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 3f7c_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXNANQFLKA VSQLQGWREC AFLLALAERS FPNYALFADA VGLKTGGKXR DATA SEQUENCE QLLDLAWDXL QKDVADAAIP QLLSKLETLC PNVDEYDAYG VYPAFDFCQL DATA SEQUENCE LEQALLNRLN PNKHRATEAS QLATRTVXDF VEXSEGEGXD ENELVRVFEH DATA SEQUENCE HPLLKDDKLF QRDTVXALYY YRTPKEAFLA ELRAGAANDG VSNLGISLE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 0 G C 0.000 174.899 174.900 -0.002 0.000 0.946 0 G CA 0.000 45.257 45.100 0.261 0.000 0.502 3 A N -0.723 122.105 122.820 0.015 0.000 2.125 3 A HA -0.054 4.267 4.320 0.002 0.000 0.219 3 A C 0.740 178.341 177.584 0.027 0.000 1.156 3 A CA 1.241 53.290 52.037 0.020 0.000 0.671 3 A CB -0.820 18.190 19.000 0.016 0.000 0.794 3 A HN 0.586 nan 8.150 nan 0.000 0.459 4 N N -0.571 118.142 118.700 0.022 0.000 2.235 4 N HA 0.081 4.822 4.740 0.002 0.000 0.209 4 N C 0.457 175.983 175.510 0.025 0.000 1.122 4 N CA 0.218 53.285 53.050 0.028 0.000 0.845 4 N CB 0.586 39.083 38.487 0.016 0.000 1.004 4 N HN 0.629 nan 8.380 nan 0.000 0.499 5 Q N -0.769 119.041 119.800 0.017 0.000 2.155 5 Q HA 0.176 4.517 4.340 0.002 0.000 0.220 5 Q C 0.630 176.603 176.000 -0.044 0.000 0.819 5 Q CA -0.402 55.381 55.803 -0.033 0.000 1.032 5 Q CB 0.290 28.983 28.738 -0.075 0.000 1.151 5 Q HN 0.171 nan 8.270 nan 0.000 0.487 6 F N 1.146 121.033 119.950 -0.104 0.000 2.043 6 F HA -0.286 4.243 4.527 0.002 0.000 0.297 6 F C 1.553 177.276 175.800 -0.128 0.000 1.121 6 F CA 1.500 59.431 58.000 -0.116 0.000 1.199 6 F CB -0.165 38.793 39.000 -0.070 0.000 0.968 6 F HN 0.175 nan 8.300 nan 0.000 0.478 7 L N 0.965 122.025 121.223 -0.272 0.000 2.083 7 L HA -0.172 4.169 4.340 0.002 0.000 0.209 7 L C 2.518 179.195 176.870 -0.322 0.000 1.083 7 L CA 1.937 56.549 54.840 -0.380 0.000 0.752 7 L CB -1.051 40.948 42.059 -0.101 0.000 0.899 7 L HN 0.284 nan 8.230 nan 0.000 0.433 8 K N -0.835 119.430 120.400 -0.226 0.000 2.063 8 K HA -0.201 4.120 4.320 0.002 0.000 0.208 8 K C 1.992 178.437 176.600 -0.258 0.000 1.048 8 K CA 1.469 57.633 56.287 -0.205 0.000 0.928 8 K CB -0.189 32.224 32.500 -0.145 0.000 0.713 8 K HN 0.363 nan 8.250 nan 0.000 0.442 9 A N 0.542 123.161 122.820 -0.334 0.000 1.933 9 A HA -0.091 4.230 4.320 0.002 0.000 0.218 9 A C 2.231 179.587 177.584 -0.379 0.000 1.175 9 A CA 1.528 53.356 52.037 -0.349 0.000 0.628 9 A CB -0.576 18.150 19.000 -0.456 0.000 0.814 9 A HN 0.183 nan 8.150 nan 0.000 0.444 10 V N 0.979 120.560 119.914 -0.555 0.000 2.343 10 V HA -0.251 3.870 4.120 0.002 0.000 0.247 10 V C 2.983 178.920 176.094 -0.262 0.000 1.051 10 V CA 2.407 64.351 62.300 -0.594 