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 2pxy_1_B DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGEKVTLS cNQTNNHNNM YWYRQDTGHG LRLIYYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLTLESA TPSQTSVYFc ASGDASGAXX DATA SEQUENCE XETLYFGPGT RLTVL 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.595 177.584 0.018 0.000 1.274 3 A CA 0.000 52.044 52.037 0.011 0.000 0.836 3 A CB 0.000 19.015 19.000 0.025 0.000 0.831 4 V N 2.058 122.009 119.914 0.061 0.000 2.435 4 V HA 0.776 4.897 4.120 0.001 0.000 0.290 4 V C 0.374 176.513 176.094 0.077 0.000 1.030 4 V CA 0.230 62.569 62.300 0.066 0.000 0.881 4 V CB 1.555 33.434 31.823 0.093 0.000 0.983 4 V HN 1.267 nan 8.190 nan 0.000 0.445 5 T N 2.219 116.813 114.554 0.066 0.000 2.861 5 T HA 0.699 5.049 4.350 0.001 0.000 0.287 5 T C -0.792 173.961 174.700 0.088 0.000 1.003 5 T CA -0.873 61.272 62.100 0.075 0.000 0.977 5 T CB 1.826 70.731 68.868 0.061 0.000 0.996 5 T HN 0.598 nan 8.240 nan 0.000 0.448 6 Q N 1.205 121.068 119.800 0.106 0.000 2.301 6 Q HA 0.722 5.062 4.340 0.001 0.000 0.267 6 Q C -0.864 175.212 176.000 0.127 0.000 1.035 6 Q CA -1.096 54.797 55.803 0.150 0.000 0.856 6 Q CB 2.237 31.088 28.738 0.189 0.000 1.337 6 Q HN 0.720 nan 8.270 nan 0.000 0.450 7 S N 1.711 117.495 115.700 0.140 0.000 2.619 7 S HA 0.571 5.042 4.470 0.001 0.000 0.280 7 S C -2.642 171.994 174.600 0.061 0.000 1.150 7 S CA -1.316 56.935 58.200 0.085 0.000 0.978 7 S CB 1.357 64.597 63.200 0.066 0.000 1.041 7 S HN 0.395 nan 8.310 nan 0.000 0.485 8 P HA 0.493 nan 4.420 nan 0.000 0.284 8 P C 0.214 177.540 177.300 0.043 0.000 1.292 8 P CA -0.558 62.561 63.100 0.031 0.000 0.800 8 P CB 0.862 32.568 31.700 0.010 0.000 1.188 9 R N -0.651 119.871 120.500 0.036 0.000 2.100 9 R HA 0.215 4.555 4.340 0.001 0.000 0.220 9 R C 0.539 176.854 176.300 0.025 0.000 1.091 9 R CA 0.980 57.101 56.100 0.034 0.000 0.986 9 R CB -0.544 29.776 30.300 0.033 0.000 0.888 9 R HN 0.547 nan 8.270 nan 0.000 0.444 10 N N 0.778 119.490 118.700 0.021 0.000 2.240 10 N HA 0.249 4.990 4.740 0.001 0.000 0.302 10 N C -1.268 174.248 175.510 0.010 0.000 1.106 10 N CA -0.534 52.527 53.050 0.018 0.000 0.778 10 N CB 2.657 41.155 38.487 0.017 0.000 1.431 10 N HN -0.224 nan 8.380 nan 0.000 0.479 11 K N 0.749 121.155 120.400 0.010 0.000 2.587 11 K HA 0.323 4.643 4.320 0.001 0.000 0.256 11 K C -2.021 174.580 176.600 0.002 0.000 0.974 11 K CA -0.388 55.898 56.287 -0.002 0.000 0.855 11 K CB 0.941 33.428 32.500 -0.021 0.000 1.292 11 K HN 0.207 nan 8.250 nan 0.000 0.444 12 V N 3.127 123.040 119.914 -0.001 0.000 2.435 12 V HA 0.935 5.055 4.120 0.001 0.000 0.290 12 V C -0.114 175.975 176.094 -0.009 0.000 1.030 12 V CA -0.356 61.944 62.300 0.001 0.000 0.881 12 V CB 1.158 32.983 31.823 0.002 0.000 0.983 12 V HN 0.910 nan 8.190 nan 0.000 0.445 13 A N 3.908 126.722 122.820 -0.010 0.000 2.485 13 A HA 0.965 5.286 4.320 0.001 0.000 0.292 13 A C -0.639 176.935 177.584 -0.017 0.000 1.147 13 A CA -0.556 51.469 52.037 -0.021 0.000 0.750 13 A CB 2.150 21.130 19.000 -0.034 0.000 1.331 13 A HN 1.361 nan 8.150 nan 0.000 0.419 14 V N -1.523 118.378 119.914 -0.022 0.000 2.732 14 V HA 0.728 4.849 4.120 0.001 0.000 0.310 14 V C 0.171 176.250 176.094 -0.026 0.000 1.053 14 V CA -0.512 61.776 62.300 -0.020 0.000 0.957 14 V CB 0.982 32.793 31.823 -0.019 0.000 1.018 14 V HN 0.885 nan 8.190 nan 0.000 0.452 15 T N 3.344 117.884 114.554 -0.022 0.000 2.905 15 T HA 0.412 4.762 4.350 0.001 0.000 0.299 15 T C 1.373 176.053 174.700 -0.033 0.000 1.024 15 T CA 1.318 63.401 62.100 -0.027 0.000 1.151 15 T CB 0.253 69.108 68.868 -0.021 0.000 0.987 15 T HN 2.172 nan 8.240 nan 0.000 0.535 16 G N 2.336 111.110 108.800 -0.043 