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 2fsd_1_A DATA FIRST_RESID 4 DATA SEQUENCE DIPWTDLNRA SGVGSTGILQ ARIINGVIYV RGNSIPVPNV APNFIVPVGT DATA SEQUENCE FPPAFGTNLP QFDSSGTFYS HGNLSLSLIN MSPSGIAVGN PNNTSMNGKT DATA SEQUENCE ISFALSAPLL 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.210 176.300 -0.149 0.000 2.045 4 D CA 0.000 53.934 54.000 -0.110 0.000 0.868 4 D CB 0.000 40.747 40.800 -0.088 0.000 0.688 5 I N 3.493 123.937 120.570 -0.209 0.000 2.321 5 I HA 0.338 4.509 4.170 0.002 0.000 0.291 5 I C -1.924 174.080 176.117 -0.188 0.000 0.998 5 I CA -1.974 59.160 61.300 -0.277 0.000 1.227 5 I CB 0.994 38.621 38.000 -0.622 0.000 1.368 5 I HN 0.078 nan 8.210 nan 0.000 0.466 6 P HA -0.015 nan 4.420 nan 0.000 0.274 6 P C -0.526 176.810 177.300 0.060 0.000 1.260 6 P CA -0.423 62.635 63.100 -0.070 0.000 0.793 6 P CB 0.477 32.178 31.700 0.003 0.000 1.048 7 W N 0.061 121.412 121.300 0.085 0.000 2.385 7 W HA 0.083 4.745 4.660 0.002 0.000 0.336 7 W C 0.218 176.823 176.519 0.143 0.000 1.351 7 W CA 0.441 57.858 57.345 0.121 0.000 1.295 7 W CB -0.199 29.299 29.460 0.062 0.000 1.239 7 W HN 0.135 nan 8.180 nan 0.000 0.565 8 T N 3.989 118.864 114.554 0.535 0.000 2.921 8 T HA 0.084 4.435 4.350 0.002 0.000 0.297 8 T C -0.698 174.183 174.700 0.302 0.000 1.013 8 T CA -1.044 61.294 62.100 0.395 0.000 0.990 8 T CB 1.285 70.468 68.868 0.525 0.000 1.023 8 T HN 0.120 nan 8.240 nan 0.000 0.447 9 D N 2.370 122.877 120.400 0.179 0.000 2.424 9 D HA 0.213 4.854 4.640 0.002 0.000 0.244 9 D C 0.216 176.560 176.300 0.072 0.000 1.134 9 D CA -0.191 53.864 54.000 0.092 0.000 0.881 9 D CB 0.743 41.575 40.800 0.052 0.000 1.191 9 D HN 0.181 nan 8.370 nan 0.000 0.445 10 L N 2.844 124.066 121.223 -0.002 0.000 2.453 10 L HA 0.076 4.418 4.340 0.002 0.000 0.261 10 L C 0.939 177.780 176.870 -0.047 0.000 1.179 10 L CA -0.112 54.681 54.840 -0.078 0.000 0.813 10 L CB 0.205 42.138 42.059 -0.210 0.000 1.110 10 L HN 0.184 nan 8.230 nan 0.000 0.466 11 N N 1.757 120.425 118.700 -0.054 0.000 2.458 11 N HA 0.217 4.959 4.740 0.002 0.000 0.270 11 N C -0.400 175.075 175.510 -0.059 0.000 1.102 11 N CA -0.276 52.753 53.050 -0.035 0.000 0.967 11 N CB 0.654 39.132 38.487 -0.015 0.000 1.078 11 N HN 0.383 nan 8.380 nan 0.000 0.471 12 R N 0.974 121.450 120.500 -0.039 0.000 2.357 12 R HA 0.467 4.809 4.340 0.002 0.000 0.296 12 R C 0.364 176.646 176.300 -0.030 0.000 1.052 12 R CA -0.525 55.552 56.100 -0.038 0.000 0.988 12 R CB 0.832 31.118 30.300 -0.023 0.000 1.025 12 R HN 0.582 nan 8.270 nan 0.000 0.469 13 A N 1.985 124.784 122.820 -0.034 0.000 2.386 13 A HA 0.218 4.540 4.320 0.002 0.000 0.246 13 A C 0.017 177.593 177.584 -0.013 0.000 1.089 13 A CA -0.513 51.509 52.037 -0.025 0.000 0.790 13 A CB 0.251 19.234 19.000 -0.028 0.000 1.042 13 A HN 0.832 nan 8.150 nan 0.000 0.497 14 S N -0.352 115.343 115.700 -0.008 0.000 2.563 14 S HA 0.416 4.887 4.470 0.002 0.000 0.284 14 S C 1.286 175.885 174.600 -0.002 0.000 1.331 14 S CA 0.135 58.333 58.200 -0.004 0.000 1.047 14 S CB 0.544 63.743 63.200 -0.002 0.000 0.859 14 S HN 2.506 nan 8.310 nan 0.000 0.514 15 G N 0.370 109.170 108.800 -0.001 0.000 2.234 15 G HA2 -0.260 3.701 3.960 0.002 0.000 0.260 15 G HA3 -0.260 3.701 3.960 0.002 0.000 0.260 15 G C 0.084 174.986 174.900 0.004 0.000 0.987 15 G CA 0.060 45.160 45.100 0.001 0.000 0.625 15 G HN 1.072 nan 8.290 nan 0.000 0.532 16 V N 1.711 121.627 119.914 0.004 0.000 2.583 16 V HA 0.621 4.742 4.120 0.002 0.000 0.287 16 V C 1.512 177.610 176.094 0.006 0.000 1.051 16 V CA 0.042 62.347 62.300 0.008 0.000 1.010 16 V CB 1.210 33.035 31.823 0.003 0.000 0.988 16 V HN 0.706 nan 8.190 nan 0.000 0.478 17 G N 2.725 111.532 108.800 0.011 0.000 2.667 17 G HA2 0.286 4.248 