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 1kj2_1_M DATA FIRST_RESID 1 DATA SEQUENCE IQKTPQIQVY SRHPPENGKP NILNcYVTQF HPPHIEIQML KNGKKIPKVE DATA SEQUENCE MSDMSFSKDW 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 0.000 176.071 176.117 -0.076 0.000 1.063 1 I CA 0.000 61.269 61.300 -0.051 0.000 1.566 1 I CB 0.000 37.948 38.000 -0.087 0.000 1.214 2 Q N 2.229 122.042 119.800 0.021 0.000 2.709 2 Q HA 0.360 4.701 4.340 0.002 0.000 0.232 2 Q C -0.793 175.297 176.000 0.150 0.000 0.856 2 Q CA -0.248 55.619 55.803 0.106 0.000 0.788 2 Q CB 2.416 31.213 28.738 0.098 0.000 1.386 2 Q HN 0.275 nan 8.270 nan 0.000 0.453 3 K N 1.089 121.611 120.400 0.204 0.000 2.098 3 K HA 0.446 4.767 4.320 0.002 0.000 0.261 3 K C -0.234 176.448 176.600 0.136 0.000 0.987 3 K CA -0.501 55.886 56.287 0.166 0.000 0.916 3 K CB 1.126 33.730 32.500 0.173 0.000 1.039 3 K HN 0.295 nan 8.250 nan 0.000 0.455 4 T N 4.172 118.774 114.554 0.080 0.000 2.761 4 T HA 0.163 4.514 4.350 0.002 0.000 0.296 4 T C -2.202 172.498 174.700 -0.001 0.000 0.934 4 T CA -1.426 60.685 62.100 0.019 0.000 1.091 4 T CB 0.527 69.411 68.868 0.027 0.000 0.896 4 T HN 0.381 nan 8.240 nan 0.000 0.515 5 P HA 0.110 nan 4.420 nan 0.000 0.271 5 P C -0.753 176.516 177.300 -0.050 0.000 1.220 5 P CA -0.307 62.746 63.100 -0.079 0.000 0.768 5 P CB 0.687 32.176 31.700 -0.352 0.000 0.848 6 Q N 2.850 122.645 119.800 -0.008 0.000 2.340 6 Q HA 0.430 4.772 4.340 0.002 0.000 0.259 6 Q C -0.034 175.947 176.000 -0.031 0.000 0.964 6 Q CA -0.601 55.194 55.803 -0.013 0.000 0.900 6 Q CB 1.008 29.748 28.738 0.003 0.000 1.228 6 Q HN 0.465 nan 8.270 nan 0.000 0.449 7 I N 1.346 121.909 120.570 -0.012 0.000 2.664 7 I HA 0.339 4.510 4.170 0.002 0.000 0.308 7 I C 0.022 176.196 176.117 0.094 0.000 0.984 7 I CA -0.619 60.693 61.300 0.019 0.000 1.213 7 I CB 1.207 39.208 38.000 0.003 0.000 1.379 7 I HN 0.384 nan 8.210 nan 0.000 0.501 8 Q N 2.928 122.840 119.800 0.186 0.000 2.327 8 Q HA 0.523 4.865 4.340 0.002 0.000 0.265 8 Q C -1.828 174.422 176.000 0.416 0.000 0.993 8 Q CA -0.556 55.427 55.803 0.301 0.000 0.885 8 Q CB 3.288 32.236 28.738 0.351 0.000 1.379 8 Q HN 0.432 nan 8.270 nan 0.000 0.408 9 V N 3.512 123.668 119.914 0.405 0.000 2.604 9 V HA 0.738 4.859 4.120 0.002 0.000 0.305 9 V C -1.086 175.332 176.094 0.540 0.000 1.043 9 V CA -0.625 61.853 62.300 0.297 0.000 0.888 9 V CB 1.143 33.088 31.823 0.203 0.000 0.995 9 V HN 0.793 nan 8.190 nan 0.000 0.429 10 Y N 1.170 121.585 120.300 0.193 0.000 2.732 10 Y HA 0.670 5.221 4.550 0.002 0.000 0.342 10 Y C -0.378 175.552 175.900 0.050 0.000 1.203 10 Y CA -1.027 57.249 58.100 0.293 0.000 1.092 10 Y CB 0.772 39.355 38.460 0.205 0.000 1.345 10 Y HN 0.609 nan 8.280 nan 0.000 0.458 11 S N 0.930 116.769 115.700 0.232 0.000 2.646 11 S HA 0.435 4.907 4.470 0.002 0.000 0.276 11 S C 0.756 175.419 174.600 0.104 0.000 1.222 11 S CA -0.363 57.871 58.200 0.057 0.000 1.014 11 S CB 2.064 65.400 63.200 0.227 0.000 0.991 11 S HN 1.033 nan 8.310 nan 0.000 0.533 12 R N 0.428 120.921 120.500 -0.011 0.000 2.075 12 R HA -0.007 4.334 4.340 0.002 0.000 0.232 12 R C 0.141 176.271 176.300 -0.284 0.000 1.126 12 R CA 1.032 57.044 56.100 -0.147 0.000 0.963 12 R CB -0.136 30.028 30.300 -0.227 0.000 0.858 12 R HN 0.776 nan 8.270 nan 0.000 0.435 13 H N -0.502 118.605 119.070 0.063 0.000 2.670 13 H HA 0.309 