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 2a6r_1_D DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYHY 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 0.000 176.268 176.300 -0.054 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 1 M CB 0.000 32.545 32.600 -0.092 0.000 1.302 2 K N 1.360 121.732 120.400 -0.047 0.000 2.218 2 K HA 0.572 4.892 4.320 0.000 0.000 0.276 2 K C -1.123 175.444 176.600 -0.055 0.000 1.022 2 K CA -0.675 55.590 56.287 -0.035 0.000 0.946 2 K CB 1.203 33.688 32.500 -0.025 0.000 1.000 2 K HN 0.421 nan 8.250 nan 0.000 0.468 3 L N 5.070 126.268 121.223 -0.041 0.000 2.265 3 L HA 0.403 4.743 4.340 0.000 0.000 0.289 3 L C -1.102 175.726 176.870 -0.069 0.000 1.033 3 L CA -0.108 54.676 54.840 -0.094 0.000 0.814 3 L CB 0.557 42.593 42.059 -0.038 0.000 1.203 3 L HN 0.494 nan 8.230 nan 0.000 0.423 4 I N 4.705 125.186 120.570 -0.149 0.000 2.378 4 I HA 0.310 4.480 4.170 0.000 0.000 0.291 4 I C -1.173 174.884 176.117 -0.100 0.000 0.992 4 I CA -0.434 60.838 61.300 -0.046 0.000 1.154 4 I CB 1.170 39.166 38.000 -0.006 0.000 1.315 4 I HN 0.568 nan 8.210 nan 0.000 0.448 5 W N 4.744 126.070 121.300 0.044 0.000 2.478 5 W HA 0.488 5.148 4.660 -0.000 0.000 0.318 5 W C 0.585 177.176 176.519 0.120 0.000 1.062 5 W CA -0.541 56.879 57.345 0.125 0.000 1.210 5 W CB 1.674 31.272 29.460 0.230 0.000 1.325 5 W HN 0.461 nan 8.180 nan 0.000 0.496 6 S N 0.466 116.385 115.700 0.364 0.000 2.624 6 S HA 0.138 4.608 4.470 0.000 0.000 0.263 6 S C 0.946 175.729 174.600 0.305 0.000 1.287 6 S CA -0.356 58.002 58.200 0.264 0.000 0.990 6 S CB 1.282 64.613 63.200 0.218 0.000 0.950 6 S HN 0.675 nan 8.310 nan 0.000 0.561 7 E N 0.582 120.914 120.200 0.220 0.000 2.085 7 E HA -0.194 4.156 4.350 0.000 0.000 0.194 7 E C 1.744 178.491 176.600 0.245 0.000 0.994 7 E CA 1.663 58.194 56.400 0.219 0.000 0.801 7 E CB -0.112 29.675 29.700 0.145 0.000 0.743 7 E HN 0.754 nan 8.360 nan 0.000 0.453 8 E N -0.103 120.221 120.200 0.206 0.000 2.072 8 E HA -0.155 4.195 4.350 0.000 0.000 0.191 8 E C 2.141 178.878 176.600 0.227 0.000 0.985 8 E CA 1.443 57.950 56.400 0.180 0.000 0.801 8 E CB -0.236 29.551 29.700 0.146 0.000 0.750 8 E HN 0.220 nan 8.360 nan 0.000 0.452 9 S N 0.145 116.039 115.700 0.323 0.000 2.383 9 S HA -0.163 4.307 4.470 0.000 0.000 0.227 9 S C 1.869 176.781 174.600 0.519 0.000 1.026 9 S CA 0.615 59.078 58.200 0.438 0.000 0.981 9 S CB -0.748 62.760 63.200 0.512 0.000 0.818 9 S HN 0.560 nan 8.310 nan 0.000 0.472 10 W N 2.510 123.989 121.300 0.300 0.000 2.358 10 W HA -0.133 4.528 4.660 0.001 0.000 0.303 10 W C 1.084 177.626 176.519 0.039 0.000 1.208 10 W CA 1.544 58.910 57.345 0.035 0.000 1.274 10 W CB -0.310 29.133 29.460 -0.028 0.000 1.138 10 W HN 0.309 nan 8.180 nan 0.000 0.515 11 D N 0.652 121.099 120.400 0.078 0.000 2.144 11 D HA -0.188 4.452 4.640 0.000 0.000 0.199 11 D C 1.585 177.813 176.300 -0.120 