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 2uub_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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.607 32.600 0.012 0.000 1.302 2 V N 1.922 121.835 119.914 -0.001 0.000 2.740 2 V HA 0.463 4.583 4.120 -0.000 0.000 0.303 2 V C -0.313 175.749 176.094 -0.052 0.000 1.054 2 V CA 0.402 62.680 62.300 -0.037 0.000 1.106 2 V CB 0.451 32.253 31.823 -0.035 0.000 0.957 2 V HN 0.811 nan 8.190 nan 0.000 0.486 3 K N 5.831 126.177 120.400 -0.090 0.000 2.444 3 K HA 0.620 4.940 4.320 -0.000 0.000 0.252 3 K C -1.368 175.160 176.600 -0.121 0.000 0.993 3 K CA -0.873 55.368 56.287 -0.077 0.000 0.847 3 K CB 2.528 35.001 32.500 -0.044 0.000 1.340 3 K HN 0.584 nan 8.250 nan 0.000 0.446 4 I N 3.070 123.592 120.570 -0.079 0.000 2.382 4 I HA 0.363 4.533 4.170 -0.000 0.000 0.285 4 I C -0.083 176.000 176.117 -0.058 0.000 1.007 4 I CA -0.555 60.693 61.300 -0.087 0.000 1.142 4 I CB 1.047 39.019 38.000 -0.046 0.000 1.289 4 I HN 0.595 nan 8.210 nan 0.000 0.453 5 R N 4.658 125.122 120.500 -0.060 0.000 2.870 5 R HA 0.694 5.034 4.340 -0.000 0.000 0.262 5 R C -2.007 174.283 176.300 -0.016 0.000 1.112 5 R CA -0.999 55.078 56.100 -0.039 0.000 0.976 5 R CB 1.236 31.523 30.300 -0.022 0.000 1.261 5 R HN 0.193 nan 8.270 nan 0.000 0.453 6 L N 0.992 122.211 121.223 -0.007 0.000 2.307 6 L HA 0.658 4.998 4.340 -0.000 0.000 0.282 6 L C -0.244 176.754 176.870 0.212 0.000 1.051 6 L CA -0.266 54.618 54.840 0.074 0.000 0.804 6 L CB 1.596 43.573 42.059 -0.137 0.000 1.197 6 L HN 0.848 nan 8.230 nan 0.000 0.431 7 A N 3.553 126.597 122.820 0.373 0.000 2.318 7 A HA 0.657 4.976 4.320 -0.000 0.000 0.324 7 A C -0.225 177.678 177.584 0.532 0.000 1.170 7 A CA -0.746 51.538 52.037 0.410 0.000 0.810 7 A CB 0.829 20.141 19.000 0.519 0.000 1.198 7 A HN 0.572 nan 8.150 nan 0.000 0.484 8 R N 1.739 122.389 120.500 0.250 0.000 2.347 8 R HA 0.389 4.729 4.340 -0.000 0.000 0.304 8 R C -1.148 175.047 176.300 -0.174 0.000 1.072 8 R CA 0.281 56.403 56.100 0.037 0.000 0.980 8 R CB 0.107 30.394 30.300 -0.021 0.000 0.986 8 R HN 0.784 nan 8.270 nan 0.000 0.448 9 F N 0.669 120.579 119.950 -0.067 0.000 2.960 9 F HA 0.193 4.720 4.527 -0.000 0.000 0.345 9 F C 1.488 177.278 175.800 -0.016 0.000 1.147 9 F CA -0.164 57.830 58.000 -0.009 0.000 1.099 9 F CB 0.816 39.843 39.000 0.044 0.000 1.219 9 F HN 0.702 nan 8.300 nan 0.000 0.525 10 G N 0.745 109.597 108.800 0.087 0.000 2.632 10 G HA2 0.314 4.274 3.960 -0.000 0.000 0.183 10 G HA3 0.314 4.274 3.960 -0.000 0.000 0.183 10 G C 0.096 175.035 174.900 0.065 0.000 1.592 10 G CA 0.964 46.148 45.100 0.141 0.000 0.880 10 G HN 0.374 nan 8.290 nan 0.000 0.399 11 S N -2.818 112.894 115.700 0.021 0.000 2.688 11 S HA 0.293 4.763 4.470 -0.000 0.000 0.269 11 S C -0.927 173.654 174.600 -0.031 0.000 1.060 11 S CA -0.672 57.524 58.200 -0.007 0.000 0.844 11 S