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 3dxa_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 0.000 176.118 176.117 0.001 0.000 1.063 1 I CA 0.000 61.326 61.300 0.043 0.000 1.566 1 I CB 0.000 38.007 38.000 0.012 0.000 1.214 2 Q N 5.961 125.806 119.800 0.074 0.000 3.782 2 Q HA 0.306 4.646 4.340 0.001 0.000 0.173 2 Q C -1.243 174.883 176.000 0.209 0.000 0.841 2 Q CA -0.442 55.468 55.803 0.178 0.000 0.810 2 Q CB 1.426 30.245 28.738 0.134 0.000 1.481 2 Q HN 0.604 nan 8.270 nan 0.000 0.465 3 R N 0.451 121.113 120.500 0.269 0.000 2.459 3 R HA 0.415 4.756 4.340 0.001 0.000 0.281 3 R C 0.081 176.548 176.300 0.277 0.000 1.050 3 R CA -0.254 55.986 56.100 0.234 0.000 1.055 3 R CB 1.601 32.025 30.300 0.207 0.000 1.045 3 R HN 0.161 nan 8.270 nan 0.000 0.495 4 T N 3.317 117.988 114.554 0.195 0.000 2.909 4 T HA 0.357 4.707 4.350 0.001 0.000 0.286 4 T C -2.157 172.592 174.700 0.081 0.000 1.002 4 T CA -1.848 60.344 62.100 0.154 0.000 1.074 4 T CB 1.112 70.055 68.868 0.125 0.000 0.984 4 T HN 0.390 nan 8.240 nan 0.000 0.495 5 P HA 0.392 nan 4.420 nan 0.000 0.276 5 P C -1.169 176.124 177.300 -0.011 0.000 1.252 5 P CA -0.599 62.467 63.100 -0.057 0.000 0.802 5 P CB 0.858 32.318 31.700 -0.401 0.000 1.035 6 K N 1.037 121.449 120.400 0.019 0.000 2.259 6 K HA 0.666 4.987 4.320 0.001 0.000 0.252 6 K C -0.452 176.157 176.600 0.015 0.000 0.936 6 K CA -0.698 55.608 56.287 0.031 0.000 0.810 6 K CB 1.568 34.109 32.500 0.069 0.000 1.143 6 K HN 0.399 nan 8.250 nan 0.000 0.427 7 I N 2.145 122.741 120.570 0.044 0.000 2.545 7 I HA 0.240 4.411 4.170 0.001 0.000 0.292 7 I C -0.780 175.428 176.117 0.151 0.000 1.040 7 I CA -0.707 60.633 61.300 0.068 0.000 1.068 7 I CB 2.129 40.144 38.000 0.025 0.000 1.251 7 I HN 0.392 nan 8.210 nan 0.000 0.424 8 Q N 5.164 125.118 119.800 0.257 0.000 2.347 8 Q HA 0.669 5.009 4.340 0.001 0.000 0.271 8 Q C -1.483 174.789 176.000 0.453 0.000 1.064 8 Q CA -0.892 55.114 55.803 0.340 0.000 0.800 8 Q CB 3.549 32.503 28.738 0.359 0.000 1.304 8 Q HN 0.377 nan 8.270 nan 0.000 0.438 9 V N 3.106 123.276 119.914 0.428 0.000 2.540 9 V HA 0.679 4.800 4.120 0.001 0.000 0.302 9 V C -0.976 175.478 176.094 0.600 0.000 1.035 9 V CA -0.722 61.798 62.300 0.367 0.000 0.873 9 V CB 0.568 32.556 31.823 0.275 0.000 0.992 9 V HN 0.810 nan 8.190 nan 0.000 0.428 10 Y N 1.376 121.867 120.300 0.319 0.000 2.779 10 Y HA 0.748 5.299 4.550 0.001 0.000 0.340 10 Y C -0.426 175.627 175.900 0.255 0.000 1.252 10 Y CA -1.148 57.200 58.100 0.413 0.000 1.072 10 Y CB 1.035 39.647 38.460 0.252 0.000 1.343 10 Y HN 0.544 nan 8.280 nan 0.000 0.450 11 S N 0.681 116.682 115.700 0.502 0.000 2.565 11 S HA 0.459 4.929 4.470 0.001 0.000 0.290 11 S C 0.621 175.387 174.600 0.276 0.000 1.150 11 S CA -0.623 57.761 58.200 0.306 0.000 1.058 11 S CB 2.304 65.770 63.200 0.443 0.000 1.032 11 S HN 0.997 nan 8.310 nan 0.000 0.510 12 R N 0.923 121.487 120.500 0.106 0.000 2.080 12 R HA -0.081 4.260 4.340 0.001 0.000 0.236 12 R C 0.063 176.228 176.300 -0.224 0.000 1.137 12 R CA 1.335 57.354 56.100 -0.134 0.000 0.943 12 R CB -0.198 29.849 30.300 -0.423 0.000 0.846 12 R HN 0.786 nan 8.270 nan 0.000 0.431 13 H N 0.082 119.255 119.070 0.172 0.000 2.492 13 H HA 0.337 4.893 4.556 0.001 0.000 0.345 13 H C -2.287 173.141 175.328 0.167 0.000 1.136 13 H CA -3.124 53.005 56.048 0.135 0.000 1.202 13 H CB 1.114 30.940 29.762 