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 2wci_1_B DATA FIRST_RESID 3 DATA SEQUENCE TTIEKIQRQI AENPILLYMK GSPKLPSCGF SAQAVQALAA CGERFAYVDI DATA SEQUENCE LQNPDIRAEL PKYANWPTFP QLWVDGELVG GCDIVIEMYQ RGELQQLIKE DATA SEQUENCE TAAKYKSEEP DA 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.671 174.700 -0.049 0.000 1.109 3 T CA 0.000 62.080 62.100 -0.034 0.000 1.349 3 T CB 0.000 68.855 68.868 -0.022 0.000 0.612 4 T N 3.255 117.780 114.554 -0.048 0.000 2.777 4 T HA 0.122 4.472 4.350 0.000 0.000 0.266 4 T C 1.899 176.530 174.700 -0.114 0.000 1.040 4 T CA 1.382 63.444 62.100 -0.063 0.000 1.141 4 T CB -0.243 68.600 68.868 -0.043 0.000 0.868 4 T HN 0.332 nan 8.240 nan 0.000 0.444 5 I N 1.991 122.488 120.570 -0.122 0.000 2.286 5 I HA -0.119 4.051 4.170 0.000 0.000 0.248 5 I C 2.324 178.303 176.117 -0.231 0.000 1.115 5 I CA 1.380 62.547 61.300 -0.221 0.000 1.392 5 I CB -1.198 36.728 38.000 -0.123 0.000 1.065 5 I HN 0.471 nan 8.210 nan 0.000 0.418 6 E N 0.758 120.882 120.200 -0.125 0.000 2.072 6 E HA -0.244 4.106 4.350 0.000 0.000 0.191 6 E C 2.140 178.673 176.600 -0.111 0.000 0.985 6 E CA 0.952 57.293 56.400 -0.098 0.000 0.801 6 E CB -0.243 29.424 29.700 -0.054 0.000 0.750 6 E HN 0.436 nan 8.360 nan 0.000 0.452 7 K N 1.346 121.684 120.400 -0.102 0.000 2.032 7 K HA -0.190 4.130 4.320 0.000 0.000 0.209 7 K C 2.175 178.704 176.600 -0.119 0.000 1.048 7 K CA 1.343 57.576 56.287 -0.090 0.000 0.927 7 K CB -0.154 32.304 32.500 -0.069 0.000 0.712 7 K HN 0.069 nan 8.250 nan 0.000 0.441 8 I N 1.075 121.533 120.570 -0.187 0.000 2.179 8 I HA -0.322 3.848 4.170 0.000 0.000 0.242 8 I C 2.590 178.526 176.117 -0.302 0.000 1.088 8 I CA 1.431 62.574 61.300 -0.261 0.000 1.357 8 I CB -0.268 37.452 38.000 -0.467 0.000 1.051 8 I HN 0.330 nan 8.210 nan 0.000 0.409 9 Q N 0.254 119.858 119.800 -0.327 0.000 2.061 9 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 9 Q C 2.419 178.357 176.000 -0.104 0.000 0.984 9 Q CA 1.577 57.257 55.803 -0.205 0.000 0.846 9 Q CB -0.154 28.511 28.738 -0.122 0.000 0.902 9 Q HN 0.448 nan 8.270 nan 0.000 0.421 10 R N 0.437 120.883 120.500 -0.089 0.000 2.073 10 R HA -0.175 4.165 4.340 0.000 0.000 0.234 10 R C 2.344 178.609 176.300 -0.057 0.000 1.134 10 R CA 1.571 57.639 56.100 -0.054 0.000 0.952 10 R CB -0.294 29.976 30.300 -0.049 0.000 0.850 10 R HN 0.387 nan 8.270 nan 0.000 0.433 11 Q N 0.403 120.157 119.800 -0.076 0.000 2.062 11 Q HA -0.207 4.133 4.340 0.000 0.000 0.209 11 Q C 2.193 178.145 176.000 -0.080 0.000 0.996 11 Q CA 1.746 57.502 55.803 -0.079 0.000 0.859 11 Q CB -0.252 28.450 28.738 -0.060 0.000 0.920 11 Q HN 0.393 nan 8.270 nan 0.000 0.415 12 I N 0.088 120.598 120.570 -0.101 0.000 2.394 12 I HA -0.239 3.931 4.170 0.000 0.000 0.251 12 I C 2.271 178.393 176.117 0.007 0.000 1.136 12 I CA 0.805 62.054 61.300 -0.085 0.000 1.425 12 I CB -0.252 37.612 38.000 -0.226 0.000 1.079 12 I HN 0.178 nan 8.210 nan 0.000 0.425 13 A N 0.235 123.057 122.820 0.003 0.000 1.929 13 A HA -0.122 4.198 4.320 0.000 0.000 0.216 13 A C 2.066 179.675 177.584 0.042 0.000 1.176 13 A CA 1.225 53.287 52.037 0.042 0.000 0.628 13 A CB -0.299 18.721 19.000 0.033 0.000 0.816 13 A HN 0.437 nan 8.150 nan 0.000 0.444 14 E N -0.134 120.069 120.200 0.006 0.000 2.472 14 E HA 0.074 4.424 4.350 0.000 0.000 0.196 14 E C -0.626 175.960 176.600 -0.024 0.000 1.033 14 E CA -0.137 56.265 56.400 0.003 0.000 0.886 14 E CB 0.197 29.889 29.700 -0.013 0.000 0.944 14 E HN 0.476 nan 8.360 nan 0.000 0.492 15 N N 1.714 120.387 118.700 -0.045 0.000 2.531 15 N HA 0.123 4.863 4.740 0.000 0.000 0.268 15 N C -2.192 173.256 175.510 -0.103 0.000 1.023 15 N CA -1.164 51.841 53.050 -0.075 0.000 0.896 15 N CB 1.920 40.364 38.487 -0.071 0.000 1.233 15 N HN -0.063 nan 8.380 nan 0.000 0.512 16 P HA 0.057 nan 4.420 nan 0.000 0.223 16 P C 0.142 177.348 