CB 1.171 64.378 63.200 0.012 0.000 1.095 11 S HN 0.621 nan 8.310 nan 0.000 0.466 12 K N 0.883 121.243 120.400 -0.067 0.000 2.504 12 K HA -0.052 4.268 4.320 -0.000 0.000 0.278 12 K C -0.165 176.394 176.600 -0.067 0.000 1.025 12 K CA 0.767 56.960 56.287 -0.156 0.000 1.093 12 K CB -0.284 32.096 32.500 -0.200 0.000 0.873 12 K HN 0.760 nan 8.250 nan 0.000 0.483 13 H N 0.324 119.385 119.070 -0.014 0.000 2.958 13 H HA -0.217 4.339 4.556 -0.000 0.000 0.274 13 H C -0.749 174.567 175.328 -0.020 0.000 1.184 13 H CA 1.279 57.317 56.048 -0.016 0.000 1.143 13 H CB -1.380 28.376 29.762 -0.011 0.000 1.297 13 H HN 0.669 nan 8.280 nan 0.000 0.356 14 N N 0.002 118.740 118.700 0.063 0.000 2.732 14 N HA 0.150 4.890 4.740 -0.000 0.000 0.235 14 N C -3.043 172.477 175.510 0.017 0.000 1.466 14 N CA -1.117 51.964 53.050 0.052 0.000 0.751 14 N CB 1.269 39.818 38.487 0.103 0.000 1.317 14 N HN -0.050 nan 8.380 nan 0.000 0.525 15 P HA 0.276 nan 4.420 nan 0.000 0.278 15 P C -1.090 175.915 177.300 -0.492 0.000 1.238 15 P CA 0.068 62.992 63.100 -0.293 0.000 0.794 15 P CB 1.130 32.614 31.700 -0.360 0.000 0.955 16 H N 0.661 119.538 119.070 -0.321 0.000 3.181 16 H HA 0.364 4.920 4.556 -0.000 0.000 0.331 16 H C -0.728 174.536 175.328 -0.108 0.000 0.988 16 H CA -0.124 55.835 56.048 -0.148 0.000 1.449 16 H CB 0.469 30.212 29.762 -0.032 0.000 1.749 16 H HN 0.297 nan 8.280 nan 0.000 0.501 17 Y N 1.294 121.747 120.300 0.255 0.000 2.354 17 Y HA 0.510 5.060 4.550 -0.000 0.000 0.322 17 Y C 0.592 176.670 175.900 0.298 0.000 1.253 17 Y CA -0.685 57.609 58.100 0.323 0.000 1.272 17 Y CB 1.149 39.809 38.460 0.333 0.000 1.255 17 Y HN 0.308 nan 8.280 nan 0.000 0.500 18 R N 2.115 122.874 120.500 0.431 0.000 2.393 18 R HA 0.441 4.781 4.340 -0.000 0.000 0.315 18 R C -1.295 175.094 176.300 0.149 0.000 0.952 18 R CA -0.714 55.498 56.100 0.186 0.000 0.842 18 R CB 1.303 31.561 30.300 -0.070 0.000 1.163 18 R HN 0.614 nan 8.270 nan 0.000 0.450 19 I N 3.687 124.315 120.570 0.097 0.000 2.517 19 I HA 0.065 4.235 4.170 -0.000 0.000 0.285 19 I C -0.035 176.020 176.117 -0.103 0.000 1.106 19 I CA 0.173 61.480 61.300 0.010 0.000 1.402 19 I CB 0.741 38.734 38.000 -0.011 0.000 1.399 19 I HN 0.204 nan 8.210 nan 0.000 0.535 20 V N 6.972 126.803 119.914 -0.138 0.000 3.040 20 V HA 0.413 4.533 4.120 -0.000 0.000 0.312 20 V C -0.394 175.559 176.094 -0.234 0.000 1.115 20 V CA -0.771 61.363 62.300 -0.277 0.000 0.998 20 V CB 2.625 34.225 31.823 -0.373 0.000 1.042 20 V HN 0.272 nan 8.190 nan 0.000 0.433 21 V N 2.216 121.941 119.914 -0.315 0.000 2.293 21 V HA 0.598 4.718 4.120 -0.000 0.000 0.275 21 V C 0.015 175.936 176.094 -0.288 0.000 1.021 21 V CA 0.011 62.052 62.300 -0.432 0.000 0.815 21 V CB 1.154 32.425 31.823 -0.920 0.000 1.025 21 V HN 0.983 nan 8.190 nan 0.000 0.448 22 T N 2.707 117.156 114.554 -0.175 0.000 2.896 22 T HA 0.288 4.638 4.350 -0.000 0.000 0.297 22 T C -1.043 173.617 174.700 -0.068 0.000 1.108 22 T CA -0.579 61.486 62.100 -0.059 0.000 1.004 22 T CB 1.823 70.721 68.868 0.051 0.000 1.159 22 T HN 0.744 nan 8.240 nan 0.000 0.499 23 D N 1.786 122.167 120.400 -0.031 0.000 2.424 23 D HA 0.211 4.851 4.640 -0.000 0.000 0.244 23 D C 1.359 177.653 176.300 -0.009 0.000 1.134 23 D CA 0.267 54.255 54.000 -0.021 0.000 0.881 23 D CB 1.575 42.374 40.800 -0.001 0.000 1.191 23 D HN 0.662 nan 8.370 nan 0.000 0.445 24 A N 5.421 128.234 122.820 -0.011 0.000 1.948 24 A HA -0.235 4.085 4.320 -0.000 0.000 0.220 24 A C 2.090 179.676 177.584 0.004 0.000 1.177 24 A CA 1.342 53.376 52.037 -0.004 0.000 0.636 24 A CB -0.273 18.725 19.000 -0.004 0.000 0.815 24 A HN 0.754 nan 8.150 nan 0.000 0.449 25 R N -0.950 119.553 120.500 0.005 0.000 2.285 25 R HA 0.004 4.344 4.340 -0.000 0.000 0.213 25 R C 1.260 177.566 176.300 0.011 0.000 1.068 25 R CA 0.426 56.531 56.100 0.008 0.000 1.004 25 R CB -0.192 30.113 30.300 0.008 0.000 0.873 25 R HN 0.498 nan 8.270 nan 0.000 0.467 26 R N 2.637 123.146 120.500 0.015 0.000 2.490 26 R HA 0.048 4.388 4.340 -0.000 0.000 0.278 26 R C -0.230 176.084 176.300 0.024 0.000 1.069 26 R CA -0.436 55.676 56.100 0.020 0.000 1.080 26 R CB 0.667 30.984 30.300 0.028 0.000 1.030 26 R HN -0.046 nan 8.270 nan 0.000 0.491 27 K N 3.298 123.709 120.400 0.019 0.000 2.518 27 K HA -0.109 4.211 4.320 -0.000 0.000 0.276 27 K C 0.725 177.345 176.600 0.034 0.000 0.974 27 K CA 0.314 56.611 56.287 0.018 0.000 0.986 27 K CB 0.574 33.078 32.500 0.006 0.000 0.901 27 K HN 0.777 nan 8.250 nan 0.000 0.497 28 R N 1.154 121.675 120.500 0.034 0.000 2.120 28 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 28 R C 0.056 176.401 176.300 0.075 0.000 1.123 28 R CA 1.761 57.897 56.100 0.060 0.000 0.975 28 R CB -0.104 30.232 30.300 0.060 0.000 0.866 28 R HN 0.644 nan 8.270 nan 0.000 0.446 29 D N 0.574 120.984 120.400 0.017 0.000 2.358 29 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 29 D C 0.438 176.741 176.300 0.005 0.000 1.123 29 D CA 0.389 54.366 54.000 -0.039 0.000 0.833 29 D CB 0.796 41.490 40.800 -0.178 0.000 0.946 29 D HN 0.451 nan 8.370 nan 0.000 0.505 30 G N 0.002 108.832 108.800 0.049 0.000 2.509 30 G HA2 0.085 4.045 3.960 -0.000 0.000 0.269 30 G HA3 0.085 4.045 3.960 -0.000 0.000 0.269 30 G C -0.032 174.886 174.900 0.031 0.000 1.416 30 G CA -0.653 44.464 45.100 0.030 0.000 1.052 30 G HN 0.028 nan 8.290 nan 0.000 0.542 31 K N 0.637 121.024 120.400 -0.023 0.000 2.395 31 K HA 0.112 4.432 4.320 -0.000 0.000 0.283 31 K C -0.674 175.920 176.600 -0.010 0.000 1.068 31 K CA -0.055 56.175 56.287 -0.094 0.000 1.039 31 K CB -0.250 32.212 32.500 -0.062 0.000 0.924 31 K HN 0.489 nan 8.250 nan 0.000 0.468 32 Y N 1.809 122.134 120.300 0.043 0.000 2.488 32 Y HA 0.339 4.889 4.550 -0.000 0.000 0.325 32 Y C 0.985 176.880 175.900 -0.009 