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 3kg1_1_C DATA FIRST_RESID 10 DATA SEQUENCE DADEVTFVNR FTVHGAPAEF ESVFARTAAF FARQPGFVRH TLLRERDKDN DATA SEQUENCE SYVAIAVWTD HDAFRRALAQ PGFLPHATAL RALSTSEHGL FTARQTL 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.335 176.300 0.058 0.000 2.045 10 D CA 0.000 54.022 54.000 0.036 0.000 0.868 10 D CB 0.000 40.810 40.800 0.017 0.000 0.688 11 A N 0.181 123.028 122.820 0.044 0.000 2.238 11 A HA 0.146 4.474 4.320 0.013 0.000 0.208 11 A C 0.391 178.006 177.584 0.052 0.000 1.177 11 A CA 0.588 52.654 52.037 0.048 0.000 0.804 11 A CB -0.152 18.869 19.000 0.035 0.000 0.823 11 A HN 0.321 nan 8.150 nan 0.000 0.482 12 D N 0.925 121.355 120.400 0.049 0.000 2.399 12 D HA 0.126 4.774 4.640 0.013 0.000 0.241 12 D C 0.334 176.674 176.300 0.066 0.000 1.133 12 D CA 0.077 54.105 54.000 0.047 0.000 0.890 12 D CB 0.522 41.345 40.800 0.037 0.000 1.201 12 D HN 0.538 nan 8.370 nan 0.000 0.432 13 E N 0.782 121.016 120.200 0.057 0.000 2.415 13 E HA 0.137 4.494 4.350 0.013 0.000 0.263 13 E C -0.996 175.653 176.600 0.082 0.000 0.995 13 E CA -0.257 56.182 56.400 0.066 0.000 0.915 13 E CB 0.789 30.510 29.700 0.035 0.000 0.951 13 E HN 0.068 nan 8.360 nan 0.000 0.449 14 V N 4.427 124.411 119.914 0.117 0.000 2.483 14 V HA 0.366 4.493 4.120 0.013 0.000 0.295 14 V C -0.764 175.408 176.094 0.130 0.000 1.035 14 V CA -0.271 62.100 62.300 0.120 0.000 0.896 14 V CB 2.101 33.992 31.823 0.113 0.000 0.986 14 V HN 0.831 nan 8.190 nan 0.000 0.447 15 T N 7.813 122.451 114.554 0.141 0.000 2.842 15 T HA 0.371 4.728 4.350 0.013 0.000 0.308 15 T C -0.717 174.124 174.700 0.235 0.000 1.041 15 T CA -0.034 62.154 62.100 0.147 0.000 0.964 15 T CB 0.414 69.329 68.868 0.079 0.000 0.972 15 T HN 0.504 nan 8.240 nan 0.000 0.460 16 F N 4.970 124.923 119.950 0.006 0.000 2.438 16 F HA 0.545 5.084 4.527 0.021 0.000 0.356 16 F C -0.505 175.385 175.800 0.150 0.000 1.099 16 F CA -0.864 57.127 58.000 -0.017 0.000 1.185 16 F CB 0.516 39.342 39.000 -0.290 0.000 1.115 16 F HN 0.226 nan 8.300 nan 0.000 0.526 17 V N 6.348 126.122 119.914 -0.233 0.000 2.444 17 V HA 0.361 4.489 4.120 0.013 0.000 0.294 17 V C -0.759 175.093 176.094 -0.403 0.000 1.022 17 V CA -0.858 61.306 62.300 -0.226 0.000 0.850 17 V CB 1.581 33.313 31.823 -0.151 0.000 0.992 17 V HN 0.737 nan 8.190 nan 0.000 0.426 18 N N 4.051 122.562 118.700 -0.315 0.000 2.461 18 N HA 0.432 5.180 4.740 0.013 0.000 0.284 18 N C -0.713 174.682 175.510 -0.192 0.000 1.049 18 N CA -0.647 52.219 53.050 -0.307 0.000 0.889 18 N CB 1.937 40.274 38.487 -0.251 0.000 1.365 18 N HN 0.594 nan 8.380 nan 0.000 0.499 19 R N 2.722 123.094 120.500 -0.213 0.000 2.254 19 R HA 0.434 4.782 4.340 0.013 0.000 0.318 19 R C -0.635 175.563 176.300 -0.169 0.000 1.031 19 R CA -0.269 55.782 56.100 -0.081 0.000 0.905 19 R CB 0.850 31.131 30.300 -0.031 0.000 1.050 19 R HN 0.345 nan 8.270 nan 0.000 0.456 20 F N 0.323 120.367 119.950 0.157 0.000 2.495 20 F HA 0.323 4.857 4.527 0.012 0.000 0.327 20 F C 0.334 176.131 175.800 -0.006 0.000 1.103 20 F CA -0.755 57.312 58.000 0.112 0.000 0.949 20 F CB 2.420 41.510 39.000 0.149 0.000 1.142 20 F HN 0.304 nan 8.300 nan 0.000 0.457 21 T N 2.970 117.589 114.554 0.109 0.000 2.758 21 T HA 0.484 4.842 4.350 0.013 0.000 0.285 21 T C -0.446 174.016 174.700 -0.398 0.000 0.981 21 T CA -0.633 61.395 62.100 -0.120 0.000 0.965 21 T CB 1.136 69.941 68.868 -0.104 0.000 0.927 21 T HN 0.235 nan 8.240 nan 0.000 0.448 22 V N 4.706 124.356 119.914 -0.441 0.000 2.383 22 V HA 0.240 4.367 4.120 0.013 0.000 0.275 22 V C 0.723 176.554 176.094 -0.438 0.000 1.036 22 V CA -0.526 61.478 62.300 -0.493 0.000 0.889 22 V CB 0.650 32.126 31.823 -0.578 0.000 0.985 22 V HN 0.928 nan 8.190 nan 0.000 0.459 23 H N 2.934 121.993 119.070 -0.017 0.000 2.729 23 H HA 0.262 4.821 4.556 0.004 0.000 0.263 23 H C 1.306 176.646 175.328 0.020 0.000 0.961 23 H CA 0.786 56.842 56.048 0.013 0.000 1.217 23 H CB 0.941 30.720 29.762 0.028 0.000 1.447 23 H HN 0.721 nan 8.280 nan 0.000 0.496 24 G N 0.447 109.310 108.800 0.106 0.000 2.574 24 G HA2 0.448 4.416 3.960 0.013 0.000 0.248 24 G HA3 0.448 4.416 3.960 0.013 0.000 0.248 24 G C -0.397 174.540 174.900 0.061 0.000 1.422 24 G CA -0.024 45.127 45.100 0.084 0.000 1.051 24 G HN 0.318 nan 8.290 nan 0.000 0.560 25 A N 0.157 123.018 122.820 0.068 0.000 2.451 25 A HA 0.501 4.829 4.320 0.013 0.000 0.266 25 A C -1.061 176.579 177.584 0.093 0.000 1.119 25 A CA -0.776 51.303 52.037 0.069 0.000 0.786 25 A CB 0.468 19.505 19.000 0.062 0.000 1.061 25 A HN 0.313 nan 8.150 nan 0.000 0.503 26 P HA -0.201 nan 4.420 nan 0.000 0.216 26 P C 1.694 179.102 177.300 0.181 0.000 1.150 26 P CA 2.166 65.358 63.100 0.153 0.000 0.837 26 P CB 0.180 31.989 31.700 0.182 0.000 0.786 27 A N -0.196 122.700 122.820 0.127 0.000 1.902 27 A HA -0.242 4.086 4.320 0.013 0.000 0.217 27 A C 2.349 179.983 177.584 0.083 0.000 1.181 27 A CA 2.051 54.148 52.037 0.101 0.000 0.623 27 A CB -1.237 17.806 19.000 0.071 0.000 0.818 27 A HN 0.137 nan 8.150 nan 0.000 0.443 28 E N -1.006 119.243 120.200 0.082 0.000 2.107 28 E HA -0.096 4.262 4.350 0.013 0.000 0.191 28 E C 1.586 178.215 176.600 0.048 0.000 0.982 28 E CA 0.997 57.429 56.400 0.053 0.000 0.809 28 E CB -0.453 29.276 29.700 0.048 0.000 0.756 28 E HN 0.544 nan 8.360 nan 0.000 0.459 29 F N 1.669 121.580 119.950 -0.066 0.000 2.069 29 F HA -0.193 4.348 4.527 0.022 0.000 0.298 29 F C 1.925 177.660 175.800 -0.109 0.000 1.113 29 F CA 2.100 60.023 58.000 -0.129 0.000 1.214 29 F CB -0.190 38.677 39.000 -0.223 0.000 0.978 29 F HN 0.056 nan 8.300 nan 0.000 0.474 30 E N -0.558 119.616 120.200 -0.042 0.000 2.058 30 E HA -0.255 4.102 4.350 0.013 0.000 0.194 30 E C 2.401 178.955 176.600 -0.076 0.000 0.997 30 E CA 1.466 57.822 56.400 -0.073 0.000 0.801 30 E CB -0.504 29.249 29.700 0.088 0.000 0.746 30 E HN 0.429 nan 8.360 nan 0.000 0.450 31 S N 0.391 116.062 115.700 -0.048 0.000 2.348 31 S HA -0.146 4.331 4.470 0.013 0.000 0.221 31 S C 2.212 176.756 174.600 -0.094 0.000 1.033 31 S CA 1.184 59.357 58.200 -0.044 0.000 1.010 31 S CB -0.244 62.944 63.200 -0.021 0.000 0.891 31 S HN 0.087 nan 8.310 nan 0.000 0.442 32 V N 0.996 120.822 119.914 -0.146 0.000 2.282 32 V HA -0.172 3.955 4.120 0.013 0.000 0.249 32 V C 2.076 177.980 176.094 -0.317 0.000 1.057 32 V CA 2.313 64.487 62.300 -0.210 0.000 1.032 32 V CB -0.846 30.830 31.823 -0.246 0.000 0.645 32 V HN 0.584 nan 8.190 nan 0.000 0.447 33 F N 0.350 120.020 119.950 -0.466 0.000 2.171 33 F HA -0.198 4.335 4.527 0.010 0.000 0.300 33 F C 2.348 177.969 175.800 -0.299 0.000 1.090 33 F CA 1.372 59.102 58.000 -0.451 0.000 1.293 33 F CB -0.309 38.342 39.000 -0.582 0.000 1.013 33 F HN 0.119 nan 8.300 nan 0.000 0.486 