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 2x9t_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 0.000 176.265 176.300 -0.058 0.000 1.140 1 M CA 0.000 55.278 55.300 -0.038 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 V N 2.485 122.350 119.914 -0.081 0.000 2.479 2 V HA 0.371 4.491 4.120 0.000 0.000 0.281 2 V C -0.144 175.871 176.094 -0.133 0.000 1.031 2 V CA 0.451 62.670 62.300 -0.135 0.000 1.038 2 V CB -0.135 31.571 31.823 -0.196 0.000 0.981 2 V HN 0.756 nan 8.190 nan 0.000 0.478 3 K N 5.227 125.549 120.400 -0.131 0.000 2.313 3 K HA 0.669 4.989 4.320 0.000 0.000 0.235 3 K C -1.445 175.084 176.600 -0.118 0.000 1.035 3 K CA -1.055 55.172 56.287 -0.100 0.000 0.868 3 K CB 2.098 34.562 32.500 -0.060 0.000 1.232 3 K HN 0.526 nan 8.250 nan 0.000 0.459 4 I N 2.364 122.892 120.570 -0.069 0.000 2.466 4 I HA 0.274 4.444 4.170 0.000 0.000 0.279 4 I C -0.338 175.759 176.117 -0.032 0.000 1.033 4 I CA -0.223 61.047 61.300 -0.051 0.000 1.123 4 I CB 1.065 39.057 38.000 -0.012 0.000 1.237 4 I HN 0.538 nan 8.210 nan 0.000 0.460 5 R N 4.467 124.949 120.500 -0.032 0.000 2.885 5 R HA 0.801 5.141 4.340 0.000 0.000 0.260 5 R C -1.680 174.620 176.300 0.000 0.000 1.107 5 R CA -1.059 55.030 56.100 -0.019 0.000 0.978 5 R CB 1.094 31.389 30.300 -0.009 0.000 1.227 5 R HN 0.128 nan 8.270 nan 0.000 0.473 6 L N 1.347 122.589 121.223 0.031 0.000 2.276 6 L HA 0.512 4.852 4.340 0.000 0.000 0.286 6 L C -0.194 176.801 176.870 0.208 0.000 1.061 6 L CA -0.104 54.817 54.840 0.134 0.000 0.807 6 L CB 1.452 43.587 42.059 0.127 0.000 1.177 6 L HN 0.824 nan 8.230 nan 0.000 0.429 7 A N 4.678 127.612 122.820 0.191 0.000 2.260 7 A HA 0.598 4.918 4.320 0.000 0.000 0.314 7 A C 0.161 177.786 177.584 0.068 0.000 1.257 7 A CA -0.662 51.435 52.037 0.100 0.000 0.871 7 A CB 0.332 19.395 19.000 0.105 0.000 1.166 7 A HN 0.705 nan 8.150 nan 0.000 0.522 8 R N 1.734 122.096 120.500 -0.229 0.000 2.594 8 R HA 0.558 4.898 4.340 0.000 0.000 0.272 8 R C -1.034 174.967 176.300 -0.500 0.000 1.074 8 R CA 0.464 56.273 56.100 -0.486 0.000 1.105 8 R CB 0.311 30.280 30.300 -0.550 0.000 1.008 8 R HN 0.680 nan 8.270 nan 0.000 0.472 9 F N 0.137 119.982 119.950 -0.175 0.000 3.754 9 F HA 0.441 4.968 4.527 0.000 0.000 0.316 9 F C 1.060 176.847 175.800 -0.022 0.000 1.326 9 F CA 0.290 58.259 58.000 -0.051 0.000 0.958 9 F CB -0.050 38.955 39.000 0.009 0.000 1.703 9 F HN 0.784 nan 8.300 nan 0.000 0.497 10 G N 0.713 109.673 108.800 0.267 0.000 2.598 10 G HA2 -0.127 3.833 3.960 0.000 0.000 0.269 10 G HA3 -0.127 3.833 3.960 0.000 0.000 0.269 10 G C -0.272 174.682 174.900 0.090 0.000 1.289 10 G CA -0.081 45.108 45.100 0.149 0.000 0.926 10 G HN 0.710 nan 8.290 nan 0.000 0.567 11 S N -0.728 115.024 115.700 0.086 0.000 2.753 11 S HA 0.591 5.061 4.470 0.000 0.000 0.302 11 S C 0.416 175.027 174.600 0.019 0.000 1.104 11 