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 3abk_1_V DATA FIRST_RESID 2 DATA SEQUENCE TALAKPQMRG LLARRLRFHI VGAFMVSLGF ATFYKFAVAE KRKKAYADFY DATA SEQUENCE RNYDSMKDFE EMRKAGIFQS AK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.000 2 T C 0.000 174.699 174.700 -0.002 0.000 0.000 2 T CA 0.000 62.099 62.100 -0.002 0.000 0.000 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.000 3 A N 1.448 124.267 122.820 -0.002 0.000 2.545 3 A HA 0.490 4.810 4.320 0.000 0.000 0.253 3 A C 0.438 178.020 177.584 -0.003 0.000 1.074 3 A CA -0.049 51.987 52.037 -0.002 0.000 0.760 3 A CB -0.787 18.211 19.000 -0.002 0.000 1.005 3 A HN 0.691 nan 8.150 nan 0.000 0.506 4 L N 2.069 123.291 121.223 -0.003 0.000 2.525 4 L HA 0.232 4.572 4.340 0.000 0.000 0.278 4 L C 1.127 177.995 176.870 -0.004 0.000 1.218 4 L CA -0.064 54.774 54.840 -0.004 0.000 0.878 4 L CB 0.207 42.264 42.059 -0.004 0.000 1.127 4 L HN 0.813 nan 8.230 nan 0.000 0.492 5 A N 3.887 126.704 122.820 -0.004 0.000 2.332 5 A HA 0.222 4.542 4.320 0.000 0.000 0.258 5 A C 0.134 177.715 177.584 -0.005 0.000 1.087 5 A CA -0.515 51.519 52.037 -0.004 0.000 0.802 5 A CB 0.320 19.318 19.000 -0.004 0.000 1.042 5 A HN 0.745 nan 8.150 nan 0.000 0.489 6 K N 2.146 122.543 120.400 -0.004 0.000 2.402 6 K HA 0.200 4.520 4.320 0.000 0.000 0.285 6 K C -1.877 174.720 176.600 -0.005 0.000 1.054 6 K CA -0.970 55.314 56.287 -0.004 0.000 1.001 6 K CB 0.120 32.618 32.500 -0.004 0.000 0.946 6 K HN 0.594 nan 8.250 nan 0.000 0.473 7 P HA 0.048 nan 4.420 nan 0.000 0.276 7 P C -1.065 176.231 177.300 -0.007 0.000 1.252 7 P CA -0.589 62.506 63.100 -0.008 0.000 0.802 7 P CB 0.736 32.430 31.700 -0.010 0.000 1.035 8 Q N 0.761 120.556 119.800 -0.009 0.000 2.255 8 Q HA 0.078 4.418 4.340 0.000 0.000 0.280 8 Q C 0.265 176.261 176.000 -0.007 0.000 1.068 8 Q CA 1.054 56.853 55.803 -0.007 0.000 0.911 8 Q CB 0.102 28.834 28.738 -0.009 0.000 1.157 8 Q HN 0.411 nan 8.270 nan 0.000 0.380 9 M N 2.692 122.289 119.600 -0.004 0.000 2.292 9 M HA 0.249 4.729 4.480 0.000 0.000 0.286 9 M C 0.010 176.309 176.300 -0.002 0.000 1.002 9 M CA 0.126 55.424 55.300 -0.004 0.000 1.029 9 M CB 0.783 33.381 32.600 -0.003 0.000 1.537 9 M HN 0.244 nan 8.290 nan 0.000 0.543 10 R N 0.558 121.057 120.500 -0.001 0.000 2.532 10 R HA 0.547 4.887 4.340 0.000 0.000 0.295 10 R C 0.684 176.986 176.300 0.003 0.000 0.968 10 R CA -0.118 55.983 56.100 0.001 0.000 0.916 10 R CB 1.252 31.553 30.300 0.002 0.000 1.124 10 R HN 0.316 nan 8.270 nan 0.000 0.463 