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 1s7x_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 0.000 176.219 176.117 0.171 0.000 1.063 1 I CA 0.000 61.355 61.300 0.092 0.000 1.566 1 I CB 0.000 38.028 38.000 0.046 0.000 1.214 2 Q N 4.274 124.183 119.800 0.182 0.000 2.395 2 Q HA 0.263 4.601 4.340 -0.004 0.000 0.271 2 Q C -1.184 174.951 176.000 0.225 0.000 1.026 2 Q CA 0.207 56.161 55.803 0.252 0.000 0.900 2 Q CB 0.495 29.356 28.738 0.205 0.000 1.266 2 Q HN 0.343 nan 8.270 nan 0.000 0.430 3 K N 1.045 121.620 120.400 0.291 0.000 2.463 3 K HA 0.272 4.590 4.320 -0.004 0.000 0.255 3 K C -0.439 176.274 176.600 0.188 0.000 0.942 3 K CA -0.458 55.954 56.287 0.207 0.000 0.814 3 K CB 1.973 34.592 32.500 0.199 0.000 1.122 3 K HN 0.543 nan 8.250 nan 0.000 0.425 4 T N 3.287 117.918 114.554 0.128 0.000 2.869 4 T HA 0.275 4.623 4.350 -0.004 0.000 0.295 4 T C -2.270 172.457 174.700 0.045 0.000 0.987 4 T CA -1.700 60.448 62.100 0.080 0.000 1.109 4 T CB 0.439 69.354 68.868 0.078 0.000 0.932 4 T HN 0.253 nan 8.240 nan 0.000 0.518 5 P HA 0.198 nan 4.420 nan 0.000 0.275 5 P C -0.879 176.430 177.300 0.015 0.000 1.227 5 P CA -0.367 62.736 63.100 0.004 0.000 0.781 5 P CB 0.579 32.163 31.700 -0.194 0.000 0.906 6 Q N 2.306 122.129 119.800 0.038 0.000 2.256 6 Q HA 0.546 4.884 4.340 -0.004 0.000 0.257 6 Q C -0.055 175.957 176.000 0.019 0.000 0.936 6 Q CA -0.457 55.362 55.803 0.026 0.000 0.903 6 Q CB 1.696 30.449 28.738 0.025 0.000 1.263 6 Q HN 0.475 nan 8.270 nan 0.000 0.440 7 I N 1.508 122.102 120.570 0.040 0.000 2.545 7 I HA 0.340 4.507 4.170 -0.004 0.000 0.292 7 I C -0.196 175.999 176.117 0.129 0.000 1.040 7 I CA -0.632 60.708 61.300 0.066 0.000 1.068 7 I CB 1.960 39.982 38.000 0.036 0.000 1.251 7 I HN 0.281 nan 8.210 nan 0.000 0.424 8 Q N 4.532 124.465 119.800 0.222 0.000 2.347 8 Q HA 0.667 5.005 4.340 -0.004 0.000 0.271 8 Q C -1.530 174.705 176.000 0.393 0.000 1.064 8 Q CA -0.871 55.122 55.803 0.317 0.000 0.800 8 Q CB 3.653 32.612 28.738 0.368 0.000 1.304 8 Q HN 0.379 nan 8.270 nan 0.000 0.438 9 V N 3.281 123.420 119.914 0.375 0.000 2.487 9 V HA 0.635 4.753 4.120 -0.004 0.000 0.298 9 V C -1.260 175.114 176.094 0.466 0.000 1.028 9 V CA -0.669 61.784 62.300 0.255 0.000 0.860 9 V CB 0.773 32.719 31.823 0.205 0.000 0.991 9 V HN 0.759 nan 8.190 nan 0.000 0.427 10 Y N 1.517 121.903 120.300 0.144 0.000 2.662 10 Y HA 0.719 5.266 4.550 -0.005 0.000 0.334 10 Y C -0.334 175.572 175.900 0.010 0.000 1.185 10 Y CA -1.294 56.947 58.100 0.235 0.000 1.074 10 Y CB 0.867 39.434 38.460 0.178 0.000 1.330 10 Y HN 0.548 nan 8.280 nan 0.000 0.458 11 S N 1.380 117.222 115.700 0.237 0.000 2.585 11 S HA 0.397 4.865 4.470 -0.004 0.000 0.277 11 S C 0.893 175.558 174.600 0.108 0.000 1.241 11 S CA -0.470 57.766 58.200 0.060 0.000 1.041 11 S CB 2.062 65.407 63.200 0.241 0.000 0.987 11 S HN 1.025 nan 8.310 nan 0.000 0.512 12 R N 0.964 121.424 120.500 -0.066 0.000 2.083 12 R HA -0.099 4.239 4.340 -0.004 0.000 0.237 12 R C 0.152 176.307 176.300 -0.241 0.000 1.137 12 R CA 1.369 57.346 56.100 -0.205 0.000 0.951 12 R CB -0.187 29.854 30.300 -0.433 0.000 0.851 12 R HN 0.780 nan 8.270 nan 0.000 0.434 13 H N -0.605 118.521 119.070 0.092 0.000 2.651 13 H HA 0.334 4.889 4.556 -0.000 0.000 0.353 13 H C -2.292 173.104 175.328 0.113 0.000 1.178 13 H CA -2.962 53.133 56.048 0.078 