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 1p4b_1_H DATA FIRST_RESID 1 DATA SEQUENCE DVQLQQSXGP GLVAPSQSLS ITcTVSGXFS LTDXXXXXYG VNWVRQSPGK DATA SEQUENCE GLEWLGVIWG XXXXDGITDY NSALKSRLSV TKDNSKSQVF LKMNSLQSGD DATA SEQUENCE SARYYcVTGL XXXXXXXXXX XXXXXXXXXX XXXXXFDYWG QGTTLTVS 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.255 176.300 -0.074 0.000 2.045 1 D CA 0.000 54.005 54.000 0.008 0.000 0.868 1 D CB 0.000 40.835 40.800 0.059 0.000 0.688 2 V N -0.531 119.256 119.914 -0.211 0.000 2.680 2 V HA 0.855 4.974 4.120 -0.001 0.000 0.309 2 V C -1.476 174.583 176.094 -0.057 0.000 1.052 2 V CA -0.207 61.963 62.300 -0.218 0.000 0.908 2 V CB 1.836 33.328 31.823 -0.552 0.000 1.001 2 V HN 0.557 nan 8.190 nan 0.000 0.431 3 Q N 4.717 124.536 119.800 0.032 0.000 2.394 3 Q HA 0.776 5.115 4.340 -0.001 0.000 0.273 3 Q C -1.278 174.768 176.000 0.077 0.000 1.089 3 Q CA -0.417 55.433 55.803 0.077 0.000 0.812 3 Q CB 2.563 31.340 28.738 0.064 0.000 1.353 3 Q HN 0.867 nan 8.270 nan 0.000 0.438 4 L N 1.384 122.659 121.223 0.086 0.000 2.376 4 L HA 0.551 4.890 4.340 -0.001 0.000 0.275 4 L C -0.815 176.087 176.870 0.052 0.000 0.987 4 L CA -0.682 54.188 54.840 0.050 0.000 0.828 4 L CB 2.026 44.106 42.059 0.035 0.000 1.249 4 L HN 0.545 nan 8.230 nan 0.000 0.409 5 Q N 3.248 123.065 119.800 0.029 0.000 2.333 5 Q HA 0.386 4.726 4.340 -0.001 0.000 0.268 5 Q C -1.193 174.834 176.000 0.046 0.000 1.007 5 Q CA -0.589 55.239 55.803 0.043 0.000 0.810 5 Q CB 1.995 30.753 28.738 0.033 0.000 1.264 5 Q HN 0.582 nan 8.270 nan 0.000 0.452 6 Q N 1.470 121.312 119.800 0.071 0.000 2.235 6 Q HA 0.529 4.868 4.340 -0.001 0.000 0.250 6 Q C -0.806 175.244 176.000 0.084 0.000 0.909 6 Q CA -0.316 55.547 55.803 0.100 0.000 0.910 6 Q CB 1.911 30.727 28.738 0.130 0.000 1.223 6 Q HN 0.795 nan 8.270 nan 0.000 0.432 10 P HA -0.068 nan 4.420 nan 0.000 0.217 10 P C 1.770 179.054 177.300 -0.027 0.000 1.148 10 P CA 2.348 65.440 63.100 -0.013 0.000 0.828 10 P CB 0.163 31.851 31.700 -0.020 0.000 0.783 11 G N 0.175 108.947 108.800 -0.047 0.000 3.548 11 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.224 11 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.224 11 G C 0.467 175.316 174.900 -0.086 0.000 1.351 11 G CA 0.481 45.534 45.100 -0.078 0.000 0.905 11 G HN 0.471 nan 8.290 nan 0.000 0.561 12 L N -3.607 117.582 121.223 -0.057 0.000 8.353 12 L HA -0.127 4.213 4.340 -0.001 0.000 0.056 12 L C 1.237 178.082 176.870 -0.041 0.000 1.224 12 L CA 1.004 55.814 54.840 -0.051 0.000 1.211 12 L CB -1.537 40.483 42.059 -0.064 0.000 3.074 12 L HN 1.252 nan 8.230 nan 0.000 1.277 13 V N -2.355 117.535 119.914 -0.040 0.000 6.787 13 V HA 0.361 4.481 4.120 -0.001 0.000 0.054 13 V C -0.355 175.723 176.094 -0.026 0.000 0.792 13 V CA 0.473 62.757 62.300 -0.027 0.000 0.833 13 V CB -0.204 31.610 31.823 -0.015 0.000 1.538 13 V HN 1.909 nan 8.190 nan 0.000 0.665 14 A N 3.083 125.891 122.820 -0.020 0.000 2.157 14 A HA -0.022 4.298 4.320 -0.001 0.000 0.316 14 A C -2.319 175.253 177.584 -0.020 0.000 0.978 14 A CA 0.884 52.910 52.037 -0.018 0.000 1.402 14 A CB -1.303 17.685 19.000 -0.020 0.000 0.686 14 A HN 0.400 nan 8.150 nan 0.000 0.269 15 P HA 0.345 nan 4.420 nan 0.000 0.272 15 P C 0.904 178.193 177.300 -0.018 0.000 1.223 15 P CA 0.706 63.797 63.100 -0.014 0.000 0.784 15 P CB 1.415 33.110 31.700 -0.008 0.000 0.923 16 S N -1.191 114.497 115.700 -0.021 0.000 1.860 16 S HA -0.163 4.306 4.470 -0.001 0.000 0.241 16 S C 0.753 175.334 174.600 -0.031 0.000 1.007 16 S CA 1.116 59.302 58.200 -0.023 0.000 1.412 16 S CB -1.213 61.975 