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 3bgo_1_P DATA FIRST_RESID 9 DATA SEQUENCE EKKYIVGFKQ GFKScAKKED VISEKGGKLQ KcFKYVDAAS ATLNEKAVEE DATA SEQUENCE LKKDPSVAYV EEDKLYRALS A 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 9 E HA 0.000 nan 4.350 nan 0.000 0.000 9 E C 0.000 176.580 176.600 -0.034 0.000 0.000 9 E CA 0.000 56.366 56.400 -0.057 0.000 0.000 9 E CB 0.000 29.669 29.700 -0.052 0.000 0.000 10 K N 0.328 120.665 120.400 -0.104 0.000 2.585 10 K HA 0.246 4.851 4.320 0.474 0.000 0.210 10 K C -0.769 175.781 176.600 -0.083 0.000 1.294 10 K CA 0.031 56.334 56.287 0.027 0.000 1.025 10 K CB 1.364 33.917 32.500 0.088 0.000 1.076 10 K HN -0.121 nan 8.250 nan 0.000 0.613 11 K N 0.908 121.123 120.400 -0.308 0.000 2.211 11 K HA 0.360 4.965 4.320 0.474 0.000 0.275 11 K C -1.023 175.308 176.600 -0.448 0.000 1.024 11 K CA -0.233 55.935 56.287 -0.199 0.000 0.887 11 K CB 0.863 33.304 32.500 -0.099 0.000 1.084 11 K HN -0.114 nan 8.250 nan 0.000 0.463 12 Y N 1.035 121.362 120.300 0.047 0.000 2.609 12 Y HA 0.504 5.311 4.550 0.428 0.000 0.342 12 Y C -0.265 175.681 175.900 0.076 0.000 1.058 12 Y CA -1.125 57.009 58.100 0.057 0.000 1.055 12 Y CB 1.590 40.067 38.460 0.028 0.000 1.292 12 Y HN 0.295 nan 8.280 nan 0.000 0.476 13 I N 2.107 122.857 120.570 0.301 0.000 2.406 13 I HA 0.425 4.880 4.170 0.474 0.000 0.290 13 I C -1.192 175.028 176.117 0.170 0.000 0.999 13 I CA -0.974 60.478 61.300 0.254 0.000 1.124 13 I CB 1.617 39.837 38.000 0.367 0.000 1.289 13 I HN 0.181 nan 8.210 nan 0.000 0.441 14 V N 5.455 125.364 119.914 -0.008 0.000 2.347 14 V HA 0.488 4.893 4.120 0.474 0.000 0.280 14 V C 0.690 176.471 176.094 -0.521 0.000 1.021 14 V CA -0.493 61.627 62.300 -0.300 0.000 0.847 14 V CB 1.184 32.794 31.823 -0.355 0.000 0.990 14 V HN 0.886 nan 8.190 nan 0.000 0.444 15 G N 3.585 111.782 108.800 -1.005 0.000 2.400 15 G HA2 0.649 4.893 3.960 0.474 0.000 0.301 15 G HA3 0.649 4.893 3.960 0.474 0.000 0.301 15 G C -1.155 173.196 174.900 -0.916 0.000 1.154 15 G CA -0.255 44.157 45.100 -1.146 0.000 0.852 15 G HN 0.422 nan 8.290 nan 0.000 0.511 16 F N 0.331 120.103 119.950 -0.297 0.000 2.546 16 F HA 0.444 5.247 4.527 0.460 0.000 0.320 16 F C 0.917 176.696 175.800 -0.035 0.000 1.076 16 F CA -0.886 57.002 58.000 -0.185 0.000 0.928 16 F CB 2.265 41.201 39.000 -0.108 0.000 1.189 16 F HN 0.238 nan 8.300 nan 0.000 0.465 17 K N 0.992 121.498 120.400 0.176 0.000 2.136 17 K HA 0.141 4.746 4.320 0.474 0.000 0.237 17 