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 3fl9_1_H DATA FIRST_RESID 1 DATA SEQUENCE MIVSFMVAMD ENRVIGKDNN LPWRLPSELQ YVKKTTMGHP LIMGRKNYEA DATA SEQUENCE IGRPLPGRRN IIVTRNEGYH VEGCEVAHSV EEVFELCKNE EEIFIFGGAQ DATA SEQUENCE IYDLFLPYVD KLYITKIHHA FEGDTFFPEM DXXNWKEVFV EKGLTDEKNP DATA SEQUENCE YTYYYHVYEK QQLVPR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.023 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.017 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 I N 5.395 125.954 120.570 -0.018 0.000 2.294 2 I HA 0.222 4.392 4.170 0.000 0.000 0.295 2 I C -0.036 176.068 176.117 -0.020 0.000 1.098 2 I CA -0.743 60.544 61.300 -0.021 0.000 1.277 2 I CB 0.909 38.882 38.000 -0.045 0.000 1.434 2 I HN 0.388 nan 8.210 nan 0.000 0.498 3 V N 6.046 125.997 119.914 0.063 0.000 2.403 3 V HA 0.044 4.164 4.120 0.000 0.000 0.265 3 V C 0.618 176.822 176.094 0.184 0.000 1.034 3 V CA 0.378 62.779 62.300 0.169 0.000 1.036 3 V CB 0.215 32.230 31.823 0.319 0.000 1.032 3 V HN 0.687 nan 8.190 nan 0.000 0.478 4 S N 5.041 120.799 115.700 0.098 0.000 2.501 4 S HA 0.697 5.167 4.470 0.000 0.000 0.301 4 S C -0.657 174.257 174.600 0.523 0.000 1.096 4 S CA -0.394 57.916 58.200 0.183 0.000 1.063 4 S CB 1.073 64.138 63.200 -0.225 0.000 1.042 4 S HN 0.434 nan 8.310 nan 0.000 0.494 5 F N 2.673 122.831 119.950 0.347 0.000 2.408 5 F HA 0.540 5.068 4.527 0.000 0.000 0.344 5 F C 0.183 176.293 175.800 0.517 0.000 1.112 5 F CA -1.250 56.995 58.000 0.408 0.000 1.096 5 F CB 1.439 40.612 39.000 0.289 0.000 1.129 5 F HN 0.362 nan 8.300 nan 0.000 0.486 6 M N 6.416 126.376 119.600 0.599 0.000 2.065 6 M HA 0.444 4.925 4.480 0.000 0.000 0.332 6 M C -1.902 174.559 176.300 0.267 0.000 0.988 6 M CA -0.611 54.986 55.300 0.495 0.000 0.944 6 M CB 0.805 33.729 32.600 0.539 0.000 1.357 6 M HN 0.231 nan 8.290 nan 0.000 0.388 7 V N 4.346 124.360 119.914 0.167 0.000 2.448 7 V HA 0.949 5.070 4.120 0.000 0.000 0.295 7 V C -0.704 175.413 176.094 0.039 0.000 1.025 7 V CA -0.381 61.921 62.300 0.003 0.000 0.859 7 V CB 1.445 32.972 31.823 -0.492 0.000 0.988 7 V HN 0.907 nan 8.190 nan 0.000 0.431 8 A N 7.982 130.874 122.820 0.119 0.000 2.269 8 A HA 0.735 5.056 4.320 0.000 0.000 0.302 8 A C -0.205 177.556 177.584 0.295 0.000 1.266 8 A CA -0.410 51.774 52.037 0.246 0.000 0.894 8 A CB 0.573 19.822 19.000 0.415 0.000 1.147 8 A HN 1.045 nan 8.150 nan 0.000 0.537 9 M N 1.301 120.953 119.600 0.085 0.000 2.532 9 M HA 0.536 5.016 4.480 0.000 0.000 0.257 9 M C -0.707 175.531 176.300 -0.105 0.000 0.941 9 M CA -0.436 54.890 55.300 0.045 0.000 1.206 9 M CB 1.624 34.178 32.600 -0.075 0.000 1.472 9 M HN 0.766 nan 8.290 nan 0.000 0.665 10 D N -1.421 118.962 120.400 -0.028 0.000 2.744 10 D HA 0.162 4.803 4.640 0.000 0.000 0.304 10 D C -0.777 175.519 176.300 -0.008 0.000 1.179 10 D CA -0.168 53.802 54.000 -0.049 0.000 1.024 10 D CB 1.109 41.955 40.800 0.076 0.000 1.453 10 D HN 0.607 nan 8.370 nan 0.000 0.529 11 E N -0.622 119.561 120.200 -0.028 0.000 2.479 11 E HA 0.118 4.468 4.350 0.000 0.000 0.193 11 E C -0.055 176.551 176.600 0.009 0.000 1.049 11 E CA 0.357 56.740 56.400 -0.028 0.000 0.870 11 E CB -0.109 29.541 29.700 -0.083 0.000 0.944 11 E HN 0.275 nan 8.360 nan 0.000 0.492 12 N N 0.388 119.132 118.700 0.074 0.000 2.143 12 N HA 0.239 4.979 4.740 0.000 0.000 0.222 12 N C -0.452 175.250 175.510 0.319 0.000 1.264 12 N CA -0.331 52.828 53.050 0.182 0.000 0.897 12 N CB 0.645 39.270 38.487 0.231 0.000 1.092 12 N HN -0.017 nan 8.380 nan 0.000 0.516 13 R N -0.603 120.031 120.500 0.223 0.000 3.854 13 R HA -0.114 4.226 4.340 0.000 0.000 0.430 13 R C -0.692 175.734 176.300 0.210 0.000 1.068 13 R CA 0.132 56.400 56.100 0.280 0.000 1.104 13 R CB -2.138 28.398 30.300 0.394 0.000 1.729 13 R HN -0.024 nan 8.270 nan 0.000 0.533 14 V N 2.872 122.778 119.914 -0.014 0.000 2.617 14 V HA -0.038 4.082 4.120 0.000 0.000 0.304 14 V C 1.599 177.759 176.094 0.109 0.000 1.040 14 V CA 1.511 63.616 62.300 -0.325 0.000 1.149 14 V CB 0.549 32.289 31.823 -0.139 0.000 0.914 14 V HN 0.371 nan 8.190 nan 0.000 0.487 15 I N 1.895 122.468 120.570 0.005 0.000 3.658 15 I HA 0.778 4.948 4.170 0.000 0.000 0.328 15 I C 0.371 176.421 176.117 -0.112 0.000 1.567 15 I CA 0.041 61.414 61.300 0.122 0.000 1.078 15 I CB 0.489 38.627 38.000 0.229 0.000 1.267 15 I HN 0.764 nan 8.210 nan 0.000 0.495 16 G N 1.077 109.742 108.800 -0.225 0.000 2.359 16 G HA2 0.072 4.032 3.960 0.000 0.000 0.314 16 G HA3 0.072 4.032 3.960 0.000 0.000 0.314 16 G C -1.393 173.392 174.900 -0.191 0.000 1.364 16 G CA -0.260 44.669 45.100 -0.286 0.000 0.978 16 G HN 0.309 nan 8.290 nan 0.000 0.615 17 K N -1.218 119.087 120.400 -0.159 0.000 3.690 17 K HA 0.393 4.713 4.320 0.000 0.000 0.291 17 K C 1.932 178.502 176.600 -0.051 0.000 0.984 17 K CA 0.648 56.887 56.287 -0.079 0.000 1.581 17 K CB 0.130 32.590 32.500 -0.067 0.000 3.336 17 K HN 0.442 nan 8.250 nan 0.000 0.998 18 D N -0.003 120.372 120.400 -0.042 0.000 2.239 18 D HA -0.203 4.437 4.640 0.000 0.000 0.202 18 D C 0.573 176.848 176.300 -0.042 0.000 0.993 18 D CA 1.738 55.720 54.000 -0.030 0.000 0.874 18 D CB -0.062 40.721 40.800 -0.029 0.000 0.922 18 D HN 0.364 nan 8.370 nan 0.000 0.464 19 N N -2.033 116.623 118.700 -0.073 0.000 2.458 19 N HA -0.006 4.734 4.740 0.000 0.000 0.329 19 N C -0.999 174.433 175.510 -0.130 0.000 0.778 19 N CA -0.193 52.808 53.050 -0.082 0.000 0.837 19 N CB -0.128 38.319 38.487 -0.067 0.000 2.427 19 N HN 0.078 nan 8.380 nan 0.000 1.134 20 N N -0.026 118.577 118.700 -0.162 0.000 2.483 20 N HA 0.523 5.263 4.740 0.000 0.000 0.285 20 N C -1.045 174.254 175.510 -0.352 0.000 1.210 