63.200 -0.020 0.000 1.757 16 S HN 0.683 nan 8.310 nan 0.000 0.547 17 Q N 0.522 120.301 119.800 -0.034 0.000 2.214 17 Q HA 0.597 4.937 4.340 -0.001 0.000 0.168 17 Q C 0.436 176.402 176.000 -0.056 0.000 1.047 17 Q CA 0.262 56.039 55.803 -0.043 0.000 1.102 17 Q CB 0.930 29.643 28.738 -0.042 0.000 1.458 17 Q HN 0.605 nan 8.270 nan 0.000 0.561 18 S N -0.871 114.788 115.700 -0.069 0.000 2.811 18 S HA 0.680 5.149 4.470 -0.001 0.000 0.311 18 S C -1.077 173.453 174.600 -0.116 0.000 1.152 18 S CA -0.988 57.157 58.200 -0.092 0.000 0.864 18 S CB 0.738 63.878 63.200 -0.100 0.000 1.226 18 S HN 0.579 nan 8.310 nan 0.000 0.541 19 L N 0.622 121.747 121.223 -0.164 0.000 2.334 19 L HA 0.848 5.188 4.340 -0.001 0.000 0.276 19 L C -0.861 175.877 176.870 -0.219 0.000 1.014 19 L CA -0.242 54.468 54.840 -0.216 0.000 0.815 19 L CB 1.940 43.789 42.059 -0.349 0.000 1.268 19 L HN 0.791 nan 8.230 nan 0.000 0.428 20 S N 5.181 120.769 115.700 -0.186 0.000 2.672 20 S HA 0.693 5.162 4.470 -0.001 0.000 0.291 20 S C -0.944 173.580 174.600 -0.126 0.000 1.145 20 S CA -0.543 57.564 58.200 -0.155 0.000 1.013 20 S CB 0.818 63.959 63.200 -0.099 0.000 1.017 20 S HN 0.584 nan 8.310 nan 0.000 0.487 21 I N 3.348 123.825 120.570 -0.154 0.000 2.582 21 I HA 0.418 4.588 4.170 -0.001 0.000 0.292 21 I C -0.431 175.732 176.117 0.077 0.000 1.066 21 I CA -0.639 60.624 61.300 -0.061 0.000 1.053 21 I CB 2.713 40.636 38.000 -0.127 0.000 1.241 21 I HN 0.415 nan 8.210 nan 0.000 0.421 22 T N 3.639 118.294 114.554 0.169 0.000 2.807 22 T HA 0.291 4.641 4.350 -0.001 0.000 0.279 22 T C -0.958 173.834 174.700 0.153 0.000 0.993 22 T CA -0.412 61.788 62.100 0.166 0.000 0.970 22 T CB 1.420 70.392 68.868 0.172 0.000 0.950 22 T HN 0.630 nan 8.240 nan 0.000 0.441 23 c N 4.221 122.879 118.600 0.098 0.000 2.293 23 c HA 0.620 5.189 4.570 -0.001 0.000 0.323 23 c C 0.284 174.313 174.090 -0.102 0.000 1.240 23 c CA -0.318 56.024 56.329 0.021 0.000 1.497 23 c CB -0.850 41.627 42.510 -0.054 0.000 2.171 23 c HN 0.938 nan 8.230 nan 0.000 0.465 24 T N 6.012 120.521 114.554 -0.075 0.000 2.744 24 T HA 0.460 4.810 4.350 -0.001 0.000 0.291 24 T C 0.196 174.839 174.700 -0.095 0.000 0.957 24 T CA -0.251 61.790 62.100 -0.100 0.000 1.002 24 T CB 0.871 69.705 68.868 -0.057 0.000 0.919 24 T HN 0.913 nan 8.240 nan 0.000 0.468 25 V N 1.482 121.303 119.914 -0.156 0.000 2.834 25 V HA 0.943 5.062 4.120 -0.001 0.000 0.313 25 V C -0.292 175.711 176.094 -0.152 0.000 1.060 25 V CA -0.631 61.575 62.300 -0.156 0.000 0.989 25 V CB 1.890 33.503 31.823 -0.350 0.000 1.041 25 V HN 0.825 nan 8.190 nan 0.000 0.459 26 S N 0.996 116.665 115.700 -0.052 0.000 2.546 26 S HA 0.956 5.426 4.470 -0.001 0.000 0.274 26 S C 0.042 174.697 174.600 0.091 0.000 1.121 26 S CA 0.016 58.205 58.200 -0.019 0.000 0.887 26 S CB 1.154 64.355 63.200 0.001 0.000 1.094 26 S HN 2.361 nan 8.310 nan 0.000 0.474 30 S N 2.673 118.351 115.700 -0.036 0.000 2.541 30 S HA 0.451 4.920 4.470 -0.001 0.000 0.283 30 S C 0.532 175.031 174.600 -0.169 0.000 1.196 30 S CA -0.909 57.187 58.200 -0.172 0.000 1.062 30 S CB 1.588 64.743 63.200 -0.074 0.000 1.009 30 S HN 0.761 nan 8.310 nan 0.000 0.502 31 L N 2.626 123.713 121.223 -0.227 0.000 2.353 31 L HA -0.046 4.294 4.340 -0.001 0.000 0.220 31 L C 2.705 179.549 176.870 -0.043 0.000 1.133 31 L CA 1.861 56.622 54.840 -0.131 0.000 0.798 31 L CB -2.436 39.539 42.059 -0.139 0.000 0.922 31 L HN 1.036 nan 8.230 nan 0.000 0.445 32 T N -4.336 110.181 114.554 -0.062 0.000 2.951 32 T HA -0.038 4.311 4.350 -0.001 0.000 0.268 32 T C 0.873 175.518 174.700 -0.092 0.000 1.073 32 