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 1u3h_1_F DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRNKV AVTGEKVTLS cNQTNNHNNM YWYRQDTGHG LRLIYYSYGA DATA SEQUENCE GSTEKGDIPD GXYKASRPSQ ENFSLTLESA TPSQTSVYFc ASGDAGGGXX DATA SEQUENCE XYEQYFGPGT 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 0.000 177.548 177.584 -0.060 0.000 1.274 3 A CA 0.000 51.983 52.037 -0.089 0.000 0.836 3 A CB 0.000 18.904 19.000 -0.159 0.000 0.831 4 V N 0.373 120.286 119.914 -0.002 0.000 2.628 4 V HA 0.809 4.929 4.120 0.000 0.000 0.306 4 V C 0.118 176.239 176.094 0.045 0.000 1.045 4 V CA -0.408 61.904 62.300 0.020 0.000 0.905 4 V CB 1.905 33.760 31.823 0.052 0.000 0.997 4 V HN 0.433 nan 8.190 nan 0.000 0.436 5 T N 3.802 118.382 114.554 0.043 0.000 2.841 5 T HA 0.564 4.914 4.350 0.000 0.000 0.283 5 T C -0.826 173.927 174.700 0.088 0.000 1.000 5 T CA -0.604 61.534 62.100 0.064 0.000 0.977 5 T CB 1.500 70.398 68.868 0.051 0.000 0.979 5 T HN 0.710 nan 8.240 nan 0.000 0.446 6 Q N 1.341 121.213 119.800 0.121 0.000 2.310 6 Q HA 0.458 4.798 4.340 0.000 0.000 0.270 6 Q C 0.708 176.795 176.000 0.145 0.000 1.025 6 Q CA -0.596 55.313 55.803 0.177 0.000 0.772 6 Q CB 2.222 31.109 28.738 0.250 0.000 1.253 6 Q HN 0.675 nan 8.270 nan 0.000 0.450 7 S N 3.335 119.118 115.700 0.138 0.000 2.500 7 S HA -0.004 4.466 4.470 0.000 0.000 0.210 7 S C -1.486 173.158 174.600 0.073 0.000 1.101 7 S CA 0.526 58.780 58.200 0.091 0.000 1.272 7 S CB -0.657 62.589 63.200 0.077 0.000 1.071 7 S HN 0.498 nan 8.310 nan 0.000 0.397 8 P HA 0.098 nan 4.420 nan 0.000 0.253 8 P C 0.175 177.500 177.300 0.042 0.000 1.170 8 P CA 0.268 63.382 63.100 0.024 0.000 0.806 8 P CB 0.247 31.936 31.700 -0.018 0.000 0.775 9 R N 2.844 123.368 120.500 0.040 0.000 2.173 9 R HA 0.138 4.478 4.340 0.000 0.000 0.208 9 R C -0.092 176.226 176.300 0.029 0.000 1.035 9 R CA 0.844 56.973 56.100 0.048 0.000 1.004 9 R CB 0.105 30.436 30.300 0.051 0.000 0.917 9 R HN 0.406 nan 8.270 nan 0.000 0.462 10 N N 0.816 119.525 118.700 0.015 0.000 2.747 10 N HA 0.060 4.800 4.740 0.000 0.000 0.262 10 N C -1.772 173.734 175.510 -0.005 0.000 1.261 10 N CA -0.223 52.831 53.050 0.006 0.000 0.809 10 N CB 1.376 39.870 38.487 0.012 0.000 1.450 10 N HN -0.143 nan 8.380 nan 0.000 0.560 11 K N 1.726 122.115 120.400 -0.019 0.000 2.259 11 K HA 0.611 4.931 4.320 0.000 0.000 0.249 11 K C -1.202 175.379 176.600 -0.031 0.000 0.942 11 K CA -0.592 55.676 56.287 -0.031 0.000 0.816 11 K CB 2.154 34.622 32.500 -0.053 0.000 1.155 11 K HN 0.136 nan 8.250 nan 0.000 0.428 12 V N 2.111 122.008 119.914 -0.028 0.000 2.577 12 V HA 0.689 4.809 4.120 0.000 0.000 0.303 12 V C -0.539 175.537 176.094 -0.031 0.000 1.042 12 V CA -0.809 61.476 62.300 -0.025 0.000 0.872 12 V CB 1.481 33.295 31.823 -0.015 0.000 0.998 12 V HN 0.937 nan 8.190 nan 0.000 0.423 13 A N 4.035 126.834 122.820 -0.036 0.000 2.483 13 A HA 0.962 5.282 4.320 0.000 0.000 0.286 13 A C -0.786 176.778 177.584 -0.033 0.000 1.207 13 A CA -0.691 51.323 52.037 -0.039 0.000 0.764 13 A CB 1.769 20.737 19.000 -0.053 0.000 1.341 13 A HN 0.647 nan 8.150 nan 0.000 0.428 14 V N 0.469 120.362 119.914 -0.034 0.000 2.732 14 V HA 0.269 4.389 4.120 0.000 0.000 0.297 14 V C 0.733 176.805 176.094 -0.036 0.000 1.060 14 V CA -0.239 62.043 62.300 -0.030 0.000 1.038 14 V CB 1.220 33.026 31.823 -0.028 0.000 1.003 14 V HN 0.832 nan 8.190 nan 0.000 0.481 15 T N 4.179 118.714 114.554 -0.031 0.000 3.333 15 T HA 0.374 4.724 4.350 0.000 0.000 0.240 15 T C 1.008 175.685 174.700 -0.039 0.000 0.961 15 T CA 1.114 63.194 62.100 -0.034 0.000 1.215 15 T CB -0.619 68.233 68.868 -0.026 0.000 1.031 15 T HN 1.256 nan 8.240 nan 0.000 0.709 16 G N 2.366 111.137 