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 1rgb_1_K DATA FIRST_RESID 1 DATA SEQUENCE NLFQFAKMIN GKLGXAFSVW NYISYGcYcG WGGQGTPKDA TDRccFVHDc DATA SEQUENCE cYGRVRXXGX cXXXXXNPKL AIYSYSFKKG NIVcGKXNNG cLRDIcEcDR DATA SEQUENCE VAANcFHQNK NTYNKNYKFL SSXSRcRQTS EQc 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.649 175.510 0.232 0.000 1.280 1 N CA 0.000 53.112 53.050 0.104 0.000 0.885 1 N CB 0.000 38.549 38.487 0.103 0.000 1.341 2 L N -0.452 120.946 121.223 0.291 0.000 2.283 2 L HA -0.177 4.164 4.340 0.000 0.000 0.217 2 L C 1.654 178.629 176.870 0.174 0.000 1.104 2 L CA 1.517 56.531 54.840 0.290 0.000 0.772 2 L CB -0.783 41.384 42.059 0.180 0.000 0.899 2 L HN 0.516 nan 8.230 nan 0.000 0.439 3 F N 0.735 120.738 119.950 0.088 0.000 2.075 3 F HA -0.244 4.283 4.527 0.000 0.000 0.297 3 F C 2.860 178.705 175.800 0.076 0.000 1.113 3 F CA 1.804 59.840 58.000 0.059 0.000 1.218 3 F CB -0.336 38.683 39.000 0.032 0.000 0.984 3 F HN 0.050 nan 8.300 nan 0.000 0.472 4 Q N -1.096 118.849 119.800 0.242 0.000 2.084 4 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 4 Q C 2.221 178.355 176.000 0.223 0.000 0.978 4 Q CA 1.469 57.344 55.803 0.119 0.000 0.844 4 Q CB -0.498 28.068 28.738 -0.286 0.000 0.898 4 Q HN 0.348 nan 8.270 nan 0.000 0.426 5 F N 1.304 121.285 119.950 0.051 0.000 2.161 5 F HA -0.196 4.331 4.527 0.000 0.000 0.300 5 F C 2.029 177.831 175.800 0.003 0.000 1.089 5 F CA 1.126 59.157 58.000 0.053 0.000 1.282 5 F CB -0.877 38.172 39.000 0.082 0.000 1.010 5 F HN 0.014 nan 8.300 nan 0.000 0.485 6 A N 0.766 123.600 122.820 0.024 0.000 1.821 6 A HA -0.246 4.074 4.320 0.000 0.000 0.215 6 A C 2.255 179.811 177.584 -0.046 0.000 1.216 6 A CA 2.039 53.949 52.037 -0.211 0.000 0.615 6 A CB -0.997 17.811 19.000 -0.319 0.000 0.862 6 A HN 0.378 nan 8.150 nan 0.000 0.450 7 K N -0.952 119.482 120.400 0.055 0.000 2.207 7 K HA -0.255 4.065 4.320 0.000 0.000 0.208 7 K C 2.055 178.864 176.600 0.348 0.000 1.046 7 K CA 1.884 58.272 56.287 0.168 0.000 0.929 7 K CB -0.383 32.264 32.500 0.245 0.000 0.720 7 K HN 0.633 nan 8.250 nan 0.000 0.463 8 M N 0.795 120.634 119.600 0.398 0.000 2.091 8 M HA -0.196 4.284 4.480 0.000 0.000 0.259 8 M C 2.088 178.644 176.300 0.427 0.000 1.076 8 M CA 1.697 57.293 55.300 0.492 0.000 1.111 8 M CB -0.139 32.696 32.600 0.390 0.000 1.291 8 M HN 0.099 nan 8.290 nan 0.000 0.417 9 I N 0.988 121.689 120.570 0.219 0.000 2.113 9 I HA -0.369 3.801 4.170 0.000 0.000 0.242 9 I C 0.659 176.807 176.117 0.051 0.000 1.057 9 I CA 1.291 62.616 61.300 0.042 0.000 1.314 9 I CB -0.838 36.987 38.000 -0.292 0.000 1.022 9 I HN 0.407 nan 8.210 nan 0.000 0.408 10 N N 1.439 120.138 118.700 -0.003 0.000 3.254 10 N HA 0.110 4.851 4.740 0.000 0.000 0.308 10 N C 0.591 176.110 175.510 0.014 0.000 1.281 10 N CA 0.643 53.680 53.050 -0.022 0.000 1.212 10 N CB 0.715 39.145 38.487 -0.095 0.000 1.478 10 N HN 0.512 nan 8.380 nan 0.000 0.548 11 G N -0.104 108.721 108.800 0.042 0.000 3.159 11 G HA2 -0.100 3.860 3.960 0.000 0.000 0.185 11 G HA3 -0.100 3.860 3.960 0.000 0.000 0.185 11 G C 1.258 176.091 174.900 -0.112 0.000 1.523 11 G CA -0.051 44.884 45.100 -0.274 0.000 0.752 11 G HN 0.208 nan 8.290 nan 0.000 0.964 12 K N 0.019 120.554 120.400 0.226 0.000 2.262 12 K HA 0.404 4.724 4.320 0.000 0.000 0.200 12 K C 1.483 178.227 176.600 0.240 0.000 1.058 12 K CA 0.564 56.979 56.287 0.213 0.000 0.974 12 K CB -0.124 32.541 32.500 0.275 0.000 0.910 12 K HN 0.179 nan 8.250 nan 0.000 0.484 13 L N 0.429 121.798 121.223 0.244 0.000 2.700 13 L HA 0.420 4.760 4.340 0.000 0.000 0.234 13 L C 0.470 177.403 176.870 0.106 0.000 1.156 13 L CA 0.306 55.293 54.840 0.245 0.000 0.946 13 L CB 0.592 42.733 42.059 0.138 0.000 1.216 13 L HN 0.367 nan 8.230 nan 0.000 0.493 17 F N 0.283 120.204 119.950 -0.049 0.000 2.732 17 F HA -0.341 4.186 4.527 0.000 0.000 0.443 17 F C 1.765 177.514 175.800 -0.085 0.000 0.572 17 F CA 2.236 60.269 