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 1yj1_1_A DATA FIRST_RESID 1 DATA SEQUENCE LQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEXIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV L 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 L HA 0.000 nan 4.340 nan 0.000 0.000 1 L C 0.000 176.793 176.870 -0.128 0.000 0.000 1 L CA 0.000 54.786 54.840 -0.089 0.000 0.000 1 L CB 0.000 42.005 42.059 -0.089 0.000 0.000 2 Q N 4.838 124.537 119.800 -0.168 0.000 2.257 2 Q HA 0.723 5.064 4.340 0.002 0.000 0.255 2 Q C -1.046 174.709 176.000 -0.409 0.000 0.920 2 Q CA -0.576 55.065 55.803 -0.270 0.000 0.927 2 Q CB 1.636 30.214 28.738 -0.268 0.000 1.229 2 Q HN 0.595 nan 8.270 nan 0.000 0.433 3 I N -0.650 119.639 120.570 -0.469 0.000 3.002 3 I HA 0.632 4.804 4.170 0.002 0.000 0.310 3 I C -1.310 174.415 176.117 -0.655 0.000 1.087 3 I CA -1.253 59.750 61.300 -0.496 0.000 1.017 3 I CB 1.794 39.644 38.000 -0.251 0.000 1.226 3 I HN 0.425 nan 8.210 nan 0.000 0.443 4 F N 2.274 122.197 119.950 -0.044 0.000 2.492 4 F HA 0.731 5.260 4.527 0.002 0.000 0.327 4 F C -0.242 175.511 175.800 -0.078 0.000 1.079 4 F CA -1.050 56.918 58.000 -0.052 0.000 0.967 4 F CB 2.172 41.144 39.000 -0.047 0.000 1.169 4 F HN 0.105 nan 8.300 nan 0.000 0.472 5 V N 2.326 122.302 119.914 0.103 0.000 2.531 5 V HA 0.373 4.494 4.120 0.002 0.000 0.301 5 V C -0.593 175.482 176.094 -0.031 0.000 1.034 5 V CA -1.222 61.077 62.300 -0.001 0.000 0.865 5 V CB 1.896 33.714 31.823 -0.008 0.000 0.995 5 V HN 0.627 nan 8.190 nan 0.000 0.424 6 K N 2.785 123.103 120.400 -0.138 0.000 2.213 6 K HA 0.536 4.857 4.320 0.002 0.000 0.270 6 K C 0.486 177.069 176.600 -0.029 0.000 1.002 6 K CA -0.363 55.858 56.287 -0.110 0.000 0.868 6 K CB 1.651 34.021 32.500 -0.216 0.000 1.093 6 K HN 0.924 nan 8.250 nan 0.000 0.454 7 T N -0.408 114.148 114.554 0.003 0.000 2.732 7 T HA 0.132 4.484 4.350 0.002 0.000 0.287 7 T C 1.346 176.071 174.700 0.042 0.000 0.993 7 T CA -0.488 61.625 62.100 0.021 0.000 0.966 7 T CB 0.384 69.261 68.868 0.016 0.000 1.047 7 T HN 0.483 nan 8.240 nan 0.000 0.527 8 L N 0.768 122.014 121.223 0.038 0.000 2.456 8 L HA 0.031 4.372 4.340 0.002 0.000 0.224 8 L C 2.704 179.594 176.870 0.032 0.000 1.148 8 L CA 1.315 56.179 54.840 0.040 0.000 0.825 8 L CB -0.536 41.540 42.059 0.029 0.000 0.937 8 L HN 1.016 nan 8.230 nan 0.000 0.450 9 T N -4.997 109.572 114.554 0.026 0.000 3.086 9 T HA 0.253 4.605 4.350 0.002 0.000 0.250 9 T C 1.421 176.134 174.700 0.022 0.000 1.074 9 T CA 0.412 62.524 62.100 0.020 0.000 0.988 9 T CB 0.691 69.567 68.868 0.013 0.000 0.988 9 T HN 0.375 nan 8.240 nan 0.000 0.530 10 G N 1.562 110.380 108.800 0.030 0.000 