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 3m3y_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 0.000 176.331 176.300 0.052 0.000 1.140 1 M CA 0.000 55.306 55.300 0.011 0.000 0.988 1 M CB 0.000 32.626 32.600 0.044 0.000 1.302 2 I N 1.111 121.681 120.570 -0.001 0.000 6.132 2 I HA -0.219 3.950 4.170 -0.002 0.000 0.126 2 I C 0.101 176.024 176.117 -0.324 0.000 1.354 2 I CA 0.603 61.835 61.300 -0.114 0.000 2.536 2 I CB 0.490 38.448 38.000 -0.070 0.000 2.517 2 I HN 0.273 nan 8.210 nan 0.000 0.298 3 V N 7.223 126.646 119.914 -0.818 0.000 2.800 3 V HA -0.039 4.080 4.120 -0.002 0.000 0.299 3 V C -1.575 174.235 176.094 -0.473 0.000 1.151 3 V CA -0.819 60.902 62.300 -0.966 0.000 1.297 3 V CB -0.898 30.578 31.823 -0.579 0.000 0.835 3 V HN 0.690 nan 8.190 nan 0.000 0.484 4 P HA -0.016 nan 4.420 nan 0.000 0.260 4 P C 0.706 177.875 177.300 -0.217 0.000 1.172 4 P CA 0.281 63.215 63.100 -0.277 0.000 0.760 4 P CB 0.677 32.116 31.700 -0.436 0.000 0.773 5 V N 3.929 123.768 119.914 -0.125 0.000 3.444 5 V HA -0.017 4.102 4.120 -0.002 0.000 0.271 5 V C 0.599 176.640 176.094 -0.088 0.000 1.188 5 V CA 1.349 63.596 62.300 -0.088 0.000 1.168 5 V CB -1.033 30.764 31.823 -0.043 0.000 0.810 5 V HN 0.523 nan 8.190 nan 0.000 0.500 6 R N -1.044 119.375 120.500 -0.134 0.000 3.070 6 R HA 0.241 4.580 4.340 -0.002 0.000 0.249 6 R C -0.882 175.287 176.300 -0.219 0.000 1.124 6 R CA 0.038 56.069 56.100 -0.114 0.000 1.111 6 R CB 0.119 30.392 30.300 -0.044 0.000 1.268 6 R HN 0.223 nan 8.270 nan 0.000 0.466 7 C N 5.493 124.669 119.300 -0.207 0.000 2.657 7 C HA 0.321 4.780 4.460 -0.002 0.000 0.420 7 C C 1.338 176.221 174.990 -0.178 0.000 1.323 7 C CA -0.176 58.673 59.018 -0.281 0.000 1.894 7 C CB -0.680 26.966 27.740 -0.157 0.000 2.681 7 C HN 0.801 nan 8.230 nan 0.000 0.613 8 F N 3.487 123.427 119.950 -0.017 0.000 1.990 8 F HA -0.033 4.493 4.527 -0.002 0.000 0.293 8 F C 2.806 178.599 175.800 -0.013 0.000 1.244 8 F CA 1.511 59.503 58.000 -0.012 0.000 1.153 8 F CB -1.212 37.785 39.000 -0.005 0.000 0.975 8 F HN 0.770 nan 8.300 nan 0.000 0.492 9 S N 0.498 116.342 115.700 0.239 0.000 2.472 9 S HA -0.452 4.017 4.470 -0.002 0.000 0.292 9 S C 1.956 176.588 174.600 0.053 0.000 1.175 9 S CA 2.152 60.417 58.200 0.110 0.000 1.249 9 S CB -2.003 61.245 63.200 0.079 0.000 1.208 9 S HN 0.724 nan 8.310 nan 0.000 0.442 10 C N 0.029 119.342 119.300 0.021 0.000 2.535 10 C HA 0.724 5.183 4.460 -0.002 0.000 0.310 10 C C 2.292 177.278 174.990 -0.007 0.000 1.344 10 C CA 0.543 59.556 59.018 -0.008 0.000 1.831 10 C CB -0.191 27.526 