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 2e7d_1_A DATA FIRST_RESID 9 DATA SEQUENCE DQLTDLQEAH FVVFESEENS ESVMDGFVEH PFYTATLNGQ KYVVMKTKDD DATA SEQUENCE SYWKDLIVEG KRVTTVSKDP KNNSRTLIFP YIPDKAVYNA IVKVVVANIG DATA SEQUENCE YEGQYHVRII NQDINT 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.278 176.300 -0.037 0.000 2.045 9 D CA 0.000 53.979 54.000 -0.034 0.000 0.868 9 D CB 0.000 40.777 40.800 -0.038 0.000 0.688 10 Q N 0.403 120.176 119.800 -0.044 0.000 2.047 10 Q HA -0.082 4.258 4.340 0.000 0.000 0.211 10 Q C 0.617 176.585 176.000 -0.054 0.000 1.005 10 Q CA 1.338 57.110 55.803 -0.051 0.000 0.866 10 Q CB -0.095 28.603 28.738 -0.067 0.000 0.938 10 Q HN 0.299 nan 8.270 nan 0.000 0.414 11 L N 0.982 122.165 121.223 -0.067 0.000 2.264 11 L HA 0.329 4.669 4.340 0.000 0.000 0.289 11 L C -0.045 176.793 176.870 -0.053 0.000 1.044 11 L CA -0.383 54.418 54.840 -0.065 0.000 0.807 11 L CB 1.558 43.561 42.059 -0.093 0.000 1.192 11 L HN 0.053 nan 8.230 nan 0.000 0.425 12 T N 0.483 115.019 114.554 -0.030 0.000 2.887 12 T HA 0.270 4.620 4.350 0.000 0.000 0.292 12 T C -0.619 174.072 174.700 -0.016 0.000 1.087 12 T CA -0.355 61.729 62.100 -0.027 0.000 1.009 12 T CB 1.178 70.037 68.868 -0.015 0.000 1.203 12 T HN 0.656 nan 8.240 nan 0.000 0.518 13 D N 1.054 121.443 120.400 -0.018 0.000 2.697 13 D HA -0.122 4.518 4.640 0.000 0.000 0.238 13 D C -0.523 175.771 176.300 -0.009 0.000 1.152 13 D CA 0.478 54.473 54.000 -0.008 0.000 0.666 13 D CB -1.083 39.722 40.800 0.009 0.000 1.037 13 D HN 0.339 nan 8.370 nan 0.000 0.423 14 L N 0.412 121.616 121.223 -0.032 0.000 2.456 14 L HA 0.172 4.512 4.340 0.000 0.000 0.272 14 L C 0.936 177.821 176.870 0.025 0.000 1.189 14 L CA 1.037 55.862 54.840 -0.025 0.000 0.846 14 L CB 0.677 42.659 42.059 -0.128 0.000 1.111 14 L HN 0.146 nan 8.230 nan 0.000 0.475 15 Q N 2.854 122.699 119.800 0.076 0.000 2.285 15 Q HA 0.268 4.608 4.340 0.000 0.000 0.269 15 Q C -1.187 174.889 176.000 0.126 0.000 1.030 15 Q CA -0.933 54.914 55.803 0.074 0.000 0.788 15 Q CB 1.588 30.334 28.738 0.014 0.000 1.266 15 Q HN 0.589 nan 8.270 nan 0.000 0.438 16 E N 1.682 121.963 120.200 0.134 0.000 2.442 16 E HA 0.299 4.649 4.350 0.000 0.000 0.262 16 E C -0.920 175.485 176.600 -0.325 0.000 1.004 16 E CA 0.042 56.380 56.400 -0.103 0.000 0.928 16 E CB 0.723 30.331 29.700 -0.153 0.000 0.937 16 E HN 0.548 nan 8.360 nan 0.000 0.446 17 A N 3.766 126.353 122.820 -0.389 0.000 2.343 17 A HA 0.362 4.682 4.320 0.000 0.000 0.316 17 A C -0.731 176.604 177.584 -0.416 0.000 1.104 17 A CA -0.862 50.968 52.037 -0.344 0.000 0.768 17 A CB 0.677 19.669 19.000 -0.013 0.000 1.213 17 A HN 0.598 nan 8.150 nan 0.000 0.456 18 H N 2.707 121.632 119.070 -0.241 0.000 3.014 18 H HA 0.298 4.854 4.556 0.000 0.000 0.266 18 H C -1.217 173.841 175.328 -0.449 0.000 1.455 18 H CA 0.358 56.255 56.048 -0.253 0.000 1.402 18 H CB -0.352 29.291 29.762 -0.198 0.000 1.626 18 H HN 0.491 nan 8.280 nan 0.000 0.520 19 F N 0.970 120.669 119.950 -0.419 0.000 2.470 19 F HA 0.408 4.935 4.527 0.000 0.000 0.329 19 F C 0.285 175.802 175.800 -0.471 0.000 1.072 19 F CA -0.927 56.697 58.000 -0.627 0.000 0.989 19 F CB 2.052 40.265 39.000 -1.311 0.000 1.193 19 F HN 0.120 nan 8.300 nan 0.000 0.481 20 V N 3.138 123.013 119.914 -0.065 0.000 2.888 20 V HA 0.584 4.704 4.120 0.000 0.000 0.309 20 V C -1.570 174.626 176.094 0.171 0.000 1.114 20 V CA -0.724 61.628 62.300 0.086 0.000 0.940 20 V CB 2.296 34.092 31.823 -0.045 0.000 1.021 20 V HN 0.445 nan 8.190 nan 0.000 0.426 21 V N 7.310 127.446 119.914 0.369 0.000 2.348 21 V HA 0.490 4.610 4.120 0.000 0.000 0.270 21 V C -0.352 176.056 176.094 0.523 0.000 1.037 21 V CA -0.205 62.323 62.300 0.379 0.000 0.872 21 V CB 0.770 32.811 31.823 0.364 0.000 1.002 21 V HN 0.641 nan 8.190 nan 0.000 0.464 22 F N 2.155 122.181 119.950 0.126 0.000 2.483 22 F HA 0.522 5.049 4.527 0.000 0.000 0.329 22 F C 0.917 176.767 175.800 0.083 0.000 1.064 22 F CA -1.707 56.349 58.000 0.092 0.000 0.986 22 F CB 1.378 40.430 39.000 0.086 0.000 1.218 22 F