11 G N 1.924 110.727 108.800 0.006 0.000 2.249 11 G HA2 -0.271 3.689 3.960 0.000 0.000 0.273 11 G HA3 -0.271 3.689 3.960 0.000 0.000 0.273 11 G C 0.666 175.573 174.900 0.012 0.000 1.036 11 G CA 0.217 45.323 45.100 0.010 0.000 0.824 11 G HN 0.598 nan 8.290 nan 0.000 0.504 12 L N -1.284 119.944 121.223 0.008 0.000 2.083 12 L HA -0.060 4.280 4.340 0.000 0.000 0.209 12 L C 2.828 179.710 176.870 0.019 0.000 1.083 12 L CA 1.690 56.535 54.840 0.008 0.000 0.752 12 L CB -0.390 41.670 42.059 0.002 0.000 0.899 12 L HN 0.425 nan 8.230 nan 0.000 0.433 13 L N -0.065 121.170 121.223 0.021 0.000 2.044 13 L HA -0.073 4.267 4.340 0.000 0.000 0.205 13 L C 2.664 179.560 176.870 0.044 0.000 1.075 13 L CA 1.829 56.687 54.840 0.030 0.000 0.747 13 L CB -0.577 41.495 42.059 0.022 0.000 0.903 13 L HN 0.114 nan 8.230 nan 0.000 0.435 14 A N 0.078 122.919 122.820 0.035 0.000 1.908 14 A HA -0.286 4.034 4.320 0.000 0.000 0.218 14 A C 2.545 180.162 177.584 0.055 0.000 1.181 14 A CA 2.065 54.126 52.037 0.039 0.000 0.627 14 A CB -0.769 18.247 19.000 0.026 0.000 0.818 14 A HN 0.577 nan 8.150 nan 0.000 0.445 15 R N -0.465 120.065 120.500 0.049 0.000 2.073 15 R HA -0.147 4.193 4.340 0.000 0.000 0.234 15 R C 2.422 178.782 176.300 0.099 0.000 1.134 15 R CA 1.601 57.737 56.100 0.059 0.000 0.952 15 R CB -0.446 29.872 30.300 0.030 0.000 0.850 15 R HN 0.521 nan 8.270 nan 0.000 0.433 16 R N 0.547 121.105 120.500 0.098 0.000 2.096 16 R HA -0.191 4.149 4.340 0.000 0.000 0.240 16 R C 2.421 178.898 176.300 0.295 0.000 1.139 16 R CA 1.840 58.051 56.100 0.185 0.000 0.952 16 R CB -0.485 29.911 30.300 0.159 0.000 0.854 16 R HN 0.336 nan 8.270 nan 0.000 0.436 17 L N 1.297 122.631 121.223 0.185 0.000 1.989 17 L HA -0.200 4.140 4.340 0.000 0.000 0.211 17 L C 2.521 179.486 176.870 0.157 0.000 1.071 17 L CA 1.914 56.852 54.840 0.162 0.000 0.749 17 L CB -0.641 41.472 42.059 0.090 0.000 0.890 17 L HN 0.138 nan 8.230 nan 0.000 0.431 18 R N -1.476 119.096 120.500 0.120 0.000 2.094 18 R HA -0.264 4.076 4.340 0.000 0.000 0.239 18 R C 2.401 178.754 176.300 0.088 0.000 1.137 18 R CA 2.257 58.406 56.100 0.082 0.000 0.943 18 R CB -0.745 29.595 30.300 0.066 0.000 0.850 18 R HN 0.453 nan 8.270 nan 0.000 0.433 19 F N 0.582 120.512 119.950 -0.034 0.000 2.120 19 F HA -0.287 4.240 4.527 0.000 0.000 0.300 19 F C 1.917 177.618 175.800 -0.166 0.000 1.095 19 F CA 2.283 60.203 58.000 -0.133 0.000 1.249 19 F CB -0.145 38.716 39.000 -0.231 0.000 0.995 19 F HN 0.221 nan 8.300 nan 0.000 0.480 20 H