27.740 -0.039 0.000 2.284 10 C HN 1.396 nan 8.230 nan 0.000 0.523 11 G N 0.525 109.320 108.800 -0.010 0.000 2.229 11 G HA2 -0.119 3.840 3.960 -0.002 0.000 0.189 11 G HA3 -0.119 3.840 3.960 -0.002 0.000 0.189 11 G C 0.069 174.953 174.900 -0.026 0.000 1.000 11 G CA 0.117 45.212 45.100 -0.009 0.000 0.663 11 G HN 0.696 nan 8.290 nan 0.000 0.493 12 K N 1.391 121.769 120.400 -0.037 0.000 2.527 12 K HA 0.309 4.628 4.320 -0.002 0.000 0.278 12 K C 1.222 177.793 176.600 -0.047 0.000 0.981 12 K CA 0.505 56.768 56.287 -0.039 0.000 1.009 12 K CB 0.590 33.063 32.500 -0.045 0.000 0.895 12 K HN 0.540 nan 8.250 nan 0.000 0.493 13 V N 3.170 123.062 119.914 -0.037 0.000 2.446 13 V HA 0.032 4.151 4.120 -0.002 0.000 0.276 13 V C 0.923 176.988 176.094 -0.048 0.000 1.030 13 V CA -0.229 62.047 62.300 -0.040 0.000 1.033 13 V CB 0.536 32.344 31.823 -0.025 0.000 0.993 13 V HN 0.644 nan 8.190 nan 0.000 0.477 14 V N 1.532 121.402 119.914 -0.074 0.000 3.477 14 V HA 0.435 4.554 4.120 -0.002 0.000 0.297 14 V C 1.828 177.885 176.094 -0.062 0.000 1.433 14 V CA 0.963 63.220 62.300 -0.072 0.000 1.052 14 V CB -0.064 31.694 31.823 -0.109 0.000 0.895 14 V HN 0.817 nan 8.190 nan 0.000 0.438 15 G N 2.332 111.093 108.800 -0.065 0.000 2.469 15 G HA2 -0.300 3.659 3.960 -0.002 0.000 0.220 15 G HA3 -0.300 3.659 3.960 -0.002 0.000 0.220 15 G C 1.046 175.951 174.900 0.009 0.000 1.136 15 G CA 1.461 46.532 45.100 -0.048 0.000 0.759 15 G HN 0.779 nan 8.290 nan 0.000 0.562 16 D N -0.002 120.409 120.400 0.017 0.000 2.350 16 D HA 0.020 4.659 4.640 -0.002 0.000 0.213 16 D C 1.736 178.074 176.300 0.064 0.000 1.031 16 D CA 0.267 54.291 54.000 0.040 0.000 0.861 16 D CB -0.180 40.634 40.800 0.023 0.000 0.926 16 D HN 0.311 nan 8.370 nan 0.000 0.520 17 K N -0.336 120.106 120.400 0.070 0.000 2.417 17 K HA 0.042 4.361 4.320 -0.002 0.000 0.196 17 K C 1.030 177.721 176.600 0.151 0.000 1.023 17 K CA -0.392 55.946 56.287 0.084 0.000 1.122 17 K CB 0.243 32.774 32.500 0.052 0.000 0.850 17 K HN 0.295 nan 8.250 nan 0.000 0.521 18 W N 2.806 124.105 121.300 -0.002 0.000 2.484 18 W HA -0.115 4.544 4.660 -0.001 0.000 0.320 18 W C 1.344 177.924 176.519 0.103 0.000 1.159 18 W CA 1.038 58.403 57.345 0.033 0.000 1.352 18 W CB -0.012 29.436 29.460 -0.021 0.000 1.185 18 W HN 0.021 nan 8.180 nan 0.000 0.470 19 E N 0.559 120.810 120.200 0.084 0.000 2.246 19 E HA -0.319 4.030 4.350 -0.002 0.000 0.232 19 E C 1.956 178.503 176.600 -0.089 0.000 1.087 19 E CA 2.888 59.282 56.400 -0.010 0.000 0.964 19 E CB -1.052 28.689 29.700 0.067 0.000 0.827 19 E HN 0.242 nan 