0.000 1.224 13 H CB 1.027 30.813 29.762 0.040 0.000 1.702 13 H HN 0.024 nan 8.280 nan 0.000 0.550 14 P HA -0.006 nan 4.420 nan 0.000 0.260 14 P C -2.361 175.047 177.300 0.181 0.000 1.185 14 P CA -0.608 62.600 63.100 0.179 0.000 0.763 14 P CB -0.215 31.557 31.700 0.120 0.000 0.776 15 P HA 0.182 nan 4.420 nan 0.000 0.281 15 P C -0.728 176.660 177.300 0.147 0.000 1.252 15 P CA 0.065 63.311 63.100 0.242 0.000 0.778 15 P CB 1.047 33.053 31.700 0.509 0.000 0.895 16 E N 2.153 122.398 120.200 0.075 0.000 2.241 16 E HA 0.253 4.600 4.350 -0.004 0.000 0.263 16 E C -0.506 176.106 176.600 0.020 0.000 0.882 16 E CA -0.951 55.476 56.400 0.045 0.000 0.769 16 E CB 1.073 30.784 29.700 0.019 0.000 1.185 16 E HN 0.333 nan 8.360 nan 0.000 0.415 17 N N 1.325 120.051 118.700 0.044 0.000 2.357 17 N HA 0.029 4.766 4.740 -0.004 0.000 0.257 17 N C 1.082 176.594 175.510 0.004 0.000 1.250 17 N CA 1.535 54.608 53.050 0.037 0.000 0.862 17 N CB 0.931 39.451 38.487 0.055 0.000 1.066 17 N HN 0.938 nan 8.380 nan 0.000 0.468 18 G N 1.188 109.979 108.800 -0.016 0.000 2.199 18 G HA2 -0.313 3.645 3.960 -0.004 0.000 0.254 18 G HA3 -0.313 3.645 3.960 -0.004 0.000 0.254 18 G C 0.196 175.066 174.900 -0.050 0.000 0.982 18 G CA 0.678 45.763 45.100 -0.024 0.000 0.632 18 G HN 0.708 nan 8.290 nan 0.000 0.529 19 K N 1.486 121.842 120.400 -0.074 0.000 2.265 19 K HA 0.617 4.935 4.320 -0.004 0.000 0.267 19 K C -2.456 174.054 176.600 -0.150 0.000 0.994 19 K CA -2.182 54.053 56.287 -0.086 0.000 0.860 19 K CB 1.641 34.104 32.500 -0.062 0.000 1.099 19 K HN -0.002 nan 8.250 nan 0.000 0.448 20 P HA 0.014 nan 4.420 nan 0.000 0.266 20 P C -1.019 176.195 177.300 -0.143 0.000 1.193 20 P CA -0.066 62.941 63.100 -0.155 0.000 0.770 20 P CB 0.533 32.190 31.700 -0.073 0.000 0.836 21 N N 1.251 119.843 118.700 -0.180 0.000 3.243 21 N HA 0.436 5.174 4.740 -0.004 0.000 0.280 21 N C -1.818 173.760 175.510 0.113 0.000 1.545 21 N CA -0.402 52.619 53.050 -0.048 0.000 0.854 21 N CB 1.281 39.627 38.487 -0.234 0.000 1.612 21 N HN 0.035 nan 8.380 nan 0.000 0.577 22 I N 2.060 122.740 120.570 0.182 0.000 2.465 22 I HA 0.389 4.557 4.170 -0.004 0.000 0.291 22 I C -0.595 175.526 176.117 0.006 0.000 1.014 22 I CA -0.639 60.743 61.300 0.137 0.000 1.093 22 I CB 1.486 39.506 38.000 0.034 0.000 1.267 22 I HN 0.424 nan 8.210 nan 0.000 0.431 23 L N 7.466 128.502 121.223 -0.311 0.000 2.282 23 L HA 0.492 4.830 4.340 -0.004 0.000 0.288 23 L C -0.361 176.207 176.870 -0.503 0.000 1.033 23 L CA 0.018 54.377 54.840 -0.801 0.000 0.807 23 L CB 0.711 41.834 42.059 -1.560 0.000 1.209 23 L HN 0.439 nan 8.230 nan 0.000 0.423 24 N N 3.225 121.567 118.700 -0.597 0.000 2.417 24 N HA 0.426 5.164 4.740 -0.004 0.000 0.300 24 N C -1.340 173.891 175.510 -0.465 0.000 1.102 24 N CA -0.332 52.384 53.050 -0.556 0.000 0.886 24 N CB 1.874 39.783 38.487 -0.963 0.000 1.203 24 N HN 0.633 nan 8.380 nan 0.000 0.496 25 c N 3.410 121.890 118.600 -0.201 0.000 2.407 25 c HA 0.403 4.971 4.570 -0.004 0.000 0.328 25 c C -1.119 173.051 174.090 0.133 0.000 1.137 25 c CA -0.765 55.539 56.329 -0.041 0.000 1.390 25 c CB -1.340 41.142 42.510 -0.046 0.000 1.989 25 c HN 0.650 nan 8.230 nan 0.000 0.432 26 Y N 5.834 126.197 120.300 0.105 0.000 2.353 26 Y HA 0.647 5.196 4.550 -0.003 0.000 0.340 26 Y C -0.548 175.460 175.900 0.180 0.000 0.972 26 Y CA -0.567 57.648 