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 1b6c_1_C DATA FIRST_RESID 1 DATA SEQUENCE GVQVETISPG DGRTFPKRGQ TCVVHYTGML EDGKKFDSSR DRNKPFKFML DATA SEQUENCE GKQEVIRGWE EGVAQMSVGQ RAKLTISPDY AYGATGHPGI IPPHATLVFD DATA SEQUENCE VELLKLE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 1 G C 0.000 174.535 174.900 -0.608 0.000 0.946 1 G CA 0.000 44.306 45.100 -1.324 0.000 0.502 2 V N 0.818 120.486 119.914 -0.410 0.000 2.735 2 V HA 0.769 4.898 4.120 0.015 0.000 0.310 2 V C -1.346 174.693 176.094 -0.092 0.000 1.061 2 V CA -0.501 61.712 62.300 -0.144 0.000 0.913 2 V CB 1.773 33.568 31.823 -0.047 0.000 1.005 2 V HN 0.720 nan 8.190 nan 0.000 0.428 3 Q N 4.116 123.893 119.800 -0.039 0.000 2.312 3 Q HA 0.691 5.040 4.340 0.015 0.000 0.263 3 Q C -1.416 174.581 176.000 -0.005 0.000 0.995 3 Q CA -0.749 55.040 55.803 -0.024 0.000 0.853 3 Q CB 2.648 31.379 28.738 -0.012 0.000 1.300 3 Q HN 0.639 nan 8.270 nan 0.000 0.448 4 V N 2.491 122.401 119.914 -0.007 0.000 2.378 4 V HA 0.291 4.420 4.120 0.015 0.000 0.288 4 V C -0.567 175.532 176.094 0.008 0.000 1.016 4 V CA -0.633 61.667 62.300 -0.000 0.000 0.840 4 V CB 1.465 33.286 31.823 -0.003 0.000 0.994 4 V HN 0.742 nan 8.190 nan 0.000 0.431 5 E N 2.549 122.757 120.200 0.014 0.000 2.155 5 E HA 0.400 4.759 4.350 0.015 0.000 0.264 5 E C -0.495 176.115 176.600 0.018 0.000 0.886 5 E CA -0.543 55.867 56.400 0.016 0.000 0.752 5 E CB 1.853 31.564 29.700 0.017 0.000 1.133 5 E HN 0.606 nan 8.360 nan 0.000 0.414 6 T N 3.072 117.637 114.554 0.018 0.000 2.919 6 T HA 0.141 4.501 4.350 0.015 0.000 0.302 6 T C 1.173 175.883 174.700 0.017 0.000 1.031 6 T CA 0.275 62.386 62.100 0.019 0.000 1.127 6 T CB 0.476 69.357 68.868 0.021 0.000 0.952 6 T HN 0.426 nan 8.240 nan 0.000 0.540 7 I N 0.885 121.464 120.570 0.016 0.000 3.718 7 I HA 0.180 4.359 4.170 0.015 0.000 0.297 7 I C 0.977 177.101 176.117 0.012 0.000 1.220 7 I CA 0.194 61.503 61.300 0.015 0.000 1.381 7 I CB 0.692 38.703 38.000 0.018 0.000 1.238 7 I HN 0.463 nan 8.210 nan 0.000 0.448 8 S N 0.590 116.297 115.700 0.012 0.000 2.649 8 S HA 0.427 4.906 4.470 0.015 0.000 0.274 8 S C -2.702 171.902 174.600 0.006 0.000 1.176 8 S CA -1.104 57.101 58.200 0.008 0.000 0.988 8 S CB 1.452 64.657 63.200 0.008 0.000 1.071 8 S HN -0.238 nan 8.310 nan 0.000 0.478 9 P HA 0.267 nan 4.420 nan 0.000 0.266 9 P C 0.248 177.539 177.300 -0.014 0.000 1.195 9 P CA 0.089 63.189 63.100 -0.001 0.000 0.768 9 P CB 0.545 32.245 31.700 0.000 0.000 0.838 10 G N 1.527 110.309 108.800 -0.029 0.000 2.606 10 G HA2 0.195 4.164 3.960 0.015 0.000 0.262 10 G HA3 0.195 4.164 3.960 0.015 0.000 0.262 10 G C 0.303 175.159 174.900 -0.073 0.000 1.394 10 G CA -0.390 44.674 45.100 -0.059 0.000 1.044 10 G HN 0.495 nan 8.290 nan 0.000 0.553 11 D N -2.092 118.243 120.400 -0.110 0.000 2.363 11 D HA 0.164 4.813 4.640 0.015 0.000 0.220 11 D C 1.695 177.929 176.300 -0.110 0.000 0.994 11 D CA 1.047 54.988 54.000 -0.099 0.000 0.890 11 D CB -0.239 40.497 40.800 -0.105 0.000 0.906 11 D HN 1.130 nan 8.370 nan 0.000 0.530 12 G N 1.186 109.896 108.800 -0.151 0.000 2.179 12 G HA2 -0.408 3.561 3.960 0.015 0.000 0.260 12 G HA3 -0.408 3.561 3.960 0.015 0.000 0.260 12 G C 1.150 175.963 174.900 -0.144 0.000 0.977 12 G CA 0.633 45.675 45.100 -0.097 0.000 0.641 12 G HN 0.665 nan 8.290 nan 0.000 0.533 13 R N -1.677 118.622 120.500 -0.336 0.000 2.612 13 R HA 0.259 4.608 4.340 0.015 0.000 0.260 13 R C 0.111 176.151 176.300 -0.433 0.000 0.943 13 R CA 0.669 56.626 56.100 -0.240 0.000 1.036 13 R CB -0.110 30.174 30.300 -0.025 0.000 1.520 13 R HN 0.204 nan 8.270 nan 0.000 0.563 14 T N 2.499 116.723 114.554 -0.550 0.000 2.997 