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 2v48_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQEA 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 4.278 124.212 119.914 0.033 0.000 2.450 2 V HA 0.093 4.213 4.120 0.000 0.000 0.264 2 V C 0.248 176.349 176.094 0.012 0.000 0.996 2 V CA 1.063 63.376 62.300 0.022 0.000 1.138 2 V CB -0.565 31.285 31.823 0.045 0.000 1.051 2 V HN 0.897 nan 8.190 nan 0.000 0.470 3 K N 6.159 126.556 120.400 -0.004 0.000 2.362 3 K HA 0.706 5.026 4.320 0.000 0.000 0.245 3 K C -0.457 176.118 176.600 -0.041 0.000 1.040 3 K CA -0.448 55.836 56.287 -0.006 0.000 0.961 3 K CB 1.022 33.522 32.500 0.000 0.000 1.252 3 K HN 0.657 nan 8.250 nan 0.000 0.503 4 I N 1.001 121.553 120.570 -0.031 0.000 2.582 4 I HA 0.475 4.645 4.170 0.000 0.000 0.292 4 I C -0.092 176.007 176.117 -0.030 0.000 1.066 4 I CA -0.769 60.496 61.300 -0.058 0.000 1.053 4 I CB 1.813 39.785 38.000 -0.046 0.000 1.241 4 I HN 0.690 nan 8.210 nan 0.000 0.421 5 R N 3.899 124.376 120.500 -0.039 0.000 3.619 5 R HA 0.628 4.968 4.340 0.000 0.000 0.259 5 R C -1.684 174.610 176.300 -0.010 0.000 1.069 5 R CA -0.746 55.345 56.100 -0.016 0.000 0.900 5 R CB 0.639 30.936 30.300 -0.006 0.000 1.600 5 R HN 0.254 nan 8.270 nan 0.000 0.410 6 L N -0.428 120.810 121.223 0.025 0.000 2.693 6 L HA 0.813 5.153 4.340 0.000 0.000 0.253 6 L C -0.266 176.604 176.870 0.001 0.000 1.155 6 L CA -0.341 54.552 54.840 0.089 0.000 1.026 6 L CB 1.098 43.306 42.059 0.248 0.000 1.817 6 L HN 0.963 nan 8.230 nan 0.000 0.556 7 A N 0.003 122.783 122.820 -0.066 0.000 2.881 7 A HA 0.267 4.587 4.320 0.000 0.000 0.265 7 A C -0.253 176.822 177.584 -0.849 0.000 1.297 7 A CA -0.630 51.139 52.037 -0.447 0.000 0.989 7 A CB -0.136 18.499 19.000 -0.608 0.000 1.421 7 A HN 0.513 nan 8.150 nan 0.000 0.688 8 R N 1.004 121.053 120.500 -0.752 0.000 2.730 8 R HA 0.117 4.458 4.340 0.000 0.000 0.327 8 R C -0.785 175.181 176.300 -0.557 0.000 0.825 8 R CA 1.119 56.621 56.100 -0.995 0.000 1.130 8 R CB -0.189 29.644 30.300 -0.779 0.000 0.883 8 R HN 0.420 nan 8.270 nan 0.000 0.407 9 F N 2.395 122.176 119.950 -0.282 0.000 2.780 9 F HA 0.626 5.153 4.527 0.000 0.000 0.394 9 F C 1.475 177.183 175.800 -0.153 0.000 1.244 9 F CA 0.113 58.022 58.000 -0.152 0.000 1.133 9 F CB -0.010 38.939 39.000 -0.085 0.000 1.528 9 F HN 0.760 nan 8.300 nan 0.000 0.496 10 G N 0.290 109.139 108.800 0.082 0.000 2.598 10 G HA2 -0.127 3.833 3.960 0.000 0.000 0.244 10 G HA3 -0.127 3.833 3.960 0.000 0.000 0.244 10 G C -0.598 174.261 174.900 -0.068 0.000 1.302 10 G CA -0.323 44.715 45.100 -0.103 0.000 0.903 10 G HN 0.720 nan 8.290 nan 0.000 0.575 11 S N -0.356 115.299 115.700 -0.075 0.000 2.745 11 S HA 0.566 5.036 4.470 0.000 0.000 0.292 11 S C 0.410 174.959 174.600 -0.085 0.000 1.133 11 S CA -0.338 57.822 58.200 -0.065 0.000 0.998 11 S CB 1.588 64.758 