58.100 0.193 0.000 1.157 26 Y CB 1.179 39.839 38.460 0.333 0.000 1.157 26 Y HN 0.530 nan 8.280 nan 0.000 0.495 27 V N 6.770 126.685 119.914 0.003 0.000 2.378 27 V HA 0.517 4.634 4.120 -0.004 0.000 0.288 27 V C -0.046 176.087 176.094 0.065 0.000 1.016 27 V CA -0.414 61.885 62.300 -0.003 0.000 0.840 27 V CB 1.209 33.033 31.823 0.002 0.000 0.994 27 V HN 0.877 nan 8.190 nan 0.000 0.431 28 T N 1.136 115.694 114.554 0.006 0.000 2.888 28 T HA 0.635 4.983 4.350 -0.004 0.000 0.288 28 T C -0.083 174.719 174.700 0.169 0.000 1.063 28 T CA -0.584 61.531 62.100 0.025 0.000 1.010 28 T CB 1.768 70.486 68.868 -0.251 0.000 1.214 28 T HN 0.356 nan 8.240 nan 0.000 0.533 29 Q N -0.651 119.187 119.800 0.063 0.000 2.494 29 Q HA -0.111 4.226 4.340 -0.004 0.000 0.272 29 Q C -0.594 175.486 176.000 0.132 0.000 1.145 29 Q CA 0.986 56.825 55.803 0.058 0.000 0.943 29 Q CB -2.437 26.328 28.738 0.045 0.000 1.338 29 Q HN 0.730 nan 8.270 nan 0.000 0.492 30 F N -2.211 117.789 119.950 0.084 0.000 2.557 30 F HA 0.868 5.392 4.527 -0.004 0.000 0.336 30 F C -0.080 175.897 175.800 0.296 0.000 1.058 30 F CA -1.209 56.810 58.000 0.033 0.000 0.988 30 F CB 1.582 40.414 39.000 -0.281 0.000 1.275 30 F HN 0.073 nan 8.300 nan 0.000 0.488 31 H N 0.305 119.625 119.070 0.415 0.000 3.153 31 H HA 0.366 4.919 4.556 -0.004 0.000 0.323 31 H C -3.200 172.431 175.328 0.506 0.000 1.096 31 H CA -1.351 54.967 56.048 0.450 0.000 1.385 31 H CB 2.456 32.394 29.762 0.293 0.000 2.027 31 H HN 0.521 nan 8.280 nan 0.000 0.499 32 P HA 0.162 nan 4.420 nan 0.000 0.276 32 P C -2.291 174.997 177.300 -0.018 0.000 1.261 32 P CA -1.484 61.327 63.100 -0.482 0.000 0.800 32 P CB 0.824 32.324 31.700 -0.335 0.000 1.066 33 P HA -0.131 nan 4.420 nan 0.000 0.226 33 P C 0.750 178.053 177.300 0.004 0.000 1.153 33 P CA 1.236 64.024 63.100 -0.520 0.000 0.777 33 P CB -0.439 30.429 31.700 -1.386 0.000 0.794 34 H N 0.927 119.947 119.070 -0.083 0.000 3.004 34 H HA 0.274 4.828 4.556 -0.003 0.000 0.316 34 H C -0.470 174.864 175.328 0.011 0.000 1.014 34 H CA 0.425 56.440 56.048 -0.055 0.000 1.454 34 H CB -0.017 29.680 29.762 -0.109 0.000 1.472 34 H HN 0.024 nan 8.280 nan 0.000 0.571 35 I N 4.241 124.504 120.570 -0.512 0.000 2.918 35 I HA 0.187 4.355 4.170 -0.004 0.000 0.301 35 I C -1.300 174.566 176.117 -0.419 0.000 1.312 35 I CA -0.617 60.448 61.300 -0.392 0.000 1.007 35 I CB 2.409 40.145 38.000 -0.441 0.000 1.281 35 I HN 0.619 nan 8.210 nan 0.000 0.440 36 E N 6.714 126.740 120.200 -0.290 0.000 2.165 36 E HA 0.572 4.920 4.350 -0.004 0.000 0.266 36 E C -1.357 175.149 176.600 -0.157 0.000 0.889 36 E CA -0.534 55.746 56.400 -0.201 0.000 0.756 36 E CB 2.322 31.937 29.700 -0.142 0.000 1.131 36 E HN 0.356 nan 8.360 nan 0.000 0.411 37 I N 2.844 123.335 120.570 -0.132 0.000 2.466 37 I HA 0.247 4.415 4.170 -0.004 0.000 0.289 37 I C -0.401 175.666 176.117 -0.084 0.000 1.026 37 I CA -0.644 60.591 61.300 -0.108 0.000 1.078 37 I CB 1.659 39.599 38.000 -0.100 0.000 1.249 37 I HN 0.306 nan 8.210 nan 0.000 0.429 38 Q N 6.604 126.358 119.800 -0.077 0.000 2.356 38 Q HA 0.627 4.964 4.340 -0.004 0.000 0.270 38 Q C -1.108 174.850 176.000 -0.070 0.000 1.058 38 Q CA -0.894 54.868 55.803 -0.067 0.000 0.802 38 Q CB 3.408 32.111 28.738 -0.059 0.000 1.303 38 Q HN 0.537 nan 8.270 nan 0.000 0.444 39 M N 3.005 122.565 119.600 -0.067 0.000 2.318 39 M HA 