2.176 10 G HA2 -0.271 3.690 3.960 0.002 0.000 0.253 10 G HA3 -0.271 3.690 3.960 0.002 0.000 0.253 10 G C -0.008 174.896 174.900 0.007 0.000 0.979 10 G CA 0.124 45.240 45.100 0.027 0.000 0.641 10 G HN 0.811 nan 8.290 nan 0.000 0.530 11 K N 1.352 121.755 120.400 0.006 0.000 2.451 11 K HA 0.350 4.671 4.320 0.002 0.000 0.280 11 K C -0.046 176.552 176.600 -0.004 0.000 1.020 11 K CA 0.544 56.831 56.287 0.000 0.000 1.008 11 K CB 0.120 32.623 32.500 0.005 0.000 0.917 11 K HN 0.091 nan 8.250 nan 0.000 0.478 12 T N 5.645 120.194 114.554 -0.008 0.000 2.743 12 T HA 0.316 4.667 4.350 0.002 0.000 0.293 12 T C 0.134 174.861 174.700 0.045 0.000 0.945 12 T CA -0.430 61.672 62.100 0.002 0.000 1.030 12 T CB 0.210 69.053 68.868 -0.042 0.000 0.912 12 T HN 0.411 nan 8.240 nan 0.000 0.483 13 I N 3.015 123.625 120.570 0.067 0.000 2.385 13 I HA 0.302 4.474 4.170 0.002 0.000 0.294 13 I C 0.508 176.706 176.117 0.134 0.000 0.988 13 I CA -0.572 60.771 61.300 0.071 0.000 1.265 13 I CB 1.451 39.471 38.000 0.033 0.000 1.388 13 I HN 0.471 nan 8.210 nan 0.000 0.480 14 T N 7.202 121.825 114.554 0.116 0.000 2.779 14 T HA 0.633 4.984 4.350 0.002 0.000 0.280 14 T C -0.270 174.412 174.700 -0.030 0.000 0.987 14 T CA -0.493 61.656 62.100 0.081 0.000 0.966 14 T CB 0.900 69.856 68.868 0.147 0.000 0.933 14 T HN 0.273 nan 8.240 nan 0.000 0.442 15 L N 2.316 123.472 121.223 -0.112 0.000 2.354 15 L HA 0.663 5.004 4.340 0.002 0.000 0.269 15 L C -0.193 176.602 176.870 -0.125 0.000 1.005 15 L CA -1.151 53.632 54.840 -0.096 0.000 0.819 15 L CB 2.148 44.157 42.059 -0.084 0.000 1.311 15 L HN 0.463 nan 8.230 nan 0.000 0.423 16 E N 2.023 122.171 120.200 -0.087 0.000 2.133 16 E HA 0.567 4.919 4.350 0.002 0.000 0.274 16 E C -1.094 175.463 176.600 -0.071 0.000 0.930 16 E CA -0.491 55.859 56.400 -0.084 0.000 0.770 16 E CB 1.592 31.257 29.700 -0.060 0.000 1.104 16 E HN 0.379 nan 8.360 nan 0.000 0.403 17 V N 0.298 120.166 119.914 -0.078 0.000 3.167 17 V HA 0.661 4.783 4.120 0.002 0.000 0.310 17 V C -0.448 175.612 176.094 -0.057 0.000 1.207 17 V CA -0.964 61.297 62.300 -0.065 0.000 1.059 17 V CB 1.920 33.698 31.823 -0.074 0.000 1.079 17 V HN 0.637 nan 8.190 nan 0.000 0.446 18 E N 1.403 121.575 120.200 -0.046 0.000 2.212 18 E HA 0.444 4.796 4.350 0.002 0.000 0.270 18 E C -2.053 174.522 176.600 -0.042 0.000 0.956 18 E CA -1.962 54.414 56.400 -0.040 0.000 0.825 18 E CB 2.187 31.869 29.700 -0.030 0.000 1.167 18 E HN 0.594 nan 8.360 nan 0.000 0.400 19 P HA -0.089 nan 4.420 nan 0.000 0.220 19 P C 0.603 177.883 177.300 -0.032 0.000 1.148 19 P CA 1.092 64.168 63.100 -0.041 0.000 0.803 19 P CB 0.307 31.986 31.700 -0.035 0.000 0.782 20 S N -1.064 114.620 