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 3ivp_1_D DATA FIRST_RESID 2 DATA SEQUENCE RKKEDKYDFR ALGLAIKEAR KKQGLTREQV GAXIEIDPRY LTNIENKGQH DATA SEQUENCE PSLQVLYDLV SLLNVSVDEF FLPASSQVKS TKRRQLENKI DNFTDADLVI DATA SEQUENCE XESVADGIVK SKEV 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.307 176.300 0.012 0.000 0.893 2 R CA 0.000 56.110 56.100 0.017 0.000 0.921 2 R CB 0.000 30.319 30.300 0.032 0.000 0.687 3 K N 1.803 122.209 120.400 0.011 0.000 2.518 3 K HA -0.078 4.242 4.320 -0.000 0.000 0.276 3 K C 1.315 177.922 176.600 0.011 0.000 0.974 3 K CA 0.311 56.603 56.287 0.008 0.000 0.986 3 K CB 0.808 33.313 32.500 0.008 0.000 0.901 3 K HN 0.477 nan 8.250 nan 0.000 0.497 4 K N 2.627 123.031 120.400 0.006 0.000 2.127 4 K HA -0.300 4.020 4.320 -0.000 0.000 0.212 4 K C 1.747 178.355 176.600 0.015 0.000 1.050 4 K CA 2.416 58.707 56.287 0.007 0.000 0.929 4 K CB 0.003 32.504 32.500 0.002 0.000 0.715 4 K HN 0.715 nan 8.250 nan 0.000 0.457 5 E N -0.702 119.506 120.200 0.013 0.000 2.265 5 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 5 E C 0.574 177.188 176.600 0.023 0.000 0.996 5 E CA 1.471 57.880 56.400 0.015 0.000 0.832 5 E CB 0.076 29.782 29.700 0.011 0.000 0.756 5 E HN 0.313 nan 8.360 nan 0.000 0.491 6 D N 0.651 121.069 120.400 0.031 0.000 2.433 6 D HA 0.056 4.696 4.640 -0.000 0.000 0.211 6 D C -0.228 176.115 176.300 0.071 0.000 1.114 6 D CA -0.088 53.938 54.000 0.042 0.000 0.837 6 D CB 0.340 41.160 40.800 0.033 0.000 0.984 6 D HN 0.124 nan 8.370 nan 0.000 0.505 7 K N 1.227 121.671 120.400 0.073 0.000 2.412 7 K HA -0.055 4.265 4.320 -0.000 0.000 0.281 7 K C -0.337 176.372 176.600 0.182 0.000 1.027 7 K CA -0.401 55.960 56.287 0.124 0.000 0.989 7 K CB 0.433 32.976 32.500 0.073 0.000 0.935 7 K HN -0.145 nan 8.250 nan 0.000 0.475 8 Y N 4.020 124.418 120.300 0.163 0.000 2.632 8 Y HA -0.086 4.464 4.550 -0.000 0.000 0.329 8 Y C 0.095 176.140 175.900 0.242 0.000 1.174 8 Y CA 0.169 58.349 58.100 0.133 0.000 1.469 8 Y CB 0.443 38.913 38.460 0.017 0.000 1.242 8 Y HN 0.609 nan 8.280 nan 0.000 0.540 9 D N 6.278 126.357 120.400 -0.535 0.000 2.339 9 D HA -0.053 4.587 4.640 -0.000 0.000 0.241 9 D C -0.060 175.917 176.300 -0.540 0.000 1.183 9 D CA -0.092 53.697 54.000 -0.351 0.000 0.859 9 D CB 0.201 40.857 40.800 -0.241 0.000 1.067 9 D HN 0.707 nan 8.370 nan 0.000 0.484 10 F N 4.469 124.294 119.950 -0.209 0.000 2.765 10 F HA 0.180 4.707 4.527 0.000 0.000 0.302 10 F C 1.949 177.703 175.800 -0.077 0.000 1.111 10 F CA -0.123 57.847 58.000 -0.050 0.000 1.359 10 F CB 0.204 39.291 39.000 0.145 0.000 1.097 10 F HN 0.310 nan 8.300 nan 0.000 0.577 11 R N 0.104 120.555 120.500 -0.082 0.000 2.083 11 R HA -0.165 4.175 4.340 -0.000 0.000 0.237 11 R C 2.508 178.668 176.300 -0.234 0.000 1.137 11 R CA 1.452 57.495 56.100 -0.095 0.000 0.951 11 R CB -0.793 29.480 30.300 -0.045 0.000 0.851 11 R HN 0.348 nan 8.270 nan 0.000 0.434 12 A N 1.231 123.882 122.820 -0.282 0.000 1.883 12 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 12 A C 2.077 179.217 177.584 -0.740 0.000 1.186 12 A CA 1.225 53.065 52.037 -0.329 0.000 0.624 12 A CB -0.483 18.445 19.000 -0.120 0.000 0.822 12 A HN 0.240 nan 8.150 nan 0.000 0.444 13 L N 0.111 120.687 121.223 -1.079 0.000 2.109 13 L HA 0.063 4.403 4.340 -0.000 0.000 0.207 13 L C 2.345 178.666 176.870 -0.916 0.000 1.086 13 L CA 2.176 56.172 54.840 -1.407 0.000 0.760 13 L CB -1.225 40.033 42.059 -1.336 0.000 0.910 13 L HN 0.289 nan 8.230 nan 0.000 0.437 14 G N -0.366 107.961 108.800 -0.788 0.000 2.442 14 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.219 14 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.219 14 G C 1.572 176.373 174.900 -0.165 0.000 1.141 14 G CA 1.017 46.001 45.100 -0.194 0.000 0.763 14 G HN 0.410 nan 8.290 nan 0.000 0.554 15 L N 1.118 