58.000 0.054 0.000 1.050 17 F CB -1.304 37.806 39.000 0.184 0.000 1.665 17 F HN 0.600 nan 8.300 nan 0.000 0.278 18 S N -0.193 115.537 115.700 0.050 0.000 2.368 18 S HA -0.212 4.258 4.470 0.000 0.000 0.225 18 S C 1.809 176.359 174.600 -0.082 0.000 1.030 18 S CA 1.139 59.346 58.200 0.012 0.000 0.999 18 S CB -0.580 62.625 63.200 0.007 0.000 0.844 18 S HN 0.537 nan 8.310 nan 0.000 0.459 19 V N 1.239 120.930 119.914 -0.371 0.000 2.357 19 V HA -0.285 3.835 4.120 0.000 0.000 0.257 19 V C 1.658 177.523 176.094 -0.381 0.000 1.082 19 V CA 2.082 64.052 62.300 -0.550 0.000 1.078 19 V CB -0.691 30.533 31.823 -0.999 0.000 0.663 19 V HN 0.742 nan 8.190 nan 0.000 0.455 20 W N -0.536 120.726 121.300 -0.063 0.000 2.402 20 W HA -0.090 4.570 4.660 0.000 0.000 0.286 20 W C 2.494 178.979 176.519 -0.057 0.000 1.221 20 W CA 0.643 57.955 57.345 -0.055 0.000 1.257 20 W CB -0.595 28.805 29.460 -0.100 0.000 1.120 20 W HN 0.240 nan 8.180 nan 0.000 0.551 21 N N -0.058 118.665 118.700 0.039 0.000 2.443 21 N HA -0.171 4.570 4.740 0.000 0.000 0.184 21 N C 0.493 175.666 175.510 -0.562 0.000 1.037 21 N CA 1.149 54.011 53.050 -0.314 0.000 0.896 21 N CB -0.230 37.886 38.487 -0.618 0.000 0.959 21 N HN 0.260 nan 8.380 nan 0.000 0.442 22 Y N -0.080 120.101 120.300 -0.198 0.000 2.481 22 Y HA 0.242 4.792 4.550 0.000 0.000 0.247 22 Y C 1.983 177.852 175.900 -0.051 0.000 1.151 22 Y CA -0.455 57.518 58.100 -0.212 0.000 1.238 22 Y CB -0.185 38.003 38.460 -0.454 0.000 1.179 22 Y HN 0.006 nan 8.280 nan 0.000 0.524 23 I N -2.334 118.344 120.570 0.180 0.000 2.315 23 I HA -0.175 3.995 4.170 0.000 0.000 0.251 23 I C 0.853 177.143 176.117 0.289 0.000 1.125 23 I CA 1.314 62.799 61.300 0.308 0.000 1.392 23 I CB -0.099 38.152 38.000 0.420 0.000 1.065 23 I HN 0.109 nan 8.210 nan 0.000 0.424 24 S N -1.558 114.180 115.700 0.064 0.000 2.547 24 S HA 0.656 5.126 4.470 0.000 0.000 0.270 24 S C -1.424 173.122 174.600 -0.090 0.000 1.150 24 S CA -0.473 57.734 58.200 0.011 0.000 0.850 24 S CB 1.520 64.707 63.200 -0.022 0.000 1.118 24 S HN 0.412 nan 8.310 nan 0.000 0.461 25 Y N 1.294 121.527 120.300 -0.111 0.000 2.888 25 Y HA 0.376 4.927 4.550 0.000 0.000 0.405 25 Y C -0.274 175.649 175.900 0.039 0.000 1.129 25 Y CA 0.642 58.697 58.100 -0.075 0.000 1.572 25 Y CB -0.505 37.901 38.460 -0.091 0.000 1.548 25 Y HN 1.862 nan 8.280 nan 0.000 0.567 26 G N 1.526 109.986 108.800 -0.567 0.000 2.915 26 G HA2 -0.248 3.712 3.960 0.000 0.000 0.337 26 G HA3 -0.248 3.712 3.960 0.000 0.000 0.337 26 G C 0.686 175.496 174.900 -0.150 0.000 1.477 26 G CA -0.342 44.558 45.100 -0.333 0.000 0.916 26 G HN 1.496 nan 8.290 nan 0.000 0.550 27 c N -0.392 118.118 118.600 -0.150 0.000 2.500 27 c HA 0.232 4.802 4.570 0.000 0.000 0.273 27 c C 1.803 175.583 174.090 -0.516 0.000 1.428 27 c CA 1.498 57.637 56.329 -0.316 0.000 1.766 27 c CB -1.413 40.859 42.510 -0.396 0.000 1.817 27 c HN 0.550 nan 8.230 nan 0.000 0.543 28 Y N -2.303 118.017 120.300 0.034 0.000 2.425 28 Y HA 0.264 4.814 4.550 0.000 0.000 0.261 28 Y C 1.554 177.558 175.900 0.173 0.000 1.084 28 Y CA -0.534 57.625 58.100 0.099 0.000 1.248 28 Y CB -0.472 38.056 38.460 0.112 0.000 1.270 28 Y HN 0.119 nan 8.280 nan 0.000 0.524 29 c N 1.045 119.853 118.600 0.347 0.000 2.656 29 c HA 0.557 5.127 4.570 0.000 0.000 0.391 29 c C 1.720 175.977 174.090 0.278 0.000 1.300 29 c CA 0.582 57.129 56.329 0.363 0.000 2.302 29 c CB 0.078 42.876 42.510 0.480 0.000 2.655 29 c HN 0.906 nan 8.230 nan 0.000 0.656 30 G N 1.275 110.230 108.800 0.259 0.000 2.591 30 G HA2 -0.263 3.697 3.960 0.000 0.000 0.298 30 G HA3 -0.263 3.697 3.960 0.000 0.000 0.298 30 G C -0.673 174.391 174.900 0.274 0.000 1.195 30 G CA 0.522 45.802 45.100 0.302 0.000 0.989 30 G HN 0.748 nan 8.290 nan 0.000 0.551 31 W N 1.681 123.046 121.300 0.109 0.000 2.381 31 W HA 0.600 5.261 4.660 0.000 0.000 0.329 31 W C 0.764 177.315 176.519 0.053 0.000 1.157 31 W CA 0.937 58.337 57.345 