4.866 4.556 0.002 0.000 0.361 13 H C -2.383 172.996 175.328 0.086 0.000 1.169 13 H CA -2.654 53.426 56.048 0.052 0.000 1.198 13 H CB 1.583 31.353 29.762 0.013 0.000 1.700 13 H HN -0.027 nan 8.280 nan 0.000 0.542 14 P HA -0.021 nan 4.420 nan 0.000 0.257 14 P C -2.221 175.177 177.300 0.163 0.000 1.189 14 P CA -0.625 62.574 63.100 0.165 0.000 0.780 14 P CB -0.341 31.429 31.700 0.116 0.000 0.772 15 P HA -0.093 nan 4.420 nan 0.000 0.258 15 P C -0.256 177.128 177.300 0.141 0.000 1.172 15 P CA 0.859 64.104 63.100 0.241 0.000 0.762 15 P CB 0.743 32.765 31.700 0.537 0.000 0.764 16 E N 3.778 124.014 120.200 0.060 0.000 2.235 16 E HA 0.112 4.463 4.350 0.002 0.000 0.252 16 E C -0.392 176.214 176.600 0.011 0.000 0.886 16 E CA -0.770 55.650 56.400 0.033 0.000 0.767 16 E CB 0.621 30.325 29.700 0.006 0.000 1.205 16 E HN 0.352 nan 8.360 nan 0.000 0.421 17 N N 1.826 120.551 118.700 0.043 0.000 2.030 17 N HA -0.144 4.598 4.740 0.002 0.000 0.292 17 N C 0.650 176.162 175.510 0.002 0.000 1.315 17 N CA 1.875 54.949 53.050 0.039 0.000 0.810 17 N CB 0.364 38.880 38.487 0.050 0.000 1.048 17 N HN 0.855 nan 8.380 nan 0.000 0.492 18 G N 1.675 110.465 108.800 -0.016 0.000 2.324 18 G HA2 -0.286 3.675 3.960 0.002 0.000 0.292 18 G HA3 -0.286 3.675 3.960 0.002 0.000 0.292 18 G C -0.066 174.800 174.900 -0.056 0.000 1.079 18 G CA 0.443 45.524 45.100 -0.031 0.000 1.026 18 G HN 0.744 nan 8.290 nan 0.000 0.506 19 K N 0.160 120.499 120.400 -0.102 0.000 2.651 19 K HA 0.441 4.762 4.320 0.002 0.000 0.259 19 K C -2.837 173.651 176.600 -0.186 0.000 1.017 19 K CA -1.927 54.291 56.287 -0.114 0.000 0.897 19 K CB 2.030 34.477 32.500 -0.089 0.000 1.262 19 K HN -0.015 nan 8.250 nan 0.000 0.460 20 P HA -0.048 nan 4.420 nan 0.000 0.263 20 P C -0.930 176.242 177.300 -0.213 0.000 1.168 20 P CA 0.271 63.257 63.100 -0.190 0.000 0.759 20 P CB 0.444 32.079 31.700 -0.109 0.000 0.782 21 N N 1.928 120.463 118.700 -0.275 0.000 3.243 21 N HA 0.461 5.203 4.740 0.002 0.000 0.280 21 N C -1.719 173.836 175.510 0.075 0.000 1.545 21 N CA -0.407 52.557 53.050 -0.143 0.000 0.854 21 N CB 1.372 39.665 38.487 -0.322 0.000 1.612 21 N HN 0.050 nan 8.380 nan 0.000 0.577 22 I N 2.464 123.151 120.570 0.195 0.000 2.410 22 I HA 0.313 4.484 4.170 0.002 0.000 0.286 22 I C -0.572 175.565 176.117 0.033 0.000 1.009 22 I CA -0.586 60.800 61.300 0.143 0.000 1.111 22 I CB 1.289 39.288 38.000 -0.001 0.000 1.262 22 I HN 0.405 nan 8.210 nan 0.000 0.443 23 L N 8.645 129.702 121.223 -0.278 0.000 2.276 23 L HA 0.445 4.786 4.340 0.002 0.000 0.286 23 L C -0.231 176.351 176.870 -0.480 0.000 1.061 23 L CA 0.180 54.541 54.840 -0.799 0.000 0.807 23 L CB 0.400 41.468 42.059 -1.651 0.000 1.177 23 L HN 0.435 nan 8.230 nan 0.000 0.429 24 N N 3.598 121.963 118.700 -0.558 0.000 2.417 24 N HA 0.381 5.123 4.740 0.002 0.000 0.300 24 N C -1.387 173.856 175.510 -0.446 0.000 1.102 24 N CA -0.351 52.415 53.050 -0.473 0.000 0.886 24 N CB 1.935 40.024 38.487 -0.662 0.000 1.203 24 N HN 0.613 nan 8.380 nan 0.000 0.496 25 c N 3.274 121.771 118.600 -0.172 0.000 2.344 25 c HA 0.387 4.958 4.570 0.002 0.000 0.326 25 c C -0.967 173.208 174.090 0.142 0.000 1.201 25 c CA -0.706 55.603 56.329 -0.032 0.000 1.410 25 c CB -1.273 41.209 42.510 -0.047 0.000 2.070 25 c HN 0.690 nan 8.230 nan 0.000 0.445 26 Y N 6.629 126.994 120.300 0.109 0.000 2.717 26 Y HA 