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 1qpf_1_A 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 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.551 174.900 -0.582 0.000 0.946 1 G CA 0.000 44.573 45.100 -0.878 0.000 0.502 2 V N 0.337 119.991 119.914 -0.434 0.000 2.513 2 V HA 0.758 4.878 4.120 0.000 0.000 0.299 2 V C -0.878 175.159 176.094 -0.095 0.000 1.035 2 V CA -0.458 61.741 62.300 -0.170 0.000 0.889 2 V CB 1.491 33.276 31.823 -0.064 0.000 0.988 2 V HN 0.708 nan 8.190 nan 0.000 0.440 3 Q N 4.742 124.514 119.800 -0.047 0.000 2.330 3 Q HA 0.616 4.956 4.340 0.000 0.000 0.269 3 Q C -1.373 174.621 176.000 -0.010 0.000 1.022 3 Q CA -0.719 55.067 55.803 -0.027 0.000 0.796 3 Q CB 2.605 31.331 28.738 -0.021 0.000 1.271 3 Q HN 0.651 nan 8.270 nan 0.000 0.450 4 V N 1.945 121.854 119.914 -0.008 0.000 2.427 4 V HA 0.345 4.465 4.120 0.000 0.000 0.286 4 V C -0.250 175.846 176.094 0.003 0.000 1.034 4 V CA -0.537 61.761 62.300 -0.003 0.000 0.893 4 V CB 1.567 33.392 31.823 0.002 0.000 0.982 4 V HN 0.761 nan 8.190 nan 0.000 0.452 5 E N 2.620 122.823 120.200 0.005 0.000 2.325 5 E HA 0.314 4.664 4.350 0.000 0.000 0.248 5 E C -0.822 175.783 176.600 0.008 0.000 0.912 5 E CA -0.505 55.900 56.400 0.007 0.000 0.782 5 E CB 1.279 30.984 29.700 0.008 0.000 1.264 5 E HN 0.714 nan 8.360 nan 0.000 0.417 6 T N 5.854 120.414 114.554 0.010 0.000 2.817 6 T HA 0.079 4.429 4.350 0.000 0.000 0.295 6 T C 1.405 176.110 174.700 0.008 0.000 0.958 6 T CA -0.282 61.824 62.100 0.009 0.000 1.157 6 T CB 0.422 69.297 68.868 0.013 0.000 0.898 6 T HN 0.445 nan 8.240 nan 0.000 0.536 7 I N 1.639 122.213 120.570 0.007 0.000 2.385 7 I HA 0.099 4.269 4.170 0.000 0.000 0.244 7 I C 1.115 177.236 176.117 0.005 0.000 1.089 7 I CA 0.736 62.040 61.300 0.007 0.000 1.410 7 I CB -0.619 37.386 38.000 0.008 0.000 1.117 7 I HN 0.406 nan 8.210 nan 0.000 0.429 8 S N 1.345 117.048 115.700 0.005 0.000 2.557 8 S HA 0.503 4.973 4.470 0.000 0.000 0.291 8 S C -2.448 172.150 174.600 -0.003 0.000 1.116 8 S CA -0.916 57.285 58.200 0.002 0.000 0.992 8 S CB 2.392 65.594 63.200 0.003 0.000 1.028 8 S HN -0.095 nan 8.310 nan 0.000 0.484 9 P HA 0.290 nan 4.420 nan 0.000 0.269 9 P C 0.141 177.426 177.300 -0.026 0.000 1.215 9 P CA -0.010 63.085 63.100 -0.010 0.000 0.780 9 P CB 0.475 32.173 31.700 -0.004 0.000 0.898 10 G N 0.669 109.441 108.800 -0.047 0.000 2.753 10 G HA2 0.249 4.209 3.960 0.000 0.000 0.285 10 G HA3 0.249 4.209 3.960 0.000 0.000 0.285 10 G C 0.347 175.197 174.900 -0.083 0.000 1.344 10 G CA -0.447 44.602 45.100 -0.084 0.000 1.050 10 G HN 0.481 nan 8.290 nan 0.000 0.532 11 D N -1.642 118.692 120.400 -0.111 0.000 2.310 11 D HA 0.060 4.700 4.640 0.000 0.000 0.212 11 D C 1.764 178.022 176.300 -0.069 0.000 0.965 11 D CA 1.191 55.142 54.000 -0.082 0.000 0.879 11 D CB -0.556 40.194 40.800 -0.083 0.000 0.921 11 D HN 1.272 nan 8.370 nan 0.000 0.510 12 G N 0.508 109.236 108.800 -0.121 0.000 2.166 12 G HA2 -0.390 3.570 3.960 0.000 0.000 0.260 12 G HA3 -0.390 3.570 3.960 0.000 0.000 0.260 12 G C 1.152 176.111 174.900 0.100 0.000 0.986 12 G CA 0.696 45.789 45.100 -0.011 0.000 0.683 12 G HN 0.515 nan 8.290 nan 0.000 0.527 13 R N -1.358 119.127 120.500 -0.025 0.000 2.493 13 R HA 0.132 4.472 4.340 0.000 0.000 0.177 13 R C 0.317 176.667 176.300 0.083 0.000 0.861 13 R CA 0.667 56.824 56.100 0.095 0.000 1.083 13 R CB 0.153 30.479 30.300 0.043 0.000 1.328 13 R HN 0.261 nan 8.270 nan 0.000 0.615 14 T N 2.597 117.084 114.554 -0.112 0.000 2.727 14 T HA 0.346 4.696 4.350 0.000 0.000 0.295 14 T C -0.766 173.781 174.700 -0.254 0.000 0.915 14 T CA 0.276 62.321 62.100 -0.092 