K C -0.038 176.765 176.600 0.339 0.000 1.048 17 K CA -0.727 55.688 56.287 0.214 0.000 0.880 17 K CB 0.360 32.962 32.500 0.170 0.000 1.105 17 K HN 0.709 nan 8.250 nan 0.000 0.507 18 Q N -0.430 119.513 119.800 0.239 0.000 2.395 18 Q HA 0.147 4.772 4.340 0.474 0.000 0.271 18 Q C 0.413 176.504 176.000 0.153 0.000 1.026 18 Q CA 0.482 56.392 55.803 0.178 0.000 0.900 18 Q CB 0.361 29.157 28.738 0.097 0.000 1.266 18 Q HN 0.821 nan 8.270 nan 0.000 0.430 19 G N 1.758 110.549 108.800 -0.014 0.000 2.144 19 G HA2 -0.235 4.010 3.960 0.474 0.000 0.218 19 G HA3 -0.235 4.010 3.960 0.474 0.000 0.218 19 G C -0.264 174.193 174.900 -0.738 0.000 0.988 19 G CA -0.006 44.897 45.100 -0.327 0.000 0.659 19 G HN 0.576 nan 8.290 nan 0.000 0.522 20 F N 0.244 120.157 119.950 -0.063 0.000 2.818 20 F HA 0.431 5.246 4.527 0.481 0.000 0.369 20 F C 1.594 177.251 175.800 -0.238 0.000 1.327 20 F CA -0.517 57.370 58.000 -0.189 0.000 1.211 20 F CB 0.776 39.598 39.000 -0.297 0.000 1.036 20 F HN 0.034 nan 8.300 nan 0.000 0.510 21 K N 0.878 121.231 120.400 -0.078 0.000 2.057 21 K HA -0.061 4.544 4.320 0.474 0.000 0.206 21 K C 1.145 177.690 176.600 -0.092 0.000 1.050 21 K CA 0.905 57.156 56.287 -0.061 0.000 0.935 21 K CB -0.050 32.423 32.500 -0.044 0.000 0.715 21 K HN 0.433 nan 8.250 nan 0.000 0.439 22 S N -0.383 115.254 115.700 -0.105 0.000 2.585 22 S HA -0.024 4.730 4.470 0.474 0.000 0.273 22 S C 1.429 175.953 174.600 -0.126 0.000 1.339 22 S CA -0.366 57.774 58.200 -0.099 0.000 1.028 22 S CB 1.338 64.486 63.200 -0.086 0.000 0.906 22 S HN 0.351 nan 8.310 nan 0.000 0.528 23 c N 2.584 121.117 118.600 -0.111 0.000 2.425 23 c HA -0.000 4.854 4.570 0.474 0.000 0.277 23 c C 2.995 177.018 174.090 -0.111 0.000 1.280 23 c CA 1.268 57.524 56.329 -0.122 0.000 1.744 23 c CB -2.053 40.401 42.510 -0.093 0.000 1.989 23 c HN 1.016 nan 8.230 nan 0.000 0.491 24 A N 0.273 123.044 122.820 -0.082 0.000 1.908 24 A HA -0.227 4.378 4.320 0.474 0.000 0.218 24 A C 2.217 179.766 177.584 -0.058 0.000 1.181 24 A CA 2.040 54.041 52.037 -0.060 0.000 0.627 24 A CB -0.586 18.386 19.000 -0.046 0.000 0.818 24 A HN 0.773 nan 8.150 nan 0.000 0.445 25 K N -0.280 120.078 120.400 -0.070 0.000 2.057 25 K HA -0.114 4.490 4.320 0.474 0.000 0.206 25 K C 2.104 178.664 176.600 -0.068 0.000 1.050 25 K CA 1.546 57.823 56.287 -0.017 0.000 0.935 25 K CB -0.166 32.327 32.500 -0.012 0.000 0.715 25 K HN 0.447 nan 8.250 nan 0.000 0.439 26 K N 0.967 121.182 120.400 -0.308 0.000 2.026 26 