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 1xnr_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 0.000 176.316 176.300 0.027 0.000 1.140 1 M CA 0.000 55.318 55.300 0.031 0.000 0.988 1 M CB 0.000 32.621 32.600 0.035 0.000 1.302 2 V N 2.035 121.972 119.914 0.038 0.000 2.583 2 V HA 0.580 4.700 4.120 -0.000 0.000 0.287 2 V C -0.491 175.602 176.094 -0.003 0.000 1.051 2 V CA 0.132 62.441 62.300 0.015 0.000 1.010 2 V CB 0.631 32.486 31.823 0.053 0.000 0.988 2 V HN 0.809 nan 8.190 nan 0.000 0.478 3 K N 5.937 126.308 120.400 -0.047 0.000 2.433 3 K HA 0.633 4.953 4.320 -0.000 0.000 0.252 3 K C -1.300 175.243 176.600 -0.095 0.000 1.015 3 K CA -0.899 55.362 56.287 -0.043 0.000 0.860 3 K CB 2.591 35.079 32.500 -0.019 0.000 1.359 3 K HN 0.588 nan 8.250 nan 0.000 0.452 4 I N 3.208 123.741 120.570 -0.062 0.000 2.405 4 I HA 0.294 4.464 4.170 -0.000 0.000 0.280 4 I C 0.099 176.183 176.117 -0.054 0.000 1.027 4 I CA -0.534 60.714 61.300 -0.087 0.000 1.161 4 I CB 0.674 38.643 38.000 -0.052 0.000 1.300 4 I HN 0.588 nan 8.210 nan 0.000 0.463 5 R N 4.792 125.256 120.500 -0.060 0.000 3.121 5 R HA 0.804 5.144 4.340 -0.000 0.000 0.242 5 R C -1.681 174.612 176.300 -0.011 0.000 1.402 5 R CA -0.963 55.124 56.100 -0.022 0.000 1.042 5 R CB 1.142 31.444 30.300 0.003 0.000 1.410 5 R HN 0.154 nan 8.270 nan 0.000 0.494 6 L N 0.734 121.988 121.223 0.053 0.000 2.322 6 L HA 0.636 4.976 4.340 -0.000 0.000 0.281 6 L C -0.547 176.440 176.870 0.196 0.000 1.014 6 L CA -0.516 54.411 54.840 0.144 0.000 0.815 6 L CB 1.694 43.888 42.059 0.225 0.000 1.247 6 L HN 0.873 nan 8.230 nan 0.000 0.421 7 A N 3.383 126.267 122.820 0.107 0.000 2.317 7 A HA 0.703 5.023 4.320 -0.000 0.000 0.327 7 A C -0.139 177.462 177.584 0.028 0.000 1.178 7 A CA -0.670 51.407 52.037 0.067 0.000 0.817 7 A CB 0.597 19.564 19.000 -0.055 0.000 1.189 7 A HN 0.679 nan 8.150 nan 0.000 0.489 8 R N 2.378 122.922 120.500 0.073 0.000 2.210 8 R HA 0.431 4.771 4.340 -0.000 0.000 0.338 8 R C -0.984 175.507 176.300 0.319 0.000 1.062 8 R CA 0.085 56.113 56.100 -0.120 0.000 0.902 8 R CB -0.013 30.178 30.300 -0.182 0.000 1.050 8 R HN 0.806 nan 8.270 nan 0.000 0.461 9 F N 2.193 122.049 119.950 -0.157 0.000 2.688 9 F HA 0.249 4.776 4.527 -0.000 0.000 0.310 9 F C 1.580 177.349 175.800 -0.051 0.000 1.098 9 F CA -0.689 57.275 58.000 -0.060 0.000 1.228 9 F CB 1.095 40.094 39.000 -0.001 0.000 1.042 9 F HN 0.712 nan 8.300 nan 0.000 0.557 10 G N 0.308 109.172 108.800 0.107 0.000 2.522 10 G HA2 0.180 4.140 3.960 -0.000 0.000 0.223 10 G HA3 0.180 4.140 3.960 -0.000 0.000 0.223 10 G C -0.264 174.650 174.900 0.023 0.000 1.565 10 G CA 0.028 45.195 45.100 0.112 0.000 1.053 10 G HN 0.166 nan 8.290 nan 0.000 0.547 11 S N -1.956 113.766 115.700 0.036 0.000 2.632 11 S HA 0.441 4.911 4.470 -0.000 0.000 0.289 11 S C -0.286 174.310 174.600 -0.006 0.000 