177.300 -0.156 0.000 1.151 16 P CA 0.940 63.806 63.100 -0.391 0.000 0.787 16 P CB 0.889 31.938 31.700 -1.085 0.000 0.788 17 I N 0.322 120.850 120.570 -0.071 0.000 2.468 17 I HA 0.307 4.477 4.170 0.000 0.000 0.284 17 I C -0.825 175.352 176.117 0.100 0.000 1.038 17 I CA -0.963 60.357 61.300 0.034 0.000 1.083 17 I CB 2.124 40.161 38.000 0.061 0.000 1.223 17 I HN -0.246 nan 8.210 nan 0.000 0.443 18 L N 7.962 129.252 121.223 0.113 0.000 2.439 18 L HA 0.619 4.959 4.340 0.000 0.000 0.270 18 L C -1.878 175.062 176.870 0.116 0.000 0.972 18 L CA -0.570 54.318 54.840 0.079 0.000 0.836 18 L CB 1.899 43.957 42.059 -0.002 0.000 1.255 18 L HN 0.514 nan 8.230 nan 0.000 0.404 19 L N 5.587 126.876 121.223 0.110 0.000 2.316 19 L HA 0.546 4.886 4.340 0.000 0.000 0.280 19 L C -1.409 175.541 176.870 0.133 0.000 1.006 19 L CA -0.051 54.889 54.840 0.165 0.000 0.836 19 L CB 0.979 43.126 42.059 0.147 0.000 1.221 19 L HN 0.526 nan 8.230 nan 0.000 0.418 20 Y N 6.470 126.965 120.300 0.325 0.000 2.359 20 Y HA 0.573 5.123 4.550 0.001 0.000 0.334 20 Y C 0.583 176.683 175.900 0.334 0.000 1.058 20 Y CA -0.056 58.236 58.100 0.320 0.000 1.244 20 Y CB 0.956 39.685 38.460 0.448 0.000 1.187 20 Y HN 0.648 nan 8.280 nan 0.000 0.510 21 M N 0.669 120.471 119.600 0.336 0.000 2.721 21 M HA 0.612 5.093 4.480 0.000 0.000 0.271 21 M C -1.896 174.479 176.300 0.124 0.000 1.259 21 M CA -1.190 54.262 55.300 0.253 0.000 0.835 21 M CB 2.282 35.002 32.600 0.198 0.000 1.689 21 M HN 0.239 nan 8.290 nan 0.000 0.470 22 K N 1.550 122.017 120.400 0.111 0.000 2.234 22 K HA 0.655 4.975 4.320 0.000 0.000 0.277 22 K C 0.214 176.840 176.600 0.044 0.000 1.038 22 K CA 0.399 56.718 56.287 0.054 0.000 0.888 22 K CB 1.276 33.820 32.500 0.074 0.000 1.091 22 K HN 0.955 nan 8.250 nan 0.000 0.467 23 G N 1.986 110.806 108.800 0.034 0.000 2.584 23 G HA2 -0.257 3.703 3.960 0.000 0.000 0.229 23 G HA3 -0.257 3.703 3.960 0.000 0.000 0.229 23 G C -0.498 174.402 174.900 -0.000 0.000 1.320 23 G CA -0.254 44.857 45.100 0.018 0.000 0.891 23 G HN 0.715 nan 8.290 nan 0.000 0.573 24 S N -0.873 114.773 115.700 -0.090 0.000 2.709 24 S HA 0.809 5.279 4.470 0.000 0.000 0.302 24 S C -1.764 172.627 174.600 -0.349 0.000 1.127 24 S CA -0.530 57.462 58.200 -0.347 0.000 0.905 24 S CB 2.572 65.642 63.200 -0.218 0.000 1.151 24 S HN 0.444 nan 8.310 nan 0.000 0.510 25 P HA -0.012 nan 4.420 nan 0.000 0.216 25 P C 1.006 178.227 177.300 -0.132 0.000 1.150 25 P CA 1.305 64.262 63.100 -0.239 0.000 0.837 25 P CB 0.078 31.651 31.700 -0.212 0.000 0.786 26 K N -1.326 118.993 120.400 -0.135 0.000 2.296 26 K HA 0.067 4.387 4.320 0.000 0.000 0.200 26 K C 0.442 177.007 176.600 -0.058 0.000 1.048 26 K CA 0.720 56.963 56.287 -0.073 0.000 0.966 26 K CB 0.009 32.475 32.500 -0.057 0.000 0.754 26 K HN 0.156 nan 8.250 nan 0.000 0.466 27 L N 1.877 123.058 121.223 -0.070 0.000 2.475 27 L HA 0.267 4.607 4.340 0.000 0.000 0.253 27 L C -2.585 174.258 176.870 -0.046 0.000 1.483 27 L CA -1.782 53.030 54.840 -0.046 0.000 0.869 27 L CB 1.496 43.535 42.059 -0.032 0.000 1.086 27 L HN -0.136 nan 8.230 nan 0.000 0.514 28 P HA 0.138 nan 4.420 nan 0.000 0.271 28 P C 0.211 177.500 177.300 -0.018 0.000 1.218 28 P CA -0.029 63.054 63.100 -0.029 0.000 0.780 28 P CB 1.511 33.196 31.700 -0.025 0.000 0.901 29 S N -0.108 115.590 115.700 -0.004 0.000 2.540 29 S HA 0.176 4.646 4.470 0.000 0.000 0.218 29 S C 0.473 175.070 174.600 -0.006 0.000 0.977 29 S CA -0.151 58.047 58.200 -0.003 0.000 0.918 29 S CB -0.261 62.945 63.200 0.009 0.000 0.806 29 S HN 0.664 nan 8.310 nan 0.000 0.496 30 C N -0.070 119.225 119.300 -0.008 0.000 2.891 30 C HA 0.621 5.081 4.460 0.000 0.000 0.342 30 C C 1.743 176.682 174.990 -0.084 0.000 1.126 30 C CA -0.538 58.455 59.018 -0.041 0.000 1.322 30 C CB 0.721 28.492 27.740 0.051 0.000 1.763 30 C HN 0.447 nan 8.230 nan 0.000 0.491 