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 3oi0_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 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.610 32.600 0.016 0.000 1.302 2 V N 2.047 121.968 119.914 0.011 0.000 2.637 2 V HA 0.461 4.581 4.120 0.000 0.000 0.296 2 V C -0.247 175.840 176.094 -0.012 0.000 1.046 2 V CA 0.442 62.736 62.300 -0.010 0.000 1.066 2 V CB 0.415 32.237 31.823 -0.003 0.000 0.968 2 V HN 0.840 nan 8.190 nan 0.000 0.483 3 K N 4.850 125.227 120.400 -0.038 0.000 2.395 3 K HA 0.644 4.964 4.320 0.000 0.000 0.245 3 K C -1.605 174.968 176.600 -0.044 0.000 1.017 3 K CA -0.992 55.282 56.287 -0.023 0.000 0.852 3 K CB 2.226 34.719 32.500 -0.012 0.000 1.311 3 K HN 0.572 nan 8.250 nan 0.000 0.452 4 I N 2.452 123.014 120.570 -0.013 0.000 2.411 4 I HA 0.340 4.510 4.170 0.000 0.000 0.284 4 I C -0.378 175.737 176.117 -0.003 0.000 1.012 4 I CA -0.266 61.025 61.300 -0.015 0.000 1.119 4 I CB 1.190 39.201 38.000 0.020 0.000 1.261 4 I HN 0.554 nan 8.210 nan 0.000 0.448 5 R N 4.142 124.637 120.500 -0.008 0.000 2.766 5 R HA 0.749 5.089 4.340 0.000 0.000 0.270 5 R C -1.668 174.646 176.300 0.024 0.000 1.035 5 R CA -1.185 54.918 56.100 0.005 0.000 0.911 5 R CB 0.887 31.188 30.300 0.001 0.000 1.243 5 R HN 0.106 nan 8.270 nan 0.000 0.460 6 L N 1.438 122.682 121.223 0.034 0.000 2.315 6 L HA 0.433 4.773 4.340 0.000 0.000 0.283 6 L C -0.082 176.869 176.870 0.135 0.000 1.089 6 L CA 0.214 55.116 54.840 0.103 0.000 0.833 6 L CB 1.348 43.404 42.059 -0.005 0.000 1.170 6 L HN 0.820 nan 8.230 nan 0.000 0.442 7 A N 5.409 128.293 122.820 0.107 0.000 2.444 7 A HA 0.416 4.736 4.320 0.000 0.000 0.332 7 A C 0.571 177.957 177.584 -0.330 0.000 1.430 7 A CA -0.640 51.351 52.037 -0.077 0.000 0.975 7 A CB -0.035 18.930 19.000 -0.058 0.000 1.147 7 A HN 0.712 nan 8.150 nan 0.000 0.524 8 R N 0.893 121.217 120.500 -0.293 0.000 2.924 8 R HA 0.312 4.652 4.340 0.000 0.000 0.272 8 R C -0.825 174.983 176.300 -0.820 0.000 1.012 8 R CA 1.104 56.906 56.100 -0.497 0.000 1.171 8 R CB 0.176 30.246 30.300 -0.383 0.000 1.086 8 R HN 0.586 nan 8.270 nan 0.000 0.489 9 F N -2.191 117.650 119.950 -0.181 0.000 3.913 9 F HA 0.323 4.850 4.527 -0.000 0.000 0.331 9 F C 0.802 176.548 175.800 -0.090 0.000 1.092 9 F CA 0.315 58.261 58.000 -0.090 0.000 0.849 9 F CB -0.265 38.711 39.000 -0.040 0.000 1.719 9 F HN 0.799 nan 8.300 nan 0.000 0.510 10 G N 0.746 109.649 108.800 0.171 0.000 2.575 10 G HA2 -0.060 3.900 3.960 0.000 0.000 0.267 10 G HA3 -0.060 3.900 3.960 0.000 0.000 0.267 10 G C -0.152 174.758 174.900 0.017 0.000 1.264 10 G CA 0.023 45.129 45.100 0.010 0.000 0.935 10 G HN 0.898 nan 8.290 nan 0.000 0.568 11 S N -0.726 114.985 115.700 0.018 0.000 2.788 11 S HA 0.627 5.097 4.470 0.000 0.000 0.291 11 S C 0.274 174.850 174.600 -0.041 0.000 1.061 11 S CA -0.306 57.887 58.200 -0.012 