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 1e02_1_A DATA FIRST_RESID 9 DATA SEQUENCE PFELSGKWIT SYIGSSDLEK IGENAPFQVF MRSIEFDDKE SKVYLNFFSK DATA SEQUENCE ENGIcEEFSL IGTKQEGNTY DVNYAGNNKF VVSYASETAL IISNINVDEE DATA SEQUENCE GDKTIMTGLL GKGTDIEDQD LEKFKEVTRE NGIPEENIVN IIERDDcPA 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 9 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.431 177.300 0.218 0.000 1.155 9 P CA 0.000 63.206 63.100 0.176 0.000 0.800 9 P CB 0.000 31.758 31.700 0.097 0.000 0.726 10 F N 1.339 121.290 119.950 0.002 0.000 2.538 10 F HA 0.315 4.836 4.527 -0.010 0.000 0.371 10 F C 1.383 177.199 175.800 0.027 0.000 1.087 10 F CA 0.234 58.240 58.000 0.010 0.000 1.250 10 F CB 0.917 39.909 39.000 -0.013 0.000 1.110 10 F HN 0.258 nan 8.300 nan 0.000 0.570 11 E N 3.202 123.476 120.200 0.124 0.000 2.055 11 E HA 0.305 4.649 4.350 -0.010 0.000 0.274 11 E C -0.038 176.704 176.600 0.236 0.000 0.949 11 E CA -0.162 56.319 56.400 0.135 0.000 0.775 11 E CB 0.612 30.350 29.700 0.065 0.000 1.097 11 E HN 0.460 nan 8.360 nan 0.000 0.404 12 L N 2.136 123.509 121.223 0.249 0.000 2.307 12 L HA 0.211 4.545 4.340 -0.010 0.000 0.211 12 L C 0.483 177.771 176.870 0.697 0.000 1.099 12 L CA 0.733 55.782 54.840 0.348 0.000 0.816 12 L CB -0.249 41.717 42.059 -0.155 0.000 0.952 12 L HN 0.312 nan 8.230 nan 0.000 0.455 13 S N -0.679 115.346 115.700 0.542 0.000 2.584 13 S HA 0.653 5.117 4.470 -0.010 0.000 0.273 13 S C 0.497 175.280 174.600 0.305 0.000 1.311 13 S CA 0.091 58.615 58.200 0.540 0.000 1.034 13 S CB 1.190 64.629 63.200 0.398 0.000 0.939 13 S HN 0.512 nan 8.310 nan 0.000 0.513 14 G N 1.749 110.681 108.800 0.219 0.000 2.260 14 G HA2 0.013 3.967 3.960 -0.010 0.000 0.250 14 G HA3 0.013 3.967 3.960 -0.010 0.000 0.250 14 G C -1.175 173.641 174.900 -0.140 0.000 1.340 14 G CA -0.970 44.114 45.100 -0.027 0.000 1.056 14 G HN 0.705 nan 8.290 nan 0.000 0.471 15 K N -0.210 120.005 120.400 -0.308 0.000 2.339 15 K HA 0.458 4.772 4.320 -0.010 0.000 0.286 15 K C -1.327 174.977 176.600 -0.493 0.000 1.050 15 K CA -0.311 55.822 56.287 -0.257 0.000 0.956 15 K CB 0.379 32.757 32.500 -0.202 0.000 0.990 15 K HN 0.451 nan 8.250 nan 0.000 0.475 16 W N 5.753 127.093 121.300 0.067 0.000 3.132 16 W HA 0.340 4.995 4.660 -0.009 0.000 0.337 16 W C -0.905 175.653 176.519 0.064 0.000 1.082 16 W CA -0.937 56.448 57.345 0.066 0.000 1.242 16 W CB 1.195 30.699 29.460 0.073 0.000 1.354 16 W HN 0.221 nan 8.180 nan 0.000 0.461 17 I N 2.338 123.089 120.570 0.302 0.000 2.562 17 I HA 0.403 4.567 4.170 -0.010 0.000 0.301 17 I C 0.471 176.694 176.117 0.176 0.000 1.003 17 I CA -0.909 60.511 61.300 0.200 0.000 1.127 17 I CB 1.432 39.505 38.000 0.121 0.000 1.304 17 I HN 0.244 nan 8.210 nan 0.000 0.446 18 T N 4.011 118.649 114.554 0.140 0.000 2.832 18 T HA 0.282 4.626 4.350 -0.010 0.000 0.296 18 T C 1.101 175.814 174.700 0.022 0.000 0.968 18 T CA -0.342 61.803 62.100 0.075 0.000 1.107 18 T CB 0.978 69.888 68.868 0.071 0.000 0.916 18 T HN 0.730 nan 8.240 nan 0.000 0.517 19 S N 1.638 117.312 115.700 -0.043 0.000 2.591 19 S HA 0.244 4.708 4.470 -0.010 0.000 0.235 19 S C -0.315 174.001 174.600 -0.473 0.000 1.074 19 S CA -0.052 58.049 58.200 -0.165 0.000 0.925 19 S CB 0.081 63.294 63.200 0.022 0.000 0.818 19 S HN 0.670 nan 8.310 nan 0.000 0.535 20 Y N 0.068 120.207 120.300 -0.270 0.000 2.562 20 Y HA 0.690 5.234 4.550 -0.010 0.000 0.345 20 Y C -0.812 174.892 175.900 -0.327 0.000 1.045 20 Y CA -1.156 56.750 58.100 -0.324 0.000 1.028 20 Y CB 1.491 39.615 38.460 -0.560 0.000 1.297 20 Y HN 0.020 nan 8.280 nan 0.000 0.463 21 I N 1.548 122.196 120.570 0.131 0.000 2.571 21 I HA 0.589 4.753 4.170 -0.010 0.000 0.289 21 I C -0.253 176.069 176.117 0.342 0.000 1.115 21 I CA -0.679 60.750 61.300 0.215 0.000 1.045 21 I CB 2.295 40.353 38.000 0.098 0.000 1.238 21 I HN 0.788 nan 8.210 nan 0.000 0.424 22 G N 2.778 111.811 108.800 0.388 0.000 2.432 22 G HA2 0.675 4.629 3.960 -0.010 0.000 0.331 22 G HA3 0.675 4.629 3.960 -0.010 0.000 0.331 22 G C -1.308 173.646 174.900 0.089 0.000 1.170 22 G CA -0.429 44.795 45.100 0.207 0.000 0.943 22 G HN 0.473 nan 8.290 nan 0.000 0.483 23 S N -1.018 114.707 115.700 0.042 0.000 2.537 23 S HA 0.463 4.926 4.470 -0.010 0.000 0.270 23 S C 1.073 175.667 174.600 -0.011 0.000 1.142 23 S CA 0.193 58.393 58.200 0.001 0.000 0.870 23 S CB 1.505 64.708 63.200 0.005 0.000 1.112 23 S HN 1.185 nan 8.310 nan 0.000 0.466 24 S N 1.632 117.314 115.700 -0.030 0.000 2.489 24 S HA 0.134 4.598 4.470 -0.010 0.000 0.228 24 S C 0.186 174.775 174.600 -0.018 0.000 0.995 24 S CA 0.435 58.618 58.200 -0.027 0.000 0.934 24 S CB -0.174 63.004 63.200 -0.037 0.000 0.771 24 S HN 0.665 nan 8.310 nan 0.000 0.522 25 D N 0.432 120.822 120.400 -0.016 0.000 2.505 25 D HA 0.368 5.002 4.640 -0.010 0.000 0.250 25 D C 0.652 176.960 176.300 0.013 0.000 1.164 25 D CA -0.531 53.467 54.000 -0.003 0.000 0.870 25 D CB 1.204 41.999 40.800 -0.009 0.000 1.160 25 D HN 0.101 nan 8.370 nan 0.000 0.549 26 L N 2.466 123.701 121.223 0.021 0.000 2.362 26 L HA -0.023 4.310 4.340 -0.010 0.000 0.219 26 L C 2.142 179.036 176.870 0.041 0.000 1.134 26 L CA 0.566 55.426 54.840 0.033 0.000 0.807 26 L CB -0.024 42.053 42.059 0.031 0.000 0.927 26 L HN 0.484 