34 A N 0.134 122.956 122.820 0.003 0.000 1.902 34 A HA -0.215 4.113 4.320 0.013 0.000 0.217 34 A C 2.212 179.732 177.584 -0.107 0.000 1.181 34 A CA 1.709 53.742 52.037 -0.008 0.000 0.623 34 A CB -0.660 18.343 19.000 0.006 0.000 0.818 34 A HN 0.348 nan 8.150 nan 0.000 0.443 35 R N -1.036 119.371 120.500 -0.155 0.000 2.073 35 R HA -0.094 4.253 4.340 0.013 0.000 0.234 35 R C 2.336 178.337 176.300 -0.499 0.000 1.134 35 R CA 1.883 57.855 56.100 -0.214 0.000 0.952 35 R CB -0.783 29.456 30.300 -0.102 0.000 0.850 35 R HN 0.540 nan 8.270 nan 0.000 0.433 36 T N 0.870 115.011 114.554 -0.688 0.000 2.720 36 T HA -0.175 4.182 4.350 0.013 0.000 0.268 36 T C 1.923 176.150 174.700 -0.788 0.000 1.037 36 T CA 1.483 63.010 62.100 -0.955 0.000 1.144 36 T CB -0.286 68.037 68.868 -0.909 0.000 0.864 36 T HN 0.397 nan 8.240 nan 0.000 0.444 37 A N 1.535 124.067 122.820 -0.481 0.000 1.877 37 A HA 0.110 4.438 4.320 0.013 0.000 0.216 37 A C 2.678 180.060 177.584 -0.337 0.000 1.186 37 A CA 1.927 53.711 52.037 -0.422 0.000 0.620 37 A CB -1.191 17.506 19.000 -0.504 0.000 0.822 37 A HN 0.516 nan 8.150 nan 0.000 0.443 38 A N -1.096 121.571 122.820 -0.254 0.000 1.940 38 A HA -0.089 4.239 4.320 0.013 0.000 0.219 38 A C 2.071 179.552 177.584 -0.171 0.000 1.176 38 A CA 1.694 53.625 52.037 -0.177 0.000 0.631 38 A CB -0.728 18.209 19.000 -0.105 0.000 0.814 38 A HN 0.834 nan 8.150 nan 0.000 0.446 39 F N -0.342 119.409 119.950 -0.331 0.000 2.113 39 F HA -0.110 4.424 4.527 0.011 0.000 0.297 39 F C 1.851 177.603 175.800 -0.080 0.000 1.103 39 F CA 1.505 59.384 58.000 -0.201 0.000 1.248 39 F CB -0.315 38.538 39.000 -0.244 0.000 0.999 39 F HN 0.180 nan 8.300 nan 0.000 0.475 40 F N 1.395 121.114 119.950 -0.385 0.000 2.154 40 F HA -0.194 4.339 4.527 0.010 0.000 0.301 40 F C 2.699 177.910 175.800 -0.983 0.000 1.087 40 F CA 0.831 58.527 58.000 -0.507 0.000 1.274 40 F CB -1.872 36.968 39.000 -0.266 0.000 1.009 40 F HN 0.147 nan 8.300 nan 0.000 0.485 41 A N 0.255 122.569 122.820 -0.844 0.000 2.019 41 A HA -0.172 4.156 4.320 0.013 0.000 0.219 41 A C 2.153 179.526 177.584 -0.353 0.000 1.164 41 A CA 1.156 52.705 52.037 -0.813 0.000 0.644 41 A CB -0.605 18.144 19.000 -0.419 0.000 0.805 41 A HN 0.419 nan 8.150 nan 0.000 0.449 42 R N -0.353 119.969 120.500 -0.297 0.000 2.310 42 R HA 0.092 4.440 4.340 0.013 0.000 0.202 42 R C -0.371 175.842 176.300 -0.145 0.000 0.933 42 R CA 0.063 56.059 56.100 -0.173 0.000 1.054 42 R CB 0.037 30.254 30.300 -0.138 0.000 0.985 42 R HN 0.451 nan 8.270 nan 0.000 0.489 43 Q N 1.558 121.271 119.800 -0.146 0.000 2.243 43 Q HA 0.316 4.664 4.340 0.013 0.000 0.252 43 Q C -2.362 173.723 176.000 0.142 0.000 0.909 43 Q CA -2.666 53.138 55.803 0.003 0.000 0.922 43 Q CB 0.853 29.650 28.738 0.098 0.000 1.215 43 Q HN -0.084 nan 8.270 nan 0.000 0.427 44 P HA 0.048 nan 4.420 nan 0.000 0.265 44 P C 0.598 178.038 177.300 0.233 0.000 1.193 44 P CA 0.822 64.001 63.100 0.132 0.000 0.765 44 P CB 0.388 32.137 31.700 0.082 0.000 0.823 45 G N 1.890 110.802 108.800 0.188 0.000 2.159 45 G HA2 -0.286 3.681 3.960 0.013 0.000 0.256 45 G HA3 -0.286 3.681 3.960 0.013 0.000 0.256 45 G C -0.019 174.994 174.900 0.188 0.000 0.977 45 G CA -0.473 44.756 45.100 0.214 0.000 0.652 45 G HN 0.538 nan 8.290 nan 0.000 0.531 46 F N 1.400 121.275 119.950 -0.125 0.000 2.506 46 F HA 0.509 5.043 4.527 0.011 0.000 