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 3d33_1_A DATA FIRST_RESID 34 DATA SEQUENCE PVKDVELDGR WDDXXXXXXX NCPITVFTDG YLLTLKNASP DRDXTIRITD DATA SEQUENCE XAKGGVVYEN DIPEVQSAYI TISIANFPAE EYKLEITGTP SGHLTGYFTK DATA SEQUENCE E 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 34 P HA 0.000 nan 4.420 nan 0.000 0.216 34 P C 0.000 177.253 177.300 -0.078 0.000 1.155 34 P CA 0.000 63.054 63.100 -0.076 0.000 0.800 34 P CB 0.000 31.653 31.700 -0.078 0.000 0.726 35 V N -2.139 117.699 119.914 -0.127 0.000 3.185 35 V HA 0.630 4.749 4.120 -0.001 0.000 0.305 35 V C -0.017 176.056 176.094 -0.036 0.000 1.090 35 V CA -0.476 61.768 62.300 -0.094 0.000 1.107 35 V CB 0.529 32.199 31.823 -0.254 0.000 1.061 35 V HN 0.436 nan 8.190 nan 0.000 0.480 36 K N 1.556 121.982 120.400 0.043 0.000 2.240 36 K HA 0.342 4.661 4.320 -0.001 0.000 0.271 36 K C -0.554 176.108 176.600 0.104 0.000 1.018 36 K CA -0.403 55.919 56.287 0.058 0.000 0.874 36 K CB 1.036 33.573 32.500 0.061 0.000 1.098 36 K HN 1.076 nan 8.250 nan 0.000 0.458 37 D N 1.298 121.747 120.400 0.081 0.000 2.424 37 D HA 0.056 4.696 4.640 -0.001 0.000 0.244 37 D C -0.523 175.834 176.300 0.096 0.000 1.134 37 D CA -0.007 54.051 54.000 0.098 0.000 0.881 37 D CB 0.775 41.614 40.800 0.064 0.000 1.191 37 D HN 0.206 nan 8.370 nan 0.000 0.445 38 V N 4.951 124.917 119.914 0.087 0.000 2.294 38 V HA 0.150 4.269 4.120 -0.001 0.000 0.272 38 V C 0.349 176.488 176.094 0.075 0.000 1.027 38 V CA -0.689 61.665 62.300 0.089 0.000 0.823 38 V CB 0.655 32.512 31.823 0.055 0.000 1.030 38 V HN 0.525 nan 8.190 nan 0.000 0.457 39 E N 4.751 125.006 120.200 0.092 0.000 2.384 39 E HA 0.321 4.670 4.350 -0.001 0.000 0.266 39 E C -0.817 175.828 176.600 0.074 0.000 1.012 39 E CA -0.048 56.397 56.400 0.076 0.000 0.901 39 E CB 1.044 30.793 29.700 0.083 0.000 0.967 39 E HN 0.505 nan 8.360 nan 0.000 0.435 40 L N 3.278 124.528 121.223 0.045 0.000 2.329 40 L HA 0.421 4.760 4.340 -0.001 0.000 0.279 40 L C -0.141 176.763 176.870 0.057 0.000 1.014 40 L CA -0.751 54.111 54.840 0.036 0.000 0.814 40 L CB 1.433 43.481 42.059 -0.018 0.000 1.257 40 L HN 0.391 nan 8.230 nan 0.000 0.424 41 D N 1.634 122.084 120.400 0.084 0.000 2.481 41 D HA 0.749 5.389 4.640 -0.001 0.000 0.244 41 D C 0.069 176.442 176.300 0.121 0.000 1.057 41 D CA 0.020 54.078 54.000 0.096 0.000 0.848 41 D CB 2.811 43.674 40.800 0.105 0.000 1.388 41 D HN 0.752 nan 8.370 nan 0.000 0.475 42 G N 0.872 109.745 108.800 0.121 0.000 2.403 42 G HA2 0.144 4.103 3.960 -0.001 0.000 0.223 42 G HA3 0.144 4.103 3.960 -0.001 0.000 0.223 42 G C -1.469 173.524 174.900 0.156 0.000 1.287 42 G CA -0.908 44.282 45.100 0.150 0.000 0.982 42 G HN 0.498 nan 8.290 nan 0.000 0.471 43 R N -0.593 120.032 120.500 0.208 0.000 2.574 43 R HA 0.554 4.894 4.340 -0.001 0.000 0.288 43 R C -1.792 174.693 176.300 0.310 0.000 1.004 43 R CA -0.878 55.339 56.100 0.195 0.000 0.895 43 R CB 1.571 31.940 30.300 0.115 0.000 1.191 43 R HN 0.699 nan 8.270 nan 0.000 0.444 44 W N 6.565 