3.960 0.002 0.000 0.250 17 G HA3 0.286 4.248 3.960 0.002 0.000 0.250 17 G C 0.980 175.882 174.900 0.003 0.000 1.212 17 G CA 0.268 45.373 45.100 0.008 0.000 0.874 17 G HN 0.932 nan 8.290 nan 0.000 0.561 18 S N -1.424 114.277 115.700 0.001 0.000 2.503 18 S HA 0.070 4.541 4.470 0.002 0.000 0.215 18 S C 1.369 175.965 174.600 -0.007 0.000 1.003 18 S CA 0.688 58.886 58.200 -0.003 0.000 0.910 18 S CB -0.356 62.843 63.200 -0.002 0.000 0.790 18 S HN 0.981 nan 8.310 nan 0.000 0.514 19 T N -0.609 113.942 114.554 -0.005 0.000 2.788 19 T HA 0.613 4.965 4.350 0.002 0.000 0.280 19 T C 0.916 175.606 174.700 -0.017 0.000 0.984 19 T CA 0.014 62.108 62.100 -0.010 0.000 0.972 19 T CB 0.442 69.308 68.868 -0.003 0.000 1.039 19 T HN 1.421 nan 8.240 nan 0.000 0.530 20 G N 0.119 108.901 108.800 -0.030 0.000 2.782 20 G HA2 -0.030 3.931 3.960 0.002 0.000 0.228 20 G HA3 -0.030 3.931 3.960 0.002 0.000 0.228 20 G C -0.820 174.040 174.900 -0.065 0.000 1.372 20 G CA -0.298 44.773 45.100 -0.048 0.000 0.862 20 G HN 1.062 nan 8.290 nan 0.000 0.547 21 I N -0.353 120.159 120.570 -0.098 0.000 2.533 21 I HA 0.584 4.756 4.170 0.002 0.000 0.290 21 I C -0.720 175.308 176.117 -0.148 0.000 1.056 21 I CA -0.829 60.397 61.300 -0.124 0.000 1.057 21 I CB 1.921 39.824 38.000 -0.162 0.000 1.240 21 I HN 0.589 nan 8.210 nan 0.000 0.423 22 L N 7.595 128.750 121.223 -0.114 0.000 2.457 22 L HA 0.501 4.842 4.340 0.002 0.000 0.266 22 L C -0.980 175.854 176.870 -0.060 0.000 0.979 22 L CA 0.175 54.957 54.840 -0.098 0.000 0.857 22 L CB 1.311 43.344 42.059 -0.043 0.000 1.213 22 L HN 0.735 nan 8.230 nan 0.000 0.418 23 Q N 4.142 123.914 119.800 -0.047 0.000 2.534 23 Q HA 0.994 5.335 4.340 0.002 0.000 0.290 23 Q C -1.740 174.453 176.000 0.322 0.000 0.991 23 Q CA -1.076 54.785 55.803 0.098 0.000 0.783 23 Q CB 2.174 30.938 28.738 0.043 0.000 1.470 23 Q HN 0.696 nan 8.270 nan 0.000 0.406 24 A N 1.085 124.206 122.820 0.501 0.000 2.556 24 A HA 0.922 5.244 4.320 0.002 0.000 0.294 24 A C -1.378 176.622 177.584 0.694 0.000 1.091 24 A CA -0.808 51.578 52.037 0.582 0.000 0.704 24 A CB 1.947 21.084 19.000 0.228 0.000 1.300 24 A HN 0.857 nan 8.150 nan 0.000 0.406 25 R N 0.393 121.131 120.500 0.396 0.000 2.739 25 R HA 0.800 5.141 4.340 0.002 0.000 0.271 25 R C -2.122 174.271 176.300 0.155 0.000 1.010 25 R CA -0.732 55.417 56.100 0.081 0.000 0.897 25 R CB 1.267 31.119 30.300 -0.746 0.000 1.236 25 R HN 0.518 nan 8.270 nan 0.000 0.466 26 I N 3.007 123.582 120.570 0.009 0.000 2.418 26 I HA 0.407 4.579 4.170 0.002 0.000 0.287 26 I C -0.714 175.388 176.117 -0.025 0.000 1.008 26 I CA -0.881 60.433 61.300 0.024 0.000 1.104 26 I CB 1.936 39.905 38.000 -0.051 0.000 1.264 26 I HN 0.462 nan 8.210 nan 0.000 0.438 27 I N 5.958 126.568 120.570 0.066 0.000 2.439 27 I HA 0.337 4.508 4.170 0.002 0.000 0.285 27 I C 0.082 176.232 176.117 0.056 0.000 1.021 27 I CA -0.668 60.645 61.300 0.021 0.000 1.091 27 I CB 1.438 39.424 38.000 -0.023 0.000 1.242 27 I HN 0.585 nan 8.210 nan 0.000 0.439 28 N N 5.095 123.799 118.700 0.007 0.000 2.714 28 N HA -0.187 4.555 4.740 0.002 0.000 0.253 28 N C 0.870 176.383 175.510 0.006 0.000 1.024 28 N CA 1.336 54.390 53.050 0.006 0.000 0.726 28 N CB -0.671 37.825 38.487 0.014 0.000 0.908 28 N HN 1.180 nan 8.380 nan 0.000 0.542 29 G N -2.259 106.537 108.800 -0.008 0.000 2.162 29 G HA2 -0.271 3.690 3.960 0.002 0.000 0.260 29 G HA3 -0.271 3.690 3.960 0.002 0.000 0.260 29 G C -0.045 174.838 174.900 -0.028 0.000 0.976 29 G CA 0.494 45.583 45.100 -0.018 0.000 0.655 29 G HN 0.823 nan 8.290 nan 0.000 0.533 30 V N 1.147 121.047 119.914 -0.024 0.000 2.487 30 V HA 0.650 4.772 4.120 0.002 0.000 0.298 30 V C 0.341 176.361 176.094 -0.124 0.000 1.028 30 V CA -0.844 61.391 62.300 -0.109 0.000 0.860 30 V CB 2.027 33.757 31.823 -0.155 0.000 0.991 30 V HN 0.384 nan 8.190 nan 0.000 0.427 31 I N 4.847 125.318 120.570 -0.166 0.000 2.385 31 I HA 0.526 4.698 4.170 0.002 0.000 0.294 31 I C -1.298 174.694 176.117 -0.209 0.000 0.988 31 I CA -0.334 60.931 61.300 -0.059 0.000 1.265 31 I CB 1.041 39.031 38.000 -0.017 0.000 1.388 31 I HN 0.589 nan 8.210 nan 0.000 0.480 32 Y N 5.579 125.939 120.300 0.099 0.000 2.364 32 Y HA 0.602 5.153 4.550 0.002 0.000 0.340 32 Y C -0.465 175.620 175.900 0.310 0.000 0.975 32 Y CA -0.857 57.347 58.100 0.172 0.000 1.089 32 Y CB 1.926 40.440 38.460 0.091 0.000 1.192 32 Y HN 0.149 nan 8.280 nan 0.000 0.454 33 V N 3.932 124.130 119.914 0.474 0.000 2.709 33 V HA 0.692 4.814 4.120 0.002 0.000 0.308 33 V C -0.760 175.503 176.094 0.282 0.000 1.062 33 V CA -1.173 61.398 62.300 0.451 0.000 0.901 33 V CB 1.963 34.073 31.823 0.478 0.000 1.003 33 V HN 0.842 nan 8.190 nan 0.000 0.425 34 R N 2.101 122.607 120.500 0.010 0.000 2.725 34 R HA 0.899 5.241 4.340 0.002 0.000 0.277 34 R C -0.420 175.403 176.300 -0.796 0.000 0.987 34 R CA -0.791 55.031 56.100 -0.463 0.000 0.901 34 R CB 2.396 32.527 30.300 -0.282 0.000 1.207 34 R HN 0.861 nan 8.270 nan 0.000 0.463 35 G N 1.039 109.047 108.800 -1.321 0.000 2.566 35 G HA2 0.339 4.301 3.960 0.002 0.000 0.311 35 G HA3 0.339 4.301 3.960 0.002 0.000 0.311 35 G C -1.452 173.176 174.900 -0.454 0.000 1.322 35 G CA -0.698 43.912 45.100 -0.816 0.000 0.969 35 G HN 0.546 nan 8.290 nan 0.000 0.490 36 N N 1.028 119.575 118.700 -0.256 0.000 2.504 36 N HA 0.248 4.990 4.740 0.002 0.000 0.280 36 N C 0.091 175.540 175.510 -0.102 0.000 1.052 36 N CA -0.305 52.641 53.050 -0.174 0.000 0.887 36 N CB 1.521 39.896 38.487 -0.186 0.000 1.323 36 N HN 0.409 nan 8.380 nan 0.000 0.509 37 S N 2.075 117.737 115.700 -0.063 0.000 3.524 37 S HA -0.187 4.284 4.470 0.002 0.000 0.377 37 S C 0.162 174.766 174.600 0.006 0.000 0.949 37 S CA 0.275 58.463 58.200 -0.019 0.000 1.264 37 S CB -1.533 61.642 63.200 -0.042 0.000 0.918 37 S HN 0.532 nan 8.310 nan 0.000 0.517 38 I N 2.159 122.746 120.570 0.028 0.000 2.312 38 I HA 0.259 4.430 4.170 0.002 0.000 0.291 38 I C -2.124 174.032 176.117 0.065 0.000 1.031 38 I CA -2.380 58.943 61.300 0.038 0.000 1.293 38 I CB 0.954 38.987 38.000 0.055 0.000 1.403 38 I HN -0.021 nan 8.210 nan 0.000 0.484 39 P HA 0.084 nan 4.420 nan 0.000 0.276 39 P C -0.578 176.756 177.300 0.056 0.000 1.253 39 P CA -0.112 63.020 63.100 0.055 0.000 0.766 39 P CB 0.631 32.351 31.700 0.032 0.000 0.845 40 V N 2.206 122.168 119.914 0.080 0.000 2.881 40 V HA 0.740 4.861 4.120 0.002 0.000 0.316 40 V C -2.526 173.600 176.094 0.053 0.000 1.070 40 V CA -3.177 59.170 62.300 0.077 0.000 0.976 40 V CB 1.070 32.969 31.823 0.126 0.000 1.038 40 V HN 0.223 nan 8.190 nan 0.000 0.446 41 P HA 0.172 nan 4.420 nan 0.000 0.269 41 P C -0.528 176.771 177.300 -0.001 0.000 1.215 41 P CA -0.132 62.975 63.100 0.012 0.000 0.780 41 P CB 0.101 31.807 31.700 0.009 0.000 0.898 42 N N 0.500 119.179 118.700 -0.035 0.000 2.292 42 N HA 0.037 4.779 4.740 0.002 0.000 0.258 42 N C -0.577 174.896 175.510 -0.063 0.000 1.261 42 N CA 0.463 53.470 53.050 -0.072 0.000 0.845 42 N CB -0.167 38.273 38.487 -0.079 0.000 1.064 42 N HN 0.071 nan 8.380 nan 0.000 0.471 43 V N 0.795 120.655 119.914 -0.090 0.000 2.483 43 V HA 0.590 4.711 4.120 0.002 0.000 0.297 43 V C 0.456 176.510 176.094 -0.067 0.000 1.027 43 V CA -1.255 61.022 62.300 -0.037 0.000 0.855 43 V CB 1.372 33.218 31.823 0.039 0.000 0.995 43 V HN 0.757 nan 8.190 nan 0.000 0.424 44 A N 6.420 129.207 122.820 -0.054 0.000 2.332 44 A HA 0.713 5.034 4.320 0.002 0.000 0.258 44 A C -2.484 175.156 177.584 0.094 0.000 1.087 44 A CA -1.473 50.532 52.037 -0.054 0.000 0.802 44 A CB -0.101 18.755 19.000 -0.239 0.000 1.042 44 A HN 0.675 nan 8.150 nan 0.000 0.489 45 P HA 0.031 nan 4.420 nan 0.000 0.261 45 P C 0.359 177.783 177.300 0.207 0.000 1.183 45 P CA 0.616 63.786 63.100 0.116 0.000 0.761 45 P CB 0.202 31.947 31.700 0.074 0.000 0.785 46 N N 0.012 118.802 118.700 0.149 0.000 2.965 46 N HA -0.186 4.556 4.740 0.002 0.000 0.232 46 N C -0.308 175.217 175.510 0.026 0.000 0.913 46 N CA 0.957 54.054 53.050 0.078 0.000 0.981 46 N CB -1.181 37.320 38.487 0.024 0.000 1.077 46 N HN 0.291 nan 8.380 nan 0.000 0.589 47 F N 0.869 120.825 119.950 0.011 0.000 2.408 47 F HA 0.612 5.140 4.527 0.002 0.000 0.325 47 F C 1.002 176.813 175.800 0.017 0.000 1.082 47 F CA -0.293 57.711 58.000 0.008 0.000 1.032 47 F CB 0.856 39.856 39.000 0.000 0.000 1.259 47 F HN -0.171 nan 8.300 nan 0.000 0.503 48 I N 1.486 122.167 120.570 0.185 0.000 2.498 48 I HA 0.425 4.596 4.170 0.002 0.000 0.290 48 I C -1.270 174.908 176.117 0.102 0.000 1.032 48 I CA -0.801 60.559 61.300 0.100 0.000 1.073 48 I CB 1.987 40.000 38.000 0.023 0.000 1.251 48 I HN 0.065 nan 8.210 nan 0.000 0.426 49 V N 7.375 127.335 119.914 0.077 0.000 2.448 49 V HA 0.401 4.523 4.120 0.002 0.000 0.295 49 V C -2.252 173.853 176.094 0.019 0.000 1.025 49 V CA -1.889 60.445 62.300 0.056 0.000 0.859 49 V CB 1.879 33.742 31.823 0.068 0.000 0.988 49 V HN 0.531 nan 8.190 nan 0.000 0.431 50 P HA 0.177 nan 4.420 nan 0.000 0.268 50 P C 0.250 177.534 177.300 -0.026 0.000 1.205 50 P CA 0.258 63.344 63.100 -0.023 0.000 0.771 50 P CB 1.106 32.794 31.700 -0.021 0.000 0.858 51 V N 1.493 121.374 119.914 -0.054 0.000 2.950 51 V HA 0.464 4.586 4.120 0.002 0.000 0.231 51 V C 0.931 176.984 176.094 -0.067 0.000 1.205 51 V CA 1.137 63.411 62.300 -0.044 0.000 1.239 51 V CB -0.277 31.522 31.823 -0.040 0.000 1.050 51 V HN 0.728 nan 8.190 nan 0.000 0.498 52 G N 0.055 108.781 108.800 -0.125 0.000 2.708 52 G HA2 0.620 4.581 3.960 0.002 0.000 0.289 52 G HA3 0.620 4.581 3.960 0.002 0.000 0.289 52 G C -1.075 173.666 174.900 -0.266 0.000 1.416 52 G CA 0.225 45.221 45.100 -0.173 0.000 0.829 52 G HN 0.318 nan 8.290 nan 0.000 0.480 53 T N -2.013 112.377 114.554 -0.274 0.000 2.906 53 T HA 0.689 5.040 4.350 0.002 0.000 0.295 53 T C -0.942 173.545 174.700 -0.355 0.000 1.061 53 T CA -0.713 61.210 62.100 -0.295 0.000 1.000 53 T CB 1.630 70.437 68.868 -0.102 0.000 1.103 53 T HN 0.249 nan 8.240 nan 0.000 0.486 54 F N 2.028 121.925 119.950 -0.088 0.000 2.427 54 F HA 0.454 4.982 4.527 0.002 0.000 0.352 54 F C -1.881 173.926 175.800 0.011 0.000 1.100 54 F CA -2.032 55.879 58.000 -0.148 0.000 1.191 54 F CB -0.047 38.826 39.000 -0.212 0.000 1.128 54 F HN 0.365 nan 8.300 nan 0.000 0.533 55 P HA 0.029 nan 4.420 nan 0.000 0.267 55 P C -2.001 175.506 177.300 0.344 0.000 1.200 55 P CA -0.847 62.427 63.100 0.291 0.000 0.772 55 P CB 0.143 32.044 31.700 0.335 0.000 0.855 56 P HA -0.188 nan 4.420 nan 0.000 0.224 56 P C 1.069 178.454 177.300 0.140 0.000 1.142 56 P CA 1.382 64.578 63.100 0.160 0.000 0.778 56 P CB -0.326 31.434 31.700 0.100 0.000 0.764 57 A N -1.231 121.679 122.820 0.150 0.000 1.972 57 A HA -0.166 4.156 4.320 0.002 0.000 0.219 57 A C 1.791 179.333 177.584 -0.070 0.000 1.169 57 A CA 1.281 53.321 52.037 0.006 0.000 0.635 57 A CB -1.675 17.279 19.000 -0.077 0.000 0.810 57 A HN 0.161 nan 8.150 nan 0.000 0.446 58 F N -0.434 119.529 119.950 0.022 0.000 2.502 58 F HA 0.292 4.821 4.527 0.003 0.000 0.298 58 F C 1.841 177.598 175.800 -0.072 0.000 1.111 58 F CA 0.731 58.705 58.000 -0.044 0.000 1.445 58 F CB -0.277 38.662 39.000 -0.103 0.000 1.081 58 F HN 0.517 nan 8.300 nan 0.000 0.558 59 G N 0.043 108.916 108.800 0.121 0.000 2.584 59 G HA2 -0.268 3.694 3.960 0.002 0.000 