N -1.060 118.106 119.070 0.159 0.000 2.482 20 H HA 0.008 4.564 4.556 0.000 0.000 0.286 20 H C 2.217 177.546 175.328 0.001 0.000 1.017 20 H CA 1.112 57.202 56.048 0.071 0.000 1.322 20 H CB 0.052 29.898 29.762 0.140 0.000 1.426 20 H HN 0.184 nan 8.280 nan 0.000 0.546 21 I N 0.035 120.670 120.570 0.107 0.000 2.286 21 I HA -0.178 3.992 4.170 0.000 0.000 0.245 21 I C 2.119 178.257 176.117 0.035 0.000 1.104 21 I CA 0.800 62.142 61.300 0.068 0.000 1.397 21 I CB -0.673 37.358 38.000 0.052 0.000 1.072 21 I HN 0.146 nan 8.210 nan 0.000 0.417 22 V N 1.465 121.355 119.914 -0.040 0.000 2.287 22 V HA -0.225 3.895 4.120 0.000 0.000 0.248 22 V C 2.754 178.830 176.094 -0.029 0.000 1.053 22 V CA 2.147 64.412 62.300 -0.058 0.000 1.027 22 V CB -1.524 30.211 31.823 -0.146 0.000 0.646 22 V HN 0.503 nan 8.190 nan 0.000 0.447 23 G N -0.330 108.357 108.800 -0.188 0.000 2.513 23 G HA2 -0.308 3.652 3.960 0.000 0.000 0.219 23 G HA3 -0.308 3.652 3.960 0.000 0.000 0.219 23 G C 1.765 176.661 174.900 -0.007 0.000 1.160 23 G CA 1.374 46.382 45.100 -0.154 0.000 0.767 23 G HN 0.645 nan 8.290 nan 0.000 0.571 24 A N 0.419 123.267 122.820 0.046 0.000 1.877 24 A HA 0.064 4.384 4.320 0.000 0.000 0.216 24 A C 2.201 179.833 177.584 0.081 0.000 1.186 24 A CA 1.677 53.750 52.037 0.060 0.000 0.620 24 A CB -0.611 18.431 19.000 0.070 0.000 0.822 24 A HN 0.520 nan 8.150 nan 0.000 0.443 25 F N 0.166 120.102 119.950 -0.024 0.000 2.091 25 F HA -0.267 4.260 4.527 0.000 0.000 0.299 25 F C 2.126 177.920 175.800 -0.009 0.000 1.103 25 F CA 2.231 60.222 58.000 -0.014 0.000 1.228 25 F CB -0.258 38.729 39.000 -0.022 0.000 0.984 25 F HN 0.123 nan 8.300 nan 0.000 0.477 26 M N 0.551 120.148 119.600 -0.004 0.000 2.082 26 M HA -0.205 4.275 4.480 0.000 0.000 0.258 26 M C 2.299 178.513 176.300 -0.144 0.000 1.071 26 M CA 1.592 56.824 55.300 -0.113 0.000 1.103 26 M CB -1.676 30.914 32.600 -0.017 0.000 1.307 26 M HN 0.114 nan 8.290 nan 0.000 0.409 27 V N -0.315 119.558 119.914 -0.069 0.000 2.392 27 V HA -0.287 3.833 4.120 0.000 0.000 0.249 27 V C 2.429 178.507 176.094 -0.028 0.000 1.059 27 V CA 1.879 64.158 62.300 -0.034 0.000 1.051 27 V CB -1.013 30.802 31.823 -0.014 0.000 0.658 27 V HN 0.447 nan 8.190 nan 0.000 0.455 28 S N 0.062 115.708 115.700 -0.090 0.000 2.354 28 S HA -0.208 4.262 4.470 0.000 0.000 0.219 28 S C 1.901 176.466 174.600 -0.059 0.000 1.035 28 S CA 1.623 59.783 58.200 -0.065 0.000 1.037 28 S CB -0.515 62.603 63.200 -0.136 0.000 0.956 28 S HN 0.335 nan 8.310 nan 0.000 