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_B 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 0.000 176.266 176.300 -0.056 0.000 1.140 1 M CA 0.000 55.265 55.300 -0.058 0.000 0.988 1 M CB 0.000 32.554 32.600 -0.077 0.000 1.302 2 K N 1.082 121.452 120.400 -0.050 0.000 2.295 2 K HA 0.555 4.875 4.320 -0.000 0.000 0.270 2 K C -1.088 175.471 176.600 -0.069 0.000 1.011 2 K CA -0.587 55.673 56.287 -0.044 0.000 0.953 2 K CB 1.023 33.504 32.500 -0.032 0.000 0.956 2 K HN 0.542 nan 8.250 nan 0.000 0.477 3 L N 4.477 125.662 121.223 -0.062 0.000 2.298 3 L HA 0.418 4.758 4.340 -0.000 0.000 0.284 3 L C -1.132 175.669 176.870 -0.114 0.000 1.013 3 L CA -0.177 54.585 54.840 -0.129 0.000 0.824 3 L CB 0.753 42.758 42.059 -0.090 0.000 1.221 3 L HN 0.489 nan 8.230 nan 0.000 0.418 4 I N 4.525 124.981 120.570 -0.189 0.000 2.404 4 I HA 0.347 4.517 4.170 -0.000 0.000 0.293 4 I C -1.219 174.808 176.117 -0.149 0.000 0.992 4 I CA -0.423 60.826 61.300 -0.085 0.000 1.149 4 I CB 1.299 39.283 38.000 -0.027 0.000 1.315 4 I HN 0.574 nan 8.210 nan 0.000 0.446 5 W N 4.508 125.817 121.300 0.014 0.000 2.632 5 W HA 0.507 5.166 4.660 -0.000 0.000 0.328 5 W C 0.469 177.045 176.519 0.095 0.000 1.044 5 W CA -0.568 56.830 57.345 0.089 0.000 1.225 5 W CB 1.806 31.361 29.460 0.157 0.000 1.396 5 W HN 0.463 nan 8.180 nan 0.000 0.499 6 S N 0.570 116.486 115.700 0.360 0.000 2.645 6 S HA 0.204 4.673 4.470 -0.000 0.000 0.266 6 S C 0.869 175.650 174.600 0.302 0.000 1.258 6 S CA -0.407 57.949 58.200 0.260 0.000 0.990 6 S CB 1.230 64.559 63.200 0.215 0.000 0.967 6 S HN 0.651 nan 8.310 nan 0.000 0.556 7 E N 0.822 121.154 120.200 0.220 0.000 2.085 7 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 7 E C 1.851 178.596 176.600 0.242 0.000 0.994 7 E CA 1.775 58.307 56.400 0.221 0.000 0.801 7 E CB -0.206 29.583 29.700 0.149 0.000 0.743 7 E HN 0.753 nan 8.360 nan 0.000 0.453 8 E N 0.411 120.734 120.200 0.204 0.000 2.047 8 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 8 E C 2.222 178.955 176.600 0.223 0.000 0.987 8 E CA 1.513 58.019 56.400 0.176 0.000 0.799 8 E CB -0.136 29.651 29.700 0.145 0.000 0.752 8 E HN 0.201 nan 8.360 nan 0.000 0.449 9 S N 0.167 116.058 115.700 0.319 0.000 2.402 9 S HA -0.164 4.305 4.470 -0.000 0.000 0.229 9 S C 1.833 176.744 174.600 0.518 0.000 1.021 9 S CA 0.532 58.993 58.200 0.435 0.000 0.974 9 S CB -0.681 62.828 63.200 0.514 0.000 0.800 9 S HN 0.557 nan 8.310 nan 0.000 0.484 10 W N 2.401 123.859 121.300 0.263 0.000 2.388 10 W HA -0.120 4.540 4.660 -0.000 0.000 0.294 10 W C 0.909 177.440 176.519 0.020 0.000 1.212 10 W CA 1.378 58.719 57.345 -0.006 0.000 1.271 10 W CB -0.214 29.213 29.460 -0.055 0.000 1.126 10 W HN 0.304 nan 8.180 nan 0.000 0.535 11 D N 0.653 121.081 120.400 0.047 0.000 2.144 11 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 11 D C 1.591 177.816 176.300 -0.126 0.000 0.984 11 D CA 1.521 55.472 54.000 -0.082 0.000 0.834 11 D CB -0.610 40.195 40.800 0.009 0.000 0.955 11 D HN 0.108 nan 8.370 nan 0.000 0.465 12 D N -0.414 119.966 120.400 -0.032 0.000 2.092 12 D HA -0.185 4.455 4.640 -0.000 0.000 0.193 12 D C 1.938 178.219 176.300 -0.032 0.000 0.994 12 D CA 0.750 54.709 54.000 -0.068 0.000 0.828 12 D CB -0.516 40.352 40.800 0.113 0.000 0.963 12 D HN 0.241 nan 8.370 nan 0.000 0.450 13 Y N 1.392 121.625 120.300 -0.112 0.000 2.165 13 Y HA -0.163 4.387 4.550 -0.000 0.000 0.286 13 Y C 2.304 177.975 175.900 -0.381 0.000 1.155 13 Y CA 1.228 59.211 58.100 -0.196 0.000 1.164 13 Y CB -0.460 37.626 38.460 -0.624 0.000 0.978 13 Y HN -0.059 nan 8.280 nan 0.000 0.513 14 L N -1.408 119.478 121.223 -0.561 0.000 2.083 14 L HA -0.261 4.078 4.340 -0.000 0.000 0.209 14 L C 2.324 178.991 176.870 -0.339 0.000 1.083 14 L CA 1.734 56.247 54.840 -0.544 0.000 0.752 14 L CB -0.885 40.868 42.059 -0.510 0.000 0.899 14 L HN 0.321 nan 8.230 nan 0.000 0.433 15 Y N -0.343 119.707 120.300 -0.416 0.000 2.165 15 Y HA -0.277 4.273 4.550 -0.000 0.000 0.286 15 Y C 2.165 177.819 175.900 -0.411 0.000 1.155 15 Y CA 1.408 59.242 58.100 -0.443 0.000 1.164 15 Y CB -0.542 37.555 38.460 -0.605 0.000 0.978 15 Y HN 0.065 nan 8.280 nan 0.000 0.513 16 W N 0.707 121.813 121.300 -0.323 0.000 2.388 16 W HA -0.174 4.486 4.660 -0.001 0.000 0.294 16 W C 2.497 178.750 176.519 -0.444 0.000 1.212 16 W CA 1.076 58.174 57.345 -0.412 0.000 1.271 16 W CB -0.338 28.955 29.460 -0.279 0.000 1.126 16 W HN 0.089 nan 8.180 nan 0.000 0.535 17 Q N 0.021 119.656 119.800 -0.275 0.000 2.170 17 Q HA -0.199 4.141 4.340 -0.000 0.000 0.203 17 Q C 1.942 177.799 176.000 -0.237 0.000 0.976 17 Q CA 1.094 56.716 55.803 -0.301 0.000 0.858 17 Q CB -0.145 28.359 28.738 -0.390 0.000 0.907 17 Q HN 0.261 nan 8.270 nan 0.000 0.433 18 E N -0.858 119.173 120.200 -0.282 0.000 2.318 18 E HA -0.013 4.336 4.350 -0.000 0.000 0.193 18 E C 1.401 177.830 176.600 -0.284 0.000 0.998 18 E CA 0.827 57.073 56.400 -0.256 0.000 0.859 18 E CB 0.503 30.049 29.700 -0.257 0.000 0.812 18 E HN 0.270 nan 8.360 nan 0.000 0.492 19 T N -0.227 114.094 114.554 -0.388 0.000 3.046 19 T HA 0.023 4.372 4.350 -0.000 0.000 0.242 19 T C 0.227 174.856 174.700 -0.119 0.000 1.018 19 T CA 0.219 62.106 62.100 -0.355 0.000 1.131 19 T CB 0.590 68.981 68.868 -0.795 0.000 0.904 19 T HN -0.096 nan 8.240 nan 0.000 0.459 20 D N 0.466 120.852 120.400 -0.024 0.000 2.318 20 D HA 0.232 4.872 4.640 -0.000 0.000 0.233 20 D C 0.295 176.559 176.300 -0.060 0.000 1.348 20 D CA -0.238 53.759 54.000 -0.006 0.000 0.983 20 D CB 1.042 41.876 40.800 0.058 0.000 1.416 20 D HN -0.053 nan 8.370 nan 0.000 0.558 21 K N 1.188 121.540 120.400 -0.080 0.000 2.211 21 K HA -0.093 4.226 4.320 -0.000 0.000 0.204 21 K C 1.710 178.249 176.600 -0.101 0.000 1.047 21 K CA 0.859 57.089 56.287 -0.094 0.000 0.935 21 K CB 0.422 32.876 32.500 -0.076 0.000 0.728 21 K HN 0.272 nan 8.250 nan 