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 3buy_1_B 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 0.000 176.252 176.117 0.226 0.000 1.063 1 I CA 0.000 61.374 61.300 0.123 0.000 1.566 1 I CB 0.000 38.050 38.000 0.083 0.000 1.214 2 Q N 4.159 124.075 119.800 0.193 0.000 2.394 2 Q HA 0.664 5.013 4.340 0.014 0.000 0.273 2 Q C -0.804 175.336 176.000 0.233 0.000 1.089 2 Q CA -0.974 54.983 55.803 0.256 0.000 0.812 2 Q CB 3.689 32.548 28.738 0.200 0.000 1.353 2 Q HN 0.324 nan 8.270 nan 0.000 0.438 3 K N 1.253 121.830 120.400 0.296 0.000 2.345 3 K HA 0.402 4.730 4.320 0.014 0.000 0.255 3 K C -0.920 175.792 176.600 0.187 0.000 0.934 3 K CA -0.552 55.866 56.287 0.218 0.000 0.801 3 K CB 1.983 34.613 32.500 0.216 0.000 1.137 3 K HN 0.481 nan 8.250 nan 0.000 0.424 4 T N 5.057 119.685 114.554 0.123 0.000 2.901 4 T HA 0.122 4.481 4.350 0.014 0.000 0.301 4 T C -2.125 172.601 174.700 0.042 0.000 1.012 4 T CA -0.988 61.153 62.100 0.069 0.000 1.135 4 T CB 0.339 69.246 68.868 0.064 0.000 0.936 4 T HN 0.361 nan 8.240 nan 0.000 0.539 5 P HA 0.170 nan 4.420 nan 0.000 0.275 5 P C -0.653 176.662 177.300 0.026 0.000 1.227 5 P CA -0.478 62.634 63.100 0.019 0.000 0.781 5 P CB 0.738 32.342 31.700 -0.160 0.000 0.906 6 Q N 1.527 121.356 119.800 0.048 0.000 2.230 6 Q HA 0.591 4.939 4.340 0.014 0.000 0.248 6 Q C -0.285 175.728 176.000 0.022 0.000 0.915 6 Q CA -0.541 55.279 55.803 0.028 0.000 0.900 6 Q CB 1.243 29.993 28.738 0.020 0.000 1.229 6 Q HN 0.437 nan 8.270 nan 0.000 0.439 7 I N 1.647 122.241 120.570 0.039 0.000 2.533 7 I HA 0.275 4.454 4.170 0.014 0.000 0.290 7 I C -0.714 175.474 176.117 0.118 0.000 1.056 7 I CA -0.634 60.704 61.300 0.063 0.000 1.057 7 I CB 1.944 39.967 38.000 0.037 0.000 1.240 7 I HN 0.390 nan 8.210 nan 0.000 0.423 8 Q N 5.257 125.178 119.800 0.202 0.000 2.321 8 Q HA 0.586 4.935 4.340 0.014 0.000 0.270 8 Q C -1.373 174.859 176.000 0.387 0.000 1.032 8 Q CA -0.753 55.231 55.803 0.303 0.000 0.784 8 Q CB 3.522 32.475 28.738 0.358 0.000 1.264 8 Q HN 0.390 nan 8.270 nan 0.000 0.448 9 V N 4.258 124.377 119.914 0.343 0.000 2.409 9 V HA 0.587 4.715 4.120 0.014 0.000 0.291 9 V C -1.123 175.248 176.094 0.461 0.000 1.020 9 V CA -0.629 61.827 62.300 0.261 0.000 0.848 9 V CB 0.573 32.510 31.823 0.190 0.000 0.990 9 V HN 0.723 nan 8.190 nan 0.000 0.430 10 Y N 1.765 122.154 120.300 0.147 0.000 2.604 10 Y HA 0.703 5.258 4.550 0.008 0.000 0.331 10 Y C -0.203 175.666 175.900 -0.051 0.000 1.158 10 Y CA -1.239 56.983 58.100 0.203 0.000 1.056 10 Y CB 0.775 39.327 38.460 0.154 0.000 1.330 10 Y HN 0.570 nan 8.280 nan 0.000 0.457 11 S N 1.754 117.526 115.700 0.120 0.000 2.603 11 S HA 0.338 4.816 4.470 0.014 0.000 0.268 11 S C 0.952 175.607 174.600 0.092 0.000 1.317 11 S CA -0.279 57.918 58.200 -0.004 0.000 1.012 11 S CB 1.805 65.138 63.200 0.222 0.000 0.926 11 S HN 1.026 nan 8.310 nan 0.000 0.539 12 R N 0.468 120.944 120.500 -0.040 0.000 2.073 12 R HA 0.002 4.350 4.340 0.014 0.000 0.229 12 R C -0.054 176.058 176.300 -0.312 0.000 1.120 12 R CA 1.116 57.093 56.100 -0.205 0.000 0.967 12 R CB -0.190 29.876 30.300 -0.390 0.000 0.862 12 R HN 0.858 nan 8.270 nan 0.000 0.436 13 H N -0.902 118.225 119.070 0.094 0.000 2.710 13 H HA 0.362 4.913 4.556 -0.009 0.000 0.361 13 H C -2.416 172.980 175.328 0.114 0.000 1.175 13 H CA -2.528 53.567 56.048 