T CA 0.203 62.271 62.100 -0.053 0.000 1.134 32 T CB 0.083 68.918 68.868 -0.055 0.000 0.884 32 T HN 0.175 nan 8.240 nan 0.000 0.479 40 G N 0.362 109.424 108.800 0.436 0.000 2.451 40 G HA2 0.590 4.550 3.960 -0.001 0.000 0.303 40 G HA3 0.590 4.550 3.960 -0.001 0.000 0.303 40 G C -1.474 173.391 174.900 -0.057 0.000 1.166 40 G CA -0.703 44.460 45.100 0.105 0.000 0.884 40 G HN 0.425 nan 8.290 nan 0.000 0.514 41 V N 1.814 121.609 119.914 -0.198 0.000 2.604 41 V HA 0.375 4.495 4.120 -0.001 0.000 0.305 41 V C -0.409 175.469 176.094 -0.359 0.000 1.043 41 V CA -1.142 61.007 62.300 -0.253 0.000 0.888 41 V CB 1.740 33.431 31.823 -0.220 0.000 0.995 41 V HN 0.707 nan 8.190 nan 0.000 0.429 42 N N 1.948 120.409 118.700 -0.398 0.000 2.477 42 N HA 0.529 5.268 4.740 -0.001 0.000 0.284 42 N C -1.390 173.865 175.510 -0.425 0.000 1.182 42 N CA -0.364 52.534 53.050 -0.253 0.000 0.949 42 N CB 2.145 40.581 38.487 -0.086 0.000 1.204 42 N HN 0.612 nan 8.380 nan 0.000 0.526 43 W N 0.101 121.341 121.300 -0.100 0.000 2.883 43 W HA 0.574 5.233 4.660 -0.001 0.000 0.335 43 W C -0.765 175.737 176.519 -0.029 0.000 1.083 43 W CA -0.487 56.822 57.345 -0.060 0.000 1.233 43 W CB 1.475 30.884 29.460 -0.084 0.000 1.412 43 W HN -0.027 nan 8.180 nan 0.000 0.490 44 V N 3.199 123.310 119.914 0.330 0.000 3.087 44 V HA 0.654 4.774 4.120 -0.001 0.000 0.306 44 V C -0.667 175.600 176.094 0.288 0.000 1.187 44 V CA -1.342 61.122 62.300 0.274 0.000 0.999 44 V CB 2.450 34.429 31.823 0.259 0.000 1.049 44 V HN 0.580 nan 8.190 nan 0.000 0.431 45 R N 2.338 122.911 120.500 0.122 0.000 2.740 45 R HA 0.817 5.156 4.340 -0.001 0.000 0.273 45 R C -1.383 174.921 176.300 0.008 0.000 0.998 45 R CA -0.885 55.155 56.100 -0.100 0.000 0.900 45 R CB 2.417 32.290 30.300 -0.711 0.000 1.223 45 R HN 0.670 nan 8.270 nan 0.000 0.466 46 Q N 2.064 121.882 119.800 0.029 0.000 2.274 46 Q HA 0.324 4.663 4.340 -0.001 0.000 0.268 46 Q C -1.498 174.512 176.000 0.016 0.000 1.015 46 Q CA -0.635 55.202 55.803 0.056 0.000 0.775 46 Q CB 2.170 30.986 28.738 0.130 0.000 1.256 46 Q HN 0.857 nan 8.270 nan 0.000 0.442 47 S N 3.361 119.062 115.700 0.001 0.000 2.541 47 S HA 0.588 5.057 4.470 -0.001 0.000 0.283 47 S C -2.511 172.100 174.600 0.019 0.000 1.196 47 S CA -1.419 56.785 58.200 0.007 0.000 1.062 47 S CB 1.061 64.265 63.200 0.006 0.000 1.009 47 S HN 0.541 nan 8.310 nan 0.000 0.502 48 P HA 0.076 nan 4.420 nan 0.000 0.260 48 P C 1.249 178.557 177.300 0.014 0.000 1.147 48 P CA 1.868 64.981 63.100 0.021 0.000 0.758 48 P CB -0.256 31.457 31.700 0.022 0.000 0.744 49 G N 2.297 111.104 108.800 0.010 0.000 2.302 49 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.263 49 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.263 49 G C 0.196 175.099 174.900 0.004 0.000 0.995 49 G CA 0.402 45.505 45.100 0.005 0.000 0.622 49 G HN 0.563 nan 8.290 nan 0.000 0.538 50 K N 0.593 120.998 120.400 0.008 0.000 2.139 50 K HA 0.578 4.898 4.320 -0.001 0.000 0.243 50 K C 1.095 177.698 176.600 0.005 0.000 0.983 50 K CA -0.341 55.951 56.287 0.008 0.000 0.890 50 K CB 1.243 33.751 32.500 0.012 0.000 1.090 50 K HN 0.249 nan 8.250 nan 0.000 0.445 51 G N 0.640 109.443 108.800 0.005 0.000 2.588 51 G HA2 0.277 4.236 3.960 -0.001 0.000 0.278 51 G HA3 0.277 4.236 3.960 -0.001 0.000 0.278 51 G C -0.314 174.594 174.900 0.012 0.000 1.307 51 G CA -0.717 44.383 45.100 0.000 0.000 1.016 51 G HN 0.353 nan 8.290 nan 0.000 0.503 52 L N -0.027 121.202 121.223 0.010 0.000 2.418 52 L HA 0.437 4.776 4.340 -0.001 0.000 0.265 52 L C 0.348 177.256 176.870 0.062 0.000 1.143 52 L CA -0.272 54.592 