0.000 1.066 14 T CB 0.047 68.861 68.868 -0.090 0.000 0.891 14 T HN -0.100 nan 8.240 nan 0.000 0.516 15 F N 4.581 124.525 119.950 -0.009 0.000 2.508 15 F HA 0.437 4.964 4.527 0.000 0.000 0.325 15 F C -1.881 173.911 175.800 -0.015 0.000 1.090 15 F CA -2.719 55.276 58.000 -0.009 0.000 0.945 15 F CB 1.580 40.578 39.000 -0.003 0.000 1.156 15 F HN 0.315 nan 8.300 nan 0.000 0.463 16 P HA 0.076 nan 4.420 nan 0.000 0.271 16 P C -0.974 176.371 177.300 0.074 0.000 1.226 16 P CA -0.324 62.814 63.100 0.063 0.000 0.765 16 P CB 0.802 32.514 31.700 0.021 0.000 0.835 17 K N 2.890 123.314 120.400 0.039 0.000 2.098 17 K HA 0.269 4.589 4.320 0.000 0.000 0.261 17 K C 0.548 177.157 176.600 0.014 0.000 0.987 17 K CA -0.939 55.367 56.287 0.030 0.000 0.916 17 K CB 1.105 33.617 32.500 0.020 0.000 1.039 17 K HN 0.457 nan 8.250 nan 0.000 0.455 18 R N 0.437 120.948 120.500 0.018 0.000 2.446 18 R HA 0.104 4.444 4.340 0.000 0.000 0.325 18 R C 0.491 176.792 176.300 0.001 0.000 0.997 18 R CA 1.202 57.311 56.100 0.016 0.000 1.010 18 R CB -0.587 29.726 30.300 0.022 0.000 0.946 18 R HN 0.934 nan 8.270 nan 0.000 0.422 19 G N 2.815 111.608 108.800 -0.012 0.000 2.425 19 G HA2 -0.175 3.785 3.960 0.000 0.000 0.177 19 G HA3 -0.175 3.785 3.960 0.000 0.000 0.177 19 G C -0.198 174.676 174.900 -0.044 0.000 0.999 19 G CA -0.570 44.517 45.100 -0.021 0.000 0.723 19 G HN 0.565 nan 8.290 nan 0.000 0.491 20 Q N 0.505 120.268 119.800 -0.062 0.000 2.193 20 Q HA 0.620 4.960 4.340 0.000 0.000 0.246 20 Q C -0.612 175.291 176.000 -0.162 0.000 0.959 20 Q CA -0.331 55.418 55.803 -0.090 0.000 0.904 20 Q CB 1.473 30.166 28.738 -0.074 0.000 1.238 20 Q HN 0.101 nan 8.270 nan 0.000 0.469 21 T N 1.129 115.580 114.554 -0.172 0.000 2.767 21 T HA 0.269 4.619 4.350 0.000 0.000 0.288 21 T C -0.580 173.947 174.700 -0.289 0.000 0.963 21 T CA -0.378 61.572 62.100 -0.250 0.000 1.019 21 T CB 0.101 68.864 68.868 -0.175 0.000 0.923 21 T HN 0.531 nan 8.240 nan 0.000 0.468 22 C N 4.056 123.061 119.300 -0.491 0.000 2.307 22 C HA 0.568 5.028 4.460 0.000 0.000 0.340 22 C C 0.461 175.336 174.990 -0.191 0.000 1.275 22 C CA -0.987 57.810 59.018 -0.368 0.000 1.811 22 C CB -0.014 27.407 27.740 -0.533 0.000 2.372 22 C HN 0.629 nan 8.230 nan 0.000 0.531 23 V N 5.293 125.170 119.914 -0.062 0.000 2.350 23 V HA 0.587 4.707 4.120 0.000 0.000 0.276 23 V C 0.239 176.397 176.094 0.106 0.000 1.028 23 V CA -0.065 62.242 62.300 0.011 0.000 0.860 23 V CB 1.003 32.806 31.823 -0.033 0.000 0.990 23 V HN 0.815 nan 8.190 nan 0.000 0.453 24 V N 1.956 122.028 119.914 0.263 0.000 3.126 24 V HA 0.728 4.848 4.120 0.000 0.000 0.314 24 V C -1.078 175.256 176.094 0.399 0.000 1.138 24 V CA -0.753 61.755 62.300 0.346 0.000 1.034 24 V CB 2.525 34.666 31.823 0.531 0.000 1.075 24 V HN 0.747 nan 8.190 nan 0.000 0.442 25 H N 2.090 121.352 119.070 0.320 0.000 2.970 25 H HA 0.660 5.216 4.556 0.000 0.000 0.315 25 H C -1.258 174.245 175.328 0.291 0.000 0.992 25 H CA -0.615 55.582 56.048 0.249 0.000 1.363 25 H CB 1.194 31.033 29.762 0.128 0.000 1.532 25 H HN 0.879 nan 8.280 nan 0.000 0.514 26 Y N 0.532 121.045 120.300 0.356 0.000 2.630 26 Y HA 0.791 5.341 4.550 0.000 0.000 0.337 26 Y C -0.883 175.123 175.900 0.175 0.000 1.051 26 Y CA -1.085 57.199 58.100 0.307 0.000 1.121 26 Y CB 1.370 40.157 38.460 0.546 0.000 1.299 26 Y HN 0.290 nan 8.280 nan 0.000 0.498 27 T N 1.850 116.526 114.554 0.203 0.000 3.050 27 T HA 0.490 4.840 4.350 0.000 0.000 0.310 27 T C -0.343 174.332 174.700 -0.041 0.000 0.978 27 T CA -0.526 61.538 62.100 -0.060 0.000 1.013 27 T CB 0.797 69.606 68.868 -0.100 0.000 1.000 27 T HN 1.129 nan 8.240 nan 0.000 0.447 28 G