nan 8.230 nan 0.000 0.447 27 E N 0.844 121.066 120.200 0.037 0.000 2.268 27 E HA -0.179 4.165 4.350 -0.010 0.000 0.195 27 E C 1.502 178.140 176.600 0.063 0.000 0.995 27 E CA 0.883 57.308 56.400 0.042 0.000 0.836 27 E CB 0.291 30.010 29.700 0.033 0.000 0.763 27 E HN 0.318 nan 8.360 nan 0.000 0.491 28 K N 0.343 120.792 120.400 0.081 0.000 2.444 28 K HA 0.065 4.379 4.320 -0.010 0.000 0.193 28 K C 1.770 178.475 176.600 0.175 0.000 1.024 28 K CA 0.292 56.672 56.287 0.155 0.000 1.077 28 K CB 0.419 33.021 32.500 0.169 0.000 0.833 28 K HN 0.387 nan 8.250 nan 0.000 0.517 29 I N -4.567 116.067 120.570 0.107 0.000 4.310 29 I HA 0.307 4.471 4.170 -0.010 0.000 0.328 29 I C 0.801 176.958 176.117 0.065 0.000 1.406 29 I CA -0.597 60.759 61.300 0.092 0.000 1.174 29 I CB 0.532 38.585 38.000 0.088 0.000 1.279 29 I HN -0.201 nan 8.210 nan 0.000 0.471 30 G N 1.345 110.181 108.800 0.060 0.000 2.468 30 G HA2 0.225 4.178 3.960 -0.010 0.000 0.264 30 G HA3 0.225 4.178 3.960 -0.010 0.000 0.264 30 G C -0.499 174.434 174.900 0.055 0.000 1.460 30 G CA -0.454 44.680 45.100 0.055 0.000 1.060 30 G HN 0.424 nan 8.290 nan 0.000 0.543 31 E N 0.730 120.965 120.200 0.058 0.000 2.324 31 E HA 0.109 4.453 4.350 -0.010 0.000 0.271 31 E C 0.051 176.687 176.600 0.060 0.000 1.028 31 E CA -0.032 56.409 56.400 0.068 0.000 0.890 31 E CB 0.340 30.080 29.700 0.067 0.000 1.004 31 E HN 0.483 nan 8.360 nan 0.000 0.431 32 N N 0.096 118.836 118.700 0.067 0.000 2.909 32 N HA -0.206 4.528 4.740 -0.010 0.000 0.242 32 N C -0.310 175.221 175.510 0.036 0.000 0.975 32 N CA 0.889 53.975 53.050 0.061 0.000 0.921 32 N CB -1.194 37.330 38.487 0.062 0.000 1.112 32 N HN 0.519 nan 8.380 nan 0.000 0.581 33 A N 1.294 124.129 122.820 0.025 0.000 2.346 33 A HA 0.376 4.690 4.320 -0.010 0.000 0.252 33 A C -0.338 177.229 177.584 -0.028 0.000 1.089 33 A CA -0.431 51.615 52.037 0.016 0.000 0.797 33 A CB 0.181 19.209 19.000 0.046 0.000 1.047 33 A HN -0.003 nan 8.150 nan 0.000 0.494 34 P HA -0.097 nan 4.420 nan 0.000 0.220 34 P C 0.372 177.412 177.300 -0.434 0.000 1.148 34 P CA 1.388 64.316 63.100 -0.286 0.000 0.803 34 P CB 0.001 31.435 31.700 -0.444 0.000 0.782 35 F N -0.546 119.411 119.950 0.012 0.000 2.647 35 F HA 0.287 4.810 4.527 -0.007 0.000 0.300 35 F C 1.427 177.153 175.800 -0.124 0.000 1.106 35 F CA -0.293 57.683 58.000 -0.040 0.000 1.313 35 F CB -0.119 38.863 39.000 -0.030 0.000 1.007 35 F HN -0.120 nan 8.300 nan 0.000 0.536 36 Q N 2.011 121.757 119.800 -0.090 0.000 2.835 36 Q HA 0.315 4.648 4.340 -0.010 0.000 0.235 36 Q C -1.011 174.666 176.000 -0.539 0.000 1.313 36 Q CA -0.209 55.459 55.803 -0.224 0.000 1.053 36 Q CB 0.344 28.978 28.738 -0.173 0.000 1.443 36 Q HN 0.056 nan 8.270 nan 0.000 0.576 37 V N 4.274 123.933 119.914 -0.425 0.000 2.406 37 V HA 0.228 4.342 4.120 -0.010 0.000 0.272 37 V C -0.433 175.473 176.094 -0.314 0.000 1.043 37 V CA -0.361 61.662 62.300 -0.462 0.000 0.915 37 V CB 0.401 31.864 31.823 -0.600 0.000 0.988 37 V HN 0.514 nan 8.190 nan 0.000 0.466 38 F N 5.151 125.182 119.950 0.134 0.000 2.384 38 F HA 0.455 4.976 4.527 -0.010 0.000 0.359 38 F C 0.573 176.504 175.800 0.219 0.000 1.143 38 F CA -1.303 56.788 58.000 0.152 0.000 1.216 38 F CB 0.171 39.284 39.000 0.189 0.000 1.512 38 F HN 0.295 nan 8.300 nan 0.000 0.573 39 M N 2.603 122.356 119.600 0.255 0.000 2.252 39 M HA 0.033 4.507 4.480 -0.010 0.000 0.329 39 M C 1.286 177.761 176.300 0.290 0.000 1.101 39 M CA 0.731 56.165 55.300 0.223 0.000 1.117 39 M CB 0.586 33.264 32.600 0.130 0.000 1.563 39 M HN 0.513 nan 8.290 nan 0.000 0.445 40 R N 0.637 121.310 120.500 0.288 0.000 2.320 40 R HA 0.237 4.571 4.340 -0.010 0.000 0.193 40 R C 0.123 176.539 176.300 0.193 0.000 0.885 40 R CA 0.607 56.854 56.100 0.244 0.000 1.085 40 R CB 0.262 30.724 30.300 0.271 0.000 1.253 40 R HN 0.830 nan 8.270 nan 0.000 0.636 41 S N -0.301 115.520 115.700 0.202 0.000 2.552 41 S HA 0.608 5.072 4.470 -0.010 0.000 0.272 41 S C -0.977 173.746 174.600 0.204 0.000 1.150 41 S CA -0.860 57.458 58.200 0.196 0.000 0.849 41 S CB 1.615 64.885 63.200 0.117 0.000 1.113 41 S HN 0.039 nan 8.310 nan 0.000 0.458 42 I N 1.403 122.139 120.570 0.278 0.000 2.499 42 I HA 0.533 4.697 4.170 -0.010 0.000 0.288 42 I C -1.196 174.987 176.117 0.109 0.000 1.048 42 I CA -0.533 60.837 61.300 0.117 0.000 1.062 42 I CB 2.268 40.295 38.000 0.045 0.000 1.238 42 I HN 0.590 nan 8.210 nan 0.000 0.426 43 E N 5.272 125.463 120.200 -0.015 0.000 2.191 43 E HA 0.475 4.819 4.350 -0.010 0.000 0.263 43 E C -1.409 175.191 176.600 -0.000 0.000 0.881 43 E CA -0.375 56.097 56.400 0.119 0.000 0.757 43 E CB 1.494 31.320 29.700 0.210 0.000 1.147 43 E HN 0.235 nan 8.360 nan 0.000 0.414 44 F N 2.058 122.129 119.950 0.201 0.000 2.303 44 F HA 0.206 4.727 4.527 -0.011 0.000 0.368 44 F C 0.619 176.538 175.800 0.198 0.000 1.105 44 F CA -0.736 57.360 58.000 0.160 0.000 1.153 44 F CB 0.832 39.917 39.000 0.142 0.000 1.362 44 F HN 0.247 nan 8.300 nan 0.000 0.511 45 D N 3.238 123.846 120.400 0.346 0.000 2.558 45 D HA 0.032 4.665 4.640 -0.010 0.000 0.221 45 D C 0.771 177.217 176.300 0.244 0.000 1.143 45 D CA 0.176 54.361 54.000 0.309 0.000 1.010 45 D CB 0.201 41.245 40.800 0.407 0.000 1.068 45 D HN 0.444 nan 8.370 nan 0.000 0.511 46 D N 1.459 