63.200 -0.050 0.000 1.087 11 S HN 0.785 nan 8.310 nan 0.000 0.551 12 K N 1.778 122.093 120.400 -0.142 0.000 2.361 12 K HA -0.035 4.286 4.320 0.000 0.000 0.283 12 K C -0.804 175.573 176.600 -0.370 0.000 1.078 12 K CA 0.347 56.428 56.287 -0.344 0.000 1.041 12 K CB -0.462 31.835 32.500 -0.337 0.000 0.932 12 K HN 0.726 nan 8.250 nan 0.000 0.462 13 H N 1.099 120.174 119.070 0.008 0.000 3.062 13 H HA -0.143 4.413 4.556 0.000 0.000 0.307 13 H C -0.877 174.470 175.328 0.031 0.000 1.324 13 H CA 0.828 56.885 56.048 0.015 0.000 1.193 13 H CB -1.700 28.068 29.762 0.010 0.000 1.378 13 H HN 0.833 nan 8.280 nan 0.000 0.430 14 N N -0.666 118.101 118.700 0.112 0.000 2.628 14 N HA 0.121 4.861 4.740 0.000 0.000 0.235 14 N C -3.090 172.568 175.510 0.245 0.000 1.390 14 N CA -0.650 52.498 53.050 0.162 0.000 1.380 14 N CB 0.712 39.264 38.487 0.110 0.000 1.444 14 N HN -0.026 nan 8.380 nan 0.000 0.573 15 P HA 0.096 nan 4.420 nan 0.000 0.264 15 P C -1.019 176.357 177.300 0.127 0.000 1.183 15 P CA 0.768 63.888 63.100 0.033 0.000 0.763 15 P CB 0.307 32.021 31.700 0.023 0.000 0.807 16 H N 1.237 120.176 119.070 -0.218 0.000 3.181 16 H HA 0.354 4.910 4.556 0.000 0.000 0.331 16 H C -0.704 174.528 175.328 -0.160 0.000 0.988 16 H CA -0.233 55.774 56.048 -0.068 0.000 1.449 16 H CB 0.128 29.905 29.762 0.026 0.000 1.749 16 H HN 0.305 nan 8.280 nan 0.000 0.501 17 Y N 1.022 121.290 120.300 -0.053 0.000 2.374 17 Y HA 0.492 5.042 4.550 0.000 0.000 0.322 17 Y C 0.725 176.632 175.900 0.012 0.000 1.275 17 Y CA -0.776 57.263 58.100 -0.102 0.000 1.307 17 Y CB 1.068 39.466 38.460 -0.103 0.000 1.282 17 Y HN 0.354 nan 8.280 nan 0.000 0.509 18 R N 2.041 122.571 120.500 0.050 0.000 2.412 18 R HA 0.353 4.693 4.340 0.000 0.000 0.304 18 R C -1.462 174.819 176.300 -0.032 0.000 1.066 18 R CA -0.703 55.439 56.100 0.071 0.000 0.923 18 R CB 0.330 30.664 30.300 0.058 0.000 1.156 18 R HN 0.552 nan 8.270 nan 0.000 0.513 19 I N 4.744 125.333 120.570 0.032 0.000 2.845 19 I HA -0.052 4.118 4.170 0.000 0.000 0.290 19 I C 0.276 176.322 176.117 -0.117 0.000 1.202 19 I CA 0.883 62.170 61.300 -0.021 0.000 1.406 19 I CB 0.096 38.090 38.000 -0.010 0.000 1.383 19 I HN 0.314 nan 8.210 nan 0.000 0.549 20 V N 7.761 127.597 119.914 -0.129 0.000 3.147 20 V HA 0.516 4.636 4.120 0.000 0.000 0.299 20 V C -1.311 174.689 176.094 -0.156 0.000 1.302 20 V CA -0.782 61.411 62.300 -0.179 0.000 1.015 20 V CB 2.719 34.361 31.823 -0.303 0.000 1.086 20 V HN 0.410 nan 8.190 nan 0.000 0.437 21 V N 5.865 125.636 119.914 -0.238 0.000 2.427 21 V HA 0.960 5.080 4.120 0.000 0.000 0.286 21 V C 0.101 176.044 176.094 -0.251 0.000 1.034 21 V CA 1.088 63.193 62.300 -0.325 0.000 0.893 21 V CB 1.410 32.796 31.823 -0.728 0.000 0.982 21 V HN 1.508 nan 8.190 nan 0.000 0.452 22 T N 2.280 116.739 114.554 -0.160 0.000 2.626 22 T HA 0.396 4.746 4.350 0.000 0.000 