K HA -0.212 4.392 4.320 0.474 0.000 0.208 26 K C 2.204 178.729 176.600 -0.124 0.000 1.048 26 K CA 1.525 57.453 56.287 -0.598 0.000 0.929 26 K CB -0.076 32.008 32.500 -0.694 0.000 0.713 26 K HN 0.221 nan 8.250 nan 0.000 0.439 27 E N 1.101 121.250 120.200 -0.085 0.000 2.110 27 E HA -0.221 4.414 4.350 0.474 0.000 0.193 27 E C 1.370 177.973 176.600 0.006 0.000 0.988 27 E CA 1.446 57.832 56.400 -0.023 0.000 0.804 27 E CB 0.119 29.798 29.700 -0.036 0.000 0.745 27 E HN 0.180 nan 8.360 nan 0.000 0.458 28 D N -0.100 120.303 120.400 0.005 0.000 2.144 28 D HA -0.134 4.790 4.640 0.474 0.000 0.199 28 D C 2.024 178.348 176.300 0.041 0.000 0.984 28 D CA 0.920 54.934 54.000 0.024 0.000 0.834 28 D CB -0.102 40.716 40.800 0.030 0.000 0.955 28 D HN 0.116 nan 8.370 nan 0.000 0.465 29 V N 1.033 120.987 119.914 0.067 0.000 2.358 29 V HA -0.193 4.211 4.120 0.474 0.000 0.246 29 V C 2.489 178.611 176.094 0.046 0.000 1.047 29 V CA 1.078 63.421 62.300 0.072 0.000 1.035 29 V CB -0.287 31.619 31.823 0.139 0.000 0.658 29 V HN 0.178 nan 8.190 nan 0.000 0.452 30 I N -0.350 120.265 120.570 0.075 0.000 2.315 30 I HA -0.197 4.258 4.170 0.474 0.000 0.248 30 I C 2.677 178.797 176.117 0.005 0.000 1.117 30 I CA 1.594 62.912 61.300 0.030 0.000 1.404 30 I CB -0.361 37.671 38.000 0.054 0.000 1.071 30 I HN 0.271 nan 8.210 nan 0.000 0.419 31 S N 0.740 116.448 115.700 0.012 0.000 2.368 31 S HA -0.227 4.528 4.470 0.474 0.000 0.224 31 S C 1.993 176.593 174.600 -0.000 0.000 1.029 31 S CA 1.737 59.940 58.200 0.004 0.000 0.988 31 S CB -0.282 62.921 63.200 0.005 0.000 0.838 31 S HN 0.623 nan 8.310 nan 0.000 0.462 32 E N -0.024 120.178 120.200 0.003 0.000 2.204 32 E HA -0.146 4.488 4.350 0.474 0.000 0.195 32 E C 1.137 177.730 176.600 -0.012 0.000 0.990 32 E CA 0.962 57.362 56.400 -0.001 0.000 0.821 32 E CB -0.128 29.576 29.700 0.006 0.000 0.750 32 E HN 0.258 nan 8.360 nan 0.000 0.477 33 K N 0.065 120.453 120.400 -0.021 0.000 2.417 33 K HA 0.135 4.740 4.320 0.474 0.000 0.196 33 K C 1.055 177.635 176.600 -0.033 0.000 1.023 33 K CA 0.626 56.892 56.287 -0.035 0.000 1.122 33 K CB 0.697 33.162 32.500 -0.058 0.000 0.850 33 K HN 0.388 nan 8.250 nan 0.000 0.521 34 G N 0.827 109.615 108.800 -0.021 0.000 2.141 34 G HA2 -0.223 4.022 3.960 0.474 0.000 0.242 34 G HA3 -0.223 4.022 3.960 0.474 0.000 0.242 34 G C 0.456 175.348 174.900 -0.014 0.000 0.982 34 G CA 0.038 45.129 45.100 -0.015 0.000 0.662 34 G HN 0.549 nan 8.290 nan 0.000 0.527 35 G N -0.595 108.195 