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 3jts_1_H 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 0.000 176.140 176.117 0.039 0.000 1.063 1 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 1 I CB 0.000 37.976 38.000 -0.040 0.000 1.214 2 Q N 2.223 122.069 119.800 0.076 0.000 2.310 2 Q HA 0.657 4.994 4.340 -0.006 0.000 0.270 2 Q C -1.305 174.805 176.000 0.183 0.000 1.025 2 Q CA -0.918 54.975 55.803 0.151 0.000 0.772 2 Q CB 2.481 31.278 28.738 0.099 0.000 1.253 2 Q HN 0.414 nan 8.270 nan 0.000 0.450 3 R N 1.412 122.088 120.500 0.293 0.000 2.437 3 R HA 0.365 4.701 4.340 -0.006 0.000 0.310 3 R C -0.454 176.065 176.300 0.364 0.000 0.955 3 R CA -0.527 55.739 56.100 0.276 0.000 0.851 3 R CB 2.109 32.560 30.300 0.252 0.000 1.161 3 R HN 0.506 nan 8.270 nan 0.000 0.446 4 T N 4.197 118.917 114.554 0.277 0.000 2.897 4 T HA 0.288 4.634 4.350 -0.006 0.000 0.294 4 T C -2.060 172.757 174.700 0.194 0.000 1.004 4 T CA -1.553 60.711 62.100 0.273 0.000 1.106 4 T CB 0.726 69.707 68.868 0.189 0.000 0.949 4 T HN 0.302 nan 8.240 nan 0.000 0.520 5 P HA 0.211 nan 4.420 nan 0.000 0.271 5 P C -0.736 176.609 177.300 0.076 0.000 1.218 5 P CA -0.272 62.877 63.100 0.082 0.000 0.780 5 P CB 0.628 32.184 31.700 -0.240 0.000 0.901 6 K N 2.030 122.493 120.400 0.104 0.000 2.118 6 K HA 0.541 4.858 4.320 -0.006 0.000 0.264 6 K C 0.014 176.652 176.600 0.062 0.000 1.000 6 K CA -0.669 55.669 56.287 0.085 0.000 0.929 6 K CB 0.722 33.284 32.500 0.104 0.000 1.021 6 K HN 0.372 nan 8.250 nan 0.000 0.463 7 I N 1.899 122.518 120.570 0.082 0.000 2.545 7 I HA 0.286 4.452 4.170 -0.006 0.000 0.292 7 I C -0.606 175.615 176.117 0.174 0.000 1.040 7 I CA -0.636 60.723 61.300 0.097 0.000 1.068 7 I CB 1.695 39.733 38.000 0.062 0.000 1.251 7 I HN 0.605 nan 8.210 nan 0.000 0.424 8 Q N 4.160 124.120 119.800 0.267 0.000 2.305 8 Q HA 0.602 4.939 4.340 -0.006 0.000 0.271 8 Q C -1.398 174.852 176.000 0.417 0.000 1.046 8 Q CA -0.730 55.289 55.803 0.360 0.000 0.798 8 Q CB 3.605 32.594 28.738 0.419 0.000 1.286 8 Q HN 0.413 nan 8.270 nan 0.000 0.435 9 V N 3.668 123.808 119.914 0.377 0.000 2.378 9 V HA 0.584 4.701 4.120 -0.006 0.000 0.288 9 V C -1.009 175.367 176.094 0.471 0.000 1.016 9 V CA -0.620 61.847 62.300 0.279 0.000 0.840 9 V CB -0.053 31.915 31.823 0.240 0.000 0.994 9 V HN 0.733 nan 8.190 nan 0.000 0.431 10 Y N 1.877 122.271 120.300 0.156 0.000 2.705 10 Y HA 0.849 5.395 4.550 -0.006 0.000 0.332 10 Y C -0.293 175.623 175.900 0.027 0.000 1.221 10 Y CA -1.378 56.860 58.100 0.231 0.000 1.059 10 Y CB 1.130 39.699 38.460 0.181 0.000 1.298 10 Y HN 0.457 nan 8.280 nan 0.000 0.459 11 S N 0.383 116.253 115.700 0.284 0.000 2.537 11 S HA 0.464 4.930 4.470 -0.006 0.000 0.301 11 S C 0.618 175.306 174.600 0.146 0.000 1.092 11 S CA -0.865 57.403 58.200 0.113 0.000 1.048 11 S CB 2.381 65.734 63.200 0.256 0.000 1.053 11 S HN 0.945 nan 8.310 nan 0.000 0.501 12 R N 0.772 121.265 120.500 -0.012 0.000 2.091 12 R HA -0.095 4.241 4.340 -0.006 0.000 0.238 12 R C 0.083 176.180 176.300 -0.338 0.000 1.136 12 R CA 1.456 57.415 56.100 -0.236 0.000 0.959 12 R CB -0.127 29.894 30.300 -0.465 0.000 0.856 12 R HN 0.805 nan 8.270 nan 0.000 0.437 13 H N -1.183 117.993 119.070 0.176 0.000 2.834 13 H HA 0.375 4.927 4.556 -0.006 0.000 0.369 13 H C -2.456 172.972 175.328 0.166 0.000 1.174 13 H CA -3.011 53.121 56.048 0.140 0.000 1.165 13 H CB 0.849 