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 1fki_1_B 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 0.000 174.511 174.900 -0.648 0.000 0.946 1 G CA 0.000 44.494 45.100 -1.010 0.000 0.502 2 V N 1.242 120.940 119.914 -0.360 0.000 2.588 2 V HA 0.645 nan 4.120 nan 0.000 0.304 2 V C -1.858 174.196 176.094 -0.067 0.000 1.042 2 V CA -2.594 59.645 62.300 -0.102 0.000 0.877 2 V CB 2.613 34.456 31.823 0.033 0.000 0.996 2 V HN -0.003 8.003 8.190 -0.305 0.000 0.425 3 Q N 8.741 128.522 119.800 -0.031 0.000 2.293 3 Q HA 0.404 nan 4.340 nan 0.000 0.261 3 Q C -1.780 174.220 176.000 -0.001 0.000 0.960 3 Q CA -1.331 54.461 55.803 -0.019 0.000 0.882 3 Q CB 3.491 32.220 28.738 -0.015 0.000 1.275 3 Q HN 0.460 8.724 8.270 -0.010 0.000 0.445 4 V N 5.577 125.490 119.914 -0.001 0.000 2.435 4 V HA 0.449 nan 4.120 nan 0.000 0.290 4 V C -1.286 174.814 176.094 0.009 0.000 1.030 4 V CA -1.244 61.057 62.300 0.003 0.000 0.881 4 V CB 0.848 32.673 31.823 0.004 0.000 0.983 4 V HN 0.370 8.558 8.190 -0.004 0.000 0.445 5 E N 7.185 127.392 120.200 0.013 0.000 2.283 5 E HA 0.340 nan 4.350 nan 0.000 0.258 5 E C -0.769 175.841 176.600 0.017 0.000 0.893 5 E CA -1.286 55.123 56.400 0.015 0.000 0.798 5 E CB 4.110 33.818 29.700 0.014 0.000 1.242 5 E HN 0.627 8.995 8.360 0.014 0.000 0.414 6 T N 7.536 122.100 114.554 0.018 0.000 2.867 6 T HA -0.056 nan 4.350 nan 0.000 0.297 6 T C -0.376 174.333 174.700 0.015 0.000 0.989 6 T CA 2.350 64.460 62.100 0.018 0.000 1.159 6 T CB -0.172 68.708 68.868 0.021 0.000 0.928 6 T HN 0.693 8.945 8.240 0.019 0.000 0.538 7 I N 7.158 127.737 120.570 0.015 0.000 2.681 7 I HA 0.007 nan 4.170 nan 0.000 0.247 7 I C 0.353 176.477 176.117 0.012 0.000 1.091 7 I CA 1.548 62.856 61.300 0.014 0.000 1.442 7 I CB 1.146 39.157 38.000 0.018 0.000 1.219 7 I HN 0.922 9.038 8.210 0.017 0.104 0.451 8 S N -0.881 114.826 115.700 0.011 0.000 2.521 8 S HA 0.495 nan 4.470 nan 0.000 0.295 8 S C -2.375 172.227 174.600 0.003 0.000 1.098 8 S CA -2.697 55.508 58.200 0.007 0.000 0.999 8 S CB 0.881 64.086 63.200 0.007 0.000 1.034 8 S HN -0.431 7.781 8.310 0.013 0.106 0.483 9 P HA 0.027 nan 4.420 nan 0.000 0.269 9 P C -1.341 175.946 177.300 -0.021 0.000 1.209 9 P CA -0.291 62.806 63.100 -0.005 0.000 0.776 9 P CB 0.592 32.290 31.700 -0.003 0.000 0.876 10 G N 1.719 110.495 108.800 -0.041 0.000 2.702 10 G HA2 0.262 nan 3.960 nan 0.000 0.254 10 G HA3 0.262 nan 3.960 nan 0.000 0.254 10 G C -0.435 174.411 174.900 -0.090 0.000 1.380 10 G CA -0.831 44.224 45.100 -0.075 0.000 1.042 10 G HN -0.126 8.142 8.290 -0.037 0.000 0.557 11 D N -0.822 119.500 120.400 -0.130 0.000 2.363 11 D HA -0.137 nan 4.640 nan 0.000 0.220 11 D C 1.572 177.798 176.300 -0.123 0.000 0.994 11 D CA -0.312 53.621 54.000 -0.113 0.000 0.890 11 D CB 0.027 40.759 40.800 -0.113 0.000 0.906 11 D HN -0.039 8.239 8.370 -0.154 0.000 0.530 12 G N -0.266 108.422 108.800 -0.187 0.000 2.175 12 G HA2 -0.424 nan 3.960 nan 0.000 0.265 12 G HA3 -0.424 nan 3.960 nan 0.000 0.265 12 G C -0.208 174.644 174.900 -0.081 0.000 0.979 12 G CA 0.870 45.912 45.100 -0.098 0.000 0.663 12 G HN -0.092 8.001 8.290 -0.247 0.049 0.533 13 R N -3.212 117.151 120.500 -0.228 0.000 2.437 13 R HA 0.143 nan 4.340 nan 0.000 0.184 13 R C -0.443 175.765 176.300 -0.153 0.000 0.850 13 R CA 0.855 56.907 56.100 -0.081 0.000 1.073 13 R CB 2.234 32.508 30.300 -0.042 0.000 1.336 13 R HN -0.355 7.935 8.270 -0.295 -0.197 0.640 14 T N 5.606 119.982 114.554 -0.297 0.000 2.875 14 T HA 0.239 nan 4.350 nan 0.000 0.307 14 T C -1.487 173.004 174.700 -0.348 0.000 1.013 14 T CA 0.400 62.375 62.100 -0.208 0.000 0.970 14 T CB -0.742 68.040 68.868 -0.145 0.000 0.986 14 T HN -0.403 8.135 8.240 -0.285 -0.470 0.536 15 F N 6.401 126.343 119.950 -0.014 0.000 2.425 15 F HA 0.433 nan 4.527 nan 0.000 0.331 15 F C -1.597 174.191 175.800 -0.019 0.000 1.085 15 F CA -3.401 54.591 58.000 -0.014 0.000 1.028 15 F CB 0.482 39.477 39.000 -0.008 0.000 1.177 15 F HN -0.432 8.008 8.300 0.233 0.000 0.487 16 P HA 0.155 nan 4.420 nan 0.000 0.271 16 P C -2.316 175.025 177.300 0.068 0.000 1.218 16 P CA -0.376 62.761 63.100 0.061 0.000 0.780 16 P CB 0.761 32.474 31.700 0.021 0.000 0.901 17 K N 1.579 121.998 120.400 0.031 0.000 2.156 17 K HA 0.330 nan 4.320 nan 0.000 0.250 17 K C -0.901 175.705 176.600 0.010 0.000 0.955 17 K CA -1.838 54.464 56.287 0.024 0.000 0.855 17 K CB 2.424 34.934 32.500 0.017 0.000 1.101 17 K HN 0.317 8.920 8.250 0.010 -0.347 0.434 18 R N 1.027 121.536 120.500 0.015 0.000 2.538 18 R HA -0.408 nan 4.340 nan 0.000 0.282 18 R C 0.703 177.003 176.300 0.001 0.000 1.009 18 R CA 2.227 58.336 56.100 0.014 0.000 1.063 18 R CB -0.315 29.996 30.300 0.018 0.000 0.945 18 R HN 0.255 8.535 8.270 0.016 0.000 0.414 19 G N 5.944 114.740 108.800 -0.006 0.000 2.232 19 G HA2 -0.439 nan 3.960 nan 0.000 0.226 19 G HA3 -0.439 nan 3.960 nan 0.000 0.226 19 G C -0.808 174.068 174.900 -0.041 0.000 0.996 19 G CA -0.487 44.602 45.100 -0.017 0.000 0.626 19 G HN 0.800 8.979 8.290 -0.001 0.111 0.509 20 Q N 1.420 121.186 119.800 -0.056 0.000 2.259 20 Q HA 0.119 nan 4.340 nan 0.000 0.246 20 Q C -0.530 175.377 176.000 -0.156 0.000 0.920 20 Q CA -0.595 55.156 55.803 -0.087 0.000 0.895 20 Q CB 1.630 30.321 28.738 -0.078 0.000 1.220 20 Q HN -0.184 7.989 8.270 -0.043 0.070 0.439 21 T N 3.710 118.162 114.554 -0.171 0.000 2.729 21 T HA 0.335 nan 4.350 nan 0.000 0.296 21 T C -0.394 174.114 174.700 -0.320 0.000 0.928 21 T CA 0.429 62.377 62.100 -0.254 0.000 1.045 21 T CB -0.012 68.749 68.868 -0.178 0.000 0.902 21 T HN 0.227 8.261 8.240 -0.129 0.129 0.500 22 C N 8.677 127.641 119.300 -0.560 0.000 2.452 22 C HA 0.626 nan 4.460 nan 0.000 0.379 22 C C -0.615 174.190 174.990 -0.308 0.000 1.275 22 C CA -0.350 58.397 59.018 -0.451 0.000 2.056 22 C CB -0.108 27.262 27.740 -0.617 0.000 2.506 22 C HN 0.749 8.459 8.230 -0.866 0.000 0.560 23 V N 5.667 125.501 119.914 -0.134 0.000 2.347 23 V HA 0.680 nan 4.120 nan 0.000 0.280 23 V C -1.387 174.729 176.094 0.036 0.000 1.021 23 V CA -0.481 61.785 62.300 -0.057 0.000 0.847 23 V CB 0.339 32.118 31.823 -0.073 0.000 0.990 23 V HN 0.759 8.877 8.190 -0.119 0.000 0.444 24 V N 1.792 121.804 119.914 0.164 0.000 3.102 24 V HA 0.880 nan 4.120 nan 0.000 0.312 24 V C -1.964 174.271 176.094 0.234 0.000 1.135 24 V CA -2.870 59.577 62.300 0.245 0.000 1.022 24 V CB 3.666 35.755 31.823 0.443 0.000 1.056 24 V HN 0.904 9.220 8.190 0.210 0.000 0.436 25 H N 1.467 120.698 119.070 0.269 0.000 2.569 25 H HA 1.027 nan 4.556 nan 0.000 0.357 25 H C -1.851 173.656 175.328 0.298 0.000 1.153 25 H CA -2.121 54.060 56.048 0.221 0.000 1.193 25 H CB 3.916 33.740 29.762 0.103 0.000 1.602 25 H HN -0.034 8.418 8.280 0.287 0.000 0.523 26 Y N -1.179 119.360 120.300 0.399 0.000 2.597 26 Y HA 0.634 nan 4.550 nan 0.000 0.340 26 Y C -2.593 173.437 175.900 0.216 0.000 1.097 26 Y CA -2.046 56.256 58.100 0.336 0.000 1.037 26 Y CB 2.458 41.246 38.460 0.547 0.000 1.305 26 Y HN 0.654 8.985 8.280 0.085 0.000 0.463 27 T N 2.637 117.361 114.554 0.283 0.000 2.848 27 T HA 0.578 nan 4.350 nan 0.000 0.285 27 T C -1.576 173.180 174.700 0.093 0.000 0.995 27 T CA -0.630 61.521 62.100 0.085 0.000 0.970 27 T CB 2.420 71.264 68.868 -0.040 0.000 0.976 27 T HN 0.436 8.892 8.240 0.361 0.000 0.441 28 G N 3.474 112.115 108.800 -0.266 0.000 