108.800 -0.049 0.000 3.288 16 G HA2 -0.087 3.873 3.960 0.000 0.000 0.219 16 G HA3 -0.087 3.873 3.960 0.000 0.000 0.219 16 G C -0.082 174.785 174.900 -0.055 0.000 0.944 16 G CA -0.568 44.501 45.100 -0.051 0.000 0.854 16 G HN 0.580 nan 8.290 nan 0.000 0.632 17 E N 0.765 120.931 120.200 -0.058 0.000 2.371 17 E HA 0.455 4.805 4.350 0.000 0.000 0.257 17 E C -0.146 176.408 176.600 -0.076 0.000 1.134 17 E CA -0.580 55.784 56.400 -0.060 0.000 0.919 17 E CB 0.576 30.242 29.700 -0.056 0.000 1.025 17 E HN 0.116 nan 8.360 nan 0.000 0.438 18 K N 3.157 123.513 120.400 -0.074 0.000 2.300 18 K HA 0.213 4.533 4.320 0.000 0.000 0.264 18 K C -1.210 175.332 176.600 -0.095 0.000 1.083 18 K CA -0.494 55.741 56.287 -0.086 0.000 0.958 18 K CB 0.441 32.898 32.500 -0.071 0.000 1.318 18 K HN 0.258 nan 8.250 nan 0.000 0.448 19 V N 2.542 122.383 119.914 -0.121 0.000 2.904 19 V HA 0.312 4.432 4.120 0.000 0.000 0.305 19 V C 0.147 176.145 176.094 -0.159 0.000 1.067 19 V CA -0.444 61.772 62.300 -0.140 0.000 1.044 19 V CB 1.680 33.397 31.823 -0.176 0.000 1.050 19 V HN 0.743 nan 8.190 nan 0.000 0.475 20 T N 4.087 118.546 114.554 -0.157 0.000 3.223 20 T HA 0.343 4.693 4.350 0.000 0.000 0.334 20 T C -0.789 173.816 174.700 -0.157 0.000 0.940 20 T CA -0.384 61.619 62.100 -0.161 0.000 1.272 20 T CB 0.322 69.130 68.868 -0.100 0.000 0.982 20 T HN 0.273 nan 8.240 nan 0.000 0.512 21 L N 3.838 124.901 121.223 -0.266 0.000 2.385 21 L HA 0.366 4.706 4.340 0.000 0.000 0.285 21 L C 1.117 177.978 176.870 -0.014 0.000 1.125 21 L CA -0.026 54.689 54.840 -0.208 0.000 0.890 21 L CB -0.382 41.398 42.059 -0.465 0.000 1.251 21 L HN 0.624 nan 8.230 nan 0.000 0.445 22 S N 1.263 117.035 115.700 0.119 0.000 2.632 22 S HA 0.671 5.141 4.470 0.000 0.000 0.271 22 S C -0.073 174.743 174.600 0.360 0.000 1.260 22 S CA -0.870 57.469 58.200 0.232 0.000 1.010 22 S CB 1.870 65.146 63.200 0.126 0.000 0.965 22 S HN 0.616 nan 8.310 nan 0.000 0.534 23 c N 1.225 120.019 118.600 0.324 0.000 3.080 23 c HA 0.852 5.422 4.570 0.000 0.000 0.307 23 c C -1.070 173.094 174.090 0.123 0.000 1.311 23 c CA -0.474 55.963 56.329 0.181 0.000 1.533 23 c CB 1.233 43.714 42.510 -0.047 0.000 1.970 23 c HN 1.155 nan 8.230 nan 0.000 0.467 24 N N 1.388 120.131 118.700 0.072 0.000 2.431 24 N HA 0.606 5.346 4.740 0.000 0.000 0.275 24 N C -1.855 173.670 175.510 0.026 0.000 1.091 24 N CA -0.219 52.865 53.050 0.057 0.000 0.922 24 N CB 1.625 40.145 38.487 0.055 0.000 1.666 24 N HN 0.829 nan 8.380 nan 0.000 0.484 25 Q N 0.433 120.239 119.800 0.009 0.000 2.315 25 Q HA 0.490 4.830 4.340 0.000 0.000 0.273 25 Q C -1.117 174.847 176.000 -0.061 0.000 1.053 25 Q CA -0.776 55.009 55.803 -0.031 0.000 0.817 25 Q CB 1.605 30.325 28.738 -0.031 0.000 1.326 25 Q HN 0.394 nan 8.270 nan 0.000 0.423 26 T N 0.446 114.943 114.554 -0.095 0.000 3.069 26 T HA 0.108 4.458 4.350 0.000 0.000 0.252 26 T C 0.628 175.227 174.700 -0.168 0.000 1.053 26 T CA -0.057 61.982 62.100 -0.102 0.000 0.964 26 T CB -0.110 68.710 68.868 -0.080 0.000 1.005 26 T HN 0.580 nan 8.240 nan 0.000 0.532 27 N N 2.744 121.271 118.700 -0.288 0.000 2.585 27 N HA -0.085 4.655 4.740 0.000 0.000 0.188 27 N C 0.823 176.115 175.510 -0.364 0.000 1.102 27 N CA 0.261 53.006 53.050 -0.509 0.000 0.920 27 N CB -0.230 37.588 38.487 -1.115 0.000 0.963 27 N HN 0.346 nan 8.380 nan 0.000 0.447 28 N N 1.022 119.614 118.700 -0.179 0.000 2.714 28 N HA -0.188 4.552 4.740 0.000 0.000 0.250 28 N C -1.030 174.523 175.510 0.071 0.000 1.117 28 N CA 0.623 53.647 53.050 -0.043 0.000 0.719 28 N CB -1.319 37.153 38.487 -0.026 0.000 1.081 28 N HN 0.360 nan 8.380 nan 0.000 0.557 29 H N 0.477 119.545 119.070 -0.003 0.000 2.615 29 H HA 0.208 4.764 4.556 