31 G N 2.255 110.920 108.800 -0.225 0.000 2.448 31 G HA2 -0.076 3.884 3.960 0.000 0.000 0.219 31 G HA3 -0.076 3.884 3.960 0.000 0.000 0.219 31 G C 0.914 175.732 174.900 -0.137 0.000 1.127 31 G CA 1.132 46.097 45.100 -0.224 0.000 0.766 31 G HN 0.730 nan 8.290 nan 0.000 0.552 32 F N 1.668 121.645 119.950 0.045 0.000 2.171 32 F HA 0.008 4.535 4.527 -0.000 0.000 0.300 32 F C 2.959 178.797 175.800 0.063 0.000 1.090 32 F CA 1.090 59.125 58.000 0.059 0.000 1.293 32 F CB -0.725 38.326 39.000 0.084 0.000 1.013 32 F HN 0.081 nan 8.300 nan 0.000 0.486 33 S N -0.241 115.595 115.700 0.226 0.000 2.387 33 S HA -0.028 4.442 4.470 0.000 0.000 0.226 33 S C 2.365 177.011 174.600 0.076 0.000 1.026 33 S CA 0.797 59.092 58.200 0.159 0.000 0.972 33 S CB -0.557 62.729 63.200 0.144 0.000 0.814 33 S HN 0.323 nan 8.310 nan 0.000 0.477 34 A N 1.586 124.429 122.820 0.038 0.000 1.877 34 A HA -0.193 4.127 4.320 0.000 0.000 0.216 34 A C 2.075 179.659 177.584 -0.001 0.000 1.186 34 A CA 1.490 53.527 52.037 0.001 0.000 0.620 34 A CB -0.689 18.297 19.000 -0.024 0.000 0.822 34 A HN 0.536 nan 8.150 nan 0.000 0.443 35 Q N -0.730 119.083 119.800 0.023 0.000 2.084 35 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 35 Q C 2.430 178.422 176.000 -0.014 0.000 0.978 35 Q CA 1.421 57.231 55.803 0.012 0.000 0.844 35 Q CB -0.387 28.389 28.738 0.063 0.000 0.898 35 Q HN 0.692 nan 8.270 nan 0.000 0.426 36 A N 0.799 123.631 122.820 0.021 0.000 1.898 36 A HA -0.138 4.182 4.320 0.000 0.000 0.216 36 A C 2.352 179.882 177.584 -0.090 0.000 1.181 36 A CA 1.591 53.618 52.037 -0.018 0.000 0.620 36 A CB -0.870 18.152 19.000 0.037 0.000 0.819 36 A HN 0.336 nan 8.150 nan 0.000 0.442 37 V N -1.567 118.309 119.914 -0.063 0.000 2.427 37 V HA -0.283 3.837 4.120 0.000 0.000 0.248 37 V C 2.329 178.360 176.094 -0.107 0.000 1.051 37 V CA 2.352 64.596 62.300 -0.094 0.000 1.048 37 V CB -1.169 30.658 31.823 0.007 0.000 0.666 37 V HN 0.696 nan 8.190 nan 0.000 0.456 38 Q N 0.936 120.679 119.800 -0.095 0.000 2.079 38 Q HA -0.121 4.219 4.340 0.000 0.000 0.200 38 Q C 2.227 178.085 176.000 -0.238 0.000 0.974 38 Q CA 2.111 57.841 55.803 -0.121 0.000 0.840 38 Q CB -0.407 28.269 28.738 -0.104 0.000 0.898 38 Q HN 0.721 nan 8.270 nan 0.000 0.430 39 A N 0.865 123.501 122.820 -0.306 0.000 1.898 39 A HA -0.148 4.172 4.320 0.000 0.000 0.216 39 A C 1.989 179.346 177.584 -0.379 0.000 1.181 39 A CA 1.258 52.968 52.037 -0.546 0.000 0.620 39 A CB -0.685 18.081 19.000 -0.390 0.000 0.819 39 A HN 0.488 nan 8.150 nan 0.000 0.442 40 L N -0.231 120.824 121.223 -0.281 0.000 2.056 40 L HA -0.006 4.334 4.340 0.000 0.000 0.207 40 L C 2.633 179.373 176.870 -0.217 0.000 1.078 40 L CA 2.166 56.823 54.840 -0.306 0.000 0.749 40 L CB -0.755 40.957 42.059 -0.579 0.000 0.901 40 L HN 0.320 nan 8.230 nan 0.000 0.433 41 A N -0.416 122.319 122.820 -0.141 0.000 1.972 41 A HA -0.072 4.248 4.320 0.000 0.000 0.219 41 A C 2.382 179.997 177.584 0.052 0.000 1.169 41 A CA 1.481 53.569 52.037 0.084 0.000 0.635 41 A CB -1.118 17.966 19.000 0.140 0.000 0.810 41 A HN 0.560 nan 8.150 nan 0.000 0.446 42 A N -1.410 121.390 122.820 -0.033 0.000 2.178 42 A HA -0.103 4.218 4.320 0.000 0.000 0.218 42 A C 1.901 179.582 177.584 0.161 0.000 1.157 42 A CA 1.416 53.470 52.037 0.028 0.000 0.689 42 A CB -1.063 17.861 19.000 -0.126 0.000 0.787 42 A HN 0.595 nan 8.150 nan 0.000 0.465 43 C N -1.552 117.830 119.300 0.137 0.000 2.562 43 C HA 0.404 4.864 4.460 0.000 0.000 0.266 43 C C 2.098 177.153 174.990 0.109 0.000 1.382 43 C CA 0.289 59.399 59.018 0.153 0.000 1.742 43 C CB -1.177 26.633 27.740 0.117 0.000 1.812 43 C HN 1.029 nan 8.230 nan 0.000 0.559 44 G N 0.837 109.702 108.800 0.107 0.000 2.159 44 G HA2 -0.173 3.787 3.960 0.000 0.000 0.256 44 G HA3 -0.173 3.787 3.960 0.000 0.000 0.256 44 G C -0.271 174.688 174.900 0.098 0.000 0.977 44 