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 3d33_1_B DATA FIRST_RESID 34 DATA SEQUENCE PVKDVELDGR WDXXXXXXXX NCPITVFTDG YLLTLKNASP DRDXTIRITD DATA SEQUENCE XAKGGVVYEN DIPEVQSAYI TISIANFPAE EYKLEITGTP SGHLTGYFTK DATA SEQUENCE E 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.245 177.300 -0.092 0.000 1.155 34 P CA 0.000 63.049 63.100 -0.085 0.000 0.800 34 P CB 0.000 31.670 31.700 -0.051 0.000 0.726 35 V N -2.367 117.464 119.914 -0.139 0.000 3.155 35 V HA 1.035 5.152 4.120 -0.005 0.000 0.313 35 V C -0.393 175.667 176.094 -0.056 0.000 1.162 35 V CA -0.756 61.475 62.300 -0.114 0.000 1.048 35 V CB 1.498 33.129 31.823 -0.320 0.000 1.092 35 V HN 0.724 nan 8.190 nan 0.000 0.447 36 K N 0.423 120.835 120.400 0.021 0.000 2.307 36 K HA 0.602 4.919 4.320 -0.005 0.000 0.263 36 K C -0.596 176.063 176.600 0.098 0.000 0.973 36 K CA -0.620 55.695 56.287 0.047 0.000 0.846 36 K CB 0.757 33.292 32.500 0.059 0.000 1.100 36 K HN 0.874 nan 8.250 nan 0.000 0.438 37 D N 1.086 121.535 120.400 0.083 0.000 2.414 37 D HA 0.216 4.853 4.640 -0.005 0.000 0.242 37 D C -0.294 176.066 176.300 0.100 0.000 1.129 37 D CA -0.123 53.943 54.000 0.111 0.000 0.885 37 D CB 1.598 42.443 40.800 0.075 0.000 1.198 37 D HN 0.226 nan 8.370 nan 0.000 0.437 38 V N 1.907 121.875 119.914 0.090 0.000 2.311 38 V HA 0.069 4.186 4.120 -0.005 0.000 0.275 38 V C 0.439 176.579 176.094 0.077 0.000 1.022 38 V CA -0.659 61.696 62.300 0.092 0.000 0.830 38 V CB 1.243 33.104 31.823 0.064 0.000 1.012 38 V HN 0.444 nan 8.190 nan 0.000 0.452 39 E N 5.947 126.203 120.200 0.093 0.000 2.384 39 E HA 0.368 4.715 4.350 -0.005 0.000 0.266 39 E C -0.665 175.980 176.600 0.076 0.000 1.012 39 E CA -0.088 56.358 56.400 0.077 0.000 0.901 39 E CB 0.924 30.675 29.700 0.084 0.000 0.967 39 E HN 0.582 nan 8.360 nan 0.000 0.435 40 L N 4.026 125.278 121.223 0.048 0.000 2.346 40 L HA 0.611 4.948 4.340 -0.005 0.000 0.276 40 L C -0.056 176.847 176.870 0.055 0.000 1.006 40 L CA -0.898 53.965 54.840 0.039 0.000 0.817 40 L CB 2.086 44.138 42.059 -0.012 0.000 1.272 40 L HN 0.582 nan 8.230 nan 0.000 0.421 41 D N 1.616 122.062 120.400 0.077 0.000 2.575 41 D HA 0.757 5.393 4.640 -0.005 0.000 0.236 41 D C -0.031 176.330 176.300 0.101 0.000 1.075 41 D CA -0.026 54.024 54.000 0.084 0.000 0.860 41 D CB 2.884 43.737 40.800 0.090 0.000 1.475 41 D HN 0.751 nan 8.370 nan 0.000 0.474 42 G N 0.707 109.569 108.800 0.105 0.000 2.332 42 G HA2 0.156 4.112 3.960 -0.005 0.000 0.265 42 G HA3 0.156 4.112 3.960 -0.005 0.000 0.265 42 G C -1.552 173.438 174.900 0.150 0.000 1.329 42 G CA -0.983 44.196 45.100 0.132 0.000 0.949 42 G HN 0.467 nan 8.290 nan 0.000 0.476 43 R N -0.469 120.150 120.500 0.198 0.000 2.513 43 R HA 0.547 4.883 4.340 -0.005 0.000 0.301 43 R C -1.568 174.911 176.300 0.299 0.000 0.968 43 R CA -0.902 55.311 56.100 0.187 0.000 0.872 43 R CB 1.370 31.739 30.300 0.116 0.000 1.177 43 R HN 0.649 nan 8.270 nan 0.000 0.444 44 W N 6.837 128.163 