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 1wnr_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIKPLGDRVV VKRIXXXXXX XXXXXXXXXX XXXPQKGKVI AVGTGRVLEN DATA SEQUENCE GQRVPLEVKE GDIVVFAKYG GTEIEIDGEE YVILSERDLL AVLQ 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.250 176.300 -0.084 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.074 0.000 0.988 1 M CB 0.000 32.538 32.600 -0.104 0.000 1.302 2 I N 2.697 123.195 120.570 -0.119 0.000 2.353 2 I HA 0.314 4.484 4.170 0.000 0.000 0.293 2 I C -0.502 175.562 176.117 -0.088 0.000 0.992 2 I CA -0.326 60.907 61.300 -0.111 0.000 1.268 2 I CB 1.437 39.342 38.000 -0.159 0.000 1.387 2 I HN 0.313 nan 8.210 nan 0.000 0.478 3 K N 8.330 128.691 120.400 -0.064 0.000 2.449 3 K HA 0.457 4.777 4.320 0.000 0.000 0.257 3 K C -2.569 174.003 176.600 -0.046 0.000 0.989 3 K CA -1.596 54.660 56.287 -0.052 0.000 0.916 3 K CB 1.290 33.766 32.500 -0.040 0.000 1.136 3 K HN 0.218 nan 8.250 nan 0.000 0.439 4 P HA 0.044 nan 4.420 nan 0.000 0.268 4 P C -0.890 176.391 177.300 -0.032 0.000 1.205 4 P CA -0.121 62.953 63.100 -0.042 0.000 0.771 4 P CB 0.587 32.260 31.700 -0.046 0.000 0.858 5 L N 2.450 123.656 121.223 -0.027 0.000 2.289 5 L HA 0.508 4.848 4.340 0.000 0.000 0.285 5 L C 1.402 178.261 176.870 -0.019 0.000 1.049 5 L CA 0.100 54.928 54.840 -0.021 0.000 0.804 5 L CB 0.695 42.743 42.059 -0.018 0.000 1.195 5 L HN 0.756 nan 8.230 nan 0.000 0.428 6 G N 3.134 111.925 108.800 -0.016 0.000 2.556 6 G HA2 -0.393 3.567 3.960 0.000 0.000 0.283 6 G HA3 -0.393 3.567 3.960 0.000 0.000 0.283 6 G C 0.215 175.106 174.900 -0.015 0.000 1.177 6 G CA 0.473 45.565 45.100 -0.014 0.000 0.978 6 G HN 0.783 nan 8.290 nan 0.000 0.554 7 D N 1.666 122.058 120.400 -0.013 0.000 3.008 7 D HA 0.422 5.062 4.640 0.000 0.000 0.242 7 D C 0.992 177.281 176.300 -0.019 0.000 1.222 7 D CA 0.370 54.362 54.000 -0.013 0.000 0.883 7 D CB -0.226 40.568 40.800 -0.009 0.000 1.110 7 D HN 0.489 nan 8.370 nan 0.000 0.455 8 R N -0.838 119.648 120.500 -0.024 0.000 2.888 8 R HA 0.711 5.051 4.340 0.000 0.000 0.264 8 R C -1.050 175.225 176.300 -0.042 0.000 1.045 8 R CA -1.168 54.911 56.100 -0.034 0.000 0.962 8 R CB 2.092 32.371 30.300 -0.034 0.000 1.210 8 R HN 0.016 nan 8.270 nan 0.000 0.479 9 V N -2.066 117.814 119.914 -0.057 0.000 3.159 9 V HA 0.736 4.856 4.120 0.000 0.000 0.308 9 V C -1.068 174.980 176.094 -0.077 0.000 1.190 9 V CA -0.829 61.434 62.300 -0.062 0.000 1.037 9 V CB 2.212 33.998 31.823 -0.062 0.000 1.060 9 V HN 0.396 nan 8.190 nan 0.000 