000 1.214 2 Q N 4.639 124.413 119.800 -0.044 0.000 2.444 2 Q HA 0.419 4.759 4.340 0.000 0.000 0.251 2 Q C -1.545 174.512 176.000 0.096 0.000 0.939 2 Q CA -0.636 55.181 55.803 0.024 0.000 0.740 2 Q CB 1.633 30.358 28.738 -0.021 0.000 1.308 2 Q HN 0.552 nan 8.270 nan 0.000 0.461 3 K N 1.904 122.437 120.400 0.223 0.000 2.172 3 K HA 0.384 4.704 4.320 0.000 0.000 0.276 3 K C -0.493 176.294 176.600 0.311 0.000 1.013 3 K CA -0.525 55.913 56.287 0.252 0.000 0.913 3 K CB 1.445 34.125 32.500 0.300 0.000 1.055 3 K HN 0.382 nan 8.250 nan 0.000 0.461 4 T N 5.153 119.834 114.554 0.213 0.000 2.814 4 T HA 0.136 4.487 4.350 0.000 0.000 0.297 4 T C -2.012 172.808 174.700 0.200 0.000 0.956 4 T CA -1.271 60.949 62.100 0.200 0.000 1.123 4 T CB 0.390 69.324 68.868 0.110 0.000 0.902 4 T HN 0.429 nan 8.240 nan 0.000 0.528 5 P HA 0.102 nan 4.420 nan 0.000 0.270 5 P C -0.598 176.727 177.300 0.043 0.000 1.227 5 P CA -0.338 62.835 63.100 0.122 0.000 0.788 5 P CB 0.595 32.200 31.700 -0.158 0.000 0.926 6 Q N 0.802 120.596 119.800 -0.011 0.000 3.064 6 Q HA 0.362 4.702 4.340 0.000 0.000 0.258 6 Q C -0.632 175.313 176.000 -0.091 0.000 0.972 6 Q CA -0.426 55.338 55.803 -0.066 0.000 0.761 6 Q CB -0.547 28.123 28.738 -0.112 0.000 1.281 6 Q HN 0.283 nan 8.270 nan 0.000 0.455 7 I N 1.887 122.431 120.570 -0.043 0.000 2.813 7 I HA 0.032 4.202 4.170 0.000 0.000 0.287 7 I C 0.089 176.239 176.117 0.053 0.000 1.196 7 I CA 0.770 62.065 61.300 -0.008 0.000 1.421 7 I CB 0.400 38.393 38.000 -0.012 0.000 1.365 7 I HN 0.414 nan 8.210 nan 0.000 0.591 8 Q N 4.387 124.269 119.800 0.136 0.000 2.443 8 Q HA 0.489 4.829 4.340 0.000 0.000 0.241 8 Q C -1.764 174.452 176.000 0.360 0.000 0.880 8 Q CA -0.702 55.250 55.803 0.249 0.000 0.974 8 Q CB 1.408 30.311 28.738 0.274 0.000 1.482 8 Q HN 0.285 nan 8.270 nan 0.000 0.448 9 V N 3.343 123.444 119.914 0.310 0.000 2.394 9 V HA 0.708 4.828 4.120 0.000 0.000 0.282 9 V C -0.841 175.502 176.094 0.414 0.000 1.031 9 V CA -0.403 62.014 62.300 0.194 0.000 0.881 9 V CB 0.048 31.979 31.823 0.180 0.000 0.982 9 V HN 0.761 nan 8.190 nan 0.000 0.451 10 Y N 1.673 122.083 120.300 0.183 0.000 2.656 10 Y HA 0.758 5.308 4.550 -0.000 0.000 0.334 10 Y C -0.216 175.750 175.900 0.109 0.000 1.179 10 Y CA -1.200 57.069 58.100 0.282 0.000 1.050 10 Y CB 1.051 39.641 38.460 0.218 0.000 1.308 10 Y HN 0.546 nan 8.280 nan 0.000 0.456 11 S N 0.661 116.524 115.700 0.271 0.000 2.654 11 S HA 0.429 4.899 4.470 0.000 0.000 0.283 11 S C 0.713 175.425 174.600 0.187 0.000 1.180 11 S CA -0.613 57.681 58.200 0.158 0.000 1.021 11 S CB 2.036 65.416 63.200 0.301 0.000 1.018 11 S HN 0.973 nan 8.310 nan 0.000 0.532 12 R N 0.084 120.643 120.500 0.099 0.000 2.115 12 R HA 0.022 4.362 4.340 0.000 0.000 0.230 12 R C -0.258 175.882 176.300 -0.266 0.000 1.111 12 R CA 1.261 57.330 56.100 -0.052 0.000 0.976 12 R CB -0.105 30.156 30.300 -0.065 0.000 0.870 12 R HN 0.838 nan 8.270 nan 0.000 0.445 13 H N -1.413 117.716 119.070 0.099 0.000 2.946 13 H HA 0.329 4.885 4.556 -0.000 0.000 0.365 13 H C -2.550 172.844 175.328 0.110 0.000 1.197 13 H CA -2.390 53.708 56.048 0.083 0.000 1.131 13 H CB 1.487 31.276 29.762 0.044 0.000 