G CA 0.266 45.422 45.100 0.094 0.000 0.652 44 G HN 0.531 nan 8.290 nan 0.000 0.531 45 E N 0.010 120.285 120.200 0.124 0.000 2.244 45 E HA 0.486 4.837 4.350 0.000 0.000 0.266 45 E C 0.615 177.327 176.600 0.187 0.000 0.914 45 E CA -0.943 55.532 56.400 0.126 0.000 0.794 45 E CB 1.176 30.940 29.700 0.106 0.000 1.210 45 E HN 0.416 nan 8.360 nan 0.000 0.414 46 R N 0.950 121.525 120.500 0.124 0.000 2.734 46 R HA 0.309 4.649 4.340 0.000 0.000 0.266 46 R C 0.030 176.451 176.300 0.201 0.000 1.044 46 R CA 0.291 56.445 56.100 0.089 0.000 1.128 46 R CB 0.173 30.483 30.300 0.016 0.000 1.010 46 R HN 0.432 nan 8.270 nan 0.000 0.461 47 F N -1.709 118.250 119.950 0.014 0.000 2.711 47 F HA 0.758 5.285 4.527 0.000 0.000 0.313 47 F C -1.433 174.381 175.800 0.023 0.000 1.141 47 F CA -1.433 56.573 58.000 0.009 0.000 0.941 47 F CB 1.137 40.150 39.000 0.020 0.000 1.349 47 F HN 0.503 nan 8.300 nan 0.000 0.464 48 A N 1.134 124.067 122.820 0.189 0.000 2.337 48 A HA 0.826 5.146 4.320 0.000 0.000 0.331 48 A C -1.773 175.943 177.584 0.220 0.000 1.137 48 A CA -0.653 51.404 52.037 0.033 0.000 0.807 48 A CB 0.866 19.832 19.000 -0.056 0.000 1.250 48 A HN 1.284 nan 8.150 nan 0.000 0.468 49 Y N -1.119 119.172 120.300 -0.015 0.000 2.581 49 Y HA 0.770 5.320 4.550 0.000 0.000 0.345 49 Y C -1.231 174.604 175.900 -0.109 0.000 1.036 49 Y CA -1.493 56.607 58.100 0.001 0.000 1.042 49 Y CB 1.333 39.861 38.460 0.115 0.000 1.289 49 Y HN 0.397 nan 8.280 nan 0.000 0.471 50 V N 2.385 122.239 119.914 -0.101 0.000 2.531 50 V HA 0.220 4.341 4.120 0.000 0.000 0.301 50 V C -1.074 175.111 176.094 0.151 0.000 1.034 50 V CA -0.717 61.507 62.300 -0.126 0.000 0.865 50 V CB 1.565 33.285 31.823 -0.171 0.000 0.995 50 V HN 0.852 nan 8.190 nan 0.000 0.424 51 D N 4.186 124.690 120.400 0.173 0.000 2.374 51 D HA 0.136 4.777 4.640 0.000 0.000 0.240 51 D C 0.990 177.317 176.300 0.044 0.000 1.229 51 D CA -0.438 53.660 54.000 0.164 0.000 0.895 51 D CB 1.127 42.038 40.800 0.184 0.000 1.046 51 D HN 0.511 nan 8.370 nan 0.000 0.498 52 I N 1.791 122.343 120.570 -0.030 0.000 3.001 52 I HA -0.047 4.123 4.170 0.000 0.000 0.268 52 I C 1.521 177.558 176.117 -0.132 0.000 1.267 52 I CA 0.723 61.931 61.300 -0.153 0.000 1.472 52 I CB -0.393 37.292 38.000 -0.525 0.000 1.089 52 I HN 0.333 nan 8.210 nan 0.000 0.468 53 L N 0.025 121.204 121.223 -0.074 0.000 2.478 53 L HA 0.058 4.399 4.340 0.000 0.000 0.223 53 L C 1.849 178.708 176.870 -0.018 0.000 1.140 53 L CA 0.484 55.299 54.840 -0.041 0.000 0.842 53 L CB -0.434 41.614 42.059 -0.017 0.000 0.953 53 L HN 0.318 nan 8.230 nan 0.000 0.452 54 Q N -0.423 119.371 119.800 -0.009 0.000 2.282 54 Q HA 0.183 4.523 4.340 0.000 0.000 0.206 54 Q C -0.031 175.963 176.000 -0.011 0.000 0.878 54 Q CA 0.284 56.085 55.803 -0.003 0.000 0.944 54 Q CB 0.584 29.327 28.738 0.008 0.000 1.100 54 Q HN 0.431 nan 8.270 nan 0.000 0.509 55 N N 1.262 119.951 118.700 -0.018 0.000 2.791 55 N HA 0.146 4.886 4.740 0.000 0.000 0.265 55 N C -2.201 173.294 175.510 -0.023 0.000 1.580 55 N CA -1.053 51.987 53.050 -0.016 0.000 0.809 55 N CB 1.689 40.174 38.487 -0.004 0.000 1.178 55 N HN -0.069 nan 8.380 nan 0.000 0.499 56 P HA -0.178 nan 4.420 nan 0.000 0.217 56 P C 0.947 178.247 177.300 -0.001 0.000 1.148 56 P CA 1.403 64.496 63.100 -0.011 0.000 0.828 56 P CB 0.328 32.026 31.700 -0.003 0.000 0.783 57 D N 0.243 120.642 120.400 -0.002 0.000 2.117 57 D HA -0.138 4.502 4.640 0.000 0.000 0.198 57 D C 2.092 178.395 176.300 0.005 0.000 0.982 57 D CA 0.951 54.952 54.000 0.001 0.000 0.828 57 D CB -1.133 39.663 40.800 -0.007 0.000 0.967 57 D HN 0.233 nan 8.370 nan 0.000 0.464 58 I N 0.428 120.997 120.570 -0.002 0.000 2.252 58 I HA -0.172 3.998 4.170 0.000 0.000 0.245 58 I C 2.957 179.100 176.117 0.044 0.000 1.102 58 I CA 0.638 61.938 61.300 0.000 0.000 1.385 58 I CB -0.362 37.648 38.000 0.016 