0.000 2.199 16 G HA2 -0.246 3.715 3.960 0.001 0.000 0.254 16 G HA3 -0.246 3.715 3.960 0.001 0.000 0.254 16 G C 0.007 174.877 174.900 -0.050 0.000 0.982 16 G CA 0.279 45.352 45.100 -0.045 0.000 0.632 16 G HN 0.843 nan 8.290 nan 0.000 0.529 17 E N 0.716 120.885 120.200 -0.051 0.000 2.383 17 E HA 0.416 4.767 4.350 0.001 0.000 0.264 17 E C 0.336 176.893 176.600 -0.071 0.000 1.050 17 E CA -0.523 55.844 56.400 -0.054 0.000 0.896 17 E CB 0.355 30.025 29.700 -0.050 0.000 0.982 17 E HN 0.269 nan 8.360 nan 0.000 0.424 18 K N 3.553 123.911 120.400 -0.070 0.000 2.262 18 K HA 0.246 4.566 4.320 0.001 0.000 0.282 18 K C -1.454 175.090 176.600 -0.095 0.000 1.066 18 K CA -0.502 55.734 56.287 -0.084 0.000 0.901 18 K CB 0.747 33.203 32.500 -0.072 0.000 1.089 18 K HN 0.242 nan 8.250 nan 0.000 0.476 19 V N 3.448 123.288 119.914 -0.123 0.000 2.555 19 V HA 0.368 4.489 4.120 0.001 0.000 0.302 19 V C -0.461 175.523 176.094 -0.182 0.000 1.038 19 V CA -0.770 61.446 62.300 -0.142 0.000 0.887 19 V CB 2.022 33.753 31.823 -0.153 0.000 0.991 19 V HN 0.808 nan 8.190 nan 0.000 0.434 20 T N 5.713 120.162 114.554 -0.175 0.000 2.840 20 T HA 0.633 4.984 4.350 0.001 0.000 0.287 20 T C -0.885 173.685 174.700 -0.216 0.000 0.991 20 T CA -0.375 61.601 62.100 -0.206 0.000 0.964 20 T CB 1.245 70.026 68.868 -0.145 0.000 0.954 20 T HN 0.217 nan 8.240 nan 0.000 0.438 21 L N 2.763 123.786 121.223 -0.333 0.000 2.309 21 L HA 0.621 4.961 4.340 0.001 0.000 0.282 21 L C 0.406 177.205 176.870 -0.119 0.000 1.036 21 L CA -0.138 54.527 54.840 -0.291 0.000 0.806 21 L CB 1.692 43.392 42.059 -0.597 0.000 1.220 21 L HN 0.589 nan 8.230 nan 0.000 0.429 22 S N 0.995 116.746 115.700 0.084 0.000 2.549 22 S HA 0.661 5.132 4.470 0.001 0.000 0.297 22 S C -0.931 173.874 174.600 0.342 0.000 1.115 22 S CA -0.559 57.754 58.200 0.189 0.000 1.059 22 S CB 1.730 64.990 63.200 0.099 0.000 1.046 22 S HN 0.705 nan 8.310 nan 0.000 0.506 23 c N 3.016 121.813 118.600 0.328 0.000 2.535 23 c HA 0.762 5.333 4.570 0.001 0.000 0.319 23 c C -0.822 173.358 174.090 0.151 0.000 1.171 23 c CA -0.631 55.827 56.329 0.215 0.000 1.394 23 c CB 0.437 42.995 42.510 0.080 0.000 1.990 23 c HN 1.034 nan 8.230 nan 0.000 0.466 24 N N 2.921 121.680 118.700 0.098 0.000 2.295 24 N HA 0.703 5.444 4.740 0.001 0.000 0.293 24 N C -1.359 174.179 175.510 0.046 0.000 1.040 24 N CA -0.216 52.879 53.050 0.075 0.000 0.840 24 N CB 1.562 40.087 38.487 0.062 0.000 1.468 24 N HN 0.788 nan 8.380 nan 0.000 0.478 25 Q N 0.320 120.137 119.800 0.029 0.000 2.305 25 Q HA 0.415 4.756 4.340 0.001 0.000 0.271 25 Q C -0.884 175.090 176.000 -0.044 0.000 1.046 25 Q CA -0.850 54.949 55.803 -0.007 0.000 0.798 25 Q CB 1.397 30.136 28.738 0.001 0.000 1.286 25 Q HN 0.474 nan 8.270 nan 0.000 0.435 26 T N -1.487 113.022 114.554 -0.075 0.000 3.243 26 T HA 0.293 4.644 4.350 0.001 0.000 0.264 26 T C -0.135 174.464 174.700 -0.169 0.000 1.000 26 T CA -0.174 61.872 62.100 -0.091 0.000 0.901 26 T CB -0.637 68.195 68.868 -0.060 0.000 1.083 26 T HN 0.693 nan 8.240 nan 0.000 0.559 27 N N 2.114 120.644 118.700 -0.284 0.000 2.422 27 N HA 0.145 4.886 4.740 0.001 0.000 0.181 27 N C 0.597 175.823 175.510 -0.473 0.000 1.080 27 N CA -0.087 52.639 53.050 -0.540 0.000 0.893 27 N CB -0.117 37.706 38.487 -1.107 0.000 0.973 27 N HN 0.561 nan 8.380 nan 0.000 0.456 28 N N 0.251 118.801 118.700 -0.250 0.000 2.776 28 N HA -0.188 4.553 4.740 0.001 0.000 0.249 28 N C -1.314 174.186 175.510 -0.017 0.000 1.111 28 N CA -0.129 52.856 53.050 -0.108 0.000 0.711 28 N CB -0.719 37.719 38.487 -0.082 0.000 1.065 28 N HN 0.301 nan 8.380 nan 0.000 0.556 29 H N 0.352 119.401 119.070 -0.035 0.000 2.610 29 H HA 0.189 4.745 4.556 -0.000 0.000 