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 1vow_1_S DATA FIRST_RESID 1 DATA SEQUENCE MFAIIQTGGK QYRVSEGDVI RVESLQGEAG DKVELKALFV GGEQTVFGED DATA SEQUENCE AGKYTVQAEV VEHGRGKKIY IRKYKSGVQY RRRTGHRQNF TAIKILGIQG 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 0.000 175.858 176.300 -0.737 0.000 1.140 1 M CA 0.000 55.047 55.300 -0.421 0.000 0.988 1 M CB 0.000 32.326 32.600 -0.457 0.000 1.302 2 F N 0.267 120.215 119.950 -0.004 0.000 3.016 2 F HA 0.809 5.336 4.527 0.000 0.000 0.324 2 F C -0.658 175.127 175.800 -0.026 0.000 1.196 2 F CA -1.096 56.901 58.000 -0.005 0.000 0.929 2 F CB 1.184 40.184 39.000 0.000 0.000 1.440 2 F HN -0.080 nan 8.300 nan 0.000 0.505 3 A N 0.144 123.082 122.820 0.197 0.000 2.540 3 A HA 0.806 5.126 4.320 0.000 0.000 0.297 3 A C -1.357 176.218 177.584 -0.015 0.000 1.056 3 A CA -0.241 51.818 52.037 0.036 0.000 0.700 3 A CB 0.966 19.966 19.000 0.001 0.000 1.280 3 A HN 0.543 nan 8.150 nan 0.000 0.398 4 I N 1.876 122.370 120.570 -0.127 0.000 3.621 4 I HA 0.603 4.773 4.170 0.000 0.000 0.271 4 I C 0.807 176.670 176.117 -0.423 0.000 0.643 4 I CA 0.250 61.455 61.300 -0.159 0.000 2.930 4 I CB -0.745 37.199 38.000 -0.095 0.000 1.514 4 I HN 1.235 nan 8.210 nan 0.000 0.526 5 I N -0.499 119.906 120.570 -0.275 0.000 8.578 5 I HA -0.314 3.856 4.170 0.000 0.000 0.126 5 I C -0.179 175.860 176.117 -0.130 0.000 1.730 5 I CA 0.473 61.639 61.300 -0.223 0.000 2.201 5 I CB -0.676 37.236 38.000 -0.147 0.000 3.628 5 I HN 0.687 nan 8.210 nan 0.000 0.217 6 Q N 2.519 122.305 119.800 -0.023 0.000 2.796 6 Q HA 0.600 4.940 4.340 0.000 0.000 0.178 6 Q C 0.099 176.175 176.000 0.126 0.000 1.063 6 Q CA 0.607 56.463 55.803 0.088 0.000 0.848 6 Q CB -0.312 28.461 28.738 0.059 0.000 3.016 6 Q HN 2.270 nan 8.270 nan 0.000 0.413 7 T N -5.049 109.568 114.554 0.105 0.000 0.544 7 T HA 0.053 4.403 4.350 0.000 0.000 0.774 7 T C 0.880 175.654 174.700 0.123 0.000 0.992 7 T CA 1.446 63.600 62.100 0.090 0.000 4.075 7 T CB -1.883 67.023 68.868 0.065 0.000 2.302 7 T HN 2.158 nan 8.240 nan 0.000 0.398 8 G N 2.716 111.568 108.800 0.087 0.000 3.548 8 G HA2 0.341 4.301 3.960 0.000 0.000 0.224 8 G HA3 0.341 4.301 3.960 0.000 0.000 0.224 8 G C 1.283 176.231 174.900 0.080 0.000 1.351 8 G CA 1.071 46.225 45.100 0.091 0.000 0.905 8 G HN 3.021 nan 8.290 nan 0.000 0.561 9 G N -1.347 107.512 108.800 0.097 0.000 2.348 9 G HA2 0.534 4.494 3.960 0.000 0.000 0.296 9 G HA3 0.534 4.494 3.960 0.000 0.000 0.296 9 G C -1.920 173.038 174.900 0.097 0.000 1.258 9 G CA 0.347 45.482 45.100 0.059 0.000 0.868 9 G HN 0.567 nan 8.290 nan 0.000 0.488 10 K N 0.807 121.222 120.400 0.025 0.000 2.450 10 K HA 0.604 4.924 4.320 0.000 0.000 0.257 10 K C -1.226 175.262 176.600 -0.186 0.000 0.953 10 K CA -0.531 55.783 56.287 0.044 0.000 0.844 10 K CB 1.650 34.207 32.500 0.095 0.000 1.103 10 K HN 0.494 nan 8.250 nan 0.000 0.429 11 Q N 4.207 123.653 119.800 -0.591 0.000 4.082 11 Q HA 0.170 4.510 4.340 0.000 0.000 0.180 11 Q C -1.775 173.771 176.000 -0.757 0.000 0.863 11 Q CA -0.157 55.327 55.803 -0.531 0.000 0.772 11 Q CB 0.312 28.790 28.738 -0.435 0.000 1.527 11 Q HN 0.567 nan 8.270 nan 0.000 0.441 12 Y N -0.667 119.635 120.300 0.002 0.000 2.693 12 Y HA 0.641 5.191 4.550 -0.000 0.000 0.331 12 Y C 1.341 177.242 175.900 0.002 0.000 1.092 12 Y CA -0.701 57.404 58.100 0.008 0.000 1.131 12 Y CB 1.682 40.150 38.460 0.013 0.000 1.318 12 Y HN 0.297 nan 8.280 nan 0.000 0.510 13 R N -1.619 119.020 120.500 0.231 0.000 1.579 13 R HA 