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 1n3n_1_F 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 0.000 176.172 176.117 0.092 0.000 1.063 1 I CA 0.000 61.323 61.300 0.039 0.000 1.566 1 I CB 0.000 38.001 38.000 0.002 0.000 1.214 2 Q N 4.125 123.993 119.800 0.114 0.000 2.814 2 Q HA 0.659 4.999 4.340 -0.000 0.000 0.283 2 Q C -1.563 174.546 176.000 0.181 0.000 1.071 2 Q CA -1.133 54.792 55.803 0.204 0.000 0.849 2 Q CB 2.475 31.333 28.738 0.201 0.000 1.437 2 Q HN 0.353 nan 8.270 nan 0.000 0.492 3 K N 0.905 121.456 120.400 0.251 0.000 2.656 3 K HA 0.255 4.575 4.320 -0.000 0.000 0.253 3 K C -1.559 175.131 176.600 0.150 0.000 1.002 3 K CA -0.324 56.069 56.287 0.178 0.000 0.880 3 K CB 2.085 34.686 32.500 0.168 0.000 1.232 3 K HN 0.500 nan 8.250 nan 0.000 0.456 4 T N 5.462 120.076 114.554 0.101 0.000 2.793 4 T HA 0.064 4.414 4.350 -0.000 0.000 0.289 4 T C -2.083 172.631 174.700 0.024 0.000 0.956 4 T CA -0.640 61.492 62.100 0.052 0.000 1.177 4 T CB -0.046 68.854 68.868 0.054 0.000 0.897 4 T HN 0.286 nan 8.240 nan 0.000 0.533 5 P HA 0.030 nan 4.420 nan 0.000 0.264 5 P C -0.642 176.658 177.300 -0.000 0.000 1.193 5 P CA -0.320 62.760 63.100 -0.033 0.000 0.763 5 P CB 0.612 32.160 31.700 -0.252 0.000 0.810 6 Q N 3.159 122.981 119.800 0.036 0.000 2.331 6 Q HA 0.432 4.772 4.340 -0.000 0.000 0.257 6 Q C 0.367 176.387 176.000 0.033 0.000 0.957 6 Q CA -0.380 55.444 55.803 0.034 0.000 0.923 6 Q CB 0.983 29.745 28.738 0.040 0.000 1.212 6 Q HN 0.495 nan 8.270 nan 0.000 0.443 7 I N 1.214 121.810 120.570 0.044 0.000 2.566 7 I HA 0.348 4.518 4.170 -0.000 0.000 0.303 7 I C 0.314 176.515 176.117 0.139 0.000 0.983 7 I CA -0.649 60.691 61.300 0.067 0.000 1.235 7 I CB 1.149 39.171 38.000 0.036 0.000 1.386 7 I HN 0.280 nan 8.210 nan 0.000 0.494 8 Q N 3.451 123.383 119.800 0.220 0.000 2.268 8 Q HA 0.479 4.819 4.340 -0.000 0.000 0.266 8 Q C -1.731 174.490 176.000 0.368 0.000 1.006 8 Q CA -0.505 55.493 55.803 0.325 0.000 0.824 8 Q CB 3.330 32.322 28.738 0.422 0.000 1.306 8 Q HN 0.429 nan 8.270 nan 0.000 0.424 9 V N 3.800 123.915 119.914 0.335 0.000 2.513 9 V HA 0.700 4.820 4.120 -0.000 0.000 0.299 9 V C -1.104 175.207 176.094 0.361 0.000 1.035 9 V CA -0.589 61.825 62.300 0.189 0.000 0.889 9 V CB 1.137 33.068 31.823 0.180 0.000 0.988 9 V HN 0.757 nan 8.190 nan 0.000 0.440 10 Y N 0.921 121.240 120.300 0.033 0.000 2.638 10 Y HA 0.646 5.196 4.550 -0.000 0.000 0.334 10 Y C -0.316 175.494 175.900 -0.150 0.000 1.182 10 Y CA -1.205 56.950 58.100 0.092 0.000 1.102 10 Y CB 0.536 39.066 38.460 0.118 0.000 1.343 10 Y HN 0.612 nan 8.280 nan 0.000 0.463 11 S N 1.732 117.460 115.700 0.046 0.000 2.617 11 S HA 0.392 4.862 4.470 -0.000 0.000 0.269 11 S C 0.943 175.550 174.600 0.011 0.000 1.292 11 S CA -0.246 57.901 58.200 -0.088 0.000 1.010 11 S CB 2.039 65.346 63.200 0.178 0.000 0.944 11 S HN 1.050 nan 8.310 nan 0.000 0.536 12 R N 0.825 121.249 120.500 -0.126 0.000 2.061 12 R HA -0.035 4.305 4.340 -0.000 0.000 0.230 12 R C 0.313 176.467 176.300 -0.243 0.000 1.140 12 R CA 1.053 57.007 56.100 -0.244 0.000 0.940 12 R CB -0.324 29.675 30.300 -0.501 0.000 0.839 12 R HN 0.806 nan 8.270 nan 0.000 0.429 13 H N 0.108 119.223 119.070 0.075 0.000 2.508 13 H HA 0.309 4.865 4.556 -0.000 0.000 0.344 13 H C -2.199 173.195 175.328 0.109 0.000 1.192 13 H CA -2.745 53.347 56.048 0.073 0.000 