0.000 0.984 11 D CA 1.627 55.598 54.000 -0.050 0.000 0.834 11 D CB -0.620 40.198 40.800 0.030 0.000 0.955 11 D HN 0.129 nan 8.370 nan 0.000 0.465 12 D N -0.431 119.947 120.400 -0.037 0.000 2.104 12 D HA -0.185 4.455 4.640 0.000 0.000 0.194 12 D C 1.946 178.197 176.300 -0.082 0.000 0.994 12 D CA 0.722 54.668 54.000 -0.090 0.000 0.830 12 D CB -0.484 40.372 40.800 0.093 0.000 0.959 12 D HN 0.272 nan 8.370 nan 0.000 0.452 13 Y N 1.353 121.559 120.300 -0.157 0.000 2.181 13 Y HA -0.137 4.413 4.550 0.000 0.000 0.288 13 Y C 2.273 177.936 175.900 -0.394 0.000 1.146 13 Y CA 1.145 59.109 58.100 -0.228 0.000 1.164 13 Y CB -0.436 37.627 38.460 -0.662 0.000 0.982 13 Y HN -0.078 nan 8.280 nan 0.000 0.515 14 L N -1.424 119.464 121.223 -0.557 0.000 2.046 14 L HA -0.265 4.075 4.340 0.000 0.000 0.208 14 L C 2.327 178.986 176.870 -0.351 0.000 1.077 14 L CA 1.792 56.318 54.840 -0.524 0.000 0.747 14 L CB -0.978 40.809 42.059 -0.454 0.000 0.896 14 L HN 0.289 nan 8.230 nan 0.000 0.432 15 Y N -0.258 119.785 120.300 -0.427 0.000 2.128 15 Y HA -0.299 4.250 4.550 -0.001 0.000 0.284 15 Y C 2.188 177.831 175.900 -0.429 0.000 1.154 15 Y CA 1.445 59.265 58.100 -0.467 0.000 1.149 15 Y CB -0.602 37.468 38.460 -0.649 0.000 0.976 15 Y HN 0.079 nan 8.280 nan 0.000 0.505 16 W N 0.596 121.697 121.300 -0.332 0.000 2.374 16 W HA -0.197 4.463 4.660 -0.000 0.000 0.288 16 W C 2.482 178.740 176.519 -0.436 0.000 1.218 16 W CA 1.034 58.141 57.345 -0.397 0.000 1.245 16 W CB -0.283 29.016 29.460 -0.269 0.000 1.126 16 W HN 0.121 nan 8.180 nan 0.000 0.545 17 Q N 0.197 119.833 119.800 -0.273 0.000 2.167 17 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 17 Q C 1.622 177.480 176.000 -0.237 0.000 0.970 17 Q CA 1.348 56.974 55.803 -0.294 0.000 0.855 17 Q CB -0.180 28.331 28.738 -0.379 0.000 0.911 17 Q HN 0.474 nan 8.270 nan 0.000 0.438 18 E N -1.001 119.025 120.200 -0.290 0.000 2.400 18 E HA -0.014 4.337 4.350 0.000 0.000 0.195 18 E C 1.244 177.669 176.600 -0.292 0.000 1.012 18 E CA 0.839 57.081 56.400 -0.263 0.000 0.875 18 E CB 0.506 30.047 29.700 -0.265 0.000 0.859 18 E HN 0.209 nan 8.360 nan 0.000 0.498 19 T N -0.327 114.006 114.554 -0.368 0.000 3.071 19 T HA 0.019 4.369 4.350 0.000 0.000 0.239 19 T C 0.201 174.856 174.700 -0.074 0.000 0.997 19 T CA 0.241 62.162 62.100 -0.298 0.000 1.134 19 T CB 0.456 68.953 68.868 -0.620 0.000 0.928 19 T HN -0.062 nan 8.240 nan 0.000 0.453 20 D N 0.373 120.778 120.400 0.009 0.000 2.613 20 D HA 0.228 4.868 4.640 0.000 0.000 0.230 20 D C 0.316 176.578 176.300 -0.063 0.000 1.365 20 D CA -0.321 53.672 54.000 -0.011 0.000 0.976 20 D CB 1.341 42.144 40.800 0.005 0.000 1.415 20 D HN -0.254 nan 8.370 nan 0.000 0.589 21 K N 2.265 122.621 120.400 -0.073 0.000 2.211 21 K HA -0.073 4.247 4.320 0.000 0.000 0.204 21 K C 1.673 178.219 176.600 -0.089 0.000 1.047 21 K CA 0.763 57.000 56.287 -0.084 0.000 0.935 21 K CB 