0.229 59 G HA3 -0.268 3.694 3.960 0.002 0.000 0.229 59 G C 0.597 175.523 174.900 0.044 0.000 1.320 59 G CA 0.036 45.168 45.100 0.054 0.000 0.891 59 G HN 0.073 nan 8.290 nan 0.000 0.573 60 T N 1.100 115.665 114.554 0.018 0.000 3.018 60 T HA 0.076 4.427 4.350 0.002 0.000 0.246 60 T C 1.581 176.279 174.700 -0.004 0.000 1.026 60 T CA 1.054 63.163 62.100 0.014 0.000 1.081 60 T CB -0.199 68.678 68.868 0.015 0.000 0.970 60 T HN 0.903 nan 8.240 nan 0.000 0.475 61 N N 2.955 121.648 118.700 -0.013 0.000 2.683 61 N HA 0.081 4.822 4.740 0.002 0.000 0.256 61 N C -0.130 175.360 175.510 -0.033 0.000 1.270 61 N CA 0.018 53.057 53.050 -0.018 0.000 0.954 61 N CB -1.006 37.472 38.487 -0.015 0.000 1.289 61 N HN 0.409 nan 8.380 nan 0.000 0.508 62 L N 0.016 121.207 121.223 -0.053 0.000 2.399 62 L HA 0.460 4.801 4.340 0.002 0.000 0.266 62 L C -1.766 175.078 176.870 -0.042 0.000 1.114 62 L CA -1.939 52.845 54.840 -0.093 0.000 0.804 62 L CB 0.584 42.526 42.059 -0.195 0.000 1.146 62 L HN 0.044 nan 8.230 nan 0.000 0.451 63 P HA 0.144 nan 4.420 nan 0.000 0.276 63 P C -1.464 175.835 177.300 -0.002 0.000 1.261 63 P CA -0.560 62.571 63.100 0.050 0.000 0.800 63 P CB 1.015 32.822 31.700 0.178 0.000 1.066 64 Q N 1.070 120.904 119.800 0.056 0.000 2.330 64 Q HA 0.652 4.994 4.340 0.002 0.000 0.269 64 Q C -1.630 174.444 176.000 0.122 0.000 1.022 64 Q CA -0.514 55.278 55.803 -0.019 0.000 0.796 64 Q CB 0.669 29.409 28.738 0.003 0.000 1.271 64 Q HN 0.446 nan 8.270 nan 0.000 0.450 65 F N -0.269 119.676 119.950 -0.008 0.000 2.744 65 F HA 0.573 5.101 4.527 0.002 0.000 0.311 65 F C -1.550 174.235 175.800 -0.025 0.000 1.144 65 F CA -1.208 56.783 58.000 -0.015 0.000 0.938 65 F CB 1.016 40.009 39.000 -0.013 0.000 1.292 65 F HN 0.269 nan 8.300 nan 0.000 0.444 66 D N 1.802 122.313 120.400 0.184 0.000 2.193 66 D HA 0.582 5.224 4.640 0.002 0.000 0.244 66 D C -0.470 175.948 176.300 0.196 0.000 1.064 66 D CA -0.068 53.986 54.000 0.089 0.000 0.845 66 D CB 2.007 42.827 40.800 0.033 0.000 1.148 66 D HN 0.823 nan 8.370 nan 0.000 0.464 67 S N 0.224 116.009 115.700 0.143 0.000 2.810 67 S HA 0.707 5.178 4.470 0.002 0.000 0.315 67 S C -0.206 174.415 174.600 0.035 0.000 1.138 67 S CA -0.838 57.443 58.200 0.136 0.000 0.889 67 S CB 1.303 64.650 63.200 0.244 0.000 1.236 67 S HN 0.147 nan 8.310 nan 0.000 0.548 68 S N -0.363 115.362 115.700 0.041 0.000 2.585 68 S HA 0.816 5.288 4.470 0.002 0.000 0.277 68 S C 0.394 175.002 174.600 0.013 0.000 1.241 68 S CA -0.165 58.040 58.200 0.009 0.000 1.041 68 S CB 1.020 64.235 63.200 0.026 0.000 0.987 68 S HN 1.093 nan 8.310 nan 0.000 0.512 69 G N 0.599 109.373 108.800 -0.042 0.000 3.021 69 G HA2 0.734 4.696 3.960 0.002 0.000 0.290 69 G HA3 0.734 4.696 3.960 0.002 0.000 0.290 69 G C -1.033 173.827 174.900 -0.067 0.000 1.291 69 G CA -0.607 44.489 45.100 -0.006 0.000 0.834 69 G HN 0.767 nan 8.290 nan 0.000 0.564 70 T N -1.867 112.646 114.554 -0.068 0.000 2.887 70 T HA 0.721 5.072 4.350 0.002 0.000 0.288 70 T C -1.123 173.497 174.700 -0.134 0.000 1.021 70 T CA -0.581 61.488 62.100 -0.053 0.000 1.000 70 T CB 1.796 70.694 68.868 0.050 0.000 1.034 70 T HN 0.191 nan 8.240 nan 0.000 0.467 71 F N 1.307 121.315 119.950 0.096 0.000 2.399 71 F HA 0.683 5.211 4.527 0.002 0.000 0.328 71 F C -0.252 175.640 175.800 0.154 0.000 1.084 71 F CA -0.887 57.170 58.000 0.096 0.000 1.053 71 F CB 1.255 40.283 39.000 0.047 0.000 1.209 71 F HN 0.734 nan 8.300 nan 0.000 0.502 72 Y N 1.514 121.939 120.300 0.209 0.000 2.399 72 Y HA 0.532 5.084 4.550 0.002 0.000 0.327 72 Y C -1.025 174.890 175.900 0.024 0.000 1.111 72 Y CA -0.790 57.366 58.100 0.093 0.000 1.047 72 Y CB 1.596 40.090 38.460 0.056 0.000 1.259 72 Y HN 0.631 nan 8.280 nan 0.000 0.434 73 S