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 3i1n_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 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 Y N 1.180 121.497 120.300 0.028 0.000 2.633 2 Y HA 1.068 5.618 4.550 0.000 0.000 0.339 2 Y C -0.632 175.296 175.900 0.046 0.000 1.045 2 Y CA -0.762 57.360 58.100 0.038 0.000 1.098 2 Y CB 0.894 39.380 38.460 0.043 0.000 1.296 2 Y HN 0.776 nan 8.280 nan 0.000 0.494 3 A N 0.768 123.754 122.820 0.277 0.000 2.486 3 A HA 0.887 5.207 4.320 -0.000 0.000 0.289 3 A C -1.089 176.693 177.584 0.331 0.000 1.176 3 A CA -0.332 51.843 52.037 0.229 0.000 0.757 3 A CB 1.413 20.483 19.000 0.117 0.000 1.337 3 A HN 1.545 nan 8.150 nan 0.000 0.423 4 V N -1.712 118.376 119.914 0.290 0.000 2.823 4 V HA 0.985 5.105 4.120 -0.000 0.000 0.312 4 V C -0.852 175.456 176.094 0.358 0.000 1.072 4 V CA -0.817 61.657 62.300 0.291 0.000 0.937 4 V CB 1.096 33.035 31.823 0.194 0.000 1.013 4 V HN 1.743 nan 8.190 nan 0.000 0.430 5 F N 0.729 120.707 119.950 0.047 0.000 2.650 5 F HA 0.742 5.269 4.527 -0.000 0.000 0.310 5 F C -0.963 174.855 175.800 0.029 0.000 1.112 5 F CA -1.141 56.856 58.000 -0.005 0.000 0.986 5 F CB 1.730 40.644 39.000 -0.145 0.000 1.285 5 F HN 0.719 nan 8.300 nan 0.000 0.440 6 Q N 2.033 121.799 119.800 -0.056 0.000 2.296 6 Q HA 0.507 4.847 4.340 -0.000 0.000 0.262 6 Q C 0.145 176.047 176.000 -0.164 0.000 0.981 6 Q CA 0.823 56.562 55.803 -0.106 0.000 0.905 6 Q CB 1.520 30.297 28.738 0.066 0.000 1.186 6 Q HN 0.900 nan 8.270 nan 0.000 0.399 7 S N 1.580 117.143 115.700 -0.228 0.000 2.692 7 S HA 0.259 4.729 4.470 -0.000 0.000 0.269 7 S C 1.021 175.648 174.600 0.045 0.000 1.080 7 S CA 0.406 58.558 58.200 -0.080 0.000 1.058 7 S CB 0.287 63.309 63.200 -0.298 0.000 0.982 7 S HN 0.708 nan 8.310 nan 0.000 0.534 8 G N -0.257 108.578 108.800 0.058 0.000 3.062 8 G HA2 0.477 4.437 3.960 -0.000 0.000 0.228 8 G HA3 0.477 4.437 3.960 -0.000 0.000 0.228 8 G C 0.991 175.925 174.900 0.058 0.000 1.094 8 G CA 0.249 45.397 45.100 0.080 0.000 0.782 8 G HN 1.407 nan 8.290 nan 0.000 0.541 9 G N -0.510 108.311 108.800 0.036 0.000 2.148 9 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.203 9 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.203 9 G C 0.034 174.923 174.900 -0.018 0.000 0.993 9 G CA 0.285 45.397 45.100 0.020 0.000 0.661 9 G HN 0.682 nan 8.290 nan 0.000 0.518 10 K N -0.632 119.740 120.400 -0.046 0.000 2.499 10 K HA 0.788 5.108 4.320 -0.000 0.000 0.277 10 K C -0.173 176.252 176.600 -0.293 0.000 1.025 10 K CA -0.775 55.414 56.287 -0.163 0.000 0.900 10 K CB 1.108 33.487 32.500 -0.202 0.000 1.494 10 K HN 0.223 nan 8.250 nan 0.000 0.442 11 Q N 0.048 119.546 119.800 -0.502 0.000 2.495 11 Q HA 0.607 4.947 4.340 -0.000 0.000 0.283 11 Q C -1.275 174.173 176.000 -0.920 0.000 1.097 11 Q CA -1.095 54.409 55.803 -0.498 0.000 0.836 11 Q CB 2.136 30.744 28.738 -0.216 0.000 1.426 11 Q HN 0.555 nan 8.270 nan 0.000 0.459 12 H N -0.425 118.475 119.070 -0.283 0.000 3.188 12 H HA 0.233 4.789 4.556 -0.000 0.000 0.325 12 H C -1.433 173.884 175.328 -0.018 0.000 1.033 12 H CA -0.536 55.397 56.048 -0.191 0.000 1.443 12 H CB 1.110 30.677 29.762 -0.326 0.000 1.968 12 H HN 0.298 nan 8.280 nan 0.000 0.449 13 R N 2.459 123.000 120.500 0.069 0.000 2.390 13 R HA 0.644 4.984 4.340 -0.000 0.000 0.291 13 R C -1.119 175.253 176.300 0.119 0.000 1.070 13 R CA -0.495 55.647 56.100 0.070 0.000 1.014 13 R CB 0.756 30.986 30.300 -0.117 0.000 1.007 13 R HN 0.419 nan 8.270 nan 0.000 0.466 14 V N 2.490 122.514 119.914 0.184 0.000 3.077 14 V HA 0.411 4.531 4.120 -0.000 