115.700 -0.027 0.000 2.572 20 S HA 0.067 4.538 4.470 0.002 0.000 0.228 20 S C 0.505 175.096 174.600 -0.016 0.000 0.963 20 S CA -0.290 57.897 58.200 -0.021 0.000 0.939 20 S CB -0.550 62.637 63.200 -0.021 0.000 0.804 20 S HN 0.153 nan 8.310 nan 0.000 0.480 21 D N 3.905 124.294 120.400 -0.018 0.000 2.525 21 D HA 0.019 4.661 4.640 0.002 0.000 0.235 21 D C 0.786 177.086 176.300 0.001 0.000 1.137 21 D CA 0.756 54.748 54.000 -0.013 0.000 0.868 21 D CB 0.885 41.672 40.800 -0.022 0.000 1.180 21 D HN 0.329 nan 8.370 nan 0.000 0.465 22 T N -0.270 114.288 114.554 0.007 0.000 2.828 22 T HA 0.142 4.494 4.350 0.002 0.000 0.290 22 T C 1.871 176.588 174.700 0.029 0.000 1.019 22 T CA -0.943 61.172 62.100 0.025 0.000 1.031 22 T CB 0.854 69.734 68.868 0.020 0.000 1.001 22 T HN 0.153 nan 8.240 nan 0.000 0.531 23 I N 0.318 120.920 120.570 0.053 0.000 2.361 23 I HA -0.073 4.098 4.170 0.002 0.000 0.251 23 I C 2.498 178.626 176.117 0.018 0.000 1.133 23 I CA 1.286 62.607 61.300 0.035 0.000 1.413 23 I CB -1.545 36.489 38.000 0.056 0.000 1.073 23 I HN 0.798 nan 8.210 nan 0.000 0.424 24 E N 1.586 121.799 120.200 0.021 0.000 2.077 24 E HA -0.202 4.149 4.350 0.002 0.000 0.193 24 E C 1.905 178.508 176.600 0.005 0.000 0.989 24 E CA 1.396 57.803 56.400 0.013 0.000 0.800 24 E CB -0.089 29.619 29.700 0.013 0.000 0.746 24 E HN 0.358 nan 8.360 nan 0.000 0.452 25 N N -0.428 118.274 118.700 0.003 0.000 2.166 25 N HA -0.128 4.613 4.740 0.002 0.000 0.186 25 N C 1.761 177.266 175.510 -0.010 0.000 1.019 25 N CA 1.273 54.321 53.050 -0.004 0.000 0.856 25 N CB -0.373 38.110 38.487 -0.007 0.000 0.993 25 N HN 0.076 nan 8.380 nan 0.000 0.426 26 V N 1.401 121.309 119.914 -0.011 0.000 2.358 26 V HA -0.172 3.949 4.120 0.002 0.000 0.246 26 V C 2.147 178.232 176.094 -0.014 0.000 1.047 26 V CA 1.395 63.684 62.300 -0.019 0.000 1.035 26 V CB -0.336 31.471 31.823 -0.026 0.000 0.658 26 V HN 0.302 nan 8.190 nan 0.000 0.452 27 K N 0.241 120.637 120.400 -0.007 0.000 2.103 27 K HA -0.156 4.165 4.320 0.002 0.000 0.207 27 K C 2.285 178.882 176.600 -0.004 0.000 1.048 27 K CA 1.500 57.785 56.287 -0.004 0.000 0.930 27 K CB -0.392 32.108 32.500 0.001 0.000 0.716 27 K HN 0.484 nan 8.250 nan 0.000 0.444 28 A N 1.741 124.559 122.820 -0.004 0.000 1.930 28 A HA -0.185 4.136 4.320 0.002 0.000 0.217 28 A C 1.865 179.445 177.584 -0.006 0.000 1.175 28 A CA 1.456 53.491 52.037 -0.004 0.000 0.627 28 A CB -0.230 18.768 19.000 -0.004 0.000 0.815 28 A HN 0.197 nan 8.150 nan 0.000 0.443 29 K N -0.400 119.994 120.400 -0.010 0.000 2.057 29 K HA -0.013 4.309 4.320 0.002 0.000 0.206 29 K C 1.749 178.344 176.600 -0.010 0.000 1.050 29 K CA 1.458 57.737 56.287 -0.013 0.000 