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 2v18_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.879 174.900 -0.036 0.000 0.946 2 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 K N 0.450 120.826 120.400 -0.040 0.000 2.237 3 K HA 0.624 4.944 4.320 -0.000 0.000 0.270 3 K C -0.985 175.537 176.600 -0.130 0.000 1.015 3 K CA -0.200 56.008 56.287 -0.133 0.000 0.949 3 K CB 2.413 34.810 32.500 -0.171 0.000 0.976 3 K HN 0.135 nan 8.250 nan 0.000 0.472 4 V N 2.955 122.723 119.914 -0.245 0.000 2.638 4 V HA 0.314 4.433 4.120 -0.000 0.000 0.306 4 V C -1.261 174.646 176.094 -0.311 0.000 1.052 4 V CA -0.978 61.233 62.300 -0.148 0.000 0.885 4 V CB 0.926 32.704 31.823 -0.076 0.000 0.999 4 V HN 0.580 nan 8.190 nan 0.000 0.424 5 Y N 2.205 122.494 120.300 -0.019 0.000 2.528 5 Y HA 0.658 5.208 4.550 -0.001 0.000 0.335 5 Y C 0.190 175.968 175.900 -0.204 0.000 1.093 5 Y CA -0.873 57.183 58.100 -0.073 0.000 1.134 5 Y CB 1.690 40.231 38.460 0.136 0.000 1.253 5 Y HN 0.480 nan 8.280 nan 0.000 0.478 6 K N 1.837 122.007 120.400 -0.383 0.000 2.259 6 K HA 0.503 4.823 4.320 -0.000 0.000 0.252 6 K C -1.411 174.892 176.600 -0.494 0.000 0.936 6 K CA -0.823 55.182 56.287 -0.471 0.000 0.810 6 K CB 1.115 33.234 32.500 -0.635 0.000 1.143 6 K HN 0.640 nan 8.250 nan 0.000 0.427 7 K N 2.064 122.343 120.400 -0.201 0.000 2.182 7 K HA 0.458 4.777 4.320 -0.000 0.000 0.262 7 K C -1.308 175.288 176.600 -0.007 0.000 0.957 7 K CA -0.867 55.346 56.287 -0.124 0.000 0.842 7 K CB 2.198 34.665 32.500 -0.055 0.000 1.099 7 K HN 0.197 nan 8.250 nan 0.000 0.438 8 V N 2.295 122.243 119.914 0.057 0.000 2.588 8 V HA 0.185 4.305 4.120 -0.000 0.000 0.304 8 V C -0.800 175.320 176.094 0.043 0.000 1.042 8 V CA -0.761 61.594 62.300 0.091 0.000 0.877 8 V CB 1.851 33.783 31.823 0.181 0.000 0.996 8 V HN 0.752 nan 8.190 nan 0.000 0.425 9 E N 4.978 125.198 120.200 0.034 0.000 2.081 9 E HA 0.572 4.922 4.350 -0.000 0.000 0.281 9 E C -1.341 175.268 176.600 0.015 0.000 0.986 9 E CA -0.320 56.094 56.400 0.024 0.000 0.796 9 E CB 0.810 30.525 29.700 0.025 0.000 1.085 9 E HN 0.536 nan 8.360 nan 0.000 0.398 10 L N 3.220 124.447 121.223 0.007 0.000 2.319 10 L HA 0.586 4.926 4.340 -0.000 0.000 0.267 10 L C -0.745 176.122 176.870 -0.004 0.000 1.011 10 L CA -1.338 53.499 54.840 -0.006 0.000 0.818 10 L CB 2.072 44.118 42.059 -0.023 0.000 1.316 10 L HN 0.280 nan 8.230 nan 0.000 0.432 11 V N 0.794 120.703 119.914 -0.007 0.000 2.349 11 V HA 0.451 4.570 4.120 -0.000 0.000 0.284 11 V C 0.419 176.506 176.094 -0.011 0.000 1.014 11 V CA -0.573 61.726 62.300 -0.003 0.000 0.826 11 V CB 1.254 33.080 31.823 0.005 0.000 1.009 11 V HN 0.861 nan 8.190 nan 0.000 0.431 12 G N 2.944 