121.300 0.043 0.000 2.291 44 W HA 0.228 4.890 4.660 0.004 0.000 0.288 44 W C -1.148 175.388 176.519 0.028 0.000 0.976 44 W CA -0.569 56.798 57.345 0.036 0.000 1.744 44 W CB 0.891 30.370 29.460 0.033 0.000 1.815 44 W HN 0.664 nan 8.180 nan 0.000 0.396 55 C N 4.225 123.547 119.300 0.037 0.000 2.523 55 C HA 0.300 4.757 4.460 -0.005 0.000 0.406 55 C C -0.044 174.926 174.990 -0.032 0.000 1.449 55 C CA 0.094 59.121 59.018 0.016 0.000 1.588 55 C CB 0.079 27.808 27.740 -0.017 0.000 2.514 55 C HN 0.786 nan 8.230 nan 0.000 0.606 56 P HA 0.074 nan 4.420 nan 0.000 0.236 56 P C 0.090 177.300 177.300 -0.150 0.000 1.177 56 P CA 0.911 63.975 63.100 -0.060 0.000 0.773 56 P CB -0.076 31.634 31.700 0.017 0.000 0.878 57 I N 1.413 121.807 120.570 -0.293 0.000 2.336 57 I HA 0.243 4.410 4.170 -0.005 0.000 0.292 57 I C 0.659 176.658 176.117 -0.197 0.000 0.991 57 I CA -0.357 60.744 61.300 -0.333 0.000 1.227 57 I CB 0.925 38.553 38.000 -0.619 0.000 1.366 57 I HN -0.077 nan 8.210 nan 0.000 0.466 58 T N 3.225 117.700 114.554 -0.132 0.000 2.906 58 T HA 0.829 5.176 4.350 -0.005 0.000 0.295 58 T C -0.631 174.009 174.700 -0.100 0.000 1.061 58 T CA -0.724 61.337 62.100 -0.066 0.000 1.000 58 T CB 2.309 71.187 68.868 0.016 0.000 1.103 58 T HN 0.193 nan 8.240 nan 0.000 0.486 59 V N 2.944 122.812 119.914 -0.077 0.000 2.709 59 V HA 0.816 4.932 4.120 -0.005 0.000 0.308 59 V C -1.028 175.042 176.094 -0.040 0.000 1.062 59 V CA -0.990 61.205 62.300 -0.175 0.000 0.901 59 V CB 1.423 33.142 31.823 -0.174 0.000 1.003 59 V HN 1.030 nan 8.190 nan 0.000 0.425 60 F N 0.879 120.764 119.950 -0.108 0.000 2.629 60 F HA 0.941 5.465 4.527 -0.004 0.000 0.316 60 F C -0.150 175.558 175.800 -0.153 0.000 1.081 60 F CA -0.928 57.011 58.000 -0.101 0.000 0.954 60 F CB 1.778 40.739 39.000 -0.064 0.000 1.337 60 F HN 0.454 nan 8.300 nan 0.000 0.474 61 T N -0.856 113.782 114.554 0.141 0.000 2.829 61 T HA 0.526 4.873 4.350 -0.005 0.000 0.280 61 T C -1.638 173.132 174.700 0.116 0.000 0.999 61 T CA -0.485 61.620 62.100 0.009 0.000 0.983 61 T CB 1.691 70.473 68.868 -0.144 0.000 0.968 61 T HN 0.795 nan 8.240 nan 0.000 0.446 62 D N 1.377 121.828 120.400 0.085 0.000 2.389 62 D HA 0.518 5.155 4.640 -0.005 0.000 0.256 62 D C 1.153 177.459 176.300 0.010 0.000 1.239 62 D CA 0.803 54.844 54.000 0.068 0.000 0.925 62 D CB 0.389 41.262 40.800 0.121 0.000 1.145 62 D HN 1.030 nan 8.370 nan 0.000 0.542 63 G N 2.869 111.669 108.800 -0.001 0.000 2.602 63 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.310 63 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.310 63 G C 0.905 175.777 174.900 -0.045 0.000 1.183 63 G CA 0.874 45.965 45.100 -0.016 0.000 0.979 63 G HN 1.040 nan 8.290 nan 0.000 0.545 64 Y N -0.514 119.744 120.300 -0.072 0.000 2.658 64 Y HA 0.733 5.280 4.550 -0.005 0.000 0.276 64 Y C 0.748 176.535 175.900 -0.188 0.000 1.167 64 Y CA 0.919 58.944 58.100 -0.125 0.000 1.230 64 Y CB 0.450 38.842 38.460 -0.113 0.000 1.144 64 Y HN 