0.437 10 V N 2.308 122.181 119.914 -0.069 0.000 2.495 10 V HA 0.807 4.927 4.120 0.000 0.000 0.298 10 V C -0.116 175.959 176.094 -0.033 0.000 1.031 10 V CA -0.148 62.114 62.300 -0.064 0.000 0.871 10 V CB 1.508 33.274 31.823 -0.095 0.000 0.988 10 V HN 1.356 nan 8.190 nan 0.000 0.432 11 V N 1.896 121.806 119.914 -0.006 0.000 2.789 11 V HA 0.775 4.895 4.120 0.000 0.000 0.311 11 V C -0.670 175.526 176.094 0.170 0.000 1.073 11 V CA -1.184 61.140 62.300 0.040 0.000 0.921 11 V CB 1.904 33.684 31.823 -0.070 0.000 1.009 11 V HN 0.781 nan 8.190 nan 0.000 0.426 12 K N 4.012 124.536 120.400 0.207 0.000 2.312 12 K HA 0.426 4.746 4.320 0.000 0.000 0.287 12 K C 0.240 176.880 176.600 0.067 0.000 1.062 12 K CA -0.159 56.204 56.287 0.127 0.000 0.934 12 K CB 0.824 33.400 32.500 0.126 0.000 1.027 12 K HN 0.931 nan 8.250 nan 0.000 0.478 13 R N 3.590 124.110 120.500 0.033 0.000 2.863 13 R HA 0.250 4.590 4.340 0.000 0.000 0.273 13 R C -0.127 176.200 176.300 0.045 0.000 1.057 13 R CA 0.036 56.194 56.100 0.098 0.000 1.191 13 R CB 0.377 30.732 30.300 0.091 0.000 1.104 13 R HN 0.717 nan 8.270 nan 0.000 0.519 35 Q N 1.304 120.746 119.800 -0.598 0.000 2.306 35 Q HA 0.568 4.908 4.340 0.000 0.000 0.265 35 Q C -0.694 174.940 176.000 -0.611 0.000 1.022 35 Q CA -0.614 54.712 55.803 -0.796 0.000 0.853 35 Q CB 3.031 30.805 28.738 -1.606 0.000 1.327 35 Q HN 0.356 nan 8.270 nan 0.000 0.449 36 K N 0.248 120.488 120.400 -0.265 0.000 2.221 36 K HA 0.807 5.127 4.320 0.000 0.000 0.258 36 K C -0.358 176.344 176.600 0.171 0.000 0.944 36 K CA -0.618 55.660 56.287 -0.015 0.000 0.823 36 K CB 2.006 34.497 32.500 -0.015 0.000 1.113 36 K HN 0.761 nan 8.250 nan 0.000 0.431 37 G N 1.303 110.282 108.800 0.299 0.000 2.690 37 G HA2 0.369 4.329 3.960 0.000 0.000 0.291 37 G HA3 0.369 4.329 3.960 0.000 0.000 0.291 37 G C -1.735 173.256 174.900 0.151 0.000 1.403 37 G CA -0.612 44.654 45.100 0.275 0.000 0.864 37 G HN 0.395 nan 8.290 nan 0.000 0.480 38 K N 0.959 121.422 120.400 0.105 0.000 2.307 38 K HA 0.544 4.864 4.320 0.000 0.000 0.263 38 K C -0.274 176.361 176.600 0.059 0.000 0.973 38 K CA -0.556 55.775 56.287 0.073 0.000 0.846 38 K CB 1.683 34.221 32.500 0.064 0.000 1.100 38 K HN 0.245 nan 8.250 nan 0.000 0.438 39 V N 7.023 126.959 119.914 0.037 0.000 2.529 39 V HA -0.008 4.112 4.120 0.000 0.000 0.292 39 V C 1.258 177.363 176.094 0.019 0.000 1.028 39 V CA 0.360 62.669 62.300 0.015 0.000 1.074 39 V CB 0.428 32.254 31.823 0.004 0.000 0.958 39 V HN 0.835 nan 8.190 nan 0.000 0.481 40 I N 1.917 122.493 