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_F 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 0.000 176.264 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.547 32.600 -0.089 0.000 1.302 2 K N 2.657 123.026 120.400 -0.052 0.000 2.295 2 K HA 0.484 4.804 4.320 -0.000 0.000 0.270 2 K C -0.987 175.571 176.600 -0.069 0.000 1.011 2 K CA -0.601 55.659 56.287 -0.046 0.000 0.953 2 K CB 0.974 33.454 32.500 -0.034 0.000 0.956 2 K HN 0.523 nan 8.250 nan 0.000 0.477 3 L N 4.395 125.580 121.223 -0.065 0.000 2.280 3 L HA 0.406 4.746 4.340 -0.000 0.000 0.287 3 L C -1.104 175.698 176.870 -0.113 0.000 1.023 3 L CA -0.155 54.608 54.840 -0.127 0.000 0.819 3 L CB 0.689 42.693 42.059 -0.091 0.000 1.212 3 L HN 0.499 nan 8.230 nan 0.000 0.420 4 I N 4.703 125.163 120.570 -0.182 0.000 2.378 4 I HA 0.309 4.479 4.170 -0.000 0.000 0.291 4 I C -1.213 174.821 176.117 -0.138 0.000 0.992 4 I CA -0.422 60.827 61.300 -0.084 0.000 1.154 4 I CB 1.205 39.189 38.000 -0.026 0.000 1.315 4 I HN 0.586 nan 8.210 nan 0.000 0.448 5 W N 4.716 126.024 121.300 0.014 0.000 2.529 5 W HA 0.468 5.128 4.660 0.000 0.000 0.321 5 W C 0.507 177.085 176.519 0.097 0.000 1.047 5 W CA -0.565 56.835 57.345 0.092 0.000 1.216 5 W CB 1.809 31.362 29.460 0.156 0.000 1.357 5 W HN 0.449 nan 8.180 nan 0.000 0.489 6 S N 0.332 116.251 115.700 0.365 0.000 2.603 6 S HA 0.079 4.549 4.470 -0.000 0.000 0.268 6 S C 1.077 175.855 174.600 0.298 0.000 1.317 6 S CA -0.281 58.076 58.200 0.262 0.000 1.012 6 S CB 1.512 64.843 63.200 0.219 0.000 0.926 6 S HN 0.684 nan 8.310 nan 0.000 0.539 7 E N 0.692 121.020 120.200 0.213 0.000 2.160 7 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 7 E C 1.414 178.153 176.600 0.232 0.000 0.991 7 E CA 1.686 58.213 56.400 0.211 0.000 0.810 7 E CB -0.148 29.637 29.700 0.141 0.000 0.742 7 E HN 0.780 nan 8.360 nan 0.000 0.466 8 E N -0.209 120.114 120.200 0.205 0.000 2.046 8 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 8 E C 2.182 178.920 176.600 0.229 0.000 0.982 8 E CA 1.451 57.958 56.400 0.179 0.000 0.800 8 E CB -0.221 29.567 29.700 0.147 0.000 0.756 8 E HN 0.368 nan 8.360 nan 0.000 0.449 9 S N 0.088 115.986 115.700 0.330 0.000 2.383 9 S HA -0.164 4.306 4.470 -0.000 0.000 0.227 9 S C 1.912 176.832 174.600 0.534 0.000 1.026 9 S CA 0.605 59.081 58.200 0.459 0.000 0.981 9 S CB -0.800 62.737 63.200 0.563 0.000 0.818 9 S HN 0.545 nan 8.310 nan 0.000 0.472 10 W N 2.496 123.950 121.300 0.257 0.000 2.358 10 W HA -0.160 4.500 4.660 0.000 0.000 0.303 10 W C 1.069 177.593 176.519 0.008 0.000 1.208 10 W CA 1.539 58.866 57.345 -0.029 0.000 1.274 10 W CB -0.260 29.165 29.460 -0.058 0.000 1.138 10 W HN 0.310 nan 8.180 nan 0.000 0.515 11 D N 0.600 121.047 120.400 0.079 0.000 2.144 11 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 11 D C 1.579 177.818 176.300 -0.101 0.000 0.984 11 D CA 1.647 55.613 54.000 -0.056 0.000 0.834 11 D CB -0.666 