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 1b3a_1_B DATA FIRST_RESID 2 DATA SEQUENCE PYSSDTTPcc FAYIARPLPR AHIKEYFYTS GKcSNPAVVF VTRKNRQVcA DATA SEQUENCE NPEKKWVREY INSLEMS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 176.947 177.300 -0.588 0.000 1.155 2 P CA 0.000 62.862 63.100 -0.397 0.000 0.800 2 P CB 0.000 31.584 31.700 -0.194 0.000 0.726 3 Y N -0.776 119.527 120.300 0.005 0.000 2.625 3 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 3 Y C 0.899 176.802 175.900 0.004 0.000 1.123 3 Y CA -0.690 57.414 58.100 0.005 0.000 1.046 3 Y CB 1.829 40.294 38.460 0.009 0.000 1.299 3 Y HN 0.515 nan 8.280 nan 0.000 0.464 4 S N -0.428 115.389 115.700 0.195 0.000 2.608 4 S HA 0.191 4.661 4.470 0.000 0.000 0.261 4 S C 0.836 175.491 174.600 0.091 0.000 1.314 4 S CA 0.030 58.290 58.200 0.100 0.000 0.992 4 S CB 0.888 64.126 63.200 0.063 0.000 0.935 4 S HN 0.769 nan 8.310 nan 0.000 0.564 5 S N -0.696 115.039 115.700 0.058 0.000 2.631 5 S HA 0.133 4.604 4.470 0.000 0.000 0.217 5 S C -0.134 174.485 174.600 0.031 0.000 0.958 5 S CA -0.462 57.765 58.200 0.046 0.000 0.920 5 S CB -0.588 62.633 63.200 0.035 0.000 0.776 5 S HN 0.679 nan 8.310 nan 0.000 0.517 6 D N 3.443 123.858 120.400 0.026 0.000 2.357 6 D HA 0.245 4.885 4.640 0.000 0.000 0.242 6 D C 0.763 177.069 176.300 0.010 0.000 1.153 6 D CA 0.367 54.375 54.000 0.013 0.000 0.918 6 D CB 1.154 41.957 40.800 0.005 0.000 1.181 6 D HN 0.460 nan 8.370 nan 0.000 0.435 7 T N -1.779 112.780 114.554 0.008 0.000 2.828 7 T HA 0.477 4.827 4.350 0.000 0.000 0.290 7 T C 0.092 174.792 174.700 -0.000 0.000 1.019 7 T CA -0.544 61.562 62.100 0.010 0.000 1.031 7 T CB 0.840 69.719 68.868 0.020 0.000 1.001 7 T HN 0.169 nan 8.240 nan 0.000 0.531 8 T N 2.929 117.484 114.554 0.003 0.000 2.881 8 T HA 0.547 4.897 4.350 0.000 0.000 0.290 8 T C -2.601 172.118 174.700 0.032 0.000 1.000 8 T CA -0.948 61.151 62.100 -0.002 0.000 0.978 8 T CB 1.479 70.324 68.868 -0.037 0.000 0.997 8 T HN 0.690 nan 8.240 nan 0.000 0.443 9 P HA 0.512 nan 4.420 nan 0.000 0.276 9 P C -0.934 176.404 177.300 0.064 0.000 1.235 9 P CA -0.300 62.858 63.100 0.095 0.000 0.772 9 P CB 0.294 32.093 31.700 0.164 0.000 0.871 10 c N 2.386 121.002 118.600 0.026 0.000 2.848 10 c HA 0.595 5.165 4.570 0.000 0.000 0.317 10 c C 0.058 173.968 174.090 -0.300 0.000 1.260 10 c CA -0.272 55.974 56.329 -0.139 0.000 1.656 10 c CB 1.936 44.341 42.510 -0.175 0.000 2.174 10 c HN 0.630 nan 8.230 nan 0.000 0.479 11 c N 0.827 119.082 118.600 -0.574 0.000 2.456 11 c HA 0.645 5.215 4.570 0.000 0.000 0.325 11 c C 0.171 173.639 174.090 -1.037 0.000 