0.583 5.134 4.550 0.002 0.000 0.329 26 Y C -0.303 175.688 175.900 0.151 0.000 1.017 26 Y CA -0.554 57.651 58.100 0.176 0.000 1.275 26 Y CB 0.592 39.233 38.460 0.302 0.000 1.109 26 Y HN 0.548 nan 8.280 nan 0.000 0.511 27 V N 5.726 125.638 119.914 -0.003 0.000 2.607 27 V HA 0.616 4.737 4.120 0.002 0.000 0.289 27 V C 0.266 176.332 176.094 -0.046 0.000 1.053 27 V CA 0.173 62.417 62.300 -0.093 0.000 0.996 27 V CB 1.146 32.865 31.823 -0.172 0.000 0.995 27 V HN 0.850 nan 8.190 nan 0.000 0.476 28 T N 0.609 115.173 114.554 0.017 0.000 2.762 28 T HA 0.445 4.796 4.350 0.002 0.000 0.301 28 T C -0.405 174.467 174.700 0.286 0.000 1.299 28 T CA -0.550 61.654 62.100 0.175 0.000 1.005 28 T CB 1.903 70.666 68.868 -0.175 0.000 1.377 28 T HN 0.472 nan 8.240 nan 0.000 0.504 29 Q N -0.856 119.080 119.800 0.228 0.000 2.416 29 Q HA -0.142 4.199 4.340 0.002 0.000 0.235 29 Q C -0.127 176.017 176.000 0.240 0.000 0.773 29 Q CA 1.241 57.150 55.803 0.177 0.000 1.286 29 Q CB -2.567 26.239 28.738 0.112 0.000 1.556 29 Q HN 0.823 nan 8.270 nan 0.000 0.650 30 F N -0.948 119.052 119.950 0.085 0.000 2.364 30 F HA 0.841 5.370 4.527 0.002 0.000 0.316 30 F C 0.477 176.452 175.800 0.292 0.000 1.133 30 F CA -0.925 57.100 58.000 0.042 0.000 1.051 30 F CB 0.776 39.643 39.000 -0.221 0.000 1.342 30 F HN 0.062 nan 8.300 nan 0.000 0.507 31 H N -0.355 118.946 119.070 0.385 0.000 3.003 31 H HA 0.199 4.756 4.556 0.002 0.000 0.288 31 H C -3.137 172.406 175.328 0.357 0.000 1.152 31 H CA -1.405 54.817 56.048 0.291 0.000 1.625 31 H CB 1.900 31.795 29.762 0.221 0.000 2.121 31 H HN 0.503 nan 8.280 nan 0.000 0.483 32 P HA 0.088 nan 4.420 nan 0.000 0.272 32 P C -2.119 175.115 177.300 -0.111 0.000 1.254 32 P CA -0.877 62.333 63.100 0.184 0.000 0.795 32 P CB 0.504 32.260 31.700 0.093 0.000 1.022 33 P HA -0.095 nan 4.420 nan 0.000 0.239 33 P C 0.609 177.872 177.300 -0.062 0.000 1.184 33 P CA 0.994 63.634 63.100 -0.768 0.000 0.760 33 P CB -0.289 30.509 31.700 -1.502 0.000 0.884 34 H N 0.433 119.442 119.070 -0.102 0.000 2.722 34 H HA 0.441 4.998 4.556 0.002 0.000 0.328 34 H C -0.628 174.720 175.328 0.033 0.000 1.067 34 H CA -0.261 55.755 56.048 -0.053 0.000 1.447 34 H CB 0.380 30.080 29.762 -0.104 0.000 1.469 34 H HN -0.025 nan 8.280 nan 0.000 0.544 35 I N 4.373 124.776 120.570 -0.278 0.000 2.739 35 I HA 0.047 4.218 4.170 0.002 0.000 0.287 35 I C -1.532 174.426 176.117 -0.266 0.000 1.558 35 I CA -0.410 60.713 61.300 -0.296 0.000 1.050 35 I CB 1.946 39.832 38.000 -0.190 0.000 1.432 35 I HN 0.696 nan 8.210 nan 0.000 0.432 36 E N 8.015 128.053 120.200 -0.271 0.000 2.156 36 E HA 0.584 4.935 4.350 0.002 0.000 0.279 36 E C -1.572 174.944 176.600 -0.140 0.000 0.965 36 E CA -0.579 55.721 56.400 -0.165 0.000 0.789 36 E CB 1.300 30.913 29.700 -0.144 0.000 1.098 36 E HN 0.515 nan 8.360 nan 0.000 0.397 37 I N 4.176 124.680 120.570 -0.110 0.000 2.447 37 I HA 0.227 4.398 4.170 0.002 0.000 0.287 37 I C -0.450 175.617 176.117 -0.083 0.000 1.023 37 I CA -0.608 60.628 61.300 -0.107 0.000 1.083 37 I CB 1.868 39.803 38.000 -0.107 0.000 1.245 37 I HN 0.431 nan 8.210 nan 0.000 0.434 38 Q N 6.584 126.334 119.800 -0.083 0.000 2.333 38 Q HA 0.606 4.947 4.340 0.002 0.000 0.267 38 Q C -1.025 174.929 176.000 -0.077 0.000 1.012 38 Q CA -0.716 55.044 55.803 -0.072 0.000 0.824 38 Q CB 3.203 31.902 28.738 -0.064 0.000 1.290 