40.146 40.800 0.019 0.000 0.955 11 D HN 0.148 nan 8.370 nan 0.000 0.465 12 D N -0.539 119.854 120.400 -0.012 0.000 2.117 12 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 12 D C 1.939 178.250 176.300 0.019 0.000 0.987 12 D CA 0.692 54.669 54.000 -0.037 0.000 0.829 12 D CB -0.442 40.425 40.800 0.110 0.000 0.961 12 D HN 0.273 nan 8.370 nan 0.000 0.460 13 Y N 1.497 121.720 120.300 -0.127 0.000 2.145 13 Y HA -0.119 4.431 4.550 0.000 0.000 0.286 13 Y C 2.308 177.966 175.900 -0.403 0.000 1.145 13 Y CA 1.118 59.076 58.100 -0.237 0.000 1.148 13 Y CB -0.475 37.557 38.460 -0.713 0.000 0.981 13 Y HN -0.103 nan 8.280 nan 0.000 0.507 14 L N -1.146 119.727 121.223 -0.582 0.000 2.079 14 L HA -0.282 4.058 4.340 -0.000 0.000 0.210 14 L C 2.366 179.020 176.870 -0.360 0.000 1.081 14 L CA 1.885 56.387 54.840 -0.564 0.000 0.752 14 L CB -0.985 40.764 42.059 -0.516 0.000 0.896 14 L HN 0.343 nan 8.230 nan 0.000 0.433 15 Y N -0.375 119.677 120.300 -0.414 0.000 2.128 15 Y HA -0.280 4.270 4.550 -0.000 0.000 0.284 15 Y C 2.172 177.817 175.900 -0.425 0.000 1.154 15 Y CA 1.366 59.200 58.100 -0.443 0.000 1.149 15 Y CB -0.631 37.478 38.460 -0.585 0.000 0.976 15 Y HN 0.062 nan 8.280 nan 0.000 0.505 16 W N 0.808 121.831 121.300 -0.461 0.000 2.402 16 W HA -0.165 4.495 4.660 -0.000 0.000 0.286 16 W C 2.533 178.747 176.519 -0.509 0.000 1.221 16 W CA 1.078 58.101 57.345 -0.536 0.000 1.257 16 W CB -0.263 28.990 29.460 -0.345 0.000 1.120 16 W HN 0.123 nan 8.180 nan 0.000 0.551 17 Q N 0.333 119.941 119.800 -0.318 0.000 2.124 17 Q HA -0.229 4.111 4.340 -0.000 0.000 0.202 17 Q C 1.802 177.653 176.000 -0.248 0.000 0.977 17 Q CA 1.890 57.498 55.803 -0.325 0.000 0.850 17 Q CB -0.261 28.235 28.738 -0.403 0.000 0.901 17 Q HN 0.523 nan 8.270 nan 0.000 0.429 18 E N -1.319 118.711 120.200 -0.283 0.000 2.474 18 E HA 0.054 4.404 4.350 -0.000 0.000 0.195 18 E C 0.874 177.315 176.600 -0.264 0.000 1.039 18 E CA 0.583 56.842 56.400 -0.235 0.000 0.881 18 E CB 0.543 30.120 29.700 -0.205 0.000 0.970 18 E HN 0.063 nan 8.360 nan 0.000 0.486 19 T N -0.066 114.277 114.554 -0.351 0.000 3.098 19 T HA 0.028 4.378 4.350 -0.000 0.000 0.246 19 T C -0.219 174.412 174.700 -0.116 0.000 0.983 19 T CA 0.287 62.188 62.100 -0.332 0.000 1.094 19 T CB 0.418 68.816 68.868 -0.783 0.000 1.035 19 T HN 0.013 nan 8.240 nan 0.000 0.456 20 D N 1.051 121.439 120.400 -0.019 0.000 2.365 20 D HA 0.182 4.822 4.640 -0.000 0.000 0.235 20 D C 0.609 176.869 176.300 -0.067 0.000 1.368 20 D CA -0.295 53.705 54.000 -0.000 0.000 1.001 20 D CB 1.215 42.053 40.800 0.065 0.000 1.364 20 D HN 0.229 nan 8.370 nan 0.000 0.577 21 K N 2.152 122.498 120.400 -0.089 0.000 2.280 21 K HA -0.058 4.262 4.320 -0.000 0.000 0.202 21 K C 1.271 177.801 176.600 -0.115 0.000 1.047 21 K CA 0.598 56.821 56.287 -0.107 0.000 0.942 21 K CB 0.344 32.793 32.500 -0.086 0.000 0.739 21 K HN 0.172 nan 8.250 nan 0.000 0.457 22 R N 0.460 