N 3.386 112.007 108.800 -0.298 0.000 2.339 28 G HA2 0.634 4.594 3.960 0.000 0.000 0.287 28 G HA3 0.634 4.594 3.960 0.000 0.000 0.287 28 G C -0.477 173.661 174.900 -1.270 0.000 1.163 28 G CA -0.408 44.032 45.100 -1.101 0.000 0.872 28 G HN 0.581 nan 8.290 nan 0.000 0.464 29 M N 1.323 120.454 119.600 -0.781 0.000 2.644 29 M HA 0.474 4.954 4.480 0.000 0.000 0.304 29 M C -0.391 175.908 176.300 -0.001 0.000 1.215 29 M CA -0.667 54.441 55.300 -0.321 0.000 0.871 29 M CB 2.554 35.044 32.600 -0.182 0.000 1.740 29 M HN 0.209 nan 8.290 nan 0.000 0.464 30 L N 0.639 121.930 121.223 0.113 0.000 2.387 30 L HA 0.308 4.648 4.340 0.000 0.000 0.266 30 L C 1.431 178.340 176.870 0.066 0.000 1.059 30 L CA -0.230 54.694 54.840 0.140 0.000 0.801 30 L CB 1.188 43.331 42.059 0.139 0.000 1.223 30 L HN 0.840 nan 8.230 nan 0.000 0.456 31 E N 0.762 121.001 120.200 0.065 0.000 2.208 31 E HA -0.277 4.073 4.350 0.000 0.000 0.202 31 E C 0.566 177.184 176.600 0.030 0.000 1.014 31 E CA 1.946 58.373 56.400 0.046 0.000 0.819 31 E CB 0.096 29.824 29.700 0.047 0.000 0.735 31 E HN 0.704 nan 8.360 nan 0.000 0.469 32 D N -1.943 118.475 120.400 0.030 0.000 2.561 32 D HA 0.077 4.717 4.640 0.000 0.000 0.232 32 D C 1.086 177.394 176.300 0.013 0.000 1.198 32 D CA 0.503 54.515 54.000 0.020 0.000 0.826 32 D CB 0.509 41.321 40.800 0.020 0.000 0.992 32 D HN 0.369 nan 8.370 nan 0.000 0.490 33 G N 1.372 110.176 108.800 0.007 0.000 2.328 33 G HA2 -0.368 3.592 3.960 0.000 0.000 0.256 33 G HA3 -0.368 3.592 3.960 0.000 0.000 0.256 33 G C 0.443 175.335 174.900 -0.013 0.000 1.014 33 G CA 0.280 45.376 45.100 -0.008 0.000 0.620 33 G HN 0.445 nan 8.290 nan 0.000 0.530 34 K N 1.424 121.829 120.400 0.008 0.000 2.436 34 K HA 0.222 4.542 4.320 0.000 0.000 0.282 34 K C 0.749 177.354 176.600 0.009 0.000 1.044 34 K CA 0.156 56.452 56.287 0.016 0.000 1.028 34 K CB 0.448 32.973 32.500 0.040 0.000 0.919 34 K HN 0.345 nan 8.250 nan 0.000 0.474 35 K N 4.024 124.400 120.400 -0.039 0.000 2.249 35 K HA 0.063 4.383 4.320 0.000 0.000 0.280 35 K C 0.140 176.710 176.600 -0.050 0.000 1.033 35 K CA -0.250 55.958 56.287 -0.131 0.000 0.946 35 K CB 0.436 32.848 32.500 -0.146 0.000 1.005 35 K HN 0.534 nan 8.250 nan 0.000 0.469 36 F N 0.612 120.532 119.950 -0.051 0.000 2.724 36 F HA 0.428 4.955 4.527 -0.000 0.000 0.306 36 F C -0.421 175.369 175.800 -0.016 0.000 1.100 36 F CA -0.736 57.242 58.000 -0.036 0.000 1.255 36 F CB 0.500 39.474 39.000 -0.042 0.000 1.072 36 F HN 0.451 nan 8.300 nan 0.000 0.589 37 D N -0.419 119.824 120.400 -0.261 0.000 2.728 37 D HA 0.428 5.068 4.640 0.000 0.000 0.249 37 D C -1.690 174.458 176.300 -0.254 0.000 1.225 37 D CA -0.222 53.717 54.000 -0.103 0.000 0.748 37 D CB 1.976 42.874 40.800 0.164 0.000 1.326 37 D HN 0.008 nan 8.370 nan 0.000 0.426 38 S N 0.303 115.845 115.700 -0.264 0.000 2.584 38 S HA 0.392 4.862 4.470 0.000 0.000 0.280 38 S C 0.605 174.954 174.600 -0.418 0.000 1.162 38 S CA 0.190 58.143 58.200 -0.412 0.000 0.951 38 S CB 0.844 63.883 63.200 -0.269 0.000 1.108 38 S HN 0.539 nan 8.310 nan 0.000 0.464 39 S N 4.693 120.006 115.700 -0.646 0.000 2.428 39 S HA -0.017 4.453 4.470 0.000 0.000 0.230 39 S C 1.677 176.185 174.600 -0.154 0.000 1.014 39 S CA 0.258 58.295 58.200 -0.271 0.000 0.957 39 S CB -0.287 62.870 63.200 -0.072 0.000 0.784 39 S HN 0.754 nan 8.310 nan 0.000 0.499 40 R N 1.454 121.757 120.500 -0.329 0.000 2.073 40 R HA -0.059 4.281 4.340 0.000 0.000 0.234 40 R C 1.861 178.049 176.300 -0.186 0.000 1.134 40 R CA 1.650 57.517 56.100 -0.388 0.000 0.952 40 R CB -0.563 29.497 30.300 -0.399 0.000 0.850 40 R HN 0.415 nan 8.270 nan 0.000 0.433 41 D N 0.603 