0.336 29 H C 1.225 176.545 175.328 -0.013 0.000 1.087 29 H CA -0.352 55.686 56.048 -0.017 0.000 1.405 29 H CB 1.019 30.780 29.762 -0.002 0.000 1.460 29 H HN 0.236 nan 8.280 nan 0.000 0.538 30 N N 1.793 120.568 118.700 0.125 0.000 2.300 30 N HA -0.097 4.644 4.740 0.001 0.000 0.179 30 N C -0.159 175.356 175.510 0.009 0.000 1.016 30 N CA 0.617 53.697 53.050 0.051 0.000 0.876 30 N CB 0.212 38.727 38.487 0.047 0.000 0.979 30 N HN 0.467 nan 8.380 nan 0.000 0.432 31 N N 0.501 119.215 118.700 0.025 0.000 2.473 31 N HA 0.374 5.115 4.740 0.001 0.000 0.291 31 N C -0.466 174.975 175.510 -0.114 0.000 1.083 31 N CA 0.057 53.058 53.050 -0.082 0.000 0.951 31 N CB 1.578 40.085 38.487 0.033 0.000 1.164 31 N HN -0.009 nan 8.380 nan 0.000 0.480 32 M N 1.782 121.148 119.600 -0.391 0.000 2.446 32 M HA 0.427 4.907 4.480 0.001 0.000 0.294 32 M C -1.578 174.550 176.300 -0.286 0.000 1.158 32 M CA -0.666 54.506 55.300 -0.214 0.000 0.899 32 M CB 1.992 34.437 32.600 -0.259 0.000 1.687 32 M HN 0.416 nan 8.290 nan 0.000 0.455 33 Y N -0.547 119.836 120.300 0.139 0.000 2.581 33 Y HA 0.535 5.085 4.550 0.000 0.000 0.345 33 Y C -1.461 174.563 175.900 0.207 0.000 1.036 33 Y CA -1.045 57.228 58.100 0.288 0.000 1.042 33 Y CB 1.541 40.117 38.460 0.193 0.000 1.289 33 Y HN 0.653 nan 8.280 nan 0.000 0.471 34 W N 1.945 123.535 121.300 0.484 0.000 2.554 34 W HA 0.616 5.278 4.660 0.003 0.000 0.324 34 W C -1.515 175.136 176.519 0.220 0.000 1.018 34 W CA -0.483 57.059 57.345 0.329 0.000 1.243 34 W CB 1.183 30.713 29.460 0.117 0.000 1.345 34 W HN 0.379 nan 8.180 nan 0.000 0.441 35 Y N 2.267 122.913 120.300 0.577 0.000 2.549 35 Y HA 0.617 5.167 4.550 0.001 0.000 0.339 35 Y C 0.321 176.423 175.900 0.336 0.000 1.053 35 Y CA -1.424 56.911 58.100 0.391 0.000 1.105 35 Y CB 1.828 40.505 38.460 0.362 0.000 1.258 35 Y HN 0.337 nan 8.280 nan 0.000 0.478 36 R N 1.010 121.672 120.500 0.271 0.000 2.803 36 R HA 0.631 4.971 4.340 0.001 0.000 0.276 36 R C -1.482 174.866 176.300 0.079 0.000 0.978 36 R CA -1.114 54.943 56.100 -0.071 0.000 0.939 36 R CB 2.131 32.191 30.300 -0.401 0.000 1.179 36 R HN 0.684 nan 8.270 nan 0.000 0.472 37 Q N 1.940 121.774 119.800 0.056 0.000 2.330 37 Q HA 0.300 4.641 4.340 0.001 0.000 0.269 37 Q C -1.591 174.441 176.000 0.053 0.000 1.022 37 Q CA -0.647 55.217 55.803 0.102 0.000 0.796 37 Q CB 1.931 30.797 28.738 0.212 0.000 1.271 37 Q HN 0.742 nan 8.270 nan 0.000 0.450 38 D N 2.806 123.250 120.400 0.074 0.000 2.857 38 D HA 0.183 4.824 4.640 0.001 0.000 0.227 38 D C -0.858 175.510 176.300 0.113 0.000 1.192 38 D CA -0.509 53.547 54.000 0.094 0.000 0.857 38 D CB 2.201 43.070 40.800 0.115 0.000 1.645 38 D HN 0.464 nan 8.370 nan 0.000 0.482 39 T N 0.393 114.994 114.554 0.077 0.000 2.908 39 T HA 0.338 4.689 4.350 0.001 0.000 0.301 39 T C 1.405 176.108 174.700 0.004 0.000 1.019 39 T CA 1.309 63.429 62.100 0.034 0.000 1.152 39 T CB 0.644 69.525 68.868 0.022 0.000 0.966 39 T HN 0.759 nan 8.240 nan 0.000 0.540 40 G N 2.342 111.106 108.800 -0.060 0.000 2.284 40 G HA2 -0.273 3.688 3.960 0.001 0.000 0.247 40 G HA3 -0.273 3.688 3.960 0.001 0.000 0.247 40 G C 0.733 175.457 174.900 -0.293 0.000 1.012 40 G CA 0.310 45.300 45.100 -0.183 0.000 0.618 40 G HN 0.793 nan 8.290 nan 0.000 0.521 41 H N 0.781 119.852 119.070 0.001 0.000 2.729 41 H HA 0.367 4.924 4.556 0.001 0.000 0.263 41 H C 2.025 177.353 175.328 0.001 0.000 0.961 41 H CA 1.251 57.303 56.048 0.007 0.000 1.217 41 H CB 0.680 30.452 29.762 0.018 0.000 1.447 41 H HN 1.346 nan 8.280 nan 0.000 0.496 42 G N 1.609 110.459 108.800 0.084 0.000 2.528 42 G HA2 -0.301 3.660 3.960 0.001 0.000 0.262 42 G HA3 -0.301 3.660 3.960 0.001 0.000 0.262 42 G C -0.299 174.627 174.900 