121.999 120.400 0.234 0.000 2.178 46 D HA -0.159 4.475 4.640 -0.010 0.000 0.201 46 D C 1.732 178.106 176.300 0.123 0.000 0.980 46 D CA 0.800 54.907 54.000 0.178 0.000 0.842 46 D CB 0.246 41.136 40.800 0.150 0.000 0.948 46 D HN 0.420 nan 8.370 nan 0.000 0.472 47 K N 0.410 120.881 120.400 0.118 0.000 2.097 47 K HA -0.096 4.218 4.320 -0.010 0.000 0.205 47 K C 0.944 177.596 176.600 0.086 0.000 1.050 47 K CA 0.969 57.309 56.287 0.089 0.000 0.938 47 K CB 0.318 32.868 32.500 0.083 0.000 0.718 47 K HN -0.070 nan 8.250 nan 0.000 0.442 48 E N 0.241 120.506 120.200 0.109 0.000 2.476 48 E HA 0.072 4.416 4.350 -0.010 0.000 0.196 48 E C -0.304 176.347 176.600 0.085 0.000 1.029 48 E CA 0.014 56.472 56.400 0.097 0.000 0.896 48 E CB 0.818 30.593 29.700 0.125 0.000 1.012 48 E HN 0.137 nan 8.360 nan 0.000 0.475 49 S N 0.918 116.675 115.700 0.095 0.000 3.614 49 S HA -0.203 4.261 4.470 -0.010 0.000 0.360 49 S C 0.111 174.769 174.600 0.096 0.000 1.023 49 S CA 1.149 59.401 58.200 0.086 0.000 1.114 49 S CB -0.971 62.248 63.200 0.033 0.000 0.907 49 S HN 0.270 nan 8.310 nan 0.000 0.470 50 K N -0.580 119.879 120.400 0.097 0.000 2.395 50 K HA 0.811 5.125 4.320 -0.010 0.000 0.245 50 K C -0.778 175.757 176.600 -0.107 0.000 1.017 50 K CA -0.846 55.417 56.287 -0.039 0.000 0.852 50 K CB 2.316 34.682 32.500 -0.224 0.000 1.311 50 K HN 0.026 nan 8.250 nan 0.000 0.452 51 V N 2.130 121.833 119.914 -0.351 0.000 2.686 51 V HA 0.422 4.536 4.120 -0.010 0.000 0.306 51 V C -1.997 173.766 176.094 -0.552 0.000 1.065 51 V CA -0.596 61.426 62.300 -0.463 0.000 0.894 51 V CB 1.254 32.706 31.823 -0.619 0.000 1.004 51 V HN 0.599 nan 8.190 nan 0.000 0.424 52 Y N 6.530 126.741 120.300 -0.148 0.000 2.342 52 Y HA 0.645 5.189 4.550 -0.010 0.000 0.338 52 Y C 0.041 175.890 175.900 -0.084 0.000 0.965 52 Y CA -0.667 57.390 58.100 -0.072 0.000 1.159 52 Y CB 1.420 39.859 38.460 -0.036 0.000 1.157 52 Y HN 0.405 nan 8.280 nan 0.000 0.486 53 L N 4.502 125.765 121.223 0.067 0.000 2.305 53 L HA 0.466 4.800 4.340 -0.010 0.000 0.284 53 L C -0.324 176.643 176.870 0.161 0.000 1.013 53 L CA -0.561 54.326 54.840 0.080 0.000 0.819 53 L CB 1.295 43.371 42.059 0.028 0.000 1.227 53 L HN 0.653 nan 8.230 nan 0.000 0.417 54 N N 4.210 123.018 118.700 0.179 0.000 2.314 54 N HA 0.649 5.383 4.740 -0.010 0.000 0.294 54 N C -1.391 174.264 175.510 0.242 0.000 1.029 54 N CA -0.218 52.887 53.050 0.092 0.000 0.845 54 N CB 2.273 40.784 38.487 0.040 0.000 1.321 54 N HN 0.482 nan 8.380 nan 0.000 0.481 55 F N 0.778 120.694 119.950 -0.055 0.000 2.877 55 F HA 0.621 5.143 4.527 -0.009 0.000 0.319 55 F C -2.049 173.718 175.800 -0.056 0.000 1.174 55 F CA -1.157 56.853 58.000 0.017 0.000 0.903 55 F CB 0.896 39.886 39.000 -0.018 0.000 1.357 55 F HN 0.113 nan 8.300 nan 0.000 0.472 56 F N 0.703 120.899 119.950 0.410 0.000 2.538 56 F HA 0.769 5.289 4.527 -0.011 0.000 0.325 56 F C 0.151 176.201 175.800 0.418 0.000 1.066 56 F CA -0.716 57.495 58.000 0.352 0.000 0.946 56 F CB 2.167 41.386 39.000 0.366 0.000 1.199 56 F HN 0.718 nan 8.300 nan 0.000 0.473 57 S N 1.433 117.454 115.700 0.536 0.000 2.537 57 S HA 0.490 4.954 4.470 -0.010 0.000 0.270 57 S C -1.548 173.245 174.600 0.323 0.000 1.142 57 S CA -0.909 57.466 58.200 0.291 0.000 0.870 57 S CB 1.199 64.597 63.200 0.331 0.000 1.112 57 S HN 0.559 nan 8.310 nan 0.000 0.466 58 K N 1.936 122.469 120.400 0.222 0.000 2.130 58 K HA 0.492 4.806 4.320 -0.010 0.000 0.268 58 K C -0.721 175.970 176.600 0.152 0.000 0.983 58 K CA -0.572 55.847 56.287 0.220 0.000 0.893 58 K CB 1.526 34.169 32.500 0.238 0.000 1.066 58 K HN 0.625 nan 8.250 nan 0.000 0.450 59 E N 2.864 123.145 120.200 0.134 0.000 2.294 59 E HA 0.112 4.455 4.350 -0.010 0.000 0.272 59 E C -0.990 175.656 176.600 0.077 0.000 0.896 59 E CA -0.425 56.034 56.400 0.098 0.000 0.802 59 E CB 0.554 30.316 29.700 0.104 0.000 1.267 59 E HN 0.593 nan 8.360 nan 0.000 0.406 60 N N 3.158 121.895 118.700 0.061 0.000 2.776 60 N HA -0.229 4.505 4.740 -0.010 0.000 0.250 60 N C 0.670 176.212 175.510 0.053 0.000 1.112 60 N CA 1.546 54.626 53.050 0.049 0.000 0.733 60 N CB -1.352 37.159 38.487 0.039 0.000 1.097 60 N HN 1.004 nan 8.380 nan 0.000 0.558 61 G N -0.478 108.363 108.800 0.068 0.000 2.347 61 G HA2 -0.362 3.592 3.960 -0.010 0.000 0.247 61 G HA3 -0.362 3.592 3.960 -0.010 0.000 0.247 61 G C 0.259 175.207 174.900 0.080 0.000 1.037 61 G CA 0.714 45.856 45.100 0.070 0.000 0.622 61 G HN 0.858 nan 8.290 nan 0.000 0.521 62 I N 0.139 120.756 120.570 0.078 0.000 2.612 62 I HA 0.690 4.853 4.170 -0.010 0.000 0.295 62 I C 0.804 177.000 176.117 0.133 0.000 1.011 62 I CA -1.199 60.150 61.300 0.082 0.000 1.326 62 I CB 1.342 39.377 38.000 0.058 0.000 1.427 62 I HN 0.142 nan 8.210 nan 0.000 0.537 63 c N 4.665 123.354 118.600 0.149 0.000 2.585 63 c HA 0.357 4.920 4.570 -0.010 0.000 0.406 63 c C 0.199 174.473 174.090 0.307 0.000 1.312 63 c CA -0.111 56.380 56.329 0.270 0.000 1.924 63 c CB -1.117 41.501 42.510 0.180 0.000 2.578 63 c HN 0.763 nan 8.230 nan 0.000 0.580 64 E N 1.353 121.750 120.200 0.327 0.000 2.224 64 E HA 0.295 4.639 4.350 -0.010 0.000 0.265 64 E C -0.792 175.688 176.600 -0.201 0.000 0.878 64 E CA -0.337 56.090 56.400 0.045 0.000 0.759 64 E CB 1.808 31.481 29.700 -0.045 0.000 1.164 64 