20 N CA -0.578 52.335 53.050 -0.228 0.000 0.931 20 N CB 1.349 39.719 38.487 -0.195 0.000 1.220 20 N HN -0.117 nan 8.380 nan 0.000 0.542 21 L N 2.084 123.011 121.223 -0.493 0.000 2.513 21 L HA 0.163 4.503 4.340 0.000 0.000 0.272 21 L C -1.422 174.954 176.870 -0.823 0.000 1.187 21 L CA -0.741 53.566 54.840 -0.889 0.000 0.895 21 L CB 0.107 41.523 42.059 -1.072 0.000 1.147 21 L HN 0.587 nan 8.230 nan 0.000 0.483 22 P HA -0.049 nan 4.420 nan 0.000 0.234 22 P C -1.020 175.879 177.300 -0.668 0.000 1.167 22 P CA 0.525 63.287 63.100 -0.564 0.000 0.763 22 P CB 0.020 31.549 31.700 -0.284 0.000 0.835 23 W N -1.538 119.342 121.300 -0.699 0.000 2.992 23 W HA 0.669 5.329 4.660 0.000 0.000 0.342 23 W C -0.564 175.793 176.519 -0.271 0.000 1.176 23 W CA -1.365 55.618 57.345 -0.604 0.000 1.118 23 W CB 1.020 29.989 29.460 -0.818 0.000 1.457 23 W HN -0.506 nan 8.180 nan 0.000 0.573 24 R N 2.061 122.627 120.500 0.111 0.000 2.545 24 R HA 0.490 4.831 4.340 0.000 0.000 0.289 24 R C -1.911 174.445 176.300 0.094 0.000 1.327 24 R CA -0.482 55.639 56.100 0.035 0.000 1.040 24 R CB 0.339 30.640 30.300 0.002 0.000 1.176 24 R HN 0.790 nan 8.270 nan 0.000 0.518 25 L N 6.400 127.681 121.223 0.097 0.000 2.462 25 L HA 0.408 4.748 4.340 0.000 0.000 0.255 25 L C -1.929 174.989 176.870 0.080 0.000 1.076 25 L CA -1.889 52.988 54.840 0.063 0.000 0.920 25 L CB 2.113 44.121 42.059 -0.085 0.000 1.214 25 L HN 0.372 nan 8.230 nan 0.000 0.472 26 P HA -0.181 nan 4.420 nan 0.000 0.217 26 P C 1.702 179.076 177.300 0.122 0.000 1.148 26 P CA 1.075 64.222 63.100 0.079 0.000 0.828 26 P CB 0.430 32.166 31.700 0.060 0.000 0.783 27 S N -1.007 114.792 115.700 0.166 0.000 2.402 27 S HA -0.163 4.307 4.470 0.000 0.000 0.229 27 S C 2.009 176.805 174.600 0.328 0.000 1.021 27 S CA 0.965 59.304 58.200 0.231 0.000 0.974 27 S CB -0.717 62.644 63.200 0.268 0.000 0.800 27 S HN 0.042 nan 8.310 nan 0.000 0.484 28 E N 1.006 121.410 120.200 0.341 0.000 2.072 28 E HA -0.024 4.326 4.350 0.000 0.000 0.190 28 E C 1.860 178.647 176.600 0.312 0.000 0.982 28 E CA 0.818 57.475 56.400 0.427 0.000 0.803 28 E CB -0.240 29.625 29.700 0.276 0.000 0.755 28 E HN 0.550 nan 8.360 nan 0.000 0.453 29 L N 0.160 121.503 121.223 0.200 0.000 2.551 29 L HA -0.102 4.238 4.340 0.000 0.000 0.228 29 L C 2.590 179.528 176.870 0.113 0.000 1.153 29 L CA 1.031 55.955 54.840 0.139 0.000 0.851 29 L CB -0.360 41.750 42.059 0.085 0.000 0.959 29 L HN 0.127 nan 8.230 nan 0.000 0.451 30 Q N -0.886 118.994 119.800 0.134 0.000 2.352 30 Q HA -0.090 4.250 4.340 0.000 0.000 0.212 30 Q C 1.702 177.750 176.000 0.081 0.000 0.888 30 Q CA 0.233 56.089 55.803 0.087 0.000 0.934 30 Q CB -0.451 28.340 28.738 0.088 0.000 1.093 30 Q HN 0.643 nan 8.270 nan 0.000 0.523 31 Y N -0.231 120.054 120.300 -0.025 0.000 2.269 31 Y HA 0.026 4.576 4.550 0.000 0.000 0.294 31 Y C 2.063 177.879 175.900 -0.141 0.000 1.120 31 Y CA 1.448 59.461 58.100 -0.145 0.000 1.159 31 Y CB 0.204 38.425 38.460 -0.398 0.000 1.024 31 Y HN 0.060 nan 8.280 nan 0.000 0.532 32 V N 1.780 121.703 119.914 0.015 0.000 2.287 32 V HA -0.348 3.772 4.120 0.000 0.000 0.248 32 V C 2.443 178.438 176.094 -0.165 0.000 1.053 32 V CA 2.464 64.728 62.300 -0.061 0.000 1.027 32 V CB -0.866 31.042 31.823 0.142 0.000 0.646 32 V HN 0.426 nan 8.190 nan 0.000 0.447 33 K N 1.158 121.510 120.400 -0.081 0.000 2.009 33 K HA -0.273 4.047 4.320 0.000 0.000 0.210 33 K C 2.256 178.748 176.600 -0.179 0.000 1.049 33 K CA 2.232 58.456 56.287 -0.104 0.000 0.929 33 K CB -0.296 32.178 32.500 -0.044 0.000 0.714 33 K HN 0.642 nan 8.250 nan 0.000 0.440 34 K N -0.266 120.021 120.400 -0.188 0.000 1.991 34 K HA -0.120 4.200 4.320 0.000 0.000 0.212 34 K C 1.961 178.393 176.600 -0.280 0.000 1.049 34 K CA 2.073 58.240 56.287 -0.199 0.000 0.932 34 K CB -0.877 31.523 32.500 -0.167 0.000 0.717 34 K HN 0.004 nan 8.250 nan 0.000 0.441 35 T N 0.226 114.509 114.554 -0.451 0.000 2.699 35 T HA -0.161 4.189 4.350 0.000 0.000 0.268 35 T C 1.832 176.211 174.700 -0.535 0.000 1.036 35 T CA 2.118 63.911 62.100 -0.511 0.000 1.147 35 T CB -0.430 67.964 68.868 -0.790 0.000 0.862 35 T HN 0.516 nan 8.240 nan 0.000 0.446 36 T N 0.760 114.921 114.554 -0.655 0.000 3.163 36 T HA 0.308 4.658 4.350 0.000 0.000 0.252 36 T C 0.342 174.822 174.700 -0.366 0.000 1.056 36 T CA -0.398 61.188 62.100 -0.857 0.000 0.947 36 T CB -0.430 67.841 68.868 -0.994 0.000 1.016 36 T HN 0.081 nan 8.240 nan 0.000 0.554 37 M N 1.520 120.976 119.600 -0.240 0.000 2.307 37 M HA 0.427 4.907 4.480 0.000 0.000 0.346 37 M C 1.245 177.422 176.300 -0.204 0.000 1.552 37 M CA 0.374 55.566 55.300 -0.181 0.000 1.116 37 M CB -0.677 31.835 32.600 -0.146 0.000 1.889 37 M HN 0.262 nan 8.290 nan 0.000 0.460 38 G N 2.948 111.618 108.800 -0.216 0.000 2.176 38 G HA2 -0.183 3.777 3.960 0.000 0.000 0.232 38 G HA3 -0.183 3.777 3.960 0.000 0.000 0.232 38 G C -0.029 174.654 174.900 -0.362 0.000 0.986 38 G CA -0.014 44.914 45.100 -0.286 0.000 0.643 38 G HN 0.819 nan 8.290 nan 0.000 0.522 39 H N 0.662 119.703 119.070 -0.048 0.000 2.529 39 H HA 0.430 4.986 4.556 0.000 0.000 0.348 39 H C -2.516 172.813 175.328 0.001 0.000 1.152 39 H CA -1.912 54.166 56.048 0.050 0.000 1.202 39 H CB 1.798 31.721 29.762 0.268 0.000 1.562 39 H HN 0.033 nan 8.280 nan 0.000 0.515 40 P HA -0.026 nan 4.420 nan 0.000 0.268 40 P C -0.503 176.811 177.300 0.024 0.000 1.204 40 P CA -0.200 62.934 63.100 0.056 0.000 0.768 40 P CB 0.488 32.229 31.700 0.070 0.000 0.842 41 L N 5.413 126.568 121.223 -0.113 0.000 2.264 41 L HA 0.275 4.616 4.340 0.000 0.000 0.287 41 L C -0.080 176.712 176.870 -0.130 0.000 1.039 41 L CA 0.038 54.728 