0.000 0.299 14 V C -1.425 174.772 176.094 0.172 0.000 1.276 14 V CA -0.449 61.957 62.300 0.177 0.000 0.993 14 V CB 2.972 34.939 31.823 0.239 0.000 1.076 14 V HN 0.926 nan 8.190 nan 0.000 0.434 15 S N 2.360 118.132 115.700 0.120 0.000 2.549 15 S HA 0.504 4.974 4.470 -0.000 0.000 0.280 15 S C -1.085 173.553 174.600 0.064 0.000 1.109 15 S CA -0.833 57.432 58.200 0.107 0.000 0.905 15 S CB 1.886 65.154 63.200 0.113 0.000 1.081 15 S HN 0.950 nan 8.310 nan 0.000 0.477 16 E N 0.229 120.457 120.200 0.046 0.000 2.384 16 E HA 0.474 4.824 4.350 -0.000 0.000 0.266 16 E C 0.973 177.590 176.600 0.029 0.000 1.012 16 E CA 0.023 56.440 56.400 0.027 0.000 0.901 16 E CB 0.035 29.744 29.700 0.015 0.000 0.967 16 E HN 0.945 nan 8.360 nan 0.000 0.435 17 G N 2.397 111.212 108.800 0.025 0.000 2.194 17 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.236 17 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.236 17 G C 0.091 175.010 174.900 0.031 0.000 0.987 17 G CA 0.315 45.431 45.100 0.026 0.000 0.635 17 G HN 0.764 nan 8.290 nan 0.000 0.520 18 Q N 1.157 120.980 119.800 0.038 0.000 2.243 18 Q HA 0.609 4.949 4.340 -0.000 0.000 0.252 18 Q C -0.451 175.576 176.000 0.046 0.000 0.909 18 Q CA -0.078 55.750 55.803 0.042 0.000 0.922 18 Q CB 0.830 29.600 28.738 0.052 0.000 1.215 18 Q HN 0.180 nan 8.270 nan 0.000 0.427 19 T N 3.458 118.037 114.554 0.042 0.000 2.837 19 T HA 0.487 4.837 4.350 -0.000 0.000 0.285 19 T C -0.513 174.216 174.700 0.047 0.000 0.984 19 T CA -0.588 61.539 62.100 0.046 0.000 1.049 19 T CB 1.190 70.082 68.868 0.040 0.000 0.947 19 T HN 0.555 nan 8.240 nan 0.000 0.472 20 V N 1.631 121.578 119.914 0.055 0.000 3.007 20 V HA 0.730 4.850 4.120 -0.000 0.000 0.311 20 V C -0.707 175.409 176.094 0.037 0.000 1.120 20 V CA -1.446 60.880 62.300 0.044 0.000 0.980 20 V CB 2.086 33.933 31.823 0.040 0.000 1.033 20 V HN 0.827 nan 8.190 nan 0.000 0.429 21 R N 2.962 123.476 120.500 0.023 0.000 2.265 21 R HA 0.787 5.127 4.340 -0.000 0.000 0.319 21 R C -1.294 175.037 176.300 0.051 0.000 1.006 21 R CA -0.540 55.579 56.100 0.033 0.000 0.880 21 R CB 1.068 31.334 30.300 -0.056 0.000 1.077 21 R HN 0.885 nan 8.270 nan 0.000 0.454 22 L N 2.538 123.813 121.223 0.086 0.000 2.354 22 L HA 0.419 4.759 4.340 -0.000 0.000 0.264 22 L C 0.100 177.055 176.870 0.143 0.000 1.008 22 L CA -1.241 53.642 54.840 0.072 0.000 0.819 22 L CB 1.904 43.983 42.059 0.033 0.000 1.339 22 L HN 0.500 nan 8.230 nan 0.000 0.420 23 E N 1.761 122.044 120.200 0.138 0.000 2.508 23 E HA -0.073 4.277 4.350 -0.000 0.000 0.266 23 E C -0.225 176.459 176.600 0.140 0.000 1.010 23 E CA 0.277 56.771 56.400 0.156 0.000 0.955 23 E CB 0.531 30.308 29.700 0.128 0.000 0.946 23 E HN 0.335 nan 8.360 nan 0.000 0.454 24 K N 2.465 122.955 120.400 0.150 0.000 2.491 24 K HA -0.068 4.252 4.320 -0.000 0.000 0.279 24 K C -0.457 176.177 176.600 0.056 0.000 1.026 24 K CA -0.190 56.151 56.287 0.090 0.000 1.070 24 K CB 0.227 32.787 32.500 0.100 0.000 0.887 24 K HN 0.138 nan 8.250 nan 0.000 0.481 25 L N 3.746 124.985 121.223 0.026 0.000 2.375 25 L HA 0.150 4.490 4.340 -0.000 0.000 0.268 25 L C 1.156 178.095 176.870 0.115 0.000 1.058 25 L CA 0.218 55.096 54.840 0.063 0.000 0.803 25 L CB 1.360 43.456 42.059 0.061 0.000 1.212 25 L HN 0.695 nan 8.230 nan 0.000 0.451 26 D N 0.535 120.975 120.400 0.068 0.000 2.333 26 D HA 0.056 4.696 4.640 -0.000 0.000 0.208 26 D C 0.691 177.016 176.300 0.041 0.000 0.984 26 D CA 0.291 54.313 54.000 0.038 0.000 0.873 26 D CB 0.337 41.131 40.800 -0.010 0.000 0.935 26 D HN 0.186 nan 8.370 nan 0.000 0.521 27 I N 2.133 122.737 