E HN 0.695 nan 8.360 nan 0.000 0.414 65 E N 2.469 122.315 120.200 -0.589 0.000 2.349 65 E HA 0.365 4.709 4.350 -0.010 0.000 0.265 65 E C -1.274 174.738 176.600 -0.979 0.000 1.064 65 E CA -0.286 55.483 56.400 -1.051 0.000 0.886 65 E CB 0.685 29.708 29.700 -1.128 0.000 1.036 65 E HN 0.261 nan 8.360 nan 0.000 0.413 66 F N 0.982 120.412 119.950 -0.866 0.000 2.569 66 F HA 0.315 4.837 4.527 -0.009 0.000 0.312 66 F C -0.447 174.939 175.800 -0.691 0.000 1.109 66 F CA -0.636 56.849 58.000 -0.858 0.000 0.919 66 F CB 2.483 40.595 39.000 -1.480 0.000 1.211 66 F HN 0.221 nan 8.300 nan 0.000 0.446 67 S N 4.310 119.892 115.700 -0.196 0.000 2.542 67 S HA 0.563 5.027 4.470 -0.010 0.000 0.245 67 S C -0.552 174.054 174.600 0.011 0.000 1.325 67 S CA -0.542 57.606 58.200 -0.087 0.000 1.176 67 S CB 0.196 63.354 63.200 -0.070 0.000 1.045 67 S HN 0.367 nan 8.310 nan 0.000 0.481 68 L N 2.578 123.826 121.223 0.042 0.000 2.387 68 L HA 0.656 4.990 4.340 -0.010 0.000 0.266 68 L C -0.354 176.556 176.870 0.066 0.000 1.059 68 L CA -0.925 53.963 54.840 0.080 0.000 0.801 68 L CB 0.918 43.039 42.059 0.104 0.000 1.223 68 L HN 0.422 nan 8.230 nan 0.000 0.456 69 I N 0.497 121.090 120.570 0.038 0.000 2.468 69 I HA 0.413 4.577 4.170 -0.010 0.000 0.285 69 I C 0.063 176.161 176.117 -0.032 0.000 1.039 69 I CA -0.297 60.963 61.300 -0.066 0.000 1.074 69 I CB 1.938 39.908 38.000 -0.051 0.000 1.228 69 I HN 0.607 nan 8.210 nan 0.000 0.436 70 G N 3.009 111.778 108.800 -0.051 0.000 2.441 70 G HA2 0.682 4.636 3.960 -0.010 0.000 0.334 70 G HA3 0.682 4.636 3.960 -0.010 0.000 0.334 70 G C -0.498 174.427 174.900 0.042 0.000 1.161 70 G CA -0.427 44.709 45.100 0.061 0.000 0.935 70 G HN 0.508 nan 8.290 nan 0.000 0.488 71 T N -1.569 113.030 114.554 0.076 0.000 2.824 71 T HA 0.515 4.859 4.350 -0.010 0.000 0.280 71 T C -0.106 174.617 174.700 0.039 0.000 0.995 71 T CA -0.858 61.274 62.100 0.053 0.000 1.009 71 T CB 1.960 70.837 68.868 0.014 0.000 0.955 71 T HN 0.504 nan 8.240 nan 0.000 0.452 72 K N 2.530 122.923 120.400 -0.012 0.000 2.368 72 K HA 0.185 4.499 4.320 -0.010 0.000 0.282 72 K C 0.027 176.479 176.600 -0.245 0.000 1.035 72 K CA -0.316 55.780 56.287 -0.318 0.000 0.973 72 K CB 0.411 32.737 32.500 -0.290 0.000 0.957 72 K HN 0.584 nan 8.250 nan 0.000 0.474 73 Q N 1.651 121.263 119.800 -0.314 0.000 3.184 73 Q HA 0.224 4.558 4.340 -0.010 0.000 0.236 73 Q C -0.526 175.358 176.000 -0.193 0.000 1.038 73 Q CA -0.674 55.013 55.803 -0.193 0.000 0.857 73 Q CB 0.134 28.785 28.738 -0.145 0.000 1.957 73 Q HN 0.598 nan 8.270 nan 0.000 0.453 74 E N 0.625 120.744 120.200 -0.135 0.000 2.481 74 E HA 0.148 4.492 4.350 -0.010 0.000 0.263 74 E C 0.705 177.225 176.600 -0.132 0.000 0.992 74 E CA 1.396 57.728 56.400 -0.113 0.000 0.938 74 E CB 0.178 29.830 29.700 -0.079 0.000 0.933 74 E HN 0.672 nan 8.360 nan 0.000 0.453 75 G N 4.701 113.435 108.800 -0.110 0.000 2.602 75 G HA2 -0.375 3.579 3.960 -0.010 0.000 0.310 75 G HA3 -0.375 3.579 3.960 -0.010 0.000 0.310 75 G C 0.501 175.315 174.900 -0.144 0.000 1.183 75 G CA 0.525 45.562 45.100 -0.105 0.000 0.979 75 G HN 0.690 nan 8.290 nan 0.000 0.545 76 N N 0.494 119.107 118.700 -0.145 0.000 2.200 76 N HA 0.142 4.876 4.740 -0.010 0.000 0.224 76 N C 0.257 175.612 175.510 -0.257 0.000 1.179 76 N CA 0.508 53.456 53.050 -0.169 0.000 0.877 76 N CB 0.852 39.298 38.487 -0.069 0.000 1.072 76 N HN 0.510 nan 8.380 nan 0.000 0.519 77 T N 1.168 115.552 114.554 -0.283 0.000 2.898 77 T HA 0.195 4.539 4.350 -0.010 0.000 0.301 77 T C -0.861 173.497 174.700 -0.570 0.000 1.049 77 T CA 0.562 62.481 62.100 -0.301 0.000 1.095 77 T CB 0.433 69.191 68.868 -0.183 0.000 0.976 77 T HN 0.062 nan 8.240 nan 0.000 0.539 78 Y N 0.590 120.608 120.300 -0.469 0.000 2.406 78 Y HA 0.303 4.846 4.550 -0.011 0.000 0.340 78 Y C 0.215 175.885 175.900 -0.384 0.000 0.975 78 Y CA -0.993 56.763 58.100 -0.573 0.000 1.056 78 Y CB 1.627 39.359 38.460 -1.213 0.000 1.210 78 Y HN 0.578 nan 8.280 nan 0.000 0.448 79 D N 2.304 122.695 120.400 -0.014 0.000 2.177 79 D HA 0.534 5.168 4.640 -0.010 0.000 0.247 79 D C -1.342 175.045 176.300 0.146 0.000 1.063 79 D CA 0.016 54.052 54.000 0.060 0.000 0.867 79 D CB 2.345 43.161 40.800 0.027 0.000 1.168 79 D HN 0.390 nan 8.370 nan 0.000 0.445 80 V N 3.119 123.152 119.914 0.198 0.000 2.924 80 V HA 0.238 4.352 4.120 -0.010 0.000 0.300 80 V C -1.407 174.806 176.094 0.200 0.000 1.227 80 V CA -0.764 61.663 62.300 0.212 0.000 0.954 80 V CB 2.262 34.265 31.823 0.300 0.000 1.055 80 V HN 0.509 nan 8.190 nan 0.000 0.429 81 N N 4.629 123.431 118.700 0.169 0.000 2.455 81 N HA 0.695 5.429 4.740 -0.010 0.000 0.280 81 N C -1.837 173.814 175.510 0.236 0.000 1.055 81 N CA -0.342 52.806 53.050 0.164 0.000 0.961 81 N CB 1.197 39.752 38.487 0.112 0.000 1.121 81 N HN 0.677 nan 8.380 nan 0.000 0.476 82 Y N 1.751 122.083 120.300 0.054 0.000 2.243 82 Y HA 0.293 4.836 4.550 -0.011 0.000 0.315 82 Y C -0.801 175.095 175.900 -0.007 0.000 1.286 82 Y CA -0.703 57.382 58.100 -0.025 0.000 1.230 82 Y CB 0.198 38.615 38.460 -0.071 0.000 1.295 82 Y HN 0.723 nan 8.280 nan 0.000 0.401 83 A N 3.334 125.802 122.820 -0.587 0.000 2.640 83 A HA 0.202 4.516 4.320 -0.010 0.000 0.300 83 A C 1.548 179.098 177.584 -0.056 0.000 1.499 83 A CA 2.229 