0.169 32.629 32.500 -0.066 0.000 0.728 21 K HN 0.448 nan 8.250 nan 0.000 0.452 22 R N 0.398 120.843 120.500 -0.091 0.000 2.096 22 R HA -0.001 4.339 4.340 0.000 0.000 0.235 22 R C 2.277 178.489 176.300 -0.146 0.000 1.127 22 R CA 0.867 56.910 56.100 -0.096 0.000 0.968 22 R CB -0.218 30.033 30.300 -0.083 0.000 0.861 22 R HN 0.074 nan 8.270 nan 0.000 0.440 23 I N 0.352 120.776 120.570 -0.244 0.000 2.252 23 I HA -0.187 3.983 4.170 0.000 0.000 0.245 23 I C 2.284 178.233 176.117 -0.281 0.000 1.102 23 I CA 1.232 62.281 61.300 -0.418 0.000 1.385 23 I CB -0.858 36.568 38.000 -0.957 0.000 1.064 23 I HN -0.029 nan 8.210 nan 0.000 0.414 24 V N 1.243 121.046 119.914 -0.185 0.000 2.295 24 V HA -0.280 3.840 4.120 0.000 0.000 0.246 24 V C 2.521 178.626 176.094 0.018 0.000 1.049 24 V CA 1.717 63.967 62.300 -0.083 0.000 1.024 24 V CB -0.777 30.942 31.823 -0.173 0.000 0.648 24 V HN 0.387 nan 8.190 nan 0.000 0.447 25 K N 0.150 120.536 120.400 -0.023 0.000 2.063 25 K HA -0.261 4.059 4.320 0.000 0.000 0.208 25 K C 2.261 178.868 176.600 0.013 0.000 1.048 25 K CA 1.699 57.990 56.287 0.006 0.000 0.928 25 K CB -0.251 32.239 32.500 -0.016 0.000 0.713 25 K HN 0.231 nan 8.250 nan 0.000 0.442 26 K N 1.743 122.128 120.400 -0.024 0.000 2.057 26 K HA -0.076 4.244 4.320 0.000 0.000 0.207 26 K C 1.753 178.362 176.600 0.016 0.000 1.049 26 K CA 1.265 57.539 56.287 -0.021 0.000 0.931 26 K CB -0.295 32.168 32.500 -0.062 0.000 0.714 26 K HN 0.095 nan 8.250 nan 0.000 0.440 27 I N 0.892 121.492 120.570 0.050 0.000 2.179 27 I HA -0.310 3.860 4.170 0.000 0.000 0.242 27 I C 1.687 177.885 176.117 0.135 0.000 1.088 27 I CA 1.202 62.581 61.300 0.131 0.000 1.357 27 I CB -0.453 37.725 38.000 0.297 0.000 1.051 27 I HN 0.237 nan 8.210 nan 0.000 0.409 28 N N 0.718 119.521 118.700 0.173 0.000 2.104 28 N HA -0.248 4.492 4.740 0.000 0.000 0.190 28 N C 1.743 177.287 175.510 0.057 0.000 1.024 28 N CA 1.387 54.521 53.050 0.141 0.000 0.853 28 N CB -0.404 38.175 38.487 0.153 0.000 1.008 28 N HN 0.453 nan 8.380 nan 0.000 0.424 29 E N 0.780 121.002 120.200 0.037 0.000 2.077 29 E HA -0.124 4.226 4.350 0.000 0.000 0.193 29 E C 1.948 178.538 176.600 -0.017 0.000 0.989 29 E CA 0.733 57.136 56.400 0.006 0.000 0.800 29 E CB -0.067 29.634 29.700 0.003 0.000 0.746 29 E HN 0.280 nan 8.360 nan 0.000 0.452 30 L N 0.579 121.791 121.223 -0.017 0.000 2.056 30 L HA -0.171 4.169 4.340 0.000 0.000 0.207 30 L C 2.581 179.378 176.870 -0.121 0.000 1.078 30 L CA 0.834 55.643 54.840 -0.053 0.000 0.749 30 L CB -0.330 41.713 42.059 -0.028 0.000 0.901 30 L HN 0.253 nan 8.230 nan 0.000 0.433 31 I N -0.087 120.420 120.570 -0.106 0.000 2.179 31 I HA -0.328 3.842 4.170 0.000 0.000 0.242 31 I C 2.728 178.761 176.117 -0.141 0.000 1.088 31 I CA 1.400 62.602 61.300 -0.162 0.000 1.357 31 I CB -0.296 37.642 38.000 -0.102 0.000 1.051 31 I HN 0.246 nan 8.210 nan 0.000 0.409 32 K N 0.876 121.228 