0.000 1.036 10 V CB -0.867 30.471 31.823 -0.808 0.000 0.654 10 V HN 0.829 nan 8.190 nan 0.000 0.451 11 S N -0.346 115.210 115.700 -0.240 0.000 2.474 11 S HA -0.218 4.253 4.470 0.002 0.000 0.235 11 S C 1.685 176.099 174.600 -0.310 0.000 0.997 11 S CA 1.307 59.334 58.200 -0.288 0.000 0.949 11 S CB -0.344 62.677 63.200 -0.299 0.000 0.766 11 S HN 0.744 nan 8.310 nan 0.000 0.517 12 Q N 0.247 119.928 119.800 -0.199 0.000 2.319 12 Q HA 0.388 4.729 4.340 0.002 0.000 0.202 12 Q C -0.208 175.725 176.000 -0.112 0.000 0.896 12 Q CA -0.266 55.449 55.803 -0.147 0.000 0.942 12 Q CB 0.106 28.782 28.738 -0.102 0.000 1.083 12 Q HN 0.526 nan 8.270 nan 0.000 0.510 13 L N 2.800 123.957 121.223 -0.110 0.000 2.490 13 L HA -0.048 4.293 4.340 0.002 0.000 0.274 13 L C 0.273 177.100 176.870 -0.070 0.000 1.201 13 L CA 0.628 55.393 54.840 -0.125 0.000 0.869 13 L CB 0.091 42.049 42.059 -0.169 0.000 1.123 13 L HN 0.232 nan 8.230 nan 0.000 0.484 14 Q N 2.325 122.052 119.800 -0.122 0.000 2.590 14 Q HA 0.686 5.027 4.340 0.002 0.000 0.295 14 Q C 0.110 176.028 176.000 -0.136 0.000 0.973 14 Q CA -0.512 55.240 55.803 -0.084 0.000 0.768 14 Q CB 1.714 30.420 28.738 -0.055 0.000 1.479 14 Q HN 0.668 nan 8.270 nan 0.000 0.419 15 G N 1.135 109.895 108.800 -0.068 0.000 2.566 15 G HA2 -0.362 3.599 3.960 0.002 0.000 0.280 15 G HA3 -0.362 3.599 3.960 0.002 0.000 0.280 15 G C 0.463 175.358 174.900 -0.009 0.000 1.225 15 G CA 0.518 45.602 45.100 -0.027 0.000 0.966 15 G HN 1.263 nan 8.290 nan 0.000 0.560 16 W N 0.915 122.225 121.300 0.017 0.000 2.350 16 W HA -0.047 4.614 4.660 0.001 0.000 0.289 16 W C 2.207 178.741 176.519 0.026 0.000 1.215 16 W CA 1.345 58.700 57.345 0.017 0.000 1.236 16 W CB -0.745 28.727 29.460 0.021 0.000 1.130 16 W HN 0.560 nan 8.180 nan 0.000 0.541 17 R N 0.925 120.994 120.500 -0.719 0.000 2.081 17 R HA -0.165 4.176 4.340 0.002 0.000 0.235 17 R C 2.380 178.567 176.300 -0.188 0.000 1.131 17 R CA 2.049 57.753 56.100 -0.660 0.000 0.960 17 R CB -0.566 29.236 30.300 -0.830 0.000 0.856 17 R HN 0.289 nan 8.270 nan 0.000 0.436 18 E N 0.259 120.373 120.200 -0.143 0.000 2.051 18 E HA -0.247 4.104 4.350 0.002 0.000 0.192 18 E C 2.063 178.676 176.600 0.022 0.000 0.991 18 E CA 1.409 57.789 56.400 -0.033 0.000 0.799 18 E CB -0.130 29.542 29.700 -0.045 0.000 0.748 18 E HN 0.357 nan 8.360 nan 0.000 0.449 19 C N 0.449 119.755 119.300 0.010 0.000 2.413 19 C HA -0.109 4.352 4.460 0.002 0.000 0.276 19 C C 2.906 177.879 174.990 -0.028 0.000 1.236 19 C CA 1.532 60.544 59.018 -0.010 0.000 1.735 19 C CB -1.215 26.544 27.740 0.032 0.000 2.031 19 C HN 0.597 nan 8.230 nan 0.000 0.474 