120.911 120.400 -0.153 0.000 2.116 41 D HA -0.187 4.453 4.640 0.000 0.000 0.193 41 D C 1.734 178.003 176.300 -0.050 0.000 0.998 41 D CA 1.510 55.455 54.000 -0.092 0.000 0.836 41 D CB -0.136 40.612 40.800 -0.086 0.000 0.951 41 D HN 0.416 nan 8.370 nan 0.000 0.449 42 R N 0.490 120.969 120.500 -0.036 0.000 2.317 42 R HA 0.132 4.472 4.340 0.000 0.000 0.208 42 R C 0.508 176.831 176.300 0.039 0.000 0.914 42 R CA 0.023 56.126 56.100 0.006 0.000 1.060 42 R CB -0.601 29.711 30.300 0.020 0.000 1.015 42 R HN -0.000 nan 8.270 nan 0.000 0.498 43 N N 1.417 120.142 118.700 0.041 0.000 2.716 43 N HA -0.141 4.599 4.740 0.000 0.000 0.250 43 N C -1.102 174.513 175.510 0.174 0.000 1.033 43 N CA 0.594 53.714 53.050 0.117 0.000 0.727 43 N CB -0.087 38.446 38.487 0.077 0.000 0.950 43 N HN 0.247 nan 8.380 nan 0.000 0.541 44 K N 0.985 121.506 120.400 0.203 0.000 2.507 44 K HA 0.395 4.715 4.320 0.000 0.000 0.253 44 K C -2.587 174.155 176.600 0.237 0.000 0.969 44 K CA -1.497 54.896 56.287 0.177 0.000 0.908 44 K CB 1.865 34.450 32.500 0.142 0.000 1.127 44 K HN 0.079 nan 8.250 nan 0.000 0.437 45 P HA 0.044 nan 4.420 nan 0.000 0.267 45 P C -0.493 176.956 177.300 0.249 0.000 1.205 45 P CA -0.154 62.986 63.100 0.066 0.000 0.765 45 P CB 0.236 31.863 31.700 -0.121 0.000 0.828 46 F N 4.356 124.452 119.950 0.244 0.000 2.375 46 F HA 0.414 4.941 4.527 0.000 0.000 0.333 46 F C 0.182 176.136 175.800 0.256 0.000 1.104 46 F CA -0.116 58.056 58.000 0.286 0.000 1.149 46 F CB 0.899 40.165 39.000 0.442 0.000 1.190 46 F HN 0.137 nan 8.300 nan 0.000 0.533 47 K N 6.395 126.408 120.400 -0.645 0.000 2.468 47 K HA 0.515 4.835 4.320 0.000 0.000 0.252 47 K C -1.720 174.497 176.600 -0.638 0.000 0.932 47 K CA -0.668 55.346 56.287 -0.455 0.000 0.794 47 K CB 2.377 34.732 32.500 -0.241 0.000 1.241 47 K HN 0.549 nan 8.250 nan 0.000 0.428 48 F N -0.695 118.977 119.950 -0.463 0.000 2.631 48 F HA 0.533 5.060 4.527 0.000 0.000 0.308 48 F C -1.129 174.608 175.800 -0.104 0.000 1.097 48 F CA -1.310 56.520 58.000 -0.283 0.000 0.952 48 F CB 1.372 40.283 39.000 -0.148 0.000 1.307 48 F HN 0.354 nan 8.300 nan 0.000 0.450 49 M N 4.225 123.788 119.600 -0.063 0.000 2.084 49 M HA 0.416 4.896 4.480 0.000 0.000 0.351 49 M C -1.178 175.116 176.300 -0.010 0.000 1.240 49 M CA -1.137 54.090 55.300 -0.122 0.000 1.083 49 M CB 0.990 33.562 32.600 -0.046 0.000 1.593 49 M HN 0.813 nan 8.290 nan 0.000 0.463 50 L N 6.169 127.320 121.223 -0.120 0.000 2.462 50 L HA 0.348 4.688 4.340 0.000 0.000 0.272 50 L C 0.755 177.663 176.870 0.063 0.000 1.166 50 L CA 1.799 56.670 54.840 0.052 0.000 0.880 50 L CB 0.418 42.473 42.059 -0.006 0.000 1.142 50 L HN 0.974 nan 8.230 nan 0.000 0.473 51 G N 3.360 112.223 108.800 0.105 0.000 2.905 51 G HA2 -0.234 3.727 3.960 0.000 0.000 0.199 51 G HA3 -0.234 3.727 3.960 0.000 0.000 0.199 51 G C 0.103 175.039 174.900 0.059 0.000 1.370 51 G CA -0.094 45.044 45.100 0.063 0.000 0.966 51 G HN 0.645 nan 8.290 nan 0.000 0.522 52 K N 2.318 122.755 120.400 0.061 0.000 2.416 52 K HA 0.416 4.736 4.320 0.000 0.000 0.283 52 K C 0.606 177.242 176.600 0.061 0.000 1.037 52 K CA 0.052 56.368 56.287 0.049 0.000 0.995 52 K CB 0.545 33.072 32.500 0.044 0.000 0.938 52 K HN 0.234 nan 8.250 nan 0.000 0.475 53 Q N 3.598 123.417 119.800 0.031 0.000 3.107 53 Q HA -0.049 4.291 4.340 0.000 0.000 0.268 53 Q C -0.174 175.828 176.000 0.004 0.000 1.382 53 Q CA 0.482 56.293 55.803 0.013 0.000 0.927 53 Q CB -0.014 28.718 28.738 -0.010 0.000 1.755 53 Q HN 0.677 nan 8.270 nan 0.000 0.545 54 E N -0.209 120.007 120.200 0.027 0.000 2.057 54 E HA -0.039 4.311 4.350 0.000 0.000 0.190 54 E C 1.063 177.634 176.600 -0.050 0.000 0.969 54 E CA 0.563 56.972 56.400 0.016 0.000 0.812 54 E CB 0.347 30.089 29.700 0.071 0.000 0.777 54 E HN 0.374 nan 8.360 nan 0.000 0.455 55 V N 0.423 120.277 119.914 -0.100 0.000 3.262 55 V HA 0.272 4.392 4.120 0.000 0.000 0.313 55 V C 0.643 176.589 176.094 -0.247 0.000 1.070 55 V CA -1.218 60.915 62.300 -0.278 0.000 1.049 55 V CB 0.603 32.106 31.823 -0.535 0.000 1.157 55 V HN 0.179 nan 8.190 nan 0.000 0.454 56 I N -1.235 119.123 120.570 -0.353 0.000 2.754 56 I HA 0.300 4.470 4.170 0.000 0.000 0.285 56 I C 1.723 177.772 176.117 -0.113 0.000 1.166 56 I CA -0.251 60.883 61.300 -0.277 0.000 1.417 56 I CB 0.175 37.950 38.000 -0.374 0.000 1.382 56 I HN 0.822 nan 8.210 nan 0.000 0.588 57 R N 3.742 124.178 120.500 -0.106 0.000 2.119 57 R HA -0.163 4.177 4.340 0.000 0.000 0.246 57 R C 2.081 178.455 176.300 0.123 0.000 1.146 57 R CA 2.155 58.210 56.100 -0.075 0.000 0.962 57 R CB -0.748 29.357 30.300 -0.326 0.000 0.863 57 R HN 1.040 nan 8.270 nan 0.000 0.442 58 G N -0.333 108.616 108.800 0.249 0.000 2.442 58 G HA2 -0.273 3.687 3.960 0.000 0.000 0.219 58 G HA3 -0.273 3.687 3.960 0.000 0.000 0.219 58 G C 0.812 175.835 174.900 0.206 0.000 1.141 58 G CA 0.807 46.104 45.100 0.329 0.000 0.763 58 G HN 0.423 nan 8.290 nan 0.000 0.554 59 W N 1.058 122.291 121.300 -0.113 0.000 2.409 59 W HA 0.129 4.789 4.660 0.000 0.000 0.299 59 W C 2.675 179.161 176.519 -0.054 0.000 1.203 59 W CA 0.927 58.158 57.345 -0.190 0.000 1.298 59 W CB -0.027 29.158 29.460 -0.458 0.000 1.127 59 W HN 0.157 nan 8.180 nan 0.000 0.528 60 E N 0.321 120.639 120.200 0.197 0.000 2.038 60 E HA -0.229 4.121 4.350 0.000 0.000 0.195 60 E C 1.766 178.468 176.600 0.169 0.000 1.000 60 E CA 1.836 58.353 56.400 0.196 0.000 0.803 60 E CB -0.551 29.222 29.700 0.121 0.000 0.750 60 E HN 0.499 nan 8.360 nan 0.000 0.448 61 E N -0.216 120.074 120.200 0.149 0.000 2.158 61 E HA -0.049 4.301 4.350 0.000 0.000 0.191 61 E C 2.125 178.782 176.600 0.095 0.000 0.982 61 E CA 0.684 57.164 56.400 0.133 0.000 0.823 61 E CB -0.111 29.701 29.700 0.187 0.000 0.766 61 E HN 0.263 nan 8.360 nan 0.000 0.468 62 G N 1.083 109.921 108.800 0.063 0.000 2.404 62 G HA2 -0.202 3.758 3.960 0.000 0.000 0.214 62 G HA3 -0.202 3.758 3.960 0.000 0.000 0.214 62 G C 1.733 176.623 174.900 -0.015 0.000 1.189 62 G CA 0.510 45.603 45.100 -0.012 0.000 0.789 62 G HN 0.102 nan 8.290 nan 0.000 0.533 63 V N 1.757 121.663 119.914 -0.013 0.000 2.515 63 V HA -0.080 4.040 4.120 0.000 0.000 0.250 63 V C 3.296 179.462 176.094 0.121 0.000 1.058 63 V CA 1.671 63.999 62.300 0.048 0.000 1.064 63 V CB -0.717 31.225 31.823 0.198 0.000 0.675 63 V HN 0.463 nan 8.190 nan 0.000 0.461 64 A N 0.779 123.684 122.820 0.141 0.000 2.032 64 A HA -0.258 4.062 4.320 0.000 0.000 0.221 64 A C 1.992 179.683 177.584 0.178 0.000 1.165 64 A CA 1.850 53.975 52.037 0.145 0.000 0.645 64 A CB -0.407 18.662 19.000 0.116 0.000 0.807 64 A HN 0.794 nan 8.150 nan 0.000 0.453 65 Q N -1.447 118.447 119.800 0.157 0.000 2.211 65 Q HA 0.544 4.884 4.340 0.000 0.000 0.231 65 Q C -0.232 175.949 176.000 0.301 0.000 0.865 65 Q CA -0.227 55.696 55.803 0.200 0.000 0.997 65 Q CB -0.055 28.738 28.738 0.091 0.000 1.101 65 Q HN 0.580 nan 8.270 nan 0.000 0.468 66 M N 1.389 121.143 119.600 0.258 0.000 2.602 66 M HA 0.422 4.902 4.480 0.000 0.000 0.312 66 M C -0.645 175.552 176.300 -0.172 0.000 1.181 66 M CA -0.793 54.556 55.300 0.082 0.000 0.910 66 M CB 2.591 35.196 32.600 0.009 0.000 1.723 66 M HN 0.232 nan 8.290 nan 0.000 0.459 67 S N 0.620 116.071 115.700 -0.414 0.000 2.578 67 S HA 0.636 5.106 4.470 0.000 0.000 0.301 67 S C -0.359 174.049 174.600 -0.321 0.000 