120.400 -0.079 0.000 2.032 32 K HA -0.289 4.031 4.320 0.000 0.000 0.209 32 K C 1.776 178.321 176.600 -0.092 0.000 1.048 32 K CA 2.342 58.588 56.287 -0.068 0.000 0.927 32 K CB -0.154 32.327 32.500 -0.032 0.000 0.712 32 K HN 0.186 nan 8.250 nan 0.000 0.441 33 D N -0.700 119.644 120.400 -0.092 0.000 2.144 33 D HA -0.105 4.535 4.640 0.000 0.000 0.199 33 D C 1.440 177.650 176.300 -0.149 0.000 0.984 33 D CA 1.460 55.402 54.000 -0.097 0.000 0.834 33 D CB 0.077 40.834 40.800 -0.073 0.000 0.955 33 D HN 0.187 nan 8.370 nan 0.000 0.465 34 T N -0.372 114.054 114.554 -0.213 0.000 2.833 34 T HA -0.096 4.254 4.350 0.000 0.000 0.269 34 T C 1.912 176.439 174.700 -0.287 0.000 1.054 34 T CA 0.805 62.715 62.100 -0.318 0.000 1.135 34 T CB -0.113 68.446 68.868 -0.516 0.000 0.869 34 T HN 0.182 nan 8.240 nan 0.000 0.466 35 R N 0.500 120.868 120.500 -0.219 0.000 2.096 35 R HA 0.015 4.355 4.340 0.000 0.000 0.235 35 R C 2.671 178.875 176.300 -0.161 0.000 1.127 35 R CA 1.152 57.144 56.100 -0.180 0.000 0.968 35 R CB -0.172 30.051 30.300 -0.129 0.000 0.861 35 R HN 0.286 nan 8.270 nan 0.000 0.440 36 R N 0.772 121.188 120.500 -0.140 0.000 2.055 36 R HA -0.064 4.276 4.340 0.000 0.000 0.228 36 R C 0.121 176.341 176.300 -0.134 0.000 1.143 36 R CA 1.758 57.789 56.100 -0.114 0.000 0.945 36 R CB 0.137 30.386 30.300 -0.086 0.000 0.841 36 R HN 0.198 nan 8.270 nan 0.000 0.429 37 T N -1.994 112.466 114.554 -0.157 0.000 3.009 37 T HA 0.361 4.711 4.350 0.000 0.000 0.346 37 T C -2.363 172.171 174.700 -0.276 0.000 1.092 37 T CA -1.988 60.007 62.100 -0.175 0.000 1.080 37 T CB 1.870 70.677 68.868 -0.101 0.000 1.037 37 T HN -0.031 nan 8.240 nan 0.000 0.487 38 P HA -0.069 nan 4.420 nan 0.000 0.216 38 P C 0.494 177.313 177.300 -0.801 0.000 1.157 38 P CA 1.284 63.934 63.100 -0.750 0.000 0.880 38 P CB -0.078 30.925 31.700 -1.162 0.000 0.791 39 F N -1.707 118.021 119.950 -0.371 0.000 2.647 39 F HA 0.321 4.848 4.527 -0.000 0.000 0.300 39 F C 0.784 176.445 175.800 -0.232 0.000 1.106 39 F CA -0.315 57.311 58.000 -0.624 0.000 1.313 39 F CB 0.344 38.830 39.000 -0.857 0.000 1.007 39 F HN -0.144 nan 8.300 nan 0.000 0.536 40 E N -1.054 119.142 120.200 -0.007 0.000 2.430 40 E HA 0.628 4.978 4.350 0.000 0.000 0.279 40 E C 0.045 176.659 176.600 0.022 0.000 1.003 40 E CA -0.364 56.070 56.400 0.056 0.000 0.801 40 E CB 2.404 32.134 29.700 0.051 0.000 1.313 40 E HN 0.102 nan 8.360 nan 0.000 0.459 41 G N 1.195 110.021 108.800 0.043 0.000 2.408 41 G HA2 -0.163 3.797 3.960 0.000 0.000 0.204 41 G HA3 -0.163 3.797 3.960 0.000 0.000 0.204 41 G C -1.091 173.831 174.900 0.036 0.000 1.186 41 G CA -0.707 44.407 45.100 0.022 0.000 1.139 41 G HN 0.392 nan 8.290 nan 0.000 0.563 42 K N 1.130 121.540 120.400 0.018 0.000 2.436 42 K HA 0.397 4.717 4.320 0.000 0.000 0.275 42 K C 1.270 177.899 176.600 0.049 0.000 0.999 42 K CA 1.097 57.398 56.287 0.024 0.000 0.980 42 K CB 0.392 