0.000 0.000 0.363 29 H C 1.521 176.848 175.328 -0.002 0.000 1.148 29 H CA -0.187 55.864 56.048 0.005 0.000 1.401 29 H CB 0.758 30.550 29.762 0.050 0.000 1.461 29 H HN 0.159 nan 8.280 nan 0.000 0.588 30 N N 0.704 119.470 118.700 0.110 0.000 2.250 30 N HA -0.100 4.640 4.740 0.000 0.000 0.181 30 N C 0.070 175.606 175.510 0.042 0.000 1.017 30 N CA 0.616 53.700 53.050 0.056 0.000 0.866 30 N CB 0.157 38.663 38.487 0.033 0.000 0.985 30 N HN 0.738 nan 8.380 nan 0.000 0.429 31 N N -0.522 118.213 118.700 0.058 0.000 2.272 31 N HA 0.452 5.192 4.740 0.000 0.000 0.305 31 N C -0.967 174.498 175.510 -0.074 0.000 1.103 31 N CA -0.503 52.518 53.050 -0.048 0.000 0.791 31 N CB 2.115 40.596 38.487 -0.010 0.000 1.356 31 N HN -0.195 nan 8.380 nan 0.000 0.486 32 M N 1.018 120.427 119.600 -0.319 0.000 2.716 32 M HA 0.468 4.948 4.480 0.000 0.000 0.307 32 M C -1.444 174.708 176.300 -0.246 0.000 1.223 32 M CA -0.706 54.506 55.300 -0.147 0.000 0.871 32 M CB 1.798 34.299 32.600 -0.165 0.000 1.739 32 M HN 0.588 nan 8.290 nan 0.000 0.475 33 Y N -1.441 118.983 120.300 0.207 0.000 2.857 33 Y HA 0.587 5.137 4.550 -0.000 0.000 0.318 33 Y C -1.446 174.681 175.900 0.378 0.000 1.313 33 Y CA -1.347 56.973 58.100 0.366 0.000 1.117 33 Y CB 1.317 39.900 38.460 0.205 0.000 1.344 33 Y HN 0.676 nan 8.280 nan 0.000 0.525 34 W N 0.829 122.411 121.300 0.471 0.000 3.028 34 W HA 0.441 5.101 4.660 -0.000 0.000 0.315 34 W C -1.848 174.783 176.519 0.186 0.000 1.062 34 W CA -0.349 57.183 57.345 0.311 0.000 1.226 34 W CB 0.784 30.286 29.460 0.070 0.000 1.100 34 W HN 0.341 nan 8.180 nan 0.000 0.364 35 Y N 1.413 122.057 120.300 0.573 0.000 2.679 35 Y HA 0.734 5.284 4.550 -0.000 0.000 0.331 35 Y C 0.373 176.349 175.900 0.128 0.000 1.183 35 Y CA -1.439 56.849 58.100 0.313 0.000 1.290 35 Y CB 1.216 39.863 38.460 0.311 0.000 1.489 35 Y HN 0.265 nan 8.280 nan 0.000 0.583 36 R N 0.298 120.875 120.500 0.129 0.000 2.542 36 R HA 0.375 4.715 4.340 0.000 0.000 0.284 36 R C -1.792 174.429 176.300 -0.132 0.000 1.167 36 R CA -0.857 55.064 56.100 -0.298 0.000 1.000 36 R CB 1.127 30.946 30.300 -0.801 0.000 1.229 36 R HN 0.662 nan 8.270 nan 0.000 0.416 37 Q N 2.349 122.107 119.800 -0.069 0.000 2.243 37 Q HA 0.271 4.611 4.340 0.000 0.000 0.252 37 Q C -1.118 174.834 176.000 -0.080 0.000 0.909 37 Q CA -0.326 55.479 55.803 0.003 0.000 0.922 37 Q CB 1.257 30.109 28.738 0.190 0.000 1.215 37 Q HN 0.622 nan 8.270 nan 0.000 0.427 38 D N 2.781 123.134 120.400 -0.078 0.000 2.970 38 D HA 0.113 4.753 4.640 0.000 0.000 0.230 38 D C -0.915 175.407 176.300 0.037 0.000 1.276 38 D CA -0.397 53.562 54.000 -0.067 0.000 0.910 38 D CB 1.754 42.435 40.800 -0.198 0.000 1.590 38 D HN 0.663 nan 8.370 nan 0.000 0.551 39 T N -0.473 114.117 114.554 0.060 0.000 2.800 39 T HA 0.367 4.717 4.350 0.000 0.000 0.283 39 T C 1.251 176.046 174.700 0.157 0.000 0.999 39 T CA 0.592 62.742 62.100 0.083 0.000 1.176 39 T CB 0.941 69.842 68.868 0.055 0.000 0.973 39 T HN 0.772 nan 8.240 nan 0.000 0.519 40 G N 3.015 111.903 108.800 0.146 0.000 2.981 40 G HA2 -0.152 3.808 3.960 0.000 0.000 0.199 40 G HA3 -0.152 3.808 3.960 0.000 0.000 0.199 40 G C -0.025 174.976 174.900 0.168 0.000 1.586 40 G CA -0.217 44.959 45.100 0.126 0.000 1.162 40 G HN 1.163 nan 8.290 nan 0.000 0.538 41 H N 0.680 119.756 119.070 0.009 0.000 2.539 41 H HA 0.592 5.148 4.556 0.000 0.000 0.247 41 H C 1.493 176.831 175.328 0.016 0.000 1.363 41 H CA -0.712 55.344 56.048 0.014 0.000 1.371 41 H CB 0.655 30.430 29.762 0.020 0.000 1.438 41 H HN 0.741 nan 8.280 nan 0.000 0.523 42 G N 2.663 111.526 108.800 0.106 0.000 3.955 42 G HA2 -0.297 3.663 3.960 0.000 0.000 0.508 42 G HA3 -0.297 3.663 3.960 0.000 0.000 0.508 42 G