HN 0.488 nan 8.300 nan 0.000 0.484 23 E N -0.102 120.174 120.200 0.126 0.000 2.428 23 E HA 0.067 4.417 4.350 0.000 0.000 0.257 23 E C 0.934 177.620 176.600 0.144 0.000 1.197 23 E CA 0.488 56.944 56.400 0.093 0.000 0.974 23 E CB 0.502 30.209 29.700 0.012 0.000 0.976 23 E HN 0.657 nan 8.360 nan 0.000 0.463 24 S N 0.798 116.579 115.700 0.135 0.000 2.382 24 S HA -0.163 4.307 4.470 0.000 0.000 0.228 24 S C 1.100 175.762 174.600 0.102 0.000 1.027 24 S CA 0.935 59.217 58.200 0.136 0.000 0.991 24 S CB 0.001 63.282 63.200 0.135 0.000 0.823 24 S HN 0.396 nan 8.310 nan 0.000 0.469 25 E N 1.001 121.246 120.200 0.075 0.000 2.343 25 E HA 0.318 4.668 4.350 0.000 0.000 0.223 25 E C 0.455 177.087 176.600 0.053 0.000 0.977 25 E CA -0.134 56.300 56.400 0.056 0.000 1.027 25 E CB -0.935 28.785 29.700 0.034 0.000 1.769 25 E HN 0.306 nan 8.360 nan 0.000 0.531 26 E N 2.211 122.424 120.200 0.021 0.000 2.492 26 E HA -0.049 4.301 4.350 0.000 0.000 0.266 26 E C 0.131 176.718 176.600 -0.021 0.000 1.047 26 E CA 0.178 56.575 56.400 -0.005 0.000 0.968 26 E CB 0.175 29.852 29.700 -0.038 0.000 0.960 26 E HN 0.136 nan 8.360 nan 0.000 0.452 27 N N 1.538 120.230 118.700 -0.014 0.000 2.878 27 N HA 0.023 4.763 4.740 0.000 0.000 0.282 27 N C -0.799 174.391 175.510 -0.534 0.000 1.284 27 N CA 0.185 53.242 53.050 0.012 0.000 1.053 27 N CB 0.188 38.796 38.487 0.201 0.000 1.382 27 N HN 0.079 nan 8.380 nan 0.000 0.529 28 S N 0.074 115.381 115.700 -0.654 0.000 2.638 28 S HA 0.271 4.741 4.470 0.000 0.000 0.298 28 S C 0.246 174.225 174.600 -1.035 0.000 1.111 28 S CA -0.784 56.971 58.200 -0.741 0.000 1.027 28 S CB 1.997 65.008 63.200 -0.316 0.000 1.064 28 S HN 0.228 nan 8.310 nan 0.000 0.525 29 E N 1.394 121.160 120.200 -0.724 0.000 2.384 29 E HA 0.152 4.502 4.350 0.000 0.000 0.266 29 E C -0.002 176.544 176.600 -0.091 0.000 1.012 29 E CA -0.098 56.146 56.400 -0.260 0.000 0.901 29 E CB 0.724 30.425 29.700 0.002 0.000 0.967 29 E HN 0.440 nan 8.360 nan 0.000 0.435 30 S N 1.391 117.118 115.700 0.045 0.000 2.593 30 S HA -0.005 4.465 4.470 0.000 0.000 0.269 30 S C 1.390 175.981 174.600 -0.016 0.000 1.334 30 S CA -0.448 57.748 58.200 -0.006 0.000 1.015 30 S CB 0.969 64.180 63.200 0.019 0.000 0.912 30 S HN 0.438 nan 8.310 nan 0.000 0.541 31 V N 2.338 122.180 119.914 -0.121 0.000 2.594 31 V HA -0.085 4.035 4.120 0.000 0.000 0.253 31 V C 2.002 178.147 176.094 0.085 0.000 1.069 31 V CA 1.152 63.430 62.300 -0.038 0.000 1.082 31 V CB -0.957 30.798 31.823 -0.114 0.000 0.680 31 V HN 0.792 nan 8.190 nan 0.000 0.469 32 M N 0.916 120.467 119.600 -0.082 0.000 2.630 32 M HA 0.018 4.498 4.480 0.000 0.000 0.254 32 M C 1.647 178.140 176.300 0.321 0.000 1.092 32 M CA 1.167 56.490 55.300 0.038 0.000 1.087 32 M CB -1.411 31.037 32.600 -0.254 0.000 1.453 32 M HN 0.543 nan 8.290 nan 0.000 0.509 33 D N 0.203 120.782 120.400 0.298 0.000 2.312 33 D HA -0.048 4.592 4.640 0.000 0.000 0.211 33 D C 1.907 178.465 176.300 0.432 0.000 0.964 33 D CA 1.128 55.372 54.000 0.407 0.000 0.877 33 D CB 0.032 41.052 40.800 0.367 0.000 0.924 33 D HN 0.384 nan 8.370 nan 0.000 0.515 34 G N -1.499 107.502 108.800 0.334 0.000 2.920 34 G HA2 -0.055 3.905 3.960 0.000 0.000 0.208 34 G HA3 -0.055 3.905 3.960 0.000 0.000 0.208 34 G C 0.491 175.397 174.900 0.009 0.000 1.159 34 G CA -0.099 45.092 45.100 0.152 0.000 0.784 34 G HN 0.219 nan 8.290 nan 0.000 0.535 35 F N 0.485 120.578 119.950 0.238 0.000 2.639 35 F HA 0.340 4.867 4.527 0.000 0.000 0.302 35 F C 0.525 176.572 175.800 0.412 0.000 1.097 35 F CA -0.824 57.385 58.000 0.349 0.000 1.294 35 F CB 0.810 40.043 39.000 0.388 0.000 1.027 35 F HN 0.016 nan 8.300 nan 0.000 0.550 36 V N -3.249 116.876 119.914 0.350 0.000 2.962 36 V HA 0.523 4.643 4.120 0.000 0.000 0.313 36 V C -0.439 175.599 176.094 -0.094 0.000 1.099 36 V CA -1.189 61.166 62.300 0.092 0.000 0.971 36 V CB 2.040 33.897 31.823 0.057 0.000 1.028 36 V HN 0.047 nan 8.190 nan 0.000 0.430 37 E N 0.860 120.947 120.200 -0.189 0.000 2.343 37 E HA 0.465 4.815 4.350 0.000 0.000 0.269 37 E C -1.229 175.259 176.600 -0.187 0.000 1.047 37 E CA -0.533 55.801 56.400 -0.110 0.000 0.874 37 E CB 0.787 30.451 29.700 -0.061 0.000 1.033 37 E HN 0.935 nan 8.360 nan 0.000 0.409 38 H N 2.469 121.644 119.070 0.174 0.000 2.600 38 H HA 0.349 4.905 4.556 0.000 0.000 0.357 38 H C -1.918 173.470 175.328 0.099 0.000 1.106 38 H CA -1.500 54.673 56.048 0.208 0.000 1.193 38 H CB 1.254 31.130 29.762 0.190 0.000 1.594 38 H HN 0.471 nan 8.280 nan 0.000 0.526 39 P HA 0.215 nan 4.420 nan 0.000 0.278 39 P C -0.561 176.673 177.300 -0.111 0.000 1.266 39 P CA -0.374 62.750 63.100 0.041 0.000 0.807 39 P CB 1.401 33.006 31.700 -0.159 0.000 1.094 40 F N -0.818 118.914 119.950 -0.362 0.000 2.251 40 F HA 0.381 4.908 4.527 0.000 0.000 0.302 40 F C 0.382 175.734 175.800 -0.746 0.000 1.143 40 F CA -0.597 57.183 58.000 -0.367 0.000 1.104 40 F CB 0.631 39.570 39.000 -0.101 0.000 1.516 40 F HN 0.235 nan 8.300 nan 0.000 0.511 41 Y N -1.361 118.999 120.300 0.100 0.000 2.615 41 Y HA 0.397 4.947 4.550 0.000 0.000 0.341 41 Y C -0.263 175.565 175.900 -0.121 0.000 1.089 41 Y CA -1.164 56.916 58.100 -0.032 0.000 1.049 41 Y CB 1.925 40.345 38.460 -0.066 0.000 1.296 41 Y HN 0.432 nan 8.280 nan 0.000 0.470 42 T N -0.658 113.886 114.554 -0.017 0.000 2.887 42 T HA 0.974 5.324 4.350 0.000 0.000 0.288 42 T C -0.741 173.925 174.700 -0.057 0.000 1.021 42 T CA -0.705 61.279 62.100 -0.193 0.000 1.000 42 T CB 1.868 70.453 68.868 -0.472 0.000 1.034 42 T HN 1.027 nan 8.240 nan 0.000 0.467 43 A N 1.445 124.250 122.820 -0.026 0.000 2.606 43 A HA 0.760 5.080 4.320 0.000 0.000 0.293 43 A C -0.296 177.337 177.584 0.082 0.000 1.082 43 A CA -1.005 51.041 52.037 0.014 0.000 0.685 43 A CB 1.343 20.335 19.000 -0.014 0.000 1.284 43 A HN 0.833 nan 8.150 nan 0.000 0.408 44 T N 1.380 115.977 114.554 0.071 0.000 2.799 44 T HA 0.534 4.884 4.350 0.000 0.000 0.286 44 T C -0.824 173.944 174.700 0.114 0.000 0.973 44 T CA 0.088 62.255 62.100 0.112 0.000 1.035 44 T CB 0.625 69.536 68.868 0.071 0.000 0.932 44 T HN 0.767 nan 8.240 nan 0.000 0.469 45 L N 4.504 125.852 121.223 0.208 0.000 2.406 45 L HA 0.500 4.840 4.340 0.000 0.000 0.270 45 L C -0.362 176.611 176.870 0.171 0.000 0.982 45 L CA -0.212 54.699 54.840 0.118 0.000 0.843 45 L CB 0.721 42.739 42.059 -0.068 0.000 1.225 45 L HN 0.679 nan 8.230 nan 0.000 0.412 46 N N 4.255 123.007 118.700 0.086 0.000 2.696 46 N HA -0.154 4.586 4.740 0.000 0.000 0.256 46 N C 1.024 176.589 175.510 0.093 0.000 1.031 46 N CA 1.453 54.551 53.050 0.079 0.000 0.730 46 N CB -0.948 37.587 38.487 0.080 0.000 0.894 46 N HN 1.273 nan 8.380 nan 0.000 0.544 47 G N -1.388 107.458 108.800 0.077 0.000 2.196 47 G HA2 -0.380 3.580 3.960 0.000 0.000 0.268 47 G HA3 -0.380 3.580 3.960 0.000 0.000 0.268 47 G C -0.034 174.907 174.900 0.070 0.000 0.975 47 G CA 0.985 46.124 45.100 0.064 0.000 0.648 47 G HN 0.590 nan 8.290 nan 0.000 0.538 48 Q N -0.301 119.563 119.800 0.107 0.000 2.345 48 Q HA 0.546 4.886 4.340 0.000 0.000 0.268 48 Q C -0.315 175.716 176.000 0.053 0.000 1.054 48 Q CA -1.011 54.818 55.803 0.043 0.000 0.835 48 Q CB 1.517 30.246 28.738 -0.015 0.000 1.339 48 Q HN 0.008 nan 8.270 nan 0.000 0.447 49 K N 1.870 122.255 120.400 -0.025 0.000 2.249 49 K HA 0.355 4.675 4.320 0.000 0.000 0.280 49 K C -1.076 175.461 176.600 -0.104 0.000 1.033 49 K CA 0.090 56.412 56.287 0.058 0.000 0.946 49 K CB 0.572 33.195 32.500 0.206 0.000 1.005 49 K HN 0.499 nan 8.250 nan 0.000 0.469 50 Y N -0.502 119.817 120.300 0.030 0.000 2.545 50 Y HA 0.278 4.828 4.550 0.000 0.000 0.348 50 Y C -0.007 175.749 175.900 -0.241 0.000 1.002 50 Y CA -1.088 56.973 58.100 -0.064 0.000 1.039 50 Y CB 1.790 40.196 38.460 -0.091 0.000 1.271 50 Y HN 0.110 nan 8.280 nan 0.000 0.467 51 V N 3.286 123.006 119.914 -0.322 0.000 2.465 51 V HA 0.333 4.453 4.120 0.000 0.000 0.279 51 V C -0.545 175.237 176.094 -0.519 0.000 1.045 51 V CA -0.723 61.198 62.300 -0.632 0.000 0.938 51 V CB 1.188 32.154 31.823 -1.429 0.000 0.986 51 V HN 0.484 nan 8.190 nan 0.000 0.467 52 V N 6.732 126.474 119.914 -0.287 