111.732 108.800 -0.020 0.000 2.353 12 G HA2 0.569 4.528 3.960 -0.000 0.000 0.284 12 G HA3 0.569 4.528 3.960 -0.000 0.000 0.284 12 G C 0.099 174.998 174.900 -0.002 0.000 1.172 12 G CA -0.011 45.074 45.100 -0.026 0.000 0.854 12 G HN 0.740 nan 8.290 nan 0.000 0.485 13 T N -1.335 113.221 114.554 0.004 0.000 2.908 13 T HA 0.762 5.112 4.350 -0.000 0.000 0.290 13 T C -0.367 174.354 174.700 0.035 0.000 1.034 13 T CA -0.816 61.301 62.100 0.029 0.000 1.010 13 T CB 2.122 71.001 68.868 0.020 0.000 1.068 13 T HN 0.928 nan 8.240 nan 0.000 0.481 14 S N 0.298 116.044 115.700 0.078 0.000 2.543 14 S HA 0.314 4.784 4.470 -0.000 0.000 0.274 14 S C 0.045 174.738 174.600 0.154 0.000 1.149 14 S CA -0.672 57.579 58.200 0.084 0.000 0.866 14 S CB 1.726 64.960 63.200 0.057 0.000 1.111 14 S HN 0.821 nan 8.310 nan 0.000 0.457 15 E N 1.468 121.734 120.200 0.110 0.000 2.442 15 E HA 0.021 4.371 4.350 -0.000 0.000 0.195 15 E C 0.844 177.555 176.600 0.185 0.000 1.030 15 E CA 0.246 56.719 56.400 0.121 0.000 0.869 15 E CB 0.246 29.978 29.700 0.052 0.000 0.857 15 E HN 0.545 nan 8.360 nan 0.000 0.505 16 E N 0.371 120.656 120.200 0.141 0.000 2.075 16 E HA 0.098 4.448 4.350 -0.000 0.000 0.190 16 E C 1.119 177.745 176.600 0.043 0.000 0.969 16 E CA 0.672 57.125 56.400 0.087 0.000 0.815 16 E CB 0.529 30.244 29.700 0.026 0.000 0.776 16 E HN 0.177 nan 8.360 nan 0.000 0.457 17 G N -0.744 108.010 108.800 -0.077 0.000 2.342 17 G HA2 0.273 4.233 3.960 -0.000 0.000 0.297 17 G HA3 0.273 4.233 3.960 -0.000 0.000 0.297 17 G C 0.122 174.715 174.900 -0.511 0.000 1.313 17 G CA -0.662 44.140 45.100 -0.497 0.000 0.830 17 G HN 0.015 nan 8.290 nan 0.000 0.506 18 L N -0.330 120.543 121.223 -0.583 0.000 2.027 18 L HA 0.019 4.358 4.340 -0.000 0.000 0.206 18 L C 2.823 179.600 176.870 -0.155 0.000 1.074 18 L CA 1.561 56.219 54.840 -0.303 0.000 0.745 18 L CB -0.312 41.610 42.059 -0.228 0.000 0.898 18 L HN 0.659 nan 8.230 nan 0.000 0.433 19 E N 0.340 120.457 120.200 -0.139 0.000 2.085 19 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 19 E C 2.241 178.786 176.600 -0.092 0.000 0.994 19 E CA 1.505 57.851 56.400 -0.091 0.000 0.801 19 E CB -0.285 29.374 29.700 -0.068 0.000 0.743 19 E HN 0.462 nan 8.360 nan 0.000 0.453 20 A N 0.707 123.473 122.820 -0.091 0.000 1.972 20 A HA -0.075 4.244 4.320 -0.000 0.000 0.219 20 A C 2.313 179.863 177.584 -0.056 0.000 1.169 20 A CA 1.696 53.694 52.037 -0.064 0.000 0.635 20 A CB -0.682 18.291 19.000 -0.045 0.000 0.810 20 A HN 0.297 nan 8.150 nan 0.000 0.446 21 A N 0.051 122.839 122.820 -0.053 0.000 1.873 21 A HA -0.039 4.281 4.320 -0.000 0.000 0.215 21 A C 2.096 179.638 177.584 -0.069 0.000 1.186 21 A CA 1.427 53.447 52.037 -0.029 0.000 0.616 