C 0.330 175.242 174.900 0.021 0.000 0.858 42 G CA 0.143 45.264 45.100 0.034 0.000 0.716 42 G HN 0.415 nan 8.290 nan 0.000 1.436 43 L N 0.818 122.053 121.223 0.020 0.000 2.276 43 L HA 0.518 4.858 4.340 0.000 0.000 0.286 43 L C 0.543 177.545 176.870 0.220 0.000 1.061 43 L CA 0.129 55.024 54.840 0.092 0.000 0.807 43 L CB 1.125 43.140 42.059 -0.072 0.000 1.177 43 L HN 0.412 nan 8.230 nan 0.000 0.429 44 R N 2.532 123.165 120.500 0.222 0.000 2.437 44 R HA 0.509 4.849 4.340 0.000 0.000 0.310 44 R C -0.605 175.779 176.300 0.139 0.000 0.955 44 R CA -0.920 55.271 56.100 0.152 0.000 0.851 44 R CB 2.180 32.500 30.300 0.034 0.000 1.161 44 R HN 0.326 nan 8.270 nan 0.000 0.446 45 L N 3.878 125.112 121.223 0.018 0.000 2.426 45 L HA 0.214 4.554 4.340 0.000 0.000 0.271 45 L C 0.184 177.006 176.870 -0.080 0.000 1.169 45 L CA 0.743 55.445 54.840 -0.231 0.000 0.836 45 L CB 0.513 42.422 42.059 -0.251 0.000 1.112 45 L HN 0.762 nan 8.230 nan 0.000 0.465 46 I N 3.206 123.749 120.570 -0.044 0.000 3.393 46 I HA 0.150 4.320 4.170 0.000 0.000 0.250 46 I C -0.585 175.548 176.117 0.025 0.000 1.122 46 I CA -0.188 61.104 61.300 -0.014 0.000 1.484 46 I CB 0.268 38.198 38.000 -0.117 0.000 1.468 46 I HN 0.408 nan 8.210 nan 0.000 0.461 47 Y N 0.111 120.495 120.300 0.139 0.000 2.504 47 Y HA 0.450 5.000 4.550 0.000 0.000 0.344 47 Y C -1.040 175.116 175.900 0.428 0.000 1.023 47 Y CA -1.068 57.154 58.100 0.204 0.000 1.020 47 Y CB 2.023 40.566 38.460 0.138 0.000 1.282 47 Y HN 0.060 nan 8.280 nan 0.000 0.454 48 Y N -0.420 120.032 120.300 0.252 0.000 2.609 48 Y HA 0.853 5.403 4.550 0.000 0.000 0.342 48 Y C -0.930 174.776 175.900 -0.323 0.000 1.058 48 Y CA -1.244 56.837 58.100 -0.031 0.000 1.055 48 Y CB 1.939 40.156 38.460 -0.405 0.000 1.292 48 Y HN 0.430 nan 8.280 nan 0.000 0.476 49 S N 0.077 115.392 115.700 -0.642 0.000 2.599 49 S HA 0.490 4.960 4.470 0.000 0.000 0.287 49 S C -1.100 173.188 174.600 -0.519 0.000 1.105 49 S CA -0.523 57.265 58.200 -0.688 0.000 0.899 49 S CB 0.827 63.517 63.200 -0.849 0.000 1.100 49 S HN 0.672 nan 8.310 nan 0.000 0.482 50 Y N 2.009 122.187 120.300 -0.204 0.000 2.458 50 Y HA 0.415 4.965 4.550 -0.000 0.000 0.254 50 Y C 1.761 177.596 175.900 -0.108 0.000 1.120 50 Y CA 0.387 58.415 58.100 -0.120 0.000 1.282 50 Y CB 0.566 38.989 38.460 -0.063 0.000 1.109 50 Y HN 0.929 nan 8.280 nan 0.000 0.526 51 G N -0.908 107.887 108.800 -0.008 0.000 2.725 51 G HA2 -0.045 3.915 3.960 0.000 0.000 0.100 51 G HA3 -0.045 3.915 3.960 0.000 0.000 0.100 51 G C 1.333 176.221 174.900 -0.020 0.000 2.315 51 G CA 0.155 45.246 45.100 -0.015 0.000 1.153 51 G HN 0.203 nan 8.290 nan 0.000 0.325 52 A N 0.222 123.046 122.820 0.006 0.000 1.832 52 A HA 0.482 4.802 4.320 0.000 0.000 0.214 52 A C 1.977 179.567 177.584 0.011 0.000 1.200 52 A CA 2.823 54.865 52.037 0.009 0.000 0.610 52 A CB -0.630 18.379 19.000 0.016 0.000 0.842 52 A HN 2.094 nan 8.150 nan 0.000 0.444 53 G N -1.168 107.639 108.800 0.012 0.000 5.482 53 G HA2 0.390 4.350 3.960 0.000 0.000 0.208 53 G HA3 0.390 4.350 3.960 0.000 0.000 0.208 53 G C -0.163 174.745 174.900 0.014 0.000 0.756 53 G CA 0.727 45.838 45.100 0.019 0.000 0.682 53 G HN 0.597 nan 8.290 nan 0.000 0.405 54 S N 0.393 116.090 115.700 -0.005 0.000 2.554 54 S HA 0.807 5.277 4.470 0.000 0.000 0.278 54 S C -0.308 174.242 174.600 -0.082 0.000 1.242 54 S CA 0.062 58.246 58.200 -0.028 0.000 1.051 54 S CB 1.532 64.732 63.200 -0.000 0.000 0.986 54 S HN 0.151 nan 8.310 nan 0.000 0.502 55 T N 4.385 118.886 114.554 -0.087 0.000 3.295 55 T HA 0.381 4.731 4.350 0.000 0.000 0.331 55 T C -1.832 172.785 174.700 -0.138 0.000 1.142 55 T CA -0.773 61.293 62.100 -0.057 0.000 1.078 55 T CB 1.414 70.342 