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 2f5y_1_B DATA FIRST_RESID 14 DATA SEQUENCE MRYRQITIPR GKDGFGFTIC CDSPVRVQAV DSGGPAERAG LQQLDTVLQL DATA SEQUENCE NERPVEHWKC VELAHEIRSC PSEIILLVWR MV 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 14 M HA 0.000 nan 4.480 nan 0.000 0.227 14 M C 0.000 176.193 176.300 -0.179 0.000 1.140 14 M CA 0.000 55.223 55.300 -0.128 0.000 0.988 14 M CB 0.000 32.552 32.600 -0.081 0.000 1.302 15 R N -0.091 120.288 120.500 -0.203 0.000 2.854 15 R HA 0.613 4.953 4.340 0.001 0.000 0.271 15 R C -1.832 174.303 176.300 -0.274 0.000 0.994 15 R CA -0.310 55.681 56.100 -0.182 0.000 0.945 15 R CB 1.880 32.143 30.300 -0.062 0.000 1.194 15 R HN 0.038 nan 8.270 nan 0.000 0.476 16 Y N 1.359 121.644 120.300 -0.025 0.000 2.323 16 Y HA 0.504 5.054 4.550 0.001 0.000 0.331 16 Y C 0.319 176.198 175.900 -0.034 0.000 1.092 16 Y CA -0.637 57.444 58.100 -0.031 0.000 1.150 16 Y CB 1.293 39.735 38.460 -0.030 0.000 1.200 16 Y HN 0.206 nan 8.280 nan 0.000 0.472 17 R N 2.064 122.629 120.500 0.109 0.000 2.628 17 R HA 0.254 4.594 4.340 0.001 0.000 0.288 17 R C -1.231 175.080 176.300 0.019 0.000 0.980 17 R CA -0.998 55.127 56.100 0.043 0.000 0.891 17 R CB 2.192 32.492 30.300 -0.000 0.000 1.188 17 R HN 0.750 nan 8.270 nan 0.000 0.450 18 Q N 3.500 123.301 119.800 0.000 0.000 2.303 18 Q HA 0.373 4.714 4.340 0.001 0.000 0.257 18 Q C -0.744 175.233 176.000 -0.038 0.000 0.941 18 Q CA -0.464 55.324 55.803 -0.024 0.000 0.931 18 Q CB 0.881 29.603 28.738 -0.026 0.000 1.215 18 Q HN 0.364 nan 8.270 nan 0.000 0.437 19 I N 3.724 124.258 120.570 -0.060 0.000 2.418 19 I HA 0.269 4.439 4.170 0.001 0.000 0.287 19 I C -0.325 175.750 176.117 -0.070 0.000 1.008 19 I CA -0.494 60.764 61.300 -0.070 0.000 1.104 19 I CB 1.511 39.446 38.000 -0.110 0.000 1.264 19 I HN 0.529 nan 8.210 nan 0.000 0.438 20 T N 7.368 121.898 114.554 -0.041 0.000 2.767 20 T HA 0.648 4.998 4.350 0.001 0.000 0.284 20 T C 0.233 174.937 174.700 0.006 0.000 0.973 20 T CA -0.254 61.833 62.100 -0.022 0.000 0.996 20 T CB 1.092 69.957 68.868 -0.005 0.000 0.927 20 T HN 0.288 nan 8.240 nan 0.000 0.456 21 I N 6.062 126.651 120.570 0.033 0.000 2.410 21 I HA 0.345 4.516 4.170 0.001 0.000 0.286 21 I C -2.359 173.920 176.117 0.270 0.000 1.009 21 I CA -2.740 58.639 61.300 0.132 0.000 1.111 21 I CB 2.276 40.366 38.000 0.149 0.000 1.262 21 I HN 0.313 nan 8.210 nan 0.000 0.443 22 P HA 0.180 nan 4.420 nan 0.000 0.279 22 P C -0.744 176.640 177.300 0.140 0.000 1.239 22 P CA -0.610 62.597 63.100 0.178 0.000 0.789 22 P CB 1.064 32.814 31.700 0.083 0.000 0.933 23 R N 1.960 122.445 120.500 -0.024 0.000 2.442 23 R HA 0.419 4.759 4.340 0.001 0.000 0.291 23 R C 0.611 176.757 176.300 -0.256 0.000 1.069 23 R CA -0.068 55.741 56.100 -0.486 0.000 1.022 23 R CB -0.068 29.871 30.300 -0.602 