0.935 29 K CB -0.338 32.150 32.500 -0.020 0.000 0.715 29 K HN 0.521 nan 8.250 nan 0.000 0.439 30 I N 1.244 121.809 120.570 -0.009 0.000 2.226 30 I HA -0.314 3.857 4.170 0.002 0.000 0.245 30 I C 2.833 178.950 176.117 -0.001 0.000 1.100 30 I CA 1.253 62.550 61.300 -0.004 0.000 1.374 30 I CB -0.260 37.738 38.000 -0.004 0.000 1.057 30 I HN 0.294 nan 8.210 nan 0.000 0.413 31 Q N 0.936 120.735 119.800 -0.001 0.000 2.061 31 Q HA -0.260 4.081 4.340 0.002 0.000 0.204 31 Q C 1.683 177.683 176.000 -0.000 0.000 0.984 31 Q CA 2.013 57.816 55.803 0.000 0.000 0.846 31 Q CB 0.038 28.776 28.738 0.000 0.000 0.902 31 Q HN 0.444 nan 8.270 nan 0.000 0.421 32 D N 0.138 120.537 120.400 -0.002 0.000 2.144 32 D HA -0.132 4.509 4.640 0.002 0.000 0.199 32 D C 1.777 178.077 176.300 -0.000 0.000 0.984 32 D CA 0.939 54.938 54.000 -0.002 0.000 0.834 32 D CB 0.004 40.802 40.800 -0.003 0.000 0.955 32 D HN 0.171 nan 8.370 nan 0.000 0.465 33 K N 0.162 120.562 120.400 -0.000 0.000 2.103 33 K HA 0.012 4.333 4.320 0.002 0.000 0.204 33 K C 0.893 177.496 176.600 0.004 0.000 1.052 33 K CA 0.807 57.095 56.287 0.002 0.000 0.945 33 K CB 0.343 32.845 32.500 0.003 0.000 0.722 33 K HN 0.214 nan 8.250 nan 0.000 0.443 37 P HA 0.176 nan 4.420 nan 0.000 0.267 37 P C -2.104 175.198 177.300 0.005 0.000 1.205 37 P CA -1.038 62.065 63.100 0.004 0.000 0.765 37 P CB 0.348 32.050 31.700 0.004 0.000 0.828 38 P HA -0.216 nan 4.420 nan 0.000 0.217 38 P C 0.881 178.185 177.300 0.006 0.000 1.148 38 P CA 1.532 64.635 63.100 0.005 0.000 0.828 38 P CB -0.158 31.544 31.700 0.004 0.000 0.783 39 D N -1.685 118.719 120.400 0.006 0.000 2.363 39 D HA -0.136 4.506 4.640 0.002 0.000 0.220 39 D C 1.427 177.731 176.300 0.007 0.000 0.994 39 D CA 0.927 54.931 54.000 0.007 0.000 0.890 39 D CB -0.748 40.056 40.800 0.007 0.000 0.906 39 D HN 0.132 nan 8.370 nan 0.000 0.530 40 Q N -0.188 119.617 119.800 0.007 0.000 2.356 40 Q HA 0.138 4.479 4.340 0.002 0.000 0.205 40 Q C 0.148 176.153 176.000 0.009 0.000 0.901 40 Q CA 0.159 55.967 55.803 0.008 0.000 0.938 40 Q CB 0.420 29.163 28.738 0.007 0.000 1.081 40 Q HN 0.549 nan 8.270 nan 0.000 0.517 41 Q N 1.143 120.948 119.800 0.008 0.000 2.279 41 Q HA 0.340 4.681 4.340 0.002 0.000 0.256 41 Q C -0.371 175.635 176.000 0.009 0.000 0.937 41 Q CA 0.000 55.809 55.803 0.009 0.000 0.933 41 Q CB 1.293 30.035 28.738 0.007 0.000 1.189 41 Q HN -0.042 nan 8.270 nan 0.000 0.417 42 R N 3.505 124.012 120.500 0.012 0.000 2.409 42 R HA 0.438 4.779 4.340 0.002 0.000 0.313 42 R C -1.501 174.808 176.300 0.014 0.000 0.953 42 R CA -0.364 55.742 56.100 0.011 0.000 0.849 42 R CB 0.668 30.975 30.300 0.012 0.000 1.171 42 R HN 0.577 nan 8.270 nan 0.000 