1.290 13 H CB 0.548 30.338 29.762 0.047 0.000 1.571 13 H HN 0.126 nan 8.280 nan 0.000 0.555 14 P HA -0.013 nan 4.420 nan 0.000 0.262 14 P C -2.303 175.114 177.300 0.195 0.000 1.182 14 P CA -0.631 62.580 63.100 0.185 0.000 0.761 14 P CB -0.163 31.615 31.700 0.129 0.000 0.795 15 P HA 0.078 nan 4.420 nan 0.000 0.271 15 P C -0.604 176.782 177.300 0.143 0.000 1.220 15 P CA 0.365 63.615 63.100 0.251 0.000 0.768 15 P CB 0.808 32.799 31.700 0.486 0.000 0.848 16 E N 3.442 123.688 120.200 0.078 0.000 2.460 16 E HA 0.119 4.469 4.350 -0.000 0.000 0.249 16 E C -0.590 176.016 176.600 0.010 0.000 0.962 16 E CA -0.656 55.769 56.400 0.041 0.000 0.787 16 E CB 0.397 30.111 29.700 0.024 0.000 1.341 16 E HN 0.324 nan 8.360 nan 0.000 0.407 17 N N 2.288 121.004 118.700 0.027 0.000 2.131 17 N HA -0.118 4.622 4.740 -0.000 0.000 0.276 17 N C 0.978 176.483 175.510 -0.008 0.000 1.295 17 N CA 1.983 55.042 53.050 0.015 0.000 0.818 17 N CB 0.934 39.441 38.487 0.034 0.000 1.049 17 N HN 0.951 nan 8.380 nan 0.000 0.484 18 G N 1.571 110.353 108.800 -0.029 0.000 2.317 18 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.227 18 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.227 18 G C 0.227 175.101 174.900 -0.043 0.000 1.042 18 G CA 0.312 45.397 45.100 -0.026 0.000 0.623 18 G HN 0.644 nan 8.290 nan 0.000 0.509 19 K N 1.900 122.268 120.400 -0.053 0.000 2.143 19 K HA 0.557 4.877 4.320 -0.000 0.000 0.272 19 K C -2.194 174.349 176.600 -0.094 0.000 1.001 19 K CA -1.892 54.363 56.287 -0.054 0.000 0.915 19 K CB 1.417 33.896 32.500 -0.035 0.000 1.047 19 K HN 0.094 nan 8.250 nan 0.000 0.458 20 P HA 0.112 nan 4.420 nan 0.000 0.274 20 P C -0.728 176.550 177.300 -0.036 0.000 1.264 20 P CA -0.309 62.751 63.100 -0.068 0.000 0.795 20 P CB 0.527 32.220 31.700 -0.013 0.000 1.064 21 N N -1.233 117.493 118.700 0.044 0.000 3.352 21 N HA 0.236 4.976 4.740 -0.000 0.000 0.325 21 N C -2.101 173.568 175.510 0.266 0.000 1.375 21 N CA -0.214 52.946 53.050 0.184 0.000 0.842 21 N CB 0.507 39.081 38.487 0.146 0.000 1.810 21 N HN 0.042 nan 8.380 nan 0.000 0.418 22 I N 2.011 122.702 120.570 0.201 0.000 2.582 22 I HA 0.422 4.592 4.170 -0.000 0.000 0.292 22 I C -0.706 175.176 176.117 -0.392 0.000 1.066 22 I CA -0.524 60.751 61.300 -0.043 0.000 1.053 22 I CB 1.616 39.540 38.000 -0.127 0.000 1.241 22 I HN 0.488 nan 8.210 nan 0.000 0.421 23 L N 7.179 127.926 121.223 -0.793 0.000 2.287 23 L HA 0.510 4.850 4.340 -0.000 0.000 0.287 23 L C -0.563 175.897 176.870 -0.682 0.000 1.022 23 L CA -0.012 54.135 54.840 -1.155 0.000 0.814 23 L CB 0.690 41.681 42.059 -1.780 0.000 1.217 23 L HN 0.420 nan 8.230 nan 0.000 0.420 24 N N 3.641 121.895 118.700 -0.744 0.000 2.430 24 N HA 0.343 5.083 4.740 -0.000 0.000 0.292 24 N C -1.266 173.907 175.510 -0.563 0.000 1.051 24 N CA -0.328 52.338 53.050 -0.639 0.000 0.917 24 N CB 1.887 39.811 38.487 -0.938 0.000 1.164 24 N HN 0.603 nan 8.380 nan 0.000 0.484 25 c N 3.976 122.435 118.600 -0.235 0.000 2.291 25 c HA 0.362 4.932 4.570 -0.000 0.000 0.322 25 c C -0.778 173.384 174.090 0.120 0.000 1.205 25 c CA -0.755 55.531 56.329 -0.072 0.000 1.495 25 c CB -1.584 40.890 42.510 -0.060 0.000 2.127 25 c HN 0.633 nan 8.230 nan 0.000 0.452 26 Y N 6.241 126.596 120.300 0.092 0.000 2.518 26 Y HA 0.569 5.119 4.550 -0.000 0.000 0.344 26 Y C -0.252 175.758 175.900 0.184 0.000 0.982 26 Y CA -0.381 57.839 58.100 0.201 0.000 1.234 26 Y CB 0.746 39.418 38.460 0.353 0.000 1.114 26 Y HN 0.546 nan 8.280 nan 0.000 0.515 27 V N 6.181 126.113 119.914 0.030 0.000 2.427 27 V HA 0.662 4.782 4.120 -0.000 0.000 0.286 27 V C 0.160 176.270 176.094 0.026 0.000 1.034 27 V CA -0.144 62.149 62.300 -0.011 0.000 0.893 27 V CB 1.220 33.007 31.823 -0.060 0.000 0.982 27 V HN 0.849 nan 8.190 nan 0.000 0.452 28 T N 1.086 115.674 114.554 0.056 0.000 2.754 28 T HA 0.539 4.889 4.350 -0.000 0.000 0.296 28 T C -0.132 174.695 174.700 0.211 0.000 1.205 28 T CA -0.363 61.799 62.100 0.103 0.000 1.009 28 T CB 1.653 70.367 68.868 -0.257 0.000 1.368 28 T HN 0.442 nan 8.240 nan 0.000 0.509 29 Q N -0.750 119.113 119.800 0.104 0.000 2.468 29 Q HA -0.126 4.214 4.340 -0.000 0.000 0.256 29 Q C -0.420 175.686 176.000 0.177 0.000 0.984 29 Q CA 1.459 57.320 55.803 0.096 0.000 1.110 29 Q CB -2.425 26.357 28.738 0.074 0.000 1.527 29 Q HN 0.709 nan 8.270 nan 0.000 0.535 30 F N -1.922 118.067 119.950 0.066 0.000 2.497 30 F HA 0.846 5.373 4.527 0.000 0.000 0.331 30 F C -0.016 175.958 175.800 0.289 0.000 1.060 30 F CA -0.937 57.076 58.000 0.022 0.000 0.989 30 F CB 1.389 40.229 39.000 -0.267 0.000 1.245 30 F HN 0.092 nan 8.300 nan 0.000 0.486 31 H N 0.052 119.381 119.070 0.432 0.000 3.139 31 H HA 0.310 4.866 4.556 -0.000 0.000 0.325 31 H C -3.121 172.476 175.328 0.450 0.000 1.146 31 H CA -1.449 54.855 56.048 0.427 0.000 1.351 31 H CB 2.242 32.172 29.762 0.280 0.000 2.005 31 H HN 0.554 nan 8.280 nan 0.000 0.517 32 P HA 0.042 nan 4.420 nan 0.000 0.271 32 P C -2.269 174.992 177.300 -0.066 0.000 1.238 32 P CA -1.054 61.830 63.100 -0.360 0.000 0.794 32 P CB 0.495 32.082 31.700 -0.188 0.000 0.959 33 P HA -0.088 nan 4.420 nan 0.000 0.223 33 P C 0.684 178.040 177.300 0.094 0.000 1.151 33 P CA 1.081 63.894 63.100 -0.479 0.000 0.787 33 P CB -0.459 30.479 31.700 -1.270 0.000 0.788 34 H N 0.291 119.316 119.070 -0.076 0.000 3.046 34 H HA 0.252 4.808 4.556 0.000 0.000 0.303 34 H C -0.461 174.886 175.328 0.031 0.000 1.002 34 H CA -0.153 55.867 56.048 -0.047 0.000 1.460 34 H CB -0.155 29.543 29.762 -0.107 0.000 1.493 34 H HN 0.005 nan 8.280 nan 0.000 0.559 35 I N 4.910 125.562 120.570 0.135 0.000 2.752 35 I HA 0.170 4.340 4.170 -0.000 0.000 0.295 35 I C -1.300 174.761 176.117 -0.094 0.000 1.219 35 I CA -0.664 60.581 61.300 -0.091 0.000 1.030 35 I CB 2.178 40.006 38.000 -0.287 0.000 1.259 35 I HN 0.673 nan 8.210 nan 0.000 0.423 36 E N 7.768 127.876 120.200 -0.154 0.000 2.158 36 E HA 0.538 4.888 4.350 -0.000 0.000 0.271 36 E C -1.161 175.379 176.600 -0.100 0.000 0.911 36 E CA -0.628 55.713 56.400 -0.098 0.000 0.767 36 E CB 2.735 32.372 29.700 -0.106 0.000 1.120 36 E HN 0.412 nan 8.360 nan 0.000 0.405 37 I N 2.713 123.238 120.570 -0.074 0.000 2.468 37 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 37 I C -0.508 175.573 176.117 -0.061 0.000 1.039 37 I CA -0.400 60.855 61.300 -0.075 0.000 1.074 37 I CB 1.690 39.648 38.000 -0.069 0.000 1.228 37 I HN 0.319 nan 8.210 nan 0.000 0.436 38 Q N 6.489 126.251 119.800 -0.062 0.000 2.312 38 Q HA 0.628 4.968 4.340 -0.000 0.000 0.263 38 Q C -0.984 174.980 176.000 -0.060 0.000 0.995 38 Q CA -0.697 55.073 55.803 -0.055 0.000 0.853 38 Q CB 3.146 31.854 28.738 -0.049 0.000 1.300 38 Q HN 0.534 nan 8.270 nan 0.000 0.448 39 M N 3.469 123.037 119.600 -0.055 0.000 2.364 