N 3.054 118.209 115.700 -0.909 0.000 2.547 73 S HA 0.372 4.844 4.470 0.002 0.000 0.270 73 S C -1.201 172.884 174.600 -0.860 0.000 1.150 73 S CA -0.618 57.010 58.200 -0.953 0.000 0.850 73 S CB 1.172 64.010 63.200 -0.602 0.000 1.118 73 S HN 1.023 nan 8.310 nan 0.000 0.461 74 H N 0.860 119.643 119.070 -0.480 0.000 2.626 74 H HA -0.130 4.427 4.556 0.002 0.000 0.317 74 H C 1.385 176.605 175.328 -0.181 0.000 1.140 74 H CA 1.229 57.141 56.048 -0.226 0.000 1.134 74 H CB -1.606 28.070 29.762 -0.143 0.000 1.486 74 H HN 2.036 nan 8.280 nan 0.000 0.417 75 G N 0.041 108.796 108.800 -0.076 0.000 2.168 75 G HA2 -0.333 3.628 3.960 0.002 0.000 0.257 75 G HA3 -0.333 3.628 3.960 0.002 0.000 0.257 75 G C -0.174 174.818 174.900 0.153 0.000 0.997 75 G CA 0.285 45.501 45.100 0.194 0.000 0.708 75 G HN 0.659 nan 8.290 nan 0.000 0.520 76 N N -0.450 118.241 118.700 -0.015 0.000 2.296 76 N HA 0.603 5.345 4.740 0.002 0.000 0.294 76 N C -0.542 175.031 175.510 0.106 0.000 1.033 76 N CA -0.533 52.545 53.050 0.047 0.000 0.839 76 N CB 2.007 40.494 38.487 0.000 0.000 1.395 76 N HN 0.135 nan 8.380 nan 0.000 0.479 77 L N 1.370 122.700 121.223 0.179 0.000 2.334 77 L HA 0.529 4.870 4.340 0.002 0.000 0.276 77 L C 0.160 177.124 176.870 0.157 0.000 1.014 77 L CA -0.448 54.519 54.840 0.212 0.000 0.815 77 L CB 1.656 43.834 42.059 0.197 0.000 1.268 77 L HN 0.550 nan 8.230 nan 0.000 0.428 78 S N 1.896 117.715 115.700 0.198 0.000 2.632 78 S HA 0.587 5.058 4.470 0.002 0.000 0.289 78 S C -0.836 173.894 174.600 0.218 0.000 1.115 78 S CA -0.884 57.435 58.200 0.198 0.000 0.889 78 S CB 1.957 65.282 63.200 0.208 0.000 1.116 78 S HN 0.411 nan 8.310 nan 0.000 0.486 79 L N 3.302 124.630 121.223 0.175 0.000 2.500 79 L HA 0.394 4.736 4.340 0.002 0.000 0.272 79 L C 0.362 177.324 176.870 0.153 0.000 1.149 79 L CA 0.648 55.560 54.840 0.120 0.000 0.897 79 L CB -0.046 42.069 42.059 0.094 0.000 1.178 79 L HN 0.909 nan 8.230 nan 0.000 0.473 80 S N 5.419 121.041 115.700 -0.129 0.000 2.651 80 S HA 0.659 5.131 4.470 0.002 0.000 0.291 80 S C -0.514 173.972 174.600 -0.190 0.000 1.141 80 S CA -0.975 56.967 58.200 -0.430 0.000 1.027 80 S CB 1.558 63.912 63.200 -1.410 0.000 1.043 80 S HN 0.743 nan 8.310 nan 0.000 0.530 81 L N 2.203 123.346 121.223 -0.132 0.000 2.317 81 L HA 0.625 4.967 4.340 0.002 0.000 0.281 81 L C -1.337 175.430 176.870 -0.172 0.000 1.024 81 L CA -0.982 53.803 54.840 -0.092 0.000 0.810 81 L CB 0.868 42.917 42.059 -0.018 0.000 1.240 81 L HN 0.651 nan 8.230 nan 0.000 0.427 82 I N 4.661 125.114 120.570 -0.194 0.000 2.330 82 I HA 0.284 4.455 4.170 0.002 0.000 0.289 82 I C -0.330 175.637 176.117 -0.249 0.000 1.001 82 I CA -0.350 60.756 61.300 -0.324 0.000 1.193 82 I CB 1.146 38.850 38.000 -0.493 0.000 1.345 82 I HN 0.631 nan 8.210 nan 0.000 0.461 83 N N 7.196 125.747 118.700 -0.248 0.000 2.426 83 N HA 0.283 5.024 4.740 0.002 0.000 0.257 83 N C -0.986 174.370 175.510 -0.257 0.000 1.002 83 N CA -0.427 52.502 53.050 -0.202 0.000 0.942 83 N CB 1.175 39.582 38.487 -0.134 0.000 1.112 83 N HN 0.467 nan 8.380 nan 0.000 0.499 84 M N 3.314 122.712 119.600 -0.336 0.000 2.294 84 M HA 0.451 4.933 4.480 0.002 0.000 0.335 84 M C -0.952 175.194 176.300 -0.257 0.000 1.079 84 M CA -0.215 54.864 55.300 -0.367 0.000 0.982 84 M CB 1.088 33.227 32.600 -0.768 0.000 1.651 84 M HN 0.528 nan 8.290 nan 0.000 0.437 85 S N 3.716 119.364 115.700 -0.088 0.000 2.636 85 S HA 0.656 5.127 4.470 0.002 0.000 0.268 85 S C -2.751 171.892 174.600 0.072 0.000 1.159 85 S CA -0.962 57.218 58.200 -0.033 0.000 0.815 85 S CB 0.767 63.948 63.200 -0.032 0.000 1.130 85 S HN 0.480 nan 8.310 nan 0.000 0.471 86 P HA -0.055 nan 4.420 nan 0.000 0.217 86 P C 1.115 178.503 177.300 0.147 0.000 1.148 86 P