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 3i1r_1_R DATA FIRST_RESID 1 DATA SEQUENCE MYAVFQSGGK QHRVSEGQTV RLEKLDIATG ETVEFAEVLM IANGEEVKIG DATA SEQUENCE VPFVDGGVIK AEVVAHGRGE KVKIVKFRRR KHYRKQQGHR QWFTDVKITG DATA SEQUENCE ISA 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 0.000 176.345 176.300 0.075 0.000 1.140 1 M CA 0.000 55.301 55.300 0.002 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 Y N 1.530 121.845 120.300 0.025 0.000 2.638 2 Y HA 1.062 5.612 4.550 0.000 0.000 0.339 2 Y C -1.076 174.848 175.900 0.041 0.000 1.084 2 Y CA -0.798 57.322 58.100 0.034 0.000 1.068 2 Y CB 0.963 39.448 38.460 0.042 0.000 1.294 2 Y HN 0.960 nan 8.280 nan 0.000 0.480 3 A N 0.820 123.812 122.820 0.288 0.000 2.566 3 A HA 0.843 5.163 4.320 -0.000 0.000 0.292 3 A C -1.372 176.403 177.584 0.317 0.000 1.112 3 A CA -0.368 51.800 52.037 0.219 0.000 0.707 3 A CB 1.533 20.591 19.000 0.097 0.000 1.302 3 A HN 1.637 nan 8.150 nan 0.000 0.409 4 V N -0.881 119.210 119.914 0.296 0.000 2.680 4 V HA 0.994 5.114 4.120 -0.000 0.000 0.309 4 V C -0.778 175.542 176.094 0.376 0.000 1.052 4 V CA -0.810 61.673 62.300 0.305 0.000 0.908 4 V CB 0.899 32.842 31.823 0.201 0.000 1.001 4 V HN 1.683 nan 8.190 nan 0.000 0.431 5 F N 0.798 120.771 119.950 0.039 0.000 2.654 5 F HA 0.818 5.345 4.527 0.000 0.000 0.308 5 F C -0.869 174.936 175.800 0.009 0.000 1.108 5 F CA -1.289 56.704 58.000 -0.013 0.000 0.957 5 F CB 1.721 40.633 39.000 -0.146 0.000 1.309 5 F HN 0.699 nan 8.300 nan 0.000 0.446 6 Q N 1.209 120.976 119.800 -0.057 0.000 2.259 6 Q HA 0.593 4.933 4.340 -0.000 0.000 0.246 6 Q C 0.127 176.022 176.000 -0.174 0.000 0.920 6 Q CA 0.787 56.524 55.803 -0.110 0.000 0.895 6 Q CB 1.692 30.468 28.738 0.064 0.000 1.220 6 Q HN 0.974 nan 8.270 nan 0.000 0.439 7 S N 0.873 116.487 115.700 -0.143 0.000 3.324 7 S HA 0.162 4.632 4.470 -0.000 0.000 0.229 7 S C 1.113 175.739 174.600 0.043 0.000 1.043 7 S CA 0.427 58.597 58.200 -0.050 0.000 1.107 7 S CB -0.477 62.541 63.200 -0.303 0.000 1.057 7 S HN 0.691 nan 8.310 nan 0.000 0.418 8 G N -0.042 108.788 108.800 0.049 0.000 2.986 8 G HA2 0.472 4.432 3.960 -0.000 0.000 0.213 8 G HA3 0.472 4.432 3.960 -0.000 0.000 0.213 8 G C 1.116 176.046 174.900 0.050 0.000 1.156 8 G CA 0.259 45.401 45.100 0.070 0.000 0.763 8 G HN 1.662 nan 8.290 nan 0.000 0.547 9 G N -0.726 108.092 108.800 0.030 0.000 2.175 9 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.182 9 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.182 9 G C -0.030 174.859 174.900 -0.018 0.000 1.003 9 G CA 0.113 45.223 45.100 0.017 0.000 0.666 9 G HN 0.656 nan 8.290 nan 0.000 0.506 10 K N -0.037 120.336 120.400 -0.045 0.000 2.508 10 K HA 0.729 5.049 4.320 -0.000 0.000 0.260 10 K C -0.177 176.269 176.600 -0.256 0.000 0.949 10 K CA -0.720 55.475 56.287 -0.154 0.000 0.834 10 K CB 1.538 33.916 32.500 -0.202 0.000 1.365 10 K HN 0.251 nan 8.250 nan 0.000 0.437 11 Q N 0.626 120.204 119.800 -0.371 0.000 2.169 11 Q HA 0.568 4.908 4.340 -0.000 0.000 0.234 11 Q C -0.984 174.595 176.000 -0.701 0.000 0.980 11 Q CA -0.974 54.625 55.803 -0.339 0.000 0.941 11 Q CB 1.241 29.888 28.738 -0.151 0.000 1.199 11 Q HN 0.543 nan 8.270 nan 0.000 0.496 12 H N -0.817 118.069 119.070 -0.306 0.000 3.099 12 H HA 0.275 4.831 4.556 -0.000 0.000 0.342 12 H C -1.378 173.939 175.328 -0.018 0.000 1.054 12 H CA -0.692 55.245 56.048 -0.184 0.000 1.328 12 H CB 1.011 30.624 29.762 -0.248 0.000 1.876 12 H HN 0.407 nan 8.280 nan 0.000 0.495 13 R N 1.974 122.524 120.500 0.084 0.000 2.539 13 R HA 0.676 5.016 4.340 -0.000 0.000 0.275 13 R C -1.073 175.307 176.300 