120.570 0.057 0.000 2.996 27 I HA -0.120 4.050 4.170 -0.000 0.000 0.311 27 I C 1.272 177.441 176.117 0.085 0.000 1.219 27 I CA -0.347 60.982 61.300 0.048 0.000 1.452 27 I CB -0.886 37.135 38.000 0.035 0.000 1.319 27 I HN -0.165 nan 8.210 nan 0.000 0.564 28 A N 5.321 128.149 122.820 0.014 0.000 2.366 28 A HA 0.240 4.560 4.320 -0.000 0.000 0.250 28 A C 1.387 178.984 177.584 0.022 0.000 1.099 28 A CA -0.021 51.998 52.037 -0.031 0.000 0.794 28 A CB -0.139 18.834 19.000 -0.044 0.000 1.056 28 A HN 0.828 nan 8.150 nan 0.000 0.499 29 T N 0.033 114.568 114.554 -0.032 0.000 3.077 29 T HA 0.156 4.506 4.350 -0.000 0.000 0.269 29 T C 1.062 175.808 174.700 0.076 0.000 1.146 29 T CA 1.475 63.594 62.100 0.031 0.000 1.091 29 T CB -0.082 68.772 68.868 -0.024 0.000 0.892 29 T HN 1.176 nan 8.240 nan 0.000 0.533 30 G N 0.107 108.935 108.800 0.046 0.000 5.070 30 G HA2 0.224 4.184 3.960 -0.000 0.000 0.249 30 G HA3 0.224 4.184 3.960 -0.000 0.000 0.249 30 G C -0.042 174.871 174.900 0.021 0.000 0.931 30 G CA -0.444 44.679 45.100 0.039 0.000 0.753 30 G HN 0.314 nan 8.290 nan 0.000 0.320 31 E N 0.297 120.507 120.200 0.017 0.000 3.655 31 E HA 0.504 4.854 4.350 -0.000 0.000 0.280 31 E C -0.423 176.169 176.600 -0.014 0.000 1.425 31 E CA -0.026 56.371 56.400 -0.004 0.000 1.341 31 E CB 0.592 30.284 29.700 -0.013 0.000 1.349 31 E HN 0.066 nan 8.360 nan 0.000 0.775 32 T N 0.983 115.514 114.554 -0.038 0.000 2.881 32 T HA 0.343 4.693 4.350 -0.000 0.000 0.291 32 T C -0.416 174.217 174.700 -0.111 0.000 0.990 32 T CA -0.702 61.361 62.100 -0.062 0.000 0.976 32 T CB 1.121 69.956 68.868 -0.056 0.000 0.970 32 T HN 0.349 nan 8.240 nan 0.000 0.438 33 V N 0.934 120.746 119.914 -0.171 0.000 2.837 33 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 33 V C -0.380 175.474 176.094 -0.400 0.000 1.059 33 V CA -0.691 61.421 62.300 -0.314 0.000 1.004 33 V CB 1.806 33.350 31.823 -0.465 0.000 1.045 33 V HN 0.917 nan 8.190 nan 0.000 0.465 34 E N 2.211 122.132 120.200 -0.466 0.000 2.216 34 E HA 0.459 4.809 4.350 -0.000 0.000 0.260 34 E C -1.802 174.524 176.600 -0.456 0.000 0.880 34 E CA -0.604 55.579 56.400 -0.362 0.000 0.765 34 E CB 1.429 31.012 29.700 -0.194 0.000 1.174 34 E HN 0.712 nan 8.360 nan 0.000 0.417 35 F N 2.499 122.360 119.950 -0.149 0.000 2.368 35 F HA 0.304 4.831 4.527 -0.000 0.000 0.362 35 F C 0.972 176.695 175.800 -0.128 0.000 1.137 35 F CA -0.310 57.610 58.000 -0.134 0.000 1.161 35 F CB 1.245 40.091 39.000 -0.256 0.000 1.265 35 F HN 0.542 nan 8.300 nan 0.000 0.530 36 A N 2.366 125.193 122.820 0.011 0.000 2.379 36 A HA 0.266 4.586 4.320 -0.000 0.000 0.236 36 A C 0.115 177.635 177.584 -0.106 0.000 1.272 36 A CA -0.167 51.844 52.037 -0.045 0.000 0.886 36 A CB -0.610 18.356 19.000 -0.056 0.000 0.962 36 A HN 0.559 nan 8.150 nan 0.000 0.504 37 E N 0.077 120.179 120.200 -0.164 0.000 3.108 37 E HA 0.396 4.746 4.350 -0.000 0.000 0.228 37 E C -0.430 176.037 176.600 -0.223 0.000 1.176 37 E CA -0.723 55.396 56.400 -0.468 0.000 0.881 37 E CB -0.409 28.584 29.700 -1.179 0.000 1.354 37 E HN 0.287 nan 8.360 nan 0.000 0.400 38 V N 0.741 120.654 119.914 -0.001 0.000 2.785 38 V HA 0.446 4.566 4.120 -0.000 0.000 0.300 38 V C 0.416 176.644 176.094 0.223 0.000 1.062 38 V CA -0.621 61.757 62.300 0.129 0.000 1.029 38 V CB 0.877 32.759 31.823 0.098 0.000 1.024 38 V HN 0.658 nan 8.190 nan 0.000 0.477 39 L N 2.358 123.737 121.223 0.260 0.000 2.808 39 L HA 0.626 4.966 4.340 -0.000 0.000 0.246 39 L C 0.260 177.235 176.870 0.176 0.000 1.153 39 L CA 0.076 55.082 54.840 0.277 0.000 0.956 39 L CB 0.031 42.267 42.059 0.296 0.000 