S CA -0.184 58.042 58.200 0.043 0.000 0.968 11 S CB 1.298 64.526 63.200 0.047 0.000 1.278 11 S HN 0.821 nan 8.310 nan 0.000 0.549 12 K N 0.289 120.678 120.400 -0.019 0.000 2.350 12 K HA 0.080 4.400 4.320 0.000 0.000 0.279 12 K C -0.024 176.554 176.600 -0.037 0.000 1.027 12 K CA 0.162 56.373 56.287 -0.127 0.000 0.969 12 K CB 0.010 32.387 32.500 -0.205 0.000 0.954 12 K HN 0.708 nan 8.250 nan 0.000 0.474 13 H N -0.012 119.079 119.070 0.036 0.000 4.807 13 H HA -0.252 4.304 4.556 0.000 0.000 0.103 13 H C -0.281 175.081 175.328 0.057 0.000 0.622 13 H CA 1.685 57.758 56.048 0.042 0.000 1.203 13 H CB -1.007 28.774 29.762 0.032 0.000 0.637 13 H HN 0.700 nan 8.280 nan 0.000 0.601 14 N N 3.299 122.104 118.700 0.175 0.000 2.801 14 N HA 0.261 5.001 4.740 0.000 0.000 0.235 14 N C -2.830 172.800 175.510 0.199 0.000 1.069 14 N CA -1.570 51.586 53.050 0.176 0.000 0.946 14 N CB 0.976 39.579 38.487 0.193 0.000 1.212 14 N HN 0.086 nan 8.380 nan 0.000 0.509 15 P HA 0.239 nan 4.420 nan 0.000 0.274 15 P C -1.145 176.223 177.300 0.114 0.000 1.237 15 P CA 0.079 63.256 63.100 0.129 0.000 0.793 15 P CB 0.587 32.454 31.700 0.277 0.000 0.977 16 H N -0.289 118.863 119.070 0.137 0.000 3.124 16 H HA 0.239 4.795 4.556 0.000 0.000 0.328 16 H C -0.747 174.763 175.328 0.303 0.000 1.478 16 H CA -0.237 55.966 56.048 0.258 0.000 1.627 16 H CB -0.457 29.399 29.762 0.158 0.000 2.050 16 H HN 0.278 nan 8.280 nan 0.000 0.641 17 Y N 0.773 121.309 120.300 0.393 0.000 2.240 17 Y HA 0.453 5.003 4.550 0.000 0.000 0.341 17 Y C 0.826 176.930 175.900 0.339 0.000 1.326 17 Y CA -0.504 57.816 58.100 0.366 0.000 1.569 17 Y CB 0.718 39.341 38.460 0.270 0.000 1.426 17 Y HN 0.276 nan 8.280 nan 0.000 0.587 18 R N 1.028 121.769 120.500 0.403 0.000 2.575 18 R HA 0.314 4.654 4.340 0.000 0.000 0.292 18 R C -1.672 174.676 176.300 0.080 0.000 1.246 18 R CA -0.771 55.443 56.100 0.190 0.000 0.973 18 R CB 0.941 31.251 30.300 0.016 0.000 1.187 18 R HN 0.450 nan 8.270 nan 0.000 0.478 19 I N 2.869 123.481 120.570 0.070 0.000 2.845 19 I HA -0.070 4.100 4.170 0.000 0.000 0.290 19 I C 0.340 176.439 176.117 -0.031 0.000 1.202 19 I CA 0.801 62.103 61.300 0.003 0.000 1.406 19 I CB 0.217 38.207 38.000 -0.016 0.000 1.383 19 I HN 0.241 nan 8.210 nan 0.000 0.549 20 V N 7.364 127.246 119.914 -0.053 0.000 3.120 20 V HA 0.537 4.657 4.120 0.000 0.000 0.303 20 V C -1.230 174.828 176.094 -0.060 0.000 1.238 20 V CA -0.883 61.366 62.300 -0.084 0.000 1.008 20 V CB 2.585 34.230 31.823 -0.296 0.000 1.064 20 V HN 0.388 nan 8.190 nan 0.000 0.434 21 V N 5.590 125.464 119.914 -0.067 0.000 2.439 21 V HA 0.903 5.023 4.120 0.000 0.000 0.282 21 V C -0.113 175.881 176.094 -0.167 0.000 1.039 21 V CA 1.142 63.314 62.300 -0.214 0.000 0.913 21 V CB 1.319 32.791 31.823 -0.585 0.000 0.983 21 V HN 1.296 nan 8.190 nan 0.000 0.460 22 T N 4.001 118.457 114.554 -0.163 0.000 2.786 22 T HA 0.225 4.576 4.350 0.000 0.000 0.316 22 T C -1.512 173.123 174.700 -0.109 0.000 1.503 22 T CA -0.594 61.447 62.100 -0.097 0.000 1.019 22 T CB 1.583 70.462 68.868 0.018 0.000 1.415 22 T HN 0.899 nan 8.240 nan 0.000 0.496 23 D N 1.466 121.816 120.400 -0.083 0.000 2.390 23 D HA 0.346 4.986 4.640 0.000 0.000 0.249 23 D C 1.453 177.726 176.300 -0.044 0.000 1.144 23 D CA 0.460 54.418 54.000 -0.070 0.000 0.880 23 D CB 1.678 42.446 40.800 -0.054 0.000 1.182 23 D HN 0.710 nan 8.370 nan 0.000 0.451 24 A N 5.523 128.318 122.820 -0.043 0.000 1.927 24 A HA -0.237 4.083 4.320 0.000 0.000 0.220 24 A C 1.958 179.530 177.584 -0.020 0.000 1.185 24 A CA 1.331 53.350 52.037 -0.029 0.000 0.639 24 A CB -0.289 18.695 19.000 -0.027 0.000 0.820 24 A HN 0.741 nan 8.150 nan 0.000 0.451 25 R N -1.006 119.483 120.500 -0.019 0.000 2.339 25 R HA 0.055 4.395 4.340 0.000 0.000 0.199 25 R C 0.733 177.026 176.300 -0.011 0.000 1.018 25 R CA -0.034 56.058 56.100 -0.014 0.000 1.036 25 R CB -0.078 30.214 30.300 -0.014 0.000 0.899 25 R HN 0.307 nan 8.270 nan 0.000 0.473 26 R N 2.005 122.500 120.500 -0.009 0.000 2.571 26 R HA 0.143 4.483 4.340 0.000 0.000 0.259 26 R C 0.437 176.736 176.300 -0.001 0.000 1.226 26 R CA 0.040 56.139 56.100 -0.002 0.000 1.157 26 R CB 0.404 30.709 30.300 0.009 0.000 1.220 26 R HN 0.107 nan 8.270 nan 0.000 0.605 27 K N -0.120 120.281 120.400 0.002 0.000 2.139 27 K HA 0.351 4.671 4.320 0.000 0.000 0.243 27 K C 0.927 177.525 176.600 -0.004 0.000 0.983 27 K CA -0.813 55.471 56.287 -0.006 0.000 0.890 27 K CB 1.594 34.087 32.500 -0.013 0.000 1.090 27 K HN 0.316 nan 8.250 nan 0.000 0.445 28 R N 0.673 121.162 120.500 -0.019 0.000 2.113 28 R HA -0.185 4.155 4.340 0.000 0.000 0.231 28 R C 0.691 176.960 176.300 -0.051 0.000 1.129 28 R CA 2.528 58.611 56.100 -0.029 0.000 0.915 28 R CB -0.361 29.911 30.300 -0.046 0.000 0.837 28 R HN 0.732 nan 8.270 nan 0.000 0.430 29 D N 0.127 120.464 120.400 -0.105 0.000 2.371 29 D HA 0.068 4.708 4.640 0.000 0.000 0.234 29 D C 0.606 176.891 176.300 -0.025 0.000 1.049 29 D CA 0.791 54.690 54.000 -0.169 0.000 0.907 29 D CB -0.278 40.378 40.800 -0.240 0.000 0.891 29 D HN 0.434 nan 8.370 nan 0.000 0.531 30 G N 0.556 109.369 108.800 0.022 0.000 2.647 30 G HA2 -0.070 3.890 3.960 0.000 0.000 0.271 30 G HA3 -0.070 3.890 3.960 0.000 0.000 0.271 30 G C 0.091 175.066 174.900 0.125 0.000 1.300 30 G CA -0.647 44.485 45.100 0.053 0.000 0.997 30 G HN 0.140 nan 8.290 nan 0.000 0.533 31 K N 0.429 120.865 120.400 0.060 0.000 2.315 31 K HA 0.211 4.531 4.320 0.000 0.000 0.291 31 K C -0.431 176.191 176.600 0.038 0.000 1.074 31 K CA -0.495 55.791 56.287 -0.003 0.000 0.936 31 K CB -0.077 32.396 32.500 -0.046 0.000 1.049 31 K HN 0.464 nan 8.250 nan 0.000 0.471 32 Y N 2.895 123.218 120.300 0.038 0.000 2.298 32 Y HA 0.179 4.730 4.550 0.000 0.000 