0.000 1.064 58 I HN -0.060 nan 8.210 nan 0.000 0.414 59 R N 1.358 121.855 120.500 -0.005 0.000 2.103 59 R HA -0.218 4.122 4.340 0.000 0.000 0.242 59 R C 2.319 178.734 176.300 0.192 0.000 1.142 59 R CA 1.890 58.005 56.100 0.025 0.000 0.960 59 R CB -0.202 30.058 30.300 -0.065 0.000 0.858 59 R HN 0.386 nan 8.270 nan 0.000 0.439 60 A N 0.362 123.244 122.820 0.103 0.000 1.929 60 A HA -0.069 4.251 4.320 0.000 0.000 0.216 60 A C 1.789 179.432 177.584 0.098 0.000 1.176 60 A CA 1.102 53.197 52.037 0.096 0.000 0.628 60 A CB -0.091 18.942 19.000 0.055 0.000 0.816 60 A HN 0.303 nan 8.150 nan 0.000 0.444 61 E N -0.795 119.454 120.200 0.081 0.000 2.216 61 E HA 0.011 4.361 4.350 0.000 0.000 0.192 61 E C 1.871 178.528 176.600 0.096 0.000 0.973 61 E CA 0.308 56.749 56.400 0.068 0.000 0.851 61 E CB -0.311 29.403 29.700 0.023 0.000 0.804 61 E HN 0.447 nan 8.360 nan 0.000 0.477 62 L N 1.894 123.176 121.223 0.099 0.000 2.046 62 L HA -0.074 4.266 4.340 0.000 0.000 0.208 62 L C -0.993 175.969 176.870 0.154 0.000 1.077 62 L CA 1.952 56.849 54.840 0.094 0.000 0.747 62 L CB -1.312 40.752 42.059 0.008 0.000 0.896 62 L HN -0.011 nan 8.230 nan 0.000 0.432 63 P HA -0.225 nan 4.420 nan 0.000 0.215 63 P C 1.471 178.826 177.300 0.090 0.000 1.163 63 P CA 1.493 64.623 63.100 0.049 0.000 0.894 63 P CB -0.074 31.633 31.700 0.012 0.000 0.791 64 K N -1.071 119.387 120.400 0.098 0.000 2.155 64 K HA -0.149 4.171 4.320 0.000 0.000 0.203 64 K C 2.143 178.816 176.600 0.122 0.000 1.052 64 K CA 1.378 57.718 56.287 0.089 0.000 0.948 64 K CB -1.417 31.128 32.500 0.075 0.000 0.728 64 K HN 0.146 nan 8.250 nan 0.000 0.448 65 Y N 0.541 120.875 120.300 0.055 0.000 2.181 65 Y HA -0.125 4.425 4.550 0.000 0.000 0.288 65 Y C 1.847 177.834 175.900 0.145 0.000 1.146 65 Y CA 2.075 60.215 58.100 0.067 0.000 1.164 65 Y CB -0.282 38.189 38.460 0.018 0.000 0.982 65 Y HN 0.092 nan 8.280 nan 0.000 0.515 66 A N 0.005 122.986 122.820 0.268 0.000 2.119 66 A HA -0.053 4.267 4.320 0.000 0.000 0.216 66 A C 1.078 178.773 177.584 0.185 0.000 1.152 66 A CA 0.805 53.059 52.037 0.362 0.000 0.708 66 A CB -0.662 18.648 19.000 0.516 0.000 0.805 66 A HN 0.633 nan 8.150 nan 0.000 0.460 67 N N -1.387 117.384 118.700 0.118 0.000 2.705 67 N HA -0.170 4.570 4.740 0.000 0.000 0.255 67 N C -0.700 174.931 175.510 0.202 0.000 1.008 67 N CA 1.107 54.216 53.050 0.099 0.000 0.742 67 N CB -1.476 37.043 38.487 0.053 0.000 0.906 67 N HN 0.698 nan 8.380 nan 0.000 0.541 68 W N 1.033 122.297 121.300 -0.060 0.000 3.326 68 W HA 0.313 4.974 4.660 0.001 0.000 0.333 68 W C -2.387 174.041 176.519 -0.151 0.000 1.108 68 W CA -1.331 55.950 57.345 -0.106 0.000 1.245 68 W CB 1.472 30.861 29.460 -0.119 0.000 1.331 68 W HN -0.002 nan 8.180 nan 0.000 0.464 69 P HA -0.004 nan 4.420 nan 0.000 0.236 69 P C 0.611 177.700 177.300 -0.351 0.000 1.177 69 P CA 1.020 63.926 63.100 -0.324 0.000 0.773 69 P CB 0.808 32.312 31.700 -0.326 0.000 0.878 70 T N -3.127 111.162 114.554 -0.441 0.000 2.864 70 T HA 0.657 5.007 4.350 0.000 0.000 0.289 70 T C -0.816 173.608 174.700 -0.459 0.000 1.082 70 T CA -0.676 61.218 62.100 -0.343 0.000 1.009 70 T CB 1.312 70.052 68.868 -0.214 0.000 1.234 70 T HN -0.243 nan 8.240 nan 0.000 0.526 71 F N 1.256 121.324 119.950 0.197 0.000 2.546 71 F HA 0.653 5.180 4.527 -0.000 0.000 0.320 71 F C -2.092 173.844 175.800 0.227 0.000 1.076 71 F CA -2.211 55.933 58.000 0.241 0.000 0.928 71 F CB 1.688 40.818 39.000 0.217 0.000 1.189 71 F HN 0.443 nan 8.300 nan 0.000 0.465 72 P HA 0.257 nan 4.420 nan 0.000 0.276 72 P C -1.706 175.809 177.300 0.358 0.000 1.252 72 P CA -0.524 62.837 63.100 0.435 0.000 0.802 72 P CB 1.208 33.084 31.700 0.294 0.000 1.035 73 Q N 0.329 120.390 119.800 0.435 0.000 2.304 73 Q HA 0.470 4.811 4.340 0.000 0.000 0.270 73 Q C -1.098 175.104 176.000 0.337 0.000 1.035 73 Q CA -0.958 55.012 