14 T HA 0.377 4.736 4.350 0.015 0.000 0.311 14 T C -1.015 173.398 174.700 -0.479 0.000 1.079 14 T CA -0.215 61.671 62.100 -0.356 0.000 0.982 14 T CB -0.264 68.475 68.868 -0.214 0.000 1.032 14 T HN 0.012 nan 8.240 nan 0.000 0.581 15 F N 4.293 124.235 119.950 -0.014 0.000 2.421 15 F HA 0.403 4.930 4.527 -0.001 0.000 0.337 15 F C -1.632 174.156 175.800 -0.019 0.000 1.105 15 F CA -2.972 55.019 58.000 -0.014 0.000 1.049 15 F CB 0.662 39.657 39.000 -0.008 0.000 1.139 15 F HN 0.252 nan 8.300 nan 0.000 0.479 16 P HA 0.056 nan 4.420 nan 0.000 0.267 16 P C -1.094 176.248 177.300 0.070 0.000 1.200 16 P CA -0.081 63.049 63.100 0.051 0.000 0.772 16 P CB 0.953 32.662 31.700 0.015 0.000 0.855 17 K N 1.962 122.381 120.400 0.031 0.000 2.281 17 K HA 0.396 4.725 4.320 0.015 0.000 0.242 17 K C 0.323 176.931 176.600 0.014 0.000 0.971 17 K CA -0.973 55.332 56.287 0.031 0.000 0.834 17 K CB 1.753 34.268 32.500 0.025 0.000 1.181 17 K HN 0.324 nan 8.250 nan 0.000 0.435 18 R N 0.420 120.932 120.500 0.019 0.000 2.537 18 R HA -0.008 4.341 4.340 0.015 0.000 0.281 18 R C 0.889 177.189 176.300 0.001 0.000 0.988 18 R CA 1.260 57.370 56.100 0.016 0.000 1.077 18 R CB -0.139 30.172 30.300 0.018 0.000 0.932 18 R HN 1.054 nan 8.270 nan 0.000 0.409 19 G N 1.631 110.427 108.800 -0.005 0.000 2.284 19 G HA2 -0.283 3.686 3.960 0.015 0.000 0.230 19 G HA3 -0.283 3.686 3.960 0.015 0.000 0.230 19 G C 0.131 175.007 174.900 -0.040 0.000 1.021 19 G CA -0.284 44.806 45.100 -0.017 0.000 0.619 19 G HN 0.578 nan 8.290 nan 0.000 0.510 20 Q N 0.796 120.565 119.800 -0.052 0.000 2.368 20 Q HA 0.530 4.879 4.340 0.015 0.000 0.237 20 Q C -0.383 175.530 176.000 -0.145 0.000 0.987 20 Q CA 0.385 56.138 55.803 -0.083 0.000 0.896 20 Q CB 0.837 29.530 28.738 -0.075 0.000 1.241 20 Q HN 0.192 nan 8.270 nan 0.000 0.485 21 T N 1.592 116.047 114.554 -0.166 0.000 2.749 21 T HA 0.265 4.624 4.350 0.015 0.000 0.287 21 T C -0.476 174.035 174.700 -0.315 0.000 0.970 21 T CA -0.498 61.452 62.100 -0.250 0.000 0.980 21 T CB 0.162 68.921 68.868 -0.182 0.000 0.924 21 T HN 0.555 nan 8.240 nan 0.000 0.456 22 C N 3.834 122.799 119.300 -0.558 0.000 2.388 22 C HA 0.624 5.094 4.460 0.015 0.000 0.362 22 C C 0.481 175.256 174.990 -0.358 0.000 1.266 22 C CA -0.897 57.821 59.018 -0.501 0.000 2.028 22 C CB 0.011 27.281 27.740 -0.782 0.000 2.440 22 C HN 0.613 nan 8.230 nan 0.000 0.547 23 V N 4.560 124.379 119.914 -0.157 0.000 2.409 23 V HA 0.713 4.843 4.120 0.015 0.000 0.291 23 V C 0.098 176.215 176.094 0.039 0.000 1.020 23 V CA -0.129 62.132 62.300 -0.064 0.000 0.848 23 V CB 1.285 33.069 31.823 -0.066 0.000 0.990 23 V HN 0.864 nan 8.190 nan 0.000 0.430 24 V N 1.663 121.674 119.914 0.162 0.000 3.182 24 V HA 0.725 4.854 4.120 0.015 0.000 0.308 24 V C -1.352 174.894 176.094 0.252 0.000 1.240 24 V CA -0.704 61.745 62.300 0.249 0.000 1.063 24 V CB 2.677 34.742 31.823 0.403 0.000 1.076 24 V HN 0.782 nan 8.190 nan 0.000 0.446 25 H N 1.152 120.413 119.070 0.319 0.000 2.667 25 H HA 0.749 5.313 4.556 0.014 0.000 0.353 25 H C -1.497 174.029 175.328 0.329 0.000 1.072 25 H CA -0.015 56.188 56.048 0.258 0.000 1.214 25 H CB 1.773 31.610 29.762 0.124 0.000 1.600 25 H HN 0.923 nan 8.280 nan 0.000 0.527 26 Y N -0.213 120.331 120.300 0.406 0.000 2.677 26 Y HA 0.703 5.261 4.550 0.014 0.000 0.334 26 Y C -1.244 174.806 175.900 0.250 0.000 1.154 26 Y CA -0.963 57.351 58.100 0.357 0.000 1.070 26 Y CB 1.466 40.270 38.460 0.575 0.000 1.294 26 Y HN 0.362 nan 8.280 nan 0.000 0.475 27 T N 1.326 116.104 114.554 0.373 0.000 3.293 27 T HA 0.572 4.932 4.350 0.015 0.000 0.320 27 T C -0.606 174.125 174.700 0.050 0.000 0.995 27 T CA -0.433 61.714 