0.329 32 Y C 1.056 176.955 175.900 -0.001 0.000 1.293 32 Y CA -1.219 56.891 58.100 0.016 0.000 1.388 32 Y CB 0.220 38.708 38.460 0.047 0.000 1.309 32 Y HN 0.294 nan 8.280 nan 0.000 0.544 33 I N 0.105 120.746 120.570 0.118 0.000 2.333 33 I HA -0.002 4.168 4.170 0.000 0.000 0.246 33 I C 0.555 176.747 176.117 0.126 0.000 1.106 33 I CA 1.186 62.497 61.300 0.019 0.000 1.411 33 I CB -0.945 36.958 38.000 -0.162 0.000 1.082 33 I HN 0.914 nan 8.210 nan 0.000 0.420 34 E N 0.438 120.788 120.200 0.250 0.000 2.400 34 E HA 0.189 4.539 4.350 0.000 0.000 0.285 34 E C -1.016 175.814 176.600 0.383 0.000 1.005 34 E CA -0.630 55.981 56.400 0.352 0.000 0.816 34 E CB 1.977 31.954 29.700 0.463 0.000 1.220 34 E HN -0.009 nan 8.360 nan 0.000 0.426 35 K N 4.522 125.148 120.400 0.377 0.000 2.172 35 K HA 0.369 4.689 4.320 0.000 0.000 0.276 35 K C 0.694 177.396 176.600 0.171 0.000 1.013 35 K CA -0.224 56.192 56.287 0.216 0.000 0.913 35 K CB 0.623 33.268 32.500 0.241 0.000 1.055 35 K HN 0.588 nan 8.250 nan 0.000 0.461 36 I N -0.385 120.248 120.570 0.106 0.000 4.338 36 I HA 0.455 4.625 4.170 0.000 0.000 0.329 36 I C 0.287 176.407 176.117 0.004 0.000 1.378 36 I CA -0.585 60.769 61.300 0.089 0.000 1.170 36 I CB 1.207 39.285 38.000 0.131 0.000 1.206 36 I HN 0.617 nan 8.210 nan 0.000 0.432 37 G N 1.187 109.976 108.800 -0.019 0.000 2.404 37 G HA2 0.370 4.330 3.960 0.000 0.000 0.298 37 G HA3 0.370 4.330 3.960 0.000 0.000 0.298 37 G C -1.612 173.262 174.900 -0.043 0.000 1.577 37 G CA -0.597 44.425 45.100 -0.129 0.000 0.847 37 G HN 0.254 nan 8.290 nan 0.000 0.598 38 Y N -0.422 119.920 120.300 0.070 0.000 2.618 38 Y HA 0.922 5.472 4.550 0.000 0.000 0.326 38 Y C -0.451 175.583 175.900 0.224 0.000 1.168 38 Y CA -2.372 55.801 58.100 0.121 0.000 1.269 38 Y CB 1.388 39.901 38.460 0.088 0.000 1.388 38 Y HN 0.959 nan 8.280 nan 0.000 0.528 39 Y N -0.229 120.310 120.300 0.399 0.000 2.641 39 Y HA 0.429 4.979 4.550 0.000 0.000 0.333 39 Y C -2.320 173.754 175.900 0.290 0.000 1.174 39 Y CA -1.389 56.880 58.100 0.282 0.000 1.057 39 Y CB 2.055 40.607 38.460 0.154 0.000 1.322 39 Y HN 0.816 nan 8.280 nan 0.000 0.457 40 D N 5.927 125.933 120.400 -0.656 0.000 2.402 40 D HA 0.362 5.002 4.640 0.000 0.000 0.252 40 D C -2.340 173.511 176.300 -0.748 0.000 1.294 40 D CA -2.296 51.390 54.000 -0.524 0.000 0.948 40 D CB 2.345 43.020 40.800 -0.209 0.000 1.202 40 D HN 0.350 nan 8.370 nan 0.000 0.561 41 P HA -0.037 nan 4.420 nan 0.000 0.236 41 P C 0.608 177.847 177.300 -0.101 0.000 1.172 41 P CA 0.420 63.447 63.100 -0.122 0.000 0.759 41 P CB 0.467 32.277 31.700 0.183 0.000 0.843 42 R N -0.336 120.064 120.500 -0.166 0.000 2.419 42 R HA 0.143 4.483 4.340 0.000 0.000 0.235 42 R C 0.379 176.552 176.300 -0.212 0.000 0.899 42 R CA -0.191 55.822 56.100 -0.145 0.000 1.048 42 R CB 0.079 30.323 30.300 -0.094 0.000 1.182 42 R HN -0.040 