0.000 1.204 32 Y CA -1.294 56.812 58.100 0.010 0.000 1.229 32 Y CB 0.567 39.043 38.460 0.027 0.000 1.274 32 Y HN 0.325 nan 8.280 nan 0.000 0.493 33 I N 0.060 120.763 120.570 0.221 0.000 2.439 33 I HA -0.037 4.133 4.170 -0.000 0.000 0.251 33 I C 0.341 176.589 176.117 0.218 0.000 1.139 33 I CA 1.347 62.719 61.300 0.120 0.000 1.438 33 I CB 0.082 38.026 38.000 -0.093 0.000 1.085 33 I HN 0.780 nan 8.210 nan 0.000 0.427 34 E N 1.014 121.355 120.200 0.235 0.000 2.649 34 E HA 0.111 4.461 4.350 -0.000 0.000 0.308 34 E C -1.051 175.524 176.600 -0.042 0.000 1.017 34 E CA -0.602 55.925 56.400 0.211 0.000 0.848 34 E CB 1.136 30.994 29.700 0.264 0.000 1.240 34 E HN -0.019 nan 8.360 nan 0.000 0.421 35 K N 4.227 124.600 120.400 -0.045 0.000 2.295 35 K HA 0.278 4.598 4.320 -0.000 0.000 0.270 35 K C 0.809 177.381 176.600 -0.046 0.000 1.011 35 K CA 0.228 56.384 56.287 -0.218 0.000 0.953 35 K CB 0.428 32.876 32.500 -0.087 0.000 0.956 35 K HN 0.560 nan 8.250 nan 0.000 0.477 36 I N -0.701 119.835 120.570 -0.056 0.000 4.453 36 I HA 0.439 4.609 4.170 -0.000 0.000 0.342 36 I C 0.149 176.256 176.117 -0.017 0.000 1.341 36 I CA -0.567 60.737 61.300 0.007 0.000 1.217 36 I CB 1.111 39.137 38.000 0.043 0.000 1.545 36 I HN 0.679 nan 8.210 nan 0.000 0.557 37 G N 1.187 109.981 108.800 -0.011 0.000 2.313 37 G HA2 0.438 4.398 3.960 -0.000 0.000 0.296 37 G HA3 0.438 4.398 3.960 -0.000 0.000 0.296 37 G C -2.100 172.849 174.900 0.081 0.000 1.356 37 G CA -0.342 44.729 45.100 -0.049 0.000 0.833 37 G HN 0.351 nan 8.290 nan 0.000 0.552 38 Y N -1.778 118.557 120.300 0.060 0.000 2.588 38 Y HA 0.858 5.408 4.550 -0.000 0.000 0.343 38 Y C -1.527 174.531 175.900 0.263 0.000 1.065 38 Y CA -2.122 56.060 58.100 0.136 0.000 1.038 38 Y CB 1.963 40.480 38.460 0.096 0.000 1.297 38 Y HN 1.002 nan 8.280 nan 0.000 0.467 39 Y N 1.773 122.299 120.300 0.377 0.000 2.396 39 Y HA 0.496 5.046 4.550 -0.000 0.000 0.332 39 Y C -1.914 174.225 175.900 0.398 0.000 1.034 39 Y CA -1.783 56.524 58.100 0.346 0.000 1.057 39 Y CB 1.936 40.565 38.460 0.281 0.000 1.220 39 Y HN 0.837 nan 8.280 nan 0.000 0.440 40 D N 8.905 129.293 120.400 -0.021 0.000 2.462 40 D HA 0.351 4.991 4.640 -0.000 0.000 0.249 40 D C -1.959 174.014 176.300 -0.545 0.000 1.117 40 D CA -2.604 51.239 54.000 -0.262 0.000 0.900 40 D CB 1.751 42.601 40.800 0.083 0.000 1.039 40 D HN 0.380 nan 8.370 nan 0.000 0.516 41 P HA -0.167 nan 4.420 nan 0.000 0.220 41 P C 0.603 177.701 177.300 -0.336 0.000 1.144 41 P CA 0.818 63.565 63.100 -0.588 0.000 0.800 41 P CB 0.323 31.884 31.700 -0.231 0.000 0.772 42 R N -0.285 120.018 120.500 -0.328 0.000 2.359 42 R HA 0.132 4.472 4.340 -0.000 0.000 0.231 42 R C 0.182 176.288 176.300 -0.324 0.000 0.913 42 R CA -0.383 55.555 56.100 -0.270 0.000 1.075 42 R CB -0.254 29.934 30.300 -0.186 0.000 1.087 42 R HN -0.004 nan 8.270 nan 0.000 0.515 43 K N 1.104 