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 2w2u_1_B DATA FIRST_RESID 2 DATA SEQUENCE SAQVMLEEMA RKYAINAVKA DKEGNAEEAI TNYKKAIEVL AQLVSLYRDG DATA SEQUENCE STAAIYEQMI NEYKRRIEVL KELI 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 S HA 0.000 nan 4.470 nan 0.000 0.000 2 S C 0.000 174.626 174.600 0.044 0.000 0.000 2 S CA 0.000 58.217 58.200 0.029 0.000 0.000 2 S CB 0.000 63.208 63.200 0.014 0.000 0.000 3 A N 1.011 123.878 122.820 0.079 0.000 1.902 3 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 3 A C 2.118 179.777 177.584 0.125 0.000 1.181 3 A CA 2.017 54.117 52.037 0.105 0.000 0.623 3 A CB -1.158 17.925 19.000 0.138 0.000 0.818 3 A HN 0.920 nan 8.150 nan 0.000 0.443 4 Q N -0.372 119.501 119.800 0.121 0.000 2.030 4 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 4 Q C 1.982 177.991 176.000 0.014 0.000 0.986 4 Q CA 2.261 58.075 55.803 0.018 0.000 0.843 4 Q CB -0.238 28.286 28.738 -0.357 0.000 0.904 4 Q HN 0.398 nan 8.270 nan 0.000 0.420 5 V N 0.687 120.602 119.914 0.000 0.000 2.358 5 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 5 V C 2.338 178.443 176.094 0.018 0.000 1.047 5 V CA 1.824 64.129 62.300 0.008 0.000 1.035 5 V CB -0.485 31.337 31.823 -0.001 0.000 0.658 5 V HN 0.523 nan 8.190 nan 0.000 0.452 6 M N -0.815 118.798 119.600 0.022 0.000 2.132 6 M HA -0.140 4.340 4.480 -0.000 0.000 0.263 6 M C 2.115 178.427 176.300 0.020 0.000 1.065 6 M CA 1.896 57.206 55.300 0.017 0.000 1.122 6 M CB -0.153 32.459 32.600 0.020 0.000 1.365 6 M HN 0.290 nan 8.290 nan 0.000 0.411 7 L N -0.312 120.933 121.223 0.036 0.000 2.056 7 L HA -0.212 4.128 4.340 -0.000 0.000 0.207 7 L C 2.169 179.051 176.870 0.020 0.000 1.078 7 L CA 1.305 56.165 54.840 0.033 0.000 0.749 7 L CB -0.633 41.454 42.059 0.046 0.000 0.901 7 L HN 0.331 nan 8.230 nan 0.000 0.433 8 E N 0.051 120.265 120.200 0.025 0.000 2.085 8 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 8 E C 2.085 178.708 176.600 0.040 0.000 0.994 8 E CA 1.347 57.774 56.400 0.045 0.000 0.801 8 E CB -0.020 29.730 29.700 0.084 0.000 0.743 8 E HN 0.506 nan 8.360 nan 0.000 0.453 9 E N 0.093 120.303 120.200 0.018 0.000 2.106 9 E HA -0.164 4.186 4.350 -0.000 0.000 0.192 9 E C 2.091 178.667 176.600 -0.040 0.000 0.984 9 E CA 0.931 57.327 56.400 -0.007 0.000 0.806 9 E CB -0.009 29.681 29.700 -0.015 0.000 0.750 9 E HN 0.285 nan 8.360 nan 0.000 0.458 10 M N 0.362 119.940 119.600 -0.037 0.000 2.067 10 M HA -0.146 4.334 4.480 -0.000 0.000 0.260 10 M C 2.565 178.843 176.300 -0.038 0.000 1.069 10 M CA 1.542 56.791 55.300 -0.086 0.000 1.117 10 M CB -0.296 32.303 32.600 -0.002 0.000 1.334 10 M HN 0.110 nan 