0.036 4.376 4.340 0.000 0.000 0.029 13 R C -1.310 175.081 176.300 0.151 0.000 0.821 13 R CA 0.277 56.452 56.100 0.126 0.000 3.524 13 R CB -0.390 29.953 30.300 0.072 0.000 0.740 13 R HN 0.381 nan 8.270 nan 0.000 0.580 14 V N 3.002 123.018 119.914 0.169 0.000 2.790 14 V HA -0.086 4.034 4.120 0.000 0.000 0.304 14 V C 1.239 177.413 176.094 0.134 0.000 1.142 14 V CA 1.593 63.983 62.300 0.150 0.000 1.282 14 V CB 1.305 33.227 31.823 0.165 0.000 0.877 14 V HN 0.654 nan 8.190 nan 0.000 0.504 15 S N 0.990 116.754 115.700 0.107 0.000 2.684 15 S HA 0.169 4.639 4.470 0.000 0.000 0.268 15 S C 0.606 175.237 174.600 0.052 0.000 1.075 15 S CA 0.175 58.420 58.200 0.074 0.000 1.184 15 S CB 0.299 63.549 63.200 0.084 0.000 1.129 15 S HN 0.963 nan 8.310 nan 0.000 0.630 16 E N -0.276 119.960 120.200 0.061 0.000 2.321 16 E HA 0.142 4.492 4.350 0.000 0.000 0.158 16 E C 1.340 177.973 176.600 0.054 0.000 0.877 16 E CA 0.213 56.641 56.400 0.048 0.000 1.344 16 E CB -0.937 28.782 29.700 0.031 0.000 1.630 16 E HN 0.250 nan 8.360 nan 0.000 0.669 17 G N 1.923 110.763 108.800 0.068 0.000 2.535 17 G HA2 -0.154 3.806 3.960 0.000 0.000 0.218 17 G HA3 -0.154 3.806 3.960 0.000 0.000 0.218 17 G C 0.109 175.044 174.900 0.058 0.000 1.122 17 G CA 0.835 45.972 45.100 0.063 0.000 0.769 17 G HN 0.295 nan 8.290 nan 0.000 0.549 18 D N -0.982 119.456 120.400 0.063 0.000 4.478 18 D HA -0.136 4.504 4.640 0.000 0.000 0.238 18 D C -0.366 175.970 176.300 0.060 0.000 1.056 18 D CA 0.668 54.704 54.000 0.060 0.000 1.245 18 D CB -1.233 39.596 40.800 0.049 0.000 0.794 18 D HN 0.192 nan 8.370 nan 0.000 0.394 19 V N 2.351 122.306 119.914 0.068 0.000 2.925 19 V HA 0.423 4.543 4.120 0.000 0.000 0.311 19 V C 0.693 176.826 176.094 0.065 0.000 1.104 19 V CA -1.053 61.281 62.300 0.056 0.000 0.954 19 V CB 2.064 33.908 31.823 0.035 0.000 1.022 19 V HN 0.301 nan 8.190 nan 0.000 0.427 20 I N 4.096 124.703 120.570 0.062 0.000 2.648 20 I HA 0.240 4.410 4.170 0.000 0.000 0.284 20 I C 0.851 177.018 176.117 0.082 0.000 1.153 20 I CA 0.699 62.048 61.300 0.081 0.000 1.426 20 I CB -0.047 38.014 38.000 0.102 0.000 1.381 20 I HN 0.530 nan 8.210 nan 0.000 0.571 21 R N 3.731 124.292 120.500 0.101 0.000 2.948 21 R HA 0.632 4.972 4.340 0.000 0.000 0.216 21 R C 0.535 176.922 176.300 0.145 0.000 1.557 21 R CA -0.475 55.692 56.100 0.112 0.000 0.970 21 R CB 0.621 30.991 30.300 0.118 0.000 2.255 21 R HN 0.382 nan 8.270 nan 0.000 0.527 22 V N -0.209 119.779 119.914 0.122 0.000 4.182 22 V HA 0.320 4.440 4.120 0.000 0.000 0.169 22 V C 0.416 176.435 176.094 -0.125 0.000 1.250 22 V CA 0.097 62.447 62.300 0.083 0.000 1.451 22 V CB 0.042 31.972 31.823 0.178 0.000 1.621 22 V HN 0.554 nan 8.190 nan 0.000 0.423 23 E N -1.429 118.725 120.200 -0.078 0.000 2.238 23 E HA 0.522 4.872 4.350 0.000 0.000 0.252 23 E C -1.732 174.820 176.600 -0.080 0.000 1.317 23 E CA -0.281 56.055 56.400 -0.106 0.000 0.921 23 E CB 1.920 31.503 29.700 -0.194 0.000 1.626 23 E HN 0.469 nan 8.360 nan 0.000 0.488 24 S N 0.261 115.908 115.700 -0.087 0.000 2.565 24 S HA 0.339 4.809 4.470 0.000 0.000 0.269 24 S C 0.206 174.771 174.600 -0.057 0.000 1.153 24 S CA -0.661 57.490 58.200 -0.082 0.000 0.835 24 S CB 1.563 64.679 63.200 -0.140 0.000 1.122 24 S HN 0.427 nan 8.310 nan 0.000 0.462 25 L N 1.586 122.784 121.223 -0.041 0.000 1.848 25 L HA 0.189 4.529 4.340 0.000 0.000 0.225 25 L C 1.168 178.025 176.870 -0.023 0.000 1.106 25 L CA 1.666 56.490 54.840 -0.026 0.000 0.906 25 L CB -0.674 41.374 