120.570 0.011 0.000 4.288 40 I HA 0.743 4.913 4.170 0.000 0.000 0.331 40 I C 0.556 176.657 176.117 -0.027 0.000 1.322 40 I CA 0.120 61.422 61.300 0.002 0.000 1.149 40 I CB 0.683 38.692 38.000 0.015 0.000 1.112 40 I HN 0.557 nan 8.210 nan 0.000 0.403 41 A N 1.674 124.472 122.820 -0.037 0.000 2.532 41 A HA 0.631 4.951 4.320 0.000 0.000 0.296 41 A C -0.826 176.733 177.584 -0.041 0.000 1.058 41 A CA -0.299 51.711 52.037 -0.045 0.000 0.729 41 A CB 1.315 20.275 19.000 -0.067 0.000 1.285 41 A HN 0.365 nan 8.150 nan 0.000 0.396 42 V N 0.498 120.392 119.914 -0.033 0.000 2.769 42 V HA 1.011 5.131 4.120 0.000 0.000 0.312 42 V C 0.670 176.746 176.094 -0.029 0.000 1.058 42 V CA 0.067 62.350 62.300 -0.030 0.000 0.952 42 V CB 1.301 33.111 31.823 -0.021 0.000 1.019 42 V HN 1.585 nan 8.190 nan 0.000 0.445 43 G N 1.229 110.013 108.800 -0.027 0.000 2.508 43 G HA2 0.435 4.395 3.960 0.000 0.000 0.278 43 G HA3 0.435 4.395 3.960 0.000 0.000 0.278 43 G C 0.785 175.674 174.900 -0.019 0.000 1.389 43 G CA 0.198 45.284 45.100 -0.024 0.000 1.050 43 G HN 1.333 nan 8.290 nan 0.000 0.522 44 T N -2.824 111.721 114.554 -0.016 0.000 3.107 44 T HA 0.456 4.806 4.350 0.000 0.000 0.249 44 T C 1.192 175.886 174.700 -0.011 0.000 1.096 44 T CA 0.875 62.967 62.100 -0.013 0.000 1.012 44 T CB -0.379 68.482 68.868 -0.012 0.000 0.977 44 T HN 2.193 nan 8.240 nan 0.000 0.527 45 G N 1.773 110.566 108.800 -0.011 0.000 2.756 45 G HA2 -0.164 3.796 3.960 0.000 0.000 0.678 45 G HA3 -0.164 3.796 3.960 0.000 0.000 0.678 45 G C -0.537 174.358 174.900 -0.008 0.000 1.349 45 G CA -0.638 44.457 45.100 -0.009 0.000 0.847 45 G HN 0.706 nan 8.290 nan 0.000 0.548 46 R N -0.623 119.874 120.500 -0.006 0.000 2.594 46 R HA 0.472 4.812 4.340 0.000 0.000 0.272 46 R C -0.031 176.267 176.300 -0.003 0.000 1.074 46 R CA -0.362 55.736 56.100 -0.004 0.000 1.105 46 R CB 0.558 30.857 30.300 -0.003 0.000 1.008 46 R HN 0.587 nan 8.270 nan 0.000 0.472 47 V N 6.270 126.182 119.914 -0.003 0.000 2.427 47 V HA 0.299 4.419 4.120 0.000 0.000 0.286 47 V C 0.398 176.491 176.094 -0.002 0.000 1.034 47 V CA -0.681 61.617 62.300 -0.003 0.000 0.893 47 V CB 1.399 33.220 31.823 -0.003 0.000 0.982 47 V HN 0.669 nan 8.190 nan 0.000 0.452 48 L N 2.925 124.147 121.223 -0.001 0.000 2.416 48 L HA 0.458 4.798 4.340 0.000 0.000 0.262 48 L C 1.393 178.263 176.870 -0.001 0.000 1.093 48 L CA -0.679 54.161 54.840 -0.001 0.000 0.801 48 L CB 0.767 42.826 42.059 -0.000 0.000 1.191 48 L HN 0.549 nan 8.230 nan 0.000 0.459 49 E N 1.400 121.600 120.200 -0.000 0.000 2.510 49 E HA -0.146 4.204 4.350 0.000 0.000 0.202 49 E C 0.620 177.220 176.600 -0.000 0.000 1.072 49 E CA 0.542 56.942 56.400 -0.000 0.000 0.883 49 E CB -0.284 29.417 29.700 0.000 0.000 0.818 49 E HN 0.561 nan 8.360 nan 0.000 0.548 50 N N -0.947 117.752 118.700 -0.000 0.000 2.275 50 N HA 0.053 4.793 4.740 0.000 0.000 0.236 50 N C 1.128 176.637 175.510 -0.001 0.000 1.154 50 N CA 0.532 53.582 53.050 -0.000 0.000 0.866 50 N CB 0.608 39.095 38.487 -0.000 0.000 1.093 50 N HN 0.066 nan 8.380 nan 0.000 0.515 51 G N 0.345 109.144 108.800 -0.001 0.000 2.257 51 G HA2 -0.348 3.612 3.960 0.000 0.000 0.267 51 G HA3 -0.348 3.612 3.960 0.000 0.000 0.267 51 G C -0.083 174.816 174.900 -0.002 0.000 0.984 51 G CA 0.398 45.498 45.100 -0.001 0.000 0.626 51 G HN 0.532 nan 8.290 nan 0.000 0.540 52 Q N 0.091 119.890 119.800 -0.001 0.000 2.352 52 Q HA 0.408 4.748 4.340 0.000 0.000 0.260 52 Q C 0.541 176.540 176.000 -0.002 0.000 0.976 52 Q CA -0.107 55.695 55.803 -0.002 0.000 0.881 52 Q CB 0.730 29.467 28.738 -0.001 0.000 1.235 52 Q HN 0.403 nan 8.270 nan 0.000 0.419 53 R N 2.186 122.684 120.500 -0.002 0.000 2.265 53 R HA 0.310 4.650 4.340 0.000 0.000 0.328 53 R C -1.306 174.992 176.300 -0.003 0.000 0.969 53 R CA -0.431 55.667 56.100 -0.003 0.000 0.832 53 R CB 0.837 31.135 30.300 -0.004 0.000 1.139 53 R HN 0.389 nan 8.270 nan 0.000 0.457 54 V N 7.694 127.606 119.914 -0.003 0.000 2.389 54 V HA 0.219 4.339 4.120 0.000 0.000 0.264 54 V C -1.912 174.180 176.094 -0.003 0.000 1.049 54 V CA -1.704 60.594 62.300 -0.002 0.000 0.932 54 V CB 0.863 32.685 31.823 -0.001 0.000 1.011 54 V HN 0.771 nan 8.190 nan 0.000 0.475 55 P HA 0.117 nan 4.420 nan 0.000 0.269 55 P C -0.030 177.268 177.300 -0.004 0.000 1.217 55 P CA -0.195 62.903 63.100 -0.004 0.000 0.783 55 P CB 0.535 32.233 31.700 -0.004 0.000 0.898 56 L N 1.275 122.494 121.223 -0.006 0.000 2.452 56 L HA 0.079 4.419 4.340 0.000 0.000 0.267 56 L C 1.725 178.593 176.870 -0.003 0.000 1.188 56 L CA 0.314 55.150 54.840 -0.006 0.000 0.821 56 L CB 0.065 42.118 42.059 -0.010 0.000 1.102 56 L HN 0.512 nan 8.230 nan 0.000 0.470 57 E N 0.669 120.869 120.200 -0.001 0.000 2.478 57 E HA 0.016 4.366 4.350 0.000 0.000 0.194 57 E C -0.247 176.355 176.600 0.003 0.000 1.045 57 E CA -0.059 56.342 56.400 0.002 0.000 0.868 57 E CB 0.573 30.276 29.700 0.005 0.000 0.885 57 E HN 0.459 nan 8.360 nan 0.000 0.505 58 V N -0.948 118.967 119.914 0.002 0.000 2.919 58 V HA 0.548 4.668 4.120 0.000 0.000 0.316 58 V C -0.513 175.581 176.094 -0.000 