32.894 32.500 0.003 0.000 0.919 42 K HN 2.281 nan 8.250 nan 0.000 0.484 43 G N 2.224 111.056 108.800 0.053 0.000 2.143 43 G HA2 -0.389 3.571 3.960 0.000 0.000 0.248 43 G HA3 -0.389 3.571 3.960 0.000 0.000 0.248 43 G C 0.094 175.054 174.900 0.101 0.000 0.991 43 G CA 0.483 45.627 45.100 0.074 0.000 0.689 43 G HN 0.725 nan 8.290 nan 0.000 0.522 44 K N -0.818 119.640 120.400 0.095 0.000 4.040 44 K HA -0.169 4.151 4.320 0.000 0.000 0.279 44 K C -2.094 174.607 176.600 0.168 0.000 0.890 44 K CA 0.680 57.033 56.287 0.110 0.000 0.782 44 K CB -0.836 31.710 32.500 0.077 0.000 1.613 44 K HN 0.422 nan 8.250 nan 0.000 0.440 45 P HA -0.086 nan 4.420 nan 0.000 0.262 45 P C -0.818 176.751 177.300 0.449 0.000 1.182 45 P CA 0.651 64.001 63.100 0.416 0.000 0.761 45 P CB 0.560 32.529 31.700 0.447 0.000 0.795 46 E N 4.164 124.571 120.200 0.345 0.000 2.331 46 E HA 0.519 4.869 4.350 0.000 0.000 0.275 46 E C -3.018 173.251 176.600 -0.552 0.000 0.895 46 E CA -2.713 53.658 56.400 -0.050 0.000 0.753 46 E CB 2.202 31.865 29.700 -0.061 0.000 1.216 46 E HN 0.148 nan 8.360 nan 0.000 0.434 47 P HA 0.177 nan 4.420 nan 0.000 0.285 47 P C -0.259 176.628 177.300 -0.689 0.000 1.259 47 P CA -0.363 61.826 63.100 -1.518 0.000 0.794 47 P CB 1.169 31.931 31.700 -1.564 0.000 0.940 48 L N 3.009 123.930 121.223 -0.503 0.000 2.479 48 L HA 0.412 4.752 4.340 0.000 0.000 0.249 48 L C 1.143 177.829 176.870 -0.307 0.000 1.178 48 L CA -0.402 54.264 54.840 -0.291 0.000 0.811 48 L CB 0.183 42.148 42.059 -0.157 0.000 1.187 48 L HN 0.373 nan 8.230 nan 0.000 0.480 49 K N -1.439 118.769 120.400 -0.321 0.000 2.409 49 K HA 0.539 4.859 4.320 0.000 0.000 0.252 49 K C -0.649 175.740 176.600 -0.352 0.000 1.036 49 K CA -0.924 55.103 56.287 -0.433 0.000 0.871 49 K CB 1.975 34.037 32.500 -0.729 0.000 1.374 49 K HN 0.674 nan 8.250 nan 0.000 0.459 50 H N 0.126 119.162 119.070 -0.058 0.000 1.452 50 H HA -0.302 4.254 4.556 -0.000 0.000 0.090 50 H C 1.041 176.345 175.328 -0.040 0.000 0.625 50 H CA 1.258 57.279 56.048 -0.045 0.000 1.901 50 H CB -1.089 28.647 29.762 -0.044 0.000 2.257 50 H HN 0.913 nan 8.280 nan 0.000 0.961 51 N N 2.525 121.294 118.700 0.116 0.000 2.520 51 N HA -0.081 4.659 4.740 0.000 0.000 0.185 51 N C 1.009 176.512 175.510 -0.012 0.000 1.068 51 N CA 1.606 54.672 53.050 0.025 0.000 0.911 51 N CB 0.092 38.572 38.487 -0.012 0.000 0.961 51 N HN 0.517 nan 8.380 nan 0.000 0.446 52 L N -0.026 121.173 121.223 -0.039 0.000 2.910 52 L HA 0.220 4.560 4.340 0.000 0.000 0.252 52 L C 0.601 177.530 176.870 0.098 0.000 1.195 52 L CA -0.394 54.431 54.840 -0.025 0.000 1.003 52 L CB 0.305 42.233 42.059 -0.219 0.000 1.328 52 L HN -0.036 nan 8.230 nan 0.000 0.540 53 S N 0.185 115.907 115.700 0.036 0.000 2.549 53 S HA 0.336 4.806 4.470 0.000 0.000 0.286 53 S C 1.257 175.869 174.600 0.021 0.000 1.314 53 S CA 1.096 59.284 58.200 -0.020 0.000 1.062 53 S CB 0.680 63.859 