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 1pnx_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.608 32.600 0.013 0.000 1.302 2 V N 5.994 125.910 119.914 0.004 0.000 2.540 2 V HA 0.354 4.474 4.120 -0.000 0.000 0.297 2 V C -0.537 175.538 176.094 -0.033 0.000 1.024 2 V CA 0.829 63.112 62.300 -0.030 0.000 1.105 2 V CB 0.608 32.412 31.823 -0.031 0.000 0.938 2 V HN 0.902 nan 8.190 nan 0.000 0.482 3 K N 5.961 126.325 120.400 -0.060 0.000 2.352 3 K HA 0.636 4.955 4.320 -0.000 0.000 0.240 3 K C -1.140 175.414 176.600 -0.077 0.000 1.017 3 K CA -0.931 55.331 56.287 -0.042 0.000 0.851 3 K CB 2.487 34.978 32.500 -0.015 0.000 1.261 3 K HN 0.623 nan 8.250 nan 0.000 0.451 4 I N 3.094 123.643 120.570 -0.034 0.000 2.420 4 I HA 0.338 4.508 4.170 -0.000 0.000 0.282 4 I C -0.054 176.059 176.117 -0.006 0.000 1.019 4 I CA -0.543 60.735 61.300 -0.036 0.000 1.130 4 I CB 1.057 39.061 38.000 0.008 0.000 1.262 4 I HN 0.564 nan 8.210 nan 0.000 0.454 5 R N 4.568 125.064 120.500 -0.006 0.000 2.833 5 R HA 0.688 5.028 4.340 -0.000 0.000 0.264 5 R C -1.866 174.470 176.300 0.060 0.000 1.084 5 R CA -0.989 55.127 56.100 0.027 0.000 0.960 5 R CB 1.174 31.496 30.300 0.035 0.000 1.245 5 R HN 0.176 nan 8.270 nan 0.000 0.456 6 L N 0.684 121.973 121.223 0.110 0.000 2.399 6 L HA 0.650 4.990 4.340 -0.000 0.000 0.266 6 L C -0.231 176.811 176.870 0.286 0.000 1.114 6 L CA -0.096 54.884 54.840 0.234 0.000 0.804 6 L CB 1.511 43.718 42.059 0.248 0.000 1.146 6 L HN 0.873 nan 8.230 nan 0.000 0.451 7 A N 2.492 125.528 122.820 0.360 0.000 2.357 7 A HA 0.524 4.844 4.320 -0.000 0.000 0.295 7 A C -0.358 177.352 177.584 0.211 0.000 1.121 7 A CA -0.766 51.439 52.037 0.280 0.000 0.742 7 A CB 0.709 19.921 19.000 0.354 0.000 1.181 7 A HN 0.515 nan 8.150 nan 0.000 0.454 8 R N 1.863 122.334 120.500 -0.049 0.000 2.480 8 R HA 0.144 4.484 4.340 -0.000 0.000 0.303 8 R C -0.917 175.179 176.300 -0.340 0.000 0.985 8 R CA 0.628 56.539 56.100 -0.315 0.000 1.051 8 R CB -0.189 29.940 30.300 -0.286 0.000 0.935 8 R HN 0.753 nan 8.270 nan 0.000 0.410 9 F N 0.660 120.509 119.950 -0.169 0.000 2.856 9 F HA 0.194 4.721 4.527 -0.000 0.000 0.338 9 F C 1.614 177.373 175.800 -0.069 0.000 1.100 9 F CA 0.024 57.983 58.000 -0.068 0.000 1.150 9 F CB 0.654 39.650 39.000 -0.008 0.000 1.101 9 F HN 0.671 nan 8.300 nan 0.000 0.548 10 G N 0.556 109.382 108.800 0.043 0.000 2.713 10 G HA2 0.302 4.262 3.960 -0.000 0.000 0.170 10 G HA3 0.302 4.262 3.960 -0.000 0.000 0.170 10 G C 0.085 174.990 174.900 0.008 0.000 1.724 10 G CA 0.978 46.130 45.100 0.085 0.000 0.892 10 G HN 0.382 nan 8.290 nan 0.000 0.376 11 S N -2.999 112.695 115.700 -0.010 0.000 2.663 11 S HA 0.316 4.786 4.470 -0.000 0.000 0.264 11 S C -1.021 173.545 174.600 -0.056 0.000 1.112 11 S CA -0.755 57.422 58.200 -0.037 0.000 0.823 11 S CB 1.185 64.373 63.200 -0.019 