0.000 0.452 22 R N 0.339 120.778 120.500 -0.102 0.000 2.115 22 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 22 R C 2.110 178.309 176.300 -0.170 0.000 1.100 22 R CA 0.764 56.799 56.100 -0.109 0.000 0.980 22 R CB -0.095 30.151 30.300 -0.089 0.000 0.875 22 R HN 0.125 nan 8.270 nan 0.000 0.445 23 I N 0.284 120.691 120.570 -0.272 0.000 2.353 23 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 23 I C 2.299 178.201 176.117 -0.358 0.000 1.119 23 I CA 1.094 62.102 61.300 -0.486 0.000 1.417 23 I CB -0.769 36.588 38.000 -1.072 0.000 1.078 23 I HN -0.057 nan 8.210 nan 0.000 0.421 24 V N 1.209 120.982 119.914 -0.235 0.000 2.343 24 V HA -0.289 3.830 4.120 -0.000 0.000 0.247 24 V C 2.629 178.709 176.094 -0.023 0.000 1.051 24 V CA 1.900 64.123 62.300 -0.128 0.000 1.036 24 V CB -0.730 30.974 31.823 -0.198 0.000 0.654 24 V HN 0.395 nan 8.190 nan 0.000 0.451 25 K N 0.229 120.595 120.400 -0.056 0.000 2.057 25 K HA -0.267 4.053 4.320 -0.000 0.000 0.207 25 K C 2.249 178.839 176.600 -0.017 0.000 1.049 25 K CA 1.772 58.047 56.287 -0.020 0.000 0.931 25 K CB -0.112 32.366 32.500 -0.036 0.000 0.714 25 K HN 0.251 nan 8.250 nan 0.000 0.440 26 K N 1.363 121.727 120.400 -0.059 0.000 2.026 26 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 26 K C 1.794 178.380 176.600 -0.023 0.000 1.048 26 K CA 1.493 57.746 56.287 -0.056 0.000 0.929 26 K CB -0.351 32.089 32.500 -0.100 0.000 0.713 26 K HN 0.217 nan 8.250 nan 0.000 0.439 27 I N 1.053 121.620 120.570 -0.006 0.000 2.163 27 I HA -0.352 3.818 4.170 -0.000 0.000 0.243 27 I C 1.679 177.858 176.117 0.102 0.000 1.085 27 I CA 1.449 62.797 61.300 0.081 0.000 1.347 27 I CB -0.509 37.630 38.000 0.232 0.000 1.044 27 I HN 0.246 nan 8.210 nan 0.000 0.408 28 N N 0.631 119.417 118.700 0.144 0.000 2.149 28 N HA -0.247 4.493 4.740 -0.000 0.000 0.188 28 N C 1.727 177.260 175.510 0.039 0.000 1.019 28 N CA 1.378 54.501 53.050 0.121 0.000 0.857 28 N CB -0.394 38.176 38.487 0.139 0.000 0.997 28 N HN 0.490 nan 8.380 nan 0.000 0.426 29 E N 0.748 120.959 120.200 0.017 0.000 2.072 29 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 29 E C 1.903 178.484 176.600 -0.032 0.000 0.985 29 E CA 0.627 57.022 56.400 -0.009 0.000 0.801 29 E CB -0.054 29.639 29.700 -0.011 0.000 0.750 29 E HN 0.271 nan 8.360 nan 0.000 0.452 30 L N 0.624 121.824 121.223 -0.038 0.000 2.056 30 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 30 L C 2.595 179.381 176.870 -0.140 0.000 1.078 30 L CA 0.863 55.659 54.840 -0.074 0.000 0.749 30 L CB -0.332 41.692 42.059 -0.058 0.000 0.901 30 L HN 0.259 nan 8.230 nan 0.000 0.433 31 I N -0.077 120.418 120.570 -0.125 0.000 2.179 31 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 31 I C 2.740 178.768 176.117 -0.148 0.000 1.088 31 I CA 1.363 62.557 61.300 -0.177 0.000 1.357 31 I CB -0.275 37.656 38.000 -0.116 0.000 1.051 31 I HN 0.259 nan 8.210 nan 0.000 0.409 32 K N 0.860 121.209 