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 1u4r_1_B DATA FIRST_RESID 1 DATA SEQUENCE SPYSSDTTPc cFAYIARPLP RAHIKEYFYT SGKcSNPAVV FVTAANAQVc DATA SEQUENCE ANPEKKWVRE YINSLEMS 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.619 174.600 0.031 0.000 1.055 1 S CA 0.000 58.223 58.200 0.038 0.000 1.107 1 S CB 0.000 63.226 63.200 0.044 0.000 0.593 2 P HA 0.106 nan 4.420 nan 0.000 0.223 2 P C -0.526 176.690 177.300 -0.141 0.000 1.151 2 P CA 1.060 64.155 63.100 -0.009 0.000 0.787 2 P CB -0.071 31.685 31.700 0.093 0.000 0.788 3 Y N -0.031 120.267 120.300 -0.003 0.000 2.462 3 Y HA 0.331 4.913 4.550 0.053 0.000 0.346 3 Y C 0.662 176.559 175.900 -0.005 0.000 0.976 3 Y CA -0.876 57.222 58.100 -0.004 0.000 1.044 3 Y CB 1.935 40.393 38.460 -0.002 0.000 1.230 3 Y HN -0.161 nan 8.280 nan 0.000 0.455 4 S N 0.428 116.206 115.700 0.130 0.000 2.654 4 S HA 0.576 5.081 4.470 0.057 0.000 0.283 4 S C -0.322 174.331 174.600 0.089 0.000 1.180 4 S CA -0.976 57.269 58.200 0.075 0.000 1.021 4 S CB 1.331 64.546 63.200 0.025 0.000 1.018 4 S HN 0.525 nan 8.310 nan 0.000 0.532 5 S N 1.601 117.332 115.700 0.052 0.000 2.560 5 S HA 0.175 4.679 4.470 0.057 0.000 0.284 5 S C 0.291 174.911 174.600 0.034 0.000 1.327 5 S CA -0.101 58.123 58.200 0.040 0.000 1.055 5 S CB 0.110 63.323 63.200 0.022 0.000 0.868 5 S HN 0.898 nan 8.310 nan 0.000 0.506 6 D N -0.893 119.528 120.400 0.034 0.000 2.582 6 D HA 0.068 4.742 4.640 0.057 0.000 0.246 6 D C 0.547 176.861 176.300 0.023 0.000 1.334 6 D CA -0.343 53.675 54.000 0.029 0.000 0.805 6 D CB -0.654 40.173 40.800 0.045 0.000 1.087 6 D HN 0.507 nan 8.370 nan 0.000 0.499 7 T N -1.713 112.854 114.554 0.023 0.000 2.828 7 T HA 0.498 4.883 4.350 0.057 0.000 0.290 7 T C 0.262 174.980 174.700 0.030 0.000 1.019 7 T CA -0.175 61.943 62.100 0.030 0.000 1.031 7 T CB 1.330 70.220 68.868 0.037 0.000 1.001 7 T HN -0.035 nan 8.240 nan 0.000 0.531 8 T N 2.871 117.452 114.554 0.046 0.000 2.809 8 T HA 0.526 4.910 4.350 0.057 0.000 0.284 8 T C -2.616 172.135 174.700 0.086 0.000 0.992 8 T CA -0.928 61.201 62.100 0.050 0.000 0.957 8 T CB 1.162 70.059 68.868 0.049 0.000 0.942 8 T HN 0.535 nan 8.240 nan 0.000 0.439 9 P HA 0.477 nan 4.420 nan 0.000 0.276 9 P C -0.850 176.543 177.300 0.155 0.000 1.253 9 P CA -0.354 62.845 63.100 0.164 0.000 0.766 9 P CB 0.241 32.092 31.700 0.252 0.000 0.845 10 c N 2.552 121.229 118.600 0.129 0.000 2.913 10 c HA 0.653 5.257 4.570 0.057 0.000 0.322 10 c C -0.246 