0.078 0.000 1.206 13 H CB 1.303 31.087 29.762 0.036 0.000 1.750 13 H HN -0.002 nan 8.280 nan 0.000 0.553 14 P HA 0.020 nan 4.420 nan 0.000 0.262 14 P C -2.472 174.936 177.300 0.179 0.000 1.199 14 P CA -0.760 62.449 63.100 0.182 0.000 0.763 14 P CB -0.171 31.604 31.700 0.126 0.000 0.790 15 P HA 0.249 nan 4.420 nan 0.000 0.281 15 P C -0.610 176.780 177.300 0.151 0.000 1.252 15 P CA 0.074 63.314 63.100 0.233 0.000 0.778 15 P CB 0.895 32.893 31.700 0.497 0.000 0.895 16 E N 1.870 122.116 120.200 0.077 0.000 2.272 16 E HA 0.269 4.627 4.350 0.014 0.000 0.269 16 E C -0.709 175.907 176.600 0.026 0.000 0.877 16 E CA -0.861 55.570 56.400 0.051 0.000 0.755 16 E CB 1.612 31.326 29.700 0.022 0.000 1.192 16 E HN 0.401 nan 8.360 nan 0.000 0.422 17 N N 0.521 119.248 118.700 0.046 0.000 2.492 17 N HA 0.259 5.007 4.740 0.014 0.000 0.260 17 N C 0.920 176.432 175.510 0.004 0.000 1.215 17 N CA 0.897 53.971 53.050 0.040 0.000 0.923 17 N CB 0.663 39.190 38.487 0.065 0.000 1.092 17 N HN 0.795 nan 8.380 nan 0.000 0.448 18 G N 0.698 109.490 108.800 -0.012 0.000 2.199 18 G HA2 -0.321 3.648 3.960 0.014 0.000 0.254 18 G HA3 -0.321 3.648 3.960 0.014 0.000 0.254 18 G C -0.184 174.682 174.900 -0.057 0.000 0.982 18 G CA 0.091 45.176 45.100 -0.024 0.000 0.632 18 G HN 0.518 nan 8.290 nan 0.000 0.529 19 K N 1.424 121.772 120.400 -0.086 0.000 2.235 19 K HA 0.532 4.860 4.320 0.014 0.000 0.266 19 K C -2.600 173.889 176.600 -0.186 0.000 0.980 19 K CA -2.069 54.154 56.287 -0.108 0.000 0.849 19 K CB 2.035 34.484 32.500 -0.084 0.000 1.098 19 K HN 0.007 nan 8.250 nan 0.000 0.445 20 P HA 0.045 nan 4.420 nan 0.000 0.269 20 P C -0.737 176.432 177.300 -0.218 0.000 1.209 20 P CA -0.126 62.845 63.100 -0.214 0.000 0.776 20 P CB 0.578 32.206 31.700 -0.120 0.000 0.876 21 N N 1.312 119.847 118.700 -0.276 0.000 3.364 21 N HA 0.479 5.227 4.740 0.014 0.000 0.294 21 N C -1.759 173.797 175.510 0.077 0.000 1.562 21 N CA -0.499 52.493 53.050 -0.097 0.000 0.862 21 N CB 0.952 39.310 38.487 -0.214 0.000 1.691 21 N HN 0.096 nan 8.380 nan 0.000 0.572 22 I N 1.554 122.266 120.570 0.236 0.000 2.466 22 I HA 0.357 4.535 4.170 0.014 0.000 0.289 22 I C -0.692 175.446 176.117 0.034 0.000 1.026 22 I CA -0.687 60.722 61.300 0.182 0.000 1.078 22 I CB 2.002 40.039 38.000 0.063 0.000 1.249 22 I HN 0.346 nan 8.210 nan 0.000 0.429 23 L N 7.926 128.993 121.223 -0.261 0.000 2.265 23 L HA 0.484 4.832 4.340 0.014 0.000 0.288 23 L C -0.399 176.172 176.870 -0.497 0.000 1.058 23 L CA 0.271 54.616 54.840 -0.826 0.000 0.809 23 L CB 0.196 41.421 42.059 -1.389 0.000 1.179 23 L HN 0.515 nan 8.230 nan 0.000 0.429 24 N N 3.431 121.760 118.700 -0.619 0.000 2.472 24 N HA 0.441 5.189 4.740 0.014 0.000 0.289 24 N C -1.367 173.852 175.510 -0.484 0.000 1.156 24 N CA -0.377 52.323 53.050 -0.584 0.000 0.940 24 N CB 1.861 39.759 38.487 -0.981 0.000 1.200 24 N HN 0.614 nan 8.380 nan 0.000 0.511 25 c N 2.807 121.281 118.600 -0.210 0.000 3.078 25 c HA 0.272 4.850 4.570 0.014 0.000 0.320 25 c C -1.118 173.067 174.090 0.159 0.000 1.039 25 c CA -0.730 55.580 56.329 -0.031 0.000 1.386 25 c CB -1.422 41.063 42.510 -0.041 0.000 1.836 25 c HN 0.648 nan 8.230 nan 0.000 0.514 26 Y N 5.408 125.786 120.300 0.130 0.000 2.504 26 Y HA 0.564 5.127 4.550 0.022 0.000 0.351 26 Y C -0.196 175.814 175.900 0.183 0.000 0.988 26 Y CA -0.100 