0.371 46 F C 1.248 176.825 175.800 -0.372 0.000 1.078 46 F CA 0.332 57.962 58.000 -0.617 0.000 1.195 46 F CB 1.095 39.773 39.000 -0.537 0.000 1.099 46 F HN -0.091 nan 8.300 nan 0.000 0.548 47 V N 5.917 125.206 119.914 -1.042 0.000 2.502 47 V HA 0.187 4.315 4.120 0.013 0.000 0.234 47 V C 0.414 175.945 176.094 -0.939 0.000 1.072 47 V CA 1.100 62.972 62.300 -0.712 0.000 1.094 47 V CB -0.210 31.356 31.823 -0.428 0.000 0.761 47 V HN 0.810 nan 8.190 nan 0.000 0.489 48 R N 0.114 119.938 120.500 -1.128 0.000 2.733 48 R HA 0.586 4.934 4.340 0.013 0.000 0.272 48 R C -1.390 174.664 176.300 -0.409 0.000 1.029 48 R CA -0.695 54.989 56.100 -0.693 0.000 0.888 48 R CB 1.664 31.786 30.300 -0.296 0.000 1.251 48 R HN 0.420 nan 8.270 nan 0.000 0.464 49 H N -0.188 118.853 119.070 -0.049 0.000 2.947 49 H HA 0.502 5.065 4.556 0.012 0.000 0.354 49 H C -1.862 173.538 175.328 0.121 0.000 1.085 49 H CA -0.281 55.870 56.048 0.171 0.000 1.253 49 H CB 2.792 32.861 29.762 0.511 0.000 1.757 49 H HN 0.758 nan 8.280 nan 0.000 0.523 50 T N 5.217 119.423 114.554 -0.580 0.000 2.861 50 T HA 0.357 4.715 4.350 0.013 0.000 0.287 50 T C -1.206 173.169 174.700 -0.541 0.000 1.003 50 T CA -0.712 61.045 62.100 -0.572 0.000 0.977 50 T CB 1.413 70.144 68.868 -0.229 0.000 0.996 50 T HN 0.521 nan 8.240 nan 0.000 0.448 51 L N 3.962 124.935 121.223 -0.417 0.000 2.298 51 L HA 0.638 4.985 4.340 0.013 0.000 0.284 51 L C -1.329 175.521 176.870 -0.035 0.000 1.013 51 L CA -0.483 54.247 54.840 -0.184 0.000 0.824 51 L CB 0.415 42.349 42.059 -0.209 0.000 1.221 51 L HN 0.588 nan 8.230 nan 0.000 0.418 52 L N 4.983 126.218 121.223 0.021 0.000 2.331 52 L HA 0.657 5.005 4.340 0.013 0.000 0.275 52 L C -0.028 176.826 176.870 -0.027 0.000 1.022 52 L CA -0.732 54.106 54.840 -0.003 0.000 0.812 52 L CB 1.608 43.651 42.059 -0.027 0.000 1.257 52 L HN 0.566 nan 8.230 nan 0.000 0.435 53 R N 1.706 122.100 120.500 -0.175 0.000 2.621 53 R HA 0.294 4.642 4.340 0.013 0.000 0.292 53 R C -0.854 175.287 176.300 -0.265 0.000 0.969 53 R CA -0.684 55.143 56.100 -0.455 0.000 0.887 53 R CB 2.028 31.969 30.300 -0.598 0.000 1.180 53 R HN 0.666 nan 8.270 nan 0.000 0.450 54 E N 2.646 122.696 120.200 -0.250 0.000 2.392 54 E HA 0.027 4.385 4.350 0.013 0.000 0.264 54 E C -0.398 176.119 176.600 -0.138 0.000 1.024 54 E CA -0.065 56.246 56.400 -0.147 0.000 0.903 54 E CB 0.738 30.373 29.700 -0.110 0.000 0.963 54 E HN 0.298 nan 8.360 nan 0.000 0.432 55 R N 3.158 123.602 120.500 -0.094 0.000 2.442 55 R HA 0.006 4.354 4.340 0.013 0.000 0.291 55 R C -0.382 175.881 176.300 -0.063 0.000 1.069 55 R CA -0.037 56.018 56.100 -0.075 0.000 1.022 55 R CB 0.391 30.657 30.300 -0.055 0.000 0.976 55 R HN 0.701 nan 8.270 nan 0.000 0.443 56 D N 0.821 121.187 120.400 -0.057 0.000 3.059 56 D HA -0.172 4.475 4.640 0.013 0.000 0.220 56 D C -0.711 175.561 176.300 -0.046 0.000 1.169 56 D CA 1.460 55.434 54.000 -0.043 0.000 0.902 56 D CB -0.523 40.257 40.800 -0.032 0.000 1.116 56 D HN 0.527 nan 8.370 nan 0.000 0.417 57 K N 0.662 121.021 120.400 -0.068 0.000 2.345 57 K HA 0.188 4.516 4.320 0.013 0.000 0.255 57 K C 0.843 177.386 176.600 -0.096 0.000 0.934 57 K CA -0.653 55.592 56.287 -0.070 0.000 0.801 57 K CB 1.812 34.267 32.500 -0.075 0.000 1.137 57 K HN -0.112 nan 8.250 nan 0.000 0.424 58 D N 1.245 121.610 120.400 -0.059 0.000 2.349 58 D HA -0.100 4.547 4.640 