63.200 -0.034 0.000 0.865 53 S HN 0.670 nan 8.310 nan 0.000 0.498 54 G N 3.439 112.201 108.800 -0.062 0.000 2.238 54 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 54 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 54 G C -0.046 174.701 174.900 -0.254 0.000 0.996 54 G CA -0.156 44.854 45.100 -0.151 0.000 0.632 54 G HN 0.607 nan 8.290 nan 0.000 0.503 55 F N -0.495 119.426 119.950 -0.048 0.000 2.483 55 F HA 0.819 5.346 4.527 0.000 0.000 0.329 55 F C 0.240 175.953 175.800 -0.145 0.000 1.064 55 F CA -0.952 57.024 58.000 -0.041 0.000 0.986 55 F CB 1.114 40.071 39.000 -0.071 0.000 1.218 55 F HN 0.052 nan 8.300 nan 0.000 0.484 56 W N 0.267 121.412 121.300 -0.258 0.000 2.799 56 W HA 0.653 5.312 4.660 -0.000 0.000 0.349 56 W C -0.558 175.741 176.519 -0.366 0.000 1.100 56 W CA -0.727 56.378 57.345 -0.400 0.000 1.174 56 W CB 1.923 31.006 29.460 -0.628 0.000 1.427 56 W HN 0.292 nan 8.180 nan 0.000 0.547 57 S N 1.540 117.309 115.700 0.115 0.000 2.547 57 S HA 0.754 5.224 4.470 0.000 0.000 0.281 57 S C -0.963 173.817 174.600 0.299 0.000 1.118 57 S CA -0.748 57.571 58.200 0.198 0.000 0.947 57 S CB 0.762 64.026 63.200 0.107 0.000 1.053 57 S HN 0.497 nan 8.310 nan 0.000 0.482 58 R N 2.027 122.723 120.500 0.328 0.000 2.750 58 R HA 0.485 4.825 4.340 0.000 0.000 0.281 58 R C -0.799 175.598 176.300 0.162 0.000 0.972 58 R CA -0.979 55.273 56.100 0.253 0.000 0.912 58 R CB 1.699 32.157 30.300 0.262 0.000 1.187 58 R HN 0.580 nan 8.270 nan 0.000 0.464 59 R N 1.904 122.470 120.500 0.110 0.000 2.267 59 R HA 0.183 4.523 4.340 0.000 0.000 0.319 59 R C 0.811 177.152 176.300 0.068 0.000 1.067 59 R CA 0.060 56.206 56.100 0.076 0.000 0.936 59 R CB 0.546 30.875 30.300 0.050 0.000 1.006 59 R HN 0.571 nan 8.270 nan 0.000 0.452 60 I N 0.818 121.432 120.570 0.073 0.000 2.556 60 I HA -0.052 4.118 4.170 0.000 0.000 0.251 60 I C 1.046 177.173 176.117 0.017 0.000 1.105 60 I CA 0.882 62.201 61.300 0.032 0.000 1.436 60 I CB 0.240 38.253 38.000 0.021 0.000 1.139 60 I HN 0.709 nan 8.210 nan 0.000 0.438 61 T N -3.715 110.869 114.554 0.050 0.000 2.681 61 T HA 0.236 4.586 4.350 0.000 0.000 0.296 61 T C 0.378 175.103 174.700 0.041 0.000 1.157 61 T CA -0.576 61.545 62.100 0.035 0.000 1.025 61 T CB 2.000 70.891 68.868 0.040 0.000 1.441 61 T HN -0.028 nan 8.240 nan 0.000 0.504 62 E N 0.556 120.773 120.200 0.029 0.000 2.110 62 E HA -0.122 4.228 4.350 0.000 0.000 0.193 62 E C 1.582 178.229 176.600 0.078 0.000 0.988 62 E CA 1.918 58.343 56.400 0.042 0.000 0.804 62 E CB -0.292 29.429 29.700 0.034 0.000 0.745 62 E HN 0.679 nan 8.360 nan 0.000 0.458 63 E N -0.581 119.615 120.200 -0.007 0.000 2.170 63 E HA 0.041 4.391 4.350 0.000 0.000 0.191 63 E C -0.006 176.508 176.600 -0.143 0.000 0.981 63 E CA 0.721 57.052 56.400 -0.115 0.000 0.830 63 E CB 0.049 29.543 29.700 -0.343 0.000 0.775 63 E HN 0.321 nan 8.360 nan 0.000 0.470 64 H N 0.655 119.835 