nan 8.270 nan 0.000 0.544 43 K N 0.457 120.719 120.400 -0.229 0.000 3.069 43 K HA -0.149 4.171 4.320 0.000 0.000 0.267 43 K C 0.540 177.031 176.600 -0.182 0.000 1.082 43 K CA 1.323 57.429 56.287 -0.301 0.000 0.782 43 K CB -2.530 29.446 32.500 -0.873 0.000 1.230 43 K HN 0.408 nan 8.250 nan 0.000 0.488 44 T N -2.630 111.872 114.554 -0.085 0.000 3.427 44 T HA 0.079 4.429 4.350 0.000 0.000 0.256 44 T C 0.361 175.065 174.700 0.007 0.000 1.172 44 T CA 0.566 62.643 62.100 -0.038 0.000 1.018 44 T CB -0.027 68.841 68.868 0.001 0.000 0.981 44 T HN 0.263 nan 8.240 nan 0.000 0.555 45 T N 1.888 116.459 114.554 0.029 0.000 2.893 45 T HA 0.377 4.727 4.350 0.000 0.000 0.337 45 T C -2.660 172.144 174.700 0.173 0.000 1.587 45 T CA -1.063 61.088 62.100 0.084 0.000 1.066 45 T CB 2.327 71.255 68.868 0.100 0.000 1.414 45 T HN -0.206 nan 8.240 nan 0.000 0.488 46 P HA 0.152 nan 4.420 nan 0.000 0.252 46 P C -0.208 177.274 177.300 0.302 0.000 1.265 46 P CA 0.549 63.804 63.100 0.259 0.000 0.775 46 P CB 0.207 31.999 31.700 0.152 0.000 1.128 47 D N -0.013 120.560 120.400 0.288 0.000 2.670 47 D HA 0.034 4.674 4.640 0.000 0.000 0.255 47 D C 0.723 177.219 176.300 0.326 0.000 1.286 47 D CA -0.276 53.883 54.000 0.265 0.000 0.830 47 D CB -0.269 40.654 40.800 0.205 0.000 1.065 47 D HN 0.402 nan 8.370 nan 0.000 0.486 48 W N 1.495 122.847 121.300 0.087 0.000 3.278 48 W HA 0.439 5.099 4.660 0.000 0.000 0.375 48 W C -0.531 176.016 176.519 0.046 0.000 1.110 48 W CA -0.319 57.023 57.345 -0.004 0.000 1.814 48 W CB -0.922 28.469 29.460 -0.115 0.000 0.899 48 W HN -0.118 nan 8.180 nan 0.000 0.774 49 L N 0.700 121.895 121.223 -0.047 0.000 3.129 49 L HA 0.395 4.735 4.340 0.000 0.000 0.231 49 L C -1.567 175.126 176.870 -0.295 0.000 0.989 49 L CA -0.940 53.799 54.840 -0.168 0.000 1.068 49 L CB 0.933 42.740 42.059 -0.420 0.000 1.476 49 L HN 0.017 nan 8.230 nan 0.000 0.410 50 K N 2.489 122.644 120.400 -0.408 0.000 2.479 50 K HA 0.435 4.755 4.320 0.000 0.000 0.320 50 K C -2.377 174.001 176.600 -0.370 0.000 1.255 50 K CA -0.156 55.859 56.287 -0.454 0.000 1.151 50 K CB 0.546 32.575 32.500 -0.784 0.000 1.421 50 K HN 0.459 nan 8.250 nan 0.000 0.448 51 V N 3.814 123.604 119.914 -0.206 0.000 2.327 51 V HA 0.140 4.260 4.120 0.000 0.000 0.272 51 V C 0.074 176.120 176.094 -0.080 0.000 1.019 51 V CA -0.914 61.309 62.300 -0.128 0.000 0.814 51 V CB 1.142 32.916 31.823 -0.080 0.000 1.040 51 V HN 0.675 nan 8.190 nan 0.000 0.440 52 D N 3.769 124.128 120.400 -0.068 0.000 2.512 52 D HA -0.075 4.565 4.640 0.000 0.000 0.283 52 D C 1.451 177.737 176.300 -0.023 0.000 1.456 52 D CA 0.549 54.528 54.000 -0.036 0.000 1.224 52 D CB 0.919 41.712 40.800 -0.011 0.000 1.140 52 D HN 0.479 nan 8.370 nan 0.000 0.553 53 V N 1.765 121.659 119.914 -0.033 0.000 2.568 53 V HA -0.222 3.898 4.120 0.000 0.000 0.253 53 V C 2.012 178.085 176.094 -0.036 0.000 1.072 53 V CA 1.199 63.477 62.300 -0.036 0.000 1.084 53 V CB -0.417 31.382 31.823 -0.040 0.000 0.676 53 V HN 0.323 nan 8.190 nan 0.000 0.469 54 E N 1.055 121.233 120.200 -0.037 0.000 2.070 54 E HA -0.209 4.141 4.350 0.000 0.000 0.197 54 E C 2.430 179.000 176.600 -0.049 0.000 1.004 54 E CA 1.786 58.157 56.400 -0.049 0.000 0.805 54 E CB -0.326 29.343 29.700 -0.053 0.000 0.744 54 E HN 0.637 nan 8.360 nan 0.000 0.451 55 R N 0.267 120.750 120.500 -0.028 0.000 2.052 55 R HA 0.111 4.451 4.340 0.000 0.000 0.224 55 R C 2.430 178.746 176.300 0.027 0.000 1.149 55 R CA 0.988 57.079 56.100 -0.016 0.000 0.962 55 R CB -0.901 29.426 30.300 0.045 0.000 0.856 55 R HN 0.147 nan 8.270 nan 0.000 0.433 56 A N 1.783 124.639 122.820 0.060 0.000 1.958 56 A HA -0.213 4.107 4.320 0.000 0.000 0.221 56 A C 2.223 179.813 177.584 0.009 0.000 1.178 56 A CA 1.597 53.678 52.037 0.072 0.000 0.642 56 A CB -0.516 18.498 19.000 0.023 0.000 0.816 56 A HN 0.241 nan 8.150 nan 0.000 0.453 57 R N -2.554 117.927 120.500 -0.032 0.000 2.189 57 R HA -0.065 4.275 4.340 0.000 0.000 0.218 57 R C 1.994 178.288 176.300 -0.011 0.000 1.074 57 R CA 1.226 57.289 56.100 -0.062 0.000 0.991 57 R CB -0.318 29.939 30.300 -0.071 0.000 0.883 57 R HN 0.834 nan 8.270 nan 0.000 0.457 58 Y N -0.316 119.886 120.300 -0.163 0.000 2.109 58 Y HA -0.253 4.297 4.550 0.000 0.000 0.281 58 Y C 1.625 177.431 175.900 -0.158 0.000 1.113 58 Y CA 1.261 59.213 58.100 -0.247 0.000 1.098 58 Y CB -0.387 37.791 38.460 -0.471 0.000 0.996 58 Y HN 0.023 nan 8.280 nan 0.000 0.485 59 W N 1.001 122.073 121.300 -0.381 0.000 2.401 59 W HA -0.228 4.432 4.660 -0.000 0.000 0.264 59 W C 1.764 178.109 176.519 -0.291 0.000 1.209 59 W CA 0.532 57.605 57.345 -0.453 0.000 1.170 59 W CB -0.122 29.213 29.460 -0.208 0.000 1.134 59 W HN 0.239 nan 8.180 nan 0.000 0.587 60 L N -0.441 120.777 121.223 -0.009 0.000 2.354 60 L HA -0.073 4.267 4.340 0.000 0.000 0.212 60 L C 2.569 179.412 176.870 -0.046 0.000 1.091 60 L CA 1.058 55.882 54.840 -0.027 0.000 0.828 60 L CB -0.792 41.227 42.059 -0.068 0.000 0.973 60 L HN -0.087 nan 8.230 nan 0.000 0.461 61 S N -0.026 115.635 115.700 -0.066 0.000 2.481 61 S HA -0.061 4.409 4.470 0.000 0.000 0.231 61 S C 1.291 175.872 174.600 -0.032 0.000 0.996 61 S CA 0.729 58.911 58.200 -0.031 0.000 0.942 61 S CB -0.332 62.883 63.200 0.023 0.000 0.768 61 S HN 0.293 nan 8.310 nan 0.000 0.520 62 V N -2.045 117.825 119.914 -0.073 0.000 3.006 62 V HA 0.706 4.826 4.120 0.000 0.000 0.357 62 V C 0.743 176.835 176.094 -0.003 0.000 1.377 62 V CA -0.521 61.761 62.300 -0.031 0.000 1.198 62 V CB -0.948 30.841 31.823 -0.055 0.000 1.216 62 V HN 0.681 nan 8.190 nan 0.000 0.520 63 G N 0.236 109.031 108.800 -0.007 0.000 3.138 63 G HA2 0.340 4.300 3.960 0.000 0.000 0.685 63 G HA3 0.340 4.300 3.960 0.000 0.000 0.685 63 G C 0.080 174.978 174.900 -0.004 0.000 0.995 63 G CA -0.098 45.001 45.100 -0.003 0.000 0.849 63 G HN 2.138 nan 8.290 nan 0.000 0.537 64 A N 3.062 125.878 122.820 -0.007 0.000 3.076 64 A HA 0.510 4.830 4.320 0.000 0.000 0.192 64 A C 0.595 178.168 177.584 -0.018 0.000 1.076 64 A CA 0.434 52.457 52.037 -0.024 0.000 1.235 64 A CB 0.102 19.094 19.000 -0.013 0.000 1.249 64 A HN 1.465 nan 8.150 nan 0.000 0.622 65 Q N 1.395 121.190 119.800 -0.008 0.000 4.051 65 Q HA -0.095 4.245 4.340 0.000 0.000 0.398 65 Q C -2.274 173.726 176.000 -0.001 0.000 1.037 65 Q CA 0.620 56.425 55.803 0.002 0.000 1.328 65 Q CB -0.709 28.028 28.738 -0.002 0.000 1.070 65 Q HN 0.597 nan 8.270 nan 0.000 0.484 66 P HA 0.135 nan 4.420 nan 0.000 0.279 66 P C -0.316 176.989 177.300 0.008 0.000 1.252 66 P CA -0.435 62.673 63.100 0.014 0.000 0.811 66 P CB 0.786 32.514 31.700 0.045 0.000 1.035 67 T N 1.342 115.891 114.554 -0.008 0.000 2.855 67 T HA -0.019 4.331 4.350 0.000 0.000 0.322 67 T C 1.226 175.914 174.700 -0.020 0.000 1.088 67 T CA 0.182 62.271 62.100 -0.018 0.000 1.104 67 T CB 0.000 68.849 68.868 -0.032 0.000 0.996 67 T HN 0.412 nan 8.240 nan 0.000 0.549 68 D N 1.302 121.685 120.400 -0.028 0.000 2.085 68 D HA -0.093 4.547 4.640 0.000 0.000 0.199 68 D C 2.447 178.712 176.300 -0.058 0.000 0.981 68 D CA 1.836 55.815 54.000 -0.036 0.000 0.834 68 D CB -0.657 40.123 40.800 -0.033 0.000 0.992 68 D HN 0.745 nan 8.370 nan 0.000 0.457 69 T N -0.927 113.584 114.554 -0.071 0.000 3.051 69 T HA 0.075 4.425 4.350 0.000 0.000 0.269 69 T C 1.708 176.321 174.700 -0.145 0.000 1.127 69 T CA 1.249 63.287 62.100 -0.104 0.000 1.107 69 T CB 0.038 68.836 68.868 -0.116 0.000 0.898 69 T HN 0.061 nan 8.240 nan 0.000 0.517 70 A N 1.240 123.992 122.820 -0.115 0.000 1.956 70 A HA 0.293 4.613 4.320 0.000 0.000 0.212 70 A C 2.432 179.980 177.584 -0.060 0.000 1.188 70 A CA 0.780 52.745 52.037 -0.120 0.000 0.675 70 A CB -0.595 18.357 19.000 -0.081 0.000 0.845 70 A HN 0.505 nan 8.150 nan 0.000 0.455 71 R N 0.193 120.678 120.500 -0.024 0.000 2.103 71 R HA -0.203 4.137 4.340 0.000 0.000 0.242 71 R C 2.372 178.639 176.300 -0.055 0.000 1.142 71 R CA 1.852 57.968 56.100 0.027 0.000 0.960 71 R CB -0.344 29.954 30.300 -0.003 0.000 0.858 71 R HN 0.558 nan 8.270 nan 0.000 0.439 72 R N 0.741 121.180 120.500 -0.102 0.000 2.088 72 R HA -0.147 4.193 4.340 0.000 0.000 0.232 72 R C 2.263 178.512 176.300 -0.085 0.000 1.136 72 R CA 2.043 58.073 56.100 -0.117 0.000 0.926 72 R CB -0.595 29.649 30.300 -0.095 0.000 0.837 72 R HN 0.317 nan 8.270 nan 0.000 0.429 73 L N 1.209 122.373 121.223 -0.098 0.000 2.450 73 L HA -0.194 4.146 4.340 0.000 0.000 0.225 73 L C 2.213 179.060 176.870 -0.039 0.000 1.145 73 L CA 0.712 55.493 54.840 -0.099 0.000 0.801 73 L CB -0.335 41.600 42.059 -0.206 0.000 0.924 73 L HN 0.386 nan 8.230 nan 0.000 0.447 74 L N -1.147 120.098 121.223 0.037 