120.890 120.500 -0.118 0.000 2.115 22 R HA 0.044 4.384 4.340 -0.000 0.000 0.226 22 R C 2.168 178.352 176.300 -0.193 0.000 1.100 22 R CA 0.907 56.932 56.100 -0.125 0.000 0.980 22 R CB -0.190 30.048 30.300 -0.103 0.000 0.875 22 R HN 0.192 nan 8.270 nan 0.000 0.445 23 I N 0.367 120.750 120.570 -0.312 0.000 2.353 23 I HA -0.157 4.013 4.170 -0.000 0.000 0.248 23 I C 2.298 178.179 176.117 -0.392 0.000 1.119 23 I CA 1.097 62.071 61.300 -0.543 0.000 1.417 23 I CB -0.765 36.489 38.000 -1.244 0.000 1.078 23 I HN -0.053 nan 8.210 nan 0.000 0.421 24 V N 1.321 121.077 119.914 -0.263 0.000 2.343 24 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 24 V C 2.638 178.715 176.094 -0.028 0.000 1.051 24 V CA 1.946 64.160 62.300 -0.144 0.000 1.036 24 V CB -0.738 30.955 31.823 -0.216 0.000 0.654 24 V HN 0.411 nan 8.190 nan 0.000 0.451 25 K N 0.370 120.732 120.400 -0.064 0.000 2.057 25 K HA -0.270 4.050 4.320 -0.000 0.000 0.207 25 K C 2.223 178.809 176.600 -0.024 0.000 1.049 25 K CA 1.826 58.097 56.287 -0.026 0.000 0.931 25 K CB -0.122 32.352 32.500 -0.044 0.000 0.714 25 K HN 0.270 nan 8.250 nan 0.000 0.440 26 K N 1.304 121.663 120.400 -0.069 0.000 2.026 26 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 26 K C 1.804 178.387 176.600 -0.029 0.000 1.048 26 K CA 1.573 57.819 56.287 -0.067 0.000 0.929 26 K CB -0.296 32.131 32.500 -0.122 0.000 0.713 26 K HN 0.239 nan 8.250 nan 0.000 0.439 27 I N 0.960 121.528 120.570 -0.003 0.000 2.179 27 I HA -0.325 3.845 4.170 -0.000 0.000 0.242 27 I C 1.700 177.877 176.117 0.100 0.000 1.088 27 I CA 1.254 62.605 61.300 0.085 0.000 1.357 27 I CB -0.473 37.674 38.000 0.245 0.000 1.051 27 I HN 0.251 nan 8.210 nan 0.000 0.409 28 N N 0.747 119.528 118.700 0.136 0.000 2.069 28 N HA -0.255 4.485 4.740 -0.000 0.000 0.191 28 N C 1.743 177.271 175.510 0.030 0.000 1.031 28 N CA 1.472 54.589 53.050 0.111 0.000 0.852 28 N CB -0.450 38.113 38.487 0.126 0.000 1.018 28 N HN 0.473 nan 8.380 nan 0.000 0.423 29 E N 0.830 121.037 120.200 0.011 0.000 2.110 29 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 29 E C 1.934 178.509 176.600 -0.042 0.000 0.988 29 E CA 0.685 57.075 56.400 -0.017 0.000 0.804 29 E CB -0.059 29.629 29.700 -0.019 0.000 0.745 29 E HN 0.286 nan 8.360 nan 0.000 0.458 30 L N 0.527 121.723 121.223 -0.045 0.000 2.056 30 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 30 L C 2.582 179.361 176.870 -0.151 0.000 1.078 30 L CA 0.833 55.625 54.840 -0.081 0.000 0.749 30 L CB -0.333 41.692 42.059 -0.057 0.000 0.901 30 L HN 0.254 nan 8.230 nan 0.000 0.433 31 I N -0.025 120.463 120.570 -0.135 0.000 2.226 31 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 31 I C 2.695 178.712 176.117 -0.167 0.000 1.100 31 I CA 1.387 62.572 61.300 -0.191 0.000 1.374 31 I CB -0.257 37.666 38.000 -0.129 0.000 1.057 31 I HN 0.236 nan 8.210 nan 0.000 0.413 32 K N 0.784 121.122 120.400 -0.103 0.000 2.057 32 K