0.000 0.923 11 S CB 1.249 64.445 63.200 -0.006 0.000 1.339 11 S HN 0.787 nan 8.310 nan 0.000 0.591 12 K N 1.042 121.392 120.400 -0.084 0.000 2.218 12 K HA 0.138 4.458 4.320 0.000 0.000 0.276 12 K C -0.626 175.861 176.600 -0.189 0.000 1.022 12 K CA -0.106 56.042 56.287 -0.232 0.000 0.946 12 K CB 0.069 32.374 32.500 -0.325 0.000 1.000 12 K HN 0.654 nan 8.250 nan 0.000 0.468 13 H N 1.205 120.282 119.070 0.011 0.000 2.557 13 H HA -0.218 4.338 4.556 -0.000 0.000 0.319 13 H C -0.590 174.751 175.328 0.022 0.000 1.102 13 H CA 0.713 56.770 56.048 0.014 0.000 1.126 13 H CB -1.180 28.590 29.762 0.014 0.000 1.498 13 H HN 0.580 nan 8.280 nan 0.000 0.411 14 N N -0.369 118.381 118.700 0.083 0.000 2.581 14 N HA 0.139 4.879 4.740 0.000 0.000 0.274 14 N C -2.875 172.702 175.510 0.112 0.000 1.629 14 N CA -1.191 51.925 53.050 0.109 0.000 0.884 14 N CB 0.776 39.348 38.487 0.141 0.000 1.423 14 N HN 0.044 nan 8.380 nan 0.000 0.507 15 P HA 0.088 nan 4.420 nan 0.000 0.269 15 P C -0.421 176.754 177.300 -0.209 0.000 1.211 15 P CA 0.655 63.627 63.100 -0.214 0.000 0.781 15 P CB 0.422 31.971 31.700 -0.252 0.000 0.877 16 H N -1.567 117.316 119.070 -0.312 0.000 3.411 16 H HA 0.218 4.774 4.556 0.000 0.000 0.232 16 H C -0.555 174.785 175.328 0.019 0.000 1.322 16 H CA -0.294 55.710 56.048 -0.072 0.000 1.077 16 H CB -1.028 28.755 29.762 0.036 0.000 2.741 16 H HN 0.298 nan 8.280 nan 0.000 0.596 17 Y N 0.866 121.218 120.300 0.087 0.000 3.273 17 Y HA -0.259 4.291 4.550 0.000 0.000 0.354 17 Y C 1.261 177.304 175.900 0.238 0.000 1.252 17 Y CA 0.961 59.115 58.100 0.089 0.000 1.517 17 Y CB 0.451 38.909 38.460 -0.003 0.000 1.201 17 Y HN 0.298 nan 8.280 nan 0.000 0.642 18 R N 3.284 124.014 120.500 0.383 0.000 2.681 18 R HA 0.229 4.569 4.340 0.000 0.000 0.277 18 R C -1.116 175.287 176.300 0.172 0.000 1.563 18 R CA -0.680 55.629 56.100 0.350 0.000 1.673 18 R CB -0.020 30.606 30.300 0.543 0.000 1.258 18 R HN 0.564 nan 8.270 nan 0.000 0.650 19 I N 2.285 122.959 120.570 0.173 0.000 3.105 19 I HA -0.232 3.938 4.170 0.000 0.000 0.229 19 I C 0.142 176.251 176.117 -0.014 0.000 0.995 19 I CA 1.316 62.663 61.300 0.079 0.000 2.431 19 I CB -1.074 36.968 38.000 0.071 0.000 0.883 19 I HN 0.165 nan 8.210 nan 0.000 0.373 20 V N 7.509 127.389 119.914 -0.057 0.000 3.181 20 V HA 0.687 4.807 4.120 0.000 0.000 0.308 20 V C -0.866 175.159 176.094 -0.116 0.000 1.214 20 V CA -0.656 61.549 62.300 -0.157 0.000 1.053 20 V CB 2.954 34.577 31.823 -0.334 0.000 1.069 20 V HN 0.401 nan 8.190 nan 0.000 0.441 21 V N 1.410 121.223 119.914 -0.168 0.000 2.349 21 V HA 0.885 5.005 4.120 0.000 0.000 0.284 21 V C -0.190 175.774 176.094 -0.218 0.000 1.014 21 V CA 0.290 62.445 62.300 -0.242 0.000 0.826 21 V CB 0.399 31.916 31.823 -0.509 0.000 1.009 21 V HN 1.061 nan 8.190 nan 0.000 0.431 22 T N 0.570 115.051 114.554 -0.121 0.000 2.718 