122.207 121.223 -0.223 0.000 2.072 15 L HA 0.269 4.609 4.340 -0.000 0.000 0.205 15 L C 3.064 179.848 176.870 -0.143 0.000 1.079 15 L CA 1.907 56.660 54.840 -0.145 0.000 0.752 15 L CB -0.634 41.353 42.059 -0.120 0.000 0.906 15 L HN 0.220 nan 8.230 nan 0.000 0.436 16 A N -0.271 122.407 122.820 -0.237 0.000 1.902 16 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 16 A C 2.256 179.776 177.584 -0.106 0.000 1.181 16 A CA 2.035 53.985 52.037 -0.145 0.000 0.623 16 A CB -0.852 18.039 19.000 -0.182 0.000 0.818 16 A HN 0.482 nan 8.150 nan 0.000 0.443 17 I N -0.498 119.984 120.570 -0.146 0.000 2.163 17 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 17 I C 2.566 178.651 176.117 -0.053 0.000 1.085 17 I CA 2.051 63.303 61.300 -0.080 0.000 1.347 17 I CB -0.250 37.716 38.000 -0.056 0.000 1.044 17 I HN 0.381 nan 8.210 nan 0.000 0.408 18 K N 1.120 121.488 120.400 -0.052 0.000 2.026 18 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 18 K C 1.990 178.573 176.600 -0.028 0.000 1.048 18 K CA 1.631 57.898 56.287 -0.034 0.000 0.929 18 K CB -0.040 32.442 32.500 -0.029 0.000 0.713 18 K HN 0.303 nan 8.250 nan 0.000 0.439 19 E N -0.197 119.985 120.200 -0.031 0.000 2.118 19 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 19 E C 1.892 178.482 176.600 -0.016 0.000 0.992 19 E CA 1.083 57.471 56.400 -0.020 0.000 0.804 19 E CB -0.086 29.605 29.700 -0.015 0.000 0.741 19 E HN 0.453 nan 8.360 nan 0.000 0.458 20 A N 1.271 124.078 122.820 -0.021 0.000 1.929 20 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 20 A C 2.070 179.642 177.584 -0.021 0.000 1.176 20 A CA 1.098 53.123 52.037 -0.020 0.000 0.628 20 A CB -0.326 18.660 19.000 -0.023 0.000 0.816 20 A HN 0.057 nan 8.150 nan 0.000 0.444 21 R N 0.036 120.522 120.500 -0.023 0.000 2.081 21 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 21 R C 1.981 178.273 176.300 -0.014 0.000 1.131 21 R CA 1.899 57.987 56.100 -0.020 0.000 0.960 21 R CB -0.179 30.109 30.300 -0.021 0.000 0.856 21 R HN 0.517 nan 8.270 nan 0.000 0.436 22 K N 0.018 120.410 120.400 -0.013 0.000 2.076 22 K HA -0.096 4.224 4.320 -0.000 0.000 0.204 22 K C 2.103 178.699 176.600 -0.007 0.000 1.051 22 K CA 0.966 57.248 56.287 -0.009 0.000 0.949 22 K CB -0.079 32.417 32.500 -0.008 0.000 0.726 22 K HN 0.062 nan 8.250 nan 0.000 0.443 23 K N 1.395 121.790 120.400 -0.008 0.000 2.209 23 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 23 K C 0.281 176.878 176.600 -0.006 0.000 1.048 23 K CA 1.226 57.509 56.287 -0.006 0.000 0.940 23 K CB 0.214 32.709 32.500 -0.008 0.000 0.729 23 K HN 0.144 nan 8.250 nan 0.000 0.451 24 Q N 0.290 120.085 119.800 -0.009 0.000 2.842 24 Q HA 0.216 4.556 4.340 -0.000 0.000 0.323 24 Q C -0.595 175.401 176.000 -0.007 0.000 1.111 24 Q CA -0.438 55.359 55.803 -0.009 0.000 1.047 24 Q CB 1.370 30.100 28.738 -0.014 0.000 1.280 24 Q HN 0.272 nan 8.270 nan 0.000 0.475 25 G N 2.344 111.142 108.800 -0.003 0.000 2.908 25 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.321 25 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.321 25 G C -0.438 174.460 174.900 -0.003 0.000 0.284 25 G CA 0.409 45.508 45.100 -0.002 0.000 1.221 25 G HN 0.349 nan 8.290 nan 0.000 0.228 26 L N 2.296 123.516 121.223 -0.005 0.000 2.464 26 L HA 0.494 4.834 4.340 -0.000 0.000 0.266 26 L C 0.457 177.325 176.870 -0.004 0.000 0.965 26 L CA -0.477 54.360 54.840 -0.005 0.000 0.833 26 L CB 2.136 44.189 42.059 -0.009 0.000 1.296 26 L HN 0.451 nan 8.230 nan 0.000 0.405 27 T N 2.617 117.170 114.554 -0.002 0.000 2.918 27 T HA 0.127 4.477 4.350 -0.000 0.000 0.302 27 T C 1.362 176.062 174.700 -0.000 0.000 1.045 27 T CA 0.172 62.272 62.100 -0.000 0.000 1.114 27 T CB 0.681 69.550 68.868 0.002 0.000 0.965 27 T HN 0.747 nan 8.240 nan 0.000 0.540 28 R N 1.757 122.258 120.500 0.001 0.000 2.105 28 