62.100 0.079 0.000 1.041 27 T CB 1.077 69.931 68.868 -0.024 0.000 1.058 27 T HN 1.158 nan 8.240 nan 0.000 0.453 28 G N 2.907 111.508 108.800 -0.332 0.000 2.379 28 G HA2 0.758 4.727 3.960 0.015 0.000 0.327 28 G HA3 0.758 4.727 3.960 0.015 0.000 0.327 28 G C -0.762 173.288 174.900 -1.417 0.000 1.145 28 G CA -0.612 43.747 45.100 -1.236 0.000 0.905 28 G HN 0.590 nan 8.290 nan 0.000 0.466 29 M N 1.075 120.205 119.600 -0.783 0.000 2.593 29 M HA 0.440 4.929 4.480 0.015 0.000 0.290 29 M C -0.478 175.913 176.300 0.152 0.000 1.244 29 M CA -0.653 54.501 55.300 -0.244 0.000 0.857 29 M CB 2.536 35.053 32.600 -0.138 0.000 1.738 29 M HN 0.204 nan 8.290 nan 0.000 0.461 30 L N 0.652 122.003 121.223 0.213 0.000 2.454 30 L HA 0.292 4.642 4.340 0.015 0.000 0.256 30 L C 1.385 178.306 176.870 0.086 0.000 1.136 30 L CA -0.386 54.553 54.840 0.165 0.000 0.804 30 L CB 0.477 42.608 42.059 0.121 0.000 1.181 30 L HN 0.794 nan 8.230 nan 0.000 0.469 31 E N 0.698 120.940 120.200 0.070 0.000 2.130 31 E HA -0.273 4.086 4.350 0.015 0.000 0.196 31 E C 1.065 177.687 176.600 0.037 0.000 0.998 31 E CA 1.995 58.425 56.400 0.050 0.000 0.806 31 E CB -0.102 29.626 29.700 0.047 0.000 0.738 31 E HN 0.783 nan 8.360 nan 0.000 0.459 32 D N -1.242 119.180 120.400 0.036 0.000 2.378 32 D HA 0.003 4.652 4.640 0.015 0.000 0.227 32 D C 1.152 177.464 176.300 0.021 0.000 1.012 32 D CA 0.797 54.813 54.000 0.026 0.000 0.905 32 D CB 0.219 41.034 40.800 0.025 0.000 0.895 32 D HN 0.236 nan 8.370 nan 0.000 0.532 33 G N -0.250 108.563 108.800 0.021 0.000 2.175 33 G HA2 -0.300 3.669 3.960 0.015 0.000 0.244 33 G HA3 -0.300 3.669 3.960 0.015 0.000 0.244 33 G C 0.065 174.966 174.900 0.002 0.000 0.982 33 G CA -0.084 45.020 45.100 0.006 0.000 0.641 33 G HN 0.431 nan 8.290 nan 0.000 0.527 34 K N 1.035 121.450 120.400 0.024 0.000 2.312 34 K HA 0.369 4.699 4.320 0.015 0.000 0.287 34 K C 0.581 177.198 176.600 0.028 0.000 1.062 34 K CA -0.400 55.904 56.287 0.028 0.000 0.934 34 K CB 1.188 33.716 32.500 0.047 0.000 1.027 34 K HN 0.302 nan 8.250 nan 0.000 0.478 35 K N 2.771 123.151 120.400 -0.034 0.000 2.355 35 K HA 0.027 4.356 4.320 0.015 0.000 0.270 35 K C -0.025 176.549 176.600 -0.043 0.000 1.003 35 K CA 0.012 56.218 56.287 -0.136 0.000 0.957 35 K CB 0.352 32.773 32.500 -0.133 0.000 0.939 35 K HN 0.596 nan 8.250 nan 0.000 0.482 36 F N -0.320 119.605 119.950 -0.041 0.000 2.871 36 F HA 0.465 5.001 4.527 0.015 0.000 0.344 36 F C -0.744 175.052 175.800 -0.007 0.000 1.078 36 F CA -0.833 57.147 58.000 -0.034 0.000 1.149 36 F CB 0.598 39.563 39.000 -0.057 0.000 1.087 36 F HN 0.412 nan 8.300 nan 0.000 0.557 37 D N 0.089 120.384 120.400 -0.175 0.000 2.734 37 D HA 0.412 5.061 4.640 0.015 0.000 0.224 37 D C -1.626 174.606 176.300 -0.114 0.000 1.222 37 D CA -0.047 53.963 54.000 0.016 0.000 0.761 37 D CB 2.056 43.044 40.800 0.313 0.000 1.569 37 D HN 0.015 nan 8.370 nan 0.000 0.477 38 S N 1.162 116.741 115.700 -0.202 0.000 2.545 38 S HA 0.302 4.781 4.470 0.015 0.000 0.259 38 S C 0.764 175.113 174.600 -0.419 0.000 1.092 38 S CA 0.210 58.165 58.200 -0.408 0.000 1.054 38 S CB 0.366 63.434 63.200 -0.221 0.000 1.146 38 S HN 0.484 nan 8.310 nan 0.000 0.447 39 S N 4.677 119.935 115.700 -0.736 0.000 2.447 39 S HA -0.056 4.423 4.470 0.015 0.000 0.233 39 S C 1.717 176.346 174.600 0.047 0.000 1.006 39 S CA 0.344 58.403 58.200 -0.235 0.000 0.957 39 S CB -0.285 62.851 63.200 -0.105 0.000 0.773 39 S HN 0.761 nan 8.310 nan 0.000 0.507 40 R N 1.329 121.812 120.500 -0.028 0.000 2.066 40 R HA -0.035 4.315 4.340 0.015 0.000 0.232 40 R C 1.687 177.945 176.300 -0.070 0.000 1.131 40 R CA 1.557 57.594 56.100 -0.105 0.000 0.955 40 R