1.217 11 c CA -0.280 55.725 56.329 -0.539 0.000 1.687 11 c CB 0.131 42.487 42.510 -0.256 0.000 2.270 11 c HN 0.921 nan 8.230 nan 0.000 0.499 12 F N 0.967 120.851 119.950 -0.110 0.000 2.798 12 F HA 0.511 5.038 4.527 -0.000 0.000 0.328 12 F C 0.938 176.609 175.800 -0.215 0.000 1.098 12 F CA 0.202 58.114 58.000 -0.146 0.000 1.172 12 F CB 0.036 38.988 39.000 -0.080 0.000 1.072 12 F HN 0.683 nan 8.300 nan 0.000 0.555 13 A N -1.037 121.686 122.820 -0.161 0.000 2.609 13 A HA 0.735 5.055 4.320 0.000 0.000 0.291 13 A C -2.091 175.360 177.584 -0.222 0.000 1.096 13 A CA -0.498 51.404 52.037 -0.225 0.000 0.684 13 A CB 0.953 19.931 19.000 -0.037 0.000 1.282 13 A HN -0.016 nan 8.150 nan 0.000 0.412 14 Y N 0.137 120.460 120.300 0.038 0.000 2.377 14 Y HA 0.525 5.075 4.550 -0.000 0.000 0.339 14 Y C 0.556 176.513 175.900 0.095 0.000 1.011 14 Y CA -1.319 56.809 58.100 0.046 0.000 1.093 14 Y CB 1.412 39.889 38.460 0.027 0.000 1.201 14 Y HN 0.687 nan 8.280 nan 0.000 0.455 15 I N 2.546 123.304 120.570 0.314 0.000 2.710 15 I HA 0.033 4.203 4.170 0.000 0.000 0.286 15 I C 1.089 177.360 176.117 0.257 0.000 1.181 15 I CA 0.359 61.809 61.300 0.250 0.000 1.430 15 I CB 1.024 39.180 38.000 0.260 0.000 1.367 15 I HN 0.912 nan 8.210 nan 0.000 0.577 16 A N 7.968 130.880 122.820 0.152 0.000 1.929 16 A HA 0.046 4.366 4.320 0.000 0.000 0.216 16 A C 1.037 178.656 177.584 0.059 0.000 1.176 16 A CA 0.991 53.097 52.037 0.114 0.000 0.628 16 A CB -0.010 19.028 19.000 0.063 0.000 0.816 16 A HN 0.672 nan 8.150 nan 0.000 0.444 17 R N -0.924 119.553 120.500 -0.038 0.000 2.778 17 R HA 0.472 4.812 4.340 0.000 0.000 0.277 17 R C -3.116 172.842 176.300 -0.570 0.000 0.977 17 R CA -2.718 53.242 56.100 -0.234 0.000 0.950 17 R CB -0.092 30.090 30.300 -0.197 0.000 1.165 17 R HN -0.010 nan 8.270 nan 0.000 0.474 18 P HA 0.049 nan 4.420 nan 0.000 0.265 18 P C -0.055 176.687 177.300 -0.929 0.000 1.193 18 P CA 0.135 62.035 63.100 -2.001 0.000 0.765 18 P CB 0.394 31.111 31.700 -1.639 0.000 0.823 19 L N 5.577 126.374 121.223 -0.709 0.000 2.467 19 L HA 0.173 4.513 4.340 0.000 0.000 0.270 19 L C -1.751 174.997 176.870 -0.203 0.000 1.205 19 L CA -1.758 52.930 54.840 -0.254 0.000 0.828 19 L CB -0.354 41.684 42.059 -0.036 0.000 1.101 19 L HN 0.251 nan 8.230 nan 0.000 0.479 20 P HA 0.022 nan 4.420 nan 0.000 0.267 20 P C -0.057 177.090 177.300 -0.254 0.000 1.209 20 P CA -0.218 62.666 63.100 -0.359 0.000 0.763 20 P CB 0.628 31.822 31.700 -0.843 0.000 0.816 21 R N 5.199 125.538 120.500 -0.268 0.000 2.127 21 R HA -0.161 4.179 4.340 0.000 0.000 0.238 21 R C 1.763 177.903 176.300 -0.266 