119.070 0.183 0.000 2.466 64 H HA 0.466 5.022 4.556 -0.000 0.000 0.338 64 H C -0.033 175.380 175.328 0.140 0.000 1.091 64 H CA -0.582 55.573 56.048 0.179 0.000 1.207 64 H CB 0.995 30.824 29.762 0.112 0.000 1.466 64 H HN -0.138 nan 8.280 nan 0.000 0.493 65 R N 1.934 122.610 120.500 0.294 0.000 2.740 65 R HA 0.304 4.644 4.340 0.000 0.000 0.282 65 R C -0.582 175.865 176.300 0.246 0.000 0.969 65 R CA -1.361 54.865 56.100 0.211 0.000 0.918 65 R CB 2.196 32.581 30.300 0.141 0.000 1.175 65 R HN 0.392 nan 8.270 nan 0.000 0.464 66 L N 2.302 123.667 121.223 0.237 0.000 2.261 66 L HA 0.318 4.658 4.340 0.000 0.000 0.289 66 L C -0.904 176.181 176.870 0.359 0.000 1.059 66 L CA -0.379 54.622 54.840 0.268 0.000 0.816 66 L CB 1.122 43.307 42.059 0.211 0.000 1.191 66 L HN 0.289 nan 8.230 nan 0.000 0.431 67 V N 7.080 127.186 119.914 0.321 0.000 2.394 67 V HA 0.519 4.639 4.120 0.000 0.000 0.282 67 V C -0.428 175.899 176.094 0.389 0.000 1.031 67 V CA -0.378 62.099 62.300 0.294 0.000 0.881 67 V CB 0.757 32.689 31.823 0.182 0.000 0.982 67 V HN 0.781 nan 8.190 nan 0.000 0.451 68 Y N 2.590 123.086 120.300 0.327 0.000 2.670 68 Y HA 0.935 5.485 4.550 -0.000 0.000 0.334 68 Y C -0.570 175.535 175.900 0.342 0.000 1.185 68 Y CA -1.290 56.984 58.100 0.292 0.000 1.053 68 Y CB 1.607 40.126 38.460 0.100 0.000 1.298 68 Y HN 0.712 nan 8.280 nan 0.000 0.459 69 A N 0.964 123.952 122.820 0.279 0.000 2.475 69 A HA 0.802 5.122 4.320 0.000 0.000 0.301 69 A C -2.004 175.650 177.584 0.116 0.000 1.059 69 A CA -0.872 51.177 52.037 0.020 0.000 0.710 69 A CB 1.728 20.508 19.000 -0.367 0.000 1.288 69 A HN 0.798 nan 8.150 nan 0.000 0.408 70 V N 1.972 121.941 119.914 0.093 0.000 2.448 70 V HA 0.687 4.807 4.120 0.000 0.000 0.295 70 V C 0.545 176.654 176.094 0.024 0.000 1.025 70 V CA 0.091 62.417 62.300 0.042 0.000 0.859 70 V CB 1.546 33.350 31.823 -0.031 0.000 0.988 70 V HN 1.214 nan 8.190 nan 0.000 0.431 71 T N -0.453 114.096 114.554 -0.010 0.000 2.870 71 T HA 0.300 4.650 4.350 0.000 0.000 0.277 71 T C 1.005 175.695 174.700 -0.015 0.000 1.000 71 T CA 0.018 62.113 62.100 -0.009 0.000 0.982 71 T CB 1.307 70.165 68.868 -0.017 0.000 1.249 71 T HN 0.671 nan 8.240 nan 0.000 0.589 72 D N 0.313 120.706 120.400 -0.011 0.000 2.221 72 D HA -0.159 4.481 4.640 0.000 0.000 0.204 72 D C 0.762 177.045 176.300 -0.028 0.000 0.982 72 D CA 1.743 55.734 54.000 -0.015 0.000 0.857 72 D CB -0.219 40.575 40.800 -0.010 0.000 0.934 72 D HN 0.822 nan 8.370 nan 0.000 0.475 73 D N -1.321 119.061 120.400 -0.030 0.000 2.615 73 D HA 0.096 4.736 4.640 0.000 0.000 0.274 73 D C -0.662 175.612 176.300 -0.042 0.000 1.512 73 D CA -0.419 53.559 54.000 -0.037 0.000 0.803 73 D CB 0.073 40.857 40.800 -0.027 0.000 1.182 73 D HN -0.067 nan 8.370 nan 0.000 0.473 74 S N 0.280 115.953 115.700 -0.045 0.000 2.549 74 S HA 0.573 5.043 4.470 0.000 0.000 0.280 74 S C -1.469 173.094 174.600 -0.062 