0.042 0.000 1.200 42 G CA -0.026 45.086 45.100 0.019 0.000 0.951 42 G HN 0.199 nan 8.290 nan 0.000 0.566 43 L N 0.624 121.854 121.223 0.011 0.000 2.307 43 L HA 0.740 5.081 4.340 0.001 0.000 0.282 43 L C 0.609 177.619 176.870 0.233 0.000 1.051 43 L CA -0.554 54.333 54.840 0.077 0.000 0.804 43 L CB 1.699 43.679 42.059 -0.132 0.000 1.197 43 L HN 0.562 nan 8.230 nan 0.000 0.431 44 R N 2.651 123.338 120.500 0.312 0.000 2.532 44 R HA 0.447 4.788 4.340 0.001 0.000 0.297 44 R C -1.181 175.197 176.300 0.131 0.000 0.984 44 R CA -0.834 55.394 56.100 0.212 0.000 0.884 44 R CB 2.069 32.412 30.300 0.073 0.000 1.182 44 R HN 0.333 nan 8.270 nan 0.000 0.442 45 L N 4.305 125.465 121.223 -0.105 0.000 2.410 45 L HA 0.194 4.535 4.340 0.001 0.000 0.273 45 L C 0.260 177.013 176.870 -0.195 0.000 1.144 45 L CA 0.752 55.298 54.840 -0.491 0.000 0.863 45 L CB 0.344 42.107 42.059 -0.493 0.000 1.140 45 L HN 0.783 nan 8.230 nan 0.000 0.463 46 I N 4.309 124.803 120.570 -0.127 0.000 2.685 46 I HA 0.104 4.274 4.170 0.001 0.000 0.251 46 I C -0.341 175.763 176.117 -0.021 0.000 1.102 46 I CA 0.078 61.325 61.300 -0.089 0.000 1.442 46 I CB 0.157 38.050 38.000 -0.178 0.000 1.194 46 I HN 0.457 nan 8.210 nan 0.000 0.448 47 Y N -0.733 119.656 120.300 0.147 0.000 2.581 47 Y HA 0.423 4.973 4.550 0.001 0.000 0.337 47 Y C -1.097 175.096 175.900 0.489 0.000 1.108 47 Y CA -1.092 57.176 58.100 0.279 0.000 1.033 47 Y CB 2.167 40.764 38.460 0.228 0.000 1.318 47 Y HN 0.045 nan 8.280 nan 0.000 0.459 48 Y N -0.826 119.673 120.300 0.332 0.000 2.655 48 Y HA 0.825 5.376 4.550 0.001 0.000 0.336 48 Y C -1.339 174.339 175.900 -0.370 0.000 1.154 48 Y CA -1.677 56.382 58.100 -0.068 0.000 1.055 48 Y CB 1.654 39.856 38.460 -0.430 0.000 1.295 48 Y HN 0.417 nan 8.280 nan 0.000 0.465 49 S N 0.091 115.300 115.700 -0.818 0.000 2.548 49 S HA 0.474 4.945 4.470 0.001 0.000 0.276 49 S C -1.272 172.963 174.600 -0.608 0.000 1.129 49 S CA -0.531 57.174 58.200 -0.825 0.000 0.931 49 S CB 0.614 63.245 63.200 -0.948 0.000 1.068 49 S HN 0.630 nan 8.310 nan 0.000 0.480 50 Y N 2.885 123.000 120.300 -0.308 0.000 2.511 50 Y HA 0.475 5.026 4.550 0.001 0.000 0.279 50 Y C 1.508 177.319 175.900 -0.149 0.000 1.157 50 Y CA 0.417 58.410 58.100 -0.179 0.000 1.300 50 Y CB 0.258 38.649 38.460 -0.114 0.000 1.052 50 Y HN 0.940 nan 8.280 nan 0.000 0.529 51 G N -1.290 107.476 108.800 -0.058 0.000 2.321 51 G HA2 0.431 4.391 3.960 0.001 0.000 0.298 51 G HA3 0.431 4.391 3.960 0.001 0.000 0.298 51 G C -1.356 173.501 174.900 -0.072 0.000 1.385 51 G CA -0.710 44.359 45.100 -0.051 0.000 0.856 51 G HN 0.181 nan 8.290 nan 0.000 0.584 52 A N -0.591 122.202 122.820 -0.044 0.000 2.580 52 A HA 0.541 4.862 4.320 0.001 0.000 0.244 52 A C 1.843 179.414 177.584 -0.022 0.000 1.045 52 A CA 2.289 54.309 52.037 -0.029 0.000 0.761 52 A CB -0.420 18.574 19.000 -0.011 0.000 0.962 52 A HN 2.916 nan 8.150 nan 0.000 0.512 53 G N 1.087 109.877 108.800 -0.017 0.000 2.217 53 G HA2 -0.177 3.784 3.960 0.001 0.000 0.246 53 G HA3 -0.177 3.784 3.960 0.001 0.000 0.246 53 G C 0.637 175.525 174.900 -0.019 0.000 0.990 53 G CA 0.823 45.917 45.100 -0.010 0.000 0.627 53 G HN 2.070 nan 8.290 nan 0.000 0.522 54 S N -0.228 115.443 115.700 -0.047 0.000 2.541 54 S HA 0.712 5.183 4.470 0.001 0.000 0.283 54 S C -0.271 174.257 174.600 -0.120 0.000 1.196 54 S CA 0.849 59.007 58.200 -0.070 0.000 1.062 54 S CB 1.982 65.145 63.200 -0.061 0.000 1.009 54 S HN 1.055 nan 8.310 nan 0.000 0.502 55 T N 3.725 118.220 114.554 -0.097 0.000 3.143 55 T HA 0.436 4.786 4.350 0.001 0.000 0.312 55 T C -1.942 172.713 174.700 -0.075 0.000 0.986 55 T CA -0.618 61.455 62.100 -0.046 0.000 1.024 55 T CB 0.854 69.748 68.868 0.043 