0.000 0.976 23 R HN 0.629 nan 8.270 nan 0.000 0.443 24 G N 1.676 110.322 108.800 -0.258 0.000 2.535 24 G HA2 0.266 4.227 3.960 0.001 0.000 0.282 24 G HA3 0.266 4.227 3.960 0.001 0.000 0.282 24 G C 0.749 175.562 174.900 -0.146 0.000 1.350 24 G CA 0.119 45.136 45.100 -0.138 0.000 1.039 24 G HN 0.736 nan 8.290 nan 0.000 0.509 25 K N -1.834 118.511 120.400 -0.092 0.000 2.057 25 K HA 0.137 4.457 4.320 0.001 0.000 0.206 25 K C 1.805 178.352 176.600 -0.089 0.000 1.050 25 K CA 2.115 58.355 56.287 -0.078 0.000 0.935 25 K CB -1.257 31.213 32.500 -0.049 0.000 0.715 25 K HN 0.867 nan 8.250 nan 0.000 0.439 26 D N -0.419 119.930 120.400 -0.084 0.000 2.722 26 D HA 0.471 5.111 4.640 0.001 0.000 0.239 26 D C 1.005 177.242 176.300 -0.105 0.000 1.249 26 D CA 0.757 54.711 54.000 -0.076 0.000 0.830 26 D CB -1.017 39.756 40.800 -0.045 0.000 1.025 26 D HN 1.086 nan 8.370 nan 0.000 0.486 27 G N -0.566 108.118 108.800 -0.194 0.000 2.484 27 G HA2 -0.146 3.815 3.960 0.001 0.000 0.225 27 G HA3 -0.146 3.815 3.960 0.001 0.000 0.225 27 G C 0.391 175.062 174.900 -0.382 0.000 1.250 27 G CA 0.046 44.959 45.100 -0.311 0.000 0.926 27 G HN 0.593 nan 8.290 nan 0.000 0.581 28 F N 2.102 122.068 119.950 0.028 0.000 2.731 28 F HA 0.441 4.969 4.527 0.001 0.000 0.298 28 F C 2.044 177.976 175.800 0.219 0.000 1.106 28 F CA 1.193 59.280 58.000 0.144 0.000 1.329 28 F CB 0.694 39.867 39.000 0.288 0.000 1.100 28 F HN 1.781 nan 8.300 nan 0.000 0.592 29 G N 1.595 110.543 108.800 0.246 0.000 2.326 29 G HA2 -0.245 3.715 3.960 0.001 0.000 0.286 29 G HA3 -0.245 3.715 3.960 0.001 0.000 0.286 29 G C -0.388 174.716 174.900 0.341 0.000 1.096 29 G CA 0.215 45.440 45.100 0.209 0.000 1.003 29 G HN 0.489 nan 8.290 nan 0.000 0.503 30 F N -2.333 117.671 119.950 0.089 0.000 2.741 30 F HA 0.830 5.357 4.527 0.000 0.000 0.311 30 F C -0.540 175.293 175.800 0.054 0.000 1.149 30 F CA -1.010 57.026 58.000 0.060 0.000 0.930 30 F CB 0.805 39.834 39.000 0.049 0.000 1.312 30 F HN 0.163 nan 8.300 nan 0.000 0.450 31 T N 2.920 117.544 114.554 0.117 0.000 2.908 31 T HA 0.819 5.169 4.350 0.001 0.000 0.290 31 T C -0.609 174.171 174.700 0.134 0.000 1.034 31 T CA -0.596 61.513 62.100 0.015 0.000 1.010 31 T CB 1.647 70.536 68.868 0.036 0.000 1.068 31 T HN 0.759 nan 8.240 nan 0.000 0.481 32 I N -0.556 120.053 120.570 0.066 0.000 2.934 32 I HA 0.931 5.101 4.170 0.001 0.000 0.306 32 I C -0.643 175.513 176.117 0.065 0.000 1.110 32 I CA -1.130 60.235 61.300 0.108 0.000 1.019 32 I CB 1.978 40.052 38.000 0.123 0.000 1.227 32 I HN 0.825 nan 8.210 nan 0.000 0.434 33 C N 1.287 120.626 119.300 0.066 0.000 3.170 33 C HA 0.887 5.348 4.460 0.001 0.000 0.319 33 C C -0.106 174.913 174.990 0.048 0.000 1.260 33 C CA -0.988 58.059 59.018 0.048 0.000 1.374 33 C CB 0.512 28.276 27.740 0.040 0.000 1.739 33 C HN 1.429 