0.428 29 L N 1.622 122.682 121.223 -0.271 0.000 2.011 29 L HA -0.226 4.114 4.340 0.000 0.000 0.225 29 L C 2.628 179.464 176.870 -0.056 0.000 1.084 29 L CA 2.254 56.961 54.840 -0.221 0.000 0.791 29 L CB -1.752 40.090 42.059 -0.362 0.000 0.898 29 L HN 0.454 nan 8.230 nan 0.000 0.440 30 G N -2.116 106.669 108.800 -0.026 0.000 2.421 30 G HA2 -0.348 3.612 3.960 0.000 0.000 0.216 30 G HA3 -0.348 3.612 3.960 0.000 0.000 0.216 30 G C 1.650 176.637 174.900 0.145 0.000 1.171 30 G CA 0.843 45.969 45.100 0.044 0.000 0.775 30 G HN 0.408 nan 8.290 nan 0.000 0.543 31 F N 2.355 122.334 119.950 0.048 0.000 2.102 31 F HA 0.041 4.568 4.527 0.000 0.000 0.298 31 F C 2.846 178.784 175.800 0.229 0.000 1.105 31 F CA 1.630 59.723 58.000 0.155 0.000 1.239 31 F CB -0.262 38.784 39.000 0.077 0.000 0.991 31 F HN 0.232 nan 8.300 nan 0.000 0.474 32 A N -0.467 122.431 122.820 0.130 0.000 1.917 32 A HA -0.221 4.099 4.320 0.000 0.000 0.219 32 A C 2.189 179.771 177.584 -0.003 0.000 1.182 32 A CA 2.435 54.482 52.037 0.016 0.000 0.633 32 A CB -1.497 17.532 19.000 0.048 0.000 0.819 32 A HN 0.478 nan 8.150 nan 0.000 0.448 33 T N -1.036 113.537 114.554 0.031 0.000 2.737 33 T HA -0.103 4.247 4.350 0.000 0.000 0.265 33 T C 1.589 176.333 174.700 0.072 0.000 1.038 33 T CA 1.530 63.655 62.100 0.041 0.000 1.144 33 T CB -0.397 68.489 68.868 0.029 0.000 0.866 33 T HN 0.551 nan 8.240 nan 0.000 0.434 34 F N 0.741 120.657 119.950 -0.056 0.000 2.126 34 F HA -0.179 4.348 4.527 0.000 0.000 0.299 34 F C 2.079 177.894 175.800 0.025 0.000 1.096 34 F CA 1.230 59.223 58.000 -0.012 0.000 1.255 34 F CB -0.537 38.436 39.000 -0.045 0.000 0.997 34 F HN 0.234 nan 8.300 nan 0.000 0.479 35 Y N 1.161 121.153 120.300 -0.512 0.000 2.220 35 Y HA -0.005 4.545 4.550 0.000 0.000 0.291 35 Y C 1.940 177.609 175.900 -0.386 0.000 1.129 35 Y CA 1.544 59.262 58.100 -0.637 0.000 1.161 35 Y CB -0.323 37.722 38.460 -0.692 0.000 0.997 35 Y HN -0.069 nan 8.280 nan 0.000 0.522 36 K N -0.255 120.121 120.400 -0.040 0.000 2.591 36 K HA -0.037 4.283 4.320 0.000 0.000 0.197 36 K C 0.455 177.022 176.600 -0.056 0.000 1.026 36 K CA 0.532 56.803 56.287 -0.027 0.000 1.127 36 K CB -0.237 32.283 32.500 0.033 0.000 0.871 36 K HN 0.438 nan 8.250 nan 0.000 0.507 37 F N -1.440 118.330 119.950 -0.301 0.000 2.421 37 F HA 0.264 4.791 4.527 0.000 0.000 0.270 37 F C 1.735 177.321 175.800 -0.356 0.000 0.894 37 F CA 0.197 58.039 58.000 -0.263 0.000 1.128 37 F CB -0.212 38.666 39.000 -0.203 0.000 1.011 37 F HN -0.147 nan 8.300 nan 