0.531 5.009 4.480 -0.004 0.000 0.347 39 M C -0.753 175.523 176.300 -0.040 0.000 1.175 39 M CA -0.518 54.743 55.300 -0.066 0.000 1.075 39 M CB 0.916 33.463 32.600 -0.088 0.000 1.614 39 M HN 0.439 nan 8.290 nan 0.000 0.456 40 L N 2.149 123.358 121.223 -0.024 0.000 2.381 40 L HA 0.593 4.930 4.340 -0.004 0.000 0.268 40 L C -0.425 176.443 176.870 -0.003 0.000 0.997 40 L CA -0.739 54.090 54.840 -0.019 0.000 0.818 40 L CB 2.223 44.257 42.059 -0.043 0.000 1.310 40 L HN 0.641 nan 8.230 nan 0.000 0.416 41 K N 2.932 123.302 120.400 -0.049 0.000 2.394 41 K HA 0.313 4.630 4.320 -0.004 0.000 0.260 41 K C -0.484 176.028 176.600 -0.147 0.000 0.967 41 K CA -0.484 55.678 56.287 -0.208 0.000 0.855 41 K CB 0.783 33.188 32.500 -0.158 0.000 1.101 41 K HN 0.675 nan 8.250 nan 0.000 0.433 42 N N 3.151 121.757 118.700 -0.157 0.000 2.721 42 N HA -0.220 4.517 4.740 -0.004 0.000 0.249 42 N C 0.572 176.073 175.510 -0.015 0.000 1.072 42 N CA 1.520 54.532 53.050 -0.063 0.000 0.710 42 N CB -1.412 37.034 38.487 -0.069 0.000 0.993 42 N HN 1.104 nan 8.380 nan 0.000 0.547 43 G N -1.252 107.550 108.800 0.003 0.000 2.234 43 G HA2 -0.378 3.580 3.960 -0.004 0.000 0.260 43 G HA3 -0.378 3.580 3.960 -0.004 0.000 0.260 43 G C 0.034 174.930 174.900 -0.007 0.000 0.987 43 G CA 0.848 45.956 45.100 0.014 0.000 0.625 43 G HN 0.666 nan 8.290 nan 0.000 0.532 44 K N 1.017 121.407 120.400 -0.017 0.000 2.159 44 K HA 0.464 4.782 4.320 -0.004 0.000 0.266 44 K C 0.616 177.205 176.600 -0.018 0.000 0.975 44 K CA -0.836 55.441 56.287 -0.016 0.000 0.865 44 K CB 0.659 33.151 32.500 -0.013 0.000 1.087 44 K HN 0.097 nan 8.250 nan 0.000 0.446 45 K N 4.935 125.324 120.400 -0.019 0.000 2.491 45 K HA -0.043 4.275 4.320 -0.004 0.000 0.279 45 K C -0.455 176.137 176.600 -0.013 0.000 1.026 45 K CA 0.230 56.505 56.287 -0.021 0.000 1.070 45 K CB 0.185 32.672 32.500 -0.023 0.000 0.887 45 K HN 0.545 nan 8.250 nan 0.000 0.481 46 I N 8.764 129.327 120.570 -0.012 0.000 2.379 46 I HA 0.040 4.208 4.170 -0.004 0.000 0.290 46 I C -1.005 175.101 176.117 -0.018 0.000 1.063 46 I CA -1.698 59.601 61.300 -0.003 0.000 1.351 46 I CB 1.123 39.127 38.000 0.007 0.000 1.410 46 I HN 0.613 nan 8.210 nan 0.000 0.505 47 P HA -0.113 nan 4.420 nan 0.000 0.223 47 P C 0.413 177.695 177.300 -0.030 0.000 1.151 47 P CA 1.167 64.255 63.100 -0.020 0.000 0.787 47 P CB 0.235 31.928 31.700 -0.012 0.000 0.788 48 K N 0.112 120.489 120.400 -0.038 0.000 2.961 48 K HA 0.306 4.624 4.320 -0.004 0.000 0.187 48 K C -0.927 175.621 176.600 -0.088 0.000 1.110 48 K CA -0.366 55.890 56.287 -0.052 0.000 0.968 48 K CB 0.775 33.250 32.500 -0.042 0.000 1.287 48 K HN -0.172 nan 8.250 nan 0.000 0.578 49 V N 2.425 122.283 119.914 -0.093 0.000 2.488 49 V HA 0.086 4.204 4.120 -0.004 0.000 0.277 49 V C 0.405 176.405 176.094 -0.156 0.000 1.046 49 V CA -0.516 61.702 62.300 -0.136 0.000 0.986 49 V CB 1.041 32.800 31.823 -0.107 0.000 0.989 49 V HN 0.405 nan 8.190 nan 0.000 0.475 50 E N 4.188 124.223 120.200 -0.275 0.000 2.338 50 E HA 0.306 4.654 4.350 -0.004 0.000 0.272 50 E C -0.531 176.009 176.600 -0.101 0.000 1.029 50 E CA -0.394 55.860 56.400 -0.243 0.000 0.872 50 E CB 1.326 30.716 29.700 -0.517 0.000 1.015 50 E HN 0.426 nan 8.360 nan 0.000 0.417 51 M N 2.019 121.611 119.600 -0.014 0.000 2.190 51 M HA 0.120 4.598 4.480 -0.004 0.000 0.312 51 M C -0.312 176.029 