30.675 29.762 0.107 0.000 1.820 13 H HN -0.027 nan 8.280 nan 0.000 0.558 14 P HA 0.053 nan 4.420 nan 0.000 0.265 14 P C -0.454 176.982 177.300 0.226 0.000 1.187 14 P CA 0.026 63.260 63.100 0.224 0.000 0.766 14 P CB 0.357 32.149 31.700 0.153 0.000 0.820 15 A N 2.494 125.474 122.820 0.267 0.000 2.401 15 A HA 0.280 4.597 4.320 -0.006 0.000 0.259 15 A C 0.122 177.795 177.584 0.147 0.000 1.103 15 A CA 0.015 52.207 52.037 0.258 0.000 0.789 15 A CB -0.221 19.072 19.000 0.489 0.000 1.035 15 A HN 0.579 nan 8.150 nan 0.000 0.491 16 E N 1.846 122.098 120.200 0.086 0.000 2.224 16 E HA 0.188 4.535 4.350 -0.006 0.000 0.265 16 E C -0.877 175.737 176.600 0.024 0.000 0.878 16 E CA -0.426 56.004 56.400 0.050 0.000 0.759 16 E CB 0.889 30.607 29.700 0.030 0.000 1.164 16 E HN 0.801 nan 8.360 nan 0.000 0.414 17 N N 2.983 121.704 118.700 0.036 0.000 2.410 17 N HA 0.111 4.847 4.740 -0.006 0.000 0.281 17 N C 0.447 175.959 175.510 0.003 0.000 1.241 17 N CA 0.717 53.787 53.050 0.033 0.000 0.998 17 N CB 0.461 38.975 38.487 0.045 0.000 1.376 17 N HN 0.787 nan 8.380 nan 0.000 0.490 18 G N 1.602 110.385 108.800 -0.029 0.000 3.033 18 G HA2 -0.208 3.748 3.960 -0.006 0.000 0.196 18 G HA3 -0.208 3.748 3.960 -0.006 0.000 0.196 18 G C -0.071 174.791 174.900 -0.064 0.000 1.078 18 G CA -0.626 44.452 45.100 -0.038 0.000 0.805 18 G HN 0.285 nan 8.290 nan 0.000 0.472 19 K N 1.680 122.044 120.400 -0.060 0.000 2.380 19 K HA 0.458 4.774 4.320 -0.006 0.000 0.267 19 K C 0.546 177.071 176.600 -0.124 0.000 0.990 19 K CA 0.144 56.391 56.287 -0.066 0.000 0.946 19 K CB 1.207 33.685 32.500 -0.035 0.000 0.937 19 K HN 0.298 nan 8.250 nan 0.000 0.491 20 S N 1.367 116.999 115.700 -0.112 0.000 2.592 20 S HA 0.197 4.663 4.470 -0.006 0.000 0.271 20 S C -0.021 174.490 174.600 -0.149 0.000 1.326 20 S CA -0.350 57.748 58.200 -0.171 0.000 1.024 20 S CB 0.339 63.462 63.200 -0.127 0.000 0.921 20 S HN 0.648 nan 8.310 nan 0.000 0.527 21 N N 0.722 119.255 118.700 -0.280 0.000 3.339 21 N HA 0.387 5.124 4.740 -0.006 0.000 0.275 21 N C -2.168 173.227 175.510 -0.192 0.000 1.514 21 N CA -0.430 52.552 53.050 -0.113 0.000 0.879 21 N CB 0.762 39.169 38.487 -0.133 0.000 1.557 21 N HN 0.526 nan 8.380 nan 0.000 0.524 22 F N 0.942 120.992 119.950 0.167 0.000 2.540 22 F HA 0.499 5.023 4.527 -0.006 0.000 0.317 22 F C 0.000 175.807 175.800 0.011 0.000 1.104 22 F CA -0.761 57.337 58.000 0.163 0.000 0.913 22 F CB 1.639 40.648 39.000 0.016 0.000 1.170 22 F HN 0.215 nan 8.300 nan 0.000 0.450 23 L N 4.426 125.519 121.223 -0.218 0.000 2.276 23 L HA 0.484 4.820 4.340 -0.006 0.000 0.286 23 L C -0.845 175.794 176.870 -0.384 0.000 1.061 23 L CA -0.212 54.183 54.840 -0.741 0.000 0.807 23 L CB 0.227 41.435 42.059 -1.418 0.000 1.177 23 L HN 0.455 nan 8.230 nan 0.000 0.429 24 N N 3.492 121.899 118.700 -0.488 0.000 2.362 24 N HA 0.409 5.146 4.740 -0.006 0.000 0.298 24 N C -1.388 173.842 175.510 -0.465 0.000 1.048 24 N CA -0.306 52.447 53.050 -0.495 0.000 0.858 24 N CB 1.784 39.687 38.487 -0.973 0.000 1.218 24 N HN 0.603 nan 8.380 nan 0.000 0.488 25 c N 3.923 122.436 118.600 -0.144 0.000 2.356 25 c HA 0.398 4.964 4.570 -0.006 0.000 0.324 25 c C -1.009 173.220 174.090 0.232 0.000 1.167 25 c CA -0.795 55.539 56.329 0.008 0.000 1.420 25 c CB -1.338 41.166 42.510 -0.011 0.000 2.036 25 c HN 0.678 nan 8.230 nan 0.000 0.435 26 Y N 6.840 127.254 120.300 0.191 0.000 2.454 