0.013 0.000 0.215 58 D C 0.459 176.753 176.300 -0.010 0.000 1.016 58 D CA 0.617 54.594 54.000 -0.039 0.000 0.870 58 D CB 0.208 41.011 40.800 0.004 0.000 0.917 58 D HN 0.546 nan 8.370 nan 0.000 0.524 59 N N -0.462 118.217 118.700 -0.035 0.000 2.159 59 N HA 0.008 4.755 4.740 0.013 0.000 0.217 59 N C -0.621 174.897 175.510 0.012 0.000 1.223 59 N CA -0.413 52.637 53.050 0.001 0.000 0.896 59 N CB 0.398 38.852 38.487 -0.055 0.000 1.064 59 N HN -0.005 nan 8.380 nan 0.000 0.518 60 S N 0.189 115.853 115.700 -0.060 0.000 2.474 60 S HA 0.561 5.039 4.470 0.013 0.000 0.321 60 S C -1.706 172.850 174.600 -0.074 0.000 1.080 60 S CA -0.450 57.741 58.200 -0.016 0.000 1.106 60 S CB 0.204 63.377 63.200 -0.046 0.000 0.984 60 S HN 0.187 nan 8.310 nan 0.000 0.464 61 Y N 2.274 122.599 120.300 0.042 0.000 2.536 61 Y HA 0.658 5.213 4.550 0.008 0.000 0.347 61 Y C -0.318 175.709 175.900 0.212 0.000 1.000 61 Y CA -0.896 57.276 58.100 0.120 0.000 1.051 61 Y CB 2.205 40.766 38.460 0.168 0.000 1.259 61 Y HN 0.400 nan 8.280 nan 0.000 0.468 62 V N 1.990 122.090 119.914 0.310 0.000 2.531 62 V HA 0.820 4.948 4.120 0.013 0.000 0.301 62 V C -0.684 175.542 176.094 0.221 0.000 1.034 62 V CA -0.974 61.468 62.300 0.237 0.000 0.865 62 V CB 1.519 33.392 31.823 0.083 0.000 0.995 62 V HN 0.850 nan 8.190 nan 0.000 0.424 63 A N 5.972 128.971 122.820 0.299 0.000 2.318 63 A HA 0.916 5.244 4.320 0.013 0.000 0.324 63 A C -0.788 176.927 177.584 0.219 0.000 1.170 63 A CA -0.466 51.725 52.037 0.258 0.000 0.810 63 A CB 0.668 19.954 19.000 0.478 0.000 1.198 63 A HN 0.786 nan 8.150 nan 0.000 0.484 64 I N 2.222 122.888 120.570 0.159 0.000 2.410 64 I HA 0.554 4.731 4.170 0.013 0.000 0.286 64 I C 0.254 176.499 176.117 0.213 0.000 1.009 64 I CA -0.234 61.134 61.300 0.114 0.000 1.111 64 I CB 1.904 39.902 38.000 -0.005 0.000 1.262 64 I HN 0.691 nan 8.210 nan 0.000 0.443 65 A N 6.499 129.505 122.820 0.310 0.000 2.330 65 A HA 0.822 5.150 4.320 0.013 0.000 0.313 65 A C -0.832 176.812 177.584 0.100 0.000 1.124 65 A CA -0.526 51.700 52.037 0.314 0.000 0.774 65 A CB 1.428 20.824 19.000 0.660 0.000 1.198 65 A HN 0.412 nan 8.150 nan 0.000 0.465 66 V N 1.658 121.416 119.914 -0.261 0.000 2.483 66 V HA 0.582 4.709 4.120 0.013 0.000 0.295 66 V C -0.870 174.881 176.094 -0.572 0.000 1.035 66 V CA -0.319 61.827 62.300 -0.258 0.000 0.896 66 V CB 1.004 32.692 31.823 -0.225 0.000 0.986 66 V HN 0.916 nan 8.190 nan 0.000 0.447 67 W N 1.296 122.542 121.300 -0.090 0.000 2.936 67 W HA 0.496 5.162 4.660 0.010 0.000 0.338 67 W C 1.423 177.927 176.519 -0.024 0.000 1.121 67 W CA -0.435 56.885 57.345 -0.041 0.000 1.209 67 W CB 1.827 31.306 29.460 0.032 0.000 1.420 67 W HN 0.703 nan 8.180 nan 0.000 0.516 68 T N -2.516 112.161 114.554 0.204 0.000 2.833 68 T HA -0.099 4.259 4.350 0.013 0.000 0.269 68 T C 0.063 174.842 174.700 0.131 0.000 1.054 68 T CA 1.800 63.970 62.100 0.116 0.000 1.135 68 T CB -0.282 68.637 68.868 0.085 0.000 0.869 68 T HN 0.479 nan 8.240 nan 0.000 0.466 69 D N -1.312 119.195 120.400 0.179 0.000 2.665 69 D HA 0.174 4.822 4.640 0.013 0.000 0.287 69 D C 0.413 176.825 176.300 0.188 0.000 1.266 69 D CA -0.762 53.333 54.000 0.159 0.000 0.830 69 D CB 0.423 41.291 40.800 0.113 0.000 1.356 69 D HN 0.017 nan 8.370 nan 0.000 0.437 70 H N -0.089 119.026 119.070 0.074 0.000 2.352 70 H HA -0.087 4.476 4.556 0.012 0.000 0.299 