0.299 22 T C -0.638 174.024 174.700 -0.063 0.000 1.181 22 T CA -0.572 61.478 62.100 -0.084 0.000 1.053 22 T CB 1.307 70.173 68.868 -0.004 0.000 1.566 22 T HN 0.721 nan 8.240 nan 0.000 0.486 23 D N -0.601 119.785 120.400 -0.025 0.000 2.329 23 D HA 0.494 5.134 4.640 0.000 0.000 0.246 23 D C 1.435 177.733 176.300 -0.003 0.000 1.111 23 D CA 0.142 54.138 54.000 -0.007 0.000 0.941 23 D CB 1.892 42.695 40.800 0.005 0.000 1.169 23 D HN 0.735 nan 8.370 nan 0.000 0.441 24 A N 3.507 126.330 122.820 0.004 0.000 1.898 24 A HA -0.147 4.173 4.320 0.000 0.000 0.216 24 A C 1.991 179.580 177.584 0.007 0.000 1.181 24 A CA 1.048 53.088 52.037 0.006 0.000 0.620 24 A CB -0.234 18.772 19.000 0.010 0.000 0.819 24 A HN 0.682 nan 8.150 nan 0.000 0.442 25 R N -0.296 120.210 120.500 0.009 0.000 2.323 25 R HA 0.077 4.417 4.340 0.000 0.000 0.198 25 R C 0.366 176.672 176.300 0.009 0.000 0.988 25 R CA -0.002 56.104 56.100 0.009 0.000 1.041 25 R CB -0.037 30.268 30.300 0.010 0.000 0.926 25 R HN 0.434 nan 8.270 nan 0.000 0.476 26 R N 2.061 122.567 120.500 0.010 0.000 2.637 26 R HA 0.069 4.409 4.340 0.000 0.000 0.269 26 R C 0.563 176.872 176.300 0.014 0.000 1.089 26 R CA -0.328 55.779 56.100 0.013 0.000 1.177 26 R CB 0.368 30.678 30.300 0.016 0.000 1.091 26 R HN -0.045 nan 8.270 nan 0.000 0.540 27 K N 1.362 121.772 120.400 0.017 0.000 2.155 27 K HA 0.105 4.425 4.320 0.000 0.000 0.237 27 K C 0.885 177.495 176.600 0.016 0.000 1.040 27 K CA -0.273 56.023 56.287 0.015 0.000 0.912 27 K CB 0.583 33.092 32.500 0.016 0.000 1.137 27 K HN 0.505 nan 8.250 nan 0.000 0.498 28 R N 0.363 120.868 120.500 0.008 0.000 2.171 28 R HA -0.177 4.163 4.340 0.000 0.000 0.226 28 R C 0.734 177.032 176.300 -0.003 0.000 1.113 28 R CA 2.523 58.620 56.100 -0.004 0.000 0.887 28 R CB -0.670 29.620 30.300 -0.017 0.000 0.830 28 R HN 0.733 nan 8.270 nan 0.000 0.432 29 D N 0.547 120.949 120.400 0.004 0.000 2.370 29 D HA 0.071 4.711 4.640 0.000 0.000 0.256 29 D C 0.328 176.695 176.300 0.111 0.000 1.197 29 D CA 0.792 54.825 54.000 0.055 0.000 0.922 29 D CB -0.612 40.244 40.800 0.094 0.000 0.911 29 D HN 0.445 nan 8.370 nan 0.000 0.517 30 G N 0.427 109.276 108.800 0.082 0.000 2.667 30 G HA2 -0.043 3.917 3.960 0.000 0.000 0.250 30 G HA3 -0.043 3.917 3.960 0.000 0.000 0.250 30 G C 0.122 175.083 174.900 0.101 0.000 1.212 30 G CA -0.734 44.411 45.100 0.074 0.000 0.874 30 G HN 0.104 nan 8.290 nan 0.000 0.561 31 K N 1.004 121.421 120.400 0.028 0.000 2.062 31 K HA 0.053 4.373 4.320 0.000 0.000 0.251 31 K C -0.119 176.447 176.600 -0.055 0.000 1.113 31 K CA -0.316 55.932 56.287 -0.064 0.000 1.096 31 K CB -0.556 31.896 32.500 -0.079 0.000 1.099 31 K HN 0.476 nan 8.250 nan 0.000 0.350 32 Y N 2.725 123.030 120.300 0.008 0.000 2.620 32 Y HA -0.021 4.529 4.550 0.000 0.000 0.330 32 Y C 1.120 176.993 175.900 -0.046 0.000 1.186 32 Y CA -0.967 