54.840 -0.249 0.000 0.829 41 L CB 0.229 41.971 42.059 -0.529 0.000 1.211 41 L HN 0.244 nan 8.230 nan 0.000 0.427 42 I N 5.617 126.144 120.570 -0.073 0.000 2.304 42 I HA 0.459 4.629 4.170 0.000 0.000 0.291 42 I C 0.172 176.266 176.117 -0.038 0.000 1.018 42 I CA -0.191 61.050 61.300 -0.098 0.000 1.260 42 I CB 0.657 38.497 38.000 -0.268 0.000 1.390 42 I HN 0.664 nan 8.210 nan 0.000 0.475 43 M N 4.137 123.737 119.600 -0.001 0.000 2.575 43 M HA 0.800 5.280 4.480 0.000 0.000 0.284 43 M C -0.324 175.986 176.300 0.016 0.000 1.253 43 M CA -0.675 54.651 55.300 0.044 0.000 0.861 43 M CB 2.306 35.009 32.600 0.173 0.000 1.733 43 M HN 0.405 nan 8.290 nan 0.000 0.462 44 G N 0.913 109.709 108.800 -0.006 0.000 2.537 44 G HA2 0.336 4.296 3.960 0.000 0.000 0.273 44 G HA3 0.336 4.296 3.960 0.000 0.000 0.273 44 G C 0.275 175.174 174.900 -0.002 0.000 1.189 44 G CA -0.587 44.500 45.100 -0.022 0.000 0.881 44 G HN 1.030 nan 8.290 nan 0.000 0.535 45 R N 0.321 120.774 120.500 -0.079 0.000 2.080 45 R HA -0.097 4.244 4.340 0.000 0.000 0.236 45 R C 2.252 178.568 176.300 0.027 0.000 1.137 45 R CA 1.758 57.801 56.100 -0.095 0.000 0.943 45 R CB -0.289 29.773 30.300 -0.397 0.000 0.846 45 R HN 0.556 nan 8.270 nan 0.000 0.431 46 K N 0.191 120.578 120.400 -0.022 0.000 2.152 46 K HA -0.156 4.164 4.320 0.000 0.000 0.206 46 K C 2.005 178.604 176.600 -0.001 0.000 1.048 46 K CA 1.410 57.693 56.287 -0.008 0.000 0.933 46 K CB -0.239 32.246 32.500 -0.025 0.000 0.721 46 K HN 0.363 nan 8.250 nan 0.000 0.447 47 N N 0.241 118.946 118.700 0.009 0.000 2.171 47 N HA -0.191 4.549 4.740 0.000 0.000 0.184 47 N C 1.844 177.392 175.510 0.064 0.000 1.021 47 N CA 1.014 54.069 53.050 0.009 0.000 0.854 47 N CB -0.053 38.431 38.487 -0.005 0.000 0.994 47 N HN 0.206 nan 8.380 nan 0.000 0.426 48 Y N 1.711 122.017 120.300 0.011 0.000 2.352 48 Y HA -0.023 4.527 4.550 0.000 0.000 0.292 48 Y C 1.901 177.824 175.900 0.038 0.000 1.136 48 Y CA 1.446 59.572 58.100 0.044 0.000 1.227 48 Y CB -0.085 38.414 38.460 0.065 0.000 0.991 48 Y HN 0.145 nan 8.280 nan 0.000 0.545 49 E N -0.243 119.931 120.200 -0.044 0.000 2.285 49 E HA -0.057 4.293 4.350 0.000 0.000 0.194 49 E C 2.268 178.786 176.600 -0.136 0.000 0.997 49 E CA 0.560 56.892 56.400 -0.113 0.000 0.845 49 E CB -0.097 29.612 29.700 0.016 0.000 0.782 49 E HN 0.573 nan 8.360 nan 0.000 0.491 50 A N 1.239 123.995 122.820 -0.108 0.000 1.872 50 A HA -0.132 4.188 4.320 0.000 0.000 0.214 50 A C 2.114 179.614 177.584 -0.140 0.000 1.187 50 A CA 0.963 52.931 52.037 -0.115 0.000 0.614 50 A CB -0.396 18.541 19.000 -0.106 0.000 0.826 50 A HN 0.087 nan 8.150 nan 0.000 0.442 51 I N -1.141 119.342 120.570 -0.144 0.000 2.394 51 I HA 0.020 4.190 4.170 0.000 0.000 0.251 51 I C 2.151 178.146 176.117 -0.204 0.000 1.136 51 I CA 1.370 62.589 61.300 -0.135 0.000 1.425 51 I CB -0.234 37.734 38.000 -0.052 0.000 1.079 51 I HN 0.549 nan 8.210 nan 0.000 0.425 52 G N 0.865 109.458 108.800 -0.346 0.000 3.586 52 G HA2 -0.286 3.674 3.960 0.000 0.000 0.212 52 G HA3 -0.286 3.674 3.960 0.000 0.000 0.212 52 G C 0.571 175.203 174.900 -0.446 0.000 1.411 52 G CA 0.158 45.056 45.100 -0.337 0.000 0.898 52 G HN 0.491 nan 8.290 nan 0.000 0.575 53 R N 0.678 121.001 120.500 -0.294 0.000 2.854 53 R HA 0.679 5.019 4.340 0.000 0.000 0.271 53 R C -3.268 173.043 176.300 0.019 0.000 0.996 53 R CA -2.070 53.956 56.100 -0.122 0.000 0.961 53 R CB 1.341 31.613 30.300 -0.046 0.000 1.182 53 R HN 0.171 nan 8.270 nan 0.000 0.479 54 P HA 0.052 nan 4.420 nan 0.000 0.265 54 P C -0.681 176.670 177.300 0.085 0.000 1.222 54 P CA -0.043 63.191 63.100 0.223 0.000 0.767 54 P CB 0.390 32.183 31.700 0.155 0.000 0.801 55 L N 6.856 128.115 121.223 0.061 0.000 2.500 55 L HA 0.180 4.520 4.340 0.000 0.000 0.272 55 L C -1.863 174.989 176.870 -0.029 0.000 1.149 55 L CA -1.690 53.150 54.840 -0.000 0.000 0.897 55 L CB -0.213 41.827 42.059 -0.031 0.000 1.178 55 L HN 0.204 nan 8.230 nan 0.000 0.473 56 P HA 0.228 nan 4.420 nan 0.000 0.276 56 P C 0.759 178.026 177.300 -0.055 0.000 1.230 56 P CA 0.098 63.178 63.100 -0.034 0.000 0.776 56 P CB 1.406 33.092 31.700 -0.024 0.000 0.888 57 G N 2.274 111.038 108.800 -0.059 0.000 2.231 57 G HA2 -0.169 3.791 3.960 0.000 0.000 0.206 57 G HA3 -0.169 3.791 3.960 0.000 0.000 0.206 57 G C 0.009 174.855 174.900 -0.090 0.000 0.996 57 G CA -0.526 44.529 45.100 -0.075 0.000 0.645 57 G HN 0.574 nan 8.290 nan 0.000 0.498 58 R N -0.035 120.412 120.500 -0.089 0.000 2.621 58 R HA 0.571 4.911 4.340 0.000 0.000 0.284 58 R C -0.098 176.155 176.300 -0.077 0.000 0.998 58 R CA -1.008 55.033 56.100 -0.099 0.000 0.895 58 R CB 1.380 31.591 30.300 -0.148 0.000 1.195 58 R HN 0.147 nan 8.270 nan 0.000 0.450 59 R N 1.949 122.414 120.500 -0.058 0.000 2.513 59 R HA -0.018 4.322 4.340 0.000 0.000 0.333 59 R C -0.321 175.940 176.300 -0.065 0.000 0.925 59 R CA 0.376 56.448 56.100 -0.047 0.000 1.072 59 R CB 0.042 30.327 30.300 -0.025 0.000 0.914 59 R HN 0.438 nan 8.270 nan 0.000 0.408 60 N N 4.984 123.644 118.700 -0.067 0.000 2.555 60 N HA 0.092 4.832 4.740 0.000 0.000 0.244 60 N C -0.393 175.059 175.510 -0.096 0.000 1.114 60 N CA 0.142 53.142 53.050 -0.083 0.000 0.963 60 N CB 0.692 39.137 38.487 -0.071 0.000 1.276 60 N HN 0.361 nan 8.380 nan 0.000 0.510 61 I N 4.102 124.624 120.570 -0.081 0.000 2.291 61 I HA 0.297 4.467 4.170 0.000 0.000 0.290 61 I C 0.532 176.606 176.117 -0.072 0.000 1.050 61 I CA -0.417 60.838 61.300 -0.074 0.000 1.245 61 I CB 0.588 38.557 38.000 -0.052 0.000 1.405 61 I HN 0.156 nan 8.210 nan 0.000 0.478 62 I N 6.404 126.923 120.570 -0.086 0.000 2.577 62 I HA 0.355 4.526 4.170 0.000 0.000 