0.092 0.000 1.240 31 W CB 0.819 30.335 29.460 0.093 0.000 1.199 31 W HN 2.079 nan 8.180 nan 0.000 0.579 32 G N 0.458 109.388 108.800 0.217 0.000 2.721 32 G HA2 0.442 4.402 3.960 0.000 0.000 0.686 32 G HA3 0.442 4.402 3.960 0.000 0.000 0.686 32 G C -0.409 174.456 174.900 -0.058 0.000 1.236 32 G CA -0.561 44.583 45.100 0.074 0.000 0.786 32 G HN 1.453 nan 8.290 nan 0.000 0.616 33 G N 0.992 109.671 108.800 -0.201 0.000 2.718 33 G HA2 0.777 4.737 3.960 0.000 0.000 0.302 33 G HA3 0.777 4.737 3.960 0.000 0.000 0.302 33 G C -0.682 173.937 174.900 -0.469 0.000 2.393 33 G CA 0.622 45.394 45.100 -0.547 0.000 0.854 33 G HN 1.642 nan 8.290 nan 0.000 0.388 34 Q N 1.440 120.798 119.800 -0.737 0.000 2.320 34 Q HA 0.741 5.081 4.340 0.000 0.000 0.272 34 Q C 0.453 176.315 176.000 -0.231 0.000 1.023 34 Q CA -0.458 55.188 55.803 -0.262 0.000 0.855 34 Q CB 2.212 30.865 28.738 -0.141 0.000 1.367 34 Q HN 2.034 nan 8.270 nan 0.000 0.406 35 G N 1.872 110.654 108.800 -0.029 0.000 2.669 35 G HA2 -0.228 3.732 3.960 0.000 0.000 0.250 35 G HA3 -0.228 3.732 3.960 0.000 0.000 0.250 35 G C -0.438 174.480 174.900 0.030 0.000 1.247 35 G CA -0.068 45.020 45.100 -0.020 0.000 0.958 35 G HN 1.510 nan 8.290 nan 0.000 0.559 36 T N -0.595 113.961 114.554 0.004 0.000 2.848 36 T HA 0.662 5.012 4.350 0.000 0.000 0.285 36 T C -3.139 171.577 174.700 0.026 0.000 0.995 36 T CA -1.353 60.751 62.100 0.006 0.000 0.970 36 T CB 2.695 71.547 68.868 -0.026 0.000 0.976 36 T HN 0.428 nan 8.240 nan 0.000 0.441 37 P HA 0.170 nan 4.420 nan 0.000 0.262 37 P C 0.932 178.165 177.300 -0.112 0.000 1.455 37 P CA -0.373 62.749 63.100 0.037 0.000 1.217 37 P CB 0.133 31.865 31.700 0.053 0.000 1.625 38 K N 1.387 121.624 120.400 -0.273 0.000 2.385 38 K HA -0.168 4.152 4.320 0.000 0.000 0.202 38 K C 0.781 177.087 176.600 -0.491 0.000 1.044 38 K CA 1.552 57.545 56.287 -0.489 0.000 0.933 38 K CB -0.385 31.550 32.500 -0.942 0.000 0.744 38 K HN 0.600 nan 8.250 nan 0.000 0.479 39 D N -4.074 116.141 120.400 -0.310 0.000 2.692 39 D HA 0.185 4.826 4.640 0.000 0.000 0.303 39 D C 0.147 176.475 176.300 0.048 0.000 1.278 39 D CA -0.000 53.948 54.000 -0.086 0.000 0.852 39 D CB 0.464 41.251 40.800 -0.022 0.000 1.375 39 D HN -0.198 nan 8.370 nan 0.000 0.453 40 A N -0.241 122.651 122.820 0.120 0.000 2.016 40 A HA 0.050 4.370 4.320 0.000 0.000 0.217 40 A C 1.785 179.506 177.584 0.228 0.000 1.162 40 A CA 2.048 54.175 52.037 0.151 0.000 0.662 40 A CB -0.765 18.313 19.000 0.130 0.000 0.812 40 A HN 0.638 nan 8.150 nan 0.000 0.450 41 T N 0.090 114.843 114.554 0.332 0.000 2.732 41 T HA -0.139 4.212 4.350 0.000 0.000 0.261 41 T C 1.725 176.759 174.700 0.557 0.000 1.040 41 T CA 1.358 63.761 62.100 0.506 0.000 1.145 41 T CB -0.463 68.778 68.868 0.621 0.000 0.866 41 T HN 0.571 nan 8.240 nan 0.000 0.427 42 D N 1.427 122.123 120.400 0.493 0.000 2.172 42 D HA -0.201 4.439 4.640 0.000 0.000 0.196 42 D C 2.178 178.693 176.300 0.359 0.000 0.999 42 D CA 1.293 55.544 54.000 0.418 0.000 0.856 42 D CB -0.297 40.602 40.800 0.164 0.000 0.934 42 D HN 0.342 nan 8.370 nan 0.000 0.453 43 R N -0.547 120.112 120.500 0.265 0.000 2.115 43 R HA -0.079 4.261 4.340 0.000 0.000 0.230 43 R C 2.386 178.776 176.300 0.150 0.000 1.111 43 R CA 1.191 57.428 56.100 0.229 0.000 0.976 43 R CB -0.635 29.773 30.300 0.180 0.000 0.870 43 R HN 0.257 nan 8.270 nan 0.000 0.445 44 c N 0.315 118.976 118.600 0.101 0.000 2.367 44 c HA -0.270 4.300 4.570 0.000 0.000 0.276 44 c C 2.958 176.961 174.090 -0.145 0.000 1.195 44 c CA 1.099 57.334 56.329 -0.157 0.000 1.756 44 c CB -1.113 41.090 42.510 -0.511 0.000 2.046 44 c HN 0.721 nan 8.230 nan 0.000 0.453 45 c N -0.017 118.612 118.600 0.049 0.000 2.359 45 c HA -0.206 4.365 4.570 0.000 0.000 0.277 45 c C 2.354 176.568 174.090 0.208 0.000 1.192 45 c CA 1.432 57.874 56.329 0.189 0.000 1.759 45 c CB -1.856 40.895 42.510 0.401 0.000 2.038 45 c HN 0.668 nan 8.230 nan 0.000 0.448 