70 H C 0.768 176.119 175.328 0.037 0.000 1.097 70 H CA 2.492 58.583 56.048 0.071 0.000 1.311 70 H CB 0.025 29.815 29.762 0.047 0.000 1.377 70 H HN 0.339 nan 8.280 nan 0.000 0.504 71 D N 0.096 120.429 120.400 -0.112 0.000 2.117 71 D HA -0.119 4.528 4.640 0.013 0.000 0.197 71 D C 2.240 178.419 176.300 -0.202 0.000 0.987 71 D CA 1.366 55.245 54.000 -0.201 0.000 0.829 71 D CB -0.601 40.154 40.800 -0.076 0.000 0.961 71 D HN 0.560 nan 8.370 nan 0.000 0.460 72 A N 0.563 123.330 122.820 -0.088 0.000 1.902 72 A HA -0.172 4.156 4.320 0.013 0.000 0.217 72 A C 2.079 179.459 177.584 -0.340 0.000 1.181 72 A CA 1.007 53.005 52.037 -0.066 0.000 0.623 72 A CB -0.919 18.175 19.000 0.157 0.000 0.818 72 A HN 0.248 nan 8.150 nan 0.000 0.443 73 F N 0.606 120.183 119.950 -0.622 0.000 2.075 73 F HA -0.141 4.393 4.527 0.012 0.000 0.297 73 F C 2.323 177.552 175.800 -0.952 0.000 1.113 73 F CA 1.937 59.184 58.000 -1.256 0.000 1.218 73 F CB -0.454 37.943 39.000 -1.004 0.000 0.984 73 F HN 0.105 nan 8.300 nan 0.000 0.472 74 R N -0.057 119.873 120.500 -0.950 0.000 2.105 74 R HA -0.136 4.212 4.340 0.013 0.000 0.239 74 R C 2.448 178.360 176.300 -0.646 0.000 1.135 74 R CA 1.668 57.250 56.100 -0.863 0.000 0.967 74 R CB -0.277 29.656 30.300 -0.611 0.000 0.861 74 R HN 0.313 nan 8.270 nan 0.000 0.442 75 R N -0.362 119.841 120.500 -0.495 0.000 2.148 75 R HA -0.009 4.338 4.340 0.013 0.000 0.223 75 R C 2.217 178.325 176.300 -0.319 0.000 1.088 75 R CA 0.957 56.866 56.100 -0.318 0.000 0.985 75 R CB -0.130 30.049 30.300 -0.202 0.000 0.880 75 R HN 0.191 nan 8.270 nan 0.000 0.451 76 A N 1.468 123.986 122.820 -0.503 0.000 1.858 76 A HA -0.141 4.186 4.320 0.013 0.000 0.216 76 A C 2.116 179.488 177.584 -0.353 0.000 1.190 76 A CA 1.135 52.922 52.037 -0.417 0.000 0.617 76 A CB -0.648 17.878 19.000 -0.790 0.000 0.827 76 A HN 0.183 nan 8.150 nan 0.000 0.443 77 L N -0.824 119.947 121.223 -0.752 0.000 2.187 77 L HA -0.202 4.145 4.340 0.013 0.000 0.213 77 L C 2.770 179.483 176.870 -0.261 0.000 1.100 77 L CA 0.973 55.353 54.840 -0.766 0.000 0.765 77 L CB -0.500 41.026 42.059 -0.887 0.000 0.904 77 L HN 0.469 nan 8.230 nan 0.000 0.437 78 A N -1.628 121.062 122.820 -0.216 0.000 2.208 78 A HA 0.007 4.335 4.320 0.013 0.000 0.209 78 A C 0.994 178.587 177.584 0.015 0.000 1.161 78 A CA 0.145 52.133 52.037 -0.083 0.000 0.782 78 A CB -0.077 18.847 19.000 -0.126 0.000 0.816 78 A HN 0.235 nan 8.150 nan 0.000 0.477 79 Q N -0.074 119.778 119.800 0.086 0.000 2.352 79 Q HA 0.179 4.526 4.340 0.013 0.000 0.260 79 Q C -1.691 174.392 176.000 0.138 0.000 0.976 79 Q CA -2.143 53.754 55.803 0.156 0.000 0.881 79 Q CB 0.400 29.338 28.738 0.332 0.000 1.235 79 Q HN 0.133 nan 8.270 nan 0.000 0.419 80 P HA -0.151 nan 4.420 nan 0.000 0.216 80 P C 1.020 178.301 177.300 -0.032 0.000 1.150 80 P CA 1.635 64.746 63.100 0.019 0.000 0.843 80 P CB 0.169 31.875 31.700 0.010 0.000 0.787 81 G N -1.637 107.162 108.800 -0.000 0.000 2.559 81 G HA2 -0.252 3.716 3.960 0.013 0.000 0.216 81 G HA3 -0.252 3.716 3.960 0.013 0.000 0.216 81 G C 1.227 175.829 174.900 -0.498 0.000 1.126 81 G CA -0.073 44.942 45.100 -0.141 0.000 0.778 81 G HN 0.175 nan 8.290 nan 0.000 0.543 82 F N 1.295 120.873 119.950 -0.620 0.000 2.234 82 F HA 0.102 4.635 4.527 0.010 0.000 0.299 82 F C 2.360 177.949 175.800 -0.352 0.000 1.087 82 F CA 0.510 58.133 58.000 -0.627 