176.300 0.070 0.000 0.990 51 M CA -0.546 54.774 55.300 0.033 0.000 0.927 51 M CB 1.476 34.079 32.600 0.005 0.000 1.571 51 M HN 0.447 nan 8.290 nan 0.000 0.427 52 S N 2.415 118.180 115.700 0.108 0.000 2.596 52 S HA 0.341 4.809 4.470 -0.004 0.000 0.260 52 S C -0.078 174.561 174.600 0.065 0.000 1.336 52 S CA -0.577 57.682 58.200 0.098 0.000 0.993 52 S CB 0.392 63.666 63.200 0.124 0.000 0.923 52 S HN 0.667 nan 8.310 nan 0.000 0.567 53 D N 1.047 121.474 120.400 0.046 0.000 2.360 53 D HA 0.255 4.893 4.640 -0.004 0.000 0.242 53 D C 0.371 176.677 176.300 0.010 0.000 1.184 53 D CA -0.108 53.909 54.000 0.028 0.000 0.930 53 D CB 0.455 41.269 40.800 0.023 0.000 1.161 53 D HN 0.778 nan 8.370 nan 0.000 0.447 54 M N -0.472 119.140 119.600 0.020 0.000 2.217 54 M HA 0.374 4.852 4.480 -0.004 0.000 0.352 54 M C -0.484 175.814 176.300 -0.003 0.000 1.376 54 M CA 0.437 55.755 55.300 0.029 0.000 1.107 54 M CB 0.688 33.321 32.600 0.055 0.000 1.723 54 M HN -0.084 nan 8.290 nan 0.000 0.461 55 S N 2.780 118.377 115.700 -0.172 0.000 2.661 55 S HA 0.914 5.382 4.470 -0.004 0.000 0.285 55 S C -1.060 173.374 174.600 -0.277 0.000 1.138 55 S CA -0.866 57.148 58.200 -0.310 0.000 0.855 55 S CB 1.548 64.401 63.200 -0.578 0.000 1.136 55 S HN 0.747 nan 8.310 nan 0.000 0.484 56 F N -0.870 118.947 119.950 -0.222 0.000 2.599 56 F HA 0.866 5.390 4.527 -0.004 0.000 0.311 56 F C -0.335 175.507 175.800 0.071 0.000 1.076 56 F CA -0.844 57.040 58.000 -0.193 0.000 0.937 56 F CB 0.724 39.365 39.000 -0.598 0.000 1.282 56 F HN 0.418 nan 8.300 nan 0.000 0.460 57 S N 0.717 116.591 115.700 0.290 0.000 2.681 57 S HA 0.234 4.702 4.470 -0.004 0.000 0.270 57 S C 0.854 175.449 174.600 -0.008 0.000 1.209 57 S CA -0.481 57.778 58.200 0.098 0.000 0.988 57 S CB 1.300 64.512 63.200 0.020 0.000 1.006 57 S HN 0.811 nan 8.310 nan 0.000 0.558 58 K N 0.603 120.921 120.400 -0.137 0.000 2.442 58 K HA -0.097 4.221 4.320 -0.004 0.000 0.198 58 K C 0.461 176.805 176.600 -0.427 0.000 1.042 58 K CA 1.502 57.619 56.287 -0.283 0.000 0.958 58 K CB -0.329 32.035 32.500 -0.226 0.000 0.766 58 K HN 0.552 nan 8.250 nan 0.000 0.474 59 D N -1.028 119.216 120.400 -0.259 0.000 2.328 59 D HA -0.093 4.544 4.640 -0.004 0.000 0.221 59 D C -0.181 176.062 176.300 -0.094 0.000 1.072 59 D CA -0.242 53.628 54.000 -0.217 0.000 0.850 59 D CB -0.450 40.305 40.800 -0.074 0.000 0.922 59 D HN 0.548 nan 8.370 nan 0.000 0.516 60 W N -0.145 121.132 121.300 -0.039 0.000 1.440 60 W HA -0.289 4.369 4.660 -0.004 0.000 0.242 60 W C 0.412 176.682 176.519 -0.415 0.000 0.991 60 W CA 0.440 57.637 57.345 -0.248 0.000 0.407 60 W CB -2.222 27.063 29.460 -0.292 0.000 1.999 60 W HN 0.195 nan 8.180 nan 0.000 1.219 61 S N 0.751 116.421 115.700 -0.050 0.000 2.601 61 S HA 0.654 5.121 4.470 -0.004 0.000 0.271 61 S C -0.278 174.166 174.600 -0.260 0.000 1.305 61 S CA -0.632 57.496 58.200 -0.120 0.000 1.022 61 S CB 0.983 64.178 63.200 -0.008 0.000 0.940 61 S HN 0.062 nan 8.310 nan 0.000 0.525 62 F N 1.451 121.241 119.950 -0.267 0.000 2.378 62 F HA 0.613 5.138 4.527 -0.004 0.000 0.325 62 F C 0.173 175.610 175.800 -0.606 0.000 1.097 62 F CA -0.526 57.173 58.000 -0.502 0.000 1.079 62 F CB 0.970 39.471 39.000 -0.831 0.000 1.240 62 F HN 0.782 nan 8.300 nan 0.000 0.519 63 Y N -0.292 119.916 120.300 -0.153 0.000 2.609 63 Y HA 0.805 5.353 4.550 -0.004 0.000 0.336 