0.000 1.077 58 V CA -1.043 61.259 62.300 0.003 0.000 0.977 58 V CB 1.795 33.620 31.823 0.004 0.000 1.039 58 V HN 0.065 nan 8.190 nan 0.000 0.441 59 K N 0.737 121.138 120.400 0.002 0.000 2.331 59 K HA 0.652 4.972 4.320 0.000 0.000 0.238 59 K C -0.629 175.972 176.600 0.001 0.000 1.058 59 K CA -0.892 55.395 56.287 -0.000 0.000 0.871 59 K CB 1.940 34.441 32.500 0.001 0.000 1.292 59 K HN 0.709 nan 8.250 nan 0.000 0.470 60 E N -0.450 119.750 120.200 -0.000 0.000 2.398 60 E HA 0.153 4.503 4.350 0.000 0.000 0.263 60 E C 0.536 177.141 176.600 0.009 0.000 1.046 60 E CA 1.039 57.441 56.400 0.002 0.000 0.908 60 E CB 0.495 30.194 29.700 -0.001 0.000 0.963 60 E HN 0.890 nan 8.360 nan 0.000 0.431 61 G N 2.734 111.543 108.800 0.015 0.000 2.299 61 G HA2 -0.248 3.712 3.960 0.000 0.000 0.237 61 G HA3 -0.248 3.712 3.960 0.000 0.000 0.237 61 G C -0.012 174.901 174.900 0.022 0.000 1.027 61 G CA 0.092 45.204 45.100 0.019 0.000 0.619 61 G HN 0.591 nan 8.290 nan 0.000 0.513 62 D N 0.690 121.102 120.400 0.020 0.000 2.472 62 D HA 0.383 5.023 4.640 0.000 0.000 0.237 62 D C 0.355 176.676 176.300 0.035 0.000 1.141 62 D CA 0.306 54.320 54.000 0.023 0.000 0.875 62 D CB 0.785 41.596 40.800 0.020 0.000 1.192 62 D HN 0.179 nan 8.370 nan 0.000 0.450 63 I N 2.385 122.978 120.570 0.038 0.000 2.312 63 I HA 0.115 4.285 4.170 0.000 0.000 0.290 63 I C 0.065 176.220 176.117 0.064 0.000 1.008 63 I CA -0.588 60.744 61.300 0.053 0.000 1.226 63 I CB 1.261 39.286 38.000 0.041 0.000 1.371 63 I HN 0.085 nan 8.210 nan 0.000 0.468 64 V N 5.322 125.295 119.914 0.099 0.000 2.850 64 V HA 0.772 4.892 4.120 0.000 0.000 0.315 64 V C -0.322 175.884 176.094 0.188 0.000 1.064 64 V CA -0.812 61.562 62.300 0.124 0.000 0.979 64 V CB 1.854 33.748 31.823 0.118 0.000 1.039 64 V HN 0.277 nan 8.190 nan 0.000 0.452 65 V N 3.658 123.665 119.914 0.156 0.000 2.459 65 V HA 0.693 4.813 4.120 0.000 0.000 0.295 65 V C -0.349 175.864 176.094 0.199 0.000 1.029 65 V CA -0.265 62.096 62.300 0.101 0.000 0.874 65 V CB 0.817 32.651 31.823 0.018 0.000 0.985 65 V HN 0.977 nan 8.190 nan 0.000 0.438 66 F N 1.821 121.763 119.950 -0.014 0.000 2.613 66 F HA 0.936 5.463 4.527 0.000 0.000 0.314 66 F C 0.260 176.046 175.800 -0.024 0.000 1.075 66 F CA -1.539 56.455 58.000 -0.011 0.000 0.945 66 F CB 1.338 40.337 39.000 -0.001 0.000 1.310 66 F HN 0.604 nan 8.300 nan 0.000 0.467 67 A N 2.680 125.587 122.820 0.144 0.000 2.566 67 A HA 0.133 4.453 4.320 0.000 0.000 0.245 67 A C 0.452 178.016 177.584 -0.035 0.000 1.056 67 A CA -0.254 51.802 