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 2xuy_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.599 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 4 I N 1.410 121.979 120.570 -0.001 0.000 2.525 4 I HA 0.417 4.587 4.170 -0.000 0.000 0.301 4 I C -0.359 175.757 176.117 -0.002 0.000 0.992 4 I CA -0.668 60.631 61.300 -0.002 0.000 1.162 4 I CB 1.451 39.450 38.000 -0.002 0.000 1.332 4 I HN -0.020 nan 8.210 nan 0.000 0.458 5 R N 4.775 125.274 120.500 -0.002 0.000 2.476 5 R HA 0.750 5.090 4.340 -0.000 0.000 0.305 5 R C -1.545 174.753 176.300 -0.003 0.000 0.965 5 R CA -0.658 55.441 56.100 -0.002 0.000 0.867 5 R CB 1.162 31.461 30.300 -0.001 0.000 1.176 5 R HN 0.675 nan 8.270 nan 0.000 0.447 6 I N 0.685 121.253 120.570 -0.003 0.000 2.493 6 I HA 0.532 4.702 4.170 -0.000 0.000 0.298 6 I C -0.785 175.329 176.117 -0.005 0.000 0.998 6 I CA -0.670 60.627 61.300 -0.005 0.000 1.137 6 I CB 1.719 39.716 38.000 -0.006 0.000 1.310 6 I HN 0.246 nan 8.210 nan 0.000 0.445 7 K N 6.083 126.478 120.400 -0.008 0.000 2.394 7 K HA 0.559 4.879 4.320 -0.000 0.000 0.260 7 K C -1.398 175.194 176.600 -0.014 0.000 0.967 7 K CA -0.391 55.891 56.287 -0.009 0.000 0.855 7 K CB 1.809 34.303 32.500 -0.009 0.000 1.101 7 K HN 0.695 nan 8.250 nan 0.000 0.433 8 L N 4.404 125.620 121.223 -0.012 0.000 2.276 8 L HA 0.455 4.795 4.340 -0.000 0.000 0.286 8 L C 0.237 177.095 176.870 -0.020 0.000 1.024 8 L CA -0.438 54.391 54.840 -0.018 0.000 0.826 8 L CB 1.079 43.131 42.059 -0.013 0.000 1.211 8 L HN 0.306 nan 8.230 nan 0.000 0.422 9 R N 1.890 122.363 120.500 -0.045 0.000 2.892 9 R HA 0.932 5.272 4.340 -0.000 0.000 0.265 9 R C -0.280 175.946 176.300 -0.123 0.000 1.025 9 R CA -0.902 55.158 56.100 -0.066 0.000 0.982 9 R CB 2.321 32.568 30.300 -0.089 0.000 1.185 9 R HN 0.707 nan 8.270 nan 0.000 0.484 10 G N -0.212 108.495 108.800 -0.154 0.000 2.320 10 G HA2 0.257 4.217 3.960 -0.000 0.000 0.296 10 G HA3 0.257 4.217 3.960 -0.000 0.000 0.296 10 G C -1.033 173.780 174.900 -0.145 0.000 1.306 10 G CA -0.653 44.283 45.100 -0.275 0.000 0.836 10 G HN 0.347 nan 8.290 nan 0.000 0.517 11 F N -0.144 119.887 119.950 0.135 0.000 2.453 11 F HA 0.326 4.853 4.527 0.000 0.000 0.284 11 F C 1.136 177.043 175.800 0.179 0.000 1.065 11 F CA 0.126 58.254 58.000 0.213 0.000 1.411 11 F CB 0.217 39.282 39.000 0.108 0.000 1.131 11 F HN 0.322 nan 8.300 nan 0.000 0.582 12 D N 0.362 120.877 120.400 0.192 0.000 2.325 12 D HA 0.004 4.644 4.640 -0.000 0.000 0.251 12 D C 1.166 177.359 176.300 -0.178 0.000 1.196 12 D CA 0.131 54.140 54.000 0.014 0.000 0.866 12 D CB 0.272 41.068 40.800 -0.006 0.000 1.101 12 D HN 0.340 nan 8.370 nan 0.000 0.476 13 H N 3.274 122.100 119.070 -0.408 0.000 2.539 13 H HA 0.092 4.648 4.556 -0.000 0.000 0.267 13 H C 1.176 176.390 175.328 -0.191 0.000 0.982 13 H CA 0.273 56.053 56.048 -0.448 0.000 1.146 13 H CB 0.336 29.729 29.762 -0.616 0.000 1.382 13 H HN 0.394 nan 8.280 nan 0.000 0.577 14 K N 1.738 121.663 120.400 -0.793 0.000 2.076 14 K HA -0.082 4.238 4.320 -0.000 0.000 0.204 14 K C 2.120 178.578 176.600 -0.237 0.000 1.051 14 K CA 1.528 57.516 56.287 -0.498 0.000 0.949 14 K CB 0.162 32.412 32.500 -0.417 0.000 0.726 14 K HN 0.328 nan 8.250 nan 0.000 0.443 15 T N -0.412 114.029 114.554 -0.188 0.000 2.978 15 T HA -0.036 4.314 4.350 -0.000 0.000 0.262 15 T C 1.841 