38 Q HN 0.560 nan 8.270 nan 0.000 0.449 39 M N 3.901 123.459 119.600 -0.070 0.000 2.129 39 M HA 0.404 4.885 4.480 0.002 0.000 0.348 39 M C -0.973 175.296 176.300 -0.051 0.000 1.116 39 M CA -0.406 54.852 55.300 -0.070 0.000 1.022 39 M CB 0.745 33.298 32.600 -0.079 0.000 1.599 39 M HN 0.378 nan 8.290 nan 0.000 0.449 40 L N 2.914 124.104 121.223 -0.055 0.000 2.332 40 L HA 0.673 5.014 4.340 0.002 0.000 0.269 40 L C -0.244 176.589 176.870 -0.062 0.000 1.016 40 L CA -0.785 54.022 54.840 -0.055 0.000 0.809 40 L CB 1.419 43.434 42.059 -0.074 0.000 1.280 40 L HN 0.564 nan 8.230 nan 0.000 0.447 41 K N 1.501 121.832 120.400 -0.116 0.000 2.652 41 K HA 0.282 4.603 4.320 0.002 0.000 0.249 41 K C -0.808 175.679 176.600 -0.189 0.000 0.986 41 K CA -0.474 55.640 56.287 -0.288 0.000 0.867 41 K CB 0.677 33.001 32.500 -0.294 0.000 1.201 41 K HN 0.701 nan 8.250 nan 0.000 0.450 42 N N 3.015 121.617 118.700 -0.163 0.000 2.725 42 N HA -0.227 4.514 4.740 0.002 0.000 0.249 42 N C 0.587 176.084 175.510 -0.021 0.000 1.103 42 N CA 1.625 54.636 53.050 -0.065 0.000 0.707 42 N CB -1.153 37.289 38.487 -0.075 0.000 1.043 42 N HN 1.131 nan 8.380 nan 0.000 0.553 43 G N -0.971 107.825 108.800 -0.007 0.000 2.336 43 G HA2 -0.365 3.596 3.960 0.002 0.000 0.233 43 G HA3 -0.365 3.596 3.960 0.002 0.000 0.233 43 G C 0.179 175.069 174.900 -0.016 0.000 1.053 43 G CA 0.762 45.865 45.100 0.005 0.000 0.625 43 G HN 0.516 nan 8.290 nan 0.000 0.511 44 K N 1.215 121.598 120.400 -0.028 0.000 2.202 44 K HA 0.478 4.799 4.320 0.002 0.000 0.264 44 K C 0.193 176.773 176.600 -0.033 0.000 1.010 44 K CA -0.164 56.107 56.287 -0.027 0.000 0.940 44 K CB 0.348 32.832 32.500 -0.026 0.000 0.983 44 K HN 0.238 nan 8.250 nan 0.000 0.475 45 K N 3.208 123.592 120.400 -0.026 0.000 2.248 45 K HA 0.242 4.564 4.320 0.002 0.000 0.281 45 K C -0.358 176.230 176.600 -0.020 0.000 1.054 45 K CA -0.307 55.963 56.287 -0.028 0.000 0.903 45 K CB 0.703 33.187 32.500 -0.027 0.000 1.077 45 K HN 0.406 nan 8.250 nan 0.000 0.474 46 I N 5.879 126.439 120.570 -0.017 0.000 2.683 46 I HA 0.024 4.196 4.170 0.002 0.000 0.286 46 I C -1.510 174.601 176.117 -0.010 0.000 1.175 46 I CA -1.420 59.879 61.300 -0.002 0.000 1.429 46 I CB 0.002 38.008 38.000 0.010 0.000 1.371 46 I HN 0.439 nan 8.210 nan 0.000 0.569 47 P HA 0.136 nan 4.420 nan 0.000 0.281 47 P C -0.555 176.739 177.300 -0.010 0.000 1.264 47 P CA -0.730 62.365 63.100 -0.008 0.000 0.824 47 P CB 1.079 32.778 31.700 -0.002 0.000 1.092 48 K N -0.059 120.332 120.400 -0.015 0.000 3.096 48 K HA -0.136 4.185 4.320 0.002 0.000 0.266 48 K C -0.140 176.440 176.600 -0.034 0.000 1.043 48 K CA 0.263 56.539 56.287 -0.018 0.000 0.758 48 K CB -1.642 30.854 32.500 -0.007 0.000 1.260 48 K HN 0.389 nan 8.250 nan 0.000 0.481 49 V N -0.049 119.836 119.914 -0.048 0.000 2.415 49 V HA 0.174 4.296 4.120 0.002 0.000 0.267 49 V C 0.392 176.415 176.094 -0.118 0.000 1.042 49 V CA -0.384 61.867 62.300 -0.082 0.000 1.000 49 V CB 1.015 32.790 31.823 -0.079 0.000 1.015 49 V HN 0.235 nan 8.190 nan 0.000 0.478 50 E N 4.696 124.788 120.200 -0.181 0.000 2.562 50 E HA -0.007 4.344 4.350 0.002 0.000 0.241 50 E C 0.340 176.806 176.600 -0.223 0.000 1.136 50 E CA 0.410 56.680 56.400 -0.218 0.000 0.952 50 E CB 0.513 30.020 29.700 -0.321 0.000 0.975 50 E HN 0.922 nan 8.360 nan 0.000 0.494 51 M N 2.092 121.629 119.600 -0.105 0.000 2.999 51 M HA 0.049 4.530 4.480 0.002 0.000 0.246 51 M C 0.964 177.265 176.300 0.003 0.000 1.478 51 M CA 0.200 55.468 55.300 -0.053 0.000 1.243 51 M CB 0.750 33.327 32.600 -0.038 0.000 1.213 51 M HN 0.263 nan 8.290 nan 0.000 0.564 52 S N 1.994 117.700 115.700 0.010 0.000 2.611 52 S HA -0.026 4.445 4.470 0.002 0.000 0.317 52 S C -0.360 174.270 174.600 0.050 0.000 1.208 52 S CA 0.872 59.094 58.200 0.037 0.000 1.217 52 S CB -0.534 62.683 63.200 0.029 0.000 1.085 52 S HN 0.587 nan 8.310 nan 0.000 0.529 53 D N 3.750 124.198 120.400 0.080 0.000 3.941 53 D HA 0.108 4.749 4.640 0.002 0.000 0.254 53 D C 0.161 176.532 176.300 0.119 0.000 1.536 53 D CA -0.237 53.821 54.000 0.096 0.000 0.788 53 D CB -0.327 40.535 40.800 0.103 0.000 1.432 53 D HN 0.472 nan 8.370 nan 0.000 0.733 54 M N 0.177 119.845 119.600 0.113 0.000 1.878 54 M HA 0.446 4.927 4.480 0.002 0.000 0.236 54 M C 0.417 176.691 176.300 -0.043 0.000 1.315 54 M CA 0.298 55.652 55.300 0.090 0.000 0.986 54 M CB 0.881 33.590 32.600 0.182 0.000 1.324 54 M HN 0.118 nan 8.290 nan 0.000 0.474 55 S N -1.462 114.097 115.700 -0.235 0.000 2.692 55 S HA 0.511 4.982 4.470 0.002 0.000 0.266 55 S C -1.943 172.166 174.600 -0.818 0.000 1.012 55 S CA -0.878 57.053 58.200 -0.449 0.000 0.903 55 S CB 0.517 63.395 63.200 -0.536 0.000 1.164 55 S HN 0.610 nan 8.310 nan 0.000 0.472 56 F N -0.216 119.230 119.950 -0.840 0.000 2.726 56 F HA 0.961 5.489 4.527 0.001 0.000 0.324 56 F C -0.149 175.530 175.800 -0.202 0.000 1.140 56 F CA -0.782 56.775 58.000 -0.738 0.000 0.964 56 F CB 1.007 39.339 39.000 -1.112 0.000 1.399 56 F HN 0.456 nan 8.300 nan 0.000 0.491 57 S N -0.367 115.349 115.700 0.026 0.000 2.759 57 S HA 0.365 4.837 4.470 0.002 0.000 0.310 57 S C 0.560 175.065 174.600 -0.159 0.000 1.123 57 S CA -0.977 57.197 58.200 -0.043 0.000 0.959 57 S CB 1.803 65.035 63.200 0.054 0.000 1.172 57 S HN 0.656 nan 8.310 nan 0.000 0.539 58 K N 1.309 121.563 120.400 -0.243 0.000 2.173 58 K HA -0.175 4.146 4.320 0.002 0.000 0.207 58 K C 0.988 177.222 176.600 -0.611 0.000 1.046 58 K CA 1.761 57.807 56.287 -0.401 0.000 0.929 58 K CB -0.260 32.082 32.500 -0.263 0.000 0.720 58 K HN 0.625 nan 8.250 nan 0.000 0.453 59 D N -1.311 118.879 120.400 -0.349 0.000 2.319 59 D HA -0.133 4.508 4.640 0.002 0.000 0.230 59 D C -0.039 176.197 176.300 -0.106 0.000 1.094 59 D CA 0.010 53.848 54.000 -0.270 0.000 0.856 59 D CB -0.417 40.349 40.800 -0.058 0.000 0.915 59 D HN 0.444 nan 8.370 nan 0.000 0.517 60 W N 0.275 121.657 121.300 0.136 0.000 1.628 60 W HA -0.291 4.370 4.660 0.002 0.000 0.245 60 W C 0.435 176.963 176.519 0.015 0.000 0.995 60 W CA 0.432 57.819 57.345 0.070 0.000 0.424 60 W CB -2.331 27.160 29.460 0.052 0.000 2.004 60 W HN 0.176 nan 8.180 nan 0.000 1.271 61 S N 1.012 116.849 115.700 0.227 0.000 2.549 61 S HA 0.524 4.995 4.470 0.002 0.000 0.279 61 S C -0.179 174.379 174.600 -0.070 0.000 1.321 61 S CA -0.577 57.720 58.200 0.160 0.000 1.054 61 S CB 0.773 64.065 63.200 0.154 0.000 0.899 61 S HN 0.061 nan 8.310 nan 0.000 0.497 62 F N 1.788 121.515 119.950 -0.373 0.000 2.375 62 F HA 0.594 5.122 4.527 0.001 0.000 0.313 62 F C 0.324 175.831 175.800 -0.487 0.000 1.176 62 F CA -0.483 57.166 58.000 -0.584 0.000 1.142 62 F CB 0.645 39.039 39.000 -1.010 0.000 1.275 62 F HN 0.787 nan 8.300 nan 0.000 0.544 63 Y N 0.029 120.325 