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 2bvp_1_B DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.149 176.117 0.053 0.000 1.063 1 I CA 0.000 61.313 61.300 0.022 0.000 1.566 1 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 2 Q N 4.846 124.703 119.800 0.095 0.000 2.359 2 Q HA 0.739 5.079 4.340 -0.000 0.000 0.275 2 Q C -0.912 175.200 176.000 0.188 0.000 1.082 2 Q CA -1.160 54.751 55.803 0.179 0.000 0.849 2 Q CB 3.236 32.089 28.738 0.192 0.000 1.377 2 Q HN 0.440 nan 8.270 nan 0.000 0.452 3 R N 0.266 120.931 120.500 0.275 0.000 2.561 3 R HA 0.398 4.738 4.340 -0.000 0.000 0.297 3 R C -0.915 175.514 176.300 0.214 0.000 0.969 3 R CA -0.491 55.738 56.100 0.214 0.000 0.879 3 R CB 2.248 32.662 30.300 0.189 0.000 1.178 3 R HN 0.442 nan 8.270 nan 0.000 0.445 4 T N 3.828 118.462 114.554 0.134 0.000 2.909 4 T HA 0.320 4.670 4.350 -0.000 0.000 0.289 4 T C -2.210 172.497 174.700 0.011 0.000 1.005 4 T CA -1.839 60.296 62.100 0.057 0.000 1.084 4 T CB 0.807 69.720 68.868 0.076 0.000 0.975 4 T HN 0.310 nan 8.240 nan 0.000 0.509 5 P HA 0.200 nan 4.420 nan 0.000 0.271 5 P C -0.732 176.575 177.300 0.012 0.000 1.216 5 P CA -0.277 62.807 63.100 -0.027 0.000 0.771 5 P CB 0.519 32.044 31.700 -0.291 0.000 0.864 6 K N 2.754 123.191 120.400 0.062 0.000 2.237 6 K HA 0.467 4.787 4.320 -0.000 0.000 0.270 6 K C 0.102 176.723 176.600 0.034 0.000 1.015 6 K CA -0.287 56.030 56.287 0.049 0.000 0.949 6 K CB 0.397 32.935 32.500 0.063 0.000 0.976 6 K HN 0.439 nan 8.250 nan 0.000 0.472 7 I N 2.087 122.692 120.570 0.058 0.000 2.512 7 I HA 0.166 4.336 4.170 -0.000 0.000 0.287 7 I C -0.775 175.435 176.117 0.156 0.000 1.069 7 I CA -0.637 60.712 61.300 0.081 0.000 1.056 7 I CB 1.975 40.001 38.000 0.042 0.000 1.229 7 I HN 0.417 nan 8.210 nan 0.000 0.429 8 Q N 5.216 125.175 119.800 0.265 0.000 2.340 8 Q HA 0.678 5.018 4.340 -0.000 0.000 0.268 8 Q C -1.335 174.959 176.000 0.489 0.000 1.031 8 Q CA -0.896 55.121 55.803 0.357 0.000 0.804 8 Q CB 3.610 32.556 28.738 0.347 0.000 1.286 8 Q HN 0.396 nan 8.270 nan 0.000 0.448 9 V N 3.657 123.836 119.914 0.443 0.000 2.448 9 V HA 0.636 4.756 4.120 -0.000 0.000 0.295 9 V C -1.021 175.414 176.094 0.568 0.000 1.025 9 V CA -0.662 61.852 62.300 0.357 0.000 0.859 9 V CB 0.497 32.479 31.823 0.264 0.000 0.988 9 V HN 0.774 nan 8.190 nan 0.000 0.431 10 Y N 1.529 121.956 120.300 0.213 0.000 2.779 10 Y HA 0.758 5.308 4.550 -0.000 0.000 0.340 10 Y C -0.413 175.531 175.900 0.073 0.000 1.252 10 Y CA -1.241 57.043 58.100 0.307 0.000 1.072 10 Y CB 0.875 39.470 38.460 0.225 0.000 1.343 10 Y HN 0.562 nan 8.280 nan 0.000 0.450 11 S N 0.520 116.407 115.700 0.312 0.000 2.638 11 S HA 0.476 4.946 4.470 -0.000 0.000 0.298 11 S C 0.707 175.415 174.600 0.180 0.000 1.111 11 S CA -0.533 57.742 58.200 0.124 0.000 1.027 11 S CB 2.279 65.683 63.200 0.340 0.000 1.064 11 S HN 1.031 nan 8.310 nan 0.000 0.525 12 R N 0.445 120.986 120.500 0.069 0.000 2.081 12 R HA -0.057 4.283 4.340 -0.000 0.000 0.235 12 R C 0.070 176.224 176.300 -0.244 0.000 1.131 12 R CA 1.284 57.319 56.100 -0.107 0.000 0.960 12 R CB -0.140 30.040 30.300 -0.200 0.000 0.856 12 R HN 0.759 nan 8.270 nan 0.000 0.436 13 H N -0.681 118.499 119.070 0.182 0.000 2.670 13 H HA 0.344 4.900 4.556 -0.000 0.000 0.361 13 H C -2.357 173.080 175.328 0.182 0.000 1.169 13 H CA -2.811 53.327 56.048 0.149 0.000 1.198 13 H CB 1.409 31.240 29.762 0.116 