1.115 11 S CA -0.687 57.513 58.200 -0.001 0.000 0.889 11 S CB 1.483 64.687 63.200 0.008 0.000 1.116 11 S HN 0.602 nan 8.310 nan 0.000 0.486 12 K N 1.650 122.021 120.400 -0.049 0.000 2.491 12 K HA -0.033 4.287 4.320 -0.000 0.000 0.279 12 K C -0.354 176.214 176.600 -0.053 0.000 1.026 12 K CA 0.650 56.854 56.287 -0.139 0.000 1.070 12 K CB -0.183 32.196 32.500 -0.202 0.000 0.887 12 K HN 0.830 nan 8.250 nan 0.000 0.481 13 H N 0.576 119.653 119.070 0.012 0.000 3.395 13 H HA -0.191 4.365 4.556 -0.000 0.000 0.222 13 H C -0.580 174.762 175.328 0.024 0.000 1.099 13 H CA 1.305 57.361 56.048 0.015 0.000 1.182 13 H CB -1.399 28.370 29.762 0.010 0.000 1.188 13 H HN 0.733 nan 8.280 nan 0.000 0.317 14 N N 0.538 119.319 118.700 0.134 0.000 2.642 14 N HA 0.147 4.887 4.740 -0.000 0.000 0.308 14 N C -2.844 172.775 175.510 0.182 0.000 1.914 14 N CA -1.356 51.786 53.050 0.152 0.000 0.893 14 N CB 0.748 39.325 38.487 0.150 0.000 1.322 14 N HN 0.012 nan 8.380 nan 0.000 0.490 15 P HA 0.055 nan 4.420 nan 0.000 0.262 15 P C -1.003 176.236 177.300 -0.102 0.000 1.199 15 P CA 0.502 63.590 63.100 -0.020 0.000 0.763 15 P CB 0.417 32.140 31.700 0.038 0.000 0.790 16 H N 1.994 120.989 119.070 -0.126 0.000 2.840 16 H HA 0.415 4.971 4.556 -0.000 0.000 0.340 16 H C -0.291 174.990 175.328 -0.078 0.000 1.004 16 H CA -0.151 55.898 56.048 0.001 0.000 1.288 16 H CB 0.697 30.484 29.762 0.043 0.000 1.607 16 H HN 0.296 nan 8.280 nan 0.000 0.522 17 Y N 1.104 121.461 120.300 0.097 0.000 2.565 17 Y HA 0.607 5.157 4.550 -0.000 0.000 0.325 17 Y C 0.407 176.327 175.900 0.034 0.000 1.221 17 Y CA -0.969 57.179 58.100 0.081 0.000 1.316 17 Y CB 1.123 39.666 38.460 0.139 0.000 1.404 17 Y HN 0.308 nan 8.280 nan 0.000 0.527 18 R N 1.022 121.568 120.500 0.076 0.000 2.500 18 R HA 0.358 4.698 4.340 -0.000 0.000 0.299 18 R C -1.735 174.524 176.300 -0.069 0.000 1.038 18 R CA -0.776 55.279 56.100 -0.075 0.000 0.903 18 R CB 1.330 31.378 30.300 -0.420 0.000 1.177 18 R HN 0.467 nan 8.270 nan 0.000 0.455 19 I N 3.417 123.980 120.570 -0.012 0.000 2.662 19 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 19 I C 0.086 176.095 176.117 -0.180 0.000 1.161 19 I CA 0.627 61.889 61.300 -0.064 0.000 1.415 19 I CB 0.536 38.499 38.000 -0.062 0.000 1.385 19 I HN 0.204 nan 8.210 nan 0.000 0.552 20 V N 7.002 126.790 119.914 -0.210 0.000 2.841 20 V HA 0.427 4.547 4.120 -0.000 0.000 0.310 20 V C -0.313 175.609 176.094 -0.286 0.000 1.090 20 V CA -0.907 61.191 62.300 -0.338 0.000 0.930 20 V CB 2.321 33.880 31.823 -0.438 0.000 1.014 20 V HN 0.293 nan 8.190 nan 0.000 0.425 21 V N 3.050 122.733 119.914 -0.385 0.000 2.465 21 V HA 0.751 4.871 4.120 -0.000 0.000 0.279 21 V C 0.246 176.138 176.094 -0.336 0.000 1.045 21 V CA 0.314 62.320 62.300 -0.490 0.000 0.938 21 V CB 1.470 32.665 31.823 -1.046 0.000 0.986 21 V HN 1.070 nan 8.190 nan 0.000 