42.059 -0.019 0.000 0.914 25 L HN 0.875 nan 8.230 nan 0.000 0.476 26 Q N -1.447 118.342 119.800 -0.019 0.000 2.306 26 Q HA 0.372 4.712 4.340 0.000 0.000 0.241 26 Q C 0.354 176.343 176.000 -0.017 0.000 0.948 26 Q CA 0.578 56.374 55.803 -0.012 0.000 0.886 26 Q CB 0.901 29.634 28.738 -0.008 0.000 1.227 26 Q HN 0.730 nan 8.270 nan 0.000 0.457 27 G N 1.736 110.536 108.800 -0.001 0.000 2.144 27 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 27 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 27 G C -0.077 174.847 174.900 0.041 0.000 0.988 27 G CA 0.257 45.361 45.100 0.005 0.000 0.659 27 G HN 0.579 nan 8.290 nan 0.000 0.522 28 E N -0.649 119.587 120.200 0.060 0.000 2.803 28 E HA 0.795 5.145 4.350 0.000 0.000 0.250 28 E C 0.855 177.527 176.600 0.120 0.000 1.102 28 E CA 0.621 57.116 56.400 0.158 0.000 1.017 28 E CB 0.832 30.593 29.700 0.101 0.000 1.346 28 E HN 1.837 nan 8.360 nan 0.000 0.532 29 A N -0.367 122.513 122.820 0.101 0.000 2.108 29 A HA 0.242 4.562 4.320 0.000 0.000 0.270 29 A C 0.315 177.910 177.584 0.019 0.000 1.390 29 A CA 1.042 53.100 52.037 0.035 0.000 0.729 29 A CB -2.172 16.843 19.000 0.025 0.000 1.185 29 A HN 1.091 nan 8.150 nan 0.000 0.318 30 G N 1.334 110.124 108.800 -0.018 0.000 2.936 30 G HA2 0.546 4.506 3.960 0.000 0.000 0.227 30 G HA3 0.546 4.506 3.960 0.000 0.000 0.227 30 G C -0.031 174.831 174.900 -0.064 0.000 3.708 30 G CA 0.590 45.676 45.100 -0.025 0.000 0.519 30 G HN 0.992 nan 8.290 nan 0.000 0.369 31 D N 0.098 120.447 120.400 -0.084 0.000 3.950 31 D HA -0.253 4.387 4.640 0.000 0.000 0.421 31 D C 0.649 176.868 176.300 -0.136 0.000 0.630 31 D CA 1.992 55.936 54.000 -0.094 0.000 1.436 31 D CB -0.203 40.569 40.800 -0.047 0.000 0.636 31 D HN 0.521 nan 8.370 nan 0.000 0.381 32 K N -0.548 119.808 120.400 -0.074 0.000 2.525 32 K HA 0.515 4.835 4.320 0.000 0.000 0.254 32 K C 0.278 176.906 176.600 0.046 0.000 0.934 32 K CA -0.372 55.897 56.287 -0.031 0.000 0.802 32 K CB 2.757 35.253 32.500 -0.007 0.000 1.295 32 K HN 0.087 nan 8.250 nan 0.000 0.433 33 V N -0.063 119.927 119.914 0.127 0.000 3.408 33 V HA 0.092 4.212 4.120 0.000 0.000 0.263 33 V C -0.429 175.721 176.094 0.093 0.000 1.503 33 V CA -0.244 62.130 62.300 0.125 0.000 1.046 33 V CB -0.227 31.704 31.823 0.179 0.000 0.851 33 V HN 0.920 nan 8.190 nan 0.000 0.435 34 E N 1.116 121.382 120.200 0.109 0.000 7.597 34 E HA -0.099 4.251 4.350 0.000 0.000 0.453 34 E C -1.246 175.384 176.600 0.051 0.000 0.390 34 E CA 0.203 56.649 56.400 0.077 0.000 0.710 34 E CB -0.333 29.400 29.700 0.056 0.000 0.966 34 E HN 0.169 nan 8.360 nan 0.000 0.263 35 L N 1.621 122.871 121.223 0.044 0.000 2.505 35 L HA 0.735 5.075 4.340 0.000 0.000 0.259 35 L C -1.099 175.785 176.870 0.024 0.000 0.952 35 L CA -0.518 54.331 54.840 0.015 0.000 0.840 35 L CB 2.065 44.113 42.059 -0.018 0.000 1.358 35 L HN 0.698 nan 8.230 nan 0.000 0.409 36 K N 1.567 121.965 120.400 -0.004 0.000 2.617 36 K HA 0.917 5.237 4.320 0.000 0.000 0.293 36 K C -0.959 175.580 176.600 -0.103 0.000 1.034 36 K CA 0.428 56.698 56.287 -0.028 0.000 0.884 36 K CB 2.088 34.597 32.500 0.014 0.000 1.541 36 K HN 0.767 nan 8.250 nan 0.000 0.409 37 A N -0.258 122.426 122.820 -0.226 0.000 2.032 37 A HA 0.578 4.898 4.320 0.000 0.000 0.169 37 A C -1.187 176.127 177.584 -0.451 0.000 1.369 37 A CA 0.042 51.931 52.037 -0.246 0.000 2.498 37 A CB -0.471 18.427 19.000 -0.171 0.000 2.850 37 A HN 0.555 nan 8.150 nan 0.000 1.174 38 L N -3.019 117.927 121.223 -0.462 0.000 2.391 38 