CB -0.550 29.621 30.300 -0.214 0.000 0.851 40 R HN 0.447 nan 8.270 nan 0.000 0.432 41 D N 0.404 120.757 120.400 -0.079 0.000 2.221 41 D HA -0.140 4.510 4.640 0.015 0.000 0.204 41 D C 1.756 178.045 176.300 -0.019 0.000 0.982 41 D CA 1.121 55.089 54.000 -0.053 0.000 0.857 41 D CB -0.108 40.657 40.800 -0.059 0.000 0.934 41 D HN 0.228 nan 8.370 nan 0.000 0.475 42 R N 0.282 120.782 120.500 -0.001 0.000 2.275 42 R HA 0.052 4.402 4.340 0.015 0.000 0.199 42 R C 0.145 176.482 176.300 0.061 0.000 0.989 42 R CA 0.041 56.160 56.100 0.030 0.000 1.016 42 R CB -0.055 30.269 30.300 0.041 0.000 0.918 42 R HN 0.072 nan 8.270 nan 0.000 0.473 43 N N 1.074 119.826 118.700 0.088 0.000 2.735 43 N HA -0.183 4.567 4.740 0.015 0.000 0.248 43 N C -0.706 174.900 175.510 0.159 0.000 1.083 43 N CA 1.185 54.307 53.050 0.119 0.000 0.703 43 N CB -0.734 37.787 38.487 0.057 0.000 1.005 43 N HN 0.159 nan 8.380 nan 0.000 0.550 44 K N 0.204 120.720 120.400 0.192 0.000 2.615 44 K HA 0.429 4.758 4.320 0.015 0.000 0.249 44 K C -2.842 173.771 176.600 0.022 0.000 0.977 44 K CA -1.426 54.923 56.287 0.104 0.000 0.833 44 K CB 1.810 34.363 32.500 0.088 0.000 1.208 44 K HN -0.253 nan 8.250 nan 0.000 0.443 45 P HA 0.064 nan 4.420 nan 0.000 0.269 45 P C -1.104 176.233 177.300 0.060 0.000 1.209 45 P CA -0.211 62.708 63.100 -0.301 0.000 0.776 45 P CB 0.275 31.823 31.700 -0.252 0.000 0.876 46 F N 3.244 123.224 119.950 0.051 0.000 2.399 46 F HA 0.433 4.969 4.527 0.014 0.000 0.334 46 F C -0.032 175.899 175.800 0.219 0.000 1.097 46 F CA -0.469 57.658 58.000 0.212 0.000 1.076 46 F CB 1.004 40.277 39.000 0.455 0.000 1.162 46 F HN 0.101 nan 8.300 nan 0.000 0.495 47 K N 6.789 126.804 120.400 -0.642 0.000 2.324 47 K HA 0.562 4.891 4.320 0.015 0.000 0.253 47 K C -1.669 174.584 176.600 -0.578 0.000 0.932 47 K CA -0.690 55.306 56.287 -0.484 0.000 0.799 47 K CB 2.338 34.684 32.500 -0.256 0.000 1.154 47 K HN 0.574 nan 8.250 nan 0.000 0.425 48 F N -0.681 119.006 119.950 -0.438 0.000 2.654 48 F HA 0.497 5.031 4.527 0.013 0.000 0.308 48 F C -1.081 174.650 175.800 -0.114 0.000 1.108 48 F CA -1.376 56.456 58.000 -0.281 0.000 0.957 48 F CB 1.320 40.195 39.000 -0.209 0.000 1.309 48 F HN 0.376 nan 8.300 nan 0.000 0.446 49 M N 4.643 124.229 119.600 -0.024 0.000 2.080 49 M HA 0.467 4.956 4.480 0.015 0.000 0.350 49 M C -1.210 175.132 176.300 0.072 0.000 1.173 49 M CA -1.079 54.179 55.300 -0.070 0.000 1.052 49 M CB 0.977 33.561 32.600 -0.027 0.000 1.577 49 M HN 0.845 nan 8.290 nan 0.000 0.455 50 L N 6.481 127.699 121.223 -0.007 0.000 2.499 50 L HA 0.321 4.671 4.340 0.015 0.000 0.273 50 L C 0.986 177.913 176.870 0.094 0.000 1.195 50 L CA 2.070 56.987 54.840 0.129 0.000 0.882 50 L CB 0.590 42.684 42.059 0.059 0.000 1.133 50 L HN 1.002 nan 8.230 nan 0.000 0.483 51 G N 3.231 112.100 108.800 0.115 0.000 2.234 51 G HA2 -0.266 3.703 3.960 0.015 0.000 0.235 51 G HA3 -0.266 3.703 3.960 0.015 0.000 0.235 51 G C 0.951 175.882 174.900 0.052 0.000 0.997 51 G CA 0.325 45.464 45.100 0.066 0.000 0.623 51 G HN 0.598 nan 8.290 nan 0.000 0.514 52 K N 0.753 121.193 120.400 0.065 0.000 2.410 52 K HA 0.251 4.580 4.320 0.015 0.000 0.200 52 K C 0.899 177.523 176.600 0.040 0.000 1.023 52 K CA 0.331 56.645 56.287 0.045 0.000 1.149 52 K CB 0.171 32.696 32.500 0.041 0.000 0.859 52 K HN 0.568 nan 8.250 nan 0.000 0.514 53 Q N 0.325 120.153 119.800 0.046 0.000 2.453 53 Q HA -0.223 4.126 4.340 0.015 0.000 0.294 53 Q C -0.238 175.762 176.000 -0.001 0.000 1.295 53 Q CA 0.703 56.513 55.803 0.012 0.000 0.853 53 Q CB -1.522 27.208 28.738 -0.014 0.000 1.193 53 Q HN 0.492 nan 8.270 nan 0.000 0.461 54 E N -0.410 119.811 120.200 0.036 