2.452 28 G HA2 1.074 nan 3.960 nan 0.000 0.324 28 G HA3 1.074 nan 3.960 nan 0.000 0.324 28 G C -2.924 171.092 174.900 -1.472 0.000 1.214 28 G CA -1.443 43.016 45.100 -1.068 0.000 0.947 28 G HN 0.696 8.823 8.290 -0.272 0.000 0.478 29 M N 0.333 119.341 119.600 -0.986 0.000 2.575 29 M HA 0.938 nan 4.480 nan 0.000 0.284 29 M C -1.717 174.547 176.300 -0.060 0.000 1.253 29 M CA -0.985 54.024 55.300 -0.484 0.000 0.861 29 M CB 4.352 36.800 32.600 -0.254 0.000 1.733 29 M HN 0.911 8.717 8.290 -0.807 0.000 0.462 30 L N -0.414 120.889 121.223 0.134 0.000 2.464 30 L HA -0.007 nan 4.340 nan 0.000 0.264 30 L C 1.167 178.073 176.870 0.060 0.000 1.199 30 L CA 0.093 55.021 54.840 0.147 0.000 0.818 30 L CB 0.014 42.151 42.059 0.131 0.000 1.102 30 L HN 0.635 8.944 8.230 0.132 0.000 0.473 31 E N 3.365 123.602 120.200 0.062 0.000 2.233 31 E HA -0.468 nan 4.350 nan 0.000 0.199 31 E C 0.551 177.167 176.600 0.027 0.000 1.004 31 E CA 2.942 59.367 56.400 0.042 0.000 0.819 31 E CB 0.052 29.781 29.700 0.048 0.000 0.738 31 E HN 0.021 8.430 8.360 0.082 0.000 0.478 32 D N -5.868 114.549 120.400 0.029 0.000 2.340 32 D HA -0.065 nan 4.640 nan 0.000 0.220 32 D C 0.657 176.962 176.300 0.010 0.000 1.039 32 D CA -0.298 53.713 54.000 0.019 0.000 0.866 32 D CB -0.948 39.866 40.800 0.023 0.000 0.913 32 D HN -0.465 7.893 8.370 0.040 0.036 0.523 33 G N -0.876 107.926 108.800 0.002 0.000 2.213 33 G HA2 -0.464 nan 3.960 nan 0.000 0.236 33 G HA3 -0.464 nan 3.960 nan 0.000 0.236 33 G C -0.296 174.592 174.900 -0.021 0.000 0.991 33 G CA -0.401 44.690 45.100 -0.016 0.000 0.629 33 G HN -0.013 8.095 8.290 0.006 0.186 0.517 34 K N 2.140 122.542 120.400 0.003 0.000 2.402 34 K HA -0.073 nan 4.320 nan 0.000 0.285 34 K C -0.769 175.830 176.600 -0.001 0.000 1.054 34 K CA 0.348 56.643 56.287 0.013 0.000 1.001 34 K CB 0.484 33.008 32.500 0.041 0.000 0.946 34 K HN -0.384 8.092 8.250 0.017 -0.215 0.473 35 K N 4.487 124.859 120.400 -0.048 0.000 2.174 35 K HA 0.366 nan 4.320 nan 0.000 0.275 35 K C -0.636 175.930 176.600 -0.056 0.000 1.015 35 K CA 0.396 56.594 56.287 -0.148 0.000 0.933 35 K CB 0.638 33.039 32.500 -0.165 0.000 1.025 35 K HN -0.030 8.201 8.250 -0.032 0.000 0.463 36 F N -1.433 118.485 119.950 -0.053 0.000 2.727 36 F HA 0.391 nan 4.527 nan 0.000 0.302 36 F C -0.204 175.582 175.800 -0.024 0.000 1.107 36 F CA -1.007 56.966 58.000 -0.045 0.000 1.277 36 F CB 1.230 40.192 39.000 -0.063 0.000 1.079 36 F HN 0.637 8.445 8.300 -0.820 0.000 0.594 37 D N -1.369 118.979 120.400 -0.087 0.000 2.683 37 D HA 0.118 nan 4.640 nan 0.000 0.246 37 D C -2.569 173.682 176.300 -0.081 0.000 1.238 37 D CA 0.303 54.331 54.000 0.047 0.000 0.759 37 D CB 2.669 43.642 40.800 0.288 0.000 1.349 37 D HN -0.736 7.338 8.370 -0.494 0.000 0.426 38 S N -0.367 115.246 115.700 -0.145 0.000 2.562 38 S HA 0.435 nan 4.470 nan 0.000 0.274 38 S C -0.155 174.226 174.600 -0.365 0.000 1.160 38 S CA -0.981 57.031 58.200 -0.314 0.000 0.933 38 S CB 1.690 64.770 63.200 -0.200 0.000 1.100 38 S HN -0.120 8.135 8.310 -0.092 0.000 0.468 39 S N 6.784 122.133 115.700 -0.585 0.000 2.461 39 S HA -0.056 nan 4.470 nan 0.000 0.228 39 S C 1.846 176.384 174.600 -0.103 0.000 1.005 39 S CA 2.417 60.487 58.200 -0.216 0.000 0.942 39 S CB 0.414 63.592 63.200 -0.037 0.000 0.776 39 S HN 0.721 8.462 8.310 -0.949 0.000 0.514 40 R N 0.882 121.202 120.500 -0.300 0.000 2.096 40 R HA -0.262 nan 4.340 nan 0.000 0.235 40 R C 2.506 178.692 176.300 -0.191 0.000 1.127 40 R CA 3.050 58.899 56.100 -0.419 0.000 0.968 40 R CB -0.167 29.892 30.300 -0.402 0.000 0.861 40 R HN -0.657 7.390 8.270 -0.323 0.029 0.440 41 D N -0.544 119.772 120.400 -0.139 0.000 