1.091 67 S CA -1.020 56.759 58.200 -0.703 0.000 1.032 67 S CB 1.407 64.031 63.200 -0.960 0.000 1.064 67 S HN 0.464 nan 8.310 nan 0.000 0.508 68 V N 2.508 122.262 119.914 -0.267 0.000 2.539 68 V HA 0.380 4.500 4.120 0.000 0.000 0.300 68 V C 1.658 177.685 176.094 -0.111 0.000 1.019 68 V CA 1.751 63.964 62.300 -0.146 0.000 1.160 68 V CB -0.454 31.299 31.823 -0.116 0.000 0.901 68 V HN 1.537 nan 8.190 nan 0.000 0.481 69 G N 3.293 112.052 108.800 -0.069 0.000 2.232 69 G HA2 -0.231 3.729 3.960 0.000 0.000 0.226 69 G HA3 -0.231 3.729 3.960 0.000 0.000 0.226 69 G C 0.297 175.176 174.900 -0.035 0.000 0.996 69 G CA 0.256 45.330 45.100 -0.044 0.000 0.626 69 G HN 0.751 nan 8.290 nan 0.000 0.509 70 Q N 0.607 120.375 119.800 -0.054 0.000 2.332 70 Q HA 0.521 4.861 4.340 0.000 0.000 0.263 70 Q C 0.227 176.219 176.000 -0.013 0.000 0.979 70 Q CA -0.385 55.395 55.803 -0.038 0.000 0.885 70 Q CB 0.397 29.101 28.738 -0.057 0.000 1.218 70 Q HN 0.428 nan 8.270 nan 0.000 0.405 71 R N 2.364 122.864 120.500 -0.001 0.000 2.388 71 R HA 0.648 4.988 4.340 0.000 0.000 0.314 71 R C -1.777 174.527 176.300 0.007 0.000 0.959 71 R CA -0.145 55.963 56.100 0.013 0.000 0.851 71 R CB 1.151 31.464 30.300 0.021 0.000 1.168 71 R HN 0.663 nan 8.270 nan 0.000 0.472 72 A N 3.728 126.548 122.820 0.001 0.000 2.435 72 A HA 0.589 4.909 4.320 0.000 0.000 0.296 72 A C -1.205 176.381 177.584 0.004 0.000 1.147 72 A CA -0.883 51.153 52.037 -0.002 0.000 0.775 72 A CB 1.674 20.666 19.000 -0.013 0.000 1.340 72 A HN 0.631 nan 8.150 nan 0.000 0.427 73 K N 0.882 121.288 120.400 0.009 0.000 2.339 73 K HA 0.468 4.788 4.320 0.000 0.000 0.264 73 K C -1.670 174.945 176.600 0.026 0.000 0.986 73 K CA -0.579 55.725 56.287 0.028 0.000 0.866 73 K CB 1.336 33.852 32.500 0.027 0.000 1.103 73 K HN 0.394 nan 8.250 nan 0.000 0.441 74 L N 2.737 123.988 121.223 0.046 0.000 2.257 74 L HA 0.225 4.565 4.340 0.000 0.000 0.290 74 L C 0.209 177.152 176.870 0.122 0.000 1.044 74 L CA 0.136 55.003 54.840 0.045 0.000 0.810 74 L CB 1.281 43.318 42.059 -0.035 0.000 1.193 74 L HN 0.466 nan 8.230 nan 0.000 0.425 75 T N 4.981 119.581 114.554 0.077 0.000 2.832 75 T HA 0.509 4.859 4.350 0.000 0.000 0.313 75 T C 0.118 174.865 174.700 0.078 0.000 1.035 75 T CA -0.329 61.823 62.100 0.085 0.000 0.950 75 T CB 0.163 69.057 68.868 0.044 0.000 0.984 75 T HN 0.151 nan 8.240 nan 0.000 0.486 76 I N 3.476 124.137 120.570 0.151 0.000 2.353 76 I HA 0.327 4.497 4.170 0.000 0.000 0.293 76 I C 1.084 177.274 176.117 0.122 0.000 0.992 76 I CA -0.853 60.532 61.300 0.142 0.000 1.268 76 I CB 0.938 39.099 38.000 0.268 0.000 1.387 76 I HN 0.562 nan 8.210 nan 0.000 0.478 77 S N 6.011 121.745 115.700 0.058 0.000 2.617 77 S HA 0.350 4.820 4.470 0.000 0.000 0.269 77 S C -1.847 172.850 174.600 0.162 0.000 1.292 77 S CA -0.993 57.255 58.200 0.080 0.000 1.010 77 S CB 1.120 64.331 63.200 0.018 0.000 0.944 77 S HN 0.403 nan 8.310 nan 0.000 0.536 78 P HA -0.225 nan 4.420 nan 0.000 0.217 78 P C 1.059 178.480 177.300 0.200 0.000 1.158 78 P CA 1.769 64.994 63.100 0.208 0.000 0.887 78 P CB -0.198 31.677 31.700 0.291 0.000 0.792 79 D N -2.556 117.981 120.400 0.229 0.000 2.351 79 D HA -0.189 4.451 4.640 0.000 0.000 0.216 79 D C 0.842 177.278 176.300 0.226 0.000 0.968 79 D CA 1.070 55.201 54.000 0.219 0.000 0.899 79 D CB -0.586 40.355 40.800 0.235 0.000 0.907 79 D HN 0.282 nan 8.370 nan 0.000 0.514 80 Y N 0.293 120.609 120.300 0.026 0.000 2.481 80 Y HA 0.458 5.008 4.550 0.000 0.000 0.247 80 Y C 1.563 177.437 175.900 -0.044 0.000 1.151 80 Y CA -0.412 57.690 58.100 0.003 0.000 1.238 80 Y CB 0.824 39.303 38.460 0.032 0.000 1.179 80 Y HN 0.122 nan 