121.238 120.400 -0.445 0.000 3.834 43 K HA -0.167 4.153 4.320 -0.000 0.000 0.276 43 K C 0.483 176.965 176.600 -0.196 0.000 0.850 43 K CA 1.262 57.223 56.287 -0.543 0.000 0.704 43 K CB -1.788 29.915 32.500 -1.329 0.000 1.644 43 K HN 0.390 nan 8.250 nan 0.000 0.440 44 T N -3.177 111.354 114.554 -0.038 0.000 3.235 44 T HA 0.128 4.478 4.350 -0.000 0.000 0.251 44 T C 0.441 175.192 174.700 0.085 0.000 1.060 44 T CA 0.217 62.328 62.100 0.017 0.000 0.949 44 T CB 0.371 69.267 68.868 0.047 0.000 1.020 44 T HN 0.439 nan 8.240 nan 0.000 0.564 45 T N 0.999 115.642 114.554 0.148 0.000 3.047 45 T HA 0.384 4.734 4.350 -0.000 0.000 0.340 45 T C -2.502 172.381 174.700 0.305 0.000 1.421 45 T CA -1.275 60.939 62.100 0.190 0.000 1.090 45 T CB 2.124 71.108 68.868 0.192 0.000 1.292 45 T HN -0.226 nan 8.240 nan 0.000 0.480 46 P HA -0.001 nan 4.420 nan 0.000 0.223 46 P C 0.233 177.678 177.300 0.242 0.000 1.144 46 P CA 0.957 64.217 63.100 0.266 0.000 0.783 46 P CB 0.096 31.887 31.700 0.151 0.000 0.771 47 D N 0.204 120.747 120.400 0.238 0.000 2.970 47 D HA 0.026 4.666 4.640 -0.000 0.000 0.282 47 D C 0.879 177.366 176.300 0.312 0.000 1.291 47 D CA -0.860 53.254 54.000 0.190 0.000 0.967 47 D CB -0.586 40.341 40.800 0.211 0.000 1.017 47 D HN 0.227 nan 8.370 nan 0.000 0.512 48 W N 2.450 123.845 121.300 0.158 0.000 3.278 48 W HA 0.343 5.003 4.660 -0.000 0.000 0.308 48 W C -0.809 175.833 176.519 0.206 0.000 1.253 48 W CA -0.526 56.925 57.345 0.178 0.000 1.759 48 W CB -0.068 29.452 29.460 0.099 0.000 1.093 48 W HN 0.130 nan 8.180 nan 0.000 0.648 49 L N 1.762 122.863 121.223 -0.203 0.000 2.661 49 L HA 0.500 4.840 4.340 -0.000 0.000 0.263 49 L C -1.194 175.418 176.870 -0.430 0.000 0.956 49 L CA -0.731 53.959 54.840 -0.250 0.000 0.918 49 L CB 1.593 43.427 42.059 -0.375 0.000 1.280 49 L HN -0.111 nan 8.230 nan 0.000 0.416 50 K N 3.892 123.921 120.400 -0.619 0.000 2.371 50 K HA 0.887 5.207 4.320 -0.000 0.000 0.251 50 K C -1.949 174.392 176.600 -0.432 0.000 0.934 50 K CA -0.677 55.244 56.287 -0.609 0.000 0.798 50 K CB 2.505 34.421 32.500 -0.974 0.000 1.204 50 K HN 0.453 nan 8.250 nan 0.000 0.427 51 V N 2.704 122.456 119.914 -0.270 0.000 2.711 51 V HA 0.077 4.197 4.120 -0.000 0.000 0.304 51 V C -0.690 175.331 176.094 -0.122 0.000 1.097 51 V CA -1.031 61.163 62.300 -0.177 0.000 0.906 51 V CB 1.732 33.458 31.823 -0.162 0.000 1.015 51 V HN 0.796 nan 8.190 nan 0.000 0.427 52 D N 3.672 124.028 120.400 -0.073 0.000 2.541 52 D HA 0.011 4.651 4.640 -0.000 0.000 0.231 52 D C 1.315 177.590 176.300 -0.041 0.000 1.163 52 D CA 0.496 54.472 54.000 -0.040 0.000 1.077 52 D CB 1.235 42.037 40.800 0.002 0.000 1.110 52 D HN 0.425 nan 8.370 nan 0.000 0.499 53 V N 3.732 123.603 119.914 -0.071 0.000 2.277 53 V HA -0.326 3.794 4.120 -0.000 0.000 0.253 53 V C 2.102 178.159 176.094 -0.061 0.000 1.067 53 V CA 2.719 64.966 62.300 -0.087 0.000 1.047 53 V CB -0.163 31.602 31.823 -0.096 0.000 0.649 53 V HN 0.462 nan 8.190 nan 0.000 0.447 54 E N 0.322 120.500 120.200 -0.038 0.000 2.051 54 E HA -0.198 4.152 4.350 -0.000 0.000 0.192 54 E C 2.320 178.927 176.600 0.012 0.000 0.991 54 E CA 1.654 58.041 56.400 -0.022 0.000 0.799 54 E CB -0.519 29.165 29.700 -0.026 0.000 0.748 54 E HN 0.558 nan 8.360 nan 0.000 0.449 55 R N 0.246 120.763 120.500 0.029 0.000 2.091 55 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 55 R C 2.278 178.692 176.300 0.190 0.000 1.136 55 R CA 1.228 57.384 56.100 0.094 0.000 0.959 55 R CB -0.896 29.475 30.300 0.118 0.000 0.856 55 R HN 0.318 nan 8.270 nan 0.000 0.437 56 A N 1.499 124.390 122.820 0.119 0.000 1.865 56 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 56 A C 2.236 179.857 177.584 0.063 0.000 1.191 56 A CA 1.364 53.462 52.037 0.103 0.000 0.623 56 A CB -0.496 18.478 19.000 -0.043 0.000 0.826 56 A HN 0.242 nan 8.150 nan 0.000 0.444 57 R N -1.994 118.499 120.500 -0.011 0.000 2.103 57 R HA -0.229 4.111 4.340 -0.000 0.000 0.242 57 R C 2.160 178.453 176.300 -0.011 0.000 1.142 57 R CA 1.936 58.017 56.100 -0.031 0.000 0.960 57 R CB -0.732 29.546 30.300 -0.037 0.000 0.858 57 R HN 0.783 nan 8.270 nan 0.000 0.439 58 Y N 0.016 120.257 120.300 -0.099 0.000 2.097 58 Y HA -0.297 4.253 4.550 -0.000 0.000 0.282 58 Y C 1.998 177.780 175.900 -0.196 0.000 1.152 58 Y CA 1.679 59.657 58.100 -0.203 0.000 1.136 58 Y CB -0.515 37.727 38.460 -0.363 0.000 0.975 58 Y HN 0.049 nan 8.280 nan 0.000 0.498 59 W N 0.480 121.642 121.300 -0.231 0.000 2.358 59 W HA -0.185 4.475 4.660 -0.000 0.000 0.303 59 W C 2.319 178.696 176.519 -0.238 0.000 1.208 59 W CA 1.283 58.451 57.345 -0.296 0.000 1.274 59 W CB -0.512 28.924 29.460 -0.039 0.000 1.138 59 W HN 0.086 nan 8.180 nan 0.000 0.515 60 L N 0.318 121.588 121.223 0.078 0.000 2.042 60 L HA -0.292 4.048 4.340 -0.000 0.000 0.210 60 L C 2.696 179.554 176.870 -0.020 0.000 1.076 60 L CA 1.802 56.675 54.840 0.053 0.000 0.749 60 L CB -1.261 40.839 42.059 0.068 0.000 0.893 60 L HN 0.048 nan 8.230 nan 0.000 0.432 61 S N -0.394 115.240 115.700 -0.110 0.000 2.469 61 S HA -0.092 4.378 4.470 -0.000 0.000 0.238 61 S C 1.544 176.038 174.600 -0.178 0.000 0.998 61 S CA 1.009 59.128 58.200 -0.135 0.000 0.957 61 S CB -0.494 62.614 63.200 -0.154 0.000 0.764 61 S HN 0.360 nan 8.310 nan 0.000 0.514 62 V N -3.213 116.551 119.914 -0.250 0.000 3.621 62 V HA 0.739 4.859 4.120 -0.000 0.000 0.285 62 V C 1.470 177.552 176.094 -0.021 0.000 1.346 62 V CA 0.188 62.380 62.300 -0.181 0.000 1.104 62 V CB -0.581 31.035 31.823 -0.346 0.000 0.913 62 V HN 0.686 nan 8.190 nan 0.000 0.432 63 G N -0.136 108.671 108.800 0.010 0.000 2.260 63 G HA2 0.023 3.983 3.960 -0.000 0.000 0.179 63 G HA3 0.023 3.983 3.960 -0.000 0.000 0.179 63 G C 0.462 175.399 174.900 0.060 0.000 1.002 63 G CA -0.030 45.093 