0.000 1.700 13 H HN -0.008 nan 8.280 nan 0.000 0.542 14 P HA -0.036 nan 4.420 nan 0.000 0.261 14 P C -0.571 176.872 177.300 0.239 0.000 1.173 14 P CA 0.206 63.443 63.100 0.228 0.000 0.760 14 P CB 0.255 32.049 31.700 0.157 0.000 0.783 15 A N 3.380 126.374 122.820 0.290 0.000 2.488 15 A HA 0.166 4.486 4.320 -0.000 0.000 0.249 15 A C 0.300 177.984 177.584 0.166 0.000 1.083 15 A CA 0.244 52.465 52.037 0.307 0.000 0.768 15 A CB -0.284 19.030 19.000 0.523 0.000 1.017 15 A HN 0.585 nan 8.150 nan 0.000 0.496 16 E N 2.724 122.984 120.200 0.100 0.000 2.283 16 E HA 0.173 4.523 4.350 -0.000 0.000 0.258 16 E C -1.005 175.606 176.600 0.018 0.000 0.893 16 E CA -0.819 55.611 56.400 0.051 0.000 0.798 16 E CB 0.632 30.350 29.700 0.029 0.000 1.242 16 E HN 0.766 nan 8.360 nan 0.000 0.414 17 N N 2.057 120.778 118.700 0.034 0.000 2.357 17 N HA 0.043 4.783 4.740 -0.000 0.000 0.257 17 N C 0.973 176.478 175.510 -0.009 0.000 1.250 17 N CA 1.621 54.684 53.050 0.022 0.000 0.862 17 N CB 0.938 39.450 38.487 0.041 0.000 1.066 17 N HN 0.902 nan 8.380 nan 0.000 0.468 18 G N 0.707 109.488 108.800 -0.032 0.000 2.179 18 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.260 18 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.260 18 G C -0.119 174.743 174.900 -0.063 0.000 0.977 18 G CA 0.227 45.304 45.100 -0.040 0.000 0.641 18 G HN 0.480 nan 8.290 nan 0.000 0.533 19 K N 1.020 121.370 120.400 -0.084 0.000 2.235 19 K HA 0.571 4.891 4.320 -0.000 0.000 0.266 19 K C 0.283 176.792 176.600 -0.151 0.000 0.980 19 K CA -0.398 55.836 56.287 -0.088 0.000 0.849 19 K CB 1.670 34.138 32.500 -0.054 0.000 1.098 19 K HN 0.166 nan 8.250 nan 0.000 0.445 20 S N 2.810 118.430 115.700 -0.132 0.000 2.558 20 S HA 0.071 4.541 4.470 -0.000 0.000 0.288 20 S C 0.093 174.616 174.600 -0.129 0.000 1.318 20 S CA 0.189 58.287 58.200 -0.170 0.000 1.056 20 S CB 0.054 63.185 63.200 -0.115 0.000 0.853 20 S HN 0.648 nan 8.310 nan 0.000 0.505 21 N N 1.729 120.315 118.700 -0.191 0.000 3.243 21 N HA 0.474 5.214 4.740 -0.000 0.000 0.280 21 N C -2.083 173.472 175.510 0.074 0.000 1.545 21 N CA -0.590 52.477 53.050 0.028 0.000 0.854 21 N CB 0.779 39.222 38.487 -0.074 0.000 1.612 21 N HN 0.519 nan 8.380 nan 0.000 0.577 22 F N 0.881 120.972 119.950 0.235 0.000 2.507 22 F HA 0.491 5.018 4.527 -0.000 0.000 0.325 22 F C -0.074 175.657 175.800 -0.115 0.000 1.116 22 F CA -0.832 57.241 58.000 0.122 0.000 0.930 22 F CB 1.657 40.665 39.000 0.014 0.000 1.146 22 F HN 0.227 nan 8.300 nan 0.000 0.447 23 L N 5.152 126.110 121.223 -0.441 0.000 2.264 23 L HA 0.503 4.843 4.340 -0.000 0.000 0.289 23 L C -0.916 175.673 176.870 -0.468 0.000 1.044 23 L CA -0.150 54.071 54.840 -1.031 0.000 0.807 23 L CB 0.270 41.277 42.059 -1.753 0.000 1.192 23 L HN 0.450 nan 8.230 nan 0.000 0.425 24 N N 3.726 122.105 118.700 -0.535 0.000 2.314 24 N HA 0.422 5.162 4.740 -0.000 0.000 0.304 24 N C -1.458 173.826 175.510 -0.378 0.000 1.073 24 N CA -0.325 52.456 53.050 -0.448 0.000 0.822 24 N CB 1.893 39.826 38.487 -0.924 0.000 1.280 24 N HN 0.644 nan 8.380 nan 0.000 0.489 25 c N 3.621 122.190 118.600 -0.052 0.000 2.344 25 c HA 0.444 5.014 4.570 -0.000 0.000 0.326 25 c C -1.073 173.203 174.090 0.310 0.000 1.201 25 c CA -0.752 55.634 56.329 0.094 0.000 1.410 25 c CB -1.171 41.371 42.510 0.053 0.000 2.070 25 c HN 0.674 nan 8.230 nan 0.000 0.445 26 Y N 6.885 127.346 120.300 0.269 0.000 2.353 26 Y HA 