R HA -0.102 4.238 4.340 -0.000 0.000 0.239 28 R C 2.043 178.348 176.300 0.007 0.000 1.135 28 R CA 1.708 57.809 56.100 0.002 0.000 0.967 28 R CB -0.016 30.287 30.300 0.004 0.000 0.861 28 R HN 0.700 nan 8.270 nan 0.000 0.442 29 E N 0.434 120.639 120.200 0.009 0.000 2.058 29 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 29 E C 1.874 178.481 176.600 0.011 0.000 0.997 29 E CA 1.409 57.816 56.400 0.012 0.000 0.801 29 E CB -0.169 29.537 29.700 0.010 0.000 0.746 29 E HN 0.565 nan 8.360 nan 0.000 0.450 30 Q N 0.118 119.922 119.800 0.007 0.000 2.354 30 Q HA 0.044 4.384 4.340 -0.000 0.000 0.203 30 Q C 2.316 178.318 176.000 0.003 0.000 0.933 30 Q CA 0.188 55.995 55.803 0.006 0.000 0.901 30 Q CB 0.454 29.194 28.738 0.003 0.000 1.007 30 Q HN 0.075 nan 8.270 nan 0.000 0.495 31 V N 0.608 120.522 119.914 0.000 0.000 2.343 31 V HA -0.202 3.918 4.120 -0.000 0.000 0.247 31 V C 2.262 178.358 176.094 0.003 0.000 1.051 31 V CA 2.089 64.386 62.300 -0.005 0.000 1.036 31 V CB -1.134 30.682 31.823 -0.012 0.000 0.654 31 V HN 0.485 nan 8.190 nan 0.000 0.451 32 G N -0.025 108.782 108.800 0.012 0.000 2.586 32 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.218 32 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.218 32 G C 0.995 175.912 174.900 0.028 0.000 1.216 32 G CA 0.980 46.096 45.100 0.028 0.000 0.786 32 G HN 0.727 nan 8.290 nan 0.000 0.583 36 E N 1.891 122.115 120.200 0.040 0.000 2.468 36 E HA -0.179 4.171 4.350 -0.000 0.000 0.264 36 E C -0.001 176.640 176.600 0.068 0.000 1.069 36 E CA 0.830 57.257 56.400 0.046 0.000 0.768 36 E CB -1.308 28.417 29.700 0.041 0.000 1.332 36 E HN 0.724 nan 8.360 nan 0.000 0.398 37 I N -3.538 117.084 120.570 0.086 0.000 3.002 37 I HA 0.583 4.753 4.170 -0.000 0.000 0.310 37 I C 0.045 176.238 176.117 0.126 0.000 1.087 37 I CA -1.309 60.079 61.300 0.147 0.000 1.017 37 I CB 1.695 39.843 38.000 0.247 0.000 1.226 37 I HN -0.228 nan 8.210 nan 0.000 0.443 38 D N 3.954 124.447 120.400 0.154 0.000 2.383 38 D HA 0.253 4.893 4.640 -0.000 0.000 0.252 38 D C -1.763 174.618 176.300 0.134 0.000 1.166 38 D CA -1.939 52.130 54.000 0.116 0.000 0.879 38 D CB 1.463 42.316 40.800 0.087 0.000 1.164 38 D HN 0.297 nan 8.370 nan 0.000 0.462 39 P HA -0.155 nan 4.420 nan 0.000 0.217 39 P C 1.061 178.401 177.300 0.066 0.000 1.151 39 P CA 1.328 64.462 63.100 0.057 0.000 0.849 39 P CB 0.224 31.946 31.700 0.037 0.000 0.787 40 R N -2.207 118.342 120.500 0.081 0.000 2.096 40 R HA -0.181 4.159 4.340 -0.000 0.000 0.235 40 R C 2.412 178.793 176.300 0.136 0.000 1.127 40 R CA 1.199 57.349 56.100 0.084 0.000 0.968 40 R CB -1.143 29.199 30.300 0.070 0.000 0.861 40 R HN 0.209 nan 8.270 nan 0.000 0.440 41 Y N 1.117 121.419 120.300 0.003 0.000 2.165 41 Y HA -0.199 4.351 4.550 0.000 0.000 0.286 41 Y C 1.879 177.782 175.900 0.005 0.000 1.155 41 Y CA 1.217 59.318 58.100 0.001 0.000 1.164 41 Y CB -0.547 37.912 38.460 -0.002 0.000 0.978 41 Y HN 0.017 nan 8.280 nan 0.000 0.513 42 L N -0.153 121.046 121.223 -0.039 0.000 2.083 42 L HA -0.169 4.171 4.340 -0.000 0.000 0.209 42 L C 2.183 179.021 176.870 -0.053 0.000 1.083 42 L CA 2.562 57.331 54.840 -0.118 0.000 0.752 42 L CB -1.197 40.827 42.059 -0.057 0.000 0.899 42 L HN 0.267 nan 8.230 nan 0.000 0.433 43 T N -0.176 114.378 114.554 0.000 0.000 2.684 43 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 43 T C 1.639 176.350 174.700 0.019 0.000 1.036 43 T CA 2.057 64.166 62.100 0.014 0.000 1.148 43 T CB -0.525 68.359 68.868 0.027 0.000 0.863 43 T HN 0.425 nan 8.240 nan 0.000 0.436 44 N N 0.710 119.430 118.700 0.032 0.000 2.270 44 N HA 0.133 4.873 4.740 -0.000 0.000 0.181 44 N C 1.750 177.278 175.510 0.031 0.000 1.016 44 N CA 0.513 53.590 53.050 0.044 0.000 0.870 44 N CB -0.358 38.175 38.487 0.078 0.000 0.979 44 N HN 0.338 nan 8.380 nan 0.000 0.431 