57.117 58.100 -0.026 0.000 1.467 32 Y CB 0.211 38.663 38.460 -0.014 0.000 1.262 32 Y HN 0.335 nan 8.280 nan 0.000 0.550 33 I N 1.012 121.615 120.570 0.054 0.000 2.091 33 I HA -0.188 3.982 4.170 0.000 0.000 0.239 33 I C 0.994 177.127 176.117 0.027 0.000 1.061 33 I CA 1.698 62.978 61.300 -0.034 0.000 1.317 33 I CB -0.569 37.320 38.000 -0.186 0.000 1.031 33 I HN 0.803 nan 8.210 nan 0.000 0.401 34 E N 0.758 120.975 120.200 0.028 0.000 2.311 34 E HA 0.162 4.512 4.350 0.000 0.000 0.281 34 E C -0.989 175.667 176.600 0.094 0.000 0.905 34 E CA -0.513 55.953 56.400 0.110 0.000 0.778 34 E CB 1.904 31.655 29.700 0.085 0.000 1.240 34 E HN 0.087 nan 8.360 nan 0.000 0.410 35 K N 5.129 125.637 120.400 0.181 0.000 2.297 35 K HA 0.280 4.600 4.320 0.000 0.000 0.286 35 K C 1.019 177.608 176.600 -0.018 0.000 1.053 35 K CA -0.032 56.226 56.287 -0.049 0.000 0.940 35 K CB 0.339 32.819 32.500 -0.035 0.000 1.019 35 K HN 0.613 nan 8.250 nan 0.000 0.475 36 I N 0.113 120.637 120.570 -0.077 0.000 4.471 36 I HA 0.409 4.580 4.170 0.000 0.000 0.326 36 I C 0.651 176.681 176.117 -0.145 0.000 1.300 36 I CA -0.522 60.744 61.300 -0.057 0.000 1.237 36 I CB 1.031 39.021 38.000 -0.016 0.000 1.195 36 I HN 0.642 nan 8.210 nan 0.000 0.427 37 G N 0.725 109.412 108.800 -0.188 0.000 2.650 37 G HA2 0.614 4.574 3.960 0.000 0.000 0.310 37 G HA3 0.614 4.574 3.960 0.000 0.000 0.310 37 G C -1.904 172.857 174.900 -0.232 0.000 1.270 37 G CA -0.163 44.717 45.100 -0.367 0.000 0.810 37 G HN 0.260 nan 8.290 nan 0.000 0.493 38 Y N -2.631 117.754 120.300 0.142 0.000 2.750 38 Y HA 0.792 5.342 4.550 0.000 0.000 0.335 38 Y C -1.565 174.517 175.900 0.303 0.000 1.252 38 Y CA -2.618 55.596 58.100 0.190 0.000 1.064 38 Y CB 1.229 39.798 38.460 0.182 0.000 1.321 38 Y HN 1.393 nan 8.280 nan 0.000 0.451 39 Y N 0.778 121.327 120.300 0.415 0.000 2.294 39 Y HA 0.452 5.003 4.550 0.000 0.000 0.316 39 Y C -2.297 173.672 175.900 0.114 0.000 1.265 39 Y CA -1.790 56.479 58.100 0.282 0.000 1.149 39 Y CB 1.543 40.082 38.460 0.131 0.000 1.293 39 Y HN 0.806 nan 8.280 nan 0.000 0.416 40 D N 9.081 129.373 120.400 -0.180 0.000 2.456 40 D HA 0.357 4.997 4.640 0.000 0.000 0.219 40 D C -1.810 174.075 176.300 -0.691 0.000 1.126 40 D CA -2.560 51.130 54.000 -0.516 0.000 0.890 40 D CB 1.530 42.166 40.800 -0.274 0.000 1.025 40 D HN 0.435 nan 8.370 nan 0.000 0.511 41 P HA -0.138 nan 4.420 nan 0.000 0.226 41 P C 0.736 177.887 177.300 -0.248 0.000 1.146 41 P CA 0.649 63.479 63.100 -0.450 0.000 0.773 41 P CB 0.344 31.828 31.700 -0.361 0.000 0.772 42 R N -0.106 120.244 120.500 -0.249 0.000 2.334 42 R HA 0.108 4.448 4.340 0.000 0.000 0.216 42 R C 0.641 176.868 176.300 -0.121 0.000 0.905 42 R CA -0.139 55.879 56.100 -0.137 0.000 1.064 42 R CB -0.175 30.078 30.300 -0.079 0.000 1.046 42 R HN 0.033 nan 8.270 nan 0.000 0.508 43 K N 0.182 120.444 120.400 -0.230 