55.803 0.278 0.000 0.781 73 Q CB 2.290 31.277 28.738 0.414 0.000 1.261 73 Q HN 0.289 nan 8.270 nan 0.000 0.444 74 L N 2.501 123.759 121.223 0.059 0.000 2.264 74 L HA 0.531 4.871 4.340 0.000 0.000 0.289 74 L C -1.834 175.022 176.870 -0.024 0.000 1.044 74 L CA 0.055 54.933 54.840 0.064 0.000 0.807 74 L CB 0.438 42.464 42.059 -0.055 0.000 1.192 74 L HN 0.551 nan 8.230 nan 0.000 0.425 75 W N 4.812 126.135 121.300 0.038 0.000 2.587 75 W HA 0.700 5.360 4.660 -0.000 0.000 0.324 75 W C -1.019 175.504 176.519 0.006 0.000 1.040 75 W CA -0.566 56.804 57.345 0.041 0.000 1.222 75 W CB 2.088 31.627 29.460 0.131 0.000 1.381 75 W HN 0.219 nan 8.180 nan 0.000 0.483 76 V N 3.583 123.597 119.914 0.167 0.000 2.525 76 V HA 0.174 4.294 4.120 0.000 0.000 0.299 76 V C -0.170 175.992 176.094 0.114 0.000 1.034 76 V CA -0.912 61.443 62.300 0.091 0.000 0.863 76 V CB 1.642 33.479 31.823 0.023 0.000 0.999 76 V HN 0.629 nan 8.190 nan 0.000 0.423 77 D N 4.183 124.642 120.400 0.098 0.000 2.708 77 D HA -0.170 4.470 4.640 0.000 0.000 0.236 77 D C 1.226 177.642 176.300 0.193 0.000 1.146 77 D CA 2.162 56.257 54.000 0.159 0.000 0.662 77 D CB -1.048 39.870 40.800 0.197 0.000 1.059 77 D HN 1.592 nan 8.370 nan 0.000 0.428 78 G N -0.721 108.222 108.800 0.239 0.000 2.179 78 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 78 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 78 G C 0.181 175.327 174.900 0.409 0.000 0.977 78 G CA 0.601 45.884 45.100 0.306 0.000 0.641 78 G HN 0.608 nan 8.290 nan 0.000 0.533 79 E N -0.943 119.439 120.200 0.303 0.000 2.256 79 E HA 0.687 5.037 4.350 0.000 0.000 0.267 79 E C -0.240 176.166 176.600 -0.323 0.000 0.892 79 E CA -0.980 55.463 56.400 0.072 0.000 0.775 79 E CB 1.455 31.140 29.700 -0.026 0.000 1.207 79 E HN 0.341 nan 8.360 nan 0.000 0.420 80 L N 4.773 125.406 121.223 -0.984 0.000 2.418 80 L HA 0.143 4.483 4.340 0.000 0.000 0.274 80 L C 0.062 176.471 176.870 -0.768 0.000 1.135 80 L CA 0.501 54.473 54.840 -1.447 0.000 0.870 80 L CB 0.748 41.888 42.059 -1.533 0.000 1.154 80 L HN 0.645 nan 8.230 nan 0.000 0.462 81 V N 4.755 124.294 119.914 -0.625 0.000 2.379 81 V HA 0.466 4.587 4.120 0.000 0.000 0.243 81 V C 1.242 177.021 176.094 -0.525 0.000 1.035 81 V CA 1.130 63.179 62.300 -0.419 0.000 1.035 81 V CB -0.853 30.815 31.823 -0.258 0.000 0.673 81 V HN 1.097 nan 8.190 nan 0.000 0.457 82 G N -1.756 106.641 108.800 -0.673 0.000 2.350 82 G HA2 0.417 4.377 3.960 0.000 0.000 0.282 82 G HA3 0.417 4.377 3.960 0.000 0.000 0.282 82 G C -0.274 174.288 174.900 -0.563 0.000 1.314 82 G CA -0.280 44.304 45.100 -0.859 0.000 0.915 82 G HN 0.557 nan 8.290 nan 0.000 0.499 83 G N -1.863 106.771 108.800 -0.277 0.000 2.736 83 G HA2 0.486 4.446 3.960 0.000 0.000 0.229 83 G HA3 0.486 4.446 3.960 0.000 0.000 0.229 83 G C 1.465 176.394 174.900 0.049 0.000 1.380 83 G CA 1.028 46.165 45.100 0.061 0.000 1.040 83 G HN 1.631 nan 8.290 nan 0.000 0.568 84 C N -0.567 118.786 119.300 0.089 0.000 2.413 84 C HA -0.070 4.390 4.460 0.000 0.000 0.277 84 C C 2.485 177.506 174.990 0.052 0.000 1.228 84 C CA 2.010 61.075 59.018 0.079 0.000 1.731 84 C CB -1.106 26.712 27.740 0.130 0.000 2.042 84 C HN 0.634 nan 8.230 nan 0.000 0.468 85 D N 0.384 120.808 120.400 0.040 0.000 2.144 85 D HA -0.075 4.566 4.640 0.000 0.000 0.199 85 D C 1.991 178.310 176.300 0.030 0.000 0.984 85 D CA 1.355 55.377 54.000 0.036 0.000 0.834 85 D CB -0.428 40.386 40.800 0.023 0.000 0.955 85 D HN 0.572 nan 8.370 nan 0.000 0.465 86 I N 0.210 120.792 120.570 0.020 0.000 2.202 86 I HA -0.219 3.951 4.170 0.000 0.000 0.242 86 I C 2.401 178.505 176.117 -0.022 0.000 1.091 86 I CA 0.576 61.864 61.300 -0.020 0.000 1.368 86 I CB -0.048 37.899 38.000 -0.089 0.000 1.058 86 I HN -0.122 nan 8.210 nan 0.000 0.410 87 V N 1.449 121.348 119.914 -0.025 0.000 2.343 87 V HA -0.256 3.865 4.120 0.000 