45 I N 1.115 121.662 120.570 -0.038 0.000 2.127 45 I HA -0.265 3.905 4.170 -0.000 0.000 0.241 45 I C 1.962 178.152 176.117 0.122 0.000 1.075 45 I CA 1.430 62.706 61.300 -0.040 0.000 1.334 45 I CB -0.152 37.721 38.000 -0.212 0.000 1.040 45 I HN 0.212 nan 8.210 nan 0.000 0.405 46 E N 0.183 120.414 120.200 0.053 0.000 2.112 46 E HA -0.132 4.218 4.350 -0.000 0.000 0.190 46 E C 1.583 178.205 176.600 0.036 0.000 0.979 46 E CA 0.914 57.339 56.400 0.042 0.000 0.814 46 E CB 0.055 29.758 29.700 0.005 0.000 0.762 46 E HN 0.456 nan 8.360 nan 0.000 0.460 47 N N -0.142 118.580 118.700 0.038 0.000 2.463 47 N HA 0.046 4.786 4.740 -0.000 0.000 0.183 47 N C 0.896 176.429 175.510 0.040 0.000 1.064 47 N CA 0.609 53.676 53.050 0.028 0.000 0.879 47 N CB 0.472 38.971 38.487 0.020 0.000 1.148 47 N HN -0.018 nan 8.380 nan 0.000 0.451 48 K N -0.172 120.262 120.400 0.057 0.000 2.374 48 K HA 0.288 4.608 4.320 -0.000 0.000 0.202 48 K C 0.336 176.989 176.600 0.088 0.000 1.040 48 K CA 0.248 56.569 56.287 0.057 0.000 1.085 48 K CB 1.303 33.830 32.500 0.046 0.000 0.873 48 K HN 0.123 nan 8.250 nan 0.000 0.539 49 G N 2.444 111.332 108.800 0.146 0.000 2.153 49 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.252 49 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.252 49 G C -0.035 175.016 174.900 0.252 0.000 0.994 49 G CA 0.162 45.418 45.100 0.259 0.000 0.698 49 G HN 0.388 nan 8.290 nan 0.000 0.521 50 Q N 0.337 120.212 119.800 0.126 0.000 2.311 50 Q HA 0.112 4.452 4.340 -0.000 0.000 0.272 50 Q C 0.297 176.255 176.000 -0.070 0.000 1.012 50 Q CA -0.105 55.730 55.803 0.054 0.000 0.891 50 Q CB 0.197 28.965 28.738 0.051 0.000 1.201 50 Q HN 0.671 nan 8.270 nan 0.000 0.391 51 H N 5.125 124.057 119.070 -0.230 0.000 2.929 51 H HA 0.118 4.674 4.556 -0.000 0.000 0.317 51 H C -1.765 173.371 175.328 -0.320 0.000 1.031 51 H CA -1.570 54.226 56.048 -0.420 0.000 1.466 51 H CB 0.428 30.105 29.762 -0.142 0.000 1.482 51 H HN 0.490 nan 8.280 nan 0.000 0.561 52 P HA -0.018 nan 4.420 nan 0.000 0.274 52 P C -0.114 177.196 177.300 0.018 0.000 1.256 52 P CA -0.593 62.416 63.100 -0.151 0.000 0.795 52 P CB 0.949 32.491 31.700 -0.262 0.000 1.038 53 S N 0.385 116.163 115.700 0.130 0.000 2.587 53 S HA 0.014 4.484 4.470 -0.000 0.000 0.260 53 S C 1.478 176.125 174.600 0.077 0.000 1.353 53 S CA -0.504 57.757 58.200 0.102 0.000 0.995 53 S CB -0.286 62.982 63.200 0.114 0.000 0.912 53 S HN 0.505 nan 8.310 nan 0.000 0.568 54 L N 0.345 121.614 121.223 0.077 0.000 2.017 54 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 54 L C 2.940 179.876 176.870 0.111 0.000 1.073 54 L CA 2.075 56.966 54.840 0.085 0.000 0.745 54 L CB -0.642 41.456 42.059 0.066 0.000 0.894 54 L HN 0.941 nan 8.230 nan 0.000 0.432 55 Q N -0.380 119.482 119.800 0.103 0.000 2.045 55 Q HA -0.224 4.116 4.340 -0.000 0.000 0.206 55 Q C 1.967 178.067 176.000 0.165 0.000 0.991 55 Q CA 2.924 58.808 55.803 0.136 0.000 0.851 55 Q CB -0.697 28.102 28.738 0.102 0.000 0.911 55 Q HN 0.450 nan 8.270 nan 0.000 0.418 56 V N 0.435 120.421 119.914 0.121 0.000 2.343 56 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 56 V C 2.291 178.410 176.094 0.042 0.000 1.051 56 V CA 1.593 63.941 62.300 0.079 0.000 1.036 56 V CB -0.784 31.085 31.823 0.077 0.000 0.654 56 V HN 0.436 nan 8.190 nan 0.000 0.451 57 L N -0.380 120.878 121.223 0.058 0.000 1.994 57 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 57 L C 2.360 179.271 176.870 0.070 0.000 1.071 57 L CA 2.249 57.127 54.840 0.064 0.000 0.745 57 L CB -0.953 41.160 42.059 0.089 0.000 0.892 57 L HN 0.452 nan 8.230 nan 0.000 0.431 58 Y N 0.692 120.995 120.300 0.005 0.000 2.114 58 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 58 Y C 2.269 178.169 175.900 0.000 0.000 1.165 58 Y CA 2.285 60.384 58.100 -0.001 0.000 1.148 58 Y CB -0.600 