176.491 174.700 -0.084 0.000 1.063 15 T CA 0.256 62.292 62.100 -0.107 0.000 1.140 15 T CB -0.066 68.757 68.868 -0.076 0.000 0.886 15 T HN 0.122 nan 8.240 nan 0.000 0.470 16 L N 1.309 122.476 121.223 -0.093 0.000 2.156 16 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 16 L C 1.941 178.782 176.870 -0.047 0.000 1.095 16 L CA 2.001 56.805 54.840 -0.060 0.000 0.770 16 L CB -1.107 40.922 42.059 -0.050 0.000 0.914 16 L HN 0.228 nan 8.230 nan 0.000 0.439 17 D N -0.060 120.302 120.400 -0.063 0.000 2.097 17 D HA -0.140 4.500 4.640 -0.000 0.000 0.195 17 D C 2.197 178.477 176.300 -0.034 0.000 0.989 17 D CA 1.655 55.633 54.000 -0.037 0.000 0.827 17 D CB 0.282 41.048 40.800 -0.057 0.000 0.966 17 D HN 0.417 nan 8.370 nan 0.000 0.456 18 A N 0.071 122.861 122.820 -0.050 0.000 1.825 18 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 18 A C 1.912 179.479 177.584 -0.029 0.000 1.206 18 A CA 1.943 53.957 52.037 -0.039 0.000 0.609 18 A CB -0.978 17.993 19.000 -0.047 0.000 0.851 18 A HN 0.301 nan 8.150 nan 0.000 0.445 19 S N -0.317 115.364 115.700 -0.032 0.000 3.077 19 S HA 0.395 4.865 4.470 -0.000 0.000 0.244 19 S C 0.812 175.400 174.600 -0.020 0.000 1.013 19 S CA 0.651 58.836 58.200 -0.025 0.000 1.121 19 S CB -0.298 62.886 63.200 -0.028 0.000 0.847 19 S HN 0.930 nan 8.310 nan 0.000 0.514 20 A N 1.255 124.065 122.820 -0.017 0.000 1.853 20 A HA 0.301 4.621 4.320 -0.000 0.000 0.204 20 A C 1.473 179.052 177.584 -0.009 0.000 1.724 20 A CA 0.106 52.136 52.037 -0.012 0.000 1.105 20 A CB -0.217 18.778 19.000 -0.008 0.000 1.101 20 A HN 0.470 nan 8.150 nan 0.000 0.495 21 Q N -0.312 119.482 119.800 -0.009 0.000 2.307 21 Q HA 0.064 4.404 4.340 -0.000 0.000 0.216 21 Q C 1.187 177.182 176.000 -0.009 0.000 0.931 21 Q CA 0.577 56.376 55.803 -0.007 0.000 0.953 21 Q CB 0.071 28.805 28.738 -0.006 0.000 1.006 21 Q HN 0.385 nan 8.270 nan 0.000 0.472 22 K N 0.165 120.558 120.400 -0.011 0.000 2.362 22 K HA 0.141 4.461 4.320 -0.000 0.000 0.203 22 K C 0.905 177.500 176.600 -0.009 0.000 1.198 22 K CA 0.321 56.602 56.287 -0.011 0.000 0.908 22 K CB 0.348 32.840 32.500 -0.014 0.000 1.236 22 K HN 0.337 nan 8.250 nan 0.000 0.487 23 I N 2.332 122.897 120.570 -0.009 0.000 3.699 23 I HA -0.024 4.146 4.170 -0.000 0.000 0.306 23 I C 0.994 177.108 176.117 -0.006 0.000 1.320 23 I CA -0.076 61.220 61.300 -0.008 0.000 1.220 23 I CB 0.149 38.144 38.000 -0.008 0.000 1.075 23 I HN -0.179 nan 8.210 nan 0.000 0.437 24 V N -0.147 119.764 119.914 -0.005 0.000 3.134 24 V HA 0.001 4.121 4.120 -0.000 0.000 0.222 24 V C 1.930 178.022 176.094 -0.003 0.000 1.247 24 V CA 0.314 62.612 62.300 -0.003 0.000 1.281 24 V CB -0.297 31.525 31.823 -0.002 0.000 1.169 24 V HN 0.298 nan 8.190 nan 0.000 0.512 25 E N 1.543 121.741 120.200 -0.004 0.000 2.396 25 E HA -0.099 4.251 4.350 -0.000 0.000 0.200 25 E C 1.595 178.193 176.600 -0.004 0.000 1.023 25 E CA 1.212 57.610 56.400 -0.004 0.000 0.857 25 E CB -0.135 29.563 29.700 -0.004 0.000 0.775 25 E HN 0.580 nan 8.360 nan 0.000 0.525 26 A N 0.030 122.847 122.820 -0.005 0.000 2.430 26 A HA 0.515 4.835 4.320 -0.000 0.000 0.243 26 A C 1.645 179.226 177.584 -0.004 0.000 1.254 26 A CA 0.438 52.472 52.037 -0.005 0.000 0.914 26 A CB 0.462 19.458 19.000 -0.006 0.000 0.998 26 A HN 0.213 nan 8.150 nan 0.000 0.515 27 A N -0.510 122.308 122.820 -0.004 0.000 2.074 