108.800 -0.016 0.000 2.502 35 G HA2 0.618 4.862 3.960 0.474 0.000 0.305 35 G HA3 0.618 4.862 3.960 0.474 0.000 0.305 35 G C -0.210 174.692 174.900 0.004 0.000 1.190 35 G CA -0.718 44.377 45.100 -0.008 0.000 0.933 35 G HN 0.392 nan 8.290 nan 0.000 0.503 36 K N 0.859 121.268 120.400 0.015 0.000 2.425 36 K HA 0.278 4.882 4.320 0.474 0.000 0.259 36 K C -0.809 175.800 176.600 0.015 0.000 0.978 36 K CA -0.772 55.523 56.287 0.014 0.000 0.883 36 K CB 2.231 34.742 32.500 0.018 0.000 1.110 36 K HN 0.301 nan 8.250 nan 0.000 0.436 37 L N 2.844 124.070 121.223 0.005 0.000 2.525 37 L HA -0.109 4.516 4.340 0.474 0.000 0.278 37 L C 0.836 177.700 176.870 -0.009 0.000 1.218 37 L CA 1.065 55.901 54.840 -0.006 0.000 0.878 37 L CB 0.546 42.594 42.059 -0.018 0.000 1.127 37 L HN 0.620 nan 8.230 nan 0.000 0.492 38 Q N 2.949 122.737 119.800 -0.019 0.000 2.514 38 Q HA 0.232 4.857 4.340 0.474 0.000 0.208 38 Q C -0.060 175.919 176.000 -0.036 0.000 0.938 38 Q CA 0.637 56.431 55.803 -0.014 0.000 0.892 38 Q CB 0.227 28.968 28.738 0.005 0.000 1.050 38 Q HN 0.621 nan 8.270 nan 0.000 0.595 39 K N -0.218 120.128 120.400 -0.090 0.000 2.525 39 K HA 0.380 4.984 4.320 0.474 0.000 0.254 39 K C -1.764 174.660 176.600 -0.293 0.000 0.934 39 K CA -0.243 55.969 56.287 -0.126 0.000 0.802 39 K CB 1.809 34.280 32.500 -0.048 0.000 1.295 39 K HN 0.062 nan 8.250 nan 0.000 0.433 40 c N 4.622 123.089 118.600 -0.221 0.000 2.307 40 c HA 0.555 5.409 4.570 0.474 0.000 0.340 40 c C -0.329 173.654 174.090 -0.179 0.000 1.275 40 c CA -0.863 55.303 56.329 -0.272 0.000 1.811 40 c CB -1.049 41.367 42.510 -0.156 0.000 2.372 40 c HN 0.619 nan 8.230 nan 0.000 0.531 41 F N 2.055 122.014 119.950 0.016 0.000 2.444 41 F HA 0.236 4.905 4.527 0.238 0.000 0.331 41 F C 1.504 177.263 175.800 -0.069 0.000 1.167 41 F CA -0.384 57.616 58.000 0.000 0.000 1.262 41 F CB 0.425 39.459 39.000 0.056 0.000 1.196 41 F HN 0.598 nan 8.300 nan 0.000 0.583 42 K N 0.744 121.176 120.400 0.053 0.000 2.128 42 K HA -0.030 4.574 4.320 0.474 0.000 0.202 42 K C 1.088 177.467 176.600 -0.369 0.000 1.050 42 K CA 1.230 57.341 56.287 -0.294 0.000 0.966 42 K CB 0.012 32.101 32.500 -0.686 0.000 0.759 42 K HN 0.544 nan 8.250 nan 0.000 0.454 43 Y N 0.560 120.926 120.300 0.109 0.000 2.506 43 Y HA 0.115 4.945 4.550 0.467 0.000 0.287 43 Y C 0.986 176.949 175.900 0.105 0.000 1.147 43 Y CA -0.528 57.618 58.100 0.078 0.000 1.241 43 Y CB -0.018 38.466 38.460 0.040 0.000 1.279 43 Y HN -0.342 nan 8.280 