54.840 0.039 0.000 0.809 52 L CB 1.217 43.293 42.059 0.028 0.000 1.124 52 L HN 0.779 nan 8.230 nan 0.000 0.456 53 E N 1.485 121.744 120.200 0.099 0.000 2.278 53 E HA 0.158 4.507 4.350 -0.001 0.000 0.272 53 E C -1.596 175.135 176.600 0.220 0.000 0.890 53 E CA -0.894 55.591 56.400 0.142 0.000 0.770 53 E CB 1.062 30.825 29.700 0.105 0.000 1.212 53 E HN 0.471 nan 8.360 nan 0.000 0.415 54 W N 5.524 126.873 121.300 0.082 0.000 2.251 54 W HA 0.193 4.853 4.660 -0.001 0.000 0.327 54 W C -0.360 176.250 176.519 0.153 0.000 1.361 54 W CA -0.081 57.344 57.345 0.134 0.000 1.234 54 W CB 0.694 30.242 29.460 0.147 0.000 1.212 54 W HN 0.761 nan 8.180 nan 0.000 0.557 55 L N 4.969 125.925 121.223 -0.446 0.000 2.349 55 L HA 0.520 4.860 4.340 -0.001 0.000 0.200 55 L C 1.291 177.606 176.870 -0.925 0.000 1.064 55 L CA 0.585 55.174 54.840 -0.419 0.000 0.821 55 L CB -0.607 41.401 42.059 -0.084 0.000 1.027 55 L HN 0.604 nan 8.230 nan 0.000 0.476 56 G N -0.922 107.084 108.800 -1.323 0.000 2.368 56 G HA2 0.424 4.383 3.960 -0.001 0.000 0.293 56 G HA3 0.424 4.383 3.960 -0.001 0.000 0.293 56 G C -2.329 172.291 174.900 -0.466 0.000 1.467 56 G CA -0.280 44.111 45.100 -1.182 0.000 0.804 56 G HN -0.232 nan 8.290 nan 0.000 0.535 57 V N 0.245 120.033 119.914 -0.211 0.000 2.971 57 V HA 0.836 4.955 4.120 -0.001 0.000 0.309 57 V C -1.248 174.587 176.094 -0.433 0.000 1.130 57 V CA -0.957 61.200 62.300 -0.238 0.000 0.964 57 V CB 1.823 33.468 31.823 -0.297 0.000 1.029 57 V HN 0.980 nan 8.190 nan 0.000 0.427 58 I N 5.966 126.284 120.570 -0.421 0.000 2.439 58 I HA 0.494 4.664 4.170 -0.001 0.000 0.283 58 I C -0.609 175.336 176.117 -0.287 0.000 1.023 58 I CA -0.416 60.709 61.300 -0.292 0.000 1.100 58 I CB 0.907 38.854 38.000 -0.089 0.000 1.238 58 I HN 0.783 nan 8.210 nan 0.000 0.445 59 W N 5.228 126.547 121.300 0.033 0.000 1.992 59 W HA 0.497 5.156 4.660 -0.001 0.000 0.360 59 W C 1.362 177.895 176.519 0.023 0.000 1.369 59 W CA -0.026 57.339 57.345 0.035 0.000 1.403 59 W CB 0.177 29.654 29.460 0.028 0.000 1.215 59 W HN 0.537 nan 8.180 nan 0.000 0.643 66 G N 0.712 109.585 108.800 0.122 0.000 2.253 66 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.251 66 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.251 66 G C 0.318 175.297 174.900 0.133 0.000 0.998 66 G CA 0.199 45.364 45.100 0.108 0.000 0.621 66 G HN 0.496 nan 8.290 nan 0.000 0.524 67 I N 2.052 122.734 120.570 0.187 0.000 2.752 67 I HA 0.273 4.442 4.170 -0.001 0.000 0.287 67 I C 0.620 176.872 176.117 0.224 0.000 1.188 67 I CA 0.864 62.294 61.300 0.217 0.000 1.427 67 I CB 0.697 38.848 38.000 0.252 0.000 1.365 67 I HN 0.107 nan 8.210 nan 0.000 0.585 68 T N 4.428 119.061 114.554 0.132 0.000 2.863 68 T HA 0.371 4.720 4.350 -0.001 0.000 0.285 68 T C -0.849 173.824 174.700 -0.044 0.000 1.009 68 T CA -0.705 61.360 62.100 -0.059 0.000 0.989 68 T CB 1.655 70.408 68.868 -0.191 0.000 1.004 68 T HN 0.398 nan 8.240 nan 0.000 0.455 69 D N 1.225 121.533 120.400 -0.153 0.000 2.649 69 D HA 0.436 5.076 4.640 -0.001 0.000 0.249 69 D C -1.065 175.169 176.300 -0.110 0.000 1.112 69 D CA -0.216 53.840 54.000 0.094 0.000 0.850 69 D CB 1.820 42.858 40.800 0.396 0.000 1.399 69 D HN 0.404 nan 8.370 nan 0.000 0.503 70 Y N 0.235 120.640 120.300 0.174 0.000 2.587 70 Y HA 0.227 4.776 4.550 -0.001 0.000 0.337 70 Y C 0.946 176.896 175.900 0.083 0.000 1.065 70 Y CA -1.103 56.983 58.100 -0.023 0.000 1.126 70 Y CB 1.103 39.553 38.460 -0.016 0.000 1.279 70 Y HN 0.190 nan 8.280 nan 0.000 0.489 71 N N 0.936 119.697 118.700 0.102 0.000 2.431 71 N HA -0.055 4.685 4.740 -0.001 