39 M HA 0.492 4.972 4.480 -0.000 0.000 0.334 39 M C -1.084 175.207 176.300 -0.016 0.000 1.107 39 M CA -0.532 54.737 55.300 -0.052 0.000 0.988 39 M CB 1.212 33.763 32.600 -0.081 0.000 1.673 39 M HN 0.414 nan 8.290 nan 0.000 0.441 40 L N 2.371 123.598 121.223 0.007 0.000 2.319 40 L HA 0.662 5.002 4.340 -0.000 0.000 0.267 40 L C -0.396 176.521 176.870 0.078 0.000 1.011 40 L CA -0.897 53.958 54.840 0.025 0.000 0.818 40 L CB 1.965 44.014 42.059 -0.017 0.000 1.316 40 L HN 0.590 nan 8.230 nan 0.000 0.432 41 K N 1.970 122.367 120.400 -0.006 0.000 2.640 41 K HA 0.276 4.596 4.320 -0.000 0.000 0.245 41 K C -0.792 175.713 176.600 -0.157 0.000 0.962 41 K CA -0.445 55.720 56.287 -0.202 0.000 0.896 41 K CB 0.657 33.106 32.500 -0.086 0.000 1.147 41 K HN 0.698 nan 8.250 nan 0.000 0.445 42 N N 3.095 121.695 118.700 -0.166 0.000 2.740 42 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 42 N C 0.585 176.090 175.510 -0.009 0.000 1.062 42 N CA 1.542 54.554 53.050 -0.064 0.000 0.704 42 N CB -1.269 37.176 38.487 -0.070 0.000 0.968 42 N HN 1.130 nan 8.380 nan 0.000 0.547 43 G N -0.736 108.073 108.800 0.014 0.000 2.267 43 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.257 43 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.257 43 G C 0.047 174.949 174.900 0.004 0.000 0.998 43 G CA 1.120 46.234 45.100 0.023 0.000 0.620 43 G HN 0.818 nan 8.290 nan 0.000 0.529 44 K N 0.914 121.311 120.400 -0.004 0.000 2.143 44 K HA 0.591 4.911 4.320 -0.000 0.000 0.272 44 K C 0.163 176.762 176.600 -0.001 0.000 1.001 44 K CA -0.690 55.596 56.287 -0.002 0.000 0.915 44 K CB 1.678 34.178 32.500 -0.001 0.000 1.047 44 K HN 0.210 nan 8.250 nan 0.000 0.458 45 K N 4.047 124.445 120.400 -0.003 0.000 2.401 45 K HA 0.096 4.416 4.320 -0.000 0.000 0.278 45 K C -0.484 176.119 176.600 0.004 0.000 1.018 45 K CA -0.379 55.905 56.287 -0.005 0.000 0.981 45 K CB 0.427 32.920 32.500 -0.011 0.000 0.933 45 K HN 0.614 nan 8.250 nan 0.000 0.477 46 I N 7.831 128.405 120.570 0.007 0.000 2.371 46 I HA 0.106 4.276 4.170 -0.000 0.000 0.290 46 I C -1.034 175.079 176.117 -0.006 0.000 1.028 46 I CA -2.023 59.285 61.300 0.015 0.000 1.345 46 I CB 1.240 39.255 38.000 0.025 0.000 1.407 46 I HN 0.727 nan 8.210 nan 0.000 0.501 47 P HA -0.148 nan 4.420 nan 0.000 0.199 47 P C 0.062 177.346 177.300 -0.026 0.000 1.118 47 P CA 1.044 64.137 63.100 -0.011 0.000 0.913 47 P CB 0.139 31.837 31.700 -0.003 0.000 0.738 48 K N 0.609 120.994 120.400 -0.026 0.000 2.095 48 K HA 0.276 4.596 4.320 -0.000 0.000 0.258 48 K C -0.611 175.943 176.600 -0.077 0.000 1.120 48 K CA -0.119 56.142 56.287 -0.042 0.000 1.026 48 K CB -0.231 32.251 32.500 -0.029 0.000 1.256 48 K HN -0.002 nan 8.250 nan 0.000 0.360 49 V N 4.091 123.948 119.914 -0.095 0.000 2.370 49 V HA 0.081 4.201 4.120 -0.000 0.000 0.283 49 V C 0.155 176.131 176.094 -0.197 0.000 1.023 49 V CA -0.901 61.309 62.300 -0.151 0.000 0.857 49 V CB 1.419 33.172 31.823 -0.117 0.000 0.985 49 V HN 0.528 nan 8.190 nan 0.000 0.443 50 E N 4.244 124.225 120.200 -0.365 0.000 2.344 50 E HA 0.290 4.640 4.350 -0.000 0.000 0.270 50 E C -0.529 175.914 176.600 -0.261 0.000 1.021 50 E CA -0.232 55.932 56.400 -0.393 0.000 0.887 50 E CB 1.284 30.493 29.700 -0.820 0.000 0.997 50 E HN 0.461 nan 8.360 nan 0.000 0.429 51 M N 2.213 121.753 119.600 -0.100 0.000 2.190 51 M HA 0.126 4.606 4.480 -0.000 0.000 