nan 0.000 0.527 44 V N 3.098 123.183 119.914 0.284 0.000 2.585 44 V HA -0.062 4.343 4.120 0.474 0.000 0.296 44 V C -0.250 176.033 176.094 0.316 0.000 1.035 44 V CA -0.169 62.288 62.300 0.261 0.000 1.084 44 V CB 0.355 32.286 31.823 0.182 0.000 0.953 44 V HN 0.219 nan 8.190 nan 0.000 0.483 45 D N 4.722 125.289 120.400 0.279 0.000 2.688 45 D HA 0.531 5.455 4.640 0.474 0.000 0.228 45 D C 0.245 176.753 176.300 0.347 0.000 1.116 45 D CA 0.574 54.735 54.000 0.269 0.000 1.023 45 D CB 0.445 41.388 40.800 0.238 0.000 1.100 45 D HN 0.765 nan 8.370 nan 0.000 0.487 46 A N 0.042 123.099 122.820 0.395 0.000 2.564 46 A HA 0.857 5.462 4.320 0.474 0.000 0.291 46 A C -1.635 175.973 177.584 0.040 0.000 1.102 46 A CA -0.590 51.672 52.037 0.376 0.000 0.660 46 A CB 1.421 20.694 19.000 0.454 0.000 1.283 46 A HN 0.264 nan 8.150 nan 0.000 0.430 47 A N 0.184 122.936 122.820 -0.115 0.000 2.520 47 A HA 0.791 5.396 4.320 0.474 0.000 0.298 47 A C -0.101 177.310 177.584 -0.288 0.000 1.051 47 A CA 0.245 52.023 52.037 -0.431 0.000 0.690 47 A CB 1.060 19.995 19.000 -0.108 0.000 1.281 47 A HN 2.271 nan 8.150 nan 0.000 0.402 48 S N 0.751 116.232 115.700 -0.365 0.000 2.601 48 S HA 0.840 5.595 4.470 0.474 0.000 0.271 48 S C 0.098 174.685 174.600 -0.022 0.000 1.305 48 S CA 0.155 58.313 58.200 -0.070 0.000 1.022 48 S CB 1.431 64.635 63.200 0.007 0.000 0.940 48 S HN 2.344 nan 8.310 nan 0.000 0.525 49 A N 1.466 124.318 122.820 0.053 0.000 2.604 49 A HA 0.730 5.335 4.320 0.474 0.000 0.295 49 A C -0.223 177.432 177.584 0.118 0.000 1.067 49 A CA -0.691 51.383 52.037 0.062 0.000 0.683 49 A CB 0.995 20.024 19.000 0.050 0.000 1.281 49 A HN 1.334 nan 8.150 nan 0.000 0.407 50 T N 0.033 114.644 114.554 0.094 0.000 2.795 50 T HA 0.742 5.377 4.350 0.474 0.000 0.282 50 T C -0.520 174.253 174.700 0.122 0.000 0.980 50 T CA -0.471 61.706 62.100 0.128 0.000 1.012 50 T CB 0.355 69.270 68.868 0.078 0.000 0.936 50 T HN 0.642 nan 8.240 nan 0.000 0.457 51 L N 3.271 124.610 121.223 0.193 0.000 2.436 51 L HA 0.488 5.112 4.340 0.474 0.000 0.268 51 L C -0.231 176.696 176.870 0.096 0.000 0.974 51 L CA -1.299 53.586 54.840 0.075 0.000 0.826 51 L CB 2.070 44.063 42.059 -0.110 0.000 1.291 51 L HN 0.806 nan 8.230 nan 0.000 0.406 52 N N 0.495 119.213 118.700 0.030 0.000 2.379 52 N HA 0.112 5.137 4.740 0.474 0.000 0.260 52 N C 0.406 175.909 175.510 -0.013 0.000 1.254 52 N CA -0.504 52.566 53.050 0.032 0.000 0.958 52 N CB 0.576 39.074 38.487 0.018 0.000 1.208 52 N HN 