0.000 0.265 71 N C 0.934 176.561 175.510 0.195 0.000 1.184 71 N CA 0.632 53.805 53.050 0.205 0.000 0.943 71 N CB 1.070 39.606 38.487 0.081 0.000 1.080 71 N HN 0.839 nan 8.380 nan 0.000 0.477 72 S N 3.062 118.894 115.700 0.221 0.000 2.441 72 S HA -0.209 4.260 4.470 -0.001 0.000 0.242 72 S C 1.428 176.086 174.600 0.096 0.000 1.018 72 S CA 1.170 59.462 58.200 0.153 0.000 0.988 72 S CB -0.127 63.161 63.200 0.146 0.000 0.778 72 S HN 0.630 nan 8.310 nan 0.000 0.498 73 A N 0.079 122.954 122.820 0.091 0.000 2.303 73 A HA 0.606 4.925 4.320 -0.001 0.000 0.217 73 A C 1.730 179.336 177.584 0.036 0.000 1.205 73 A CA -0.099 51.973 52.037 0.059 0.000 0.875 73 A CB -0.019 19.019 19.000 0.063 0.000 0.910 73 A HN 0.513 nan 8.150 nan 0.000 0.501 74 L N -1.653 119.590 121.223 0.034 0.000 2.817 74 L HA 0.193 4.532 4.340 -0.001 0.000 0.248 74 L C 1.913 178.752 176.870 -0.051 0.000 1.133 74 L CA 0.098 54.940 54.840 0.003 0.000 0.935 74 L CB 0.000 42.071 42.059 0.020 0.000 1.266 74 L HN 0.300 nan 8.230 nan 0.000 0.535 75 K N 1.006 121.374 120.400 -0.055 0.000 2.071 75 K HA -0.265 4.054 4.320 -0.001 0.000 0.217 75 K C 1.997 178.429 176.600 -0.280 0.000 1.054 75 K CA 2.313 58.484 56.287 -0.193 0.000 0.937 75 K CB -0.035 32.413 32.500 -0.087 0.000 0.719 75 K HN 0.177 nan 8.250 nan 0.000 0.454 76 S N 0.016 115.622 115.700 -0.156 0.000 2.442 76 S HA -0.064 4.405 4.470 -0.001 0.000 0.236 76 S C 1.409 175.927 174.600 -0.136 0.000 1.007 76 S CA 1.069 59.185 58.200 -0.139 0.000 0.965 76 S CB -0.093 63.059 63.200 -0.080 0.000 0.773 76 S HN 0.341 nan 8.310 nan 0.000 0.504 77 R N 0.745 121.169 120.500 -0.126 0.000 2.397 77 R HA 0.297 4.637 4.340 -0.001 0.000 0.241 77 R C 0.220 176.446 176.300 -0.123 0.000 0.914 77 R CA 0.084 56.121 56.100 -0.105 0.000 1.071 77 R CB 0.222 30.481 30.300 -0.068 0.000 1.116 77 R HN 0.335 nan 8.270 nan 0.000 0.524 78 L N -3.114 118.007 121.223 -0.169 0.000 2.333 78 L HA 0.743 5.082 4.340 -0.001 0.000 0.263 78 L C -0.859 175.921 176.870 -0.150 0.000 1.014 78 L CA -0.837 53.919 54.840 -0.141 0.000 0.820 78 L CB 2.152 44.164 42.059 -0.078 0.000 1.352 78 L HN -0.196 nan 8.230 nan 0.000 0.421 79 S N 0.971 116.642 115.700 -0.047 0.000 2.575 79 S HA 0.737 5.207 4.470 -0.001 0.000 0.278 79 S C -1.207 173.440 174.600 0.079 0.000 1.139 79 S CA -0.354 57.876 58.200 0.050 0.000 0.954 79 S CB 1.825 65.015 63.200 -0.016 0.000 1.054 79 S HN 0.524 nan 8.310 nan 0.000 0.483 80 V N 4.827 124.855 119.914 0.189 0.000 2.407 80 V HA 0.691 4.811 4.120 -0.001 0.000 0.291 80 V C 0.255 176.428 176.094 0.131 0.000 1.018 80 V CA -0.445 61.909 62.300 0.089 0.000 0.842 80 V CB 1.268 33.109 31.823 0.030 0.000 0.996 80 V HN 1.022 nan 8.190 nan 0.000 0.426 81 T N 2.086 116.751 114.554 0.185 0.000 2.887 81 T HA 0.920 5.269 4.350 -0.001 0.000 0.292 81 T C -0.881 174.006 174.700 0.311 0.000 1.087 81 T CA -1.038 61.193 62.100 0.219 0.000 1.009 81 T CB 2.681 71.665 68.868 0.193 0.000 1.203 81 T HN 0.750 nan 8.240 nan 0.000 0.518 82 K N -0.364 120.188 120.400 0.254 0.000 2.551 82 K HA 0.636 4.956 4.320 -0.001 0.000 0.269 82 K C -2.060 174.651 176.600 0.185 0.000 0.949 82 K CA -0.916 55.471 56.287 0.167 0.000 0.849 82 K CB 1.852 34.369 32.500 0.029 0.000 1.411 82 K HN 0.490 nan 8.250 nan 0.000 0.432 83 D N 1.398 121.884 120.400 0.143 0.000 2.472 83 D HA 0.233 4.872 4.640 -0.001 0.000 0.234 83 D C -0.135 176.174 176.300 0.016 0.000 1.088 83 D CA -0.487 53.588 54.000 0.124 0.000 0.882 83 D CB 0.678 41.601 40.800 0.206 0.000 1.037 83 D HN 0.595 nan 8.370 nan 0.000 0.520 84 N N 1.582 120.286 118.700 0.006 