54.020 52.037 -0.410 0.000 0.759 83 A CB -2.049 16.550 19.000 -0.668 0.000 1.048 83 A HN 2.805 nan 8.150 nan 0.000 0.450 84 G N -1.055 107.736 108.800 -0.015 0.000 2.384 84 G HA2 0.143 4.097 3.960 -0.010 0.000 0.204 84 G HA3 0.143 4.097 3.960 -0.010 0.000 0.204 84 G C -0.739 174.213 174.900 0.087 0.000 1.237 84 G CA -0.197 44.931 45.100 0.046 0.000 1.060 84 G HN 1.132 nan 8.290 nan 0.000 0.514 85 N N 1.697 120.449 118.700 0.086 0.000 2.443 85 N HA 0.535 5.269 4.740 -0.010 0.000 0.295 85 N C -0.713 174.868 175.510 0.118 0.000 1.076 85 N CA -0.500 52.608 53.050 0.097 0.000 0.919 85 N CB 1.217 39.742 38.487 0.063 0.000 1.176 85 N HN 0.589 nan 8.380 nan 0.000 0.487 86 N N 1.168 119.960 118.700 0.154 0.000 2.262 86 N HA 0.377 5.111 4.740 -0.010 0.000 0.295 86 N C -0.978 174.637 175.510 0.174 0.000 1.161 86 N CA -0.442 52.713 53.050 0.175 0.000 0.767 86 N CB 2.496 41.142 38.487 0.265 0.000 1.499 86 N HN 0.293 nan 8.380 nan 0.000 0.476 87 K N 1.498 121.991 120.400 0.156 0.000 2.656 87 K HA 0.322 4.636 4.320 -0.010 0.000 0.241 87 K C -1.188 175.506 176.600 0.158 0.000 0.967 87 K CA -0.503 55.844 56.287 0.100 0.000 0.946 87 K CB 1.113 33.632 32.500 0.033 0.000 1.164 87 K HN 0.488 nan 8.250 nan 0.000 0.459 88 F N -0.266 119.740 119.950 0.094 0.000 2.575 88 F HA 0.832 5.352 4.527 -0.012 0.000 0.330 88 F C -0.782 175.111 175.800 0.156 0.000 1.056 88 F CA -1.421 56.631 58.000 0.087 0.000 0.964 88 F CB 1.176 40.212 39.000 0.059 0.000 1.258 88 F HN 0.099 nan 8.300 nan 0.000 0.484 89 V N 1.698 121.779 119.914 0.277 0.000 2.925 89 V HA 0.556 4.670 4.120 -0.010 0.000 0.311 89 V C -1.396 174.856 176.094 0.263 0.000 1.104 89 V CA -0.866 61.552 62.300 0.197 0.000 0.954 89 V CB 2.419 34.294 31.823 0.087 0.000 1.022 89 V HN 0.808 nan 8.190 nan 0.000 0.427 90 V N 6.178 126.233 119.914 0.235 0.000 2.267 90 V HA 0.190 4.304 4.120 -0.010 0.000 0.254 90 V C 1.366 177.521 176.094 0.103 0.000 1.144 90 V CA 0.523 62.924 62.300 0.169 0.000 0.992 90 V CB 0.066 31.962 31.823 0.123 0.000 1.199 90 V HN 1.020 nan 8.190 nan 0.000 0.493 91 S N 2.777 118.549 115.700 0.121 0.000 2.399 91 S HA -0.075 4.388 4.470 -0.010 0.000 0.231 91 S C 0.295 174.995 174.600 0.166 0.000 1.022 91 S CA 1.266 59.533 58.200 0.112 0.000 0.983 91 S CB -0.096 63.166 63.200 0.103 0.000 0.803 91 S HN 0.754 nan 8.310 nan 0.000 0.480 92 Y N -0.074 120.233 120.300 0.013 0.000 2.504 92 Y HA 0.592 5.137 4.550 -0.009 0.000 0.344 92 Y C -1.447 174.457 175.900 0.006 0.000 1.023 92 Y CA -1.181 56.925 58.100 0.011 0.000 1.020 92 Y CB 1.190 39.671 38.460 0.035 0.000 1.282 92 Y HN -0.059 nan 8.280 nan 0.000 0.454 93 A N 3.931 126.388 122.820 -0.604 0.000 2.429 93 A HA 0.712 5.026 4.320 -0.010 0.000 0.289 93 A C -1.233 176.129 177.584 -0.369 0.000 1.043 93 A CA 0.028 51.819 52.037 -0.410 0.000 0.722 93 A CB 0.825 19.733 19.000 -0.152 0.000 1.243 93 A HN 1.129 nan 8.150 nan 0.000 0.415 94 S N 1.088 116.694 115.700 -0.156 0.000 2.811 94 S HA 0.611 5.074 4.470 -0.010 0.000 0.311 94 S C 0.586 175.270 174.600 0.141 0.000 1.152 94 S CA 0.013 58.322 58.200 0.182 0.000 0.864 94 S CB 0.989 64.221 63.200 0.054 0.000 1.226 94 S HN 0.743 nan 8.310 nan 0.000 0.541 95 E N 0.378 120.544 120.200 -0.056 0.000 2.418 95 E HA -0.064 4.280 4.350 -0.010 0.000 0.197 95 E C 1.164 177.789 176.600 0.041 0.000 1.026 95 E CA 1.547 57.860 56.400 -0.145 0.000 0.862 95 E CB -0.715 28.843 29.700 -0.238 0.000 0.799 95 E HN 0.817 nan 8.360 nan 0.000 0.518 96 T N -2.887 111.756 114.554 0.149 0.000 2.959 96 T HA 0.614 4.957 4.350 -0.010 0.000 0.254 96 T C 0.654 175.576 174.700 0.371 0.000 1.003 96 T CA 0.117 62.335 62.100 0.196 0.000 0.950 96 T CB 0.684 69.640 68.868 0.147 0.000 1.090 96 T HN 0.303 nan 8.240 nan 0.000 0.503 97 A N 0.408 123.471 122.820 0.404 0.000 2.593 97 A HA 0.839 5.152 4.320 -0.010 0.000 0.290 97 A C -2.221 175.422 177.584 0.098 0.000 1.126 97 A CA -0.801 51.465 52.037 0.382 0.000 0.695 97 A CB 1.529 20.739 19.000 0.350 0.000 1.290 97 A HN 0.244 nan 8.150 nan 0.000 0.414 98 L N 0.464 121.615 121.223 -0.120 0.000 2.436 98 L HA 0.674 5.008 4.340 -0.010 0.000 0.268 98 L C -1.328 175.529 176.870 -0.021 0.000 0.974 98 L CA -0.015 54.652 54.840 -0.288 0.000 0.826 98 L CB 1.831 43.330 42.059 -0.934 0.000 1.291 98 L HN 0.616 nan 8.230 nan 0.000 0.406 99 I N 5.291 125.938 120.570 0.129 0.000 2.382 99 I HA 0.427 4.591 4.170 -0.010 0.000 0.286 99 I C -0.734 175.466 176.117 0.138 0.000 1.002 99 I CA -0.568 60.843 61.300 0.185 0.000 1.135 99 I CB 1.493 39.658 38.000 0.274 0.000 1.288 99 I HN 0.301 nan 8.210 nan 0.000 0.448 100 I N 4.605 125.239 120.570 0.108 0.000 2.392 100 I HA 0.330 4.494 4.170 -0.010 0.000 0.295 100 I C 0.189 176.380 176.117 0.123 0.000 0.985 100 I CA -0.268 61.101 61.300 0.115 0.000 1.221 100 I CB 1.660 39.675 38.000 0.026 0.000 1.366 100 I HN 0.450 nan 8.210 nan 0.000 0.467 101 S N 6.565 122.348 115.700 0.139 0.000 2.456 101 S HA 0.397 4.861 4.470 -0.010 0.000 0.316 101 S C -0.207 174.465 174.600 0.119 0.000 1.089 101 S CA -0.745 57.512 58.200 0.095 0.000 1.101 101 S CB 1.242 64.485 63.200 0.070 0.000 0.995 101 S HN 0.659 nan 8.310 nan 0.000 0.468 102 N N 3.210 121.946 118.700 0.060 0.000 2.238 102 N HA 0.524 5.258 4.740 -0.010 0.000 0.302 