26 Y HA 0.527 5.075 4.550 -0.005 0.000 0.345 26 Y C 0.104 176.156 175.900 0.254 0.000 0.970 26 Y CA -0.452 57.825 58.100 0.294 0.000 1.204 26 Y CB 0.941 39.646 38.460 0.408 0.000 1.122 26 Y HN 0.653 nan 8.280 nan 0.000 0.514 27 V N 3.717 123.620 119.914 -0.019 0.000 2.394 27 V HA 0.893 5.010 4.120 -0.006 0.000 0.282 27 V C -0.428 175.672 176.094 0.011 0.000 1.031 27 V CA -0.318 61.945 62.300 -0.063 0.000 0.881 27 V CB 0.694 32.428 31.823 -0.149 0.000 0.982 27 V HN 0.788 nan 8.190 nan 0.000 0.451 28 S N 1.811 117.571 115.700 0.100 0.000 2.570 28 S HA 0.832 5.299 4.470 -0.006 0.000 0.270 28 S C 0.496 175.279 174.600 0.306 0.000 1.149 28 S CA -0.060 58.254 58.200 0.191 0.000 0.837 28 S CB 1.304 64.401 63.200 -0.172 0.000 1.124 28 S HN 2.571 nan 8.310 nan 0.000 0.465 29 G N 0.448 109.381 108.800 0.221 0.000 2.143 29 G HA2 -0.169 3.787 3.960 -0.006 0.000 0.248 29 G HA3 -0.169 3.787 3.960 -0.006 0.000 0.248 29 G C -0.271 174.772 174.900 0.238 0.000 0.991 29 G CA 0.503 45.712 45.100 0.183 0.000 0.689 29 G HN 1.638 nan 8.290 nan 0.000 0.522 30 F N -0.937 119.097 119.950 0.140 0.000 2.497 30 F HA 0.931 5.453 4.527 -0.008 0.000 0.331 30 F C 0.105 176.090 175.800 0.309 0.000 1.060 30 F CA -2.163 55.885 58.000 0.079 0.000 0.989 30 F CB 1.382 40.206 39.000 -0.294 0.000 1.245 30 F HN 0.196 nan 8.300 nan 0.000 0.486 31 H N 0.671 119.954 119.070 0.355 0.000 3.151 31 H HA 0.299 4.851 4.556 -0.007 0.000 0.333 31 H C -3.109 172.488 175.328 0.448 0.000 1.093 31 H CA -1.365 54.908 56.048 0.376 0.000 1.342 31 H CB 2.969 32.898 29.762 0.277 0.000 1.983 31 H HN 0.484 nan 8.280 nan 0.000 0.503 32 P HA 0.042 nan 4.420 nan 0.000 0.279 32 P C 0.763 177.927 177.300 -0.227 0.000 1.282 32 P CA -0.145 62.883 63.100 -0.119 0.000 0.788 32 P CB 0.824 32.519 31.700 -0.009 0.000 1.139 33 S N -2.014 113.167 115.700 -0.864 0.000 2.469 33 S HA -0.099 4.368 4.470 -0.006 0.000 0.238 33 S C 0.525 175.040 174.600 -0.141 0.000 0.998 33 S CA 0.571 58.210 58.200 -0.936 0.000 0.957 33 S CB -1.073 61.277 63.200 -1.417 0.000 0.764 33 S HN 0.367 nan 8.310 nan 0.000 0.514 34 D N 2.024 122.393 120.400 -0.052 0.000 2.359 34 D HA 0.247 4.884 4.640 -0.006 0.000 0.273 34 D C -0.359 176.025 176.300 0.140 0.000 1.362 34 D CA 0.528 54.551 54.000 0.038 0.000 1.010 34 D CB 0.182 40.994 40.800 0.020 0.000 1.090 34 D HN 0.459 nan 8.370 nan 0.000 0.521 35 I N 0.768 121.378 120.570 0.067 0.000 2.865 35 I HA 0.239 4.406 4.170 -0.006 0.000 0.302 35 I C -1.100 174.978 176.117 -0.066 0.000 1.140 35 I CA -0.922 60.360 61.300 -0.029 0.000 1.021 35 I CB 2.852 40.650 38.000 -0.337 0.000 1.233 35 I HN 0.043 nan 8.210 nan 0.000 0.427 36 E N 5.987 126.113 120.200 -0.123 0.000 2.185 36 E HA 0.567 4.913 4.350 -0.006 0.000 0.261 36 E C -2.051 174.383 176.600 -0.276 0.000 0.879 36 E CA -0.568 55.742 56.400 -0.151 0.000 0.756 36 E CB 1.952 31.593 29.700 -0.098 0.000 1.152 36 E HN 0.407 nan 8.360 nan 0.000 0.416 37 V N 4.653 124.300 119.914 -0.444 0.000 2.531 37 V HA 0.422 4.538 4.120 -0.006 0.000 0.301 37 V C -0.775 175.000 176.094 -0.532 0.000 1.034 37 V CA -0.815 61.076 62.300 -0.681 0.000 0.865 37 V CB 2.007 32.948 31.823 -1.469 0.000 0.995 37 V HN 0.733 nan 8.190 nan 0.000 0.424 38 D N 3.347 123.548 120.400 -0.331 0.000 2.780 38 D HA 0.529 5.166 4.640 -0.006 0.000 0.242 38 D C -1.202 175.010 176.300 -0.148 0.000 1.135 38 D CA -0.429 53.453 54.000 -0.196 0.000 0.859 38 D CB 2.735 43.457 40.800 -0.130 0.000 1.530 38 D HN 0.173 nan 8.370 nan 0.000 0.493 39 L N 1.920 123.079 121.223 -0.106 0.000 2.289 39 L HA 0.467 4.804 4.340 -0.006 0.000 0.285 39 L C -0.144 176.706 176.870 -0.035 0.000 1.049 39 L CA -0.383 54.408 54.840 -0.082 0.000 0.804 39 L CB 0.967 42.960 42.059 -0.110 0.000 1.195 39 L HN 0.215 nan 8.230 nan 0.000 0.428 40 L N 3.213 124.437 121.223 0.002 0.000 2.329 40 L HA 0.555 4.892 4.340 -0.006 0.000 0.279 40 L C -0.054 176.856 176.870 0.067 0.000 1.014 40 L CA -0.777 54.074 54.840 0.018 0.000 0.814 40 L CB 1.764 43.822 42.059 -0.002 0.000 1.257 40 L HN 0.536 nan 8.230 nan 0.000 0.424 41 K N 3.184 123.596 120.400 0.020 0.000 2.265 41 K HA 0.256 4.573 4.320 -0.006 0.000 0.267 41 K C 0.136 176.631 176.600 -0.175 0.000 0.994 41 K CA -0.459 55.754 56.287 -0.123 0.000 0.860 41 K CB 0.664 33.173 32.500 0.016 0.000 1.099 41 K HN 0.583 nan 8.250 nan 0.000 0.448 42 N N 3.108 121.642 118.700 -0.277 0.000 2.678 42 N HA -0.258 4.479 4.740 -0.006 0.000 0.249 42 N C 0.596 176.056 175.510 -0.083 0.000 1.119 42 N CA 1.630 54.583 53.050 -0.161 0.000 0.718 42 N CB -0.888 37.517 38.487 -0.137 0.000 1.060 42 N HN 1.093 nan 8.380 nan 0.000 0.552 43 G N -1.065 107.696 108.800 -0.065 0.000 2.308 43 G HA2 -0.293 3.664 3.960 -0.006 0.000 0.221 43 G HA3 -0.293 3.664 3.960 -0.006 0.000 0.221 43 G C -0.109 174.773 174.900 -0.030 0.000 1.032 43 G CA 0.341 45.420 45.100 -0.036 0.000 0.623 43 G HN 0.511 nan 8.290 nan 0.000 0.506 44 E N 1.136 121.317 120.200 -0.032 0.000 2.366 44 E HA 0.409 4.755 4.350 -0.006 0.000 0.266 44 E C 0.615 177.205 176.600 -0.016 0.000 1.051 44 E CA -0.611 55.776 56.400 -0.022 0.000 0.884 44 E CB 0.896 30.585 29.700 -0.019 0.000 1.006 44 E HN 0.366 nan 8.360 nan 0.000 0.417 45 R N 2.891 123.381 120.500 -0.016 0.000 2.438 45 R HA 0.156 4.492 4.340 -0.006 0.000 0.287 45 R C -0.292 176.003 176.300 -0.008 0.000 1.077 45 R CA -0.283 55.806 56.100 -0.018 0.000 1.034 45 R CB 0.342 30.626 30.300 -0.026 0.000 0.993 45 R HN 0.484 nan 8.270 nan 0.000 0.459 46 I N 4.033 124.599 120.570 -0.006 0.000 2.519 46 I HA -0.027 4.140 4.170 -0.006 0.000 0.287 46 I C 1.393 177.503 176.117 -0.012 0.000 1.047 46 I CA -0.269 61.032 61.300 0.002 0.000 1.381 46 I CB 1.304 39.305 38.000 0.002 0.000 1.417 46 I HN 0.675 nan 8.210 nan 0.000 0.540 47 E N 3.833 124.029 120.200 -0.006 0.000 2.022 47 E HA -0.023 4.323 4.350 -0.006 0.000 0.190 47 E C 0.607 177.195 176.600 -0.019 0.000 0.973 47 E CA 0.836 57.229 56.400 -0.012 0.000 0.816 47 E CB 0.036 29.733 29.700 -0.005 0.000 0.781 47 E HN 0.398 nan 8.360 nan 0.000 0.456 48 K N 1.865 122.256 120.400 -0.016 0.000 2.292 48 K HA 0.224 4.540 4.320 -0.006 0.000 0.290 48 K C -1.183 175.391 176.600 -0.044 0.000 1.083 48 K CA -0.052 56.221 56.287 -0.024 0.000 0.918 48 K CB 0.317 32.811 32.500 -0.010 0.000 1.089 48 K HN -0.173 nan 8.250 nan 0.000 0.473 49 V N 3.742 123.617 119.914 -0.064 0.000 2.709 49 V HA 0.348 4.465 4.120 -0.006 0.000 0.308 49 V C -0.427 175.564 176.094 -0.172 0.000 1.062 49 V CA -0.949 61.291 62.300 -0.099 0.000 0.901 49 V CB 1.862 33.667 31.823 -0.029 0.000 1.003 49 V HN 0.766 nan 8.190 nan 0.000 0.425 50 E N 1.841 121.808 120.200 -0.389 0.000 2.316 50 E HA 0.752 5.099 4.350 -0.006 0.000 0.258 50 E C -1.259 174.996 176.600 -0.575 0.000 0.952 50 E CA -0.875 55.236 56.400 -0.480 