0.000 1.134 21 R CA 2.139 57.930 56.100 -0.514 0.000 0.975 21 R CB -1.396 28.497 30.300 -0.678 0.000 0.865 21 R HN 0.490 nan 8.270 nan 0.000 0.447 22 A N -0.739 121.991 122.820 -0.149 0.000 2.172 22 A HA -0.098 4.222 4.320 0.000 0.000 0.216 22 A C 1.246 178.921 177.584 0.153 0.000 1.154 22 A CA 1.204 53.237 52.037 -0.007 0.000 0.701 22 A CB -0.743 18.277 19.000 0.034 0.000 0.789 22 A HN 0.632 nan 8.150 nan 0.000 0.465 23 H N -1.524 117.505 119.070 -0.067 0.000 2.539 23 H HA 0.308 4.864 4.556 -0.000 0.000 0.269 23 H C -0.375 174.949 175.328 -0.007 0.000 0.980 23 H CA -0.366 55.666 56.048 -0.027 0.000 1.152 23 H CB 0.315 30.068 29.762 -0.015 0.000 1.407 23 H HN 0.362 nan 8.280 nan 0.000 0.564 24 I N 1.347 121.966 120.570 0.083 0.000 2.354 24 I HA 0.052 4.222 4.170 0.000 0.000 0.292 24 I C 0.759 176.928 176.117 0.088 0.000 0.989 24 I CA -0.287 61.065 61.300 0.086 0.000 1.188 24 I CB 2.103 40.111 38.000 0.014 0.000 1.342 24 I HN 0.052 nan 8.210 nan 0.000 0.457 25 K N 4.564 125.038 120.400 0.124 0.000 2.128 25 K HA 0.082 4.402 4.320 0.000 0.000 0.202 25 K C 0.345 177.029 176.600 0.140 0.000 1.050 25 K CA 0.805 57.156 56.287 0.107 0.000 0.966 25 K CB 0.363 32.921 32.500 0.096 0.000 0.759 25 K HN 0.705 nan 8.250 nan 0.000 0.454 26 E N -0.564 119.759 120.200 0.206 0.000 2.435 26 E HA 0.129 4.479 4.350 0.000 0.000 0.277 26 E C -1.431 175.384 176.600 0.358 0.000 1.106 26 E CA -0.927 55.617 56.400 0.241 0.000 0.868 26 E CB 0.859 30.645 29.700 0.143 0.000 1.454 26 E HN 0.013 nan 8.360 nan 0.000 0.452 27 Y N -0.245 120.151 120.300 0.159 0.000 2.605 27 Y HA 0.839 5.389 4.550 -0.000 0.000 0.343 27 Y C -1.274 174.659 175.900 0.055 0.000 1.036 27 Y CA -1.336 56.761 58.100 -0.006 0.000 1.065 27 Y CB 1.559 39.906 38.460 -0.188 0.000 1.288 27 Y HN 0.672 nan 8.280 nan 0.000 0.481 28 F N -1.004 118.776 119.950 -0.284 0.000 2.711 28 F HA 0.717 5.244 4.527 -0.000 0.000 0.313 28 F C -2.276 173.400 175.800 -0.207 0.000 1.141 28 F CA -2.099 55.691 58.000 -0.349 0.000 0.941 28 F CB 1.003 39.884 39.000 -0.199 0.000 1.349 28 F HN 0.481 nan 8.300 nan 0.000 0.464 29 Y N 0.864 121.236 120.300 0.121 0.000 2.334 29 Y HA 0.492 5.042 4.550 0.000 0.000 0.328 29 Y C 0.868 176.854 175.900 0.144 0.000 1.130 29 Y CA -0.448 57.669 58.100 0.028 0.000 1.163 29 Y CB 1.726 40.211 38.460 0.042 0.000 1.207 29 Y HN 0.827 nan 8.280 nan 0.000 0.471 30 T N -0.992 113.665 114.554 0.171 0.000 2.856 30 T HA 0.110 4.460 4.350 0.000 0.000 0.306 30 T C 0.492 175.272 174.700 0.133 0.000 1.062 30 T CA -0.898 61.307 62.100 0.175 0.000 1.083 30 T CB 1.010 69.904 68.868 