58.120 58.100 0.200 0.000 1.239 26 Y CB 0.767 39.407 38.460 0.301 0.000 1.128 26 Y HN 0.500 nan 8.280 nan 0.000 0.525 27 V N 6.852 126.814 119.914 0.080 0.000 2.394 27 V HA 0.548 4.677 4.120 0.014 0.000 0.282 27 V C 0.043 176.196 176.094 0.098 0.000 1.031 27 V CA -0.311 62.024 62.300 0.058 0.000 0.881 27 V CB 1.253 33.114 31.823 0.064 0.000 0.982 27 V HN 0.863 nan 8.190 nan 0.000 0.451 28 T N 1.085 115.673 114.554 0.057 0.000 2.838 28 T HA 0.518 4.877 4.350 0.014 0.000 0.292 28 T C -0.425 174.357 174.700 0.137 0.000 1.113 28 T CA -0.692 61.416 62.100 0.013 0.000 1.008 28 T CB 1.871 70.561 68.868 -0.296 0.000 1.259 28 T HN 0.415 nan 8.240 nan 0.000 0.520 29 Q N -0.147 119.674 119.800 0.034 0.000 2.468 29 Q HA -0.146 4.202 4.340 0.014 0.000 0.289 29 Q C -0.716 175.362 176.000 0.130 0.000 1.299 29 Q CA 0.706 56.539 55.803 0.050 0.000 0.838 29 Q CB -2.281 26.485 28.738 0.048 0.000 1.195 29 Q HN 0.791 nan 8.270 nan 0.000 0.456 30 F N -1.818 118.199 119.950 0.112 0.000 2.561 30 F HA 0.832 5.367 4.527 0.013 0.000 0.321 30 F C -0.309 175.696 175.800 0.341 0.000 1.065 30 F CA -1.436 56.604 58.000 0.067 0.000 0.934 30 F CB 1.678 40.530 39.000 -0.246 0.000 1.215 30 F HN 0.070 nan 8.300 nan 0.000 0.471 31 H N 0.915 120.271 119.070 0.477 0.000 3.123 31 H HA 0.499 5.063 4.556 0.014 0.000 0.346 31 H C -3.230 172.405 175.328 0.513 0.000 1.138 31 H CA -1.662 54.688 56.048 0.502 0.000 1.273 31 H CB 2.696 32.670 29.762 0.354 0.000 1.926 31 H HN 0.429 nan 8.280 nan 0.000 0.524 32 P HA 0.093 nan 4.420 nan 0.000 0.274 32 P C -2.141 175.142 177.300 -0.028 0.000 1.260 32 P CA -1.215 61.577 63.100 -0.513 0.000 0.793 32 P CB 0.579 32.048 31.700 -0.385 0.000 1.048 33 P HA -0.095 nan 4.420 nan 0.000 0.222 33 P C 0.236 177.523 177.300 -0.022 0.000 1.153 33 P CA 1.175 63.973 63.100 -0.503 0.000 0.798 33 P CB -0.272 30.759 31.700 -1.113 0.000 0.796 34 H N 0.559 119.548 119.070 -0.135 0.000 2.929 34 H HA 0.413 4.978 4.556 0.015 0.000 0.317 34 H C -0.314 174.965 175.328 -0.083 0.000 1.031 34 H CA 0.315 56.299 56.048 -0.108 0.000 1.466 34 H CB -0.272 29.404 29.762 -0.143 0.000 1.482 34 H HN -0.031 nan 8.280 nan 0.000 0.561 35 I N 3.986 124.205 120.570 -0.585 0.000 2.841 35 I HA 0.273 4.452 4.170 0.014 0.000 0.298 35 I C -1.400 174.424 176.117 -0.487 0.000 1.304 35 I CA -0.664 60.364 61.300 -0.452 0.000 1.019 35 I CB 1.915 39.627 38.000 -0.480 0.000 1.282 35 I HN 0.689 nan 8.210 nan 0.000 0.432 36 E N 7.408 127.411 120.200 -0.328 0.000 2.165 36 E HA 0.546 4.905 4.350 0.014 0.000 0.266 36 E C -1.358 175.147 176.600 -0.159 0.000 0.889 36 E CA -0.571 55.695 56.400 -0.223 0.000 0.756 36 E CB 2.651 32.258 29.700 -0.156 0.000 1.131 36 E HN 0.387 nan 8.360 nan 0.000 0.411 37 I N 2.317 122.808 120.570 -0.133 0.000 2.545 37 I HA 0.253 4.432 4.170 0.014 0.000 0.292 37 I C -0.465 175.602 176.117 -0.084 0.000 1.040 37 I CA -0.560 60.676 61.300 -0.107 0.000 1.068 37 I CB 1.833 39.774 38.000 -0.099 0.000 1.251 37 I HN 0.314 nan 8.210 nan 0.000 0.424 38 Q N 6.357 126.111 119.800 -0.078 0.000 2.331 38 Q HA 0.646 4.994 4.340 0.014 0.000 0.272 38 Q C -1.365 174.594 176.000 -0.069 0.000 1.062 38 Q CA -0.766 54.997 55.803 -0.067 0.000 0.806 38 Q CB 3.405 32.108 28.738 -0.058 0.000 1.312 38 Q HN 0.537 nan 8.270 nan 0.000 0.431 39 M N 3.197 122.761 119.600 -0.060 0.000 