0.945 nan 8.280 nan 0.000 0.529 65 L N 1.174 122.297 121.223 -0.167 0.000 2.333 65 L HA 0.675 5.011 4.340 -0.005 0.000 0.280 65 L C -0.589 176.125 176.870 -0.260 0.000 1.004 65 L CA -1.429 53.285 54.840 -0.209 0.000 0.820 65 L CB 1.956 43.934 42.059 -0.136 0.000 1.247 65 L HN 0.459 nan 8.230 nan 0.000 0.416 66 L N 4.196 125.195 121.223 -0.374 0.000 2.289 66 L HA 0.627 4.964 4.340 -0.005 0.000 0.285 66 L C -0.689 175.889 176.870 -0.487 0.000 1.049 66 L CA 0.030 54.596 54.840 -0.457 0.000 0.804 66 L CB 1.391 43.111 42.059 -0.565 0.000 1.195 66 L HN 0.663 nan 8.230 nan 0.000 0.428 67 T N 6.202 120.369 114.554 -0.645 0.000 2.812 67 T HA 0.420 4.766 4.350 -0.005 0.000 0.282 67 T C -0.742 173.520 174.700 -0.731 0.000 0.990 67 T CA -0.299 61.340 62.100 -0.770 0.000 0.960 67 T CB 1.392 69.666 68.868 -0.990 0.000 0.948 67 T HN 0.504 nan 8.240 nan 0.000 0.438 68 L N 3.837 124.748 121.223 -0.520 0.000 2.322 68 L HA 0.646 4.983 4.340 -0.005 0.000 0.281 68 L C -0.736 175.992 176.870 -0.237 0.000 1.014 68 L CA -0.570 54.057 54.840 -0.355 0.000 0.815 68 L CB 0.841 42.733 42.059 -0.278 0.000 1.247 68 L HN 0.459 nan 8.230 nan 0.000 0.421 69 K N 3.469 123.786 120.400 -0.139 0.000 2.316 69 K HA 0.409 4.726 4.320 -0.005 0.000 0.251 69 K C -1.277 175.293 176.600 -0.051 0.000 0.934 69 K CA -0.969 55.309 56.287 -0.015 0.000 0.802 69 K CB 1.912 34.449 32.500 0.061 0.000 1.171 69 K HN 0.410 nan 8.250 nan 0.000 0.426 70 N N 1.227 119.918 118.700 -0.015 0.000 2.491 70 N HA 0.236 4.973 4.740 -0.005 0.000 0.274 70 N C -0.240 175.280 175.510 0.016 0.000 1.023 70 N CA -0.312 52.720 53.050 -0.030 0.000 0.902 70 N CB 1.747 40.227 38.487 -0.011 0.000 1.267 70 N HN 0.688 nan 8.380 nan 0.000 0.503 71 A N 2.270 125.096 122.820 0.010 0.000 2.168 71 A HA 0.039 4.356 4.320 -0.005 0.000 0.215 71 A C 0.621 178.232 177.584 0.045 0.000 1.152 71 A CA 1.022 53.075 52.037 0.027 0.000 0.716 71 A CB -0.168 18.844 19.000 0.021 0.000 0.794 71 A HN 0.701 nan 8.150 nan 0.000 0.465 72 S N -0.782 114.958 115.700 0.067 0.000 2.317 72 S HA 0.465 4.932 4.470 -0.005 0.000 0.144 72 S C -3.241 171.431 174.600 0.120 0.000 1.660 72 S CA -1.378 56.875 58.200 0.089 0.000 1.273 72 S CB 0.523 63.784 63.200 0.101 0.000 1.330 72 S HN 0.010 nan 8.310 nan 0.000 0.395 73 P HA 0.211 nan 4.420 nan 0.000 0.262 73 P C -0.150 177.208 177.300 0.097 0.000 1.199 73 P CA 0.446 63.609 63.100 0.106 0.000 0.763 73 P CB 0.450 32.195 31.700 0.075 0.000 0.790 74 D N 2.295 122.763 120.400 0.113 0.000 2.530 74 D HA 0.040 4.677 4.640 -0.005 0.000 0.290 74 D C 0.050 176.372 176.300 0.036 0.000 1.398 74 D CA -0.174 53.867 54.000 0.068 0.000 0.848 74 D CB 0.279 41.118 40.800 0.065 0.000 1.279 74 D HN 0.414 nan 8.370 nan 0.000 0.483 75 R N -0.304 120.230 120.500 0.056 0.000 2.664 75 R HA 0.432 4.769 4.340 -0.005 0.000 0.266 75 R C -1.555 174.774 176.300 0.047 0.000 1.046 75 R CA -0.640 55.468 56.100 0.014 0.000 0.885 75 R CB 0.780 31.040 30.300 -0.067 0.000 1.254 75 R HN -0.323 nan 8.270 nan 0.000 0.465 79 I N 2.400 123.017 120.570 0.078 0.000 2.433 79 I HA 0.683 4.850 4.170 -0.005 0.000 0.292 79 I C 0.046 176.264 176.117 0.168 0.000 1.001 79 I CA -0.750 60.620 61.300 0.117 0.000 1.119 79 I CB 1.972 40.075 38.000 0.171 0.000 1.289 79 I HN 0.361 nan 8.210 nan 0.000 0.438 80 R N 6.741 127.321 120.500 0.134 0.000 2.574 80 R HA 0.703 5.040 4.340 -0.005 0.000 0.288 80 R C -1.828 174.555 176.300 0.138 0.000 1.004 80 R CA -0.504 55.679 56.100 0.138 0.000 0.895 80 R CB 1.642 31.979 30.300 0.062 0.000 1.191 80 R HN 0.606 nan 8.270 nan 0.000 0.444 81 I N 3.037 123.708 120.570 0.169 0.000 2.433 81 I HA 0.372 4.539 4.170 -0.005 0.000 0.292 81 I C -0.612 175.543 176.117 0.064 0.000 1.001 81 I CA -0.695 60.675 61.300 0.117 0.000 1.119 81 I CB 2.515 40.589 38.000 0.124 0.000 1.289 81 I HN 0.558 nan 8.210 nan 0.000 0.438 82 T N 3.502 118.097 114.554 0.069 0.000 2.848 82 T HA 0.287 4.634 4.350 -0.005 0.000 0.285 82 T C -0.514 174.201 174.700 0.025 0.000 0.995 82 T CA -0.756 61.369 62.100 0.042 0.000 0.970 82 T CB 1.593 70.471 68.868 0.017 0.000 0.976 82 T HN 0.743 nan 8.240 nan 0.000 0.441 86 K N -0.492 119.864 120.400 -0.073 0.000 2.450 86 K HA 0.389 4.706 4.320 -0.005 0.000 0.206 86 K C 0.956 177.533 176.600 -0.038 0.000 1.148 86 K CA 0.463 56.723 56.287 -0.046 0.000 1.014 86 K CB 1.223 33.701 32.500 -0.036 0.000 0.966 86 K HN 1.225 nan 8.250 nan 0.000 0.566 87 G N 1.922 110.694 108.800 -0.047 0.000 2.176 87 G HA2 -0.242 3.714 3.960 -0.005 0.000 0.252 87 G HA3 -0.242 3.714 3.960 -0.005 0.000 0.252 87 G C 0.251 175.140 174.900 -0.020 0.000 1.024 87 G CA 0.010 45.093 45.100 -0.029 0.000 0.755 87 G HN 0.412 nan 8.290 nan 0.000 0.507 88 G N -0.909 107.875 108.800 -0.026 0.000 2.390 88 G HA2 0.592 4.549 3.960 -0.005 0.000 0.270 88 G HA3 0.592 4.549 3.960 -0.005 0.000 0.270 88 G C 0.192 175.086 174.900 -0.010 0.000 1.211 88 G CA -0.085 45.007 45.100 -0.015 0.000 0.842 88 G HN 0.874 nan 8.290 nan 0.000 0.519 89 V N 3.021 122.931 119.914 -0.006 0.000 2.455 89 V HA 0.090 4.206 4.120 -0.005 0.000 0.273 89 V C 1.434 177.515 176.094 -0.022 0.000 1.045 89 V CA 0.021 62.319 62.300 -0.003 0.000 0.976 89 V CB 1.209 33.035 31.823 0.004 0.000 0.993 89 V HN 0.758 nan 8.190 nan 0.000 0.475 90 V N 2.704 122.580 119.914 -0.063 0.000 3.590 90 V HA 0.365 4.482 4.120 -0.005 0.000 0.265 90 V C 0.082 176.173 176.094 -0.004 0.000 1.239 90 V CA 0.418 62.633 62.300 -0.141 0.000 1.117 90 V CB -0.467 31.064 31.823 -0.487 0.000 0.818 90 V HN 0.701 nan 8.190 nan 0.000 0.451 91 Y N 1.863 122.108 120.300 -0.092 0.000 2.390 91 Y HA 0.605 5.152 4.550 -0.005 0.000 0.324 91 Y C -1.194 174.708 175.900 0.004 0.000 1.151 91 Y CA -1.078 57.027 58.100 0.008 0.000 1.053 91 Y CB 1.507 40.029 38.460 0.104 0.000 1.277 91 Y HN 0.545 nan 8.280 nan 0.000 0.432 92 E N 4.339 124.333 120.200 -0.344 0.000 2.308 92 E HA 0.508 4.855 4.350 -0.005 0.000 0.275 92 E