27 A HA 0.263 4.583 4.320 -0.000 0.000 0.200 27 A C 1.982 179.565 177.584 -0.003 0.000 1.335 27 A CA 0.361 52.397 52.037 -0.003 0.000 0.922 27 A CB -0.054 18.944 19.000 -0.003 0.000 0.972 27 A HN 0.318 nan 8.150 nan 0.000 0.475 28 R N 0.060 120.559 120.500 -0.002 0.000 2.061 28 R HA -0.088 4.252 4.340 -0.000 0.000 0.230 28 R C 2.470 178.769 176.300 -0.002 0.000 1.140 28 R CA 1.648 57.747 56.100 -0.002 0.000 0.940 28 R CB -0.334 29.965 30.300 -0.002 0.000 0.839 28 R HN 0.514 nan 8.270 nan 0.000 0.429 29 R N 1.221 121.720 120.500 -0.002 0.000 2.139 29 R HA -0.104 4.236 4.340 -0.000 0.000 0.243 29 R C 1.453 177.751 176.300 -0.002 0.000 1.145 29 R CA 1.953 58.052 56.100 -0.002 0.000 0.976 29 R CB -0.193 30.106 30.300 -0.002 0.000 0.866 29 R HN 0.236 nan 8.270 nan 0.000 0.449 30 S N -0.775 114.924 115.700 -0.002 0.000 2.851 30 S HA 0.310 4.780 4.470 -0.000 0.000 0.227 30 S C 0.571 175.170 174.600 -0.002 0.000 0.958 30 S CA 0.015 58.214 58.200 -0.002 0.000 0.990 30 S CB 0.278 63.476 63.200 -0.003 0.000 0.790 30 S HN 0.711 nan 8.310 nan 0.000 0.509 31 G N 0.370 109.169 108.800 -0.002 0.000 2.298 31 G HA2 0.388 4.348 3.960 -0.000 0.000 0.309 31 G HA3 0.388 4.348 3.960 -0.000 0.000 0.309 31 G C -0.272 174.627 174.900 -0.001 0.000 1.279 31 G CA -0.504 44.595 45.100 -0.001 0.000 1.042 31 G HN 1.245 nan 8.290 nan 0.000 0.480 32 A N 0.102 122.921 122.820 -0.001 0.000 2.615 32 A HA 0.359 4.679 4.320 -0.000 0.000 0.240 32 A C 1.110 178.694 177.584 -0.001 0.000 1.003 32 A CA 1.787 53.824 52.037 -0.001 0.000 0.778 32 A CB -0.404 18.595 19.000 -0.001 0.000 0.907 32 A HN 0.936 nan 8.150 nan 0.000 0.507 33 Q N -0.229 119.571 119.800 -0.001 0.000 2.714 33 Q HA 0.235 4.575 4.340 -0.000 0.000 0.269 33 Q C -0.343 175.657 176.000 -0.001 0.000 1.189 33 Q CA 0.474 56.277 55.803 -0.001 0.000 1.039 33 Q CB 0.163 28.901 28.738 -0.000 0.000 1.339 33 Q HN 0.579 nan 8.270 nan 0.000 0.537 34 V N 0.452 120.366 119.914 -0.000 0.000 2.760 34 V HA 0.212 4.332 4.120 -0.000 0.000 0.309 34 V C -0.547 175.547 176.094 0.000 0.000 1.077 34 V CA -0.908 61.392 62.300 -0.000 0.000 0.910 34 V CB 2.045 33.868 31.823 -0.001 0.000 1.008 34 V HN 0.884 nan 8.190 nan 0.000 0.424 35 S N 2.530 118.230 115.700 0.001 0.000 2.499 35 S HA 0.572 5.042 4.470 -0.000 0.000 0.275 35 S C 0.670 175.271 174.600 0.002 0.000 1.257 35 S CA -0.048 58.153 58.200 0.002 0.000 1.050 35 S CB 1.143 64.344 63.200 0.002 0.000 0.937 35 S HN 1.447 nan 8.310 nan 0.000 0.490 36 G N 2.959 111.761 108.800 0.003 0.000 2.707 36 G HA2 0.262 4.222 3.960 -0.000 0.000 0.231 36 G HA3 0.262 4.222 3.960 -0.000 0.000 0.231 36 G C -2.700 172.203 174.900 0.005 0.000 1.246 36 G CA -1.000 44.102 45.100 0.004 0.000 0.852 36 G HN 0.609 nan 8.290 nan 0.000 0.584 37 P HA 0.109 nan 4.420 nan 0.000 0.264 37 P C 0.243 177.549 177.300 0.011 0.000 1.236 37 P CA 0.151 63.256 63.100 0.008 0.000 0.811 37 P CB 0.111 31.815 31.700 0.007 0.000 0.840 38 I N 3.568 124.144 120.570 0.011 0.000 2.396 38 I HA 0.428 4.598 4.170 -0.000 0.000 0.289 38 I C -2.287 173.841 176.117 0.018 0.000 1.056 38 I CA -2.657 58.650 61.300 0.013 0.000 1.365 38 I CB 1.084 39.090 38.000 0.010 0.000 1.407 38 I HN 0.129 nan 8.210 nan 0.000 0.509 39 P HA 0.393 nan 4.420 nan 0.000 0.300 39 P C -0.691 176.626 177.300 0.029 0.000 1.356 39 P CA -0.399 62.720 63.100 0.033 