8.360 nan 0.000 0.476 20 S N -0.026 115.655 115.700 -0.031 0.000 2.387 20 S HA -0.139 4.330 4.470 -0.002 0.000 0.226 20 S C 1.760 176.324 174.600 -0.061 0.000 1.026 20 S CA 1.017 59.197 58.200 -0.033 0.000 0.972 20 S CB -0.451 62.753 63.200 0.007 0.000 0.814 20 S HN 0.371 nan 8.310 nan 0.000 0.477 21 Y N 1.756 121.937 120.300 -0.198 0.000 2.333 21 Y HA -0.069 4.480 4.550 -0.001 0.000 0.290 21 Y C 1.722 177.425 175.900 -0.329 0.000 1.144 21 Y CA 0.858 58.813 58.100 -0.242 0.000 1.228 21 Y CB -0.180 38.127 38.460 -0.254 0.000 0.985 21 Y HN 0.088 nan 8.280 nan 0.000 0.542 22 L N 0.496 121.483 121.223 -0.393 0.000 2.179 22 L HA -0.120 4.219 4.340 -0.002 0.000 0.208 22 L C 1.829 178.516 176.870 -0.305 0.000 1.096 22 L CA 1.236 55.818 54.840 -0.431 0.000 0.779 22 L CB -1.066 40.756 42.059 -0.395 0.000 0.922 22 L HN 0.246 nan 8.230 nan 0.000 0.443 23 N N -0.681 117.884 118.700 -0.225 0.000 2.216 23 N HA -0.061 4.678 4.740 -0.002 0.000 0.183 23 N C 1.897 177.307 175.510 -0.167 0.000 1.017 23 N CA 0.922 53.877 53.050 -0.158 0.000 0.861 23 N CB -0.193 38.232 38.487 -0.104 0.000 0.986 23 N HN 0.252 nan 8.380 nan 0.000 0.428 24 L N 0.406 121.509 121.223 -0.201 0.000 2.083 24 L HA -0.077 4.262 4.340 -0.002 0.000 0.209 24 L C 2.113 178.843 176.870 -0.234 0.000 1.083 24 L CA 0.748 55.474 54.840 -0.189 0.000 0.752 24 L CB -0.359 41.593 42.059 -0.179 0.000 0.899 24 L HN 0.143 nan 8.230 nan 0.000 0.433 25 L N -0.466 120.546 121.223 -0.350 0.000 2.027 25 L HA -0.205 4.134 4.340 -0.002 0.000 0.206 25 L C 2.644 179.394 176.870 -0.199 0.000 1.074 25 L CA 1.518 56.166 54.840 -0.320 0.000 0.745 25 L CB -0.346 41.451 42.059 -0.437 0.000 0.898 25 L HN 0.393 nan 8.230 nan 0.000 0.433 26 Q N -0.132 119.561 119.800 -0.179 0.000 2.287 26 Q HA -0.132 4.207 4.340 -0.002 0.000 0.201 26 Q C 1.953 177.897 176.000 -0.093 0.000 0.946 26 Q CA 1.158 56.889 55.803 -0.121 0.000 0.868 26 Q CB -0.343 28.329 28.738 -0.109 0.000 0.967 26 Q HN 0.398 nan 8.270 nan 0.000 0.516 27 E N 0.732 120.875 120.200 -0.095 0.000 2.112 27 E HA -0.137 4.212 4.350 -0.002 0.000 0.190 27 E C -0.150 176.412 176.600 -0.063 0.000 0.979 27 E CA 1.500 57.857 56.400 -0.071 0.000 0.814 27 E CB 0.038 29.698 29.700 -0.067 0.000 0.762 27 E HN 0.640 nan 8.360 nan 0.000 0.460 28 D N -0.561 119.796 120.400 -0.072 0.000 2.670 28 D HA 0.178 4.817 4.640 -0.002 0.000 0.255 28 D C -0.140 176.120 176.300 -0.067 0.000 1.286 28 D CA -0.232 53.731 54.000 -0.061 0.000 0.830 28 D CB 0.549 41.318 40.800 -0.052 0.000 1.065 28 D HN 0.200 nan 8.370 nan 0.000 0.486 29 E N -0.709 119.445 120.200 -0.076 0.000 3.991 29 E HA -0.236 4.113 4.350 -0.002 0.000 0.331 29 E C 0.116 176.670 176.600 -0.077 0.000 0.628 29 E CA 0.757 57.114 56.400 -0.071 0.000 1.192 29 E CB -1.117 28.553 29.700 -0.051 0.000 1.683 29 E HN 0.458 nan 8.360 nan 0.000 0.416 30 L N 1.753 122.925 121.223 -0.085 0.000 2.510 30 L HA -0.091 4.248 4.340 -0.002 0.000 0.300 30 L C 0.993 177.811 176.870 -0.087 0.000 1.283 30 L CA 1.160 55.952 54.840 -0.079 0.000 0.834 30 L CB -0.078 41.930 42.059 -0.085 0.000 1.085 30 L HN 0.198 nan 8.230 nan 0.000 0.545 31 D N -0.173 120.191 120.400 -0.060 0.000 2.181 31 D HA 0.117 4.756 4.640 -0.002 0.000 0.248 31 D C 0.457 176.737 176.300 -0.033 0.000 1.020 31 D CA -0.577 53.395 54.000 -0.046 0.000 0.891 31 D CB 1.639 42.426 40.800 -0.021 0.000 1.187 31 D HN 0.498 nan 8.370 nan 0.000 0.443 32 E N 1.835 122.028 120.200 -0.012 0.000 2.108 32 E HA -0.184 4.165 4.350 -0.002 0.000 0.203 32 E C 1.976 178.642 176.600 0.110 0.000 1.022 32 E CA 2.195 58.634 56.400 0.065 0.000 0.823 32 E CB -0.592 29.184 29.700 0.126 0.000 0.744 32 E HN 0.763 nan 8.360 nan 0.000 0.456 33 G N -0.260 108.581 108.800 0.069 0.000 2.453 33 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.215 33 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.215 33 G C 1.728 176.661 174.900 0.056 0.000 1.201 33 G CA 1.436 46.575 45.100 0.065 0.000 0.784 33 G HN 0.270 nan 8.290 nan 0.000 0.545 34 T N 1.728 116.300 114.554 0.030 0.000 2.624 34 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 34 T C 2.785 177.496 174.700 0.019 0.000 1.041 34 T CA 2.118 64.228 62.100 0.016 0.000 1.159 34 T CB -0.559 68.307 68.868 -0.004 0.000 0.863 34 T HN 0.400 nan 8.240 nan 0.000 0.434 35 A N 0.760 123.583 122.820 0.006 0.000 1.940 35 A HA -0.036 4.283 4.320 -0.002 0.000 0.219 35 A C 2.320 179.969 177.584 0.108 0.000 1.176 35 A CA 1.335 53.370 52.037 -0.004 0.000 0.631 35 A CB -0.814 18.097 19.000 -0.148 0.000 0.814 35 A HN 0.515 nan 8.150 nan 0.000 0.446 36 L N -0.874 120.447 121.223 0.163 0.000 2.056 36 L HA -0.139 4.200 4.340 -0.002 0.000 0.207 36 L C 2.886 179.809 176.870 0.088 0.000 1.078 36 L CA 1.374 56.311 54.840 0.162 0.000 0.749 36 L CB -0.423 41.719 42.059 0.138 0.000 0.901 36 L HN 0.331 nan 8.230 nan 0.000 0.433 37 S N -0.412 115.327 115.700 0.064 0.000 2.356 37 S HA -0.231 4.238 4.470 -0.002 0.000 0.223 37 S C 2.033 176.652 174.600 0.032 0.000 1.032 37 S CA 1.312 59.536 58.200 0.041 0.000 1.005 37 S CB -0.292 62.928 63.200 0.032 0.000 0.867 37 S HN 0.308 nan 8.310 nan 0.000 0.449 38 R N 0.800 