52.037 0.032 0.000 0.757 67 A CB -0.190 18.863 19.000 0.088 0.000 0.979 67 A HN 0.879 nan 8.150 nan 0.000 0.508 68 K N 2.113 122.398 120.400 -0.193 0.000 2.469 68 K HA 0.057 4.377 4.320 0.000 0.000 0.274 68 K C -0.369 176.131 176.600 -0.168 0.000 0.983 68 K CA 0.581 56.655 56.287 -0.355 0.000 0.974 68 K CB -0.121 32.029 32.500 -0.583 0.000 0.913 68 K HN 0.792 nan 8.250 nan 0.000 0.493 69 Y N -1.568 118.756 120.300 0.039 0.000 4.851 69 Y HA -0.306 4.244 4.550 0.000 0.000 0.235 69 Y C 0.839 176.794 175.900 0.091 0.000 0.998 69 Y CA -0.011 58.124 58.100 0.059 0.000 1.980 69 Y CB -1.817 36.662 38.460 0.032 0.000 1.561 69 Y HN 0.759 nan 8.280 nan 0.000 0.585 70 G N 0.337 109.290 108.800 0.256 0.000 2.476 70 G HA2 0.553 4.513 3.960 0.000 0.000 0.286 70 G HA3 0.553 4.513 3.960 0.000 0.000 0.286 70 G C 0.510 175.530 174.900 0.201 0.000 1.177 70 G CA 0.365 45.599 45.100 0.222 0.000 0.870 70 G HN 1.006 nan 8.290 nan 0.000 0.528 71 G N -0.826 108.039 108.800 0.109 0.000 2.855 71 G HA2 0.087 4.047 3.960 0.000 0.000 0.352 71 G HA3 0.087 4.047 3.960 0.000 0.000 0.352 71 G C -0.172 174.762 174.900 0.057 0.000 1.415 71 G CA -0.087 45.041 45.100 0.046 0.000 0.871 71 G HN 1.147 nan 8.290 nan 0.000 0.543 72 T N 1.980 116.551 114.554 0.028 0.000 2.770 72 T HA 0.499 4.849 4.350 0.000 0.000 0.283 72 T C 0.023 174.750 174.700 0.046 0.000 0.988 72 T CA -0.522 61.600 62.100 0.037 0.000 0.957 72 T CB 1.443 70.324 68.868 0.022 0.000 0.930 72 T HN 0.505 nan 8.240 nan 0.000 0.443 73 E N 2.346 122.584 120.200 0.063 0.000 2.316 73 E HA 0.308 4.659 4.350 0.000 0.000 0.275 73 E C -0.617 176.024 176.600 0.068 0.000 1.029 73 E CA -0.262 56.181 56.400 0.072 0.000 0.871 73 E CB 1.437 31.181 29.700 0.074 0.000 1.022 73 E HN 0.408 nan 8.360 nan 0.000 0.418 74 I N 2.058 122.684 120.570 0.093 0.000 2.534 74 I HA 0.137 4.307 4.170 0.000 0.000 0.288 74 I C -0.739 175.469 176.117 0.151 0.000 1.077 74 I CA -0.460 60.900 61.300 0.100 0.000 1.051 74 I CB 1.861 39.914 38.000 0.087 0.000 1.234 74 I HN 0.363 nan 8.210 nan 0.000 0.425 75 E N 7.613 127.880 120.200 0.111 0.000 2.175 75 E HA 0.597 4.947 4.350 0.000 0.000 0.278 75 E C -1.445 175.239 176.600 0.141 0.000 0.969 75 E CA -0.528 55.942 56.400 0.118 0.000 0.796 75 E CB 1.146 30.881 29.700 0.058 0.000 1.104 75 E HN 0.621 nan 8.360 nan 0.000 0.395 76 I N 4.368 125.070 120.570 0.221 0.000 2.497 76 I HA 0.144 4.314 4.170 0.000 0.000 0.284 76 I C -1.008 175.212 176.117 0.172 0.000 1.060 76 I CA -0.602 60.803 61.300 0.176 0.000 1.071 76 