L HA 1.009 5.349 4.340 0.000 0.000 0.266 38 L C -0.495 175.918 176.870 -0.761 0.000 1.035 38 L CA -0.919 53.593 54.840 -0.547 0.000 0.877 38 L CB 0.790 42.729 42.059 -0.199 0.000 1.504 38 L HN 0.446 nan 8.230 nan 0.000 0.503 39 F N -2.217 117.785 119.950 0.086 0.000 2.691 39 F HA 0.765 5.292 4.527 0.000 0.000 0.334 39 F C 0.484 176.340 175.800 0.094 0.000 1.107 39 F CA -0.565 57.493 58.000 0.097 0.000 0.991 39 F CB 1.683 40.803 39.000 0.200 0.000 1.400 39 F HN 0.146 nan 8.300 nan 0.000 0.503 40 V N -1.014 118.999 119.914 0.166 0.000 3.359 40 V HA 0.361 4.481 4.120 0.000 0.000 0.204 40 V C 0.467 176.181 176.094 -0.634 0.000 1.410 40 V CA 0.467 62.717 62.300 -0.084 0.000 1.303 40 V CB 0.672 32.470 31.823 -0.040 0.000 1.198 40 V HN 0.842 nan 8.190 nan 0.000 0.531 41 G N -1.089 107.359 108.800 -0.587 0.000 2.491 41 G HA2 0.578 4.538 3.960 0.000 0.000 0.327 41 G HA3 0.578 4.538 3.960 0.000 0.000 0.327 41 G C 0.456 174.894 174.900 -0.770 0.000 1.189 41 G CA 0.420 45.106 45.100 -0.690 0.000 0.956 41 G HN 0.576 nan 8.290 nan 0.000 0.491 42 G N -1.338 107.226 108.800 -0.394 0.000 4.120 42 G HA2 0.353 4.313 3.960 0.000 0.000 0.195 42 G HA3 0.353 4.313 3.960 0.000 0.000 0.195 42 G C 0.651 175.633 174.900 0.137 0.000 1.420 42 G CA 1.685 46.806 45.100 0.035 0.000 0.981 42 G HN 1.030 nan 8.290 nan 0.000 0.496 43 E N -1.650 118.652 120.200 0.171 0.000 4.120 43 E HA -0.302 4.048 4.350 0.000 0.000 0.191 43 E C 0.960 177.698 176.600 0.230 0.000 1.227 43 E CA 2.327 58.832 56.400 0.174 0.000 2.327 43 E CB -1.297 28.499 29.700 0.160 0.000 1.820 43 E HN 0.645 nan 8.360 nan 0.000 0.383 44 Q N -2.045 117.903 119.800 0.247 0.000 0.711 44 Q HA -0.174 4.166 4.340 0.000 0.000 0.342 44 Q C -0.408 175.714 176.000 0.204 0.000 1.068 44 Q CA 1.901 57.820 55.803 0.194 0.000 0.397 44 Q CB -1.929 26.919 28.738 0.183 0.000 5.352 44 Q HN 0.643 nan 8.270 nan 0.000 0.379 45 T N 1.543 116.206 114.554 0.182 0.000 3.859 45 T HA 0.334 4.684 4.350 0.000 0.000 0.251 45 T C 0.414 175.214 174.700 0.166 0.000 1.079 45 T CA 0.587 62.789 62.100 0.169 0.000 1.151 45 T CB -0.735 68.228 68.868 0.157 0.000 1.173 45 T HN 0.458 nan 8.240 nan 0.000 0.885 46 V N 1.840 121.794 119.914 0.066 0.000 5.820 46 V HA -0.202 3.918 4.120 0.000 0.000 0.300 46 V C -0.067 175.804 176.094 -0.371 0.000 0.585 46 V CA 0.934 63.154 62.300 -0.133 0.000 0.629 46 V CB -2.174 29.512 31.823 -0.228 0.000 0.291 46 V HN 0.826 nan 8.190 nan 0.000 0.887 47 F N -0.340 119.649 119.950 0.065 0.000 2.526 47 F HA 0.527 5.054 4.527 -0.000 0.000 0.379 47 F C 0.849 176.704 175.800 0.092 0.000 1.506 47 F CA 0.003 58.036 58.000 0.056 0.000 1.076 47 F CB 1.083 40.100 39.000 0.030 0.000 1.746 47 F HN 0.197 nan 8.300 nan 0.000 0.520 48 G N 0.786 109.732 108.800 0.244 0.000 2.922 48 G HA2 0.273 4.233 3.960 0.000 0.000 0.335 48 G HA3 0.273 4.233 3.960 0.000 0.000 0.335 48 G C 0.742 175.800 174.900 0.263 0.000 1.016 48 G CA -0.200 45.075 45.100 0.293 0.000 1.306 48 G HN 0.141 nan 8.290 nan 0.000 0.465 49 E N 1.497 121.866 120.200 0.281 0.000 2.072 49 E HA -0.030 4.320 4.350 0.000 0.000 0.191 49 E C 0.815 177.545 176.600 0.216 0.000 0.985 49 E CA 1.760 58.283 56.400 0.206 0.000 0.801 49 E CB 0.469 30.256 29.700 0.145 0.000 0.750 49 E HN 0.797 nan 8.360 nan 0.000 0.452 50 D N -2.220 118.400 120.400 0.368 0.000 4.892 50 D HA 0.404 5.044 4.640 0.000 0.000 0.286 50 D C -0.155 176.352 176.300 0.345 0.000 1.827 50 D CA 0.045 54.212 54.000 0.278 0.000 1.031 50 D CB 0.026 