2.294 39 M HA 0.556 5.044 4.480 0.014 0.000 0.335 39 M C -1.192 175.097 176.300 -0.018 0.000 1.079 39 M CA -0.536 54.731 55.300 -0.054 0.000 0.982 39 M CB 1.409 33.964 32.600 -0.076 0.000 1.651 39 M HN 0.399 nan 8.290 nan 0.000 0.437 40 L N 2.410 123.634 121.223 0.001 0.000 2.370 40 L HA 0.628 4.976 4.340 0.014 0.000 0.266 40 L C -0.478 176.412 176.870 0.033 0.000 1.002 40 L CA -0.846 54.001 54.840 0.011 0.000 0.818 40 L CB 2.071 44.117 42.059 -0.021 0.000 1.325 40 L HN 0.598 nan 8.230 nan 0.000 0.418 41 K N 2.749 123.138 120.400 -0.018 0.000 2.449 41 K HA 0.289 4.617 4.320 0.014 0.000 0.257 41 K C -0.532 175.981 176.600 -0.145 0.000 0.989 41 K CA -0.407 55.762 56.287 -0.197 0.000 0.916 41 K CB 0.488 32.939 32.500 -0.083 0.000 1.136 41 K HN 0.699 nan 8.250 nan 0.000 0.439 42 N N 3.243 121.849 118.700 -0.156 0.000 2.735 42 N HA -0.203 4.546 4.740 0.014 0.000 0.248 42 N C 0.512 176.021 175.510 -0.003 0.000 1.083 42 N CA 1.458 54.474 53.050 -0.056 0.000 0.703 42 N CB -1.412 37.037 38.487 -0.064 0.000 1.005 42 N HN 1.094 nan 8.380 nan 0.000 0.550 43 G N -1.083 107.728 108.800 0.019 0.000 2.179 43 G HA2 -0.364 3.605 3.960 0.014 0.000 0.260 43 G HA3 -0.364 3.605 3.960 0.014 0.000 0.260 43 G C -0.031 174.871 174.900 0.004 0.000 0.977 43 G CA 0.832 45.947 45.100 0.025 0.000 0.641 43 G HN 0.669 nan 8.290 nan 0.000 0.533 44 K N 0.890 121.287 120.400 -0.004 0.000 2.182 44 K HA 0.508 4.836 4.320 0.014 0.000 0.262 44 K C 0.298 176.897 176.600 -0.001 0.000 0.957 44 K CA -0.864 55.421 56.287 -0.003 0.000 0.842 44 K CB 0.668 33.167 32.500 -0.001 0.000 1.099 44 K HN 0.136 nan 8.250 nan 0.000 0.438 45 K N 3.509 123.907 120.400 -0.003 0.000 2.484 45 K HA 0.036 4.364 4.320 0.014 0.000 0.280 45 K C -0.102 176.502 176.600 0.007 0.000 1.013 45 K CA 0.301 56.585 56.287 -0.005 0.000 1.029 45 K CB 0.245 32.738 32.500 -0.012 0.000 0.902 45 K HN 0.446 nan 8.250 nan 0.000 0.481 46 I N 6.254 126.833 120.570 0.013 0.000 2.441 46 I HA 0.114 4.292 4.170 0.014 0.000 0.287 46 I C -1.508 174.613 176.117 0.006 0.000 1.049 46 I CA -2.051 59.266 61.300 0.029 0.000 1.381 46 I CB 0.531 38.563 38.000 0.053 0.000 1.409 46 I HN 0.486 nan 8.210 nan 0.000 0.523 47 P HA 0.097 nan 4.420 nan 0.000 0.274 47 P C -0.945 176.347 177.300 -0.013 0.000 1.246 47 P CA -0.548 62.550 63.100 -0.002 0.000 0.795 47 P CB 0.449 32.152 31.700 0.005 0.000 1.006 48 K N -0.952 119.434 120.400 -0.023 0.000 3.974 48 K HA -0.088 4.241 4.320 0.014 0.000 0.280 48 K C -0.716 175.843 176.600 -0.068 0.000 0.949 48 K CA 0.050 56.315 56.287 -0.036 0.000 0.817 48 K CB -1.734 30.753 32.500 -0.021 0.000 1.535 48 K HN 0.187 nan 8.250 nan 0.000 0.444 49 V N 2.946 122.808 119.914 -0.087 0.000 2.320 49 V HA 0.044 4.173 4.120 0.014 0.000 0.265 49 V C 0.635 176.609 176.094 -0.200 0.000 1.048 49 V CA -0.311 61.906 62.300 -0.139 0.000 0.865 49 V CB 0.886 32.645 31.823 -0.107 0.000 1.043 49 V HN 0.281 nan 8.190 nan 0.000 0.474 50 E N 4.711 124.699 120.200 -0.353 0.000 2.290 50 E HA 0.223 4.581 4.350 0.014 0.000 0.277 50 E C -0.474 175.871 176.600 -0.426 0.000 1.035 50 E CA -0.503 55.659 56.400 -0.396 0.000 0.873 50 E CB 1.192 30.632 29.700 -0.434 0.000 1.029 50 E HN 0.400 nan 8.360 nan 0.000 0.419 51 M N 2.769 122.283 119.600 -0.144 0.000 2.069 51 M HA 0.056 4.545 4.480 0.014 0.000 0.349 51 M C 1.058 177.410 