C -2.110 174.242 176.600 -0.413 0.000 0.890 92 E CA -1.145 55.117 56.400 -0.231 0.000 0.754 92 E CB 2.430 32.074 29.700 -0.094 0.000 1.207 92 E HN 0.428 nan 8.360 nan 0.000 0.426 93 N N 2.207 120.762 118.700 -0.241 0.000 2.425 93 N HA 0.205 4.942 4.740 -0.005 0.000 0.289 93 N C -1.915 173.565 175.510 -0.050 0.000 1.074 93 N CA -0.515 52.421 53.050 -0.191 0.000 0.905 93 N CB 1.852 40.226 38.487 -0.188 0.000 1.586 93 N HN 0.488 nan 8.380 nan 0.000 0.490 94 D N 2.979 123.352 120.400 -0.046 0.000 2.313 94 D HA 0.352 4.989 4.640 -0.005 0.000 0.239 94 D C -0.007 176.292 176.300 -0.001 0.000 1.142 94 D CA 0.124 54.116 54.000 -0.014 0.000 0.847 94 D CB 1.038 41.827 40.800 -0.018 0.000 1.082 94 D HN 0.456 nan 8.370 nan 0.000 0.480 95 I N 4.444 125.026 120.570 0.020 0.000 2.355 95 I HA 0.227 4.394 4.170 -0.005 0.000 0.288 95 I C -2.153 173.983 176.117 0.032 0.000 0.999 95 I CA -1.975 59.342 61.300 0.027 0.000 1.163 95 I CB 1.617 39.640 38.000 0.038 0.000 1.316 95 I HN 0.010 nan 8.210 nan 0.000 0.454 96 P HA 0.025 nan 4.420 nan 0.000 0.269 96 P C 0.776 178.099 177.300 0.037 0.000 1.215 96 P CA -0.251 62.865 63.100 0.026 0.000 0.780 96 P CB 0.758 32.470 31.700 0.019 0.000 0.898 97 E N 1.538 121.761 120.200 0.038 0.000 2.086 97 E HA -0.247 4.100 4.350 -0.005 0.000 0.200 97 E C 1.434 178.063 176.600 0.048 0.000 1.012 97 E CA 2.235 58.664 56.400 0.049 0.000 0.812 97 E CB -0.252 29.471 29.700 0.039 0.000 0.743 97 E HN 0.285 nan 8.360 nan 0.000 0.453 98 V N -1.303 118.633 119.914 0.036 0.000 2.594 98 V HA -0.209 3.908 4.120 -0.005 0.000 0.253 98 V C 1.640 177.758 176.094 0.040 0.000 1.069 98 V CA 1.981 64.302 62.300 0.034 0.000 1.082 98 V CB -0.536 31.302 31.823 0.026 0.000 0.680 98 V HN 0.227 nan 8.190 nan 0.000 0.469 99 Q N 1.043 120.868 119.800 0.042 0.000 2.247 99 Q HA 0.183 4.520 4.340 -0.005 0.000 0.204 99 Q C 1.943 177.975 176.000 0.054 0.000 0.872 99 Q CA 0.610 56.442 55.803 0.048 0.000 0.951 99 Q CB 0.439 29.200 28.738 0.038 0.000 1.099 99 Q HN 0.878 nan 8.270 nan 0.000 0.501 100 S N -0.902 114.832 115.700 0.058 0.000 2.603 100 S HA 0.136 4.603 4.470 -0.005 0.000 0.220 100 S C 1.824 176.459 174.600 0.058 0.000 0.967 100 S CA 0.326 58.562 58.200 0.060 0.000 0.920 100 S CB 0.244 63.495 63.200 0.087 0.000 0.773 100 S HN 0.331 nan 8.310 nan 0.000 0.529 101 A N 0.314 123.180 122.820 0.076 0.000 2.067 101 A HA 0.254 4.571 4.320 -0.005 0.000 0.219 101 A C 0.547 178.218 177.584 0.144 0.000 1.158 101 A CA 0.669 52.760 52.037 0.089 0.000 0.661 101 A CB -0.349 18.700 19.000 0.083 0.000 0.801 101 A HN 0.809 nan 8.150 nan 0.000 0.452 102 Y N -1.014 119.266 120.300 -0.033 0.000 2.314 102 Y HA 0.507 5.054 4.550 -0.005 0.000 0.317 102 Y C -1.885 173.982 175.900 -0.056 0.000 1.234 102 Y CA -1.386 56.681 58.100 -0.055 0.000 1.111 102 Y CB 0.944 39.380 38.460 -0.040 0.000 1.283 102 Y HN 0.002 nan 8.280 nan 0.000 0.418 103 I N 5.392 125.615 120.570 -0.579 0.000 2.656 103 I HA 0.405 