127.892 121.300 0.046 0.000 2.162 44 W HA 0.236 4.894 4.660 -0.003 0.000 0.292 44 W C -1.331 175.206 176.519 0.032 0.000 0.998 44 W CA -0.537 56.832 57.345 0.040 0.000 1.570 44 W CB 1.012 30.494 29.460 0.037 0.000 1.644 44 W HN 0.642 nan 8.180 nan 0.000 0.360 45 D N 2.455 122.823 120.400 -0.054 0.000 2.378 45 D HA 0.129 4.768 4.640 -0.001 0.000 0.238 45 D C 0.544 176.808 176.300 -0.060 0.000 1.180 45 D CA 1.650 55.629 54.000 -0.035 0.000 0.895 45 D CB 1.001 41.764 40.800 -0.060 0.000 1.192 45 D HN 0.506 nan 8.370 nan 0.000 0.438 55 C N 4.266 123.588 119.300 0.036 0.000 2.596 55 C HA 0.366 4.825 4.460 -0.001 0.000 0.414 55 C C -0.078 174.898 174.990 -0.024 0.000 1.396 55 C CA -0.097 58.933 59.018 0.021 0.000 1.698 55 C CB 0.041 27.775 27.740 -0.011 0.000 2.572 55 C HN 0.796 nan 8.230 nan 0.000 0.604 56 P HA 0.044 nan 4.420 nan 0.000 0.233 56 P C 0.148 177.365 177.300 -0.138 0.000 1.167 56 P CA 0.986 64.058 63.100 -0.046 0.000 0.770 56 P CB -0.083 31.634 31.700 0.029 0.000 0.837 57 I N 1.477 121.873 120.570 -0.289 0.000 2.331 57 I HA 0.228 4.397 4.170 -0.001 0.000 0.292 57 I C 0.700 176.703 176.117 -0.191 0.000 0.998 57 I CA -0.236 60.868 61.300 -0.327 0.000 1.267 57 I CB 0.895 38.523 38.000 -0.620 0.000 1.386 57 I HN -0.062 nan 8.210 nan 0.000 0.476 58 T N 3.194 117.678 114.554 -0.117 0.000 2.906 58 T HA 0.823 5.172 4.350 -0.001 0.000 0.295 58 T C -0.630 174.030 174.700 -0.066 0.000 1.061 58 T CA -0.719 61.350 62.100 -0.051 0.000 1.000 58 T CB 2.337 71.220 68.868 0.025 0.000 1.103 58 T HN 0.199 nan 8.240 nan 0.000 0.486 59 V N 2.747 122.632 119.914 -0.049 0.000 2.789 59 V HA 0.837 4.956 4.120 -0.001 0.000 0.311 59 V C -1.061 175.022 176.094 -0.019 0.000 1.073 59 V CA -0.993 61.222 62.300 -0.142 0.000 0.921 59 V CB 1.505 33.228 31.823 -0.166 0.000 1.009 59 V HN 1.043 nan 8.190 nan 0.000 0.426 60 F N 0.804 120.690 119.950 -0.106 0.000 2.626 60 F HA 0.927 5.454 4.527 0.000 0.000 0.311 60 F C -0.225 175.489 175.800 -0.142 0.000 1.088 60 F CA -0.847 57.096 58.000 -0.097 0.000 0.949 60 F CB 1.844 40.806 39.000 -0.062 0.000 1.322 60 F HN 0.477 nan 8.300 nan 0.000 0.461 61 T N -0.913 113.706 114.554 0.108 0.000 2.863 61 T HA 0.564 4.913 4.350 -0.001 0.000 0.285 61 T C -1.717 173.057 174.700 0.123 0.000 1.009 61 T CA -0.474 61.624 62.100 -0.005 0.000 0.989 61 T CB 1.752 70.549 68.868 -0.119 0.000 1.004 61 T HN 0.813 nan 8.240 nan 0.000 0.455 62 D N 1.181 121.629 120.400 0.079 0.000 2.402 62 D HA 0.523 5.162 4.640 -0.001 0.000 0.252 62 D C 1.127 177.407 176.300 -0.033 0.000 1.294 62 D CA 0.901 54.935 54.000 0.058 0.000 0.948 62 D CB 0.682 41.565 40.800 0.139 0.000 1.202 62 D HN 1.064 nan 8.370 nan 0.000 0.561 63 G N 3.206 111.945 108.800 -0.103 0.000 2.622 63 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.307 63 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.307 63 G C 0.336 175.113 174.900 -0.204 0.000 1.226 63 G CA 0.681 45.629 45.100 -0.253 0.000 0.997 63 G HN 0.493 nan 8.290 nan 0.000 0.551 64 