0.000 2.347 52 V HA 0.468 4.588 4.120 0.000 0.000 0.280 52 V C -0.038 175.901 176.094 -0.258 0.000 1.021 52 V CA -0.238 61.939 62.300 -0.204 0.000 0.847 52 V CB 1.302 33.089 31.823 -0.059 0.000 0.990 52 V HN 0.887 nan 8.190 nan 0.000 0.444 53 M N 4.712 124.088 119.600 -0.374 0.000 2.598 53 M HA 0.624 5.104 4.480 0.000 0.000 0.317 53 M C -0.867 175.174 176.300 -0.431 0.000 1.179 53 M CA -0.780 54.151 55.300 -0.615 0.000 0.936 53 M CB 2.165 34.363 32.600 -0.671 0.000 1.713 53 M HN 0.560 nan 8.290 nan 0.000 0.460 54 K N 1.957 122.081 120.400 -0.461 0.000 2.426 54 K HA 0.448 4.768 4.320 0.000 0.000 0.254 54 K C -0.861 175.552 176.600 -0.310 0.000 0.936 54 K CA -0.556 55.548 56.287 -0.304 0.000 0.801 54 K CB 1.680 34.071 32.500 -0.181 0.000 1.139 54 K HN 0.790 nan 8.250 nan 0.000 0.424 55 T N 0.575 114.927 114.554 -0.338 0.000 2.918 55 T HA 0.451 4.801 4.350 0.000 0.000 0.283 55 T C -0.327 174.325 174.700 -0.080 0.000 1.001 55 T CA -0.723 61.181 62.100 -0.327 0.000 1.041 55 T CB 1.095 69.462 68.868 -0.836 0.000 1.028 55 T HN 0.480 nan 8.240 nan 0.000 0.511 56 K N 0.693 121.183 120.400 0.151 0.000 2.259 56 K HA 0.419 4.739 4.320 0.000 0.000 0.249 56 K C -0.791 176.035 176.600 0.377 0.000 0.942 56 K CA -0.913 55.475 56.287 0.168 0.000 0.816 56 K CB 1.247 33.802 32.500 0.092 0.000 1.155 56 K HN 0.796 nan 8.250 nan 0.000 0.428 57 D N 1.777 122.332 120.400 0.259 0.000 2.737 57 D HA -0.185 4.456 4.640 0.000 0.000 0.238 57 D C 0.343 176.955 176.300 0.519 0.000 1.157 57 D CA 0.760 54.973 54.000 0.355 0.000 0.694 57 D CB -0.924 40.131 40.800 0.425 0.000 1.021 57 D HN 0.793 nan 8.370 nan 0.000 0.420 58 D N -0.725 119.853 120.400 0.297 0.000 2.158 58 D HA -0.177 4.463 4.640 0.000 0.000 0.197 58 D C 1.935 178.434 176.300 0.332 0.000 0.995 58 D CA 2.133 56.264 54.000 0.219 0.000 0.846 58 D CB -0.012 40.794 40.800 0.008 0.000 0.941 58 D HN 0.435 nan 8.370 nan 0.000 0.456 59 S N -1.245 114.617 115.700 0.270 0.000 2.440 59 S HA -0.263 4.207 4.470 0.000 0.000 0.240 59 S C 1.978 176.770 174.600 0.321 0.000 1.014 59 S CA 0.830 59.174 58.200 0.239 0.000 0.980 59 S CB -0.868 62.442 63.200 0.183 0.000 0.775 59 S HN 0.597 nan 8.310 nan 0.000 0.499 60 Y N 0.589 121.053 120.300 0.273 0.000 2.475 60 Y HA 0.246 4.796 4.550 0.000 0.000 0.289 60 Y C 0.236 176.224 175.900 0.146 0.000 1.121 60 Y CA -0.733 57.481 58.100 0.191 0.000 1.257 60 Y CB 0.144 38.713 38.460 0.182 0.000 1.026 60 Y HN 0.191 nan 8.280 nan 0.000 0.555 61 W N 2.085 123.397 121.300 0.019 0.000 2.238 61 W HA 0.263 4.924 4.660 0.000 0.000 0.321 61 W C 1.352 177.819 176.519 -0.088 0.000 1.293 61 W CA -0.402 56.886 57.345 -0.094 0.000 1.204 61 W CB 0.952 30.406 29.460 -0.010 0.000 1.167 61 W HN -0.139 nan 8.180 nan 0.000 0.553 62 K N 0.283 120.733 120.400 0.083 0.000 2.387 62 K HA 0.055 4.376 4.320 0.000 0.000 0.197 62 K C -0.451 176.186 176.600 0.062 0.000 1.127 62 K CA 0.540 56.847 56.287 0.034 0.000 0.950 62 K CB 0.460 32.924 32.500 -0.060 0.000 1.017 62 K HN 0.438 nan 8.250 nan 0.000 0.519 63 D N -0.563 119.893 120.400 0.093 0.000 2.683 63 D HA 0.255 4.896 4.640 0.000 0.000 0.246 63 D C -2.299 174.088 176.300 0.145 0.000 1.238 63 D CA -0.579 53.475 54.000 0.090 0.000 0.759 63 D CB 1.622 42.434 40.800 0.019 0.000 1.349 63 D HN 0.004 nan 8.370 nan 0.000 0.426 64 L N 2.485 123.780 121.223 0.119 0.000 2.482 64 L HA 0.582 4.923 4.340 0.000 0.000 0.269 64 L C -1.823 175.067 176.870 0.033 0.000 0.967 64 L CA -0.500 54.413 54.840 0.123 0.000 0.851 64 L CB 1.365 43.540 42.059 0.195 0.000 1.242 64 L HN 0.321 nan 8.230 nan 0.000 0.404 65 I N 6.432 126.996 120.570 -0.009 0.000 2.355 65 I HA 0.440 4.610 4.170 0.000 0.000 0.288 65 I C -0.440 175.637 176.117 -0.067 0.000 0.999 65 I CA -0.649 60.632 61.300 -0.032 0.000 1.163 65 I CB 1.670 39.647 38.000 -0.039 0.000 1.316 65 I HN 0.241 nan 8.210 nan 0.000 0.454 66 V N 6.294 126.155 119.914 -0.087 0.000 2.357 66 V HA 0.343 4.463 4.120 0.000 0.000 0.284 66 V C 0.395 176.470 176.094 -0.033 0.000 1.018 66 V CA -0.586 61.626 62.300 -0.146 0.000 0.841 66 V CB 1.098 32.653 31.823 -0.446 0.000 0.991 66 V HN 0.765 nan 8.190 nan 0.000 0.437 67 E N 3.964 124.163 120.200 -0.001 0.000 2.360 67 E HA -0.280 4.070 4.350 0.000 0.000 0.238 67 E C 1.303 177.918 176.600 0.025 0.000 1.186 67 E CA 1.127 57.544 56.400 0.028 0.000 0.719 67 E CB -1.379 28.357 29.700 0.061 0.000 1.236 67 E HN 1.561 nan 8.360 nan 0.000 0.386 68 G N -1.070 107.737 108.800 0.012 0.000 2.253 68 G HA2 -0.324 3.637 3.960 0.000 0.000 0.251 68 G HA3 -0.324 3.637 3.960 0.000 0.000 0.251 68 G C 0.209 175.121 174.900 0.020 0.000 0.998 68 G CA 0.775 45.884 45.100 0.015 0.000 0.621 68 G HN 0.180 nan 8.290 nan 0.000 0.524 69 K N 0.415 120.832 120.400 0.029 0.000 2.259 69 K HA 0.499 4.819 4.320 0.000 0.000 0.252 69 K C 0.198 176.820 176.600 0.038 0.000 0.936 69 K CA -0.979 55.333 56.287 0.041 0.000 0.810 69 K CB 2.197 34.738 32.500 0.068 0.000 1.143 69 K HN 0.366 nan 8.250 nan 0.000 0.427 70 R N 1.615 122.137 120.500 0.036 0.000 2.537 70 R HA 0.098 4.438 4.340 0.000 0.000 0.280 70 R C 0.480 176.815 176.300 0.057 0.000 1.058 70 R CA -0.339 55.782 56.100 0.033 0.000 1.057 70 R CB 0.474 30.788 30.300 0.025 0.000 0.973 70 R HN 0.481 nan 8.270 nan 0.000 0.438 71 V N 1.438 121.389 119.914 0.061 0.000 3.376 71 V HA 0.265 4.385 4.120 0.000 0.000 0.303 71 V C -0.004 176.123 176.094 0.055 0.000 1.100 71 V CA -0.265 62.095 62.300 0.100 0.000 1.126 71 V CB 1.318 33.212 31.823 0.119 0.000 1.085 71 V HN 0.758 nan 8.190 nan 0.000 0.480 72 T N 1.929 116.510 114.554 0.044 0.000 2.794 72 T HA 0.440 4.790 4.350 0.000 0.000 0.280 72 T C 0.029 174.696 174.700 -0.055 0.000 0.987 72 T CA -0.059 62.032 62.100 -0.015 0.000 0.993 72 T CB 1.042 69.883 68.868 -0.045 0.000 0.939 72 T HN 0.975 nan 8.240 nan 0.000 0.449 73 T N 2.751 117.267 114.554 -0.063 0.000 2.771 73 T HA 0.295 4.645 4.350 0.000 0.000 0.291 73 T C 1.571 176.214 174.700 -0.094 0.000 0.954 73 T CA -0.570 61.479 62.100 -0.086 0.000 1.045 73 T CB 0.898 69.721 68.868 -0.076 0.000 0.917 73 T HN 0.542 nan 8.240 nan 0.000 0.484 74 V N 0.785 120.632 119.914 -0.112 0.000 3.621 74 V HA 0.435 4.555 4.120 0.000 0.000 0.263 74 V C 0.571 176.608 176.094 -0.096 0.000 1.272 74 V CA 0.332 62.565 62.300 -0.111 0.000 1.080 74 V CB -0.306 31.436 31.823 -0.136 0.000 0.816 74 V HN 0.844 nan 8.190 nan 0.000 0.451 75 S N -0.547 115.095 115.700 -0.096 0.000 2.578 75 S HA 0.676 5.146 4.470 0.000 0.000 0.272 75 S C -1.354 173.196 174.600 -0.084 0.000 1.145 75 S CA -0.926 57.225 58.200 -0.083 0.000 0.835 75 S CB 2.116 65.267 63.200 -0.082 0.000 1.104 75 S HN 0.436 nan 8.310 nan 0.000 0.458 76 K N 0.480 120.839 120.400 -0.068 0.000 2.469 76 K HA 0.600 4.921 4.320 0.000 0.000 0.254 76 K C -2.036 174.535 176.600 -0.049 0.000 0.939 76 K CA -0.754 55.496 56.287 -0.063 0.000 0.812 76 K CB 1.952 34.422 32.500 -0.051 0.000 1.301 76 K HN 0.625 nan 8.250 nan 0.000 0.433 77 D N 2.798 123.171 120.400 -0.044 0.000 2.375 77 D HA 0.238 4.878 4.640 0.000 0.000 0.259 77 D C -2.150 174.139 176.300 -0.019 0.000 1.235 77 D CA -2.158 51.823 54.000 -0.031 0.000 0.924 77 D CB 1.755 42.535 40.800 -0.033 0.000 1.143 77 D HN 0.075 nan 8.370 nan 0.000 0.529 78 P HA -0.157 nan 4.420 nan 0.000 0.216 78 P C 1.393 178.696 177.300 0.005 0.000 1.153 78 P CA 1.135 64.235 63.100 -0.000 0.000 0.858 78 P CB 0.398 32.098 31.700 0.000 0.000 0.789 79 K N -0.018 120.383 120.400 0.000 0.000 2.063 79 K HA -0.162 4.158 4.320 0.000 0.000 0.208 79 K C 1.168 177.771 176.600 0.005 0.000 1.048 79 K CA 1.890 58.178 56.287 0.003 0.000 0.928 79 K CB -0.486 32.013 32.500 -0.002 0.000 0.713 79 K HN 0.158 nan 8.250 nan 0.000 0.442 80 N N 0.814 119.515 118.700 0.000 0.000 2.336 80 N HA -0.042 4.698 4.740 0.000 0.000 0.189 80 N C -0.551 174.966 175.510 0.011 0.000 1.113 80 N CA -0.040 53.011 53.050 0.002 0.000 0.858 80 N CB 0.206 38.689 38.487 -0.007 0.000 0.970 80 N HN 0.216 nan 8.380 nan 0.000 0.471 81 N N 0.993 119.703 118.700 0.017 0.000 2.705 81 N HA -0.205 4.535 4.740 0.000 0.000 0.255 81 N C -1.458 