0.042 0.000 0.984 30 T HN 0.639 nan 8.240 nan 0.000 0.542 31 S N 0.609 116.363 115.700 0.089 0.000 2.563 31 S HA 0.244 4.714 4.470 0.000 0.000 0.284 31 S C 1.792 176.388 174.600 -0.006 0.000 1.331 31 S CA -0.153 58.061 58.200 0.023 0.000 1.047 31 S CB -0.131 63.051 63.200 -0.030 0.000 0.859 31 S HN 0.994 nan 8.310 nan 0.000 0.514 32 G N 3.432 112.225 108.800 -0.012 0.000 2.498 32 G HA2 -0.134 3.826 3.960 0.000 0.000 0.219 32 G HA3 -0.134 3.826 3.960 0.000 0.000 0.219 32 G C 1.294 176.174 174.900 -0.033 0.000 1.119 32 G CA 0.422 45.512 45.100 -0.016 0.000 0.766 32 G HN 0.825 nan 8.290 nan 0.000 0.552 33 K N -0.459 119.888 120.400 -0.088 0.000 2.209 33 K HA -0.021 4.299 4.320 0.000 0.000 0.204 33 K C 0.879 177.427 176.600 -0.086 0.000 1.048 33 K CA 0.153 56.349 56.287 -0.151 0.000 0.940 33 K CB -0.226 32.047 32.500 -0.379 0.000 0.729 33 K HN 0.276 nan 8.250 nan 0.000 0.451 34 c N 1.153 119.711 118.600 -0.069 0.000 2.662 34 c HA 0.052 4.622 4.570 0.000 0.000 0.420 34 c C 2.054 176.119 174.090 -0.042 0.000 1.314 34 c CA -0.457 55.836 56.329 -0.060 0.000 1.963 34 c CB 0.942 43.388 42.510 -0.106 0.000 2.686 34 c HN 0.412 nan 8.230 nan 0.000 0.609 35 S N 1.686 117.376 115.700 -0.016 0.000 2.383 35 S HA -0.074 4.396 4.470 0.000 0.000 0.227 35 S C 0.705 175.294 174.600 -0.018 0.000 1.026 35 S CA 1.235 59.443 58.200 0.013 0.000 0.981 35 S CB -0.222 63.026 63.200 0.080 0.000 0.818 35 S HN 0.779 nan 8.310 nan 0.000 0.472 36 N N 2.008 120.655 118.700 -0.088 0.000 2.430 36 N HA 0.353 5.093 4.740 0.000 0.000 0.292 36 N C -2.809 172.680 175.510 -0.035 0.000 1.051 36 N CA -1.456 51.549 53.050 -0.074 0.000 0.917 36 N CB 0.903 39.284 38.487 -0.178 0.000 1.164 36 N HN 0.154 nan 8.380 nan 0.000 0.484 37 P HA 0.380 nan 4.420 nan 0.000 0.275 37 P C -1.276 176.090 177.300 0.111 0.000 1.228 37 P CA -0.379 62.755 63.100 0.057 0.000 0.786 37 P CB 1.056 32.787 31.700 0.051 0.000 0.927 38 A N 1.827 124.696 122.820 0.082 0.000 2.594 38 A HA 0.488 4.808 4.320 0.000 0.000 0.296 38 A C -1.228 176.293 177.584 -0.105 0.000 1.061 38 A CA -0.605 51.455 52.037 0.037 0.000 0.689 38 A CB 1.115 20.151 19.000 0.059 0.000 1.280 38 A HN 0.260 nan 8.150 nan 0.000 0.406 39 V N 1.302 121.013 119.914 -0.339 0.000 2.509 39 V HA 0.497 4.617 4.120 0.000 0.000 0.284 39 V C -0.182 175.497 176.094 -0.691 0.000 1.047 39 V CA -0.378 61.514 62.300 -0.679 0.000 0.952 39 V CB 1.496 32.765 31.823 -0.924 0.000 0.988 39 V HN 0.677 nan 8.190 nan 0.000 0.469 40 V N 5.484 124.881 119.914 -0.861 0.000 2.384 40 V HA 0.459 4.579 4.120 0.000 0.000 0.287 40 V C -0.583 175.112 176.094 -0.665 0.000 1.020 40 V CA -0.516 61.314 62.300 -0.784 0.000 0.850 40 V CB 1.329 32.459 31.823 -1.155 0.000 0.987 40 V HN 0.620 nan 8.190 nan 0.000 0.436 41 F N 3.755 123.634 119.950 -0.119 0.000 2.410 41 F HA 0.495 5.023 4.527 0.000 0.000 0.349 41 F C 0.311 176.146 175.800 0.059 0.000 1.117 41 F CA -0.658 57.360 58.000 0.029 0.000 1.104 41 F CB 1.598 40.678 39.000 0.133 0.000 1.122 41 F HN 0.165 nan 8.300 nan 0.000 0.483 42 V N 3.372 123.461 119.914 0.292 0.000 2.383 42 V HA 0.345 4.465 4.120 0.000 0.000 0.275 42 V C 0.360 176.575 176.094 0.201 0.000 1.036 42 V CA -0.696 61.740 62.300 0.227 0.000 0.889 42 V CB 1.108 33.070 31.823 0.232 0.000 0.985 42 V HN 0.911 nan 8.190 nan 0.000 0.459 43 T N 2.556 117.208 114.554 0.164 0.000 2.849 43 T HA 0.358 4.708 4.350 0.000 0.000 0.276 43 T C 1.271 176.018 174.700 0.078 0.000 0.971 43 T CA -0.547 61.632 62.100 0.131 0.000 0.949 43 T CB 0.906 69.849 68.868 0.125 0.000 1.093 43 T HN 0.522 nan 8.240 nan 0.000 0.545 44 R N 0.337 120.857 120.500 0.034 0.000 2.103 44 R HA -0.062 4.278 4.340 0.000 0.000 0.242 44 R C 1.965 178.264 176.300 -0.002 0.000 1.142 44 R CA 1.553 57.649 56.100 -0.007 0.000 0.960 44 R CB -0.333 29.917 30.300 -0.084 0.000 0.858 44 R HN 0.587 nan 8.270 nan 0.000 0.439 45 K N 0.590 120.989 120.400 -0.002 0.000 2.504 45 K HA 0.093 4.413 4.320 0.000 0.000 0.199 45 K C -0.191 176.429 176.600 0.033 0.000 1.028 45 K CA -0.105 56.187 56.287 0.007 0.000 1.164 45 K CB 0.261 32.760 32.500 -0.001 0.000 0.877 45 K HN 0.183 nan 8.250 nan 0.000 0.508 46 N N 1.453 120.183 118.700 0.050 0.000 2.741 46 N HA -0.177 4.563 4.740 0.000 0.000 0.250 46 N C -0.868 174.691 175.510 0.083 0.000 1.115 46 N CA 0.840 53.931 53.050 0.070 0.000 0.724 46 N CB -0.986 37.534 38.487 0.055 0.000 1.090 46 N HN 0.323 nan 8.380 nan 0.000 0.558 47 R N 0.752 121.304 120.500 0.086 0.000 2.543 47 R HA 0.196 4.536 4.340 0.000 0.000 0.277 47 R C 0.614 176.988 176.300 0.123 0.000 1.074 47 R CA 0.229 56.387 56.100 0.096 0.000 1.076 47 R CB 0.634 30.990 30.300 0.092 0.000 0.993 47 R HN 0.167 nan 8.270 nan 0.000 0.459 48 Q N 2.002 121.872 119.800 0.117 0.000 2.466 48 Q HA 0.238 4.578 4.340 0.000 0.000 0.242 48 Q C -1.068 174.985 176.000 0.089 0.000 1.046 48 Q CA -0.456 55.418 55.803 0.117 0.000 0.841 48 Q CB 1.701 30.524 28.738 0.142 0.000 1.193 48 Q HN 0.310 nan 8.270 nan 0.000 0.508 49 V N 2.554 122.535 119.914 0.111 0.000 2.383 49 V HA 0.206 4.326 4.120 0.000 0.000 0.275 49 V C 0.216 176.367 176.094 0.096 0.000 1.036 49 V CA -0.742 61.642 62.300 0.139 0.000 0.889 49 V CB 1.168 33.126 31.823 0.225 0.000 