22 T HA 0.525 4.875 4.350 0.000 0.000 0.267 22 T C -0.717 173.940 174.700 -0.073 0.000 0.957 22 T CA -0.506 61.550 62.100 -0.074 0.000 1.025 22 T CB 1.868 70.735 68.868 -0.002 0.000 1.355 22 T HN 0.719 nan 8.240 nan 0.000 0.572 23 D N -0.398 119.979 120.400 -0.039 0.000 2.177 23 D HA 0.429 5.069 4.640 0.000 0.000 0.247 23 D C 1.349 177.642 176.300 -0.012 0.000 1.063 23 D CA -0.337 53.649 54.000 -0.022 0.000 0.867 23 D CB 1.862 42.655 40.800 -0.012 0.000 1.168 23 D HN 0.684 nan 8.370 nan 0.000 0.445 24 A N 4.741 127.556 122.820 -0.008 0.000 2.093 24 A HA -0.221 4.099 4.320 0.000 0.000 0.222 24 A C 1.816 179.399 177.584 -0.002 0.000 1.162 24 A CA 1.325 53.360 52.037 -0.004 0.000 0.655 24 A CB -0.243 18.757 19.000 -0.001 0.000 0.805 24 A HN 0.695 nan 8.150 nan 0.000 0.461 25 R N -0.912 119.587 120.500 -0.001 0.000 2.317 25 R HA 0.136 4.476 4.340 0.000 0.000 0.208 25 R C 0.488 176.787 176.300 -0.001 0.000 0.914 25 R CA -0.236 55.864 56.100 -0.000 0.000 1.060 25 R CB 0.156 30.456 30.300 0.001 0.000 1.015 25 R HN 0.410 nan 8.270 nan 0.000 0.498 26 R N 2.088 122.587 120.500 -0.001 0.000 2.652 26 R HA 0.093 4.433 4.340 0.000 0.000 0.271 26 R C 0.532 176.832 176.300 0.000 0.000 1.129 26 R CA -0.126 55.974 56.100 -0.000 0.000 1.200 26 R CB 0.450 30.752 30.300 0.003 0.000 1.146 26 R HN 0.018 nan 8.270 nan 0.000 0.581 27 K N 0.837 121.237 120.400 -0.001 0.000 2.127 27 K HA 0.142 4.462 4.320 0.000 0.000 0.240 27 K C 0.905 177.502 176.600 -0.005 0.000 1.024 27 K CA -0.509 55.775 56.287 -0.004 0.000 0.918 27 K CB 0.924 33.419 32.500 -0.008 0.000 1.108 27 K HN 0.471 nan 8.250 nan 0.000 0.485 28 R N 0.490 120.982 120.500 -0.013 0.000 2.196 28 R HA -0.190 4.150 4.340 0.000 0.000 0.227 28 R C 0.279 176.551 176.300 -0.047 0.000 1.108 28 R CA 2.487 58.573 56.100 -0.024 0.000 0.884 28 R CB -0.565 29.717 30.300 -0.030 0.000 0.839 28 R HN 0.698 nan 8.270 nan 0.000 0.431 29 D N 0.786 121.137 120.400 -0.082 0.000 2.948 29 D HA 0.113 4.753 4.640 0.000 0.000 0.241 29 D C 0.204 176.498 176.300 -0.009 0.000 1.198 29 D CA 0.623 54.556 54.000 -0.112 0.000 0.926 29 D CB -0.239 40.473 40.800 -0.147 0.000 1.151 29 D HN 0.454 nan 8.370 nan 0.000 0.441 30 G N 0.209 109.021 108.800 0.021 0.000 2.525 30 G HA2 0.004 3.964 3.960 0.000 0.000 0.276 30 G HA3 0.004 3.964 3.960 0.000 0.000 0.276 30 G C 0.086 174.998 174.900 0.020 0.000 1.388 30 G CA -0.648 44.466 45.100 0.024 0.000 1.050 30 G HN 0.161 nan 8.290 nan 0.000 0.520 31 K N 0.575 120.960 120.400 -0.024 0.000 2.250 31 K HA 0.220 4.540 4.320 0.000 0.000 0.280 31 K C -0.707 175.849 176.600 -0.073 0.000 1.098 31 K CA -0.446 55.776 56.287 -0.109 0.000 0.916 31 K CB 0.033 32.478 32.500 -0.092 0.000 1.209 31 K HN 0.511 nan 8.250 nan 0.000 0.461 32 Y N 2.985 123.289 120.300 0.008 0.000 2.304 32 Y HA 0.174 4.724 4.550 0.000 0.000 0.327 