4.572 4.170 -0.005 0.000 0.292 103 I C -0.554 175.166 176.117 -0.662 0.000 1.144 103 I CA -0.458 60.553 61.300 -0.482 0.000 1.038 103 I CB 2.292 40.154 38.000 -0.230 0.000 1.244 103 I HN 0.736 nan 8.210 nan 0.000 0.420 104 T N 4.289 118.520 114.554 -0.539 0.000 2.856 104 T HA 0.866 5.212 4.350 -0.005 0.000 0.283 104 T C -0.553 173.963 174.700 -0.307 0.000 1.008 104 T CA -0.632 61.208 62.100 -0.434 0.000 0.997 104 T CB 2.052 70.707 68.868 -0.356 0.000 0.992 104 T HN 0.360 nan 8.240 nan 0.000 0.454 105 I N 2.075 122.432 120.570 -0.355 0.000 2.512 105 I HA 0.327 4.494 4.170 -0.005 0.000 0.287 105 I C 0.151 176.032 176.117 -0.394 0.000 1.069 105 I CA -0.922 60.140 61.300 -0.396 0.000 1.056 105 I CB 2.234 39.861 38.000 -0.622 0.000 1.229 105 I HN 0.731 nan 8.210 nan 0.000 0.429 106 S N 6.131 121.630 115.700 -0.336 0.000 2.481 106 S HA 0.330 4.797 4.470 -0.005 0.000 0.276 106 S C 0.847 175.049 174.600 -0.663 0.000 1.247 106 S CA -0.500 57.476 58.200 -0.373 0.000 1.053 106 S CB 0.310 63.358 63.200 -0.254 0.000 0.925 106 S HN 0.596 nan 8.310 nan 0.000 0.491 107 I N 3.072 123.226 120.570 -0.694 0.000 3.928 107 I HA 0.411 4.578 4.170 -0.005 0.000 0.335 107 I C 1.582 177.322 176.117 -0.628 0.000 1.325 107 I CA -0.119 60.548 61.300 -1.056 0.000 1.107 107 I CB -0.180 37.481 38.000 -0.565 0.000 1.014 107 I HN 0.588 nan 8.210 nan 0.000 0.400 108 A N 2.066 124.648 122.820 -0.397 0.000 2.019 108 A HA -0.110 4.207 4.320 -0.005 0.000 0.219 108 A C 1.559 179.073 177.584 -0.117 0.000 1.164 108 A CA 1.766 53.690 52.037 -0.189 0.000 0.644 108 A CB -0.850 18.066 19.000 -0.139 0.000 0.805 108 A HN 0.668 nan 8.150 nan 0.000 0.449 109 N N -1.395 117.214 118.700 -0.152 0.000 2.204 109 N HA 0.242 4.979 4.740 -0.005 0.000 0.219 109 N C -0.871 174.742 175.510 0.171 0.000 1.151 109 N CA -0.415 52.639 53.050 0.006 0.000 0.867 109 N CB 0.443 38.940 38.487 0.016 0.000 1.043 109 N HN 0.243 nan 8.380 nan 0.000 0.516 110 F N 1.832 121.779 119.950 -0.005 0.000 2.443 110 F HA 0.309 4.833 4.527 -0.005 0.000 0.353 110 F C -1.695 174.169 175.800 0.106 0.000 1.101 110 F CA -3.485 54.519 58.000 0.007 0.000 1.226 110 F CB -0.189 38.682 39.000 -0.215 0.000 1.140 110 F HN -0.126 nan 8.300 nan 0.000 0.557 111 P HA 0.093 nan 4.420 nan 0.000 0.268 111 P C -0.821 176.664 177.300 0.309 0.000 1.208 111 P CA -0.328 62.928 63.100 0.261 0.000 0.777 111 P CB 0.402 32.216 31.700 0.190 0.000 0.875 112 A N 1.867 124.805 122.820 0.197 0.000 2.537 112 A HA 0.325 4.642 4.320 -0.005 0.000 0.260 112 A C 0.431 178.087 177.584 0.121 0.000 1.082 112 A CA 0.976 53.116 52.037 0.173 0.000 0.765 112 A CB -1.006 18.058 19.000 0.106 0.000 1.019 112 A HN 0.537 nan 8.150 nan 0.000 0.507 113 E N 1.189 121.463 120.200 0.124 0.000 2.411 113 E HA 0.276 4.622 4.350 -0.005 0.000 0.279 113 E C -1.157 175.320 176.600 -0.205 0.000 1.132 113 E CA -0.506 55.822 56.400 -0.119 0.000 0.876 113 E CB 0.506 30.007 29.700 -0.332 0.000 1.335 113 