0.000 1.111 11 S HN 0.538 nan 8.310 nan 0.000 0.476 12 K N 0.886 121.232 120.400 -0.091 0.000 2.453 12 K HA 0.025 4.345 4.320 -0.000 0.000 0.280 12 K C -0.030 176.500 176.600 -0.117 0.000 1.045 12 K CA 0.665 56.832 56.287 -0.200 0.000 1.059 12 K CB -0.297 32.073 32.500 -0.218 0.000 0.901 12 K HN 0.756 nan 8.250 nan 0.000 0.475 13 H N 0.279 119.347 119.070 -0.004 0.000 3.612 13 H HA -0.218 4.338 4.556 -0.000 0.000 0.212 13 H C -0.317 175.017 175.328 0.009 0.000 1.041 13 H CA 1.316 57.364 56.048 0.000 0.000 1.205 13 H CB -1.134 28.628 29.762 -0.000 0.000 1.159 13 H HN 0.623 nan 8.280 nan 0.000 0.323 14 N N 0.767 119.529 118.700 0.103 0.000 2.642 14 N HA 0.153 4.893 4.740 -0.000 0.000 0.308 14 N C -2.755 172.859 175.510 0.173 0.000 1.914 14 N CA -1.371 51.759 53.050 0.134 0.000 0.893 14 N CB 0.803 39.373 38.487 0.139 0.000 1.322 14 N HN 0.066 nan 8.380 nan 0.000 0.490 15 P HA 0.089 nan 4.420 nan 0.000 0.268 15 P C -1.022 176.207 177.300 -0.118 0.000 1.205 15 P CA 0.382 63.435 63.100 -0.077 0.000 0.771 15 P CB 0.753 32.393 31.700 -0.100 0.000 0.858 16 H N 0.983 119.931 119.070 -0.203 0.000 3.181 16 H HA 0.359 4.915 4.556 -0.000 0.000 0.331 16 H C -0.522 174.792 175.328 -0.023 0.000 0.988 16 H CA -0.162 55.867 56.048 -0.033 0.000 1.449 16 H CB 0.287 30.056 29.762 0.012 0.000 1.749 16 H HN 0.275 nan 8.280 nan 0.000 0.501 17 Y N 1.116 121.521 120.300 0.176 0.000 2.392 17 Y HA 0.527 5.077 4.550 -0.000 0.000 0.323 17 Y C 0.654 176.719 175.900 0.275 0.000 1.291 17 Y CA -0.726 57.525 58.100 0.251 0.000 1.345 17 Y CB 1.010 39.620 38.460 0.249 0.000 1.320 17 Y HN 0.313 nan 8.280 nan 0.000 0.518 18 R N 1.690 122.429 120.500 0.398 0.000 2.412 18 R HA 0.391 4.731 4.340 -0.000 0.000 0.304 18 R C -1.291 175.074 176.300 0.109 0.000 1.066 18 R CA -0.493 55.724 56.100 0.196 0.000 0.923 18 R CB 0.872 31.167 30.300 -0.010 0.000 1.156 18 R HN 0.644 nan 8.270 nan 0.000 0.513 19 I N 3.741 124.380 120.570 0.115 0.000 2.872 19 I HA -0.073 4.097 4.170 -0.000 0.000 0.287 19 I C 0.122 176.197 176.117 -0.070 0.000 1.197 19 I CA 0.679 62.001 61.300 0.037 0.000 1.390 19 I CB 0.140 38.154 38.000 0.023 0.000 1.400 19 I HN 0.182 nan 8.210 nan 0.000 0.544 20 V N 7.431 127.282 119.914 -0.104 0.000 3.001 20 V HA 0.383 4.503 4.120 -0.000 0.000 0.314 20 V C -0.219 175.771 176.094 -0.175 0.000 1.099 20 V CA -0.697 61.471 62.300 -0.221 0.000 0.989 20 V CB 2.726 34.349 31.823 -0.333 0.000 1.040 20 V HN 0.285 nan 8.190 nan 0.000 0.434 21 V N 2.867 122.636 119.914 -0.243 0.000 2.275 21 V HA 0.507 4.627 4.120 -0.000 0.000 0.272 21 V C 0.162 176.089 176.094 -0.278 0.000 1.028 21 V CA 0.051 62.109 62.300 -0.403 0.000 0.810 21 V CB 1.034 32.273 31.823 -0.974 0.000 1.043 21 V HN 0.995 nan 8.190 nan 0.000 0.453 22 T N 2.298 116.760 114.554 -0.153 0.000 2.858 22 T HA 0.352 4.702 4.350 -0.000 