0.300 62 I C -0.157 175.937 176.117 -0.039 0.000 0.990 62 I CA -0.852 60.410 61.300 -0.063 0.000 1.283 62 I CB 1.669 39.615 38.000 -0.089 0.000 1.411 62 I HN 0.169 nan 8.210 nan 0.000 0.515 63 V N 3.428 123.328 119.914 -0.024 0.000 2.448 63 V HA 0.628 4.748 4.120 0.000 0.000 0.295 63 V C -0.172 175.905 176.094 -0.028 0.000 1.025 63 V CA -0.356 61.945 62.300 0.001 0.000 0.859 63 V CB 1.540 33.402 31.823 0.066 0.000 0.988 63 V HN 0.853 nan 8.190 nan 0.000 0.431 64 T N 3.450 118.016 114.554 0.020 0.000 3.225 64 T HA 0.316 4.666 4.350 0.000 0.000 0.356 64 T C 0.570 175.297 174.700 0.045 0.000 1.460 64 T CA -0.571 61.509 62.100 -0.034 0.000 1.126 64 T CB 1.584 70.321 68.868 -0.219 0.000 1.321 64 T HN 0.660 nan 8.240 nan 0.000 0.478 65 R N 1.760 122.241 120.500 -0.031 0.000 2.148 65 R HA 0.014 4.354 4.340 0.000 0.000 0.227 65 R C 0.725 176.925 176.300 -0.167 0.000 1.103 65 R CA 0.446 56.510 56.100 -0.060 0.000 0.983 65 R CB -0.143 30.126 30.300 -0.052 0.000 0.874 65 R HN 0.443 nan 8.270 nan 0.000 0.451 66 N N 1.775 120.391 118.700 -0.140 0.000 2.418 66 N HA -0.098 4.642 4.740 0.000 0.000 0.277 66 N C 0.751 176.067 175.510 -0.322 0.000 1.317 66 N CA 0.713 53.678 53.050 -0.142 0.000 0.922 66 N CB 0.924 39.392 38.487 -0.031 0.000 1.194 66 N HN 0.340 nan 8.380 nan 0.000 0.485 67 E N 2.242 122.197 120.200 -0.408 0.000 2.347 67 E HA 0.003 4.353 4.350 0.000 0.000 0.196 67 E C 1.473 177.951 176.600 -0.204 0.000 1.008 67 E CA 1.032 57.082 56.400 -0.583 0.000 0.852 67 E CB -0.420 29.086 29.700 -0.325 0.000 0.783 67 E HN 0.655 nan 8.360 nan 0.000 0.505 68 G N -1.068 107.690 108.800 -0.070 0.000 3.337 68 G HA2 0.295 4.255 3.960 0.000 0.000 0.246 68 G HA3 0.295 4.255 3.960 0.000 0.000 0.246 68 G C 0.025 174.983 174.900 0.095 0.000 1.131 68 G CA -0.207 44.931 45.100 0.064 0.000 0.773 68 G HN 0.402 nan 8.290 nan 0.000 0.544 69 Y N 1.802 122.027 120.300 -0.125 0.000 2.393 69 Y HA 0.512 5.062 4.550 0.000 0.000 0.338 69 Y C -0.406 175.336 175.900 -0.263 0.000 1.029 69 Y CA -0.665 57.379 58.100 -0.094 0.000 1.239 69 Y CB 0.289 38.714 38.460 -0.060 0.000 1.170 69 Y HN 0.233 nan 8.280 nan 0.000 0.515 70 H N 3.329 122.102 119.070 -0.496 0.000 2.771 70 H HA 0.649 5.205 4.556 0.000 0.000 0.361 70 H C -1.461 173.546 175.328 -0.536 0.000 1.108 70 H CA -0.878 54.941 56.048 -0.382 0.000 1.201 70 H CB 2.111 31.769 29.762 -0.173 0.000 1.681 70 H HN 0.517 nan 8.280 nan 0.000 0.534 71 V N 2.391 122.138 119.914 -0.278 0.000 2.733 71 V HA 0.301 4.421 4.120 0.000 0.000 0.306 71 V C -0.723 175.317 176.094 -0.091 0.000 1.084 71 V CA -0.749 61.425 62.300 -0.209 0.000 0.905 71 V CB 1.834 33.507 31.823 -0.251 0.000 1.010 71 V HN 0.830 nan 8.190 nan 0.000 0.424 72 E N 4.129 124.309 120.200 -0.033 0.000 2.442 72 E HA 0.458 4.808 4.350 0.000 0.000 0.262 72 E C 1.228 177.826 176.600 -0.002 0.000 1.004 72 E CA 1.749 58.141 56.400 -0.013 0.000 0.928 72 E CB 0.832 30.531 29.700 -0.001 0.000 0.937 72 E HN 1.628 nan 8.360 nan 0.000 0.446 73 G N 2.382 111.177 108.800 -0.009 0.000 2.189 73 G HA2 -0.301 3.659 3.960 0.000 0.000 0.267 73 G HA3 -0.301 3.659 3.960 0.000 0.000 0.267 73 G C 0.137 175.021 174.900 -0.028 0.000 0.975 73 G CA 0.350 45.446 45.100 -0.007 0.000 0.644 73 G HN 0.593 nan 8.290 nan 0.000 0.537 74 C N 0.549 119.812 119.300 -0.062 0.000 2.614 74 C HA 0.704 5.164 4.460 0.000 0.000 0.320 74 C C 0.315 175.252 174.990 -0.087 0.000 1.200 74 C CA -1.056 57.892 59.018 -0.117 0.000 1.700 74 C CB 1.704 29.282 27.740 -0.270 0.000 2.275 74 C HN 0.529 nan 8.230 nan 0.000 0.492 75 E N 0.759 120.907 120.200 -0.086 0.000 2.242 75 E HA 0.579 4.929 4.350 0.000 0.000 0.275 75 E C -1.242 175.308 176.600 -0.084 0.000 1.002 75 E CA -0.456 55.904 56.400 -0.067 0.000 0.841 75 E CB 1.432 31.098 29.700 -0.056 0.000 1.109 75 E HN 0.409 nan 8.360 nan 0.000 0.394 76 V N 1.265 121.125 119.914 -0.090 0.000 2.487 76 V HA 0.661 4.781 4.120 0.000 0.000 0.298 76 V C -0.352 175.576 176.094 -0.277 0.000 1.028 76 V CA -0.747 61.487 62.300 -0.109 0.000 0.860 76 V CB 1.290 33.082 31.823 -0.052 0.000 0.991 76 V HN 0.796 nan 8.190 nan 0.000 0.427 77 A N 2.637 125.275 122.820 -0.303 0.000 2.413 77 A HA 0.841 5.161 4.320 0.000 0.000 0.307 77 A C -0.050 177.281 177.584 -0.423 0.000 1.087 77 A CA -0.520 51.243 52.037 -0.456 0.000 0.750 77 A CB 1.246 20.123 19.000 -0.204 0.000 1.296 77 A HN 0.922 nan 8.150 nan 0.000 0.423 78 H N 0.108 119.156 119.070 -0.036 0.000 3.170 78 H HA 0.298 4.855 4.556 0.000 0.000 0.264 78 H C -0.204 175.092 175.328 -0.054 0.000 1.113 78 H CA 0.308 56.330 56.048 -0.043 0.000 1.194 78 H CB 0.635 30.375 29.762 -0.037 0.000 1.553 78 H HN 0.415 nan 8.280 nan 0.000 0.538 79 S N 0.428 116.110 115.700 -0.030 0.000 2.536 79 S HA 0.255 4.725 4.470 0.000 0.000 0.298 79 S C 1.364 175.857 174.600 -0.178 0.000 1.083 79 S CA -0.582 57.569 58.200 -0.082 0.000 0.995 79 S CB 3.084 66.246 63.200 -0.063 0.000 1.058 79 S HN -0.105 nan 8.310 nan 0.000 0.488 80 V N 2.319 122.046 119.914 -0.310 0.000 2.490 80 V HA -0.170 3.951 4.120 0.000 0.000 0.250 80 V C 2.565 178.229 176.094 -0.716 0.000 1.061 80 V CA 2.189 64.103 62.300 -0.644 0.000 1.064 80 V CB -0.605 30.683 31.823 -0.891 0.000 0.670 80 V HN 0.993 nan 8.190 nan 0.000 0.461 81 E N 0.709 120.694 120.200 -0.358 0.000 2.106 81 E HA -0.255 4.095 4.350 0.000 0.000 0.192 81 E C 1.931 178.474 176.600 -0.095 0.000 0.984 81 E CA 1.568 57.871 56.400 -0.162 0.000 0.806 81 E CB -0.150 29.524 29.700 -0.044 0.000 0.750 81 E HN 0.747 nan 8.360 nan 0.000 0.458 82 E N 0.251 120.386 120.200 -0.109 0.000 2.347 82 E HA -0.072 4.278 4.350 0.000 0.000 0.196 82 