68.868 0.101 0.000 1.150 55 T HN 0.617 nan 8.240 nan 0.000 0.465 56 E N 2.156 122.111 120.200 -0.407 0.000 2.248 56 E HA 0.373 4.723 4.350 0.000 0.000 0.267 56 E C -0.534 175.670 176.600 -0.660 0.000 0.877 56 E CA -0.870 55.169 56.400 -0.601 0.000 0.759 56 E CB 2.308 31.349 29.700 -1.098 0.000 1.182 56 E HN 0.461 nan 8.360 nan 0.000 0.418 57 K N 0.754 120.842 120.400 -0.519 0.000 2.355 57 K HA 0.286 4.606 4.320 0.000 0.000 0.270 57 K C 0.776 177.185 176.600 -0.319 0.000 1.003 57 K CA 0.073 55.902 56.287 -0.763 0.000 0.957 57 K CB 0.785 33.007 32.500 -0.463 0.000 0.939 57 K HN 0.621 nan 8.250 nan 0.000 0.482 58 G N 1.224 109.867 108.800 -0.262 0.000 3.387 58 G HA2 -0.020 3.940 3.960 0.000 0.000 0.195 58 G HA3 -0.020 3.940 3.960 0.000 0.000 0.195 58 G C 0.134 175.020 174.900 -0.023 0.000 1.853 58 G CA 0.002 45.123 45.100 0.036 0.000 0.879 58 G HN 0.588 nan 8.290 nan 0.000 0.651 59 D N -0.499 119.892 120.400 -0.016 0.000 2.431 59 D HA 0.088 4.728 4.640 0.000 0.000 0.235 59 D C 0.887 177.195 176.300 0.014 0.000 0.980 59 D CA 0.522 54.526 54.000 0.007 0.000 0.912 59 D CB 0.809 41.626 40.800 0.028 0.000 1.056 59 D HN 0.059 nan 8.370 nan 0.000 0.494 60 I N 3.042 123.623 120.570 0.018 0.000 3.010 60 I HA 0.138 4.308 4.170 0.000 0.000 0.330 60 I C -1.950 174.245 176.117 0.129 0.000 1.334 60 I CA -1.698 59.647 61.300 0.074 0.000 0.945 60 I CB 0.318 38.369 38.000 0.084 0.000 2.027 60 I HN -0.189 nan 8.210 nan 0.000 0.564 61 P HA -0.055 nan 4.420 nan 0.000 0.237 61 P C -0.180 177.415 177.300 0.491 0.000 1.178 61 P CA 0.290 63.539 63.100 0.248 0.000 0.766 61 P CB 0.039 31.574 31.700 -0.274 0.000 0.876 62 D N 0.944 121.534 120.400 0.317 0.000 2.450 62 D HA 0.369 5.009 4.640 0.000 0.000 0.247 62 D C 1.341 177.743 176.300 0.170 0.000 1.162 62 D CA 1.380 55.514 54.000 0.224 0.000 0.879 62 D CB -0.191 40.691 40.800 0.136 0.000 1.163 62 D HN 0.232 nan 8.370 nan 0.000 0.472 66 K N 0.328 120.610 120.400 -0.196 0.000 2.575 66 K HA 0.920 5.240 4.320 0.000 0.000 0.279 66 K C -1.622 174.692 176.600 -0.477 0.000 0.969 66 K CA -1.061 54.925 56.287 -0.500 0.000 0.868 66 K CB 3.172 35.514 32.500 -0.262 0.000 1.457 66 K HN 0.777 nan 8.250 nan 0.000 0.426 67 A N 0.477 123.004 122.820 -0.488 0.000 2.469 67 A HA 0.775 5.095 4.320 0.000 0.000 0.299 67 A C -1.330 176.244 177.584 -0.017 0.000 1.098 67 A CA -0.635 51.267 52.037 -0.225 0.000 0.737 67 A CB 2.016 20.975 19.000 -0.068 0.000 1.312 67 A HN 0.399 nan 8.150 nan 0.000 0.414 68 S N 0.391 116.148 115.700 0.095 0.000 2.672 68 S HA 0.579 5.049 4.470 0.000 0.000 0.291 68 S C -0.913 173.891 174.600 0.340 0.000 1.145 68 S CA -0.570 57.724 58.200 0.157 0.000 1.013 68 S CB 0.887 64.127 63.200 0.066 0.000 1.017 68 S HN 0.633 nan 8.310 nan 0.000 0.487 69 R N 5.508 126.184 120.500 0.293 0.000 2.868 69 R HA 0.319 4.659 4.340 0.000 0.000 0.289 69 R C -2.101 174.267 176.300 0.113 0.000 1.443 69 R CA -1.943 54.306 56.100 0.249 0.000 1.651 69 R CB 0.897 31.216 30.300 0.033 0.000 1.242 69 R HN 0.558 nan 8.270 nan 0.000 0.621 70 P HA -0.084 nan 4.420 nan 0.000 0.228 70 P C -0.210 177.121 177.300 0.051 0.000 1.151 70 P CA 0.831 63.972 63.100 0.068 0.000 0.770 70 P CB 0.456 32.196 31.700 0.067 0.000 0.786 71 S N -3.478 112.255 115.700 0.055 0.000 2.611 71 S HA 0.225 4.695 4.470 0.000 0.000 0.268 71 S C 0.872 175.489 174.600 0.028 0.000 1.156 71 S CA -0.823 57.399 58.200 0.037 0.000 0.817 71 S CB 1.204 64.427 63.200 0.037 0.000 1.122 71 S HN -0.266 nan 8.310 nan 0.000 0.466 72 Q N 1.049 120.859 119.800 0.017 0.000 2.096 72 Q HA -0.174 4.166 4.340 0.000 0.000 0.208 72 Q C 1.442 177.450 176.000 0.013 0.000 0.993 72 Q CA 2.462 58.270 55.803 0.009 0.000 0.862 72 Q CB -0.294 28.449 28.738 0.008 0.000 0.915 72 Q HN 0.921 nan 8.270 nan 0.000 0.416 73 E N -0.610 119.605 120.200 0.024 0.000 2.501 73 E HA 0.077 4.427 4.350 0.000 0.000 0.201 73 E C -0.573 176.067 176.600 0.066 0.000 1.016 73 E CA -0.052 56.366 56.400 0.031 0.000 0.920 73 E CB -0.405 29.303 29.700 0.012 0.000 1.023 73 E HN 0.254 nan 8.360 nan 0.000 0.474 74 N N 0.763 119.520 118.700 0.094 0.000 2.443 74 N HA 0.323 5.063 4.740 0.000 0.000 0.269 74 N C -1.956 173.716 175.510 0.270 0.000 0.985 74 N CA -0.556 52.584 53.050 0.149 0.000 0.921 74 N CB 0.906 39.462 38.487 0.116 0.000 1.195 74 N HN -0.059 nan 8.380 nan 0.000 0.492 75 F N 2.926 122.930 119.950 0.091 0.000 2.771 75 F HA 0.316 4.843 4.527 -0.000 0.000 0.365 75 F C -0.354 175.681 175.800 0.392 0.000 1.169 75 F CA -1.158 56.934 58.000 0.153 0.000 1.093 75 F CB 0.519 39.546 39.000 0.045 0.000 1.363 75 F HN 0.314 nan 8.300 nan 0.000 0.496 76 S N 5.175 121.016 115.700 0.235 0.000 2.654 76 S HA 0.819 5.289 4.470 0.000 0.000 0.283 76 S C -1.258 173.259 174.600 -0.137 0.000 1.180 76 S CA -0.698 57.600 58.200 0.163 0.000 1.021 76 S CB 2.196 65.439 63.200 0.072 0.000 1.018 76 S HN 0.622 nan 8.310 nan 0.000 0.532 77 L N 1.912 122.892 121.223 -0.405 0.000 2.333 77 L HA 0.634 4.974 4.340 0.000 0.000 0.280 77 L C -0.735 175.888 176.870 -0.411 0.000 1.004 77 L CA 0.106 54.534 54.840 -0.687 0.000 0.820 77 L CB 1.762 42.948 42.059 -1.456 0.000 1.247 77 L HN 0.955 nan 8.230 nan 0.000 0.416 78 T N 5.975 120.368 114.554 -0.267 0.000 2.809 78 T HA 0.593 4.943 4.350 0.000 0.000 0.284 78 T C -0.755 173.858 174.700 -0.146 0.000 0.992 78 T CA -0.280 61.707 62.100 -0.188 0.000 0.957 78 T CB 1.021 69.802 68.868 -0.145 0.000 0.942 78 T HN 0.249 nan 8.240 nan 0.000 0.439 79 L N 3.622 124.747 121.223 -0.163 0.000 2.277 79 L HA 0.381 4.721 4.340 0.000 0.000 0.284 79 L C 1.538 178.311 176.870 -0.163 0.000 1.028 79 L CA -0.058 54.665 54.840 -0.195 0.000 0.835 79 L CB 0.726 42.644 42.059 -0.235 0.000 1.215 79 L HN 0.654 nan 8.230 nan 0.000 0.425 80 E N 0.601 120.713 120.200 -0.147 0.000 2.338 80 E HA -0.071 4.279 4.350 0.000 0.000 0.197 80 E C 0.353 176.890 176.600 -0.105 0.000 1.007 80 E CA 0.621 56.953 56.400 -0.112 0.000 0.849 80 E CB 0.366 30.009 29.700 -0.095 0.000 0.774 80 E HN 0.421 nan 8.360 nan 0.000 0.506 81 S N 0.115 115.740 115.700 -0.125 0.000 2.488 81 S HA 0.399 4.869 4.470 0.000 0.000 0.151 81 S C -0.590 173.938 174.600 -0.121 0.000 1.401 81 S CA -0.294 57.843 58.200 -0.105 0.000 1.221 81 S CB 0.205 63.352 63.200 -0.088 0.000 1.407 81 S HN 0.254 nan 8.310 nan 0.000 0.406 82 A N 2.668 125.416 122.820 -0.119 0.000 2.616 82 A HA 0.417 4.737 4.320 0.000 0.000 0.234 82 A C 0.557 178.087 177.584 -0.089 0.000 1.024 82 A CA 0.855 52.823 52.037 -0.115 0.000 0.758 82 A CB -0.055 18.890 19.000 -0.093 0.000 0.939 82 A HN 0.646 nan 8.150 nan 0.000 0.510 83 T N 4.215 118.720 114.554 -0.083 0.000 2.900 83 T HA 0.507 4.857 4.350 0.000 0.000 0.295 83 T C -2.087 172.598 174.700 -0.024 0.000 1.044 83 T CA -0.797 61.270 62.100 -0.054 0.000 0.995 83 T CB 1.961 70.791 68.868 -0.064 0.000 1.072 83 T HN 0.347 nan 8.240 nan 0.000 0.473 84 P HA -0.164 nan 4.420 nan 0.000 0.217 84 P C 1.550 178.861 177.300 0.019 0.000 1.148 84 P CA 1.139 64.242 63.100 0.003 0.000 0.834 84 P CB 0.109 31.810 31.700 0.002 0.000 0.783 85 S N -1.510 114.201 115.700 0.019 0.000 2.461 85 S HA -0.085 4.385 4.470 0.000 0.000 0.228 85 S C 1.529 176.169 174.600 0.067 0.000 1.005 85 S CA 0.450 58.673 58.200 0.038 0.000 0.942 85 S CB -0.919 62.302 63.200 0.036 0.000 0.776 85 S HN 0.256 nan 8.310 nan 0.000 0.514 86 Q N 1.536 121.376 119.800 0.068 0.000 2.291 86 Q HA 0.150 4.490 4.340 