176.300 0.086 0.000 1.194 51 M CA 0.143 55.428 55.300 -0.024 0.000 1.081 51 M CB 1.158 33.756 32.600 -0.004 0.000 1.500 51 M HN 0.434 nan 8.290 nan 0.000 0.438 52 S N 2.360 118.179 115.700 0.199 0.000 2.348 52 S HA -0.060 4.418 4.470 0.014 0.000 0.221 52 S C -0.164 174.535 174.600 0.165 0.000 1.033 52 S CA 1.718 60.065 58.200 0.244 0.000 1.010 52 S CB -0.002 63.351 63.200 0.255 0.000 0.891 52 S HN 0.817 nan 8.310 nan 0.000 0.442 53 D N -0.461 120.042 120.400 0.172 0.000 2.614 53 D HA 0.219 4.868 4.640 0.014 0.000 0.203 53 D C -0.836 175.549 176.300 0.143 0.000 1.312 53 D CA -0.396 53.691 54.000 0.146 0.000 0.889 53 D CB -0.153 40.742 40.800 0.159 0.000 1.615 53 D HN 0.149 nan 8.370 nan 0.000 0.567 54 M N 1.949 121.615 119.600 0.109 0.000 2.217 54 M HA 0.569 5.057 4.480 0.014 0.000 0.352 54 M C -0.635 175.679 176.300 0.024 0.000 1.376 54 M CA 0.666 56.030 55.300 0.106 0.000 1.107 54 M CB 0.512 33.187 32.600 0.124 0.000 1.723 54 M HN 0.472 nan 8.290 nan 0.000 0.461 55 S N 3.739 119.344 115.700 -0.158 0.000 2.727 55 S HA 0.874 5.352 4.470 0.014 0.000 0.278 55 S C -1.702 172.556 174.600 -0.570 0.000 1.186 55 S CA -0.716 57.250 58.200 -0.391 0.000 0.836 55 S CB 0.748 63.593 63.200 -0.591 0.000 1.186 55 S HN 0.690 nan 8.310 nan 0.000 0.499 56 F N 0.435 120.000 119.950 -0.642 0.000 2.629 56 F HA 0.889 5.426 4.527 0.016 0.000 0.316 56 F C -0.070 175.616 175.800 -0.189 0.000 1.081 56 F CA -0.695 56.969 58.000 -0.560 0.000 0.954 56 F CB 0.959 39.488 39.000 -0.785 0.000 1.337 56 F HN 0.572 nan 8.300 nan 0.000 0.474 57 S N 0.489 116.264 115.700 0.125 0.000 2.718 57 S HA 0.437 4.916 4.470 0.014 0.000 0.292 57 S C 0.692 175.245 174.600 -0.079 0.000 1.125 57 S CA -0.470 57.773 58.200 0.071 0.000 1.013 57 S CB 1.444 64.712 63.200 0.114 0.000 1.192 57 S HN 0.773 nan 8.310 nan 0.000 0.535 58 K N 0.904 121.206 120.400 -0.162 0.000 2.152 58 K HA -0.090 4.239 4.320 0.014 0.000 0.206 58 K C 1.076 177.401 176.600 -0.457 0.000 1.048 58 K CA 1.786 57.893 56.287 -0.300 0.000 0.933 58 K CB -0.495 31.881 32.500 -0.206 0.000 0.721 58 K HN 0.796 nan 8.250 nan 0.000 0.447 59 D N -2.558 117.677 120.400 -0.275 0.000 2.328 59 D HA -0.087 4.561 4.640 0.014 0.000 0.226 59 D C -0.139 176.096 176.300 -0.107 0.000 1.066 59 D CA -0.007 53.860 54.000 -0.221 0.000 0.861 59 D CB -0.391 40.370 40.800 -0.065 0.000 0.912 59 D HN 0.412 nan 8.370 nan 0.000 0.521 60 W N -0.157 121.117 121.300 -0.042 0.000 1.440 60 W HA -0.288 4.381 4.660 0.016 0.000 0.242 60 W C 0.312 176.589 176.519 -0.404 0.000 0.991 60 W CA 0.408 57.603 57.345 -0.249 0.000 0.407 60 W CB -2.272 27.002 29.460 -0.310 0.000 1.999 60 W HN 0.198 nan 8.180 nan 0.000 1.219 61 S N 1.053 116.731 115.700 -0.037 0.000 2.548 61 S HA 0.585 5.063 4.470 0.014 0.000 0.277 61 S C -0.178 174.302 174.600 -0.200 0.000 1.315 61 S CA -0.604 57.553 58.200 -0.071 0.000 1.050 61 S CB 0.675 63.881 63.200 0.011 0.000 0.918 61 S HN 0.076 nan 8.310 nan 0.000 0.497 62 F N 2.286 122.026 119.950 -0.350 0.000 2.380 62 F HA 0.544 5.079 4.527 0.013 0.000 0.325 62 F C 0.399 175.709 175.800 -0.817 0.000 1.136 62 F CA -0.472 57.164 58.000 -0.606 0.000 1.171 62 F CB 0.694 39.213 39.000 -0.801 0.000 1.230 62 F HN 0.781 nan 8.300 nan 0.000 0.554 63 Y N 0.225 120.410 120.300 -0.191 0.000 2.615 63 Y HA 0.849 5.408 4.550 0.015 0.000 