0.106 0.000 1.524 13 H HN 0.120 nan 8.280 nan 0.000 0.506 14 P HA 0.046 nan 4.420 nan 0.000 0.266 14 P C -0.403 177.025 177.300 0.214 0.000 1.195 14 P CA -0.009 63.222 63.100 0.219 0.000 0.768 14 P CB 0.486 32.275 31.700 0.149 0.000 0.838 15 A N 2.853 125.824 122.820 0.253 0.000 2.340 15 A HA 0.498 4.818 4.320 0.001 0.000 0.268 15 A C 0.523 178.191 177.584 0.140 0.000 1.100 15 A CA -0.155 52.008 52.037 0.210 0.000 0.803 15 A CB 0.074 19.287 19.000 0.355 0.000 1.043 15 A HN 0.670 nan 8.150 nan 0.000 0.488 16 E N 1.076 121.330 120.200 0.090 0.000 2.469 16 E HA 0.436 4.787 4.350 0.001 0.000 0.237 16 E C -1.131 175.489 176.600 0.033 0.000 0.840 16 E CA -1.081 55.365 56.400 0.076 0.000 0.894 16 E CB 0.742 30.476 29.700 0.057 0.000 1.681 16 E HN 0.410 nan 8.360 nan 0.000 0.401 17 N N -0.073 118.642 118.700 0.026 0.000 2.469 17 N HA 0.291 5.031 4.740 0.001 0.000 0.253 17 N C -0.336 175.168 175.510 -0.010 0.000 0.970 17 N CA 0.461 53.528 53.050 0.028 0.000 0.940 17 N CB 1.269 39.785 38.487 0.049 0.000 1.128 17 N HN 0.865 nan 8.380 nan 0.000 0.503 18 G N 1.904 110.670 108.800 -0.057 0.000 2.338 18 G HA2 -0.296 3.664 3.960 0.001 0.000 0.296 18 G HA3 -0.296 3.664 3.960 0.001 0.000 0.296 18 G C 0.480 175.342 174.900 -0.063 0.000 1.040 18 G CA 0.259 45.314 45.100 -0.076 0.000 1.004 18 G HN 0.414 nan 8.290 nan 0.000 0.509 19 K N -0.236 120.122 120.400 -0.070 0.000 2.332 19 K HA 0.452 4.772 4.320 0.001 0.000 0.246 19 K C 1.440 177.939 176.600 -0.168 0.000 1.066 19 K CA 0.014 56.250 56.287 -0.084 0.000 0.898 19 K CB -0.035 32.439 32.500 -0.042 0.000 1.192 19 K HN 0.198 nan 8.250 nan 0.000 0.509 20 S N -0.861 114.756 115.700 -0.139 0.000 2.512 20 S HA 0.058 4.528 4.470 0.001 0.000 0.216 20 S C 0.399 174.900 174.600 -0.164 0.000 1.006 20 S CA -0.107 58.033 58.200 -0.098 0.000 0.915 20 S CB 0.119 63.312 63.200 -0.013 0.000 0.824 20 S HN 0.490 nan 8.310 nan 0.000 0.497 21 N N -0.565 117.976 118.700 -0.264 0.000 3.002 21 N HA 0.494 5.234 4.740 0.001 0.000 0.331 21 N C -1.767 173.710 175.510 -0.055 0.000 1.384 21 N CA -0.435 52.547 53.050 -0.113 0.000 0.780 21 N CB 1.070 39.409 38.487 -0.247 0.000 1.492 21 N HN 0.091 nan 8.380 nan 0.000 0.608 22 F N 0.538 120.575 119.950 0.145 0.000 2.522 22 F HA 0.535 5.062 4.527 0.000 0.000 0.324 22 F C -0.111 175.778 175.800 0.148 0.000 1.077 22 F CA -0.807 57.282 58.000 0.148 0.000 0.944 22 F CB 1.577 40.585 39.000 0.015 0.000 1.175 22 F HN 0.161 nan 8.300 nan 0.000 0.468 23 L N 3.969 125.232 121.223 0.067 0.000 2.385 23 L HA 0.593 4.934 4.340 0.001 0.000 0.273 23 L C -1.430 175.292 176.870 -0.247 0.000 0.990 23 L CA -0.586 54.021 54.840 -0.388 0.000 0.821 23 L CB 1.261 42.643 42.059 -1.128 0.000 1.279 23 L HN 0.486 nan 8.230 nan 0.000 0.412 24 N N 3.142 121.609 118.700 -0.387 0.000 2.319 24 N HA 0.542 5.282 4.740 0.001 0.000 0.305 24 N C -1.474 173.822 175.510 -0.357 0.000 1.103 24 N CA -0.299 52.516 53.050 -0.391 0.000 0.815 24 N CB 2.086 40.111 38.487 -0.770 0.000 1.288 24 N HN 0.651 nan 8.380 nan 0.000 0.493 25 c N 2.815 121.374 118.600 -0.068 0.000 2.455 25 c HA 0.371 4.941 4.570 0.001 0.000 0.321 25 c C -1.089 173.146 174.090 0.242 0.000 1.102 25 c CA -0.775 55.589 56.329 0.058 0.000 1.413 25 c CB -1.468 41.046 42.510 0.006 0.000 1.952 25 c HN 0.693 nan 8.230 nan 0.000 0.428 26 Y N 6.925 127.361 120.300 0.227 0.000 2.454 26 Y HA 0.533 