46 F N 2.400 122.333 119.950 -0.028 0.000 2.045 46 F HA -0.237 4.290 4.527 0.000 0.000 0.297 46 F C 2.241 177.940 175.800 -0.169 0.000 1.114 46 F CA 2.193 60.034 58.000 -0.264 0.000 1.207 46 F CB -1.204 37.493 39.000 -0.506 0.000 0.964 46 F HN 0.149 nan 8.300 nan 0.000 0.486 47 V N 0.427 120.132 119.914 -0.349 0.000 2.324 47 V HA -0.370 3.750 4.120 0.000 0.000 0.250 47 V C 2.426 178.356 176.094 -0.274 0.000 1.060 47 V CA 2.411 64.432 62.300 -0.465 0.000 1.042 47 V CB -1.493 30.147 31.823 -0.305 0.000 0.650 47 V HN 0.595 nan 8.190 nan 0.000 0.450 48 H N 0.796 119.707 119.070 -0.265 0.000 2.267 48 H HA -0.199 4.357 4.556 0.000 0.000 0.297 48 H C 2.202 177.382 175.328 -0.246 0.000 1.080 48 H CA 2.302 58.180 56.048 -0.284 0.000 1.278 48 H CB -0.451 29.141 29.762 -0.284 0.000 1.365 48 H HN 0.407 nan 8.280 nan 0.000 0.489 49 D N -0.367 120.009 120.400 -0.040 0.000 2.170 49 D HA -0.233 4.408 4.640 0.000 0.000 0.193 49 D C 2.377 178.652 176.300 -0.041 0.000 1.004 49 D CA 1.697 55.699 54.000 0.003 0.000 0.860 49 D CB -0.407 40.517 40.800 0.206 0.000 0.931 49 D HN 0.449 nan 8.370 nan 0.000 0.448 50 c N 0.284 118.805 118.600 -0.132 0.000 2.476 50 c HA -0.101 4.470 4.570 0.000 0.000 0.278 50 c C 3.055 177.071 174.090 -0.123 0.000 1.274 50 c CA -0.086 56.160 56.329 -0.140 0.000 1.713 50 c CB -1.047 41.290 42.510 -0.288 0.000 2.039 50 c HN 0.537 nan 8.230 nan 0.000 0.484 51 c N 0.072 118.564 118.600 -0.179 0.000 2.393 51 c HA -0.198 4.372 4.570 0.000 0.000 0.276 51 c C 2.588 176.645 174.090 -0.055 0.000 1.215 51 c CA 1.361 57.600 56.329 -0.150 0.000 1.743 51 c CB -1.568 40.813 42.510 -0.215 0.000 2.044 51 c HN 0.652 nan 8.230 nan 0.000 0.464 52 Y N 1.422 121.537 120.300 -0.307 0.000 2.165 52 Y HA 0.011 4.561 4.550 0.000 0.000 0.286 52 Y C 2.679 178.500 175.900 -0.132 0.000 1.155 52 Y CA 1.554 59.512 58.100 -0.237 0.000 1.164 52 Y CB -1.366 36.950 38.460 -0.240 0.000 0.978 52 Y HN 0.448 nan 8.280 nan 0.000 0.513 53 G N -0.409 108.431 108.800 0.068 0.000 2.446 53 G HA2 -0.252 3.709 3.960 0.000 0.000 0.217 53 G HA3 -0.252 3.709 3.960 0.000 0.000 0.217 53 G C 1.864 176.762 174.900 -0.004 0.000 1.168 53 G CA 0.936 46.057 45.100 0.035 0.000 0.771 53 G HN 0.292 nan 8.290 nan 0.000 0.551 54 R N -0.121 120.361 120.500 -0.029 0.000 2.096 54 R HA -0.001 4.339 4.340 0.000 0.000 0.229 54 R C 1.517 177.788 176.300 -0.049 0.000 1.134 54 R CA 0.682 56.755 56.100 -0.044 0.000 0.917 54 R CB -1.252 29.010 30.300 -0.063 0.000 0.832 54 R HN 0.255 nan 8.270 nan 0.000 0.430 55 V N 4.216 124.090 119.914 -0.065 0.000 2.795 55 V HA -0.189 3.931 4.120 0.000 0.000 0.298 55 V C 0.376 176.427 176.094 -0.072 0.000 1.107 55 V CA 0.652 62.903 62.300 -0.082 0.000 1.270 55 V CB -0.367 31.384 31.823 -0.121 0.000 0.831 55 V HN 0.358 nan 8.190 nan 0.000 0.473 68 P HA -0.267 nan 4.420 nan 0.000 0.214 68 P C 1.334 178.530 177.300 -0.173 0.000 1.164 68 P CA 1.992 64.828 63.100 -0.441 0.000 0.942 68 P CB 0.380 31.435 31.700 -1.074 0.000 0.791 69 K N -0.703 119.667 120.400 -0.050 0.000 2.097 69 K HA -0.193 4.127 4.320 0.000 0.000 0.214 69 K C 1.617 178.234 176.600 0.029 0.000 1.052 69 K CA 1.986 58.308 56.287 0.059 0.000 0.932 69 K CB -1.117 31.424 32.500 0.069 0.000 0.716 69 K HN -0.003 nan 8.250 nan 0.000 0.455 70 L N -0.127 121.088 121.223 -0.013 0.000 2.529 70 L HA 0.363 4.703 4.340 0.000 0.000 0.223 70 L C 0.898 177.739 176.870 -0.049 0.000 1.113 70 L CA 0.613 55.441 54.840 -0.021 0.000 0.861 70 L CB -1.737 40.310 42.059 -0.019 0.000 1.012 70 L HN 0.214 nan 8.230 nan 0.000 0.461 71 A N 0.698 123.476 122.820 -0.069 0.000 2.492 71 A HA 0.415 4.735 4.320 0.000 0.000 0.236 71 A C 0.041 177.563 177.584 -0.103 0.000 1.078 71 A CA 0.344 52.336 52.037 -0.075 0.000 0.773 71 A CB -0.079 18.869 19.000 -0.087 0.000 1.023 71 A HN 0.215 nan 8.150 nan 0.000 0.504 72 I N 1.408 121.915 120.570 -0.104 0.000 2.590 72 I HA 0.271 4.442 4.170 0.000 