174.067 175.510 0.025 0.000 1.008 81 N CA 0.526 53.598 53.050 0.036 0.000 0.742 81 N CB -1.167 37.360 38.487 0.065 0.000 0.906 81 N HN 0.265 nan 8.380 nan 0.000 0.541 82 S N -0.035 115.657 115.700 -0.015 0.000 2.595 82 S HA 0.818 5.288 4.470 0.000 0.000 0.281 82 S C -0.924 173.619 174.600 -0.095 0.000 1.117 82 S CA -0.741 57.424 58.200 -0.057 0.000 0.873 82 S CB 1.721 64.889 63.200 -0.052 0.000 1.108 82 S HN 0.546 nan 8.310 nan 0.000 0.477 83 R N 1.318 121.723 120.500 -0.159 0.000 2.668 83 R HA 0.566 4.906 4.340 0.000 0.000 0.272 83 R C -1.752 174.426 176.300 -0.204 0.000 1.019 83 R CA -0.449 55.548 56.100 -0.172 0.000 0.894 83 R CB 1.749 31.928 30.300 -0.202 0.000 1.228 83 R HN 0.617 nan 8.270 nan 0.000 0.460 84 T N 5.132 119.585 114.554 -0.170 0.000 2.770 84 T HA 0.467 4.817 4.350 0.000 0.000 0.283 84 T C -0.628 173.968 174.700 -0.174 0.000 0.988 84 T CA -0.605 61.389 62.100 -0.176 0.000 0.957 84 T CB 0.799 69.583 68.868 -0.140 0.000 0.930 84 T HN 0.465 nan 8.240 nan 0.000 0.443 85 L N 2.032 123.140 121.223 -0.193 0.000 2.303 85 L HA 0.928 5.269 4.340 0.000 0.000 0.256 85 L C -0.811 175.979 176.870 -0.134 0.000 1.034 85 L CA -1.297 53.455 54.840 -0.147 0.000 0.832 85 L CB 1.364 43.344 42.059 -0.133 0.000 1.403 85 L HN 0.695 nan 8.230 nan 0.000 0.419 86 I N -1.052 119.472 120.570 -0.078 0.000 2.865 86 I HA 0.897 5.067 4.170 0.000 0.000 0.302 86 I C -1.548 174.661 176.117 0.152 0.000 1.140 86 I CA -0.726 60.523 61.300 -0.084 0.000 1.021 86 I CB 2.464 40.354 38.000 -0.183 0.000 1.233 86 I HN 0.811 nan 8.210 nan 0.000 0.427 87 F N 1.340 121.376 119.950 0.143 0.000 2.608 87 F HA 0.793 5.320 4.527 0.000 0.000 0.309 87 F C -3.092 172.849 175.800 0.235 0.000 1.103 87 F CA -2.833 55.277 58.000 0.183 0.000 0.954 87 F CB 0.799 39.837 39.000 0.063 0.000 1.267 87 F HN 0.180 nan 8.300 nan 0.000 0.444 88 P HA -0.094 nan 4.420 nan 0.000 0.261 88 P C -1.338 176.108 177.300 0.244 0.000 1.165 88 P CA 0.708 63.833 63.100 0.041 0.000 0.759 88 P CB 0.003 31.739 31.700 0.062 0.000 0.772 89 Y N 4.836 125.111 120.300 -0.041 0.000 2.320 89 Y HA 0.498 5.048 4.550 0.000 0.000 0.334 89 Y C -0.280 175.726 175.900 0.177 0.000 1.055 89 Y CA -0.874 57.299 58.100 0.122 0.000 1.143 89 Y CB 0.604 39.081 38.460 0.028 0.000 1.193 89 Y HN 0.218 nan 8.280 nan 0.000 0.477 90 I N 9.969 130.422 120.570 -0.195 0.000 2.405 90 I HA 0.258 4.428 4.170 0.000 0.000 0.280 90 I C -1.836 173.901 176.117 -0.634 0.000 1.027 90 I CA -2.043 59.069 61.300 -0.313 0.000 1.161 90 I CB 1.710 39.623 38.000 -0.145 0.000 1.300 90 I HN 0.540 nan 8.210 nan 0.000 0.463 91 P HA -0.240 nan 4.420 nan 0.000 0.217 91 P C 0.580 177.758 177.300 -0.204 0.000 1.158 91 P CA 1.664 64.473 63.100 -0.485 0.000 0.887 91 P CB -0.031 31.570 31.700 -0.164 0.000 0.792 92 D N -2.312 117.994 120.400 -0.156 0.000 2.319 92 D HA 0.015 4.655 4.640 0.000 0.000 0.230 92 D C 0.487 176.728 176.300 -0.098 0.000 1.094 92 D CA -0.081 53.864 54.000 -0.092 0.000 0.856 92 D CB -0.462 40.293 40.800 -0.074 0.000 0.915 92 D HN 0.103 nan 8.370 nan 0.000 0.517 93 K N 0.201 120.523 120.400 -0.130 0.000 2.211 93 K HA 0.538 4.858 4.320 0.000 0.000 0.275 93 K C 0.438 177.006 176.600 -0.054 0.000 1.024 93 K CA -0.525 55.657 56.287 -0.176 0.000 0.887 93 K CB 1.347 33.595 32.500 -0.421 0.000 1.084 93 K HN 0.044 nan 8.250 nan 0.000 0.463 94 A N 4.223 127.013 122.820 -0.050 0.000 1.924 94 A HA 0.151 4.471 4.320 0.000 0.000 0.211 94 A C 0.076 177.716 177.584 0.093 0.000 1.198 94 A CA 0.433 52.484 52.037 0.023 0.000 0.657 94 A CB 0.455 19.448 19.000 -0.011 0.000 0.852 94 A HN 0.423 nan 8.150 nan 0.000 0.454 95 V N 0.256 120.179 119.914 0.014 0.000 2.384 95 V HA 0.357 4.477 4.120 0.000 0.000 0.287 95 V C -1.445 174.651 176.094 0.004 0.000 1.020 95 V CA -0.461 61.887 62.300 0.081 0.000 0.850 95 V CB 0.831 32.683 31.823 0.049 0.000 0.987 95 V HN 0.403 nan 8.190 nan 0.000 0.436 96 Y N 3.239 123.614 120.300 0.126 0.000 2.478 96 Y HA 0.382 4.932 4.550 0.000 0.000 0.329 96 Y C 0.756 176.674 175.900 0.030 0.000 