0.467 22 T N 2.655 117.068 114.554 -0.235 0.000 2.749 22 T HA 0.215 4.565 4.350 -0.000 0.000 0.310 22 T C -1.585 173.072 174.700 -0.071 0.000 1.496 22 T CA -0.669 61.371 62.100 -0.101 0.000 1.006 22 T CB 1.800 70.667 68.868 -0.003 0.000 1.457 22 T HN 0.790 nan 8.240 nan 0.000 0.497 23 D N 1.118 121.504 120.400 -0.022 0.000 2.345 23 D HA 0.394 5.034 4.640 -0.000 0.000 0.247 23 D C 1.358 177.661 176.300 0.006 0.000 1.108 23 D CA 0.285 54.284 54.000 -0.001 0.000 0.894 23 D CB 1.769 42.579 40.800 0.017 0.000 1.203 23 D HN 0.695 nan 8.370 nan 0.000 0.430 24 A N 4.753 127.579 122.820 0.009 0.000 2.024 24 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 24 A C 2.032 179.628 177.584 0.020 0.000 1.164 24 A CA 1.120 53.166 52.037 0.014 0.000 0.643 24 A CB -0.205 18.804 19.000 0.015 0.000 0.806 24 A HN 0.701 nan 8.150 nan 0.000 0.451 25 R N -1.194 119.319 120.500 0.020 0.000 2.307 25 R HA 0.059 4.399 4.340 -0.000 0.000 0.199 25 R C 0.940 177.255 176.300 0.025 0.000 1.000 25 R CA 0.091 56.204 56.100 0.022 0.000 1.023 25 R CB -0.102 30.210 30.300 0.020 0.000 0.908 25 R HN 0.348 nan 8.270 nan 0.000 0.473 26 R N 1.893 122.410 120.500 0.028 0.000 2.707 26 R HA 0.071 4.411 4.340 -0.000 0.000 0.270 26 R C -0.265 176.060 176.300 0.041 0.000 1.083 26 R CA 0.086 56.206 56.100 0.034 0.000 1.182 26 R CB 0.475 30.800 30.300 0.041 0.000 1.084 26 R HN -0.137 nan 8.270 nan 0.000 0.528 27 K N 1.499 121.925 120.400 0.043 0.000 2.344 27 K HA -0.076 4.244 4.320 -0.000 0.000 0.260 27 K C 1.147 177.789 176.600 0.069 0.000 0.988 27 K CA 0.280 56.595 56.287 0.048 0.000 0.909 27 K CB 0.326 32.852 32.500 0.043 0.000 0.968 27 K HN 0.521 nan 8.250 nan 0.000 0.505 28 R N 1.180 121.724 120.500 0.074 0.000 2.082 28 R HA -0.165 4.175 4.340 -0.000 0.000 0.228 28 R C 0.550 176.934 176.300 0.140 0.000 1.140 28 R CA 2.184 58.342 56.100 0.097 0.000 0.920 28 R CB -0.083 30.273 30.300 0.093 0.000 0.828 28 R HN 0.570 nan 8.270 nan 0.000 0.430 29 D N 0.351 120.842 120.400 0.151 0.000 2.323 29 D HA 0.123 4.763 4.640 -0.000 0.000 0.239 29 D C 0.427 176.844 176.300 0.195 0.000 1.129 29 D CA 0.620 54.765 54.000 0.240 0.000 0.865 29 D CB 0.205 41.115 40.800 0.184 0.000 0.913 29 D HN 0.450 nan 8.370 nan 0.000 0.517 30 G N 0.278 109.158 108.800 0.132 0.000 2.489 30 G HA2 0.021 3.981 3.960 -0.000 0.000 0.271 30 G HA3 0.021 3.981 3.960 -0.000 0.000 0.271 30 G C 0.047 174.989 174.900 0.069 0.000 1.427 30 G CA -0.677 44.470 45.100 0.078 0.000 1.057 30 G HN 0.101 nan 8.290 nan 0.000 0.532 31 K N 0.255 120.654 120.400 -0.000 0.000 2.378 31 K HA 0.189 4.509 4.320 -0.000 0.000 0.288 31 K C -0.518 176.075 176.600 -0.012 0.000 1.057 31 K CA -0.244 55.992 56.287 -0.084 0.000 0.971 31 K CB -0.033 32.423 32.500 -0.073 0.000 0.975 31 K HN 0.509 nan 8.250 nan 0.000 0.475 32 Y N 2.077 122.387 120.300 0.016 0.000 2.519 