37.862 38.460 0.004 0.000 0.972 58 Y HN 0.360 nan 8.280 nan 0.000 0.504 59 D N 0.073 120.409 120.400 -0.107 0.000 2.144 59 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 59 D C 2.331 178.523 176.300 -0.181 0.000 0.984 59 D CA 1.624 55.515 54.000 -0.182 0.000 0.834 59 D CB -0.392 40.402 40.800 -0.009 0.000 0.955 59 D HN 0.426 nan 8.370 nan 0.000 0.465 60 L N -0.082 121.073 121.223 -0.112 0.000 2.044 60 L HA -0.097 4.243 4.340 -0.000 0.000 0.205 60 L C 2.546 179.350 176.870 -0.110 0.000 1.075 60 L CA 0.532 55.319 54.840 -0.088 0.000 0.747 60 L CB -0.249 41.782 42.059 -0.047 0.000 0.903 60 L HN -0.081 nan 8.230 nan 0.000 0.435 61 V N -0.450 119.389 119.914 -0.125 0.000 2.453 61 V HA -0.201 3.918 4.120 -0.000 0.000 0.247 61 V C 2.631 178.632 176.094 -0.155 0.000 1.048 61 V CA 1.873 64.106 62.300 -0.111 0.000 1.049 61 V CB 0.114 31.893 31.823 -0.074 0.000 0.672 61 V HN 0.625 nan 8.190 nan 0.000 0.457 62 S N -0.303 115.224 115.700 -0.288 0.000 2.414 62 S HA -0.113 4.357 4.470 -0.000 0.000 0.227 62 S C 1.900 176.384 174.600 -0.194 0.000 1.022 62 S CA 1.289 59.314 58.200 -0.290 0.000 0.958 62 S CB -0.377 62.484 63.200 -0.564 0.000 0.797 62 S HN 0.408 nan 8.310 nan 0.000 0.493 63 L N 0.936 122.047 121.223 -0.187 0.000 2.056 63 L HA 0.286 4.626 4.340 -0.000 0.000 0.207 63 L C 1.911 178.733 176.870 -0.081 0.000 1.078 63 L CA 1.632 56.403 54.840 -0.115 0.000 0.749 63 L CB -0.376 41.624 42.059 -0.099 0.000 0.901 63 L HN 0.349 nan 8.230 nan 0.000 0.433 64 L N -0.821 120.354 121.223 -0.080 0.000 2.585 64 L HA 0.190 4.530 4.340 -0.000 0.000 0.226 64 L C 0.440 177.281 176.870 -0.050 0.000 1.113 64 L CA 0.006 54.812 54.840 -0.056 0.000 0.876 64 L CB -0.238 41.792 42.059 -0.049 0.000 1.072 64 L HN 0.362 nan 8.230 nan 0.000 0.468 65 N N 0.958 119.622 118.700 -0.059 0.000 2.681 65 N HA -0.159 4.581 4.740 -0.000 0.000 0.259 65 N C -1.148 174.344 175.510 -0.030 0.000 1.066 65 N CA 0.262 53.284 53.050 -0.047 0.000 0.717 65 N CB -0.888 37.574 38.487 -0.042 0.000 0.885 65 N HN 0.008 nan 8.380 nan 0.000 0.547 66 V N 0.757 120.655 119.914 -0.027 0.000 2.495 66 V HA 0.486 4.606 4.120 -0.000 0.000 0.298 66 V C 0.606 176.709 176.094 0.015 0.000 1.031 66 V CA -0.759 61.546 62.300 0.008 0.000 0.871 66 V CB 1.782 33.606 31.823 0.002 0.000 0.988 66 V HN 0.442 nan 8.190 nan 0.000 0.432 67 S N 3.396 119.121 115.700 0.042 0.000 2.481 67 S HA 0.246 4.716 4.470 -0.000 0.000 0.276 67 S C 0.883 175.506 174.600 0.039 0.000 1.247 67 S CA -0.481 57.718 58.200 -0.001 0.000 1.053 67 S CB 1.188 64.352 63.200 -0.060 0.000 0.925 67 S HN 0.463 nan 8.310 nan 0.000 0.491 68 V N 4.847 124.717 119.914 -0.073 0.000 2.346 68 V HA -0.053 4.067 4.120 -0.000 0.000 0.244 68 V C 2.043 177.992 176.094 -0.242 0.000 1.037 68 V CA 1.687 63.842 62.300 -0.241 0.000 1.029 68 V CB -0.760 30.783 31.823 -0.467 0.000 0.663 68 V HN 0.769 nan 8.190 nan 0.000 0.454 69 D N 0.199 120.507 120.400 -0.154 0.000 2.149 69 D HA -0.268 4.372 4.640 -0.000 0.000 0.194 69 D C 2.100 178.351 176.300 -0.081 0.000 1.001 69 D CA 1.833 55.793 54.000 -0.066 0.000 0.849 69 D CB -0.303 40.468 40.800 -0.049 0.000 0.939 69 D HN 0.655 nan 8.370 nan 0.000 0.449 70 E N -0.768 119.307 120.200 -0.209 0.000 2.171 70 E HA -0.205 4.145 4.350 -0.000 0.000 0.197 70 E C 1.227 177.482 176.600 -0.574 0.000 0.997 70 E CA 1.043 57.167 56.400 -0.461 0.000 0.810 70 E CB -0.123 29.152 29.700 -0.708 0.000 0.738 70 E HN 0.356 nan 8.360 nan 0.000 0.467 71 F N -1.905 118.069 119.950 0.040 0.000 2.720 71 F HA 0.189 4.716 4.527 -0.000 0.000 0.301 71 F C 1.218 177.288 175.800 0.450 0.000 1.103 71 F CA -0.435 57.669 58.000 0.174 0.000 1.291 71 F CB 0.417 39.489 39.000 0.119 0.000 1.086 71 F HN 0.005 nan 8.300 nan 0.000 0.592 72 F N -0.208 119.831 119.950 0.147 0.000 2.437 72 F HA 0.278 