8.290 nan 0.000 0.407 11 A N 0.292 123.162 122.820 0.084 0.000 1.883 11 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 11 A C 2.193 179.850 177.584 0.121 0.000 1.186 11 A CA 1.986 54.120 52.037 0.162 0.000 0.624 11 A CB -0.812 18.260 19.000 0.119 0.000 0.822 11 A HN 0.456 nan 8.150 nan 0.000 0.444 12 R N -0.262 120.279 120.500 0.069 0.000 2.081 12 R HA -0.173 4.167 4.340 -0.000 0.000 0.235 12 R C 2.332 178.625 176.300 -0.011 0.000 1.131 12 R CA 1.922 58.054 56.100 0.053 0.000 0.960 12 R CB -0.256 30.071 30.300 0.045 0.000 0.856 12 R HN 0.589 nan 8.270 nan 0.000 0.436 13 K N -0.565 119.781 120.400 -0.090 0.000 2.032 13 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 13 K C 1.888 178.387 176.600 -0.169 0.000 1.048 13 K CA 1.769 57.953 56.287 -0.171 0.000 0.927 13 K CB -0.221 32.107 32.500 -0.287 0.000 0.712 13 K HN 0.161 nan 8.250 nan 0.000 0.441 14 Y N 0.493 120.748 120.300 -0.075 0.000 2.128 14 Y HA -0.186 4.364 4.550 -0.000 0.000 0.284 14 Y C 2.444 178.219 175.900 -0.208 0.000 1.154 14 Y CA 1.210 59.236 58.100 -0.123 0.000 1.149 14 Y CB -0.902 37.498 38.460 -0.101 0.000 0.976 14 Y HN 0.204 nan 8.280 nan 0.000 0.505 15 A N 0.191 122.991 122.820 -0.034 0.000 1.883 15 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 15 A C 2.320 179.806 177.584 -0.164 0.000 1.186 15 A CA 1.980 53.900 52.037 -0.194 0.000 0.624 15 A CB -1.177 17.807 19.000 -0.026 0.000 0.822 15 A HN 0.453 nan 8.150 nan 0.000 0.444 16 I N 0.077 120.603 120.570 -0.074 0.000 2.163 16 I HA -0.292 3.878 4.170 -0.000 0.000 0.243 16 I C 2.175 178.231 176.117 -0.101 0.000 1.085 16 I CA 1.361 62.624 61.300 -0.062 0.000 1.347 16 I CB -0.425 37.552 38.000 -0.038 0.000 1.044 16 I HN 0.307 nan 8.210 nan 0.000 0.408 17 N N 0.959 119.592 118.700 -0.111 0.000 2.120 17 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 17 N C 1.873 177.263 175.510 -0.199 0.000 1.024 17 N CA 1.598 54.580 53.050 -0.114 0.000 0.852 17 N CB -0.443 38.005 38.487 -0.065 0.000 1.003 17 N HN 0.380 nan 8.380 nan 0.000 0.424 18 A N 0.691 123.299 122.820 -0.353 0.000 1.858 18 A HA -0.098 4.222 4.320 -0.000 0.000 0.216 18 A C 2.515 179.736 177.584 -0.606 0.000 1.190 18 A CA 1.541 53.146 52.037 -0.720 0.000 0.617 18 A CB -0.884 17.253 19.000 -1.438 0.000 0.827 18 A HN 0.105 nan 8.150 nan 0.000 0.443 19 V N 0.275 119.960 119.914 -0.381 0.000 2.343 19 V HA -0.269 3.851 4.120 -0.000 0.000 0.247 19 V C 2.537 178.598 176.094 -0.055 0.000 1.051 19 V CA 2.399 64.641 62.300 -0.097 0.000 1.036 19 V CB -0.694 31.141 31.823 0.021 0.000 0.654 19 V HN 0.691 nan 8.190 nan 0.000 0.451 20 K N 0.408 120.762 120.400 -0.076 0.000 