0.000 2.481 54 E HA 0.043 4.402 4.350 0.015 0.000 0.195 54 E C 0.937 177.503 176.600 -0.057 0.000 1.047 54 E CA 0.900 57.316 56.400 0.027 0.000 0.867 54 E CB 0.380 30.137 29.700 0.094 0.000 0.858 54 E HN 0.428 nan 8.360 nan 0.000 0.513 55 V N -1.432 118.397 119.914 -0.143 0.000 3.141 55 V HA 0.434 4.563 4.120 0.015 0.000 0.312 55 V C 0.198 176.125 176.094 -0.278 0.000 1.157 55 V CA -1.594 60.507 62.300 -0.332 0.000 1.041 55 V CB 1.453 32.910 31.823 -0.611 0.000 1.071 55 V HN 0.088 nan 8.190 nan 0.000 0.441 56 I N -0.985 119.358 120.570 -0.379 0.000 2.993 56 I HA 0.304 4.483 4.170 0.015 0.000 0.286 56 I C 1.727 177.762 176.117 -0.136 0.000 1.215 56 I CA -0.154 60.958 61.300 -0.314 0.000 1.393 56 I CB 0.232 37.975 38.000 -0.429 0.000 1.371 56 I HN 0.893 nan 8.210 nan 0.000 0.602 57 R N 3.098 123.521 120.500 -0.129 0.000 2.091 57 R HA -0.134 4.215 4.340 0.015 0.000 0.238 57 R C 2.094 178.467 176.300 0.122 0.000 1.136 57 R CA 2.028 58.086 56.100 -0.070 0.000 0.959 57 R CB -0.838 29.295 30.300 -0.278 0.000 0.856 57 R HN 1.029 nan 8.270 nan 0.000 0.437 58 G N -0.624 108.315 108.800 0.233 0.000 2.462 58 G HA2 -0.260 3.710 3.960 0.015 0.000 0.220 58 G HA3 -0.260 3.710 3.960 0.015 0.000 0.220 58 G C 0.819 175.835 174.900 0.195 0.000 1.121 58 G CA 0.539 45.829 45.100 0.316 0.000 0.758 58 G HN 0.418 nan 8.290 nan 0.000 0.559 59 W N 0.297 121.524 121.300 -0.122 0.000 2.480 59 W HA 0.207 4.880 4.660 0.023 0.000 0.299 59 W C 2.566 179.024 176.519 -0.103 0.000 1.187 59 W CA 0.903 58.115 57.345 -0.221 0.000 1.347 59 W CB -0.164 29.016 29.460 -0.466 0.000 1.121 59 W HN 0.300 nan 8.180 nan 0.000 0.533 60 E N 0.161 120.462 120.200 0.169 0.000 2.153 60 E HA -0.227 4.132 4.350 0.015 0.000 0.194 60 E C 1.681 178.369 176.600 0.147 0.000 0.988 60 E CA 1.703 58.211 56.400 0.179 0.000 0.811 60 E CB 0.006 29.778 29.700 0.120 0.000 0.746 60 E HN 0.307 nan 8.360 nan 0.000 0.466 61 E N -1.384 118.892 120.200 0.126 0.000 2.276 61 E HA 0.027 4.386 4.350 0.015 0.000 0.193 61 E C 1.866 178.504 176.600 0.063 0.000 0.983 61 E CA 0.463 56.927 56.400 0.106 0.000 0.861 61 E CB 0.282 30.076 29.700 0.156 0.000 0.817 61 E HN 0.351 nan 8.360 nan 0.000 0.485 62 G N 0.765 109.584 108.800 0.031 0.000 2.396 62 G HA2 -0.166 3.803 3.960 0.015 0.000 0.214 62 G HA3 -0.166 3.803 3.960 0.015 0.000 0.214 62 G C 1.631 176.500 174.900 -0.051 0.000 1.166 62 G CA 0.319 45.397 45.100 -0.038 0.000 0.793 62 G HN 0.090 nan 8.290 nan 0.000 0.533 63 V N 1.521 121.401 119.914 -0.058 0.000 2.809 63 V HA 0.054 4.183 4.120 0.015 0.000 0.256 63 V C 3.042 179.189 176.094 0.089 0.000 1.080 63 V CA 1.309 63.605 62.300 -0.007 0.000 1.102 63 V CB -0.268 31.600 31.823 0.074 0.000 0.705 63 V HN 0.426 nan 8.190 nan 0.000 0.475 64 A N -0.718 122.164 122.820 0.102 0.000 2.248 64 A HA -0.146 4.183 4.320 0.015 0.000 0.210 64 A C 2.007 179.667 177.584 0.126 0.000 1.174 64 A CA 1.082 53.188 52.037 0.114 0.000 0.750 64 A CB -0.265 18.785 19.000 0.084 0.000 0.780 64 A HN 0.654 nan 8.150 nan 0.000 0.478 65 Q N -1.298 118.575 119.800 0.122 0.000 2.280 65 Q HA 0.314 4.663 4.340 0.015 0.000 0.228 65 Q C 0.071 176.261 176.000 0.318 0.000 0.857 65 Q CA -0.166 55.721 55.803 0.140 0.000 0.939 65 Q CB 0.384 29.142 28.738 0.034 0.000 1.114 65 Q HN 0.645 nan 8.270 nan 0.000 0.514 66 M N 0.915 120.650 119.600 0.224 0.000 2.291 66 M HA 0.232 4.721 4.480 0.015 0.000 0.324 66 M C 0.109 176.457 176.300 0.080 0.000 1.148 66 M CA -0.359 55.021 55.300 0.134 0.000 1.104 66 M CB 1.416 34.037 32.600 0.035 0.000 1.483 66 M HN -0.086 nan 8.290 nan 0.000 0.467 67 S N 0.189 115.800 115.700 -0.147 0.000 2.621 67 S HA 0.605 5.084 