0.458 43 L N 5.356 126.581 121.223 0.003 0.000 2.325 43 L HA 0.570 4.911 4.340 0.002 0.000 0.278 43 L C -0.548 176.323 176.870 0.002 0.000 1.023 43 L CA -1.024 53.821 54.840 0.008 0.000 0.811 43 L CB 1.813 43.863 42.059 -0.015 0.000 1.249 43 L HN 0.490 nan 8.230 nan 0.000 0.431 44 I N 2.785 123.388 120.570 0.054 0.000 2.545 44 I HA 0.375 4.547 4.170 0.002 0.000 0.292 44 I C -0.910 175.302 176.117 0.158 0.000 1.040 44 I CA -0.499 60.836 61.300 0.058 0.000 1.068 44 I CB 1.795 39.824 38.000 0.048 0.000 1.251 44 I HN 0.345 nan 8.210 nan 0.000 0.424 45 F N 5.540 125.458 119.950 -0.053 0.000 2.507 45 F HA 0.688 5.215 4.527 0.001 0.000 0.328 45 F C 0.685 176.490 175.800 0.009 0.000 1.136 45 F CA -0.623 57.374 58.000 -0.003 0.000 0.930 45 F CB 1.598 40.570 39.000 -0.047 0.000 1.166 45 F HN 0.750 nan 8.300 nan 0.000 0.436 46 A N 4.024 126.487 122.820 -0.595 0.000 2.791 46 A HA 0.133 4.454 4.320 0.002 0.000 0.292 46 A C 1.615 179.042 177.584 -0.261 0.000 1.487 46 A CA 1.414 53.112 52.037 -0.564 0.000 0.760 46 A CB -2.226 16.215 19.000 -0.931 0.000 1.031 46 A HN 2.740 nan 8.150 nan 0.000 0.503 47 G N -1.900 106.807 108.800 -0.154 0.000 2.155 47 G HA2 -0.293 3.668 3.960 0.002 0.000 0.257 47 G HA3 -0.293 3.668 3.960 0.002 0.000 0.257 47 G C 0.019 174.889 174.900 -0.050 0.000 0.983 47 G CA 1.128 46.175 45.100 -0.090 0.000 0.676 47 G HN 1.257 nan 8.290 nan 0.000 0.528 48 K N 0.311 120.688 120.400 -0.039 0.000 2.235 48 K HA 0.424 4.745 4.320 0.002 0.000 0.266 48 K C 0.242 176.821 176.600 -0.034 0.000 0.980 48 K CA -0.606 55.681 56.287 0.001 0.000 0.849 48 K CB 1.667 34.205 32.500 0.064 0.000 1.098 48 K HN 0.289 nan 8.250 nan 0.000 0.445 49 Q N 3.805 123.592 119.800 -0.021 0.000 2.297 49 Q HA 0.135 4.476 4.340 0.002 0.000 0.267 49 Q C -0.863 175.074 176.000 -0.105 0.000 1.006 49 Q CA -0.189 55.590 55.803 -0.039 0.000 0.896 49 Q CB 0.505 29.243 28.738 0.000 0.000 1.186 49 Q HN 0.471 nan 8.270 nan 0.000 0.392 50 L N 3.900 125.006 121.223 -0.196 0.000 2.312 50 L HA 0.363 4.705 4.340 0.002 0.000 0.281 50 L C -0.023 176.820 176.870 -0.045 0.000 1.070 50 L CA -0.335 54.304 54.840 -0.335 0.000 0.805 50 L CB 1.140 42.958 42.059 -0.401 0.000 1.174 50 L HN 0.625 nan 8.230 nan 0.000 0.434 51 E N 1.263 121.537 120.200 0.124 0.000 2.191 51 E HA 0.101 4.452 4.350 0.002 0.000 0.278 51 E C -0.295 176.375 176.600 0.117 0.000 0.972 51 E CA -0.661 55.816 56.400 0.130 0.000 0.804 51 E CB 1.775 31.573 29.700 0.164 0.000 1.110 51 E HN 0.529 nan 8.360 nan 0.000 0.394 52 D N 2.188 122.629 120.400 0.068 0.000 2.133 52 D HA -0.157 4.484 4.640 0.002 0.000 0.195 52 D C 1.727 178.060 176.300 0.056 0.000 0.997 52 D CA 1.452 55.483 