0.000 1.340 82 F CB -0.191 38.666 39.000 -0.239 0.000 1.031 82 F HN 0.052 nan 8.300 nan 0.000 0.500 83 L N 0.548 121.555 121.223 -0.360 0.000 2.021 83 L HA -0.240 4.107 4.340 0.013 0.000 0.215 83 L C -0.327 176.270 176.870 -0.455 0.000 1.074 83 L CA 1.826 56.440 54.840 -0.375 0.000 0.760 83 L CB -2.353 39.583 42.059 -0.205 0.000 0.889 83 L HN 0.137 nan 8.230 nan 0.000 0.433 84 P HA -0.125 nan 4.420 nan 0.000 0.219 84 P C 1.101 178.075 177.300 -0.543 0.000 1.150 84 P CA 1.515 64.321 63.100 -0.491 0.000 0.814 84 P CB -0.061 31.311 31.700 -0.547 0.000 0.787 85 H N -0.761 117.999 119.070 -0.517 0.000 2.403 85 H HA 0.107 4.670 4.556 0.012 0.000 0.298 85 H C 2.067 177.030 175.328 -0.609 0.000 1.059 85 H CA 1.019 56.737 56.048 -0.550 0.000 1.363 85 H CB -0.415 28.994 29.762 -0.588 0.000 1.410 85 H HN 0.042 nan 8.280 nan 0.000 0.528 86 A N 0.388 122.737 122.820 -0.785 0.000 1.902 86 A HA -0.184 4.144 4.320 0.013 0.000 0.217 86 A C 2.305 179.731 177.584 -0.264 0.000 1.181 86 A CA 2.000 53.694 52.037 -0.572 0.000 0.623 86 A CB -0.921 17.648 19.000 -0.717 0.000 0.818 86 A HN 0.363 nan 8.150 nan 0.000 0.443 87 T N 0.362 114.753 114.554 -0.272 0.000 2.708 87 T HA -0.055 4.302 4.350 0.013 0.000 0.266 87 T C 2.253 176.884 174.700 -0.115 0.000 1.037 87 T CA 1.726 63.729 62.100 -0.163 0.000 1.146 87 T CB -0.511 68.250 68.868 -0.178 0.000 0.865 87 T HN 0.607 nan 8.240 nan 0.000 0.435 88 A N 1.168 123.899 122.820 -0.149 0.000 1.883 88 A HA -0.030 4.298 4.320 0.013 0.000 0.217 88 A C 2.324 179.874 177.584 -0.056 0.000 1.186 88 A CA 1.371 53.346 52.037 -0.105 0.000 0.624 88 A CB -0.912 18.008 19.000 -0.133 0.000 0.822 88 A HN 0.477 nan 8.150 nan 0.000 0.444 89 L N -1.180 119.997 121.223 -0.076 0.000 2.093 89 L HA -0.142 4.205 4.340 0.013 0.000 0.208 89 L C 2.800 179.758 176.870 0.147 0.000 1.085 89 L CA 0.900 55.756 54.840 0.026 0.000 0.755 89 L CB -0.426 41.627 42.059 -0.010 0.000 0.904 89 L HN 0.264 nan 8.230 nan 0.000 0.435 90 R N 0.153 120.710 120.500 0.096 0.000 2.115 90 R HA -0.059 4.288 4.340 0.013 0.000 0.230 90 R C 2.228 178.593 176.300 0.108 0.000 1.111 90 R CA 1.297 57.471 56.100 0.123 0.000 0.976 90 R CB -0.730 29.614 30.300 0.073 0.000 0.870 90 R HN 0.340 nan 8.270 nan 0.000 0.445 91 A N 0.543 123.405 122.820 0.070 0.000 2.015 91 A HA -0.031 4.296 4.320 0.013 0.000 0.219 91 A C 2.142 179.787 177.584 0.102 0.000 1.163 91 A CA 0.920 52.995 52.037 0.065 0.000 0.646 91 A CB -0.184 18.833 19.000 0.029 0.000 0.806 91 A HN 0.192 nan 8.150 nan 0.000 0.448 92 L N -0.788 120.519 121.223 0.140 0.000 2.470 92 L HA 0.135 4.482 4.340 0.013 0.000 0.219 92 L C 0.813 177.798 176.870 0.191 0.000 1.071 92 L CA 0.628 55.569 54.840 0.167 0.000 0.850 92 L CB 0.191 42.377 42.059 0.213 0.000 1.040 92 L HN 0.466 nan 8.230 nan 0.000 0.475 93 S N -1.451 114.401 115.700 0.253 0.000 2.588 93 S HA 0.605 5.082 4.470 0.013 0.000 0.275 93 S C -0.326 174.487 174.600 0.356 0.000 1.130 93 S CA -0.658 57.707 58.200 0.275 0.000 0.855 93 S CB 1.907 65.315 63.200 0.345 0.000 1.116 93 S HN 0.083 nan 8.310 nan 0.000 0.472 94 T N -0.929 113.836 114.554 0.352 0.000 2.943 94 T HA 0.858 5.215 4.350 0.013 0.000 0.284 94 T C -0.064 174.769 174.700 0.222 0.000 1.015 94 T CA -0.423 61.848 62.100 0.284 0.000 1.042 94 T CB 1.171 70.214 68.868 0.292 0.000 1.055 94 T HN 1.734 nan 8.240 nan 0.000 0.500 