CA 1.546 64.692 63.100 0.076 0.000 0.834 86 P CB -0.143 31.578 31.700 0.035 0.000 0.783 87 S N -1.829 113.924 115.700 0.090 0.000 2.522 87 S HA 0.296 4.767 4.470 0.002 0.000 0.227 87 S C 1.212 175.827 174.600 0.024 0.000 0.986 87 S CA 0.796 59.029 58.200 0.055 0.000 0.929 87 S CB -0.369 62.838 63.200 0.011 0.000 0.769 87 S HN 0.438 nan 8.310 nan 0.000 0.529 88 G N 1.022 109.852 108.800 0.051 0.000 2.295 88 G HA2 -0.014 3.948 3.960 0.002 0.000 0.195 88 G HA3 -0.014 3.948 3.960 0.002 0.000 0.195 88 G C -1.520 173.248 174.900 -0.221 0.000 1.269 88 G CA -0.878 44.084 45.100 -0.230 0.000 1.170 88 G HN 0.112 nan 8.290 nan 0.000 0.511 89 I N 1.742 122.124 120.570 -0.313 0.000 2.441 89 I HA 0.765 4.936 4.170 0.002 0.000 0.295 89 I C 0.632 176.634 176.117 -0.192 0.000 0.994 89 I CA -0.217 60.934 61.300 -0.250 0.000 1.144 89 I CB 0.868 38.727 38.000 -0.235 0.000 1.314 89 I HN 1.380 nan 8.210 nan 0.000 0.445 90 A N 5.409 128.117 122.820 -0.187 0.000 2.556 90 A HA 0.781 5.102 4.320 0.002 0.000 0.294 90 A C -1.574 175.925 177.584 -0.142 0.000 1.091 90 A CA -0.614 51.347 52.037 -0.126 0.000 0.704 90 A CB 2.248 21.198 19.000 -0.084 0.000 1.300 90 A HN 0.431 nan 8.150 nan 0.000 0.406 91 V N 0.691 120.563 119.914 -0.070 0.000 2.540 91 V HA 0.818 4.940 4.120 0.002 0.000 0.302 91 V C 0.330 176.456 176.094 0.052 0.000 1.035 91 V CA 0.480 62.747 62.300 -0.055 0.000 0.873 91 V CB 1.643 33.444 31.823 -0.037 0.000 0.992 91 V HN 1.552 nan 8.190 nan 0.000 0.428 92 G N 3.414 112.246 108.800 0.053 0.000 2.473 92 G HA2 0.421 4.382 3.960 0.002 0.000 0.321 92 G HA3 0.421 4.382 3.960 0.002 0.000 0.321 92 G C -1.058 173.995 174.900 0.256 0.000 1.200 92 G CA -0.725 44.449 45.100 0.123 0.000 0.963 92 G HN 0.673 nan 8.290 nan 0.000 0.483 93 N N 0.950 119.794 118.700 0.241 0.000 2.558 93 N HA 0.384 5.125 4.740 0.002 0.000 0.242 93 N C -1.820 173.789 175.510 0.164 0.000 0.979 93 N CA -2.373 50.835 53.050 0.263 0.000 0.931 93 N CB 2.444 41.003 38.487 0.120 0.000 1.122 93 N HN 0.122 nan 8.380 nan 0.000 0.508 94 P HA 0.093 nan 4.420 nan 0.000 0.249 94 P C -0.588 176.764 177.300 0.087 0.000 1.229 94 P CA 0.148 63.310 63.100 0.103 0.000 0.788 94 P CB 0.297 32.052 31.700 0.091 0.000 1.072 95 N N 1.490 120.246 118.700 0.093 0.000 2.495 95 N HA 0.038 4.779 4.740 0.002 0.000 0.280 95 N C 1.071 176.603 175.510 0.036 0.000 1.168 95 N CA -0.236 52.849 53.050 0.058 0.000 0.978 95 N CB 0.476 38.992 38.487 0.047 0.000 1.191 95 N HN 0.055 nan 8.380 nan 0.000 0.497 96 N N -1.140 117.575 118.700 0.025 0.000 2.398 96 N HA -0.060 4.681 4.740 0.002 0.000 0.188 96 N C 0.148 175.660 175.510 0.003 0.000 1.122 96 N CA 0.208 53.270 53.050 0.019 0.000 0.866 96 N CB 0.155 38.653 38.487 0.018 0.000 0.970 96 N HN 0.383 nan 8.380 nan 0.000 0.462 97 T N -0.784 113.763 114.554 -0.012 0.000 2.940 97 T HA 0.393 4.745 4.350 0.002 0.000 0.288 97 T C -0.683 173.978 174.700 -0.064 0.000 1.033 97 T CA -0.706 61.373 62.100 -0.035 0.000 1.033 97 T CB 1.263 70.108 68.868 -0.039 0.000 1.079 97 T HN 0.136 nan 8.240 nan 0.000 0.496 98 S N 2.959 118.611 115.700 -0.082 0.000 2.562 98 S HA 0.344 4.816 4.470 0.002 0.000 0.281 98 S C 0.070 174.557 174.600 -0.189 0.000 1.333 98 S CA -0.604 57.524 58.200 -0.120 0.000 1.052 98 S CB -0.130 63.005 63.200 -0.110 0.000 0.884 98 S HN 0.595 nan 8.310 nan 0.000 0.506 99 M N 4.944 124.361 119.600 -0.304 0.000 2.069 99 M HA 0.317 4.798 4.480 0.002 0.000 0.349 99 M C -0.574 175.513 176.300 -0.355 0.000 1.194 99 M CA 0.169 55.171 55.300 -0.497 0.000 1.081 99 M CB -0.123 31.761 32.600 -1.194 0.000 1.500 99 M HN 0.647 nan 8.290 nan 0.000 0.438 100 N N 0.656 119.214 118.700 -0.237 0.000 2.269 100 N HA 0.597 5.338 4.740 0.002 0.000 0.304 100 N