0.000 0.818 50 E CB 2.692 32.019 29.700 -0.622 0.000 1.260 50 E HN 1.006 nan 8.360 nan 0.000 0.416 51 H N -2.618 116.151 119.070 -0.501 0.000 3.037 51 H HA 0.441 4.994 4.556 -0.006 0.000 0.355 51 H C -1.009 174.299 175.328 -0.033 0.000 1.263 51 H CA -1.126 54.687 56.048 -0.392 0.000 1.129 51 H CB 1.192 30.351 29.762 -1.006 0.000 1.861 51 H HN 0.458 nan 8.280 nan 0.000 0.546 52 S N 1.375 117.033 115.700 -0.070 0.000 2.593 52 S HA 0.051 4.518 4.470 -0.006 0.000 0.269 52 S C -0.201 174.174 174.600 -0.375 0.000 1.334 52 S CA -0.745 57.383 58.200 -0.121 0.000 1.015 52 S CB 0.621 63.843 63.200 0.037 0.000 0.912 52 S HN 0.633 nan 8.310 nan 0.000 0.541 53 D N 1.177 121.429 120.400 -0.247 0.000 2.424 53 D HA 0.142 4.778 4.640 -0.006 0.000 0.244 53 D C 0.328 176.526 176.300 -0.170 0.000 1.134 53 D CA -0.266 53.594 54.000 -0.233 0.000 0.881 53 D CB 0.352 41.070 40.800 -0.135 0.000 1.191 53 D HN 0.506 nan 8.370 nan 0.000 0.445 54 L N 2.141 123.293 121.223 -0.118 0.000 2.593 54 L HA 0.039 4.375 4.340 -0.006 0.000 0.287 54 L C 0.126 176.931 176.870 -0.109 0.000 1.243 54 L CA 1.061 55.880 54.840 -0.035 0.000 0.890 54 L CB 0.170 42.263 42.059 0.058 0.000 1.134 54 L HN 0.349 nan 8.230 nan 0.000 0.502 55 S N 3.533 119.098 115.700 -0.225 0.000 2.552 55 S HA 0.721 5.188 4.470 -0.006 0.000 0.272 55 S C -0.905 173.281 174.600 -0.690 0.000 1.150 55 S CA -0.549 57.334 58.200 -0.529 0.000 0.849 55 S CB 0.494 63.326 63.200 -0.614 0.000 1.113 55 S HN 0.573 nan 8.310 nan 0.000 0.458 56 F N 0.920 120.625 119.950 -0.408 0.000 2.740 56 F HA 0.961 5.484 4.527 -0.005 0.000 0.357 56 F C 0.164 175.976 175.800 0.021 0.000 1.141 56 F CA -0.833 56.975 58.000 -0.320 0.000 1.044 56 F CB 0.764 39.489 39.000 -0.457 0.000 1.430 56 F HN 0.584 nan 8.300 nan 0.000 0.518 57 S N -1.067 114.862 115.700 0.382 0.000 2.740 57 S HA 0.330 4.797 4.470 -0.006 0.000 0.300 57 S C 0.580 175.206 174.600 0.044 0.000 1.147 57 S CA -0.730 57.606 58.200 0.227 0.000 0.871 57 S CB 1.725 65.050 63.200 0.208 0.000 1.173 57 S HN 0.912 nan 8.310 nan 0.000 0.510 58 K N 1.054 121.405 120.400 -0.081 0.000 2.107 58 K HA -0.254 4.062 4.320 -0.006 0.000 0.211 58 K C 1.093 177.444 176.600 -0.417 0.000 1.049 58 K CA 2.378 58.510 56.287 -0.259 0.000 0.927 58 K CB -0.653 31.746 32.500 -0.169 0.000 0.714 58 K HN 0.809 nan 8.250 nan 0.000 0.452 59 D N -1.856 118.418 120.400 -0.211 0.000 2.336 59 D HA -0.149 4.487 4.640 -0.006 0.000 0.229 59 D C 0.011 176.286 176.300 -0.042 0.000 1.061 59 D CA 0.289 54.197 54.000 -0.154 0.000 0.875 59 D CB -0.528 40.254 40.800 -0.030 0.000 0.904 59 D HN 0.583 nan 8.370 nan 0.000 0.525 60 W N 0.415 121.671 121.300 -0.074 0.000 1.828 60 W HA -0.280 4.378 4.660 -0.004 0.000 0.253 60 W C 0.432 176.772 176.519 -0.299 0.000 1.019 60 W CA 0.369 57.557 57.345 -0.261 0.000 0.447 60 W CB -2.041 27.252 29.460 -0.279 0.000 2.033 60 W HN 0.200 nan 8.180 nan 0.000 1.268 61 S N 0.685 116.428 115.700 0.073 0.000 2.584 61 S HA 0.646 5.112 4.470 -0.006 0.000 0.273 61 S C -0.070 174.459 174.600 -0.119 0.000 1.311 61 S CA -0.792 57.419 58.200 0.018 0.000 1.034 61 S CB 0.929 64.186 63.200 0.096 0.000 0.939 61 S HN 0.070 nan 8.310 nan 0.000 0.513 62 F N 1.355 121.141 119.950 -0.273 0.000 2.390 62 F HA 0.545 5.069 4.527 -0.005 0.000 0.307 62 F C 0.222 175.814 175.800 -0.348 0.000 1.227 62 F CA -0.231 57.484 58.000 -0.474 0.000 1.179 62 F