nan 8.230 nan 0.000 0.479 34 C N 1.716 121.041 119.300 0.041 0.000 0.168 34 C HA 0.108 4.568 4.460 0.001 0.000 0.017 34 C C -0.930 174.090 174.990 0.050 0.000 0.171 34 C CA 0.134 59.177 59.018 0.041 0.000 0.499 34 C CB -1.149 26.614 27.740 0.038 0.000 3.212 34 C HN 1.092 nan 8.230 nan 0.000 1.118 35 D N 0.328 120.758 120.400 0.049 0.000 2.481 35 D HA 0.602 5.242 4.640 0.001 0.000 0.244 35 D C -0.249 176.092 176.300 0.069 0.000 1.057 35 D CA 0.306 54.342 54.000 0.061 0.000 0.848 35 D CB 1.723 42.553 40.800 0.049 0.000 1.388 35 D HN 0.914 nan 8.370 nan 0.000 0.475 36 S N 0.752 116.507 115.700 0.092 0.000 3.527 36 S HA -0.104 4.366 4.470 0.001 0.000 0.409 36 S C -2.221 172.429 174.600 0.083 0.000 0.900 36 S CA -0.281 57.983 58.200 0.107 0.000 1.320 36 S CB -1.458 61.809 63.200 0.112 0.000 0.915 36 S HN 0.421 nan 8.310 nan 0.000 0.575 37 P HA 0.604 nan 4.420 nan 0.000 0.283 37 P C -0.180 177.153 177.300 0.055 0.000 1.271 37 P CA -0.720 62.418 63.100 0.063 0.000 0.841 37 P CB 0.873 32.600 31.700 0.044 0.000 1.122 38 V N 1.639 121.587 119.914 0.056 0.000 2.607 38 V HA 0.338 4.458 4.120 0.001 0.000 0.289 38 V C 0.976 177.099 176.094 0.048 0.000 1.053 38 V CA -0.275 62.062 62.300 0.062 0.000 0.996 38 V CB 0.561 32.432 31.823 0.080 0.000 0.995 38 V HN 0.548 nan 8.190 nan 0.000 0.476 39 R N 2.259 122.791 120.500 0.054 0.000 2.711 39 R HA 0.627 4.967 4.340 0.001 0.000 0.284 39 R C -1.328 175.016 176.300 0.072 0.000 0.968 39 R CA -0.698 55.428 56.100 0.045 0.000 0.924 39 R CB 2.004 32.324 30.300 0.033 0.000 1.162 39 R HN 0.534 nan 8.270 nan 0.000 0.465 40 V N 4.436 124.386 119.914 0.060 0.000 2.439 40 V HA -0.026 4.095 4.120 0.001 0.000 0.271 40 V C 1.087 177.232 176.094 0.085 0.000 1.040 40 V CA 0.231 62.591 62.300 0.099 0.000 1.002 40 V CB 1.164 33.003 31.823 0.027 0.000 1.000 40 V HN 0.836 nan 8.190 nan 0.000 0.477 41 Q N 4.796 124.662 119.800 0.110 0.000 2.089 41 Q HA 0.311 4.652 4.340 0.001 0.000 0.195 41 Q C 0.551 176.595 176.000 0.073 0.000 0.963 41 Q CA 1.396 57.245 55.803 0.076 0.000 0.834 41 Q CB 0.333 29.112 28.738 0.067 0.000 0.906 41 Q HN 0.938 nan 8.270 nan 0.000 0.452 42 A N -1.398 121.485 122.820 0.105 0.000 2.601 42 A HA 0.667 4.987 4.320 0.001 0.000 0.291 42 A C -1.697 175.974 177.584 0.144 0.000 1.075 42 A CA -0.544 51.549 52.037 0.093 0.000 0.671 42 A CB 1.418 20.458 19.000 0.068 0.000 1.277 42 A HN -0.007 nan 8.150 nan 0.000 0.417 43 V N 1.414 121.396 119.914 0.113 0.000 2.709 43 V HA 0.385 4.505 4.120 0.001 0.000 0.308 43 V C -1.112 175.042 176.094 0.100 0.000 1.062 43 V CA -0.826 61.556 62.300 0.137 0.000 0.901 43 V CB 2.115 33.988 31.823 0.084 0.000 1.003 43 V HN 0.892 nan 8.190 nan 0.000 0.425 44 D N 2.437 122.904 120.400 0.111 0.000 2.312 44 D HA 0.199 4.839 4.640 0.001 0.000 0.252 44 D C 0.122 176.457 