0.580 5.130 4.550 -0.000 0.000 0.340 26 Y C -0.121 175.955 175.900 0.293 0.000 0.972 26 Y CA -0.677 57.627 58.100 0.341 0.000 1.157 26 Y CB 1.220 39.942 38.460 0.436 0.000 1.157 26 Y HN 0.679 nan 8.280 nan 0.000 0.495 27 V N 3.750 123.649 119.914 -0.025 0.000 2.435 27 V HA 0.942 5.062 4.120 -0.000 0.000 0.290 27 V C -0.457 175.637 176.094 0.000 0.000 1.030 27 V CA -0.198 62.078 62.300 -0.040 0.000 0.881 27 V CB 0.812 32.587 31.823 -0.080 0.000 0.983 27 V HN 0.849 nan 8.190 nan 0.000 0.445 28 S N 1.863 117.601 115.700 0.063 0.000 2.656 28 S HA 0.843 5.312 4.470 -0.000 0.000 0.273 28 S C 0.653 175.378 174.600 0.209 0.000 1.168 28 S CA 0.037 58.286 58.200 0.082 0.000 0.817 28 S CB 1.169 64.222 63.200 -0.245 0.000 1.146 28 S HN 2.618 nan 8.310 nan 0.000 0.475 29 G N 0.237 109.097 108.800 0.100 0.000 2.155 29 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.257 29 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.257 29 G C -0.187 174.797 174.900 0.138 0.000 0.983 29 G CA 0.724 45.880 45.100 0.093 0.000 0.676 29 G HN 1.668 nan 8.290 nan 0.000 0.528 30 F N -0.694 119.306 119.950 0.083 0.000 2.440 30 F HA 0.903 5.429 4.527 -0.000 0.000 0.328 30 F C 0.078 176.061 175.800 0.305 0.000 1.070 30 F CA -1.927 56.099 58.000 0.043 0.000 1.011 30 F CB 1.409 40.242 39.000 -0.277 0.000 1.226 30 F HN 0.177 nan 8.300 nan 0.000 0.491 31 H N 1.714 121.036 119.070 0.421 0.000 3.129 31 H HA 0.312 4.868 4.556 -0.000 0.000 0.342 31 H C -3.053 172.571 175.328 0.494 0.000 1.092 31 H CA -1.488 54.839 56.048 0.464 0.000 1.310 31 H CB 3.051 32.947 29.762 0.223 0.000 1.932 31 H HN 0.499 nan 8.280 nan 0.000 0.507 32 P HA 0.052 nan 4.420 nan 0.000 0.293 32 P C 0.597 178.027 177.300 0.215 0.000 1.298 32 P CA -0.105 63.089 63.100 0.155 0.000 0.757 32 P CB 0.935 32.695 31.700 0.101 0.000 1.262 33 S N -2.742 112.816 115.700 -0.237 0.000 2.470 33 S HA 0.019 4.489 4.470 -0.000 0.000 0.225 33 S C 0.513 175.120 174.600 0.011 0.000 1.006 33 S CA 0.169 58.095 58.200 -0.457 0.000 0.934 33 S CB -0.787 61.670 63.200 -1.239 0.000 0.778 33 S HN 0.290 nan 8.310 nan 0.000 0.517 34 D N 1.554 121.945 120.400 -0.016 0.000 2.425 34 D HA 0.532 5.172 4.640 -0.000 0.000 0.247 34 D C -0.551 175.768 176.300 0.031 0.000 1.147 34 D CA 0.395 54.382 54.000 -0.022 0.000 0.879 34 D CB 0.868 41.628 40.800 -0.067 0.000 1.179 34 D HN 0.394 nan 8.370 nan 0.000 0.456 35 I N 0.842 121.394 120.570 -0.031 0.000 2.787 35 I HA 0.138 4.308 4.170 -0.000 0.000 0.294 35 I C -1.414 174.620 176.117 -0.138 0.000 1.365 35 I CA -0.624 60.612 61.300 -0.107 0.000 1.029 35 I CB 1.962 39.742 38.000 -0.366 0.000 1.313 35 I HN 0.166 nan 8.210 nan 0.000 0.431 36 E N 6.604 126.705 120.200 -0.165 0.000 2.133 36 E HA 0.619 4.969 4.350 -0.000 0.000 0.274 36 E C -1.944 174.480 176.600 -0.294 0.000 0.930 36 E CA -0.585 55.709 56.400 -0.177 0.000 0.770 36 E CB 1.788 31.418 29.700 -0.117 0.000 1.104 36 E HN 0.412 nan 8.360 nan 0.000 0.403 37 V N 4.950 124.590 119.914 -0.455 0.000 2.531 37 V HA 0.341 4.461 4.120 -0.000 0.000 0.301 37 V C -0.727 175.100 176.094 -0.445 0.000 1.034 37 V CA -0.912 60.998 62.300 -0.649 0.000 0.865 37 V CB 1.925 32.883 31.823 -1.441 0.000 0.995 37 V HN 0.725 nan 8.190 nan 0.000 0.424 38 D N 4.141 124.385 120.400 -0.259 0.000 2.350 38 D HA 0.576 5.216 4.640 -0.000 0.000 0.245 38 D C -0.671 175.568 176.300 -0.102 0.000 1.036 38 D CA -0.322 53.597 