0.000 0.823 39 P CB 1.573 33.298 31.700 0.042 0.000 0.934 40 L N 4.622 125.862 121.223 0.028 0.000 2.431 40 L HA 0.559 4.899 4.340 -0.000 0.000 0.260 40 L C -1.662 175.221 176.870 0.021 0.000 1.098 40 L CA -2.615 52.237 54.840 0.020 0.000 0.800 40 L CB -0.304 41.764 42.059 0.015 0.000 1.210 40 L HN 0.201 nan 8.230 nan 0.000 0.465 41 P HA -0.032 nan 4.420 nan 0.000 0.267 41 P C -0.575 176.724 177.300 -0.000 0.000 1.195 41 P CA 0.133 63.235 63.100 0.004 0.000 0.773 41 P CB 0.264 31.964 31.700 -0.001 0.000 0.837 42 T N 3.244 117.786 114.554 -0.020 0.000 2.829 42 T HA 0.283 4.633 4.350 -0.000 0.000 0.282 42 T C 0.392 175.063 174.700 -0.049 0.000 0.990 42 T CA -0.668 61.401 62.100 -0.052 0.000 1.028 42 T CB 0.551 69.334 68.868 -0.142 0.000 0.951 42 T HN 0.195 nan 8.240 nan 0.000 0.460 43 R N 2.797 123.280 120.500 -0.028 0.000 2.308 43 R HA 0.348 4.688 4.340 -0.000 0.000 0.325 43 R C -0.820 175.479 176.300 -0.002 0.000 1.161 43 R CA -0.411 55.685 56.100 -0.006 0.000 1.022 43 R CB -0.108 30.204 30.300 0.020 0.000 1.091 43 R HN 0.382 nan 8.270 nan 0.000 0.497 44 V N 4.469 124.373 119.914 -0.016 0.000 2.407 44 V HA 0.383 4.503 4.120 -0.000 0.000 0.278 44 V C 0.674 176.776 176.094 0.013 0.000 1.037 44 V CA -0.586 61.706 62.300 -0.013 0.000 0.900 44 V CB 1.554 33.355 31.823 -0.036 0.000 0.983 44 V HN 0.463 nan 8.190 nan 0.000 0.459 45 R N 5.130 125.664 120.500 0.056 0.000 2.388 45 R HA 0.515 4.855 4.340 -0.000 0.000 0.314 45 R C -0.481 175.897 176.300 0.130 0.000 0.959 45 R CA -0.645 55.492 56.100 0.062 0.000 0.851 45 R CB 1.067 31.435 30.300 0.112 0.000 1.168 45 R HN 0.715 nan 8.270 nan 0.000 0.472 46 R N 3.006 123.525 120.500 0.032 0.000 2.536 46 R HA 0.402 4.742 4.340 -0.000 0.000 0.279 46 R C -0.921 175.378 176.300 -0.002 0.000 1.001 46 R CA -0.404 55.755 56.100 0.099 0.000 1.027 46 R CB 1.098 31.386 30.300 -0.019 0.000 1.096 46 R HN 0.316 nan 8.270 nan 0.000 0.502 47 F N 0.179 120.174 119.950 0.076 0.000 2.716 47 F HA 0.233 4.760 4.527 -0.000 0.000 0.354 47 F C -0.284 175.526 175.800 0.017 0.000 1.168 47 F CA -0.586 57.471 58.000 0.095 0.000 1.045 47 F CB 2.080 41.224 39.000 0.242 0.000 1.311 47 F HN 0.307 nan 8.300 nan 0.000 0.477 48 T N 3.261 117.907 114.554 0.152 0.000 2.767 48 T HA 0.622 4.972 4.350 -0.000 0.000 0.288 48 T C -0.673 174.030 174.700 0.004 0.000 0.963 48 T CA -0.560 61.605 62.100 0.109 0.000 1.019 48 T CB 1.686 70.659 68.868 0.176 0.000 0.923 48 T HN 0.381 nan 8.240 nan 0.000 0.468 49 V N 4.648 124.503 119.914 -0.098 0.000 3.007 49 V HA 0.608 4.728 4.120 -0.000 0.000 0.311 49 V C -1.219 174.812 176.094 -0.105 0.000 1.120 49 V CA -1.359 60.900 62.300 -0.067 0.000 0.980 49 V CB 1.978 33.786 31.823 -0.025 0.000 1.033 49 V HN 0.843 nan 8.190 nan 0.000 0.429 50 I N 3.205 123.742 120.570 -0.055 0.000 2.395 50 I HA 0.523 4.693 4.170 -0.000 0.000 0.289 50 I C 1.360 177.464 176.117 -0.022 0.000 1.023 50 I CA -0.208 61.062 61.300 -0.050 0.000 1.350 50 I CB 0.726 38.714 38.000 -0.020 0.000 1.409 50 I HN 0.737 nan 8.210 nan 0.000 0.507 51 R N 4.251 124.730 120.500 -0.034 0.000 2.196 51 R HA -0.159 4.181 4.340 -0.000 0.000 0.234 51 R C 1.169 177.487 176.300 0.029 0.000 1.113 51 R CA 2.080 58.174 56.100 -0.010 0.000 0.899 51 R CB -0.772 29.510 30.300 -0.029 0.000 0.863 51 R HN 0.922 nan 8.270 nan 0.000 0.430 52 G N -0.246 