176.300 0.058 0.000 1.150 44 D CA 0.045 54.089 54.000 0.074 0.000 0.870 44 D CB 1.492 42.334 40.800 0.071 0.000 1.153 44 D HN 0.488 nan 8.370 nan 0.000 0.457 45 S N 0.922 116.647 115.700 0.041 0.000 2.544 45 S HA 0.282 4.752 4.470 0.001 0.000 0.290 45 S C 1.530 176.148 174.600 0.029 0.000 1.276 45 S CA 0.420 58.639 58.200 0.031 0.000 1.075 45 S CB 0.904 64.117 63.200 0.023 0.000 0.849 45 S HN 0.776 nan 8.310 nan 0.000 0.494 46 G N 2.783 111.599 108.800 0.028 0.000 2.284 46 G HA2 -0.220 3.740 3.960 0.001 0.000 0.247 46 G HA3 -0.220 3.740 3.960 0.001 0.000 0.247 46 G C 0.514 175.434 174.900 0.032 0.000 1.012 46 G CA -0.029 45.086 45.100 0.025 0.000 0.618 46 G HN 1.128 nan 8.290 nan 0.000 0.521 47 G N 0.686 109.513 108.800 0.046 0.000 2.684 47 G HA2 0.481 4.441 3.960 0.001 0.000 0.255 47 G HA3 0.481 4.441 3.960 0.001 0.000 0.255 47 G C -0.406 174.538 174.900 0.073 0.000 1.219 47 G CA 0.133 45.270 45.100 0.061 0.000 0.901 47 G HN 0.205 nan 8.290 nan 0.000 0.548 48 P HA -0.116 nan 4.420 nan 0.000 0.215 48 P C 2.178 179.549 177.300 0.118 0.000 1.157 48 P CA 2.245 65.412 63.100 0.111 0.000 0.868 48 P CB 0.050 31.842 31.700 0.153 0.000 0.788 49 A N -0.084 122.835 122.820 0.166 0.000 1.940 49 A HA -0.264 4.057 4.320 0.001 0.000 0.219 49 A C 2.347 179.943 177.584 0.020 0.000 1.176 49 A CA 1.847 53.931 52.037 0.078 0.000 0.631 49 A CB -1.362 17.709 19.000 0.119 0.000 0.814 49 A HN 0.208 nan 8.150 nan 0.000 0.446 50 E N -0.600 119.630 120.200 0.050 0.000 2.077 50 E HA -0.224 4.126 4.350 0.001 0.000 0.193 50 E C 2.303 178.912 176.600 0.015 0.000 0.989 50 E CA 1.248 57.664 56.400 0.027 0.000 0.800 50 E CB -0.120 29.602 29.700 0.037 0.000 0.746 50 E HN 0.605 nan 8.360 nan 0.000 0.452 51 R N -0.316 120.199 120.500 0.024 0.000 2.119 51 R HA 0.018 4.358 4.340 0.001 0.000 0.222 51 R C 2.102 178.408 176.300 0.010 0.000 1.088 51 R CA 0.891 57.001 56.100 0.017 0.000 0.984 51 R CB -0.087 30.227 30.300 0.023 0.000 0.884 51 R HN 0.133 nan 8.270 nan 0.000 0.447 52 A N -0.193 122.633 122.820 0.011 0.000 2.067 52 A HA 0.068 4.388 4.320 0.001 0.000 0.219 52 A C 1.464 179.033 177.584 -0.024 0.000 1.158 52 A CA 1.325 53.359 52.037 -0.004 0.000 0.661 52 A CB -0.303 18.695 19.000 -0.003 0.000 0.801 52 A HN 0.575 nan 8.150 nan 0.000 0.452 53 G N -2.179 106.605 108.800 -0.028 0.000 2.168 53 G HA2 -0.148 3.812 3.960 0.001 0.000 0.197 53 G HA3 -0.148 3.812 3.960 0.001 0.000 0.197 53 G C 0.102 174.967 174.900 -0.058 0.000 0.997 53 G CA 0.052 45.131 45.100 -0.035 0.000 0.658 53 G HN 0.426 nan 8.290 nan 0.000 0.513 54 L N 0.901 122.070 121.223 -0.089 0.000 2.467 54 L HA 0.540 4.881 4.340 0.001 0.000 0.270 54 L C 0.824 177.642 176.870 -0.086 0.000 1.205 54 L CA 0.425 55.182 54.840 -0.137 0.000 0.828 54 L CB 0.889 42.788 42.059 -0.267 0.000 1.101 54 L