0.000 2.200 74 L HA -0.053 4.287 4.340 0.000 0.000 0.200 74 L C 2.784 179.804 176.870 0.249 0.000 1.072 74 L CA 0.592 55.537 54.840 0.175 0.000 0.787 74 L CB -0.368 41.914 42.059 0.371 0.000 0.957 74 L HN 0.181 nan 8.230 nan 0.000 0.459 75 R N 0.583 121.161 120.500 0.129 0.000 2.082 75 R HA -0.253 4.087 4.340 0.000 0.000 0.234 75 R C 2.216 178.529 176.300 0.021 0.000 1.136 75 R CA 2.015 58.111 56.100 -0.007 0.000 0.935 75 R CB -0.300 29.770 30.300 -0.382 0.000 0.842 75 R HN 0.325 nan 8.270 nan 0.000 0.430 76 Q N -0.423 119.360 119.800 -0.029 0.000 2.515 76 Q HA -0.109 4.231 4.340 0.000 0.000 0.215 76 Q C 0.739 176.713 176.000 -0.043 0.000 0.983 76 Q CA 1.364 57.148 55.803 -0.031 0.000 0.905 76 Q CB 0.099 28.814 28.738 -0.038 0.000 0.961 76 Q HN 0.446 nan 8.270 nan 0.000 0.503 77 A N -0.431 122.379 122.820 -0.017 0.000 2.430 77 A HA 0.424 4.744 4.320 0.000 0.000 0.243 77 A C 0.961 178.549 177.584 0.008 0.000 1.254 77 A CA 0.348 52.363 52.037 -0.036 0.000 0.914 77 A CB 0.098 19.070 19.000 -0.048 0.000 0.998 77 A HN 0.454 nan 8.150 nan 0.000 0.515 78 G N -0.555 108.276 108.800 0.052 0.000 2.359 78 G HA2 -0.165 3.795 3.960 0.000 0.000 0.298 78 G HA3 -0.165 3.795 3.960 0.000 0.000 0.298 78 G C 0.435 175.385 174.900 0.084 0.000 1.030 78 G CA 0.353 45.498 45.100 0.074 0.000 1.149 78 G HN 0.794 nan 8.290 nan 0.000 0.512 79 V N -1.014 119.003 119.914 0.172 0.000 3.661 79 V HA 0.258 4.378 4.120 0.000 0.000 0.271 79 V C 1.960 177.974 176.094 -0.134 0.000 1.315 79 V CA 1.277 63.579 62.300 0.003 0.000 1.072 79 V CB -0.309 31.475 31.823 -0.066 0.000 0.830 79 V HN 0.427 nan 8.190 nan 0.000 0.443 80 F N -0.004 119.937 119.950 -0.014 0.000 2.500 80 F HA 0.336 4.863 4.527 0.000 0.000 0.285 80 F C 1.418 177.213 175.800 -0.008 0.000 1.088 80 F CA -0.603 57.391 58.000 -0.010 0.000 1.432 80 F CB -0.148 38.846 39.000 -0.010 0.000 1.131 80 F HN -0.109 nan 8.300 nan 0.000 0.582 81 R N 3.175 123.784 120.500 0.181 0.000 2.638 81 R HA -0.101 4.239 4.340 0.000 0.000 0.351 81 R C 1.230 177.562 176.300 0.054 0.000 0.871 81 R CA 0.112 56.269 56.100 0.094 0.000 1.091 81 R CB 0.227 30.566 30.300 0.065 0.000 0.900 81 R HN 0.330 nan 8.270 nan 0.000 0.405 82 Q N 3.582 123.410 119.800 0.046 0.000 2.360 82 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 82 Q C -0.029 175.980 176.000 0.015 0.000 0.915 82 Q CA 0.216 56.032 55.803 0.023 0.000 0.943 82 Q CB 0.375 29.126 28.738 0.022 0.000 1.064 82 Q HN 0.752 nan 8.270 nan 0.000 0.511 83 E N 0.018 120.229 120.200 0.019 0.000 4.609 83 E HA -0.281 4.069 4.350 0.000 0.000 0.178 83 E C 0.373 176.980 176.600 0.011 0.000 1.274 83 E CA 2.255 58.663 56.400 0.013 0.000 2.344 83 E CB -1.646 28.059 29.700 0.008 0.000 1.833 83 E HN 0.646 nan 8.360 nan 0.000 0.404 84 A N 0.000 122.825 122.820 0.009 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