0.000 0.285 22 T C -1.138 173.520 174.700 -0.069 0.000 1.052 22 T CA -0.571 61.496 62.100 -0.055 0.000 1.009 22 T CB 1.907 70.807 68.868 0.053 0.000 1.241 22 T HN 0.668 nan 8.240 nan 0.000 0.542 23 D N 0.529 120.913 120.400 -0.026 0.000 2.256 23 D HA 0.392 5.032 4.640 -0.000 0.000 0.250 23 D C 1.266 177.565 176.300 -0.002 0.000 1.093 23 D CA 0.007 53.997 54.000 -0.017 0.000 0.882 23 D CB 1.760 42.559 40.800 -0.002 0.000 1.185 23 D HN 0.648 nan 8.370 nan 0.000 0.437 24 A N 5.026 127.845 122.820 -0.001 0.000 2.009 24 A HA -0.251 4.069 4.320 -0.000 0.000 0.222 24 A C 1.968 179.559 177.584 0.011 0.000 1.175 24 A CA 1.449 53.490 52.037 0.006 0.000 0.651 24 A CB -0.318 18.686 19.000 0.007 0.000 0.815 24 A HN 0.742 nan 8.150 nan 0.000 0.459 25 R N -0.872 119.634 120.500 0.010 0.000 2.307 25 R HA 0.072 4.412 4.340 -0.000 0.000 0.199 25 R C 0.783 177.091 176.300 0.013 0.000 1.000 25 R CA 0.061 56.168 56.100 0.011 0.000 1.023 25 R CB -0.030 30.276 30.300 0.010 0.000 0.908 25 R HN 0.425 nan 8.270 nan 0.000 0.473 26 R N 1.593 122.104 120.500 0.018 0.000 2.649 26 R HA 0.133 4.473 4.340 -0.000 0.000 0.270 26 R C 0.196 176.510 176.300 0.023 0.000 1.105 26 R CA -0.221 55.892 56.100 0.021 0.000 1.193 26 R CB 0.500 30.819 30.300 0.033 0.000 1.120 26 R HN 0.008 nan 8.270 nan 0.000 0.561 27 K N 1.169 121.580 120.400 0.018 0.000 2.336 27 K HA -0.078 4.242 4.320 -0.000 0.000 0.262 27 K C 1.464 178.080 176.600 0.027 0.000 0.992 27 K CA 0.208 56.502 56.287 0.012 0.000 0.927 27 K CB 0.432 32.931 32.500 -0.002 0.000 0.956 27 K HN 0.585 nan 8.250 nan 0.000 0.495 28 R N 0.367 120.879 120.500 0.021 0.000 2.115 28 R HA -0.095 4.245 4.340 -0.000 0.000 0.230 28 R C 0.143 176.470 176.300 0.045 0.000 1.111 28 R CA 1.542 57.667 56.100 0.042 0.000 0.976 28 R CB 0.052 30.377 30.300 0.041 0.000 0.870 28 R HN 0.459 nan 8.270 nan 0.000 0.445 29 D N 0.732 121.124 120.400 -0.014 0.000 2.388 29 D HA 0.184 4.824 4.640 -0.000 0.000 0.221 29 D C 0.409 176.707 176.300 -0.004 0.000 1.133 29 D CA 0.326 54.278 54.000 -0.079 0.000 0.831 29 D CB 0.748 41.413 40.800 -0.226 0.000 0.962 29 D HN 0.436 nan 8.370 nan 0.000 0.502 30 G N 0.176 109.007 108.800 0.051 0.000 2.508 30 G HA2 0.105 4.065 3.960 -0.000 0.000 0.278 30 G HA3 0.105 4.065 3.960 -0.000 0.000 0.278 30 G C -0.028 174.920 174.900 0.080 0.000 1.389 30 G CA -0.658 44.470 45.100 0.047 0.000 1.050 30 G HN 0.056 nan 8.290 nan 0.000 0.522 31 K N 0.298 120.700 120.400 0.004 0.000 2.402 31 K HA 0.178 4.498 4.320 -0.000 0.000 0.285 31 K C -0.450 176.131 176.600 -0.031 0.000 1.054 31 K CA -0.271 55.960 56.287 -0.094 0.000 1.001 31 K CB -0.067 32.378 32.500 -0.092 0.000 0.946 31 K HN 0.470 nan 8.250 nan 0.000 0.473 32 Y N 2.351 122.676 120.300 0.041 0.000 2.408 32 Y HA 0.308 4.858 4.550 -0.000 0.000 0.324 32 Y C 0.984 176.873 175.900 -0.018 0.000 