54.000 -0.135 0.000 0.848 38 D CB 2.935 43.685 40.800 -0.083 0.000 1.307 38 D HN 0.303 nan 8.370 nan 0.000 0.469 39 L N 1.903 123.095 121.223 -0.052 0.000 2.289 39 L HA 0.455 4.794 4.340 -0.000 0.000 0.285 39 L C -0.210 176.667 176.870 0.011 0.000 1.049 39 L CA -0.661 54.164 54.840 -0.025 0.000 0.804 39 L CB 0.969 43.005 42.059 -0.038 0.000 1.195 39 L HN 0.121 nan 8.230 nan 0.000 0.428 40 L N 3.937 125.182 121.223 0.036 0.000 2.329 40 L HA 0.534 4.874 4.340 -0.000 0.000 0.279 40 L C -0.251 176.640 176.870 0.035 0.000 1.014 40 L CA -0.615 54.241 54.840 0.027 0.000 0.814 40 L CB 1.933 43.996 42.059 0.005 0.000 1.257 40 L HN 0.527 nan 8.230 nan 0.000 0.424 41 K N 3.717 124.095 120.400 -0.036 0.000 2.425 41 K HA 0.261 4.580 4.320 -0.000 0.000 0.259 41 K C -0.459 176.028 176.600 -0.189 0.000 0.978 41 K CA -0.493 55.650 56.287 -0.241 0.000 0.883 41 K CB 0.647 33.082 32.500 -0.109 0.000 1.110 41 K HN 0.647 nan 8.250 nan 0.000 0.436 42 N N 3.427 121.989 118.700 -0.229 0.000 2.714 42 N HA -0.223 4.517 4.740 -0.000 0.000 0.252 42 N C 0.580 176.049 175.510 -0.068 0.000 1.014 42 N CA 1.440 54.416 53.050 -0.123 0.000 0.735 42 N CB -1.248 37.176 38.487 -0.106 0.000 0.924 42 N HN 1.122 nan 8.380 nan 0.000 0.540 43 G N -1.081 107.687 108.800 -0.053 0.000 2.245 43 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.264 43 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.264 43 G C -0.097 174.788 174.900 -0.025 0.000 0.985 43 G CA 0.870 45.952 45.100 -0.029 0.000 0.625 43 G HN 0.588 nan 8.290 nan 0.000 0.536 44 E N 0.206 120.388 120.200 -0.030 0.000 2.216 44 E HA 0.501 4.850 4.350 -0.000 0.000 0.279 44 E C 0.474 177.068 176.600 -0.011 0.000 0.997 44 E CA -0.888 55.500 56.400 -0.019 0.000 0.817 44 E CB 1.165 30.854 29.700 -0.019 0.000 1.096 44 E HN 0.317 nan 8.360 nan 0.000 0.393 45 R N 3.211 123.706 120.500 -0.008 0.000 2.449 45 R HA 0.090 4.430 4.340 -0.000 0.000 0.296 45 R C -0.416 175.889 176.300 0.007 0.000 1.047 45 R CA -0.136 55.962 56.100 -0.004 0.000 1.018 45 R CB 0.171 30.466 30.300 -0.008 0.000 0.962 45 R HN 0.512 nan 8.270 nan 0.000 0.428 46 I N 4.663 125.243 120.570 0.017 0.000 2.496 46 I HA -0.056 4.114 4.170 -0.000 0.000 0.285 46 I C 1.339 177.464 176.117 0.014 0.000 1.080 46 I CA 0.273 61.589 61.300 0.027 0.000 1.404 46 I CB 1.296 39.322 38.000 0.043 0.000 1.403 46 I HN 0.737 nan 8.210 nan 0.000 0.539 47 E N 4.111 124.318 120.200 0.012 0.000 2.076 47 E HA -0.111 4.239 4.350 -0.000 0.000 0.190 47 E C 0.224 176.825 176.600 0.002 0.000 0.979 47 E CA 0.996 57.400 56.400 0.007 0.000 0.807 47 E CB 0.156 29.859 29.700 0.006 0.000 0.761 47 E HN 0.421 nan 8.360 nan 0.000 0.454 48 K N 1.283 121.682 120.400 -0.003 0.000 2.307 48 K HA 0.192 4.512 4.320 -0.000 0.000 0.240 48 K C -1.087 175.491 176.600 -0.037 0.000 1.214 48 K CA -0.026 56.251 56.287 -0.016 0.000 1.149 48 K CB 0.863 33.355 32.500 -0.013 0.000 1.668 48 K HN -0.148 nan 8.250 nan 0.000 0.314 49 V N 1.476 121.368 119.914 -0.037 0.000 2.448 49 V HA 0.294 4.414 4.120 -0.000 0.000 0.295 49 V C 0.095 176.104 176.094 -0.141 0.000 1.025 49 V CA -0.878 61.384 62.300 -0.064 0.000 0.859 49 V CB 1.631 33.473 31.823 0.031 0.000 0.988 49 V HN 0.519 nan 8.190 nan 0.000 0.431 50 E N 2.581 122.532 120.200 -0.416 0.000 2.249 50 E HA 0.725 5.075 4.350 -0.000 0.000 0.263 50 E C -1.267 174.901 176.600 -0.721 0.000 0.950 50 E CA -0.793 55.240 56.400 -0.612 0.000 0.827 50 E CB 2.244 31.482 29.700 -0.770 0.000 1.220 50 E HN 0.977 nan 8.360 nan 0.000 0.411 51 H N -2.382 116.374 119.070 -0.523 0.000 2.980 51 H HA 0.463 5.019 4.556 -0.000 0.000 0.367 51 H C -0.724 174.549 175.328 -0.092 0.000 1.206 51 H CA -1.089 54.674 56.048 -0.474 0.000 1.126 51 H CB 0.843 29.886 29.762 -1.198 0.000 1.838 51 H HN 0.422 nan 8.280 nan 0.000 0.552 52 S N 0.475 116.283 115.700 0.179 0.000 2.608 52 S HA 0.123 4.593 4.470 -0.000 0.000 0.261 52 S C -0.313 174.383 174.600 0.161 0.000 1.314 52 S CA -0.723 57.576 58.200 0.165 0.000 0.992 52 S CB 0.390 63.712 63.200 0.204 0.000 0.935 52 S HN 0.670 nan 8.310 nan 0.000 0.564 53 D N 0.857 121.311 120.400 0.091 0.000 2.350 53 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 53 D C 0.072 176.402 176.300 0.051 0.000 1.119 53 D CA -0.385 53.658 54.000 0.072 0.000 0.886 53 D CB 0.619 41.437 40.800 0.030 0.000 1.195 53 D HN 0.493 nan 8.370 nan 0.000 0.437 54 L N 2.084 123.338 121.223 0.052 0.000 2.628 54 L HA 0.037 4.377 4.340 -0.000 0.000 0.274 54 L C 0.195 177.048 176.870 -0.029 0.000 1.209 54 L CA 1.073 55.924 54.840 0.019 0.000 0.930 54 L CB 0.077 42.143 42.059 0.012 0.000 1.183 54 L HN 0.272 nan 8.230 nan 0.000 0.492 55 S N 3.763 119.337 115.700 -0.210 0.000 2.720 55 S HA 0.894 5.364 4.470 -0.000 0.000 0.287 55 S C -1.127 173.192 174.600 -0.467 0.000 1.168 55 S CA -0.469 57.474 58.200 -0.429 0.000 0.832 55 S CB 0.956 63.791 63.200 -0.609 0.000 1.166 55 S HN 0.538 nan 8.310 nan 0.000 0.493 56 F N -0.733 119.018 119.950 -0.333 0.000 2.662 56 F HA 0.827 5.353 4.527 -0.000 0.000 0.312 56 F C -0.266 175.569 175.800 0.059 0.000 1.113 56 F CA -0.935 56.932 58.000 -0.221 0.000 0.951 56 F CB 0.810 39.587 39.000 -0.372 0.000 1.344 56 F HN 0.384 nan 8.300 nan 0.000 0.462 57 S N 0.376 116.280 115.700 0.340 0.000 2.713 57 S HA 0.326 4.796 4.470 -0.000 0.000 0.277 57 S C 0.868 175.463 174.600 -0.008 0.000 1.168 57 S CA -0.885 57.418 58.200 0.172 0.000 0.994 57 S CB 1.264 64.537 63.200 0.122 0.000 1.054 57 S HN 0.696 nan 8.310 nan 0.000 0.555 58 K N 0.864 121.185 120.400 -0.133 0.000 2.209 58 K HA -0.120 4.199 4.320 -0.000 0.000 0.204 58 K C 0.784 177.073 176.600 -0.520 0.000 1.048 58 K CA 1.414 57.508 56.287 -0.320 0.000 0.940 58 K CB -0.224 32.151 32.500 -0.209 0.000 0.729 58 K HN 0.605 nan 8.250 nan 0.000 0.451 59 D N -1.462 118.759 120.400 -0.300 0.000 2.319 59 D HA -0.117 4.523 4.640 -0.000 0.000 0.230 59 D C -0.178 176.048 176.300 -0.124 0.000 1.094 59 D CA -0.117 53.747 54.000 -0.227 0.000 0.856 59 D CB -0.449 40.315 40.800 -0.061 0.000 0.915 59 D HN 0.355 nan 8.370 nan 0.000 0.517 60 W N -0.004 121.240 121.300 -0.093 0.000 1.828 60 W HA -0.288 4.372 4.660 -0.000 0.000 0.253 60 W C 0.359 176.635 176.519 -0.405 0.000 1.019 60 W CA 0.443 57.587 57.345 -0.335 0.000 0.447 60 W CB -2.498 26.721 29.460 -0.401 0.000 2.033 60 W HN 0.195 nan 8.180 nan 0.000 1.268 61 S N 0.629 116.297 115.700 -0.054 0.000 2.580 61 S HA 0.605 5.074 4.470 -0.000 0.000 0.274 61 S C -0.169 174.257 174.600 -0.291 0.000 1.329 61 S CA -0.631 57.493 58.200 -0.127 0.000 1.036 61 S CB 0.908 64.107 63.200 -0.003 0.000 0.919 61 S HN 0.060 nan 8.310 nan 0.000 0.515 62 F N 1.509 121.247 119.950 -0.354 0.000 2.370 62 F HA 0.561 5.088 4.527 -0.000 0.000 0.324 62 F C 0.234 175.678 175.800 -0.594 0.000 1.116 62 F CA -0.603 57.042 58.000 -0.592 0.000 1.123 