121.318 120.500 0.029 0.000 2.249 38 R HA 0.010 4.349 4.340 -0.002 0.000 0.230 38 R C 1.464 177.778 176.300 0.024 0.000 1.121 38 R CA 0.883 56.994 56.100 0.019 0.000 0.997 38 R CB -0.251 30.053 30.300 0.007 0.000 0.867 38 R HN 0.377 nan 8.270 nan 0.000 0.465 39 L N -0.925 120.322 121.223 0.039 0.000 2.558 39 L HA 0.228 4.567 4.340 -0.002 0.000 0.225 39 L C 1.175 178.059 176.870 0.024 0.000 1.128 39 L CA 0.456 55.319 54.840 0.038 0.000 0.868 39 L CB 0.292 42.389 42.059 0.064 0.000 1.006 39 L HN 0.500 nan 8.230 nan 0.000 0.454 40 G N 0.781 109.593 108.800 0.021 0.000 2.143 40 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.248 40 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.248 40 G C 0.221 175.126 174.900 0.008 0.000 0.991 40 G CA -0.276 44.831 45.100 0.012 0.000 0.689 40 G HN 0.253 nan 8.290 nan 0.000 0.522 41 L N 0.771 122.003 121.223 0.015 0.000 2.399 41 L HA 0.267 4.606 4.340 -0.002 0.000 0.257 41 L C 1.912 178.791 176.870 0.015 0.000 1.236 41 L CA 0.389 55.233 54.840 0.008 0.000 1.144 41 L CB 0.245 42.311 42.059 0.011 0.000 1.379 41 L HN 0.514 nan 8.230 nan 0.000 0.414 42 K N 2.918 123.321 120.400 0.005 0.000 2.141 42 K HA 0.023 4.342 4.320 -0.002 0.000 0.202 42 K C 0.953 177.558 176.600 0.007 0.000 1.045 42 K CA -0.166 56.128 56.287 0.012 0.000 0.971 42 K CB 0.129 32.632 32.500 0.006 0.000 0.795 42 K HN 0.402 nan 8.250 nan 0.000 0.459 43 R N 1.395 121.876 120.500 -0.032 0.000 2.340 43 R HA 0.007 4.346 4.340 -0.002 0.000 0.300 43 R C 0.537 176.780 176.300 -0.095 0.000 1.069 43 R CA -0.444 55.601 56.100 -0.092 0.000 0.984 43 R CB 0.092 30.298 30.300 -0.156 0.000 1.003 43 R HN 0.361 nan 8.270 nan 0.000 0.459 44 Y N 2.214 122.519 120.300 0.007 0.000 2.639 44 Y HA -0.195 4.354 4.550 -0.002 0.000 0.289 44 Y C 1.734 177.639 175.900 0.007 0.000 1.155 44 Y CA 0.334 58.440 58.100 0.009 0.000 1.379 44 Y CB -1.172 37.296 38.460 0.013 0.000 0.967 44 Y HN 0.691 nan 8.280 nan 0.000 0.569 45 C N -1.350 117.905 119.300 -0.076 0.000 2.500 45 C HA -0.058 4.401 4.460 -0.002 0.000 0.279 45 C C 2.468 177.460 174.990 0.003 0.000 1.288 45 C CA 0.387 59.413 59.018 0.015 0.000 1.710 45 C CB -1.347 26.341 27.740 -0.087 0.000 2.052 45 C HN 0.658 nan 8.230 nan 0.000 0.488 46 C N 0.843 120.118 119.300 -0.042 0.000 2.456 46 C HA 0.060 4.519 4.460 -0.002 0.000 0.279 46 C C 2.911 177.884 174.990 -0.029 0.000 1.427 46 C CA 0.929 59.914 59.018 -0.055 0.000 1.778 46 C CB -1.990 25.714 27.740 -0.060 0.000 1.842 46 C HN 0.745 nan 8.230 nan 0.000 0.531 47 R N 1.865 122.376 120.500 0.019 0.000 2.119 