0.000 0.283 72 I C -0.668 175.362 176.117 -0.145 0.000 1.154 72 I CA -0.410 60.768 61.300 -0.204 0.000 1.067 72 I CB 1.130 39.040 38.000 -0.150 0.000 1.243 72 I HN 0.795 nan 8.210 nan 0.000 0.451 73 Y N 3.604 123.877 120.300 -0.046 0.000 2.645 73 Y HA 0.854 5.404 4.550 0.000 0.000 0.341 73 Y C 0.280 176.207 175.900 0.045 0.000 1.234 73 Y CA -1.404 56.679 58.100 -0.027 0.000 1.352 73 Y CB 0.367 38.784 38.460 -0.072 0.000 1.556 73 Y HN 0.371 nan 8.280 nan 0.000 0.607 74 S N -0.750 115.240 115.700 0.484 0.000 2.671 74 S HA 0.844 5.315 4.470 0.000 0.000 0.299 74 S C -1.790 173.213 174.600 0.673 0.000 1.116 74 S CA -0.086 58.389 58.200 0.458 0.000 0.912 74 S CB 1.097 64.431 63.200 0.224 0.000 1.130 74 S HN 1.246 nan 8.310 nan 0.000 0.501 75 Y N -1.541 118.848 120.300 0.147 0.000 3.032 75 Y HA 0.525 5.075 4.550 0.000 0.000 0.417 75 Y C -1.425 174.506 175.900 0.051 0.000 1.126 75 Y CA -0.941 57.203 58.100 0.074 0.000 1.276 75 Y CB -0.265 38.245 38.460 0.083 0.000 1.654 75 Y HN 1.087 nan 8.280 nan 0.000 0.488 76 S N -0.053 115.398 115.700 -0.415 0.000 2.578 76 S HA 0.726 5.196 4.470 0.000 0.000 0.272 76 S C -1.713 172.766 174.600 -0.201 0.000 1.145 76 S CA -0.996 56.959 58.200 -0.409 0.000 0.835 76 S CB 1.459 64.553 63.200 -0.178 0.000 1.104 76 S HN 0.778 nan 8.310 nan 0.000 0.458 77 F N 1.612 121.481 119.950 -0.135 0.000 2.399 77 F HA 0.461 4.988 4.527 0.000 0.000 0.342 77 F C 1.339 177.120 175.800 -0.031 0.000 1.106 77 F CA -0.130 57.844 58.000 -0.042 0.000 1.196 77 F CB 0.941 39.927 39.000 -0.024 0.000 1.163 77 F HN 0.395 nan 8.300 nan 0.000 0.547 78 K N 3.803 124.320 120.400 0.194 0.000 2.778 78 K HA 0.087 4.407 4.320 0.000 0.000 0.238 78 K C 0.584 177.247 176.600 0.106 0.000 1.233 78 K CA -0.029 56.321 56.287 0.105 0.000 1.195 78 K CB 0.292 32.825 32.500 0.056 0.000 1.743 78 K HN 0.676 nan 8.250 nan 0.000 0.418 79 K N -1.217 119.244 120.400 0.102 0.000 3.539 79 K HA -0.316 4.004 4.320 0.000 0.000 0.283 79 K C 0.841 177.470 176.600 0.049 0.000 1.072 79 K CA 1.787 58.105 56.287 0.051 0.000 1.092 79 K CB -0.508 32.010 32.500 0.030 0.000 1.433 79 K HN 0.639 nan 8.250 nan 0.000 0.429 80 G N -1.076 107.785 108.800 0.102 0.000 2.861 80 G HA2 0.152 4.112 3.960 0.000 0.000 0.160 80 G HA3 0.152 4.112 3.960 0.000 0.000 0.160 80 G C -0.508 174.503 174.900 0.185 0.000 1.570 80 G CA 0.011 45.164 45.100 0.090 0.000 0.925 80 G HN 0.196 nan 8.290 nan 0.000 0.754 81 N N 0.781 119.551 118.700 0.117 0.000 2.267 81 N HA 0.329 5.070 4.740 0.000 0.000 0.226 81 N C 0.065 175.646 175.510 0.118 0.000 1.314 81 N CA 0.289 53.398 53.050 0.098 0.000 0.887 81 N CB 0.456 38.960 38.487 0.030 0.000 1.120 81 N HN 0.386 nan 8.380 nan 0.000 0.440 82 I N -0.643 119.912 120.570 -0.024 0.000 2.331 82 I HA 0.405 4.575 4.170 0.000 0.000 0.292 82 I C -0.488 175.533 176.117 -0.160 0.000 0.998 82 I CA -1.114 60.010 61.300 -0.292 0.000 1.267 82 I CB 0.773 38.591 38.000 -0.303 0.000 1.386 82 I HN 0.083 nan 8.210 nan 0.000 0.476 83 V N 2.698 122.523 119.914 -0.148 0.000 2.569 83 V HA 0.477 4.598 4.120 0.000 0.000 0.301 83 V C 0.194 176.272 176.094 -0.027 0.000 1.044 83 V CA -0.714 61.543 62.300 -0.071 0.000 0.874 83 V CB 0.515 32.312 31.823 -0.042 0.000 1.002 83 V HN 0.977 nan 8.190 nan 0.000 0.424 84 c N 3.156 121.734 118.600 -0.038 0.000 2.776 84 c HA 0.749 5.319 4.570 0.000 0.000 0.300 84 c C 1.467 175.560 174.090 0.006 0.000 1.462 84 c CA 0.767 57.088 56.329 -0.013 0.000 2.246 84 c CB 0.564 42.986 42.510 -0.147 0.000 2.203 84 c HN 1.366 nan 8.230 nan 0.000 0.701 85 G N 0.453 109.266 108.800 0.021 0.000 4.613 85 G HA2 0.500 4.460 3.960 0.000 0.000 0.232 85 G HA3 0.500 4.460 3.960 0.000 0.000 0.232 85 G C -0.716 174.191 174.900 0.012 0.000 0.947 85 G CA -0.217 44.894 45.100 0.018 0.000 0.715 85 G HN 0.769 nan 8.290 nan 0.000 0.518 89 N N 0.658 119.353 118.700 -0.008 0.000 2.589 89 N HA 0.362 5.103 4.740 0.000 0.000 0.232 