HN 0.657 nan 8.230 nan 0.000 0.479 55 Q N 2.272 122.024 119.800 -0.079 0.000 2.534 55 Q HA 0.328 4.669 4.340 0.001 0.000 0.290 55 Q C -1.472 174.512 176.000 -0.028 0.000 0.991 55 Q CA -1.053 54.727 55.803 -0.038 0.000 0.783 55 Q CB 1.527 30.248 28.738 -0.029 0.000 1.470 55 Q HN 0.626 nan 8.270 nan 0.000 0.406 56 Q N 1.255 121.053 119.800 -0.003 0.000 2.369 56 Q HA 0.110 4.451 4.340 0.001 0.000 0.295 56 Q C -0.005 175.993 176.000 -0.004 0.000 1.075 56 Q CA 0.425 56.233 55.803 0.008 0.000 0.941 56 Q CB 0.518 29.266 28.738 0.016 0.000 1.260 56 Q HN 0.763 nan 8.270 nan 0.000 0.417 57 L N -1.598 119.626 121.223 0.002 0.000 5.044 57 L HA -0.219 4.121 4.340 0.001 0.000 0.412 57 L C -0.632 176.226 176.870 -0.020 0.000 0.971 57 L CA 0.728 55.565 54.840 -0.006 0.000 1.411 57 L CB -1.248 40.805 42.059 -0.010 0.000 1.884 57 L HN 0.768 nan 8.230 nan 0.000 0.631 58 D N 1.192 121.574 120.400 -0.030 0.000 2.417 58 D HA 0.235 4.875 4.640 0.001 0.000 0.250 58 D C 0.534 176.813 176.300 -0.035 0.000 1.166 58 D CA 0.698 54.669 54.000 -0.047 0.000 0.881 58 D CB 0.861 41.616 40.800 -0.075 0.000 1.164 58 D HN -0.033 nan 8.370 nan 0.000 0.467 59 T N 1.882 116.415 114.554 -0.035 0.000 2.767 59 T HA 0.313 4.664 4.350 0.001 0.000 0.284 59 T C 0.167 174.853 174.700 -0.024 0.000 0.973 59 T CA -0.678 61.410 62.100 -0.020 0.000 0.996 59 T CB 1.159 70.017 68.868 -0.017 0.000 0.927 59 T HN -0.031 nan 8.240 nan 0.000 0.456 60 V N 5.849 125.751 119.914 -0.020 0.000 2.432 60 V HA 0.210 4.330 4.120 0.001 0.000 0.271 60 V C 0.984 177.054 176.094 -0.041 0.000 1.046 60 V CA -0.077 62.198 62.300 -0.041 0.000 0.945 60 V CB 0.608 32.404 31.823 -0.044 0.000 0.992 60 V HN 0.843 nan 8.190 nan 0.000 0.471 61 L N 3.015 124.216 121.223 -0.037 0.000 2.470 61 L HA 0.365 4.706 4.340 0.001 0.000 0.219 61 L C 0.818 177.635 176.870 -0.088 0.000 1.071 61 L CA 0.513 55.338 54.840 -0.026 0.000 0.850 61 L CB 0.229 42.314 42.059 0.044 0.000 1.040 61 L HN 0.603 nan 8.230 nan 0.000 0.475 62 Q N 0.687 120.417 119.800 -0.116 0.000 2.320 62 Q HA 0.492 4.832 4.340 0.001 0.000 0.272 62 Q C -1.974 173.920 176.000 -0.177 0.000 1.023 62 Q CA -0.523 55.188 55.803 -0.153 0.000 0.855 62 Q CB 3.287 31.964 28.738 -0.101 0.000 1.367 62 Q HN -0.019 nan 8.270 nan 0.000 0.406 63 L N 3.943 125.028 121.223 -0.230 0.000 2.376 63 L HA 0.516 4.856 4.340 0.001 0.000 0.275 63 L C -0.974 175.806 176.870 -0.150 0.000 0.987 63 L CA 0.028 54.746 54.840 -0.203 0.000 0.828 63 L CB 1.453 43.355 42.059 -0.262 0.000 1.249 63 L HN 0.717 nan 8.230 nan 0.000 0.409 64 N N 3.986 122.623 118.700 -0.106 0.000 2.699 64 N HA -0.270 4.470 4.740 0.001 0.000 0.256 64 N C 0.583 176.058 175.510 -0.060 0.000 0.993 64 N CA 1.604 54.614 53.050 -0.067 0.000 0.759 64 N CB -1.380 37.081 38.487 -0.045 0.000 0.906 64 N HN 1.058 