47 R HA -0.096 4.243 4.340 -0.002 0.000 0.222 47 R C 2.394 178.719 176.300 0.042 0.000 1.088 47 R CA 1.329 57.454 56.100 0.042 0.000 0.984 47 R CB -0.092 30.263 30.300 0.092 0.000 0.884 47 R HN 0.588 nan 8.270 nan 0.000 0.447 48 R N -0.370 120.170 120.500 0.067 0.000 2.153 48 R HA 0.017 4.356 4.340 -0.002 0.000 0.218 48 R C 1.861 178.168 176.300 0.012 0.000 1.072 48 R CA 1.085 57.217 56.100 0.054 0.000 0.990 48 R CB -0.780 29.571 30.300 0.086 0.000 0.889 48 R HN 0.090 nan 8.270 nan 0.000 0.452 49 M N 0.645 120.223 119.600 -0.037 0.000 2.143 49 M HA -0.080 4.399 4.480 -0.002 0.000 0.258 49 M C 1.414 177.655 176.300 -0.099 0.000 1.071 49 M CA 1.543 56.768 55.300 -0.125 0.000 1.088 49 M CB -0.101 32.374 32.600 -0.208 0.000 1.360 49 M HN 0.275 nan 8.290 nan 0.000 0.404 50 I N -1.756 118.766 120.570 -0.081 0.000 2.927 50 I HA -0.044 4.125 4.170 -0.002 0.000 0.268 50 I C 2.039 178.132 176.117 -0.040 0.000 1.153 50 I CA 0.590 61.840 61.300 -0.083 0.000 1.459 50 I CB -1.160 36.686 38.000 -0.256 0.000 1.149 50 I HN 0.286 nan 8.210 nan 0.000 0.443 51 L N 0.790 121.991 121.223 -0.037 0.000 2.131 51 L HA -0.019 4.320 4.340 -0.002 0.000 0.206 51 L C 2.018 178.947 176.870 0.099 0.000 1.087 51 L CA 1.840 56.700 54.840 0.034 0.000 0.767 51 L CB -0.702 41.392 42.059 0.057 0.000 0.917 51 L HN 0.043 nan 8.230 nan 0.000 0.441 52 T N -0.744 113.859 114.554 0.081 0.000 3.148 52 T HA -0.049 4.300 4.350 -0.002 0.000 0.253 52 T C 0.687 175.436 174.700 0.082 0.000 1.134 52 T CA 0.034 62.180 62.100 0.077 0.000 1.051 52 T CB -0.761 68.148 68.868 0.069 0.000 0.959 52 T HN 0.408 nan 8.240 nan 0.000 0.525 53 H N 1.412 120.487 119.070 0.009 0.000 2.732 53 H HA 0.311 4.866 4.556 -0.002 0.000 0.351 53 H C -1.037 174.258 175.328 -0.056 0.000 1.090 53 H CA 0.123 56.124 56.048 -0.079 0.000 1.431 53 H CB 0.604 30.228 29.762 -0.230 0.000 1.447 53 H HN -0.039 nan 8.280 nan 0.000 0.582 54 V N 4.945 124.243 119.914 -1.027 0.000 2.483 54 V HA 0.009 4.128 4.120 -0.002 0.000 0.297 54 V C -0.064 175.446 176.094 -0.974 0.000 1.027 54 V CA -0.870 60.976 62.300 -0.758 0.000 0.855 54 V CB 1.491 33.127 31.823 -0.311 0.000 0.995 54 V HN 0.755 nan 8.190 nan 0.000 0.424 55 D N 3.472 123.492 120.400 -0.633 0.000 3.057 55 D HA 0.322 4.961 4.640 -0.002 0.000 0.246 55 D C 1.328 177.459 176.300 -0.282 0.000 1.238 55 D CA 0.059 53.844 54.000 -0.357 0.000 0.949 55 D CB 0.176 40.927 40.800 -0.083 0.000 1.086 55 D HN 0.533 nan 8.370 nan 0.000 0.487 56 L N 0.668 121.660 121.223 -0.385 0.000 2.137 56 L HA -0.194 4.145 4.340 -0.002 0.000 0.213 