32 Y HA 0.363 4.913 4.550 -0.000 0.000 0.324 32 Y C 0.926 176.801 175.900 -0.042 0.000 1.214 32 Y CA -1.264 56.819 58.100 -0.029 0.000 1.260 32 Y CB 0.625 39.056 38.460 -0.047 0.000 1.311 32 Y HN 0.326 nan 8.280 nan 0.000 0.505 33 I N -0.267 120.420 120.570 0.195 0.000 2.584 33 I HA 0.071 4.241 4.170 -0.000 0.000 0.255 33 I C 0.237 176.444 176.117 0.150 0.000 1.145 33 I CA 1.051 62.402 61.300 0.086 0.000 1.462 33 I CB 0.228 38.153 38.000 -0.124 0.000 1.102 33 I HN 0.787 nan 8.210 nan 0.000 0.433 34 E N 0.975 121.232 120.200 0.095 0.000 2.431 34 E HA 0.164 4.514 4.350 -0.000 0.000 0.287 34 E C -1.187 175.272 176.600 -0.235 0.000 1.032 34 E CA -0.649 55.784 56.400 0.055 0.000 0.839 34 E CB 1.713 31.468 29.700 0.091 0.000 1.218 34 E HN -0.044 nan 8.360 nan 0.000 0.424 35 K N 4.701 124.964 120.400 -0.227 0.000 2.172 35 K HA 0.396 4.716 4.320 -0.000 0.000 0.276 35 K C 0.523 177.039 176.600 -0.140 0.000 1.013 35 K CA -0.253 55.811 56.287 -0.372 0.000 0.913 35 K CB 0.575 32.918 32.500 -0.262 0.000 1.055 35 K HN 0.569 nan 8.250 nan 0.000 0.461 36 I N -0.036 120.453 120.570 -0.135 0.000 4.160 36 I HA 0.478 4.648 4.170 -0.000 0.000 0.325 36 I C 0.192 176.283 176.117 -0.043 0.000 1.455 36 I CA -0.621 60.651 61.300 -0.047 0.000 1.142 36 I CB 1.029 39.014 38.000 -0.025 0.000 1.262 36 I HN 0.690 nan 8.210 nan 0.000 0.483 37 G N 1.197 109.978 108.800 -0.033 0.000 2.316 37 G HA2 0.379 4.339 3.960 -0.000 0.000 0.296 37 G HA3 0.379 4.339 3.960 -0.000 0.000 0.296 37 G C -1.905 173.047 174.900 0.087 0.000 1.399 37 G CA -0.426 44.659 45.100 -0.025 0.000 0.833 37 G HN 0.335 nan 8.290 nan 0.000 0.565 38 Y N -1.807 118.511 120.300 0.031 0.000 2.669 38 Y HA 0.897 5.447 4.550 -0.000 0.000 0.335 38 Y C -1.229 174.803 175.900 0.220 0.000 1.116 38 Y CA -2.148 56.010 58.100 0.096 0.000 1.081 38 Y CB 2.091 40.605 38.460 0.091 0.000 1.297 38 Y HN 1.179 nan 8.280 nan 0.000 0.484 39 Y N 1.293 121.794 120.300 0.334 0.000 2.348 39 Y HA 0.377 4.927 4.550 -0.000 0.000 0.321 39 Y C -2.192 173.910 175.900 0.336 0.000 1.163 39 Y CA -1.920 56.336 58.100 0.259 0.000 1.070 39 Y CB 1.716 40.246 38.460 0.115 0.000 1.250 39 Y HN 0.833 nan 8.280 nan 0.000 0.425 40 D N 9.230 129.603 120.400 -0.045 0.000 2.473 40 D HA 0.360 5.000 4.640 -0.000 0.000 0.226 40 D C -1.841 174.093 176.300 -0.610 0.000 1.089 40 D CA -2.589 51.214 54.000 -0.329 0.000 0.883 40 D CB 1.768 42.573 40.800 0.008 0.000 1.029 40 D HN 0.398 nan 8.370 nan 0.000 0.517 41 P HA -0.190 nan 4.420 nan 0.000 0.218 41 P C 0.700 177.792 177.300 -0.347 0.000 1.146 41 P CA 0.945 63.665 63.100 -0.633 0.000 0.820 41 P CB 0.341 31.828 31.700 -0.354 0.000 0.778 42 R N -0.419 119.885 120.500 -0.327 0.000 2.334 42 R HA 0.109 4.449 4.340 -0.000 0.000 0.216 42 R C 0.350 176.457 176.300 -0.322 0.000 0.905 42 R CA -0.220 55.724 56.100 -0.261 0.000 1.064 