0.000 2.914 43 K HA -0.173 4.147 4.320 0.000 0.000 0.253 43 K C 0.625 177.322 176.600 0.162 0.000 0.986 43 K CA 1.493 57.701 56.287 -0.131 0.000 0.730 43 K CB -2.252 30.175 32.500 -0.122 0.000 1.228 43 K HN 0.384 nan 8.250 nan 0.000 0.483 44 T N -3.001 111.606 114.554 0.088 0.000 3.439 44 T HA 0.072 4.422 4.350 0.000 0.000 0.251 44 T C 0.308 175.089 174.700 0.136 0.000 1.108 44 T CA 0.034 62.197 62.100 0.105 0.000 0.982 44 T CB 0.093 69.002 68.868 0.068 0.000 1.024 44 T HN 0.157 nan 8.240 nan 0.000 0.573 45 T N 3.382 118.066 114.554 0.216 0.000 2.881 45 T HA 0.412 4.762 4.350 0.000 0.000 0.290 45 T C -1.802 172.984 174.700 0.143 0.000 1.000 45 T CA -1.361 60.837 62.100 0.163 0.000 0.978 45 T CB 2.343 71.298 68.868 0.145 0.000 0.997 45 T HN -0.132 nan 8.240 nan 0.000 0.443 46 P HA -0.150 nan 4.420 nan 0.000 0.218 46 P C 0.099 177.292 177.300 -0.178 0.000 1.150 46 P CA 1.405 64.491 63.100 -0.024 0.000 0.841 46 P CB 0.372 32.058 31.700 -0.023 0.000 0.784 47 D N -1.240 119.059 120.400 -0.169 0.000 2.542 47 D HA 0.103 4.743 4.640 0.000 0.000 0.252 47 D C 0.347 176.555 176.300 -0.153 0.000 1.222 47 D CA -0.655 53.161 54.000 -0.307 0.000 0.895 47 D CB 1.047 41.753 40.800 -0.157 0.000 1.207 47 D HN 0.056 nan 8.370 nan 0.000 0.558 48 W N 2.880 124.241 121.300 0.103 0.000 3.875 48 W HA 0.277 4.937 4.660 0.000 0.000 0.644 48 W C 0.458 177.183 176.519 0.345 0.000 2.986 48 W CA -0.403 57.025 57.345 0.138 0.000 1.069 48 W CB -1.215 28.332 29.460 0.146 0.000 2.633 48 W HN 0.151 nan 8.180 nan 0.000 0.508 49 L N 3.293 125.185 121.223 1.114 0.000 2.693 49 L HA 0.010 4.350 4.340 0.000 0.000 0.292 49 L C -0.082 177.012 176.870 0.374 0.000 1.243 49 L CA 0.729 56.008 54.840 0.733 0.000 0.903 49 L CB -0.294 42.163 42.059 0.662 0.000 1.160 49 L HN 0.336 nan 8.230 nan 0.000 0.496 50 K N 4.722 125.233 120.400 0.186 0.000 2.606 50 K HA 0.396 4.716 4.320 0.000 0.000 0.259 50 K C -2.120 174.379 176.600 -0.167 0.000 1.001 50 K CA -0.504 55.797 56.287 0.022 0.000 0.881 50 K CB 1.353 33.939 32.500 0.144 0.000 1.288 50 K HN 0.466 nan 8.250 nan 0.000 0.452 51 V N 2.327 122.192 119.914 -0.081 0.000 2.667 51 V HA 0.267 4.387 4.120 0.000 0.000 0.308 51 V C 0.176 176.234 176.094 -0.061 0.000 1.048 51 V CA -0.742 61.504 62.300 -0.089 0.000 0.928 51 V CB 1.718 33.521 31.823 -0.033 0.000 1.004 51 V HN 0.694 nan 8.190 nan 0.000 0.444 52 D N 2.375 122.742 120.400 -0.055 0.000 2.994 52 D HA 0.112 4.752 4.640 0.000 0.000 0.240 52 D C 1.411 177.714 176.300 0.005 0.000 1.195 52 D CA 0.114 54.102 54.000 -0.020 0.000 0.957 52 D CB 0.174 40.969 40.800 -0.008 0.000 1.105 52 D HN 0.442 nan 8.370 nan 0.000 0.477 53 V N 0.099 120.012 119.914 -0.002 0.000 2.243 53 V HA -0.383 3.737 4.120 0.000 0.000 0.258 53 V C 2.049 178.148 176.094 0.008 0.000 1.073 53 V CA 1.832 64.132 62.300 0.000 0.000 1.069 53 V CB -0.749 31.071 31.823 -0.005 0.000 0.681 53 V HN 0.285 nan 8.190 nan 0.000 0.457 54 E N 0.060 120.262 120.200 0.004 0.000 2.164 54 E HA -0.276 4.074 4.350 0.000 0.000 0.206 54 E C 2.369 178.978 176.600 0.015 0.000 1.032 54 E CA 2.392 58.794 56.400 0.002 0.000 0.832 54 E CB -0.399 29.296 29.700 -0.008 0.000 0.742 54 E HN 0.699 nan 8.360 nan 0.000 0.460 55 R N -0.074 120.445 120.500 0.032 0.000 2.064 55 R HA -0.027 4.313 4.340 0.000 0.000 0.228 55 R C 2.455 178.869 176.300 0.190 0.000 1.144 55 R CA 1.049 57.193 56.100 0.074 0.000 0.932 55 R CB -0.915 29.476 30.300 0.152 0.000 0.833 55 R HN 0.181 nan 8.270 nan 0.000 0.429 56 A N 2.247 125.187 122.820 0.199 0.000 1.909 56 A HA -0.289 4.031 4.320 0.000 0.000 0.221 56 A C 2.227 179.875 177.584 0.107 0.000 1.223 56 A CA 1.977 54.123 52.037 0.182 0.000 0.658 56 A CB -0.595 18.427 19.000 0.037 0.000 0.831 56 A HN 0.245 nan 8.150 nan 0.000 0.462 57 R N -1.903 118.610 120.500 0.022 0.000 2.143 57 R HA -0.242 4.099 4.340 0.000 0.000 0.239 57 R C 2.051 178.352 176.300 0.002 0.000 1.126 57 R CA 2.103 58.186 56.100 -0.028 0.000 0.927 57 R CB -1.454 28.834 30.300 -0.020 0.000 0.860 57 R HN 0.746 nan 8.270 nan 0.000 0.433 58 Y N 0.274 120.492 120.300 -0.137 0.000 2.014 58 Y HA -0.336 4.214 4.550 0.000 0.000 0.272 58 Y C 2.374 178.124 175.900 -0.249 0.000 1.164 58 Y CA 2.112 60.057 58.100 -0.258 0.000 1.114 58 Y CB -0.886 37.314 38.460 -0.433 0.000 0.961 58 Y HN 0.116 nan 8.280 nan 0.000 0.489 59 W N 0.218 121.664 121.300 0.243 0.000 2.321 59 W HA -0.255 4.405 4.660 0.000 0.000 0.306 59 W C 2.313 178.819 176.519 -0.022 0.000 1.217 59 W CA 1.562 58.980 57.345 0.121 0.000 1.257 59 W CB -0.624 28.909 29.460 0.121 0.000 1.145 59 W HN 0.123 nan 8.180 nan 0.000 0.509 60 L N 0.144 121.461 121.223 0.157 0.000 2.109 60 L HA -0.155 4.185 4.340 0.000 0.000 0.207 60 L C 2.583 179.438 176.870 -0.026 0.000 1.086 60 L CA 1.358 56.224 54.840 0.044 0.000 0.760 60 L CB -1.494 40.536 42.059 -0.047 0.000 0.910 60 L HN -0.026 nan 8.230 nan 0.000 0.437 61 S N 0.451 116.094 115.700 -0.095 0.000 2.559 61 S HA -0.088 4.382 4.470 0.000 0.000 0.250 61 S C 1.022 175.521 174.600 -0.168 0.000 0.977 61 S CA 0.922 59.031 58.200 -0.153 0.000 0.958 61 S CB -0.705 62.352 63.200 -0.239 0.000 0.751 61 S HN 0.354 nan 8.310 nan 0.000 0.534 62 V N -3.274 116.563 119.914 -0.128 0.000 2.793 62 V HA 0.742 4.862 4.120 0.000 0.000 0.361 62 V C 0.465 176.560 176.094 0.002 0.000 1.298 62 V CA -0.557 61.687 62.300 -0.094 0.000 1.343 62 V CB -0.555 31.167 31.823 -0.167 0.000 1.410 62 V HN 0.692 nan 8.190 nan 0.000 0.656 63 G N 0.692 109.501 108.800 0.014 0.000 2.905 63 G HA2 0.250 4.210 3.960 0.000 0.000 0.209 63 G HA3 0.250 4.210 3.960 0.000 0.000 0.209 63 G C 0.475 175.423 174.900 0.080 0.000 0.658 63 G CA 0.126 45.251 45.100 0.043 0.000 0.826 63 G HN 2.043 nan 8.290 