5.083 4.550 0.001 0.000 0.345 26 Y C 0.138 176.182 175.900 0.241 0.000 0.970 26 Y CA -0.390 57.891 58.100 0.302 0.000 1.204 26 Y CB 0.819 39.519 38.460 0.401 0.000 1.122 26 Y HN 0.641 nan 8.280 nan 0.000 0.514 27 V N 3.854 123.686 119.914 -0.137 0.000 2.539 27 V HA 0.924 5.045 4.120 0.001 0.000 0.292 27 V C -0.437 175.528 176.094 -0.214 0.000 1.045 27 V CA 0.088 62.268 62.300 -0.199 0.000 0.945 27 V CB 1.033 32.700 31.823 -0.260 0.000 0.993 27 V HN 0.893 nan 8.190 nan 0.000 0.464 28 S N 1.634 117.317 115.700 -0.027 0.000 2.588 28 S HA 0.765 5.235 4.470 0.001 0.000 0.269 28 S C 0.424 175.203 174.600 0.298 0.000 1.157 28 S CA 0.008 58.281 58.200 0.122 0.000 0.824 28 S CB 1.058 64.157 63.200 -0.168 0.000 1.126 28 S HN 2.727 nan 8.310 nan 0.000 0.464 29 G N 0.712 109.652 108.800 0.233 0.000 2.246 29 G HA2 -0.131 3.829 3.960 0.001 0.000 0.273 29 G HA3 -0.131 3.829 3.960 0.001 0.000 0.273 29 G C -0.325 174.717 174.900 0.236 0.000 1.055 29 G CA 0.664 45.867 45.100 0.172 0.000 0.851 29 G HN 1.824 nan 8.290 nan 0.000 0.500 30 F N -1.782 118.235 119.950 0.112 0.000 2.611 30 F HA 0.926 5.453 4.527 0.001 0.000 0.324 30 F C -0.290 175.691 175.800 0.301 0.000 1.061 30 F CA -1.706 56.335 58.000 0.069 0.000 0.954 30 F CB 1.865 40.737 39.000 -0.213 0.000 1.301 30 F HN 0.292 nan 8.300 nan 0.000 0.482 31 H N 0.647 119.900 119.070 0.306 0.000 3.153 31 H HA 0.324 4.881 4.556 0.001 0.000 0.323 31 H C -3.266 172.323 175.328 0.435 0.000 1.096 31 H CA -1.392 54.871 56.048 0.358 0.000 1.385 31 H CB 2.826 32.729 29.762 0.235 0.000 2.027 31 H HN 0.437 nan 8.280 nan 0.000 0.499 32 P HA 0.060 nan 4.420 nan 0.000 0.286 32 P C 0.711 177.960 177.300 -0.084 0.000 1.293 32 P CA 0.070 63.069 63.100 -0.168 0.000 0.770 32 P CB 0.633 32.290 31.700 -0.072 0.000 1.206 33 S N -2.541 112.805 115.700 -0.591 0.000 2.527 33 S HA -0.010 4.461 4.470 0.001 0.000 0.222 33 S C 0.222 174.746 174.600 -0.126 0.000 0.985 33 S CA 0.251 58.004 58.200 -0.745 0.000 0.921 33 S CB -1.060 61.315 63.200 -1.374 0.000 0.772 33 S HN 0.242 nan 8.310 nan 0.000 0.529 34 D N 1.987 122.361 120.400 -0.043 0.000 2.367 34 D HA 0.450 5.090 4.640 0.001 0.000 0.255 34 D C -0.689 175.671 176.300 0.099 0.000 1.300 34 D CA 0.179 54.175 54.000 -0.008 0.000 0.959 34 D CB 0.284 41.053 40.800 -0.053 0.000 1.064 34 D HN 0.337 nan 8.370 nan 0.000 0.509 35 I N 0.907 121.513 120.570 0.060 0.000 2.740 35 I HA 0.309 4.480 4.170 0.001 0.000 0.303 35 I C -0.796 175.274 176.117 -0.078 0.000 1.044 35 I CA -0.784 60.510 61.300 -0.010 0.000 1.064 35 I CB 2.069 39.957 38.000 -0.187 0.000 1.249 35 I HN 0.088 nan 8.210 nan 0.000 0.433 36 E N 5.752 125.876 120.200 -0.126 0.000 2.325 36 E HA 0.481 4.832 4.350 0.001 0.000 0.248 36 E C -1.965 174.499 176.600 -0.228 0.000 0.912 36 E CA -0.460 55.858 56.400 -0.137 0.000 0.782 36 E CB 1.387 31.034 29.700 -0.087 0.000 1.264 36 E HN 0.437 nan 8.360 nan 0.000 0.417 37 V N 4.128 123.819 119.914 -0.372 0.000 2.435 37 V HA 0.418 4.539 4.120 0.001 0.000 0.290 37 V C -0.271 175.609 176.094 -0.357 0.000 1.030 37 V CA -0.641 61.338 62.300 -0.534 0.000 0.881 37 V CB 1.801 32.903 31.823 -1.201 0.000 0.983 37 V HN 0.648 nan 8.190 nan 0.000 0.445 38 D N 3.762 124.027 120.400 -0.225 0.000 2.787 38 D HA 0.453 5.094 4.640 0.001 0.000 0.246 38 D C -0.834 175.410 176.300 -0.093 0.000 1.150 38 D CA -0.331 53.601 54.000 -0.112 0.000 