120.300 -0.007 0.000 2.592 63 Y HA 0.741 5.293 4.550 0.003 0.000 0.334 63 Y C -1.668 174.420 175.900 0.313 0.000 1.136 63 Y CA -2.145 56.085 58.100 0.216 0.000 1.042 63 Y CB 1.309 39.809 38.460 0.067 0.000 1.325 63 Y HN 0.657 nan 8.280 nan 0.000 0.457 64 I N 3.297 124.214 120.570 0.579 0.000 2.710 64 I HA 0.532 4.703 4.170 0.002 0.000 0.290 64 I C -2.352 174.009 176.117 0.408 0.000 1.318 64 I CA -1.051 60.513 61.300 0.440 0.000 1.045 64 I CB 2.006 40.208 38.000 0.336 0.000 1.307 64 I HN 0.850 nan 8.210 nan 0.000 0.424 65 L N 7.899 129.362 121.223 0.399 0.000 2.282 65 L HA 0.898 5.240 4.340 0.002 0.000 0.288 65 L C -0.447 176.545 176.870 0.203 0.000 1.033 65 L CA 0.192 55.247 54.840 0.358 0.000 0.807 65 L CB 1.239 43.498 42.059 0.334 0.000 1.209 65 L HN 0.712 nan 8.230 nan 0.000 0.423 66 A N 3.638 126.531 122.820 0.123 0.000 2.354 66 A HA 0.937 5.258 4.320 0.002 0.000 0.321 66 A C -1.294 176.273 177.584 -0.028 0.000 1.125 66 A CA -0.143 51.868 52.037 -0.044 0.000 0.799 66 A CB 0.882 19.851 19.000 -0.052 0.000 1.293 66 A HN 1.086 nan 8.150 nan 0.000 0.452 67 H N -2.100 116.931 119.070 -0.064 0.000 2.917 67 H HA 0.824 5.381 4.556 0.002 0.000 0.299 67 H C -0.754 174.520 175.328 -0.089 0.000 1.418 67 H CA -0.086 55.895 56.048 -0.112 0.000 1.138 67 H CB 1.087 30.787 29.762 -0.103 0.000 1.830 67 H HN 0.989 nan 8.280 nan 0.000 0.514 68 T N -0.766 113.842 114.554 0.089 0.000 2.827 68 T HA 0.319 4.670 4.350 0.002 0.000 0.328 68 T C -1.349 173.396 174.700 0.075 0.000 1.598 68 T CA -0.782 61.355 62.100 0.062 0.000 1.043 68 T CB 1.533 70.394 68.868 -0.011 0.000 1.447 68 T HN 0.754 nan 8.240 nan 0.000 0.491 69 E N 1.018 121.285 120.200 0.111 0.000 2.345 69 E HA 0.691 5.043 4.350 0.002 0.000 0.259 69 E C -0.766 175.989 176.600 0.259 0.000 1.117 69 E CA -0.307 56.184 56.400 0.153 0.000 0.913 69 E CB 0.687 30.439 29.700 0.088 0.000 1.057 69 E HN 0.538 nan 8.360 nan 0.000 0.432 70 F N -2.378 117.502 119.950 -0.117 0.000 2.767 70 F HA 0.288 4.816 4.527 0.002 0.000 0.317 70 F C -1.642 174.066 175.800 -0.155 0.000 1.119 70 F CA -0.950 56.968 58.000 -0.136 0.000 0.971 70 F CB 0.632 39.438 39.000 -0.323 0.000 1.251 70 F HN 0.171 nan 8.300 nan 0.000 0.450 71 T N 5.041 119.377 114.554 -0.364 0.000 2.809 71 T HA 0.508 4.859 4.350 0.002 0.000 0.296 71 T C -2.808 171.698 174.700 -0.323 0.000 1.015 71 T CA -1.261 60.574 62.100 -0.443 0.000 0.954 71 T CB 1.419 70.185 68.868 -0.169 0.000 0.950 71 T HN 0.502 nan 8.240 nan 0.000 0.450 72 P HA 0.160 nan 4.420 nan 0.000 0.267 72 P C -0.152 177.220 177.300 0.120 0.000 1.205 72 P CA -0.142 62.939 63.100 -0.032 0.000 0.765 72 P CB 0.482 32.222 31.700 0.067 0.000 0.828 73 T N -1.257 113.448 114.554 0.251 0.000 2.940 73 T HA 0.273 4.624 4.350 0.002 0.000 0.288 73 T C 1.117 175.935 174.700 0.197 0.000 1.045 73 T CA -0.553 61.654 62.100 0.179 0.000 1.018 73 T CB 1.857 70.822 68.868 0.162 0.000 1.151 73 T HN 0.212 nan 8.240 nan 0.000 0.529 74 E N 0.552 120.829 120.200 0.129 0.000 2.077 74 E HA -0.117 4.235 4.350 0.002 0.000 0.193 74 E C 1.951 178.618 176.600 0.111 0.000 0.989 74 E CA 2.337 58.800 56.400 0.104 0.000 0.800 74 E CB -0.455 29.284 29.700 0.065 0.000 0.746 74 E HN 0.885 nan 8.360 nan 0.000 0.452 75 T N -2.479 112.142 114.554 0.112 0.000 3.023 75 T HA 0.138 4.489 4.350 0.002 0.000 0.253 75 T C 0.289 175.062 174.700 