108.588 108.800 0.058 0.000 2.543 52 G HA2 0.216 4.176 3.960 -0.000 0.000 0.290 52 G HA3 0.216 4.176 3.960 -0.000 0.000 0.290 52 G C -1.653 173.318 174.900 0.119 0.000 1.310 52 G CA -0.761 44.402 45.100 0.105 0.000 1.025 52 G HN 0.172 nan 8.290 nan 0.000 0.502 53 P HA 0.129 nan 4.420 nan 0.000 0.220 53 P C -0.084 177.318 177.300 0.169 0.000 1.154 53 P CA 0.396 63.579 63.100 0.137 0.000 0.837 53 P CB 0.450 32.237 31.700 0.145 0.000 0.815 54 F N 1.500 121.475 119.950 0.043 0.000 2.427 54 F HA 0.385 4.912 4.527 -0.000 0.000 0.346 54 F C 0.149 175.888 175.800 -0.101 0.000 1.120 54 F CA -1.185 56.802 58.000 -0.023 0.000 1.033 54 F CB 0.880 39.857 39.000 -0.038 0.000 1.126 54 F HN -0.364 nan 8.300 nan 0.000 0.462 55 K N 5.174 125.306 120.400 -0.447 0.000 2.408 55 K HA -0.167 4.153 4.320 -0.000 0.000 0.247 55 K C -0.818 175.562 176.600 -0.366 0.000 1.048 55 K CA 1.343 57.405 56.287 -0.376 0.000 1.139 55 K CB -0.537 31.673 32.500 -0.483 0.000 0.732 55 K HN 0.616 nan 8.250 nan 0.000 0.474 56 H N 0.954 120.006 119.070 -0.030 0.000 5.255 56 H HA -0.006 4.550 4.556 -0.000 0.000 0.606 56 H C 0.289 175.600 175.328 -0.028 0.000 1.516 56 H CA -0.425 55.621 56.048 -0.003 0.000 1.360 56 H CB -0.050 29.723 29.762 0.019 0.000 3.912 56 H HN 0.425 nan 8.280 nan 0.000 0.596 57 K N 0.807 121.226 120.400 0.032 0.000 2.374 57 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 57 K C 0.357 176.956 176.600 -0.002 0.000 1.044 57 K CA 1.398 57.682 56.287 -0.005 0.000 0.933 57 K CB 0.260 32.741 32.500 -0.031 0.000 0.745 57 K HN 0.453 nan 8.250 nan 0.000 0.474 58 D N -1.343 119.069 120.400 0.019 0.000 2.475 58 D HA 0.040 4.680 4.640 -0.000 0.000 0.286 58 D C -0.414 175.874 176.300 -0.021 0.000 1.205 58 D CA -0.329 53.667 54.000 -0.005 0.000 1.092 58 D CB -0.211 40.591 40.800 0.003 0.000 1.147 58 D HN -0.100 nan 8.370 nan 0.000 0.575 59 S N -0.518 115.158 115.700 -0.040 0.000 4.488 59 S HA -0.200 4.270 4.470 -0.000 0.000 0.231 59 S C 0.290 174.845 174.600 -0.075 0.000 0.639 59 S CA 0.581 58.745 58.200 -0.061 0.000 1.265 59 S CB -0.331 62.834 63.200 -0.058 0.000 2.200 59 S HN 0.289 nan 8.310 nan 0.000 0.336 60 R N 2.657 123.083 120.500 -0.124 0.000 3.322 60 R HA 0.725 5.064 4.340 -0.000 0.000 0.189 60 R C -0.238 175.946 176.300 -0.193 0.000 1.510 60 R CA -0.900 55.103 56.100 -0.161 0.000 0.827 60 R CB 0.552 30.712 30.300 -0.232 0.000 1.856 60 R HN 0.622 nan 8.270 nan 0.000 0.497 61 E N 1.408 121.434 120.200 -0.290 0.000 3.349 61 E HA 0.037 4.387 4.350 -0.000 0.000 0.381 61 E C -1.783 174.595 176.600 -0.370 0.000 1.019 61 E CA -0.206 56.048 56.400 -0.243 0.000 0.717 61 E CB 0.147 29.765 29.700 -0.137 0.000 1.362 61 E HN 0.753 nan 8.360 nan 0.000 0.458 62 H N 2.157 121.026 119.070 -0.334 0.000 2.573 62 H HA 0.809 5.365 4.556 0.000 0.000 0.351 62 H C -0.595 174.513 175.328 -0.367 0.000 1.163 62 H CA -0.958 54.791 56.048 -0.499 0.000 1.205 62 H CB 1.202 30.830 29.762 -0.223 0.000 1.605 62 H HN 0.178 nan 8.280 nan 0.000 0.525 63 F N -1.178 118.883 119.950 0.185 0.000 2.650 63 F HA 0.456 4.983 4.527 -0.000 0.000 0.320 63 F C -0.256 175.601 175.800 0.096 0.000 1.091 63 F CA -1.428 56.616 58.000 0.074 0.000 0.962 63 F CB 1.224 40.240 39.000 0.027 0.000 1.363 63 F HN 0.732 nan 8.300 nan 0.000 0.482 64 E N 0.401 120.796 120.200 0.326 0.000 2.586 64 E HA 0.803 