0.000 2.137 84 N HA -0.153 4.586 4.740 -0.001 0.000 0.190 84 N C 1.249 176.735 175.510 -0.040 0.000 1.017 84 N CA 0.895 53.926 53.050 -0.031 0.000 0.859 84 N CB 0.168 38.644 38.487 -0.018 0.000 1.002 84 N HN 0.293 nan 8.380 nan 0.000 0.428 85 S N 0.521 116.212 115.700 -0.015 0.000 2.436 85 S HA 0.059 4.529 4.470 -0.001 0.000 0.228 85 S C 1.499 176.085 174.600 -0.023 0.000 1.014 85 S CA 0.752 58.941 58.200 -0.017 0.000 0.950 85 S CB 0.191 63.390 63.200 -0.001 0.000 0.784 85 S HN 0.352 nan 8.310 nan 0.000 0.504 86 K N 1.001 121.392 120.400 -0.016 0.000 2.374 86 K HA 0.270 4.590 4.320 -0.001 0.000 0.196 86 K C -0.064 176.494 176.600 -0.070 0.000 1.023 86 K CA 0.010 56.284 56.287 -0.021 0.000 1.103 86 K CB 0.363 32.878 32.500 0.024 0.000 0.848 86 K HN 0.050 nan 8.250 nan 0.000 0.528 87 S N 2.007 117.644 115.700 -0.105 0.000 3.608 87 S HA -0.180 4.289 4.470 -0.001 0.000 0.382 87 S C -0.559 173.920 174.600 -0.201 0.000 0.945 87 S CA 0.773 58.869 58.200 -0.173 0.000 1.256 87 S CB -1.053 62.036 63.200 -0.184 0.000 0.913 87 S HN 0.433 nan 8.310 nan 0.000 0.518 88 Q N -0.661 119.000 119.800 -0.233 0.000 2.423 88 Q HA 0.789 5.129 4.340 -0.001 0.000 0.278 88 Q C -0.797 174.890 176.000 -0.522 0.000 1.097 88 Q CA -0.938 54.624 55.803 -0.400 0.000 0.809 88 Q CB 2.457 30.887 28.738 -0.514 0.000 1.391 88 Q HN 0.224 nan 8.270 nan 0.000 0.428 89 V N 2.025 121.592 119.914 -0.577 0.000 2.686 89 V HA 0.537 4.656 4.120 -0.001 0.000 0.306 89 V C -1.403 174.497 176.094 -0.323 0.000 1.065 89 V CA -0.708 61.394 62.300 -0.330 0.000 0.894 89 V CB 1.310 33.117 31.823 -0.027 0.000 1.004 89 V HN 0.576 nan 8.190 nan 0.000 0.424 90 F N 4.795 124.839 119.950 0.156 0.000 2.480 90 F HA 0.797 5.323 4.527 -0.001 0.000 0.329 90 F C -0.311 175.401 175.800 -0.146 0.000 1.091 90 F CA -0.932 57.089 58.000 0.036 0.000 0.972 90 F CB 1.822 40.812 39.000 -0.017 0.000 1.150 90 F HN 0.353 nan 8.300 nan 0.000 0.467 91 L N 3.439 124.502 121.223 -0.267 0.000 2.356 91 L HA 0.719 5.059 4.340 -0.001 0.000 0.277 91 L C -1.143 175.488 176.870 -0.397 0.000 0.996 91 L CA -0.658 53.788 54.840 -0.657 0.000 0.822 91 L CB 1.467 42.519 42.059 -1.678 0.000 1.256 91 L HN 0.587 nan 8.230 nan 0.000 0.413 92 K N 5.318 125.549 120.400 -0.283 0.000 2.443 92 K HA 0.712 5.031 4.320 -0.001 0.000 0.252 92 K C -1.589 174.888 176.600 -0.204 0.000 0.933 92 K CA -0.463 55.696 56.287 -0.214 0.000 0.792 92 K CB 1.533 33.949 32.500 -0.140 0.000 1.185 92 K HN 0.808 nan 8.250 nan 0.000 0.425 93 M N 3.952 123.427 119.600 -0.208 0.000 2.327 93 M HA 0.467 4.946 4.480 -0.001 0.000 0.298 93 M C -1.527 174.693 176.300 -0.133 0.000 1.065 93 M CA -0.316 54.885 55.300 -0.165 0.000 0.916 93 M CB 1.462 33.953 32.600 -0.180 0.000 1.630 93 M HN 0.779 nan 8.290 nan 0.000 0.442 94 N N 0.544 119.183 118.700 -0.101 0.000 2.592 94 N HA 0.581 5.321 4.740 -0.001 0.000 0.292 94 N C -0.869 174.603 175.510 -0.062 0.000 1.260 94 N CA -0.796 52.205 53.050 -0.082 0.000 0.910 94 N CB 1.454 39.894 38.487 -0.078 0.000 1.257 94 N HN 0.739 nan 8.380 nan 0.000 0.569 95 S N -0.475 115.195 115.700 -0.051 0.000 3.628 95 S HA -0.165 4.305 4.470 -0.001 0.000 0.373 95 S C -0.035 174.547 174.600 -0.029 0.000 0.968 95 S CA 0.104 58.282 58.200 -0.037 0.000 1.215 95 S CB -1.919 61.260 63.200 -0.034 0.000 0.912 95 S HN 0.356 nan 8.310 nan 0.000 0.495 96 L N 0.642 121.845 121.223 -0.033 0.000 2.467 96 L HA 0.279 4.619 4.340 -0.001 0.000 0.270 96 L C 0.842 177.708 176.870 -0.006 0.000 1.205 96 L CA 0.206 55.034 54.840 -0.020 0.000 0.828 96 L CB 0.162 42.202 42.059 -0.031 0.000 1.101 