E C 2.081 178.637 176.600 -0.073 0.000 1.008 82 E CA 0.568 56.922 56.400 -0.076 0.000 0.852 82 E CB 0.391 30.029 29.700 -0.103 0.000 0.783 82 E HN 0.141 nan 8.360 nan 0.000 0.505 83 V N 0.511 120.354 119.914 -0.119 0.000 2.346 83 V HA -0.175 3.945 4.120 0.000 0.000 0.244 83 V C 1.667 177.794 176.094 0.055 0.000 1.037 83 V CA 1.281 63.548 62.300 -0.055 0.000 1.029 83 V CB -0.327 31.495 31.823 -0.003 0.000 0.663 83 V HN 0.203 nan 8.190 nan 0.000 0.454 84 F N 0.939 120.924 119.950 0.059 0.000 2.269 84 F HA -0.096 4.432 4.527 0.000 0.000 0.301 84 F C 2.370 178.171 175.800 0.001 0.000 1.082 84 F CA 1.429 59.438 58.000 0.015 0.000 1.360 84 F CB -0.791 38.177 39.000 -0.053 0.000 1.041 84 F HN 0.303 nan 8.300 nan 0.000 0.512 85 E N 0.757 121.049 120.200 0.155 0.000 2.112 85 E HA -0.102 4.248 4.350 0.000 0.000 0.190 85 E C 2.001 178.637 176.600 0.060 0.000 0.979 85 E CA 1.126 57.577 56.400 0.085 0.000 0.814 85 E CB -0.499 29.228 29.700 0.044 0.000 0.762 85 E HN 0.405 nan 8.360 nan 0.000 0.460 86 L N -0.240 121.011 121.223 0.047 0.000 2.056 86 L HA -0.107 4.233 4.340 0.000 0.000 0.207 86 L C 1.875 178.777 176.870 0.053 0.000 1.078 86 L CA 1.099 55.958 54.840 0.032 0.000 0.749 86 L CB -0.224 41.839 42.059 0.007 0.000 0.901 86 L HN 0.257 nan 8.230 nan 0.000 0.433 87 C N -0.202 119.153 119.300 0.091 0.000 2.559 87 C HA 0.030 4.490 4.460 0.000 0.000 0.300 87 C C 2.359 177.409 174.990 0.100 0.000 1.288 87 C CA -0.694 58.386 59.018 0.104 0.000 1.699 87 C CB -1.370 26.457 27.740 0.146 0.000 1.819 87 C HN 0.426 nan 8.230 nan 0.000 0.600 88 K N 1.808 122.260 120.400 0.086 0.000 2.360 88 K HA -0.154 4.167 4.320 0.000 0.000 0.201 88 K C 0.693 177.317 176.600 0.041 0.000 1.046 88 K CA 1.472 57.796 56.287 0.061 0.000 0.940 88 K CB -0.090 32.442 32.500 0.052 0.000 0.748 88 K HN 0.440 nan 8.250 nan 0.000 0.465 89 N N 1.133 119.859 118.700 0.044 0.000 2.204 89 N HA 0.051 4.792 4.740 0.000 0.000 0.219 89 N C -0.850 174.688 175.510 0.046 0.000 1.151 89 N CA 0.066 53.138 53.050 0.036 0.000 0.867 89 N CB 0.724 39.228 38.487 0.028 0.000 1.043 89 N HN 0.191 nan 8.380 nan 0.000 0.516 90 E N 0.896 121.134 120.200 0.063 0.000 2.174 90 E HA 0.137 4.487 4.350 0.000 0.000 0.282 90 E C 0.595 177.247 176.600 0.085 0.000 0.992 90 E CA -0.194 56.259 56.400 0.089 0.000 0.803 90 E CB 1.528 31.296 29.700 0.113 0.000 1.090 90 E HN 0.044 nan 8.360 nan 0.000 0.396 91 E N 1.503 121.766 120.200 0.105 0.000 2.418 91 E HA -0.067 4.283 4.350 0.000 0.000 0.197 91 E C 0.241 176.880 176.600 0.064 0.000 1.026 91 E CA 0.671 57.122 56.400 0.084 0.000 0.862 91 E CB 0.421 30.181 29.700 0.100 0.000 0.799 91 E HN 0.575 nan 8.360 nan 0.000 0.518 92 E N -0.025 120.228 120.200 0.088 0.000 2.400 92 E HA 0.354 4.705 4.350 0.000 0.000 0.285 92 E C -1.253 175.342 176.600 -0.008 0.000 1.005 92 E CA -0.471 55.889 56.400 -0.066 0.000 0.816 92 E CB 1.246 30.767 29.700 -0.298 0.000 1.220 92 E HN 0.036 nan 8.360 nan 0.000 0.426 93 I N -0.825 119.678 120.570 -0.112 0.000 3.145 93 I HA 0.673 4.843 4.170 0.000 0.000 0.313 93 I C -1.436 174.567 176.117 -0.191 0.000 1.122 93 I CA -1.184 60.128 61.300 0.021 0.000 0.987 93 I CB 1.991 40.040 38.000 0.082 0.000 1.236 93 I HN 0.434 nan 8.210 nan 0.000 0.453 94 F N 3.757 123.715 119.950 0.013 0.000 2.496 94 F HA 0.465 4.992 4.527 0.000 0.000 0.341 94 F C -0.131 175.719 175.800 0.082 0.000 1.134 94 F CA -0.852 57.196 58.000 0.080 0.000 0.968 94 F CB 1.651 40.672 39.000 0.034 0.000 1.205 94 F HN 0.179 nan 8.300 nan 0.000 0.436 95 I N 4.390 125.080 120.570 0.199 0.000 2.578 95 I HA -0.109 4.061 4.170 0.000 0.000 0.286 95 I C 0.508 176.757 176.117 0.220 0.000 1.126 95 I CA 0.587 61.883 61.300 -0.006 0.000 1.380 95 I CB -0.473 37.401 38.000 -0.212 0.000 1.408 95 I HN 0.635 nan 8.210 nan 0.000 0.532 96 F N 4.813 124.719 119.950 -0.073 0.000 2.399 96 F HA 0.402 4.929 4.527 0.000 0.000 0.282 96 F C 1.328 177.072 175.800 -0.093 0.000 1.027 96 F CA 0.137 58.142 58.000 0.008 0.000 1.333 96 F CB 0.305 39.307 39.000 0.004 0.000 1.132 96 F HN 0.413 nan 8.300 nan 0.000 0.590 97 G N -1.284 107.428 108.800 -0.147 0.000 2.682 97 G HA2 0.488 4.448 3.960 0.000 0.000 0.300 97 G HA3 0.488 4.448 3.960 0.000 0.000 0.300 97 G C -0.881 173.803 174.900 -0.359 0.000 1.391 97 G CA -0.314 44.626 45.100 -0.267 0.000 0.990 97 G HN 0.682 nan 8.290 nan 0.000 0.501 98 G N -0.674 107.909 108.800 -0.360 0.000 3.448 98 G HA2 0.390 4.350 3.960 0.000 0.000 0.685 98 G HA3 0.390 4.350 3.960 0.000 0.000 0.685 98 G C 0.756 175.453 174.900 -0.337 0.000 1.151 98 G CA 0.287 45.233 45.100 -0.257 0.000 1.023 98 G HN 1.925 nan 8.290 nan 0.000 0.499 99 A N 1.543 124.338 122.820 -0.042 0.000 2.125 99 A HA 0.032 4.352 4.320 0.000 0.000 0.219 99 A C 2.192 179.845 177.584 0.116 0.000 1.156 99 A CA 2.232 54.370 52.037 0.167 0.000 0.671 99 A CB -0.080 19.042 19.000 0.203 0.000 0.794 99 A HN 0.696 nan 8.150 nan 0.000 0.459 100 Q N -0.866 118.955 119.800 0.035 0.000 2.391 100 Q HA 0.142 4.483 4.340 0.000 0.000 0.211 100 Q C 1.576 177.616 176.000 0.066 0.000 0.908 100 Q CA 0.349 56.183 55.803 0.053 0.000 0.920 100 Q CB -0.098 28.657 28.738 0.028 0.000 1.056 100 Q HN 0.606 nan 8.270 nan 0.000 0.523 101 I N -0.116 120.456 120.570 0.003 0.000 2.928 101 I HA -0.130 4.040 4.170 0.000 0.000 0.266 101 I C 1.538 177.785 176.117 0.217 0.000 1.234 101 I CA 0.805 62.160 61.300 0.092 0.000 1.483 101 I CB -0.919 37.047 38.000 -0.057 0.000 1.097 101 I HN 0.063 nan 8.210 nan 0.000 0.455 102 Y N 1.279 121.656 120.300 0.128 0.000 2.286 102 Y HA -0.086 4.464 4.550 0.000 0.000 0.293 102 Y C 2.407 178.527 175.900 0.367 0.000 