2.218 41 D HA -0.142 nan 4.640 nan 0.000 0.204 41 D C 0.943 177.218 176.300 -0.042 0.000 0.976 41 D CA 2.532 56.484 54.000 -0.081 0.000 0.853 41 D CB -0.709 40.049 40.800 -0.070 0.000 0.939 41 D HN -0.385 7.886 8.370 -0.164 0.000 0.481 42 R N -3.908 116.578 120.500 -0.024 0.000 2.254 42 R HA 0.056 nan 4.340 nan 0.000 0.195 42 R C -0.203 176.122 176.300 0.041 0.000 0.957 42 R CA -0.407 55.703 56.100 0.017 0.000 1.024 42 R CB 0.576 30.901 30.300 0.041 0.000 0.952 42 R HN -0.754 7.363 8.270 -0.043 0.128 0.484 43 N N -1.121 117.604 118.700 0.042 0.000 2.699 43 N HA -0.368 nan 4.740 nan 0.000 0.256 43 N C -1.411 174.197 175.510 0.163 0.000 0.993 43 N CA 1.531 54.641 53.050 0.101 0.000 0.759 43 N CB -0.793 37.724 38.487 0.050 0.000 0.906 43 N HN -0.266 7.896 8.380 -0.011 0.212 0.541 44 K N -0.963 119.571 120.400 0.222 0.000 2.640 44 K HA 0.419 nan 4.320 nan 0.000 0.245 44 K C -2.759 173.964 176.600 0.204 0.000 0.962 44 K CA -3.009 53.378 56.287 0.166 0.000 0.896 44 K CB 2.245 34.822 32.500 0.129 0.000 1.147 44 K HN -0.690 7.711 8.250 0.258 0.005 0.445 45 P HA 0.010 nan 4.420 nan 0.000 0.268 45 P C -1.494 175.895 177.300 0.149 0.000 1.208 45 P CA -0.038 62.965 63.100 -0.162 0.000 0.777 45 P CB 0.492 32.004 31.700 -0.313 0.000 0.875 46 F N 3.761 123.799 119.950 0.146 0.000 2.422 46 F HA 0.273 nan 4.527 nan 0.000 0.333 46 F C -1.889 174.060 175.800 0.248 0.000 1.095 46 F CA -1.538 56.615 58.000 0.256 0.000 1.038 46 F CB 3.394 42.675 39.000 0.468 0.000 1.156 46 F HN 0.583 9.113 8.300 0.383 0.000 0.483 47 K N 5.373 125.398 120.400 -0.625 0.000 2.324 47 K HA 0.703 nan 4.320 nan 0.000 0.253 47 K C -1.439 174.791 176.600 -0.617 0.000 0.932 47 K CA -1.133 54.873 56.287 -0.468 0.000 0.799 47 K CB 2.771 35.119 32.500 -0.254 0.000 1.154 47 K HN 0.067 7.874 8.250 -0.738 0.000 0.425 48 F N -1.119 118.572 119.950 -0.431 0.000 2.645 48 F HA 0.595 nan 4.527 nan 0.000 0.310 48 F C -2.491 173.255 175.800 -0.089 0.000 1.102 48 F CA -2.278 55.569 58.000 -0.254 0.000 0.952 48 F CB 3.050 41.982 39.000 -0.113 0.000 1.326 48 F HN 0.561 8.509 8.300 -0.587 0.000 0.456 49 M N 0.813 120.390 119.600 -0.038 0.000 2.108 49 M HA 0.443 nan 4.480 nan 0.000 0.354 49 M C -1.310 175.017 176.300 0.045 0.000 1.229 49 M CA -1.113 54.131 55.300 -0.092 0.000 1.081 49 M CB 1.742 34.327 32.600 -0.025 0.000 1.606 49 M HN 0.188 8.846 8.290 0.096 -0.310 0.467 50 L N 7.877 129.063 121.223 -0.062 0.000 2.455 50 L HA -0.232 nan 4.340 nan 0.000 0.272 50 L C -0.265 176.660 176.870 0.092 0.000 1.174 50 L CA 0.808 55.713 54.840 0.108 0.000 0.869 50 L CB 0.425 42.505 42.059 0.035 0.000 1.130 50 L HN 0.471 8.579 8.230 -0.204 0.000 0.474 51 G N 5.675 114.548 108.800 0.121 0.000 2.284 51 G HA2 -0.476 nan 3.960 nan 0.000 0.230 51 G HA3 -0.476 nan 3.960 nan 0.000 0.230 51 G C 0.171 175.110 174.900 0.066 0.000 1.021 51 G CA 1.013 46.156 45.100 0.072 0.000 0.619 51 G HN 0.118 8.689 8.290 0.174 -0.177 0.510 52 K N 1.929 122.379 120.400 0.083 0.000 2.362 52 K HA -0.139 nan 4.320 nan 0.000 0.200 52 K C 0.392 177.029 176.600 0.062 0.000 1.046 52 K CA 0.334 56.662 56.287 0.067 0.000 0.952 52 K CB 0.252 32.798 32.500 0.077 0.000 0.753 52 K HN -0.502 7.721 8.250 0.105 0.090 0.466 53 Q N -4.507 115.337 119.800 0.074 0.000 2.494 53 Q HA -0.341 nan 4.340 nan 0.000 0.266 53 Q C -0.663 175.353 176.000 0.027 0.000 1.053 53 Q CA 1.346 57.172 55.803 0.038 0.000 1.029 53 Q CB -1.363 27.382 28.738 0.011 0.000 1.423 53 Q HN -0.326 8.129 8.270 0.107 -0.121 0.516 54 E N -5.641 114.595 120.200 0.059 0.000 2.489 54 E HA -0.005 nan 4.350 nan 0.000 0.193 54 E C -0.638 175.959 176.600 -0.004 0.000 1.057 54 