HA -0.260 4.060 4.320 -0.000 0.000 0.207 32 K C 1.742 178.276 176.600 -0.109 0.000 1.049 32 K CA 2.043 58.278 56.287 -0.088 0.000 0.931 32 K CB -0.068 32.402 32.500 -0.050 0.000 0.714 32 K HN 0.172 nan 8.250 nan 0.000 0.440 33 D N -0.757 119.575 120.400 -0.114 0.000 2.144 33 D HA -0.093 4.547 4.640 -0.000 0.000 0.200 33 D C 1.416 177.613 176.300 -0.172 0.000 0.978 33 D CA 1.310 55.240 54.000 -0.116 0.000 0.833 33 D CB 0.104 40.848 40.800 -0.092 0.000 0.961 33 D HN 0.129 nan 8.370 nan 0.000 0.470 34 T N -0.369 114.039 114.554 -0.242 0.000 2.881 34 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 34 T C 1.899 176.409 174.700 -0.317 0.000 1.068 34 T CA 0.724 62.611 62.100 -0.355 0.000 1.131 34 T CB -0.082 68.442 68.868 -0.574 0.000 0.871 34 T HN 0.167 nan 8.240 nan 0.000 0.479 35 R N 0.558 120.914 120.500 -0.239 0.000 2.092 35 R HA 0.062 4.402 4.340 -0.000 0.000 0.231 35 R C 2.711 178.909 176.300 -0.170 0.000 1.119 35 R CA 1.045 57.029 56.100 -0.194 0.000 0.970 35 R CB -0.085 30.131 30.300 -0.141 0.000 0.864 35 R HN 0.343 nan 8.270 nan 0.000 0.440 36 R N -0.153 120.257 120.500 -0.150 0.000 2.055 36 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 36 R C 0.656 176.871 176.300 -0.143 0.000 1.135 36 R CA 1.527 57.554 56.100 -0.121 0.000 0.959 36 R CB 0.094 30.339 30.300 -0.092 0.000 0.854 36 R HN 0.178 nan 8.270 nan 0.000 0.431 37 T N -1.866 112.584 114.554 -0.174 0.000 3.068 37 T HA 0.301 4.651 4.350 -0.000 0.000 0.364 37 T C -2.494 172.014 174.700 -0.320 0.000 1.161 37 T CA -1.996 59.987 62.100 -0.195 0.000 1.155 37 T CB 1.881 70.681 68.868 -0.113 0.000 1.060 37 T HN -0.190 nan 8.240 nan 0.000 0.513 38 P HA -0.087 nan 4.420 nan 0.000 0.216 38 P C 0.357 177.057 177.300 -1.000 0.000 1.154 38 P CA 1.315 63.870 63.100 -0.909 0.000 0.865 38 P CB -0.113 30.735 31.700 -1.420 0.000 0.789 39 F N -1.774 117.958 119.950 -0.364 0.000 2.735 39 F HA 0.345 4.872 4.527 -0.000 0.000 0.304 39 F C 0.668 176.355 175.800 -0.188 0.000 1.119 39 F CA -0.377 57.292 58.000 -0.551 0.000 1.280 39 F CB 0.360 38.862 39.000 -0.830 0.000 0.994 39 F HN -0.184 nan 8.300 nan 0.000 0.520 40 E N -0.519 119.678 120.200 -0.004 0.000 2.433 40 E HA 0.678 5.028 4.350 -0.000 0.000 0.278 40 E C 0.029 176.638 176.600 0.014 0.000 0.976 40 E CA -0.747 55.683 56.400 0.049 0.000 0.793 40 E CB 2.519 32.246 29.700 0.044 0.000 1.311 40 E HN 0.122 nan 8.360 nan 0.000 0.460 41 G N 1.075 109.895 108.800 0.034 0.000 2.416 41 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.203 41 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.203 41 G C -1.085 173.831 174.900 0.027 0.000 1.227 41 G CA -0.836 44.273 45.100 0.014 0.000 1.041 41 G HN 0.382 nan 8.290 nan 0.000 0.546 42 K N 0.910 121.315 120.400 0.007 0.000 2.527 42 K HA 0.371 4.691 4.320 -0.000 0.000 0.278 42 K C 1.390 178.011 176.600 0.035 0.000 0.981 42 K CA 1.369 57.663 56.287 0.012 0.000 1.009 42 K