63 Y C -1.872 174.156 175.900 0.213 0.000 1.129 63 Y CA -1.717 56.397 58.100 0.024 0.000 1.040 63 Y CB 1.260 39.694 38.460 -0.043 0.000 1.310 63 Y HN 0.390 nan 8.280 nan 0.000 0.460 64 I N 3.190 123.999 120.570 0.398 0.000 2.752 64 I HA 0.297 4.465 4.170 -0.004 0.000 0.295 64 I C -1.717 174.616 176.117 0.361 0.000 1.219 64 I CA -0.732 60.749 61.300 0.301 0.000 1.030 64 I CB 2.416 40.570 38.000 0.255 0.000 1.259 64 I HN 0.707 nan 8.210 nan 0.000 0.423 65 L N 5.765 127.196 121.223 0.346 0.000 2.287 65 L HA 0.741 5.079 4.340 -0.004 0.000 0.287 65 L C -0.044 176.946 176.870 0.200 0.000 1.022 65 L CA -0.058 54.975 54.840 0.320 0.000 0.814 65 L CB 1.239 43.462 42.059 0.273 0.000 1.217 65 L HN 0.687 nan 8.230 nan 0.000 0.420 66 A N 4.924 127.830 122.820 0.144 0.000 2.312 66 A HA 0.784 5.102 4.320 -0.004 0.000 0.328 66 A C -0.918 176.721 177.584 0.092 0.000 1.158 66 A CA -0.379 51.708 52.037 0.083 0.000 0.821 66 A CB 0.507 19.512 19.000 0.008 0.000 1.170 66 A HN 0.916 nan 8.150 nan 0.000 0.490 67 H N -0.424 118.596 119.070 -0.085 0.000 3.008 67 H HA 0.836 5.389 4.556 -0.004 0.000 0.354 67 H C -1.597 173.661 175.328 -0.118 0.000 1.252 67 H CA -0.194 55.772 56.048 -0.137 0.000 1.117 67 H CB 1.517 31.200 29.762 -0.133 0.000 1.857 67 H HN 0.707 nan 8.280 nan 0.000 0.547 68 T N 0.157 114.604 114.554 -0.178 0.000 2.889 68 T HA 0.240 4.588 4.350 -0.004 0.000 0.315 68 T C -1.264 173.408 174.700 -0.047 0.000 1.291 68 T CA -0.700 61.293 62.100 -0.180 0.000 1.028 68 T CB 1.611 70.386 68.868 -0.155 0.000 1.235 68 T HN 0.663 nan 8.240 nan 0.000 0.491 69 E N 2.022 122.223 120.200 0.001 0.000 2.373 69 E HA 0.510 4.858 4.350 -0.004 0.000 0.267 69 E C -0.692 176.004 176.600 0.160 0.000 1.032 69 E CA -0.157 56.294 56.400 0.084 0.000 0.889 69 E CB 0.601 30.329 29.700 0.047 0.000 0.984 69 E HN 0.462 nan 8.360 nan 0.000 0.425 70 F N -1.652 118.206 119.950 -0.153 0.000 2.741 70 F HA 0.403 4.930 4.527 -0.002 0.000 0.311 70 F C -1.456 174.242 175.800 -0.171 0.000 1.149 70 F CA -1.139 56.745 58.000 -0.194 0.000 0.930 70 F CB 1.197 39.926 39.000 -0.451 0.000 1.312 70 F HN 0.087 nan 8.300 nan 0.000 0.450 71 T N 4.048 118.366 114.554 -0.393 0.000 2.912 71 T HA 0.453 4.801 4.350 -0.004 0.000 0.326 71 T C -2.896 171.580 174.700 -0.374 0.000 1.080 71 T CA -1.172 60.661 62.100 -0.445 0.000 1.000 71 T CB 1.191 69.974 68.868 -0.142 0.000 1.008 71 T HN 0.454 nan 8.240 nan 0.000 0.473 72 P HA 0.179 nan 4.420 nan 0.000 0.268 72 P C -0.003 177.371 177.300 0.123 0.000 1.204 72 P CA -0.042 63.025 63.100 -0.055 0.000 0.768 72 P CB 0.536 32.269 31.700 0.054 0.000 0.842 73 T N -1.822 112.897 114.554 0.274 0.000 2.910 73 T HA 0.286 4.634 4.350 -0.004 0.000 0.287 73 T C 1.014 175.832 174.700 0.196 0.000 1.050 73 T CA -0.618 61.594 62.100 0.186 0.000 1.011 73 T CB 1.616 70.579 68.868 0.157 0.000 1.195 73 T HN 0.348 nan 8.240 nan 0.000 0.540 74 E N -0.398 119.877 120.200 0.125 0.000 2.274 74 E HA -0.034 4.314 4.350 -0.004 0.000 0.194 74 E C 1.511 178.169 176.600 0.096 0.000 0.996 74 E CA 1.188 57.646 56.400 0.098 0.000 0.840 74 E CB -0.122 29.615 29.700 0.061 0.000 0.772 74 E HN 0.688 nan 8.360 nan 0.000 0.491 75 T N 0.018 114.634 114.554 0.103 0.000 3.056 75 T HA 0.042 4.390 4.350 -0.004 0.000 0.241 75 T C -0.233 174.514 174.700 0.077 0.000 1.006 75 T CA -0.079 62.065 62.100 0.073 