1.302 32 Y CA -1.064 57.038 58.100 0.004 0.000 1.384 32 Y CB 0.290 38.760 38.460 0.015 0.000 1.367 32 Y HN 0.345 nan 8.280 nan 0.000 0.525 33 I N -0.555 120.113 120.570 0.163 0.000 2.703 33 I HA 0.103 4.273 4.170 -0.000 0.000 0.259 33 I C 0.332 176.547 176.117 0.162 0.000 1.151 33 I CA 0.941 62.278 61.300 0.062 0.000 1.470 33 I CB 0.224 38.148 38.000 -0.127 0.000 1.112 33 I HN 0.765 nan 8.210 nan 0.000 0.437 34 E N 0.636 120.972 120.200 0.228 0.000 2.388 34 E HA 0.223 4.573 4.350 -0.000 0.000 0.281 34 E C -1.327 175.347 176.600 0.123 0.000 1.046 34 E CA -0.710 55.847 56.400 0.263 0.000 0.825 34 E CB 1.672 31.544 29.700 0.287 0.000 1.243 34 E HN -0.102 nan 8.360 nan 0.000 0.438 35 K N 3.504 123.966 120.400 0.104 0.000 2.130 35 K HA 0.460 4.780 4.320 -0.000 0.000 0.268 35 K C 0.544 177.155 176.600 0.018 0.000 0.983 35 K CA -0.271 55.953 56.287 -0.105 0.000 0.893 35 K CB 0.717 33.180 32.500 -0.062 0.000 1.066 35 K HN 0.556 nan 8.250 nan 0.000 0.450 36 I N -0.840 119.727 120.570 -0.006 0.000 4.541 36 I HA 0.446 4.616 4.170 -0.000 0.000 0.337 36 I C 0.243 176.366 176.117 0.010 0.000 1.338 36 I CA -0.625 60.702 61.300 0.046 0.000 1.244 36 I CB 1.196 39.252 38.000 0.094 0.000 1.417 36 I HN 0.657 nan 8.210 nan 0.000 0.501 37 G N 1.287 110.092 108.800 0.008 0.000 2.349 37 G HA2 0.484 4.444 3.960 -0.000 0.000 0.294 37 G HA3 0.484 4.444 3.960 -0.000 0.000 0.294 37 G C -2.147 172.814 174.900 0.102 0.000 1.380 37 G CA -0.284 44.804 45.100 -0.021 0.000 0.811 37 G HN 0.339 nan 8.290 nan 0.000 0.519 38 Y N -1.821 118.526 120.300 0.078 0.000 2.638 38 Y HA 0.851 5.401 4.550 -0.000 0.000 0.335 38 Y C -1.772 174.289 175.900 0.268 0.000 1.155 38 Y CA -2.273 55.916 58.100 0.149 0.000 1.046 38 Y CB 1.796 40.322 38.460 0.110 0.000 1.303 38 Y HN 1.180 nan 8.280 nan 0.000 0.460 39 Y N 1.787 122.336 120.300 0.414 0.000 2.401 39 Y HA 0.499 5.049 4.550 -0.000 0.000 0.330 39 Y C -1.996 174.133 175.900 0.381 0.000 1.071 39 Y CA -1.877 56.428 58.100 0.341 0.000 1.049 39 Y CB 1.919 40.502 38.460 0.204 0.000 1.239 39 Y HN 0.843 nan 8.280 nan 0.000 0.437 40 D N 8.554 129.014 120.400 0.100 0.000 2.473 40 D HA 0.398 5.038 4.640 -0.000 0.000 0.226 40 D C -2.134 173.822 176.300 -0.572 0.000 1.089 40 D CA -2.596 51.253 54.000 -0.252 0.000 0.883 40 D CB 1.933 42.763 40.800 0.051 0.000 1.029 40 D HN 0.350 nan 8.370 nan 0.000 0.517 41 P HA -0.148 nan 4.420 nan 0.000 0.217 41 P C 0.575 177.655 177.300 -0.366 0.000 1.151 41 P CA 1.272 63.974 63.100 -0.665 0.000 0.849 41 P CB 0.215 31.723 31.700 -0.320 0.000 0.787 42 R N -0.993 119.309 120.500 -0.330 0.000 2.388 42 R HA 0.144 4.484 4.340 -0.000 0.000 0.247 42 R C 0.046 176.155 176.300 -0.320 0.000 0.931 42 R CA -0.224 55.715 56.100 -0.269 0.000 1.082 42 R CB -0.269 29.932 30.300 -0.164 0.000 1.135 42 R HN 0.031 nan 8.270 nan 0.000 0.525 