62 F CB 0.751 39.129 39.000 -1.037 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.510 119.766 120.300 -0.040 0.000 2.534 63 Y HA 0.838 5.388 4.550 -0.000 0.000 0.345 63 Y C -2.014 174.047 175.900 0.267 0.000 1.031 63 Y CA -1.863 56.285 58.100 0.080 0.000 1.022 63 Y CB 1.165 39.665 38.460 0.066 0.000 1.292 63 Y HN 0.459 nan 8.280 nan 0.000 0.459 64 L N 3.596 125.122 121.223 0.505 0.000 2.472 64 L HA 0.519 4.859 4.340 -0.000 0.000 0.260 64 L C -1.666 175.527 176.870 0.538 0.000 0.963 64 L CA -1.064 54.047 54.840 0.451 0.000 0.829 64 L CB 2.605 44.907 42.059 0.406 0.000 1.348 64 L HN 0.742 nan 8.230 nan 0.000 0.408 65 L N 2.192 123.708 121.223 0.488 0.000 2.287 65 L HA 0.551 4.891 4.340 -0.000 0.000 0.287 65 L C -1.352 175.747 176.870 0.380 0.000 1.022 65 L CA 0.074 55.220 54.840 0.509 0.000 0.814 65 L CB 0.900 43.200 42.059 0.402 0.000 1.217 65 L HN 0.263 nan 8.230 nan 0.000 0.420 66 Y N 5.323 125.806 120.300 0.306 0.000 2.387 66 Y HA 0.638 5.188 4.550 -0.000 0.000 0.336 66 Y C -0.659 175.358 175.900 0.195 0.000 1.067 66 Y CA -0.204 58.013 58.100 0.194 0.000 1.114 66 Y CB 1.508 40.008 38.460 0.068 0.000 1.208 66 Y HN 0.585 nan 8.280 nan 0.000 0.458 67 Y N -1.025 119.358 120.300 0.138 0.000 2.592 67 Y HA 0.733 5.283 4.550 -0.000 0.000 0.334 67 Y C -1.024 174.936 175.900 0.100 0.000 1.136 67 Y CA -1.281 56.860 58.100 0.069 0.000 1.042 67 Y CB 1.686 40.187 38.460 0.067 0.000 1.325 67 Y HN 0.524 nan 8.280 nan 0.000 0.457 68 T N 1.073 115.717 114.554 0.149 0.000 2.923 68 T HA 0.280 4.629 4.350 -0.000 0.000 0.311 68 T C -1.536 173.097 174.700 -0.112 0.000 1.183 68 T CA -0.646 61.470 62.100 0.026 0.000 1.020 68 T CB 1.652 70.477 68.868 -0.072 0.000 1.165 68 T HN 0.884 nan 8.240 nan 0.000 0.482 69 E N 2.458 122.454 120.200 -0.339 0.000 2.376 69 E HA 0.456 4.806 4.350 -0.000 0.000 0.266 69 E C -0.863 175.615 176.600 -0.203 0.000 1.009 69 E CA -0.153 55.840 56.400 -0.678 0.000 0.902 69 E CB 0.287 29.653 29.700 -0.557 0.000 0.972 69 E HN 0.421 nan 8.360 nan 0.000 0.439 70 F N 0.619 120.286 119.950 -0.473 0.000 2.654 70 F HA 0.450 4.977 4.527 -0.000 0.000 0.308 70 F C -1.356 174.273 175.800 -0.285 0.000 1.108 70 F CA -1.275 56.504 58.000 -0.369 0.000 0.957 70 F CB 1.332 39.975 39.000 -0.595 0.000 1.309 70 F HN 0.085 nan 8.300 nan 0.000 0.446 71 T N 4.894 119.205 114.554 -0.405 0.000 2.947 71 T HA 0.414 4.764 4.350 -0.000 0.000 0.337 71 T C -2.760 171.687 174.700 -0.422 0.000 1.139 71 T CA -1.151 60.683 62.100 -0.443 0.000 0.992 71 T CB 0.785 69.543 68.868 -0.183 0.000 1.043 71 T HN 0.420 nan 8.240 nan 0.000 0.498 72 P HA 0.191 nan 4.420 nan 0.000 0.268 72 P C -0.013 177.314 177.300 0.045 0.000 1.205 72 P CA -0.086 62.890 63.100 -0.206 0.000 0.771 72 P CB 0.654 32.279 31.700 -0.125 0.000 0.858 73 T N -2.068 112.608 114.554 0.203 0.000 2.773 73 T HA 0.259 4.608 4.350 -0.000 0.000 0.278 73 T C 0.990 175.784 174.700 0.157 0.000 1.011 73 T CA -0.641 61.540 62.100 0.136 0.000 1.014 73 T CB 1.564 70.496 68.868 0.107 0.000 1.293 73 T HN 0.391 nan 8.240 nan 0.000 0.554 74 E N 0.357 120.615 120.200 0.098 0.000 2.107 74 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 74 E C 1.836 178.484 176.600 0.081 0.000 0.982 74 E CA 1.173 57.620 56.400 0.078 0.000 0.809 74 E CB 0.011 29.739 29.700 0.046 0.000 0.756 74 E HN 0.711 nan 8.360 nan 0.000 0.459 75 K N -0.187 120.259 120.400 0.075 0.000 2.202 75 