E HN 0.662 nan 8.360 nan 0.000 0.436 114 E N 1.013 121.018 120.200 -0.325 0.000 2.301 114 E HA 0.408 4.755 4.350 -0.005 0.000 0.275 114 E C -1.087 175.133 176.600 -0.634 0.000 1.030 114 E CA -0.372 55.851 56.400 -0.296 0.000 0.852 114 E CB 0.560 30.172 29.700 -0.147 0.000 1.060 114 E HN 0.395 nan 8.360 nan 0.000 0.401 115 Y N 1.948 121.999 120.300 -0.416 0.000 2.446 115 Y HA 0.282 4.829 4.550 -0.006 0.000 0.345 115 Y C -0.047 175.632 175.900 -0.368 0.000 0.984 115 Y CA -0.902 56.890 58.100 -0.514 0.000 1.058 115 Y CB 1.743 39.599 38.460 -1.007 0.000 1.220 115 Y HN 0.366 nan 8.280 nan 0.000 0.455 116 K N 3.110 123.446 120.400 -0.106 0.000 2.211 116 K HA 0.538 4.855 4.320 -0.005 0.000 0.275 116 K C -1.686 174.828 176.600 -0.143 0.000 1.024 116 K CA -0.705 55.401 56.287 -0.303 0.000 0.887 116 K CB 0.780 33.155 32.500 -0.209 0.000 1.084 116 K HN 0.636 nan 8.250 nan 0.000 0.463 117 L N 3.916 125.049 121.223 -0.149 0.000 2.305 117 L HA 0.391 4.728 4.340 -0.005 0.000 0.284 117 L C -1.295 175.550 176.870 -0.041 0.000 1.013 117 L CA 0.135 54.989 54.840 0.022 0.000 0.819 117 L CB 1.484 43.634 42.059 0.152 0.000 1.227 117 L HN 0.685 nan 8.230 nan 0.000 0.417 118 E N 5.676 125.878 120.200 0.003 0.000 2.199 118 E HA 0.519 4.866 4.350 -0.005 0.000 0.265 118 E C -1.315 175.271 176.600 -0.023 0.000 0.882 118 E CA -0.495 55.909 56.400 0.007 0.000 0.759 118 E CB 2.342 32.061 29.700 0.031 0.000 1.148 118 E HN 0.516 nan 8.360 nan 0.000 0.412 119 I N 2.330 122.878 120.570 -0.037 0.000 2.410 119 I HA 0.233 4.400 4.170 -0.005 0.000 0.286 119 I C -0.119 176.028 176.117 0.050 0.000 1.009 119 I CA -0.418 60.873 61.300 -0.015 0.000 1.111 119 I CB 1.822 39.767 38.000 -0.092 0.000 1.262 119 I HN 0.414 nan 8.210 nan 0.000 0.443 120 T N 1.815 116.395 114.554 0.043 0.000 2.885 120 T HA 0.864 5.211 4.350 -0.005 0.000 0.285 120 T C -0.097 174.684 174.700 0.135 0.000 1.019 120 T CA -0.850 61.257 62.100 0.011 0.000 1.010 120 T CB 1.917 70.660 68.868 -0.208 0.000 1.022 120 T HN 0.643 nan 8.240 nan 0.000 0.466 121 G N 0.535 109.315 108.800 -0.035 0.000 2.473 121 G HA2 0.616 4.572 3.960 -0.005 0.000 0.321 121 G HA3 0.616 4.572 3.960 -0.005 0.000 0.321 121 G C -0.948 173.857 174.900 -0.158 0.000 1.200 121 G CA -0.811 44.179 45.100 -0.184 0.000 0.963 121 G HN 0.838 nan 8.290 nan 0.000 0.483 122 T N 2.256 116.739 114.554 -0.119 0.000 2.807 122 T HA 0.463 4.810 4.350 -0.005 0.000 0.279 122 T C -1.395 173.242 174.700 -0.104 0.000 0.993 122 T CA -0.996 61.050 62.100 -0.090 0.000 0.970 122 T CB 2.422 71.262 68.868 -0.047 0.000 0.950 122 T HN 0.423 nan 8.240 nan 0.000 0.441 123 P HA 0.074 nan 4.420 nan 0.000 0.236 123 P C 0.210 177.450 177.300 -0.100 0.000 1.177 123 P CA 0.183 63.235 63.100 -0.081 0.000 0.773 123 P CB 0.343 32.005 31.700 -0.064 0.000 0.878 124 S N -1.903 113.696 115.700 -0.167 0.000 2.638 124 S HA 0.709 5.176 4.470 -0.005 0.000 0.274 124 S C -0.518 173.858 174.600 -0.372 0.000 1.157 