5.153 4.350 -0.000 0.000 0.232 64 E C -1.780 174.900 176.600 0.134 0.000 0.854 64 E CA -1.148 55.409 56.400 0.262 0.000 0.938 64 E CB 1.993 31.772 29.700 0.131 0.000 1.518 64 E HN 0.558 nan 8.360 nan 0.000 0.400 65 L N 0.661 121.952 121.223 0.113 0.000 2.628 65 L HA 0.315 4.655 4.340 -0.000 0.000 0.258 65 L C -1.387 175.521 176.870 0.064 0.000 1.027 65 L CA -0.039 54.790 54.840 -0.018 0.000 0.910 65 L CB 1.278 43.306 42.059 -0.052 0.000 1.157 65 L HN 0.460 nan 8.230 nan 0.000 0.452 66 R N 2.093 122.628 120.500 0.058 0.000 2.298 66 R HA 0.460 4.800 4.340 -0.000 0.000 0.310 66 R C -0.361 176.052 176.300 0.188 0.000 1.068 66 R CA -0.317 55.792 56.100 0.015 0.000 0.957 66 R CB 1.010 31.183 30.300 -0.210 0.000 1.003 66 R HN 0.451 nan 8.270 nan 0.000 0.454 67 T N 4.384 119.015 114.554 0.129 0.000 3.151 67 T HA 0.135 4.485 4.350 -0.000 0.000 0.332 67 T C -0.466 174.264 174.700 0.051 0.000 1.245 67 T CA -0.514 61.679 62.100 0.154 0.000 1.019 67 T CB -0.324 68.607 68.868 0.105 0.000 1.109 67 T HN 0.417 nan 8.240 nan 0.000 0.621 68 H N 2.347 121.470 119.070 0.088 0.000 2.790 68 H HA 0.322 4.878 4.556 -0.000 0.000 0.358 68 H C 0.660 176.000 175.328 0.020 0.000 1.103 68 H CA 0.186 56.269 56.048 0.058 0.000 1.426 68 H CB 0.467 30.281 29.762 0.086 0.000 1.424 68 H HN 0.326 nan 8.280 nan 0.000 0.599 69 N N 1.680 120.466 118.700 0.144 0.000 2.265 69 N HA 0.518 5.258 4.740 -0.000 0.000 0.300 69 N C -0.826 174.721 175.510 0.063 0.000 1.148 69 N CA -0.795 52.298 53.050 0.073 0.000 0.772 69 N CB 2.459 40.970 38.487 0.039 0.000 1.434 69 N HN 0.480 nan 8.380 nan 0.000 0.481 70 R N 0.731 121.253 120.500 0.037 0.000 2.523 70 R HA 0.370 4.710 4.340 -0.000 0.000 0.278 70 R C -1.646 174.662 176.300 0.014 0.000 1.150 70 R CA -0.595 55.522 56.100 0.028 0.000 0.987 70 R CB 1.531 31.849 30.300 0.029 0.000 1.232 70 R HN 0.448 nan 8.270 nan 0.000 0.424 71 L N 3.473 124.703 121.223 0.012 0.000 2.342 71 L HA 0.826 5.166 4.340 -0.000 0.000 0.271 71 L C -1.458 175.414 176.870 0.005 0.000 1.008 71 L CA -0.637 54.207 54.840 0.006 0.000 0.818 71 L CB 2.313 44.376 42.059 0.006 0.000 1.296 71 L HN 0.379 nan 8.230 nan 0.000 0.427 72 V N 2.804 122.719 119.914 0.002 0.000 2.808 72 V HA 0.560 4.680 4.120 -0.000 0.000 0.308 72 V C -1.372 174.722 176.094 0.000 0.000 1.099 72 V CA -0.696 61.605 62.300 0.001 0.000 0.920 72 V CB 1.935 33.758 31.823 -0.000 0.000 1.014 72 V HN 0.726 nan 8.190 nan 0.000 0.425 73 D N 3.165 123.565 120.400 0.000 0.000 2.481 73 D HA 0.617 5.257 4.640 -0.000 0.000 0.244 73 D C -0.493 175.807 176.300 -0.000 0.000 1.057 73 D CA -0.229 53.771 54.000 -0.000 0.000 0.848 73 D CB 2.397 43.197 40.800 0.001 0.000 1.388 73 D HN 0.622 nan 8.370 nan 0.000 0.475 74 I N 1.493 122.062 120.570 -0.001 0.000 2.359 74 I HA 0.306 4.476 4.170 -0.000 0.000 0.284 74 I C 1.929 178.046 176.117 -0.001 0.000 1.018 74 I CA -0.826 60.473 61.300 -0.001 0.000 1.173 74 I CB 0.897 38.896 38.000 -0.002 0.000 1.326 74 I HN 0.418 nan 8.210 nan 0.000 0.462 75 I N 3.298 123.868 120.570 -0.000 0.000 2.421 75 I HA -0.303 3.866 4.170 -0.000 0.000 0.218 75 I C 0.721 176.838 176.117 -0.001 0.000 0.949 75 I CA 1.742 63.042 61.300 -0.000 0.000 1.269 75 I CB -0.503 37.497 38.000 -0.000 0.000 0.974 75 I HN 0.836 nan 8.210 nan 0.000 0.373 76 N N 2.364 121.064 118.700 -0.001 0.000 2.392 76 N HA 