0.123 0.000 1.038 75 T CA -0.386 61.772 62.100 0.097 0.000 0.962 75 T CB 0.047 68.951 68.868 0.061 0.000 1.018 75 T HN -0.133 nan 8.240 nan 0.000 0.521 76 D N 2.805 123.315 120.400 0.184 0.000 2.414 76 D HA 0.261 4.902 4.640 0.002 0.000 0.242 76 D C -0.288 176.148 176.300 0.227 0.000 1.129 76 D CA 0.632 54.734 54.000 0.170 0.000 0.885 76 D CB 1.369 42.331 40.800 0.270 0.000 1.198 76 D HN 0.212 nan 8.370 nan 0.000 0.437 77 T N 2.296 116.864 114.554 0.024 0.000 2.829 77 T HA 0.448 4.799 4.350 0.002 0.000 0.280 77 T C -0.729 173.925 174.700 -0.077 0.000 0.999 77 T CA -0.497 61.687 62.100 0.140 0.000 0.983 77 T CB 0.591 69.545 68.868 0.143 0.000 0.968 77 T HN 0.125 nan 8.240 nan 0.000 0.446 78 Y N 0.903 121.385 120.300 0.303 0.000 2.406 78 Y HA 0.698 5.249 4.550 0.002 0.000 0.340 78 Y C 0.129 176.105 175.900 0.127 0.000 0.975 78 Y CA -1.000 57.188 58.100 0.147 0.000 1.056 78 Y CB 1.854 40.319 38.460 0.009 0.000 1.210 78 Y HN 0.882 nan 8.280 nan 0.000 0.448 79 A N 0.970 123.824 122.820 0.056 0.000 2.530 79 A HA 0.817 5.139 4.320 0.002 0.000 0.288 79 A C -1.647 175.849 177.584 -0.148 0.000 1.172 79 A CA -0.798 51.125 52.037 -0.191 0.000 0.733 79 A CB 1.540 20.109 19.000 -0.719 0.000 1.320 79 A HN 0.836 nan 8.150 nan 0.000 0.419 80 c N 0.578 119.072 118.600 -0.176 0.000 2.432 80 c HA 0.750 5.321 4.570 0.002 0.000 0.334 80 c C -0.224 173.785 174.090 -0.134 0.000 1.155 80 c CA -0.446 55.810 56.329 -0.122 0.000 1.335 80 c CB -0.042 42.423 42.510 -0.076 0.000 1.964 80 c HN 0.885 nan 8.230 nan 0.000 0.444 81 R N 4.164 124.591 120.500 -0.123 0.000 2.407 81 R HA 0.801 5.142 4.340 0.002 0.000 0.303 81 R C -1.396 174.844 176.300 -0.100 0.000 0.981 81 R CA -0.331 55.703 56.100 -0.109 0.000 0.905 81 R CB 1.454 31.695 30.300 -0.098 0.000 1.099 81 R HN 0.617 nan 8.270 nan 0.000 0.459 82 V N 4.861 124.715 119.914 -0.099 0.000 2.443 82 V HA 0.328 4.449 4.120 0.002 0.000 0.293 82 V C -0.588 175.452 176.094 -0.091 0.000 1.021 82 V CA -0.847 61.383 62.300 -0.118 0.000 0.848 82 V CB 1.753 33.483 31.823 -0.156 0.000 0.998 82 V HN 0.738 nan 8.190 nan 0.000 0.424 83 K N 4.074 124.418 120.400 -0.093 0.000 2.156 83 K HA 0.639 4.960 4.320 0.002 0.000 0.271 83 K C -0.807 175.772 176.600 -0.035 0.000 0.995 83 K CA -0.695 55.553 56.287 -0.065 0.000 0.890 83 K CB 1.163 33.613 32.500 -0.083 0.000 1.073 83 K HN 0.759 nan 8.250 nan 0.000 0.454 84 H N 2.193 121.189 119.070 -0.123 0.000 3.155 84 H HA 0.012 4.569 4.556 0.002 0.000 0.328 84 H C -0.339 174.968 175.328 -0.035 0.000 1.059 84 H CA -0.322 55.661 56.048 -0.108 0.000 1.378 84 H CB 1.362 31.049 29.762 -0.125 0.000 1.998 84 H HN 0.691 nan 8.280 nan 0.000 0.480 85 D N 2.223 122.418 120.400 -0.341 0.000 2.311 85 D HA -0.179 4.462 4.640 0.002 0.000 0.204 85 D C 1.663 177.988 176.300 0.042 0.000 1.000 85 D CA 2.056 55.969 54.000 -0.145 0.000 0.910 85 D CB 0.170 40.859 40.800 -0.184 0.000 0.900 85 D HN 0.579 nan 8.370 nan 0.000 0.463 86 S N -1.038 114.843 115.700 0.302 0.000 2.527 86 S HA 0.032 4.503 4.470 0.002 0.000 0.222 86 S C 0.936 175.636 174.600 0.167 0.000 0.985 86 S CA -0.039 58.330 58.200 0.282 0.000 0.921 86 S CB 0.145 63.565 63.200 0.368 0.000 0.772 86 S HN 0.095 nan 8.310 nan 0.000 0.529 87 M N 0.752 120.442 119.600 0.150 0.000 2.321 87 M HA 0.637 5.118 4.480 0.002 0.000 0.315 87 M C 1.142 177.471 176.300 