32 Y C 1.022 176.896 175.900 -0.043 0.000 1.209 32 Y CA -1.245 56.843 58.100 -0.020 0.000 1.299 32 Y CB 0.474 38.937 38.460 0.005 0.000 1.249 32 Y HN 0.293 nan 8.280 nan 0.000 0.519 33 I N 0.778 121.420 120.570 0.122 0.000 2.286 33 I HA -0.039 4.131 4.170 0.000 0.000 0.245 33 I C 0.572 176.753 176.117 0.108 0.000 1.104 33 I CA 1.132 62.437 61.300 0.009 0.000 1.397 33 I CB -1.056 36.820 38.000 -0.206 0.000 1.072 33 I HN 0.907 nan 8.210 nan 0.000 0.417 34 E N 0.573 120.852 120.200 0.132 0.000 2.388 34 E HA 0.173 4.523 4.350 0.000 0.000 0.289 34 E C -0.845 175.750 176.600 -0.009 0.000 0.944 34 E CA -0.606 55.883 56.400 0.148 0.000 0.792 34 E CB 1.826 31.606 29.700 0.134 0.000 1.239 34 E HN 0.003 nan 8.360 nan 0.000 0.412 35 K N 5.155 125.530 120.400 -0.043 0.000 2.297 35 K HA 0.302 4.622 4.320 0.000 0.000 0.286 35 K C 0.523 177.112 176.600 -0.018 0.000 1.053 35 K CA -0.177 55.985 56.287 -0.209 0.000 0.940 35 K CB 0.435 32.803 32.500 -0.221 0.000 1.019 35 K HN 0.591 nan 8.250 nan 0.000 0.475 36 I N 0.467 121.030 120.570 -0.011 0.000 3.813 36 I HA 0.459 4.629 4.170 0.000 0.000 0.323 36 I C -0.031 176.110 176.117 0.039 0.000 1.536 36 I CA -0.592 60.737 61.300 0.049 0.000 1.083 36 I CB 0.963 39.013 38.000 0.083 0.000 1.265 36 I HN 0.674 nan 8.210 nan 0.000 0.507 37 G N 1.424 110.261 108.800 0.063 0.000 2.329 37 G HA2 0.225 4.185 3.960 0.000 0.000 0.308 37 G HA3 0.225 4.185 3.960 0.000 0.000 0.308 37 G C -1.500 173.504 174.900 0.174 0.000 1.587 37 G CA -0.595 44.549 45.100 0.073 0.000 0.978 37 G HN 0.418 nan 8.290 nan 0.000 0.685 38 Y N -0.857 119.487 120.300 0.072 0.000 2.675 38 Y HA 0.919 5.469 4.550 0.000 0.000 0.328 38 Y C -0.611 175.421 175.900 0.220 0.000 1.092 38 Y CA -2.038 56.145 58.100 0.139 0.000 1.190 38 Y CB 2.101 40.636 38.460 0.124 0.000 1.350 38 Y HN 1.334 nan 8.280 nan 0.000 0.525 39 Y N 1.238 121.658 120.300 0.201 0.000 2.262 39 Y HA 0.271 4.821 4.550 0.000 0.000 0.317 39 Y C -2.265 173.776 175.900 0.234 0.000 1.230 39 Y CA -2.093 56.058 58.100 0.085 0.000 1.166 39 Y CB 1.003 39.462 38.460 -0.001 0.000 1.254 39 Y HN 0.840 nan 8.280 nan 0.000 0.405 40 D N 8.809 129.283 120.400 0.123 0.000 2.347 40 D HA 0.398 5.038 4.640 0.000 0.000 0.235 40 D C -2.063 174.190 176.300 -0.080 0.000 1.149 40 D CA -2.439 51.489 54.000 -0.120 0.000 0.850 40 D CB 1.718 42.530 40.800 0.021 0.000 1.061 40 D HN 0.354 nan 8.370 nan 0.000 0.487 41 P HA 0.003 nan 4.420 nan 0.000 0.247 41 P C 0.581 177.957 177.300 0.128 0.000 1.225 41 P CA 0.330 63.443 63.100 0.022 0.000 0.768 41 P CB 0.332 32.023 31.700 -0.015 0.000 1.020 42 R N -0.016 120.507 120.500 0.038 0.000 2.344 42 R HA 0.136 4.476 4.340 0.000 0.000 0.209 42 R C 0.674 176.915 176.300 -0.100 0.000 0.886 42 R CA -0.001 56.084 56.100 -0.026 0.000 1.040 42 R CB 0.120 30.395 30.300 -0.042 0.000 1.114 42 R HN -0.036 