1.849 13 H HN -0.039 nan 8.280 nan 0.000 0.555 14 P HA 0.013 nan 4.420 nan 0.000 0.265 14 P C -2.524 174.881 177.300 0.174 0.000 1.193 14 P CA -0.918 62.294 63.100 0.187 0.000 0.765 14 P CB 0.134 31.915 31.700 0.134 0.000 0.823 15 P HA 0.156 nan 4.420 nan 0.000 0.276 15 P C 0.019 177.384 177.300 0.109 0.000 1.243 15 P CA 0.203 63.413 63.100 0.183 0.000 0.768 15 P CB 0.919 32.848 31.700 0.382 0.000 0.856 16 E N 2.054 122.281 120.200 0.045 0.000 2.585 16 E HA 0.075 4.425 4.350 0.000 0.000 0.206 16 E C -0.157 176.455 176.600 0.020 0.000 1.007 16 E CA -0.652 55.765 56.400 0.029 0.000 1.028 16 E CB -0.090 29.613 29.700 0.004 0.000 1.087 16 E HN 0.502 nan 8.360 nan 0.000 0.455 17 N N 0.650 119.374 118.700 0.040 0.000 4.064 17 N HA -0.206 4.534 4.740 0.000 0.000 0.320 17 N C 0.599 176.112 175.510 0.004 0.000 2.114 17 N CA 1.410 54.487 53.050 0.044 0.000 3.132 17 N CB 0.003 38.523 38.487 0.054 0.000 0.250 17 N HN 0.574 nan 8.380 nan 0.000 0.872 18 G N 0.925 109.727 108.800 0.003 0.000 2.402 18 G HA2 -0.308 3.652 3.960 0.000 0.000 0.300 18 G HA3 -0.308 3.652 3.960 0.000 0.000 0.300 18 G C 0.042 174.916 174.900 -0.043 0.000 0.987 18 G CA 1.505 46.598 45.100 -0.012 0.000 0.881 18 G HN 0.713 nan 8.290 nan 0.000 0.512 19 K N 0.064 120.415 120.400 -0.082 0.000 2.507 19 K HA 0.566 4.886 4.320 0.000 0.000 0.252 19 K C -2.519 173.973 176.600 -0.180 0.000 0.943 19 K CA -2.408 53.819 56.287 -0.101 0.000 0.808 19 K CB 2.155 34.611 32.500 -0.074 0.000 1.142 19 K HN -0.102 nan 8.250 nan 0.000 0.426 20 P HA 0.066 nan 4.420 nan 0.000 0.262 20 P C -0.920 176.239 177.300 -0.236 0.000 1.182 20 P CA 0.051 63.029 63.100 -0.203 0.000 0.761 20 P CB 0.500 32.122 31.700 -0.130 0.000 0.795 21 N N 1.860 120.365 118.700 -0.325 0.000 2.774 21 N HA 0.603 5.343 4.740 0.000 0.000 0.264 21 N C -1.388 174.116 175.510 -0.011 0.000 1.415 21 N CA -0.702 52.221 53.050 -0.213 0.000 0.815 21 N CB 1.272 39.522 38.487 -0.395 0.000 1.514 21 N HN 0.129 nan 8.380 nan 0.000 0.523 22 I N 1.368 122.015 120.570 0.128 0.000 2.420 22 I HA 0.348 4.518 4.170 0.000 0.000 0.282 22 I C -0.726 175.420 176.117 0.048 0.000 1.019 22 I CA -0.758 60.609 61.300 0.111 0.000 1.130 22 I CB 1.314 39.365 38.000 0.085 0.000 1.262 22 I HN 0.238 nan 8.210 nan 0.000 0.454 23 L N 6.384 127.553 121.223 -0.089 0.000 2.461 23 L HA 0.285 4.625 4.340 0.000 0.000 0.272 23 L C -0.187 176.478 176.870 -0.343 0.000 1.197 23 L CA 0.815 55.381 54.840 -0.455 0.000 0.836 23 L CB 0.112 41.649 42.059 -0.870 0.000 1.105 23 L HN 0.556 nan 8.230 nan 0.000 0.477 24 N N 2.576 120.961 118.700 -0.525 0.000 2.504 24 N HA 0.201 4.941 4.740 0.000 0.000 0.280 24 N C -1.554 173.617 175.510 -0.565 0.000 1.052 24 N CA -0.354 52.378 53.050 -0.531 0.000 0.887 24 N CB 1.568 39.611 38.487 -0.741 0.000 1.323 24 N HN 0.563 nan 8.380 nan 0.000 0.509 25 c N 4.725 123.188 118.600 -0.227 0.000 2.223 25 c HA 0.394 4.964 4.570 0.000 0.000 0.324 25 c C -0.507 173.645 174.090 0.104 0.000 1.196 25 c CA -0.643 55.641 56.329 -0.076 0.000 1.628 25 c CB -1.619 40.853 42.510 -0.063 0.000 2.229 25 c HN 0.615 nan 8.230 nan 0.000 0.486 26 Y N 6.491 126.833 120.300 0.071 0.000 