0.132 0.000 1.077 13 R CA -0.515 55.636 56.100 0.084 0.000 1.097 13 R CB 0.726 30.962 30.300 -0.106 0.000 1.018 13 R HN 0.444 nan 8.270 nan 0.000 0.483 14 V N 2.194 122.216 119.914 0.180 0.000 3.108 14 V HA 0.350 4.470 4.120 -0.000 0.000 0.287 14 V C -1.493 174.700 176.094 0.166 0.000 1.436 14 V CA -0.490 61.912 62.300 0.169 0.000 1.001 14 V CB 2.906 34.871 31.823 0.236 0.000 1.141 14 V HN 1.003 nan 8.190 nan 0.000 0.443 15 S N 2.292 118.063 115.700 0.118 0.000 2.634 15 S HA 0.568 5.038 4.470 -0.000 0.000 0.296 15 S C -0.984 173.653 174.600 0.062 0.000 1.104 15 S CA -0.813 57.450 58.200 0.105 0.000 0.920 15 S CB 1.837 65.101 63.200 0.107 0.000 1.111 15 S HN 0.963 nan 8.310 nan 0.000 0.493 16 E N -0.118 120.109 120.200 0.044 0.000 2.324 16 E HA 0.482 4.832 4.350 -0.000 0.000 0.271 16 E C 0.840 177.457 176.600 0.028 0.000 1.028 16 E CA -0.082 56.334 56.400 0.026 0.000 0.890 16 E CB 0.003 29.711 29.700 0.014 0.000 1.004 16 E HN 0.953 nan 8.360 nan 0.000 0.431 17 G N 2.759 111.575 108.800 0.027 0.000 2.201 17 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.212 17 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.212 17 G C 0.034 174.953 174.900 0.031 0.000 0.994 17 G CA 0.163 45.279 45.100 0.027 0.000 0.644 17 G HN 0.724 nan 8.290 nan 0.000 0.508 18 Q N 1.063 120.886 119.800 0.038 0.000 2.230 18 Q HA 0.645 4.985 4.340 -0.000 0.000 0.253 18 Q C -0.746 175.280 176.000 0.044 0.000 0.919 18 Q CA -0.097 55.730 55.803 0.041 0.000 0.908 18 Q CB 1.065 29.832 28.738 0.049 0.000 1.245 18 Q HN 0.158 nan 8.270 nan 0.000 0.437 19 T N 3.188 117.765 114.554 0.039 0.000 2.794 19 T HA 0.509 4.859 4.350 -0.000 0.000 0.280 19 T C -0.464 174.259 174.700 0.038 0.000 0.987 19 T CA -0.627 61.498 62.100 0.041 0.000 0.993 19 T CB 1.234 70.123 68.868 0.034 0.000 0.939 19 T HN 0.550 nan 8.240 nan 0.000 0.449 20 V N 1.473 121.413 119.914 0.043 0.000 3.040 20 V HA 0.741 4.861 4.120 -0.000 0.000 0.312 20 V C -0.658 175.445 176.094 0.016 0.000 1.115 20 V CA -1.522 60.793 62.300 0.026 0.000 0.998 20 V CB 2.099 33.925 31.823 0.005 0.000 1.042 20 V HN 0.819 nan 8.190 nan 0.000 0.433 21 R N 2.339 122.841 120.500 0.003 0.000 2.229 21 R HA 0.745 5.085 4.340 -0.000 0.000 0.328 21 R C -1.160 175.163 176.300 0.038 0.000 1.009 21 R CA -0.523 55.583 56.100 0.010 0.000 0.864 21 R CB 0.973 31.229 30.300 -0.075 0.000 1.085 21 R HN 0.866 nan 8.270 nan 0.000 0.453 22 L N 2.335 123.600 121.223 0.070 0.000 2.322 22 L HA 0.421 4.761 4.340 -0.000 0.000 0.269 22 L C 0.285 177.234 176.870 0.131 0.000 1.012 22 L CA -1.192 53.684 54.840 0.060 0.000 0.815 22 L CB 1.609 43.686 42.059 0.030 0.000 1.295 22 L HN 0.455 nan 8.230 nan 0.000 0.438 23 E N 1.697 121.972 120.200 0.125 0.000 2.481 23 E HA -0.055 4.295 4.350 -0.000 0.000 0.263 23 E C -0.218 176.455 176.600 0.121 0.000 0.992 23 E CA 0.194 56.679 56.400 0.141 0.000 0.938 23 E CB 0.517 30.285 29.700 0.115 0.000 0.933 23 E HN 0.328 nan 8.360 nan 0.000 0.453 24 K N 2.491 122.967 120.400 0.127 0.000 2.511 24 K HA -0.130 4.190 4.320 -0.000 0.000 0.277 24 K C -0.612 175.998 176.600 0.017 0.000 1.025 24 K CA 0.059 56.375 56.287 0.047 0.000 1.112 24 K CB 0.217 32.738 32.500 0.034 0.000 0.859 24 K HN 0.136 nan 8.250 nan 0.000 0.485 25 L N 4.084 125.294 121.223 -0.021 0.000 2.331 25 L HA 0.169 4.509 4.340 -0.000 0.000 0.275 25 L C 0.973 177.883 176.870 0.067 0.000 1.022 25 L CA 0.092 54.946 54.840 0.024 0.000 0.812 25 L CB 1.608 43.690 42.059 0.038 0.000 1.257 25 L HN 0.685 nan 8.230 nan 0.000 0.435 26 D N 1.138 121.565 120.400 0.046 0.000 2.347 26 D HA 0.030 4.670 4.640 -0.000 