21 A CB -0.580 18.429 19.000 0.014 0.000 0.823 21 A HN 0.472 nan 8.150 nan 0.000 0.442 22 I N -0.397 120.109 120.570 -0.106 0.000 2.163 22 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 22 I C 2.710 178.698 176.117 -0.215 0.000 1.085 22 I CA 1.281 62.465 61.300 -0.193 0.000 1.347 22 I CB -0.334 37.512 38.000 -0.257 0.000 1.044 22 I HN 0.350 nan 8.210 nan 0.000 0.408 23 Q N 0.489 120.193 119.800 -0.159 0.000 2.170 23 Q HA -0.160 4.180 4.340 -0.000 0.000 0.203 23 Q C 2.465 178.402 176.000 -0.104 0.000 0.976 23 Q CA 1.692 57.416 55.803 -0.132 0.000 0.858 23 Q CB -0.335 28.349 28.738 -0.090 0.000 0.907 23 Q HN 0.593 nan 8.270 nan 0.000 0.433 24 A N 1.187 123.957 122.820 -0.084 0.000 1.877 24 A HA -0.111 4.209 4.320 -0.000 0.000 0.216 24 A C 2.356 179.896 177.584 -0.073 0.000 1.186 24 A CA 1.903 53.902 52.037 -0.063 0.000 0.620 24 A CB -0.690 18.285 19.000 -0.043 0.000 0.822 24 A HN 0.373 nan 8.150 nan 0.000 0.443 25 A N -0.261 122.505 122.820 -0.089 0.000 1.877 25 A HA -0.053 4.267 4.320 -0.000 0.000 0.216 25 A C 2.165 179.685 177.584 -0.107 0.000 1.186 25 A CA 1.563 53.545 52.037 -0.091 0.000 0.620 25 A CB -0.623 18.317 19.000 -0.099 0.000 0.822 25 A HN 0.478 nan 8.150 nan 0.000 0.443 26 L N -0.988 120.151 121.223 -0.139 0.000 2.156 26 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 26 L C 3.021 179.832 176.870 -0.097 0.000 1.095 26 L CA 0.838 55.599 54.840 -0.133 0.000 0.770 26 L CB -0.544 41.410 42.059 -0.175 0.000 0.914 26 L HN 0.442 nan 8.230 nan 0.000 0.439 27 A N 0.256 123.024 122.820 -0.087 0.000 1.930 27 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 27 A C 2.367 179.910 177.584 -0.068 0.000 1.175 27 A CA 1.599 53.595 52.037 -0.068 0.000 0.627 27 A CB -0.374 18.591 19.000 -0.058 0.000 0.815 27 A HN 0.267 nan 8.150 nan 0.000 0.443 28 R N 0.144 120.602 120.500 -0.070 0.000 2.073 28 R HA 0.112 4.451 4.340 -0.000 0.000 0.229 28 R C 2.132 178.380 176.300 -0.086 0.000 1.120 28 R CA 1.718 57.777 56.100 -0.068 0.000 0.967 28 R CB -0.912 29.352 30.300 -0.059 0.000 0.862 28 R HN 0.347 nan 8.270 nan 0.000 0.436 29 A N 0.993 123.753 122.820 -0.099 0.000 1.908 29 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 29 A C 2.216 179.712 177.584 -0.147 0.000 1.181 29 A CA 1.714 53.671 52.037 -0.133 0.000 0.627 29 A CB -0.666 18.255 19.000 -0.132 0.000 0.818 29 A HN 0.439 nan 8.150 nan 0.000 0.445 30 R N -0.014 120.417 120.500 -0.115 0.000 2.193 30 R HA -0.109 4.231 4.340 -0.000 0.000 0.229 30 R C 1.778 178.016 176.300 -0.103 0.000 1.110 30 R CA 1.615 57.651 56.100 -0.107 0.000 0.988 30 R CB -0.245 30.009 30.300 -0.076 0.000 0.871 30 R HN 0.502 nan 8.270 nan 0.000 0.458 31 K N -0.918 119.427 