E CA 0.311 56.739 56.400 0.047 0.000 0.866 54 E CB 0.581 30.335 29.700 0.091 0.000 0.916 54 E HN 0.371 8.764 8.360 0.105 0.030 0.500 55 V N -5.875 113.994 119.914 -0.074 0.000 3.113 55 V HA 0.259 nan 4.120 nan 0.000 0.316 55 V C -0.435 175.525 176.094 -0.222 0.000 1.125 55 V CA -3.005 59.147 62.300 -0.246 0.000 1.026 55 V CB 2.894 34.415 31.823 -0.504 0.000 1.080 55 V HN -0.815 7.285 8.190 -0.038 0.068 0.444 56 I N -5.238 115.138 120.570 -0.324 0.000 2.872 56 I HA 0.095 nan 4.170 nan 0.000 0.291 56 I C 0.976 177.009 176.117 -0.139 0.000 1.216 56 I CA 0.109 61.242 61.300 -0.278 0.000 1.424 56 I CB 0.715 38.461 38.000 -0.424 0.000 1.351 56 I HN -0.077 7.851 8.210 -0.470 0.000 0.592 57 R N 5.292 125.706 120.500 -0.144 0.000 2.117 57 R HA -0.440 nan 4.340 nan 0.000 0.243 57 R C 1.852 178.161 176.300 0.015 0.000 1.143 57 R CA 3.286 59.304 56.100 -0.136 0.000 0.968 57 R CB -0.394 29.688 30.300 -0.363 0.000 0.863 57 R HN 0.725 8.885 8.270 -0.183 0.000 0.444 58 G N -3.130 105.751 108.800 0.134 0.000 2.432 58 G HA2 -0.252 nan 3.960 nan 0.000 0.219 58 G HA3 -0.252 nan 3.960 nan 0.000 0.219 58 G C 1.053 176.047 174.900 0.156 0.000 1.135 58 G CA 1.659 46.913 45.100 0.256 0.000 0.767 58 G HN 0.134 8.455 8.290 0.071 0.012 0.550 59 W N 1.255 122.451 121.300 -0.175 0.000 2.443 59 W HA -0.107 nan 4.660 nan 0.000 0.296 59 W C 2.039 178.487 176.519 -0.119 0.000 1.202 59 W CA 3.659 60.853 57.345 -0.251 0.000 1.312 59 W CB 0.259 29.421 29.460 -0.497 0.000 1.120 59 W HN -0.342 7.826 8.180 0.195 0.130 0.536 60 E N -1.690 118.589 120.200 0.131 0.000 2.077 60 E HA -0.404 nan 4.350 nan 0.000 0.193 60 E C 2.865 179.537 176.600 0.120 0.000 0.989 60 E CA 3.894 60.383 56.400 0.149 0.000 0.800 60 E CB -0.378 29.378 29.700 0.094 0.000 0.746 60 E HN -0.349 8.070 8.360 0.098 0.000 0.452 61 E N -2.535 117.722 120.200 0.095 0.000 2.230 61 E HA -0.112 nan 4.350 nan 0.000 0.192 61 E C 2.017 178.656 176.600 0.065 0.000 0.987 61 E CA 1.366 57.821 56.400 0.091 0.000 0.841 61 E CB 0.004 29.787 29.700 0.138 0.000 0.783 61 E HN -0.119 8.299 8.360 0.096 0.000 0.481 62 G N -1.163 107.656 108.800 0.032 0.000 2.395 62 G HA2 -0.094 nan 3.960 nan 0.000 0.214 62 G HA3 -0.094 nan 3.960 nan 0.000 0.214 62 G C 1.380 176.256 174.900 -0.041 0.000 1.177 62 G CA 1.445 46.530 45.100 -0.026 0.000 0.794 62 G HN -0.454 7.861 8.290 0.041 0.000 0.532 63 V N 2.892 122.769 119.914 -0.062 0.000 2.626 63 V HA -0.250 nan 4.120 nan 0.000 0.252 63 V C 2.060 178.205 176.094 0.085 0.000 1.067 63 V CA 2.875 65.169 62.300 -0.009 0.000 1.081 63 V CB -1.057 30.820 31.823 0.089 0.000 0.686 63 V HN 0.026 8.170 8.190 -0.078 0.000 0.468 64 A N -0.937 121.943 122.820 0.099 0.000 2.121 64 A HA -0.192 nan 4.320 nan 0.000 0.218 64 A C 0.957 178.609 177.584 0.113 0.000 1.154 64 A CA 2.555 54.656 52.037 0.107 0.000 0.679 64 A CB -0.540 18.507 19.000 0.079 0.000 0.795 64 A HN -0.373 7.817 8.150 0.093 0.016 0.458 65 Q N -3.655 116.200 119.800 0.092 0.000 2.320 65 Q HA -0.077 nan 4.340 nan 0.000 0.201 65 Q C -0.464 175.690 176.000 0.258 0.000 0.910 65 Q CA -0.112 55.745 55.803 0.089 0.000 0.946 65 Q CB 0.379 29.139 28.738 0.037 0.000 1.062 65 Q HN -0.462 7.679 8.270 0.070 0.171 0.503 66 M N -0.576 119.189 119.600 0.276 0.000 2.472 66 M HA 0.074 nan 4.480 nan 0.000 0.331 66 M C -1.066 175.283 176.300 0.083 0.000 1.170 66 M CA -0.438 54.977 55.300 0.192 0.000 1.009 66 M CB 2.819 35.453 32.600 0.057 0.000 1.672 66 M HN -0.588 7.674 8.290 0.232 0.167 0.453 67 S N 0.223 115.787 115.700 -0.227 0.000 2.690 67 S HA 0.465 nan 4.470 nan 0.000 0.291 67 S C 0.038 174.479 174.600 -0.266 0.000 1.138 67 S CA -1.910 