0.000 1.030 55 T HN 0.667 nan 8.240 nan 0.000 0.448 56 E N 3.446 123.488 120.200 -0.264 0.000 2.187 56 E HA 0.400 4.750 4.350 0.001 0.000 0.268 56 E C -0.426 176.045 176.600 -0.214 0.000 0.896 56 E CA -0.823 55.321 56.400 -0.428 0.000 0.766 56 E CB 1.930 30.885 29.700 -1.242 0.000 1.142 56 E HN 0.588 nan 8.360 nan 0.000 0.408 57 K N 0.901 121.185 120.400 -0.194 0.000 2.382 57 K HA 0.318 4.638 4.320 0.001 0.000 0.275 57 K C 0.789 177.299 176.600 -0.150 0.000 1.009 57 K CA -0.038 55.945 56.287 -0.507 0.000 0.970 57 K CB 0.804 33.096 32.500 -0.348 0.000 0.934 57 K HN 0.597 nan 8.250 nan 0.000 0.479 58 G N 1.028 109.696 108.800 -0.221 0.000 2.829 58 G HA2 -0.031 3.930 3.960 0.001 0.000 0.173 58 G HA3 -0.031 3.930 3.960 0.001 0.000 0.173 58 G C 0.140 175.001 174.900 -0.065 0.000 1.476 58 G CA -0.191 44.895 45.100 -0.022 0.000 1.072 58 G HN 0.605 nan 8.290 nan 0.000 0.577 59 D N -0.234 120.127 120.400 -0.066 0.000 2.305 59 D HA 0.022 4.663 4.640 0.001 0.000 0.206 59 D C 1.169 177.450 176.300 -0.032 0.000 0.974 59 D CA 0.740 54.718 54.000 -0.036 0.000 0.871 59 D CB 0.532 41.322 40.800 -0.018 0.000 0.947 59 D HN 0.386 nan 8.370 nan 0.000 0.516 60 I N -2.056 118.486 120.570 -0.046 0.000 2.926 60 I HA 0.283 4.453 4.170 0.001 0.000 0.295 60 I C -2.308 173.827 176.117 0.031 0.000 1.463 60 I CA -1.587 59.713 61.300 0.000 0.000 0.892 60 I CB 1.861 39.872 38.000 0.017 0.000 1.874 60 I HN -0.352 nan 8.210 nan 0.000 0.620 61 P HA -0.032 nan 4.420 nan 0.000 0.222 61 P C -0.061 177.403 177.300 0.275 0.000 1.153 61 P CA 0.591 63.689 63.100 -0.003 0.000 0.798 61 P CB 0.047 31.562 31.700 -0.309 0.000 0.796 62 D N 1.151 121.658 120.400 0.178 0.000 2.586 62 D HA 0.271 4.912 4.640 0.001 0.000 0.234 62 D C 1.408 177.777 176.300 0.115 0.000 1.132 62 D CA 2.005 56.088 54.000 0.138 0.000 0.860 62 D CB -0.355 40.491 40.800 0.076 0.000 1.159 62 D HN 0.310 nan 8.370 nan 0.000 0.490 66 K N 1.208 121.619 120.400 0.018 0.000 2.546 66 K HA 0.947 5.268 4.320 0.001 0.000 0.264 66 K C -1.973 174.318 176.600 -0.514 0.000 0.937 66 K CA -0.539 55.576 56.287 -0.286 0.000 0.833 66 K CB 2.299 34.710 32.500 -0.148 0.000 1.378 66 K HN 0.922 nan 8.250 nan 0.000 0.432 67 A N 1.366 123.750 122.820 -0.726 0.000 2.527 67 A HA 0.831 5.152 4.320 0.001 0.000 0.293 67 A C -1.400 176.054 177.584 -0.217 0.000 1.117 67 A CA -0.728 50.992 52.037 -0.528 0.000 0.723 67 A CB 2.085 20.709 19.000 -0.626 0.000 1.313 67 A HN 0.534 nan 8.150 nan 0.000 0.411 68 S N -0.434 115.235 115.700 -0.051 0.000 2.548 68 S HA 0.614 5.085 4.470 0.001 0.000 0.276 68 S C -0.708 174.079 174.600 0.310 0.000 1.129 68 S CA -0.527 57.727 58.200 0.090 0.000 0.931 68 S CB 1.704 64.911 63.200 0.011 0.000 1.068 68 S HN 0.705 nan 8.310 nan 0.000 0.480 69 R N 3.345 123.992 120.500 0.244 0.000 2.587 69 R HA 0.398 4.739 4.340 0.001 0.000 0.283 69 R C -2.087 174.263 176.300 0.084 0.000 1.472 69 R CA -2.009 54.210 56.100 0.199 0.000 1.578 69 R CB 0.376 30.663 30.300 -0.021 0.000 1.130 69 R HN 0.322 nan 8.270 nan 0.000 0.602 70 P HA -0.024 nan 4.420 nan 0.000 0.230 70 P C -0.732 176.589 177.300 0.035 0.000 1.158 70 P CA 0.655 63.783 63.100 0.048 0.000 0.769 70 P CB 0.424 32.151 31.700 0.046 0.000 0.807 71 S N -3.116 112.609 115.700 0.041 0.000 2.636 71 S HA 0.236 4.707 4.470 0.001 0.000 0.268 71 S C 0.822 175.433 174.600 0.018 0.000 1.159 71 S CA -0.829 57.386 58.200 0.025 0.000 0.815 71 S CB 1.144 64.361 63.200 0.027 0.000 1.130 71 S HN -0.256 nan 8.310 nan 0.000 0.471 72 Q N 0.813 120.617 119.800 0.007 0.000 2.050 72 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 72 Q C 1.651 177.657 176.000 0.010 0.000 0.980 72 Q CA 2.073 57.876 55.803 -0.001 0.000 