0.000 1.115 75 T CB 0.148 69.047 68.868 0.052 0.000 0.939 75 T HN 0.102 nan 8.240 nan 0.000 0.462 76 D N 2.975 123.436 120.400 0.103 0.000 2.372 76 D HA 0.239 4.877 4.640 -0.004 0.000 0.243 76 D C 0.339 176.680 176.300 0.068 0.000 1.121 76 D CA 0.440 54.456 54.000 0.026 0.000 0.898 76 D CB 1.175 41.960 40.800 -0.025 0.000 1.202 76 D HN 0.345 nan 8.370 nan 0.000 0.428 77 T N -0.661 113.858 114.554 -0.057 0.000 2.829 77 T HA 0.564 4.912 4.350 -0.004 0.000 0.280 77 T C -0.778 173.878 174.700 -0.074 0.000 0.999 77 T CA -0.733 61.428 62.100 0.101 0.000 0.983 77 T CB 0.655 69.604 68.868 0.135 0.000 0.968 77 T HN 0.166 nan 8.240 nan 0.000 0.446 78 Y N 1.102 121.604 120.300 0.337 0.000 2.528 78 Y HA 0.817 5.365 4.550 -0.003 0.000 0.335 78 Y C 0.518 176.533 175.900 0.191 0.000 1.093 78 Y CA -0.754 57.456 58.100 0.185 0.000 1.134 78 Y CB 2.157 40.619 38.460 0.004 0.000 1.253 78 Y HN 1.194 nan 8.280 nan 0.000 0.478 79 A N 0.228 123.146 122.820 0.163 0.000 2.599 79 A HA 0.697 5.015 4.320 -0.004 0.000 0.290 79 A C -1.914 175.630 177.584 -0.067 0.000 1.101 79 A CA -0.745 51.280 52.037 -0.021 0.000 0.674 79 A CB 1.176 19.994 19.000 -0.304 0.000 1.277 79 A HN 0.836 nan 8.150 nan 0.000 0.419 80 c N 0.691 119.224 118.600 -0.110 0.000 2.482 80 c HA 0.855 5.423 4.570 -0.004 0.000 0.317 80 c C -0.417 173.604 174.090 -0.116 0.000 1.197 80 c CA -0.455 55.818 56.329 -0.094 0.000 1.432 80 c CB 0.829 43.302 42.510 -0.061 0.000 2.062 80 c HN 0.874 nan 8.230 nan 0.000 0.471 81 R N 4.706 125.144 120.500 -0.102 0.000 2.480 81 R HA 0.755 5.093 4.340 -0.004 0.000 0.306 81 R C -1.862 174.387 176.300 -0.085 0.000 0.958 81 R CA -0.327 55.715 56.100 -0.098 0.000 0.861 81 R CB 1.765 32.010 30.300 -0.091 0.000 1.171 81 R HN 0.639 nan 8.270 nan 0.000 0.445 82 V N 4.980 124.845 119.914 -0.082 0.000 2.448 82 V HA 0.383 4.500 4.120 -0.004 0.000 0.295 82 V C -0.265 175.787 176.094 -0.070 0.000 1.025 82 V CA -0.758 61.484 62.300 -0.096 0.000 0.859 82 V CB 1.826 33.579 31.823 -0.116 0.000 0.988 82 V HN 0.623 nan 8.190 nan 0.000 0.431 83 K N 4.176 124.532 120.400 -0.073 0.000 2.274 83 K HA 0.529 4.847 4.320 -0.004 0.000 0.262 83 K C -1.179 175.414 176.600 -0.013 0.000 0.961 83 K CA -0.567 55.697 56.287 -0.038 0.000 0.833 83 K CB 1.123 33.596 32.500 -0.045 0.000 1.102 83 K HN 0.860 nan 8.250 nan 0.000 0.436 84 H N 2.016 121.031 119.070 -0.092 0.000 3.037 84 H HA 0.112 4.666 4.556 -0.004 0.000 0.355 84 H C -0.456 174.866 175.328 -0.011 0.000 1.263 84 H CA -0.403 55.596 56.048 -0.082 0.000 1.129 84 H CB 2.088 31.764 29.762 -0.144 0.000 1.861 84 H HN 0.583 nan 8.280 nan 0.000 0.546 85 D N 1.185 121.241 120.400 -0.574 0.000 2.310 85 D HA -0.124 4.514 4.640 -0.004 0.000 0.212 85 D C 1.837 178.112 176.300 -0.042 0.000 0.965 85 D CA 1.435 55.286 54.000 -0.248 0.000 0.879 85 D CB 0.082 40.722 40.800 -0.266 0.000 0.921 85 D HN 0.530 nan 8.370 nan 0.000 0.510 86 S N -0.803 114.990 115.700 0.156 0.000 2.515 86 S HA -0.039 4.429 4.470 -0.004 0.000 0.231 86 S C 0.871 175.554 174.600 0.138 0.000 0.987 86 S CA 0.198 58.532 58.200 0.223 0.000 0.936 86 S CB -0.104 63.308 63.200 0.352 0.000 0.766 86 S HN 0.085 nan 8.310 nan 0.000 0.528 87 M N 0.549 120.216 119.600 0.113 0.000 2.321 87 M HA 0.601 5.079 4.480 -0.004 0.000 0.315 87 M C 0.913 177.236 176.300 0.038 0.000 1.052 87 M CA -0.353 