0.967 96 Y CA -0.512 57.635 58.100 0.079 0.000 1.255 96 Y CB 0.820 39.332 38.460 0.087 0.000 1.103 96 Y HN 0.637 nan 8.280 nan 0.000 0.497 97 N N 2.421 121.190 118.700 0.114 0.000 2.492 97 N HA 0.516 5.256 4.740 0.000 0.000 0.262 97 N C -0.611 174.927 175.510 0.046 0.000 1.202 97 N CA 0.030 53.132 53.050 0.087 0.000 0.926 97 N CB 0.670 39.198 38.487 0.069 0.000 1.078 97 N HN 0.667 nan 8.380 nan 0.000 0.454 98 A N 2.019 124.855 122.820 0.028 0.000 2.594 98 A HA 0.672 4.992 4.320 0.000 0.000 0.291 98 A C -1.274 176.260 177.584 -0.084 0.000 1.105 98 A CA -0.622 51.393 52.037 -0.036 0.000 0.694 98 A CB 1.207 20.173 19.000 -0.057 0.000 1.291 98 A HN 0.564 nan 8.150 nan 0.000 0.410 99 I N 1.317 121.809 120.570 -0.130 0.000 2.418 99 I HA 0.415 4.586 4.170 0.000 0.000 0.287 99 I C -0.955 175.102 176.117 -0.101 0.000 1.008 99 I CA -0.892 60.278 61.300 -0.216 0.000 1.104 99 I CB 1.929 39.740 38.000 -0.315 0.000 1.264 99 I HN 0.308 nan 8.210 nan 0.000 0.438 100 V N 6.833 126.703 119.914 -0.074 0.000 2.370 100 V HA 0.345 4.466 4.120 0.000 0.000 0.283 100 V C 0.021 176.043 176.094 -0.120 0.000 1.023 100 V CA -0.729 61.527 62.300 -0.074 0.000 0.857 100 V CB 1.423 33.155 31.823 -0.151 0.000 0.985 100 V HN 0.621 nan 8.190 nan 0.000 0.443 101 K N 3.834 124.154 120.400 -0.133 0.000 2.206 101 K HA 0.745 5.065 4.320 0.000 0.000 0.264 101 K C -0.607 175.828 176.600 -0.274 0.000 0.967 101 K CA -0.536 55.639 56.287 -0.187 0.000 0.844 101 K CB 2.204 34.625 32.500 -0.132 0.000 1.099 101 K HN 0.623 nan 8.250 nan 0.000 0.441 102 V N -0.410 119.266 119.914 -0.397 0.000 3.046 102 V HA 0.822 4.942 4.120 0.000 0.000 0.316 102 V C -0.769 175.059 176.094 -0.444 0.000 1.104 102 V CA -0.804 61.113 62.300 -0.638 0.000 1.006 102 V CB 1.887 33.013 31.823 -1.162 0.000 1.058 102 V HN 0.514 nan 8.190 nan 0.000 0.440 103 V N 1.563 121.253 119.914 -0.374 0.000 3.147 103 V HA 0.735 4.855 4.120 0.000 0.000 0.299 103 V C -1.574 174.614 176.094 0.156 0.000 1.302 103 V CA -0.218 62.038 62.300 -0.074 0.000 1.015 103 V CB 2.522 34.304 31.823 -0.069 0.000 1.086 103 V HN 1.049 nan 8.190 nan 0.000 0.437 104 V N 6.061 126.130 119.914 0.257 0.000 2.443 104 V HA 0.498 4.619 4.120 0.000 0.000 0.272 104 V C 1.000 177.195 176.094 0.169 0.000 1.002 104 V CA 0.381 62.831 62.300 0.249 0.000 0.840 104 V CB 0.652 32.638 31.823 0.273 0.000 1.042 104 V HN 1.229 nan 8.190 nan 0.000 0.446 105 A N 3.397 126.286 122.820 0.114 0.000 1.892 105 A HA -0.217 4.103 4.320 0.000 0.000 0.218 105 A C 1.968 179.595 177.584 0.073 0.000 1.188 105 A CA 2.649 54.732 52.037 0.077 0.000 0.631 105 A CB -0.531 18.505 19.000 0.059 0.000 0.822 105 A HN 0.714 nan 8.150 nan 0.000 0.447 106 N N -0.020 118.725 118.700 0.075 0.000 2.132 106 N HA -0.173 4.567 4.740 0.000 0.000 0.191 106 N C 1.282 176.828 175.510 0.060 0.000 1.015 106 N CA 1.899 54.985 53.050 0.060 0.000 0.864 106 N CB -0.474 38.047 38.487 0.057 0.000 1.006 106 N HN 0.788 nan 8.380 nan 0.000 0.430 107 I N -5.305 115.312 120.570 0.080 0.000 3.927 107 I HA 0.449 4.620 4.170 0.000 0.000 0.332 107 I C 0.710 176.887 176.117 0.101 0.000 1.485 107 I CA -0.253 61.093 61.300 0.078 0.000 1.131 107 I CB -0.004 38.037 38.000 0.069 0.000 1.092 107 I HN -0.037 nan 8.210 nan 0.000 0.410 108 G N 2.025 110.881 108.800 0.092 0.000 2.323 108 G HA2 -0.349 3.611 3.960 0.000 0.000 0.292 108 G HA3 -0.349 3.611 3.960 0.000 0.000 0.292 108 G C -0.322 174.643 174.900 0.109 0.000 1.040 108 G CA 0.616 45.761 45.100 0.075 0.000 0.942 108 G HN 0.740 nan 8.290 nan 0.000 0.506 109 Y N -0.030 120.272 120.300 0.005 0.000 2.409 109 Y HA 0.686 5.236 4.550 0.000 0.000 0.339 109 Y C -0.008 175.875 175.900 -0.028 0.000 1.033 109 Y CA -1.123 56.974 58.100 -0.005 0.000 1.094 109 Y CB 1.591 40.062 38.460 0.018 0.000 1.210 109 Y HN 0.253 nan 8.280 nan 0.000 0.456 110 E N 2.989 122.601 120.200 -0.980 0.000 2.308 110 E HA 0.553 4.903 4.350 0.000 0.000 0.275 110 E C -1.225 174.720 176.600 -1.091 0.000 0.890 110 E CA -0.936 54.987 56.400 -0.795 0.000 0.754 110 E CB 