96 L HN 0.366 nan 8.230 nan 0.000 0.479 97 Q N 0.201 120.006 119.800 0.008 0.000 2.456 97 Q HA 0.280 4.619 4.340 -0.001 0.000 0.284 97 Q C 0.641 176.655 176.000 0.023 0.000 1.061 97 Q CA -0.595 55.215 55.803 0.012 0.000 0.799 97 Q CB 2.003 30.748 28.738 0.012 0.000 1.445 97 Q HN 0.600 nan 8.270 nan 0.000 0.411 98 S N 0.649 116.361 115.700 0.020 0.000 2.389 98 S HA -0.225 4.245 4.470 -0.001 0.000 0.231 98 S C 1.503 176.123 174.600 0.034 0.000 1.052 98 S CA 1.990 60.205 58.200 0.025 0.000 1.053 98 S CB -0.301 62.910 63.200 0.019 0.000 0.886 98 S HN 0.865 nan 8.310 nan 0.000 0.456 99 G N 0.926 109.746 108.800 0.033 0.000 2.535 99 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.218 99 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.218 99 G C 0.826 175.759 174.900 0.056 0.000 1.122 99 G CA 0.635 45.757 45.100 0.038 0.000 0.769 99 G HN 0.440 nan 8.290 nan 0.000 0.549 100 D N 0.236 120.680 120.400 0.072 0.000 2.348 100 D HA 0.046 4.685 4.640 -0.001 0.000 0.211 100 D C 0.992 177.396 176.300 0.174 0.000 0.998 100 D CA 0.147 54.224 54.000 0.129 0.000 0.873 100 D CB 0.201 41.070 40.800 0.116 0.000 0.925 100 D HN 0.085 nan 8.370 nan 0.000 0.524 101 S N 0.595 116.363 115.700 0.112 0.000 2.563 101 S HA 0.360 4.829 4.470 -0.001 0.000 0.294 101 S C 0.395 175.056 174.600 0.101 0.000 1.279 101 S CA 0.022 58.291 58.200 0.114 0.000 1.069 101 S CB 0.963 64.203 63.200 0.067 0.000 0.828 101 S HN 0.397 nan 8.310 nan 0.000 0.497 102 A N 3.070 125.965 122.820 0.124 0.000 2.375 102 A HA 0.711 5.031 4.320 -0.001 0.000 0.299 102 A C -1.282 176.312 177.584 0.018 0.000 1.044 102 A CA -0.932 51.109 52.037 0.007 0.000 0.585 102 A CB 0.684 19.585 19.000 -0.166 0.000 1.438 102 A HN 0.607 nan 8.150 nan 0.000 0.574 103 R N -0.152 120.299 120.500 -0.083 0.000 2.343 103 R HA 0.683 5.023 4.340 -0.001 0.000 0.320 103 R C -2.148 173.999 176.300 -0.255 0.000 0.956 103 R CA -0.206 55.843 56.100 -0.085 0.000 0.836 103 R CB 0.470 30.763 30.300 -0.011 0.000 1.151 103 R HN 0.576 nan 8.270 nan 0.000 0.450 104 Y N 4.261 124.468 120.300 -0.156 0.000 2.330 104 Y HA 0.396 4.946 4.550 -0.001 0.000 0.336 104 Y C -0.757 175.086 175.900 -0.094 0.000 1.036 104 Y CA -0.220 57.884 58.100 0.007 0.000 1.125 104 Y CB 1.246 39.759 38.460 0.087 0.000 1.194 104 Y HN 0.475 nan 8.280 nan 0.000 0.469 105 Y N 1.347 121.868 120.300 0.368 0.000 2.462 105 Y HA 0.559 5.109 4.550 -0.001 0.000 0.346 105 Y C -0.177 175.708 175.900 -0.025 0.000 0.976 105 Y CA -1.652 56.586 58.100 0.230 0.000 1.044 105 Y CB 1.383 40.008 38.460 0.276 0.000 1.230 105 Y HN 0.678 nan 8.280 nan 0.000 0.455 106 c N 1.322 119.787 118.600 -0.225 0.000 2.341 106 c HA 1.003 5.572 4.570 -0.001 0.000 0.338 106 c C -0.321 173.442 174.090 -0.546 0.000 1.257 106 c CA -0.933 54.867 56.329 -0.882 0.000 1.883 106 c CB -0.027 41.685 42.510 -1.330 0.000 2.334 106 c HN 0.618 nan 8.230 nan 0.000 0.524 107 V N 1.881 121.426 119.914 -0.614 0.000 3.159 107 V HA 0.686 4.806 4.120 -0.001 0.000 0.308 107 V C 0.650 176.481 176.094 -0.438 0.000 1.190 107 V CA -0.258 61.678 62.300 -0.606 0.000 1.037 107 V CB 2.098 33.353 31.823 -0.946 0.000 1.060 107 V HN 1.101 nan 8.190 nan 0.000 0.437 108 T N -0.477 113.870 114.554 -0.345 0.000 2.729 108 T HA 0.332 4.681 4.350 -0.001 0.000 0.298 108 T C 1.583 176.058 174.700 -0.375 0.000 1.013 108 T CA 0.326 62.263 62.100 -0.271 0.000 0.957 108 T CB 0.664 69.407 68.868 -0.209 0.000 1.130 108 T HN 1.116 nan 8.240 nan 0.000 0.526 109 G N -0.235 108.397 108.800 -0.279 0.000 2.503 109 G HA2 0.037 3.996 3.960 -0.001 0.000 0.221 109 G HA3 