55.942 58.200 -0.579 0.000 1.013 67 S CB 1.882 64.551 63.200 -0.886 0.000 1.053 67 S HN 0.420 8.973 8.310 -0.110 -0.309 0.539 68 V N 0.355 120.125 119.914 -0.240 0.000 2.617 68 V HA -0.291 nan 4.120 nan 0.000 0.304 68 V C 0.779 176.807 176.094 -0.110 0.000 1.040 68 V CA 2.669 64.887 62.300 -0.136 0.000 1.149 68 V CB -1.456 30.296 31.823 -0.119 0.000 0.914 68 V HN 0.081 8.090 8.190 -0.302 0.000 0.487 69 G N 5.781 114.541 108.800 -0.066 0.000 2.195 69 G HA2 -0.472 nan 3.960 nan 0.000 0.246 69 G HA3 -0.472 nan 3.960 nan 0.000 0.246 69 G C -1.222 173.660 174.900 -0.030 0.000 0.984 69 G CA -0.046 45.029 45.100 -0.041 0.000 0.633 69 G HN 0.774 9.031 8.290 -0.054 0.000 0.525 70 Q N 0.705 120.482 119.800 -0.039 0.000 2.299 70 Q HA -0.032 nan 4.340 nan 0.000 0.246 70 Q C -1.873 174.128 176.000 0.002 0.000 0.935 70 Q CA 0.035 55.826 55.803 -0.020 0.000 0.887 70 Q CB 1.645 30.368 28.738 -0.025 0.000 1.223 70 Q HN -0.421 7.763 8.270 -0.058 0.052 0.439 71 R N 3.809 124.315 120.500 0.011 0.000 2.437 71 R HA 0.786 nan 4.340 nan 0.000 0.310 71 R C -2.304 174.007 176.300 0.019 0.000 0.955 71 R CA -1.339 54.776 56.100 0.024 0.000 0.851 71 R CB 2.916 33.233 30.300 0.029 0.000 1.161 71 R HN 0.167 8.442 8.270 0.008 0.000 0.446 72 A N 5.242 128.073 122.820 0.018 0.000 2.587 72 A HA 0.731 nan 4.320 nan 0.000 0.293 72 A C -3.038 174.559 177.584 0.023 0.000 1.087 72 A CA -1.188 50.857 52.037 0.014 0.000 0.692 72 A CB 4.503 23.504 19.000 0.003 0.000 1.291 72 A HN 1.025 9.188 8.150 0.022 0.000 0.407 73 K N 0.863 121.280 120.400 0.028 0.000 2.213 73 K HA 0.820 nan 4.320 nan 0.000 0.270 73 K C -1.744 174.883 176.600 0.045 0.000 1.002 73 K CA -1.742 54.573 56.287 0.047 0.000 0.868 73 K CB 2.059 34.582 32.500 0.038 0.000 1.093 73 K HN 0.529 8.678 8.250 0.022 0.114 0.454 74 L N 6.083 127.352 121.223 0.076 0.000 2.325 74 L HA 0.626 nan 4.340 nan 0.000 0.281 74 L C -1.837 175.115 176.870 0.136 0.000 1.004 74 L CA -1.572 53.309 54.840 0.068 0.000 0.823 74 L CB 1.610 43.673 42.059 0.007 0.000 1.236 74 L HN 0.800 9.107 8.230 0.127 0.000 0.415 75 T N 4.308 118.919 114.554 0.095 0.000 2.779 75 T HA 0.718 nan 4.350 nan 0.000 0.280 75 T C -1.371 173.383 174.700 0.091 0.000 0.987 75 T CA -1.932 60.232 62.100 0.107 0.000 0.966 75 T CB 1.254 70.158 68.868 0.060 0.000 0.933 75 T HN 0.488 8.762 8.240 0.057 0.000 0.442 76 I N 9.427 130.086 120.570 0.148 0.000 2.382 76 I HA 0.596 nan 4.170 nan 0.000 0.286 76 I C -0.958 175.225 176.117 0.110 0.000 1.002 76 I CA -1.551 59.833 61.300 0.140 0.000 1.135 76 I CB 1.857 40.013 38.000 0.261 0.000 1.288 76 I HN 1.139 9.461 8.210 0.185 0.000 0.448 77 S N 8.538 124.261 115.700 0.038 0.000 2.584 77 S HA 0.220 nan 4.470 nan 0.000 0.270 77 S C -0.525 174.136 174.600 0.103 0.000 1.346 77 S CA -1.377 56.851 58.200 0.046 0.000 1.018 77 S CB -1.234 61.956 63.200 -0.018 0.000 0.899 77 S HN 0.124 8.412 8.310 -0.036 0.000 0.542 78 P HA -0.220 nan 4.420 nan 0.000 0.216 78 P C 0.637 178.012 177.300 0.125 0.000 1.153 78 P CA 3.027 66.202 63.100 0.124 0.000 0.858 78 P CB -0.313 31.474 31.700 0.145 0.000 0.789 79 D N -2.794 117.697 120.400 0.153 0.000 2.309 79 D HA -0.260 nan 4.640 nan 0.000 0.212 79 D C 0.636 177.086 176.300 0.250 0.000 0.968 79 D CA 2.159 56.266 54.000 0.179 0.000 0.882 79 D CB -1.769 39.153 40.800 0.202 0.000 0.918 79 D HN 0.403 8.858 8.370 0.141 0.000 0.503 80 Y N -1.741 118.554 120.300 -0.007 0.000 2.485 80 Y HA 0.049 nan 4.550 nan 0.000 0.260 80 Y C -1.531 174.318 175.900 -0.084 0.000 1.173 80 Y CA -0.600 57.483 58.100 -0.029 0.000 1.252 80 Y CB 0.419 38.880 38.460 0.001 0.000 1.123 80 Y HN -0.347 7.968 8.280 0.314 0.154 