0.341 63 Y C -1.519 174.523 175.900 0.237 0.000 1.089 63 Y CA -1.766 56.324 58.100 -0.016 0.000 1.049 63 Y CB 1.690 40.118 38.460 -0.053 0.000 1.296 63 Y HN 0.599 nan 8.280 nan 0.000 0.470 64 I N 1.826 122.720 120.570 0.541 0.000 2.882 64 I HA 0.469 4.648 4.170 0.014 0.000 0.298 64 I C -2.307 174.071 176.117 0.434 0.000 1.462 64 I CA -1.069 60.491 61.300 0.434 0.000 1.000 64 I CB 2.348 40.551 38.000 0.338 0.000 1.340 64 I HN 0.801 nan 8.210 nan 0.000 0.462 65 L N 6.775 128.226 121.223 0.379 0.000 2.316 65 L HA 0.829 5.178 4.340 0.014 0.000 0.280 65 L C -0.542 176.480 176.870 0.252 0.000 1.006 65 L CA -0.031 55.013 54.840 0.340 0.000 0.836 65 L CB 1.214 43.455 42.059 0.303 0.000 1.221 65 L HN 0.624 nan 8.230 nan 0.000 0.418 66 A N 4.016 126.930 122.820 0.157 0.000 2.309 66 A HA 0.715 5.043 4.320 0.014 0.000 0.298 66 A C -1.001 176.612 177.584 0.048 0.000 1.165 66 A CA -0.147 51.918 52.037 0.046 0.000 0.821 66 A CB 0.036 19.025 19.000 -0.018 0.000 1.102 66 A HN 0.974 nan 8.150 nan 0.000 0.500 67 H N -1.182 117.845 119.070 -0.071 0.000 3.046 67 H HA 0.836 5.404 4.556 0.020 0.000 0.363 67 H C -0.649 174.628 175.328 -0.085 0.000 1.203 67 H CA -0.245 55.733 56.048 -0.116 0.000 1.169 67 H CB 1.571 31.267 29.762 -0.110 0.000 1.851 67 H HN 0.582 nan 8.280 nan 0.000 0.546 68 T N 0.350 114.874 114.554 -0.051 0.000 2.787 68 T HA 0.310 4.669 4.350 0.014 0.000 0.297 68 T C -1.195 173.526 174.700 0.036 0.000 1.221 68 T CA -0.886 61.190 62.100 -0.041 0.000 1.006 68 T CB 1.537 70.368 68.868 -0.062 0.000 1.328 68 T HN 0.751 nan 8.240 nan 0.000 0.509 69 E N 1.079 121.316 120.200 0.060 0.000 2.283 69 E HA 0.546 4.905 4.350 0.014 0.000 0.278 69 E C -0.987 175.707 176.600 0.157 0.000 1.027 69 E CA -0.449 56.012 56.400 0.101 0.000 0.843 69 E CB 0.825 30.559 29.700 0.057 0.000 1.062 69 E HN 0.427 nan 8.360 nan 0.000 0.401 70 F N -1.283 118.563 119.950 -0.174 0.000 2.613 70 F HA 0.489 5.022 4.527 0.010 0.000 0.310 70 F C -1.000 174.668 175.800 -0.221 0.000 1.085 70 F CA -1.213 56.640 58.000 -0.245 0.000 0.945 70 F CB 1.287 39.939 39.000 -0.581 0.000 1.298 70 F HN 0.064 nan 8.300 nan 0.000 0.455 71 T N 3.991 118.328 114.554 -0.361 0.000 2.874 71 T HA 0.420 4.778 4.350 0.014 0.000 0.321 71 T C -2.799 171.698 174.700 -0.339 0.000 1.075 71 T CA -1.229 60.635 62.100 -0.394 0.000 0.966 71 T CB 0.719 69.517 68.868 -0.116 0.000 1.001 71 T HN 0.332 nan 8.240 nan 0.000 0.476 72 P HA 0.142 nan 4.420 nan 0.000 0.262 72 P C 0.187 177.547 177.300 0.100 0.000 1.182 72 P CA 0.127 63.144 63.100 -0.138 0.000 0.761 72 P CB 0.396 32.015 31.700 -0.134 0.000 0.795 73 T N -1.532 113.191 114.554 0.282 0.000 2.742 73 T HA 0.313 4.671 4.350 0.014 0.000 0.282 73 T C 0.938 175.765 174.700 0.211 0.000 1.025 73 T CA -0.637 61.582 62.100 0.198 0.000 1.020 73 T CB 1.483 70.450 68.868 0.166 0.000 1.317 73 T HN 0.312 nan 8.240 nan 0.000 0.538 74 E N -0.072 120.209 120.200 0.136 0.000 2.107 74 E HA -0.089 4.269 4.350 0.014 0.000 0.191 74 E C 1.464 178.126 176.600 0.103 0.000 0.982 74 E CA 1.646 58.110 56.400 0.106 0.000 0.809 74 E CB -0.028 29.713 29.700 0.067 0.000 0.756 74 E HN 0.834 nan 8.360 nan 0.000 0.459 75 T N -1.939 112.674 114.554 0.099 0.000 3.040 75 T HA 0.150 4.509 4.350 0.014 0.000 0.266 75 T C -0.053 174.688 174.700 0.069 0.000 1.005 75 T CA -0.593 61.548 62.100 