Y N 0.021 120.277 120.300 -0.073 0.000 2.683 64 Y HA 0.655 5.211 4.550 0.009 0.000 0.297 64 Y C 0.798 176.582 175.900 -0.193 0.000 1.147 64 Y CA -0.406 57.617 58.100 -0.127 0.000 1.274 64 Y CB 0.179 38.568 38.460 -0.118 0.000 1.143 64 Y HN 0.428 nan 8.280 nan 0.000 0.527 65 L N 0.867 122.060 121.223 -0.050 0.000 2.333 65 L HA 0.524 4.863 4.340 -0.001 0.000 0.280 65 L C -1.025 175.710 176.870 -0.225 0.000 1.004 65 L CA -0.899 53.855 54.840 -0.145 0.000 0.820 65 L CB 1.444 43.444 42.059 -0.099 0.000 1.247 65 L HN 0.116 nan 8.230 nan 0.000 0.416 66 L N 4.362 125.375 121.223 -0.349 0.000 2.289 66 L HA 0.628 4.968 4.340 -0.001 0.000 0.285 66 L C -0.740 175.818 176.870 -0.521 0.000 1.049 66 L CA 0.011 54.574 54.840 -0.462 0.000 0.804 66 L CB 1.387 43.112 42.059 -0.556 0.000 1.195 66 L HN 0.665 nan 8.230 nan 0.000 0.428 67 T N 6.169 120.286 114.554 -0.729 0.000 2.812 67 T HA 0.416 4.766 4.350 -0.001 0.000 0.282 67 T C -0.742 173.518 174.700 -0.733 0.000 0.990 67 T CA -0.323 61.282 62.100 -0.826 0.000 0.960 67 T CB 1.501 69.706 68.868 -1.105 0.000 0.948 67 T HN 0.523 nan 8.240 nan 0.000 0.438 68 L N 3.619 124.538 121.223 -0.508 0.000 2.307 68 L HA 0.659 4.998 4.340 -0.001 0.000 0.284 68 L C -0.716 176.032 176.870 -0.204 0.000 1.023 68 L CA -0.568 54.075 54.840 -0.330 0.000 0.810 68 L CB 0.853 42.753 42.059 -0.264 0.000 1.231 68 L HN 0.454 nan 8.230 nan 0.000 0.423 69 K N 3.432 123.774 120.400 -0.097 0.000 2.318 69 K HA 0.411 4.730 4.320 -0.001 0.000 0.249 69 K C -1.301 175.282 176.600 -0.028 0.000 0.942 69 K CA -0.966 55.334 56.287 0.021 0.000 0.808 69 K CB 1.897 34.460 32.500 0.106 0.000 1.189 69 K HN 0.442 nan 8.250 nan 0.000 0.428 70 N N 1.130 119.833 118.700 0.004 0.000 2.504 70 N HA 0.239 4.978 4.740 -0.001 0.000 0.280 70 N C -0.392 175.134 175.510 0.026 0.000 1.052 70 N CA -0.315 52.724 53.050 -0.019 0.000 0.887 70 N CB 1.769 40.255 38.487 -0.003 0.000 1.323 70 N HN 0.667 nan 8.380 nan 0.000 0.509 71 A N 2.204 125.036 122.820 0.020 0.000 2.206 71 A HA 0.077 4.396 4.320 -0.001 0.000 0.211 71 A C 0.539 178.154 177.584 0.051 0.000 1.158 71 A CA 0.890 52.948 52.037 0.035 0.000 0.761 71 A CB -0.173 18.844 19.000 0.028 0.000 0.801 71 A HN 0.713 nan 8.150 nan 0.000 0.473 72 S N -0.680 115.064 115.700 0.074 0.000 2.440 72 S HA 0.459 4.928 4.470 -0.001 0.000 0.142 72 S C -3.271 171.405 174.600 0.126 0.000 1.578 72 S CA -1.369 56.888 58.200 0.094 0.000 1.260 72 S CB 0.537 63.801 63.200 0.106 0.000 1.407 72 S HN 0.012 nan 8.310 nan 0.000 0.392 73 P HA 0.249 nan 4.420 nan 0.000 0.262 73 P C -0.150 177.211 177.300 0.103 0.000 1.199 73 P CA 0.410 63.579 63.100 0.114 0.000 0.763 73 P CB 0.495 32.245 31.700 0.082 0.000 0.790 74 D N 1.972 122.443 120.400 0.118 0.000 2.557 74 D HA 0.030 4.669 4.640 -0.001 0.000 0.317 74 D C 0.024 176.348 176.300 0.041 0.000 1.403 74 D CA -0.171 53.872 54.000 0.072 0.000 0.886 74 D CB 0.197 41.039 40.800 0.069 0.000 1.363 74 D HN 0.431 nan 8.370 nan 0.000 0.458 75 R N -0.321 120.216 