0.576 nan 8.380 nan 0.000 0.532 53 E N -0.698 119.504 120.200 0.002 0.000 2.153 53 E HA -0.213 4.422 4.350 0.474 0.000 0.194 53 E C 1.338 177.904 176.600 -0.055 0.000 0.988 53 E CA 0.930 57.316 56.400 -0.024 0.000 0.811 53 E CB -0.057 29.648 29.700 0.007 0.000 0.746 53 E HN 0.692 nan 8.360 nan 0.000 0.466 54 K N 0.967 121.342 120.400 -0.042 0.000 2.057 54 K HA -0.120 4.485 4.320 0.474 0.000 0.206 54 K C 2.115 178.673 176.600 -0.070 0.000 1.050 54 K CA 1.146 57.405 56.287 -0.047 0.000 0.935 54 K CB -0.070 32.412 32.500 -0.031 0.000 0.715 54 K HN 0.084 nan 8.250 nan 0.000 0.439 55 A N 0.629 123.401 122.820 -0.080 0.000 1.898 55 A HA -0.086 4.519 4.320 0.474 0.000 0.216 55 A C 2.214 179.699 177.584 -0.164 0.000 1.181 55 A CA 1.510 53.485 52.037 -0.103 0.000 0.620 55 A CB -0.599 18.349 19.000 -0.087 0.000 0.819 55 A HN 0.165 nan 8.150 nan 0.000 0.442 56 V N 0.202 119.979 119.914 -0.228 0.000 2.255 56 V HA -0.310 4.094 4.120 0.474 0.000 0.247 56 V C 2.424 178.398 176.094 -0.200 0.000 1.051 56 V CA 2.413 64.521 62.300 -0.321 0.000 1.018 56 V CB -0.963 30.590 31.823 -0.449 0.000 0.641 56 V HN 0.651 nan 8.190 nan 0.000 0.445 57 E N -0.224 119.895 120.200 -0.136 0.000 2.058 57 E HA -0.263 4.372 4.350 0.474 0.000 0.194 57 E C 2.297 178.842 176.600 -0.091 0.000 0.997 57 E CA 1.653 57.997 56.400 -0.094 0.000 0.801 57 E CB -0.177 29.484 29.700 -0.065 0.000 0.746 57 E HN 0.667 nan 8.360 nan 0.000 0.450 58 E N 0.421 120.566 120.200 -0.092 0.000 2.072 58 E HA -0.150 4.484 4.350 0.474 0.000 0.191 58 E C 2.254 178.792 176.600 -0.104 0.000 0.985 58 E CA 0.607 56.958 56.400 -0.082 0.000 0.801 58 E CB -0.010 29.647 29.700 -0.070 0.000 0.750 58 E HN 0.227 nan 8.360 nan 0.000 0.452 59 L N 0.957 122.097 121.223 -0.138 0.000 2.056 59 L HA -0.189 4.435 4.340 0.474 0.000 0.207 59 L C 2.417 179.177 176.870 -0.183 0.000 1.078 59 L CA 1.199 55.932 54.840 -0.178 0.000 0.749 59 L CB -0.231 41.695 42.059 -0.221 0.000 0.901 59 L HN 0.011 nan 8.230 nan 0.000 0.433 60 K N 0.151 120.456 120.400 -0.157 0.000 2.113 60 K HA -0.223 4.382 4.320 0.474 0.000 0.208 60 K C 1.897 178.439 176.600 -0.098 0.000 1.047 60 K CA 1.480 57.694 56.287 -0.122 0.000 0.928 60 K CB -0.071 32.374 32.500 -0.090 0.000 0.716 60 K HN 0.256 nan 8.250 nan 0.000 0.446 61 K N 0.612 120.960 120.400 -0.087 0.000 2.426 61 K HA -0.007 4.598 4.320 0.474 0.000 0.193 61 K C 0.238 176.797 176.600 -0.068 0.000 1.028 61 K CA 0.027 56.276 56.287 -0.064 0.000 1.047 61 K