8.280 nan 0.000 0.524 81 A N -1.373 121.482 122.820 0.058 0.000 2.834 81 A HA 0.290 4.610 4.320 0.000 0.000 0.205 81 A C 0.257 177.615 177.584 -0.377 0.000 1.761 81 A CA 0.031 51.975 52.037 -0.155 0.000 1.709 81 A CB -0.380 18.660 19.000 0.067 0.000 1.488 81 A HN 0.120 nan 8.150 nan 0.000 0.457 82 Y N 0.750 121.088 120.300 0.064 0.000 2.458 82 Y HA 0.401 4.951 4.550 0.000 0.000 0.256 82 Y C 1.776 177.675 175.900 -0.003 0.000 1.159 82 Y CA 0.254 58.376 58.100 0.037 0.000 1.261 82 Y CB -0.114 38.381 38.460 0.058 0.000 1.119 82 Y HN 0.939 nan 8.280 nan 0.000 0.524 83 G N 1.189 110.042 108.800 0.088 0.000 2.566 83 G HA2 -0.370 3.590 3.960 0.000 0.000 0.280 83 G HA3 -0.370 3.590 3.960 0.000 0.000 0.280 83 G C 1.376 176.126 174.900 -0.249 0.000 1.225 83 G CA 0.534 45.629 45.100 -0.007 0.000 0.966 83 G HN 0.527 nan 8.290 nan 0.000 0.560 84 A N -1.155 121.398 122.820 -0.445 0.000 1.841 84 A HA 0.312 4.632 4.320 0.000 0.000 0.214 84 A C 1.799 179.150 177.584 -0.389 0.000 1.195 84 A CA 2.499 54.073 52.037 -0.773 0.000 0.611 84 A CB -1.064 17.663 19.000 -0.454 0.000 0.835 84 A HN 1.687 nan 8.150 nan 0.000 0.443 85 T N 1.800 116.208 114.554 -0.243 0.000 2.758 85 T HA 0.394 4.744 4.350 0.000 0.000 0.281 85 T C 0.564 175.050 174.700 -0.356 0.000 0.963 85 T CA 0.374 62.320 62.100 -0.257 0.000 1.201 85 T CB 0.274 69.007 68.868 -0.225 0.000 0.906 85 T HN 0.522 nan 8.240 nan 0.000 0.528 86 G N 1.814 110.421 108.800 -0.322 0.000 2.537 86 G HA2 0.348 4.308 3.960 0.000 0.000 0.273 86 G HA3 0.348 4.308 3.960 0.000 0.000 0.273 86 G C -0.479 174.133 174.900 -0.479 0.000 1.189 86 G CA -0.616 44.306 45.100 -0.296 0.000 0.881 86 G HN 0.784 nan 8.290 nan 0.000 0.535 87 H N 1.159 120.152 119.070 -0.130 0.000 2.541 87 H HA 0.244 4.800 4.556 0.000 0.000 0.246 87 H C -2.245 173.009 175.328 -0.124 0.000 1.341 87 H CA -1.373 54.593 56.048 -0.136 0.000 1.469 87 H CB 0.910 30.554 29.762 -0.197 0.000 1.472 87 H HN 0.258 nan 8.280 nan 0.000 0.503 88 P HA -0.141 nan 4.420 nan 0.000 0.260 88 P C 1.194 178.480 177.300 -0.023 0.000 1.147 88 P CA 1.925 65.009 63.100 -0.027 0.000 0.758 88 P CB 0.456 32.141 31.700 -0.025 0.000 0.744 89 G N 2.515 111.297 108.800 -0.031 0.000 2.308 89 G HA2 -0.242 3.718 3.960 0.000 0.000 0.221 89 G HA3 -0.242 3.718 3.960 0.000 0.000 0.221 89 G C 0.628 175.501 174.900 -0.045 0.000 1.032 89 G CA 0.200 45.282 45.100 -0.030 0.000 0.623 89 G HN 0.447 nan 8.290 nan 0.000 0.506 90 I N -0.071 120.451 120.570 -0.081 0.000 3.623 90 I HA 0.468 4.638 4.170 0.000 0.000 0.253 90 I C 0.904 176.880 176.117 -0.234 0.000 1.144 90 I CA 0.585 61.798 61.300 -0.145 0.000 1.461 90 I CB -0.194 37.688 38.000 -0.197 0.000 1.575 90 I HN 0.128 nan 8.210 nan 0.000 0.445 91 I N 3.864 124.291 120.570 -0.238 0.000 2.439 91 I HA 0.276 4.446 4.170 0.000 0.000 0.285 91 I C -2.412 173.633 176.117 -0.120 0.000 1.021 91 I CA -1.648 59.504 61.300 -0.246 0.000 1.091 91 I CB 2.562 40.327 38.000 -0.391 0.000 1.242 91 I HN -0.063 nan 8.210 nan 0.000 0.439 92 P HA 0.229 nan 4.420 nan 0.000 0.274 92 P C -2.667 174.610 177.300 -0.040 0.000 1.256 92 P CA -1.484 61.587 63.100 -0.047 0.000 0.795 92 P CB -0.240 31.449 31.700 -0.019 0.000 1.038 93 P HA -0.018 nan 4.420 nan 0.000 0.271 93 P C 0.028 177.354 177.300 0.044 0.000 1.216 93 P CA 0.536 63.599 63.100 -0.061 0.000 0.776 93 P CB -0.109 31.555 31.700 -0.061 0.000 0.881 94 H N -1.160 117.924 119.070 0.024 0.000 2.592 94 H HA -0.165 4.391 4.556 0.000 0.000 0.323 94 H C 0.118 175.475 175.328 0.048 0.000 1.117 94 H CA 0.961 57.033 56.048 0.040 0.000 1.120 94 H CB -1.553 28.225 29.762 0.027 0.000 1.561 94 H HN 0.610 