89 N C 0.902 176.396 175.510 -0.027 0.000 1.015 89 N CA 0.401 53.441 53.050 -0.017 0.000 0.931 89 N CB 0.881 39.362 38.487 -0.011 0.000 1.150 89 N HN 0.855 nan 8.380 nan 0.000 0.512 90 G N 1.944 110.721 108.800 -0.038 0.000 2.629 90 G HA2 -0.512 3.448 3.960 0.000 0.000 0.313 90 G HA3 -0.512 3.448 3.960 0.000 0.000 0.313 90 G C 1.329 176.193 174.900 -0.060 0.000 1.217 90 G CA 1.518 46.589 45.100 -0.048 0.000 0.994 90 G HN 1.040 nan 8.290 nan 0.000 0.549 91 c N -0.438 118.127 118.600 -0.059 0.000 2.376 91 c HA 0.048 4.618 4.570 0.000 0.000 0.275 91 c C 2.701 176.750 174.090 -0.068 0.000 1.200 91 c CA 2.117 58.401 56.329 -0.074 0.000 1.756 91 c CB -1.575 40.892 42.510 -0.071 0.000 2.050 91 c HN 1.496 nan 8.230 nan 0.000 0.460 92 L N 1.155 122.358 121.223 -0.034 0.000 2.922 92 L HA 0.015 4.356 4.340 0.000 0.000 0.255 92 L C 2.015 178.891 176.870 0.010 0.000 1.165 92 L CA 1.825 56.674 54.840 0.015 0.000 0.875 92 L CB -1.186 40.885 42.059 0.021 0.000 1.075 92 L HN 0.624 nan 8.230 nan 0.000 0.453 93 R N -2.064 118.388 120.500 -0.079 0.000 3.350 93 R HA 0.086 4.427 4.340 0.000 0.000 0.148 93 R C 1.549 177.715 176.300 -0.224 0.000 0.732 93 R CA 0.669 56.670 56.100 -0.164 0.000 1.152 93 R CB -0.300 29.933 30.300 -0.111 0.000 1.613 93 R HN 0.211 nan 8.270 nan 0.000 0.529 94 D N 1.565 121.869 120.400 -0.160 0.000 2.254 94 D HA -0.194 4.446 4.640 0.000 0.000 0.201 94 D C 1.607 177.791 176.300 -0.193 0.000 0.998 94 D CA 1.368 55.273 54.000 -0.158 0.000 0.885 94 D CB 0.124 40.850 40.800 -0.123 0.000 0.915 94 D HN 0.249 nan 8.370 nan 0.000 0.460 95 I N 0.821 121.262 120.570 -0.215 0.000 2.110 95 I HA -0.230 3.941 4.170 0.000 0.000 0.236 95 I C 2.876 178.796 176.117 -0.329 0.000 1.068 95 I CA 0.507 61.673 61.300 -0.223 0.000 1.333 95 I CB -1.338 36.571 38.000 -0.152 0.000 1.054 95 I HN 0.169 nan 8.210 nan 0.000 0.402 96 c N 1.664 119.848 118.600 -0.692 0.000 2.385 96 c HA -0.233 4.337 4.570 0.000 0.000 0.275 96 c C 2.774 176.557 174.090 -0.511 0.000 1.199 96 c CA 1.380 57.074 56.329 -1.058 0.000 1.782 96 c CB -0.955 40.792 42.510 -1.272 0.000 2.068 96 c HN 0.471 nan 8.230 nan 0.000 0.471 97 E N 0.208 120.193 120.200 -0.358 0.000 2.021 97 E HA -0.187 4.164 4.350 0.000 0.000 0.200 97 E C 2.294 178.764 176.600 -0.217 0.000 1.015 97 E CA 1.776 58.031 56.400 -0.241 0.000 0.824 97 E CB -1.294 28.293 29.700 -0.189 0.000 0.762 97 E HN 0.772 nan 8.360 nan 0.000 0.454 98 c N 1.774 120.255 118.600 -0.200 0.000 2.458 98 c HA -0.206 4.364 4.570 0.000 0.000 0.284 98 c C 2.333 176.294 174.090 -0.214 0.000 1.191 98 c CA 1.227 57.441 56.329 -0.191 0.000 1.781 98 c CB -1.214 41.212 42.510 -0.141 0.000 1.996 98 c HN 0.457 nan 8.230 nan 0.000 0.431 99 D N -0.031 120.200 120.400 -0.283 0.000 2.157 99 D HA -0.189 4.451 4.640 0.000 0.000 0.191 99 D C 2.171 178.270 176.300 -0.335 0.000 1.004 99 D CA 1.536 55.173 54.000 -0.605 0.000 0.854 99 D CB -0.608 39.850 40.800 -0.571 0.000 0.936 99 D HN 0.532 nan 8.370 nan 0.000 0.446 100 R N 0.693 121.044 120.500 -0.248 0.000 2.096 100 R HA -0.154 4.186 4.340 0.000 0.000 0.229 100 R C 2.225 178.460 176.300 -0.108 0.000 1.134 100 R CA 1.773 57.778 56.100 -0.158 0.000 0.917 100 R CB -0.589 29.605 30.300 -0.176 0.000 0.832 100 R HN 0.089 nan 8.270 nan 0.000 0.430 101 V N 1.595 121.431 119.914 -0.130 0.000 2.231 101 V HA -0.315 3.805 4.120 0.000 0.000 0.248 101 V C 2.635 178.656 176.094 -0.122 0.000 1.054 101 V CA 2.093 64.327 62.300 -0.111 0.000 1.015 101 V CB -1.247 30.500 31.823 -0.127 0.000 0.638 101 V HN 0.648 nan 8.190 nan 0.000 0.444 102 A N 0.405 123.133 122.820 -0.154 0.000 1.870 102 A HA -0.340 3.980 4.320 0.000 0.000 0.219 102 A C 2.490 179.923 177.584 -0.252 0.000 1.286 102 A CA 3.600 55.495 52.037 -0.236 0.000 0.682 102 A CB -1.473 17.463 19.000 -0.106 0.000 0.844 102 A HN 0.771 nan 8.150 nan 0.000 0.460 103 A N -0.425 122.433 122.820 0.063 0.000 1.870 103 A HA -0.353 