CB 0.261 32.756 32.500 -0.009 0.000 0.895 42 K HN 2.320 nan 8.250 nan 0.000 0.493 43 G N 2.171 110.997 108.800 0.043 0.000 2.179 43 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.260 43 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.260 43 G C -0.340 174.619 174.900 0.098 0.000 0.977 43 G CA 0.227 45.366 45.100 0.065 0.000 0.641 43 G HN 0.658 nan 8.290 nan 0.000 0.533 44 K N -0.549 119.909 120.400 0.097 0.000 4.007 44 K HA -0.160 4.160 4.320 -0.000 0.000 0.279 44 K C -2.008 174.701 176.600 0.182 0.000 0.919 44 K CA 0.732 57.091 56.287 0.120 0.000 0.800 44 K CB -1.148 31.408 32.500 0.093 0.000 1.572 44 K HN 0.585 nan 8.250 nan 0.000 0.443 45 P HA -0.086 nan 4.420 nan 0.000 0.266 45 P C -0.513 177.069 177.300 0.471 0.000 1.195 45 P CA 0.616 63.961 63.100 0.409 0.000 0.768 45 P CB 0.662 32.629 31.700 0.444 0.000 0.838 46 E N 2.372 122.839 120.200 0.444 0.000 2.366 46 E HA 0.556 4.906 4.350 -0.000 0.000 0.278 46 E C -3.175 173.256 176.600 -0.281 0.000 0.923 46 E CA -2.826 53.658 56.400 0.140 0.000 0.761 46 E CB 1.382 31.116 29.700 0.057 0.000 1.231 46 E HN 0.110 nan 8.360 nan 0.000 0.443 47 P HA 0.125 nan 4.420 nan 0.000 0.271 47 P C -0.710 176.283 177.300 -0.511 0.000 1.216 47 P CA -0.123 62.251 63.100 -1.211 0.000 0.776 47 P CB 0.535 31.565 31.700 -1.116 0.000 0.881 48 L N 2.773 123.769 121.223 -0.377 0.000 2.344 48 L HA 0.476 4.815 4.340 -0.000 0.000 0.272 48 L C 0.893 177.707 176.870 -0.094 0.000 1.035 48 L CA -0.610 54.147 54.840 -0.138 0.000 0.807 48 L CB 1.177 43.224 42.059 -0.020 0.000 1.237 48 L HN 0.343 nan 8.230 nan 0.000 0.442 49 K N -0.401 119.984 120.400 -0.025 0.000 2.270 49 K HA 0.539 4.859 4.320 -0.000 0.000 0.248 49 K C -0.573 176.108 176.600 0.134 0.000 1.076 49 K CA -0.981 55.321 56.287 0.025 0.000 0.957 49 K CB 0.866 33.378 32.500 0.019 0.000 1.400 49 K HN 0.470 nan 8.250 nan 0.000 0.573 50 H N 0.212 119.272 119.070 -0.018 0.000 1.452 50 H HA -0.251 4.305 4.556 -0.000 0.000 0.090 50 H C 0.707 176.035 175.328 0.001 0.000 0.731 50 H CA 1.459 57.500 56.048 -0.011 0.000 1.901 50 H CB -0.906 28.848 29.762 -0.014 0.000 2.257 50 H HN 0.766 nan 8.280 nan 0.000 0.961 51 N N 0.916 119.674 118.700 0.096 0.000 2.520 51 N HA -0.053 4.687 4.740 -0.000 0.000 0.185 51 N C 1.140 176.689 175.510 0.065 0.000 1.068 51 N CA 1.106 54.174 53.050 0.031 0.000 0.911 51 N CB -0.089 38.405 38.487 0.011 0.000 0.961 51 N HN 0.405 nan 8.380 nan 0.000 0.446 52 L N 0.438 121.717 121.223 0.093 0.000 2.741 52 L HA 0.208 4.548 4.340 -0.000 0.000 0.237 52 L C 0.203 177.225 176.870 0.255 0.000 1.178 52 L CA -0.242 54.666 54.840 0.112 0.000 0.973 52 L CB 0.175 42.248 42.059 0.024 0.000 1.255 52 L HN -0.137 nan 8.230 nan 0.000 0.498 53 S N 0.673 116.471 115.700 0.163 0.000 2.544 53 S HA 0.274 4.744 4.470 -0.000 0.000 0.290 53 S C 1.232 175.907 174.600 0.126 0.000 1.276 53 S CA 0.850 59.105 58.200 0.093 0.000 1.075 53 S