nan 8.270 nan 0.000 0.547 43 K N -0.697 119.667 120.400 -0.059 0.000 3.426 43 K HA -0.219 4.101 4.320 0.000 0.000 0.315 43 K C 1.156 177.671 176.600 -0.142 0.000 1.293 43 K CA 1.484 57.618 56.287 -0.254 0.000 0.955 43 K CB -2.365 29.566 32.500 -0.948 0.000 1.238 43 K HN 0.447 nan 8.250 nan 0.000 0.441 44 T N -2.673 111.848 114.554 -0.055 0.000 2.649 44 T HA -0.246 4.104 4.350 0.000 0.000 0.268 44 T C 1.233 175.942 174.700 0.016 0.000 1.036 44 T CA 1.862 63.950 62.100 -0.020 0.000 1.157 44 T CB -0.537 68.340 68.868 0.015 0.000 0.861 44 T HN 0.295 nan 8.240 nan 0.000 0.445 45 T N 3.711 118.311 114.554 0.075 0.000 2.913 45 T HA 0.316 4.666 4.350 0.000 0.000 0.297 45 T C -1.483 173.295 174.700 0.130 0.000 1.029 45 T CA -1.115 61.053 62.100 0.114 0.000 1.104 45 T CB 1.442 70.412 68.868 0.170 0.000 0.964 45 T HN 0.253 nan 8.240 nan 0.000 0.532 46 P HA 0.077 nan 4.420 nan 0.000 0.239 46 P C -0.332 177.116 177.300 0.247 0.000 1.184 46 P CA 0.661 63.848 63.100 0.145 0.000 0.760 46 P CB 0.201 31.962 31.700 0.102 0.000 0.884 47 D N -0.109 120.459 120.400 0.281 0.000 2.443 47 D HA 0.083 4.723 4.640 0.000 0.000 0.281 47 D C 0.976 177.486 176.300 0.350 0.000 1.210 47 D CA -0.534 53.639 54.000 0.289 0.000 0.875 47 D CB 0.124 41.044 40.800 0.201 0.000 1.125 47 D HN 0.077 nan 8.370 nan 0.000 0.503 48 W N 1.686 123.041 121.300 0.092 0.000 2.494 48 W HA 0.242 4.902 4.660 -0.000 0.000 0.286 48 W C -0.257 176.349 176.519 0.145 0.000 1.218 48 W CA -0.020 57.410 57.345 0.142 0.000 1.313 48 W CB -0.629 28.925 29.460 0.158 0.000 1.105 48 W HN 0.164 nan 8.180 nan 0.000 0.561 49 L N 1.453 122.387 121.223 -0.482 0.000 2.303 49 L HA 0.712 5.052 4.340 0.000 0.000 0.266 49 L C -0.351 176.217 176.870 -0.504 0.000 1.011 49 L CA -0.923 53.589 54.840 -0.546 0.000 0.818 49 L CB 1.614 43.130 42.059 -0.904 0.000 1.326 49 L HN -0.087 nan 8.230 nan 0.000 0.435 50 K N 2.026 122.138 120.400 -0.479 0.000 2.740 50 K HA 0.491 4.811 4.320 0.000 0.000 0.279 50 K C -2.472 173.962 176.600 -0.277 0.000 1.038 50 K CA -0.440 55.611 56.287 -0.392 0.000 0.887 50 K CB 1.250 33.455 32.500 -0.491 0.000 1.411 50 K HN 0.420 nan 8.250 nan 0.000 0.381 51 V N 3.142 122.956 119.914 -0.167 0.000 2.719 51 V HA 0.113 4.233 4.120 0.000 0.000 0.289 51 V C -0.881 175.176 176.094 -0.061 0.000 1.167 51 V CA -1.034 61.204 62.300 -0.103 0.000 0.929 51 V CB 1.612 33.361 31.823 -0.123 0.000 1.050 51 V HN 0.800 nan 8.190 nan 0.000 0.448 52 D N 3.638 124.028 120.400 -0.017 0.000 2.402 52 D HA 0.040 4.680 4.640 0.000 0.000 0.268 52 D C 1.270 177.563 176.300 -0.012 0.000 1.294 52 D CA 0.394 54.394 54.000 -0.000 0.000 0.945 52 D CB 1.715 42.536 40.800 0.035 0.000 1.112 52 D HN 0.414 nan 8.370 nan 0.000 0.517 53 V N 3.354 123.247 119.914 -0.035 0.000 2.358 53 V HA -0.156 3.964 4.120 0.000 0.000 0.246 53 V C 2.267 178.340 