0.037 3.996 3.960 -0.001 0.000 0.221 109 G C 0.467 175.146 174.900 -0.367 0.000 1.131 109 G CA 0.771 45.724 45.100 -0.244 0.000 0.756 109 G HN 0.630 nan 8.290 nan 0.000 0.572 137 D N 0.214 120.687 120.400 0.122 0.000 2.149 137 D HA -0.112 4.527 4.640 -0.001 0.000 0.201 137 D C 0.121 176.356 176.300 -0.107 0.000 0.972 137 D CA 1.417 55.429 54.000 0.021 0.000 0.835 137 D CB -0.046 40.724 40.800 -0.049 0.000 0.966 137 D HN 0.251 nan 8.370 nan 0.000 0.476 138 Y N -1.001 119.334 120.300 0.059 0.000 2.393 138 Y HA 0.406 4.956 4.550 -0.001 0.000 0.341 138 Y C -0.427 175.511 175.900 0.064 0.000 0.988 138 Y CA -1.182 56.986 58.100 0.113 0.000 1.078 138 Y CB 1.337 39.784 38.460 -0.023 0.000 1.203 138 Y HN -0.173 nan 8.280 nan 0.000 0.453 139 W N 0.724 122.091 121.300 0.112 0.000 2.706 139 W HA 0.708 5.368 4.660 -0.001 0.000 0.346 139 W C 0.223 176.815 176.519 0.121 0.000 1.071 139 W CA -1.296 56.106 57.345 0.094 0.000 1.206 139 W CB 1.504 30.987 29.460 0.039 0.000 1.413 139 W HN 0.669 nan 8.180 nan 0.000 0.542 140 G N 1.029 110.017 108.800 0.313 0.000 2.477 140 G HA2 0.280 4.239 3.960 -0.001 0.000 0.304 140 G HA3 0.280 4.239 3.960 -0.001 0.000 0.304 140 G C 0.530 175.638 174.900 0.347 0.000 1.175 140 G CA -0.469 44.773 45.100 0.237 0.000 0.907 140 G HN 0.504 nan 8.290 nan 0.000 0.509 141 Q N 0.350 120.290 119.800 0.232 0.000 2.500 141 Q HA 0.155 4.494 4.340 -0.001 0.000 0.213 141 Q C 0.878 176.991 176.000 0.188 0.000 0.974 141 Q CA 1.012 56.947 55.803 0.219 0.000 0.918 141 Q CB -0.714 28.105 28.738 0.135 0.000 0.980 141 Q HN 1.787 nan 8.270 nan 0.000 0.505 142 G N 0.047 108.910 108.800 0.106 0.000 2.755 142 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.686 142 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.686 142 G C -0.840 173.977 174.900 -0.137 0.000 1.427 142 G CA -0.145 44.771 45.100 -0.307 0.000 0.873 142 G HN 0.337 nan 8.290 nan 0.000 0.580 143 T N 1.362 115.829 114.554 -0.145 0.000 2.921 143 T HA 0.651 5.000 4.350 -0.001 0.000 0.297 143 T C 0.075 174.792 174.700 0.029 0.000 1.013 143 T CA -0.111 61.986 62.100 -0.005 0.000 0.990 143 T CB 1.787 70.692 68.868 0.061 0.000 1.023 143 T HN 0.842 nan 8.240 nan 0.000 0.447 144 T N 3.489 118.063 114.554 0.033 0.000 2.806 144 T HA 0.541 4.890 4.350 -0.001 0.000 0.290 144 T C -0.447 174.305 174.700 0.086 0.000 0.966 144 T CA -0.532 61.606 62.100 0.063 0.000 1.060 144 T CB 0.567 69.459 68.868 0.040 0.000 0.927 144 T HN 0.410 nan 8.240 nan 0.000 0.485 145 L N 3.563 124.871 121.223 0.142 0.000 2.343 145 L HA 0.561 4.901 4.340 -0.001 0.000 0.278 145 L C -0.490 176.436 176.870 0.094 0.000 0.996 145 L CA -0.094 54.812 54.840 0.111 0.000 0.831 145 L CB 1.578 43.725 42.059 0.147 0.000 1.232 145 L HN 0.545 nan 8.230 nan 0.000 0.413 146 T N 5.045 119.630 114.554 0.051 0.000 2.788 146 T HA 0.442 4.791 4.350 -0.001 0.000 0.296 146 T C -0.262 174.455 174.700 0.028 0.000 1.009 146 T CA -0.233 61.892 62.100 0.041 0.000 0.949 146 T CB 1.266 70.151 68.868 0.030 0.000 0.946 146 T HN 0.516 nan 8.240 nan 0.000 0.453 147 V N 3.517 123.450 119.914 0.032 0.000 3.134 147 V HA 0.837 4.957 4.120 -0.001 0.000 0.313 147 V C 0.365 176.467 176.094 0.013 0.000 1.069 147 V CA 0.588 62.899 62.300 0.018 0.000 1.048 147 V CB 1.495 33.332 31.823 0.023 0.000 1.119 147 V HN 1.197 nan 8.190 nan 0.000 0.461 148 S N 0.000 115.704 115.700 0.006 0.000 2.498 148 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 148 S CA 0.000 58.203 58.200 0.004 0.000 1.107 148 S CB 0.000 63.205 63.200 0.008 0.000 0.593 148 S HN 0.000 nan 8.310 nan 0.000 0.517