0.312 51 M C -0.102 176.222 176.300 0.039 0.000 0.990 51 M CA -0.441 54.849 55.300 -0.016 0.000 0.927 51 M CB 1.462 34.056 32.600 -0.011 0.000 1.571 51 M HN 0.454 nan 8.290 nan 0.000 0.427 52 S N 2.459 118.215 115.700 0.094 0.000 2.606 52 S HA 0.323 4.793 4.470 -0.000 0.000 0.257 52 S C -0.241 174.401 174.600 0.069 0.000 1.327 52 S CA -0.498 57.766 58.200 0.107 0.000 0.984 52 S CB 0.370 63.667 63.200 0.162 0.000 0.941 52 S HN 0.675 nan 8.310 nan 0.000 0.576 53 D N 0.771 121.202 120.400 0.052 0.000 2.193 53 D HA 0.147 4.787 4.640 -0.000 0.000 0.249 53 D C 0.164 176.468 176.300 0.006 0.000 1.034 53 D CA -0.374 53.645 54.000 0.031 0.000 0.902 53 D CB 0.998 41.816 40.800 0.029 0.000 1.182 53 D HN 0.711 nan 8.370 nan 0.000 0.436 54 M N 1.716 121.332 119.600 0.026 0.000 2.366 54 M HA -0.118 4.362 4.480 -0.000 0.000 0.414 54 M C -0.765 175.560 176.300 0.041 0.000 1.578 54 M CA 1.057 56.389 55.300 0.053 0.000 0.892 54 M CB -0.224 32.420 32.600 0.073 0.000 2.082 54 M HN 0.183 nan 8.290 nan 0.000 0.498 55 S N 4.876 120.519 115.700 -0.096 0.000 2.697 55 S HA 0.939 5.409 4.470 -0.000 0.000 0.289 55 S C -1.126 173.389 174.600 -0.142 0.000 1.149 55 S CA -0.706 57.351 58.200 -0.239 0.000 0.850 55 S CB 1.933 64.766 63.200 -0.611 0.000 1.151 55 S HN 0.717 nan 8.310 nan 0.000 0.491 56 F N -1.139 118.681 119.950 -0.217 0.000 2.693 56 F HA 0.857 5.384 4.527 -0.000 0.000 0.309 56 F C -0.818 174.964 175.800 -0.029 0.000 1.129 56 F CA -0.755 57.077 58.000 -0.280 0.000 0.948 56 F CB 0.683 39.151 39.000 -0.887 0.000 1.315 56 F HN 0.451 nan 8.300 nan 0.000 0.447 57 S N 0.871 116.703 115.700 0.220 0.000 2.726 57 S HA 0.403 4.873 4.470 -0.000 0.000 0.308 57 S C 0.596 175.174 174.600 -0.037 0.000 1.115 57 S CA -1.012 57.214 58.200 0.043 0.000 0.965 57 S CB 1.854 65.059 63.200 0.008 0.000 1.145 57 S HN 0.752 nan 8.310 nan 0.000 0.532 58 K N 1.388 121.686 120.400 -0.171 0.000 2.163 58 K HA -0.209 4.111 4.320 -0.000 0.000 0.210 58 K C 1.044 177.379 176.600 -0.442 0.000 1.048 58 K CA 1.943 58.041 56.287 -0.316 0.000 0.928 58 K CB -0.340 32.023 32.500 -0.229 0.000 0.716 58 K HN 0.687 nan 8.250 nan 0.000 0.459 59 D N -1.127 119.127 120.400 -0.243 0.000 2.323 59 D HA -0.136 4.504 4.640 -0.000 0.000 0.239 59 D C -0.289 175.979 176.300 -0.054 0.000 1.129 59 D CA 0.041 53.927 54.000 -0.190 0.000 0.865 59 D CB -0.600 40.162 40.800 -0.063 0.000 0.913 59 D HN 0.472 nan 8.370 nan 0.000 0.517 60 W N 0.443 121.732 121.300 -0.018 0.000 2.560 60 W HA -0.269 4.391 4.660 -0.000 0.000 0.279 60 W C 0.242 176.556 176.519 -0.341 0.000 1.090 60 W CA 0.337 57.569 57.345 -0.189 0.000 0.535 60 W CB -2.417 26.917 29.460 -0.209 0.000 2.121 60 W HN 0.221 nan 8.180 nan 0.000 1.314 61 S N -0.079 115.603 115.700 -0.029 0.000 2.565 61 S HA 0.803 5.273 4.470 -0.000 0.000 0.290 61 S C -0.269 174.129 174.600 -0.337 0.000 1.150 61 S CA -0.938 57.190 58.200 -0.120 0.000 1.058 61 S CB 1.407 64.606 63.200 -0.002 0.000 1.032 61 S HN 0.063 nan 8.310 nan 0.000 0.510 62 F N 1.179 120.956 119.950 -0.289 0.000 2.368 62 F HA 0.645 5.172 4.527 -0.000 0.000 0.315 62 F C 0.102 175.469 175.800 -0.722 0.000 1.145 62 F CA -0.538 57.149 58.000 -0.523 0.000 1.095 62 F CB 0.843 39.386 39.000 -0.762 0.000 1.286 62 F HN 0.804 nan 8.300 nan 0.000 0.530 63 Y N -1.009 119.176 120.300 -0.192 0.000 2.558 63 Y HA 0.777 5.327 4.550 -0.000 0.000 0.333 63 Y C -1.894 174.165 175.900 0.265 0.000 1.125 63 Y CA -1.860 56.283 58.100 0.072 0.000 1.039 63 Y CB 0.852 39.282 38.460 -0.050 0.000 1.331 63 Y HN 0.461 nan 8.280 nan 0.000 0.456 64 I N 3.298 124.136 120.570 0.447 0.000 2.865 64 I HA 0.485 4.655 4.170 -0.000 0.000 0.302 64 I C -1.678 174.662 176.117 0.371 0.000 1.140 64 I CA -1.197 60.292 61.300 0.316 0.000 1.021 64 I CB 2.545 40.696 38.000 0.253 0.000 1.233 64 I HN 0.658 nan 8.210 nan 0.000 0.427 65 L N 4.853 126.282 121.223 0.344 0.000 2.388 65 L HA 0.740 5.080 4.340 -0.000 0.000 0.267 65 L C -0.501 176.500 176.870 0.217 0.000 0.995 65 L CA -0.153 54.903 54.840 0.360 0.000 0.864 65 L CB 1.116 43.416 42.059 0.401 0.000 1.216 65 L HN 0.643 nan 8.230 nan 0.000 0.430 66 A N 3.803 126.701 122.820 0.130 0.000 2.301 66 A HA 0.769 5.089 4.320 -0.000 0.000 0.312 66 A C -0.898 176.687 177.584 0.002 0.000 1.182 66 A CA -0.088 51.960 52.037 0.018 0.000 0.826 66 A CB 0.204 19.188 19.000 -0.027 0.000 1.134 66 A HN 1.005 nan 8.150 nan 0.000 0.501 67 H N -1.042 117.967 119.070 -0.101 0.000 2.990 67 H HA 0.887 5.443 4.556 -0.000 0.000 0.343 67 H C -0.711 174.521 175.328 -0.160 0.000 1.270 67 H CA -0.144 55.798 56.048 -0.177 0.000 1.118 67 H CB 1.676 31.337 29.762 -0.169 0.000 1.861 67 H HN 0.695 nan 8.280 nan 0.000 0.544 68 T N -0.191 114.311 114.554 -0.086 0.000 2.827 68 T HA 0.245 4.595 4.350 -0.000 0.000 0.328 68 T C -1.430 173.228 174.700 -0.070 0.000 1.598 68 T CA -0.846 61.195 62.100 -0.098 0.000 1.043 68 T CB 1.314 70.093 68.868 -0.148 0.000 1.447 68 T HN 0.782 nan 8.240 nan 0.000 0.491 69 E N 1.697 121.908 120.200 0.017 0.000 2.390 69 E HA 0.583 4.933 4.350 -0.000 0.000 0.261 69 E C -0.649 176.050 176.600 0.164 0.000 1.076 69 E CA -0.299 56.156 56.400 0.091 0.000 0.905 69 E CB 0.614 30.363 29.700 0.083 0.000 0.984 69 E HN 0.464 nan 8.360 nan 0.000 0.427 70 F N -1.935 117.928 119.950 -0.146 0.000 2.769 70 F HA 0.354 4.881 4.527 0.000 0.000 0.313 70 F C -1.720 173.985 175.800 -0.159 0.000 1.146 70 F CA -1.237 56.648 58.000 -0.192 0.000 0.934 70 F CB 0.763 39.469 39.000 -0.490 0.000 1.283 70 F HN 0.163 nan 8.300 nan 0.000 0.443 71 T N 4.148 118.464 114.554 -0.396 0.000 2.892 71 T HA 0.473 4.823 4.350 -0.000 0.000 0.311 71 T C -2.941 171.485 174.700 -0.456 0.000 1.033 71 T CA -1.144 60.677 62.100 -0.466 0.000 0.991 71 T CB 1.421 70.199 68.868 -0.150 0.000 0.981 71 T HN 0.547 nan 8.240 nan 0.000 0.457 72 P HA 0.141 nan 4.420 nan 0.000 0.267 72 P C 0.171 177.516 177.300 0.075 0.000 1.205 72 P CA -0.030 62.988 63.100 -0.136 0.000 0.765 72 P CB 0.697 32.425 31.700 0.046 0.000 0.828 73 T N -0.067 114.612 114.554 0.208 0.000 2.864 73 T HA 0.338 4.688 4.350 -0.000 0.000 0.276 73 T C 0.894 175.679 174.700 0.140 0.000 1.006 73 T CA -0.423 61.757 62.100 0.134 0.000 0.970 73 T CB 0.924 69.862 68.868 0.118 0.000 1.420 73 T HN 0.276 nan 8.240 nan 0.000 0.601 74 E N -0.451 119.802 120.200 0.088 0.000 2.460 74 E HA 0.163 4.513 4.350 -0.000 0.000 0.200 74 E C 1.260 177.893 176.600 0.055 0.000 1.011 74 E CA 0.242 56.679 56.400 0.062 0.000 0.912 74 E CB 0.401 30.120 29.700 0.033 0.000 0.953 74 E HN 0.780 nan 8.360 nan 0.000 0.494 75 T N -1.061 113.531 114.554 0.063 0.000 2.955 75 T HA 0.088 4.438 4.350 -0.000 0.000 0.251 75 T C 0.365 175.092 174.700 0.045 0.000 1.002 75 T CA -0.426 61.699 62.100 