0.000 0.215 26 D C 0.740 177.070 176.300 0.050 0.000 0.976 26 D CA 0.431 54.451 54.000 0.033 0.000 0.884 26 D CB 0.335 41.128 40.800 -0.012 0.000 0.915 26 D HN 0.202 nan 8.370 nan 0.000 0.526 27 I N 1.922 122.532 120.570 0.067 0.000 2.845 27 I HA -0.069 4.101 4.170 -0.000 0.000 0.296 27 I C 1.417 177.591 176.117 0.096 0.000 1.216 27 I CA -0.408 60.925 61.300 0.054 0.000 1.438 27 I CB -0.652 37.369 38.000 0.035 0.000 1.342 27 I HN -0.168 nan 8.210 nan 0.000 0.577 28 A N 5.531 128.360 122.820 0.014 0.000 2.307 28 A HA 0.153 4.473 4.320 -0.000 0.000 0.271 28 A C 1.339 178.927 177.584 0.006 0.000 1.188 28 A CA 0.282 52.293 52.037 -0.043 0.000 0.810 28 A CB -0.270 18.700 19.000 -0.050 0.000 1.123 28 A HN 0.812 nan 8.150 nan 0.000 0.509 29 T N -0.473 114.045 114.554 -0.061 0.000 3.160 29 T HA 0.295 4.645 4.350 -0.000 0.000 0.257 29 T C 1.021 175.755 174.700 0.056 0.000 1.147 29 T CA 1.081 63.178 62.100 -0.004 0.000 1.064 29 T CB 0.049 68.883 68.868 -0.058 0.000 0.949 29 T HN 1.150 nan 8.240 nan 0.000 0.526 30 G N 0.219 109.041 108.800 0.037 0.000 4.517 30 G HA2 0.205 4.165 3.960 -0.000 0.000 0.258 30 G HA3 0.205 4.165 3.960 -0.000 0.000 0.258 30 G C 0.058 174.970 174.900 0.020 0.000 1.038 30 G CA -0.420 44.700 45.100 0.035 0.000 0.810 30 G HN 0.327 nan 8.290 nan 0.000 0.383 31 E N 0.410 120.618 120.200 0.015 0.000 3.638 31 E HA 0.469 4.819 4.350 -0.000 0.000 0.289 31 E C -0.375 176.217 176.600 -0.013 0.000 1.464 31 E CA 0.106 56.503 56.400 -0.005 0.000 1.396 31 E CB 0.457 30.149 29.700 -0.015 0.000 1.303 31 E HN 0.069 nan 8.360 nan 0.000 0.785 32 T N 0.811 115.342 114.554 -0.038 0.000 2.881 32 T HA 0.398 4.748 4.350 -0.000 0.000 0.290 32 T C -0.495 174.138 174.700 -0.112 0.000 1.000 32 T CA -0.781 61.283 62.100 -0.061 0.000 0.978 32 T CB 1.315 70.149 68.868 -0.056 0.000 0.997 32 T HN 0.355 nan 8.240 nan 0.000 0.443 33 V N 0.520 120.329 119.914 -0.175 0.000 2.850 33 V HA 0.783 4.903 4.120 -0.000 0.000 0.315 33 V C -0.540 175.309 176.094 -0.409 0.000 1.064 33 V CA -0.852 61.255 62.300 -0.323 0.000 0.979 33 V CB 1.932 33.467 31.823 -0.480 0.000 1.039 33 V HN 0.935 nan 8.190 nan 0.000 0.452 34 E N 2.194 122.115 120.200 -0.465 0.000 2.235 34 E HA 0.454 4.804 4.350 -0.000 0.000 0.252 34 E C -1.769 174.584 176.600 -0.412 0.000 0.886 34 E CA -0.601 55.585 56.400 -0.356 0.000 0.767 34 E CB 1.254 30.840 29.700 -0.191 0.000 1.205 34 E HN 0.703 nan 8.360 nan 0.000 0.421 35 F N 2.652 122.525 119.950 -0.128 0.000 2.423 35 F HA 0.270 4.797 4.527 -0.000 0.000 0.356 35 F C 1.056 176.776 175.800 -0.134 0.000 1.170 35 F CA -0.299 57.630 58.000 -0.120 0.000 1.163 35 F CB 1.002 39.863 39.000 -0.233 0.000 1.318 35 F HN 0.546 nan 8.300 nan 0.000 0.569 36 A N 2.276 125.100 122.820 0.007 0.000 2.302 36 A HA 0.201 4.521 4.320 -0.000 0.000 0.219 36 A C 0.303 177.813 177.584 -0.123 0.000 1.243 36 A CA -0.027 51.978 52.037 -0.053 0.000 0.856 36 A CB -0.645 18.319 19.000 -0.060 0.000 0.893 36 A HN 0.541 nan 8.150 nan 0.000 0.491 37 E N -0.065 120.021 120.200 -0.190 0.000 3.386 37 E HA 0.377 4.727 4.350 -0.000 0.000 0.236 37 E C -0.393 176.059 176.600 -0.247 0.000 1.227 37 E CA -0.714 55.380 56.400 -0.511 0.000 0.970 37 E CB -0.734 28.188 29.700 -1.297 0.000 1.343 37 E HN 0.292 nan 8.360 nan 0.000 0.397 38 V N 0.291 120.197 119.914 -0.014 0.000 2.834 38 V HA 0.415 4.535 4.120 -0.000 0.000 0.301 38 V C 0.474 176.702 176.094 0.223 0.000 1.066 38 V CA -0.571 61.803 62.300 0.123 0.000 1.052 38 V CB 0.775 32.650 31.823 0.086 0.000 1.021 38 V HN 0.617 nan 8.190 nan 0.000 0.480 39 L N 2.504 123.886 121.223 0.265 0.000 