120.400 -0.085 0.000 2.063 32 K HA -0.285 4.035 4.320 -0.000 0.000 0.208 32 K C 1.768 178.313 176.600 -0.091 0.000 1.048 32 K CA 2.308 58.553 56.287 -0.070 0.000 0.928 32 K CB -0.145 32.333 32.500 -0.035 0.000 0.713 32 K HN 0.182 nan 8.250 nan 0.000 0.442 33 D N -0.571 119.773 120.400 -0.093 0.000 2.117 33 D HA -0.107 4.532 4.640 -0.000 0.000 0.197 33 D C 1.467 177.682 176.300 -0.141 0.000 0.987 33 D CA 1.541 55.485 54.000 -0.093 0.000 0.829 33 D CB 0.040 40.798 40.800 -0.071 0.000 0.961 33 D HN 0.189 nan 8.370 nan 0.000 0.460 34 T N -0.350 114.078 114.554 -0.210 0.000 2.833 34 T HA -0.104 4.246 4.350 -0.000 0.000 0.269 34 T C 1.936 176.469 174.700 -0.278 0.000 1.054 34 T CA 0.853 62.767 62.100 -0.311 0.000 1.135 34 T CB -0.136 68.419 68.868 -0.520 0.000 0.869 34 T HN 0.174 nan 8.240 nan 0.000 0.466 35 R N 0.414 120.786 120.500 -0.213 0.000 2.096 35 R HA 0.051 4.391 4.340 -0.000 0.000 0.235 35 R C 2.711 178.926 176.300 -0.141 0.000 1.127 35 R CA 0.974 56.973 56.100 -0.170 0.000 0.968 35 R CB -0.127 30.100 30.300 -0.123 0.000 0.861 35 R HN 0.270 nan 8.270 nan 0.000 0.440 36 R N 0.325 120.751 120.500 -0.123 0.000 2.055 36 R HA -0.052 4.288 4.340 -0.000 0.000 0.228 36 R C 0.308 176.546 176.300 -0.103 0.000 1.143 36 R CA 1.704 57.748 56.100 -0.093 0.000 0.945 36 R CB 0.169 30.427 30.300 -0.071 0.000 0.841 36 R HN 0.199 nan 8.270 nan 0.000 0.429 37 T N -2.180 112.299 114.554 -0.125 0.000 3.077 37 T HA 0.324 4.674 4.350 -0.000 0.000 0.359 37 T C -2.377 172.186 174.700 -0.229 0.000 1.108 37 T CA -1.876 60.147 62.100 -0.128 0.000 1.170 37 T CB 1.839 70.671 68.868 -0.060 0.000 1.045 37 T HN -0.073 nan 8.240 nan 0.000 0.505 38 P HA -0.085 nan 4.420 nan 0.000 0.217 38 P C 0.362 177.138 177.300 -0.873 0.000 1.151 38 P CA 1.280 63.931 63.100 -0.748 0.000 0.849 38 P CB -0.116 30.909 31.700 -1.125 0.000 0.787 39 F N -1.947 117.834 119.950 -0.281 0.000 2.683 39 F HA 0.304 4.831 4.527 -0.000 0.000 0.306 39 F C 0.805 176.553 175.800 -0.087 0.000 1.102 39 F CA -0.318 57.420 58.000 -0.436 0.000 1.244 39 F CB 0.277 38.755 39.000 -0.871 0.000 1.029 39 F HN -0.171 nan 8.300 nan 0.000 0.545 40 E N -0.696 119.544 120.200 0.066 0.000 2.410 40 E HA 0.711 5.061 4.350 -0.000 0.000 0.269 40 E C 0.332 176.966 176.600 0.055 0.000 0.937 40 E CA -0.593 55.863 56.400 0.094 0.000 0.793 40 E CB 2.195 31.936 29.700 0.068 0.000 1.314 40 E HN 0.075 nan 8.360 nan 0.000 0.447 41 G N 0.940 109.777 108.800 0.061 0.000 2.475 41 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.223 41 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.223 41 G C -0.920 174.007 174.900 0.045 0.000 1.201 41 G CA -0.614 44.508 45.100 0.037 0.000 0.962 41 G HN 0.392 nan 8.290 nan 0.000 0.586 42 K N 1.314 121.729 120.400 0.024 0.000 2.436 42 K HA 0.406 4.726 4.320 -0.000 0.000 0.275 42 K C 1.287 177.914 176.600 0.045 0.000 0.999 42 K CA 0.973 57.275 56.287 0.025 0.000 0.980 42 