nan 8.380 nan 0.000 0.541 65 E N -2.293 117.865 120.200 -0.070 0.000 3.070 65 E HA -0.311 4.039 4.350 0.001 0.000 0.285 65 E C 0.086 176.650 176.600 -0.060 0.000 0.972 65 E CA 1.820 58.185 56.400 -0.059 0.000 0.915 65 E CB -2.163 27.514 29.700 -0.039 0.000 1.466 65 E HN 0.764 nan 8.360 nan 0.000 0.432 66 R N 0.268 120.713 120.500 -0.092 0.000 2.480 66 R HA 0.529 4.869 4.340 0.001 0.000 0.306 66 R C -2.792 173.409 176.300 -0.164 0.000 0.958 66 R CA -2.047 53.997 56.100 -0.094 0.000 0.861 66 R CB 2.283 32.532 30.300 -0.085 0.000 1.171 66 R HN 0.133 nan 8.270 nan 0.000 0.445 67 P HA -0.026 nan 4.420 nan 0.000 0.267 67 P C 0.393 177.562 177.300 -0.218 0.000 1.209 67 P CA 0.039 63.087 63.100 -0.088 0.000 0.763 67 P CB 0.935 32.648 31.700 0.022 0.000 0.816 68 V N -0.184 119.500 119.914 -0.383 0.000 3.078 68 V HA 0.243 4.363 4.120 0.001 0.000 0.344 68 V C 1.280 177.200 176.094 -0.290 0.000 1.409 68 V CA -0.006 61.772 62.300 -0.870 0.000 1.146 68 V CB -0.271 30.889 31.823 -1.105 0.000 1.126 68 V HN 0.117 nan 8.190 nan 0.000 0.513 69 E N 1.772 121.990 120.200 0.030 0.000 2.153 69 E HA -0.165 4.185 4.350 0.001 0.000 0.194 69 E C 1.932 178.660 176.600 0.214 0.000 0.988 69 E CA 1.851 58.322 56.400 0.118 0.000 0.811 69 E CB -0.299 29.480 29.700 0.133 0.000 0.746 69 E HN 0.985 nan 8.360 nan 0.000 0.466 70 H N -1.952 117.225 119.070 0.177 0.000 2.539 70 H HA 0.058 4.614 4.556 0.000 0.000 0.269 70 H C -0.418 175.106 175.328 0.326 0.000 0.980 70 H CA -0.209 55.972 56.048 0.221 0.000 1.152 70 H CB -0.564 29.317 29.762 0.199 0.000 1.407 70 H HN 0.025 nan 8.280 nan 0.000 0.564 71 W N 2.856 123.983 121.300 -0.289 0.000 2.251 71 W HA 0.327 4.987 4.660 0.000 0.000 0.329 71 W C 0.616 177.080 176.519 -0.092 0.000 1.234 71 W CA -0.909 56.290 57.345 -0.244 0.000 1.228 71 W CB 0.874 30.195 29.460 -0.232 0.000 1.135 71 W HN -0.171 nan 8.180 nan 0.000 0.576 72 K N 1.655 122.116 120.400 0.103 0.000 2.202 72 K HA 0.034 4.354 4.320 0.001 0.000 0.264 72 K C 1.095 177.761 176.600 0.111 0.000 1.010 72 K CA -0.277 56.052 56.287 0.069 0.000 0.940 72 K CB 0.995 33.494 32.500 -0.001 0.000 0.983 72 K HN 0.683 nan 8.250 nan 0.000 0.475 73 C N 1.963 121.314 119.300 0.084 0.000 2.376 73 C HA -0.168 4.292 4.460 0.001 0.000 0.275 73 C C 2.637 177.679 174.990 0.086 0.000 1.200 73 C CA 1.120 60.189 59.018 0.085 0.000 1.756 73 C CB -0.486 27.288 27.740 0.057 0.000 2.050 73 C HN 0.636 nan 8.230 nan 0.000 0.460 74 V N 0.396 120.342 119.914 0.054 0.000 2.626 74 V HA -0.167 3.954 4.120 0.001 0.000 0.252 74 V C 2.317 178.446 176.094 0.058 0.000 1.067 74 V CA 2.312 64.638 62.300 0.044 0.000 1.081 74 V CB -0.646 31.182 31.823 0.008 0.000 0.686 74 V HN 0.638 nan 8.190 nan 0.000 0.468 75 E N -0.514 119.709 120.200 0.038 0.000 2.072 75 E HA -0.186 4.164 4.350 0.001 0.000 