3.014 39 L HA 0.642 4.982 4.340 -0.000 0.000 0.263 39 L C 0.156 177.131 176.870 0.176 0.000 1.207 39 L CA 0.046 55.051 54.840 0.275 0.000 1.017 39 L CB -0.066 42.166 42.059 0.289 0.000 1.360 39 L HN 0.812 nan 8.230 nan 0.000 0.560 40 M N 1.495 121.187 119.600 0.153 0.000 2.525 40 M HA 0.436 4.915 4.480 -0.000 0.000 0.286 40 M C -2.472 173.874 176.300 0.076 0.000 1.019 40 M CA -0.223 55.144 55.300 0.113 0.000 0.865 40 M CB 2.214 34.902 32.600 0.145 0.000 1.851 40 M HN 0.107 nan 8.290 nan 0.000 0.544 41 I N 2.699 123.265 120.570 -0.007 0.000 2.769 41 I HA 0.931 5.101 4.170 -0.000 0.000 0.298 41 I C -0.638 175.345 176.117 -0.223 0.000 1.128 41 I CA -0.860 60.380 61.300 -0.101 0.000 1.031 41 I CB 2.251 40.215 38.000 -0.059 0.000 1.235 41 I HN 0.797 nan 8.210 nan 0.000 0.423 42 A N 3.803 126.362 122.820 -0.435 0.000 2.515 42 A HA 0.815 5.135 4.320 -0.000 0.000 0.296 42 A C -1.211 176.171 177.584 -0.338 0.000 1.094 42 A CA -0.429 51.310 52.037 -0.497 0.000 0.718 42 A CB 2.240 20.622 19.000 -1.029 0.000 1.307 42 A HN 0.926 nan 8.150 nan 0.000 0.408 43 N N -0.677 117.905 118.700 -0.196 0.000 3.451 43 N HA 0.344 5.084 4.740 -0.000 0.000 0.272 43 N C 1.175 176.652 175.510 -0.053 0.000 1.395 43 N CA -0.124 52.863 53.050 -0.106 0.000 0.818 43 N CB 0.316 38.760 38.487 -0.072 0.000 3.402 43 N HN 0.645 nan 8.380 nan 0.000 0.400 44 G N -0.413 108.369 108.800 -0.031 0.000 2.539 44 G HA2 0.068 4.028 3.960 -0.000 0.000 0.215 44 G HA3 0.068 4.028 3.960 -0.000 0.000 0.215 44 G C -0.129 174.762 174.900 -0.015 0.000 1.141 44 G CA 0.831 45.923 45.100 -0.012 0.000 0.806 44 G HN 0.269 nan 8.290 nan 0.000 0.533 45 E N 0.480 120.664 120.200 -0.027 0.000 2.265 45 E HA 0.226 4.576 4.350 -0.000 0.000 0.262 45 E C -0.824 175.752 176.600 -0.042 0.000 0.889 45 E CA -0.467 55.918 56.400 -0.025 0.000 0.789 45 E CB 2.185 31.876 29.700 -0.016 0.000 1.221 45 E HN 0.412 nan 8.360 nan 0.000 0.414 46 E N 1.736 121.910 120.200 -0.044 0.000 2.259 46 E HA 0.515 4.865 4.350 -0.000 0.000 0.257 46 E C -0.986 175.593 176.600 -0.034 0.000 0.998 46 E CA -0.900 55.461 56.400 -0.065 0.000 0.866 46 E CB 1.626 31.271 29.700 -0.091 0.000 1.220 46 E HN 0.090 nan 8.360 nan 0.000 0.415 47 V N 2.310 122.204 119.914 -0.032 0.000 2.380 47 V HA 0.232 4.352 4.120 -0.000 0.000 0.286 47 V C -0.917 175.186 176.094 0.015 0.000 1.015 47 V CA -0.942 61.355 62.300 -0.005 0.000 0.834 47 V CB 1.084 32.907 31.823 -0.001 0.000 1.009 47 V HN 0.595 nan 8.190 nan 0.000 0.428 48 K N 5.160 125.574 120.400 0.024 0.000 2.143 48 K HA 0.565 4.885 4.320 -0.000 0.000 0.272 48 K C -0.007 176.617 176.600 0.040 0.000 1.001 48 K CA -0.635 55.676 56.287 0.040 0.000 0.915 48 K CB 0.689 33.210 32.500 0.035 0.000 1.047 48 K HN 0.674 nan 8.250 nan 0.000 0.458 49 I N 0.380 120.982 120.570 0.053 0.000 2.691 49 I HA 0.064 4.234 4.170 -0.000 0.000 0.288 49 I C 1.007 177.134 176.117 0.017 0.000 1.143 49 I CA -0.027 61.302 61.300 0.048 0.000 1.364 49 I CB -0.272 37.763 38.000 0.059 0.000 1.435 49 I HN 0.800 nan 8.210 nan 0.000 0.551 50 G N 6.459 115.269 108.800 0.017 0.000 2.586 50 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.218 50 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.218 50 G C 0.864 175.757 174.900 -0.012 0.000 1.216 50 G CA 1.519 46.622 45.100 0.005 0.000 0.786 50 G HN 0.732 nan 8.290 nan 0.000 0.583 51 V N -2.041 117.863 119.914 -0.017 0.000 3.700 51 V HA 0.579 4.699 4.120 -0.000 0.000 0.277 51 V C -2.452 173.581 176.094 -0.102 0.000 1.067 51 V CA -2.117 60.151 62.300 -0.053 0.000 0.897 51 V CB 0.667 32.464 31.823 -0.043 0.000 1.231 51 V HN 0.130 