K CB 0.459 32.960 32.500 0.003 0.000 0.919 42 K HN 2.295 nan 8.250 nan 0.000 0.484 43 G N 2.137 110.966 108.800 0.048 0.000 2.143 43 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.249 43 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.249 43 G C 0.082 175.038 174.900 0.093 0.000 0.981 43 G CA 0.421 45.559 45.100 0.064 0.000 0.665 43 G HN 0.716 nan 8.290 nan 0.000 0.528 44 K N -0.802 119.656 120.400 0.096 0.000 3.974 44 K HA -0.154 4.165 4.320 -0.000 0.000 0.280 44 K C -2.289 174.412 176.600 0.169 0.000 0.949 44 K CA 0.715 57.069 56.287 0.113 0.000 0.817 44 K CB -0.957 31.592 32.500 0.081 0.000 1.535 44 K HN 0.417 nan 8.250 nan 0.000 0.444 45 P HA -0.038 nan 4.420 nan 0.000 0.263 45 P C -0.883 176.671 177.300 0.423 0.000 1.195 45 P CA 0.526 63.875 63.100 0.415 0.000 0.762 45 P CB 0.619 32.610 31.700 0.484 0.000 0.799 46 E N 3.493 123.854 120.200 0.269 0.000 2.356 46 E HA 0.550 4.900 4.350 -0.000 0.000 0.275 46 E C -3.117 173.103 176.600 -0.632 0.000 0.904 46 E CA -2.999 53.317 56.400 -0.140 0.000 0.757 46 E CB 1.484 31.129 29.700 -0.092 0.000 1.232 46 E HN 0.095 nan 8.360 nan 0.000 0.442 47 P HA 0.117 nan 4.420 nan 0.000 0.276 47 P C -0.585 176.344 177.300 -0.618 0.000 1.235 47 P CA -0.095 62.169 63.100 -1.394 0.000 0.772 47 P CB 0.521 31.509 31.700 -1.187 0.000 0.871 48 L N 3.249 124.215 121.223 -0.430 0.000 2.454 48 L HA 0.447 4.786 4.340 -0.000 0.000 0.256 48 L C 0.971 177.710 176.870 -0.217 0.000 1.136 48 L CA -0.437 54.275 54.840 -0.215 0.000 0.804 48 L CB 0.492 42.507 42.059 -0.073 0.000 1.181 48 L HN 0.312 nan 8.230 nan 0.000 0.469 49 K N -0.877 119.398 120.400 -0.210 0.000 2.378 49 K HA 0.479 4.799 4.320 -0.000 0.000 0.244 49 K C -0.515 175.934 176.600 -0.253 0.000 1.039 49 K CA -0.988 55.092 56.287 -0.346 0.000 0.863 49 K CB 1.469 33.592 32.500 -0.628 0.000 1.326 49 K HN 0.539 nan 8.250 nan 0.000 0.460 50 H N 0.179 119.228 119.070 -0.034 0.000 1.452 50 H HA -0.266 4.289 4.556 -0.000 0.000 0.090 50 H C 1.133 176.452 175.328 -0.016 0.000 0.836 50 H CA 1.950 57.981 56.048 -0.028 0.000 1.901 50 H CB -1.355 28.384 29.762 -0.038 0.000 2.257 50 H HN 0.745 nan 8.280 nan 0.000 0.961 51 N N 1.717 120.496 118.700 0.133 0.000 2.258 51 N HA -0.080 4.659 4.740 -0.000 0.000 0.187 51 N C 1.718 177.260 175.510 0.053 0.000 1.012 51 N CA 1.450 54.528 53.050 0.047 0.000 0.870 51 N CB -0.113 38.358 38.487 -0.026 0.000 0.977 51 N HN 0.353 nan 8.380 nan 0.000 0.434 52 L N -0.439 120.810 121.223 0.043 0.000 2.818 52 L HA 0.231 4.570 4.340 -0.000 0.000 0.243 52 L C 0.453 177.457 176.870 0.223 0.000 1.185 52 L CA -0.348 54.567 54.840 0.125 0.000 0.988 52 L CB 0.102 42.151 42.059 -0.016 0.000 1.292 52 L HN -0.016 nan 8.230 nan 0.000 0.519 53 S N 0.195 115.954 115.700 0.099 0.000 2.552 53 S HA 0.273 4.743 4.470 -0.000 0.000 0.289 53 S C 1.303 175.922 174.600 0.032 0.000 1.304 53 S CA 1.099 59.309 58.200 0.017 0.000 1.063 