102 N C -1.538 173.956 175.510 -0.027 0.000 1.072 102 N CA -0.499 52.586 53.050 0.059 0.000 0.792 102 N CB 1.154 39.645 38.487 0.007 0.000 1.425 102 N HN 0.467 nan 8.380 nan 0.000 0.478 103 I N 2.657 123.225 120.570 -0.005 0.000 2.382 103 I HA 0.223 4.387 4.170 -0.010 0.000 0.286 103 I C -0.291 175.796 176.117 -0.051 0.000 1.002 103 I CA -0.746 60.528 61.300 -0.042 0.000 1.135 103 I CB 1.484 39.476 38.000 -0.014 0.000 1.288 103 I HN 0.451 nan 8.210 nan 0.000 0.448 104 N N 6.314 124.939 118.700 -0.125 0.000 2.362 104 N HA 0.460 5.194 4.740 -0.010 0.000 0.298 104 N C -1.585 173.898 175.510 -0.046 0.000 1.048 104 N CA -0.342 52.647 53.050 -0.101 0.000 0.858 104 N CB 2.480 40.787 38.487 -0.300 0.000 1.218 104 N HN 0.251 nan 8.380 nan 0.000 0.488 105 V N 3.841 123.758 119.914 0.006 0.000 2.325 105 V HA 0.122 4.236 4.120 -0.010 0.000 0.280 105 V C -0.074 176.038 176.094 0.031 0.000 1.016 105 V CA -0.891 61.415 62.300 0.010 0.000 0.818 105 V CB 0.887 32.717 31.823 0.012 0.000 1.019 105 V HN 0.788 nan 8.190 nan 0.000 0.434 106 D N 3.255 123.673 120.400 0.031 0.000 2.314 106 D HA 0.030 4.663 4.640 -0.010 0.000 0.252 106 D C 0.964 177.275 176.300 0.018 0.000 1.295 106 D CA -0.376 53.646 54.000 0.037 0.000 0.995 106 D CB 0.891 41.715 40.800 0.040 0.000 1.125 106 D HN 0.388 nan 8.370 nan 0.000 0.537 107 E N -0.980 119.224 120.200 0.007 0.000 2.204 107 E HA -0.119 4.225 4.350 -0.010 0.000 0.195 107 E C 1.486 178.089 176.600 0.004 0.000 0.990 107 E CA 0.944 57.346 56.400 0.003 0.000 0.821 107 E CB -0.035 29.661 29.700 -0.006 0.000 0.750 107 E HN 0.389 nan 8.360 nan 0.000 0.477 108 E N -0.712 119.491 120.200 0.005 0.000 2.481 108 E HA 0.034 4.378 4.350 -0.010 0.000 0.195 108 E C 1.120 177.723 176.600 0.005 0.000 1.047 108 E CA 0.702 57.104 56.400 0.005 0.000 0.867 108 E CB 0.485 30.188 29.700 0.005 0.000 0.858 108 E HN 0.353 nan 8.360 nan 0.000 0.513 109 G N 1.938 110.742 108.800 0.006 0.000 2.157 109 G HA2 -0.199 3.755 3.960 -0.010 0.000 0.248 109 G HA3 -0.199 3.755 3.960 -0.010 0.000 0.248 109 G C -0.227 174.674 174.900 0.002 0.000 0.979 109 G CA 0.093 45.196 45.100 0.004 0.000 0.650 109 G HN 0.159 nan 8.290 nan 0.000 0.529 110 D N 0.733 121.134 120.400 0.002 0.000 2.312 110 D HA 0.351 4.984 4.640 -0.010 0.000 0.252 110 D C 0.489 176.783 176.300 -0.010 0.000 1.150 110 D CA 0.179 54.178 54.000 -0.003 0.000 0.870 110 D CB 1.251 42.051 40.800 -0.000 0.000 1.153 110 D HN 0.369 nan 8.370 nan 0.000 0.457 111 K N 1.447 121.838 120.400 -0.016 0.000 2.258 111 K HA 0.296 4.610 4.320 -0.010 0.000 0.284 111 K C -0.861 175.714 176.600 -0.042 0.000 1.051 111 K CA -0.181 56.089 56.287 -0.027 0.000 0.923 111 K CB 0.609 33.095 32.500 -0.022 0.000 1.046 111 K HN 0.227 nan 8.250 nan 0.000 0.474 112 T N 4.779 119.291 114.554 -0.070 0.000 2.879 112 T HA 0.293 4.637 4.350 -0.010 0.000 0.290 112 T C -0.996 173.631 174.700 -0.122 0.000 0.993 112 T CA -0.656 61.387 62.100 -0.095 0.000 0.975 112 T CB 0.918 69.711 68.868 -0.125 0.000 0.981 112 T HN 0.545 nan 8.240 nan 0.000 0.439 113 I N 5.199 125.714 120.570 -0.093 0.000 2.353 113 I HA 0.698 4.862 4.170 -0.010 0.000 0.293 113 I C -0.434 175.626 176.117 -0.094 0.000 0.992 113 I CA -0.760 60.489 61.300 -0.085 0.000 1.268 113 I CB 0.559 38.526 38.000 -0.055 0.000 1.387 113 I HN 0.741 nan 8.210 nan 0.000 0.478 114 M N 5.401 124.942 119.600 -0.100 0.000 2.593 114 M HA 0.787 5.260 4.480 -0.010 0.000 0.290 114 M C -1.184 175.110 176.300 -0.010 0.000 1.244 114 M CA -0.519 54.737 55.300 -0.074 0.000 0.857 114 M CB 2.082 34.590 32.600 -0.155 0.000 1.738 114 M HN 0.566 nan 8.290 nan 0.000 0.461 115 T N -1.354 113.240 114.554 0.066 0.000 2.903 115 T HA 0.932 5.275 4.350 -0.010 0.000 0.299 115 T C -0.379 174.527 174.700 0.343 0.000 1.093 115 T CA -0.566 61.635 62.100 0.167 0.000 1.002 115 T CB 2.023 70.946 68.868 0.092 0.000 1.127 115 T HN 1.153 nan 8.240 nan 0.000 0.488 116 G N 0.718 109.719 108.800 0.336 0.000 2.746 116 G HA2 0.557 4.511 3.960 -0.010 0.000 0.297 116 G HA3 0.557 4.511 3.960 -0.010 0.000 0.297 116 G C -2.002 172.911 174.900 0.022 0.000 1.426 116 G CA -0.810 44.378 45.100 0.147 0.000 0.989 116 G HN 0.854 nan 8.290 nan 0.000 0.520 117 L N 2.292 123.331 121.223 -0.307 0.000 2.280 117 L HA 0.733 5.066 4.340 -0.010 0.000 0.287 117 L C -0.672 176.164 176.870 -0.057 0.000 1.023 117 L CA -0.703 54.014 54.840 -0.205 0.000 0.819 117 L CB 0.879 42.672 42.059 -0.444 0.000 1.212 117 L HN 0.399 nan 8.230 nan 0.000 0.420 118 L N 5.090 126.324 121.223 0.018 0.000 2.334 118 L HA 0.915 5.248 4.340 -0.010 0.000 0.276 118 L C 0.495 177.568 176.870 0.339 0.000 1.014 118 L CA -0.504 54.413 54.840 0.128 0.000 0.815 118 L CB 1.677 43.754 42.059 0.030 0.000 1.268 118 L HN 0.741 nan 8.230 nan 0.000 0.428 119 G N 0.705 109.761 108.800 0.426 0.000 3.022 119 G HA2 0.434 4.388 3.960 -0.010 0.000 0.284 119 G HA3 0.434 4.388 3.960 -0.010 0.000 0.284 119 G C -0.487 174.578 174.900 0.276 0.000 1.375 119 G CA -0.422 44.933 45.100 0.425 0.000 0.902 119 G HN 0.403 nan 8.290 nan 0.000 0.538 120 K N -0.148 120.294 120.400 0.070 0.000 2.520 120 K HA 0.467 4.781 4.320 -0.010 0.000 0.205 120 K C 1.054 177.632 176.600 -0.036 0.000 1.035 120 K CA 0.875 57.102 56.287 -0.101 0.000 