56 L C 2.305 178.676 176.870 -0.832 0.000 1.085 56 L CA 0.879 55.357 54.840 -0.604 0.000 0.760 56 L CB -0.463 41.163 42.059 -0.722 0.000 0.893 56 L HN 0.405 nan 8.230 nan 0.000 0.434 57 I N -0.420 119.843 120.570 -0.512 0.000 2.567 57 I HA -0.231 3.938 4.170 -0.002 0.000 0.257 57 I C 2.300 178.367 176.117 -0.084 0.000 1.184 57 I CA 1.112 62.272 61.300 -0.234 0.000 1.451 57 I CB -0.068 37.933 38.000 0.002 0.000 1.089 57 I HN 0.275 nan 8.210 nan 0.000 0.441 58 E N 0.803 120.939 120.200 -0.106 0.000 2.208 58 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 58 E C 2.001 178.584 176.600 -0.028 0.000 0.988 58 E CA 0.922 57.309 56.400 -0.022 0.000 0.828 58 E CB -0.017 29.688 29.700 0.009 0.000 0.763 58 E HN 0.531 nan 8.360 nan 0.000 0.478 59 K N -0.366 119.974 120.400 -0.100 0.000 2.167 59 K HA -0.011 4.308 4.320 -0.002 0.000 0.203 59 K C 1.767 178.475 176.600 0.180 0.000 1.052 59 K CA 0.448 56.718 56.287 -0.028 0.000 0.956 59 K CB 0.009 32.468 32.500 -0.068 0.000 0.735 59 K HN -0.010 nan 8.250 nan 0.000 0.451 60 F N 0.963 120.985 119.950 0.119 0.000 2.259 60 F HA -0.029 4.497 4.527 -0.001 0.000 0.298 60 F C 1.654 177.583 175.800 0.213 0.000 1.088 60 F CA 0.756 58.888 58.000 0.219 0.000 1.358 60 F CB -0.594 38.484 39.000 0.131 0.000 1.040 60 F HN -0.061 nan 8.300 nan 0.000 0.505 61 L N -0.747 120.651 121.223 0.290 0.000 2.275 61 L HA -0.125 4.214 4.340 -0.002 0.000 0.215 61 L C 2.456 179.393 176.870 0.112 0.000 1.119 61 L CA 0.502 55.450 54.840 0.179 0.000 0.790 61 L CB -0.523 41.604 42.059 0.113 0.000 0.919 61 L HN -0.068 nan 8.230 nan 0.000 0.443 62 R N -0.085 120.434 120.500 0.031 0.000 2.120 62 R HA -0.083 4.256 4.340 -0.002 0.000 0.234 62 R C 0.197 176.399 176.300 -0.164 0.000 1.123 62 R CA 0.681 56.714 56.100 -0.113 0.000 0.975 62 R CB -0.755 29.409 30.300 -0.228 0.000 0.866 62 R HN 0.262 nan 8.270 nan 0.000 0.446 63 Y N 0.790 121.129 120.300 0.065 0.000 2.511 63 Y HA -0.056 4.493 4.550 -0.001 0.000 0.332 63 Y C 1.730 177.649 175.900 0.031 0.000 1.177 63 Y CA 0.103 58.227 58.100 0.041 0.000 1.422 63 Y CB 0.274 38.754 38.460 0.032 0.000 1.271 63 Y HN -0.015 nan 8.280 nan 0.000 0.550 64 N N 1.671 120.472 118.700 0.168 0.000 2.148 64 N HA 0.028 4.767 4.740 -0.002 0.000 0.186 64 N C -1.361 174.199 175.510 0.083 0.000 1.031 64 N CA 0.276 53.383 53.050 0.095 0.000 0.848 64 N CB -0.737 37.790 38.487 0.067 0.000 1.005 64 N HN 0.623 nan 8.380 nan 0.000 0.427 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.127 63.100 0.045 0.000 0.000 65 P CB 0.000 31.719 31.700 0.032 0.000 0.000