1.124 102 Y CA 0.493 58.673 58.100 0.133 0.000 1.178 102 Y CB -0.609 37.849 38.460 -0.003 0.000 1.010 102 Y HN 0.182 nan 8.280 nan 0.000 0.536 103 D N -0.050 120.561 120.400 0.352 0.000 2.117 103 D HA -0.144 4.496 4.640 0.000 0.000 0.198 103 D C 2.362 178.794 176.300 0.220 0.000 0.982 103 D CA 0.975 55.115 54.000 0.233 0.000 0.828 103 D CB -0.369 40.507 40.800 0.126 0.000 0.967 103 D HN 0.264 nan 8.370 nan 0.000 0.464 104 L N -0.454 120.880 121.223 0.185 0.000 2.043 104 L HA -0.182 4.158 4.340 0.000 0.000 0.212 104 L C 1.871 178.750 176.870 0.014 0.000 1.075 104 L CA 1.133 55.981 54.840 0.014 0.000 0.752 104 L CB -0.267 41.705 42.059 -0.145 0.000 0.891 104 L HN 0.004 nan 8.230 nan 0.000 0.432 105 F N -2.103 118.089 119.950 0.403 0.000 2.695 105 F HA 0.038 4.565 4.527 0.000 0.000 0.303 105 F C 1.745 177.879 175.800 0.556 0.000 1.091 105 F CA -0.297 58.058 58.000 0.591 0.000 1.300 105 F CB 0.059 39.436 39.000 0.629 0.000 1.071 105 F HN -0.095 nan 8.300 nan 0.000 0.578 106 L N 1.751 123.298 121.223 0.539 0.000 2.081 106 L HA -0.125 4.215 4.340 0.000 0.000 0.212 106 L C -0.589 176.336 176.870 0.092 0.000 1.080 106 L CA 2.150 57.143 54.840 0.255 0.000 0.754 106 L CB -1.494 40.674 42.059 0.182 0.000 0.893 106 L HN -0.055 nan 8.230 nan 0.000 0.433 107 P HA -0.144 nan 4.420 nan 0.000 0.218 107 P C 0.511 177.605 177.300 -0.344 0.000 1.149 107 P CA 1.563 64.454 63.100 -0.347 0.000 0.817 107 P CB -0.049 31.174 31.700 -0.794 0.000 0.785 108 Y N -2.694 117.733 120.300 0.211 0.000 2.481 108 Y HA 0.238 4.788 4.550 0.000 0.000 0.247 108 Y C 1.000 177.005 175.900 0.175 0.000 1.151 108 Y CA -0.644 57.565 58.100 0.181 0.000 1.238 108 Y CB -0.323 38.291 38.460 0.257 0.000 1.179 108 Y HN -0.288 nan 8.280 nan 0.000 0.524 109 V N 2.139 122.218 119.914 0.275 0.000 2.599 109 V HA -0.062 4.058 4.120 0.000 0.000 0.300 109 V C 0.408 176.632 176.094 0.216 0.000 1.034 109 V CA 0.982 63.396 62.300 0.191 0.000 1.115 109 V CB 0.922 32.629 31.823 -0.194 0.000 0.934 109 V HN 0.351 nan 8.190 nan 0.000 0.485 110 D N 4.337 124.865 120.400 0.214 0.000 2.463 110 D HA 0.215 4.855 4.640 0.000 0.000 0.237 110 D C 0.512 176.950 176.300 0.230 0.000 1.013 110 D CA 0.515 54.592 54.000 0.128 0.000 0.910 110 D CB 0.662 41.506 40.800 0.074 0.000 1.080 110 D HN 0.523 nan 8.370 nan 0.000 0.498 111 K N 0.163 120.748 120.400 0.308 0.000 2.480 111 K HA 0.582 4.902 4.320 0.000 0.000 0.258 111 K C -1.568 175.179 176.600 0.244 0.000 0.990 111 K CA -0.603 55.860 56.287 0.293 0.000 0.857 111 K CB 2.147 34.686 32.500 0.066 0.000 1.384 111 K HN -0.173 nan 8.250 nan 0.000 0.446 112 L N 3.337 124.638 121.223 0.129 0.000 2.457 112 L HA 0.377 4.718 4.340 0.000 0.000 0.266 112 L C -1.458 175.489 176.870 0.130 0.000 0.979 112 L CA -0.766 54.161 54.840 0.145 0.000 0.857 112 L CB 1.121 43.171 42.059 -0.014 0.000 1.213 112 L HN 0.574 nan 8.230 nan 0.000 0.418 113 Y N 4.314 124.811 120.300 0.327 0.000 2.676 113 Y HA 0.444 4.994 4.550 0.000 0.000 0.338 113 Y C 0.255 176.327 175.900 0.287 0.000 1.057 113 Y CA -0.453 57.854 58.100 0.345 0.000 1.314 113 Y CB 0.141 38.847 38.460 0.410 0.000 1.164 113 Y HN 0.353 nan 8.280 nan 0.000 0.509 114 I N 2.888 123.674 120.570 0.359 0.000 2.339 114 I HA 0.294 4.464 4.170 0.000 0.000 0.290 114 I C -0.165 176.137 176.117 0.310 0.000 0.994 114 I CA -0.636 60.791 61.300 0.212 0.000 1.191 114 I CB 1.567 39.610 38.000 0.072 0.000 1.343 114 I HN 0.364 nan 8.210 nan 0.000 0.458 115 T N 5.958 120.663 114.554 0.252 0.000 2.743 115 T HA 0.296 4.646 4.350 0.000 0.000 0.293 115 T C -0.073 174.706 174.700 0.132 0.000 0.945 115 T CA -0.675 61.575 62.100 0.250 0.000 1.030 115 T CB 0.623 69.659 68.868 0.280 0.000 0.912 115 T HN 0.420 nan 8.240 nan 0.000 0.483 116 K N 3.269 123.775 120.400 0.177 0.000 2.347 116 K HA 0.382 4.702 4.320 0.000 0.000 0.262 116 K C -0.678 175.928 176.600 0.011 0.000 1.052 116 K CA -0.679 55.670 56.287 0.104 0.000 0.946 116 K CB 0.685 33.306 32.500 0.201 0.000 1.220 116 K HN 0.415 nan 8.250 nan 0.000 0.450 117 I N 3.515 123.999 120.570 -0.144 0.000 2.471 117 I HA -0.007 4.163 4.170 0.000 0.000 0.286 117 I C 0.817 176.929 176.117 -0.008 0.000 1.079 117 I CA -0.181 61.000 61.300 -0.198 0.000 1.398 117 I CB 0.397 38.065 38.000 -0.553 0.000 1.403 117 I HN 0.487 nan 8.210 nan 0.000 0.530 118 H N 5.221 124.274 119.070 -0.028 0.000 2.842 118 H HA 0.175 4.731 4.556 0.000 0.000 0.312 118 H C -0.004 175.266 175.328 -0.097 0.000 1.137 118 H CA 0.244 56.262 56.048 -0.051 0.000 1.176 118 H CB -0.845 28.921 29.762 0.007 0.000 1.361 118 H HN 0.446 nan 8.280 nan 0.000 0.557 119 H N -0.163 118.742 119.070 -0.275 0.000 2.797 119 H HA 0.651 5.207 4.556 0.000 0.000 0.362 119 H C -0.845 174.067 175.328 -0.693 0.000 1.183 119 H CA -0.909 54.786 56.048 -0.587 0.000 1.197 119 H CB 2.205 31.282 29.762 -1.141 0.000 1.835 119 H HN 0.162 nan 8.280 nan 0.000 0.567 120 A N 3.734 126.004 122.820 -0.917 0.000 2.316 120 A HA 0.446 4.766 4.320 0.000 0.000 0.324 120 A C -1.296 176.092 177.584 -0.326 0.000 1.375 120 A CA -0.510 51.240 52.037 -0.479 0.000 0.882 120 A CB -0.651 18.161 19.000 -0.313 0.000 1.152 120 A HN 0.416 nan 8.150 nan 0.000 0.512 121 F N 0.947 120.993 119.950 0.160 0.000 2.399 121 F HA 0.537 5.064 4.527 0.000 0.000 0.334 121 F C 1.172 177.043 175.800 0.119 0.000 1.097 121 F CA -0.158 57.955 58.000 0.188 0.000 1.076 121 F CB 1.304 40.439 39.000 0.225 0.000 1.162 121 F HN 0.662 nan 8.300 nan 0.000 0.495 122 E N 1.660 122.042 120.200 0.304 0.000 2.351 122 E HA 0.519 4.869 4.350 0.000 0.000 0.266 122 E C 0.081 176.770 176.600 0.147 0.000 1.031 122 E CA 0.195 