53 S CB 0.553 63.743 63.200 -0.018 0.000 0.848 53 S HN 0.692 nan 8.310 nan 0.000 0.499 54 G N 3.483 112.258 108.800 -0.041 0.000 2.232 54 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.226 54 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.226 54 G C -0.028 174.743 174.900 -0.215 0.000 0.996 54 G CA -0.034 44.975 45.100 -0.151 0.000 0.626 54 G HN 0.624 nan 8.290 nan 0.000 0.509 55 F N -0.681 119.283 119.950 0.022 0.000 2.497 55 F HA 0.832 5.359 4.527 -0.000 0.000 0.331 55 F C 0.237 176.008 175.800 -0.047 0.000 1.060 55 F CA -1.036 56.981 58.000 0.029 0.000 0.989 55 F CB 1.071 40.066 39.000 -0.008 0.000 1.245 55 F HN 0.041 nan 8.300 nan 0.000 0.486 56 W N 0.177 121.346 121.300 -0.218 0.000 2.799 56 W HA 0.658 5.318 4.660 -0.001 0.000 0.349 56 W C -0.505 175.785 176.519 -0.382 0.000 1.100 56 W CA -0.778 56.339 57.345 -0.379 0.000 1.174 56 W CB 1.864 30.963 29.460 -0.602 0.000 1.427 56 W HN 0.315 nan 8.180 nan 0.000 0.547 57 S N 1.459 117.217 115.700 0.096 0.000 2.541 57 S HA 0.800 5.270 4.470 -0.000 0.000 0.280 57 S C -1.028 173.746 174.600 0.292 0.000 1.112 57 S CA -0.759 57.553 58.200 0.188 0.000 0.925 57 S CB 0.964 64.207 63.200 0.072 0.000 1.067 57 S HN 0.508 nan 8.310 nan 0.000 0.479 58 R N 1.688 122.366 120.500 0.297 0.000 2.744 58 R HA 0.473 4.813 4.340 -0.000 0.000 0.279 58 R C -0.857 175.513 176.300 0.117 0.000 0.977 58 R CA -0.917 55.312 56.100 0.216 0.000 0.906 58 R CB 1.767 32.197 30.300 0.216 0.000 1.197 58 R HN 0.595 nan 8.270 nan 0.000 0.463 59 R N 1.978 122.524 120.500 0.077 0.000 2.347 59 R HA 0.197 4.537 4.340 -0.000 0.000 0.304 59 R C 0.815 177.136 176.300 0.036 0.000 1.072 59 R CA 0.105 56.231 56.100 0.043 0.000 0.980 59 R CB 0.617 30.938 30.300 0.036 0.000 0.986 59 R HN 0.567 nan 8.270 nan 0.000 0.448 60 I N 0.678 121.268 120.570 0.033 0.000 2.512 60 I HA -0.037 4.133 4.170 -0.000 0.000 0.247 60 I C 1.118 177.230 176.117 -0.008 0.000 1.094 60 I CA 0.830 62.129 61.300 -0.002 0.000 1.427 60 I CB 0.227 38.215 38.000 -0.020 0.000 1.149 60 I HN 0.704 nan 8.210 nan 0.000 0.438 61 T N -3.342 111.230 114.554 0.030 0.000 2.647 61 T HA 0.307 4.657 4.350 -0.000 0.000 0.295 61 T C 0.321 175.042 174.700 0.033 0.000 1.126 61 T CA -0.590 61.528 62.100 0.030 0.000 1.040 61 T CB 1.598 70.501 68.868 0.058 0.000 1.472 61 T HN -0.093 nan 8.240 nan 0.000 0.500 62 E N 0.494 120.711 120.200 0.028 0.000 2.110 62 E HA -0.042 4.308 4.350 -0.000 0.000 0.193 62 E C 1.816 178.444 176.600 0.046 0.000 0.988 62 E CA 1.685 58.108 56.400 0.039 0.000 0.804 62 E CB -0.092 29.627 29.700 0.032 0.000 0.745 62 E HN 0.781 nan 8.360 nan 0.000 0.458 63 E N -0.861 119.311 120.200 -0.046 0.000 2.276 63 E HA 0.051 4.401 4.350 -0.000 0.000 0.193 63 E C -0.014 176.446 176.600 -0.233 0.000 0.983 63 E CA 0.312 56.615 56.400 -0.161 0.000 0.861 63 E CB 0.149 29.626 29.700 -0.372 0.000 0.817 63 E HN 0.378 nan 8.360 nan 0.000 0.485 64 