42 R CB -0.236 29.968 30.300 -0.162 0.000 1.046 42 R HN 0.015 nan 8.270 nan 0.000 0.508 43 K N 0.272 120.410 120.400 -0.437 0.000 3.078 43 K HA -0.198 4.122 4.320 -0.000 0.000 0.261 43 K C 0.960 177.478 176.600 -0.136 0.000 0.947 43 K CA 1.265 57.226 56.287 -0.543 0.000 0.702 43 K CB -2.315 29.365 32.500 -1.366 0.000 1.318 43 K HN 0.445 nan 8.250 nan 0.000 0.473 44 T N -4.390 110.154 114.554 -0.016 0.000 2.833 44 T HA -0.145 4.205 4.350 -0.000 0.000 0.269 44 T C 1.122 175.893 174.700 0.118 0.000 1.054 44 T CA 1.315 63.443 62.100 0.048 0.000 1.135 44 T CB -0.010 68.904 68.868 0.078 0.000 0.869 44 T HN 0.476 nan 8.240 nan 0.000 0.466 45 T N 2.152 116.827 114.554 0.202 0.000 2.928 45 T HA 0.398 4.748 4.350 -0.000 0.000 0.284 45 T C -1.838 173.041 174.700 0.298 0.000 1.008 45 T CA -2.157 60.076 62.100 0.222 0.000 1.057 45 T CB 1.636 70.645 68.868 0.235 0.000 1.018 45 T HN -0.041 nan 8.240 nan 0.000 0.493 46 P HA 0.072 nan 4.420 nan 0.000 0.231 46 P C -0.123 177.280 177.300 0.172 0.000 1.158 46 P CA 0.742 63.965 63.100 0.205 0.000 0.763 46 P CB 0.173 31.948 31.700 0.125 0.000 0.805 47 D N 0.260 120.774 120.400 0.189 0.000 2.400 47 D HA 0.070 4.710 4.640 -0.000 0.000 0.272 47 D C 0.444 176.874 176.300 0.217 0.000 1.220 47 D CA -0.769 53.282 54.000 0.085 0.000 0.897 47 D CB 0.039 40.913 40.800 0.123 0.000 1.134 47 D HN 0.127 nan 8.370 nan 0.000 0.507 48 W N 3.744 125.130 121.300 0.144 0.000 3.239 48 W HA 0.407 5.067 4.660 -0.000 0.000 0.348 48 W C -0.839 175.773 176.519 0.155 0.000 1.183 48 W CA -0.563 56.889 57.345 0.178 0.000 1.819 48 W CB 0.113 29.642 29.460 0.115 0.000 1.091 48 W HN 0.193 nan 8.180 nan 0.000 0.629 49 L N 2.131 123.157 121.223 -0.328 0.000 2.639 49 L HA 0.495 4.835 4.340 -0.000 0.000 0.264 49 L C -1.025 175.512 176.870 -0.555 0.000 0.948 49 L CA -0.645 53.970 54.840 -0.374 0.000 0.912 49 L CB 1.495 43.293 42.059 -0.435 0.000 1.294 49 L HN -0.121 nan 8.230 nan 0.000 0.412 50 K N 4.122 124.065 120.400 -0.762 0.000 2.395 50 K HA 0.892 5.212 4.320 -0.000 0.000 0.247 50 K C -2.092 174.266 176.600 -0.403 0.000 0.973 50 K CA -0.601 55.326 56.287 -0.600 0.000 0.828 50 K CB 2.541 34.596 32.500 -0.743 0.000 1.272 50 K HN 0.457 nan 8.250 nan 0.000 0.439 51 V N 2.542 122.311 119.914 -0.241 0.000 2.737 51 V HA 0.075 4.195 4.120 -0.000 0.000 0.298 51 V C -0.839 175.194 176.094 -0.103 0.000 1.163 51 V CA -1.003 61.202 62.300 -0.159 0.000 0.925 51 V CB 1.747 33.475 31.823 -0.158 0.000 1.037 51 V HN 0.853 nan 8.190 nan 0.000 0.433 52 D N 3.504 123.869 120.400 -0.058 0.000 2.662 52 D HA -0.015 4.625 4.640 -0.000 0.000 0.228 52 D C 1.481 177.761 176.300 -0.033 0.000 1.090 52 D CA 0.666 54.650 54.000 -0.028 0.000 1.118 52 D CB 1.026 41.831 40.800 0.009 0.000 1.129 52 D HN 0.520 nan 8.370 nan 0.000 0.472 53 V N 2.781 122.656 119.914 -0.065 0.000 2.428 53 V HA -0.317 3.802 4.120 -0.000 0.000 0.255 53 V C 1.994 178.056 176.094 -0.053 0.000 1.080 53 V CA 2.621 64.872 62.300 -0.082 0.000 1.083 53 V CB -0.141 31.627 31.823 -0.093 0.000 0.665 53 V HN 0.362 nan 8.190 nan 0.000 0.461 54 E N 0.847 121.030 120.200 -0.028 0.000 2.031 54 E HA -0.203 4.146 4.350 -0.000 0.000 0.193 54 E C 2.308 178.923 176.600 0.025 0.000 0.994 54 E CA 1.892 58.285 56.400 -0.011 0.000 0.800 54 E CB -0.571 29.121 29.700 -0.013 0.000 0.752 54 E HN 0.626 nan 8.360 nan 0.000 0.447 55 R N 0.443 120.972 120.500 0.049 0.000 2.073 55 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 55 R C 2.350 178.779 176.300 0.215 0.000 1.134 55 R CA 1.138 57.319 56.100 0.136 0.000 0.952 55 R CB -0.970 29.425 30.300 0.159 0.000 0.850 55 R HN 0.311 nan 8.270 nan 0.000 0.433 56 A N 2.172 125.060 122.820 0.113 0.000 1.863 56 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 56 A C 2.161 179.777 177.584 0.053 0.000 1.233 56 A CA 1.863 53.939 52.037 0.065 0.000 0.655 56 A CB -0.606 18.341 19.000 -0.088 0.000 0.839 56 A HN 0.215 nan 8.150 nan 0.000 0.454 57 R N -1.708 118.775 120.500 -0.028 0.000 2.165 57 R HA -0.258 4.082 4.340 -0.000 0.000 0.254 57 R C 2.024 178.324 176.300 0.001 0.000 1.153 57 R CA 2.114 58.189 56.100 -0.041 0.000 0.971 57 R CB -1.395 28.883 30.300 -0.036 0.000 0.878 57 R HN 0.810 nan 8.270 nan 0.000 0.449 58 Y N -0.033 120.228 120.300 -0.065 0.000 2.036 58 Y HA -0.309 4.241 4.550 -0.000 0.000 0.273 58 Y C 2.355 178.155 175.900 -0.167 0.000 1.135 58 Y CA 1.951 59.958 58.100 -0.156 0.000 1.106 58 Y CB -0.728 37.572 38.460 -0.267 0.000 0.976 58 Y HN 0.006 nan 8.280 nan 0.000 0.483 59 W N 0.648 121.870 121.300 -0.129 0.000 2.321 59 W HA -0.280 4.380 4.660 -0.000 0.000 0.306 59 W C 2.362 178.748 176.519 -0.221 0.000 1.217 59 W CA 1.733 58.950 57.345 -0.213 0.000 1.257 59 W CB -0.659 28.799 29.460 -0.004 0.000 1.145 59 W HN 0.163 nan 8.180 nan 0.000 0.509 60 L N 0.108 121.370 121.223 0.065 0.000 2.042 60 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 60 L C 2.691 179.520 176.870 -0.069 0.000 1.076 60 L CA 1.706 56.560 54.840 0.023 0.000 0.749 60 L CB -1.467 40.602 42.059 0.018 0.000 0.893 60 L HN 0.052 nan 8.230 nan 0.000 0.432 61 S N 0.048 115.644 115.700 -0.173 0.000 2.488 61 S HA -0.116 4.354 4.470 -0.000 0.000 0.246 61 S C 1.176 175.621 174.600 -0.258 0.000 0.992 61 S CA 1.243 59.313 58.200 -0.217 0.000 0.963 61 S CB -0.483 62.556 63.200 -0.268 0.000 0.754 61 S HN 0.364 nan 8.310 nan 0.000 0.519 62 V N -3.988 115.755 119.914 -0.286 0.000 3.070 62 V HA 0.807 4.927 4.120 -0.000 0.000 0.355 62 V C 1.066 177.131 176.094 -0.048 0.000 1.400 62 V CA -0.207 61.972 62.300 -0.202 0.000 1.170 62 V CB -0.533 31.093 31.823 -0.328 0.000 1.169 62 V HN 0.583 nan 8.190 nan 0.000 0.554 63 G N 0.362 109.161 108.800 -0.002 0.000 2.541 63 G HA2 0.030 3.990 