173.790 174.090 -0.089 0.000 1.292 10 c CA -0.217 56.109 56.329 -0.005 0.000 1.649 10 c CB 1.906 44.386 42.510 -0.051 0.000 2.139 10 c HN 0.548 nan 8.230 nan 0.000 0.475 11 c N 0.880 119.264 118.600 -0.361 0.000 2.441 11 c HA 0.603 5.207 4.570 0.057 0.000 0.318 11 c C -0.023 173.652 174.090 -0.692 0.000 1.222 11 c CA -0.360 55.788 56.329 -0.300 0.000 1.474 11 c CB -0.187 42.277 42.510 -0.076 0.000 2.125 11 c HN 0.907 nan 8.230 nan 0.000 0.479 12 F N 1.184 121.090 119.950 -0.074 0.000 2.729 12 F HA 0.533 5.073 4.527 0.022 0.000 0.315 12 F C 0.940 176.632 175.800 -0.181 0.000 1.102 12 F CA 0.114 58.043 58.000 -0.119 0.000 1.204 12 F CB 0.179 39.144 39.000 -0.058 0.000 1.052 12 F HN 0.677 nan 8.300 nan 0.000 0.551 13 A N -0.632 122.127 122.820 -0.102 0.000 2.566 13 A HA 0.705 5.060 4.320 0.057 0.000 0.297 13 A C -2.069 175.472 177.584 -0.070 0.000 1.059 13 A CA -0.491 51.475 52.037 -0.117 0.000 0.691 13 A CB 0.848 19.866 19.000 0.030 0.000 1.282 13 A HN 0.012 nan 8.150 nan 0.000 0.401 14 Y N 0.850 121.197 120.300 0.078 0.000 2.377 14 Y HA 0.522 5.104 4.550 0.055 0.000 0.339 14 Y C 0.544 176.517 175.900 0.120 0.000 1.011 14 Y CA -1.447 56.709 58.100 0.095 0.000 1.093 14 Y CB 1.538 40.048 38.460 0.084 0.000 1.201 14 Y HN 0.700 nan 8.280 nan 0.000 0.455 15 I N 2.891 123.657 120.570 0.327 0.000 2.668 15 I HA 0.074 4.278 4.170 0.057 0.000 0.285 15 I C 1.015 177.267 176.117 0.226 0.000 1.168 15 I CA 0.326 61.765 61.300 0.231 0.000 1.424 15 I CB 0.918 39.046 38.000 0.214 0.000 1.377 15 I HN 0.911 nan 8.210 nan 0.000 0.560 16 A N 6.856 129.753 122.820 0.127 0.000 1.855 16 A HA 0.011 4.366 4.320 0.057 0.000 0.215 16 A C 1.578 179.153 177.584 -0.015 0.000 1.191 16 A CA 1.518 53.607 52.037 0.086 0.000 0.613 16 A CB -0.556 18.473 19.000 0.049 0.000 0.829 16 A HN 0.761 nan 8.150 nan 0.000 0.442 17 R N 0.728 121.161 120.500 -0.111 0.000 2.357 17 R HA 0.530 4.904 4.340 0.057 0.000 0.296 17 R C -2.743 173.201 176.300 -0.593 0.000 1.052 17 R CA -1.800 54.134 56.100 -0.278 0.000 0.988 17 R CB -1.240 28.942 30.300 -0.197 0.000 1.025 17 R HN 0.370 nan 8.270 nan 0.000 0.469 18 P HA 0.003 nan 4.420 nan 0.000 0.265 18 P C -0.521 176.183 177.300 -0.993 0.000 1.187 18 P CA -0.414 61.556 63.100 -1.883 0.000 0.766 18 P CB 0.426 31.245 31.700 -1.468 0.000 0.820 19 L N 6.840 127.515 121.223 -0.913 0.000 2.397 19 L HA 0.281 4.656 4.340 0.057 0.000 0.271 19 L C -1.965 174.872 176.870 -0.056 0.000 1.148 19 L