CB 0.526 38.953 39.000 -0.955 0.000 1.280 62 F HN 0.795 nan 8.300 nan 0.000 0.548 63 Y N -1.093 119.234 120.300 0.044 0.000 2.465 63 Y HA 0.711 5.258 4.550 -0.006 0.000 0.323 63 Y C -2.279 173.767 175.900 0.243 0.000 1.191 63 Y CA -1.938 56.248 58.100 0.142 0.000 1.082 63 Y CB 0.486 38.963 38.460 0.027 0.000 1.334 63 Y HN 0.472 nan 8.280 nan 0.000 0.449 64 L N 4.110 125.612 121.223 0.465 0.000 2.434 64 L HA 0.593 4.929 4.340 -0.006 0.000 0.260 64 L C -1.603 175.539 176.870 0.454 0.000 0.983 64 L CA -1.163 53.915 54.840 0.396 0.000 0.820 64 L CB 2.559 44.865 42.059 0.411 0.000 1.361 64 L HN 0.750 nan 8.230 nan 0.000 0.410 65 L N 2.189 123.654 121.223 0.404 0.000 2.298 65 L HA 0.514 4.851 4.340 -0.006 0.000 0.284 65 L C -1.282 175.801 176.870 0.356 0.000 1.013 65 L CA 0.057 55.167 54.840 0.449 0.000 0.824 65 L CB 0.829 43.109 42.059 0.368 0.000 1.221 65 L HN 0.250 nan 8.230 nan 0.000 0.418 66 Y N 5.450 125.908 120.300 0.263 0.000 2.323 66 Y HA 0.578 5.124 4.550 -0.006 0.000 0.331 66 Y C -0.594 175.405 175.900 0.165 0.000 1.092 66 Y CA -0.117 58.082 58.100 0.165 0.000 1.150 66 Y CB 1.235 39.713 38.460 0.030 0.000 1.200 66 Y HN 0.569 nan 8.280 nan 0.000 0.472 67 Y N -0.682 119.673 120.300 0.091 0.000 2.544 67 Y HA 0.743 5.289 4.550 -0.006 0.000 0.342 67 Y C -0.928 175.018 175.900 0.076 0.000 1.062 67 Y CA -1.429 56.689 58.100 0.030 0.000 1.023 67 Y CB 1.681 40.140 38.460 -0.003 0.000 1.308 67 Y HN 0.495 nan 8.280 nan 0.000 0.457 68 T N 1.712 116.356 114.554 0.151 0.000 2.933 68 T HA 0.259 4.606 4.350 -0.006 0.000 0.305 68 T C -1.484 173.299 174.700 0.139 0.000 1.092 68 T CA -0.625 61.530 62.100 0.091 0.000 1.008 68 T CB 1.473 70.306 68.868 -0.059 0.000 1.102 68 T HN 0.807 nan 8.240 nan 0.000 0.469 69 E N 3.074 123.302 120.200 0.047 0.000 2.384 69 E HA 0.430 4.777 4.350 -0.006 0.000 0.266 69 E C -0.757 175.794 176.600 -0.082 0.000 1.012 69 E CA 0.179 56.364 56.400 -0.357 0.000 0.901 69 E CB 0.374 29.886 29.700 -0.313 0.000 0.967 69 E HN 0.514 nan 8.360 nan 0.000 0.435 70 F N -0.184 119.512 119.950 -0.423 0.000 2.817 70 F HA 0.482 5.006 4.527 -0.005 0.000 0.317 70 F C -1.511 174.142 175.800 -0.245 0.000 1.168 70 F CA -1.110 56.717 58.000 -0.289 0.000 0.911 70 F CB 1.205 40.000 39.000 -0.341 0.000 1.337 70 F HN 0.044 nan 8.300 nan 0.000 0.464 71 T N 3.621 117.822 114.554 -0.587 0.000 2.930 71 T HA 0.470 4.816 4.350 -0.006 0.000 0.313 71 T C -2.911 171.506 174.700 -0.473 0.000 1.019 71 T CA -1.007 60.742 62.100 -0.585 0.000 1.004 71 T CB 1.384 70.110 68.868 -0.237 0.000 0.987 71 T HN 0.520 nan 8.240 nan 0.000 0.456 72 P HA 0.393 nan 4.420 nan 0.000 0.272 72 P C -0.521 176.850 177.300 0.118 0.000 1.223 72 P CA -0.183 62.874 63.100 -0.072 0.000 0.784 72 P CB 0.809 32.532 31.700 0.039 0.000 0.923 73 T N -0.238 114.483 114.554 0.278 0.000 2.864 73 T HA 0.174 4.520 4.350 -0.006 0.000 0.289 73 T C 1.039 175.849 174.700 0.184 0.000 1.082 73 T CA -0.509 61.699 62.100 0.180 0.000 1.009 73 T CB 1.912 70.868 68.868 0.148 0.000 1.234 73 T HN 0.472 nan 8.240 nan 0.000 0.526 74 E N 0.565 120.831 120.200 0.110 0.000 2.107 74 E HA -0.120 4.226 4.350 -0.006 0.000 0.191 74 E C 1.761 178.406 176.600 0.075 0.000 0.982 74 E CA 1.131 57.579 56.400 0.081 0.000 0.809 74 E CB 0.067 29.796 29.700 0.048 0.000 0.756 74 E HN 0.600 nan 8.360 nan 0.000 0.459 75 K N -0.199 120.242 120.400 0.070 0.000 2.242 