176.094 -0.035 0.000 1.047 53 V CA 0.888 63.155 62.300 -0.056 0.000 1.035 53 V CB -0.492 31.289 31.823 -0.069 0.000 0.658 53 V HN 0.411 nan 8.190 nan 0.000 0.452 54 E N 0.742 120.931 120.200 -0.018 0.000 2.097 54 E HA -0.194 4.156 4.350 0.000 0.000 0.196 54 E C 2.476 179.085 176.600 0.015 0.000 1.000 54 E CA 1.425 57.818 56.400 -0.011 0.000 0.804 54 E CB -0.291 29.398 29.700 -0.018 0.000 0.740 54 E HN 0.559 nan 8.360 nan 0.000 0.454 55 R N 0.214 120.742 120.500 0.047 0.000 2.055 55 R HA 0.035 4.375 4.340 0.000 0.000 0.228 55 R C 2.337 178.754 176.300 0.196 0.000 1.143 55 R CA 1.081 57.256 56.100 0.125 0.000 0.945 55 R CB -0.966 29.453 30.300 0.198 0.000 0.841 55 R HN 0.132 nan 8.270 nan 0.000 0.429 56 A N 1.913 124.819 122.820 0.143 0.000 2.093 56 A HA -0.189 4.131 4.320 0.000 0.000 0.222 56 A C 2.163 179.766 177.584 0.033 0.000 1.162 56 A CA 1.306 53.403 52.037 0.099 0.000 0.655 56 A CB -0.364 18.628 19.000 -0.013 0.000 0.805 56 A HN 0.159 nan 8.150 nan 0.000 0.461 57 R N -2.148 118.357 120.500 0.008 0.000 2.090 57 R HA -0.089 4.251 4.340 0.000 0.000 0.228 57 R C 2.059 178.359 176.300 0.001 0.000 1.110 57 R CA 1.565 57.652 56.100 -0.022 0.000 0.973 57 R CB -0.760 29.525 30.300 -0.024 0.000 0.869 57 R HN 0.783 nan 8.270 nan 0.000 0.440 58 Y N -0.125 120.099 120.300 -0.126 0.000 2.114 58 Y HA -0.205 4.345 4.550 -0.000 0.000 0.284 58 Y C 1.811 177.573 175.900 -0.229 0.000 1.119 58 Y CA 1.404 59.356 58.100 -0.246 0.000 1.108 58 Y CB -0.535 37.667 38.460 -0.430 0.000 0.995 58 Y HN -0.043 nan 8.280 nan 0.000 0.491 59 W N 0.640 121.926 121.300 -0.023 0.000 2.560 59 W HA -0.128 4.532 4.660 0.000 0.000 0.252 59 W C 1.697 178.139 176.519 -0.129 0.000 1.242 59 W CA 0.503 57.782 57.345 -0.109 0.000 1.242 59 W CB -0.091 29.399 29.460 0.051 0.000 1.136 59 W HN 0.202 nan 8.180 nan 0.000 0.625 60 L N -0.679 120.562 121.223 0.030 0.000 2.316 60 L HA -0.090 4.250 4.340 0.000 0.000 0.207 60 L C 2.730 179.557 176.870 -0.070 0.000 1.070 60 L CA 1.024 55.870 54.840 0.010 0.000 0.820 60 L CB -0.872 41.198 42.059 0.019 0.000 0.992 60 L HN -0.079 nan 8.230 nan 0.000 0.466 61 S N 0.394 115.999 115.700 -0.158 0.000 2.420 61 S HA -0.133 4.337 4.470 0.000 0.000 0.237 61 S C 1.270 175.757 174.600 -0.187 0.000 1.023 61 S CA 1.296 59.396 58.200 -0.165 0.000 0.991 61 S CB -0.642 62.443 63.200 -0.191 0.000 0.792 61 S HN 0.302 nan 8.310 nan 0.000 0.488 62 V N -2.237 117.520 119.914 -0.262 0.000 2.940 62 V HA 0.731 4.851 4.120 0.000 0.000 0.366 62 V C 0.695 176.751 176.094 -0.064 0.000 1.353 62 V CA -0.520 61.667 62.300 -0.188 0.000 1.232 62 V CB -0.902 30.739 31.823 -0.303 0.000 1.278 62 V HN 0.819 nan 8.190 nan 0.000 0.546 63 G N 0.239 109.020 108.800 -0.031 0.000 3.391 63 G HA2 0.357 4.317 3.960 0.000 0.000 0.675 63 G HA3 0.357 4.317 3.960 0.000 0.000 0.675 63 G C 0.024 174.954 