0.864 38 D CB 2.655 43.412 40.800 -0.072 0.000 1.481 38 D HN 0.328 nan 8.370 nan 0.000 0.509 39 L N 3.078 124.268 121.223 -0.055 0.000 2.290 39 L HA 0.372 4.713 4.340 0.001 0.000 0.284 39 L C 0.176 177.033 176.870 -0.022 0.000 1.078 39 L CA -0.343 54.470 54.840 -0.045 0.000 0.815 39 L CB 0.751 42.776 42.059 -0.056 0.000 1.162 39 L HN 0.168 nan 8.230 nan 0.000 0.435 40 L N 3.813 125.030 121.223 -0.010 0.000 2.358 40 L HA 0.557 4.898 4.340 0.001 0.000 0.268 40 L C -0.175 176.669 176.870 -0.043 0.000 1.032 40 L CA -0.785 54.043 54.840 -0.021 0.000 0.805 40 L CB 1.702 43.744 42.059 -0.028 0.000 1.253 40 L HN 0.513 nan 8.230 nan 0.000 0.452 41 K N 1.760 122.091 120.400 -0.115 0.000 2.613 41 K HA 0.255 4.575 4.320 0.001 0.000 0.248 41 K C -0.383 176.083 176.600 -0.223 0.000 0.959 41 K CA -0.469 55.645 56.287 -0.288 0.000 0.855 41 K CB 0.686 33.059 32.500 -0.212 0.000 1.143 41 K HN 0.637 nan 8.250 nan 0.000 0.437 42 N N 3.053 121.601 118.700 -0.253 0.000 2.693 42 N HA -0.269 4.472 4.740 0.001 0.000 0.249 42 N C 0.535 175.995 175.510 -0.084 0.000 1.119 42 N CA 1.610 54.574 53.050 -0.143 0.000 0.717 42 N CB -0.745 37.667 38.487 -0.126 0.000 1.071 42 N HN 1.100 nan 8.380 nan 0.000 0.555 43 G N -1.169 107.586 108.800 -0.075 0.000 2.493 43 G HA2 -0.268 3.693 3.960 0.001 0.000 0.206 43 G HA3 -0.268 3.693 3.960 0.001 0.000 0.206 43 G C 0.163 175.036 174.900 -0.045 0.000 1.109 43 G CA 0.374 45.446 45.100 -0.047 0.000 0.689 43 G HN 0.342 nan 8.290 nan 0.000 0.516 44 E N 0.363 120.532 120.200 -0.052 0.000 3.196 44 E HA 0.440 4.791 4.350 0.001 0.000 0.268 44 E C 1.811 178.389 176.600 -0.038 0.000 1.430 44 E CA -0.349 56.027 56.400 -0.040 0.000 1.176 44 E CB 0.163 29.841 29.700 -0.036 0.000 1.228 44 E HN 0.362 nan 8.360 nan 0.000 0.730 45 R N 0.089 120.573 120.500 -0.027 0.000 2.148 45 R HA 0.061 4.401 4.340 0.001 0.000 0.223 45 R C 0.664 176.954 176.300 -0.016 0.000 1.088 45 R CA 0.161 56.249 56.100 -0.021 0.000 0.985 45 R CB -0.769 29.522 30.300 -0.015 0.000 0.880 45 R HN 0.473 nan 8.270 nan 0.000 0.451 46 I N 1.084 121.648 120.570 -0.010 0.000 3.248 46 I HA -0.224 3.947 4.170 0.001 0.000 0.344 46 I C 0.227 176.345 176.117 0.000 0.000 1.190 46 I CA 0.633 61.934 61.300 0.002 0.000 1.489 46 I CB 0.187 38.202 38.000 0.025 0.000 1.285 46 I HN 0.111 nan 8.210 nan 0.000 0.516 47 E N 5.131 125.331 120.200 -0.000 0.000 2.373 47 E HA 0.091 4.441 4.350 0.001 0.000 0.263 47 E C -0.313 176.286 176.600 -0.003 0.000 1.073 47 E CA -0.713 55.687 56.400 -0.001 0.000 0.894 47 E CB 0.526 30.225 29.700 -0.002 0.000 1.008 47 E HN 0.534 nan 8.360 nan 0.000 0.420 48 K N 0.358 120.757 120.400 -0.001 0.000 3.974 48 K HA -0.130 4.191 4.320 0.001 0.000 0.280 48 K C -1.240 175.345 176.600 -0.025 0.000 0.949 48 K CA 0.371 56.652 56.287 -0.009 0.000 0.817 48 K CB -2.423 30.069 32.500 -0.015 0.000 1.535 48 K HN 0.238 nan 8.250 nan 0.000 0.444 49 V N 1.322 121.228 119.914 -0.012 0.000 2.432 49 V HA 0.117 4.237 4.120 0.001 0.000 0.275 49 V C 1.209 177.235 176.094 -0.113 0.000 1.043 49 V CA -0.597 61.678 62.300 -0.041 0.000 0.925 49 V CB 1.289 33.127 31.823 0.025 0.000 0.985 49 V HN 0.311 nan 8.190 nan 0.000 0.466 50 E N 3.344 123.371 120.200 -0.287 0.000 2.398 50 E HA 0.310 4.661 4.350 0.001 0.000 0.263 50 E C -0.600 175.568 176.600 -0.720 0.000 1.046 50 E CA -0.039 56.039 56.400 -0.537 0.000 0.908 50 E