54.000 0.051 0.000 0.840 52 D CB -0.064 40.755 40.800 0.032 0.000 0.947 52 D HN 0.653 nan 8.370 nan 0.000 0.452 53 G N -0.698 108.136 108.800 0.056 0.000 2.985 53 G HA2 -0.054 3.907 3.960 0.002 0.000 0.209 53 G HA3 -0.054 3.907 3.960 0.002 0.000 0.209 53 G C 0.797 175.722 174.900 0.042 0.000 1.165 53 G CA -0.166 44.958 45.100 0.040 0.000 0.776 53 G HN -0.007 nan 8.290 nan 0.000 0.541 54 R N 0.266 120.813 120.500 0.078 0.000 2.607 54 R HA 0.468 4.809 4.340 0.002 0.000 0.261 54 R C 0.333 176.681 176.300 0.081 0.000 1.051 54 R CA -0.157 55.975 56.100 0.054 0.000 1.110 54 R CB 0.709 31.050 30.300 0.067 0.000 1.158 54 R HN 0.214 nan 8.270 nan 0.000 0.543 55 T N -2.433 112.129 114.554 0.014 0.000 2.944 55 T HA 0.320 4.672 4.350 0.002 0.000 0.284 55 T C 1.799 176.555 174.700 0.093 0.000 1.010 55 T CA -0.846 61.274 62.100 0.034 0.000 1.025 55 T CB 0.823 69.682 68.868 -0.015 0.000 1.079 55 T HN 0.421 nan 8.240 nan 0.000 0.516 56 L N 1.308 122.576 121.223 0.075 0.000 2.043 56 L HA -0.138 4.203 4.340 0.002 0.000 0.212 56 L C 3.133 180.022 176.870 0.033 0.000 1.075 56 L CA 1.852 56.731 54.840 0.066 0.000 0.752 56 L CB -0.884 41.156 42.059 -0.032 0.000 0.891 56 L HN 0.942 nan 8.230 nan 0.000 0.432 57 S N -1.320 114.372 115.700 -0.014 0.000 2.419 57 S HA -0.182 4.290 4.470 0.002 0.000 0.233 57 S C 1.536 176.100 174.600 -0.061 0.000 1.016 57 S CA 1.137 59.318 58.200 -0.032 0.000 0.974 57 S CB -0.425 62.754 63.200 -0.035 0.000 0.786 57 S HN 0.375 nan 8.310 nan 0.000 0.492 58 D N 0.896 121.214 120.400 -0.137 0.000 2.218 58 D HA -0.060 4.581 4.640 0.002 0.000 0.204 58 D C 0.810 176.889 176.300 -0.370 0.000 0.976 58 D CA 1.104 54.922 54.000 -0.303 0.000 0.853 58 D CB -0.267 40.230 40.800 -0.505 0.000 0.939 58 D HN 0.660 nan 8.370 nan 0.000 0.481 59 Y N -0.133 120.178 120.300 0.019 0.000 2.485 59 Y HA 0.199 4.750 4.550 0.001 0.000 0.260 59 Y C 0.597 176.558 175.900 0.102 0.000 1.173 59 Y CA -0.375 57.770 58.100 0.075 0.000 1.252 59 Y CB -0.073 38.434 38.460 0.080 0.000 1.123 59 Y HN -0.145 nan 8.280 nan 0.000 0.524 60 N N 1.217 119.997 118.700 0.134 0.000 2.735 60 N HA -0.224 4.517 4.740 0.002 0.000 0.248 60 N C -0.635 174.909 175.510 0.056 0.000 1.083 60 N CA 0.196 53.313 53.050 0.111 0.000 0.703 60 N CB -0.964 37.616 38.487 0.154 0.000 1.005 60 N HN 0.323 nan 8.380 nan 0.000 0.550 61 I N 1.501 121.991 120.570 -0.132 0.000 2.471 61 I HA 0.016 4.188 4.170 0.002 0.000 0.286 61 I C 0.925 176.926 176.117 -0.194 0.000 1.079 61 I CA 0.274 61.319 61.300 -0.425 0.000 1.398 61 I CB 0.967 38.618 38.000 -0.581 0.000 1.403 61 I HN 0.171 nan 8.210 nan 0.000 0.530 62 Q N 6.258 125.973 119.800 -0.141 0.000 2.668 