0.524 81 A N 0.684 123.513 122.820 0.014 0.000 2.834 81 A HA 0.322 nan 4.320 nan 0.000 0.205 81 A C -0.805 176.541 177.584 -0.397 0.000 1.761 81 A CA 0.093 52.002 52.037 -0.212 0.000 1.709 81 A CB 0.605 19.596 19.000 -0.014 0.000 1.488 81 A HN -0.333 7.657 8.150 0.062 0.197 0.457 82 Y N -1.972 118.346 120.300 0.030 0.000 2.481 82 Y HA 0.137 nan 4.550 nan 0.000 0.247 82 Y C 0.843 176.720 175.900 -0.037 0.000 1.151 82 Y CA -0.124 57.970 58.100 -0.010 0.000 1.238 82 Y CB 1.804 40.250 38.460 -0.023 0.000 1.179 82 Y HN 0.232 8.558 8.280 0.077 0.000 0.524 83 G N 0.231 109.075 108.800 0.073 0.000 2.550 83 G HA2 -0.499 nan 3.960 nan 0.000 0.277 83 G HA3 -0.499 nan 3.960 nan 0.000 0.277 83 G C -0.708 174.112 174.900 -0.134 0.000 1.190 83 G CA 0.580 45.688 45.100 0.014 0.000 0.971 83 G HN -0.470 7.865 8.290 0.075 0.000 0.559 84 A N 1.648 124.353 122.820 -0.191 0.000 2.072 84 A HA 0.139 nan 4.320 nan 0.000 0.216 84 A C 0.997 178.433 177.584 -0.247 0.000 1.156 84 A CA 2.267 54.049 52.037 -0.426 0.000 0.701 84 A CB -0.143 18.757 19.000 -0.166 0.000 0.816 84 A HN 0.368 8.472 8.150 -0.077 0.000 0.458 85 T N -2.754 111.731 114.554 -0.113 0.000 2.812 85 T HA -0.106 nan 4.350 nan 0.000 0.264 85 T C 0.923 175.570 174.700 -0.089 0.000 1.042 85 T CA 1.554 63.606 62.100 -0.079 0.000 1.140 85 T CB 0.332 69.176 68.868 -0.039 0.000 0.870 85 T HN -0.354 7.819 8.240 -0.071 0.024 0.445 86 G N 2.310 111.081 108.800 -0.049 0.000 2.642 86 G HA2 -0.363 nan 3.960 nan 0.000 0.231 86 G HA3 -0.363 nan 3.960 nan 0.000 0.231 86 G C -2.092 172.687 174.900 -0.202 0.000 1.338 86 G CA -0.279 44.772 45.100 -0.082 0.000 0.883 86 G HN -0.603 7.695 8.290 0.012 0.000 0.570 87 H N 1.643 120.444 119.070 -0.449 0.000 2.906 87 H HA 0.357 nan 4.556 nan 0.000 0.324 87 H C -2.034 173.104 175.328 -0.318 0.000 0.973 87 H CA -3.052 52.682 56.048 -0.523 0.000 1.321 87 H CB 1.773 31.009 29.762 -0.877 0.000 1.535 87 H HN -0.035 7.991 8.280 -0.241 0.109 0.518 88 P HA -0.171 nan 4.420 nan 0.000 0.260 88 P C 0.113 177.366 177.300 -0.078 0.000 1.185 88 P CA 1.139 64.140 63.100 -0.164 0.000 0.763 88 P CB -0.372 31.215 31.700 -0.188 0.000 0.776 89 G N 3.181 111.943 108.800 -0.063 0.000 2.234 89 G HA2 -0.413 nan 3.960 nan 0.000 0.260 89 G HA3 -0.413 nan 3.960 nan 0.000 0.260 89 G C -0.698 174.177 174.900 -0.042 0.000 0.987 89 G CA 0.423 45.500 45.100 -0.038 0.000 0.625 89 G HN 0.495 8.741 8.290 -0.074 0.000 0.532 90 I N -1.908 118.618 120.570 -0.073 0.000 3.873 90 I HA 0.198 nan 4.170 nan 0.000 0.284 90 I C -0.817 175.152 176.117 -0.247 0.000 1.186 90 I CA 0.863 62.074 61.300 -0.148 0.000 1.362 90 I CB 2.498 40.364 38.000 -0.223 0.000 1.432 90 I HN -0.310 7.784 8.210 -0.063 0.079 0.454 91 I N -0.483 119.914 120.570 -0.287 0.000 2.362 91 I HA 0.523 nan 4.170 nan 0.000 0.289 91 I C -2.071 173.951 176.117 -0.158 0.000 0.994 91 I CA -4.841 56.279 61.300 -0.299 0.000 1.158 91 I CB 0.116 37.867 38.000 -0.414 0.000 1.315 91 I HN -0.050 7.914 8.210 -0.232 0.107 0.451 92 P HA 0.228 nan 4.420 nan 0.000 0.271 92 P C -2.061 175.210 177.300 -0.047 0.000 1.233 92 P CA -1.617 61.452 63.100 -0.051 0.000 0.789 92 P CB -0.960 30.730 31.700 -0.016 0.000 0.951 93 P HA -0.128 nan 4.420 nan 0.000 0.269 93 P C -0.726 176.529 177.300 -0.075 0.000 1.209 93 P CA 0.407 63.419 63.100 -0.146 0.000 0.776 93 P CB 0.317 31.932 31.700 -0.143 0.000 0.876 94 H N -2.861 116.237 119.070 0.047 0.000 2.791 94 H HA -0.447 nan 4.556 nan 0.000 0.302 94 H C -1.094 174.267 175.328 0.055 0.000 1.198 94 H CA 1.253 57.331 56.048 0.050 0.000 1.145 94 H CB -2.640 27.143 29.762 0.035 0.000 1.385 94 H HN 0.490 8.567 8.280 -0.339 