K HA 0.050 4.370 4.320 -0.000 0.000 0.201 75 K C 0.306 176.940 176.600 0.057 0.000 1.051 75 K CA 0.168 56.487 56.287 0.054 0.000 0.977 75 K CB 0.009 32.528 32.500 0.033 0.000 0.792 75 K HN -0.140 nan 8.250 nan 0.000 0.469 76 D N 3.128 123.577 120.400 0.081 0.000 2.450 76 D HA 0.039 4.679 4.640 -0.000 0.000 0.247 76 D C -0.638 175.678 176.300 0.026 0.000 1.162 76 D CA 0.621 54.626 54.000 0.008 0.000 0.879 76 D CB 0.854 41.676 40.800 0.037 0.000 1.163 76 D HN 0.221 nan 8.370 nan 0.000 0.472 77 E N 1.669 121.803 120.200 -0.111 0.000 2.197 77 E HA 0.297 4.647 4.350 -0.000 0.000 0.281 77 E C -0.726 175.760 176.600 -0.191 0.000 0.995 77 E CA -0.562 55.832 56.400 -0.010 0.000 0.808 77 E CB 1.121 30.823 29.700 0.003 0.000 1.093 77 E HN 0.339 nan 8.360 nan 0.000 0.394 78 Y N 0.661 121.133 120.300 0.286 0.000 2.468 78 Y HA 0.677 5.227 4.550 -0.000 0.000 0.342 78 Y C 0.098 176.103 175.900 0.176 0.000 1.021 78 Y CA -0.703 57.511 58.100 0.190 0.000 1.079 78 Y CB 2.203 40.729 38.460 0.111 0.000 1.226 78 Y HN 0.576 nan 8.280 nan 0.000 0.460 79 A N 0.657 123.612 122.820 0.225 0.000 2.609 79 A HA 0.662 4.982 4.320 -0.000 0.000 0.291 79 A C -1.868 175.759 177.584 0.072 0.000 1.096 79 A CA -0.742 51.382 52.037 0.145 0.000 0.684 79 A CB 1.126 20.179 19.000 0.089 0.000 1.282 79 A HN 0.834 nan 8.150 nan 0.000 0.412 80 c N 1.009 119.638 118.600 0.048 0.000 2.345 80 c HA 0.822 5.392 4.570 -0.000 0.000 0.323 80 c C 0.048 174.119 174.090 -0.031 0.000 1.276 80 c CA -0.481 55.841 56.329 -0.011 0.000 1.543 80 c CB 0.283 42.788 42.510 -0.007 0.000 2.211 80 c HN 0.896 nan 8.230 nan 0.000 0.493 81 R N 4.843 125.302 120.500 -0.069 0.000 2.295 81 R HA 0.737 5.077 4.340 -0.000 0.000 0.324 81 R C -1.626 174.597 176.300 -0.127 0.000 0.968 81 R CA -0.305 55.751 56.100 -0.074 0.000 0.837 81 R CB 1.166 31.430 30.300 -0.060 0.000 1.133 81 R HN 0.663 nan 8.270 nan 0.000 0.450 82 V N 4.639 124.484 119.914 -0.115 0.000 2.487 82 V HA 0.366 4.486 4.120 -0.000 0.000 0.298 82 V C -0.586 175.442 176.094 -0.109 0.000 1.028 82 V CA -0.949 61.257 62.300 -0.158 0.000 0.860 82 V CB 1.701 33.422 31.823 -0.171 0.000 0.991 82 V HN 0.729 nan 8.190 nan 0.000 0.427 83 N N 2.646 121.277 118.700 -0.115 0.000 2.314 83 N HA 0.532 5.272 4.740 -0.000 0.000 0.304 83 N C -1.252 174.244 175.510 -0.023 0.000 1.073 83 N CA -0.399 52.614 53.050 -0.061 0.000 0.822 83 N CB 1.637 40.087 38.487 -0.062 0.000 1.280 83 N HN 0.908 nan 8.380 nan 0.000 0.489 84 H N 1.590 120.592 119.070 -0.114 0.000 3.037 84 H HA 0.170 4.726 4.556 -0.000 0.000 0.355 84 H C 0.105 175.407 175.328 -0.044 0.000 1.263 84 H CA -0.505 55.481 56.048 -0.102 0.000 1.129 84 H CB 1.722 31.406 29.762 -0.130 0.000 1.861 84 H HN 0.265 nan 8.280 nan 0.000 0.546 85 V N 2.876 122.459 119.914 -0.550 0.000 2.469 85 V HA -0.233 3.886 4.120 -0.000 0.000 0.251 85 V C 2.134 178.173 176.094 -0.091 0.000 1.064 85 V CA 3.111 65.240 62.300 -0.286 0.000 1.066 85 V CB -0.662 30.977 31.823 -0.306 0.000 0.667 85 V HN 0.917 nan 8.190 nan 0.000 0.461 86 T N -1.894 112.696 114.554 0.060 0.000 3.072 86 T HA 0.090 4.440 4.350 -0.000 0.000 0.266 86 T C 0.579 175.346 174.700 0.112 0.000 1.127 86 T CA 0.409 62.611 62.100 0.171 0.000 1.107 86 T CB -0.459 68.601 68.868 0.320 0.000 0.910 86 T HN 0.387 nan 8.240 nan 0.000 0.513 87 L N 2.281 123.556 121.223 0.088 0.000 2.296 87 L HA 0.396 4.736 4.340 -0.000 0.000 0.286 