CB 0.561 29.835 29.700 -0.710 0.000 0.963 50 E HN 0.935 nan 8.360 nan 0.000 0.431 51 H N -1.595 117.074 119.070 -0.670 0.000 2.865 51 H HA 0.443 5.001 4.556 0.002 0.000 0.372 51 H C -0.558 174.574 175.328 -0.326 0.000 1.173 51 H CA -1.016 54.580 56.048 -0.754 0.000 1.147 51 H CB 0.962 29.892 29.762 -1.386 0.000 1.805 51 H HN 0.397 nan 8.280 nan 0.000 0.553 52 S N 0.929 116.671 115.700 0.070 0.000 2.661 52 S HA 0.190 4.660 4.470 0.001 0.000 0.265 52 S C -0.203 174.490 174.600 0.155 0.000 1.225 52 S CA -0.741 57.572 58.200 0.188 0.000 0.986 52 S CB 0.441 63.790 63.200 0.250 0.000 1.008 52 S HN 0.714 nan 8.310 nan 0.000 0.565 53 D N 0.397 120.859 120.400 0.104 0.000 2.339 53 D HA 0.293 4.933 4.640 0.001 0.000 0.245 53 D C -0.194 176.140 176.300 0.056 0.000 1.115 53 D CA -0.282 53.764 54.000 0.076 0.000 0.917 53 D CB 0.555 41.379 40.800 0.040 0.000 1.192 53 D HN 0.406 nan 8.370 nan 0.000 0.428 54 L N 1.169 122.425 121.223 0.054 0.000 2.349 54 L HA 0.360 4.701 4.340 0.001 0.000 0.275 54 L C 0.010 176.870 176.870 -0.017 0.000 1.115 54 L CA 0.561 55.427 54.840 0.043 0.000 0.820 54 L CB 0.964 43.076 42.059 0.089 0.000 1.135 54 L HN 0.303 nan 8.230 nan 0.000 0.445 55 S N 3.420 119.030 115.700 -0.151 0.000 2.776 55 S HA 0.881 5.351 4.470 0.001 0.000 0.292 55 S C -1.317 173.130 174.600 -0.256 0.000 1.187 55 S CA -0.362 57.646 58.200 -0.321 0.000 0.834 55 S CB 0.898 63.775 63.200 -0.538 0.000 1.199 55 S HN 0.612 nan 8.310 nan 0.000 0.514 56 F N -0.812 119.036 119.950 -0.169 0.000 2.711 56 F HA 0.849 5.376 4.527 0.001 0.000 0.313 56 F C -0.494 175.407 175.800 0.168 0.000 1.141 56 F CA -0.884 57.085 58.000 -0.051 0.000 0.941 56 F CB 0.861 39.617 39.000 -0.407 0.000 1.349 56 F HN 0.410 nan 8.300 nan 0.000 0.464 57 S N 0.317 116.253 115.700 0.394 0.000 2.758 57 S HA 0.343 4.814 4.470 0.001 0.000 0.292 57 S C 0.673 175.281 174.600 0.012 0.000 1.131 57 S CA -0.771 57.523 58.200 0.156 0.000 0.997 57 S CB 1.582 64.819 63.200 0.061 0.000 1.111 57 S HN 0.681 nan 8.310 nan 0.000 0.552 58 K N 1.828 122.145 120.400 -0.140 0.000 2.107 58 K HA -0.188 4.132 4.320 0.001 0.000 0.211 58 K C 1.121 177.353 176.600 -0.615 0.000 1.049 58 K CA 1.911 57.993 56.287 -0.342 0.000 0.927 58 K CB -0.400 31.960 32.500 -0.233 0.000 0.714 58 K HN 0.666 nan 8.250 nan 0.000 0.452 59 D N -1.209 118.964 120.400 -0.380 0.000 2.324 59 D HA -0.130 4.510 4.640 0.001 0.000 0.235 59 D C -0.324 175.808 176.300 -0.280 0.000 1.095 59 D CA -0.066 53.720 54.000 -0.357 0.000 0.871 59 D CB -0.658 40.064 40.800 -0.131 0.000 0.906 59 D HN 0.537 nan 8.370 nan 0.000 0.522 60 W N 0.201 121.447 121.300 -0.090 0.000 2.303 60 W HA -0.271 4.389 4.660 0.001 0.000 0.267 60 W C 0.217 176.498 176.519 -0.396 0.000 1.054 60 W CA 0.297 57.438 57.345 -0.339 0.000 0.501 60 W CB -2.597 26.634 29.460 -0.382 0.000 2.076 60 W HN 0.216 nan 8.180 nan 0.000 1.317 61 S N 0.572 116.248 115.700 -0.041 0.000 2.513 61 S HA 0.643 5.114 4.470 0.001 0.000 0.276 61 S C -0.122 174.399 174.600 -0.132 0.000 1.254 61 S CA -0.785 57.378 58.200 -0.060 0.000 1.053 61 S CB 0.715 63.936 63.200 0.034 0.000 0.958 61 S HN 0.090 nan 8.310 nan 0.000 0.491 62 F N 2.430 122.205 119.950 -0.290 0.000 2.406 62 F HA 0.485 5.013 4.527 0.001 0.000 0.327 62 F C 0.271 175.896 175.800 -0.290 0.000 1.153 62 F CA -0.311 57.427 58.000 -0.436 0.000 1.218 62 F CB 0.654 39.095 39.000 -0.932 0.000 1.215 62 F HN 0.765 nan 8.300 nan 0.000 0.570 63 Y N 0.161 120.544 120.300 0.139 0.000 2.442 63 Y HA 0.752 5.303 4.550 0.001 0.000 0.330 63 Y C -2.107 173.968 175.900 0.292 0.000 1.100 63 Y CA -1.605 56.629 58.100 0.223 0.000 1.034 63 Y CB 0.668 39.193 38.460 0.108 0.000 1.285 63 Y HN 0.428 nan 8.280 nan 0.000 0.440 64 L N 4.261 125.720 121.223 0.394 0.000 2.309 64 L HA 0.658 4.999 4.340 0.001 0.000 0.261 64 L C -1.527 175.619 176.870 0.459 0.000 1.021 64 L CA -1.427 53.633 54.840 0.365 0.000 0.823 64 L CB 2.400 44.703 42.059 0.406 0.000 1.366 64 L HN 0.709 nan 8.230 nan 0.000 0.423 65 L N 1.355 122.845 121.223 0.445 0.000 2.372 65 L HA 0.480 4.820 4.340 0.001 0.000 0.274 65 L C -1.568 175.547 176.870 0.410 0.000 0.988 65 L CA -0.161 54.972 54.840 0.489 0.000 0.833 65 L CB 1.066 43.397 42.059 0.453 0.000 1.236 65 L HN 0.237 nan 8.230 nan 0.000 0.410 66 Y N 6.014 126.444 120.300 0.217 0.000 2.385 66 Y HA 0.519 5.070 4.550 0.002 0.000 0.341 66 Y C -0.592 175.369 175.900 0.101 0.000 0.965 66 Y CA -0.301 57.865 58.100 0.110 0.000 1.180 66 Y CB 0.743 39.222 38.460 0.032 0.000 1.139 66 Y HN 0.582 nan 8.280 nan 0.000 0.502 67 Y N 0.658 121.025 120.300 0.112 0.000 2.446 67 Y HA 0.897 5.447 4.550 0.000 0.000 0.345 67 Y C -0.068 175.891 175.900 0.098 0.000 0.984 67 Y CA -0.975 57.181 58.100 0.093 0.000 1.058 67 Y CB 2.173 40.700 38.460 0.111 0.000 1.220 67 Y HN 0.528 nan 8.280 nan 0.000 0.455 68 T N 0.661 115.328 114.554 0.188 0.000 2.676 68 T HA 0.418 4.768 4.350 0.001 0.000 0.299 68 T C -2.222 172.448 174.700 -0.050 0.000 1.657 68 T CA -0.720 61.406 62.100 0.044 0.000 0.985 68 T CB 1.378 70.217 68.868 -0.049 0.000 1.926 68 T HN 0.736 nan 8.240 nan 0.000 0.456 69 E N 0.898 121.040 120.200 -0.097 0.000 2.367 69 E HA 0.534 4.884 4.350 0.001 0.000 0.292 69 E C -1.563 175.074 176.600 0.063 0.000 0.900 69 E CA -0.329 55.981 56.400 -0.150 0.000 0.807 69 E CB 1.445 31.024 29.700 -0.203 0.000 1.337 69 E HN 0.595 nan 8.360 nan 0.000 0.394 70 F N -1.214 118.571 119.950 -0.275 0.000 2.926 70 F HA 0.609 5.136 4.527 0.000 0.000 0.321 70 F C -1.343 174.364 175.800 -0.156 0.000 1.168 70 F CA -1.018 56.862 58.000 -0.200 0.000 0.890 70 F CB 1.273 40.084 39.000 -0.315 0.000 1.357 70 F HN -0.062 nan 8.300 nan 0.000 0.468 71 T N 3.082 117.429 114.554 -0.345 0.000 2.809 71 T HA 0.454 4.805 4.350 0.001 0.000 0.296 71 T C -2.773 171.717 174.700 -0.350 0.000 1.015 71 T CA -1.226 60.625 62.100 -0.415 0.000 0.954 71 T CB 1.339 70.132 68.868 -0.125 0.000 0.950 71 T HN 0.437 nan 8.240 nan 0.000 0.450 72 P HA 0.141 nan 4.420 nan 0.000 0.237 72 P C 0.190 177.588 177.300 0.162 0.000 1.788 72 P CA -0.392 62.680 63.100 -0.046 0.000 1.061 72 P CB -0.983 30.708 31.700 -0.014 0.000 1.967 73 T N -1.534 113.133 114.554 0.188 0.000 2.913 73 T HA 0.168 4.519 4.350 0.001 0.000 0.297 73 T C 0.954 175.781 174.700 0.211 0.000 1.029 73 T CA -0.668 61.528 62.100 0.159 0.000 1.104 73 T CB 1.055 69.996 68.868 0.121 0.000 0.964 73 T HN 0.254 nan 8.240 nan 0.000 0.532 74 E N 0.547 120.838 120.200 0.150 0.000 2.416 74 E HA 0.065 4.416 4.350 0.001 0.000 0.189 74 E C 0.689 177.356 176.600 0.111 0.000 1.091 74 E CA -0.001 56.482 56.400 0.139 0.000 0.889 74 E CB -0.114 29.642 29.700 0.093 0.000 1.015 74 E HN 0.657 nan 8.360 nan 0.000 0.479 75 K N 0.705 121.172 120.400 0.112 0.000 2.413 75 K HA 0.149 4.470 