1.188 120 K CB 0.053 32.461 32.500 -0.152 0.000 0.894 120 K HN 1.150 nan 8.250 nan 0.000 0.497 121 G N -1.252 107.565 108.800 0.029 0.000 2.846 121 G HA2 -0.296 3.658 3.960 -0.010 0.000 0.225 121 G HA3 -0.296 3.658 3.960 -0.010 0.000 0.225 121 G C 0.371 175.285 174.900 0.024 0.000 1.285 121 G CA -0.265 44.848 45.100 0.022 0.000 1.055 121 G HN 0.303 nan 8.290 nan 0.000 0.579 122 T N -0.437 114.122 114.554 0.009 0.000 2.274 122 T HA -0.218 4.126 4.350 -0.010 0.000 0.767 122 T C -0.041 174.672 174.700 0.021 0.000 1.005 122 T CA 2.443 64.549 62.100 0.010 0.000 4.044 122 T CB -1.195 67.681 68.868 0.015 0.000 2.315 122 T HN 1.570 nan 8.240 nan 0.000 0.394 123 D N 0.270 120.689 120.400 0.031 0.000 2.177 123 D HA 0.562 5.195 4.640 -0.010 0.000 0.247 123 D C -0.456 175.886 176.300 0.069 0.000 1.063 123 D CA -0.432 53.593 54.000 0.042 0.000 0.867 123 D CB 0.476 41.295 40.800 0.032 0.000 1.168 123 D HN 0.404 nan 8.370 nan 0.000 0.445 124 I N 3.228 123.851 120.570 0.088 0.000 2.396 124 I HA 0.142 4.306 4.170 -0.010 0.000 0.292 124 I C 0.146 176.320 176.117 0.096 0.000 0.999 124 I CA -0.420 60.951 61.300 0.119 0.000 1.310 124 I CB 1.358 39.467 38.000 0.182 0.000 1.404 124 I HN 0.294 nan 8.210 nan 0.000 0.496 125 E N 4.878 125.137 120.200 0.099 0.000 2.146 125 E HA 0.059 4.403 4.350 -0.010 0.000 0.282 125 E C 0.263 176.908 176.600 0.075 0.000 0.989 125 E CA -0.104 56.346 56.400 0.084 0.000 0.799 125 E CB 1.072 30.831 29.700 0.098 0.000 1.088 125 E HN 0.511 nan 8.360 nan 0.000 0.397 126 D N 2.963 123.395 120.400 0.054 0.000 2.271 126 D HA -0.237 4.397 4.640 -0.010 0.000 0.207 126 D C 1.702 178.018 176.300 0.027 0.000 0.983 126 D CA 1.418 55.438 54.000 0.032 0.000 0.878 126 D CB 0.298 41.112 40.800 0.023 0.000 0.920 126 D HN 0.489 nan 8.370 nan 0.000 0.479 127 Q N -0.260 119.568 119.800 0.046 0.000 2.124 127 Q HA -0.159 4.175 4.340 -0.010 0.000 0.202 127 Q C 1.093 177.114 176.000 0.035 0.000 0.977 127 Q CA 1.562 57.393 55.803 0.046 0.000 0.850 127 Q CB 0.126 28.910 28.738 0.078 0.000 0.901 127 Q HN 0.358 nan 8.270 nan 0.000 0.429 128 D N 0.240 120.686 120.400 0.077 0.000 2.194 128 D HA -0.109 4.525 4.640 -0.010 0.000 0.204 128 D C 1.883 178.202 176.300 0.031 0.000 0.964 128 D CA 0.401 54.449 54.000 0.080 0.000 0.846 128 D CB 0.032 40.956 40.800 0.208 0.000 0.962 128 D HN 0.233 nan 8.370 nan 0.000 0.490 129 L N 1.533 122.773 121.223 0.029 0.000 2.093 129 L HA -0.114 4.220 4.340 -0.010 0.000 0.208 129 L C 1.933 178.805 176.870 0.005 0.000 1.085 129 L CA 1.631 56.470 54.840 -0.001 0.000 0.755 129 L CB -0.264 41.747 42.059 -0.080 0.000 0.904 129 L HN -0.198 nan 8.230 nan 0.000 0.435 130 E N -0.196 119.985 120.200 -0.031 0.000 2.150 130 E HA -0.158 4.185 4.350 -0.010 0.000 0.193 130 E C 2.083 178.627 176.600 -0.093 0.000 0.985 130 E CA 0.705 57.071 56.400 -0.056 0.000 0.814 130 E CB -0.157 29.515 29.700 -0.048 0.000 0.752 130 E HN 0.454 nan 8.360 nan 0.000 0.466 131 K N 0.204 120.524 120.400 -0.133 0.000 2.155 131 K HA -0.056 4.258 4.320 -0.010 0.000 0.203 131 K C 2.027 178.522 176.600 -0.175 0.000 1.052 131 K CA 0.344 56.485 56.287 -0.244 0.000 0.948 131 K CB -0.410 31.755 32.500 -0.558 0.000 0.728 131 K HN 0.148 nan 8.250 nan 0.000 0.448 132 F N 2.612 122.442 119.950 -0.200 0.000 2.113 132 F HA -0.122 4.402 4.527 -0.005 0.000 0.297 132 F C 1.879 177.612 175.800 -0.111 0.000 1.103 132 F CA 1.486 59.409 58.000 -0.128 0.000 1.248 132 F CB -0.017 38.928 39.000 -0.091 0.000 0.999 132 F HN -0.151 nan 8.300 nan 0.000 0.475 133 K N 0.174 120.377 120.400 -0.329 0.000 2.097 133 K HA -0.218 4.095 4.320 -0.010 0.000 0.206 133 K C 2.159 178.573 176.600 -0.311 0.000 1.049 133 K CA 1.575 57.632 56.287 -0.385 0.000 0.933 133 K CB -0.408 31.992 32.500 -0.166 0.000 0.717 133 K HN 0.470 nan 8.250 nan 0.000 0.442 134 E N 1.011 121.076 120.200 -0.225 0.000 2.072 134 E HA -0.152 4.192 4.350 -0.010 0.000 0.191 134 E C 1.971 178.460 176.600 -0.184 0.000 0.985 134 E CA 0.975 57.273 56.400 -0.171 0.000 0.801 134 E CB 0.205 29.825 29.700 -0.135 0.000 0.750 134 E HN 0.020 nan 8.360 nan 0.000 0.452 135 V N 0.887 120.670 119.914 -0.218 0.000 2.307 135 V HA -0.237 3.877 4.120 -0.010 0.000 0.245 135 V C 2.448 178.407 176.094 -0.224 0.000 1.045 135 V CA 2.139 64.330 62.300 -0.181 0.000 1.024 135 V CB -0.840 30.900 31.823 -0.139 0.000 0.651 135 V HN 0.346 nan 8.190 nan 0.000 0.449 136 T N -0.501 113.819 114.554 -0.390 0.000 2.665 136 T HA -0.266 4.077 4.350 -0.010 0.000 0.268 136 T C 2.093 176.658 174.700 -0.225 0.000 1.035 136 T CA 1.850 63.721 62.100 -0.381 0.000 1.151 136 T CB -0.281 68.205 68.868 -0.636 0.000 0.862 136 T HN 0.326 nan 8.240 nan 0.000 0.438 137 R N 0.724 121.099 120.500 -0.207 0.000 2.073 137 R HA -0.101 4.233 4.340 -0.010 0.000 0.234 137 R C 2.401 178.639 176.300 -0.103 0.000 1.134 137 R CA 1.611 57.630 56.100 -0.135 0.000 0.952 137 R CB -0.172 30.055 30.300 -0.120 0.000 0.850 137 R HN 0.530 nan 8.270 nan 0.000 0.433 138 E N -0.070 120.068 120.200 -0.104 0.000 2.209 138 E HA -0.147 4.196 4.350 -0.010 0.000 0.196 138 E C 1.052 177.612 176.600 -0.067 0.000 0.993 138 E CA 0.753 57.107 56.400 -0.077 0.000 0.819 138 E CB -0.030 29.627 29.700 -0.072 0.000 0.745 138 E HN 0.312 nan 8.360 nan 