45.100 0.039 0.000 0.677 63 G HN 1.449 nan 8.290 nan 0.000 0.486 64 A N 0.833 123.713 122.820 0.101 0.000 2.546 64 A HA 0.505 4.825 4.320 -0.000 0.000 0.243 64 A C 0.456 178.070 177.584 0.050 0.000 1.063 64 A CA 0.746 52.826 52.037 0.071 0.000 0.757 64 A CB 0.231 19.293 19.000 0.104 0.000 0.991 64 A HN 0.291 nan 8.150 nan 0.000 0.503 65 Q N 3.004 122.817 119.800 0.022 0.000 2.325 65 Q HA 0.389 4.729 4.340 -0.000 0.000 0.262 65 Q C -2.530 173.479 176.000 0.016 0.000 0.968 65 Q CA -1.905 53.912 55.803 0.023 0.000 0.877 65 Q CB 1.940 30.684 28.738 0.010 0.000 1.253 65 Q HN 0.574 nan 8.270 nan 0.000 0.448 66 P HA 0.115 nan 4.420 nan 0.000 0.285 66 P C -0.189 177.115 177.300 0.007 0.000 1.259 66 P CA -0.312 62.806 63.100 0.030 0.000 0.794 66 P CB 1.030 32.783 31.700 0.089 0.000 0.940 67 T N 2.347 116.893 114.554 -0.013 0.000 2.855 67 T HA -0.023 4.327 4.350 -0.000 0.000 0.322 67 T C 1.281 175.965 174.700 -0.027 0.000 1.088 67 T CA 0.368 62.453 62.100 -0.025 0.000 1.104 67 T CB -0.047 68.797 68.868 -0.040 0.000 0.996 67 T HN 0.393 nan 8.240 nan 0.000 0.549 68 D N 1.681 122.062 120.400 -0.032 0.000 2.106 68 D HA -0.094 4.546 4.640 -0.000 0.000 0.191 68 D C 2.235 178.507 176.300 -0.046 0.000 0.997 68 D CA 1.587 55.565 54.000 -0.036 0.000 0.834 68 D CB -0.477 40.302 40.800 -0.034 0.000 0.956 68 D HN 0.539 nan 8.370 nan 0.000 0.448 69 T N 0.620 115.135 114.554 -0.065 0.000 2.746 69 T HA -0.105 4.245 4.350 -0.000 0.000 0.267 69 T C 1.989 176.614 174.700 -0.126 0.000 1.039 69 T CA 1.475 63.513 62.100 -0.103 0.000 1.142 69 T CB -0.333 68.454 68.868 -0.134 0.000 0.866 69 T HN 0.211 nan 8.240 nan 0.000 0.444 70 A N 1.799 124.560 122.820 -0.100 0.000 1.908 70 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 70 A C 2.286 179.851 177.584 -0.032 0.000 1.181 70 A CA 1.973 53.958 52.037 -0.086 0.000 0.627 70 A CB -0.617 18.351 19.000 -0.054 0.000 0.818 70 A HN 0.469 nan 8.150 nan 0.000 0.445 71 R N -0.526 119.984 120.500 0.017 0.000 2.092 71 R HA -0.126 4.214 4.340 -0.000 0.000 0.231 71 R C 2.400 178.763 176.300 0.105 0.000 1.119 71 R CA 1.453 57.626 56.100 0.120 0.000 0.970 71 R CB -0.314 30.025 30.300 0.066 0.000 0.864 71 R HN 0.566 nan 8.270 nan 0.000 0.440 72 R N 0.659 121.162 120.500 0.005 0.000 2.088 72 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 72 R C 2.363 178.650 176.300 -0.023 0.000 1.136 72 R CA 2.053 58.147 56.100 -0.009 0.000 0.926 72 R CB -0.505 29.767 30.300 -0.046 0.000 0.837 72 R HN 0.268 nan 8.270 nan 0.000 0.429 73 L N 0.883 122.040 121.223 -0.111 0.000 2.013 73 L HA -0.268 4.072 4.340 -0.000 0.000 0.212 73 L C 2.656 179.464 176.870 -0.102 0.000 1.073 73 L CA 1.428 56.169 54.840 -0.165 0.000 0.753 73 L CB -0.619 41.256 42.059 -0.307 0.000 0.890 73 L HN 0.343 nan 8.230 nan 0.000 0.432 74 L N -0.604 120.583 121.223 -0.061 0.000 2.043 74 