nan 0.000 0.359 64 A N 3.500 126.370 122.820 0.083 0.000 2.664 64 A HA 0.492 4.812 4.320 0.000 0.000 0.222 64 A C 1.316 178.941 177.584 0.068 0.000 1.320 64 A CA 1.100 53.195 52.037 0.096 0.000 1.029 64 A CB -0.019 19.072 19.000 0.153 0.000 1.318 64 A HN 2.079 nan 8.150 nan 0.000 0.589 65 Q N 1.480 121.323 119.800 0.072 0.000 2.524 65 Q HA -0.138 4.203 4.340 0.000 0.000 0.241 65 Q C -2.235 173.802 176.000 0.062 0.000 1.234 65 Q CA 0.639 56.489 55.803 0.078 0.000 0.852 65 Q CB -1.212 27.564 28.738 0.063 0.000 0.965 65 Q HN 0.496 nan 8.270 nan 0.000 0.331 66 P HA 0.047 nan 4.420 nan 0.000 0.274 66 P C -0.217 177.107 177.300 0.041 0.000 1.260 66 P CA -0.291 62.837 63.100 0.047 0.000 0.793 66 P CB 0.470 32.203 31.700 0.056 0.000 1.048 67 T N 1.104 115.670 114.554 0.021 0.000 2.906 67 T HA -0.060 4.290 4.350 0.000 0.000 0.329 67 T C 1.272 175.978 174.700 0.011 0.000 1.091 67 T CA 0.221 62.327 62.100 0.010 0.000 1.127 67 T CB -0.200 68.666 68.868 -0.003 0.000 1.035 67 T HN 0.416 nan 8.240 nan 0.000 0.547 68 D N 1.201 121.601 120.400 -0.000 0.000 2.092 68 D HA -0.130 4.511 4.640 0.000 0.000 0.193 68 D C 2.329 178.615 176.300 -0.025 0.000 0.994 68 D CA 1.847 55.841 54.000 -0.010 0.000 0.828 68 D CB -0.470 40.319 40.800 -0.018 0.000 0.963 68 D HN 0.711 nan 8.370 nan 0.000 0.450 69 T N 0.125 114.658 114.554 -0.034 0.000 2.821 69 T HA -0.051 4.300 4.350 0.000 0.000 0.267 69 T C 1.961 176.623 174.700 -0.063 0.000 1.046 69 T CA 1.721 63.785 62.100 -0.059 0.000 1.139 69 T CB -0.089 68.739 68.868 -0.067 0.000 0.871 69 T HN 0.095 nan 8.240 nan 0.000 0.454 70 A N 1.604 124.404 122.820 -0.034 0.000 1.873 70 A HA 0.032 4.352 4.320 0.000 0.000 0.215 70 A C 2.444 180.038 177.584 0.016 0.000 1.186 70 A CA 1.736 53.761 52.037 -0.019 0.000 0.616 70 A CB -0.883 18.116 19.000 -0.001 0.000 0.823 70 A HN 0.609 nan 8.150 nan 0.000 0.442 71 R N -0.149 120.379 120.500 0.048 0.000 2.162 71 R HA -0.284 4.056 4.340 0.000 0.000 0.245 71 R C 2.492 178.852 176.300 0.101 0.000 1.129 71 R CA 2.379 58.554 56.100 0.125 0.000 0.940 71 R CB -0.421 29.922 30.300 0.072 0.000 0.875 71 R HN 0.626 nan 8.270 nan 0.000 0.437 72 R N 0.390 120.885 120.500 -0.008 0.000 2.097 72 R HA -0.153 4.187 4.340 0.000 0.000 0.236 72 R C 2.076 178.358 176.300 -0.031 0.000 1.135 72 R CA 1.896 57.966 56.100 -0.050 0.000 0.934 72 R CB -0.558 29.685 30.300 -0.095 0.000 0.846 72 R HN 0.310 nan 8.270 nan 0.000 0.431 73 L N 1.374 122.549 121.223 -0.080 0.000 2.661 73 L HA -0.161 4.179 4.340 0.000 0.000 0.236 73 L C 1.906 178.787 176.870 0.018 0.000 1.176 73 L CA 1.123 55.905 54.840 -0.097 0.000 0.836 73 L CB -0.543 41.407 42.059 -0.182 0.000 0.960 73 L HN 0.418 nan 8.230 nan 0.000 0.455 74 L N -1.527 119.754 121.223 0.097 0.000 2.356 74 L HA 0.003 4.344 4.340 0.000 0.000 0.193 74 L C 2.652 179.677 176.870 0.258 0.000 1.087 