0.000 0.477 139 N N -0.189 118.464 118.700 -0.079 0.000 2.370 139 N HA 0.003 4.737 4.740 -0.010 0.000 0.198 139 N C 0.711 176.186 175.510 -0.059 0.000 1.156 139 N CA 0.797 53.808 53.050 -0.064 0.000 0.839 139 N CB 1.058 39.505 38.487 -0.067 0.000 0.989 139 N HN 0.264 nan 8.380 nan 0.000 0.468 140 G N 1.008 109.772 108.800 -0.060 0.000 2.155 140 G HA2 -0.285 3.669 3.960 -0.010 0.000 0.257 140 G HA3 -0.285 3.669 3.960 -0.010 0.000 0.257 140 G C 0.130 175.000 174.900 -0.051 0.000 0.983 140 G CA -0.108 44.962 45.100 -0.050 0.000 0.676 140 G HN 0.374 nan 8.290 nan 0.000 0.528 141 I N 3.013 123.544 120.570 -0.066 0.000 2.352 141 I HA 0.261 4.425 4.170 -0.010 0.000 0.290 141 I C -1.270 174.809 176.117 -0.063 0.000 1.036 141 I CA -2.163 59.100 61.300 -0.061 0.000 1.336 141 I CB 1.116 39.072 38.000 -0.074 0.000 1.407 141 I HN -0.044 nan 8.210 nan 0.000 0.497 142 P HA -0.008 nan 4.420 nan 0.000 0.272 142 P C 0.410 177.693 177.300 -0.028 0.000 1.230 142 P CA -0.192 62.888 63.100 -0.033 0.000 0.788 142 P CB 1.126 32.815 31.700 -0.018 0.000 0.949 143 E N 1.895 122.079 120.200 -0.026 0.000 2.160 143 E HA -0.206 4.137 4.350 -0.010 0.000 0.195 143 E C 1.440 178.052 176.600 0.020 0.000 0.991 143 E CA 1.548 57.941 56.400 -0.012 0.000 0.810 143 E CB -0.076 29.616 29.700 -0.014 0.000 0.742 143 E HN 0.617 nan 8.360 nan 0.000 0.466 144 E N -0.449 119.762 120.200 0.019 0.000 2.409 144 E HA -0.108 4.236 4.350 -0.010 0.000 0.198 144 E C 0.983 177.609 176.600 0.043 0.000 1.024 144 E CA 0.618 57.037 56.400 0.032 0.000 0.861 144 E CB -0.472 29.242 29.700 0.022 0.000 0.788 144 E HN 0.255 nan 8.360 nan 0.000 0.521 145 N N 0.716 119.438 118.700 0.038 0.000 2.313 145 N HA 0.187 4.920 4.740 -0.010 0.000 0.207 145 N C -0.410 175.150 175.510 0.084 0.000 1.141 145 N CA -0.128 52.951 53.050 0.047 0.000 0.830 145 N CB 0.390 38.892 38.487 0.024 0.000 1.008 145 N HN 0.164 nan 8.380 nan 0.000 0.481 146 I N 1.192 121.830 120.570 0.114 0.000 2.377 146 I HA 0.242 4.406 4.170 -0.010 0.000 0.293 146 I C -0.375 175.865 176.117 0.206 0.000 0.987 146 I CA -0.696 60.726 61.300 0.203 0.000 1.185 146 I CB 2.000 40.152 38.000 0.252 0.000 1.341 146 I HN -0.247 nan 8.210 nan 0.000 0.455 147 V N 6.312 126.356 119.914 0.216 0.000 2.628 147 V HA 0.363 4.476 4.120 -0.010 0.000 0.306 147 V C -0.404 175.761 176.094 0.118 0.000 1.045 147 V CA -0.603 61.788 62.300 0.152 0.000 0.905 147 V CB 2.081 33.967 31.823 0.105 0.000 0.997 147 V HN 0.836 nan 8.190 nan 0.000 0.436 148 N N 5.830 124.546 118.700 0.026 0.000 2.415 148 N HA 0.233 4.966 4.740 -0.010 0.000 0.246 148 N C 0.851 176.250 175.510 -0.185 0.000 1.078 148 N CA -0.545 52.353 53.050 -0.254 0.000 0.942 148 N CB 0.708 39.101 38.487 -0.157 0.000 1.140 148 N HN 0.663 nan 8.380 nan 0.000 0.501 149 I N 4.115 124.547 120.570 -0.230 0.000 2.500 149 I HA -0.176 3.987 4.170 -0.010 0.000 0.252 149 I C 1.692 177.783 176.117 -0.044 0.000 1.142 149 I CA 0.814 62.107 61.300 -0.011 0.000 1.451 149 I CB -0.605 37.432 38.000 0.062 0.000 1.093 149 I HN 0.687 nan 8.210 nan 0.000 0.430 150 I N 0.715 121.178 120.570 -0.179 0.000 2.335 150 I HA -0.255 3.909 4.170 -0.010 0.000 0.251 150 I C 2.128 178.163 176.117 -0.137 0.000 1.129 150 I CA 1.360 62.569 61.300 -0.151 0.000 1.402 150 I CB -0.605 37.299 38.000 -0.160 0.000 1.069 150 I HN 0.222 nan 8.210 nan 0.000 0.424 151 E N 0.932 121.061 120.200 -0.120 0.000 2.274 151 E HA -0.087 4.256 4.350 -0.010 0.000 0.194 151 E C 1.977 178.530 176.600 -0.079 0.000 0.996 151 E CA 0.577 56.927 56.400 -0.083 0.000 0.840 151 E CB 0.041 29.708 29.700 -0.054 0.000 0.772 151 E HN 0.519 nan 8.360 nan 0.000 0.491 152 R N 0.474 120.934 120.500 -0.068 0.000 2.334 152 R HA 0.051 4.385 4.340 -0.010 0.000 0.212 152 R C 0.180 176.297 176.300 -0.305 0.000 0.897 152 R CA -0.020 56.053 56.100 -0.045 0.000 1.056 152 R CB 0.379 30.759 30.300 0.133 0.000 1.046 152 R HN -0.064 nan 8.270 nan 0.000 0.513 153 D N 2.069 122.183 120.400 -0.476 0.000 2.453 153 D HA -0.012 4.621 4.640 -0.010 0.000 0.223 153 D C -0.389 175.584 176.300 -0.545 0.000 1.183 153 D CA -0.142 53.313 54.000 -0.908 0.000 0.933 153 D CB 0.606 41.031 40.800 -0.625 0.000 1.038 153 D HN 0.203 nan 8.370 nan 0.000 0.513 154 D N 0.641 120.736 120.400 -0.508 0.000 2.462 154 D HA 0.080 4.713 4.640 -0.010 0.000 0.221 154 D C 0.108 176.216 176.300 -0.320 0.000 1.173 154 D CA -0.410 53.405 54.000 -0.309 0.000 0.831 154 D CB -0.600 40.083 40.800 -0.196 0.000 1.001 154 D HN 0.077 nan 8.370 nan 0.000 0.499 155 c N 1.357 119.688 118.600 -0.449 0.000 2.604 155 c HA 0.414 4.977 4.570 -0.010 0.000 0.396 155 c C -1.815 171.936 174.090 -0.564 0.000 1.282 155 c CA -1.105 54.924 56.329 -0.500 0.000 2.292 155 c CB 0.362 42.561 42.510 -0.518 0.000 2.633 155 c HN 0.258 nan 8.230 nan 0.000 0.620 156 P HA 0.180 nan 4.420 nan 0.000 0.265 156 P C -0.256 176.819 177.300 -0.374 0.000 1.187 156 P CA 0.458 63.278 63.100 -0.467 0.000 0.766 156 P CB 0.360 31.830 31.700 -0.383 0.000 0.820 157 A N 0.000 122.723 122.820 -0.162 0.000 2.254 157 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 157 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 157 A CB 0.000 18.971 19.000 -0.048 0.000 0.831 157 A HN 0.000 nan 8.150 nan 0.000 0.486