174.900 0.049 0.000 0.899 63 G CA -0.082 45.026 45.100 0.013 0.000 0.755 63 G HN 2.161 nan 8.290 nan 0.000 0.475 64 A N 3.477 126.332 122.820 0.058 0.000 3.224 64 A HA 0.520 4.840 4.320 0.000 0.000 0.198 64 A C 0.609 178.227 177.584 0.057 0.000 1.080 64 A CA 0.306 52.385 52.037 0.070 0.000 1.184 64 A CB 0.129 19.200 19.000 0.119 0.000 1.277 64 A HN 1.393 nan 8.150 nan 0.000 0.680 65 Q N 1.286 121.113 119.800 0.045 0.000 3.836 65 Q HA -0.067 4.273 4.340 0.000 0.000 0.390 65 Q C -2.331 173.692 176.000 0.038 0.000 1.040 65 Q CA 0.410 56.237 55.803 0.040 0.000 1.322 65 Q CB -0.544 28.208 28.738 0.023 0.000 1.002 65 Q HN 0.543 nan 8.270 nan 0.000 0.457 66 P HA 0.110 nan 4.420 nan 0.000 0.286 66 P C -0.368 176.950 177.300 0.030 0.000 1.261 66 P CA -0.383 62.745 63.100 0.047 0.000 0.821 66 P CB 0.736 32.484 31.700 0.080 0.000 1.013 67 T N 1.172 115.735 114.554 0.015 0.000 2.848 67 T HA -0.064 4.286 4.350 0.000 0.000 0.340 67 T C 1.020 175.720 174.700 0.000 0.000 1.091 67 T CA 0.094 62.195 62.100 0.002 0.000 1.123 67 T CB -0.080 68.783 68.868 -0.008 0.000 1.042 67 T HN 0.399 nan 8.240 nan 0.000 0.544 68 D N 1.155 121.549 120.400 -0.011 0.000 2.077 68 D HA -0.095 4.545 4.640 0.000 0.000 0.193 68 D C 2.349 178.634 176.300 -0.024 0.000 0.989 68 D CA 1.885 55.873 54.000 -0.020 0.000 0.831 68 D CB -1.041 39.745 40.800 -0.024 0.000 0.979 68 D HN 0.775 nan 8.370 nan 0.000 0.449 69 T N -0.777 113.760 114.554 -0.028 0.000 3.118 69 T HA -0.009 4.341 4.350 0.000 0.000 0.269 69 T C 1.424 176.100 174.700 -0.041 0.000 1.166 69 T CA 1.409 63.487 62.100 -0.036 0.000 1.073 69 T CB -0.128 68.714 68.868 -0.043 0.000 0.884 69 T HN 0.129 nan 8.240 nan 0.000 0.550 70 A N 0.480 123.286 122.820 -0.025 0.000 2.035 70 A HA 0.348 4.668 4.320 0.000 0.000 0.208 70 A C 2.329 179.921 177.584 0.013 0.000 1.206 70 A CA 0.559 52.587 52.037 -0.014 0.000 0.773 70 A CB -0.460 18.540 19.000 0.001 0.000 0.878 70 A HN 0.479 nan 8.150 nan 0.000 0.469 71 R N 0.236 120.760 120.500 0.039 0.000 2.094 71 R HA -0.202 4.138 4.340 0.000 0.000 0.239 71 R C 2.400 178.761 176.300 0.101 0.000 1.137 71 R CA 1.884 58.050 56.100 0.110 0.000 0.943 71 R CB -0.366 29.947 30.300 0.022 0.000 0.850 71 R HN 0.535 nan 8.270 nan 0.000 0.433 72 R N 0.568 121.069 120.500 0.001 0.000 2.179 72 R HA -0.229 4.111 4.340 0.000 0.000 0.238 72 R C 2.360 178.626 176.300 -0.058 0.000 1.119 72 R CA 2.503 58.582 56.100 -0.034 0.000 0.915 72 R CB -0.774 29.487 30.300 -0.065 0.000 0.870 72 R HN 0.319 nan 8.270 nan 0.000 0.432 73 L N 0.813 121.956 121.223 -0.132 0.000 2.197 73 L HA -0.247 4.093 4.340 0.000 0.000 0.215 73 L C 2.548 179.327 176.870 -0.152 0.000 1.095 73 L CA 1.111 55.807 54.840 -0.240 0.000 0.764 73 L CB -0.388 41.495 42.059 -0.294 0.000 0.897 73 L HN 0.380 nan 8.230 nan 0.000 0.436 74 L N -0.877 120.328 121.223 -0.030 