1.270 39 L HN 0.774 nan 8.230 nan 0.000 0.528 40 M N 1.345 121.038 119.600 0.155 0.000 2.447 40 M HA 0.487 4.967 4.480 -0.000 0.000 0.292 40 M C -2.434 173.911 176.300 0.074 0.000 1.083 40 M CA -0.222 55.146 55.300 0.112 0.000 0.907 40 M CB 2.556 35.245 32.600 0.148 0.000 1.829 40 M HN 0.049 nan 8.290 nan 0.000 0.518 41 I N 3.076 123.641 120.570 -0.008 0.000 2.686 41 I HA 0.890 5.060 4.170 -0.000 0.000 0.295 41 I C -0.760 175.226 176.117 -0.217 0.000 1.114 41 I CA -0.821 60.421 61.300 -0.098 0.000 1.038 41 I CB 2.251 40.220 38.000 -0.051 0.000 1.238 41 I HN 0.786 nan 8.210 nan 0.000 0.420 42 A N 4.627 127.179 122.820 -0.446 0.000 2.422 42 A HA 0.753 5.073 4.320 -0.000 0.000 0.302 42 A C -1.292 176.071 177.584 -0.368 0.000 1.041 42 A CA -0.458 51.270 52.037 -0.514 0.000 0.708 42 A CB 1.760 20.181 19.000 -0.964 0.000 1.257 42 A HN 0.891 nan 8.150 nan 0.000 0.414 43 N N 0.391 118.977 118.700 -0.190 0.000 3.005 43 N HA 0.419 5.159 4.740 -0.000 0.000 0.242 43 N C 1.432 176.914 175.510 -0.048 0.000 1.583 43 N CA -0.181 52.809 53.050 -0.100 0.000 0.978 43 N CB 0.472 38.919 38.487 -0.067 0.000 2.453 43 N HN 0.619 nan 8.380 nan 0.000 0.377 44 G N -0.374 108.410 108.800 -0.027 0.000 2.421 44 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.217 44 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.217 44 G C 0.008 174.900 174.900 -0.014 0.000 1.143 44 G CA 1.050 46.144 45.100 -0.010 0.000 0.784 44 G HN 0.294 nan 8.290 nan 0.000 0.541 45 E N 0.264 120.449 120.200 -0.026 0.000 2.260 45 E HA 0.269 4.619 4.350 -0.000 0.000 0.266 45 E C -0.896 175.680 176.600 -0.039 0.000 0.887 45 E CA -0.491 55.895 56.400 -0.023 0.000 0.777 45 E CB 2.224 31.916 29.700 -0.014 0.000 1.205 45 E HN 0.403 nan 8.360 nan 0.000 0.414 46 E N 1.772 121.949 120.200 -0.038 0.000 2.299 46 E HA 0.485 4.835 4.350 -0.000 0.000 0.260 46 E C -1.126 175.457 176.600 -0.028 0.000 0.944 46 E CA -0.948 55.417 56.400 -0.058 0.000 0.815 46 E CB 1.750 31.399 29.700 -0.085 0.000 1.252 46 E HN 0.095 nan 8.360 nan 0.000 0.418 47 V N 2.633 122.530 119.914 -0.028 0.000 2.350 47 V HA 0.262 4.382 4.120 -0.000 0.000 0.285 47 V C -0.923 175.181 176.094 0.017 0.000 1.014 47 V CA -0.888 61.410 62.300 -0.003 0.000 0.831 47 V CB 1.006 32.828 31.823 -0.001 0.000 1.000 47 V HN 0.569 nan 8.190 nan 0.000 0.433 48 K N 5.580 125.995 120.400 0.025 0.000 2.211 48 K HA 0.530 4.850 4.320 -0.000 0.000 0.275 48 K C -0.050 176.574 176.600 0.039 0.000 1.024 48 K CA -0.695 55.615 56.287 0.039 0.000 0.887 48 K CB 0.621 33.142 32.500 0.034 0.000 1.084 48 K HN 0.684 nan 8.250 nan 0.000 0.463 49 I N 0.523 121.126 120.570 0.055 0.000 3.076 49 I HA -0.057 4.113 4.170 -0.000 0.000 0.287 49 I C 1.053 177.179 176.117 0.016 0.000 1.204 49 I CA 0.204 61.535 61.300 0.051 0.000 1.370 49 I CB -0.484 37.554 38.000 0.064 0.000 1.444 49 I HN 0.786 nan 8.210 nan 0.000 0.549 50 G N 6.279 115.088 108.800 0.016 0.000 2.586 50 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.218 50 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.218 50 G C 0.884 175.775 174.900 -0.014 0.000 1.216 50 G CA 1.505 46.607 45.100 0.003 0.000 0.786 50 G HN 0.766 nan 8.290 nan 0.000 0.583 51 V N -1.711 118.191 119.914 -0.020 0.000 3.882 51 V HA 0.514 4.634 4.120 -0.000 0.000 0.271 51 V C -2.310 173.720 176.094 -0.107 0.000 1.026 51 V CA -1.897 60.369 62.300 -0.057 0.000 0.841 51 V CB 0.334 32.130 31.823 -0.045 0.000 1.206 51 V HN 0.167 nan 8.190 nan 0.000 0.404 52 P HA 0.451 nan 4.420 nan 0.000 0.278 52 P C -1.219 175.885 177.300 -0.327 0.000 1.238 52 P CA 0.128 62.941 