95 S N 0.197 115.967 115.700 0.118 0.000 2.543 95 S HA 0.544 5.022 4.470 0.013 0.000 0.274 95 S C -1.916 172.662 174.600 -0.037 0.000 1.149 95 S CA -0.986 57.181 58.200 -0.055 0.000 0.866 95 S CB 1.721 64.770 63.200 -0.253 0.000 1.111 95 S HN 0.862 nan 8.310 nan 0.000 0.457 96 E N 1.230 121.368 120.200 -0.103 0.000 2.292 96 E HA 0.566 4.923 4.350 0.013 0.000 0.272 96 E C -1.261 175.282 176.600 -0.095 0.000 0.881 96 E CA -0.788 55.554 56.400 -0.096 0.000 0.754 96 E CB 1.841 31.496 29.700 -0.075 0.000 1.201 96 E HN 0.869 nan 8.360 nan 0.000 0.425 97 H N -0.331 118.726 119.070 -0.021 0.000 2.907 97 H HA 0.868 5.434 4.556 0.017 0.000 0.361 97 H C -0.539 174.805 175.328 0.027 0.000 1.194 97 H CA -1.058 54.948 56.048 -0.069 0.000 1.152 97 H CB 1.929 31.712 29.762 0.035 0.000 1.867 97 H HN 0.589 nan 8.280 nan 0.000 0.561 98 G N 0.010 108.970 108.800 0.266 0.000 2.690 98 G HA2 0.488 4.455 3.960 0.013 0.000 0.293 98 G HA3 0.488 4.455 3.960 0.013 0.000 0.293 98 G C -2.064 172.963 174.900 0.212 0.000 1.399 98 G CA -0.995 44.214 45.100 0.182 0.000 0.890 98 G HN 0.562 nan 8.290 nan 0.000 0.485 99 L N 0.593 121.787 121.223 -0.047 0.000 2.305 99 L HA 0.768 5.115 4.340 0.013 0.000 0.284 99 L C -1.117 175.607 176.870 -0.244 0.000 1.013 99 L CA -0.413 54.450 54.840 0.037 0.000 0.819 99 L CB 0.964 43.051 42.059 0.047 0.000 1.227 99 L HN 0.414 nan 8.230 nan 0.000 0.417 100 F N 0.825 120.797 119.950 0.036 0.000 2.618 100 F HA 0.723 5.253 4.527 0.006 0.000 0.332 100 F C 0.300 176.106 175.800 0.010 0.000 1.061 100 F CA -0.717 57.291 58.000 0.015 0.000 0.974 100 F CB 2.259 41.262 39.000 0.006 0.000 1.310 100 F HN 0.179 nan 8.300 nan 0.000 0.491 101 T N 0.975 115.660 114.554 0.218 0.000 2.848 101 T HA 0.657 5.015 4.350 0.013 0.000 0.285 101 T C -0.655 174.110 174.700 0.108 0.000 0.995 101 T CA -0.688 61.484 62.100 0.121 0.000 0.970 101 T CB 1.541 70.450 68.868 0.068 0.000 0.976 101 T HN 0.749 nan 8.240 nan 0.000 0.441 102 A N 2.990 125.849 122.820 0.066 0.000 2.409 102 A HA 0.436 4.764 4.320 0.013 0.000 0.267 102 A C 1.253 178.854 177.584 0.028 0.000 1.127 102 A CA -0.306 51.752 52.037 0.034 0.000 0.795 102 A CB 0.328 19.334 19.000 0.010 0.000 1.061 102 A HN 0.779 nan 8.150 nan 0.000 0.502 103 R N 0.661 121.175 120.500 0.023 0.000 2.142 103 R HA 0.164 4.511 4.340 0.013 0.000 0.204 103 R C -0.050 176.254 176.300 0.007 0.000 1.059 103 R CA 0.692 56.802 56.100 0.018 0.000 1.055 103 R CB 0.017 30.330 30.300 0.023 0.000 0.976 103 R HN 0.791 nan 8.270 nan 0.000 0.483 104 Q N 0.298 120.098 119.800 -0.000 0.000 2.484 104 Q HA 0.484 4.832 4.340 0.013 0.000 0.285 104 Q C -1.093 174.899 176.000 -0.013 0.000 1.097 104 Q CA -0.365 55.434 55.803 -0.006 0.000 0.802 104 Q CB 2.953 31.687 28.738 -0.007 0.000 1.444 104 Q HN -0.025 nan 8.270 nan 0.000 0.429 105 T N 0.883 115.428 114.554 -0.015 0.000 3.767 105 T HA 0.479 4.837 4.350 0.013 0.000 0.360 105 T C -0.545 174.144 174.700 -0.018 0.000 1.181 105 T CA -0.506 61.582 62.100 -0.020 0.000 1.110 105 T CB 0.684 69.539 68.868 -0.022 0.000 1.201 105 T HN 0.335 nan 8.240 nan 0.000 0.474 106 L N 0.000 121.211 121.223 -0.020 0.000 2.949 106 L HA 0.000 4.348 4.340 0.013 0.000 0.249 106 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 106 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 106 L HN 0.000 nan 8.230 nan 0.000 0.502