3.967 4.320 0.000 0.000 0.219 103 A C 2.008 179.708 177.584 0.194 0.000 1.224 103 A CA 2.431 54.649 52.037 0.303 0.000 0.650 103 A CB -1.085 18.114 19.000 0.331 0.000 0.836 103 A HN 0.664 nan 8.150 nan 0.000 0.454 104 N N -0.504 118.255 118.700 0.097 0.000 2.061 104 N HA -0.215 4.525 4.740 0.000 0.000 0.193 104 N C 1.919 177.488 175.510 0.099 0.000 1.030 104 N CA 1.670 54.779 53.050 0.099 0.000 0.856 104 N CB -1.140 37.365 38.487 0.030 0.000 1.023 104 N HN 0.678 nan 8.380 nan 0.000 0.424 105 c N 0.809 119.397 118.600 -0.020 0.000 2.375 105 c HA -0.207 4.363 4.570 0.000 0.000 0.274 105 c C 2.585 176.705 174.090 0.051 0.000 1.190 105 c CA 0.681 56.975 56.329 -0.059 0.000 1.775 105 c CB -1.600 40.774 42.510 -0.227 0.000 2.067 105 c HN 0.288 nan 8.230 nan 0.000 0.463 106 F N 0.529 120.522 119.950 0.072 0.000 2.026 106 F HA -0.105 4.422 4.527 0.000 0.000 0.296 106 F C 2.634 178.501 175.800 0.111 0.000 1.133 106 F CA 2.164 60.208 58.000 0.073 0.000 1.188 106 F CB -1.720 37.222 39.000 -0.096 0.000 0.968 106 F HN 0.429 nan 8.300 nan 0.000 0.476 107 H N 0.739 119.972 119.070 0.272 0.000 2.289 107 H HA -0.269 4.288 4.556 0.000 0.000 0.294 107 H C 2.274 177.686 175.328 0.140 0.000 1.095 107 H CA 2.297 58.445 56.048 0.168 0.000 1.256 107 H CB -0.617 29.222 29.762 0.129 0.000 1.359 107 H HN 0.428 nan 8.280 nan 0.000 0.487 108 Q N 0.423 120.398 119.800 0.292 0.000 2.268 108 Q HA -0.181 4.159 4.340 0.000 0.000 0.210 108 Q C 0.521 176.603 176.000 0.136 0.000 0.988 108 Q CA 2.050 57.976 55.803 0.205 0.000 0.883 108 Q CB 0.013 28.841 28.738 0.149 0.000 0.911 108 Q HN 0.517 nan 8.270 nan 0.000 0.430 109 N N -0.212 118.580 118.700 0.154 0.000 2.214 109 N HA 0.030 4.770 4.740 0.000 0.000 0.214 109 N C 0.634 176.233 175.510 0.148 0.000 1.132 109 N CA 0.232 53.382 53.050 0.167 0.000 0.856 109 N CB 0.426 39.051 38.487 0.230 0.000 1.020 109 N HN 0.315 nan 8.380 nan 0.000 0.509 110 K N 1.576 121.992 120.400 0.027 0.000 2.015 110 K HA -0.304 4.016 4.320 0.000 0.000 0.216 110 K C 1.511 178.108 176.600 -0.004 0.000 1.052 110 K CA 1.924 58.159 56.287 -0.087 0.000 0.937 110 K CB -0.512 31.788 32.500 -0.333 0.000 0.719 110 K HN 0.232 nan 8.250 nan 0.000 0.446 111 N N 1.101 119.806 118.700 0.009 0.000 2.084 111 N HA -0.137 4.603 4.740 0.000 0.000 0.190 111 N C 0.720 176.300 175.510 0.117 0.000 1.030 111 N CA 1.927 55.008 53.050 0.051 0.000 0.849 111 N CB -1.358 37.154 38.487 0.041 0.000 1.012 111 N HN 0.203 nan 8.380 nan 0.000 0.423 112 T N 0.856 115.490 114.554 0.134 0.000 3.928 112 T HA -0.021 4.330 4.350 0.000 0.000 0.247 112 T C -0.346 174.492 174.700 0.230 0.000 0.955 112 T CA 0.093 62.287 62.100 0.157 0.000 0.935 112 T CB -1.329 67.627 68.868 0.147 0.000 1.180 112 T HN 0.280 nan 8.240 nan 0.000 0.660 113 Y N 1.309 121.647 120.300 0.063 0.000 2.453 113 Y HA 0.391 4.941 4.550 0.000 0.000 0.326 113 Y C 0.504 176.464 175.900 0.101 0.000 1.186 113 Y CA -1.118 57.019 58.100 0.061 0.000 1.200 113 Y CB 1.105 39.530 38.460 -0.059 0.000 1.247 113 Y HN 0.115 nan 8.280 nan 0.000 0.482 114 N N 3.972 122.334 118.700 -0.564 0.000 2.707 114 N HA 0.073 4.813 4.740 0.000 0.000 0.249 114 N C -0.265 174.999 175.510 -0.409 0.000 1.299 114 N CA -0.201 52.669 53.050 -0.300 0.000 0.769 114 N CB 0.507 38.920 38.487 -0.123 0.000 1.236 114 N HN 0.668 nan 8.380 nan 0.000 0.524 115 K N 1.408 121.673 120.400 -0.225 0.000 2.678 115 K HA -0.140 4.180 4.320 0.000 0.000 0.194 115 K C 0.904 177.539 176.600 0.058 0.000 1.031 115 K CA 0.790 57.121 56.287 0.073 0.000 0.961 115 K CB 0.006 32.625 32.500 0.199 0.000 0.793 115 K HN 0.440 nan 8.250 nan 0.000 0.492 116 N N -0.720 117.932 118.700 -0.079 0.000 2.349 116 N HA -0.080 4.660 4.740 0.000 0.000 0.180 116 N C 0.764 176.186 175.510 -0.146 0.000 1.024 116 N CA 0.866 53.819 53.050 -0.161 0.000 0.869 116 N CB -0.043 38.228 38.487 -0.359 0.000 1.022 116 N HN 0.119 nan 8.380 nan 0.000 0.433 