0.840 72 Q CB -0.404 28.334 28.738 -0.001 0.000 0.898 72 Q HN 0.831 nan 8.270 nan 0.000 0.424 73 E N 0.330 120.541 120.200 0.019 0.000 2.106 73 E HA -0.079 4.271 4.350 0.001 0.000 0.192 73 E C 0.109 176.748 176.600 0.065 0.000 0.984 73 E CA 0.340 56.756 56.400 0.028 0.000 0.806 73 E CB 0.027 29.738 29.700 0.019 0.000 0.750 73 E HN 0.385 nan 8.360 nan 0.000 0.458 74 N N -0.174 118.579 118.700 0.088 0.000 2.417 74 N HA 0.365 5.105 4.740 0.001 0.000 0.300 74 N C -1.339 174.329 175.510 0.264 0.000 1.102 74 N CA -0.500 52.639 53.050 0.149 0.000 0.886 74 N CB 1.315 39.871 38.487 0.116 0.000 1.203 74 N HN -0.100 nan 8.380 nan 0.000 0.496 75 F N 1.755 121.768 119.950 0.104 0.000 2.787 75 F HA 0.338 4.866 4.527 0.002 0.000 0.340 75 F C -0.843 175.171 175.800 0.357 0.000 1.232 75 F CA -0.992 57.105 58.000 0.163 0.000 1.051 75 F CB 0.730 39.797 39.000 0.113 0.000 1.330 75 F HN 0.473 nan 8.300 nan 0.000 0.522 76 S N 5.422 121.156 115.700 0.057 0.000 2.638 76 S HA 0.876 5.347 4.470 0.001 0.000 0.298 76 S C -1.365 172.961 174.600 -0.456 0.000 1.111 76 S CA -0.740 57.414 58.200 -0.077 0.000 1.027 76 S CB 2.347 65.506 63.200 -0.068 0.000 1.064 76 S HN 0.755 nan 8.310 nan 0.000 0.525 77 L N 1.384 122.197 121.223 -0.684 0.000 2.362 77 L HA 0.696 5.037 4.340 0.001 0.000 0.275 77 L C -0.821 175.726 176.870 -0.538 0.000 0.998 77 L CA 0.135 54.457 54.840 -0.863 0.000 0.820 77 L CB 2.080 43.182 42.059 -1.594 0.000 1.270 77 L HN 0.917 nan 8.230 nan 0.000 0.415 78 T N 5.753 120.095 114.554 -0.353 0.000 2.824 78 T HA 0.594 4.944 4.350 0.001 0.000 0.282 78 T C -0.910 173.682 174.700 -0.180 0.000 0.993 78 T CA -0.244 61.707 62.100 -0.247 0.000 0.967 78 T CB 1.153 69.905 68.868 -0.193 0.000 0.960 78 T HN 0.290 nan 8.240 nan 0.000 0.441 79 L N 3.628 124.731 121.223 -0.200 0.000 2.283 79 L HA 0.429 4.770 4.340 0.001 0.000 0.281 79 L C 1.473 178.239 176.870 -0.173 0.000 1.033 79 L CA -0.261 54.446 54.840 -0.221 0.000 0.848 79 L CB 1.055 42.965 42.059 -0.248 0.000 1.226 79 L HN 0.583 nan 8.230 nan 0.000 0.429 80 E N 1.159 121.269 120.200 -0.150 0.000 2.058 80 E HA -0.141 4.210 4.350 0.001 0.000 0.194 80 E C 0.602 177.140 176.600 -0.104 0.000 0.997 80 E CA 1.245 57.578 56.400 -0.112 0.000 0.801 80 E CB 0.249 29.895 29.700 -0.090 0.000 0.746 80 E HN 0.380 nan 8.360 nan 0.000 0.450 81 S N -0.461 115.169 115.700 -0.116 0.000 2.395 81 S HA 0.626 5.096 4.470 0.001 0.000 0.207 81 S C -0.819 173.715 174.600 -0.110 0.000 1.454 81 S CA -0.220 57.923 58.200 -0.096 0.000 1.211 81 S CB 0.114 63.268 63.200 -0.077 0.000 1.093 81 S HN 0.403 nan 8.310 nan 0.000 0.472 82 A N 3.503 126.258 122.820 -0.107 0.000 2.584 82 A HA 0.464 4.785 4.320 0.001 0.000 0.239 82 A C 0.819 178.359 177.584 -0.073 0.000 1.043 82 A CA 0.592 52.568 52.037 -0.101 0.000 0.756 82 A CB -0.285 18.667 19.000 -0.080 0.000 0.963 82 A HN 0.980 nan 8.150 nan 0.000 0.511 83 T N 0.424 114.937 114.554 -0.069 0.000 2.907 83 T HA 0.630 4.981 4.350 0.001 0.000 0.292 83 T C -2.301 172.390 174.700 -0.015 0.000 1.043 83 T CA -1.806 60.269 62.100 -0.042 0.000 1.003 83 T CB 1.860 70.699 68.868 -0.048 0.000 1.084 83 T HN 0.205 nan 8.240 nan 0.000 0.483 84 P HA -0.170 nan 4.420 nan 0.000 0.217 84 P C 1.865 179.181 177.300 0.028 0.000 1.148 84 P CA 1.580 64.688 63.100 0.014 0.000 0.828 84 P CB -0.084 31.623 31.700 0.011 0.000 0.783 85 S N -0.891 114.822 115.700 0.022 0.000 2.442 85 S HA -0.211 4.260 4.470 0.001 0.000 0.236 85 S C 1.716 176.356 174.600 0.067 0.000 1.007 85 S CA 0.989 59.210 58.200 0.035 0.000 0.965 85 S CB -1.132 62.082 63.200 0.023 0.000 0.773 85 S HN 0.300 nan 8.310 nan 0.000 0.504 86 Q N 0.996 120.842 119.800 0.075 0.000 2.403 86 Q HA 