40.944 40.800 0.197 0.000 1.740 50 D HN -0.012 nan 8.370 nan 0.000 0.658 51 A N -0.765 122.271 122.820 0.359 0.000 2.431 51 A HA 0.628 4.948 4.320 0.000 0.000 0.221 51 A C 1.120 178.863 177.584 0.266 0.000 1.291 51 A CA 0.592 52.804 52.037 0.291 0.000 1.135 51 A CB -0.202 18.838 19.000 0.066 0.000 1.095 51 A HN 0.538 nan 8.150 nan 0.000 0.461 52 G N 0.671 109.610 108.800 0.232 0.000 2.557 52 G HA2 0.071 4.031 3.960 0.000 0.000 0.213 52 G HA3 0.071 4.031 3.960 0.000 0.000 0.213 52 G C 0.974 175.942 174.900 0.113 0.000 1.221 52 G CA 0.423 45.603 45.100 0.133 0.000 0.832 52 G HN 0.315 nan 8.290 nan 0.000 0.556 53 K N 0.527 120.963 120.400 0.059 0.000 2.706 53 K HA 0.129 4.449 4.320 0.000 0.000 0.217 53 K C -0.534 176.020 176.600 -0.076 0.000 1.019 53 K CA -0.313 55.966 56.287 -0.014 0.000 1.181 53 K CB -0.119 32.344 32.500 -0.062 0.000 0.940 53 K HN 0.306 nan 8.250 nan 0.000 0.491 54 Y N 1.412 121.768 120.300 0.094 0.000 2.570 54 Y HA -0.067 4.483 4.550 -0.000 0.000 0.336 54 Y C 1.070 177.111 175.900 0.234 0.000 1.284 54 Y CA 0.295 58.493 58.100 0.164 0.000 1.761 54 Y CB -0.365 38.193 38.460 0.163 0.000 1.724 54 Y HN 0.223 nan 8.280 nan 0.000 0.455 55 T N -4.281 110.410 114.554 0.229 0.000 2.681 55 T HA 0.304 4.654 4.350 0.000 0.000 0.156 55 T C 0.836 175.635 174.700 0.166 0.000 0.786 55 T CA 0.301 62.528 62.100 0.211 0.000 1.081 55 T CB 0.210 69.110 68.868 0.054 0.000 2.148 55 T HN 0.050 nan 8.240 nan 0.000 0.363 56 V N 1.111 121.064 119.914 0.064 0.000 0.679 56 V HA -0.246 3.874 4.120 0.000 0.000 0.092 56 V C 0.048 176.179 176.094 0.061 0.000 0.966 56 V CA 2.048 64.365 62.300 0.029 0.000 3.136 56 V CB -1.981 29.832 31.823 -0.017 0.000 0.296 56 V HN 1.055 nan 8.190 nan 0.000 0.258 57 Q N 0.997 120.844 119.800 0.078 0.000 2.214 57 Q HA 0.758 5.098 4.340 0.000 0.000 0.251 57 Q C -0.095 176.048 176.000 0.239 0.000 0.936 57 Q CA 0.424 56.285 55.803 0.095 0.000 0.894 57 Q CB 1.733 30.491 28.738 0.033 0.000 1.252 57 Q HN 1.028 nan 8.270 nan 0.000 0.448 58 A N 1.403 124.358 122.820 0.225 0.000 2.320 58 A HA 0.576 4.896 4.320 0.000 0.000 0.334 58 A C -0.741 176.984 177.584 0.235 0.000 1.147 58 A CA -0.597 51.664 52.037 0.374 0.000 0.820 58 A CB 0.841 19.968 19.000 0.212 0.000 1.218 58 A HN 0.724 nan 8.150 nan 0.000 0.482 59 E N 1.130 121.511 120.200 0.301 0.000 2.325 59 E HA 0.294 4.644 4.350 0.000 0.000 0.248 59 E C -1.136 175.546 176.600 0.138 0.000 0.912 59 E CA -0.681 55.779 56.400 0.099 0.000 0.782 59 E CB 2.050 31.699 29.700 -0.086 0.000 1.264 59 E HN 0.403 nan 8.360 nan 0.000 0.417 60 V N 5.075 125.047 119.914 0.098 0.000 2.420 60 V HA -0.003 4.117 4.120 0.000 0.000 0.274 60 V C 0.394 176.530 176.094 0.071 0.000 1.003 60 V CA 0.050 62.401 62.300 0.084 0.000 1.092 60 V CB -0.226 31.633 31.823 0.059 0.000 1.002 60 V HN 0.478 nan 8.190 nan 0.000 0.473 61 V N 4.641 124.606 119.914 0.085 0.000 3.556 61 V HA 0.710 4.830 4.120 0.000 0.000 0.292 61 V C 0.157 176.299 176.094 0.080 0.000 1.030 61 V CA -0.503 61.845 62.300 0.080 0.000 1.009 61 V CB 1.194 33.073 31.823 0.094 0.000 1.242 61 V HN 0.829 nan 8.190 nan 0.000 0.431 62 E N -0.505 119.748 120.200 0.088 0.000 2.396 62 E HA 0.673 5.023 4.350 0.000 0.000 0.251 62 E C -1.194 175.499 176.600 0.156 0.000 0.949 62 E CA -0.488 55.967 56.400 0.092 0.000 0.834 62 E CB 1.155 30.891 29.700 0.060 0.000 1.309 62 E HN 1.077 nan 8.360 nan 0.000 0.405 63 H N -0.943 118.145 119.070 0.029 0.000 3.235 63 H HA 0.415 4.971 4.556 0.000 0.000 