2.009 20 K HA -0.211 4.108 4.320 -0.000 0.000 0.210 20 K C 2.219 178.794 176.600 -0.042 0.000 1.049 20 K CA 1.780 58.039 56.287 -0.046 0.000 0.929 20 K CB -0.413 32.058 32.500 -0.048 0.000 0.714 20 K HN 0.406 nan 8.250 nan 0.000 0.440 21 A N 1.430 124.208 122.820 -0.071 0.000 1.933 21 A HA -0.225 4.095 4.320 -0.000 0.000 0.218 21 A C 1.946 179.517 177.584 -0.022 0.000 1.175 21 A CA 2.039 54.045 52.037 -0.052 0.000 0.628 21 A CB -0.769 18.186 19.000 -0.075 0.000 0.814 21 A HN 0.562 nan 8.150 nan 0.000 0.444 22 D N -0.093 120.296 120.400 -0.018 0.000 2.092 22 D HA -0.166 4.474 4.640 -0.000 0.000 0.193 22 D C 1.856 178.186 176.300 0.050 0.000 0.994 22 D CA 1.593 55.629 54.000 0.060 0.000 0.828 22 D CB -0.189 40.700 40.800 0.149 0.000 0.963 22 D HN 0.489 nan 8.370 nan 0.000 0.450 23 K N 0.066 120.488 120.400 0.035 0.000 2.148 23 K HA -0.074 4.246 4.320 -0.000 0.000 0.204 23 K C 2.104 178.716 176.600 0.019 0.000 1.050 23 K CA 0.729 57.034 56.287 0.030 0.000 0.942 23 K CB 0.001 32.516 32.500 0.026 0.000 0.724 23 K HN 0.288 nan 8.250 nan 0.000 0.446 24 E N -0.333 119.873 120.200 0.010 0.000 2.418 24 E HA -0.050 4.300 4.350 -0.000 0.000 0.197 24 E C 0.773 177.379 176.600 0.010 0.000 1.026 24 E CA 0.412 56.816 56.400 0.006 0.000 0.862 24 E CB 0.192 29.891 29.700 -0.003 0.000 0.799 24 E HN 0.501 nan 8.360 nan 0.000 0.518 25 G N 2.395 111.204 108.800 0.016 0.000 2.132 25 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.234 25 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.234 25 G C -0.029 174.881 174.900 0.017 0.000 0.989 25 G CA 0.266 45.377 45.100 0.019 0.000 0.676 25 G HN 0.320 nan 8.290 nan 0.000 0.522 26 N N 0.245 118.953 118.700 0.013 0.000 2.678 26 N HA 0.662 5.402 4.740 -0.000 0.000 0.231 26 N C 1.467 176.988 175.510 0.018 0.000 1.038 26 N CA 0.803 53.860 53.050 0.010 0.000 0.932 26 N CB 0.788 39.275 38.487 0.000 0.000 1.176 26 N HN 0.467 nan 8.380 nan 0.000 0.511 27 A N 2.701 125.538 122.820 0.028 0.000 1.908 27 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 27 A C 1.964 179.573 177.584 0.041 0.000 1.181 27 A CA 1.669 53.732 52.037 0.044 0.000 0.627 27 A CB -0.610 18.413 19.000 0.038 0.000 0.818 27 A HN 0.715 nan 8.150 nan 0.000 0.445 28 E N -0.008 120.206 120.200 0.023 0.000 2.047 28 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 28 E C 1.879 178.483 176.600 0.006 0.000 0.987 28 E CA 1.785 58.194 56.400 0.016 0.000 0.799 28 E CB -0.259 29.446 29.700 0.008 0.000 0.752 28 E HN 0.513 nan 8.360 nan 0.000 0.449 29 E N -0.406 119.790 120.200 -0.006 0.000 2.216 29 E HA 0.095 4.445 4.350 -0.000 0.000 0.192 29 E C 1.699 178.264 