CB 0.798 64.023 63.200 0.041 0.000 0.849 53 S HN 0.679 nan 8.310 nan 0.000 0.494 54 G N 2.079 110.888 108.800 0.015 0.000 2.218 54 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 54 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 54 G C -0.130 174.665 174.900 -0.175 0.000 0.994 54 G CA -0.528 44.524 45.100 -0.081 0.000 0.637 54 G HN 0.541 nan 8.290 nan 0.000 0.505 55 F N -0.661 119.273 119.950 -0.025 0.000 2.497 55 F HA 0.846 5.373 4.527 -0.000 0.000 0.331 55 F C 0.295 175.996 175.800 -0.166 0.000 1.060 55 F CA -1.002 56.998 58.000 -0.000 0.000 0.989 55 F CB 1.005 40.008 39.000 0.005 0.000 1.245 55 F HN 0.047 nan 8.300 nan 0.000 0.486 56 W N -0.097 121.079 121.300 -0.207 0.000 2.820 56 W HA 0.641 5.301 4.660 -0.000 0.000 0.350 56 W C -0.637 175.719 176.519 -0.272 0.000 1.116 56 W CA -0.833 56.302 57.345 -0.350 0.000 1.146 56 W CB 1.761 30.813 29.460 -0.681 0.000 1.433 56 W HN 0.288 nan 8.180 nan 0.000 0.561 57 S N 1.693 117.503 115.700 0.182 0.000 2.614 57 S HA 0.694 5.164 4.470 -0.000 0.000 0.288 57 S C -0.979 173.799 174.600 0.297 0.000 1.137 57 S CA -0.780 57.554 58.200 0.222 0.000 0.992 57 S CB 0.616 63.899 63.200 0.137 0.000 1.026 57 S HN 0.500 nan 8.310 nan 0.000 0.486 58 R N 2.209 122.904 120.500 0.324 0.000 2.711 58 R HA 0.450 4.790 4.340 -0.000 0.000 0.284 58 R C -0.413 175.970 176.300 0.139 0.000 0.968 58 R CA -0.947 55.299 56.100 0.244 0.000 0.924 58 R CB 1.693 32.142 30.300 0.249 0.000 1.162 58 R HN 0.628 nan 8.270 nan 0.000 0.465 59 R N 2.820 123.375 120.500 0.091 0.000 2.267 59 R HA 0.146 4.486 4.340 -0.000 0.000 0.319 59 R C 0.592 176.907 176.300 0.026 0.000 1.067 59 R CA 0.106 56.231 56.100 0.042 0.000 0.936 59 R CB 0.460 30.780 30.300 0.033 0.000 1.006 59 R HN 0.647 nan 8.270 nan 0.000 0.452 60 I N 1.954 122.533 120.570 0.015 0.000 2.499 60 I HA -0.009 4.161 4.170 -0.000 0.000 0.243 60 I C 0.948 177.050 176.117 -0.025 0.000 1.085 60 I CA 0.715 62.004 61.300 -0.018 0.000 1.422 60 I CB 0.151 38.130 38.000 -0.035 0.000 1.165 60 I HN 0.692 nan 8.210 nan 0.000 0.440 61 T N -3.239 111.320 114.554 0.009 0.000 2.716 61 T HA 0.322 4.672 4.350 -0.000 0.000 0.286 61 T C 0.364 175.065 174.700 0.002 0.000 1.052 61 T CA -0.595 61.515 62.100 0.016 0.000 1.024 61 T CB 1.696 70.603 68.868 0.066 0.000 1.349 61 T HN -0.122 nan 8.240 nan 0.000 0.525 62 E N 0.696 120.900 120.200 0.007 0.000 2.110 62 E HA -0.033 4.317 4.350 -0.000 0.000 0.193 62 E C 1.303 177.887 176.600 -0.027 0.000 0.988 62 E CA 1.560 57.962 56.400 0.004 0.000 0.804 62 E CB -0.234 29.480 29.700 0.024 0.000 0.745 62 E HN 0.806 nan 8.360 nan 0.000 0.458 63 E N -0.609 119.541 120.200 -0.083 0.000 2.501 63 E HA 0.143 4.493 4.350 -0.000 0.000 0.201 63 E C -0.341 175.980 176.600 -0.464 0.000 1.016 63 E CA 0.029 56.326 56.400 -0.172 0.000 0.920 63 E CB 0.359 29.958 29.700 -0.169 0.000 1.023 63 E HN 0.168 nan 8.360 nan 0.000 0.474 64 H N 0.786 