4.320 0.001 0.000 0.204 75 K C -0.585 176.061 176.600 0.077 0.000 1.041 75 K CA -0.073 56.262 56.287 0.079 0.000 1.082 75 K CB 0.733 33.268 32.500 0.057 0.000 0.871 75 K HN -0.040 nan 8.250 nan 0.000 0.535 76 D N 1.608 122.081 120.400 0.122 0.000 2.696 76 D HA 0.197 4.838 4.640 0.001 0.000 0.251 76 D C -0.692 175.669 176.300 0.100 0.000 1.188 76 D CA -0.304 53.736 54.000 0.066 0.000 0.876 76 D CB 1.494 42.351 40.800 0.095 0.000 1.334 76 D HN -0.036 nan 8.370 nan 0.000 0.540 77 E N 1.375 121.554 120.200 -0.035 0.000 2.314 77 E HA 0.470 4.821 4.350 0.001 0.000 0.262 77 E C -0.559 175.919 176.600 -0.203 0.000 1.093 77 E CA -0.445 55.984 56.400 0.049 0.000 0.908 77 E CB 1.439 31.161 29.700 0.036 0.000 1.091 77 E HN 0.389 nan 8.360 nan 0.000 0.425 78 Y N -1.262 119.156 120.300 0.198 0.000 3.175 78 Y HA 0.489 5.040 4.550 0.001 0.000 0.294 78 Y C 0.615 176.574 175.900 0.098 0.000 1.750 78 Y CA -0.489 57.660 58.100 0.083 0.000 1.054 78 Y CB 0.613 39.017 38.460 -0.093 0.000 1.465 78 Y HN 0.579 nan 8.280 nan 0.000 0.535 79 A N -0.577 122.396 122.820 0.254 0.000 2.417 79 A HA 0.174 4.494 4.320 0.001 0.000 0.224 79 A C 0.265 177.884 177.584 0.057 0.000 2.273 79 A CA 0.229 52.330 52.037 0.108 0.000 1.018 79 A CB -0.942 18.091 19.000 0.055 0.000 1.400 79 A HN 0.695 nan 8.150 nan 0.000 0.580 80 c N 1.605 120.224 118.600 0.033 0.000 2.012 80 c HA 0.177 4.748 4.570 0.001 0.000 0.398 80 c C 0.856 174.931 174.090 -0.026 0.000 1.533 80 c CA 0.865 57.185 56.329 -0.015 0.000 1.483 80 c CB -1.568 40.936 42.510 -0.009 0.000 2.626 80 c HN 0.535 nan 8.230 nan 0.000 0.572 81 R N 4.462 124.922 120.500 -0.066 0.000 2.473 81 R HA 0.644 4.985 4.340 0.001 0.000 0.303 81 R C -1.680 174.551 176.300 -0.115 0.000 1.002 81 R CA -0.503 55.555 56.100 -0.070 0.000 0.884 81 R CB 1.111 31.378 30.300 -0.055 0.000 1.173 81 R HN 0.599 nan 8.270 nan 0.000 0.464 82 V N 4.156 124.003 119.914 -0.113 0.000 2.495 82 V HA 0.388 4.509 4.120 0.001 0.000 0.298 82 V C -0.597 175.431 176.094 -0.110 0.000 1.031 82 V CA -0.903 61.304 62.300 -0.156 0.000 0.871 82 V CB 1.830 33.541 31.823 -0.187 0.000 0.988 82 V HN 0.785 nan 8.190 nan 0.000 0.432 83 N N 2.551 121.186 118.700 -0.109 0.000 2.284 83 N HA 0.487 5.228 4.740 0.001 0.000 0.300 83 N C -1.080 174.422 175.510 -0.014 0.000 1.047 83 N CA -0.516 52.501 53.050 -0.056 0.000 0.821 83 N CB 1.441 39.895 38.487 -0.055 0.000 1.337 83 N HN 0.875 nan 8.380 nan 0.000 0.482 84 H N 2.346 121.352 119.070 -0.106 0.000 2.946 84 H HA 0.250 4.807 4.556 0.001 0.000 0.365 84 H C 0.257 175.562 175.328 -0.038 0.000 1.197 84 H CA -0.794 55.201 56.048 -0.088 0.000 1.131 84 H CB 2.031 31.735 29.762 -0.098 0.000 1.849 84 H HN 0.359 nan 8.280 nan 0.000 0.555 85 V N 2.498 121.998 119.914 -0.689 0.000 2.469 85 V HA -0.223 3.898 4.120 0.001 0.000 0.251 85 V C 1.559 177.524 176.094 -0.216 0.000 1.064 85 V CA 2.865 64.917 62.300 -0.415 0.000 1.066 85 V CB -0.542 31.024 31.823 -0.429 0.000 0.667 85 V HN 0.879 nan 8.190 nan 0.000 0.461 86 T N 0.118 114.591 114.554 -0.136 0.000 2.851 86 T HA 0.132 4.483 4.350 0.001 0.000 0.262 86 T C 0.841 175.571 174.700 0.049 0.000 1.043 86 T CA 0.397 62.528 62.100 0.051 0.000 1.140 86 T CB -0.225 68.763 68.868 0.200 0.000 0.872 86 T HN 0.330 nan 8.240 nan 0.000 0.446 87 L N 3.009 124.271 121.223 0.064 0.000 2.418 87 L HA 0.155 4.495 4.340 0.001 0.000 0.274 