63.100 -0.478 0.000 0.794 52 P CB -0.006 31.114 31.700 -0.967 0.000 0.955 53 F N -1.819 118.157 119.950 0.044 0.000 2.133 53 F HA -0.178 4.349 4.527 -0.000 0.000 0.502 53 F C 0.098 175.922 175.800 0.040 0.000 1.268 53 F CA -0.831 57.200 58.000 0.050 0.000 1.610 53 F CB -1.979 37.053 39.000 0.053 0.000 2.584 53 F HN 0.224 nan 8.300 nan 0.000 0.723 54 V N 4.609 124.666 119.914 0.238 0.000 2.364 54 V HA 0.380 4.500 4.120 -0.000 0.000 0.272 54 V C 1.171 177.324 176.094 0.099 0.000 1.036 54 V CA 0.049 62.427 62.300 0.130 0.000 0.880 54 V CB 1.150 33.030 31.823 0.095 0.000 0.991 54 V HN 0.944 nan 8.190 nan 0.000 0.460 55 D N 5.693 126.141 120.400 0.080 0.000 1.686 55 D HA -0.341 4.299 4.640 -0.000 0.000 0.614 55 D C 1.310 177.641 176.300 0.051 0.000 0.720 55 D CA 2.340 56.375 54.000 0.059 0.000 1.723 55 D CB -1.000 39.824 40.800 0.039 0.000 0.449 55 D HN 0.955 nan 8.370 nan 0.000 0.294 56 G N 0.423 109.244 108.800 0.035 0.000 3.284 56 G HA2 0.422 4.382 3.960 -0.000 0.000 0.236 56 G HA3 0.422 4.382 3.960 -0.000 0.000 0.236 56 G C 0.747 175.657 174.900 0.017 0.000 1.158 56 G CA 0.273 45.386 45.100 0.022 0.000 0.774 56 G HN 0.644 nan 8.290 nan 0.000 0.545 57 G N -0.047 108.770 108.800 0.029 0.000 2.313 57 G HA2 0.410 4.370 3.960 -0.000 0.000 0.250 57 G HA3 0.410 4.370 3.960 -0.000 0.000 0.250 57 G C -0.727 174.177 174.900 0.008 0.000 1.281 57 G CA 0.236 45.351 45.100 0.025 0.000 0.917 57 G HN 0.762 nan 8.290 nan 0.000 0.501 58 V N 4.169 124.082 119.914 -0.003 0.000 2.969 58 V HA 0.671 4.791 4.120 -0.000 0.000 0.304 58 V C -1.014 175.064 176.094 -0.025 0.000 1.192 58 V CA -1.040 61.250 62.300 -0.016 0.000 0.962 58 V CB 1.906 33.713 31.823 -0.025 0.000 1.045 58 V HN 0.650 nan 8.190 nan 0.000 0.428 59 I N 5.753 126.304 120.570 -0.032 0.000 2.436 59 I HA 0.534 4.704 4.170 -0.000 0.000 0.289 59 I C -0.251 175.839 176.117 -0.045 0.000 1.010 59 I CA -0.676 60.588 61.300 -0.060 0.000 1.098 59 I CB 2.036 39.931 38.000 -0.174 0.000 1.266 59 I HN 0.538 nan 8.210 nan 0.000 0.434 60 K N 5.118 125.486 120.400 -0.054 0.000 2.159 60 K HA 0.861 5.181 4.320 -0.000 0.000 0.266 60 K C -0.860 175.715 176.600 -0.043 0.000 0.975 60 K CA -0.551 55.695 56.287 -0.068 0.000 0.865 60 K CB 2.284 34.749 32.500 -0.058 0.000 1.087 60 K HN 0.677 nan 8.250 nan 0.000 0.446 61 A N 2.207 124.996 122.820 -0.052 0.000 2.572 61 A HA 0.378 4.698 4.320 -0.000 0.000 0.295 61 A C -1.522 176.052 177.584 -0.017 0.000 1.072 61 A CA -0.932 51.105 52.037 -0.001 0.000 0.691 61 A CB 1.222 20.273 19.000 0.085 0.000 1.291 61 A HN 0.825 nan 8.150 nan 0.000 0.404 62 E N 0.733 120.938 120.200 0.009 0.000 2.166 62 E HA 0.559 4.909 4.350 -0.000 0.000 0.275 62 E C -0.012 176.610 176.600 0.037 0.000 0.941 62 E CA -0.848 55.558 56.400 0.010 0.000 0.784 62 E CB 1.793 31.499 29.700 0.011 0.000 1.115 62 E HN 1.169 nan 8.360 nan 0.000 0.399 63 V N 1.866 121.805 119.914 0.042 0.000 2.963 63 V HA 0.257 4.377 4.120 -0.000 0.000 0.306 63 V C -0.263 175.878 176.094 0.079 0.000 1.077 63 V CA -0.176 62.165 62.300 0.067 0.000 1.124 63 V CB 1.111 32.992 31.823 0.096 0.000 0.987 63 V HN 0.612 nan 8.190 nan 0.000 0.487 64 V N 5.238 125.207 119.914 0.091 0.000 2.670 64 V HA 0.736 4.856 4.120 -0.000 0.000 0.258 64 V C 0.137 176.305 176.094 0.123 0.000 0.906 64 V CA 0.126 62.483 62.300 0.094 0.000 0.887 64 V CB -0.044 31.826 31.823 0.079 0.000 1.059 64 V HN 2.356 nan 8.190 nan 0.000 0.484 65 A N 2.480 125.393 122.820 0.154 0.000 2.435 65 A HA -0.094 4.226 4.320 -0.000 0.000 0.686 65 A C -0.268 177.425 177.584 0.183 0.000 0.138 65 A CA 0.114 