119.832 119.070 -0.039 0.000 2.667 64 H HA 0.509 5.065 4.556 -0.000 0.000 0.353 64 H C -0.254 175.019 175.328 -0.090 0.000 1.072 64 H CA -0.751 55.289 56.048 -0.013 0.000 1.214 64 H CB 1.186 30.998 29.762 0.085 0.000 1.600 64 H HN -0.117 nan 8.280 nan 0.000 0.527 65 R N 1.799 122.329 120.500 0.049 0.000 2.807 65 R HA 0.327 4.667 4.340 -0.000 0.000 0.276 65 R C -0.742 175.641 176.300 0.139 0.000 0.979 65 R CA -1.322 54.804 56.100 0.043 0.000 0.928 65 R CB 2.266 32.543 30.300 -0.037 0.000 1.191 65 R HN 0.393 nan 8.270 nan 0.000 0.471 66 L N 1.962 123.285 121.223 0.167 0.000 2.255 66 L HA 0.357 4.697 4.340 -0.000 0.000 0.289 66 L C -0.954 176.108 176.870 0.320 0.000 1.046 66 L CA -0.437 54.536 54.840 0.222 0.000 0.816 66 L CB 1.246 43.412 42.059 0.178 0.000 1.197 66 L HN 0.307 nan 8.230 nan 0.000 0.427 67 V N 7.249 127.335 119.914 0.287 0.000 2.370 67 V HA 0.487 4.607 4.120 -0.000 0.000 0.279 67 V C -0.424 175.916 176.094 0.409 0.000 1.029 67 V CA -0.379 62.093 62.300 0.287 0.000 0.870 67 V CB 0.556 32.472 31.823 0.155 0.000 0.984 67 V HN 0.778 nan 8.190 nan 0.000 0.451 68 Y N 2.813 123.323 120.300 0.351 0.000 2.655 68 Y HA 0.949 5.499 4.550 -0.000 0.000 0.336 68 Y C -0.497 175.626 175.900 0.373 0.000 1.154 68 Y CA -1.330 56.962 58.100 0.319 0.000 1.055 68 Y CB 1.746 40.267 38.460 0.102 0.000 1.295 68 Y HN 0.676 nan 8.280 nan 0.000 0.465 69 A N 1.033 124.011 122.820 0.263 0.000 2.475 69 A HA 0.793 5.113 4.320 -0.000 0.000 0.301 69 A C -1.994 175.652 177.584 0.103 0.000 1.059 69 A CA -0.871 51.155 52.037 -0.019 0.000 0.710 69 A CB 1.714 20.408 19.000 -0.509 0.000 1.288 69 A HN 0.781 nan 8.150 nan 0.000 0.408 70 V N 2.143 122.116 119.914 0.099 0.000 2.409 70 V HA 0.671 4.791 4.120 -0.000 0.000 0.291 70 V C 0.568 176.687 176.094 0.041 0.000 1.020 70 V CA 0.156 62.484 62.300 0.046 0.000 0.848 70 V CB 1.343 33.140 31.823 -0.043 0.000 0.990 70 V HN 1.229 nan 8.190 nan 0.000 0.430 71 T N 0.068 114.623 114.554 0.001 0.000 2.804 71 T HA 0.465 4.815 4.350 -0.000 0.000 0.272 71 T C -0.398 174.300 174.700 -0.004 0.000 0.986 71 T CA -0.688 61.413 62.100 0.003 0.000 0.999 71 T CB 1.670 70.532 68.868 -0.011 0.000 1.307 71 T HN 0.475 nan 8.240 nan 0.000 0.586 72 D N 0.848 121.247 120.400 -0.002 0.000 2.383 72 D HA 0.133 4.773 4.640 -0.000 0.000 0.252 72 D C 0.139 176.428 176.300 -0.019 0.000 1.166 72 D CA 0.506 54.502 54.000 -0.007 0.000 0.879 72 D CB -0.270 40.529 40.800 -0.002 0.000 1.164 72 D HN 0.594 nan 8.370 nan 0.000 0.462 73 D N 1.418 121.801 120.400 -0.029 0.000 2.882 73 D HA -0.219 4.421 4.640 -0.000 0.000 0.229 73 D C -0.803 175.473 176.300 -0.040 0.000 1.167 73 D CA 0.915 54.894 54.000 -0.035 0.000 0.759 73 D CB -1.097 39.688 40.800 -0.026 0.000 1.088 73 D HN 0.239 nan 8.370 nan 0.000 0.425 74 S N -0.209 115.464 115.700 -0.046 0.000 2.592 74 S HA 0.483 4.953 4.470 -0.000 0.000 0.275 74 S C -1.622 172.942 174.600 -0.061 