43 K N 0.608 120.730 120.400 -0.464 0.000 3.602 43 K HA -0.190 4.130 4.320 -0.000 0.000 0.274 43 K C 0.851 177.367 176.600 -0.140 0.000 0.864 43 K CA 1.249 57.218 56.287 -0.531 0.000 0.682 43 K CB -1.926 29.843 32.500 -1.217 0.000 1.576 43 K HN 0.419 nan 8.250 nan 0.000 0.447 44 T N -3.360 111.179 114.554 -0.026 0.000 3.113 44 T HA -0.046 4.304 4.350 -0.000 0.000 0.263 44 T C 0.820 175.577 174.700 0.095 0.000 1.143 44 T CA 0.790 62.909 62.100 0.032 0.000 1.090 44 T CB -0.248 68.655 68.868 0.058 0.000 0.922 44 T HN 0.558 nan 8.240 nan 0.000 0.521 45 T N -2.176 112.479 114.554 0.169 0.000 2.883 45 T HA 0.527 4.877 4.350 -0.000 0.000 0.301 45 T C -2.504 172.372 174.700 0.293 0.000 1.158 45 T CA -1.598 60.618 62.100 0.194 0.000 1.007 45 T CB 2.116 71.094 68.868 0.184 0.000 1.186 45 T HN -0.233 nan 8.240 nan 0.000 0.499 46 P HA -0.017 nan 4.420 nan 0.000 0.223 46 P C 0.117 177.523 177.300 0.176 0.000 1.144 46 P CA 1.043 64.273 63.100 0.217 0.000 0.783 46 P CB 0.048 31.823 31.700 0.126 0.000 0.771 47 D N 0.375 120.888 120.400 0.189 0.000 2.736 47 D HA 0.034 4.674 4.640 -0.000 0.000 0.293 47 D C 0.622 177.083 176.300 0.268 0.000 1.241 47 D CA -0.918 53.161 54.000 0.133 0.000 0.965 47 D CB -0.558 40.335 40.800 0.155 0.000 0.992 47 D HN 0.246 nan 8.370 nan 0.000 0.510 48 W N 3.149 124.544 121.300 0.158 0.000 3.325 48 W HA 0.404 5.064 4.660 -0.000 0.000 0.370 48 W C -0.854 175.793 176.519 0.213 0.000 1.169 48 W CA -0.717 56.749 57.345 0.201 0.000 1.874 48 W CB -0.080 29.464 29.460 0.139 0.000 1.076 48 W HN 0.140 nan 8.180 nan 0.000 0.684 49 L N 1.861 123.023 121.223 -0.103 0.000 2.929 49 L HA 0.341 4.681 4.340 -0.000 0.000 0.246 49 L C -0.867 175.739 176.870 -0.440 0.000 0.960 49 L CA -0.548 54.149 54.840 -0.237 0.000 1.056 49 L CB 0.773 42.630 42.059 -0.337 0.000 1.437 49 L HN -0.009 nan 8.230 nan 0.000 0.514 50 K N 3.010 122.974 120.400 -0.728 0.000 2.118 50 K HA 0.805 5.125 4.320 -0.000 0.000 0.254 50 K C -0.629 175.729 176.600 -0.403 0.000 0.961 50 K CA -0.553 55.385 56.287 -0.581 0.000 0.876 50 K CB 1.922 33.974 32.500 -0.748 0.000 1.077 50 K HN 0.406 nan 8.250 nan 0.000 0.440 51 V N 0.921 120.688 119.914 -0.245 0.000 3.356 51 V HA -0.025 4.095 4.120 -0.000 0.000 0.274 51 V C -0.601 175.432 176.094 -0.102 0.000 1.631 51 V CA 0.353 62.553 62.300 -0.166 0.000 1.025 51 V CB 0.014 31.741 31.823 -0.161 0.000 0.840 51 V HN 1.116 nan 8.190 nan 0.000 0.419 52 D N 1.384 121.731 120.400 -0.089 0.000 2.802 52 D HA -0.198 4.442 4.640 -0.000 0.000 0.229 52 D C 1.168 177.442 176.300 -0.043 0.000 1.203 52 D CA 0.886 54.858 54.000 -0.047 0.000 0.712 52 D CB -0.593 40.200 40.800 -0.011 0.000 0.973 52 D HN 0.577 nan 8.370 nan 0.000 0.407 53 V N 0.008 119.878 119.914 -0.073 0.000 2.546 53 V HA -0.295 3.825 4.120 -0.000 0.000 0.254 53 V C 2.079 178.138 176.094 -0.058 