120.400 -0.092 0.000 2.211 31 K HA -0.070 4.250 4.320 -0.000 0.000 0.203 31 K C 1.296 177.841 176.600 -0.091 0.000 1.050 31 K CA 1.666 57.905 56.287 -0.080 0.000 0.945 31 K CB 0.167 32.628 32.500 -0.066 0.000 0.732 31 K HN 0.139 nan 8.250 nan 0.000 0.451 32 T N -0.249 114.234 114.554 -0.119 0.000 2.989 32 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 32 T C 0.061 174.654 174.700 -0.179 0.000 0.981 32 T CA -0.158 61.866 62.100 -0.127 0.000 0.980 32 T CB 0.548 69.347 68.868 -0.116 0.000 1.133 32 T HN -0.092 nan 8.240 nan 0.000 0.489 33 L N 2.078 123.150 121.223 -0.252 0.000 2.325 33 L HA 0.622 4.962 4.340 -0.000 0.000 0.278 33 L C -0.037 176.648 176.870 -0.308 0.000 1.023 33 L CA -0.944 53.663 54.840 -0.389 0.000 0.811 33 L CB 1.746 43.388 42.059 -0.695 0.000 1.249 33 L HN -0.088 nan 8.230 nan 0.000 0.431 34 R N 0.797 121.121 120.500 -0.293 0.000 2.787 34 R HA 0.448 4.788 4.340 -0.000 0.000 0.271 34 R C -0.614 175.545 176.300 -0.235 0.000 0.993 34 R CA -0.940 54.945 56.100 -0.358 0.000 0.993 34 R CB 1.111 31.107 30.300 -0.506 0.000 1.155 34 R HN 0.655 nan 8.270 nan 0.000 0.486 35 H N 0.011 119.126 119.070 0.075 0.000 2.826 35 H HA -0.158 4.398 4.556 -0.000 0.000 0.306 35 H C -0.567 174.895 175.328 0.223 0.000 1.235 35 H CA 0.270 56.407 56.048 0.149 0.000 1.150 35 H CB -1.883 27.979 29.762 0.167 0.000 1.409 35 H HN 0.428 nan 8.280 nan 0.000 0.420 36 L N 1.184 122.518 121.223 0.184 0.000 2.462 36 L HA 0.000 4.340 4.340 -0.000 0.000 0.272 36 L C 1.331 178.340 176.870 0.233 0.000 1.166 36 L CA 0.558 55.510 54.840 0.187 0.000 0.880 36 L CB 0.449 42.542 42.059 0.057 0.000 1.142 36 L HN 0.158 nan 8.230 nan 0.000 0.473 37 D N 1.664 122.235 120.400 0.284 0.000 2.929 37 D HA 0.100 4.740 4.640 -0.000 0.000 0.291 37 D C -0.247 176.301 176.300 0.412 0.000 1.086 37 D CA 0.528 54.752 54.000 0.373 0.000 0.971 37 D CB 0.512 41.643 40.800 0.552 0.000 1.275 37 D HN 0.536 nan 8.370 nan 0.000 0.469 38 W N 1.013 122.390 121.300 0.128 0.000 3.062 38 W HA 0.593 5.252 4.660 -0.000 0.000 0.336 38 W C -1.683 174.943 176.519 0.178 0.000 1.224 38 W CA -1.346 56.043 57.345 0.074 0.000 1.159 38 W CB 0.453 29.877 29.460 -0.059 0.000 1.454 38 W HN -0.150 nan 8.180 nan 0.000 0.569 39 F N -0.083 119.898 119.950 0.052 0.000 2.620 39 F HA 0.832 5.358 4.527 -0.000 0.000 0.320 39 F C -1.059 174.814 175.800 0.121 0.000 1.069 39 F CA -1.581 56.384 58.000 -0.058 0.000 0.953 39 F CB 2.122 41.104 39.000 -0.031 0.000 1.322 39 F HN 0.482 nan 8.300 nan 0.000 0.479 40 E N 1.592 121.933 120.200 0.234 0.000 2.281 40 E HA 0.417 4.766 4.350 -0.000 0.000 0.266 40 E C -1.608 175.114 176.600 0.203 0.000 0.893 40 E CA -1.035 55.466 56.400 0.169 0.000 0.798 