52.259 52.037 0.180 0.000 0.025 65 A CB -0.947 18.145 19.000 0.152 0.000 3.974 65 A HN 0.821 nan 8.150 nan 0.000 0.548 66 H N 0.392 119.462 119.070 -0.000 0.000 2.570 66 H HA 0.766 5.322 4.556 -0.000 0.000 0.342 66 H C 0.847 175.981 175.328 -0.324 0.000 1.245 66 H CA 0.174 56.149 56.048 -0.122 0.000 1.318 66 H CB 1.921 31.665 29.762 -0.030 0.000 1.694 66 H HN 1.695 nan 8.280 nan 0.000 0.592 67 G N -0.033 108.354 108.800 -0.689 0.000 2.321 67 G HA2 0.271 4.231 3.960 -0.000 0.000 0.296 67 G HA3 0.271 4.231 3.960 -0.000 0.000 0.296 67 G C -1.584 172.696 174.900 -1.034 0.000 1.287 67 G CA -0.896 43.711 45.100 -0.821 0.000 0.846 67 G HN 0.441 nan 8.290 nan 0.000 0.508 68 R N -0.585 119.668 120.500 -0.412 0.000 2.686 68 R HA 0.613 4.953 4.340 -0.000 0.000 0.286 68 R C 0.536 176.944 176.300 0.180 0.000 0.969 68 R CA -0.362 55.577 56.100 -0.269 0.000 0.898 68 R CB 2.165 32.032 30.300 -0.722 0.000 1.183 68 R HN 0.853 nan 8.270 nan 0.000 0.456 69 G N 0.875 109.753 108.800 0.131 0.000 2.683 69 G HA2 0.011 3.971 3.960 -0.000 0.000 0.260 69 G HA3 0.011 3.971 3.960 -0.000 0.000 0.260 69 G C -0.435 174.445 174.900 -0.032 0.000 1.238 69 G CA -0.458 44.661 45.100 0.032 0.000 0.934 69 G HN 0.527 nan 8.290 nan 0.000 0.534 70 E N 0.170 120.349 120.200 -0.034 0.000 2.290 70 E HA 0.107 4.457 4.350 -0.000 0.000 0.277 70 E C 0.244 176.824 176.600 -0.034 0.000 1.035 70 E CA -0.229 56.150 56.400 -0.036 0.000 0.873 70 E CB 0.996 30.679 29.700 -0.028 0.000 1.029 70 E HN 0.356 nan 8.360 nan 0.000 0.419 71 K N 1.760 122.132 120.400 -0.046 0.000 2.604 71 K HA -0.091 4.229 4.320 -0.000 0.000 0.278 71 K C -0.611 175.990 176.600 0.003 0.000 0.975 71 K CA 0.301 56.569 56.287 -0.031 0.000 1.066 71 K CB 0.413 32.895 32.500 -0.030 0.000 0.840 71 K HN 0.284 nan 8.250 nan 0.000 0.491 72 V N 3.794 123.731 119.914 0.037 0.000 2.709 72 V HA 0.421 4.541 4.120 -0.000 0.000 0.308 72 V C -1.244 174.880 176.094 0.051 0.000 1.062 72 V CA -0.994 61.334 62.300 0.046 0.000 0.901 72 V CB 1.860 33.725 31.823 0.070 0.000 1.003 72 V HN 0.644 nan 8.190 nan 0.000 0.425 73 K N 4.977 125.394 120.400 0.028 0.000 2.249 73 K HA 0.511 4.831 4.320 -0.000 0.000 0.280 73 K C -0.868 175.747 176.600 0.024 0.000 1.033 73 K CA -0.194 56.107 56.287 0.023 0.000 0.946 73 K CB 1.404 33.909 32.500 0.008 0.000 1.005 73 K HN 0.666 nan 8.250 nan 0.000 0.469 74 I N 3.136 123.722 120.570 0.026 0.000 2.328 74 I HA 0.131 4.301 4.170 -0.000 0.000 0.287 74 I C -0.404 175.725 176.117 0.020 0.000 1.012 74 I CA -0.529 60.783 61.300 0.021 0.000 1.195 74 I CB 1.503 39.515 38.000 0.020 0.000 1.350 74 I HN 0.107 nan 8.210 nan 0.000 0.464 75 V N 7.140 127.068 119.914 0.024 0.000 2.459 75 V HA 0.519 4.639 4.120 -0.000 0.000 0.295 75 V C -0.187 175.944 176.094 0.063 0.000 1.029 75 V CA -0.920 61.398 62.300 0.031 0.000 0.874 75 V CB 1.729 33.564 31.823 0.021 0.000 0.985 75 V HN 0.563 nan 8.190 nan 0.000 0.438 76 K N 5.114 125.558 120.400 0.073 0.000 2.463 76 K HA 0.612 4.932 4.320 -0.000 0.000 0.255 76 K C -1.455 175.245 176.600 0.166 0.000 0.942 76 K CA -0.420 55.944 56.287 0.128 0.000 0.814 76 K CB 2.576 35.158 32.500 0.136 0.000 1.122 76 K HN 0.572 nan 8.250 nan 0.000 0.425 77 F N 2.164 122.150 119.950 0.061 0.000 2.585 77 F HA 0.391 4.918 4.527 -0.000 0.000 0.319 77 F C -0.984 174.899 175.800 0.138 0.000 1.165 77 F CA -0.830 57.206 58.000 0.059 0.000 0.949 77 F CB 1.661 40.672 39.000 0.019 0.000 1.218 77 F HN 0.377 nan 8.300 nan 0.000 0.453 78 R N 6.056 126.327 120.500 -0.381 0.000 2.272 78 R HA 0.365 4.705 4.340 -0.000 0.000 0.323 78 R C -0.612 