2.595 26 Y HA 0.543 5.093 4.550 0.000 0.000 0.336 26 Y C -0.214 175.738 175.900 0.086 0.000 0.996 26 Y CA -0.516 57.663 58.100 0.133 0.000 1.260 26 Y CB 0.587 39.223 38.460 0.292 0.000 1.108 26 Y HN 0.554 nan 8.280 nan 0.000 0.509 27 V N 6.253 126.154 119.914 -0.023 0.000 2.546 27 V HA 0.514 4.634 4.120 0.000 0.000 0.284 27 V C 0.340 176.274 176.094 -0.267 0.000 1.050 27 V CA 0.175 62.424 62.300 -0.085 0.000 0.981 27 V CB 1.154 32.996 31.823 0.031 0.000 0.990 27 V HN 0.868 nan 8.190 nan 0.000 0.474 28 T N 1.092 115.432 114.554 -0.357 0.000 2.812 28 T HA 0.506 4.856 4.350 0.000 0.000 0.294 28 T C -0.566 173.847 174.700 -0.478 0.000 1.159 28 T CA -0.782 60.814 62.100 -0.840 0.000 1.008 28 T CB 1.433 69.411 68.868 -1.484 0.000 1.289 28 T HN 0.539 nan 8.240 nan 0.000 0.514 29 Q N 0.503 119.873 119.800 -0.718 0.000 2.426 29 Q HA -0.102 4.238 4.340 0.000 0.000 0.359 29 Q C -0.761 175.283 176.000 0.074 0.000 1.381 29 Q CA 0.897 56.616 55.803 -0.139 0.000 1.060 29 Q CB -2.139 26.558 28.738 -0.068 0.000 1.253 29 Q HN 0.632 nan 8.270 nan 0.000 0.363 30 F N -2.887 117.131 119.950 0.114 0.000 2.629 30 F HA 0.897 5.424 4.527 -0.000 0.000 0.316 30 F C -0.457 175.541 175.800 0.330 0.000 1.081 30 F CA -1.326 56.770 58.000 0.160 0.000 0.954 30 F CB 1.762 40.719 39.000 -0.071 0.000 1.337 30 F HN 0.091 nan 8.300 nan 0.000 0.474 31 H N 0.855 120.346 119.070 0.701 0.000 3.085 31 H HA 0.438 4.994 4.556 0.000 0.000 0.356 31 H C -3.178 172.435 175.328 0.474 0.000 1.178 31 H CA -1.779 54.586 56.048 0.529 0.000 1.214 31 H CB 3.346 33.303 29.762 0.325 0.000 1.881 31 H HN 0.529 nan 8.280 nan 0.000 0.538 32 P HA 0.160 nan 4.420 nan 0.000 0.286 32 P C -2.174 175.084 177.300 -0.070 0.000 1.293 32 P CA -1.029 62.174 63.100 0.172 0.000 0.770 32 P CB 0.735 32.449 31.700 0.024 0.000 1.206 33 P HA -0.115 nan 4.420 nan 0.000 0.221 33 P C 0.227 177.469 177.300 -0.096 0.000 1.150 33 P CA 1.194 63.886 63.100 -0.680 0.000 0.800 33 P CB -0.431 30.422 31.700 -1.412 0.000 0.787 34 H N 0.168 119.198 119.070 -0.066 0.000 2.897 34 H HA 0.331 4.887 4.556 -0.000 0.000 0.347 34 H C 0.127 175.448 175.328 -0.012 0.000 1.068 34 H CA -0.424 55.613 56.048 -0.018 0.000 1.426 34 H CB 0.270 30.030 29.762 -0.002 0.000 1.410 34 H HN 0.018 nan 8.280 nan 0.000 0.597 35 I N 1.751 122.354 120.570 0.055 0.000 2.718 35 I HA -0.006 4.164 4.170 0.000 0.000 0.285 35 I C -1.510 174.556 176.117 -0.085 0.000 1.680 35 I CA -0.288 60.942 61.300 -0.116 0.000 1.068 35 I CB 1.345 39.028 38.000 -0.529 0.000 1.544 35 I HN 0.742 nan 8.210 nan 0.000 0.443 36 E N 8.152 128.308 120.200 -0.072 0.000 2.166 36 E HA 0.588 4.938 4.350 0.000 0.000 0.275 36 E C -1.117 175.440 176.600 -0.070 0.000 0.941 36 E CA -0.833 55.536 56.400 -0.051 0.000 0.784 36 E CB 2.278 31.960 29.700 -0.031 0.000 1.115 36 E HN 0.384 nan 8.360 nan 0.000 0.399 37 I N 2.513 123.051 120.570 -0.053 0.000 2.354 37 I HA 0.161 4.331 4.170 0.000 0.000 0.286 37 I C 0.089 176.183 176.117 -0.038 0.000 1.007 37 I CA -0.894 60.373 61.300 -0.055 0.000 1.167 37 I CB 1.006 38.981 38.000 -0.041 0.000 1.320 37 I HN 0.480 nan 8.210 nan 0.000 0.458 38 Q N 5.756 125.530 119.800 -0.043 0.000 2.286 38 Q HA 0.400 4.740 4.340 0.000 0.000 0.257 38 Q C -0.434 175.544 176.000 -0.037 0.000 0.941 38 Q CA -0.195 55.587 55.803 -0.034 0.000 0.912 38 Q CB 2.267 30.985 28.738 -0.034 0.000 1.192 38 Q HN 0.437 nan 8.270 nan 0.000 0.410 39 M N 4.708 124.290 119.600 -0.029 0.000 2.036 39 M HA 0.383 4.863 4.480 0.000 0.000 0.337 39 M C -0.593 175.703 176.300 -0.007 0.000 1.012 39 M CA -0.321 54.956 55.300 -0.038 0.000 0.962 39 M CB 0.278 32.846 32.600 -0.053 0.000 1.423 39 M HN 0.422 nan 8.290 nan 0.000 0.405 40 L N 2.235 123.465 121.223 0.012 0.000 2.387 40 L HA 0.645 4.985 4.340 0.000 0.000 0.266 40 L C 0.222 177.179 176.870 0.146 0.000 1.059 40 L CA -0.847 54.027 54.840 0.056 0.000 0.801 40 L CB 1.159 43.243 42.059 0.041 0.000 1.223 40 L HN 0.541 nan 8.230 nan 0.000 0.456 41 K N 1.564 122.039 120.400 0.126 0.000 2.764 41 K HA 0.265 4.585 4.320 0.000 0.000 0.239 41 K C -1.128 175.462 176.600 -0.016 0.000 1.048 41 K CA -0.455 55.889 56.287 0.094 0.000 1.057 41 K CB 0.411 33.044 32.500 0.220 0.000 1.251 41 K HN 0.735 nan 8.250 nan 0.000 0.524 42 N N 3.000 121.672 118.700 -0.046 0.000 2.621 42 N HA -0.207 4.533 4.740 0.000 0.000 0.269 42 N C 0.705 176.234 175.510 0.031 0.000 1.154 42 N CA 1.068 54.111 53.050 -0.011 0.000 0.696 42 N CB -0.750 37.712 38.487 -0.042 0.000 0.878 42 N HN 1.028 nan 8.380 nan 0.000 0.550 43 G N 0.094 108.934 108.800 0.066 0.000 2.771 43 G HA2 -0.468 3.492 3.960 0.000 0.000 0.239 43 G HA3 -0.468 3.492 3.960 0.000 0.000 0.239 43 G C 0.308 175.230 174.900 0.036 0.000 1.087 43 G CA 1.151 46.284 45.100 0.055 0.000 0.712 43 G HN 0.531 nan 8.290 nan 0.000 0.541 44 K N 1.601 122.021 120.400 0.033 0.000 2.472 44 K HA 0.128 4.448 4.320 0.000 0.000 0.280 44 K C 0.755 177.376 176.600 0.035 0.000 1.028 44 K CA -0.008 56.298 56.287 0.031 0.000 1.045 44 K CB 0.636 33.156 32.500 0.033 0.000 0.902 44 K HN 0.371 nan 8.250 nan 0.000 0.478 45 K N 3.714 124.127 120.400 0.023 0.000 2.382 45 K HA 0.098 4.418 4.320 0.000 0.000 0.275 45 K C -0.124 176.489 176.600 0.021 0.000 1.009 45 K CA -0.058 56.239 56.287 0.016 0.000 0.970 45 K CB 0.466 32.971 32.500 0.008 0.000 0.934 45 K HN 0.475 nan 8.250 nan 0.000 0.479 46 I N 6.743 127.323 120.570 0.016 0.000 2.353 46 I HA 0.123 4.293 4.170 0.000 0.000 0.293 46 I C -1.546 174.573 176.117 0.003 0.000 0.992 46 I CA -2.391 58.917 61.300 0.014 0.000 1.268 46 I CB 1.671 39.675 38.000 0.006 0.000 1.387 46 I HN 0.641 nan 8.210 nan 0.000 0.478 47 P HA -0.154 nan 4.420 nan 0.000 0.202 47 P C -0.221 177.075 177.300 -0.006 0.000 1.171 47 P CA 0.816 63.916 63.100 -0.000 0.000 0.925 47 P CB 0.080 31.781 31.700 0.001 0.000 0.760 48 K N 0.567 120.960 120.400 -0.011 0.000 2.401 48 K HA 0.330 4.650 4.320 0.000 0.000 0.278 48 K C -1.097 175.486 176.600 -0.027 0.000 1.018 48 K CA -0.208 56.068 56.287 -0.019 0.000 0.981 48 K CB -0.038 32.446 32.500 -0.028 0.000 0.933 48 K HN -0.022 nan 8.250 nan 0.000 0.477 49 V N 4.565 124.467 119.914 -0.020 0.000 2.735 49 V HA 0.183 4.303 4.120 0.000 0.000 0.276 49 V C -1.288 174.821 176.094 0.024 0.000 1.083 49 V CA -0.505 61.785 62.300 -0.016 0.000 0.923 49 V CB 1.004 32.820 31.823 -0.012 0.000 1.053 49 V HN 0.989 nan 8.190 nan 0.000 0.471 50 E N 6.631 126.851 120.200 0.033 0.000 2.398 50 E HA 0.324 4.674 4.350 0.000 0.000 0.263 50 E C -0.127 176.624 176.600 0.251 0.000 1.046 50 E CA -0.071 56.413 56.400 0.140 0.000 0.908 50 E CB 0.878 30.613 29.700 0.060 0.000 0.963 50 E HN 0.592 nan 8.360 nan 0.000 0.431 51 M N 0.843 120.542 119.600 0.164 0.000 2.424 51 M HA 0.344 4.824 4.480 0.000 0.000 0.243 51 M C 0.951 177.292 176.300 0.068 0.000 0.874 51 M CA -0.349 55.013 55.300 0.104 0.000 1.442 51 M CB -0.666 31.982 32.600 0.080 0.000 1.345 51 M HN 0.777 nan 8.290 nan 0.000 0.767 56 F N 0.951 120.644 119.950 -0.428 0.000 2.551 56 F HA 0.837 5.364 4.527 0.000 0.000 0.316 56 F C 0.521 175.986 175.800 -0.560 0.000 1.089 56 F CA -0.622 56.989 58.000 -0.649 0.000 0.915 56 F CB 1.328 39.651 39.000 -1.128 0.000 1.186 56 F HN 0.677 nan 8.300 nan 0.000 0.456 57 S N 1.466 116.747 115.700 -0.698 0.000 2.641 57 S HA 0.254 4.724 4.470 0.000 0.000 0.261 57 S C 0.860 175.146 174.600 -0.523 0.000 1.257 57 S CA -0.347 57.440 58.200 -0.687 0.000 0.983 57 S CB 0.879 63.627 63.200 -0.753 0.000 0.990 57 S HN 0.851 nan 8.310 nan 0.000 0.572 58 K N 0.716 120.823 120.400 -0.487 0.000 2.218 58 K HA -0.136 4.184 4.320 0.000 0.000 0.205 58 K C 0.890 177.083 176.600 -0.679 0.000 1.046 58 K CA 1.594 57.554 56.287 -0.546 0.000 0.933 58 K CB -0.718 31.551 32.500 -0.384 0.000 0.728 58 K HN 0.770 nan 8.250 nan 0.000 0.454 59 D N -0.537 119.610 120.400 -0.421 0.000 2.325 59 D HA -0.111 4.529 4.640 0.000 0.000 0.234 59 D C -0.217 175.998 176.300 -0.142 0.000 1.122 59 D CA -0.139 53.678 54.000 -0.305 0.000 0.850 59 D CB -0.512 40.245 40.800 -0.073 0.000 0.921 59 D HN 0.539 nan 8.370 nan 0.000 0.513 60 W N 0.549 121.899 121.300 0.083 0.000 1.635 60 W HA -0.286 4.374 4.660 0.000 0.000 0.241 60 W C 0.367 176.887 176.519 0.002 0.000 0.979 60 W CA 0.450 57.847 57.345 0.086 0.000 0.421 60 W CB -2.229 27.275 29.460 0.073 0.000 1.984 60 W HN 0.138 nan 8.180 nan 0.000 1.327 61 S N 0.999 116.824 115.700 0.209 0.000 2.516 61 S HA 0.384 4.854 4.470 0.000 0.000 0.282 61 S C -0.398 174.200 174.600 -0.003 0.000 1.286 61 S CA -0.434 57.870 58.200 0.173 0.000 1.066 61 S CB 0.267 63.624 63.200 0.262 0.000 0.884 61 S HN 0.081 nan 8.310 nan 0.000 0.491 62 F N 3.087 122.910 119.950 -0.211 0.000 2.472 62 F HA 0.343 4.870 4.527 0.000 0.000 0.364 62 F C 0.251 175.617 175.800 -0.722 0.000 1.090 62 F CA -0.101 57.626 58.000 -0.454 0.000 1.188 62 F CB 0.215 38.812 39.000 -0.672 0.000 1.105 62 F HN 0.549 nan 8.300 nan 0.000 0.536 63 Y N 3.466 123.554 120.300 -0.354 0.000 2.496 63 Y HA 0.730 5.280 4.550 -0.000 0.000 0.331 63 Y C -0.211 175.732 175.900 0.072 0.000 1.140 63 Y CA -1.680 56.310 58.100 -0.183 0.000 1.166 63 Y CB 1.573 39.982 38.460 -0.085 0.000 1.249 63 Y HN 0.369 nan 8.280 nan 0.000 0.479 64 I N 1.577 122.348 120.570 0.334 0.000 2.828 64 I HA 0.442 4.612 4.170 0.000 0.000 0.295 64 I C -2.119 174.188 176.117 0.316 0.000 1.459 64 I CA -0.609 60.878 61.300 0.312 0.000 1.015 64 I CB 2.214 40.406 38.000 0.320 0.000 1.345 64 I HN 0.436 nan 8.210 nan 0.000 0.449 65 L N 6.211 127.575 121.223 