124 S CA -0.084 58.005 58.200 -0.186 0.000 0.826 124 S CB 1.642 64.759 63.200 -0.138 0.000 1.139 124 S HN 0.354 nan 8.310 nan 0.000 0.474 125 G N 0.149 108.786 108.800 -0.271 0.000 3.014 125 G HA2 0.316 4.273 3.960 -0.005 0.000 0.683 125 G HA3 0.316 4.273 3.960 -0.005 0.000 0.683 125 G C -1.170 173.803 174.900 0.122 0.000 1.271 125 G CA -0.524 44.387 45.100 -0.316 0.000 0.843 125 G HN 1.424 nan 8.290 nan 0.000 0.612 126 H N 1.070 120.305 119.070 0.276 0.000 3.240 126 H HA 0.576 5.126 4.556 -0.009 0.000 0.329 126 H C -0.659 174.810 175.328 0.235 0.000 1.024 126 H CA -0.824 55.368 56.048 0.240 0.000 1.487 126 H CB 0.870 30.702 29.762 0.117 0.000 1.909 126 H HN 0.583 nan 8.280 nan 0.000 0.465 127 L N 4.394 125.866 121.223 0.415 0.000 2.365 127 L HA 0.602 4.939 4.340 -0.005 0.000 0.273 127 L C -0.523 176.470 176.870 0.205 0.000 1.000 127 L CA -0.635 54.351 54.840 0.243 0.000 0.819 127 L CB 2.418 44.512 42.059 0.058 0.000 1.284 127 L HN 0.583 nan 8.230 nan 0.000 0.418 128 T N 0.939 115.576 114.554 0.137 0.000 2.893 128 T HA 0.771 5.118 4.350 -0.005 0.000 0.293 128 T C -0.151 174.540 174.700 -0.015 0.000 1.027 128 T CA -0.659 61.466 62.100 0.041 0.000 0.988 128 T CB 2.139 71.035 68.868 0.047 0.000 1.043 128 T HN 0.804 nan 8.240 nan 0.000 0.461 129 G N 0.800 109.518 108.800 -0.137 0.000 2.727 129 G HA2 0.717 4.674 3.960 -0.005 0.000 0.289 129 G HA3 0.717 4.674 3.960 -0.005 0.000 0.289 129 G C -2.342 172.369 174.900 -0.315 0.000 1.418 129 G CA -0.665 44.402 45.100 -0.056 0.000 0.818 129 G HN 0.548 nan 8.290 nan 0.000 0.486 130 Y N -0.829 119.556 120.300 0.141 0.000 2.524 130 Y HA 0.693 5.240 4.550 -0.005 0.000 0.347 130 Y C -0.365 175.668 175.900 0.221 0.000 1.005 130 Y CA -0.815 57.352 58.100 0.112 0.000 1.025 130 Y CB 2.564 41.045 38.460 0.035 0.000 1.275 130 Y HN 0.734 nan 8.280 nan 0.000 0.460 131 F N -1.682 118.413 119.950 0.241 0.000 2.645 131 F HA 0.865 5.388 4.527 -0.006 0.000 0.310 131 F C -1.236 174.705 175.800 0.235 0.000 1.102 131 F CA -1.050 57.065 58.000 0.191 0.000 0.952 131 F CB 1.637 40.716 39.000 0.132 0.000 1.326 131 F HN 0.268 nan 8.300 nan 0.000 0.456 132 T N 1.809 116.568 114.554 0.342 0.000 2.807 132 T HA 0.416 4.763 4.350 -0.005 0.000 0.279 132 T C -1.009 173.911 174.700 0.367 0.000 0.993 132 T CA -0.669 61.575 62.100 0.241 0.000 0.970 132 T CB 1.348 70.302 68.868 0.143 0.000 0.950 132 T HN 0.728 nan 8.240 nan 0.000 0.441 133 K N 3.105 123.740 120.400 0.392 0.000 2.227 133 K HA 0.352 4.669 4.320 -0.005 0.000 0.280 133 K C 0.021 176.752 176.600 0.219 0.000 1.041 133 K CA -0.204 56.291 56.287 0.346 0.000 0.905 133 K CB 0.606 33.366 32.500 0.433 0.000 1.068 133 K HN 0.536 nan 8.250 nan 0.000 0.470 134 E N 0.000 120.293 120.200 0.156 0.000 2.725 134 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 134 E CA 0.000 56.464 56.400 0.107 0.000 0.976 134 E CB 0.000 29.750 29.700 0.083 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440