CA -1.862 52.831 54.840 -0.245 0.000 0.825 19 L CB -0.232 41.811 42.059 -0.028 0.000 1.117 19 L HN 0.310 nan 8.230 nan 0.000 0.456 20 P HA 0.046 nan 4.420 nan 0.000 0.259 20 P C 0.215 177.489 177.300 -0.043 0.000 1.211 20 P CA -0.013 63.065 63.100 -0.037 0.000 0.810 20 P CB 0.424 32.100 31.700 -0.040 0.000 0.815 21 R N 5.962 126.424 120.500 -0.064 0.000 2.162 21 R HA -0.283 4.091 4.340 0.057 0.000 0.245 21 R C 1.969 178.141 176.300 -0.213 0.000 1.129 21 R CA 2.656 58.573 56.100 -0.305 0.000 0.940 21 R CB -1.438 28.656 30.300 -0.344 0.000 0.875 21 R HN 0.451 nan 8.270 nan 0.000 0.437 22 A N -0.780 121.969 122.820 -0.119 0.000 1.917 22 A HA -0.221 4.133 4.320 0.057 0.000 0.219 22 A C 2.248 179.803 177.584 -0.050 0.000 1.182 22 A CA 2.303 54.295 52.037 -0.076 0.000 0.633 22 A CB -1.665 17.307 19.000 -0.048 0.000 0.819 22 A HN 0.842 nan 8.150 nan 0.000 0.448 23 H N -1.014 118.034 119.070 -0.038 0.000 2.898 23 H HA 0.549 5.139 4.556 0.057 0.000 0.291 23 H C 0.241 175.577 175.328 0.014 0.000 1.101 23 H CA 0.676 56.720 56.048 -0.007 0.000 1.210 23 H CB -1.090 28.672 29.762 -0.001 0.000 1.278 23 H HN 0.534 nan 8.280 nan 0.000 0.640 24 I N -0.103 120.469 120.570 0.004 0.000 2.465 24 I HA 0.250 4.454 4.170 0.057 0.000 0.291 24 I C 0.410 176.570 176.117 0.070 0.000 1.014 24 I CA -0.623 60.712 61.300 0.059 0.000 1.093 24 I CB 2.437 40.461 38.000 0.041 0.000 1.267 24 I HN 0.151 nan 8.210 nan 0.000 0.431 25 K N 2.769 123.233 120.400 0.106 0.000 2.262 25 K HA 0.300 4.655 4.320 0.057 0.000 0.200 25 K C 0.263 176.927 176.600 0.106 0.000 1.058 25 K CA 0.364 56.703 56.287 0.087 0.000 0.974 25 K CB 0.687 33.233 32.500 0.077 0.000 0.910 25 K HN 0.519 nan 8.250 nan 0.000 0.484 26 E N -0.919 119.372 120.200 0.151 0.000 2.425 26 E HA 0.239 4.624 4.350 0.057 0.000 0.272 26 E C -1.705 175.020 176.600 0.208 0.000 1.061 26 E CA -0.700 55.785 56.400 0.142 0.000 0.877 26 E CB 1.811 31.556 29.700 0.075 0.000 1.590 26 E HN -0.013 nan 8.360 nan 0.000 0.462 27 Y N -0.429 119.865 120.300 -0.011 0.000 2.609 27 Y HA 0.748 5.332 4.550 0.056 0.000 0.336 27 Y C -1.685 174.118 175.900 -0.162 0.000 1.129 27 Y CA -1.352 56.600 58.100 -0.247 0.000 1.040 27 Y CB 1.205 39.381 38.460 -0.474 0.000 1.310 27 Y HN 0.487 nan 8.280 nan 0.000 0.460 28 F N -0.242 119.508 119.950 -0.333 0.000 2.678 28 F HA 0.658 5.214 4.527 0.049 0.000 0.308 28 F C -2.506 173.152 175.800 -0.237 0.000 1.118 28 F CA -1.919 55.833 58.000 -0.414 0.000 