0.000 1.109 74 S CA -0.748 57.422 58.200 -0.050 0.000 0.905 74 S CB 2.305 65.485 63.200 -0.032 0.000 1.081 74 S HN 0.253 nan 8.310 nan 0.000 0.477 75 L N 3.485 124.656 121.223 -0.086 0.000 2.316 75 L HA 0.684 5.024 4.340 0.000 0.000 0.280 75 L C -1.305 175.502 176.870 -0.105 0.000 1.006 75 L CA -0.668 54.110 54.840 -0.103 0.000 0.836 75 L CB 0.899 42.850 42.059 -0.181 0.000 1.221 75 L HN 0.611 nan 8.230 nan 0.000 0.418 76 L N 6.450 127.662 121.223 -0.018 0.000 2.264 76 L HA 0.576 4.916 4.340 0.000 0.000 0.289 76 L C -0.902 175.995 176.870 0.044 0.000 1.044 76 L CA -0.083 54.758 54.840 0.001 0.000 0.807 76 L CB 0.912 43.015 42.059 0.073 0.000 1.192 76 L HN 0.440 nan 8.230 nan 0.000 0.425 77 I N 6.037 126.538 120.570 -0.115 0.000 2.297 77 I HA 0.295 4.465 4.170 0.000 0.000 0.291 77 I C 1.131 177.312 176.117 0.106 0.000 1.033 77 I CA -0.084 61.159 61.300 -0.095 0.000 1.253 77 I CB 0.484 38.136 38.000 -0.579 0.000 1.396 77 I HN 0.852 nan 8.210 nan 0.000 0.476 78 A N 5.404 128.350 122.820 0.210 0.000 1.935 78 A HA 0.603 4.923 4.320 0.000 0.000 0.214 78 A C 0.998 178.684 177.584 0.170 0.000 1.178 78 A CA 0.954 53.097 52.037 0.177 0.000 0.640 78 A CB 0.226 19.251 19.000 0.042 0.000 0.825 78 A HN 0.782 nan 8.150 nan 0.000 0.447 79 A N -2.462 120.482 122.820 0.205 0.000 2.608 79 A HA 0.485 4.805 4.320 0.000 0.000 0.292 79 A C -0.342 177.413 177.584 0.285 0.000 1.066 79 A CA 0.174 52.358 52.037 0.245 0.000 0.676 79 A CB 0.232 19.371 19.000 0.231 0.000 1.277 79 A HN 1.314 nan 8.150 nan 0.000 0.413 80 C N -0.140 119.355 119.300 0.324 0.000 3.463 80 C HA 0.814 5.274 4.460 0.000 0.000 0.283 80 C C -0.204 175.038 174.990 0.421 0.000 2.452 80 C CA -0.350 58.889 59.018 0.369 0.000 1.624 80 C CB -1.352 26.665 27.740 0.461 0.000 3.368 80 C HN 0.930 nan 8.230 nan 0.000 0.407 81 R N 0.392 121.072 120.500 0.299 0.000 2.566 81 R HA 0.571 4.911 4.340 0.000 0.000 0.271 81 R C -1.074 175.334 176.300 0.180 0.000 1.071 81 R CA -0.130 56.054 56.100 0.140 0.000 0.915 81 R CB 1.277 31.415 30.300 -0.269 0.000 1.228 81 R HN 0.550 nan 8.270 nan 0.000 0.449 82 Y N 0.280 121.002 120.300 0.703 0.000 2.659 82 Y HA -0.407 4.142 4.550 -0.000 0.000 0.461 82 Y C 1.148 177.200 175.900 0.255 0.000 1.541 82 Y CA 0.794 59.067 58.100 0.288 0.000 1.827 82 Y CB -0.662 37.852 38.460 0.091 0.000 1.831 82 Y HN 0.783 nan 8.280 nan 0.000 0.429 83 H N 0.111 119.217 119.070 0.061 0.000 2.529 83 H HA 0.040 4.596 4.556 0.000 0.000 0.277 83 H C -0.554 174.749 175.328 -0.042 0.000 0.999 83 H CA 1.072 57.057 56.048 -0.105 0.000 1.256 83 H CB 0.146 29.699 29.762 -0.349 0.000 1.402 83 H HN 0.376 nan 8.280 nan 0.000 0.566 84 Y N 0.000 120.476 120.300 0.294 0.000 2.660 84 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 84 Y CA 0.000 58.204 58.100 0.173 0.000 1.940 84 Y CB 0.000 38.503 38.460 0.072 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758