0.324 63 H C -0.121 175.219 175.328 0.020 0.000 1.059 63 H CA -0.207 55.857 56.048 0.027 0.000 1.497 63 H CB 0.252 30.027 29.762 0.022 0.000 1.986 63 H HN 0.507 nan 8.280 nan 0.000 0.444 64 G N 3.123 111.740 108.800 -0.305 0.000 2.935 64 G HA2 0.030 3.990 3.960 0.000 0.000 0.157 64 G HA3 0.030 3.990 3.960 0.000 0.000 0.157 64 G C 0.727 175.317 174.900 -0.517 0.000 1.712 64 G CA -0.003 44.900 45.100 -0.329 0.000 1.071 64 G HN 0.549 nan 8.290 nan 0.000 0.539 65 R N -0.724 119.643 120.500 -0.222 0.000 2.040 65 R HA 0.345 4.685 4.340 0.000 0.000 0.209 65 R C 0.394 176.680 176.300 -0.023 0.000 1.281 65 R CA 1.127 57.146 56.100 -0.135 0.000 1.064 65 R CB 0.184 30.441 30.300 -0.072 0.000 0.950 65 R HN 0.816 nan 8.270 nan 0.000 0.462 66 G N 1.471 110.265 108.800 -0.009 0.000 2.169 66 G HA2 0.099 4.059 3.960 0.000 0.000 0.286 66 G HA3 0.099 4.059 3.960 0.000 0.000 0.286 66 G C -1.820 173.079 174.900 -0.001 0.000 1.742 66 G CA -0.726 44.374 45.100 -0.001 0.000 0.904 66 G HN 0.037 nan 8.290 nan 0.000 0.735 67 K N 2.301 122.709 120.400 0.014 0.000 2.385 67 K HA 0.505 4.825 4.320 0.000 0.000 0.229 67 K C 1.025 177.656 176.600 0.051 0.000 1.089 67 K CA -0.478 55.830 56.287 0.035 0.000 1.060 67 K CB -0.469 32.067 32.500 0.060 0.000 1.698 67 K HN 0.726 nan 8.250 nan 0.000 0.469 68 K N 0.055 120.473 120.400 0.030 0.000 2.004 68 K HA -0.300 4.020 4.320 0.000 0.000 0.330 68 K C -0.336 176.309 176.600 0.076 0.000 1.691 68 K CA 1.618 57.924 56.287 0.032 0.000 0.727 68 K CB -0.721 31.783 32.500 0.007 0.000 0.956 68 K HN 0.442 nan 8.250 nan 0.000 0.826 69 I N -0.970 119.651 120.570 0.086 0.000 2.746 69 I HA 0.158 4.328 4.170 0.000 0.000 0.290 69 I C -1.557 174.651 176.117 0.152 0.000 1.600 69 I CA -0.294 61.114 61.300 0.182 0.000 1.019 69 I CB 1.290 39.392 38.000 0.169 0.000 1.426 69 I HN 0.490 nan 8.210 nan 0.000 0.460 70 Y N 7.404 127.755 120.300 0.085 0.000 2.603 70 Y HA 0.347 4.897 4.550 0.000 0.000 0.341 70 Y C 0.898 176.820 175.900 0.037 0.000 1.272 70 Y CA 0.137 58.268 58.100 0.051 0.000 1.891 70 Y CB -0.239 38.250 38.460 0.048 0.000 1.910 70 Y HN 0.413 nan 8.280 nan 0.000 0.432 71 I N 2.824 123.443 120.570 0.081 0.000 2.710 71 I HA 0.097 4.267 4.170 0.000 0.000 0.286 71 I C 0.210 176.314 176.117 -0.022 0.000 1.181 71 I CA 0.237 61.561 61.300 0.040 0.000 1.430 71 I CB 0.336 38.343 38.000 0.012 0.000 1.367 71 I HN 0.505 nan 8.210 nan 0.000 0.577 72 R N 4.854 125.300 120.500 -0.091 0.000 2.909 72 R HA 0.446 4.786 4.340 0.000 0.000 0.262 72 R C -0.483 175.636 176.300 -0.300 0.000 1.095 72 R CA -0.533 55.421 56.100 -0.243 0.000 0.965 72 R CB 1.038 31.086 30.300 -0.419 0.000 1.300 72 R HN 0.493 nan 8.270 nan 0.000 0.442 73 K N -0.772 119.393 120.400 -0.392 0.000 2.344 73 K HA 0.408 4.728 4.320 0.000 0.000 0.200 73 K C -1.023 175.470 176.600 -0.179 0.000 1.132 73 K CA 0.265 56.416 56.287 -0.226 0.000 0.935 73 K CB 0.134 32.569 32.500 -0.108 0.000 1.089 73 K HN 0.391 nan 8.250 nan 0.000 0.496 74 Y N 0.514 120.827 120.300 0.022 0.000 2.524 74 Y HA -0.287 4.263 4.550 0.000 0.000 0.021 74 Y C -0.744 175.165 175.900 0.015 0.000 1.721 74 Y CA 0.032 58.144 58.100 0.020 0.000 1.407 74 Y CB -0.852 37.624 38.460 0.028 0.000 2.054 74 Y HN 0.166 nan 8.280 nan 0.000 0.256 75 K N 0.082 120.590 120.400 0.179 0.000 2.569 75 K HA 0.946 5.266 4.320 0.000 0.000 0.259 75 K C -1.503 175.146 176.600 0.082 0.000 0.932 75 K CA -0.978 55.369 56.287 0.100 0.000 0.833 75 K CB 2.770 35.304 32.500 0.056 0.000 