176.600 -0.059 0.000 0.988 29 E CA 0.987 57.371 56.400 -0.026 0.000 0.834 29 E CB -0.341 29.344 29.700 -0.026 0.000 0.772 29 E HN 0.336 nan 8.360 nan 0.000 0.479 30 A N 0.575 123.366 122.820 -0.048 0.000 1.865 30 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 30 A C 2.246 179.817 177.584 -0.022 0.000 1.191 30 A CA 1.617 53.590 52.037 -0.106 0.000 0.623 30 A CB -0.780 18.240 19.000 0.033 0.000 0.826 30 A HN 0.308 nan 8.150 nan 0.000 0.444 31 I N -0.415 120.229 120.570 0.123 0.000 2.163 31 I HA -0.249 3.921 4.170 -0.000 0.000 0.243 31 I C 2.636 178.795 176.117 0.069 0.000 1.085 31 I CA 1.793 63.194 61.300 0.168 0.000 1.347 31 I CB -0.716 37.343 38.000 0.099 0.000 1.044 31 I HN 0.277 nan 8.210 nan 0.000 0.408 32 T N 0.680 115.234 114.554 0.000 0.000 2.665 32 T HA -0.185 4.165 4.350 -0.000 0.000 0.268 32 T C 1.753 176.393 174.700 -0.100 0.000 1.035 32 T CA 1.631 63.704 62.100 -0.045 0.000 1.151 32 T CB -0.345 68.497 68.868 -0.043 0.000 0.862 32 T HN 0.341 nan 8.240 nan 0.000 0.438 33 N N -0.014 118.614 118.700 -0.120 0.000 2.216 33 N HA -0.046 4.693 4.740 -0.000 0.000 0.183 33 N C 1.727 177.112 175.510 -0.207 0.000 1.017 33 N CA 0.949 53.900 53.050 -0.165 0.000 0.861 33 N CB -0.284 38.106 38.487 -0.161 0.000 0.986 33 N HN 0.402 nan 8.380 nan 0.000 0.428 34 Y N 1.929 122.134 120.300 -0.159 0.000 2.181 34 Y HA -0.088 4.462 4.550 0.000 0.000 0.288 34 Y C 2.363 178.176 175.900 -0.146 0.000 1.146 34 Y CA 1.099 59.065 58.100 -0.222 0.000 1.164 34 Y CB -0.213 38.164 38.460 -0.139 0.000 0.982 34 Y HN -0.014 nan 8.280 nan 0.000 0.515 35 K N -0.106 120.321 120.400 0.044 0.000 2.097 35 K HA -0.149 4.171 4.320 -0.000 0.000 0.206 35 K C 2.020 178.554 176.600 -0.110 0.000 1.049 35 K CA 1.104 57.383 56.287 -0.014 0.000 0.933 35 K CB -0.055 32.431 32.500 -0.024 0.000 0.717 35 K HN 0.173 nan 8.250 nan 0.000 0.442 36 K N 0.599 120.841 120.400 -0.263 0.000 2.057 36 K HA -0.079 4.241 4.320 -0.000 0.000 0.206 36 K C 2.239 178.628 176.600 -0.351 0.000 1.050 36 K CA 1.230 57.191 56.287 -0.543 0.000 0.935 36 K CB -0.281 31.424 32.500 -1.326 0.000 0.715 36 K HN 0.115 nan 8.250 nan 0.000 0.439 37 A N 1.819 124.547 122.820 -0.152 0.000 1.883 37 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 37 A C 2.312 179.961 177.584 0.107 0.000 1.186 37 A CA 1.401 53.478 52.037 0.066 0.000 0.624 37 A CB -0.703 18.304 19.000 0.011 0.000 0.822 37 A HN 0.190 nan 8.150 nan 0.000 0.444 38 I N -0.583 120.055 120.570 0.114 0.000 2.151 38 I HA -0.321 3.849 4.170 -0.000 0.000 0.243 38 I C 2.610 178.757 176.117 0.051 0.000 1.080 38 I CA 2.017 63.394 61.300 0.129 0.000 1.339 38 I CB -0.372 