0.959 28 F CB 0.759 39.610 39.000 -0.249 0.000 1.305 28 F HN 0.456 nan 8.300 nan 0.000 0.443 29 Y N 1.701 122.125 120.300 0.208 0.000 2.336 29 Y HA 0.420 5.001 4.550 0.052 0.000 0.335 29 Y C 1.098 177.128 175.900 0.217 0.000 1.046 29 Y CA -0.609 57.563 58.100 0.120 0.000 1.198 29 Y CB 0.889 39.400 38.460 0.085 0.000 1.182 29 Y HN 0.837 nan 8.280 nan 0.000 0.502 30 T N -0.550 114.181 114.554 0.295 0.000 2.906 30 T HA 0.038 4.423 4.350 0.057 0.000 0.320 30 T C 0.615 175.425 174.700 0.182 0.000 1.088 30 T CA -0.717 61.540 62.100 0.262 0.000 1.120 30 T CB 0.695 69.644 68.868 0.135 0.000 1.000 30 T HN 0.648 nan 8.240 nan 0.000 0.550 31 S N 0.848 116.629 115.700 0.136 0.000 2.558 31 S HA 0.260 4.765 4.470 0.057 0.000 0.288 31 S C 1.779 176.407 174.600 0.047 0.000 1.318 31 S CA -0.191 58.056 58.200 0.077 0.000 1.056 31 S CB -0.107 63.125 63.200 0.054 0.000 0.853 31 S HN 0.999 nan 8.310 nan 0.000 0.505 32 G N 3.741 112.559 108.800 0.031 0.000 2.535 32 G HA2 -0.130 3.865 3.960 0.057 0.000 0.218 32 G HA3 -0.130 3.865 3.960 0.057 0.000 0.218 32 G C 1.274 176.180 174.900 0.011 0.000 1.122 32 G CA 0.409 45.516 45.100 0.012 0.000 0.769 32 G HN 0.808 nan 8.290 nan 0.000 0.549 33 K N -0.593 119.818 120.400 0.018 0.000 2.228 33 K HA 0.064 4.419 4.320 0.057 0.000 0.202 33 K C 1.027 177.638 176.600 0.019 0.000 1.051 33 K CA -0.124 56.175 56.287 0.020 0.000 0.960 33 K CB -0.068 32.447 32.500 0.025 0.000 0.743 33 K HN 0.247 nan 8.250 nan 0.000 0.458 34 c N 1.484 120.090 118.600 0.011 0.000 2.727 34 c HA -0.024 4.580 4.570 0.057 0.000 0.401 34 c C 2.334 176.401 174.090 -0.039 0.000 1.294 34 c CA -0.188 56.129 56.329 -0.021 0.000 2.134 34 c CB 0.926 43.403 42.510 -0.055 0.000 2.724 34 c HN 0.534 nan 8.230 nan 0.000 0.677 35 S N 1.198 116.853 115.700 -0.075 0.000 2.436 35 S HA -0.030 4.474 4.470 0.057 0.000 0.228 35 S C 0.288 174.841 174.600 -0.078 0.000 1.014 35 S CA 0.767 58.937 58.200 -0.050 0.000 0.950 35 S CB -0.245 62.956 63.200 0.001 0.000 0.784 35 S HN 0.821 nan 8.310 nan 0.000 0.504 36 N N 2.862 121.475 118.700 -0.146 0.000 2.407 36 N HA 0.370 5.144 4.740 0.057 0.000 0.277 36 N C -3.154 172.345 175.510 -0.019 0.000 0.995 36 N CA -1.622 51.375 53.050 -0.089 0.000 0.903 36 N CB 1.690 40.076 38.487 -0.169 0.000 1.218 36 N HN 0.203 nan 8.380 nan 0.000 0.487 37 P HA 0.156 nan 4.420 nan 0.000 0.256 37 P C -0.732 176.609 177.300 0.067 0.000 1.688 37 P CA -0.056 63.058 63.100 0.024 0.000 1.162 37 P CB -0.106 31.587 31.700 -0.012 0.000 1.870 38 A N 3.172 126.051 122.820 0.099 0.000 2.261 38 A HA 0.671 5.026 4.320 0.057 0.000 0.323 38 A C -0.324 177.283 177.584 0.038 0.000 1.107 38 A CA -0.617 51.488 52.037 0.113 0.000 0.883 38 A CB 1.137 20.300 19.000 0.273 0.000 1.251 38 A HN 0.251 nan 8.150 nan 0.000 0.502 39 V N -0.116 119.737 119.914 -0.102 0.000 2.581 39 V HA 0.553 4.707 4.120 0.057 0.000 0.303 39 V C -0.707 175.147 176.094 -0.400 0.000 1.041 39 V CA -0.403 61.736 62.300 -0.268 0.000 0.907 39 V CB 1.676 33.245 31.823 -0.424 0.000 0.994 39 V HN 0.609 nan 8.190 nan 0.000 0.442 40 V N 4.403 123.916 119.914 -0.668 0.000 2.483 40 V HA 0.505 4.659 4.120 0.057 0.000 0.297 40 V C -1.007 174.688 176.094 -0.664 0.000 1.027 40 V CA -0.493 61.388 62.300 -0.698 0.000 0.855 40 V CB 1.585 32.683 31.823 -1.207 0.000 0.995 40 V HN 0.656 nan 8.190 nan 0.000 0.424 41 F N 3.421 123.290 119.950 -0.136 0.000 2.415 41 F HA 0.540 5.104 4.527 0.061 0.000 0.348 41 F C 0.277 176.095 175.800 0.031 0.000 1.119 41 F CA -0.736 57.266 58.000 0.004 0.000 1.069 41 F CB 1.852 40.918 39.000 0.110 0.000 1.124 41 F HN 0.176 nan 8.300 nan 0.000 0.472 42 V N 3.475 123.533 119.914 0.239 0.000 2.368 42 V HA 0.229 4.384 4.120 0.057 0.000 0.266 42 V C 0.416 176.614 176.094 0.173 0.000 1.045 42 V CA -0.745 61.671 62.300 0.193 0.000 0.899 42 V CB 0.786 32.723 31.823 0.190 0.000 1.006 42 V HN 0.908 nan 8.190 nan 0.000 0.470 43 T N 2.696 117.336 114.554 0.144 0.000 2.726 43 T HA 0.402 4.787 4.350 0.057 0.000 0.294 43 T C 1.444 176.192 174.700 0.081 0.000 1.013 43 T CA 0.079 62.242 62.100 0.105 0.000 0.996 43 T CB 1.233 70.153 68.868 0.088 0.000 1.016 43 T HN 0.687 nan 8.240 nan 0.000 0.529 44 A N 0.301 123.156 122.820 0.057 0.000 2.067 44 A HA 0.323 4.678 4.320 0.057 0.000 0.219 44 A C 2.317 179.927 177.584 0.044 0.000 1.158 44 A CA 1.146 53.210 52.037 0.045 0.000 0.661 44 A CB -1.202 17.816 19.000 0.030 0.000 0.801 44 A HN 1.210 nan 8.150 nan 0.000 0.452 45 A N -0.777 122.072 122.820 0.047 0.000 2.302 45 A HA 0.258 4.612 4.320 0.057 0.000 0.219 45 A C 0.759 178.376 177.584 0.055 0.000 1.243 45 A CA 0.353 52.417 52.037 0.045 0.000 0.856 45 A CB -0.466 18.559 19.000 0.041 0.000 0.893 45 A HN 0.471 nan 8.150 nan 0.000 0.491 46 N N -1.764 116.975 118.700 0.065 0.000 2.753 46 N HA -0.191 4.583 4.740 0.057 0.000 0.251 46 N C 0.343 175.908 175.510 0.091 0.000 1.097 46 N CA 1.017 54.113 53.050 0.078 0.000 0.786 46 N CB -1.676 