nan 8.190 nan 0.000 0.425 52 P HA 0.504 nan 4.420 nan 0.000 0.282 52 P C -1.304 175.788 177.300 -0.347 0.000 1.249 52 P CA 0.039 62.874 63.100 -0.442 0.000 0.806 52 P CB 0.047 31.231 31.700 -0.859 0.000 0.984 53 F N -1.877 118.099 119.950 0.044 0.000 2.133 53 F HA -0.176 4.351 4.527 -0.000 0.000 0.502 53 F C 0.155 175.978 175.800 0.038 0.000 1.268 53 F CA -0.805 57.224 58.000 0.049 0.000 1.610 53 F CB -2.023 37.008 39.000 0.051 0.000 2.584 53 F HN 0.206 nan 8.300 nan 0.000 0.723 54 V N 4.620 124.676 119.914 0.238 0.000 2.498 54 V HA 0.381 4.500 4.120 -0.000 0.000 0.279 54 V C 1.210 177.367 176.094 0.104 0.000 1.048 54 V CA 0.077 62.455 62.300 0.131 0.000 0.967 54 V CB 1.294 33.172 31.823 0.091 0.000 0.988 54 V HN 0.964 nan 8.190 nan 0.000 0.473 55 D N 5.502 125.950 120.400 0.080 0.000 1.456 55 D HA -0.330 4.310 4.640 -0.000 0.000 0.624 55 D C 1.218 177.548 176.300 0.050 0.000 0.666 55 D CA 2.308 56.343 54.000 0.059 0.000 1.743 55 D CB -1.013 39.810 40.800 0.038 0.000 0.405 55 D HN 1.017 nan 8.370 nan 0.000 0.243 56 G N 0.492 109.312 108.800 0.033 0.000 3.523 56 G HA2 0.448 4.409 3.960 -0.000 0.000 0.270 56 G HA3 0.448 4.409 3.960 -0.000 0.000 0.270 56 G C 0.698 175.606 174.900 0.014 0.000 1.134 56 G CA 0.229 45.341 45.100 0.020 0.000 0.825 56 G HN 0.645 nan 8.290 nan 0.000 0.534 57 G N -0.150 108.666 108.800 0.026 0.000 2.305 57 G HA2 0.405 4.365 3.960 -0.000 0.000 0.243 57 G HA3 0.405 4.365 3.960 -0.000 0.000 0.243 57 G C -0.667 174.233 174.900 -0.000 0.000 1.288 57 G CA 0.271 45.383 45.100 0.020 0.000 0.901 57 G HN 0.864 nan 8.290 nan 0.000 0.516 58 V N 4.317 124.224 119.914 -0.012 0.000 2.852 58 V HA 0.573 4.693 4.120 -0.000 0.000 0.300 58 V C -0.915 175.157 176.094 -0.037 0.000 1.205 58 V CA -1.012 61.273 62.300 -0.025 0.000 0.940 58 V CB 1.679 33.484 31.823 -0.031 0.000 1.047 58 V HN 0.660 nan 8.190 nan 0.000 0.429 59 I N 6.444 126.988 120.570 -0.044 0.000 2.362 59 I HA 0.520 4.690 4.170 -0.000 0.000 0.289 59 I C -0.065 176.025 176.117 -0.046 0.000 0.994 59 I CA -0.664 60.592 61.300 -0.073 0.000 1.158 59 I CB 1.805 39.669 38.000 -0.227 0.000 1.315 59 I HN 0.537 nan 8.210 nan 0.000 0.451 60 K N 5.231 125.596 120.400 -0.058 0.000 2.138 60 K HA 0.886 5.206 4.320 -0.000 0.000 0.263 60 K C -0.792 175.783 176.600 -0.043 0.000 0.965 60 K CA -0.647 55.595 56.287 -0.075 0.000 0.868 60 K CB 2.418 34.881 32.500 -0.061 0.000 1.083 60 K HN 0.711 nan 8.250 nan 0.000 0.443 61 A N 1.951 124.738 122.820 -0.054 0.000 2.594 61 A HA 0.301 4.621 4.320 -0.000 0.000 0.296 61 A C -1.632 175.944 177.584 -0.014 0.000 1.061 61 A CA -0.970 51.069 52.037 0.003 0.000 0.689 61 A CB 1.152 20.211 19.000 0.098 0.000 1.280 61 A HN 0.834 nan 8.150 nan 0.000 0.406 62 E N 0.791 120.999 120.200 0.012 0.000 2.191 62 E HA 0.615 4.965 4.350 -0.000 0.000 0.274 62 E C -0.071 176.555 176.600 0.043 0.000 0.948 62 E CA -0.852 55.556 56.400 0.013 0.000 0.802 62 E CB 1.928 31.635 29.700 0.013 0.000 1.137 62 E HN 1.321 nan 8.360 nan 0.000 0.397 63 V N 1.456 121.402 119.914 0.052 0.000 2.775 63 V HA 0.406 4.526 4.120 -0.000 0.000 0.299 63 V C -0.316 175.838 176.094 0.100 0.000 1.062 63 V CA -0.367 61.984 62.300 0.086 0.000 1.063 63 V CB 1.278 33.174 31.823 0.121 0.000 0.994 63 V HN 0.611 nan 8.190 nan 0.000 0.483 64 V N 5.075 125.060 119.914 0.118 0.000 2.554 64 V HA 0.775 4.895 4.120 -0.000 0.000 0.258 64 V C 0.165 176.351 176.094 0.153 0.000 0.919 64 V CA 0.104 62.473 62.300 0.114 0.000 0.910 64 V CB -0.245 31.633 31.823 0.091 0.000 1.100 64 V HN 2.262 nan 8.190 nan 0.000 0.491 65 A N 1.897 124.835 122.820 0.195 0.000 