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 74 L C 2.915 179.740 176.870 -0.075 0.000 1.075 74 L CA 1.454 56.239 54.840 -0.093 0.000 0.752 74 L CB -0.517 41.487 42.059 -0.092 0.000 0.891 74 L HN 0.319 nan 8.230 nan 0.000 0.432 75 R N 0.076 120.647 120.500 0.118 0.000 2.062 75 R HA -0.230 4.110 4.340 -0.000 0.000 0.231 75 R C 2.336 178.663 176.300 0.045 0.000 1.136 75 R CA 1.782 58.001 56.100 0.198 0.000 0.948 75 R CB -0.274 30.188 30.300 0.270 0.000 0.845 75 R HN 0.349 nan 8.270 nan 0.000 0.430 76 Q N -0.244 119.560 119.800 0.007 0.000 2.268 76 Q HA -0.174 4.166 4.340 -0.000 0.000 0.210 76 Q C 1.170 177.125 176.000 -0.076 0.000 0.988 76 Q CA 1.862 57.647 55.803 -0.030 0.000 0.883 76 Q CB -0.083 28.627 28.738 -0.047 0.000 0.911 76 Q HN 0.465 nan 8.270 nan 0.000 0.430 77 A N -0.778 121.982 122.820 -0.100 0.000 2.307 77 A HA 0.372 4.692 4.320 -0.000 0.000 0.218 77 A C 1.304 178.822 177.584 -0.110 0.000 1.228 77 A CA 0.608 52.567 52.037 -0.130 0.000 0.857 77 A CB -0.230 18.673 19.000 -0.161 0.000 0.897 77 A HN 0.614 nan 8.150 nan 0.000 0.495 78 G N -1.488 107.266 108.800 -0.078 0.000 2.143 78 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.248 78 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.248 78 G C 0.898 175.728 174.900 -0.116 0.000 0.991 78 G CA 0.465 45.526 45.100 -0.066 0.000 0.689 78 G HN 0.635 nan 8.290 nan 0.000 0.522 79 V N -0.804 118.971 119.914 -0.233 0.000 2.490 79 V HA -0.030 4.090 4.120 -0.000 0.000 0.250 79 V C 2.201 178.034 176.094 -0.435 0.000 1.061 79 V CA 2.380 64.428 62.300 -0.420 0.000 1.064 79 V CB -0.537 30.853 31.823 -0.722 0.000 0.670 79 V HN 0.470 nan 8.190 nan 0.000 0.461 80 F N -0.780 119.156 119.950 -0.023 0.000 2.749 80 F HA 0.279 4.806 4.527 -0.000 0.000 0.300 80 F C 1.372 177.161 175.800 -0.018 0.000 1.103 80 F CA -0.359 57.629 58.000 -0.019 0.000 1.342 80 F CB 0.053 39.040 39.000 -0.021 0.000 1.098 80 F HN -0.080 nan 8.300 nan 0.000 0.586 81 R N 1.672 122.241 120.500 0.115 0.000 2.570 81 R HA -0.006 4.334 4.340 -0.000 0.000 0.277 81 R C 0.680 177.007 176.300 0.046 0.000 1.039 81 R CA 0.416 56.556 56.100 0.067 0.000 1.065 81 R CB 0.624 30.942 30.300 0.030 0.000 0.964 81 R HN 0.371 nan 8.270 nan 0.000 0.428 82 Q N 2.055 121.879 119.800 0.040 0.000 2.388 82 Q HA 0.083 4.423 4.340 -0.000 0.000 0.204 82 Q C -0.493 175.516 176.000 0.015 0.000 0.946 82 Q CA -0.114 55.705 55.803 0.028 0.000 0.880 82 Q CB 0.402 29.158 28.738 0.029 0.000 0.997 82 Q HN 0.639 nan 8.270 nan 0.000 0.552 83 E N -0.752 119.456 120.200 0.013 0.000 9.129 83 E HA -0.149 4.201 4.350 -0.000 0.000 0.468 83 E C -0.941 175.662 176.600 0.005 0.000 1.365 83 E CA 1.007 57.411 56.400 0.007 0.000 2.372 83 E CB -0.933 28.769 29.700 0.004 0.000 1.025 83 E HN 0.433 nan 8.360 nan 0.000 0.292 84 A N 0.000 122.822 122.820 0.004 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