74 L CA 0.272 55.220 54.840 0.179 0.000 0.817 74 L CB -0.481 41.740 42.059 0.269 0.000 1.035 74 L HN 0.054 nan 8.230 nan 0.000 0.482 75 R N 0.789 121.478 120.500 0.316 0.000 2.094 75 R HA -0.275 4.065 4.340 0.000 0.000 0.239 75 R C 2.266 178.626 176.300 0.101 0.000 1.137 75 R CA 2.302 58.519 56.100 0.195 0.000 0.943 75 R CB -0.317 29.915 30.300 -0.113 0.000 0.850 75 R HN 0.343 nan 8.270 nan 0.000 0.433 76 Q N -0.424 119.405 119.800 0.048 0.000 2.364 76 Q HA -0.099 4.241 4.340 0.000 0.000 0.209 76 Q C 1.291 177.332 176.000 0.067 0.000 0.977 76 Q CA 1.396 57.222 55.803 0.038 0.000 0.885 76 Q CB 0.012 28.753 28.738 0.005 0.000 0.941 76 Q HN 0.500 nan 8.270 nan 0.000 0.464 77 A N -0.211 122.658 122.820 0.080 0.000 2.218 77 A HA 0.340 4.660 4.320 0.000 0.000 0.209 77 A C 1.264 178.887 177.584 0.066 0.000 1.168 77 A CA 0.567 52.648 52.037 0.073 0.000 0.804 77 A CB -0.231 18.808 19.000 0.066 0.000 0.834 77 A HN 0.586 nan 8.150 nan 0.000 0.482 78 G N -0.944 107.908 108.800 0.086 0.000 2.291 78 G HA2 -0.174 3.786 3.960 0.000 0.000 0.271 78 G HA3 -0.174 3.786 3.960 0.000 0.000 0.271 78 G C 0.549 175.501 174.900 0.087 0.000 1.099 78 G CA 0.301 45.448 45.100 0.079 0.000 0.919 78 G HN 0.490 nan 8.290 nan 0.000 0.496 79 V N -0.336 119.664 119.914 0.143 0.000 2.423 79 V HA 0.164 4.284 4.120 0.000 0.000 0.233 79 V C 2.423 178.557 176.094 0.067 0.000 1.067 79 V CA 2.107 64.449 62.300 0.070 0.000 1.073 79 V CB -0.856 30.974 31.823 0.011 0.000 0.715 79 V HN 0.324 nan 8.190 nan 0.000 0.485 80 F N 0.692 120.649 119.950 0.012 0.000 2.026 80 F HA -0.068 4.460 4.527 0.000 0.000 0.296 80 F C 1.544 177.348 175.800 0.007 0.000 1.133 80 F CA 1.035 59.041 58.000 0.010 0.000 1.188 80 F CB -0.856 38.148 39.000 0.006 0.000 0.968 80 F HN 0.001 nan 8.300 nan 0.000 0.476 81 R N 2.333 122.978 120.500 0.241 0.000 3.568 81 R HA -0.203 4.137 4.340 0.000 0.000 0.179 81 R C 0.905 177.255 176.300 0.083 0.000 0.664 81 R CA 0.501 56.673 56.100 0.119 0.000 0.918 81 R CB 0.163 30.514 30.300 0.086 0.000 1.034 81 R HN 0.476 nan 8.270 nan 0.000 0.320 82 Q N 4.205 124.043 119.800 0.064 0.000 2.220 82 Q HA -0.000 4.340 4.340 0.000 0.000 0.205 82 Q C 0.071 176.089 176.000 0.029 0.000 0.865 82 Q CA 0.096 55.925 55.803 0.043 0.000 0.960 82 Q CB 0.477 29.239 28.738 0.040 0.000 1.097 82 Q HN 0.777 nan 8.270 nan 0.000 0.493 83 E N 0.193 120.410 120.200 0.029 0.000 4.201 83 E HA -0.312 4.038 4.350 0.000 0.000 0.197 83 E C 0.291 176.901 176.600 0.016 0.000 1.283 83 E CA 2.397 58.809 56.400 0.020 0.000 2.240 83 E CB -1.639 28.071 29.700 0.017 0.000 1.878 83 E HN 0.668 nan 8.360 nan 0.000 0.315 84 A N 0.000 122.829 122.820 0.015 0.000 2.254 84 A HA 0.000 4.320 4.320 0.000 0.000 0.244 84 A CA 0.000 nan 52.037 nan 0.000 0.836 84 A CB 0.000 19.000 19.000 0.000 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486