0.190 75 E C 2.067 178.821 176.600 0.257 0.000 0.982 75 E CA 0.975 57.376 56.400 0.001 0.000 0.803 75 E CB -0.134 29.410 29.700 -0.261 0.000 0.755 75 E HN 0.396 nan 8.360 nan 0.000 0.453 76 L N 1.042 122.491 121.223 0.376 0.000 2.027 76 L HA -0.092 4.248 4.340 0.001 0.000 0.206 76 L C 2.225 179.231 176.870 0.226 0.000 1.074 76 L CA 1.841 56.918 54.840 0.396 0.000 0.745 76 L CB -0.617 41.588 42.059 0.244 0.000 0.898 76 L HN 0.051 nan 8.230 nan 0.000 0.433 77 A N -1.338 121.576 122.820 0.155 0.000 1.917 77 A HA -0.346 3.974 4.320 0.001 0.000 0.219 77 A C 2.287 179.941 177.584 0.118 0.000 1.182 77 A CA 2.094 54.186 52.037 0.092 0.000 0.633 77 A CB -1.090 17.947 19.000 0.062 0.000 0.819 77 A HN 0.718 nan 8.150 nan 0.000 0.448 78 H N -0.803 118.307 119.070 0.067 0.000 2.357 78 H HA -0.094 4.463 4.556 0.001 0.000 0.301 78 H C 2.044 177.424 175.328 0.086 0.000 1.082 78 H CA 1.973 58.054 56.048 0.054 0.000 1.342 78 H CB -0.016 29.758 29.762 0.021 0.000 1.389 78 H HN 0.500 nan 8.280 nan 0.000 0.511 79 E N 0.401 120.720 120.200 0.197 0.000 2.072 79 E HA -0.091 4.260 4.350 0.001 0.000 0.191 79 E C 2.201 178.852 176.600 0.083 0.000 0.985 79 E CA 1.372 57.878 56.400 0.177 0.000 0.801 79 E CB -0.375 29.553 29.700 0.381 0.000 0.750 79 E HN 0.634 nan 8.360 nan 0.000 0.452 80 I N 0.285 120.901 120.570 0.077 0.000 2.286 80 I HA -0.256 3.914 4.170 0.001 0.000 0.248 80 I C 2.398 178.588 176.117 0.121 0.000 1.115 80 I CA 1.080 62.403 61.300 0.038 0.000 1.392 80 I CB -0.186 37.807 38.000 -0.011 0.000 1.065 80 I HN 0.073 nan 8.210 nan 0.000 0.418 81 R N 0.308 120.842 120.500 0.058 0.000 2.148 81 R HA -0.099 4.241 4.340 0.001 0.000 0.227 81 R C 2.296 178.604 176.300 0.015 0.000 1.103 81 R CA 1.593 57.718 56.100 0.042 0.000 0.983 81 R CB -0.263 30.011 30.300 -0.043 0.000 0.874 81 R HN 0.450 nan 8.270 nan 0.000 0.451 82 S N -0.705 114.981 115.700 -0.024 0.000 2.558 82 S HA 0.030 4.500 4.470 0.001 0.000 0.217 82 S C 0.840 175.467 174.600 0.045 0.000 0.975 82 S CA -0.356 57.832 58.200 -0.020 0.000 0.912 82 S CB -0.058 63.105 63.200 -0.061 0.000 0.776 82 S HN 0.143 nan 8.310 nan 0.000 0.526 83 C N 4.849 124.211 119.300 0.105 0.000 2.464 83 C HA 0.402 4.863 4.460 0.001 0.000 0.370 83 C C -0.437 174.656 174.990 0.172 0.000 1.267 83 C CA -1.226 57.877 59.018 0.141 0.000 1.781 83 C CB 0.627 28.465 27.740 0.163 0.000 2.431 83 C HN 0.474 nan 8.230 nan 0.000 0.556 84 P HA -0.012 nan 4.420 nan 0.000 0.221 84 P C 1.118 178.450 177.300 0.054 0.000 1.155 84 P CA 1.111 64.246 63.100 0.058 0.000 0.812 84 P CB 0.419 32.139 31.700 0.034 0.000 0.801 85 S N -0.784 114.971 115.700 0.092 0.000 2.694 85 S HA 0.101 4.571 4.470 0.001 0.000 0.225 85 S C 0.724 175.415 174.600 0.152 0.000 1.012 85 S CA 0.080 58.327 58.200 0.078 0.000 0.896 85 S CB 0.223 63.458 63.200 