3.960 -0.000 0.000 0.201 63 G HA3 0.030 3.990 3.960 -0.000 0.000 0.201 63 G C 0.737 175.685 174.900 0.081 0.000 1.026 63 G CA -0.171 44.957 45.100 0.046 0.000 0.687 63 G HN 1.864 nan 8.290 nan 0.000 0.492 64 A N 0.442 123.349 122.820 0.144 0.000 2.589 64 A HA 0.375 4.695 4.320 -0.000 0.000 0.259 64 A C 0.410 178.041 177.584 0.077 0.000 1.000 64 A CA 1.825 53.940 52.037 0.129 0.000 0.847 64 A CB -0.030 19.096 19.000 0.211 0.000 0.885 64 A HN 0.848 nan 8.150 nan 0.000 0.508 65 Q N 3.559 123.388 119.800 0.049 0.000 2.394 65 Q HA 0.411 4.751 4.340 -0.000 0.000 0.259 65 Q C -2.411 173.609 176.000 0.033 0.000 1.021 65 Q CA -2.002 53.828 55.803 0.045 0.000 0.805 65 Q CB 1.999 30.757 28.738 0.034 0.000 1.226 65 Q HN 0.592 nan 8.270 nan 0.000 0.476 66 P HA 0.017 nan 4.420 nan 0.000 0.271 66 P C -0.408 176.907 177.300 0.025 0.000 1.218 66 P CA -0.193 62.929 63.100 0.038 0.000 0.780 66 P CB 1.094 32.843 31.700 0.080 0.000 0.901 67 T N 1.599 116.159 114.554 0.010 0.000 2.701 67 T HA -0.003 4.347 4.350 -0.000 0.000 0.303 67 T C 1.337 176.036 174.700 -0.001 0.000 1.030 67 T CA 0.041 62.143 62.100 0.004 0.000 1.010 67 T CB 0.080 68.949 68.868 0.001 0.000 1.007 67 T HN 0.417 nan 8.240 nan 0.000 0.532 68 D N 0.853 121.247 120.400 -0.009 0.000 2.077 68 D HA -0.077 4.563 4.640 -0.000 0.000 0.196 68 D C 2.311 178.591 176.300 -0.032 0.000 0.986 68 D CA 1.521 55.510 54.000 -0.018 0.000 0.829 68 D CB -0.557 40.232 40.800 -0.019 0.000 0.983 68 D HN 0.538 nan 8.370 nan 0.000 0.453 69 T N 1.348 115.874 114.554 -0.046 0.000 2.720 69 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 69 T C 2.000 176.640 174.700 -0.100 0.000 1.037 69 T CA 1.609 63.655 62.100 -0.090 0.000 1.144 69 T CB -0.419 68.379 68.868 -0.116 0.000 0.864 69 T HN 0.205 nan 8.240 nan 0.000 0.444 70 A N 2.288 125.072 122.820 -0.061 0.000 1.881 70 A HA -0.274 4.046 4.320 -0.000 0.000 0.219 70 A C 2.389 179.963 177.584 -0.016 0.000 1.215 70 A CA 2.001 54.011 52.037 -0.045 0.000 0.648 70 A CB -0.759 18.233 19.000 -0.013 0.000 0.832 70 A HN 0.381 nan 8.150 nan 0.000 0.455 71 R N -0.943 119.577 120.500 0.034 0.000 2.112 71 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 71 R C 2.526 178.868 176.300 0.070 0.000 1.137 71 R CA 1.936 58.103 56.100 0.112 0.000 0.944 71 R CB -0.456 29.874 30.300 0.049 0.000 0.857 71 R HN 0.586 nan 8.270 nan 0.000 0.435 72 R N 0.433 120.922 120.500 -0.017 0.000 2.171 72 R HA -0.214 4.126 4.340 -0.000 0.000 0.232 72 R C 2.498 178.764 176.300 -0.057 0.000 1.116 72 R CA 2.150 58.223 56.100 -0.045 0.000 0.901 72 R CB -0.932 29.311 30.300 -0.094 0.000 0.850 72 R HN 0.208 nan 8.270 nan 0.000 0.431 73 L N 0.758 121.892 121.223 -0.150 0.000 1.997 73 L HA -0.290 4.050 4.340 -0.000 0.000 0.216 73 L C 2.693 179.495 176.870 -0.113 0.000 1.074 73 L CA 1.557 56.277 54.840 -0.200 0.000 0.763 73 