117 Y N 0.972 121.187 120.300 -0.142 0.000 2.736 117 Y HA 0.008 4.558 4.550 0.000 0.000 0.298 117 Y C 0.697 176.366 175.900 -0.384 0.000 1.156 117 Y CA 0.400 58.254 58.100 -0.409 0.000 1.384 117 Y CB -0.887 37.065 38.460 -0.847 0.000 0.976 117 Y HN 0.009 nan 8.280 nan 0.000 0.556 118 K N 0.580 121.064 120.400 0.141 0.000 2.527 118 K HA -0.078 4.243 4.320 0.000 0.000 0.278 118 K C -0.492 176.166 176.600 0.098 0.000 0.981 118 K CA -0.031 56.371 56.287 0.191 0.000 1.009 118 K CB -0.446 32.173 32.500 0.199 0.000 0.895 118 K HN 0.109 nan 8.250 nan 0.000 0.493 119 F N 2.651 122.682 119.950 0.134 0.000 2.166 119 F HA -0.277 4.250 4.527 0.000 0.000 0.170 119 F C 0.160 175.976 175.800 0.026 0.000 1.012 119 F CA 0.526 58.566 58.000 0.065 0.000 0.786 119 F CB -1.353 37.673 39.000 0.043 0.000 0.847 119 F HN 0.321 nan 8.300 nan 0.000 0.786 120 L N 0.291 121.598 121.223 0.140 0.000 2.970 120 L HA 0.689 5.029 4.340 0.000 0.000 0.214 120 L C 0.741 177.651 176.870 0.066 0.000 1.317 120 L CA -0.846 54.040 54.840 0.077 0.000 1.187 120 L CB 0.917 42.985 42.059 0.014 0.000 2.155 120 L HN 0.426 nan 8.230 nan 0.000 0.554 121 S N -1.009 114.708 115.700 0.029 0.000 2.575 121 S HA 0.304 4.774 4.470 0.000 0.000 0.278 121 S C -0.489 174.110 174.600 -0.002 0.000 1.139 121 S CA -0.466 57.744 58.200 0.016 0.000 0.954 121 S CB 1.627 64.833 63.200 0.010 0.000 1.054 121 S HN 0.581 nan 8.310 nan 0.000 0.483 125 R N 0.526 121.013 120.500 -0.021 0.000 2.293 125 R HA 0.132 4.472 4.340 0.000 0.000 0.219 125 R C -0.088 176.184 176.300 -0.048 0.000 1.091 125 R CA 1.271 57.357 56.100 -0.024 0.000 1.004 125 R CB -0.418 29.875 30.300 -0.011 0.000 0.865 125 R HN 0.489 nan 8.270 nan 0.000 0.469 126 c N 1.061 119.621 118.600 -0.067 0.000 3.094 126 c HA 0.370 4.940 4.570 0.000 0.000 0.262 126 c C 1.095 175.140 174.090 -0.074 0.000 1.459 126 c CA -0.872 55.401 56.329 -0.094 0.000 1.570 126 c CB -0.170 42.241 42.510 -0.164 0.000 2.056 126 c HN 0.293 nan 8.230 nan 0.000 0.499 127 R N -0.012 120.460 120.500 -0.047 0.000 2.317 127 R HA 0.102 4.442 4.340 0.000 0.000 0.208 127 R C 0.748 177.031 176.300 -0.029 0.000 0.914 127 R CA 0.082 56.161 56.100 -0.033 0.000 1.060 127 R CB 0.117 30.404 30.300 -0.021 0.000 1.015 127 R HN 0.601 nan 8.270 nan 0.000 0.498 128 Q N 0.895 120.675 119.800 -0.034 0.000 2.793 128 Q HA -0.017 4.323 4.340 0.000 0.000 0.220 128 Q C 0.268 176.257 176.000 -0.019 0.000 1.123 128 Q CA 0.528 56.317 55.803 -0.024 0.000 1.073 128 Q CB 0.045 28.767 28.738 -0.027 0.000 1.315 128 Q HN 0.196 nan 8.270 nan 0.000 0.619 129 T N -1.638 112.909 114.554 -0.012 0.000 2.736 129 T HA 0.047 4.398 4.350 0.000 0.000 0.275 129 T C 0.814 175.510 174.700 -0.007 0.000 0.962 129 T CA 0.057 62.153 62.100 -0.006 0.000 1.214 129 T CB 0.131 68.998 68.868 -0.002 0.000 0.904 129 T HN 0.439 nan 8.240 nan 0.000 0.529 130 S N 2.786 118.487 115.700 0.001 0.000 2.414 130 S HA -0.173 4.297 4.470 0.000 0.000 0.225 130 S C 0.885 175.484 174.600 -0.002 0.000 1.041 130 S CA 1.491 59.700 58.200 0.016 0.000 1.114 130 S CB -0.618 62.597 63.200 0.026 0.000 1.064 130 S HN 1.077 nan 8.310 nan 0.000 0.420 131 E N 1.216 121.425 120.200 0.015 0.000 4.167 131 E HA -0.175 4.175 4.350 0.000 0.000 0.171 131 E C -0.194 176.451 176.600 0.074 0.000 1.429 131 E CA -0.028 56.391 56.400 0.032 0.000 0.966 131 E CB -1.120 28.590 29.700 0.016 0.000 1.061 131 E HN 0.653 nan 8.360 nan 0.000 0.379 132 Q N 1.340 121.191 119.800 0.086 0.000 2.967 132 Q HA 0.259 4.600 4.340 0.000 0.000 0.201 132 Q C 0.595 176.690 176.000 0.158 0.000 1.148 132 Q CA 0.254 56.127 55.803 0.117 0.000 1.177 132 Q CB 0.356 29.143 28.738 0.081 0.000 1.323 132 Q HN 0.480 nan 8.270 nan 0.000 0.676 133 c N 0.000 118.682 118.600 0.137 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.379 56.329 0.083 0.000 1.963 133 c CB 0.000 42.525 42.510 0.025 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568