40 E CB 2.828 32.629 29.700 0.169 0.000 1.245 40 E HN 0.519 nan 8.360 nan 0.000 0.410 41 V N 4.545 124.578 119.914 0.199 0.000 2.455 41 V HA 0.031 4.150 4.120 -0.000 0.000 0.273 41 V C 1.055 177.211 176.094 0.103 0.000 1.045 41 V CA 0.025 62.424 62.300 0.164 0.000 0.976 41 V CB 0.819 32.741 31.823 0.165 0.000 0.993 41 V HN 0.626 nan 8.190 nan 0.000 0.475 42 K N 3.547 123.998 120.400 0.085 0.000 2.168 42 K HA 0.163 4.483 4.320 -0.000 0.000 0.201 42 K C 0.582 177.214 176.600 0.053 0.000 1.049 42 K CA 0.748 57.073 56.287 0.063 0.000 0.974 42 K CB 0.481 33.014 32.500 0.055 0.000 0.792 42 K HN 0.953 nan 8.250 nan 0.000 0.463 43 E N -0.383 119.849 120.200 0.053 0.000 2.401 43 E HA 0.395 4.744 4.350 -0.000 0.000 0.280 43 E C -1.145 175.486 176.600 0.052 0.000 1.039 43 E CA -0.632 55.796 56.400 0.048 0.000 0.814 43 E CB 1.297 31.020 29.700 0.039 0.000 1.275 43 E HN -0.130 nan 8.360 nan 0.000 0.448 44 I N 1.606 122.209 120.570 0.055 0.000 2.382 44 I HA 0.492 4.662 4.170 -0.000 0.000 0.286 44 I C -0.043 176.111 176.117 0.062 0.000 1.002 44 I CA -0.520 60.821 61.300 0.068 0.000 1.135 44 I CB 1.342 39.389 38.000 0.079 0.000 1.288 44 I HN 0.419 nan 8.210 nan 0.000 0.448 45 R N 3.508 124.043 120.500 0.059 0.000 3.076 45 R HA 0.948 5.288 4.340 -0.000 0.000 0.239 45 R C -0.389 175.928 176.300 0.029 0.000 1.392 45 R CA -1.191 54.931 56.100 0.037 0.000 1.044 45 R CB 2.057 32.371 30.300 0.023 0.000 1.389 45 R HN 0.740 nan 8.270 nan 0.000 0.498 46 G N -0.381 108.413 108.800 -0.010 0.000 2.322 46 G HA2 0.301 4.261 3.960 -0.000 0.000 0.295 46 G HA3 0.301 4.261 3.960 -0.000 0.000 0.295 46 G C -1.325 173.532 174.900 -0.072 0.000 1.369 46 G CA -0.600 44.466 45.100 -0.057 0.000 0.821 46 G HN 0.608 nan 8.290 nan 0.000 0.536 47 T N -1.787 112.707 114.554 -0.100 0.000 2.950 47 T HA 0.800 5.150 4.350 -0.000 0.000 0.288 47 T C -0.225 174.411 174.700 -0.106 0.000 1.035 47 T CA -0.737 61.315 62.100 -0.081 0.000 1.028 47 T CB 1.827 70.658 68.868 -0.062 0.000 1.109 47 T HN 0.613 nan 8.240 nan 0.000 0.514 48 I N 0.961 121.486 120.570 -0.076 0.000 2.465 48 I HA 0.649 4.819 4.170 -0.000 0.000 0.291 48 I C 0.702 176.787 176.117 -0.055 0.000 1.014 48 I CA -0.814 60.443 61.300 -0.072 0.000 1.093 48 I CB 1.925 39.893 38.000 -0.053 0.000 1.267 48 I HN 0.976 nan 8.210 nan 0.000 0.431 49 G N 2.952 111.719 108.800 -0.055 0.000 3.209 49 G HA2 0.279 4.239 3.960 -0.000 0.000 0.236 49 G HA3 0.279 4.239 3.960 -0.000 0.000 0.236 49 G C 0.252 175.133 174.900 -0.031 0.000 1.329 49 G CA -0.180 44.897 45.100 -0.039 0.000 1.015 49 G HN 0.597 nan 8.290 nan 0.000 0.571 50 E N -0.898 119.288 120.200 -0.023 0.000 2.204 50 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 