1.340 75 K HN 0.551 nan 8.250 nan 0.000 0.429 76 S N -0.251 115.486 115.700 0.061 0.000 2.543 76 S HA 0.896 5.366 4.470 0.000 0.000 0.274 76 S C -1.373 173.249 174.600 0.037 0.000 1.149 76 S CA -0.323 57.904 58.200 0.045 0.000 0.866 76 S CB 2.009 65.233 63.200 0.039 0.000 1.111 76 S HN 1.225 nan 8.310 nan 0.000 0.457 77 G N 0.538 109.358 108.800 0.033 0.000 2.308 77 G HA2 0.416 4.376 3.960 0.000 0.000 0.288 77 G HA3 0.416 4.376 3.960 0.000 0.000 0.288 77 G C -2.113 172.812 174.900 0.041 0.000 1.722 77 G CA -0.563 44.559 45.100 0.036 0.000 0.924 77 G HN 0.879 nan 8.290 nan 0.000 0.732 78 V N 1.806 121.747 119.914 0.045 0.000 2.409 78 V HA 0.623 4.743 4.120 0.000 0.000 0.290 78 V C 0.322 176.464 176.094 0.080 0.000 1.017 78 V CA -0.377 61.953 62.300 0.050 0.000 0.841 78 V CB 1.234 33.077 31.823 0.034 0.000 1.003 78 V HN 1.542 nan 8.190 nan 0.000 0.426 79 Q N 3.372 123.220 119.800 0.081 0.000 2.436 79 Q HA -0.237 4.103 4.340 0.000 0.000 0.362 79 Q C -1.047 175.062 176.000 0.182 0.000 1.423 79 Q CA 1.663 57.522 55.803 0.093 0.000 1.014 79 Q CB -1.257 27.523 28.738 0.070 0.000 1.177 79 Q HN 0.970 nan 8.270 nan 0.000 0.324 80 Y N 0.190 120.493 120.300 0.004 0.000 2.046 80 Y HA 0.359 4.909 4.550 -0.000 0.000 0.063 80 Y C -0.781 175.121 175.900 0.004 0.000 1.056 80 Y CA 0.108 58.211 58.100 0.004 0.000 1.712 80 Y CB 0.092 38.555 38.460 0.004 0.000 1.069 80 Y HN 0.393 nan 8.280 nan 0.000 0.176 81 R N 1.158 121.871 120.500 0.355 0.000 2.771 81 R HA 0.629 4.969 4.340 0.000 0.000 0.274 81 R C -1.903 174.488 176.300 0.153 0.000 0.987 81 R CA -0.845 55.375 56.100 0.199 0.000 0.908 81 R CB 1.853 32.318 30.300 0.275 0.000 1.213 81 R HN 0.274 nan 8.270 nan 0.000 0.468 82 R N 2.690 123.242 120.500 0.086 0.000 2.295 82 R HA 0.417 4.757 4.340 0.000 0.000 0.324 82 R C -0.227 176.100 176.300 0.045 0.000 0.968 82 R CA -0.555 55.580 56.100 0.059 0.000 0.837 82 R CB 1.059 31.383 30.300 0.039 0.000 1.133 82 R HN 0.630 nan 8.270 nan 0.000 0.450 83 R N 0.465 120.988 120.500 0.040 0.000 3.015 83 R HA 0.582 4.922 4.340 0.000 0.000 0.258 83 R C -1.086 175.226 176.300 0.020 0.000 1.172 83 R CA -0.185 55.931 56.100 0.027 0.000 1.003 83 R CB -0.458 29.860 30.300 0.030 0.000 1.326 83 R HN 0.676 nan 8.270 nan 0.000 0.449 84 T N -3.158 111.401 114.554 0.010 0.000 0.541 84 T HA 0.132 4.482 4.350 0.000 0.000 0.774 84 T C 0.203 174.901 174.700 -0.003 0.000 0.992 84 T CA 0.520 62.624 62.100 0.006 0.000 4.077 84 T CB -1.420 67.471 68.868 0.038 0.000 2.303 84 T HN 1.931 nan 8.240 nan 0.000 0.398 85 G N 1.322 110.103 108.800 -0.032 0.000 2.318 85 G HA2 0.476 4.436 3.960 0.000 0.000 0.306 85 G HA3 0.476 4.436 3.960 0.000 0.000 0.306 85 G C -1.530 173.310 174.900 -0.101 0.000 1.696 85 G CA -0.656 44.440 45.100 -0.007 0.000 0.905 85 G HN 1.262 nan 8.290 nan 0.000 0.700 86 H N 1.689 120.831 119.070 0.120 0.000 3.093 86 H HA 0.242 4.798 4.556 0.000 0.000 0.311 86 H C 0.630 176.052 175.328 0.157 0.000 1.294 86 H CA -0.688 55.419 56.048 0.100 0.000 1.628 86 H CB 1.251 31.039 29.762 0.043 0.000 1.874 86 H HN 0.756 nan 8.280 nan 0.000 0.574 87 R N 1.339 122.022 120.500 0.304 0.000 2.545 87 R HA -0.138 4.202 4.340 0.000 0.000 0.269 87 R C 0.454 176.916 176.300 0.271 0.000 0.970 87 R CA 0.659 56.928 56.100 0.282 0.000 1.096 87 R CB 0.606 31.011 30.300 0.176 0.000 0.889 87 R HN 0.580 nan 8.270 nan 0.000 0.422 88 Q N 3.448 123.434 119.800 0.311 0.000 2.472 88 Q HA 0.019 4.359 4.340 0.000 0.000 0.227 88 Q C -0.308 175.821 