75 K HA 0.041 4.357 4.320 -0.006 0.000 0.200 75 K C 0.145 176.769 176.600 0.041 0.000 1.050 75 K CA 0.298 56.612 56.287 0.044 0.000 0.981 75 K CB 0.110 32.626 32.500 0.027 0.000 0.795 75 K HN -0.145 nan 8.250 nan 0.000 0.477 76 D N 3.273 123.714 120.400 0.067 0.000 2.389 76 D HA 0.034 4.671 4.640 -0.006 0.000 0.263 76 D C -0.678 175.610 176.300 -0.020 0.000 1.255 76 D CA 0.616 54.605 54.000 -0.018 0.000 0.914 76 D CB 0.651 41.493 40.800 0.069 0.000 1.116 76 D HN 0.257 nan 8.370 nan 0.000 0.502 77 E N 1.807 121.918 120.200 -0.147 0.000 2.231 77 E HA 0.355 4.702 4.350 -0.006 0.000 0.277 77 E C -0.623 175.847 176.600 -0.216 0.000 0.999 77 E CA -0.558 55.826 56.400 -0.027 0.000 0.827 77 E CB 1.181 30.882 29.700 0.002 0.000 1.101 77 E HN 0.357 nan 8.360 nan 0.000 0.393 78 Y N 0.028 120.474 120.300 0.244 0.000 2.576 78 Y HA 0.687 5.233 4.550 -0.006 0.000 0.346 78 Y C 0.097 176.081 175.900 0.139 0.000 1.018 78 Y CA -0.783 57.399 58.100 0.137 0.000 1.050 78 Y CB 2.177 40.654 38.460 0.028 0.000 1.280 78 Y HN 0.604 nan 8.280 nan 0.000 0.474 79 A N 0.058 122.999 122.820 0.201 0.000 2.533 79 A HA 0.740 5.057 4.320 -0.006 0.000 0.293 79 A C -1.912 175.698 177.584 0.043 0.000 1.228 79 A CA -0.732 51.380 52.037 0.125 0.000 0.689 79 A CB 1.257 20.306 19.000 0.082 0.000 1.303 79 A HN 0.836 nan 8.150 nan 0.000 0.444 80 c N 0.810 119.421 118.600 0.019 0.000 2.381 80 c HA 0.741 5.308 4.570 -0.006 0.000 0.328 80 c C -0.537 173.522 174.090 -0.052 0.000 1.190 80 c CA -0.652 55.654 56.329 -0.039 0.000 1.369 80 c CB 0.545 43.029 42.510 -0.044 0.000 2.029 80 c HN 0.713 nan 8.230 nan 0.000 0.448 81 R N 4.920 125.371 120.500 -0.082 0.000 2.205 81 R HA 0.533 4.870 4.340 -0.006 0.000 0.342 81 R C -1.041 175.183 176.300 -0.127 0.000 1.058 81 R CA -0.009 56.042 56.100 -0.082 0.000 0.904 81 R CB 0.751 31.007 30.300 -0.073 0.000 1.089 81 R HN 0.689 nan 8.270 nan 0.000 0.471 82 V N 4.424 124.270 119.914 -0.113 0.000 2.483 82 V HA 0.381 4.497 4.120 -0.006 0.000 0.295 82 V C -0.040 175.992 176.094 -0.102 0.000 1.035 82 V CA -0.931 61.279 62.300 -0.149 0.000 0.896 82 V CB 1.858 33.588 31.823 -0.154 0.000 0.986 82 V HN 0.663 nan 8.190 nan 0.000 0.447 83 N N 1.947 120.582 118.700 -0.108 0.000 2.371 83 N HA 0.468 5.204 4.740 -0.006 0.000 0.291 83 N C -1.187 174.325 175.510 0.003 0.000 1.053 83 N CA -0.531 52.489 53.050 -0.049 0.000 0.870 83 N CB 1.440 39.895 38.487 -0.053 0.000 1.503 83 N HN 0.933 nan 8.380 nan 0.000 0.485 84 H N 2.429 121.445 119.070 -0.090 0.000 2.985 84 H HA 0.268 4.823 4.556 -0.002 0.000 0.360 84 H C 0.129 175.442 175.328 -0.024 0.000 1.221 84 H CA -0.811 55.195 56.048 -0.071 0.000 1.121 84 H CB 2.020 31.734 29.762 -0.080 0.000 1.854 84 H HN 0.321 nan 8.280 nan 0.000 0.551 85 V N 2.215 121.726 119.914 -0.672 0.000 2.332 85 V HA -0.265 3.851 4.120 -0.006 0.000 0.248 85 V C 2.346 178.252 176.094 -0.314 0.000 1.055 85 V CA 3.170 65.208 62.300 -0.437 0.000 1.038 85 V CB -0.737 30.849 31.823 -0.395 0.000 0.651 85 V HN 0.984 nan 8.190 nan 0.000 0.450 86 T N -1.112 113.209 114.554 -0.388 0.000 2.746 86 T HA -0.100 4.247 4.350 -0.006 0.000 0.267 86 T C 0.928 175.628 174.700 -0.000 0.000 1.039 86 T CA 0.923 62.988 62.100 -0.058 0.000 1.142 86 T CB -0.743 68.219 68.868 0.156 0.000 0.866 86 T HN 0.390 nan 8.240 nan 0.000 0.444 87 L N 2.126 123.363 121.223 0.023 0.000 2.455 87 L HA 0.187 4.523 4.340 -0.006 0.000 0.272 87 L C 1.660 178.526 176.870 -0.007 0.000 1.174 87 L CA -0.252 54.601 54.840 0.021 0.000 0.869 87 L CB 0.823 42.900 42.059 0.030 0.000 1.130 87 L HN 0.179 nan 8.230 nan 0.000 0.474 88 S N 2.069 117.768 115.700 -0.002 0.000 2.558 88 S HA 0.047 4.513 4.470 -0.006 0.000 0.217 88 S C 0.065 174.659 174.600 -0.009 0.000 0.975 88 S CA 0.008 58.202 58.200 -0.009 0.000 0.912 88 S CB 0.038 63.236 63.200 -0.004 0.000 0.776 88 S HN 0.760 nan 8.310 nan 0.000 0.526 89 Q N -0.183 119.613 119.800 -0.007 0.000 2.574 89 Q HA 0.383 4.719 4.340 -0.006 0.000 0.265 89 Q C -3.294 172.701 176.000 -0.009 0.000 0.975 89 Q CA -1.719 54.078 55.803 -0.009 0.000 0.923 89 Q CB 0.095 28.828 28.738 -0.007 0.000 1.518 89 Q HN -0.137 nan 8.270 nan 0.000 0.401 90 P HA -0.083 nan 4.420 nan 0.000 0.255 90 P C -1.162 176.129 177.300 -0.016 0.000 1.151 90 P CA 0.452 63.539 63.100 -0.022 0.000 0.767 90 P CB 0.261 31.945 31.700 -0.026 0.000 0.736 91 K N 4.666 125.056 120.400 -0.017 0.000 2.227 91 K HA 0.435 4.751 4.320 -0.006 0.000 0.280 91 K C -0.766 175.825 176.600 -0.014 0.000 1.041 91 K CA -0.132 56.150 56.287 -0.009 0.000 0.905 91 K CB 0.199 32.697 32.500 -0.003 0.000 1.068 91 K HN 0.313 nan 8.250 nan 0.000 0.470 92 I N 4.289 124.859 120.570 -0.002 0.000 2.509 92 I HA 0.374 4.541 4.170 -0.006 0.000 0.293 92 I C -0.962 175.169 176.117 0.024 0.000 1.020 92 I CA -1.425 59.877 61.300 0.004 0.000 1.088 92 I CB 2.198 40.201 38.000 0.005 0.000 1.267 92 I HN 0.248 nan 8.210 nan 0.000 0.430 93 V N 5.672 125.609 119.914 0.038 0.000 2.483 93 V HA 0.315 4.432 4.120 -0.006 0.000 0.297 93 V C 0.005 176.160 176.094 0.100 0.000 1.027 93 V CA -0.982 61.358 62.300 0.067 0.000 0.855 93 V CB 1.622 33.492 31.823 0.077 0.000 0.995 93 V HN 0.648 nan 8.190 nan 0.000 0.424 94 K N 2.836 123.300 120.400 0.107 0.000 2.295 94 K HA 0.136 4.453 4.320 -0.006 0.000 0.270 94 K C -0.477 176.262 176.600 0.233 0.000 1.011 94 K CA -0.376 55.999 56.287 0.148 0.000 0.953 94 K CB 0.968 33.528 32.500 0.100 0.000 0.956 94 K HN 0.673 nan 8.250 nan 0.000 0.477 95 W N 4.392 125.744 121.300 0.087 0.000 2.356 95 W HA 0.034 4.690 4.660 -0.006 0.000 0.311 95 W C -0.195 176.389 176.519 0.108 0.000 1.328 95 W CA -0.203 57.204 57.345 0.103 0.000 1.251 95 W CB 0.155 29.692 29.460 0.128 0.000 1.280 95 W HN 0.470 nan 8.180 nan 0.000 0.524 96 D N 3.933 124.220 120.400 -0.189 0.000 2.294 96 D HA 0.274 4.910 4.640 -0.006 0.000 0.250 96 D C 0.422 176.249 176.300 -0.788 0.000 1.058 96 D CA -0.345 53.435 54.000 -0.368 0.000 0.950 96 D CB 1.246 41.977 40.800 -0.114 0.000 1.158 96 D HN 0.533 nan 8.370 nan 0.000 0.453 97 R N 1.174 121.303 120.500 -0.618 0.000 2.507 97 R HA 0.196 4.532 4.340 -0.006 0.000 0.298 97 R C -0.432 175.756 176.300 -0.187 0.000 0.999 97 R CA -0.096 55.684 56.100 -0.534 0.000 1.082 97 R CB 0.820 30.818 30.300 -0.504 0.000 1.246 97 R HN 0.223 nan 8.270 nan 0.000 0.553 98 D N 0.113 120.435 120.400 -0.130 0.000 2.562 98 D HA 0.223 4.859 4.640 -0.006 0.000 0.246 98 D C 0.203 176.501 176.300 -0.003 0.000 1.347 98 D CA 0.275 54.248 54.000 -0.045 0.000 0.800 98 D CB 0.782 41.553 40.800 -0.048 0.000 1.111 98 D HN 0.080 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.476 4.480 -0.006 0.000 0.227 99 M CA 0.000 55.343 55.300 0.071 0.000 0.988 99 M CB 0.000 32.638 32.600 0.063 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411