0.000 1.076 53 V CA 2.454 64.699 62.300 -0.090 0.000 1.087 53 V CB -0.358 31.395 31.823 -0.116 0.000 0.674 53 V HN 0.459 nan 8.190 nan 0.000 0.470 54 E N 1.405 121.582 120.200 -0.037 0.000 2.033 54 E HA -0.232 4.118 4.350 -0.000 0.000 0.199 54 E C 2.354 178.959 176.600 0.008 0.000 1.011 54 E CA 2.145 58.532 56.400 -0.022 0.000 0.815 54 E CB -0.498 29.188 29.700 -0.024 0.000 0.755 54 E HN 0.587 nan 8.360 nan 0.000 0.451 55 R N 0.190 120.709 120.500 0.033 0.000 2.073 55 R HA -0.073 4.267 4.340 -0.000 0.000 0.234 55 R C 2.342 178.747 176.300 0.175 0.000 1.134 55 R CA 1.172 57.332 56.100 0.099 0.000 0.952 55 R CB -1.029 29.357 30.300 0.144 0.000 0.850 55 R HN 0.328 nan 8.270 nan 0.000 0.433 56 A N 1.754 124.653 122.820 0.133 0.000 1.859 56 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 56 A C 2.225 179.859 177.584 0.082 0.000 1.209 56 A CA 2.074 54.187 52.037 0.126 0.000 0.639 56 A CB -0.732 18.256 19.000 -0.019 0.000 0.835 56 A HN 0.320 nan 8.150 nan 0.000 0.450 57 R N -2.182 118.313 120.500 -0.007 0.000 2.174 57 R HA -0.247 4.093 4.340 -0.000 0.000 0.253 57 R C 2.146 178.435 176.300 -0.018 0.000 1.165 57 R CA 2.000 58.083 56.100 -0.028 0.000 0.984 57 R CB -0.665 29.611 30.300 -0.040 0.000 0.873 57 R HN 0.802 nan 8.270 nan 0.000 0.456 58 Y N -0.326 119.912 120.300 -0.104 0.000 2.133 58 Y HA -0.263 4.287 4.550 -0.000 0.000 0.287 58 Y C 1.908 177.666 175.900 -0.236 0.000 1.134 58 Y CA 1.454 59.422 58.100 -0.220 0.000 1.133 58 Y CB -0.362 37.876 38.460 -0.369 0.000 0.987 58 Y HN 0.041 nan 8.280 nan 0.000 0.502 59 W N 0.616 121.793 121.300 -0.204 0.000 2.335 59 W HA -0.219 4.441 4.660 -0.000 0.000 0.311 59 W C 2.238 178.620 176.519 -0.227 0.000 1.213 59 W CA 1.481 58.672 57.345 -0.256 0.000 1.274 59 W CB -0.507 28.937 29.460 -0.026 0.000 1.148 59 W HN 0.088 nan 8.180 nan 0.000 0.498 60 L N -0.217 121.052 121.223 0.077 0.000 2.079 60 L HA -0.266 4.074 4.340 -0.000 0.000 0.210 60 L C 2.611 179.456 176.870 -0.042 0.000 1.081 60 L CA 1.478 56.348 54.840 0.049 0.000 0.752 60 L CB -1.265 40.836 42.059 0.070 0.000 0.896 60 L HN -0.041 nan 8.230 nan 0.000 0.433 61 S N -0.136 115.474 115.700 -0.152 0.000 2.440 61 S HA -0.119 4.351 4.470 -0.000 0.000 0.240 61 S C 1.053 175.533 174.600 -0.199 0.000 1.014 61 S CA 1.313 59.399 58.200 -0.190 0.000 0.980 61 S CB -0.157 62.872 63.200 -0.285 0.000 0.775 61 S HN 0.274 nan 8.310 nan 0.000 0.499 62 V N -1.043 118.743 119.914 -0.214 0.000 2.656 62 V HA 0.684 4.804 4.120 -0.000 0.000 0.312 62 V C 0.989 177.088 176.094 0.009 0.000 1.181 62 V CA -0.337 61.893 62.300 -0.117 0.000 1.250 62 V CB -0.462 31.249 31.823 -0.187 0.000 1.468 62 V HN 0.404 nan 8.190 nan 0.000 0.651 63 G N 0.725 109.539 108.800 0.023 0.000 2.195 63 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.246 63 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.246 