CB 0.240 32.710 32.500 -0.050 0.000 0.821 61 K HN 0.129 nan 8.250 nan 0.000 0.513 62 D N 1.153 121.495 120.400 -0.097 0.000 2.312 62 D HA 0.042 4.967 4.640 0.474 0.000 0.252 62 D C -1.973 174.267 176.300 -0.100 0.000 1.150 62 D CA -2.007 51.935 54.000 -0.096 0.000 0.870 62 D CB 1.623 42.348 40.800 -0.125 0.000 1.153 62 D HN -0.145 nan 8.370 nan 0.000 0.457 63 P HA -0.106 nan 4.420 nan 0.000 0.218 63 P C 1.115 178.389 177.300 -0.043 0.000 1.146 63 P CA 0.840 63.924 63.100 -0.027 0.000 0.813 63 P CB 0.290 32.000 31.700 0.017 0.000 0.778 64 S N -1.362 114.260 115.700 -0.131 0.000 2.474 64 S HA -0.014 4.741 4.470 0.474 0.000 0.235 64 S C 0.939 175.317 174.600 -0.369 0.000 0.997 64 S CA 0.537 58.515 58.200 -0.370 0.000 0.949 64 S CB -0.405 62.293 63.200 -0.837 0.000 0.766 64 S HN -0.028 nan 8.310 nan 0.000 0.517 65 V N 1.281 120.994 119.914 -0.335 0.000 2.427 65 V HA 0.544 4.948 4.120 0.474 0.000 0.286 65 V C 0.884 176.801 176.094 -0.294 0.000 1.034 65 V CA -0.345 61.672 62.300 -0.471 0.000 0.893 65 V CB 1.283 32.815 31.823 -0.485 0.000 0.982 65 V HN 0.269 nan 8.190 nan 0.000 0.452 66 A N 4.837 127.454 122.820 -0.338 0.000 1.943 66 A HA 0.335 4.940 4.320 0.474 0.000 0.213 66 A C 0.494 178.059 177.584 -0.030 0.000 1.181 66 A CA 1.130 53.084 52.037 -0.139 0.000 0.653 66 A CB 0.132 19.090 19.000 -0.071 0.000 0.833 66 A HN 1.094 nan 8.150 nan 0.000 0.451 67 Y N -4.742 115.483 120.300 -0.126 0.000 2.641 67 Y HA 0.624 5.360 4.550 0.311 0.000 0.333 67 Y C -1.373 174.455 175.900 -0.119 0.000 1.174 67 Y CA -1.847 56.200 58.100 -0.088 0.000 1.057 67 Y CB 0.777 39.220 38.460 -0.028 0.000 1.322 67 Y HN -0.094 nan 8.280 nan 0.000 0.457 68 V N 2.268 122.255 119.914 0.121 0.000 2.483 68 V HA 0.566 4.971 4.120 0.474 0.000 0.297 68 V C -0.793 175.444 176.094 0.239 0.000 1.027 68 V CA -0.632 61.718 62.300 0.082 0.000 0.855 68 V CB 1.381 33.138 31.823 -0.109 0.000 0.995 68 V HN 0.873 nan 8.190 nan 0.000 0.424 69 E N 2.802 123.212 120.200 0.349 0.000 2.369 69 E HA 0.619 5.254 4.350 0.474 0.000 0.270 69 E C -0.977 175.819 176.600 0.327 0.000 0.909 69 E CA -1.025 55.554 56.400 0.298 0.000 0.775 69 E CB 2.339 32.157 29.700 0.196 0.000 1.270 69 E HN 0.570 nan 8.360 nan 0.000 0.445 70 E N 0.683 120.991 120.200 0.181 0.000 2.415 70 E HA -0.028 4.607 4.350 0.474 0.000 0.262 70 E C -0.729 175.879 176.600 0.014 0.000 1.038 70 E CA 0.057 56.434 56.400 -0.039 0.000 0.921 70 E CB 0.544 30.182 29.700 -0.102 0.000 0.950 70 E HN 