0.000 0.000 0.211 86 Q C -0.541 175.591 176.000 0.219 0.000 0.925 86 Q CA 0.162 56.062 55.803 0.163 0.000 0.949 86 Q CB -0.155 28.615 28.738 0.053 0.000 1.015 86 Q HN 0.361 nan 8.270 nan 0.000 0.477 87 T N 1.544 116.179 114.554 0.135 0.000 2.910 87 T HA 0.337 4.687 4.350 0.000 0.000 0.323 87 T C -0.417 174.347 174.700 0.107 0.000 1.091 87 T CA -0.255 61.919 62.100 0.124 0.000 0.960 87 T CB 0.455 69.359 68.868 0.061 0.000 1.024 87 T HN 0.303 nan 8.240 nan 0.000 0.509 88 S N 1.415 117.216 115.700 0.169 0.000 2.622 88 S HA 0.340 4.810 4.470 0.000 0.000 0.275 88 S C -0.838 173.775 174.600 0.023 0.000 1.112 88 S CA -1.069 57.149 58.200 0.029 0.000 0.837 88 S CB 0.329 63.473 63.200 -0.092 0.000 1.082 88 S HN 0.277 nan 8.310 nan 0.000 0.456 89 V N 2.830 122.695 119.914 -0.081 0.000 2.509 89 V HA 0.173 4.293 4.120 0.000 0.000 0.297 89 V C -0.705 175.173 176.094 -0.359 0.000 1.014 89 V CA 0.400 62.591 62.300 -0.181 0.000 1.127 89 V CB -1.310 30.324 31.823 -0.315 0.000 0.925 89 V HN 0.712 nan 8.190 nan 0.000 0.480 90 Y N 4.926 125.033 120.300 -0.321 0.000 2.330 90 Y HA 0.648 5.198 4.550 0.000 0.000 0.336 90 Y C -0.110 175.753 175.900 -0.063 0.000 1.036 90 Y CA -1.040 56.984 58.100 -0.128 0.000 1.125 90 Y CB 1.087 39.493 38.460 -0.091 0.000 1.194 90 Y HN 0.472 nan 8.280 nan 0.000 0.469 91 F N 1.714 121.989 119.950 0.542 0.000 2.492 91 F HA 0.546 5.073 4.527 -0.000 0.000 0.327 91 F C 0.170 176.268 175.800 0.497 0.000 1.079 91 F CA -1.129 57.143 58.000 0.453 0.000 0.967 91 F CB 1.211 40.337 39.000 0.211 0.000 1.169 91 F HN 0.464 nan 8.300 nan 0.000 0.472 92 c N 2.389 121.172 118.600 0.306 0.000 2.399 92 c HA 0.979 5.549 4.570 0.000 0.000 0.348 92 c C -0.415 173.734 174.090 0.098 0.000 1.183 92 c CA -0.134 56.014 56.329 -0.302 0.000 2.023 92 c CB 0.191 42.244 42.510 -0.761 0.000 2.361 92 c HN 1.020 nan 8.230 nan 0.000 0.521 93 A N 2.738 125.603 122.820 0.076 0.000 2.606 93 A HA 0.871 5.191 4.320 0.000 0.000 0.293 93 A C -0.694 177.003 177.584 0.188 0.000 1.082 93 A CA 0.032 52.095 52.037 0.044 0.000 0.685 93 A CB 1.424 20.292 19.000 -0.220 0.000 1.284 93 A HN 1.841 nan 8.150 nan 0.000 0.408 94 S N -0.154 115.640 115.700 0.156 0.000 2.569 94 S HA 0.968 5.438 4.470 0.000 0.000 0.280 94 S C -0.188 174.638 174.600 0.376 0.000 1.111 94 S CA -0.072 58.312 58.200 0.306 0.000 0.887 94 S CB 1.729 65.075 63.200 0.244 0.000 1.095 94 S HN 2.480 nan 8.310 nan 0.000 0.476 95 G N 0.378 109.383 108.800 0.342 0.000 2.550 95 G HA2 0.486 4.446 3.960 0.000 0.000 0.293 95 G HA3 0.486 4.446 3.960 0.000 0.000 0.293 95 G C -2.098 172.685 174.900 -0.195 0.000 1.402 95 G CA -0.700 44.385 45.100 -0.026 0.000 0.784 95 G HN 0.684 nan 8.290 nan 0.000 0.482 96 D N 0.285 120.446 120.400 -0.399 0.000 2.345 96 D HA 0.478 5.118 4.640 0.000 0.000 0.247 96 D C 1.027 177.290 176.300 -0.061 0.000 1.108 96 D CA 0.389 54.135 54.000 -0.423 0.000 0.894 96 D CB 1.451 41.650 40.800 -1.002 0.000 1.203 96 D HN 0.670 nan 8.370 nan 0.000 0.430 97 A N 2.472 125.283 122.820 -0.015 0.000 2.899 97 A HA 0.419 4.739 4.320 0.000 0.000 0.290 97 A C 0.996 178.754 177.584 0.290 0.000 1.768 97 A CA 1.072 53.186 52.037 0.128 0.000 1.304 97 A CB -0.918 18.110 19.000 0.047 0.000 0.990 97 A HN 0.646 nan 8.150 nan 0.000 0.596 98 G N -0.041 108.981 108.800 0.370 0.000 3.432 98 G HA2 0.506 4.466 3.960 0.000 0.000 0.124 98 G HA3 0.506 4.466 3.960 0.000 0.000 0.124 98 G C 0.827 175.806 174.900 0.131 0.000 1.237 98 G CA 0.995 46.254 45.100 0.264 0.000 1.347 98 G HN 1.878 nan 8.290 nan 0.000 0.654 99 G N -0.746 108.105 108.800 0.085 0.000 2.813 99 G HA2 0.361 4.321 3.960 0.000 0.000 0.194 99 G HA3 0.361 4.321 3.960 0.000 0.000 0.194 99 G C 0.807 