37.698 38.000 0.117 0.000 1.039 38 I HN 0.565 nan 8.210 nan 0.000 0.409 39 E N 0.761 120.961 120.200 -0.000 0.000 2.058 39 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 39 E C 2.266 178.860 176.600 -0.010 0.000 0.997 39 E CA 1.940 58.327 56.400 -0.021 0.000 0.801 39 E CB 0.094 29.756 29.700 -0.063 0.000 0.746 39 E HN 0.301 nan 8.360 nan 0.000 0.450 40 V N 1.241 121.158 119.914 0.006 0.000 2.427 40 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 40 V C 2.431 178.506 176.094 -0.031 0.000 1.051 40 V CA 1.343 63.655 62.300 0.020 0.000 1.048 40 V CB -0.409 31.471 31.823 0.094 0.000 0.666 40 V HN 0.338 nan 8.190 nan 0.000 0.456 41 L N 0.066 121.278 121.223 -0.018 0.000 2.141 41 L HA -0.092 4.247 4.340 -0.000 0.000 0.209 41 L C 2.686 179.506 176.870 -0.082 0.000 1.094 41 L CA 1.314 56.099 54.840 -0.091 0.000 0.763 41 L CB -0.682 41.400 42.059 0.039 0.000 0.908 41 L HN 0.364 nan 8.230 nan 0.000 0.437 42 A N -0.400 122.410 122.820 -0.017 0.000 1.930 42 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 42 A C 2.191 179.760 177.584 -0.025 0.000 1.175 42 A CA 1.613 53.648 52.037 -0.004 0.000 0.627 42 A CB -0.393 18.611 19.000 0.007 0.000 0.815 42 A HN 0.385 nan 8.150 nan 0.000 0.443 43 Q N 0.050 119.825 119.800 -0.041 0.000 2.050 43 Q HA -0.077 4.263 4.340 -0.000 0.000 0.202 43 Q C 1.824 177.781 176.000 -0.070 0.000 0.980 43 Q CA 1.731 57.505 55.803 -0.048 0.000 0.840 43 Q CB -0.517 28.200 28.738 -0.034 0.000 0.898 43 Q HN 0.628 nan 8.270 nan 0.000 0.424 44 L N -0.773 120.384 121.223 -0.110 0.000 2.042 44 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 44 L C 2.285 179.185 176.870 0.050 0.000 1.076 44 L CA 0.941 55.711 54.840 -0.116 0.000 0.749 44 L CB -0.469 41.208 42.059 -0.637 0.000 0.893 44 L HN 0.148 nan 8.230 nan 0.000 0.432 45 V N -0.978 118.962 119.914 0.042 0.000 2.287 45 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 45 V C 2.544 178.678 176.094 0.068 0.000 1.053 45 V CA 2.129 64.528 62.300 0.164 0.000 1.027 45 V CB -0.488 31.414 31.823 0.132 0.000 0.646 45 V HN 0.404 nan 8.190 nan 0.000 0.447 46 S N -0.088 115.608 115.700 -0.006 0.000 2.370 46 S HA -0.143 4.327 4.470 -0.000 0.000 0.226 46 S C 1.911 176.435 174.600 -0.126 0.000 1.033 46 S CA 1.565 59.736 58.200 -0.048 0.000 1.011 46 S CB -0.371 62.796 63.200 -0.054 0.000 0.852 46 S HN 0.447 nan 8.310 nan 0.000 0.457 47 L N -0.731 120.343 121.223 -0.249 0.000 2.056 47 L HA -0.055 4.285 4.340 -0.000 0.000 0.207 47 L C 0.523 176.942 176.870 -0.751 0.000 1.078 47 L CA 1.153 55.624 54.840 -0.615 0.000 0.749 47 L CB -0.133 41.344 42.059 -0.970 0.000 0.901 47 L HN 0.390 nan 8.230 