120.500 0.062 0.000 2.690 75 R HA 0.459 4.798 4.340 -0.001 0.000 0.269 75 R C -1.541 174.792 176.300 0.055 0.000 1.037 75 R CA -0.634 55.477 56.100 0.019 0.000 0.877 75 R CB 0.775 31.035 30.300 -0.067 0.000 1.255 75 R HN -0.316 nan 8.270 nan 0.000 0.467 79 I N 2.519 123.136 120.570 0.078 0.000 2.433 79 I HA 0.647 4.816 4.170 -0.001 0.000 0.292 79 I C 0.075 176.288 176.117 0.160 0.000 1.001 79 I CA -0.761 60.605 61.300 0.111 0.000 1.119 79 I CB 1.942 40.042 38.000 0.167 0.000 1.289 79 I HN 0.333 nan 8.210 nan 0.000 0.438 80 R N 6.792 127.361 120.500 0.115 0.000 2.575 80 R HA 0.708 5.047 4.340 -0.001 0.000 0.293 80 R C -1.692 174.679 176.300 0.118 0.000 0.983 80 R CA -0.532 55.641 56.100 0.122 0.000 0.887 80 R CB 1.755 32.083 30.300 0.046 0.000 1.184 80 R HN 0.603 nan 8.270 nan 0.000 0.445 81 I N 3.020 123.681 120.570 0.151 0.000 2.436 81 I HA 0.355 4.524 4.170 -0.001 0.000 0.289 81 I C -0.624 175.524 176.117 0.052 0.000 1.010 81 I CA -0.691 60.671 61.300 0.104 0.000 1.098 81 I CB 2.485 40.549 38.000 0.106 0.000 1.266 81 I HN 0.552 nan 8.210 nan 0.000 0.434 82 T N 4.223 118.816 114.554 0.065 0.000 2.848 82 T HA 0.222 4.571 4.350 -0.001 0.000 0.285 82 T C -0.400 174.327 174.700 0.046 0.000 0.995 82 T CA -0.740 61.387 62.100 0.044 0.000 0.970 82 T CB 1.501 70.380 68.868 0.018 0.000 0.976 82 T HN 0.686 nan 8.240 nan 0.000 0.441 86 K N -0.598 119.760 120.400 -0.070 0.000 2.412 86 K HA 0.400 4.719 4.320 -0.001 0.000 0.202 86 K C 0.975 177.554 176.600 -0.036 0.000 1.102 86 K CA 0.518 56.778 56.287 -0.045 0.000 1.027 86 K CB 1.154 33.631 32.500 -0.038 0.000 0.931 86 K HN 1.235 nan 8.250 nan 0.000 0.557 87 G N 1.736 110.510 108.800 -0.044 0.000 2.147 87 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.244 87 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.244 87 G C 0.247 175.136 174.900 -0.018 0.000 1.005 87 G CA -0.069 45.016 45.100 -0.025 0.000 0.713 87 G HN 0.411 nan 8.290 nan 0.000 0.515 88 G N -0.748 108.037 108.800 -0.025 0.000 2.390 88 G HA2 0.588 4.547 3.960 -0.001 0.000 0.270 88 G HA3 0.588 4.547 3.960 -0.001 0.000 0.270 88 G C 0.237 175.128 174.900 -0.015 0.000 1.211 88 G CA -0.013 45.076 45.100 -0.018 0.000 0.842 88 G HN 0.899 nan 8.290 nan 0.000 0.519 89 V N 3.178 123.084 119.914 -0.013 0.000 2.470 89 V HA 0.084 4.203 4.120 -0.001 0.000 0.276 89 V C 1.453 177.524 176.094 -0.038 0.000 1.040 89 V CA 0.043 62.335 62.300 -0.013 0.000 1.008 89 V CB 1.167 32.987 31.823 -0.005 0.000 0.990 89 V HN 0.756 nan 8.190 nan 0.000 0.477 90 V N 2.557 122.420 119.914 -0.084 0.000 3.471 90 V HA 0.354 4.474 4.120 -0.001 0.000 0.258 90 V C 0.114 176.183 176.094 -0.041 0.000 1.192 90 V CA 0.425 62.620 62.300 -0.176 0.000 1.116 90 V CB -0.432 31.057 31.823 -0.556 0.000 0.792 90 V HN 0.694 nan 8.190 nan 0.000 0.459 91 Y N 0.492 120.721 120.300 -0.118 0.000 2.399 91 Y HA 0.673 5.215 4.550 -0.012 0.000 0.327 91 Y C -1.026 174.867 175.900 -0.011 0.000 1.111 91 Y CA -0.996 57.095 58.100 -0.015 0.000 1.047 91 Y CB 