H N 0.304 119.447 119.070 0.122 0.000 2.469 64 H HA 0.422 4.978 4.556 -0.001 0.000 0.342 64 H C -0.230 175.117 175.328 0.033 0.000 1.115 64 H CA -0.825 55.282 56.048 0.098 0.000 1.204 64 H CB 1.128 30.941 29.762 0.085 0.000 1.492 64 H HN -0.194 nan 8.280 nan 0.000 0.499 65 R N 1.809 122.399 120.500 0.150 0.000 2.750 65 R HA 0.304 4.644 4.340 -0.000 0.000 0.281 65 R C -1.213 175.174 176.300 0.145 0.000 0.972 65 R CA -1.317 54.830 56.100 0.077 0.000 0.912 65 R CB 2.664 32.932 30.300 -0.053 0.000 1.187 65 R HN 0.405 nan 8.270 nan 0.000 0.464 66 L N 2.764 124.081 121.223 0.156 0.000 2.268 66 L HA 0.281 4.620 4.340 -0.000 0.000 0.289 66 L C -0.905 176.147 176.870 0.303 0.000 1.064 66 L CA -0.329 54.630 54.840 0.199 0.000 0.824 66 L CB 1.157 43.301 42.059 0.142 0.000 1.202 66 L HN 0.278 nan 8.230 nan 0.000 0.433 67 V N 7.141 127.212 119.914 0.262 0.000 2.394 67 V HA 0.505 4.625 4.120 -0.000 0.000 0.282 67 V C -0.423 175.880 176.094 0.348 0.000 1.031 67 V CA -0.396 62.049 62.300 0.242 0.000 0.881 67 V CB 0.697 32.573 31.823 0.087 0.000 0.982 67 V HN 0.766 nan 8.190 nan 0.000 0.451 68 Y N 2.655 123.112 120.300 0.262 0.000 2.655 68 Y HA 0.942 5.492 4.550 -0.000 0.000 0.336 68 Y C -0.501 175.640 175.900 0.401 0.000 1.154 68 Y CA -1.312 56.948 58.100 0.267 0.000 1.055 68 Y CB 1.697 40.199 38.460 0.070 0.000 1.295 68 Y HN 0.682 nan 8.280 nan 0.000 0.465 69 A N 1.025 124.040 122.820 0.326 0.000 2.435 69 A HA 0.816 5.136 4.320 -0.000 0.000 0.304 69 A C -1.895 175.753 177.584 0.107 0.000 1.064 69 A CA -0.879 51.206 52.037 0.080 0.000 0.727 69 A CB 1.688 20.575 19.000 -0.189 0.000 1.284 69 A HN 0.777 nan 8.150 nan 0.000 0.415 70 V N 1.698 121.647 119.914 0.059 0.000 2.495 70 V HA 0.728 4.847 4.120 -0.000 0.000 0.298 70 V C 0.514 176.620 176.094 0.022 0.000 1.031 70 V CA 0.022 62.330 62.300 0.013 0.000 0.871 70 V CB 1.552 33.311 31.823 -0.107 0.000 0.988 70 V HN 1.214 nan 8.190 nan 0.000 0.432 71 T N -0.925 113.624 114.554 -0.008 0.000 2.905 71 T HA 0.350 4.700 4.350 -0.000 0.000 0.283 71 T C 0.537 175.232 174.700 -0.008 0.000 1.031 71 T CA -0.630 61.468 62.100 -0.003 0.000 1.002 71 T CB 1.660 70.520 68.868 -0.014 0.000 1.200 71 T HN 0.507 nan 8.240 nan 0.000 0.560 72 D N 0.765 121.163 120.400 -0.004 0.000 2.263 72 D HA -0.069 4.571 4.640 -0.000 0.000 0.208 72 D C 0.965 177.252 176.300 -0.021 0.000 0.971 72 D CA 1.410 55.405 54.000 -0.008 0.000 0.867 72 D CB 0.077 40.875 40.800 -0.004 0.000 0.929 72 D HN 0.837 nan 8.370 nan 0.000 0.492 73 D N -0.810 119.575 120.400 -0.026 0.000 2.562 73 D HA -0.019 4.621 4.640 -0.000 0.000 0.246 73 D C -0.176 176.100 176.300 -0.041 0.000 1.347 73 D CA -0.172 53.809 54.000 -0.032 0.000 0.800 73 D CB 0.245 41.031 40.800 -0.023 0.000 1.111 73 D HN 0.039 nan 8.370 nan 0.000 0.508 74 S N -0.180 115.492 115.700 -0.046 0.000 2.570 74 S HA 0.603 5.073 4.470 -0.000 0.000 0.270 74 S C -1.449 173.110 174.600 -0.068 0.000 1.149 74 S CA -0.997 57.170 58.200 -0.055 0.000 0.837 74 S CB 2.328 65.505 63.200 -0.039 0.000 1.124 74 S HN 0.106 nan 8.310 nan 0.000 0.465 75 L N 2.188 123.355 121.223 -0.094 0.000 2.319 75 L HA 0.765 5.105 4.340 -0.000 0.000 0.281 75 L C -1.368 175.433 176.870 -0.115 0.000 1.005 75 L CA -0.863 53.912 54.840 -0.108 0.000 0.828 75 L CB 1.242 43.188 42.059 -0.188 0.000 1.227 75 L HN 0.861 nan 8.230 nan 0.000 0.415 76 L N 6.465 127.672 121.223 -0.026 0.000 2.272 76 L HA 0.589 4.929 4.340 -0.000 0.000 0.289 76 L C -0.952 175.934 176.870 0.025 0.000 1.032 76 L CA -0.156 54.677 54.840 -0.012 0.000 0.810 76 L CB 0.988 43.092 42.059 0.075 0.000 1.205 76 L HN 0.448 nan 8.230 nan 0.000 0.422 77 I N 5.933 126.412 120.570 -0.151 0.000 2.301 77 I HA 0.275 4.444 4.170 -0.000 0.000 0.292 77 I C 1.139 177.303 176.117 0.077 0.000 1.046 77 I CA -0.000 61.217 61.300 -0.138 0.000 1.282 77 I CB 0.589 38.199 38.000 -0.650 0.000 1.409 77 I HN 0.863 nan 8.210 nan 0.000 0.484 78 A N 5.381 128.299 122.820 0.162 0.000 2.030 78 A HA 0.639 4.959 4.320 -0.000 0.000 0.215 78 A C 0.952 178.618 177.584 0.136 0.000 1.164 78 A CA 0.792 52.909 52.037 0.133 0.000 0.697 78 A CB 0.258 19.236 19.000 -0.038 0.000 0.827 78 A HN 0.807 nan 8.150 nan 0.000 0.457 79 A N -2.398 120.523 122.820 0.168 0.000 2.590 79 A HA 0.468 4.787 4.320 -0.000 0.000 0.294 79 A C -0.328 177.403 177.584 0.244 0.000 1.046 79 A CA 0.172 52.335 52.037 0.210 0.000 0.684 79 A CB -0.014 19.093 19.000 0.179 0.000 1.279 79 A HN 1.283 nan 8.150 nan 0.000 0.415 80 C N -0.141 119.336 119.300 0.295 0.000 3.463 80 C HA 0.813 5.273 4.460 -0.000 0.000 0.283 80 C C -0.123 175.109 174.990 0.402 0.000 2.452 80 C CA -0.318 58.901 59.018 0.335 0.000 1.624 80 C CB -1.313 26.689 27.740 0.435 0.000 3.368 80 C HN 0.933 nan 8.230 nan 0.000 0.407 81 R N 0.308 120.973 120.500 0.275 0.000 2.566 81 R HA 0.583 4.922 4.340 -0.000 0.000 0.271 81 R C -1.164 175.208 176.300 0.119 0.000 1.071 81 R CA -0.123 56.057 56.100 0.134 0.000 0.915 81 R CB 1.299 31.440 30.300 -0.265 0.000 1.228 81 R HN 0.531 nan 8.270 nan 0.000 0.449 82 Y N -0.158 120.485 120.300 0.572 0.000 2.500 82 Y HA -0.379 4.171 4.550 -0.000 0.000 0.365 82 Y C 0.827 176.783 175.900 0.094 0.000 1.690 82 Y CA 0.626 58.846 58.100 0.199 0.000 1.429 82 Y CB -0.887 37.575 38.460 0.003 0.000 2.068 82 Y HN 0.799 nan 8.280 nan 0.000 0.255 83 H N 0.193 119.232 119.070 -0.052 0.000 2.546 83 H HA 0.095 4.651 4.556 -0.000 0.000 0.277 83 H C -0.515 174.806 175.328 -0.013 0.000 1.004 83 H CA 1.918 57.902 56.048 -0.106 0.000 1.231 83 H CB 0.018 29.667 29.762 -0.190 0.000 1.382 83 H HN 0.353 nan 8.280 nan 0.000 0.580 84 Y N 0.000 120.446 120.300 0.243 0.000 2.660 84 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 84 Y CA 0.000 58.177 58.100 0.129 0.000 1.940 84 Y CB 0.000 38.496 38.460 0.060 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758