175.642 174.900 -0.108 0.000 1.010 99 G CA 0.798 45.914 45.100 0.027 0.000 0.771 99 G HN 1.636 nan 8.290 nan 0.000 0.485 105 E N 2.562 122.725 120.200 -0.063 0.000 2.414 105 E HA 0.164 4.514 4.350 0.000 0.000 0.263 105 E C -1.077 175.210 176.600 -0.522 0.000 1.000 105 E CA -0.117 56.110 56.400 -0.288 0.000 0.914 105 E CB 0.706 30.216 29.700 -0.316 0.000 0.948 105 E HN 0.578 nan 8.360 nan 0.000 0.444 106 Q N 2.709 122.148 119.800 -0.602 0.000 2.274 106 Q HA 0.245 4.585 4.340 0.000 0.000 0.260 106 Q C -1.445 174.011 176.000 -0.908 0.000 0.974 106 Q CA -0.808 54.552 55.803 -0.739 0.000 0.876 106 Q CB 1.473 29.711 28.738 -0.834 0.000 1.297 106 Q HN 0.535 nan 8.270 nan 0.000 0.446 107 Y N 1.655 121.754 120.300 -0.336 0.000 2.417 107 Y HA 0.303 4.853 4.550 0.000 0.000 0.336 107 Y C -0.467 175.261 175.900 -0.286 0.000 0.961 107 Y CA -0.650 57.321 58.100 -0.216 0.000 1.215 107 Y CB 0.352 38.791 38.460 -0.035 0.000 1.120 107 Y HN 0.483 nan 8.280 nan 0.000 0.499 108 F N 1.171 121.150 119.950 0.047 0.000 2.380 108 F HA 0.555 5.082 4.527 -0.000 0.000 0.325 108 F C 1.239 177.071 175.800 0.052 0.000 1.136 108 F CA -0.332 57.662 58.000 -0.010 0.000 1.171 108 F CB 0.677 39.567 39.000 -0.182 0.000 1.230 108 F HN 0.527 nan 8.300 nan 0.000 0.554 109 G N 0.839 109.833 108.800 0.323 0.000 2.535 109 G HA2 0.374 4.334 3.960 0.000 0.000 0.303 109 G HA3 0.374 4.334 3.960 0.000 0.000 0.303 109 G C -1.817 173.264 174.900 0.301 0.000 1.237 109 G CA -1.085 44.164 45.100 0.249 0.000 0.986 109 G HN 0.428 nan 8.290 nan 0.000 0.494 110 P HA 0.062 nan 4.420 nan 0.000 0.214 110 P C 0.888 178.430 177.300 0.404 0.000 1.163 110 P CA 1.929 65.175 63.100 0.243 0.000 0.883 110 P CB 0.129 31.928 31.700 0.165 0.000 0.788 111 G N -2.717 106.300 108.800 0.361 0.000 2.369 111 G HA2 0.306 4.266 3.960 0.000 0.000 0.307 111 G HA3 0.306 4.266 3.960 0.000 0.000 0.307 111 G C -1.673 173.257 174.900 0.050 0.000 1.327 111 G CA -0.443 44.763 45.100 0.177 0.000 0.963 111 G HN 0.148 nan 8.290 nan 0.000 0.590 112 T N 0.100 114.596 114.554 -0.097 0.000 3.798 112 T HA 0.452 4.802 4.350 0.000 0.000 0.339 112 T C -0.400 174.290 174.700 -0.018 0.000 0.967 112 T CA -0.680 61.419 62.100 -0.001 0.000 1.046 112 T CB 1.452 70.363 68.868 0.072 0.000 1.092 112 T HN 0.762 nan 8.240 nan 0.000 0.465 113 R N 3.175 123.671 120.500 -0.007 0.000 2.229 113 R HA 0.696 5.036 4.340 0.000 0.000 0.328 113 R C -1.119 175.189 176.300 0.013 0.000 1.009 113 R CA -0.683 55.421 56.100 0.008 0.000 0.864 113 R CB 0.386 30.689 30.300 0.005 0.000 1.085 113 R HN 0.416 nan 8.270 nan 0.000 0.453 114 L N 3.342 124.588 121.223 0.037 0.000 2.365 114 L HA 0.556 4.896 4.340 0.000 0.000 0.273 114 L C -1.241 175.645 176.870 0.025 0.000 1.000 114 L CA 0.040 54.883 54.840 0.004 0.000 0.819 114 L CB 2.585 44.610 42.059 -0.057 0.000 1.284 114 L HN 0.669 nan 8.230 nan 0.000 0.418 115 T N 4.345 118.900 114.554 0.003 0.000 2.881 115 T HA 0.357 4.707 4.350 0.000 0.000 0.291 115 T C 0.794 175.490 174.700 -0.007 0.000 0.990 115 T CA -0.114 61.990 62.100 0.007 0.000 0.976 115 T CB 1.519 70.391 68.868 0.006 0.000 0.970 115 T HN 0.505 nan 8.240 nan 0.000 0.438 116 V N 1.723 121.634 119.914 -0.005 0.000 2.795 116 V HA 0.423 4.543 4.120 0.000 0.000 0.243 116 V C 0.775 176.861 176.094 -0.013 0.000 1.069 116 V CA 0.061 62.351 62.300 -0.017 0.000 1.089 116 V CB -1.075 30.735 31.823 -0.021 0.000 0.756 116 V HN 0.904 nan 8.190 nan 0.000 0.471 117 L N 0.000 121.220 121.223 -0.005 0.000 2.949 117 L HA 0.000 4.340 4.340 0.000 0.000 0.249 117 L CA 0.000 54.838 54.840 -0.004 0.000 0.813 117 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 117 L HN 0.000 nan 8.230 nan 0.000 0.502