0.070 0.000 0.906 75 T CB 0.285 69.178 68.868 0.041 0.000 1.082 75 T HN -0.141 nan 8.240 nan 0.000 0.531 76 D N 3.433 123.902 120.400 0.115 0.000 2.255 76 D HA 0.403 5.051 4.640 0.014 0.000 0.249 76 D C 0.264 176.590 176.300 0.044 0.000 1.078 76 D CA 0.115 54.135 54.000 0.033 0.000 0.896 76 D CB 1.838 42.656 40.800 0.029 0.000 1.194 76 D HN 0.464 nan 8.370 nan 0.000 0.429 77 T N -0.817 113.658 114.554 -0.132 0.000 2.855 77 T HA 0.648 5.006 4.350 0.014 0.000 0.281 77 T C -0.778 173.792 174.700 -0.217 0.000 1.007 77 T CA -0.666 61.446 62.100 0.020 0.000 1.009 77 T CB 0.774 69.688 68.868 0.077 0.000 0.983 77 T HN 0.212 nan 8.240 nan 0.000 0.455 78 Y N 0.348 120.864 120.300 0.361 0.000 2.477 78 Y HA 0.740 5.301 4.550 0.018 0.000 0.347 78 Y C 0.193 176.212 175.900 0.200 0.000 0.981 78 Y CA -0.943 57.289 58.100 0.219 0.000 1.033 78 Y CB 2.466 40.981 38.460 0.092 0.000 1.245 78 Y HN 1.200 nan 8.280 nan 0.000 0.455 79 A N 0.688 123.590 122.820 0.137 0.000 2.609 79 A HA 0.719 5.047 4.320 0.014 0.000 0.291 79 A C -1.895 175.628 177.584 -0.101 0.000 1.096 79 A CA -0.747 51.233 52.037 -0.095 0.000 0.684 79 A CB 1.370 20.069 19.000 -0.501 0.000 1.282 79 A HN 0.831 nan 8.150 nan 0.000 0.412 80 c N 1.044 119.563 118.600 -0.135 0.000 2.344 80 c HA 0.751 5.329 4.570 0.014 0.000 0.326 80 c C 0.085 174.101 174.090 -0.124 0.000 1.201 80 c CA -0.473 55.793 56.329 -0.105 0.000 1.410 80 c CB -0.304 42.165 42.510 -0.068 0.000 2.070 80 c HN 0.901 nan 8.230 nan 0.000 0.445 81 R N 4.531 124.962 120.500 -0.115 0.000 2.254 81 R HA 0.723 5.072 4.340 0.014 0.000 0.318 81 R C -1.365 174.883 176.300 -0.087 0.000 1.031 81 R CA -0.184 55.855 56.100 -0.102 0.000 0.905 81 R CB 0.942 31.188 30.300 -0.091 0.000 1.050 81 R HN 0.608 nan 8.270 nan 0.000 0.456 82 V N 5.230 125.095 119.914 -0.082 0.000 2.444 82 V HA 0.320 4.448 4.120 0.014 0.000 0.294 82 V C -0.507 175.546 176.094 -0.068 0.000 1.022 82 V CA -0.750 61.495 62.300 -0.092 0.000 0.850 82 V CB 1.638 33.395 31.823 -0.110 0.000 0.992 82 V HN 0.732 nan 8.190 nan 0.000 0.426 83 K N 4.602 124.959 120.400 -0.072 0.000 2.206 83 K HA 0.576 4.905 4.320 0.014 0.000 0.264 83 K C -1.119 175.469 176.600 -0.020 0.000 0.967 83 K CA -0.523 55.739 56.287 -0.041 0.000 0.844 83 K CB 0.929 33.402 32.500 -0.046 0.000 1.099 83 K HN 0.899 nan 8.250 nan 0.000 0.441 84 H N 3.540 122.546 119.070 -0.106 0.000 3.129 84 H HA 0.043 4.608 4.556 0.015 0.000 0.342 84 H C -0.219 175.083 175.328 -0.045 0.000 1.092 84 H CA -0.373 55.608 56.048 -0.111 0.000 1.310 84 H CB 1.686 31.338 29.762 -0.183 0.000 1.932 84 H HN 0.853 nan 8.280 nan 0.000 0.507 85 D N 2.111 122.225 120.400 -0.477 0.000 2.339 85 D HA -0.258 4.391 4.640 0.014 0.000 0.189 85 D C 1.847 178.120 176.300 -0.046 0.000 1.022 85 D CA 2.639 56.482 54.000 -0.263 0.000 0.884 85 D CB -0.073 40.519 40.800 -0.347 0.000 0.916 85 D HN 0.645 nan 8.370 nan 0.000 0.453 86 S N -0.281 115.504 115.700 0.143 0.000 2.419 86 S HA -0.138 4.340 4.470 0.014 0.000 0.235 86 S C 1.189 175.866 174.600 0.129 0.000 1.019 86 S CA 0.579 58.904 58.200 0.209 0.000 0.982 86 S CB -0.123 63.275 63.200 0.330 0.000 0.789 86 S HN 0.193 nan 8.310 nan 0.000 0.490 87 M N 0.819 120.488 119.600 0.115 0.000 2.238 87 M HA 0.548 5.036 4.480 0.014 0.000 0.350 87 M C 1.053 177.374 176.300 0.035 0.000 1.138 87 M CA -0.220 55.119 55.300 0.065 0.000 1.040 87 M CB 1.831 34.465 32.600 0.057 0.000 1.639 87 M HN 0.195 nan 8.290 nan 0.000 0.451 88 A N 2.077 124.914 122.820 0.027 0.000 2.119 88 A HA -0.006 4.323 4.320 0.014 0.000 0.217 88 A C 0.541 178.132 177.584 0.011 0.000 1.153 88 A CA 1.138 53.184 52.037 0.016 0.000 0.692 88 A CB -0.132 18.878 19.000 0.016 0.000 0.799 88 A HN 0.772 nan 8.150 nan 0.000 0.458 89 E N -0.407 119.801 120.200 0.013 0.000 2.331 89 E HA 0.460 4.818 4.350 0.014 0.000 0.275 89 E C -3.448 173.155 176.600 0.005 0.000 0.895 89 E CA -2.733 53.672 56.400 0.008 0.000 0.753 89 E CB 0.268 29.974 29.700 0.011 0.000 1.216 89 E HN -0.099 nan 8.360 nan 0.000 0.434 90 P HA 0.066 nan 4.420 nan 0.000 0.262 90 P C -0.618 176.675 177.300 -0.012 0.000 1.182 90 P CA 0.299 63.391 63.100 -0.013 0.000 0.761 90 P CB 0.393 32.081 31.700 -0.019 0.000 0.795 91 K N 1.884 122.273 120.400 -0.020 0.000 2.156 91 K HA 0.465 4.794 4.320 0.014 0.000 0.271 91 K C -0.785 175.786 176.600 -0.049 0.000 0.995 91 K CA -0.359 55.916 56.287 -0.020 0.000 0.890 91 K CB 0.728 33.221 32.500 -0.011 0.000 1.073 91 K HN 0.289 nan 8.250 nan 0.000 0.454 92 T N 3.089 117.608 114.554 -0.059 0.000 2.847 92 T HA 0.316 4.674 4.350 0.014 0.000 0.291 92 T C -1.274 173.325 174.700 -0.167 0.000 0.998 92 T CA -0.603 61.407 62.100 -0.151 0.000 0.967 92 T CB 1.175 69.928 68.868 -0.192 0.000 0.954 92 T HN 0.292 nan 8.240 nan 0.000 0.441 93 V N 4.816 124.623 119.914 -0.180 0.000 2.384 93 V HA 0.419 4.548 4.120 0.014 0.000 0.287 93 V C -0.762 175.260 176.094 -0.119 0.000 1.020 93 V CA -1.029 61.229 62.300 -0.071 0.000 0.850 93 V CB 0.578 32.410 31.823 0.014 0.000 0.987 93 V HN 0.787 nan 8.190 nan 0.000 0.436 94 Y N 2.337 122.691 120.300 0.092 0.000 2.304 94 Y HA 0.267 4.825 4.550 0.013 0.000 0.327 94 Y C 0.182 176.196 175.900 0.190 0.000 1.209 94 Y CA -0.037 58.141 58.100 0.131 0.000 1.299 94 Y CB 0.777 39.292 38.460 0.091 0.000 1.249 94 Y HN 0.759 nan 8.280 nan 0.000 0.519 95 W N 4.592 126.022 121.300 0.217 0.000 2.303 95 W HA 0.223 4.891 4.660 0.012 0.000 0.318 95 W C -0.898 175.727 176.519 0.176 0.000 1.362 95 W CA -0.615 56.822 57.345 0.153 0.000 1.234 95 W CB 0.426 29.949 29.460 0.105 0.000 1.248 95 W HN 0.398 nan 8.180 nan 0.000 0.546 96 D N 5.293 125.390 120.400 -0.506 0.000 2.549 96 D HA 0.167 4.815 4.640 0.014 0.000 0.251 96 D C 1.145 176.952 176.300 -0.822 0.000 1.153 96 D CA -0.636 53.003 54.000 -0.601 0.000 0.861 96 D CB 1.248 41.921 40.800 -0.212 0.000 1.207 96 D HN 0.638 nan 8.370 nan 0.000 0.543 97 R N 1.962 121.865 120.500 -0.995 0.000 2.357 97 R HA 0.011 4.359 4.340 0.014 0.000 0.202 97 R C -0.504 175.697 176.300 -0.166 0.000 1.047 97 R CA 0.773 56.522 56.100 -0.586 0.000 1.034 97 R CB 0.103 30.127 30.300 -0.460 0.000 0.875 97 R HN 0.123 nan 8.270 nan 0.000 0.473 98 D N -0.096 120.207 120.400 -0.161 0.000 2.398 98 D HA 0.161 4.810 4.640 0.014 0.000 0.210 98 D C 0.302 176.586 176.300 -0.026 0.000 1.094 98 D CA 0.291 54.254 54.000 -0.061 0.000 0.839 98 D CB 0.397 41.160 40.800 -0.062 0.000 0.963 98 D HN 0.159 nan 8.370 nan 0.000 0.506 99 M N 0.000 119.587 119.600 -0.021 0.000 2.572 99 M HA 0.000 4.488 4.480 0.014 0.000 0.227 99 M CA 0.000 55.318 55.300 0.029 0.000 0.988 99 M CB 0.000 32.616 32.600 0.027 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411