1.671 40.176 38.460 0.076 0.000 1.259 91 Y HN 0.317 nan 8.280 nan 0.000 0.434 92 E N 4.920 124.917 120.200 -0.339 0.000 2.290 92 E HA 0.385 4.735 4.350 -0.001 0.000 0.274 92 E C -2.057 174.296 176.600 -0.411 0.000 0.889 92 E CA -0.761 55.502 56.400 -0.227 0.000 0.760 92 E CB 1.342 30.974 29.700 -0.114 0.000 1.206 92 E HN 0.588 nan 8.360 nan 0.000 0.419 93 N N 3.306 121.862 118.700 -0.240 0.000 2.454 93 N HA 0.217 4.956 4.740 -0.001 0.000 0.291 93 N C -1.949 173.534 175.510 -0.045 0.000 1.079 93 N CA -0.529 52.409 53.050 -0.187 0.000 0.893 93 N CB 1.584 39.962 38.487 -0.182 0.000 1.512 93 N HN 0.369 nan 8.380 nan 0.000 0.497 94 D N 3.203 123.578 120.400 -0.042 0.000 2.347 94 D HA 0.340 4.979 4.640 -0.001 0.000 0.235 94 D C 0.016 176.318 176.300 0.004 0.000 1.149 94 D CA 0.120 54.114 54.000 -0.009 0.000 0.850 94 D CB 0.964 41.755 40.800 -0.015 0.000 1.061 94 D HN 0.467 nan 8.370 nan 0.000 0.487 95 I N 4.616 125.201 120.570 0.025 0.000 2.355 95 I HA 0.219 4.389 4.170 -0.001 0.000 0.288 95 I C -2.103 174.036 176.117 0.038 0.000 0.999 95 I CA -2.016 59.303 61.300 0.032 0.000 1.163 95 I CB 1.638 39.664 38.000 0.044 0.000 1.316 95 I HN 0.014 nan 8.210 nan 0.000 0.454 96 P HA 0.026 nan 4.420 nan 0.000 0.272 96 P C 0.704 178.029 177.300 0.042 0.000 1.223 96 P CA -0.220 62.898 63.100 0.031 0.000 0.784 96 P CB 0.807 32.521 31.700 0.023 0.000 0.923 97 E N 1.523 121.749 120.200 0.043 0.000 2.086 97 E HA -0.240 4.109 4.350 -0.001 0.000 0.200 97 E C 1.414 178.045 176.600 0.053 0.000 1.012 97 E CA 2.361 58.794 56.400 0.054 0.000 0.812 97 E CB -0.271 29.454 29.700 0.043 0.000 0.743 97 E HN 0.268 nan 8.360 nan 0.000 0.453 98 V N -1.212 118.726 119.914 0.041 0.000 2.594 98 V HA -0.217 3.902 4.120 -0.001 0.000 0.253 98 V C 1.719 177.840 176.094 0.045 0.000 1.069 98 V CA 1.998 64.321 62.300 0.038 0.000 1.082 98 V CB -0.615 31.225 31.823 0.029 0.000 0.680 98 V HN 0.236 nan 8.190 nan 0.000 0.469 99 Q N 1.065 120.894 119.800 0.047 0.000 2.280 99 Q HA 0.172 4.511 4.340 -0.001 0.000 0.201 99 Q C 1.946 177.983 176.000 0.062 0.000 0.890 99 Q CA 0.622 56.457 55.803 0.053 0.000 0.947 99 Q CB 0.403 29.167 28.738 0.043 0.000 1.081 99 Q HN 0.870 nan 8.270 nan 0.000 0.502 100 S N -0.868 114.872 115.700 0.066 0.000 2.593 100 S HA 0.148 4.617 4.470 -0.001 0.000 0.217 100 S C 1.801 176.444 174.600 0.071 0.000 0.966 100 S CA 0.316 58.558 58.200 0.070 0.000 0.914 100 S CB 0.256 63.513 63.200 0.096 0.000 0.776 100 S HN 0.330 nan 8.310 nan 0.000 0.523 101 A N 0.295 123.167 122.820 0.087 0.000 2.015 101 A HA 0.255 4.574 4.320 -0.001 0.000 0.219 101 A C 0.541 178.219 177.584 0.157 0.000 1.163 101 A CA 0.674 52.771 52.037 0.100 0.000 0.646 101 A CB -0.347 18.707 19.000 0.089 0.000 0.806 101 A HN 0.823 nan 8.150 nan 0.000 0.448 102 Y N -1.118 119.169 120.300 -0.021 0.000 2.357 102 Y HA 0.505 5.056 4.550 0.002 0.000 0.319 102 Y C -1.969 173.905 175.900 -0.044 0.000 1.225 102 Y CA -1.440 56.636 58.100 -0.040 0.000 1.095 102 Y CB 0.995 39.440 