54.988 55.300 0.068 0.000 0.936 87 M CB 2.119 34.757 32.600 0.064 0.000 1.639 87 M HN 0.070 nan 8.290 nan 0.000 0.433 88 A N 1.808 124.645 122.820 0.029 0.000 2.015 88 A HA 0.026 4.344 4.320 -0.004 0.000 0.219 88 A C 0.652 178.243 177.584 0.012 0.000 1.163 88 A CA 1.341 53.388 52.037 0.017 0.000 0.646 88 A CB 0.033 19.043 19.000 0.016 0.000 0.806 88 A HN 0.775 nan 8.150 nan 0.000 0.448 89 E N -0.910 119.299 120.200 0.015 0.000 2.369 89 E HA 0.433 4.780 4.350 -0.004 0.000 0.270 89 E C -2.915 173.690 176.600 0.007 0.000 0.909 89 E CA -2.285 54.120 56.400 0.009 0.000 0.775 89 E CB 1.035 30.741 29.700 0.011 0.000 1.270 89 E HN -0.013 nan 8.360 nan 0.000 0.445 90 P HA 0.086 nan 4.420 nan 0.000 0.269 90 P C -0.702 176.590 177.300 -0.013 0.000 1.215 90 P CA 0.047 63.139 63.100 -0.013 0.000 0.780 90 P CB 0.582 32.269 31.700 -0.023 0.000 0.898 91 K N 1.167 121.553 120.400 -0.023 0.000 2.307 91 K HA 0.406 4.724 4.320 -0.004 0.000 0.263 91 K C -0.899 175.669 176.600 -0.052 0.000 0.973 91 K CA -0.345 55.928 56.287 -0.022 0.000 0.846 91 K CB 0.727 33.220 32.500 -0.012 0.000 1.100 91 K HN 0.333 nan 8.250 nan 0.000 0.438 92 T N 2.961 117.474 114.554 -0.068 0.000 2.795 92 T HA 0.319 4.667 4.350 -0.004 0.000 0.282 92 T C -0.937 173.677 174.700 -0.144 0.000 0.980 92 T CA -0.670 61.335 62.100 -0.158 0.000 1.012 92 T CB 1.246 69.972 68.868 -0.238 0.000 0.936 92 T HN 0.456 nan 8.240 nan 0.000 0.457 93 V N 3.281 123.102 119.914 -0.155 0.000 2.735 93 V HA 0.703 4.821 4.120 -0.004 0.000 0.310 93 V C -1.744 174.282 176.094 -0.112 0.000 1.061 93 V CA -0.916 61.342 62.300 -0.069 0.000 0.913 93 V CB 1.327 33.180 31.823 0.050 0.000 1.005 93 V HN 0.790 nan 8.190 nan 0.000 0.428 94 Y N 3.575 123.940 120.300 0.107 0.000 2.334 94 Y HA 0.457 5.004 4.550 -0.004 0.000 0.328 94 Y C -0.054 175.974 175.900 0.213 0.000 1.130 94 Y CA 0.006 58.193 58.100 0.145 0.000 1.163 94 Y CB 1.319 39.839 38.460 0.101 0.000 1.207 94 Y HN 0.907 nan 8.280 nan 0.000 0.471 95 W N 5.085 126.523 121.300 0.230 0.000 2.308 95 W HA 0.165 4.822 4.660 -0.006 0.000 0.324 95 W C -0.680 175.953 176.519 0.189 0.000 1.387 95 W CA -0.493 56.958 57.345 0.176 0.000 1.250 95 W CB 0.304 29.855 29.460 0.152 0.000 1.257 95 W HN 0.391 nan 8.180 nan 0.000 0.554 96 D N 5.870 126.096 120.400 -0.290 0.000 2.425 96 D HA 0.134 4.772 4.640 -0.004 0.000 0.240 96 D C 1.347 177.195 176.300 -0.753 0.000 1.080 96 D CA -0.511 53.218 54.000 -0.452 0.000 0.836 96 D CB 1.201 41.913 40.800 -0.148 0.000 1.125 96 D HN 0.675 nan 8.370 nan 0.000 0.525 97 R N 2.471 122.363 120.500 -1.013 0.000 2.237 97 R HA -0.043 4.295 4.340 -0.004 0.000 0.219 97 R C -0.101 176.086 176.300 -0.188 0.000 1.080 97 R CA 0.954 56.635 56.100 -0.698 0.000 0.995 97 R CB 0.123 30.055 30.300 -0.612 0.000 0.875 97 R HN 0.172 nan 8.270 nan 0.000 0.462 98 D N 0.906 121.206 120.400 -0.168 0.000 2.339 98 D HA 0.036 4.674 4.640 -0.004 0.000 0.217 98 D C 0.616 176.900 176.300 -0.026 0.000 1.050 98 D CA 0.647 54.608 54.000 -0.064 0.000 0.856 98 D CB 0.723 41.485 40.800 -0.064 0.000 0.922 98 D HN 0.242 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.590 119.600 -0.017 0.000 2.572 99 M HA 0.000 4.478 4.480 -0.004 0.000 0.227 99 M CA 0.000 55.314 55.300 0.023 0.000 0.988 99 M CB 0.000 32.604 32.600 0.007 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411