0.000 2.068 74 L HA -0.152 4.188 4.340 0.000 0.000 0.204 74 L C 2.848 179.723 176.870 0.010 0.000 1.076 74 L CA 1.077 55.898 54.840 -0.031 0.000 0.753 74 L CB -0.458 41.603 42.059 0.003 0.000 0.910 74 L HN 0.283 nan 8.230 nan 0.000 0.439 75 R N 0.477 121.123 120.500 0.244 0.000 2.070 75 R HA -0.235 4.105 4.340 0.000 0.000 0.233 75 R C 2.115 178.456 176.300 0.069 0.000 1.137 75 R CA 1.696 57.985 56.100 0.315 0.000 0.945 75 R CB -0.229 30.224 30.300 0.255 0.000 0.845 75 R HN 0.314 nan 8.270 nan 0.000 0.430 76 Q N -0.567 119.222 119.800 -0.017 0.000 2.557 76 Q HA -0.040 4.300 4.340 0.000 0.000 0.217 76 Q C 0.601 176.521 176.000 -0.134 0.000 0.978 76 Q CA 0.756 56.509 55.803 -0.083 0.000 0.950 76 Q CB 0.258 28.915 28.738 -0.135 0.000 0.991 76 Q HN 0.467 nan 8.270 nan 0.000 0.533 77 A N -0.838 121.909 122.820 -0.121 0.000 2.358 77 A HA 0.432 4.752 4.320 0.000 0.000 0.223 77 A C 1.004 178.526 177.584 -0.103 0.000 1.218 77 A CA 0.463 52.413 52.037 -0.145 0.000 0.942 77 A CB 0.498 19.393 19.000 -0.174 0.000 1.005 77 A HN 0.440 nan 8.150 nan 0.000 0.514 78 G N -0.486 108.271 108.800 -0.072 0.000 2.520 78 G HA2 -0.093 3.867 3.960 0.000 0.000 0.264 78 G HA3 -0.093 3.867 3.960 0.000 0.000 0.264 78 G C 0.337 175.179 174.900 -0.097 0.000 1.140 78 G CA 0.124 45.192 45.100 -0.053 0.000 1.012 78 G HN 0.874 nan 8.290 nan 0.000 0.511 79 V N -1.521 118.287 119.914 -0.177 0.000 3.570 79 V HA 0.297 4.417 4.120 0.000 0.000 0.257 79 V C 2.079 177.956 176.094 -0.360 0.000 1.272 79 V CA 1.333 63.439 62.300 -0.324 0.000 1.079 79 V CB -0.386 31.121 31.823 -0.527 0.000 0.829 79 V HN 0.394 nan 8.190 nan 0.000 0.454 80 F N 0.246 120.181 119.950 -0.026 0.000 2.374 80 F HA 0.288 4.815 4.527 -0.000 0.000 0.291 80 F C 1.548 177.336 175.800 -0.019 0.000 1.084 80 F CA -0.014 57.973 58.000 -0.021 0.000 1.413 80 F CB 0.087 39.072 39.000 -0.025 0.000 1.099 80 F HN -0.094 nan 8.300 nan 0.000 0.534 81 R N 2.108 122.693 120.500 0.142 0.000 2.644 81 R HA -0.113 4.227 4.340 0.000 0.000 0.265 81 R C 0.760 177.087 176.300 0.044 0.000 0.985 81 R CA 0.910 57.053 56.100 0.072 0.000 1.097 81 R CB 0.316 30.640 30.300 0.040 0.000 0.931 81 R HN 0.295 nan 8.270 nan 0.000 0.419 82 Q N 2.088 121.908 119.800 0.033 0.000 1.988 82 Q HA 0.049 4.389 4.340 0.000 0.000 0.199 82 Q C -0.079 175.929 176.000 0.013 0.000 0.767 82 Q CA -0.268 55.547 55.803 0.020 0.000 0.966 82 Q CB 0.504 29.257 28.738 0.025 0.000 1.219 82 Q HN 0.749 nan 8.270 nan 0.000 0.432 83 E N 1.094 121.302 120.200 0.013 0.000 3.466 83 E HA -0.304 4.046 4.350 0.000 0.000 0.425 83 E C 0.372 176.976 176.600 0.007 0.000 1.529 83 E CA 2.316 58.721 56.400 0.008 0.000 1.326 83 E CB -1.699 28.004 29.700 0.005 0.000 1.408 83 E HN 0.734 nan 8.360 nan 0.000 0.411 84 A N 0.000 122.823 122.820 0.005 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