63 G C 0.548 175.490 174.900 0.071 0.000 0.984 63 G CA 0.136 45.265 45.100 0.049 0.000 0.633 63 G HN 1.682 nan 8.290 nan 0.000 0.525 64 A N -0.180 122.707 122.820 0.111 0.000 2.548 64 A HA 0.542 4.862 4.320 -0.000 0.000 0.247 64 A C 0.408 178.036 177.584 0.073 0.000 1.067 64 A CA 1.146 53.245 52.037 0.103 0.000 0.757 64 A CB 0.366 19.474 19.000 0.181 0.000 0.996 64 A HN 0.651 nan 8.150 nan 0.000 0.504 65 Q N 3.028 122.855 119.800 0.046 0.000 2.357 65 Q HA 0.416 4.756 4.340 -0.000 0.000 0.266 65 Q C -2.546 173.477 176.000 0.038 0.000 1.021 65 Q CA -2.033 53.795 55.803 0.042 0.000 0.784 65 Q CB 2.023 30.777 28.738 0.026 0.000 1.243 65 Q HN 0.553 nan 8.270 nan 0.000 0.465 66 P HA 0.068 nan 4.420 nan 0.000 0.276 66 P C -0.477 176.842 177.300 0.031 0.000 1.230 66 P CA -0.257 62.875 63.100 0.054 0.000 0.776 66 P CB 1.086 32.850 31.700 0.107 0.000 0.888 67 T N 2.222 116.789 114.554 0.021 0.000 2.791 67 T HA -0.028 4.322 4.350 -0.000 0.000 0.323 67 T C 1.341 176.044 174.700 0.004 0.000 1.082 67 T CA 0.164 62.271 62.100 0.011 0.000 1.084 67 T CB 0.107 68.982 68.868 0.011 0.000 0.992 67 T HN 0.422 nan 8.240 nan 0.000 0.547 68 D N 1.269 121.665 120.400 -0.006 0.000 2.077 68 D HA -0.088 4.552 4.640 -0.000 0.000 0.193 68 D C 2.303 178.589 176.300 -0.024 0.000 0.989 68 D CA 1.545 55.534 54.000 -0.017 0.000 0.831 68 D CB -0.626 40.161 40.800 -0.021 0.000 0.979 68 D HN 0.546 nan 8.370 nan 0.000 0.449 69 T N 1.076 115.609 114.554 -0.035 0.000 2.760 69 T HA -0.188 4.162 4.350 -0.000 0.000 0.269 69 T C 1.894 176.545 174.700 -0.082 0.000 1.047 69 T CA 1.568 63.627 62.100 -0.068 0.000 1.139 69 T CB -0.272 68.545 68.868 -0.084 0.000 0.855 69 T HN 0.221 nan 8.240 nan 0.000 0.471 70 A N 1.505 124.301 122.820 -0.041 0.000 1.898 70 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 70 A C 2.297 179.888 177.584 0.011 0.000 1.181 70 A CA 1.682 53.704 52.037 -0.026 0.000 0.620 70 A CB -0.573 18.431 19.000 0.006 0.000 0.819 70 A HN 0.456 nan 8.150 nan 0.000 0.442 71 R N -0.220 120.312 120.500 0.053 0.000 2.081 71 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 71 R C 2.403 178.790 176.300 0.146 0.000 1.131 71 R CA 1.599 57.792 56.100 0.155 0.000 0.960 71 R CB -0.350 29.995 30.300 0.075 0.000 0.856 71 R HN 0.522 nan 8.270 nan 0.000 0.436 72 R N 0.780 121.297 120.500 0.028 0.000 2.152 72 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 72 R C 1.918 178.204 176.300 -0.023 0.000 1.117 72 R CA 1.360 57.460 56.100 -0.001 0.000 0.981 72 R CB -0.157 30.117 30.300 -0.043 0.000 0.870 72 R HN 0.348 nan 8.270 nan 0.000 0.451 73 L N 0.246 121.424 121.223 -0.076 0.000 2.202 73 L HA -0.029 4.311 4.340 -0.000 0.000 0.205 73 L C 2.416 179.238 176.870 -0.081 0.000 1.083 73 L CA 0.416 55.171 54.840 -0.142 0.000 0.790 73 L CB -0.275 41.630 42.059 -0.257 