0.000 0.788 38 A N 0.205 122.507 122.820 -0.862 0.000 2.016 38 A HA 0.226 4.546 4.320 0.000 0.000 0.217 38 A C 1.628 178.766 177.584 -0.744 0.000 1.162 38 A CA 1.934 53.381 52.037 -0.983 0.000 0.662 38 A CB -0.694 17.705 19.000 -1.002 0.000 0.812 38 A HN 0.311 nan 8.150 nan 0.000 0.450 39 V N -1.955 117.492 119.914 -0.779 0.000 2.950 39 V HA 0.196 4.316 4.120 0.000 0.000 0.231 39 V C 2.660 178.472 176.094 -0.470 0.000 1.205 39 V CA 0.865 62.753 62.300 -0.686 0.000 1.239 39 V CB -0.770 30.385 31.823 -1.112 0.000 1.050 39 V HN 0.419 nan 8.190 nan 0.000 0.498 40 A N -0.080 122.483 122.820 -0.428 0.000 1.840 40 A HA -0.106 4.214 4.320 0.000 0.000 0.214 40 A C 2.094 179.583 177.584 -0.158 0.000 1.198 40 A CA 1.540 53.462 52.037 -0.192 0.000 0.608 40 A CB -0.497 18.473 19.000 -0.050 0.000 0.839 40 A HN 0.421 nan 8.150 nan 0.000 0.443 41 E N -0.032 120.064 120.200 -0.174 0.000 2.077 41 E HA -0.202 4.148 4.350 0.000 0.000 0.193 41 E C 1.985 178.478 176.600 -0.177 0.000 0.989 41 E CA 1.496 57.811 56.400 -0.141 0.000 0.800 41 E CB -0.342 29.281 29.700 -0.129 0.000 0.746 41 E HN 0.692 nan 8.360 nan 0.000 0.452 42 K N 0.742 120.967 120.400 -0.292 0.000 2.113 42 K HA -0.215 4.105 4.320 0.000 0.000 0.208 42 K C 2.229 178.746 176.600 -0.138 0.000 1.047 42 K CA 1.673 57.798 56.287 -0.270 0.000 0.928 42 K CB -0.014 32.259 32.500 -0.380 0.000 0.716 42 K HN -0.103 nan 8.250 nan 0.000 0.446 43 R N 0.738 121.171 120.500 -0.111 0.000 2.073 43 R HA -0.035 4.305 4.340 0.000 0.000 0.229 43 R C 1.952 178.317 176.300 0.108 0.000 1.120 43 R CA 1.459 57.567 56.100 0.013 0.000 0.967 43 R CB 0.069 30.355 30.300 -0.023 0.000 0.862 43 R HN 0.116 nan 8.270 nan 0.000 0.436 44 K N 0.505 120.918 120.400 0.022 0.000 2.032 44 K HA -0.201 4.119 4.320 0.000 0.000 0.209 44 K C 2.111 178.762 176.600 0.086 0.000 1.048 44 K CA 1.632 57.947 56.287 0.046 0.000 0.927 44 K CB -0.192 32.308 32.500 0.000 0.000 0.712 44 K HN 0.150 nan 8.250 nan 0.000 0.441 45 K N 0.912 121.331 120.400 0.032 0.000 2.057 45 K HA -0.112 4.208 4.320 0.000 0.000 0.206 45 K C 2.223 178.848 176.600 0.041 0.000 1.050 45 K CA 1.068 57.370 56.287 0.026 0.000 0.935 45 K CB -0.092 32.394 32.500 -0.023 0.000 0.715 45 K HN 0.129 nan 8.250 nan 0.000 0.439 46 A N 0.652 123.489 122.820 0.028 0.000 1.873 46 A HA -0.214 4.106 4.320 0.000 0.000 0.218 46 A C 1.991 179.556 177.584 -0.031 0.000 1.193 46 A CA 1.645 53.669 52.037 -0.022 0.000 0.629 46 A CB -1.037 17.921 19.000 -0.071 0.000 0.826 46 A HN 0.409 