0.235 0.000 2.408 65 L HA 1.015 5.355 4.340 0.000 0.000 0.268 65 L C -1.364 175.534 176.870 0.046 0.000 0.986 65 L CA -0.197 54.762 54.840 0.199 0.000 0.820 65 L CB 1.765 43.895 42.059 0.119 0.000 1.303 65 L HN 0.681 nan 8.230 nan 0.000 0.411 66 A N 3.368 126.213 122.820 0.043 0.000 2.342 66 A HA 0.814 5.134 4.320 0.000 0.000 0.323 66 A C -1.313 176.316 177.584 0.074 0.000 1.125 66 A CA -0.331 51.735 52.037 0.050 0.000 0.785 66 A CB 0.568 19.591 19.000 0.038 0.000 1.221 66 A HN 1.054 nan 8.150 nan 0.000 0.463 67 H N -0.901 118.133 119.070 -0.060 0.000 2.877 67 H HA 0.762 5.318 4.556 -0.000 0.000 0.347 67 H C -1.155 174.121 175.328 -0.087 0.000 1.042 67 H CA -0.555 55.435 56.048 -0.096 0.000 1.276 67 H CB 1.996 31.714 29.762 -0.075 0.000 1.681 67 H HN 0.493 nan 8.280 nan 0.000 0.521 68 T N 2.228 116.725 114.554 -0.096 0.000 2.921 68 T HA 0.112 4.462 4.350 0.000 0.000 0.297 68 T C -0.546 174.080 174.700 -0.123 0.000 1.013 68 T CA -0.753 61.262 62.100 -0.142 0.000 0.990 68 T CB 1.745 70.540 68.868 -0.123 0.000 1.023 68 T HN 0.788 nan 8.240 nan 0.000 0.447 69 E N 3.377 123.523 120.200 -0.090 0.000 2.418 69 E HA 0.436 4.786 4.350 0.000 0.000 0.261 69 E C -0.710 175.917 176.600 0.046 0.000 1.070 69 E CA -0.164 56.221 56.400 -0.025 0.000 0.931 69 E CB 0.398 30.072 29.700 -0.044 0.000 0.954 69 E HN 0.497 nan 8.360 nan 0.000 0.439 70 F N 0.195 120.003 119.950 -0.237 0.000 2.807 70 F HA 0.420 4.947 4.527 0.000 0.000 0.316 70 F C -1.746 173.925 175.800 -0.215 0.000 1.162 70 F CA -0.808 57.014 58.000 -0.297 0.000 0.910 70 F CB 1.571 40.190 39.000 -0.634 0.000 1.314 70 F HN 0.275 nan 8.300 nan 0.000 0.454 71 T N 3.950 118.161 114.554 -0.570 0.000 2.937 71 T HA 0.578 4.928 4.350 0.000 0.000 0.297 71 T C -3.157 171.315 174.700 -0.379 0.000 0.991 71 T CA -1.792 59.960 62.100 -0.580 0.000 0.990 71 T CB 1.562 70.304 68.868 -0.209 0.000 0.991 71 T HN 0.666 nan 8.240 nan 0.000 0.440 72 P HA 0.270 nan 4.420 nan 0.000 0.271 72 P C -0.256 177.163 177.300 0.197 0.000 1.216 72 P CA 0.009 63.192 63.100 0.139 0.000 0.771 72 P CB 0.887 32.707 31.700 0.200 0.000 0.864 73 T N 1.818 116.557 114.554 0.309 0.000 2.864 73 T HA 0.284 4.634 4.350 0.000 0.000 0.276 73 T C 0.803 175.605 174.700 0.170 0.000 1.006 73 T CA -0.498 61.714 62.100 0.186 0.000 0.970 73 T CB 0.692 69.654 68.868 0.156 0.000 1.420 73 T HN 0.446 nan 8.240 nan 0.000 0.601 74 E N -0.705 119.558 120.200 0.104 0.000 2.810 74 E HA 0.263 4.613 4.350 0.000 0.000 0.214 74 E C 0.622 177.251 176.600 0.049 0.000 0.980 74 E CA -0.109 56.335 56.400 0.074 0.000 1.159 74 E CB 0.578 30.307 29.700 0.049 0.000 1.047 74 E HN 0.546 nan 8.360 nan 0.000 0.484 75 T N -1.487 113.100 114.554 0.055 0.000 3.525 75 T HA 0.044 4.394 4.350 0.000 0.000 0.286 75 T C -0.172 174.533 174.700 0.008 0.000 0.944 75 T CA 0.048 62.162 62.100 0.023 0.000 1.063 75 T CB -0.069 68.808 68.868 0.014 0.000 1.179 75 T HN -0.028 nan 8.240 nan 0.000 0.493 76 D N 2.521 122.927 120.400 0.010 0.000 2.369 76 D HA 0.495 5.135 4.640 0.000 0.000 0.241 76 D C 0.531 176.758 176.300 -0.122 0.000 1.271 76 D CA 0.874 54.831 54.000 -0.071 0.000 0.942 76 D CB 1.056 41.807 