87 L C 1.521 178.402 176.870 0.018 0.000 1.023 87 L CA -0.723 54.147 54.840 0.049 0.000 0.812 87 L CB 1.795 43.881 42.059 0.044 0.000 1.223 87 L HN 0.148 nan 8.230 nan 0.000 0.421 88 S N 1.687 117.395 115.700 0.014 0.000 2.402 88 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 88 S C 0.478 175.077 174.600 -0.002 0.000 1.021 88 S CA 0.339 58.542 58.200 0.004 0.000 0.974 88 S CB -0.200 63.004 63.200 0.006 0.000 0.800 88 S HN 0.747 nan 8.310 nan 0.000 0.484 89 Q N 0.005 119.805 119.800 -0.001 0.000 2.416 89 Q HA 0.631 4.971 4.340 -0.000 0.000 0.281 89 Q C -3.505 172.490 176.000 -0.009 0.000 1.067 89 Q CA -2.762 53.037 55.803 -0.007 0.000 0.809 89 Q CB 0.884 29.619 28.738 -0.005 0.000 1.418 89 Q HN -0.069 nan 8.270 nan 0.000 0.411 90 P HA -0.019 nan 4.420 nan 0.000 0.265 90 P C -1.141 176.147 177.300 -0.020 0.000 1.193 90 P CA 0.086 63.170 63.100 -0.027 0.000 0.765 90 P CB 0.460 32.139 31.700 -0.034 0.000 0.823 91 K N 3.808 124.194 120.400 -0.024 0.000 2.227 91 K HA 0.368 4.688 4.320 -0.000 0.000 0.280 91 K C -0.580 176.010 176.600 -0.017 0.000 1.041 91 K CA -0.470 55.808 56.287 -0.015 0.000 0.905 91 K CB 0.242 32.734 32.500 -0.013 0.000 1.068 91 K HN 0.418 nan 8.250 nan 0.000 0.470 92 I N 4.905 125.473 120.570 -0.003 0.000 2.339 92 I HA 0.183 4.352 4.170 -0.000 0.000 0.290 92 I C -0.690 175.443 176.117 0.026 0.000 0.994 92 I CA -1.008 60.295 61.300 0.006 0.000 1.191 92 I CB 1.768 39.773 38.000 0.008 0.000 1.343 92 I HN 0.242 nan 8.210 nan 0.000 0.458 93 V N 7.011 126.949 119.914 0.039 0.000 2.384 93 V HA 0.294 4.414 4.120 -0.000 0.000 0.287 93 V C 0.149 176.306 176.094 0.105 0.000 1.020 93 V CA -0.933 61.408 62.300 0.069 0.000 0.850 93 V CB 1.398 33.268 31.823 0.078 0.000 0.987 93 V HN 0.629 nan 8.190 nan 0.000 0.436 94 K N 3.327 123.793 120.400 0.111 0.000 2.270 94 K HA 0.170 4.489 4.320 -0.000 0.000 0.276 94 K C -0.457 176.282 176.600 0.232 0.000 1.023 94 K CA -0.438 55.940 56.287 0.152 0.000 0.955 94 K CB 0.997 33.559 32.500 0.103 0.000 0.975 94 K HN 0.683 nan 8.250 nan 0.000 0.471 95 W N 4.520 125.880 121.300 0.099 0.000 2.446 95 W HA 0.003 4.662 4.660 -0.000 0.000 0.316 95 W C -0.490 176.105 176.519 0.126 0.000 1.376 95 W CA -0.080 57.336 57.345 0.117 0.000 1.300 95 W CB 0.194 29.736 29.460 0.137 0.000 1.351 95 W HN 0.415 nan 8.180 nan 0.000 0.530 96 D N 6.098 126.356 120.400 -0.238 0.000 2.414 96 D HA 0.107 4.747 4.640 -0.000 0.000 0.232 96 D C 1.391 177.352 176.300 -0.564 0.000 1.070 96 D CA -0.426 53.347 54.000 -0.378 0.000 0.839 96 D CB 0.969 41.698 40.800 -0.119 0.000 1.079 96 D HN 0.660 nan 8.370 nan 0.000 0.521 97 R N 3.039 123.025 120.500 -0.858 0.000 2.293 97 R HA -0.089 4.251 4.340 -0.000 0.000 0.219 97 R C -0.463 175.758 176.300 -0.131 0.000 1.091 97 R CA 0.972 56.731 56.100 -0.569 0.000 1.004 97 R CB 0.181 30.110 30.300 -0.619 0.000 0.865 97 R HN 0.285 nan 8.270 nan 0.000 0.469 98 D N 0.169 120.496 120.400 -0.122 0.000 2.388 98 D HA 0.190 4.830 4.640 -0.000 0.000 0.221 98 D C 0.225 176.525 176.300 0.000 0.000 1.133 98 D CA 0.260 54.239 54.000 -0.035 0.000 0.831 98 D CB 0.433 41.206 40.800 -0.044 0.000 0.962 98 D HN 0.274 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.616 119.600 0.026 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.331 55.300 0.051 0.000 0.988 99 M CB 0.000 32.627 32.600 0.044 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411