0.000 0.247 87 V C 2.381 178.494 176.094 0.032 0.000 1.051 87 V CA 2.167 64.458 62.300 -0.015 0.000 1.036 87 V CB -0.589 31.214 31.823 -0.033 0.000 0.654 87 V HN 0.525 nan 8.190 nan 0.000 0.451 88 I N -0.814 119.778 120.570 0.036 0.000 2.439 88 I HA -0.115 4.056 4.170 0.000 0.000 0.251 88 I C 2.241 178.417 176.117 0.098 0.000 1.139 88 I CA 1.770 63.109 61.300 0.066 0.000 1.438 88 I CB -0.820 37.208 38.000 0.048 0.000 1.085 88 I HN 0.253 nan 8.210 nan 0.000 0.427 89 E N 1.355 121.591 120.200 0.061 0.000 2.072 89 E HA -0.215 4.135 4.350 0.000 0.000 0.191 89 E C 2.084 178.710 176.600 0.043 0.000 0.985 89 E CA 1.782 58.211 56.400 0.047 0.000 0.801 89 E CB -0.259 29.456 29.700 0.025 0.000 0.750 89 E HN 0.643 nan 8.360 nan 0.000 0.452 90 M N -0.524 119.099 119.600 0.038 0.000 2.159 90 M HA -0.198 4.283 4.480 0.000 0.000 0.263 90 M C 2.253 178.579 176.300 0.043 0.000 1.063 90 M CA 1.515 56.828 55.300 0.022 0.000 1.110 90 M CB -0.457 32.148 32.600 0.007 0.000 1.374 90 M HN 0.147 nan 8.290 nan 0.000 0.411 91 Y N 1.129 121.414 120.300 -0.025 0.000 2.200 91 Y HA -0.252 4.298 4.550 0.000 0.000 0.290 91 Y C 2.551 178.443 175.900 -0.012 0.000 1.137 91 Y CA 1.586 59.674 58.100 -0.020 0.000 1.163 91 Y CB -0.141 38.306 38.460 -0.020 0.000 0.988 91 Y HN 0.180 nan 8.280 nan 0.000 0.518 92 Q N 0.439 120.289 119.800 0.083 0.000 2.096 92 Q HA -0.182 4.158 4.340 0.000 0.000 0.204 92 Q C 2.118 178.079 176.000 -0.065 0.000 0.982 92 Q CA 1.681 57.490 55.803 0.010 0.000 0.850 92 Q CB -0.375 28.398 28.738 0.060 0.000 0.901 92 Q HN 0.536 nan 8.270 nan 0.000 0.422 93 R N -0.828 119.641 120.500 -0.051 0.000 2.307 93 R HA 0.039 4.380 4.340 0.000 0.000 0.199 93 R C 1.097 177.343 176.300 -0.091 0.000 1.000 93 R CA 0.648 56.714 56.100 -0.058 0.000 1.023 93 R CB 0.173 30.452 30.300 -0.034 0.000 0.908 93 R HN 0.434 nan 8.270 nan 0.000 0.473 94 G N 1.306 110.016 108.800 -0.150 0.000 2.159 94 G HA2 -0.315 3.646 3.960 0.000 0.000 0.256 94 G HA3 -0.315 3.646 3.960 0.000 0.000 0.256 94 G C 0.613 175.449 174.900 -0.107 0.000 0.977 94 G CA 0.555 45.550 45.100 -0.174 0.000 0.652 94 G HN 0.440 nan 8.290 nan 0.000 0.531 95 E N -0.798 119.359 120.200 -0.072 0.000 2.158 95 E HA 0.135 4.485 4.350 0.000 0.000 0.191 95 E C 2.432 179.016 176.600 -0.027 0.000 0.982 95 E CA 0.989 57.364 56.400 -0.042 0.000 0.823 95 E CB 0.016 29.697 29.700 -0.033 0.000 0.766 95 E HN 0.451 nan 8.360 nan 0.000 0.468 96 L N 1.050 122.265 121.223 -0.014 0.000 2.109 96 L HA -0.146 4.194 4.340 0.000 0.000 0.207 96 L C 1.945 178.832 176.870 0.028 0.000 1.086 96 L CA 1.655 56.509 54.840 0.025 0.000 0.760 96 L CB -0.104 42.014 42.059 0.099 0.000 0.910 96 L HN -0.069 nan 8.230 nan 0.000 0.437 97 Q N -0.514 119.288 119.800 0.003 0.000 2.061 97 Q HA -0.282 4.058 4.340 0.000 0.000 0.204 97 Q C 2.287 178.289 176.000 0.004 0.000 0.984 97 Q CA 2.281 58.086 55.803 0.004 0.000 0.846 97 Q CB -0.421 28.278 28.738 -0.066 0.000 0.902 97 Q HN 0.628 nan 8.270 nan 0.000 0.421 98 Q N -0.243 119.549 119.800 -0.013 0.000 2.050 98 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 98 Q C 1.949 177.955 176.000 0.009 0.000 0.980 98 Q CA 1.319 57.119 55.803 -0.005 0.000 0.840 98 Q CB -0.163 28.566 28.738 -0.015 0.000 0.898 98 Q HN 0.376 nan 8.270 nan 0.000 0.424 99 L N 0.432 121.659 121.223 0.007 0.000 2.046 99 L HA -0.167 4.173 4.340 0.000 0.000 0.208 99 L C 2.008 178.894 176.870 0.027 0.000 1.077 99 L CA 1.474 56.322 54.840 0.013 0.000 0.747 99 L CB -0.444 41.615 42.059 -0.000 0.000 0.896 99 L HN 0.299 nan 8.230 nan 0.000 0.432 100 I N -0.414 120.171 120.570 0.026 0.000 2.286 100 I HA -0.222 3.948 4.170 0.000 0.000 0.245 100 I C 2.444 178.590 176.117 0.048 0.000 1.104 100 I CA 1.161 62.482 61.300 0.035 0.000 1.397 100 I CB -1.126 36.895 38.000 0.035 0.000 1.072 100 I HN 0.331 nan 8.210 nan 0.000 0.417 