0.985 49 V HN 0.819 nan 8.190 nan 0.000 0.459 50 c N 4.692 123.341 118.600 0.082 0.000 2.536 50 c HA 0.806 5.376 4.570 0.000 0.000 0.396 50 c C 0.756 174.947 174.090 0.167 0.000 1.279 50 c CA -0.257 56.107 56.329 0.059 0.000 2.148 50 c CB -0.113 42.440 42.510 0.071 0.000 2.584 50 c HN 1.049 nan 8.230 nan 0.000 0.579 51 A N 2.706 125.551 122.820 0.043 0.000 2.572 51 A HA 0.638 4.958 4.320 0.000 0.000 0.295 51 A C -0.734 176.515 177.584 -0.558 0.000 1.072 51 A CA -0.482 51.501 52.037 -0.091 0.000 0.691 51 A CB 0.805 19.729 19.000 -0.127 0.000 1.291 51 A HN 0.772 nan 8.150 nan 0.000 0.404 52 N N 1.474 119.630 118.700 -0.908 0.000 2.420 52 N HA 0.251 4.991 4.740 0.000 0.000 0.262 52 N C -1.936 173.142 175.510 -0.721 0.000 1.144 52 N CA -1.786 50.478 53.050 -1.309 0.000 0.952 52 N CB 1.182 39.063 38.487 -1.010 0.000 1.081 52 N HN 0.176 nan 8.380 nan 0.000 0.480 53 P HA -0.074 nan 4.420 nan 0.000 0.221 53 P C 0.170 177.310 177.300 -0.268 0.000 1.145 53 P CA 1.252 64.167 63.100 -0.308 0.000 0.795 53 P CB 0.357 31.999 31.700 -0.098 0.000 0.775 54 E N -1.218 118.814 120.200 -0.279 0.000 2.472 54 E HA 0.049 4.399 4.350 0.000 0.000 0.196 54 E C 0.388 176.865 176.600 -0.206 0.000 1.033 54 E CA -0.025 56.260 56.400 -0.192 0.000 0.886 54 E CB 0.051 29.670 29.700 -0.134 0.000 0.944 54 E HN 0.284 nan 8.360 nan 0.000 0.492 55 K N 1.494 121.710 120.400 -0.306 0.000 2.350 55 K HA 0.050 4.370 4.320 0.000 0.000 0.279 55 K C 0.987 177.407 176.600 -0.300 0.000 1.027 55 K CA 0.002 56.115 56.287 -0.290 0.000 0.969 55 K CB 0.901 33.159 32.500 -0.402 0.000 0.954 55 K HN -0.122 nan 8.250 nan 0.000 0.474 56 K N 3.825 124.138 120.400 -0.144 0.000 2.063 56 K HA -0.147 4.173 4.320 0.000 0.000 0.208 56 K C 1.738 178.286 176.600 -0.087 0.000 1.048 56 K CA 1.603 57.839 56.287 -0.086 0.000 0.928 56 K CB -0.034 32.462 32.500 -0.008 0.000 0.713 56 K HN 0.815 nan 8.250 nan 0.000 0.442 57 W N 0.606 121.802 121.300 -0.172 0.000 2.374 57 W HA -0.125 4.535 4.660 0.000 0.000 0.288 57 W C 1.290 177.578 176.519 -0.385 0.000 1.218 57 W CA 0.441 57.603 57.345 -0.305 0.000 1.245 57 W CB -0.904 28.303 29.460 -0.421 0.000 1.126 57 W HN -0.152 nan 8.180 nan 0.000 0.545 58 V N 2.461 121.750 119.914 -1.042 0.000 2.307 58 V HA -0.279 3.841 4.120 0.000 0.000 0.245 58 V C 2.892 178.783 176.094 -0.338 0.000 1.045 58 V CA 2.366 64.140 62.300 -0.876 0.000 1.024 58 V CB -0.936 30.286 31.823 -1.003 0.000 0.651 58 V HN 0.088 nan 8.190 nan 0.000 0.449 59 R N -0.087 120.246 120.500 -0.279 0.000 2.091 59 R HA -0.192 4.148 4.340 0.000 0.000 0.238 59 R C 2.318 178.587 176.300 -0.052 