0.144 4.485 4.340 0.001 0.000 0.203 86 Q C -0.205 175.933 176.000 0.229 0.000 0.932 86 Q CA 0.143 56.052 55.803 0.177 0.000 0.945 86 Q CB -0.032 28.762 28.738 0.094 0.000 1.045 86 Q HN 0.423 nan 8.270 nan 0.000 0.511 87 T N 0.936 115.569 114.554 0.131 0.000 2.853 87 T HA 0.232 4.583 4.350 0.001 0.000 0.298 87 T C -0.066 174.692 174.700 0.096 0.000 0.978 87 T CA 0.223 62.395 62.100 0.120 0.000 1.152 87 T CB 0.740 69.650 68.868 0.070 0.000 0.914 87 T HN 0.141 nan 8.240 nan 0.000 0.539 88 S N 2.284 118.042 115.700 0.097 0.000 2.636 88 S HA 0.430 4.901 4.470 0.001 0.000 0.266 88 S C -1.932 172.642 174.600 -0.044 0.000 1.116 88 S CA -0.775 57.400 58.200 -0.042 0.000 0.893 88 S CB 0.502 63.551 63.200 -0.250 0.000 1.171 88 S HN 0.400 nan 8.310 nan 0.000 0.482 89 V N 2.723 122.555 119.914 -0.136 0.000 2.378 89 V HA 0.529 4.649 4.120 0.001 0.000 0.288 89 V C -1.440 174.524 176.094 -0.218 0.000 1.016 89 V CA -0.429 61.810 62.300 -0.100 0.000 0.840 89 V CB 0.626 32.435 31.823 -0.023 0.000 0.994 89 V HN 0.720 nan 8.190 nan 0.000 0.431 90 Y N 4.408 124.674 120.300 -0.057 0.000 2.320 90 Y HA 0.653 5.203 4.550 0.001 0.000 0.334 90 Y C -0.242 175.699 175.900 0.069 0.000 1.055 90 Y CA -0.630 57.562 58.100 0.152 0.000 1.143 90 Y CB 1.217 39.795 38.460 0.197 0.000 1.193 90 Y HN 0.501 nan 8.280 nan 0.000 0.477 91 F N 1.857 122.151 119.950 0.574 0.000 2.520 91 F HA 0.505 5.032 4.527 0.001 0.000 0.322 91 F C -0.199 175.759 175.800 0.263 0.000 1.103 91 F CA -0.964 57.283 58.000 0.412 0.000 0.926 91 F CB 1.336 40.527 39.000 0.319 0.000 1.154 91 F HN 0.456 nan 8.300 nan 0.000 0.453 92 c N 3.249 121.886 118.600 0.062 0.000 2.376 92 c HA 0.963 5.533 4.570 0.001 0.000 0.335 92 c C -0.384 173.662 174.090 -0.074 0.000 1.229 92 c CA -0.150 55.921 56.329 -0.431 0.000 1.867 92 c CB -0.238 41.735 42.510 -0.896 0.000 2.319 92 c HN 0.965 nan 8.230 nan 0.000 0.515 93 A N 3.688 126.428 122.820 -0.134 0.000 2.539 93 A HA 0.890 5.210 4.320 0.001 0.000 0.296 93 A C -0.484 177.119 177.584 0.031 0.000 1.073 93 A CA -0.145 51.728 52.037 -0.274 0.000 0.700 93 A CB 1.612 19.993 19.000 -1.031 0.000 1.296 93 A HN 1.620 nan 8.150 nan 0.000 0.405 94 S N 0.057 115.816 115.700 0.097 0.000 2.600 94 S HA 0.952 5.422 4.470 0.001 0.000 0.300 94 S C -0.114 174.622 174.600 0.228 0.000 1.087 94 S CA -0.159 58.194 58.200 0.253 0.000 0.965 94 S CB 1.853 65.253 63.200 0.334 0.000 1.089 94 S HN 2.205 nan 8.310 nan 0.000 0.496 95 G N 0.113 108.940 108.800 0.045 0.000 2.698 95 G HA2 0.488 4.449 3.960 0.001 0.000 0.293 95 G HA3 0.488 4.449 3.960 0.001 0.000 0.293 95 G C -0.868 173.774 174.900 -0.430 0.000 1.437 95 G CA -0.578 44.365 45.100 -0.261 0.000 0.852 95 G HN 0.721 nan 8.290 nan 0.000 0.499 96 D N -0.557 119.576 120.400 -0.445 0.000 2.325 96 D HA 0.301 4.942 4.640 0.001 0.000 0.234 96 D C 1.531 177.819 176.300 -0.020 0.000 1.122 96 D CA 0.645 54.544 54.000 -0.168 0.000 0.850 96 D CB 0.076 40.828 40.800 -0.081 0.000 0.921 96 D HN 1.464 nan 8.370 nan 0.000 0.513 97 A N 0.068 122.900 122.820 0.020 0.000 2.799 97 A HA -0.172 4.149 4.320 0.001 0.000 0.287 97 A C 0.636 178.241 177.584 0.036 0.000 1.484 97 A CA 0.955 53.031 52.037 0.066 0.000 0.813 97 A CB -2.561 16.479 19.000 0.067 0.000 1.009 97 A HN 0.827 nan 8.150 nan 0.000 0.545 98 S N -0.101 115.613 115.700 0.024 0.000 2.422 98 S HA 0.617 5.088 4.470 0.001 0.000 0.308 98 S C 0.701 175.313 174.600 0.020 0.000 1.097 98 S CA 0.095 58.304 58.200 0.016 0.000 1.099 98 S CB 1.196 64.404 63.200 0.013 0.000 0.976 98 S HN 2.038 nan 8.310 nan 0.000 0.471 99 G N 2.657 111.467 108.800 0.017 0.000 2.281 99 G HA2 0.395 4.355 3.960 0.001 0.000 0.236 99 G HA3 0.395 4.355 3.960 0.001 0.000 