56.713 56.400 0.196 0.000 0.911 122 E CB 0.407 30.200 29.700 0.155 0.000 0.986 122 E HN 0.955 nan 8.360 nan 0.000 0.446 123 G N 0.572 109.438 108.800 0.110 0.000 2.660 123 G HA2 0.499 4.459 3.960 0.000 0.000 0.290 123 G HA3 0.499 4.459 3.960 0.000 0.000 0.290 123 G C -0.121 174.841 174.900 0.103 0.000 1.432 123 G CA 0.151 45.258 45.100 0.012 0.000 0.807 123 G HN 0.527 nan 8.290 nan 0.000 0.485 124 D N -1.917 118.538 120.400 0.091 0.000 2.431 124 D HA 0.102 4.742 4.640 0.000 0.000 0.227 124 D C 1.364 177.856 176.300 0.321 0.000 1.030 124 D CA 0.908 55.053 54.000 0.242 0.000 0.897 124 D CB 0.053 40.938 40.800 0.142 0.000 1.058 124 D HN 0.584 nan 8.370 nan 0.000 0.500 125 T N -1.661 112.957 114.554 0.107 0.000 2.856 125 T HA 0.564 4.914 4.350 0.000 0.000 0.292 125 T C -0.509 174.209 174.700 0.030 0.000 0.980 125 T CA -0.637 61.546 62.100 0.139 0.000 1.091 125 T CB 0.723 69.618 68.868 0.044 0.000 0.936 125 T HN -0.034 nan 8.240 nan 0.000 0.503 126 F N 1.096 121.136 119.950 0.149 0.000 2.620 126 F HA 0.626 5.153 4.527 0.000 0.000 0.320 126 F C -0.534 175.426 175.800 0.267 0.000 1.069 126 F CA -1.819 56.300 58.000 0.199 0.000 0.953 126 F CB 1.868 40.955 39.000 0.144 0.000 1.322 126 F HN 0.705 nan 8.300 nan 0.000 0.479 127 F N 3.786 123.928 119.950 0.320 0.000 2.408 127 F HA 0.610 5.137 4.527 0.000 0.000 0.344 127 F C -2.341 173.570 175.800 0.185 0.000 1.112 127 F CA -2.757 55.380 58.000 0.228 0.000 1.096 127 F CB 0.909 39.981 39.000 0.120 0.000 1.129 127 F HN 0.160 nan 8.300 nan 0.000 0.486 128 P HA -0.018 nan 4.420 nan 0.000 0.264 128 P C -0.906 176.177 177.300 -0.361 0.000 1.183 128 P CA 0.345 63.196 63.100 -0.414 0.000 0.763 128 P CB 0.405 31.852 31.700 -0.421 0.000 0.807 129 E N 2.047 122.178 120.200 -0.115 0.000 2.392 129 E HA 0.227 4.577 4.350 0.000 0.000 0.259 129 E C 0.528 177.081 176.600 -0.079 0.000 1.108 129 E CA 0.095 56.468 56.400 -0.045 0.000 0.916 129 E CB 0.533 30.223 29.700 -0.016 0.000 0.989 129 E HN 0.415 nan 8.360 nan 0.000 0.432 130 M N 0.346 119.902 119.600 -0.072 0.000 2.233 130 M HA 0.228 4.708 4.480 0.000 0.000 0.297 130 M C -0.831 175.436 176.300 -0.055 0.000 2.148 130 M CA -0.456 54.784 55.300 -0.099 0.000 1.729 130 M CB 0.517 32.978 32.600 -0.232 0.000 1.997 130 M HN 0.308 nan 8.290 nan 0.000 0.904 135 W N 0.499 121.771 121.300 -0.046 0.000 3.688 135 W HA -0.208 4.452 4.660 0.000 0.000 0.320 135 W C -0.072 176.460 176.519 0.022 0.000 0.078 135 W CA 0.861 58.186 57.345 -0.034 0.000 0.452 135 W CB -1.047 28.352 29.460 -0.102 0.000 0.860 135 W HN 0.030 nan 8.180 nan 0.000 0.437 136 K N 0.794 121.452 120.400 0.429 0.000 2.721 136 K HA 0.145 4.465 4.320 0.000 0.000 0.285 136 K C -1.469 175.430 176.600 0.498 0.000 1.124 136 K CA -0.357 56.128 56.287 0.330 0.000 1.021 136 K CB 0.955 33.559 32.500 0.174 0.000 1.387 136 K HN 0.389 nan 8.250 nan 0.000 0.418 137 E N 2.925 123.384 120.200 0.432 0.000 2.277 137 E HA 0.356 4.706 4.350 0.000 0.000 0.274 137 E C -0.411 176.250 176.600 0.102 0.000 1.022 137 E CA -0.385 56.147 56.400 0.220 0.000 0.853 137 E CB 1.769 31.562 29.700 0.156 0.000 1.086 137 E HN 0.388 nan 8.360 nan 0.000 0.397 138 V N 4.972 124.906 119.914 0.033 0.000 3.408 138 V HA 0.396 4.516 4.120 0.000 0.000 0.263 138 V C -0.963 175.236 176.094 0.175 0.000 1.503 138 V CA 0.037 62.394 62.300 0.094 0.000 1.046 138 V CB 0.405 32.282 31.823 0.090 0.000 0.851 138 V HN 0.615 nan 8.190 nan 0.000 0.435 139 F N 0.249 120.168 119.950 -0.051 0.000 2.623 139 F HA 0.684 5.211 4.527 0.000 0.000 0.323 139 F C -1.700 174.083 175.800 -0.028 0.000 1.158 139 F CA -0.624 57.368 58.000 -0.013 0.000 1.030 139 F CB 1.792 40.807 39.000 0.025 0.000 1.280 139 F HN -0.124 nan 8.300 nan 0.000 0.474 140 V N 5.993 125.388 119.914 -0.865 0.000 2.709 140 V HA 0.718 4.838 4.120 0.000 0.000 0.308 140 V C -1.624 173.913 176.094 -0.929 0.000 1.062 140 V CA -0.105 61.749 62.300 -0.744 0.000 0.901 140 V CB 1.927 33.589 31.823 -0.269 0.000 1.003 140 V HN 0.908 nan 8.190 nan 0.000 0.425 141 E N 5.179 124.982 120.200 -0.662 0.000 2.311 141 E HA 0.317 4.667 4.350 0.000 0.000 0.281 141 E C -1.223 175.061 176.600 -0.525 0.000 0.905 141 E CA -0.751 55.377 56.400 -0.454 0.000 0.778 141 E CB 1.836 31.415 29.700 -0.202 0.000 1.240 141 E HN 0.780 nan 8.360 nan 0.000 0.410 142 K N 2.234 122.205 120.400 -0.716 0.000 2.469 142 K HA 0.200 4.520 4.320 0.000 0.000 0.274 142 K C 0.014 176.049 176.600 -0.942 0.000 0.983 142 K CA 0.521 56.081 56.287 -1.211 0.000 0.974 142 K CB 0.521 32.367 32.500 -1.090 0.000 0.913 142 K HN 0.559 nan 8.250 nan 0.000 0.493 143 G N 2.719 110.753 108.800 -1.277 0.000 2.400 143 G HA2 0.299 4.259 3.960 0.000 0.000 0.301 143 G HA3 0.299 4.259 3.960 0.000 0.000 0.301 143 G C -1.048 173.241 174.900 -1.019 0.000 1.154 143 G CA -0.797 43.476 45.100 -1.377 0.000 0.852 143 G HN 0.578 nan 8.290 nan 0.000 0.511 144 L N 1.790 122.718 121.223 -0.492 0.000 2.530 144 L HA 0.284 4.625 4.340 0.000 0.000 0.273 144 L C 0.595 177.400 176.870 -0.109 0.000 1.141 144 L CA 0.114 54.826 54.840 -0.213 0.000 0.905 144 L CB -0.046 41.999 42.059 -0.023 0.000 1.202 144 L HN 0.328 nan 8.230 nan 0.000 0.473 145 T N 5.128 119.610 114.554 -0.122 0.000 2.728 145 T HA 0.373 4.724 4.350 0.000 0.000 0.296 145 T C -0.350 174.358 174.700 0.013 0.000 0.940 145 T CA -0.362 61.744 62.100 0.009 0.000 1.013 145 T CB 0.485 69.340 68.868 -0.023 0.000 0.912 145 T HN 0.579 nan 8.240 nan 0.000 0.484 146 D N 1.746 122.172 120.400 0.042 0.000 2.712 146 D HA 0.358 4.998 4.640 0.000 0.000 0.252 146 D C 1.091 177.388 176.300 -0.005 0.000 1.123 146 D CA -0.725 53.286 