2.434 65 A HA -0.080 4.240 4.320 -0.000 0.000 0.686 65 A C -0.218 177.537 177.584 0.285 0.000 0.138 65 A CA -0.200 51.973 52.037 0.226 0.000 0.027 65 A CB -1.314 17.797 19.000 0.185 0.000 3.973 65 A HN 0.790 nan 8.150 nan 0.000 0.548 66 H N 0.521 119.625 119.070 0.057 0.000 2.509 66 H HA 0.702 5.258 4.556 -0.000 0.000 0.359 66 H C 0.920 176.127 175.328 -0.202 0.000 1.253 66 H CA 0.228 56.247 56.048 -0.049 0.000 1.373 66 H CB 1.700 31.450 29.762 -0.021 0.000 1.555 66 H HN 1.571 nan 8.280 nan 0.000 0.586 67 G N 0.008 108.383 108.800 -0.708 0.000 2.430 67 G HA2 0.332 4.292 3.960 -0.000 0.000 0.300 67 G HA3 0.332 4.292 3.960 -0.000 0.000 0.300 67 G C -1.553 172.669 174.900 -1.129 0.000 1.330 67 G CA -0.922 43.687 45.100 -0.818 0.000 0.813 67 G HN 0.462 nan 8.290 nan 0.000 0.487 68 R N -0.399 119.850 120.500 -0.418 0.000 2.621 68 R HA 0.593 4.933 4.340 -0.000 0.000 0.292 68 R C 0.615 176.993 176.300 0.131 0.000 0.969 68 R CA -0.403 55.521 56.100 -0.293 0.000 0.887 68 R CB 2.173 32.039 30.300 -0.724 0.000 1.180 68 R HN 0.818 nan 8.270 nan 0.000 0.450 69 G N 1.249 110.148 108.800 0.165 0.000 2.590 69 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.276 69 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.276 69 G C -0.393 174.502 174.900 -0.008 0.000 1.337 69 G CA -0.452 44.698 45.100 0.083 0.000 1.030 69 G HN 0.531 nan 8.290 nan 0.000 0.534 70 E N -0.019 120.172 120.200 -0.015 0.000 2.313 70 E HA 0.138 4.488 4.350 -0.000 0.000 0.276 70 E C 0.196 176.778 176.600 -0.029 0.000 1.031 70 E CA -0.309 56.075 56.400 -0.026 0.000 0.857 70 E CB 1.185 30.873 29.700 -0.019 0.000 1.040 70 E HN 0.341 nan 8.360 nan 0.000 0.408 71 K N 1.793 122.168 120.400 -0.042 0.000 2.518 71 K HA 0.034 4.354 4.320 -0.000 0.000 0.276 71 K C -0.749 175.851 176.600 -0.000 0.000 0.974 71 K CA 0.087 56.353 56.287 -0.034 0.000 0.986 71 K CB 0.600 33.078 32.500 -0.037 0.000 0.901 71 K HN 0.267 nan 8.250 nan 0.000 0.497 72 V N 3.983 123.916 119.914 0.032 0.000 2.686 72 V HA 0.366 4.486 4.120 -0.000 0.000 0.306 72 V C -1.309 174.812 176.094 0.045 0.000 1.065 72 V CA -0.999 61.324 62.300 0.039 0.000 0.894 72 V CB 1.833 33.690 31.823 0.057 0.000 1.004 72 V HN 0.699 nan 8.190 nan 0.000 0.424 73 K N 5.004 125.417 120.400 0.023 0.000 2.298 73 K HA 0.488 4.808 4.320 -0.000 0.000 0.280 73 K C -0.826 175.785 176.600 0.018 0.000 1.032 73 K CA -0.110 56.187 56.287 0.016 0.000 0.958 73 K CB 1.386 33.886 32.500 0.000 0.000 0.978 73 K HN 0.632 nan 8.250 nan 0.000 0.472 74 I N 2.501 123.082 120.570 0.018 0.000 2.378 74 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 74 I C -0.476 175.647 176.117 0.010 0.000 0.992 74 I CA -0.655 60.653 61.300 0.013 0.000 1.154 74 I CB 1.847 39.854 38.000 0.012 0.000 1.315 74 I HN 0.127 nan 8.210 nan 0.000 0.448 75 V N 6.582 126.504 119.914 0.014 0.000 2.540 75 V HA 0.539 4.659 4.120 -0.000 0.000 0.302 75 V C -0.377 175.746 176.094 0.048 0.000 1.035 75 V CA -0.973 61.338 62.300 0.018 0.000 0.873 75 V CB 1.923 33.750 31.823 0.006 0.000 0.992 75 V HN 0.563 nan 8.190 nan 0.000 0.428 76 K N 4.703 125.134 120.400 0.053 0.000 2.426 76 K HA 0.638 4.958 4.320 -0.000 0.000 0.254 76 K C -1.547 175.137 176.600 0.140 0.000 0.936 76 K CA -0.455 55.893 56.287 0.101 0.000 0.801 76 K CB 2.713 35.271 32.500 0.096 0.000 1.139 76 K HN 0.592 nan 8.250 nan 0.000 0.424 77 F N 2.243 122.209 119.950 0.027 0.000 2.585 77 F HA 0.348 4.875 4.527 -0.000 0.000 0.319 77 F C -1.018 174.849 175.800 0.111 0.000 1.165 77 F CA -0.806 57.209 58.000 0.025 0.000 0.949 77 F CB 1.623 40.623 39.000 0.000 0.000 1.218 77 F HN 