38.460 -0.025 0.000 1.302 102 Y HN -0.005 nan 8.280 nan 0.000 0.429 103 I N 5.320 125.555 120.570 -0.559 0.000 2.607 103 I HA 0.375 4.545 4.170 -0.001 0.000 0.290 103 I C -0.527 175.210 176.117 -0.634 0.000 1.129 103 I CA -0.444 60.586 61.300 -0.451 0.000 1.042 103 I CB 2.153 40.026 38.000 -0.212 0.000 1.242 103 I HN 0.733 nan 8.210 nan 0.000 0.421 104 T N 4.487 118.730 114.554 -0.519 0.000 2.888 104 T HA 0.876 5.225 4.350 -0.001 0.000 0.284 104 T C -0.479 174.043 174.700 -0.298 0.000 1.017 104 T CA -0.627 61.220 62.100 -0.422 0.000 1.022 104 T CB 2.004 70.666 68.868 -0.343 0.000 1.013 104 T HN 0.349 nan 8.240 nan 0.000 0.465 105 I N 2.064 122.426 120.570 -0.347 0.000 2.478 105 I HA 0.334 4.503 4.170 -0.001 0.000 0.287 105 I C 0.159 176.055 176.117 -0.368 0.000 1.042 105 I CA -0.936 60.135 61.300 -0.381 0.000 1.067 105 I CB 2.234 39.877 38.000 -0.596 0.000 1.233 105 I HN 0.720 nan 8.210 nan 0.000 0.431 106 S N 6.215 121.728 115.700 -0.313 0.000 2.481 106 S HA 0.351 4.820 4.470 -0.001 0.000 0.276 106 S C 0.846 175.069 174.600 -0.628 0.000 1.247 106 S CA -0.549 57.447 58.200 -0.339 0.000 1.053 106 S CB 0.331 63.392 63.200 -0.232 0.000 0.925 106 S HN 0.598 nan 8.310 nan 0.000 0.491 107 I N 2.977 123.157 120.570 -0.650 0.000 3.928 107 I HA 0.400 4.569 4.170 -0.001 0.000 0.335 107 I C 1.561 177.201 176.117 -0.795 0.000 1.325 107 I CA -0.147 60.515 61.300 -1.064 0.000 1.107 107 I CB -0.220 37.464 38.000 -0.526 0.000 1.014 107 I HN 0.588 nan 8.210 nan 0.000 0.400 108 A N 2.167 124.640 122.820 -0.578 0.000 2.019 108 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 108 A C 1.583 178.878 177.584 -0.482 0.000 1.164 108 A CA 1.747 53.416 52.037 -0.612 0.000 0.644 108 A CB -0.851 17.985 19.000 -0.274 0.000 0.805 108 A HN 0.662 nan 8.150 nan 0.000 0.449 109 N N -1.280 117.211 118.700 -0.349 0.000 2.214 109 N HA 0.236 4.975 4.740 -0.001 0.000 0.214 109 N C -0.871 174.679 175.510 0.067 0.000 1.132 109 N CA -0.422 52.548 53.050 -0.132 0.000 0.856 109 N CB 0.397 38.846 38.487 -0.063 0.000 1.020 109 N HN 0.255 nan 8.380 nan 0.000 0.509 110 F N 1.653 121.526 119.950 -0.129 0.000 2.429 110 F HA 0.316 4.865 4.527 0.036 0.000 0.348 110 F C -1.728 174.081 175.800 0.015 0.000 1.109 110 F CA -3.550 54.405 58.000 -0.075 0.000 1.232 110 F CB -0.204 38.642 39.000 -0.257 0.000 1.157 110 F HN -0.160 nan 8.300 nan 0.000 0.564 111 P HA 0.075 nan 4.420 nan 0.000 0.268 111 P C -0.813 176.646 177.300 0.264 0.000 1.208 111 P CA -0.205 63.021 63.100 0.210 0.000 0.777 111 P CB 0.424 32.219 31.700 0.158 0.000 0.875 112 A N 2.074 124.989 122.820 0.159 0.000 2.537 112 A HA 0.323 4.642 4.320 -0.001 0.000 0.260 112 A C 0.418 178.062 177.584 0.100 0.000 1.082 112 A CA 1.037 53.166 52.037 0.152 0.000 0.765 112 A CB -0.966 18.094 19.000 0.100 0.000 1.019 112 A HN 0.527 nan 8.150 nan 0.000 0.507 113 E N 1.106 121.361 120.200 0.093 0.000 2.398 113 E HA 0.248 4.597 4.350 -0.001 0.000 0.280 113 E C -1.152 175.303 176.600 -0.243 0.000 1.122 113 