4.470 0.015 0.000 0.302 67 S C -0.313 174.151 174.600 -0.226 0.000 1.093 67 S CA -1.142 56.775 58.200 -0.472 0.000 1.017 67 S CB 1.269 64.024 63.200 -0.741 0.000 1.077 67 S HN 0.464 nan 8.310 nan 0.000 0.517 68 V N 2.233 122.019 119.914 -0.213 0.000 2.681 68 V HA 0.335 4.464 4.120 0.015 0.000 0.306 68 V C 1.736 177.776 176.094 -0.092 0.000 1.077 68 V CA 1.742 63.969 62.300 -0.121 0.000 1.224 68 V CB -0.491 31.266 31.823 -0.110 0.000 0.879 68 V HN 1.612 nan 8.190 nan 0.000 0.494 69 G N 2.950 111.721 108.800 -0.049 0.000 2.213 69 G HA2 -0.257 3.713 3.960 0.015 0.000 0.236 69 G HA3 -0.257 3.713 3.960 0.015 0.000 0.236 69 G C 0.281 175.169 174.900 -0.019 0.000 0.991 69 G CA 0.370 45.453 45.100 -0.029 0.000 0.629 69 G HN 0.799 nan 8.290 nan 0.000 0.517 70 Q N 0.271 120.054 119.800 -0.028 0.000 2.340 70 Q HA 0.582 4.932 4.340 0.015 0.000 0.249 70 Q C 0.229 176.233 176.000 0.006 0.000 0.957 70 Q CA -0.470 55.325 55.803 -0.013 0.000 0.882 70 Q CB 0.454 29.182 28.738 -0.017 0.000 1.235 70 Q HN 0.444 nan 8.270 nan 0.000 0.439 71 R N 1.622 122.129 120.500 0.012 0.000 2.476 71 R HA 0.719 5.068 4.340 0.015 0.000 0.305 71 R C -1.957 174.354 176.300 0.019 0.000 0.965 71 R CA -0.182 55.932 56.100 0.023 0.000 0.867 71 R CB 1.499 31.816 30.300 0.027 0.000 1.176 71 R HN 0.651 nan 8.270 nan 0.000 0.447 72 A N 3.537 126.367 122.820 0.017 0.000 2.566 72 A HA 0.466 4.796 4.320 0.015 0.000 0.292 72 A C -1.597 176.004 177.584 0.028 0.000 1.112 72 A CA -0.893 51.154 52.037 0.017 0.000 0.707 72 A CB 1.724 20.727 19.000 0.005 0.000 1.302 72 A HN 0.651 nan 8.150 nan 0.000 0.409 73 K N 1.480 121.901 120.400 0.035 0.000 2.263 73 K HA 0.596 4.926 4.320 0.015 0.000 0.272 73 K C -1.404 175.231 176.600 0.059 0.000 1.033 73 K CA -0.277 56.045 56.287 0.059 0.000 0.884 73 K CB 0.329 32.859 32.500 0.051 0.000 1.107 73 K HN 0.603 nan 8.250 nan 0.000 0.460 74 L N 4.244 125.524 121.223 0.095 0.000 2.265 74 L HA 0.295 4.645 4.340 0.015 0.000 0.289 74 L C -0.248 176.729 176.870 0.178 0.000 1.033 74 L CA -0.669 54.225 54.840 0.089 0.000 0.814 74 L CB 1.672 43.738 42.059 0.011 0.000 1.203 74 L HN 0.635 nan 8.230 nan 0.000 0.423 75 T N 4.992 119.617 114.554 0.119 0.000 2.770 75 T HA 0.549 4.908 4.350 0.015 0.000 0.297 75 T C 0.032 174.805 174.700 0.122 0.000 0.997 75 T CA -0.194 61.982 62.100 0.127 0.000 0.949 75 T CB 0.651 69.563 68.868 0.073 0.000 0.941 75 T HN 0.282 nan 8.240 nan 0.000 0.457 76 I N 3.255 123.942 120.570 0.196 0.000 2.404 76 I HA 0.347 4.526 4.170 0.015 0.000 0.293 76 I C 0.867 177.082 176.117 0.163 0.000 0.992 76 I CA -0.853 60.559 61.300 0.188 0.000 1.149 76 I CB 1.736 39.923 38.000 0.311 0.000 1.315 76 I HN 0.580 nan 8.210 nan 0.000 0.446 77 S N 5.233 121.002 115.700 0.114 0.000 2.601 77 S HA 0.337 4.816 4.470 0.015 0.000 0.271 77 S C -1.959 172.752 174.600 0.185 0.000 1.305 77 S CA -1.088 57.186 58.200 0.123 0.000 1.022 77 S CB 1.316 64.561 63.200 0.075 0.000 0.940 77 S HN 0.371 nan 8.310 nan 0.000 0.525 78 P HA -0.226 nan 4.420 nan 0.000 0.217 78 P C 1.079 178.470 177.300 0.150 0.000 1.158 78 P CA 1.800 65.000 63.100 0.168 0.000 0.887 78 P CB -0.146 31.679 31.700 0.208 0.000 0.792 79 D N -2.384 118.127 120.400 0.185 0.000 2.350 79 D HA -0.184 4.465 4.640 0.015 0.000 0.216 79 D C 1.001 177.362 176.300 0.102 0.000 0.968 79 D CA 1.175 55.263 54.000 0.146 0.000 0.894 79 D CB -0.859 40.048 40.800 0.178 0.000 0.909 79 D HN 0.278 nan 8.370 nan 0.000 0.520 80 Y N 0.141 120.448 120.300 0.011 0.000 2.467 80 Y HA 0.511 5.072 4.550 0.017 0.000 0.250 80 Y C 1.509 177.381 175.900 -0.046 0.000 1.155 80 Y CA -0.225 57.871 58.100 -0.007 0.000 1.249 80 Y CB 0.798 