176.000 0.215 0.000 1.156 88 Q CA -0.272 55.683 55.803 0.252 0.000 0.924 88 Q CB 0.478 29.401 28.738 0.307 0.000 1.354 88 Q HN 0.506 nan 8.270 nan 0.000 0.525 89 N N 3.263 122.073 118.700 0.184 0.000 2.501 89 N HA -0.046 4.694 4.740 0.000 0.000 0.195 89 N C -0.197 175.430 175.510 0.195 0.000 1.213 89 N CA 0.152 53.299 53.050 0.161 0.000 0.864 89 N CB -0.014 38.541 38.487 0.113 0.000 0.999 89 N HN 0.478 nan 8.380 nan 0.000 0.454 90 F N 1.168 121.158 119.950 0.066 0.000 2.650 90 F HA -0.136 4.391 4.527 0.000 0.000 0.355 90 F C 1.806 177.644 175.800 0.063 0.000 1.163 90 F CA 0.875 58.910 58.000 0.059 0.000 1.374 90 F CB 0.767 39.805 39.000 0.063 0.000 1.065 90 F HN -0.091 nan 8.300 nan 0.000 0.616 91 T N 2.943 117.210 114.554 -0.478 0.000 3.087 91 T HA 0.352 4.702 4.350 0.000 0.000 0.237 91 T C 0.488 175.034 174.700 -0.258 0.000 0.990 91 T CA 0.497 62.428 62.100 -0.281 0.000 1.160 91 T CB -0.428 68.285 68.868 -0.259 0.000 0.923 91 T HN 1.061 nan 8.240 nan 0.000 0.442 92 A N 1.779 124.255 122.820 -0.574 0.000 1.977 92 A HA -0.122 4.198 4.320 0.000 0.000 0.256 92 A C 0.438 178.008 177.584 -0.023 0.000 1.365 92 A CA -0.003 51.938 52.037 -0.160 0.000 0.721 92 A CB -2.420 16.714 19.000 0.223 0.000 1.192 92 A HN 0.547 nan 8.150 nan 0.000 0.289 93 I N 0.752 121.306 120.570 -0.026 0.000 3.184 93 I HA 0.146 4.316 4.170 0.000 0.000 0.216 93 I C 1.695 177.853 176.117 0.068 0.000 1.293 93 I CA 0.637 61.961 61.300 0.041 0.000 0.817 93 I CB 0.220 38.288 38.000 0.112 0.000 1.690 93 I HN 0.739 nan 8.210 nan 0.000 0.944 94 K N 0.400 120.843 120.400 0.072 0.000 2.362 94 K HA 0.212 4.532 4.320 0.000 0.000 0.203 94 K C -0.127 176.528 176.600 0.092 0.000 1.198 94 K CA 0.036 56.367 56.287 0.073 0.000 0.908 94 K CB 0.702 33.231 32.500 0.048 0.000 1.236 94 K HN 0.419 nan 8.250 nan 0.000 0.487 95 I N 3.449 124.080 120.570 0.101 0.000 8.182 95 I HA -0.277 3.893 4.170 0.000 0.000 0.126 95 I C 0.876 177.049 176.117 0.093 0.000 1.835 95 I CA 0.127 61.500 61.300 0.122 0.000 2.072 95 I CB -1.205 36.887 38.000 0.152 0.000 3.753 95 I HN 0.358 nan 8.210 nan 0.000 0.180 96 L N 5.085 126.350 121.223 0.068 0.000 1.970 96 L HA -0.014 4.326 4.340 0.000 0.000 0.212 96 L C 1.562 178.472 176.870 0.065 0.000 1.071 96 L CA 2.941 57.814 54.840 0.056 0.000 0.751 96 L CB -0.983 41.099 42.059 0.038 0.000 0.889 96 L HN 1.165 nan 8.230 nan 0.000 0.432 97 G N 0.203 109.044 108.800 0.069 0.000 2.778 97 G HA2 -0.251 3.709 3.960 0.000 0.000 0.686 97 G HA3 -0.251 3.709 3.960 0.000 0.000 0.686 97 G C -0.716 174.210 174.900 0.044 0.000 1.309 97 G CA 0.164 45.303 45.100 0.065 0.000 0.904 97 G HN 0.550 nan 8.290 nan 0.000 0.593 98 I N 1.861 122.450 120.570 0.033 0.000 2.685 98 I HA 0.312 4.482 4.170 0.000 0.000 0.289 98 I C 0.545 176.661 176.117 -0.001 0.000 1.292 98 I CA -1.126 60.184 61.300 0.016 0.000 1.050 98 I CB 1.577 39.586 38.000 0.016 0.000 1.301 98 I HN 0.985 nan 8.210 nan 0.000 0.425 99 Q N 5.487 125.276 119.800 -0.017 0.000 2.450 99 Q HA 0.336 4.676 4.340 0.000 0.000 0.294 99 Q C -0.326 175.649 176.000 -0.042 0.000 1.129 99 Q CA 0.008 55.786 55.803 -0.042 0.000 0.970 99 Q CB 0.703 29.411 28.738 -0.052 0.000 1.294 99 Q HN 0.746 nan 8.270 nan 0.000 0.453 100 G N 0.000 108.761 108.800 -0.065 0.000 5.446 100 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 100 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 100 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 100 G HN 0.000 nan 8.290 nan 0.000 0.925