nan 0.000 0.433 48 Y N -2.167 118.190 120.300 0.095 0.000 2.634 48 Y HA 0.270 4.819 4.550 -0.001 0.000 0.292 48 Y C 1.448 177.415 175.900 0.111 0.000 0.996 48 Y CA -0.599 57.568 58.100 0.112 0.000 1.165 48 Y CB -0.261 38.298 38.460 0.163 0.000 1.194 48 Y HN -0.084 nan 8.280 nan 0.000 0.585 49 R N 0.964 121.547 120.500 0.138 0.000 2.133 49 R HA -0.172 4.168 4.340 -0.000 0.000 0.247 49 R C 0.401 176.757 176.300 0.093 0.000 1.151 49 R CA 2.235 58.400 56.100 0.109 0.000 0.971 49 R CB 0.091 30.424 30.300 0.054 0.000 0.866 49 R HN 0.388 nan 8.270 nan 0.000 0.447 50 D N -0.653 119.799 120.400 0.087 0.000 2.368 50 D HA 0.099 4.739 4.640 -0.000 0.000 0.218 50 D C 0.391 176.725 176.300 0.056 0.000 1.112 50 D CA 0.273 54.308 54.000 0.058 0.000 0.834 50 D CB 0.792 41.619 40.800 0.045 0.000 0.953 50 D HN 0.336 nan 8.370 nan 0.000 0.505 51 G N 0.541 109.387 108.800 0.077 0.000 2.537 51 G HA2 0.224 4.184 3.960 -0.000 0.000 0.297 51 G HA3 0.224 4.184 3.960 -0.000 0.000 0.297 51 G C 1.133 176.023 174.900 -0.016 0.000 1.310 51 G CA -0.161 44.964 45.100 0.043 0.000 1.027 51 G HN 0.067 nan 8.290 nan 0.000 0.505 52 S N -1.664 114.007 115.700 -0.048 0.000 2.436 52 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 52 S C 1.915 176.425 174.600 -0.151 0.000 1.014 52 S CA 1.574 59.727 58.200 -0.078 0.000 0.950 52 S CB -0.328 62.832 63.200 -0.065 0.000 0.784 52 S HN 0.465 nan 8.310 nan 0.000 0.504 53 T N 2.152 116.567 114.554 -0.232 0.000 3.023 53 T HA 0.305 4.655 4.350 -0.000 0.000 0.266 53 T C 2.096 176.353 174.700 -0.739 0.000 1.093 53 T CA 0.761 62.572 62.100 -0.481 0.000 1.129 53 T CB -0.490 68.033 68.868 -0.575 0.000 0.899 53 T HN 0.571 nan 8.240 nan 0.000 0.491 54 A N 1.825 124.409 122.820 -0.394 0.000 1.948 54 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 54 A C 2.665 180.187 177.584 -0.103 0.000 1.177 54 A CA 1.777 53.718 52.037 -0.161 0.000 0.636 54 A CB -1.109 17.919 19.000 0.046 0.000 0.815 54 A HN 0.541 nan 8.150 nan 0.000 0.449 55 A N -0.605 122.142 122.820 -0.121 0.000 1.902 55 A HA -0.064 4.256 4.320 -0.000 0.000 0.217 55 A C 2.071 179.614 177.584 -0.069 0.000 1.181 55 A CA 1.704 53.700 52.037 -0.068 0.000 0.623 55 A CB -0.476 18.486 19.000 -0.063 0.000 0.818 55 A HN 0.574 nan 8.150 nan 0.000 0.443 56 I N -1.576 118.915 120.570 -0.132 0.000 2.439 56 I HA -0.106 4.064 4.170 -0.000 0.000 0.251 56 I C 2.021 178.155 176.117 0.028 0.000 1.139 56 I CA 0.867 62.119 61.300 -0.079 0.000 1.438 56 I CB -0.419 37.524 38.000 -0.094 0.000 1.085 56 I HN 0.389 nan 8.210 nan 0.000 0.427 57 Y N 1.166 121.473 120.300 0.011 0.000 2.128 57 Y HA -0.223 4.327 4.550 0.000 