2.168 31.635 29.700 -0.388 0.000 1.207 110 E HN 0.908 nan 8.360 nan 0.000 0.426 111 G N 1.216 109.556 108.800 -0.767 0.000 2.658 111 G HA2 0.570 4.530 3.960 0.000 0.000 0.292 111 G HA3 0.570 4.530 3.960 0.000 0.000 0.292 111 G C -1.426 173.202 174.900 -0.453 0.000 1.320 111 G CA -0.342 44.412 45.100 -0.576 0.000 0.933 111 G HN 0.336 nan 8.290 nan 0.000 0.476 112 Q N -0.496 119.000 119.800 -0.506 0.000 2.284 112 Q HA 0.543 4.883 4.340 0.000 0.000 0.269 112 Q C -2.141 173.591 176.000 -0.447 0.000 1.026 112 Q CA -0.706 54.878 55.803 -0.365 0.000 0.831 112 Q CB 2.304 30.917 28.738 -0.207 0.000 1.322 112 Q HN 0.555 nan 8.270 nan 0.000 0.419 113 Y N 1.335 121.580 120.300 -0.092 0.000 2.346 113 Y HA 0.351 4.901 4.550 0.000 0.000 0.332 113 Y C -0.801 175.076 175.900 -0.038 0.000 0.985 113 Y CA -0.738 57.344 58.100 -0.028 0.000 1.112 113 Y CB 1.636 40.054 38.460 -0.069 0.000 1.170 113 Y HN 0.653 nan 8.280 nan 0.000 0.447 114 H N 2.076 121.221 119.070 0.125 0.000 2.620 114 H HA 0.563 5.119 4.556 0.000 0.000 0.313 114 H C -0.148 175.248 175.328 0.114 0.000 1.075 114 H CA -0.449 55.650 56.048 0.086 0.000 1.397 114 H CB 0.751 30.547 29.762 0.056 0.000 1.446 114 H HN 0.502 nan 8.280 nan 0.000 0.493 115 V N 1.282 121.285 119.914 0.148 0.000 3.158 115 V HA 0.669 4.790 4.120 0.000 0.000 0.311 115 V C -0.383 175.806 176.094 0.159 0.000 1.181 115 V CA -1.324 61.070 62.300 0.157 0.000 1.054 115 V CB 2.523 34.425 31.823 0.131 0.000 1.085 115 V HN 0.654 nan 8.190 nan 0.000 0.446 116 R N 1.251 121.870 120.500 0.198 0.000 2.409 116 R HA 0.650 4.990 4.340 0.000 0.000 0.313 116 R C -1.153 175.281 176.300 0.223 0.000 0.953 116 R CA -0.553 55.668 56.100 0.201 0.000 0.849 116 R CB 1.921 32.345 30.300 0.208 0.000 1.171 116 R HN 0.747 nan 8.270 nan 0.000 0.458 117 I N 5.700 126.411 120.570 0.236 0.000 2.282 117 I HA 0.243 4.413 4.170 0.000 0.000 0.290 117 I C 0.004 176.362 176.117 0.401 0.000 1.090 117 I CA -0.255 61.210 61.300 0.274 0.000 1.231 117 I CB 0.499 38.612 38.000 0.189 0.000 1.434 117 I HN 0.407 nan 8.210 nan 0.000 0.487 118 I N 5.495 126.209 120.570 0.241 0.000 2.353 118 I HA 0.166 4.336 4.170 0.000 0.000 0.293 118 I C 0.520 176.649 176.117 0.020 0.000 0.992 118 I CA -0.320 61.059 61.300 0.132 0.000 1.268 118 I CB 1.017 38.919 38.000 -0.163 0.000 1.387 118 I HN 0.563 nan 8.210 nan 0.000 0.478 119 N N 5.263 123.916 118.700 -0.079 0.000 2.415 119 N HA 0.085 4.825 4.740 0.000 0.000 0.246 119 N C 0.632 175.955 175.510 -0.312 0.000 1.078 119 N CA -0.376 52.325 53.050 -0.582 0.000 0.942 119 N CB 0.637 38.877 38.487 -0.410 0.000 1.140 119 N HN 0.602 nan 8.380 nan 0.000 0.501 120 Q N 1.428 121.041 119.800 -0.312 0.000 2.437 120 Q HA -0.099 4.241 4.340 0.000 0.000 0.210 120 Q C 0.204 176.125 176.000 -0.132 0.000 0.972 120 Q CA 0.776 56.462 55.803 -0.195 0.000 0.903 120 Q CB 0.305 28.938 28.738 -0.175 0.000 0.967 120 Q HN 0.660 nan 8.270 nan 0.000 0.486 121 D N -0.373 119.956 120.400 -0.118 0.000 2.349 121 D HA 0.020 4.660 4.640 0.000 0.000 0.215 121 D C 0.045 176.318 176.300 -0.045 0.000 1.016 121 D CA 0.358 54.327 54.000 -0.052 0.000 0.870 121 D CB 0.462 41.264 40.800 0.004 0.000 0.917 121 D HN 0.108 nan 8.370 nan 0.000 0.524 122 I N 2.207 122.740 120.570 -0.061 0.000 2.365 122 I HA 0.083 4.254 4.170 0.000 0.000 0.291 122 I C 0.731 176.826 176.117 -0.037 0.000 1.004 122 I CA -0.850 60.428 61.300 -0.037 0.000 1.311 122 I CB 0.449 38.432 38.000 -0.028 0.000 1.401 122 I HN 0.008 nan 8.210 nan 0.000 0.491 123 N N 3.548 122.232 118.700 -0.026 0.000 2.395 123 N HA 0.077 4.817 4.740 0.000 0.000 0.246 123 N C 0.335 175.832 175.510 -0.022 0.000 1.246 123 N CA -0.517 52.520 53.050 -0.023 0.000 0.879 123 N CB 0.551 39.028 38.487 -0.017 0.000 1.098 123 N HN 0.691 nan 8.380 nan 0.000 0.444 124 T N 0.000 114.543 114.554 -0.018 0.000 3.816 124 T HA 0.000 4.350 4.350 0.000 0.000 0.228 124 T CA 0.000 62.093 62.100 -0.012 0.000 1.349 124 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 124 T HN 0.000 nan 8.240 nan 0.000 0.658