62 Q HA 0.431 4.772 4.340 0.002 0.000 0.298 62 Q C -1.015 174.949 176.000 -0.060 0.000 1.071 62 Q CA -1.347 54.420 55.803 -0.059 0.000 0.789 62 Q CB 1.110 29.851 28.738 0.004 0.000 1.497 62 Q HN 0.504 nan 8.270 nan 0.000 0.460 63 K N 0.666 121.042 120.400 -0.040 0.000 2.511 63 K HA -0.135 4.186 4.320 0.002 0.000 0.277 63 K C -0.575 176.017 176.600 -0.013 0.000 1.025 63 K CA 1.029 57.289 56.287 -0.044 0.000 1.112 63 K CB -0.031 32.457 32.500 -0.021 0.000 0.859 63 K HN 0.772 nan 8.250 nan 0.000 0.485 64 E N -0.046 120.116 120.200 -0.064 0.000 3.170 64 E HA -0.205 4.147 4.350 0.002 0.000 0.284 64 E C -0.724 175.981 176.600 0.174 0.000 0.967 64 E CA 0.876 57.307 56.400 0.051 0.000 0.919 64 E CB -1.450 28.390 29.700 0.233 0.000 1.469 64 E HN 0.783 nan 8.360 nan 0.000 0.444 65 S N 0.575 116.319 115.700 0.074 0.000 2.566 65 S HA 0.146 4.617 4.470 0.002 0.000 0.280 65 S C 0.380 175.102 174.600 0.204 0.000 1.343 65 S CA 0.349 58.642 58.200 0.155 0.000 1.036 65 S CB 1.041 64.192 63.200 -0.083 0.000 0.866 65 S HN 0.165 nan 8.310 nan 0.000 0.526 66 T N 3.551 118.289 114.554 0.307 0.000 2.786 66 T HA 0.465 4.817 4.350 0.002 0.000 0.283 66 T C -0.289 174.544 174.700 0.222 0.000 0.992 66 T CA -0.515 61.723 62.100 0.230 0.000 0.954 66 T CB 0.326 69.293 68.868 0.164 0.000 0.934 66 T HN 0.331 nan 8.240 nan 0.000 0.440 67 L N 3.497 124.767 121.223 0.079 0.000 2.360 67 L HA 0.556 4.897 4.340 0.002 0.000 0.271 67 L C 0.246 177.045 176.870 -0.118 0.000 1.057 67 L CA -1.074 53.817 54.840 0.085 0.000 0.803 67 L CB 0.912 42.989 42.059 0.029 0.000 1.207 67 L HN 0.532 nan 8.230 nan 0.000 0.445 68 H N 2.741 121.856 119.070 0.075 0.000 2.489 68 H HA 0.414 4.971 4.556 0.002 0.000 0.343 68 H C -0.629 174.715 175.328 0.026 0.000 1.086 68 H CA -0.666 55.409 56.048 0.044 0.000 1.198 68 H CB 2.453 32.234 29.762 0.031 0.000 1.490 68 H HN 0.365 nan 8.280 nan 0.000 0.504 69 L N 3.703 124.988 121.223 0.102 0.000 2.331 69 L HA 0.242 4.583 4.340 0.002 0.000 0.278 69 L C 0.413 177.331 176.870 0.080 0.000 1.106 69 L CA -0.386 54.496 54.840 0.069 0.000 0.824 69 L CB 0.774 42.856 42.059 0.039 0.000 1.142 69 L HN 0.347 nan 8.230 nan 0.000 0.443 70 V N 1.267 121.214 119.914 0.054 0.000 3.160 70 V HA 0.547 4.668 4.120 0.002 0.000 0.310 70 V C -0.044 176.064 176.094 0.023 0.000 1.181 70 V CA -1.175 61.148 62.300 0.038 0.000 1.047 70 V CB 1.728 33.568 31.823 0.028 0.000 1.068 70 V HN 0.570 nan 8.190 nan 0.000 0.441 71 L N 0.000 121.232 121.223 0.015 0.000 0.000 71 L HA 0.000 4.341 4.340 0.002 0.000 0.000 71 L CA 0.000 54.846 54.840 0.011 0.000 0.000 71 L CB 0.000 42.063 42.059 0.007 0.000 0.000 71 L HN 0.000 nan 8.230 nan 0.000 0.000