nan 8.150 nan 0.000 0.447 47 Y N -0.274 120.037 120.300 0.019 0.000 2.145 47 Y HA -0.064 4.486 4.550 0.000 0.000 0.286 47 Y C 2.990 179.018 175.900 0.212 0.000 1.145 47 Y CA 1.006 59.169 58.100 0.105 0.000 1.148 47 Y CB -0.720 37.804 38.460 0.107 0.000 0.981 47 Y HN 0.329 nan 8.280 nan 0.000 0.507 48 A N 0.077 123.065 122.820 0.280 0.000 1.908 48 A HA -0.220 4.100 4.320 0.000 0.000 0.218 48 A C 1.892 179.577 177.584 0.167 0.000 1.181 48 A CA 2.210 54.372 52.037 0.209 0.000 0.627 48 A CB -0.714 18.363 19.000 0.128 0.000 0.818 48 A HN 0.384 nan 8.150 nan 0.000 0.445 49 D N -1.306 119.161 120.400 0.112 0.000 2.091 49 D HA -0.089 4.551 4.640 0.000 0.000 0.199 49 D C 1.657 177.986 176.300 0.048 0.000 0.980 49 D CA 1.124 55.162 54.000 0.062 0.000 0.831 49 D CB -0.551 40.265 40.800 0.027 0.000 0.987 49 D HN 0.435 nan 8.370 nan 0.000 0.460 50 F N 0.656 120.520 119.950 -0.143 0.000 2.063 50 F HA -0.306 4.221 4.527 0.000 0.000 0.298 50 F C 2.049 177.692 175.800 -0.261 0.000 1.109 50 F CA 1.677 59.499 58.000 -0.297 0.000 1.212 50 F CB -0.472 38.184 39.000 -0.574 0.000 0.973 50 F HN 0.011 nan 8.300 nan 0.000 0.480 51 Y N -0.498 119.904 120.300 0.171 0.000 2.561 51 Y HA -0.015 4.535 4.550 0.000 0.000 0.291 51 Y C 2.468 178.421 175.900 0.088 0.000 1.141 51 Y CA 0.634 58.811 58.100 0.128 0.000 1.303 51 Y CB -0.375 38.196 38.460 0.185 0.000 1.015 51 Y HN 0.020 nan 8.280 nan 0.000 0.547 52 R N 0.940 121.539 120.500 0.165 0.000 2.083 52 R HA -0.144 4.196 4.340 0.000 0.000 0.237 52 R C 0.318 176.666 176.300 0.081 0.000 1.137 52 R CA 1.834 58.001 56.100 0.112 0.000 0.951 52 R CB -0.048 30.291 30.300 0.065 0.000 0.851 52 R HN 0.189 nan 8.270 nan 0.000 0.434 53 N N -0.163 118.557 118.700 0.033 0.000 2.535 53 N HA -0.019 4.721 4.740 0.000 0.000 0.294 53 N C -1.521 173.987 175.510 -0.004 0.000 1.408 53 N CA -0.207 52.849 53.050 0.009 0.000 0.927 53 N CB 0.766 39.240 38.487 -0.022 0.000 1.276 53 N HN 0.178 nan 8.380 nan 0.000 0.505 54 Y N 1.747 121.995 120.300 -0.087 0.000 2.336 54 Y HA 0.232 4.782 4.550 0.000 0.000 0.335 54 Y C -0.286 175.594 175.900 -0.033 0.000 1.046 54 Y CA -0.696 57.316 58.100 -0.146 0.000 1.198 54 Y CB 0.675 39.077 38.460 -0.096 0.000 1.182 54 Y HN -0.028 nan 8.280 nan 0.000 0.502 55 D N 3.931 123.941 120.400 -0.650 0.000 2.461 55 D HA 0.131 4.771 4.640 0.000 0.000 0.240 55 D C 0.565 176.441 176.300 -0.706 0.000 1.094 55 D CA -0.015 53.688 54.000 -0.496 0.000 0.868 55 D CB 1.084 41.740 40.800 -0.239 0.000 1.062 55 D HN 