I CB 1.713 39.797 38.000 0.140 0.000 1.216 76 I HN 0.702 nan 8.210 nan 0.000 0.442 77 D N 5.514 125.971 120.400 0.094 0.000 2.828 77 D HA -0.160 4.480 4.640 0.000 0.000 0.241 77 D C 1.122 177.462 176.300 0.066 0.000 1.142 77 D CA 1.395 55.438 54.000 0.071 0.000 0.755 77 D CB -0.644 40.200 40.800 0.073 0.000 1.014 77 D HN 1.144 nan 8.370 nan 0.000 0.420 78 G N -0.075 108.753 108.800 0.047 0.000 2.225 78 G HA2 -0.353 3.607 3.960 0.000 0.000 0.272 78 G HA3 -0.353 3.607 3.960 0.000 0.000 0.272 78 G C 0.156 175.059 174.900 0.004 0.000 0.996 78 G CA 0.931 46.045 45.100 0.023 0.000 0.710 78 G HN 0.456 nan 8.290 nan 0.000 0.522 79 E N 0.425 120.643 120.200 0.030 0.000 2.191 79 E HA 0.469 4.819 4.350 0.000 0.000 0.274 79 E C -0.015 176.451 176.600 -0.224 0.000 0.948 79 E CA -0.520 55.828 56.400 -0.086 0.000 0.802 79 E CB 1.235 30.970 29.700 0.059 0.000 1.137 79 E HN 0.520 nan 8.360 nan 0.000 0.397 80 E N 2.498 122.415 120.200 -0.471 0.000 2.092 80 E HA 0.315 4.665 4.350 0.000 0.000 0.271 80 E C -0.844 175.393 176.600 -0.604 0.000 0.919 80 E CA -0.347 55.827 56.400 -0.377 0.000 0.760 80 E CB 0.864 30.462 29.700 -0.171 0.000 1.106 80 E HN 0.352 nan 8.360 nan 0.000 0.408 81 Y N 0.330 120.640 120.300 0.018 0.000 2.659 81 Y HA 0.590 5.140 4.550 0.000 0.000 0.333 81 Y C -0.064 175.836 175.900 0.000 0.000 1.064 81 Y CA -1.133 56.971 58.100 0.006 0.000 1.141 81 Y CB 1.335 39.789 38.460 -0.010 0.000 1.316 81 Y HN 0.102 nan 8.280 nan 0.000 0.509 82 V N 2.385 122.380 119.914 0.136 0.000 2.623 82 V HA 0.372 4.492 4.120 0.000 0.000 0.304 82 V C -0.706 175.355 176.094 -0.055 0.000 1.054 82 V CA -0.894 61.418 62.300 0.020 0.000 0.882 82 V CB 1.794 33.587 31.823 -0.049 0.000 1.002 82 V HN 0.532 nan 8.190 nan 0.000 0.424 83 I N 6.027 126.573 120.570 -0.039 0.000 2.312 83 I HA 0.457 4.627 4.170 0.000 0.000 0.291 83 I C -0.589 175.472 176.117 -0.094 0.000 1.031 83 I CA -0.026 61.237 61.300 -0.062 0.000 1.293 83 I CB 0.851 38.833 38.000 -0.031 0.000 1.403 83 I HN 0.368 nan 8.210 nan 0.000 0.484 84 L N 5.553 126.694 121.223 -0.136 0.000 2.354 84 L HA 0.514 4.854 4.340 0.000 0.000 0.264 84 L C -0.002 176.816 176.870 -0.086 0.000 1.008 84 L CA -0.580 54.176 54.840 -0.139 0.000 0.819 84 L CB 2.304 44.196 42.059 -0.279 0.000 1.339 84 L HN 0.570 nan 8.230 nan 0.000 0.420 85 S N -1.023 114.647 115.700 -0.050 0.000 2.578 85 S HA 0.216 4.686 4.470 0.000 0.000 0.283 85 S C 0.748 175.334 174.600 -0.023 0.000 1.195 85 S CA -0.694 57.488 58.200 -0.030 0.000 1.050 85 S CB 1.712 