39.273 38.460 0.025 0.000 1.146 80 Y HN 0.152 nan 8.280 nan 0.000 0.524 81 A N -1.469 121.376 122.820 0.042 0.000 3.191 81 A HA 0.339 4.668 4.320 0.015 0.000 0.191 81 A C -0.308 177.080 177.584 -0.328 0.000 1.221 81 A CA -0.187 51.779 52.037 -0.118 0.000 1.399 81 A CB -0.302 18.768 19.000 0.117 0.000 1.688 81 A HN 0.101 nan 8.150 nan 0.000 0.593 82 Y N 1.409 121.712 120.300 0.004 0.000 2.583 82 Y HA 0.403 4.962 4.550 0.015 0.000 0.294 82 Y C 1.767 177.636 175.900 -0.052 0.000 1.170 82 Y CA 0.092 58.174 58.100 -0.029 0.000 1.265 82 Y CB -0.442 37.994 38.460 -0.040 0.000 1.119 82 Y HN 0.933 nan 8.280 nan 0.000 0.522 83 G N 1.464 110.292 108.800 0.047 0.000 2.602 83 G HA2 -0.409 3.560 3.960 0.015 0.000 0.317 83 G HA3 -0.409 3.560 3.960 0.015 0.000 0.317 83 G C 1.495 176.284 174.900 -0.185 0.000 1.327 83 G CA 0.771 45.861 45.100 -0.016 0.000 0.971 83 G HN 0.533 nan 8.290 nan 0.000 0.540 84 A N -2.195 120.454 122.820 -0.286 0.000 1.898 84 A HA 0.115 4.444 4.320 0.015 0.000 0.216 84 A C 2.631 180.041 177.584 -0.290 0.000 1.181 84 A CA 3.028 54.737 52.037 -0.547 0.000 0.620 84 A CB -0.983 17.866 19.000 -0.252 0.000 0.819 84 A HN 1.171 nan 8.150 nan 0.000 0.442 85 T N -0.567 113.906 114.554 -0.134 0.000 2.746 85 T HA 0.301 4.661 4.350 0.015 0.000 0.267 85 T C 1.388 176.043 174.700 -0.076 0.000 1.039 85 T CA 1.520 63.572 62.100 -0.080 0.000 1.142 85 T CB -0.820 68.029 68.868 -0.031 0.000 0.866 85 T HN 1.587 nan 8.240 nan 0.000 0.444 86 G N 0.662 109.444 108.800 -0.031 0.000 2.698 86 G HA2 -0.216 3.753 3.960 0.015 0.000 0.233 86 G HA3 -0.216 3.753 3.960 0.015 0.000 0.233 86 G C -0.532 174.330 174.900 -0.062 0.000 1.352 86 G CA -0.032 45.047 45.100 -0.035 0.000 0.879 86 G HN 0.775 nan 8.290 nan 0.000 0.567 87 H N 0.770 119.655 119.070 -0.309 0.000 2.727 87 H HA 0.588 5.154 4.556 0.016 0.000 0.330 87 H C -2.376 172.808 175.328 -0.240 0.000 0.986 87 H CA -1.494 54.344 56.048 -0.351 0.000 1.251 87 H CB 1.704 31.062 29.762 -0.674 0.000 1.493 87 H HN 0.403 nan 8.280 nan 0.000 0.515 88 P HA -0.036 nan 4.420 nan 0.000 0.252 88 P C 0.832 178.008 177.300 -0.206 0.000 1.147 88 P CA 2.160 65.074 63.100 -0.309 0.000 0.779 88 P CB 0.192 31.691 31.700 -0.335 0.000 0.733 89 G N 2.839 111.565 108.800 -0.124 0.000 2.267 89 G HA2 -0.326 3.643 3.960 0.015 0.000 0.257 89 G HA3 -0.326 3.643 3.960 0.015 0.000 0.257 89 G C 0.792 175.661 174.900 -0.050 0.000 0.998 89 G CA 0.400 45.457 45.100 -0.071 0.000 0.620 89 G HN 0.504 nan 8.290 nan 0.000 0.529 90 I N -0.344 120.188 120.570 -0.064 0.000 3.366 90 I HA 0.401 4.580 4.170 0.015 0.000 0.267 90 I C 0.858 176.852 176.117 -0.205 0.000 1.149 90 I CA 0.262 61.511 61.300 -0.085 0.000 1.436 90 I CB 0.337 38.297 38.000 -0.066 0.000 1.379 90 I HN 0.018 nan 8.210 nan 0.000 0.460 91 I N 2.622 123.029 120.570 -0.272 0.000 2.382 91 I HA 0.323 4.503 4.170 0.015 0.000 0.286 91 I C -2.454 173.552 176.117 -0.186 0.000 1.002 91 I CA -1.943 59.157 61.300 -0.333 0.000 1.135 91 I CB 1.716 39.384 38.000 -0.554 0.000 1.288 91 I HN -0.245 nan 8.210 nan 0.000 0.448 92 P HA 0.049 nan 4.420 nan 0.000 0.268 92 P C -2.382 174.884 177.300 -0.056 0.000 1.208 92 P CA -0.682 62.378 63.100 -0.066 0.000 0.777 92 P CB -0.163 31.519 31.700 -0.030 0.000 0.875 93 P HA -0.054 nan 4.420 nan 0.000 0.272 93 P C -0.185 177.088 177.300 -0.045 0.000 1.223 93 P CA 0.471 63.504 63.100 -0.112 0.000 0.784 93 P CB 0.183 31.812 31.700 -0.118 0.000 0.923 94 H N -2.002 117.089 119.070 0.036 0.000 2.713 94 H HA -0.173 4.392 4.556 0.015 0.000 0.311 94 H C 0.204 175.558 175.328 0.043 0.000 1.175 94 H CA 0.934 57.007 56.048 0.041 0.000 1.143 94 H CB -1.924 