40.800 -0.080 0.000 1.129 76 D HN 0.676 nan 8.370 nan 0.000 0.476 77 T N -2.817 111.529 114.554 -0.347 0.000 2.792 77 T HA 0.684 5.034 4.350 0.000 0.000 0.303 77 T C -1.470 172.862 174.700 -0.613 0.000 1.310 77 T CA -0.835 61.103 62.100 -0.271 0.000 1.007 77 T CB 0.713 69.559 68.868 -0.037 0.000 1.335 77 T HN 0.297 nan 8.240 nan 0.000 0.504 78 Y N -0.681 119.781 120.300 0.270 0.000 2.588 78 Y HA 0.866 5.416 4.550 -0.000 0.000 0.343 78 Y C 0.145 176.168 175.900 0.205 0.000 1.065 78 Y CA -0.928 57.245 58.100 0.123 0.000 1.038 78 Y CB 2.248 40.608 38.460 -0.165 0.000 1.297 78 Y HN 1.250 nan 8.280 nan 0.000 0.467 79 A N 0.007 122.963 122.820 0.226 0.000 2.581 79 A HA 0.730 5.050 4.320 0.000 0.000 0.290 79 A C -1.971 175.602 177.584 -0.018 0.000 1.119 79 A CA -0.778 51.308 52.037 0.081 0.000 0.670 79 A CB 1.264 20.178 19.000 -0.144 0.000 1.280 79 A HN 0.886 nan 8.150 nan 0.000 0.425 80 c N 0.280 118.836 118.600 -0.074 0.000 2.408 80 c HA 0.831 5.401 4.570 0.000 0.000 0.321 80 c C -0.042 173.986 174.090 -0.103 0.000 1.245 80 c CA -0.453 55.831 56.329 -0.075 0.000 1.523 80 c CB 0.533 43.010 42.510 -0.056 0.000 2.178 80 c HN 0.878 nan 8.230 nan 0.000 0.488 81 R N 4.647 125.096 120.500 -0.086 0.000 2.310 81 R HA 0.734 5.074 4.340 0.000 0.000 0.324 81 R C -1.427 174.827 176.300 -0.076 0.000 0.955 81 R CA -0.246 55.802 56.100 -0.087 0.000 0.830 81 R CB 1.019 31.277 30.300 -0.070 0.000 1.154 81 R HN 0.657 nan 8.270 nan 0.000 0.458 82 V N 4.351 124.215 119.914 -0.084 0.000 2.581 82 V HA 0.474 4.594 4.120 0.000 0.000 0.303 82 V C -0.380 175.669 176.094 -0.076 0.000 1.041 82 V CA -0.776 61.464 62.300 -0.101 0.000 0.907 82 V CB 1.918 33.662 31.823 -0.132 0.000 0.994 82 V HN 0.691 nan 8.190 nan 0.000 0.442 83 K N 2.738 123.096 120.400 -0.071 0.000 2.541 83 K HA 0.527 4.847 4.320 0.000 0.000 0.250 83 K C -1.310 175.300 176.600 0.017 0.000 0.950 83 K CA -0.581 55.692 56.287 -0.024 0.000 0.805 83 K CB 1.453 33.940 32.500 -0.022 0.000 1.166 83 K HN 0.985 nan 8.250 nan 0.000 0.430 84 H N 1.243 120.253 119.070 -0.100 0.000 2.946 84 H HA 0.123 4.679 4.556 0.000 0.000 0.365 84 H C -0.550 174.750 175.328 -0.046 0.000 1.197 84 H CA -0.603 55.383 56.048 -0.104 0.000 1.131 84 H CB 2.385 32.054 29.762 -0.156 0.000 1.849 84 H HN 0.667 nan 8.280 nan 0.000 0.555 85 D N 0.193 120.352 120.400 -0.402 0.000 2.363 85 D HA -0.079 4.561 4.640 0.000 0.000 0.226 85 D C 1.506 177.611 176.300 -0.325 0.000 1.020 85 D CA 1.116 54.941 54.000 -0.292 0.000 0.892 85 D CB 0.339 41.010 40.800 -0.215 0.000 0.900 85 D HN 0.429 nan 8.370 nan 0.000 0.531 86 S N -1.335 114.090 115.700 -0.458 0.000 2.501 86 S HA 0.130 4.600 4.470 0.000 0.000 0.220 86 S C 0.731 175.301 174.600 -0.050 0.000 0.997 86 S CA -0.209 57.883 58.200 -0.181 0.000 0.919 86 S CB 0.038 63.219 63.200 -0.032 0.000 0.778 86 S HN 0.067 nan 8.310 nan 0.000 0.523 87 M N 0.827 120.406 119.600 -0.035 0.000 2.393 87 M HA 0.596 5.076 4.480 0.000 0.000 0.316 87 M C 1.147 177.437 176.300 -0.017 0.000 1.087 87 M CA -0.392 54.904 55.300 -0.006 0.000 0.937 87 M CB 2.077 34.686 32.600 0.016 0.000 1.668 87 M HN 0.141 nan 8.290 nan 0.000 0.438 88 A N 2.877 