0.000 1.136 59 R CA 1.826 57.839 56.100 -0.146 0.000 0.959 59 R CB -0.328 29.905 30.300 -0.113 0.000 0.856 59 R HN 0.637 nan 8.270 nan 0.000 0.437 60 E N -0.439 119.759 120.200 -0.004 0.000 2.077 60 E HA -0.200 4.150 4.350 0.000 0.000 0.193 60 E C 1.752 178.480 176.600 0.214 0.000 0.989 60 E CA 1.157 57.619 56.400 0.104 0.000 0.800 60 E CB -0.103 29.686 29.700 0.150 0.000 0.746 60 E HN 0.335 nan 8.360 nan 0.000 0.452 61 Y N 0.607 120.904 120.300 -0.005 0.000 2.242 61 Y HA -0.112 4.438 4.550 0.000 0.000 0.291 61 Y C 2.129 178.003 175.900 -0.042 0.000 1.137 61 Y CA 0.360 58.450 58.100 -0.018 0.000 1.181 61 Y CB -0.477 37.934 38.460 -0.081 0.000 0.989 61 Y HN 0.046 nan 8.280 nan 0.000 0.527 62 I N -0.062 120.522 120.570 0.024 0.000 2.226 62 I HA -0.353 3.817 4.170 0.000 0.000 0.245 62 I C 1.981 178.050 176.117 -0.081 0.000 1.100 62 I CA 1.263 62.386 61.300 -0.294 0.000 1.374 62 I CB -0.374 37.294 38.000 -0.555 0.000 1.057 62 I HN 0.183 nan 8.210 nan 0.000 0.413 63 N N 0.783 119.475 118.700 -0.014 0.000 2.061 63 N HA -0.197 4.544 4.740 0.000 0.000 0.193 63 N C 2.074 177.610 175.510 0.043 0.000 1.030 63 N CA 1.997 55.063 53.050 0.026 0.000 0.856 63 N CB -0.624 37.881 38.487 0.030 0.000 1.023 63 N HN 0.432 nan 8.380 nan 0.000 0.424 64 S N 0.664 116.391 115.700 0.045 0.000 2.382 64 S HA -0.057 4.413 4.470 0.000 0.000 0.228 64 S C 2.099 176.725 174.600 0.044 0.000 1.027 64 S CA 0.760 58.976 58.200 0.028 0.000 0.991 64 S CB -0.658 62.533 63.200 -0.015 0.000 0.823 64 S HN 0.269 nan 8.310 nan 0.000 0.469 65 L N 0.883 122.152 121.223 0.077 0.000 2.217 65 L HA 0.061 4.401 4.340 0.000 0.000 0.211 65 L C 2.925 179.893 176.870 0.162 0.000 1.107 65 L CA 1.029 55.954 54.840 0.143 0.000 0.783 65 L CB -0.393 41.828 42.059 0.270 0.000 0.919 65 L HN 0.267 nan 8.230 nan 0.000 0.442 66 E N -0.275 120.017 120.200 0.153 0.000 2.208 66 E HA -0.107 4.243 4.350 0.000 0.000 0.193 66 E C 2.144 178.797 176.600 0.088 0.000 0.988 66 E CA 0.904 57.387 56.400 0.140 0.000 0.828 66 E CB 0.054 29.834 29.700 0.133 0.000 0.763 66 E HN 0.409 nan 8.360 nan 0.000 0.478 67 M N 0.164 119.804 119.600 0.067 0.000 2.447 67 M HA 0.033 4.513 4.480 0.000 0.000 0.264 67 M C 0.620 176.944 176.300 0.040 0.000 1.095 67 M CA 0.269 55.597 55.300 0.046 0.000 1.125 67 M CB -0.548 32.073 32.600 0.035 0.000 1.389 67 M HN -0.196 nan 8.290 nan 0.000 0.459 68 S N 0.000 115.727 115.700 0.045 0.000 2.498 68 S HA 0.000 4.470 4.470 0.000 0.000 0.327 68 S CA 0.000 58.221 58.200 0.036 0.000 1.107 68 S CB 0.000 63.222 63.200 0.037 0.000 0.593 68 S HN 0.000 nan 8.310 nan 0.000 0.517