0.000 0.284 57 Y C 2.536 178.438 175.900 0.003 0.000 1.154 57 Y CA 1.623 59.738 58.100 0.026 0.000 1.149 57 Y CB -1.273 37.221 38.460 0.055 0.000 0.976 57 Y HN 0.306 nan 8.280 nan 0.000 0.505 58 E N -0.304 119.992 120.200 0.161 0.000 2.072 58 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 58 E C 2.241 178.849 176.600 0.013 0.000 0.985 58 E CA 0.982 57.428 56.400 0.077 0.000 0.801 58 E CB -0.227 29.508 29.700 0.059 0.000 0.750 58 E HN 0.504 nan 8.360 nan 0.000 0.452 59 Q N 0.213 120.006 119.800 -0.011 0.000 2.061 59 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 59 Q C 2.032 177.958 176.000 -0.122 0.000 0.984 59 Q CA 1.512 57.282 55.803 -0.055 0.000 0.846 59 Q CB 0.074 28.780 28.738 -0.054 0.000 0.902 59 Q HN 0.217 nan 8.270 nan 0.000 0.421 60 M N 0.003 119.516 119.600 -0.144 0.000 2.200 60 M HA -0.074 4.406 4.480 -0.000 0.000 0.265 60 M C 2.159 178.181 176.300 -0.464 0.000 1.066 60 M CA 0.998 56.065 55.300 -0.388 0.000 1.127 60 M CB -0.797 31.634 32.600 -0.282 0.000 1.379 60 M HN 0.287 nan 8.290 nan 0.000 0.420 61 I N 0.873 121.374 120.570 -0.116 0.000 2.151 61 I HA -0.367 3.803 4.170 -0.000 0.000 0.243 61 I C 2.114 178.214 176.117 -0.029 0.000 1.080 61 I CA 1.205 62.511 61.300 0.010 0.000 1.339 61 I CB -0.502 37.532 38.000 0.056 0.000 1.039 61 I HN 0.346 nan 8.210 nan 0.000 0.409 62 N N 0.554 119.216 118.700 -0.064 0.000 2.188 62 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 62 N C 1.703 177.160 175.510 -0.089 0.000 1.018 62 N CA 1.199 54.215 53.050 -0.056 0.000 0.858 62 N CB -0.288 38.172 38.487 -0.045 0.000 0.989 62 N HN 0.461 nan 8.380 nan 0.000 0.426 63 E N -0.056 120.042 120.200 -0.171 0.000 2.058 63 E HA -0.178 4.172 4.350 -0.000 0.000 0.194 63 E C 1.576 178.102 176.600 -0.124 0.000 0.997 63 E CA 1.050 57.339 56.400 -0.184 0.000 0.801 63 E CB -0.168 29.363 29.700 -0.280 0.000 0.746 63 E HN 0.408 nan 8.360 nan 0.000 0.450 64 Y N 1.038 121.281 120.300 -0.096 0.000 2.242 64 Y HA -0.090 4.460 4.550 0.001 0.000 0.291 64 Y C 2.130 177.890 175.900 -0.234 0.000 1.137 64 Y CA 0.625 58.596 58.100 -0.215 0.000 1.181 64 Y CB -0.416 38.044 38.460 -0.001 0.000 0.989 64 Y HN -0.080 nan 8.280 nan 0.000 0.527 65 K N -0.014 120.407 120.400 0.036 0.000 2.097 65 K HA -0.160 4.160 4.320 -0.000 0.000 0.206 65 K C 2.198 178.771 176.600 -0.045 0.000 1.049 65 K CA 1.237 57.522 56.287 -0.003 0.000 0.933 65 K CB -0.146 32.358 32.500 0.007 0.000 0.717 65 K HN 0.276 nan 8.250 nan 0.000 0.442 66 R N 0.184 120.649 120.500 -0.059 0.000 2.090 66 R HA -0.085 4.255 4.340 -0.000 0.000 0.228 66 R C 2.343 178.592 176.300 -0.085 0.000 1.110 66 R CA 1.039 