0.669 nan 8.370 nan 0.000 0.530 56 S N 3.653 118.936 115.700 -0.695 0.000 2.383 56 S HA -0.155 4.315 4.470 0.000 0.000 0.227 56 S C 1.912 176.476 174.600 -0.060 0.000 1.026 56 S CA 0.332 58.296 58.200 -0.393 0.000 0.981 56 S CB -0.116 63.050 63.200 -0.056 0.000 0.818 56 S HN 0.428 nan 8.310 nan 0.000 0.472 57 M N 1.853 121.423 119.600 -0.050 0.000 2.086 57 M HA 0.013 4.493 4.480 0.000 0.000 0.261 57 M C 2.395 178.764 176.300 0.116 0.000 1.067 57 M CA 1.541 56.876 55.300 0.058 0.000 1.116 57 M CB -1.044 31.562 32.600 0.010 0.000 1.348 57 M HN 0.448 nan 8.290 nan 0.000 0.407 58 K N 0.191 120.594 120.400 0.004 0.000 2.032 58 K HA -0.247 4.073 4.320 0.000 0.000 0.209 58 K C 1.673 178.296 176.600 0.038 0.000 1.048 58 K CA 2.033 58.322 56.287 0.004 0.000 0.927 58 K CB -0.238 32.228 32.500 -0.057 0.000 0.712 58 K HN 0.145 nan 8.250 nan 0.000 0.441 59 D N -0.007 120.407 120.400 0.024 0.000 2.133 59 D HA -0.210 4.430 4.640 0.000 0.000 0.195 59 D C 1.768 178.191 176.300 0.205 0.000 0.997 59 D CA 1.150 55.224 54.000 0.124 0.000 0.840 59 D CB -0.232 40.700 40.800 0.220 0.000 0.947 59 D HN 0.315 nan 8.370 nan 0.000 0.452 60 F N 0.792 120.814 119.950 0.119 0.000 2.146 60 F HA -0.079 4.448 4.527 0.000 0.000 0.298 60 F C 2.216 178.141 175.800 0.208 0.000 1.096 60 F CA 1.156 59.281 58.000 0.209 0.000 1.275 60 F CB -0.097 38.971 39.000 0.113 0.000 1.008 60 F HN -0.167 nan 8.300 nan 0.000 0.480 61 E N 0.983 121.204 120.200 0.035 0.000 2.038 61 E HA -0.222 4.128 4.350 0.000 0.000 0.195 61 E C 2.077 178.595 176.600 -0.137 0.000 1.000 61 E CA 2.028 58.368 56.400 -0.100 0.000 0.803 61 E CB -0.380 29.351 29.700 0.051 0.000 0.750 61 E HN 0.577 nan 8.360 nan 0.000 0.448 62 E N -0.340 119.824 120.200 -0.059 0.000 2.065 62 E HA -0.265 4.085 4.350 0.000 0.000 0.201 62 E C 2.215 178.750 176.600 -0.109 0.000 1.016 62 E CA 1.612 57.975 56.400 -0.060 0.000 0.818 62 E CB -0.259 29.429 29.700 -0.020 0.000 0.749 62 E HN 0.300 nan 8.360 nan 0.000 0.453 63 M N 0.054 119.581 119.600 -0.121 0.000 2.080 63 M HA -0.210 4.270 4.480 0.000 0.000 0.260 63 M C 2.542 178.631 176.300 -0.353 0.000 1.068 63 M CA 1.492 56.649 55.300 -0.239 0.000 1.109 63 M CB -0.232 32.249 32.600 -0.197 0.000 1.342 63 M HN 0.014 nan 8.290 nan 0.000 0.405 64 R N 0.575 120.884 120.500 -0.319 0.000 2.080 64 R HA -0.211 4.130 4.340 0.000 0.000 0.236 64 R C 2.087 178.293 176.300 -0.155 0.000 1.137 64 R CA 1.967 57.925 56.100 -0.238 0.000 0.943 64 R CB -0.110 29.896 30.300 -0.490 0.000 0.846 64 