0.394 nan 8.300 nan 0.000 0.453 78 R N 5.999 126.370 120.500 -0.214 0.000 2.275 78 R HA 0.405 4.745 4.340 -0.000 0.000 0.326 78 R C -0.659 175.428 176.300 -0.355 0.000 0.973 78 R CA -0.762 55.262 56.100 -0.126 0.000 0.854 78 R CB 0.627 30.961 30.300 0.056 0.000 1.156 78 R HN 0.740 nan 8.270 nan 0.000 0.487 79 R N 3.385 123.739 120.500 -0.243 0.000 2.585 79 R HA 0.106 4.446 4.340 -0.000 0.000 0.275 79 R C -0.273 175.963 176.300 -0.107 0.000 1.018 79 R CA 0.069 56.061 56.100 -0.181 0.000 1.072 79 R CB 0.390 30.714 30.300 0.039 0.000 0.953 79 R HN 0.852 nan 8.270 nan 0.000 0.419 80 R N -0.093 120.359 120.500 -0.080 0.000 3.862 80 R HA -0.145 4.195 4.340 -0.000 0.000 0.470 80 R C 0.082 176.373 176.300 -0.016 0.000 0.879 80 R CA 1.692 57.778 56.100 -0.023 0.000 1.508 80 R CB -1.015 29.280 30.300 -0.009 0.000 2.170 80 R HN 0.576 nan 8.270 nan 0.000 0.496 81 K N 0.861 121.238 120.400 -0.039 0.000 2.437 81 K HA 0.084 4.404 4.320 -0.000 0.000 0.205 81 K C -0.098 176.563 176.600 0.101 0.000 1.026 81 K CA 0.050 56.342 56.287 0.009 0.000 1.153 81 K CB -0.216 32.268 32.500 -0.028 0.000 0.863 81 K HN 0.384 nan 8.250 nan 0.000 0.502 82 H N 0.118 119.154 119.070 -0.057 0.000 2.692 82 H HA -0.280 4.276 4.556 0.000 0.000 0.316 82 H C -1.544 173.810 175.328 0.044 0.000 1.176 82 H CA 0.683 56.720 56.048 -0.019 0.000 1.142 82 H CB -1.842 27.922 29.762 0.003 0.000 1.475 82 H HN 0.364 nan 8.280 nan 0.000 0.423 83 Y N 0.830 120.999 120.300 -0.219 0.000 2.399 83 Y HA 0.553 5.103 4.550 -0.000 0.000 0.327 83 Y C -1.408 174.371 175.900 -0.201 0.000 1.111 83 Y CA -0.408 57.566 58.100 -0.209 0.000 1.047 83 Y CB 1.050 39.428 38.460 -0.135 0.000 1.259 83 Y HN 0.516 nan 8.280 nan 0.000 0.434 84 R N 4.155 124.201 120.500 -0.755 0.000 2.604 84 R HA 0.659 4.999 4.340 -0.000 0.000 0.261 84 R C -2.246 173.729 176.300 -0.542 0.000 1.080 84 R CA -1.124 54.627 56.100 -0.582 0.000 0.917 84 R CB 1.913 32.205 30.300 -0.012 0.000 1.252 84 R HN 0.669 nan 8.270 nan 0.000 0.456 85 K N 1.853 122.006 120.400 -0.411 0.000 2.477 85 K HA 0.437 4.757 4.320 -0.000 0.000 0.255 85 K C -1.153 175.391 176.600 -0.094 0.000 0.952 85 K CA -1.071 55.089 56.287 -0.211 0.000 0.826 85 K CB 2.699 35.088 32.500 -0.186 0.000 1.331 85 K HN 0.564 nan 8.250 nan 0.000 0.437 86 Q N 0.977 120.743 119.800 -0.057 0.000 2.342 86 Q HA 0.307 4.647 4.340 -0.000 0.000 0.267 86 Q C -1.561 174.431 176.000 -0.014 0.000 1.038 86 Q CA -0.835 54.951 55.803 -0.027 0.000 0.832 86 Q CB 2.551 31.274 28.738 -0.026 0.000 1.323 86 Q HN 0.580 nan 8.270 nan 0.000 0.448 87 Q N 1.055 120.856 119.800 0.002 0.000 2.284 87 Q HA 0.606 4.946 4.340 -0.000 0.000 0.269 87 Q C -1.416 174.604 176.000 0.034 0.000 1.026 87 Q CA -0.663 55.151 55.803 0.017 0.000 0.831 87 Q CB 1.790 30.543 28.738 0.023 0.000 1.322 87 Q HN 0.813 nan 8.270 nan 0.000 0.419 88 G N 1.747 110.572 108.800 0.041 0.000 2.389 88 G HA2 0.543 4.503 3.960 -0.000 0.000 0.317 88 G HA3 0.543 4.503 3.960 -0.000 0.000 0.317 88 G C -1.384 173.583 174.900 0.112 0.000 1.137 88 G CA -0.101 45.032 45.100 0.054 0.000 0.870 88 G HN 0.761 nan 8.290 nan 0.000 0.496 89 H N -0.092 118.972 119.070 -0.010 0.000 3.046 89 H HA 0.585 5.141 4.556 -0.000 0.000 0.361 89 H C 0.523 175.839 175.328 -0.021 0.000 1.235 89 H CA -0.863 55.180 56.048 -0.008 0.000 1.146 89 H CB 1.773 31.539 29.762 0.007 0.000 1.859 89 H HN 0.403 nan 8.280 nan 0.000 0.548 90 R N 0.911 120.959 120.500 -0.754 0.000 2.411 90 R HA 0.155 4.495 4.340 -0.000 0.000 0.176 90 R C -0.703 175.361 176.300 -0.394 0.000 1.072 90 R CA 0.340 56.181 56.100 -0.432 0.000 1.132 90 R CB 