27.856 29.762 0.030 0.000 1.434 94 H HN 0.613 nan 8.280 nan 0.000 0.418 95 A N 0.786 123.672 122.820 0.111 0.000 2.301 95 A HA 0.531 4.861 4.320 0.015 0.000 0.312 95 A C 0.634 178.286 177.584 0.115 0.000 1.182 95 A CA -0.259 51.831 52.037 0.089 0.000 0.826 95 A CB 0.858 19.873 19.000 0.025 0.000 1.134 95 A HN 0.221 nan 8.150 nan 0.000 0.501 96 T N 3.442 118.060 114.554 0.107 0.000 2.767 96 T HA 0.502 4.862 4.350 0.015 0.000 0.288 96 T C -0.081 174.698 174.700 0.132 0.000 0.963 96 T CA 0.082 62.254 62.100 0.121 0.000 1.019 96 T CB 0.017 68.942 68.868 0.095 0.000 0.923 96 T HN 0.435 nan 8.240 nan 0.000 0.468 97 L N 3.097 124.432 121.223 0.187 0.000 2.334 97 L HA 0.739 5.088 4.340 0.015 0.000 0.275 97 L C -0.461 176.520 176.870 0.186 0.000 1.036 97 L CA -1.193 53.771 54.840 0.206 0.000 0.807 97 L CB 1.559 43.822 42.059 0.340 0.000 1.231 97 L HN 0.269 nan 8.230 nan 0.000 0.438 98 V N 2.383 122.332 119.914 0.057 0.000 2.407 98 V HA 0.438 4.567 4.120 0.015 0.000 0.291 98 V C -0.721 175.337 176.094 -0.061 0.000 1.018 98 V CA -0.337 62.002 62.300 0.065 0.000 0.842 98 V CB 1.468 33.313 31.823 0.037 0.000 0.996 98 V HN 0.387 nan 8.190 nan 0.000 0.426 99 F N 2.367 122.408 119.950 0.152 0.000 2.480 99 F HA 0.492 5.027 4.527 0.014 0.000 0.329 99 F C 0.301 176.153 175.800 0.086 0.000 1.091 99 F CA -0.662 57.434 58.000 0.161 0.000 0.972 99 F CB 1.734 40.890 39.000 0.260 0.000 1.150 99 F HN 0.402 nan 8.300 nan 0.000 0.467 100 D N 3.216 123.795 120.400 0.299 0.000 2.427 100 D HA 0.391 5.041 4.640 0.015 0.000 0.226 100 D C -1.243 175.191 176.300 0.224 0.000 1.076 100 D CA 0.011 54.118 54.000 0.179 0.000 0.849 100 D CB 1.163 42.029 40.800 0.109 0.000 1.052 100 D HN 0.205 nan 8.370 nan 0.000 0.515 101 V N 3.509 123.499 119.914 0.127 0.000 2.628 101 V HA 0.457 4.586 4.120 0.015 0.000 0.306 101 V C -0.033 176.101 176.094 0.067 0.000 1.045 101 V CA -0.855 61.494 62.300 0.081 0.000 0.905 101 V CB 1.964 33.676 31.823 -0.185 0.000 0.997 101 V HN 0.530 nan 8.190 nan 0.000 0.436 102 E N 2.993 123.264 120.200 0.118 0.000 2.265 102 E HA 0.410 4.769 4.350 0.015 0.000 0.262 102 E C -1.582 175.079 176.600 0.102 0.000 0.889 102 E CA -0.845 55.614 56.400 0.100 0.000 0.789 102 E CB 1.795 31.571 29.700 0.127 0.000 1.221 102 E HN 0.594 nan 8.360 nan 0.000 0.414 103 L N 6.883 128.134 121.223 0.047 0.000 2.385 103 L HA 0.212 4.561 4.340 0.015 0.000 0.285 103 L C 0.225 177.108 176.870 0.022 0.000 1.125 103 L CA 0.337 55.197 54.840 0.032 0.000 0.890 103 L CB 0.087 42.143 42.059 -0.005 0.000 1.251 103 L HN 0.857 nan 8.230 nan 0.000 0.445 104 L N 4.214 125.461 121.223 0.040 0.000 2.027 104 L HA -0.033 4.316 4.340 0.015 0.000 0.206 104 L C 0.950 177.816 176.870 -0.007 0.000 1.074 104 L CA 1.229 56.086 54.840 0.029 0.000 0.745 104 L CB -0.537 41.548 42.059 0.043 0.000 0.898 104 L HN 0.737 nan 8.230 nan 0.000 0.433 105 K N -1.326 119.058 120.400 -0.027 0.000 2.755 105 K HA 0.536 4.865 4.320 0.015 0.000 0.294 105 K C -1.581 174.977 176.600 -0.071 0.000 1.060 105 K CA -0.867 55.392 56.287 -0.046 0.000 0.845 105 K CB 1.222 33.699 32.500 -0.038 0.000 1.539 105 K HN -0.150 nan 8.250 nan 0.000 0.379 106 L N 0.478 121.656 121.223 -0.074 0.000 2.341 106 L HA 0.602 4.951 4.340 0.015 0.000 0.267 106 L C -0.508 176.314 176.870 -0.080 0.000 1.009 106 L CA -0.819 53.966 54.840 -0.092 0.000 0.819 106 L CB 2.133 44.144 42.059 -0.081 0.000 1.323 106 L HN 0.756 nan 8.230 nan 0.000 0.425 107 E N 0.000 120.146 120.200 -0.090 0.000 2.725 107 E HA 0.000 4.359 4.350 0.015 0.000 0.291 107 E CA 0.000 56.357 56.400 -0.071 0.000 0.976 107 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440