36.849 38.487 0.064 0.000 1.137 46 N HN 0.789 nan 8.380 nan 0.000 0.566 47 A N 0.432 123.306 122.820 0.090 0.000 2.407 47 A HA 0.322 4.676 4.320 0.057 0.000 0.248 47 A C 0.545 178.203 177.584 0.123 0.000 1.082 47 A CA 0.033 52.128 52.037 0.097 0.000 0.785 47 A CB 0.445 19.496 19.000 0.086 0.000 1.020 47 A HN 0.227 nan 8.150 nan 0.000 0.489 48 Q N 1.407 121.285 119.800 0.130 0.000 2.431 48 Q HA 0.412 4.787 4.340 0.057 0.000 0.249 48 Q C -1.185 174.888 176.000 0.122 0.000 1.025 48 Q CA -0.456 55.430 55.803 0.139 0.000 0.835 48 Q CB 1.583 30.428 28.738 0.180 0.000 1.207 48 Q HN 0.481 nan 8.270 nan 0.000 0.490 49 V N 2.541 122.541 119.914 0.143 0.000 2.406 49 V HA 0.153 4.307 4.120 0.057 0.000 0.272 49 V C 0.255 176.456 176.094 0.179 0.000 1.043 49 V CA -0.718 61.687 62.300 0.176 0.000 0.915 49 V CB 1.097 33.053 31.823 0.221 0.000 0.988 49 V HN 0.859 nan 8.190 nan 0.000 0.466 50 c N 4.949 123.653 118.600 0.174 0.000 2.593 50 c HA 0.737 5.341 4.570 0.057 0.000 0.409 50 c C 0.787 175.044 174.090 0.278 0.000 1.304 50 c CA -0.231 56.211 56.329 0.188 0.000 2.007 50 c CB -0.294 42.346 42.510 0.216 0.000 2.614 50 c HN 1.040 nan 8.230 nan 0.000 0.585 51 A N 3.108 126.011 122.820 0.138 0.000 2.475 51 A HA 0.653 5.007 4.320 0.057 0.000 0.301 51 A C -0.662 176.562 177.584 -0.600 0.000 1.059 51 A CA -0.483 51.530 52.037 -0.039 0.000 0.710 51 A CB 0.832 19.863 19.000 0.051 0.000 1.288 51 A HN 0.779 nan 8.150 nan 0.000 0.408 52 N N 2.259 120.407 118.700 -0.920 0.000 2.430 52 N HA 0.242 5.016 4.740 0.057 0.000 0.265 52 N C -1.591 173.561 175.510 -0.597 0.000 1.100 52 N CA -2.030 50.309 53.050 -1.186 0.000 0.961 52 N CB 1.304 39.282 38.487 -0.849 0.000 1.075 52 N HN 0.317 nan 8.380 nan 0.000 0.478 53 P HA -0.095 nan 4.420 nan 0.000 0.225 53 P C 0.145 177.309 177.300 -0.227 0.000 1.148 53 P CA 1.181 64.120 63.100 -0.269 0.000 0.779 53 P CB 0.468 32.074 31.700 -0.157 0.000 0.780 54 E N -0.560 119.509 120.200 -0.217 0.000 2.371 54 E HA 0.004 4.389 4.350 0.057 0.000 0.194 54 E C 0.481 176.989 176.600 -0.153 0.000 1.012 54 E CA 0.138 56.451 56.400 -0.145 0.000 0.860 54 E CB 0.001 29.645 29.700 -0.093 0.000 0.811 54 E HN 0.153 nan 8.360 nan 0.000 0.502 55 K N 1.603 121.865 120.400 -0.230 0.000 2.448 55 K HA -0.024 4.331 4.320 0.057 0.000 0.278 55 K C 0.871 177.318 176.600 -0.254 0.000 1.009 55 K CA 0.173 56.324 56.287 -0.228 0.000 0.995 55 K CB 0.956 33.240 32.500 -0.361 0.000 0.917 55 K HN -0.120 nan 