0.041 0.000 0.970 75 T CB 0.275 69.157 68.868 0.024 0.000 1.091 75 T HN -0.114 nan 8.240 nan 0.000 0.495 76 D N 2.817 123.259 120.400 0.070 0.000 2.455 76 D HA 0.171 4.811 4.640 -0.000 0.000 0.241 76 D C -0.138 176.176 176.300 0.024 0.000 1.138 76 D CA 0.757 54.752 54.000 -0.009 0.000 0.877 76 D CB 1.151 41.932 40.800 -0.030 0.000 1.187 76 D HN 0.058 nan 8.370 nan 0.000 0.451 77 T N 3.201 117.714 114.554 -0.068 0.000 3.042 77 T HA 0.255 4.605 4.350 -0.000 0.000 0.356 77 T C -0.786 173.961 174.700 0.079 0.000 1.233 77 T CA -0.570 61.587 62.100 0.094 0.000 1.038 77 T CB -0.617 68.324 68.868 0.122 0.000 1.089 77 T HN 0.094 nan 8.240 nan 0.000 0.531 78 Y N 2.590 123.118 120.300 0.381 0.000 2.304 78 Y HA 0.622 5.172 4.550 -0.000 0.000 0.328 78 Y C 0.708 176.752 175.900 0.239 0.000 1.123 78 Y CA -0.340 57.934 58.100 0.290 0.000 1.218 78 Y CB 1.166 39.810 38.460 0.306 0.000 1.207 78 Y HN 0.756 nan 8.280 nan 0.000 0.495 79 A N 1.238 124.170 122.820 0.186 0.000 2.588 79 A HA 0.715 5.035 4.320 -0.000 0.000 0.290 79 A C -1.801 175.740 177.584 -0.073 0.000 1.136 79 A CA -0.732 51.276 52.037 -0.047 0.000 0.681 79 A CB 1.237 19.946 19.000 -0.485 0.000 1.282 79 A HN 0.771 nan 8.150 nan 0.000 0.421 80 c N 0.464 118.989 118.600 -0.124 0.000 2.431 80 c HA 0.821 5.391 4.570 -0.000 0.000 0.321 80 c C -0.245 173.776 174.090 -0.116 0.000 1.202 80 c CA -0.439 55.832 56.329 -0.096 0.000 1.398 80 c CB 0.475 42.948 42.510 -0.061 0.000 2.047 80 c HN 0.903 nan 8.230 nan 0.000 0.465 81 R N 4.535 124.975 120.500 -0.100 0.000 2.387 81 R HA 0.785 5.125 4.340 -0.000 0.000 0.314 81 R C -1.708 174.544 176.300 -0.080 0.000 0.958 81 R CA -0.353 55.692 56.100 -0.091 0.000 0.846 81 R CB 1.482 31.732 30.300 -0.083 0.000 1.147 81 R HN 0.615 nan 8.270 nan 0.000 0.447 82 V N 5.204 125.071 119.914 -0.080 0.000 2.407 82 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 82 V C -0.302 175.743 176.094 -0.082 0.000 1.018 82 V CA -0.743 61.499 62.300 -0.096 0.000 0.842 82 V CB 1.543 33.294 31.823 -0.120 0.000 0.996 82 V HN 0.705 nan 8.190 nan 0.000 0.426 83 K N 3.943 124.290 120.400 -0.088 0.000 2.130 83 K HA 0.682 5.002 4.320 -0.000 0.000 0.268 83 K C -1.039 175.521 176.600 -0.066 0.000 0.983 83 K CA -0.442 55.798 56.287 -0.078 0.000 0.893 83 K CB 1.120 33.562 32.500 -0.097 0.000 1.066 83 K HN 0.905 nan 8.250 nan 0.000 0.450 84 H N 1.057 120.023 119.070 -0.173 0.000 3.081 84 H HA 0.089 4.645 4.556 -0.000 0.000 0.322 84 H C -0.379 174.881 175.328 -0.114 0.000 1.266 84 H CA -0.495 55.442 56.048 -0.186 0.000 1.279 84 H CB 1.272 30.919 29.762 -0.192 0.000 1.954 84 H HN 0.759 nan 8.280 nan 0.000 0.530 85 D N 1.609 121.571 120.400 -0.729 0.000 2.182 85 D HA -0.164 4.476 4.640 -0.000 0.000 0.201 85 D C 1.745 177.989 176.300 -0.093 0.000 0.986 85 D CA 1.867 55.650 54.000 -0.361 0.000 0.847 85 D CB -0.067 40.515 40.800 -0.362 0.000 0.942 85 D HN 0.529 nan 8.370 nan 0.000 0.467 86 S N -0.475 115.315 115.700 0.151 0.000 2.595 86 S HA -0.067 4.403 4.470 -0.000 0.000 0.235 86 S C 0.897 175.588 174.600 0.151 0.000 0.974 86 S CA 0.253 58.602 58.200 0.248 0.000 0.942 86 S CB -0.210 63.221 63.200 0.385 0.000 0.766 86 S HN 0.132 nan 8.310 nan 0.000 0.536 87 M N -0.100 119.569 119.600 0.115 0.000 2.457 87 M HA 0.645 5.125 4.480 -0.000 0.000 0.300 87 M C 0.810 177.122 176.300 0.020 0.000 1.141 87 M CA -0.379 54.957 55.300 0.060 0.000 0.901 87 M CB 2.135 34.768 32.600 0.056 0.000 1.687 87 M HN -0.007 nan 8.290 nan 0.000 0.449 88 A N 0.874 123.702 122.820 0.014 0.000 1.930 88 A HA 0.129 4.449 4.320 -0.000 0.000 0.215 88 A C 0.583 178.164 177.584 -0.005 0.000 1.176 88 A CA 1.388 53.426 52.037 0.000 0.000 0.632 88 A CB 0.082 19.085 19.000 0.005 0.000 0.819 88 A HN 0.765 nan 8.150 nan 0.000 0.445 89 E N -0.820 119.380 120.200 0.000 0.000 2.256 89 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 89 E C -2.655 173.942 176.600 -0.005 0.000 0.892 89 E CA -2.379 54.019 56.400 -0.003 0.000 0.775 89 E CB 1.413 31.114 29.700 0.003 0.000 1.207 89 E HN 0.049 nan 8.360 nan 0.000 0.420 90 P HA 0.054 nan 4.420 nan 0.000 0.272 90 P C -1.218 176.073 177.300 -0.015 0.000 1.243 90 P CA 0.079 63.166 63.100 -0.022 0.000 0.803 90 P CB 0.360 32.042 31.700 -0.029 0.000 0.974 91 K N -0.246 120.138 120.400 -0.026 0.000 2.507 91 K HA 0.480 4.800 4.320 -0.000 0.000 0.251 91 K C -1.425 175.150 176.600 -0.042 0.000 0.943 91 K CA -0.367 55.908 56.287 -0.019 0.000 0.794 91 K CB 1.087 33.580 32.500 -0.013 0.000 1.188 91 K HN 0.281 nan 8.250 nan 0.000 0.428 92 T N 2.686 117.212 114.554 -0.046 0.000 2.829 92 T HA 0.455 4.805 4.350 -0.000 0.000 0.280 92 T C -1.185 173.443 174.700 -0.120 0.000 0.999 92 T CA -0.743 61.281 62.100 -0.126 0.000 0.983 92 T CB 1.396 70.148 68.868 -0.194 0.000 0.968 92 T HN 0.436 nan 8.240 nan 0.000 0.446 93 V N 2.236 122.058 119.914 -0.153 0.000 2.638 93 V HA 0.695 4.815 4.120 -0.000 0.000 0.306 93 V C -1.728 174.312 176.094 -0.091 0.000 1.052 93 V CA -0.973 61.305 62.300 -0.036 0.000 0.885 93 V CB 1.013 32.867 31.823 0.051 0.000 0.999 93 V HN 0.788 nan 8.190 nan 0.000 0.424 94 Y N 4.045 124.416 120.300 0.119 0.000 2.301 94 Y HA 0.489 5.039 4.550 0.000 0.000 0.325 94 Y C 0.281 176.323 175.900 0.237 0.000 1.203 94 Y CA 0.102 58.302 58.100 0.166 0.000 1.255 94 Y CB 0.924 39.455 38.460 0.119 0.000 1.232 94 Y HN 0.936 nan 8.280 nan 0.000 0.501 95 W N 4.035 125.482 121.300 0.245 0.000 2.123 95 W HA 0.245 4.905 4.660 0.000 0.000 0.351 95 W C -0.680 175.965 176.519 0.210 0.000 1.292 95 W CA -0.276 57.189 57.345 0.200 0.000 1.263 95 W CB 0.494 30.081 29.460 0.212 0.000 1.165 95 W HN 0.479 nan 8.180 nan 0.000 0.590 96 D N 3.917 124.029 120.400 -0.480 0.000 2.365 96 D HA 0.074 4.714 4.640 -0.000 0.000 0.235 96 D C 1.216 177.157 176.300 -0.598 0.000 1.368 96 D CA -0.469 53.224 54.000 -0.512 0.000 1.001 96 D CB 0.823 41.553 40.800 -0.115 0.000 1.364 96 D HN 0.634 nan 8.370 nan 0.000 0.577 97 R N 1.906 121.860 120.500 -0.910 0.000 2.276 97 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 97 R C -0.081 176.179 176.300 -0.067 0.000 1.161 97 R CA 1.208 57.090 56.100 -0.363 0.000 1.007 97 R CB 0.026 30.130 30.300 -0.327 0.000 0.867 97 R HN 0.131 nan 8.270 nan 0.000 0.472 98 D N -0.146 120.196 120.400 -0.096 0.000 2.346 98 D HA 0.100 4.740 4.640 -0.000 0.000 0.206 98 D C 0.714 177.025 176.300 0.019 0.000 1.001 98 D CA 0.584 54.571 54.000 -0.021 0.000 0.871 98 D CB 0.224 41.003 40.800 -0.036 0.000 0.943 98 D HN 0.184 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.620 119.600 0.033 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.345 55.300 0.075 0.000 0.988 99 M CB 0.000 32.648 32.600 0.080 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411