R HN 0.116 nan 8.270 nan 0.000 0.431 65 K N -0.132 120.180 120.400 -0.147 0.000 2.074 65 K HA -0.135 4.185 4.320 0.000 0.000 0.209 65 K C 1.786 178.330 176.600 -0.093 0.000 1.048 65 K CA 1.821 58.053 56.287 -0.092 0.000 0.926 65 K CB -0.214 32.241 32.500 -0.074 0.000 0.713 65 K HN 0.348 nan 8.250 nan 0.000 0.444 66 A N -0.595 122.152 122.820 -0.123 0.000 2.209 66 A HA 0.141 4.461 4.320 0.000 0.000 0.212 66 A C 1.343 178.852 177.584 -0.125 0.000 1.158 66 A CA 1.076 53.043 52.037 -0.116 0.000 0.742 66 A CB -0.547 18.378 19.000 -0.125 0.000 0.790 66 A HN 0.475 nan 8.150 nan 0.000 0.472 67 G N -0.463 108.255 108.800 -0.137 0.000 2.132 67 G HA2 -0.307 3.653 3.960 0.000 0.000 0.234 67 G HA3 -0.307 3.653 3.960 0.000 0.000 0.234 67 G C 0.768 175.571 174.900 -0.162 0.000 0.989 67 G CA 0.587 45.621 45.100 -0.110 0.000 0.676 67 G HN 1.236 nan 8.290 nan 0.000 0.522 68 I N -3.125 117.245 120.570 -0.333 0.000 2.761 68 I HA 0.441 4.611 4.170 0.000 0.000 0.261 68 I C 1.205 177.106 176.117 -0.360 0.000 1.198 68 I CA 0.093 61.145 61.300 -0.412 0.000 1.482 68 I CB -0.091 37.592 38.000 -0.528 0.000 1.100 68 I HN 0.086 nan 8.210 nan 0.000 0.445 69 F N 1.256 121.200 119.950 -0.010 0.000 2.384 69 F HA 0.306 4.833 4.527 0.000 0.000 0.338 69 F C 1.627 177.444 175.800 0.029 0.000 1.103 69 F CA -0.396 57.621 58.000 0.028 0.000 1.157 69 F CB 1.107 40.142 39.000 0.058 0.000 1.167 69 F HN -0.106 nan 8.300 nan 0.000 0.529 70 Q N 1.004 120.965 119.800 0.268 0.000 2.020 70 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 70 Q C 2.093 178.178 176.000 0.142 0.000 0.974 70 Q CA 1.748 57.644 55.803 0.155 0.000 0.829 70 Q CB 0.055 28.866 28.738 0.121 0.000 0.894 70 Q HN 0.786 nan 8.270 nan 0.000 0.433 71 S N -1.120 114.669 115.700 0.148 0.000 2.561 71 S HA 0.238 4.708 4.470 0.000 0.000 0.225 71 S C 0.537 175.199 174.600 0.103 0.000 0.977 71 S CA 0.221 58.475 58.200 0.090 0.000 0.926 71 S CB 0.669 63.895 63.200 0.042 0.000 0.769 71 S HN 0.277 nan 8.310 nan 0.000 0.533 72 A N 1.692 124.617 122.820 0.174 0.000 3.158 72 A HA 0.461 4.781 4.320 0.000 0.000 0.302 72 A C 0.038 177.741 177.584 0.198 0.000 1.162 72 A CA -1.017 51.131 52.037 0.185 0.000 0.824 72 A CB 0.654 19.792 19.000 0.230 0.000 1.322 72 A HN 0.158 nan 8.150 nan 0.000 0.510 73 K N 0.000 120.475 120.400 0.126 0.000 2.780 73 K HA 0.000 4.320 4.320 0.000 0.000 0.191 73 K CA 0.000 56.336 56.287 0.082 0.000 0.838 73 K CB 0.000 32.533 32.500 0.055 0.000 1.064 73 K HN 0.000 nan 8.250 nan 0.000 0.543