C 0.552 175.987 175.510 -0.125 0.000 1.072 100 N CA -0.457 52.504 53.050 -0.147 0.000 0.802 100 N CB 1.822 40.246 38.487 -0.104 0.000 1.348 100 N HN 0.869 nan 8.380 nan 0.000 0.484 101 G N 0.841 109.588 108.800 -0.090 0.000 2.249 101 G HA2 -0.269 3.693 3.960 0.002 0.000 0.273 101 G HA3 -0.269 3.693 3.960 0.002 0.000 0.273 101 G C -0.323 174.520 174.900 -0.095 0.000 1.036 101 G CA 0.314 45.361 45.100 -0.088 0.000 0.824 101 G HN 0.346 nan 8.290 nan 0.000 0.504 102 K N 0.655 121.032 120.400 -0.038 0.000 2.098 102 K HA 0.654 4.975 4.320 0.002 0.000 0.258 102 K C 0.702 177.382 176.600 0.134 0.000 0.973 102 K CA 0.079 56.398 56.287 0.054 0.000 0.898 102 K CB 1.384 33.971 32.500 0.145 0.000 1.057 102 K HN 0.455 nan 8.250 nan 0.000 0.447 103 T N -1.303 113.363 114.554 0.187 0.000 2.895 103 T HA 0.715 5.067 4.350 0.002 0.000 0.283 103 T C 0.569 175.392 174.700 0.205 0.000 1.014 103 T CA -0.968 61.240 62.100 0.179 0.000 1.037 103 T CB 0.654 69.623 68.868 0.168 0.000 1.006 103 T HN 0.543 nan 8.240 nan 0.000 0.468 104 I N -0.811 119.844 120.570 0.141 0.000 2.493 104 I HA 0.816 4.988 4.170 0.002 0.000 0.298 104 I C -0.663 175.513 176.117 0.099 0.000 0.998 104 I CA -0.852 60.506 61.300 0.095 0.000 1.137 104 I CB 2.238 40.260 38.000 0.037 0.000 1.310 104 I HN 0.528 nan 8.210 nan 0.000 0.445 105 S N 5.115 120.867 115.700 0.086 0.000 2.526 105 S HA 0.884 5.355 4.470 0.002 0.000 0.293 105 S C -0.851 173.840 174.600 0.153 0.000 1.092 105 S CA -0.548 57.672 58.200 0.033 0.000 0.980 105 S CB 1.635 64.813 63.200 -0.036 0.000 1.048 105 S HN 0.719 nan 8.310 nan 0.000 0.483 106 F N -0.629 119.297 119.950 -0.040 0.000 2.807 106 F HA 0.901 5.429 4.527 0.002 0.000 0.316 106 F C -1.393 174.420 175.800 0.022 0.000 1.162 106 F CA -1.274 56.717 58.000 -0.015 0.000 0.910 106 F CB 0.689 39.675 39.000 -0.024 0.000 1.314 106 F HN 0.703 nan 8.300 nan 0.000 0.454 107 A N 2.032 124.978 122.820 0.211 0.000 2.488 107 A HA 0.865 5.187 4.320 0.002 0.000 0.298 107 A C -1.928 175.858 177.584 0.337 0.000 1.044 107 A CA -0.615 51.528 52.037 0.176 0.000 0.693 107 A CB 1.609 20.666 19.000 0.096 0.000 1.272 107 A HN 1.769 nan 8.150 nan 0.000 0.402 108 L N -0.440 121.013 121.223 0.383 0.000 2.479 108 L HA 1.024 5.365 4.340 0.002 0.000 0.255 108 L C -0.367 176.689 176.870 0.311 0.000 1.026 108 L CA -0.466 54.599 54.840 0.375 0.000 0.842 108 L CB 1.680 44.036 42.059 0.495 0.000 1.444 108 L HN 1.389 nan 8.230 nan 0.000 0.409 109 S N -0.640 115.194 115.700 0.222 0.000 2.543 109 S HA 1.006 5.478 4.470 0.002 0.000 0.274 109 S C -1.025 173.555 174.600 -0.033 0.000 1.149 109 S CA -0.053 58.139 58.200 -0.014 0.000 0.866 109 S CB 1.209 64.201 63.200 -0.345 0.000 1.111 109 S HN 2.215 nan 8.310 nan 0.000 0.457 110 A N 1.638 124.419 122.820 -0.065 0.000 2.612 110 A HA 0.952 5.273 4.320 0.002 0.000 0.293 110 A C -3.305 174.225 177.584 -0.089 0.000 1.075 110 A CA -1.591 50.407 52.037 -0.064 0.000 0.680 110 A CB 0.961 20.009 19.000 0.080 0.000 1.279 110 A HN 0.637 nan 8.150 nan 0.000 0.411 111 P HA 0.278 nan 4.420 nan 0.000 0.269 111 P C -0.222 177.060 177.300 -0.030 0.000 1.209 111 P CA 0.131 63.197 63.100 -0.058 0.000 0.776 111 P CB 0.317 31.990 31.700 -0.044 0.000 0.876 112 L N 3.119 124.322 121.223 -0.034 0.000 2.482 112 L HA 0.148 4.489 4.340 0.002 0.000 0.273 112 L C 1.008 177.870 176.870 -0.015 0.000 1.228 112 L CA 0.215 55.040 54.840 -0.026 0.000 0.827 112 L CB -0.423 41.618 42.059 -0.030 0.000 1.099 112 L HN 0.401 nan 8.230 nan 0.000 0.494 113 L N 0.000 121.217 121.223 -0.011 0.000 2.949 113 L HA 0.000 4.341 4.340 0.002 0.000 0.249 113 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 113 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502