0.434 30.513 30.300 -0.368 0.000 1.203 90 R HN 0.711 nan 8.270 nan 0.000 0.537 91 Q N -0.440 119.053 119.800 -0.511 0.000 2.710 91 Q HA -0.138 4.202 4.340 -0.000 0.000 0.178 91 Q C -1.764 174.245 176.000 0.016 0.000 1.358 91 Q CA 0.159 55.904 55.803 -0.098 0.000 0.379 91 Q CB -1.004 27.841 28.738 0.179 0.000 0.558 91 Q HN 0.237 nan 8.270 nan 0.000 0.321 92 W N 4.784 126.107 121.300 0.039 0.000 2.030 92 W HA 0.668 5.328 4.660 0.000 0.000 0.360 92 W C 0.528 177.112 176.519 0.108 0.000 1.370 92 W CA 0.929 58.262 57.345 -0.019 0.000 1.433 92 W CB 0.591 30.016 29.460 -0.059 0.000 1.204 92 W HN 0.638 nan 8.180 nan 0.000 0.649 93 F N -1.203 118.947 119.950 0.333 0.000 2.746 93 F HA 0.525 5.052 4.527 -0.000 0.000 0.311 93 F C -0.887 174.949 175.800 0.060 0.000 1.135 93 F CA -1.525 56.564 58.000 0.148 0.000 0.954 93 F CB 0.306 39.359 39.000 0.089 0.000 1.276 93 F HN 0.261 nan 8.300 nan 0.000 0.440 94 T N -0.729 113.932 114.554 0.178 0.000 2.887 94 T HA 0.714 5.064 4.350 -0.000 0.000 0.288 94 T C -1.553 173.245 174.700 0.164 0.000 1.021 94 T CA -0.542 61.515 62.100 -0.072 0.000 1.000 94 T CB 2.137 70.722 68.868 -0.473 0.000 1.034 94 T HN 0.626 nan 8.240 nan 0.000 0.467 95 D N 0.917 121.410 120.400 0.156 0.000 2.252 95 D HA 0.625 5.265 4.640 -0.000 0.000 0.245 95 D C -0.258 176.105 176.300 0.105 0.000 1.009 95 D CA -0.312 53.774 54.000 0.143 0.000 0.870 95 D CB 1.941 42.834 40.800 0.155 0.000 1.251 95 D HN 0.751 nan 8.370 nan 0.000 0.460 96 V N -0.636 119.341 119.914 0.105 0.000 2.962 96 V HA 0.531 4.651 4.120 -0.000 0.000 0.313 96 V C 0.468 176.616 176.094 0.091 0.000 1.099 96 V CA -0.791 61.577 62.300 0.112 0.000 0.971 96 V CB 2.457 34.388 31.823 0.180 0.000 1.028 96 V HN 0.491 nan 8.190 nan 0.000 0.430 97 K N 1.769 122.213 120.400 0.074 0.000 2.354 97 K HA 0.413 4.733 4.320 -0.000 0.000 0.194 97 K C -0.050 176.580 176.600 0.049 0.000 1.045 97 K CA -0.043 56.278 56.287 0.056 0.000 1.026 97 K CB 0.237 32.764 32.500 0.045 0.000 0.866 97 K HN 0.747 nan 8.250 nan 0.000 0.530 98 I N 2.431 123.032 120.570 0.051 0.000 7.989 98 I HA -0.227 3.943 4.170 -0.000 0.000 0.126 98 I C 0.591 176.717 176.117 0.015 0.000 1.847 98 I CA 0.958 62.276 61.300 0.029 0.000 2.041 98 I CB -1.480 36.535 38.000 0.026 0.000 3.747 98 I HN 0.401 nan 8.210 nan 0.000 0.170 99 T N 0.969 115.524 114.554 0.003 0.000 2.985 99 T HA 0.294 4.644 4.350 -0.000 0.000 0.254 99 T C 1.198 175.892 174.700 -0.010 0.000 1.021 99 T CA 0.644 62.743 62.100 -0.001 0.000 0.957 99 T CB 0.947 69.813 68.868 -0.004 0.000 1.047 99 T HN 0.718 nan 8.240 nan 0.000 0.511 100 G N 2.717 111.505 108.800 -0.021 0.000 2.908 100 G HA2 0.391 4.351 3.960 -0.000 0.000 0.188 100 G HA3 0.391 4.351 3.960 -0.000 0.000 0.188 100 G C 0.370 175.254 174.900 -0.027 0.000 1.903 100 G CA 0.099 45.182 45.100 -0.029 0.000 0.883 100 G HN 0.622 nan 8.290 nan 0.000 0.515 101 I N 0.609 121.156 120.570 -0.038 0.000 6.835 101 I HA -0.162 4.008 4.170 -0.000 0.000 0.126 101 I C -0.238 175.865 176.117 -0.024 0.000 1.824 101 I CA 0.140 61.421 61.300 -0.030 0.000 2.065 101 I CB -2.950 35.040 38.000 -0.017 0.000 3.539 101 I HN 0.079 nan 8.210 nan 0.000 0.178 102 S N 2.039 117.724 115.700 -0.025 0.000 2.416 102 S HA 0.635 5.105 4.470 -0.000 0.000 0.287 102 S C 1.138 175.728 174.600 -0.017 0.000 1.139 102 S CA -0.017 58.170 58.200 -0.020 0.000 1.058 102 S CB 1.486 64.674 63.200 -0.021 0.000 0.967 102 S HN 0.731 nan 8.310 nan 0.000 0.495 103 A N 0.000 122.810 122.820 -0.017 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 103 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486