0.000 0.942 73 L HN 0.178 nan 8.230 nan 0.000 0.452 74 L N -0.210 121.000 121.223 -0.021 0.000 2.131 74 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 74 L C 2.791 179.637 176.870 -0.040 0.000 1.092 74 L CA 1.195 55.995 54.840 -0.066 0.000 0.759 74 L CB -0.518 41.500 42.059 -0.069 0.000 0.903 74 L HN 0.303 nan 8.230 nan 0.000 0.435 75 R N 0.091 120.707 120.500 0.194 0.000 2.066 75 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 75 R C 2.340 178.683 176.300 0.071 0.000 1.131 75 R CA 1.339 57.604 56.100 0.275 0.000 0.955 75 R CB -0.091 30.371 30.300 0.270 0.000 0.851 75 R HN 0.394 nan 8.270 nan 0.000 0.432 76 Q N -0.532 119.274 119.800 0.010 0.000 2.133 76 Q HA -0.163 4.177 4.340 -0.000 0.000 0.208 76 Q C 1.295 177.246 176.000 -0.081 0.000 0.991 76 Q CA 1.705 57.484 55.803 -0.041 0.000 0.867 76 Q CB -0.084 28.609 28.738 -0.076 0.000 0.911 76 Q HN 0.380 nan 8.270 nan 0.000 0.417 77 A N 0.253 123.008 122.820 -0.109 0.000 2.476 77 A HA 0.352 4.672 4.320 -0.000 0.000 0.263 77 A C 0.877 178.391 177.584 -0.116 0.000 1.342 77 A CA 0.402 52.360 52.037 -0.131 0.000 0.926 77 A CB -0.587 18.317 19.000 -0.159 0.000 1.019 77 A HN 0.374 nan 8.150 nan 0.000 0.515 78 G N -0.648 108.105 108.800 -0.078 0.000 2.357 78 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.282 78 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.282 78 G C 0.590 175.406 174.900 -0.141 0.000 0.910 78 G CA 0.438 45.501 45.100 -0.062 0.000 1.267 78 G HN 0.696 nan 8.290 nan 0.000 0.476 79 V N -0.622 119.113 119.914 -0.298 0.000 3.052 79 V HA 0.102 4.222 4.120 -0.000 0.000 0.254 79 V C 2.144 177.904 176.094 -0.557 0.000 1.100 79 V CA 1.835 63.836 62.300 -0.499 0.000 1.112 79 V CB -0.422 30.929 31.823 -0.786 0.000 0.738 79 V HN 0.558 nan 8.190 nan 0.000 0.469 80 F N -0.357 119.581 119.950 -0.020 0.000 2.559 80 F HA 0.283 4.810 4.527 -0.000 0.000 0.286 80 F C 1.426 177.216 175.800 -0.016 0.000 1.108 80 F CA -0.424 57.566 58.000 -0.017 0.000 1.436 80 F CB 0.000 38.989 39.000 -0.018 0.000 1.130 80 F HN -0.128 nan 8.300 nan 0.000 0.584 81 R N 3.296 123.876 120.500 0.134 0.000 2.614 81 R HA -0.133 4.207 4.340 -0.000 0.000 0.335 81 R C 0.668 176.996 176.300 0.045 0.000 0.859 81 R CA 0.359 56.502 56.100 0.072 0.000 1.123 81 R CB 0.094 30.413 30.300 0.033 0.000 0.887 81 R HN 0.506 nan 8.270 nan 0.000 0.407 82 Q N 2.600 122.428 119.800 0.048 0.000 2.247 82 Q HA 0.088 4.428 4.340 -0.000 0.000 0.204 82 Q C -0.412 175.598 176.000 0.017 0.000 0.872 82 Q CA -0.612 55.210 55.803 0.032 0.000 0.951 82 Q CB 0.416 29.178 28.738 0.040 0.000 1.099 82 Q HN 0.551 nan 8.270 nan 0.000 0.501 83 E N 0.000 120.209 120.200 0.014 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.405 56.400 0.008 0.000 0.976 83 E CB 0.000 29.702 29.700 0.004 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440