E CA -0.479 55.832 56.400 -0.148 0.000 0.873 113 E CB 0.468 29.951 29.700 -0.362 0.000 1.294 113 E HN 0.683 nan 8.360 nan 0.000 0.435 114 E N 1.155 121.147 120.200 -0.346 0.000 2.301 114 E HA 0.421 4.770 4.350 -0.001 0.000 0.275 114 E C -1.062 175.130 176.600 -0.680 0.000 1.030 114 E CA -0.373 55.832 56.400 -0.324 0.000 0.852 114 E CB 0.558 30.164 29.700 -0.158 0.000 1.060 114 E HN 0.400 nan 8.360 nan 0.000 0.401 115 Y N 1.908 121.962 120.300 -0.411 0.000 2.446 115 Y HA 0.283 4.809 4.550 -0.040 0.000 0.345 115 Y C -0.035 175.648 175.900 -0.362 0.000 0.984 115 Y CA -0.918 56.887 58.100 -0.491 0.000 1.058 115 Y CB 1.724 39.644 38.460 -0.901 0.000 1.220 115 Y HN 0.377 nan 8.280 nan 0.000 0.455 116 K N 2.983 123.332 120.400 -0.084 0.000 2.201 116 K HA 0.526 4.845 4.320 -0.001 0.000 0.278 116 K C -1.643 174.875 176.600 -0.138 0.000 1.027 116 K CA -0.696 55.430 56.287 -0.269 0.000 0.909 116 K CB 0.752 33.146 32.500 -0.178 0.000 1.062 116 K HN 0.634 nan 8.250 nan 0.000 0.465 117 L N 4.061 125.190 121.223 -0.157 0.000 2.287 117 L HA 0.380 4.719 4.340 -0.001 0.000 0.287 117 L C -1.289 175.533 176.870 -0.080 0.000 1.022 117 L CA 0.170 55.009 54.840 -0.001 0.000 0.814 117 L CB 1.390 43.529 42.059 0.133 0.000 1.217 117 L HN 0.690 nan 8.230 nan 0.000 0.420 118 E N 5.529 125.700 120.200 -0.050 0.000 2.210 118 E HA 0.541 4.890 4.350 -0.001 0.000 0.266 118 E C -1.312 175.236 176.600 -0.087 0.000 0.883 118 E CA -0.552 55.792 56.400 -0.092 0.000 0.761 118 E CB 2.478 32.109 29.700 -0.115 0.000 1.156 118 E HN 0.495 nan 8.360 nan 0.000 0.412 119 I N 2.082 122.589 120.570 -0.105 0.000 2.418 119 I HA 0.250 4.419 4.170 -0.001 0.000 0.287 119 I C -0.217 175.929 176.117 0.048 0.000 1.008 119 I CA -0.401 60.875 61.300 -0.040 0.000 1.104 119 I CB 1.897 39.829 38.000 -0.114 0.000 1.264 119 I HN 0.438 nan 8.210 nan 0.000 0.438 120 T N 1.786 116.392 114.554 0.086 0.000 2.887 120 T HA 0.843 5.192 4.350 -0.001 0.000 0.288 120 T C -0.109 174.702 174.700 0.185 0.000 1.021 120 T CA -0.864 61.300 62.100 0.106 0.000 1.000 120 T CB 1.842 70.670 68.868 -0.067 0.000 1.034 120 T HN 0.658 nan 8.240 nan 0.000 0.467 121 G N 0.764 109.572 108.800 0.013 0.000 2.417 121 G HA2 0.590 4.549 3.960 -0.001 0.000 0.334 121 G HA3 0.590 4.549 3.960 -0.001 0.000 0.334 121 G C -0.784 174.039 174.900 -0.128 0.000 1.150 121 G CA -0.765 44.237 45.100 -0.163 0.000 0.923 121 G HN 0.832 nan 8.290 nan 0.000 0.485 122 T N 2.803 117.303 114.554 -0.091 0.000 2.779 122 T HA 0.447 4.796 4.350 -0.001 0.000 0.280 122 T C -1.328 173.317 174.700 -0.091 0.000 0.987 122 T CA -1.007 61.050 62.100 -0.071 0.000 0.966 122 T CB 2.392 71.241 68.868 -0.031 0.000 0.933 122 T HN 0.435 nan 8.240 nan 0.000 0.442 123 P HA 0.082 nan 4.420 nan 0.000 0.236 123 P C 0.201 177.446 177.300 -0.091 0.000 1.177 123 P CA 0.123 63.179 63.100 -0.074 0.000 0.773 123 P CB 0.375 32.039 31.700 -0.059 0.000 0.878 124 S N -1.790 113.815 115.700 -0.158 0.000 2.651 124 S HA 0.736 5.205 4.470 -0.001 0.000 