101 K N 0.587 121.013 120.400 0.044 0.000 2.009 101 K HA -0.245 4.075 4.320 0.000 0.000 0.210 101 K C 2.047 178.679 176.600 0.054 0.000 1.049 101 K CA 1.752 58.067 56.287 0.046 0.000 0.929 101 K CB -0.229 32.291 32.500 0.034 0.000 0.714 101 K HN 0.335 nan 8.250 nan 0.000 0.440 102 E N 0.358 120.588 120.200 0.049 0.000 2.058 102 E HA -0.204 4.147 4.350 0.000 0.000 0.194 102 E C 1.669 178.326 176.600 0.095 0.000 0.997 102 E CA 1.861 58.295 56.400 0.057 0.000 0.801 102 E CB 0.029 29.756 29.700 0.045 0.000 0.746 102 E HN 0.216 nan 8.360 nan 0.000 0.450 103 T N 0.728 115.346 114.554 0.106 0.000 2.708 103 T HA -0.106 4.244 4.350 0.000 0.000 0.266 103 T C 1.917 176.742 174.700 0.210 0.000 1.037 103 T CA 1.490 63.694 62.100 0.173 0.000 1.146 103 T CB -0.370 68.553 68.868 0.091 0.000 0.865 103 T HN 0.376 nan 8.240 nan 0.000 0.435 104 A N 1.429 124.322 122.820 0.121 0.000 1.902 104 A HA 0.166 4.486 4.320 0.000 0.000 0.217 104 A C 2.630 180.297 177.584 0.138 0.000 1.181 104 A CA 1.837 53.944 52.037 0.117 0.000 0.623 104 A CB -1.076 17.972 19.000 0.080 0.000 0.818 104 A HN 0.509 nan 8.150 nan 0.000 0.443 105 A N -0.424 122.460 122.820 0.108 0.000 1.898 105 A HA -0.115 4.205 4.320 0.000 0.000 0.216 105 A C 2.113 179.746 177.584 0.082 0.000 1.181 105 A CA 1.741 53.827 52.037 0.082 0.000 0.620 105 A CB -0.386 18.647 19.000 0.056 0.000 0.819 105 A HN 0.520 nan 8.150 nan 0.000 0.442 106 K N -1.580 118.880 120.400 0.099 0.000 2.057 106 K HA -0.143 4.177 4.320 0.000 0.000 0.207 106 K C 1.750 178.345 176.600 -0.008 0.000 1.049 106 K CA 1.720 58.028 56.287 0.035 0.000 0.931 106 K CB -0.317 32.200 32.500 0.029 0.000 0.714 106 K HN 0.602 nan 8.250 nan 0.000 0.440 107 Y N 0.957 121.272 120.300 0.025 0.000 2.373 107 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 107 Y C 1.812 177.724 175.900 0.021 0.000 1.129 107 Y CA 1.128 59.243 58.100 0.025 0.000 1.226 107 Y CB 0.160 38.639 38.460 0.031 0.000 1.000 107 Y HN -0.055 nan 8.280 nan 0.000 0.549 108 K N -0.433 120.052 120.400 0.141 0.000 2.365 108 K HA 0.017 4.338 4.320 0.000 0.000 0.197 108 K C 1.010 177.635 176.600 0.043 0.000 1.042 108 K CA 0.221 56.558 56.287 0.084 0.000 0.987 108 K CB 0.102 32.645 32.500 0.072 0.000 0.779 108 K HN -0.040 nan 8.250 nan 0.000 0.484 109 S N 1.546 117.262 115.700 0.025 0.000 2.552 109 S HA -0.027 4.443 4.470 0.000 0.000 0.289 109 S C -0.385 174.214 174.600 -0.003 0.000 1.304 109 S CA 0.115 58.318 58.200 0.006 0.000 1.063 109 S CB 0.310 63.506 63.200 -0.007 0.000 0.848 109 S HN 0.098 nan 8.310 nan 0.000 0.499 110 E N 2.444 122.644 120.200 0.000 0.000 2.359 110 E HA 0.316 4.666 4.350 0.000 0.000 0.266 110 E C -0.803 175.795 176.600 -0.004 0.000 0.920 110 E CA -0.909 55.489 56.400 -0.002 0.000 0.788 110 E CB 1.372 31.074 29.700 0.004 0.000 1.279 110 E HN 0.671 nan 8.360 nan 0.000 0.438 111 E N 1.528 121.725 120.200 -0.005 0.000 2.390 111 E HA 0.149 4.499 4.350 0.000 0.000 0.261 111 E C -2.162 174.437 176.600 -0.002 0.000 1.076 111 E CA -1.460 54.938 56.400 -0.005 0.000 0.905 111 E CB 0.087 29.783 29.700 -0.005 0.000 0.984 111 E HN 0.176 nan 8.360 nan 0.000 0.427 112 P HA -0.048 nan 4.420 nan 0.000 0.267 112 P C -0.817 176.484 177.300 0.000 0.000 1.201 112 P CA 0.194 63.294 63.100 0.000 0.000 0.775 112 P CB 0.444 32.144 31.700 -0.000 0.000 0.854 113 D N 0.101 120.502 120.400 0.001 0.000 2.357 113 D HA 0.475 5.115 4.640 0.000 0.000 0.242 113 D C 0.082 176.382 176.300 0.001 0.000 1.153 113 D CA 0.383 54.384 54.000 0.001 0.000 0.918 113 D CB 1.112 41.913 40.800 0.002 0.000 1.181 113 D HN 0.445 nan 8.370 nan 0.000 0.435 114 A N 0.000 122.820 122.820 0.001 0.000 2.254 114 A HA 0.000 4.320 4.320 0.000 0.000 0.244 114 A CA 0.000 52.037 52.037 0.000 0.000 0.836 114 A CB 0.000 19.000 19.000 0.000 0.000 0.831 114 A HN 0.000 nan 8.150 nan 0.000 0.486