0.000 0.409 95 A N -1.140 121.747 122.820 0.112 0.000 2.301 95 A HA 0.175 nan 4.320 nan 0.000 0.298 95 A C -0.800 176.857 177.584 0.122 0.000 1.185 95 A CA -0.681 51.419 52.037 0.106 0.000 0.830 95 A CB 1.134 20.179 19.000 0.075 0.000 1.112 95 A HN -0.427 7.769 8.150 0.077 0.000 0.508 96 T N 4.948 119.567 114.554 0.109 0.000 2.832 96 T HA 0.144 nan 4.350 nan 0.000 0.296 96 T C -0.982 173.795 174.700 0.128 0.000 0.968 96 T CA 0.960 63.126 62.100 0.111 0.000 1.107 96 T CB 0.191 69.108 68.868 0.081 0.000 0.916 96 T HN 0.262 8.560 8.240 0.096 0.000 0.517 97 L N 5.992 127.319 121.223 0.173 0.000 2.334 97 L HA 0.928 nan 4.340 nan 0.000 0.273 97 L C -1.516 175.442 176.870 0.147 0.000 1.013 97 L CA -1.143 53.806 54.840 0.182 0.000 0.816 97 L CB 2.629 44.880 42.059 0.320 0.000 1.278 97 L HN 0.514 8.857 8.230 0.188 0.000 0.431 98 V N 0.327 120.237 119.914 -0.006 0.000 2.487 98 V HA 0.731 nan 4.120 nan 0.000 0.298 98 V C -1.574 174.442 176.094 -0.129 0.000 1.028 98 V CA -1.089 61.222 62.300 0.018 0.000 0.860 98 V CB 1.931 33.751 31.823 -0.005 0.000 0.991 98 V HN 0.721 8.851 8.190 -0.100 0.000 0.427 99 F N 6.060 126.075 119.950 0.107 0.000 2.529 99 F HA 0.556 nan 4.527 nan 0.000 0.320 99 F C -2.143 173.703 175.800 0.078 0.000 1.118 99 F CA -1.494 56.588 58.000 0.137 0.000 0.915 99 F CB 3.993 43.142 39.000 0.250 0.000 1.161 99 F HN 0.917 9.410 8.300 0.322 0.000 0.445 100 D N 4.321 124.873 120.400 0.253 0.000 2.359 100 D HA 0.470 nan 4.640 nan 0.000 0.230 100 D C -1.703 174.727 176.300 0.217 0.000 1.118 100 D CA -1.290 52.806 54.000 0.161 0.000 0.844 100 D CB 1.024 41.880 40.800 0.094 0.000 1.059 100 D HN 0.497 9.020 8.370 0.254 0.000 0.493 101 V N 6.318 126.311 119.914 0.132 0.000 2.555 101 V HA 0.668 nan 4.120 nan 0.000 0.302 101 V C -2.320 173.824 176.094 0.084 0.000 1.038 101 V CA -1.439 60.925 62.300 0.108 0.000 0.887 101 V CB 3.596 35.324 31.823 -0.158 0.000 0.991 101 V HN 0.853 9.089 8.190 0.077 0.000 0.434 102 E N 5.435 125.714 120.200 0.132 0.000 2.191 102 E HA 0.704 nan 4.350 nan 0.000 0.263 102 E C -2.253 174.401 176.600 0.089 0.000 0.881 102 E CA -1.989 54.468 56.400 0.097 0.000 0.757 102 E CB 4.007 33.780 29.700 0.121 0.000 1.147 102 E HN 0.586 9.072 8.360 0.210 0.000 0.414 103 L N 8.168 129.415 121.223 0.040 0.000 2.268 103 L HA 0.355 nan 4.340 nan 0.000 0.289 103 L C -1.280 175.593 176.870 0.005 0.000 1.064 103 L CA -0.628 54.227 54.840 0.025 0.000 0.824 103 L CB 0.155 42.210 42.059 -0.005 0.000 1.202 103 L HN 0.601 8.843 8.230 0.021 0.000 0.433 104 L N 8.464 129.693 121.223 0.010 0.000 2.049 104 L HA -0.037 nan 4.340 nan 0.000 0.203 104 L C -0.208 176.645 176.870 -0.029 0.000 1.074 104 L CA 1.896 56.732 54.840 -0.008 0.000 0.749 104 L CB 0.190 42.236 42.059 -0.022 0.000 0.907 104 L HN 0.619 8.864 8.230 0.025 0.000 0.439 105 K N -7.099 113.275 120.400 -0.042 0.000 2.658 105 K HA 0.153 nan 4.320 nan 0.000 0.293 105 K C -2.405 174.151 176.600 -0.073 0.000 1.026 105 K CA -0.907 55.347 56.287 -0.054 0.000 0.871 105 K CB 2.569 35.039 32.500 -0.049 0.000 1.524 105 K HN -0.564 7.662 8.250 -0.040 0.000 0.400 106 L N 0.279 121.458 121.223 -0.074 0.000 2.334 106 L HA 0.691 nan 4.340 nan 0.000 0.276 106 L C -0.897 175.926 176.870 -0.078 0.000 1.014 106 L CA -1.140 53.647 54.840 -0.088 0.000 0.815 106 L CB 1.202 43.217 42.059 -0.073 0.000 1.268 106 L HN 0.230 8.421 8.230 -0.065 0.000 0.428 107 E N 0.000 120.145 120.200 -0.091 0.000 2.725 107 E HA 0.000 nan 4.350 nan 0.000 0.291 107 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 107 E CB 0.000 29.653 29.700 -0.078 0.000 0.812 107 E HN 0.000 8.291 8.360 -0.115 0.000 0.440