0.368 nan 8.360 nan 0.000 0.438 71 D N 3.216 123.583 120.400 -0.056 0.000 2.563 71 D HA 0.021 4.946 4.640 0.474 0.000 0.222 71 D C -0.564 175.763 176.300 0.045 0.000 1.145 71 D CA -0.260 53.771 54.000 0.051 0.000 1.001 71 D CB -0.157 40.674 40.800 0.051 0.000 1.049 71 D HN 0.231 nan 8.370 nan 0.000 0.515 72 K N 1.144 121.596 120.400 0.086 0.000 2.107 72 K HA 0.392 4.997 4.320 0.474 0.000 0.251 72 K C 0.039 176.691 176.600 0.085 0.000 1.012 72 K CA -0.780 55.521 56.287 0.023 0.000 0.920 72 K CB 1.196 33.664 32.500 -0.053 0.000 1.033 72 K HN 0.131 nan 8.250 nan 0.000 0.478 73 L N 1.871 123.083 121.223 -0.018 0.000 2.350 73 L HA 0.310 4.935 4.340 0.474 0.000 0.275 73 L C -0.711 176.106 176.870 -0.089 0.000 1.099 73 L CA -0.781 54.080 54.840 0.035 0.000 0.808 73 L CB 0.130 42.187 42.059 -0.003 0.000 1.149 73 L HN 0.552 nan 8.230 nan 0.000 0.442 74 Y N 1.512 121.809 120.300 -0.006 0.000 2.524 74 Y HA 0.658 5.484 4.550 0.460 0.000 0.344 74 Y C -0.122 175.775 175.900 -0.005 0.000 1.012 74 Y CA -0.919 57.177 58.100 -0.007 0.000 1.068 74 Y CB 1.939 40.395 38.460 -0.007 0.000 1.249 74 Y HN 0.429 nan 8.280 nan 0.000 0.468 75 R N 0.658 121.235 120.500 0.128 0.000 2.725 75 R HA 0.767 5.391 4.340 0.474 0.000 0.277 75 R C -1.073 175.263 176.300 0.059 0.000 0.987 75 R CA -1.370 54.770 56.100 0.066 0.000 0.901 75 R CB 2.058 32.372 30.300 0.023 0.000 1.207 75 R HN 0.795 nan 8.270 nan 0.000 0.463 76 A N 2.602 125.447 122.820 0.041 0.000 2.546 76 A HA 0.101 4.706 4.320 0.474 0.000 0.243 76 A C 0.370 177.968 177.584 0.024 0.000 1.063 76 A CA 0.111 52.166 52.037 0.031 0.000 0.757 76 A CB -0.096 18.917 19.000 0.022 0.000 0.991 76 A HN 0.668 nan 8.150 nan 0.000 0.503 77 L N 3.048 124.284 121.223 0.023 0.000 2.934 77 L HA 0.232 4.856 4.340 0.474 0.000 0.233 77 L C 0.716 177.592 176.870 0.011 0.000 1.358 77 L CA 0.130 54.980 54.840 0.017 0.000 1.233 77 L CB -0.476 41.594 42.059 0.019 0.000 1.594 77 L HN 0.636 nan 8.230 nan 0.000 0.439 78 S N 0.008 115.714 115.700 0.010 0.000 2.549 78 S HA 0.889 5.643 4.470 0.474 0.000 0.280 78 S C -0.574 174.029 174.600 0.005 0.000 1.109 78 S CA -0.279 57.925 58.200 0.007 0.000 0.905 78 S CB 1.809 65.013 63.200 0.008 0.000 1.081 78 S HN 0.307 nan 8.310 nan 0.000 0.477 79 A N 0.000 122.822 122.820 0.004 0.000 0.000 79 A HA 0.000 4.605 4.320 0.474 0.000 0.000 79 A CA 0.000 52.039 52.037 0.003 0.000 0.000 79 A CB 0.000 19.001 19.000 0.001 0.000 0.000 79 A HN 0.000 nan 8.150 nan 0.000 0.000