57.103 56.100 -0.061 0.000 0.973 66 R CB -0.097 30.171 30.300 -0.054 0.000 0.869 66 R HN -0.005 nan 8.270 nan 0.000 0.440 67 R N 1.258 121.666 120.500 -0.152 0.000 2.093 67 R HA 0.032 4.372 4.340 -0.000 0.000 0.224 67 R C 1.936 178.125 176.300 -0.185 0.000 1.101 67 R CA 1.082 57.060 56.100 -0.204 0.000 0.979 67 R CB -0.423 29.651 30.300 -0.377 0.000 0.877 67 R HN 0.130 nan 8.270 nan 0.000 0.441 68 I N 0.961 121.410 120.570 -0.202 0.000 2.194 68 I HA -0.290 3.880 4.170 -0.000 0.000 0.246 68 I C 1.856 177.954 176.117 -0.033 0.000 1.093 68 I CA 1.423 62.677 61.300 -0.076 0.000 1.355 68 I CB -0.270 37.710 38.000 -0.034 0.000 1.046 68 I HN 0.210 nan 8.210 nan 0.000 0.413 69 E N 0.318 120.495 120.200 -0.038 0.000 2.110 69 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 69 E C 2.410 179.000 176.600 -0.015 0.000 0.988 69 E CA 1.056 57.443 56.400 -0.020 0.000 0.804 69 E CB -0.454 29.233 29.700 -0.021 0.000 0.745 69 E HN 0.346 nan 8.360 nan 0.000 0.458 70 V N 1.413 121.314 119.914 -0.022 0.000 2.307 70 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 70 V C 2.523 178.617 176.094 0.001 0.000 1.045 70 V CA 1.382 63.676 62.300 -0.011 0.000 1.024 70 V CB -0.513 31.301 31.823 -0.014 0.000 0.651 70 V HN 0.196 nan 8.190 nan 0.000 0.449 71 L N -0.247 120.979 121.223 0.005 0.000 2.141 71 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 71 L C 2.554 179.438 176.870 0.024 0.000 1.094 71 L CA 1.492 56.348 54.840 0.027 0.000 0.763 71 L CB -0.601 41.493 42.059 0.059 0.000 0.908 71 L HN 0.327 nan 8.230 nan 0.000 0.437 72 K N 0.291 120.700 120.400 0.016 0.000 2.113 72 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 72 K C 1.683 178.290 176.600 0.011 0.000 1.047 72 K CA 1.322 57.617 56.287 0.014 0.000 0.928 72 K CB 0.153 32.658 32.500 0.008 0.000 0.716 72 K HN 0.229 nan 8.250 nan 0.000 0.446 73 E N 0.377 120.582 120.200 0.009 0.000 2.481 73 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 73 E C 1.600 178.206 176.600 0.009 0.000 1.047 73 E CA 0.441 56.846 56.400 0.007 0.000 0.867 73 E CB 0.199 29.901 29.700 0.005 0.000 0.858 73 E HN 0.428 nan 8.360 nan 0.000 0.513 74 L N 0.441 121.671 121.223 0.013 0.000 2.509 74 L HA 0.219 4.559 4.340 -0.000 0.000 0.222 74 L C 1.313 178.191 176.870 0.013 0.000 1.123 74 L CA 0.260 55.108 54.840 0.014 0.000 0.856 74 L CB -0.192 41.878 42.059 0.018 0.000 0.985 74 L HN 0.051 nan 8.230 nan 0.000 0.456 75 I N 0.000 120.577 120.570 0.012 0.000 0.000 75 I HA 0.000 4.170 4.170 -0.000 0.000 0.000 75 I CA 0.000 61.306 61.300 0.011 0.000 0.000 75 I CB 0.000 38.008 38.000 0.013 0.000 0.000 75 I HN 0.000 nan 8.210 nan 0.000 0.000