50 E C 1.945 178.536 176.600 -0.016 0.000 0.989 50 E CA 1.472 57.862 56.400 -0.017 0.000 0.824 50 E CB -0.069 29.623 29.700 -0.013 0.000 0.756 50 E HN 0.432 nan 8.360 nan 0.000 0.477 51 A N -0.536 122.272 122.820 -0.019 0.000 2.507 51 A HA 0.612 4.932 4.320 -0.000 0.000 0.270 51 A C 0.978 178.551 177.584 -0.019 0.000 1.318 51 A CA 0.454 52.483 52.037 -0.014 0.000 0.924 51 A CB -0.454 18.541 19.000 -0.009 0.000 1.061 51 A HN 0.389 nan 8.150 nan 0.000 0.516 52 G N -0.956 107.827 108.800 -0.029 0.000 2.578 52 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.232 52 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.232 52 G C 0.008 174.861 174.900 -0.078 0.000 1.176 52 G CA -0.355 44.721 45.100 -0.039 0.000 0.968 52 G HN 0.850 nan 8.290 nan 0.000 0.583 53 V N 2.269 122.111 119.914 -0.118 0.000 2.694 53 V HA 0.306 4.426 4.120 -0.000 0.000 0.306 53 V C 1.653 177.620 176.094 -0.211 0.000 1.054 53 V CA 1.964 64.113 62.300 -0.252 0.000 1.161 53 V CB 1.330 32.846 31.823 -0.511 0.000 0.916 53 V HN 0.926 nan 8.190 nan 0.000 0.490 54 K N 3.029 123.303 120.400 -0.211 0.000 2.273 54 K HA 0.226 4.546 4.320 -0.000 0.000 0.206 54 K C 0.610 177.130 176.600 -0.134 0.000 1.072 54 K CA 0.209 56.418 56.287 -0.130 0.000 0.953 54 K CB 0.488 32.934 32.500 -0.089 0.000 1.043 54 K HN 0.780 nan 8.250 nan 0.000 0.477 55 E N 0.035 120.127 120.200 -0.180 0.000 2.274 55 E HA 0.167 4.517 4.350 -0.000 0.000 0.269 55 E C -1.680 174.821 176.600 -0.165 0.000 0.891 55 E CA -0.710 55.625 56.400 -0.109 0.000 0.784 55 E CB 0.900 30.573 29.700 -0.046 0.000 1.225 55 E HN 0.053 nan 8.360 nan 0.000 0.412 56 Y N 2.257 122.553 120.300 -0.006 0.000 2.319 56 Y HA 0.206 4.756 4.550 -0.000 0.000 0.328 56 Y C 0.283 176.178 175.900 -0.008 0.000 1.133 56 Y CA 0.077 58.174 58.100 -0.005 0.000 1.265 56 Y CB 1.180 39.637 38.460 -0.005 0.000 1.218 56 Y HN 0.388 nan 8.280 nan 0.000 0.508 57 Q N 2.485 122.368 119.800 0.139 0.000 2.397 57 Q HA 0.417 4.757 4.340 -0.000 0.000 0.260 57 Q C -1.513 174.528 176.000 0.069 0.000 1.002 57 Q CA -0.615 55.232 55.803 0.074 0.000 0.716 57 Q CB 2.001 30.761 28.738 0.036 0.000 1.258 57 Q HN 0.419 nan 8.270 nan 0.000 0.477 58 V N 3.273 123.219 119.914 0.052 0.000 2.348 58 V HA 0.224 4.344 4.120 -0.000 0.000 0.270 58 V C 0.182 176.293 176.094 0.027 0.000 1.037 58 V CA -0.644 61.680 62.300 0.041 0.000 0.872 58 V CB 1.202 33.038 31.823 0.022 0.000 1.002 58 V HN 0.484 nan 8.190 nan 0.000 0.464 59 V N 6.861 126.797 119.914 0.036 0.000 2.530 59 V HA 0.380 4.500 4.120 -0.000 0.000 0.282 59 V C -0.083 176.038 176.094 0.046 0.000 1.048 59 V CA -0.154 62.165 62.300 0.033 0.000 0.997 59 V CB 1.237 33.080 31.823 0.033 0.000 