175.398 176.300 -0.484 0.000 1.002 78 R CA -0.760 55.186 56.100 -0.257 0.000 0.900 78 R CB 0.465 30.733 30.300 -0.053 0.000 1.151 78 R HN 0.746 nan 8.270 nan 0.000 0.507 79 R N 3.036 123.335 120.500 -0.335 0.000 2.640 79 R HA 0.061 4.401 4.340 -0.000 0.000 0.270 79 R C -0.259 175.974 176.300 -0.112 0.000 1.024 79 R CA 0.184 56.168 56.100 -0.193 0.000 1.085 79 R CB 0.352 30.699 30.300 0.078 0.000 0.963 79 R HN 0.822 nan 8.270 nan 0.000 0.426 80 R N -0.192 120.274 120.500 -0.057 0.000 3.862 80 R HA -0.144 4.196 4.340 -0.000 0.000 0.470 80 R C -0.113 176.183 176.300 -0.007 0.000 0.879 80 R CA 1.849 57.944 56.100 -0.009 0.000 1.508 80 R CB -0.999 29.301 30.300 -0.001 0.000 2.170 80 R HN 0.613 nan 8.270 nan 0.000 0.496 81 K N 1.023 121.399 120.400 -0.039 0.000 2.681 81 K HA 0.103 4.423 4.320 -0.000 0.000 0.211 81 K C -0.144 176.515 176.600 0.099 0.000 1.075 81 K CA -0.234 56.059 56.287 0.010 0.000 1.141 81 K CB -0.094 32.383 32.500 -0.039 0.000 0.896 81 K HN 0.335 nan 8.250 nan 0.000 0.470 82 H N 0.352 119.401 119.070 -0.034 0.000 2.557 82 H HA -0.283 4.273 4.556 0.000 0.000 0.319 82 H C -1.542 173.822 175.328 0.061 0.000 1.102 82 H CA 0.677 56.730 56.048 0.007 0.000 1.126 82 H CB -1.775 27.999 29.762 0.019 0.000 1.498 82 H HN 0.452 nan 8.280 nan 0.000 0.411 83 Y N 0.682 120.857 120.300 -0.208 0.000 2.479 83 Y HA 0.591 5.141 4.550 -0.000 0.000 0.338 83 Y C -1.164 174.620 175.900 -0.194 0.000 1.055 83 Y CA -0.375 57.598 58.100 -0.211 0.000 1.023 83 Y CB 1.128 39.491 38.460 -0.161 0.000 1.287 83 Y HN 0.514 nan 8.280 nan 0.000 0.447 84 R N 3.455 123.438 120.500 -0.863 0.000 2.833 84 R HA 0.591 4.931 4.340 -0.000 0.000 0.259 84 R C -2.426 173.556 176.300 -0.530 0.000 1.047 84 R CA -1.154 54.599 56.100 -0.578 0.000 0.916 84 R CB 1.506 31.824 30.300 0.030 0.000 1.259 84 R HN 0.662 nan 8.270 nan 0.000 0.482 85 K N 1.681 121.876 120.400 -0.343 0.000 2.546 85 K HA 0.402 4.722 4.320 -0.000 0.000 0.264 85 K C -1.322 175.233 176.600 -0.076 0.000 0.937 85 K CA -1.035 55.137 56.287 -0.191 0.000 0.833 85 K CB 2.682 35.072 32.500 -0.184 0.000 1.378 85 K HN 0.576 nan 8.250 nan 0.000 0.432 86 Q N 0.963 120.736 119.800 -0.046 0.000 2.348 86 Q HA 0.387 4.727 4.340 -0.000 0.000 0.271 86 Q C -1.548 174.449 176.000 -0.005 0.000 1.067 86 Q CA -0.864 54.929 55.803 -0.017 0.000 0.839 86 Q CB 2.465 31.193 28.738 -0.018 0.000 1.354 86 Q HN 0.577 nan 8.270 nan 0.000 0.447 87 Q N 0.707 120.513 119.800 0.010 0.000 2.327 87 Q HA 0.562 4.902 4.340 -0.000 0.000 0.265 87 Q C -1.562 174.463 176.000 0.042 0.000 0.993 87 Q CA -0.587 55.231 55.803 0.025 0.000 0.885 87 Q CB 1.676 30.432 28.738 0.031 0.000 1.379 87 Q HN 0.821 nan 8.270 nan 0.000 0.408 88 G N 1.921 110.749 108.800 0.047 0.000 2.371 88 G HA2 0.545 4.505 3.960 -0.000 0.000 0.326 88 G HA3 0.545 4.505 3.960 -0.000 0.000 0.326 88 G C -1.461 173.502 174.900 0.106 0.000 1.127 88 G CA -0.146 44.989 45.100 0.058 0.000 0.885 88 G HN 0.723 nan 8.290 nan 0.000 0.477 89 H N 0.477 119.546 119.070 -0.002 0.000 2.930 89 H HA 0.578 5.134 4.556 -0.000 0.000 0.371 89 H C 0.579 175.900 175.328 -0.011 0.000 1.169 89 H CA -0.879 55.170 56.048 0.001 0.000 1.157 89 H CB 1.894 31.664 29.762 0.014 0.000 1.789 89 H HN 0.390 nan 8.280 nan 0.000 0.547 90 R N 1.172 121.177 120.500 -0.826 0.000 2.191 90 R HA 0.125 4.465 4.340 -0.000 0.000 0.187 90 R C -0.632 175.401 176.300 -0.446 0.000 1.078 90 R CA 0.394 56.198 56.100 -0.494 0.000 1.139 90 R CB 0.415 30.501 30.300 -0.357 0.000 1.120 90 R HN 0.739 nan 8.270 nan 0.000 0.536 91 Q N -0.260 119.235 119.800 -0.509 0.000 