0.414 5.154 4.740 -0.000 0.000 0.283 76 N C -2.767 172.742 175.510 -0.001 0.000 1.003 76 N CA -2.562 50.488 53.050 -0.001 0.000 0.892 76 N CB 1.538 40.025 38.487 -0.001 0.000 1.193 76 N HN 0.153 nan 8.380 nan 0.000 0.487 77 P HA 0.091 nan 4.420 nan 0.000 0.268 77 P C -1.094 176.205 177.300 -0.001 0.000 1.282 77 P CA 0.001 63.100 63.100 -0.001 0.000 0.880 77 P CB 0.094 31.793 31.700 -0.001 0.000 0.971 78 N N 3.700 122.399 118.700 -0.002 0.000 2.495 78 N HA 0.228 4.968 4.740 -0.000 0.000 0.280 78 N C 1.348 176.857 175.510 -0.002 0.000 1.168 78 N CA -0.638 52.411 53.050 -0.002 0.000 0.978 78 N CB 1.252 39.738 38.487 -0.002 0.000 1.191 78 N HN 0.214 nan 8.380 nan 0.000 0.497 79 R N 1.070 121.569 120.500 -0.002 0.000 2.112 79 R HA 0.023 4.363 4.340 -0.000 0.000 0.216 79 R C 1.656 177.955 176.300 -0.002 0.000 1.080 79 R CA 0.717 56.816 56.100 -0.002 0.000 0.996 79 R CB -0.380 29.919 30.300 -0.002 0.000 0.902 79 R HN 0.618 nan 8.270 nan 0.000 0.449 80 K N 1.061 121.460 120.400 -0.002 0.000 2.360 80 K HA -0.116 4.204 4.320 -0.000 0.000 0.201 80 K C 1.563 178.162 176.600 -0.003 0.000 1.046 80 K CA 1.628 57.913 56.287 -0.002 0.000 0.945 80 K CB 0.133 32.632 32.500 -0.002 0.000 0.750 80 K HN 0.303 nan 8.250 nan 0.000 0.464 81 T N -0.509 114.044 114.554 -0.003 0.000 2.739 81 T HA -0.062 4.288 4.350 -0.000 0.000 0.246 81 T C 1.732 176.430 174.700 -0.003 0.000 1.058 81 T CA 0.643 62.742 62.100 -0.003 0.000 1.184 81 T CB -0.313 68.553 68.868 -0.003 0.000 0.887 81 T HN 0.019 nan 8.240 nan 0.000 0.408 82 I N 2.693 123.261 120.570 -0.003 0.000 2.597 82 I HA -0.103 4.067 4.170 -0.000 0.000 0.262 82 I C 2.193 178.308 176.117 -0.003 0.000 1.194 82 I CA 0.994 62.292 61.300 -0.003 0.000 1.437 82 I CB -1.813 36.186 38.000 -0.003 0.000 1.096 82 I HN 0.602 nan 8.210 nan 0.000 0.451 83 E N 1.150 121.348 120.200 -0.003 0.000 2.013 83 E HA -0.159 4.191 4.350 -0.000 0.000 0.194 83 E C 2.000 178.598 176.600 -0.004 0.000 0.973 83 E CA 0.567 56.965 56.400 -0.003 0.000 0.842 83 E CB -0.030 29.668 29.700 -0.003 0.000 0.801 83 E HN 0.435 nan 8.360 nan 0.000 0.476 84 Q N 0.479 120.277 119.800 -0.004 0.000 1.943 84 Q HA -0.255 4.085 4.340 -0.000 0.000 0.213 84 Q C 2.485 178.482 176.000 -0.005 0.000 1.017 84 Q CA 2.363 58.163 55.803 -0.004 0.000 0.874 84 Q CB -0.615 28.120 28.738 -0.004 0.000 0.960 84 Q HN 0.423 nan 8.270 nan 0.000 0.417 85 L N -0.035 121.185 121.223 -0.005 0.000 2.211 85 L HA -0.253 4.087 4.340 -0.000 0.000 0.216 85 L C 2.513 179.379 176.870 -0.006 0.000 1.092 85 L CA 0.825 55.661 54.840 -0.006 0.000 0.767 85 L CB -0.515 41.541 42.059 -0.006 0.000 0.894 85 L HN 0.389 nan 8.230 nan 0.000 0.437 86 M N 0.189 119.786 119.600 -0.005 0.000 2.358 86 M HA -0.109 4.371 4.480 -0.000 0.000 0.264 86 M C 1.483 177.780 176.300 -0.006 0.000 1.064 86 M CA 1.938 57.234 55.300 -0.005 0.000 1.093 86 M CB -0.479 32.118 32.600 -0.004 0.000 1.401 86 M HN 0.336 nan 8.290 nan 0.000 0.440 87 T N -3.510 111.041 114.554 -0.006 0.000 3.541 87 T HA 0.279 4.629 4.350 -0.000 0.000 0.309 87 T C -0.004 174.692 174.700 -0.006 0.000 0.973 87 T CA -0.468 61.628 62.100 -0.006 0.000 0.993 87 T CB -0.657 68.208 68.868 -0.005 0.000 1.206 87 T HN 0.143 nan 8.240 nan 0.000 0.489 88 L N 2.898 124.116 121.223 -0.007 0.000 3.064 88 L HA 0.438 4.778 4.340 -0.000 0.000 0.233 88 L C -0.856 