0.059 0.000 0.838 85 S HN 0.343 nan 8.310 nan 0.000 0.604 86 E N 0.458 120.781 120.200 0.204 0.000 2.449 86 E HA 0.610 4.960 4.350 0.001 0.000 0.278 86 E C -1.342 175.367 176.600 0.181 0.000 0.992 86 E CA -1.033 55.535 56.400 0.280 0.000 0.807 86 E CB 1.505 31.299 29.700 0.158 0.000 1.350 86 E HN 0.373 nan 8.360 nan 0.000 0.462 87 I N -1.283 119.325 120.570 0.064 0.000 2.785 87 I HA 0.640 4.811 4.170 0.001 0.000 0.302 87 I C -1.076 174.987 176.117 -0.090 0.000 1.069 87 I CA -1.495 59.739 61.300 -0.109 0.000 1.045 87 I CB 1.897 39.675 38.000 -0.370 0.000 1.236 87 I HN 0.508 nan 8.210 nan 0.000 0.429 88 I N 5.190 125.707 120.570 -0.090 0.000 2.410 88 I HA 0.414 4.584 4.170 0.001 0.000 0.286 88 I C -0.695 175.356 176.117 -0.111 0.000 1.009 88 I CA -0.460 60.790 61.300 -0.083 0.000 1.111 88 I CB 1.783 39.750 38.000 -0.055 0.000 1.262 88 I HN 0.389 nan 8.210 nan 0.000 0.443 89 L N 6.498 127.645 121.223 -0.128 0.000 2.295 89 L HA 0.505 4.845 4.340 0.001 0.000 0.285 89 L C -0.565 176.247 176.870 -0.097 0.000 1.035 89 L CA -0.768 53.992 54.840 -0.133 0.000 0.806 89 L CB 1.717 43.667 42.059 -0.182 0.000 1.214 89 L HN 0.436 nan 8.230 nan 0.000 0.426 90 L N 5.033 126.209 121.223 -0.079 0.000 2.275 90 L HA 0.575 4.915 4.340 0.001 0.000 0.288 90 L C -0.291 176.570 176.870 -0.014 0.000 1.046 90 L CA -0.254 54.565 54.840 -0.035 0.000 0.805 90 L CB 1.565 43.606 42.059 -0.029 0.000 1.193 90 L HN 0.429 nan 8.230 nan 0.000 0.426 91 V N 1.375 121.295 119.914 0.010 0.000 2.680 91 V HA 0.778 4.899 4.120 0.001 0.000 0.309 91 V C -0.417 175.687 176.094 0.018 0.000 1.052 91 V CA -0.436 61.861 62.300 -0.005 0.000 0.908 91 V CB 0.853 32.642 31.823 -0.056 0.000 1.001 91 V HN 0.855 nan 8.190 nan 0.000 0.431 92 W N 3.578 124.859 121.300 -0.031 0.000 2.338 92 W HA 0.838 5.499 4.660 0.001 0.000 0.307 92 W C -0.094 176.357 176.519 -0.114 0.000 1.167 92 W CA -0.681 56.581 57.345 -0.139 0.000 1.208 92 W CB 0.417 29.784 29.460 -0.155 0.000 1.228 92 W HN 1.148 nan 8.180 nan 0.000 0.499 93 R N 4.588 125.008 120.500 -0.133 0.000 2.628 93 R HA 0.682 5.022 4.340 0.001 0.000 0.288 93 R C -0.633 175.613 176.300 -0.089 0.000 0.980 93 R CA -0.944 55.102 56.100 -0.090 0.000 0.891 93 R CB 1.759 32.019 30.300 -0.067 0.000 1.188 93 R HN 0.863 nan 8.270 nan 0.000 0.450 94 M N 6.399 125.960 119.600 -0.065 0.000 2.101 94 M HA 0.353 4.833 4.480 0.001 0.000 0.340 94 M C -0.943 175.334 176.300 -0.037 0.000 1.057 94 M CA -0.293 54.976 55.300 -0.052 0.000 0.984 94 M CB 1.013 33.582 32.600 -0.050 0.000 1.560 94 M HN 0.648 nan 8.290 nan 0.000 0.435 95 V N 0.000 119.894 119.914 -0.033 0.000 2.409 95 V HA 0.000 4.120 4.120 0.001 0.000 0.244 95 V CA 0.000 62.278 62.300 -0.036 0.000 1.235 95 V CB 0.000 31.800 31.823 -0.038 0.000 1.184 95 V HN 0.000 nan 8.190 nan 0.000 0.556