2.207 91 Q HA -0.137 4.203 4.340 -0.000 0.000 0.273 91 Q C -1.734 174.290 176.000 0.040 0.000 0.995 91 Q CA 0.132 55.895 55.803 -0.067 0.000 0.561 91 Q CB -1.190 27.665 28.738 0.195 0.000 0.672 91 Q HN 0.230 nan 8.270 nan 0.000 0.320 92 W N 4.883 126.230 121.300 0.078 0.000 2.034 92 W HA 0.499 5.159 4.660 0.000 0.000 0.357 92 W C 0.749 177.378 176.519 0.184 0.000 1.326 92 W CA 1.072 58.450 57.345 0.055 0.000 1.318 92 W CB 0.452 29.909 29.460 -0.004 0.000 1.193 92 W HN 0.589 nan 8.180 nan 0.000 0.620 93 F N -1.059 119.095 119.950 0.339 0.000 2.725 93 F HA 0.599 5.126 4.527 -0.000 0.000 0.309 93 F C -0.781 175.056 175.800 0.062 0.000 1.132 93 F CA -1.470 56.624 58.000 0.157 0.000 0.957 93 F CB 0.610 39.661 39.000 0.086 0.000 1.286 93 F HN 0.251 nan 8.300 nan 0.000 0.440 94 T N -0.923 113.705 114.554 0.123 0.000 2.887 94 T HA 0.683 5.033 4.350 -0.000 0.000 0.288 94 T C -1.609 173.171 174.700 0.133 0.000 1.021 94 T CA -0.626 61.394 62.100 -0.134 0.000 1.000 94 T CB 1.982 70.544 68.868 -0.510 0.000 1.034 94 T HN 0.578 nan 8.240 nan 0.000 0.467 95 D N 1.714 122.190 120.400 0.127 0.000 2.308 95 D HA 0.535 5.175 4.640 -0.000 0.000 0.242 95 D C 0.022 176.379 176.300 0.096 0.000 1.059 95 D CA -0.335 53.750 54.000 0.142 0.000 0.830 95 D CB 1.801 42.706 40.800 0.175 0.000 1.161 95 D HN 0.724 nan 8.370 nan 0.000 0.494 96 V N -0.067 119.907 119.914 0.100 0.000 2.815 96 V HA 0.511 4.631 4.120 -0.000 0.000 0.314 96 V C 0.866 177.010 176.094 0.083 0.000 1.064 96 V CA -0.741 61.620 62.300 0.101 0.000 0.952 96 V CB 2.630 34.549 31.823 0.159 0.000 1.020 96 V HN 0.435 nan 8.190 nan 0.000 0.439 97 K N 1.588 122.028 120.400 0.065 0.000 2.334 97 K HA 0.378 4.698 4.320 -0.000 0.000 0.195 97 K C -0.126 176.499 176.600 0.041 0.000 1.045 97 K CA 0.132 56.449 56.287 0.050 0.000 1.004 97 K CB 0.208 32.733 32.500 0.041 0.000 0.837 97 K HN 0.724 nan 8.250 nan 0.000 0.510 98 I N 2.320 122.912 120.570 0.037 0.000 7.571 98 I HA -0.213 3.957 4.170 -0.000 0.000 0.126 98 I C 0.535 176.657 176.117 0.009 0.000 1.842 98 I CA 0.853 62.163 61.300 0.016 0.000 2.038 98 I CB -1.687 36.323 38.000 0.016 0.000 3.675 98 I HN 0.402 nan 8.210 nan 0.000 0.169 99 T N 0.773 115.326 114.554 -0.001 0.000 2.985 99 T HA 0.313 4.663 4.350 -0.000 0.000 0.254 99 T C 1.208 175.902 174.700 -0.010 0.000 1.021 99 T CA 0.704 62.802 62.100 -0.003 0.000 0.957 99 T CB 0.913 69.778 68.868 -0.005 0.000 1.047 99 T HN 0.711 nan 8.240 nan 0.000 0.511 100 G N 2.824 111.612 108.800 -0.020 0.000 3.056 100 G HA2 0.385 4.345 3.960 -0.000 0.000 0.175 100 G HA3 0.385 4.345 3.960 -0.000 0.000 0.175 100 G C 0.430 175.317 174.900 -0.022 0.000 1.894 100 G CA 0.093 45.177 45.100 -0.027 0.000 0.910 100 G HN 0.699 nan 8.290 nan 0.000 0.462 101 I N 0.421 120.973 120.570 -0.029 0.000 6.835 101 I HA -0.168 4.002 4.170 -0.000 0.000 0.126 101 I C -0.231 175.876 176.117 -0.018 0.000 1.824 101 I CA 0.192 61.480 61.300 -0.021 0.000 2.065 101 I CB -3.028 34.967 38.000 -0.009 0.000 3.539 101 I HN 0.083 nan 8.210 nan 0.000 0.178 102 S N 1.952 117.640 115.700 -0.019 0.000 2.405 102 S HA 0.623 5.093 4.470 -0.000 0.000 0.291 102 S C 1.183 175.775 174.600 -0.013 0.000 1.137 102 S CA -0.020 58.170 58.200 -0.016 0.000 1.061 102 S CB 1.392 64.581 63.200 -0.018 0.000 1.001 102 S HN 0.753 nan 8.310 nan 0.000 0.507 103 A N 0.000 122.812 122.820 -0.014 0.000 2.254 103 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 103 A CA 0.000 52.030 52.037 -0.012 0.000 0.836 103 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 103 A HN 0.000 nan 8.150 nan 0.000 0.486