0.279 124 S C -0.398 173.998 174.600 -0.339 0.000 1.148 124 S CA -0.170 57.927 58.200 -0.171 0.000 0.837 124 S CB 1.741 64.858 63.200 -0.138 0.000 1.138 124 S HN 0.337 nan 8.310 nan 0.000 0.478 125 G N 0.087 108.743 108.800 -0.240 0.000 3.187 125 G HA2 0.321 4.280 3.960 -0.001 0.000 0.682 125 G HA3 0.321 4.280 3.960 -0.001 0.000 0.682 125 G C -1.169 173.828 174.900 0.163 0.000 1.266 125 G CA -0.554 44.369 45.100 -0.296 0.000 0.902 125 G HN 1.453 nan 8.290 nan 0.000 0.589 126 H N 1.261 120.503 119.070 0.286 0.000 3.240 126 H HA 0.587 5.142 4.556 -0.002 0.000 0.329 126 H C -0.734 174.738 175.328 0.240 0.000 1.024 126 H CA -0.828 55.369 56.048 0.249 0.000 1.487 126 H CB 0.847 30.683 29.762 0.123 0.000 1.909 126 H HN 0.590 nan 8.280 nan 0.000 0.465 127 L N 4.455 125.863 121.223 0.309 0.000 2.362 127 L HA 0.623 4.962 4.340 -0.001 0.000 0.271 127 L C -0.544 176.400 176.870 0.122 0.000 1.002 127 L CA -0.669 54.291 54.840 0.200 0.000 0.818 127 L CB 2.452 44.528 42.059 0.029 0.000 1.298 127 L HN 0.598 nan 8.230 nan 0.000 0.420 128 T N 0.863 115.489 114.554 0.120 0.000 2.886 128 T HA 0.757 5.106 4.350 -0.001 0.000 0.292 128 T C -0.167 174.518 174.700 -0.026 0.000 1.012 128 T CA -0.666 61.448 62.100 0.025 0.000 0.982 128 T CB 2.124 71.040 68.868 0.080 0.000 1.018 128 T HN 0.806 nan 8.240 nan 0.000 0.451 129 G N 0.847 109.555 108.800 -0.152 0.000 2.725 129 G HA2 0.723 4.682 3.960 -0.001 0.000 0.288 129 G HA3 0.723 4.682 3.960 -0.001 0.000 0.288 129 G C -2.314 172.389 174.900 -0.328 0.000 1.399 129 G CA -0.683 44.371 45.100 -0.077 0.000 0.859 129 G HN 0.554 nan 8.290 nan 0.000 0.479 130 Y N -0.768 119.621 120.300 0.149 0.000 2.492 130 Y HA 0.688 5.234 4.550 -0.007 0.000 0.346 130 Y C -0.364 175.671 175.900 0.224 0.000 0.997 130 Y CA -0.790 57.379 58.100 0.115 0.000 1.025 130 Y CB 2.557 41.041 38.460 0.039 0.000 1.263 130 Y HN 0.729 nan 8.280 nan 0.000 0.454 131 F N -1.653 118.446 119.950 0.248 0.000 2.645 131 F HA 0.854 5.384 4.527 0.005 0.000 0.310 131 F C -1.253 174.696 175.800 0.249 0.000 1.102 131 F CA -1.081 57.041 58.000 0.204 0.000 0.952 131 F CB 1.610 40.698 39.000 0.148 0.000 1.326 131 F HN 0.259 nan 8.300 nan 0.000 0.456 132 T N 1.789 116.552 114.554 0.348 0.000 2.792 132 T HA 0.383 4.732 4.350 -0.001 0.000 0.280 132 T C -0.928 174.016 174.700 0.407 0.000 0.990 132 T CA -0.685 61.568 62.100 0.253 0.000 0.960 132 T CB 1.244 70.206 68.868 0.157 0.000 0.939 132 T HN 0.773 nan 8.240 nan 0.000 0.439 133 K N 2.529 123.194 120.400 0.443 0.000 2.276 133 K HA 0.567 4.886 4.320 -0.001 0.000 0.285 133 K C 0.354 177.133 176.600 0.299 0.000 1.062 133 K CA -0.174 56.368 56.287 0.426 0.000 0.918 133 K CB 0.096 32.874 32.500 0.464 0.000 1.055 133 K HN 0.713 nan 8.250 nan 0.000 0.477 134 E N 0.000 120.383 120.200 0.305 0.000 2.725 134 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 134 E CA 0.000 56.536 56.400 0.226 0.000 0.976 134 E CB 0.000 29.811 29.700 0.185 0.000 0.812 134 E HN 0.000 nan 8.360 nan 0.000 0.440