4.805 4.527 -0.000 0.000 0.288 72 F C 0.664 176.493 175.800 0.047 0.000 1.085 72 F CA 0.157 58.192 58.000 0.058 0.000 1.430 72 F CB -0.220 38.756 39.000 -0.040 0.000 1.120 72 F HN -0.309 nan 8.300 nan 0.000 0.556 73 L N 1.031 122.383 121.223 0.215 0.000 2.334 73 L HA 0.452 4.792 4.340 -0.000 0.000 0.272 73 L C -1.984 174.921 176.870 0.058 0.000 1.020 73 L CA -2.678 52.227 54.840 0.108 0.000 0.812 73 L CB 0.140 42.243 42.059 0.073 0.000 1.264 73 L HN -0.187 nan 8.230 nan 0.000 0.439 74 P HA 0.021 nan 4.420 nan 0.000 0.267 74 P C 0.349 177.647 177.300 -0.003 0.000 1.201 74 P CA -0.111 63.001 63.100 0.019 0.000 0.775 74 P CB 0.465 32.175 31.700 0.017 0.000 0.854 75 A N 2.544 125.355 122.820 -0.015 0.000 1.971 75 A HA -0.261 4.059 4.320 -0.000 0.000 0.222 75 A C 2.343 179.914 177.584 -0.022 0.000 1.182 75 A CA 2.502 54.522 52.037 -0.029 0.000 0.649 75 A CB -1.714 17.270 19.000 -0.026 0.000 0.818 75 A HN 0.601 nan 8.150 nan 0.000 0.458 76 S N -0.278 115.416 115.700 -0.011 0.000 2.451 76 S HA -0.216 4.254 4.470 -0.000 0.000 0.272 76 S C 1.245 175.839 174.600 -0.011 0.000 1.136 76 S CA 1.492 59.688 58.200 -0.007 0.000 1.209 76 S CB -0.697 62.503 63.200 -0.000 0.000 1.130 76 S HN 0.637 nan 8.310 nan 0.000 0.440 77 S N 2.337 118.030 115.700 -0.011 0.000 2.548 77 S HA 0.117 4.587 4.470 -0.000 0.000 0.277 77 S C 0.501 175.088 174.600 -0.022 0.000 1.315 77 S CA -0.554 57.639 58.200 -0.012 0.000 1.050 77 S CB 0.732 63.928 63.200 -0.007 0.000 0.918 77 S HN 0.439 nan 8.310 nan 0.000 0.497 78 Q N 2.483 122.271 119.800 -0.020 0.000 2.736 78 Q HA 0.082 4.422 4.340 -0.000 0.000 0.234 78 Q C -0.643 175.338 176.000 -0.031 0.000 1.354 78 Q CA 0.019 55.807 55.803 -0.025 0.000 0.891 78 Q CB -1.025 27.701 28.738 -0.019 0.000 1.665 78 Q HN 0.292 nan 8.270 nan 0.000 0.563 79 V N 2.272 122.161 119.914 -0.042 0.000 2.583 79 V HA 0.140 4.260 4.120 -0.000 0.000 0.287 79 V C 0.600 176.659 176.094 -0.058 0.000 1.051 79 V CA -0.491 61.776 62.300 -0.054 0.000 1.010 79 V CB 1.156 32.933 31.823 -0.077 0.000 0.988 79 V HN 0.548 nan 8.190 nan 0.000 0.478 80 K N 3.549 123.917 120.400 -0.053 0.000 2.338 80 K HA 0.223 4.543 4.320 -0.000 0.000 0.290 80 K C 0.641 177.200 176.600 -0.069 0.000 1.069 80 K CA -0.131 56.124 56.287 -0.053 0.000 0.941 80 K CB 0.418 32.892 32.500 -0.042 0.000 1.023 80 K HN 0.948 nan 8.250 nan 0.000 0.477 81 S N 2.446 118.099 115.700 -0.078 0.000 2.589 81 S HA 0.018 4.488 4.470 -0.000 0.000 0.265 81 S C 1.241 175.803 174.600 -0.063 0.000 1.342 81 S CA -0.407 57.735 58.200 -0.097 0.000 1.005 81 S CB 1.257 64.397 63.200 -0.099 0.000 0.909 81 S HN 0.589 nan 8.310 nan 0.000 0.555 82 T N 2.013 116.539 114.554 -0.047 0.000 2.622 82 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 82 T C 1.862 176.555 174.700 -0.012 0.000 1.047 82 T CA 1.429 63.530 62.100 0.001 0.000 1.159 82 T CB -0.412 68.501 68.868 0.074 0.000 0.863 82 T HN 0.564 nan 8.240 nan 0.000 0.422 83 K N 0.818 121.211 120.400 -0.013 0.000 2.059 83 K HA -0.125 4.195 4.320 -0.000 0.000 0.212 83 K C 2.472 179.053 176.600 -0.033 0.000 1.050 83 K CA 1.060 57.335 56.287 -0.019 0.000 0.927 83 K CB -0.332 32.157 32.500 -0.019 0.000 0.714 83 K HN 0.154 nan 8.250 nan 0.000 0.447 84 R N 1.167 121.644 120.500 -0.039 0.000 2.091 84 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 84 R C 2.278 178.549 176.300 -0.049 0.000 1.136 84 R CA 1.383 57.456 56.100 -0.045 0.000 0.959 84 R CB -0.111 30.161 30.300 -0.046 0.000 0.856 84 R HN 0.235 nan 8.270 nan 0.000 0.437 85 R N -0.212 120.262 120.500 -0.043 0.000 2.073 85 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 85 R C 2.426 178.697 176.300 -0.049 0.000 1.120 85 R CA 1.358 57.431 56.100 -0.044 0.000 0.967 85 R CB -0.156 30.122 30.300 -0.037 0.000 0.862 85 R HN 0.296 nan 8.270 nan 0.000 0.436 