87 L C 1.573 178.446 176.870 0.006 0.000 1.135 87 L CA -0.486 54.376 54.840 0.037 0.000 0.870 87 L CB 0.916 42.998 42.059 0.039 0.000 1.154 87 L HN 0.251 nan 8.230 nan 0.000 0.462 88 S N 1.819 117.521 115.700 0.004 0.000 2.527 88 S HA -0.004 4.467 4.470 0.001 0.000 0.222 88 S C 0.434 175.029 174.600 -0.009 0.000 0.985 88 S CA -0.055 58.141 58.200 -0.006 0.000 0.921 88 S CB 0.152 63.350 63.200 -0.002 0.000 0.772 88 S HN 0.726 nan 8.310 nan 0.000 0.529 89 Q N 0.949 120.746 119.800 -0.006 0.000 2.295 89 Q HA 0.422 4.763 4.340 0.001 0.000 0.268 89 Q C -3.181 172.812 176.000 -0.011 0.000 1.010 89 Q CA -2.064 53.733 55.803 -0.010 0.000 0.856 89 Q CB 1.681 30.415 28.738 -0.007 0.000 1.349 89 Q HN 0.031 nan 8.270 nan 0.000 0.412 90 P HA -0.092 nan 4.420 nan 0.000 0.259 90 P C -1.254 176.034 177.300 -0.020 0.000 1.163 90 P CA 0.463 63.547 63.100 -0.025 0.000 0.760 90 P CB 0.346 32.027 31.700 -0.032 0.000 0.762 91 K N 4.130 124.517 120.400 -0.023 0.000 2.276 91 K HA 0.311 4.632 4.320 0.001 0.000 0.285 91 K C -0.458 176.130 176.600 -0.020 0.000 1.062 91 K CA -0.396 55.882 56.287 -0.016 0.000 0.918 91 K CB 0.191 32.682 32.500 -0.015 0.000 1.055 91 K HN 0.429 nan 8.250 nan 0.000 0.477 92 I N 4.860 125.426 120.570 -0.007 0.000 2.354 92 I HA 0.193 4.363 4.170 0.001 0.000 0.286 92 I C -0.646 175.482 176.117 0.018 0.000 1.007 92 I CA -1.042 60.257 61.300 -0.001 0.000 1.167 92 I CB 1.780 39.780 38.000 -0.000 0.000 1.320 92 I HN 0.185 nan 8.210 nan 0.000 0.458 93 V N 7.082 127.014 119.914 0.029 0.000 2.357 93 V HA 0.288 4.408 4.120 0.001 0.000 0.284 93 V C 0.320 176.469 176.094 0.092 0.000 1.018 93 V CA -0.821 61.512 62.300 0.056 0.000 0.841 93 V CB 1.573 33.433 31.823 0.061 0.000 0.991 93 V HN 0.643 nan 8.190 nan 0.000 0.437 94 K N 3.064 123.523 120.400 0.099 0.000 2.258 94 K HA 0.188 4.508 4.320 0.001 0.000 0.264 94 K C -0.586 176.143 176.600 0.215 0.000 1.007 94 K CA -0.339 56.035 56.287 0.146 0.000 0.941 94 K CB 1.133 33.697 32.500 0.106 0.000 0.966 94 K HN 0.674 nan 8.250 nan 0.000 0.480 95 W N 2.482 123.832 121.300 0.084 0.000 2.376 95 W HA 0.197 4.859 4.660 0.002 0.000 0.322 95 W C -0.828 175.755 176.519 0.106 0.000 1.160 95 W CA -0.115 57.287 57.345 0.096 0.000 1.218 95 W CB 0.916 30.432 29.460 0.094 0.000 1.205 95 W HN 0.399 nan 8.180 nan 0.000 0.559 96 D N 4.375 124.354 120.400 -0.702 0.000 2.763 96 D HA 0.133 4.774 4.640 0.001 0.000 0.235 96 D C 0.938 176.711 176.300 -0.879 0.000 1.334 96 D CA -0.543 52.993 54.000 -0.774 0.000 0.950 96 D CB 1.456 42.077 40.800 -0.298 0.000 1.433 96 D HN 0.656 nan 8.370 nan 0.000 0.580 97 R N 2.198 122.095 120.500 -1.005 0.000 2.316 97 R HA -0.014 4.327 4.340 0.001 0.000 0.202 97 R C -0.288 175.912 176.300 -0.167 0.000 1.029 97 R CA 0.665 56.513 56.100 -0.419 0.000 1.018 97 R CB 0.124 30.292 30.300 -0.220 0.000 0.888 97 R HN 0.134 nan 8.270 nan 0.000 0.471 98 D N 0.823 121.108 120.400 -0.192 0.000 2.317 98 D HA 0.058 4.699 4.640 0.001 0.000 0.211 98 D C 0.817 177.077 176.300 -0.066 0.000 0.966 98 D CA 1.032 54.974 54.000 -0.097 0.000 0.876 98 D CB 0.161 40.906 40.800 -0.092 0.000 0.927 98 D HN 0.333 nan 8.370 nan 0.000 0.519 99 M N 0.000 119.553 119.600 -0.079 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.282 55.300 -0.029 0.000 0.988 99 M CB 0.000 32.585 32.600 -0.025 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411