0.236 99 G C 0.739 175.647 174.900 0.013 0.000 1.053 99 G CA 0.090 45.202 45.100 0.019 0.000 0.874 99 G HN 2.203 nan 8.290 nan 0.000 0.450 105 T N 0.680 115.191 114.554 -0.072 0.000 2.909 105 T HA 0.569 4.920 4.350 0.001 0.000 0.286 105 T C -0.088 174.460 174.700 -0.254 0.000 1.002 105 T CA -0.641 61.352 62.100 -0.178 0.000 1.074 105 T CB 0.458 69.187 68.868 -0.231 0.000 0.984 105 T HN 0.418 nan 8.240 nan 0.000 0.495 106 L N 3.058 124.064 121.223 -0.363 0.000 2.322 106 L HA 0.453 4.794 4.340 0.001 0.000 0.279 106 L C -0.990 175.560 176.870 -0.533 0.000 1.036 106 L CA -1.194 53.390 54.840 -0.427 0.000 0.807 106 L CB 1.180 42.856 42.059 -0.637 0.000 1.226 106 L HN 0.714 nan 8.230 nan 0.000 0.433 107 Y N 2.140 122.320 120.300 -0.201 0.000 2.402 107 Y HA 0.402 4.953 4.550 0.001 0.000 0.332 107 Y C -0.188 175.645 175.900 -0.112 0.000 0.960 107 Y CA -0.482 57.593 58.100 -0.042 0.000 1.228 107 Y CB 0.790 39.295 38.460 0.075 0.000 1.120 107 Y HN 0.275 nan 8.280 nan 0.000 0.491 108 F N 1.198 121.184 119.950 0.060 0.000 2.371 108 F HA 0.589 5.117 4.527 0.001 0.000 0.329 108 F C 1.197 177.074 175.800 0.129 0.000 1.107 108 F CA -0.340 57.699 58.000 0.064 0.000 1.137 108 F CB 0.963 39.933 39.000 -0.050 0.000 1.214 108 F HN 0.539 nan 8.300 nan 0.000 0.536 109 G N 1.085 110.119 108.800 0.389 0.000 2.547 109 G HA2 0.359 4.320 3.960 0.001 0.000 0.291 109 G HA3 0.359 4.320 3.960 0.001 0.000 0.291 109 G C -2.017 173.110 174.900 0.379 0.000 1.211 109 G CA -1.181 44.090 45.100 0.284 0.000 0.950 109 G HN 0.467 nan 8.290 nan 0.000 0.504 110 P HA 0.143 nan 4.420 nan 0.000 0.242 110 P C 0.849 178.281 177.300 0.219 0.000 1.197 110 P CA 1.100 64.362 63.100 0.271 0.000 0.765 110 P CB 0.078 31.872 31.700 0.157 0.000 0.936 111 G N -0.804 108.008 108.800 0.021 0.000 2.699 111 G HA2 -0.084 3.877 3.960 0.001 0.000 0.686 111 G HA3 -0.084 3.877 3.960 0.001 0.000 0.686 111 G C -1.015 173.759 174.900 -0.211 0.000 1.301 111 G CA -0.751 44.011 45.100 -0.563 0.000 0.816 111 G HN 0.125 nan 8.290 nan 0.000 0.595 112 T N 0.738 115.187 114.554 -0.175 0.000 2.890 112 T HA 0.529 4.880 4.350 0.001 0.000 0.295 112 T C 0.356 175.073 174.700 0.028 0.000 0.993 112 T CA -0.586 61.519 62.100 0.008 0.000 0.979 112 T CB 1.300 70.239 68.868 0.119 0.000 0.967 112 T HN 0.755 nan 8.240 nan 0.000 0.441 113 R N 3.494 124.004 120.500 0.017 0.000 2.242 113 R HA 0.507 4.847 4.340 0.001 0.000 0.334 113 R C -0.900 175.447 176.300 0.078 0.000 1.071 113 R CA -0.589 55.537 56.100 0.043 0.000 0.922 113 R CB 0.058 30.372 30.300 0.025 0.000 1.023 113 R HN 0.392 nan 8.270 nan 0.000 0.458 114 L N 3.960 125.268 121.223 0.142 0.000 2.333 114 L HA 0.484 4.825 4.340 0.001 0.000 0.280 114 L C -1.222 175.716 176.870 0.113 0.000 1.004 114 L CA 0.144 55.060 54.840 0.127 0.000 0.820 114 L CB 2.310 44.476 42.059 0.178 0.000 1.247 114 L HN 0.599 nan 8.230 nan 0.000 0.416 115 T N 4.683 119.275 114.554 0.064 0.000 2.809 115 T HA 0.497 4.848 4.350 0.001 0.000 0.284 115 T C -0.794 173.927 174.700 0.034 0.000 0.992 115 T CA -0.363 61.768 62.100 0.051 0.000 0.957 115 T CB 1.402 70.292 68.868 0.037 0.000 0.942 115 T HN 0.318 nan 8.240 nan 0.000 0.439 116 V N 5.950 125.885 119.914 0.034 0.000 2.318 116 V HA 0.421 4.542 4.120 0.001 0.000 0.271 116 V C 0.119 176.219 176.094 0.011 0.000 1.030 116 V CA -0.535 61.775 62.300 0.016 0.000 0.844 116 V CB 0.201 32.032 31.823 0.012 0.000 1.015 116 V HN 0.718 nan 8.190 nan 0.000 0.460 117 L N 0.000 121.226 121.223 0.005 0.000 2.949 117 L HA 0.000 4.341 4.340 0.001 0.000 0.249 117 L CA 0.000 54.842 54.840 0.003 0.000 0.813 117 L CB 0.000 42.061 42.059 0.004 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502