8.250 nan 0.000 0.481 56 K N 4.075 124.417 120.400 -0.097 0.000 2.026 56 K HA -0.136 4.218 4.320 0.057 0.000 0.208 56 K C 1.849 178.397 176.600 -0.086 0.000 1.048 56 K CA 1.709 57.960 56.287 -0.059 0.000 0.929 56 K CB -0.206 32.305 32.500 0.018 0.000 0.713 56 K HN 0.753 nan 8.250 nan 0.000 0.439 57 W N 0.117 121.296 121.300 -0.202 0.000 2.358 57 W HA -0.095 4.598 4.660 0.056 0.000 0.303 57 W C 1.480 177.753 176.519 -0.410 0.000 1.208 57 W CA 0.808 57.926 57.345 -0.378 0.000 1.274 57 W CB -1.216 27.896 29.460 -0.579 0.000 1.138 57 W HN -0.113 nan 8.180 nan 0.000 0.515 58 V N 2.475 121.628 119.914 -1.269 0.000 2.287 58 V HA -0.332 3.823 4.120 0.057 0.000 0.248 58 V C 2.860 178.765 176.094 -0.315 0.000 1.053 58 V CA 2.709 64.471 62.300 -0.896 0.000 1.027 58 V CB -1.106 30.172 31.823 -0.909 0.000 0.646 58 V HN 0.063 nan 8.190 nan 0.000 0.447 59 R N -0.094 120.235 120.500 -0.284 0.000 2.096 59 R HA -0.166 4.208 4.340 0.057 0.000 0.240 59 R C 2.396 178.665 176.300 -0.051 0.000 1.139 59 R CA 1.710 57.725 56.100 -0.142 0.000 0.952 59 R CB -0.345 29.887 30.300 -0.113 0.000 0.854 59 R HN 0.541 nan 8.270 nan 0.000 0.436 60 E N -0.388 119.809 120.200 -0.005 0.000 2.047 60 E HA -0.168 4.217 4.350 0.057 0.000 0.191 60 E C 1.967 178.694 176.600 0.211 0.000 0.987 60 E CA 1.154 57.613 56.400 0.099 0.000 0.799 60 E CB -0.345 29.441 29.700 0.143 0.000 0.752 60 E HN 0.359 nan 8.360 nan 0.000 0.449 61 Y N 1.098 121.396 120.300 -0.003 0.000 2.165 61 Y HA -0.135 4.449 4.550 0.055 0.000 0.286 61 Y C 2.406 178.319 175.900 0.021 0.000 1.155 61 Y CA 0.346 58.464 58.100 0.030 0.000 1.164 61 Y CB -0.728 37.724 38.460 -0.012 0.000 0.978 61 Y HN 0.009 nan 8.280 nan 0.000 0.513 62 I N -0.381 120.217 120.570 0.048 0.000 2.226 62 I HA -0.333 3.872 4.170 0.057 0.000 0.245 62 I C 2.200 178.247 176.117 -0.116 0.000 1.100 62 I CA 1.811 62.917 61.300 -0.323 0.000 1.374 62 I CB -0.400 37.299 38.000 -0.503 0.000 1.057 62 I HN 0.160 nan 8.210 nan 0.000 0.413 63 N N 0.384 119.072 118.700 -0.021 0.000 2.188 63 N HA -0.133 4.641 4.740 0.057 0.000 0.184 63 N C 1.878 177.414 175.510 0.044 0.000 1.018 63 N CA 1.381 54.445 53.050 0.024 0.000 0.858 63 N CB 0.092 38.594 38.487 0.026 0.000 0.989 63 N HN 0.124 nan 8.380 nan 0.000 0.426 64 S N 0.143 115.871 115.700 0.048 0.000 2.355 64 S HA -0.013 4.491 4.470 0.057 0.000 0.222 64 S C 1.882 176.505 174.600 0.039 0.000 1.031 64 S 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