0.049 0.000 1.052 87 M CA -0.410 54.937 55.300 0.078 0.000 0.936 87 M CB 1.994 34.630 32.600 0.059 0.000 1.639 87 M HN 0.059 nan 8.290 nan 0.000 0.433 88 A N 2.383 125.223 122.820 0.035 0.000 1.870 88 A HA -0.166 4.155 4.320 0.002 0.000 0.219 88 A C 0.555 178.149 177.584 0.016 0.000 1.224 88 A CA 2.034 54.084 52.037 0.023 0.000 0.650 88 A CB -0.493 18.518 19.000 0.020 0.000 0.836 88 A HN 0.856 nan 8.150 nan 0.000 0.454 89 E N -1.933 118.275 120.200 0.014 0.000 2.423 89 E HA 0.632 4.983 4.350 0.002 0.000 0.269 89 E C -2.834 173.768 176.600 0.002 0.000 0.948 89 E CA -2.744 53.660 56.400 0.006 0.000 0.802 89 E CB -0.779 28.924 29.700 0.006 0.000 1.339 89 E HN 0.047 nan 8.360 nan 0.000 0.445 90 P HA -0.040 nan 4.420 nan 0.000 0.271 90 P C -0.897 176.394 177.300 -0.016 0.000 1.212 90 P CA 0.166 63.255 63.100 -0.020 0.000 0.788 90 P CB 0.359 32.043 31.700 -0.026 0.000 0.865 91 K N 0.362 120.744 120.400 -0.031 0.000 2.482 91 K HA 0.473 4.794 4.320 0.002 0.000 0.251 91 K C -1.356 175.215 176.600 -0.048 0.000 0.936 91 K CA -0.416 55.856 56.287 -0.025 0.000 0.791 91 K CB 1.258 33.742 32.500 -0.027 0.000 1.213 91 K HN 0.314 nan 8.250 nan 0.000 0.428 92 T N 2.280 116.808 114.554 -0.043 0.000 2.856 92 T HA 0.450 4.801 4.350 0.002 0.000 0.283 92 T C -1.143 173.505 174.700 -0.087 0.000 1.008 92 T CA -0.593 61.436 62.100 -0.118 0.000 0.997 92 T CB 1.621 70.376 68.868 -0.188 0.000 0.992 92 T HN 0.268 nan 8.240 nan 0.000 0.454 93 V N 3.448 123.279 119.914 -0.138 0.000 2.525 93 V HA 0.401 4.523 4.120 0.002 0.000 0.299 93 V C -1.219 174.835 176.094 -0.066 0.000 1.034 93 V CA -1.018 61.276 62.300 -0.010 0.000 0.863 93 V CB 1.122 32.970 31.823 0.041 0.000 0.999 93 V HN 0.830 nan 8.190 nan 0.000 0.423 94 Y N 2.252 122.611 120.300 0.098 0.000 2.301 94 Y HA 0.340 4.891 4.550 0.002 0.000 0.325 94 Y C 0.160 176.183 175.900 0.204 0.000 1.203 94 Y CA -0.075 58.110 58.100 0.142 0.000 1.255 94 Y CB 0.939 39.460 38.460 0.102 0.000 1.232 94 Y HN 0.764 nan 8.280 nan 0.000 0.501 95 W N 4.705 126.126 121.300 0.202 0.000 2.210 95 W HA 0.192 4.854 4.660 0.002 0.000 0.330 95 W C -0.807 175.819 176.519 0.178 0.000 1.334 95 W CA -0.506 56.928 57.345 0.147 0.000 1.227 95 W CB 0.466 29.982 29.460 0.093 0.000 1.178 95 W HN 0.405 nan 8.180 nan 0.000 0.560 96 D N 5.156 125.290 120.400 -0.443 0.000 2.549 96 D HA 0.220 4.861 4.640 0.002 0.000 0.251 96 D C 0.940 176.745 176.300 -0.825 0.000 1.153 96 D CA -0.478 53.207 54.000 -0.525 0.000 0.861 96 D CB 1.287 41.983 40.800 -0.173 0.000 1.207 96 D HN 0.616 nan 8.370 nan 0.000 0.543 97 R N 1.890 121.793 120.500 -0.995 0.000 2.159 97 R HA -0.091 4.250 4.340 0.002 0.000 0.237 97 R C 0.313 176.485 176.300 -0.214 0.000 1.131 97 R CA 0.996 56.707 56.100 -0.648 0.000 0.982 97 R CB 0.168 30.188 30.300 -0.466 0.000 0.868 97 R HN 0.364 nan 8.270 nan 0.000 0.453 98 D N -0.312 119.976 120.400 -0.186 0.000 2.325 98 D HA 0.155 4.796 4.640 0.002 0.000 0.225 98 D C 0.438 176.713 176.300 -0.042 0.000 1.096 98 D CA 0.610 54.562 54.000 -0.080 0.000 0.844 98 D CB 0.361 41.117 40.800 -0.074 0.000 0.925 98 D HN 0.189 nan 8.370 nan 0.000 0.513 99 M N 0.000 119.581 119.600 -0.031 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.312 55.300 0.020 0.000 0.988 99 M CB 0.000 32.608 32.600 0.013 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411