176.009 176.870 -0.009 0.000 1.333 88 L CA -0.333 54.503 54.840 -0.008 0.000 1.140 88 L CB -0.303 41.752 42.059 -0.007 0.000 1.519 88 L HN 0.212 nan 8.230 nan 0.000 0.493 89 D N 1.791 122.186 120.400 -0.009 0.000 2.317 89 D HA 0.178 4.818 4.640 -0.000 0.000 0.252 89 D C 0.055 176.349 176.300 -0.011 0.000 1.174 89 D CA 0.063 54.056 54.000 -0.010 0.000 0.866 89 D CB 2.276 43.070 40.800 -0.010 0.000 1.127 89 D HN 0.159 nan 8.370 nan 0.000 0.467 90 L N 3.961 125.176 121.223 -0.013 0.000 2.980 90 L HA 0.205 4.545 4.340 -0.000 0.000 0.314 90 L C -2.468 174.391 176.870 -0.018 0.000 1.303 90 L CA -0.891 53.940 54.840 -0.014 0.000 0.785 90 L CB 0.984 43.034 42.059 -0.014 0.000 1.190 90 L HN 0.205 nan 8.230 nan 0.000 0.567 91 P HA 0.285 nan 4.420 nan 0.000 0.301 91 P C 0.452 177.740 177.300 -0.020 0.000 1.385 91 P CA -0.291 62.796 63.100 -0.022 0.000 0.902 91 P CB 1.870 33.555 31.700 -0.024 0.000 0.965 92 T N 2.043 116.585 114.554 -0.019 0.000 2.614 92 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 92 T C 1.155 175.850 174.700 -0.008 0.000 1.055 92 T CA 1.953 64.046 62.100 -0.012 0.000 1.162 92 T CB -0.658 68.204 68.868 -0.009 0.000 0.863 92 T HN 0.490 nan 8.240 nan 0.000 0.414 93 G N 1.279 110.074 108.800 -0.008 0.000 4.864 93 G HA2 0.551 4.511 3.960 -0.000 0.000 0.280 93 G HA3 0.551 4.511 3.960 -0.000 0.000 0.280 93 G C -0.878 174.000 174.900 -0.037 0.000 1.239 93 G CA -0.299 44.798 45.100 -0.004 0.000 0.951 93 G HN 0.463 nan 8.290 nan 0.000 0.583 94 V N -0.127 119.759 119.914 -0.046 0.000 2.864 94 V HA 0.742 4.862 4.120 -0.000 0.000 0.314 94 V C -0.844 175.211 176.094 -0.065 0.000 1.073 94 V CA -0.882 61.379 62.300 -0.066 0.000 0.956 94 V CB 2.276 34.069 31.823 -0.049 0.000 1.023 94 V HN 0.328 nan 8.190 nan 0.000 0.435 95 E N 3.035 123.188 120.200 -0.079 0.000 2.275 95 E HA 0.585 4.935 4.350 -0.000 0.000 0.270 95 E C -1.226 175.344 176.600 -0.050 0.000 0.882 95 E CA -0.558 55.803 56.400 -0.065 0.000 0.758 95 E CB 1.532 31.180 29.700 -0.086 0.000 1.195 95 E HN 0.613 nan 8.360 nan 0.000 0.419 96 I N 0.285 120.834 120.570 -0.035 0.000 2.750 96 I HA 0.711 4.881 4.170 -0.000 0.000 0.308 96 I C -0.425 175.679 176.117 -0.022 0.000 1.016 96 I CA -0.705 60.580 61.300 -0.026 0.000 1.098 96 I CB 1.665 39.654 38.000 -0.020 0.000 1.279 96 I HN 0.403 nan 8.210 nan 0.000 0.454 97 E N 2.859 123.048 120.200 -0.017 0.000 2.277 97 E HA 0.596 4.946 4.350 -0.000 0.000 0.266 97 E C -1.410 175.185 176.600 -0.010 0.000 0.901 97 E CA -0.767 55.625 56.400 -0.013 0.000 0.782 97 E CB 3.138 32.831 29.700 -0.012 0.000 1.228 97 E HN 0.631 nan 8.360 nan 0.000 0.424 98 I N 2.130 122.695 120.570 -0.008 0.000 2.406 98 I HA 0.303 4.473 4.170 -0.000 0.000 0.290 98 I C -0.890 175.224 176.117 -0.005 0.000 0.999 98 I CA -0.303 60.993 61.300 -0.006 0.000 1.124 98 I CB 0.722 38.718 38.000 -0.006 0.000 1.289 98 I HN 0.119 nan 8.210 nan 0.000 0.441 99 K N 3.874 124.272 120.400 -0.004 0.000 2.551 99 K HA 0.693 5.013 4.320 -0.000 0.000 0.269 99 K C -1.080 175.519 176.600 -0.002 0.000 0.949 99 K CA -0.809 55.477 56.287 -0.003 0.000 0.849 99 K CB 2.161 34.660 32.500 -0.002 0.000 1.411 99 K HN 0.531 nan 8.250 nan 0.000 0.432 100 T N 0.000 114.553 114.554 -0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.001 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658