54.000 0.018 0.000 1.109 146 D CB 0.905 41.727 40.800 0.036 0.000 1.313 146 D HN 0.334 nan 8.370 nan 0.000 0.629 147 E N -0.225 119.970 120.200 -0.008 0.000 2.170 147 E HA -0.044 4.306 4.350 0.000 0.000 0.191 147 E C 0.762 177.349 176.600 -0.022 0.000 0.981 147 E CA 0.838 57.224 56.400 -0.023 0.000 0.830 147 E CB 0.186 29.877 29.700 -0.016 0.000 0.775 147 E HN -0.059 nan 8.360 nan 0.000 0.470 148 K N 0.934 121.334 120.400 0.000 0.000 2.500 148 K HA 0.157 4.477 4.320 0.000 0.000 0.206 148 K C -0.765 175.854 176.600 0.032 0.000 1.034 148 K CA -0.021 56.273 56.287 0.011 0.000 1.179 148 K CB -0.010 32.502 32.500 0.020 0.000 0.884 148 K HN -0.053 nan 8.250 nan 0.000 0.493 149 N N 0.494 119.211 118.700 0.028 0.000 2.635 149 N HA 0.109 4.849 4.740 0.000 0.000 0.252 149 N C -2.741 172.784 175.510 0.025 0.000 1.589 149 N CA -0.842 52.256 53.050 0.080 0.000 0.828 149 N CB 1.509 40.109 38.487 0.187 0.000 1.403 149 N HN -0.057 nan 8.380 nan 0.000 0.518 150 P HA 0.062 nan 4.420 nan 0.000 0.301 150 P C -1.011 175.799 177.300 -0.816 0.000 1.560 150 P CA 0.857 63.682 63.100 -0.459 0.000 0.784 150 P CB -0.586 30.747 31.700 -0.612 0.000 1.715 151 Y N -3.338 117.032 120.300 0.117 0.000 2.656 151 Y HA 0.406 4.956 4.550 0.000 0.000 0.334 151 Y C 0.402 176.435 175.900 0.222 0.000 1.179 151 Y CA -1.181 57.007 58.100 0.146 0.000 1.050 151 Y CB 0.834 39.363 38.460 0.115 0.000 1.308 151 Y HN -0.396 nan 8.280 nan 0.000 0.456 152 T N 1.493 116.254 114.554 0.345 0.000 2.837 152 T HA 0.699 5.049 4.350 0.000 0.000 0.285 152 T C -1.485 173.271 174.700 0.093 0.000 0.984 152 T CA -0.166 62.021 62.100 0.144 0.000 1.049 152 T CB -0.017 68.928 68.868 0.128 0.000 0.947 152 T HN 0.599 nan 8.240 nan 0.000 0.472 153 Y N 1.709 121.843 120.300 -0.277 0.000 2.565 153 Y HA 0.648 5.198 4.550 0.000 0.000 0.330 153 Y C -2.337 173.337 175.900 -0.376 0.000 1.150 153 Y CA -1.704 56.177 58.100 -0.365 0.000 1.055 153 Y CB 0.612 38.876 38.460 -0.326 0.000 1.337 153 Y HN 0.498 nan 8.280 nan 0.000 0.457 154 Y N 1.306 121.285 120.300 -0.535 0.000 2.509 154 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 154 Y C -0.837 174.687 175.900 -0.626 0.000 1.038 154 Y CA -2.086 55.625 58.100 -0.648 0.000 1.089 154 Y CB 1.445 39.613 38.460 -0.488 0.000 1.241 154 Y HN 0.661 nan 8.280 nan 0.000 0.468 155 Y N 1.842 121.929 120.300 -0.355 0.000 2.323 155 Y HA 0.444 4.994 4.550 0.000 0.000 0.331 155 Y C 0.083 175.717 175.900 -0.444 0.000 1.092 155 Y CA -0.511 57.399 58.100 -0.317 0.000 1.150 155 Y CB 0.952 39.147 38.460 -0.442 0.000 1.200 155 Y HN 0.449 nan 8.280 nan 0.000 0.472 156 H N 1.844 121.032 119.070 0.197 0.000 2.679 156 H HA 0.557 5.113 4.556 0.000 0.000 0.360 156 H C -1.241 174.048 175.328 -0.065 0.000 1.105 156 H CA -0.746 55.287 56.048 -0.025 0.000 1.196 156 H CB 2.208 31.958 29.762 -0.019 0.000 1.636 156 H HN 0.387 nan 8.280 nan 0.000 0.531 157 V N 3.634 123.436 119.914 -0.186 0.000 2.656 157 V HA 0.335 4.455 4.120 0.000 0.000 0.307 157 V C -1.196 174.617 176.094 -0.468 0.000 1.051 157 V CA -0.775 61.390 62.300 -0.225 0.000 0.893 157 V CB 1.719 33.517 31.823 -0.042 0.000 0.999 157 V HN 0.598 nan 8.190 nan 0.000 0.426 158 Y N 1.535 121.863 120.300 0.047 0.000 2.386 158 Y HA 0.554 5.104 4.550 0.000 0.000 0.334 158 Y C 0.061 176.126 175.900 0.275 0.000 1.002 158 Y CA -0.669 57.536 58.100 0.175 0.000 1.068 158 Y CB 1.994 40.554 38.460 0.166 0.000 1.203 158 Y HN 0.591 nan 8.280 nan 0.000 0.443 159 E N 2.108 122.528 120.200 0.365 0.000 2.195 159 E HA 0.332 4.683 4.350 0.000 0.000 0.271 159 E C -0.959 175.688 176.600 0.079 0.000 0.923 159 E CA -1.250 55.282 56.400 0.221 0.000 0.790 159 E CB 1.592 31.344 29.700 0.087 0.000 1.155 159 E HN 0.424 nan 8.360 nan 0.000 0.402 160 K N 2.232 122.472 120.400 -0.267 0.000 2.472 160 K HA -0.057 4.263 4.320 0.000 0.000 0.280 160 K C -0.118 176.282 176.600 -0.334 0.000 1.028 160 K CA 0.453 56.324 56.287 -0.693 0.000 1.045 160 K CB 0.548 32.609 32.500 -0.730 0.000 0.902 160 K HN 0.397 nan 8.250 nan 0.000 0.478 161 Q N 2.371 121.990 119.800 -0.301 0.000 2.221 161 Q HA 0.069 4.410 4.340 0.000 0.000 0.242 161 Q C -0.842 175.061 176.000 -0.162 0.000 0.940 161 Q CA -0.747 54.966 55.803 -0.150 0.000 0.896 161 Q CB 1.177 29.875 28.738 -0.066 0.000 1.226 161 Q HN 0.535 nan 8.270 nan 0.000 0.463 162 Q N 3.513 123.252 119.800 -0.101 0.000 2.365 162 Q HA 0.442 4.782 4.340 0.000 0.000 0.269 162 Q C -0.756 175.207 176.000 -0.062 0.000 1.061 162 Q CA -0.685 55.065 55.803 -0.089 0.000 0.816 162 Q CB 1.217 29.911 28.738 -0.074 0.000 1.325 162 Q HN 0.724 nan 8.270 nan 0.000 0.446 163 L N -0.150 121.038 121.223 -0.059 0.000 0.786 163 L HA -0.281 4.059 4.340 0.000 0.000 0.360 163 L C -0.244 176.607 176.870 -0.033 0.000 1.005 163 L CA 0.380 55.195 54.840 -0.042 0.000 1.217 163 L CB -1.155 40.883 42.059 -0.034 0.000 0.052 163 L HN 0.737 nan 8.230 nan 0.000 0.160 164 V N 0.265 120.163 119.914 -0.026 0.000 6.865 164 V HA -0.106 4.015 4.120 0.000 0.000 0.364 164 V C -2.042 174.039 176.094 -0.021 0.000 0.399 164 V CA 0.315 62.600 62.300 -0.025 0.000 0.768 164 V CB -1.650 30.154 31.823 -0.032 0.000 0.415 164 V HN 0.805 nan 8.190 nan 0.000 1.031 165 P HA 0.656 nan 4.420 nan 0.000 0.227 165 P C 0.370 177.663 177.300 -0.012 0.000 1.815 165 P CA 0.446 63.538 63.100 -0.013 0.000 1.134 165 P CB 0.778 32.471 31.700 -0.011 0.000 1.795 166 R N 0.000 120.493 120.500 -0.012 0.000 2.786 166 R HA 0.000 4.340 4.340 0.000 0.000 0.208 166 R CA 0.000 56.093 56.100 -0.011 0.000 0.921 166 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 166 R HN 0.000 nan 8.270 nan 0.000 0.535