0.987 59 V HN 0.599 nan 8.190 nan 0.000 0.477 60 L N 4.784 126.030 121.223 0.039 0.000 2.455 60 L HA 0.560 4.900 4.340 -0.000 0.000 0.264 60 L C -0.512 176.388 176.870 0.050 0.000 0.968 60 L CA -0.190 54.685 54.840 0.057 0.000 0.827 60 L CB 2.335 44.401 42.059 0.011 0.000 1.317 60 L HN 0.686 nan 8.230 nan 0.000 0.407 61 E N 2.466 122.708 120.200 0.071 0.000 2.151 61 E HA 0.603 4.953 4.350 -0.000 0.000 0.275 61 E C -1.375 175.209 176.600 -0.028 0.000 0.936 61 E CA -0.559 55.856 56.400 0.025 0.000 0.777 61 E CB 2.069 31.789 29.700 0.034 0.000 1.108 61 E HN 0.356 nan 8.360 nan 0.000 0.401 62 V N 2.930 122.800 119.914 -0.075 0.000 2.384 62 V HA 0.528 4.647 4.120 -0.000 0.000 0.287 62 V C 0.286 176.215 176.094 -0.274 0.000 1.020 62 V CA -0.614 61.607 62.300 -0.132 0.000 0.850 62 V CB 1.754 33.564 31.823 -0.021 0.000 0.987 62 V HN 0.752 nan 8.190 nan 0.000 0.436 63 G N 4.724 113.063 108.800 -0.768 0.000 2.372 63 G HA2 0.735 4.695 3.960 -0.000 0.000 0.323 63 G HA3 0.735 4.695 3.960 -0.000 0.000 0.323 63 G C -1.057 173.625 174.900 -0.364 0.000 1.152 63 G CA -0.376 44.053 45.100 -1.118 0.000 0.906 63 G HN 0.689 nan 8.290 nan 0.000 0.460 64 F N 0.244 120.123 119.950 -0.118 0.000 2.588 64 F HA 0.700 5.227 4.527 -0.000 0.000 0.310 64 F C -0.223 175.742 175.800 0.274 0.000 1.082 64 F CA -1.720 56.359 58.000 0.132 0.000 0.929 64 F CB 1.733 40.769 39.000 0.061 0.000 1.254 64 F HN 0.448 nan 8.300 nan 0.000 0.455 65 R N 3.111 123.849 120.500 0.395 0.000 2.347 65 R HA 0.447 4.787 4.340 -0.000 0.000 0.304 65 R C -0.885 175.434 176.300 0.032 0.000 1.072 65 R CA -0.474 55.608 56.100 -0.031 0.000 0.980 65 R CB 0.562 30.794 30.300 -0.113 0.000 0.986 65 R HN 0.868 nan 8.270 nan 0.000 0.448 66 L N 4.179 125.318 121.223 -0.141 0.000 2.380 66 L HA 0.140 4.479 4.340 -0.000 0.000 0.273 66 L C 0.754 177.603 176.870 -0.036 0.000 1.138 66 L CA 0.127 54.955 54.840 -0.021 0.000 0.832 66 L CB 0.967 42.981 42.059 -0.076 0.000 1.124 66 L HN 0.620 nan 8.230 nan 0.000 0.454 67 E N 2.188 122.417 120.200 0.049 0.000 2.376 67 E HA 0.101 4.451 4.350 -0.000 0.000 0.254 67 E C -0.269 176.326 176.600 -0.009 0.000 1.213 67 E CA -0.593 55.814 56.400 0.012 0.000 0.945 67 E CB 0.418 30.172 29.700 0.088 0.000 1.057 67 E HN 0.463 nan 8.360 nan 0.000 0.479 68 E N -0.087 120.104 120.200 -0.014 0.000 3.375 68 E HA -0.233 4.116 4.350 -0.000 0.000 0.160 68 E C -1.102 175.481 176.600 -0.028 0.000 1.617 68 E CA 0.600 56.993 56.400 -0.013 0.000 0.787 68 E CB -1.366 28.335 29.700 0.002 0.000 1.087 68 E HN 0.746 nan 8.360 nan 0.000 0.375 69 T N 0.000 114.532 114.554 -0.036 0.000 0.000 69 T HA 0.000 4.350 4.350 -0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000