86 Q N 0.366 120.140 119.800 -0.044 0.000 2.119 86 Q HA -0.121 4.218 4.340 -0.000 0.000 0.201 86 Q C 2.029 177.988 176.000 -0.068 0.000 0.972 86 Q CA 0.979 56.753 55.803 -0.048 0.000 0.847 86 Q CB -0.045 28.672 28.738 -0.035 0.000 0.903 86 Q HN 0.148 nan 8.270 nan 0.000 0.433 87 L N 0.986 122.166 121.223 -0.072 0.000 2.083 87 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 87 L C 1.951 178.737 176.870 -0.140 0.000 1.083 87 L CA 1.870 56.649 54.840 -0.101 0.000 0.752 87 L CB -0.300 41.710 42.059 -0.082 0.000 0.899 87 L HN 0.172 nan 8.230 nan 0.000 0.433 88 E N -0.737 119.398 120.200 -0.108 0.000 2.077 88 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 88 E C 1.787 178.312 176.600 -0.124 0.000 0.989 88 E CA 1.242 57.575 56.400 -0.112 0.000 0.800 88 E CB 0.015 29.670 29.700 -0.075 0.000 0.746 88 E HN 0.533 nan 8.360 nan 0.000 0.452 89 N N 0.406 119.046 118.700 -0.101 0.000 2.331 89 N HA -0.091 4.649 4.740 -0.000 0.000 0.180 89 N C 1.330 176.772 175.510 -0.114 0.000 1.019 89 N CA 0.760 53.758 53.050 -0.088 0.000 0.881 89 N CB 0.043 38.494 38.487 -0.059 0.000 0.972 89 N HN 0.143 nan 8.380 nan 0.000 0.435 90 K N 0.724 121.029 120.400 -0.158 0.000 2.097 90 K HA -0.013 4.307 4.320 -0.000 0.000 0.205 90 K C 1.753 178.078 176.600 -0.459 0.000 1.050 90 K CA 0.910 57.073 56.287 -0.206 0.000 0.938 90 K CB -0.086 32.302 32.500 -0.187 0.000 0.718 90 K HN 0.344 nan 8.250 nan 0.000 0.442 91 I N -1.829 118.375 120.570 -0.609 0.000 3.812 91 I HA 0.047 4.216 4.170 -0.000 0.000 0.320 91 I C 0.764 176.666 176.117 -0.358 0.000 1.276 91 I CA 0.392 61.102 61.300 -0.984 0.000 1.164 91 I CB 0.090 37.627 38.000 -0.772 0.000 1.009 91 I HN -0.160 nan 8.210 nan 0.000 0.431 92 D N 2.535 122.827 120.400 -0.180 0.000 2.149 92 D HA -0.158 4.482 4.640 -0.000 0.000 0.198 92 D C 0.660 176.985 176.300 0.042 0.000 0.990 92 D CA 1.431 55.403 54.000 -0.047 0.000 0.839 92 D CB -0.204 40.574 40.800 -0.036 0.000 0.948 92 D HN 0.577 nan 8.370 nan 0.000 0.460 93 N N -0.595 118.176 118.700 0.117 0.000 2.671 93 N HA 0.118 4.858 4.740 -0.000 0.000 0.303 93 N C -0.973 174.763 175.510 0.378 0.000 1.351 93 N CA -0.304 52.860 53.050 0.190 0.000 0.991 93 N CB 0.300 38.869 38.487 0.136 0.000 1.307 93 N HN -0.101 nan 8.380 nan 0.000 0.512 94 F N 0.880 120.828 119.950 -0.003 0.000 2.482 94 F HA 0.301 4.828 4.527 -0.000 0.000 0.331 94 F C 1.241 177.040 175.800 -0.002 0.000 1.115 94 F CA -1.576 56.422 58.000 -0.003 0.000 0.955 94 F CB 0.985 39.983 39.000 -0.003 0.000 1.136 94 F HN -0.031 nan 8.300 nan 0.000 0.452 95 T N -0.995 113.609 114.554 0.084 0.000 2.701 95 T HA 0.092 4.442 4.350 -0.000 0.000 0.303 95 T C 0.807 175.547 174.700 0.066 0.000 1.030 95 T CA -0.341 61.789 62.100 0.049 0.000 1.010 95 T CB 0.599 69.465 68.868 -0.005 0.000 1.007 95 T HN 0.502 nan 8.240 nan 0.000 0.532 96 D N 0.754 121.180 120.400 0.044 0.000 2.178 96 D HA -0.002 4.638 4.640 -0.000 0.000 0.201 96 D C 2.287 178.605 176.300 0.031 0.000 0.980 96 D CA 1.396 55.421 54.000 0.041 0.000 0.842 96 D CB -0.621 40.194 40.800 0.026 0.000 0.948 96 D HN 0.680 nan 8.370 nan 0.000 0.472 97 A N 1.394 124.219 122.820 0.008 0.000 1.851 97 A HA -0.246 4.074 4.320 -0.000 0.000 0.216 97 A C 1.844 179.420 177.584 -0.014 0.000 1.195 97 A CA 1.855 53.887 52.037 -0.009 0.000 0.622 97 A CB -0.725 18.259 19.000 -0.027 0.000 0.831 97 A HN 0.038 nan 8.150 nan 0.000 0.444 98 D N 0.036 120.407 120.400 -0.048 0.000 2.157 98 D HA -0.190 4.450 4.640 -0.000 0.000 0.191 98 D C 1.896 178.253 176.300 0.094 0.000 1.004 98 D CA 1.477 55.425 54.000 -0.087 0.000 0.854 98 D CB -0.411 40.199 40.800 -0.317 0.000 0.936 98 D HN 0.464 nan 8.370 nan 0.000 0.446 99 L N 0.429 121.738 121.223 0.144 0.000 2.141 99 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 99 L C 2.569 179.491 176.870 