64.904 63.200 -0.013 0.000 1.012 85 S HN 0.790 nan 8.310 nan 0.000 0.511 86 E N 1.993 122.182 120.200 -0.018 0.000 2.208 86 E HA -0.315 4.035 4.350 0.000 0.000 0.202 86 E C 1.938 178.541 176.600 0.005 0.000 1.014 86 E CA 1.826 58.221 56.400 -0.009 0.000 0.819 86 E CB -0.167 29.529 29.700 -0.006 0.000 0.735 86 E HN 0.807 nan 8.360 nan 0.000 0.469 87 R N -0.329 120.175 120.500 0.008 0.000 2.285 87 R HA -0.070 4.270 4.340 0.000 0.000 0.213 87 R C 0.700 177.018 176.300 0.029 0.000 1.068 87 R CA 1.526 57.636 56.100 0.017 0.000 1.004 87 R CB -0.050 30.259 30.300 0.015 0.000 0.873 87 R HN 0.116 nan 8.270 nan 0.000 0.467 88 D N 0.684 121.103 120.400 0.032 0.000 2.360 88 D HA 0.151 4.791 4.640 0.000 0.000 0.210 88 D C -0.136 176.221 176.300 0.095 0.000 1.047 88 D CA 0.210 54.248 54.000 0.063 0.000 0.854 88 D CB 0.309 41.147 40.800 0.063 0.000 0.936 88 D HN 0.120 nan 8.370 nan 0.000 0.514 89 L N 1.540 122.800 121.223 0.063 0.000 2.325 89 L HA 0.114 4.454 4.340 0.000 0.000 0.284 89 L C 0.663 177.576 176.870 0.071 0.000 1.089 89 L CA -0.543 54.346 54.840 0.081 0.000 0.836 89 L CB 0.917 42.999 42.059 0.039 0.000 1.184 89 L HN -0.055 nan 8.230 nan 0.000 0.444 90 L N 3.313 124.587 121.223 0.085 0.000 2.049 90 L HA 0.213 4.553 4.340 0.000 0.000 0.203 90 L C 0.975 177.869 176.870 0.041 0.000 1.074 90 L CA 1.150 56.022 54.840 0.053 0.000 0.749 90 L CB -0.889 41.196 42.059 0.043 0.000 0.907 90 L HN 0.764 nan 8.230 nan 0.000 0.439 91 A N -1.989 120.860 122.820 0.047 0.000 2.581 91 A HA 0.672 4.992 4.320 0.000 0.000 0.290 91 A C -1.515 176.094 177.584 0.042 0.000 1.119 91 A CA -0.462 51.596 52.037 0.035 0.000 0.670 91 A CB 1.166 20.180 19.000 0.022 0.000 1.280 91 A HN -0.233 nan 8.150 nan 0.000 0.425 92 V N 1.137 121.070 119.914 0.031 0.000 2.417 92 V HA 0.402 4.522 4.120 0.000 0.000 0.291 92 V C -0.445 175.663 176.094 0.024 0.000 1.024 92 V CA -0.304 62.015 62.300 0.031 0.000 0.861 92 V CB 1.275 33.112 31.823 0.024 0.000 0.985 92 V HN 0.653 nan 8.190 nan 0.000 0.436 93 L N 6.715 127.953 121.223 0.026 0.000 2.260 93 L HA 0.559 4.899 4.340 0.000 0.000 0.289 93 L C 0.239 177.118 176.870 0.015 0.000 1.057 93 L CA 0.072 54.922 54.840 0.017 0.000 0.811 93 L CB 0.798 42.866 42.059 0.015 0.000 1.184 93 L HN 0.835 nan 8.230 nan 0.000 0.429 94 Q N 0.000 119.807 119.800 0.011 0.000 2.315 94 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 94 Q CA 0.000 55.809 55.803 0.010 0.000 1.022 94 Q CB 0.000 28.744 28.738 0.010 0.000 1.108 94 Q HN 0.000 nan 8.270 nan 0.000 0.481