125.689 122.820 -0.013 0.000 1.869 88 A HA -0.116 4.204 4.320 0.000 0.000 0.218 88 A C 0.612 178.190 177.584 -0.010 0.000 1.203 88 A CA 1.702 53.731 52.037 -0.013 0.000 0.638 88 A CB -0.183 18.813 19.000 -0.007 0.000 0.831 88 A HN 0.852 nan 8.150 nan 0.000 0.450 89 E N -1.568 118.628 120.200 -0.006 0.000 2.355 89 E HA 0.492 4.842 4.350 0.000 0.000 0.261 89 E C -2.749 173.847 176.600 -0.007 0.000 0.943 89 E CA -2.476 53.920 56.400 -0.006 0.000 0.806 89 E CB 0.895 30.593 29.700 -0.003 0.000 1.286 89 E HN 0.044 nan 8.360 nan 0.000 0.424 90 P HA 0.010 nan 4.420 nan 0.000 0.267 90 P C -1.204 176.079 177.300 -0.028 0.000 1.200 90 P CA 0.102 63.189 63.100 -0.021 0.000 0.772 90 P CB 0.420 32.104 31.700 -0.027 0.000 0.855 91 K N 1.380 121.756 120.400 -0.039 0.000 2.274 91 K HA 0.503 4.823 4.320 0.000 0.000 0.262 91 K C -0.886 175.664 176.600 -0.084 0.000 0.961 91 K CA -0.243 56.016 56.287 -0.048 0.000 0.833 91 K CB 0.746 33.226 32.500 -0.034 0.000 1.102 91 K HN 0.284 nan 8.250 nan 0.000 0.436 92 T N 2.982 117.462 114.554 -0.123 0.000 2.829 92 T HA 0.480 4.830 4.350 0.000 0.000 0.280 92 T C -1.308 173.224 174.700 -0.280 0.000 0.999 92 T CA -0.647 61.318 62.100 -0.226 0.000 0.983 92 T CB 1.339 70.019 68.868 -0.313 0.000 0.968 92 T HN 0.296 nan 8.240 nan 0.000 0.446 93 V N 4.202 123.952 119.914 -0.273 0.000 2.419 93 V HA 0.328 4.448 4.120 0.000 0.000 0.287 93 V C -0.976 175.035 176.094 -0.137 0.000 1.017 93 V CA -1.151 61.053 62.300 -0.160 0.000 0.844 93 V CB 0.312 32.121 31.823 -0.024 0.000 1.011 93 V HN 0.813 nan 8.190 nan 0.000 0.429 94 Y N 2.212 122.566 120.300 0.090 0.000 2.597 94 Y HA 0.132 4.682 4.550 0.000 0.000 0.336 94 Y C 0.384 176.404 175.900 0.199 0.000 1.216 94 Y CA 0.092 58.270 58.100 0.130 0.000 1.463 94 Y CB 0.367 38.879 38.460 0.087 0.000 1.303 94 Y HN 0.771 nan 8.280 nan 0.000 0.576 95 W N 4.800 126.220 121.300 0.199 0.000 2.251 95 W HA 0.087 4.747 4.660 -0.000 0.000 0.327 95 W C -0.019 176.598 176.519 0.165 0.000 1.361 95 W CA -0.802 56.630 57.345 0.145 0.000 1.234 95 W CB 0.445 29.980 29.460 0.124 0.000 1.212 95 W HN 0.489 nan 8.180 nan 0.000 0.557 96 D N 6.662 126.901 120.400 -0.269 0.000 2.970 96 D HA 0.014 4.654 4.640 0.000 0.000 0.282 96 D C 1.786 177.687 176.300 -0.666 0.000 1.291 96 D CA -0.123 53.653 54.000 -0.373 0.000 0.967 96 D CB 0.244 40.983 40.800 -0.102 0.000 1.017 96 D HN 0.676 nan 8.370 nan 0.000 0.512 97 R N 0.725 120.364 120.500 -1.435 0.000 2.224 97 R HA -0.304 4.036 4.340 0.000 0.000 0.255 97 R C 0.782 176.859 176.300 -0.372 0.000 1.130 97 R CA 2.469 57.919 56.100 -1.083 0.000 0.957 97 R CB -0.806 28.877 30.300 -1.028 0.000 0.907 97 R HN 0.070 nan 8.270 nan 0.000 0.446 98 D N 0.889 121.106 120.400 -0.304 0.000 2.157 98 D HA -0.208 4.432 4.640 0.000 0.000 0.191 98 D C 0.941 177.189 176.300 -0.087 0.000 1.004 98 D CA 1.777 55.690 54.000 -0.145 0.000 0.854 98 D CB -0.268 40.457 40.800 -0.125 0.000 0.936 98 D HN 0.143 nan 8.370 nan 0.000 0.446 99 M N 0.000 119.545 119.600 -0.091 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 99 M CB 0.000 32.608 32.600 0.012 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411