nan 8.280 nan 0.000 0.409 95 A N 1.025 123.936 122.820 0.153 0.000 2.312 95 A HA 0.574 4.894 4.320 0.000 0.000 0.326 95 A C 0.560 178.231 177.584 0.144 0.000 1.172 95 A CA -0.355 51.756 52.037 0.124 0.000 0.821 95 A CB 1.005 20.054 19.000 0.080 0.000 1.166 95 A HN 0.246 nan 8.150 nan 0.000 0.493 96 T N 3.041 117.668 114.554 0.122 0.000 2.744 96 T HA 0.512 4.862 4.350 0.000 0.000 0.291 96 T C -0.131 174.654 174.700 0.141 0.000 0.957 96 T CA 0.093 62.269 62.100 0.127 0.000 1.002 96 T CB -0.009 68.913 68.868 0.089 0.000 0.919 96 T HN 0.428 nan 8.240 nan 0.000 0.468 97 L N 3.059 124.400 121.223 0.195 0.000 2.344 97 L HA 0.759 5.099 4.340 0.000 0.000 0.272 97 L C -0.509 176.465 176.870 0.174 0.000 1.035 97 L CA -1.219 53.748 54.840 0.212 0.000 0.807 97 L CB 1.620 43.898 42.059 0.365 0.000 1.237 97 L HN 0.278 nan 8.230 nan 0.000 0.442 98 V N 1.950 121.884 119.914 0.034 0.000 2.443 98 V HA 0.414 4.534 4.120 0.000 0.000 0.293 98 V C -0.871 175.160 176.094 -0.105 0.000 1.021 98 V CA -0.372 61.948 62.300 0.033 0.000 0.848 98 V CB 1.496 33.324 31.823 0.009 0.000 0.998 98 V HN 0.386 nan 8.190 nan 0.000 0.424 99 F N 2.574 122.594 119.950 0.117 0.000 2.449 99 F HA 0.431 4.958 4.527 0.000 0.000 0.342 99 F C 0.333 176.164 175.800 0.052 0.000 1.127 99 F CA -0.544 57.537 58.000 0.134 0.000 0.975 99 F CB 1.562 40.697 39.000 0.225 0.000 1.146 99 F HN 0.441 nan 8.300 nan 0.000 0.444 100 D N 4.106 124.634 120.400 0.214 0.000 2.316 100 D HA 0.357 4.997 4.640 0.000 0.000 0.245 100 D C -1.064 175.348 176.300 0.187 0.000 1.171 100 D CA 0.146 54.222 54.000 0.127 0.000 0.856 100 D CB 1.160 41.997 40.800 0.061 0.000 1.090 100 D HN 0.209 nan 8.370 nan 0.000 0.476 101 V N 4.015 123.992 119.914 0.105 0.000 2.656 101 V HA 0.370 4.490 4.120 0.000 0.000 0.307 101 V C -0.126 176.010 176.094 0.070 0.000 1.051 101 V CA -0.908 61.445 62.300 0.089 0.000 0.893 101 V CB 1.942 33.673 31.823 -0.154 0.000 0.999 101 V HN 0.526 nan 8.190 nan 0.000 0.426 102 E N 3.778 124.057 120.200 0.132 0.000 2.191 102 E HA 0.467 4.817 4.350 0.000 0.000 0.263 102 E C -1.354 175.309 176.600 0.105 0.000 0.881 102 E CA -0.651 55.811 56.400 0.104 0.000 0.757 102 E CB 1.809 31.586 29.700 0.130 0.000 1.147 102 E HN 0.689 nan 8.360 nan 0.000 0.414 103 L N 7.191 128.442 121.223 0.048 0.000 2.342 103 L HA 0.185 4.525 4.340 0.000 0.000 0.285 103 L C 0.711 177.587 176.870 0.011 0.000 1.095 103 L CA -0.139 54.720 54.840 0.032 0.000 0.843 103 L CB 0.441 42.492 42.059 -0.013 0.000 1.201 103 L HN 0.848 nan 8.230 nan 0.000 0.445 104 L N 4.753 125.985 121.223 0.016 0.000 2.049 104 L HA 0.031 4.371 4.340 0.000 0.000 0.203 104 L C 0.770 177.623 176.870 -0.029 0.000 1.074 104 L CA 1.018 55.852 54.840 -0.011 0.000 0.749 104 L CB -0.313 41.725 42.059 -0.035 0.000 0.907 104 L HN 0.620 nan 8.230 nan 0.000 0.439 105 K N -0.931 119.447 120.400 -0.036 0.000 2.680 105 K HA 0.534 4.854 4.320 0.000 0.000 0.295 105 K C -1.554 175.010 176.600 -0.060 0.000 1.052 105 K CA -0.861 55.397 56.287 -0.048 0.000 0.863 105 K CB 1.510 33.983 32.500 -0.044 0.000 1.549 105 K HN -0.141 nan 8.250 nan 0.000 0.391 106 L N 0.733 121.918 121.223 -0.063 0.000 2.362 106 L HA 0.556 4.896 4.340 0.000 0.000 0.271 106 L C -0.605 176.225 176.870 -0.067 0.000 1.002 106 L CA -0.675 54.120 54.840 -0.075 0.000 0.818 106 L CB 2.161 44.180 42.059 -0.066 0.000 1.298 106 L HN 0.729 nan 8.230 nan 0.000 0.420 107 E N 0.000 120.153 120.200 -0.079 0.000 2.725 107 E HA 0.000 4.350 4.350 0.000 0.000 0.291 107 E CA 0.000 56.360 56.400 -0.067 0.000 0.976 107 E CB 0.000 29.659 29.700 -0.068 0.000 0.812 107 E HN 0.000 nan 8.360 nan 0.000 0.440