L CB -0.786 41.079 42.059 -0.323 0.000 0.890 73 L HN 0.310 nan 8.230 nan 0.000 0.434 74 L N -0.573 120.613 121.223 -0.062 0.000 2.013 74 L HA -0.270 4.070 4.340 -0.000 0.000 0.212 74 L C 2.936 179.818 176.870 0.019 0.000 1.073 74 L CA 1.575 56.382 54.840 -0.055 0.000 0.753 74 L CB -0.526 41.509 42.059 -0.040 0.000 0.890 74 L HN 0.333 nan 8.230 nan 0.000 0.432 75 R N -0.011 120.615 120.500 0.209 0.000 2.080 75 R HA -0.218 4.122 4.340 -0.000 0.000 0.236 75 R C 2.320 178.670 176.300 0.083 0.000 1.137 75 R CA 1.784 58.047 56.100 0.272 0.000 0.943 75 R CB -0.206 30.207 30.300 0.188 0.000 0.846 75 R HN 0.404 nan 8.270 nan 0.000 0.431 76 Q N -0.629 119.180 119.800 0.015 0.000 2.173 76 Q HA -0.192 4.148 4.340 -0.000 0.000 0.208 76 Q C 1.702 177.663 176.000 -0.065 0.000 0.989 76 Q CA 1.789 57.575 55.803 -0.028 0.000 0.872 76 Q CB -0.156 28.551 28.738 -0.052 0.000 0.909 76 Q HN 0.458 nan 8.270 nan 0.000 0.420 77 A N 0.009 122.775 122.820 -0.089 0.000 2.259 77 A HA 0.307 4.627 4.320 -0.000 0.000 0.208 77 A C 1.231 178.764 177.584 -0.085 0.000 1.201 77 A CA 0.566 52.532 52.037 -0.117 0.000 0.824 77 A CB -0.404 18.505 19.000 -0.152 0.000 0.838 77 A HN 0.438 nan 8.150 nan 0.000 0.485 78 G N -0.710 108.067 108.800 -0.038 0.000 2.323 78 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.292 78 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.292 78 G C 0.805 175.670 174.900 -0.057 0.000 1.040 78 G CA 0.400 45.495 45.100 -0.008 0.000 0.942 78 G HN 0.546 nan 8.290 nan 0.000 0.506 79 V N -0.513 119.302 119.914 -0.165 0.000 2.220 79 V HA 0.001 4.121 4.120 -0.000 0.000 0.246 79 V C 1.622 177.507 176.094 -0.347 0.000 1.049 79 V CA 2.092 64.163 62.300 -0.383 0.000 1.003 79 V CB -0.660 30.689 31.823 -0.789 0.000 0.634 79 V HN 0.468 nan 8.190 nan 0.000 0.444 80 F N 0.614 120.551 119.950 -0.022 0.000 2.424 80 F HA 0.642 5.169 4.527 -0.000 0.000 0.356 80 F C 0.383 176.171 175.800 -0.021 0.000 1.110 80 F CA -1.154 56.835 58.000 -0.018 0.000 1.161 80 F CB 0.093 39.082 39.000 -0.018 0.000 1.115 80 F HN -0.140 nan 8.300 nan 0.000 0.507 81 R N 3.554 124.138 120.500 0.141 0.000 2.423 81 R HA 0.160 4.499 4.340 -0.000 0.000 0.293 81 R C 0.266 176.609 176.300 0.071 0.000 1.196 81 R CA -0.613 55.538 56.100 0.085 0.000 1.262 81 R CB 0.113 30.434 30.300 0.036 0.000 1.116 81 R HN 0.615 nan 8.270 nan 0.000 0.566 82 Q N 2.112 121.955 119.800 0.073 0.000 2.216 82 Q HA 0.025 4.365 4.340 -0.000 0.000 0.175 82 Q C -0.810 175.203 176.000 0.022 0.000 0.816 82 Q CA 0.634 56.460 55.803 0.038 0.000 1.016 82 Q CB -0.139 28.608 28.738 0.015 0.000 1.400 82 Q HN 0.396 nan 8.270 nan 0.000 0.373 83 E N 0.000 120.214 120.200 0.023 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.408 56.400 0.013 0.000 0.976 83 E CB 0.000 29.707 29.700 0.011 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440