0.086 0.000 1.094 99 L CA 0.286 55.218 54.840 0.153 0.000 0.763 99 L CB -0.157 41.973 42.059 0.118 0.000 0.908 99 L HN -0.068 nan 8.230 nan 0.000 0.437 100 V N 0.348 120.294 119.914 0.055 0.000 2.407 100 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 100 V C 1.623 177.737 176.094 0.035 0.000 1.055 100 V CA 1.084 63.404 62.300 0.034 0.000 1.049 100 V CB -0.283 31.551 31.823 0.019 0.000 0.662 100 V HN 0.200 nan 8.190 nan 0.000 0.455 104 S N 0.600 116.313 115.700 0.022 0.000 2.428 104 S HA -0.067 4.403 4.470 -0.000 0.000 0.230 104 S C 1.925 176.534 174.600 0.015 0.000 1.014 104 S CA 1.082 59.291 58.200 0.016 0.000 0.957 104 S CB 0.198 63.407 63.200 0.015 0.000 0.784 104 S HN 0.235 nan 8.310 nan 0.000 0.499 105 V N 1.776 121.702 119.914 0.020 0.000 2.453 105 V HA 0.085 4.205 4.120 -0.000 0.000 0.247 105 V C 2.691 178.792 176.094 0.011 0.000 1.048 105 V CA 1.710 64.020 62.300 0.017 0.000 1.049 105 V CB -1.109 30.727 31.823 0.022 0.000 0.672 105 V HN 0.605 nan 8.190 nan 0.000 0.457 106 A N -0.066 122.760 122.820 0.010 0.000 1.877 106 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 106 A C 1.977 179.563 177.584 0.003 0.000 1.186 106 A CA 2.001 54.041 52.037 0.004 0.000 0.620 106 A CB -0.860 18.142 19.000 0.003 0.000 0.822 106 A HN 0.623 nan 8.150 nan 0.000 0.443 107 D N -0.290 120.113 120.400 0.005 0.000 2.117 107 D HA -0.097 4.543 4.640 -0.000 0.000 0.197 107 D C 2.066 178.368 176.300 0.003 0.000 0.987 107 D CA 1.495 55.497 54.000 0.004 0.000 0.829 107 D CB -0.761 40.042 40.800 0.005 0.000 0.961 107 D HN 0.451 nan 8.370 nan 0.000 0.460 108 G N 0.953 109.756 108.800 0.005 0.000 2.418 108 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.217 108 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.217 108 G C 1.831 176.733 174.900 0.003 0.000 1.158 108 G CA 0.281 45.383 45.100 0.004 0.000 0.771 108 G HN 0.259 nan 8.290 nan 0.000 0.545 109 I N 0.210 120.782 120.570 0.003 0.000 2.226 109 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 109 I C 2.774 178.890 176.117 -0.001 0.000 1.100 109 I CA 0.503 61.803 61.300 0.001 0.000 1.374 109 I CB -0.186 37.814 38.000 -0.000 0.000 1.057 109 I HN 0.042 nan 8.210 nan 0.000 0.413 110 V N 0.870 120.783 119.914 -0.001 0.000 2.270 110 V HA -0.286 3.834 4.120 -0.000 0.000 0.245 110 V C 2.413 178.506 176.094 -0.001 0.000 1.043 110 V CA 1.861 64.160 62.300 -0.001 0.000 1.014 110 V CB -0.614 31.208 31.823 -0.001 0.000 0.645 110 V HN 0.376 nan 8.190 nan 0.000 0.447 111 K N -0.033 120.367 120.400 0.000 0.000 2.103 111 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 111 K C 2.465 179.065 176.600 0.000 0.000 1.048 111 K CA 1.685 57.973 56.287 0.000 0.000 0.930 111 K CB -0.431 32.069 32.500 0.001 0.000 0.716 111 K HN 0.421 nan 8.250 nan 0.000 0.444 112 S N 1.372 117.072 115.700 0.000 0.000 2.359 112 S HA -0.169 4.301 4.470 -0.000 0.000 0.224 112 S C 1.697 176.297 174.600 -0.001 0.000 1.035 112 S CA 1.460 59.660 58.200 0.000 0.000 1.018 112 S CB -0.043 63.157 63.200 0.000 0.000 0.876 112 S HN 0.211 nan 8.310 nan 0.000 0.448 113 K N 0.880 121.279 120.400 -0.001 0.000 2.442 113 K HA 0.028 4.348 4.320 -0.000 0.000 0.198 113 K C 0.663 177.262 176.600 -0.002 0.000 1.044 113 K CA 0.618 56.904 56.287 -0.002 0.000 0.948 113 K CB 0.029 32.527 32.500 -0.003 0.000 0.762 113 K HN 0.612 nan 8.250 nan 0.000 0.472 114 E N 0.091 120.290 120.200 -0.001 0.000 2.292 114 E HA 0.216 4.566 4.350 -0.000 0.000 0.258 114 E C 0.066 176.665 176.600 -0.001 0.000 1.115 114 E CA -0.663 55.736 56.400 -0.001 0.000 0.929 114 E CB 1.233 30.933 29.700 -0.001 0.000 1.161 114 E HN -0.199 nan 8.360 nan 0.000 0.453 115 V N 0.000 119.913 119.914 -0.001 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 115 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556