0.000 1.169 74 S CA -0.925 57.245 58.200 -0.050 0.000 0.958 74 S CB 1.457 64.638 63.200 -0.032 0.000 1.095 74 S HN 0.181 nan 8.310 nan 0.000 0.471 75 L N 5.666 126.837 121.223 -0.087 0.000 2.294 75 L HA 0.742 5.082 4.340 -0.000 0.000 0.283 75 L C -1.271 175.536 176.870 -0.106 0.000 1.015 75 L CA -0.599 54.181 54.840 -0.101 0.000 0.831 75 L CB 1.133 43.086 42.059 -0.177 0.000 1.217 75 L HN 0.678 nan 8.230 nan 0.000 0.420 76 L N 6.726 127.936 121.223 -0.022 0.000 2.265 76 L HA 0.539 4.879 4.340 -0.000 0.000 0.289 76 L C -0.805 176.107 176.870 0.070 0.000 1.033 76 L CA -0.140 54.705 54.840 0.008 0.000 0.814 76 L CB 0.785 42.886 42.059 0.071 0.000 1.203 76 L HN 0.419 nan 8.230 nan 0.000 0.423 77 I N 5.786 126.301 120.570 -0.092 0.000 2.312 77 I HA 0.276 4.446 4.170 -0.000 0.000 0.291 77 I C 1.150 177.349 176.117 0.136 0.000 1.031 77 I CA -0.008 61.250 61.300 -0.071 0.000 1.293 77 I CB 0.579 38.240 38.000 -0.564 0.000 1.403 77 I HN 0.818 nan 8.210 nan 0.000 0.484 78 A N 5.317 128.271 122.820 0.224 0.000 2.044 78 A HA 0.674 4.994 4.320 -0.000 0.000 0.213 78 A C 0.910 178.597 177.584 0.173 0.000 1.169 78 A CA 0.761 52.901 52.037 0.172 0.000 0.724 78 A CB 0.269 19.258 19.000 -0.017 0.000 0.840 78 A HN 0.824 nan 8.150 nan 0.000 0.463 79 A N -2.273 120.671 122.820 0.207 0.000 2.590 79 A HA 0.464 4.784 4.320 -0.000 0.000 0.294 79 A C -0.361 177.382 177.584 0.266 0.000 1.046 79 A CA 0.171 52.349 52.037 0.235 0.000 0.684 79 A CB -0.060 19.057 19.000 0.196 0.000 1.279 79 A HN 1.242 nan 8.150 nan 0.000 0.415 80 C N -0.117 119.369 119.300 0.311 0.000 3.304 80 C HA 0.820 5.280 4.460 -0.000 0.000 0.264 80 C C -0.085 175.150 174.990 0.409 0.000 2.233 80 C CA -0.365 58.864 59.018 0.352 0.000 1.661 80 C CB -1.325 26.698 27.740 0.473 0.000 3.383 80 C HN 0.891 nan 8.230 nan 0.000 0.427 81 R N 0.398 121.059 120.500 0.267 0.000 2.535 81 R HA 0.567 4.907 4.340 -0.000 0.000 0.274 81 R C -0.896 175.482 176.300 0.129 0.000 1.090 81 R CA -0.153 56.039 56.100 0.153 0.000 0.930 81 R CB 1.246 31.378 30.300 -0.279 0.000 1.223 81 R HN 0.559 nan 8.270 nan 0.000 0.441 82 Y N 0.146 120.796 120.300 0.583 0.000 2.928 82 Y HA -0.436 4.114 4.550 -0.000 0.000 0.464 82 Y C 0.690 176.540 175.900 -0.083 0.000 1.218 82 Y CA 0.674 58.832 58.100 0.096 0.000 2.424 82 Y CB -0.978 37.431 38.460 -0.086 0.000 1.255 82 Y HN 0.774 nan 8.280 nan 0.000 0.636 83 H N -0.705 118.262 119.070 -0.172 0.000 2.582 83 H HA 0.192 4.748 4.556 -0.000 0.000 0.269 83 H C -0.473 174.805 175.328 -0.084 0.000 0.962 83 H CA 1.265 57.216 56.048 -0.162 0.000 1.230 83 H CB 0.249 29.892 29.762 -0.198 0.000 1.445 83 H HN 0.345 nan 8.280 nan 0.000 0.528 84 Y N 0.000 120.458 120.300 0.263 0.000 2.660 84 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 84 Y CA 0.000 58.188 58.100 0.148 0.000 1.940 84 Y CB 0.000 38.517 38.460 0.095 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758