20 A N -0.566 122.310 122.820 0.093 0.000 1.908 20 A HA -0.147 4.174 4.320 0.002 0.000 0.218 20 A C 2.056 179.713 177.584 0.122 0.000 1.181 20 A CA 1.963 54.094 52.037 0.157 0.000 0.627 20 A CB -1.148 18.063 19.000 0.352 0.000 0.818 20 A HN 0.718 nan 8.150 nan 0.000 0.445 21 F N 0.681 120.624 119.950 -0.012 0.000 2.075 21 F HA -0.158 4.370 4.527 0.002 0.000 0.297 21 F C 1.950 177.721 175.800 -0.049 0.000 1.113 21 F CA 1.835 59.821 58.000 -0.025 0.000 1.218 21 F CB -0.390 38.572 39.000 -0.063 0.000 0.984 21 F HN 0.149 nan 8.300 nan 0.000 0.472 22 L N -0.237 120.909 121.223 -0.129 0.000 2.042 22 L HA -0.265 4.076 4.340 0.002 0.000 0.210 22 L C 2.516 179.196 176.870 -0.316 0.000 1.076 22 L CA 1.356 56.045 54.840 -0.251 0.000 0.749 22 L CB -0.898 41.060 42.059 -0.168 0.000 0.893 22 L HN 0.234 nan 8.230 nan 0.000 0.432 23 L N -0.594 120.392 121.223 -0.395 0.000 2.093 23 L HA -0.151 4.190 4.340 0.002 0.000 0.208 23 L C 2.876 179.555 176.870 -0.319 0.000 1.085 23 L CA 0.923 55.361 54.840 -0.671 0.000 0.755 23 L CB -0.653 40.497 42.059 -1.516 0.000 0.904 23 L HN 0.232 nan 8.230 nan 0.000 0.435 24 A N 0.324 123.119 122.820 -0.042 0.000 1.877 24 A HA -0.181 4.141 4.320 0.002 0.000 0.216 24 A C 2.238 179.994 177.584 0.286 0.000 1.186 24 A CA 1.446 53.668 52.037 0.309 0.000 0.620 24 A CB -0.727 18.444 19.000 0.284 0.000 0.822 24 A HN 0.345 nan 8.150 nan 0.000 0.443 25 L N -0.859 120.356 121.223 -0.014 0.000 2.042 25 L HA -0.231 4.110 4.340 0.002 0.000 0.210 25 L C 3.100 180.025 176.870 0.092 0.000 1.076 25 L CA 1.203 56.063 54.840 0.034 0.000 0.749 25 L CB -0.621 41.298 42.059 -0.234 0.000 0.893 25 L HN 0.465 nan 8.230 nan 0.000 0.432 26 A N -0.120 122.711 122.820 0.017 0.000 1.898 26 A HA -0.234 4.087 4.320 0.002 0.000 0.216 26 A C 2.186 180.003 177.584 0.389 0.000 1.181 26 A CA 1.707 53.812 52.037 0.112 0.000 0.620 26 A CB -0.434 18.497 19.000 -0.116 0.000 0.819 26 A HN 0.382 nan 8.150 nan 0.000 0.442 27 E N 0.071 120.465 120.200 0.324 0.000 2.085 27 E HA -0.231 4.120 4.350 0.002 0.000 0.194 27 E C 2.096 178.846 176.600 0.251 0.000 0.994 27 E CA 1.628 58.254 56.400 0.377 0.000 0.801 27 E CB -0.196 29.811 29.700 0.512 0.000 0.743 27 E HN 0.422 nan 8.360 nan 0.000 0.453 28 R N -0.275 120.313 120.500 0.147 0.000 2.152 28 R HA 0.090 4.431 4.340 0.002 0.000 0.232 28 R C 1.846 178.155 176.300 0.015 0.000 1.117 28 R CA 1.663 57.727 56.100 -0.061 0.000 0.981 28 R CB -0.526 29.542 30.300 -0.386 0.000 0.870 28 R HN 0.071 nan 8.270 nan 0.000 0.451 29 S N -0.372 115.421 115.700 0.155 0.000 2.503 29 S HA 0.069 4.540 4.470 0.002 0.000 0.217 29 S C 1.014 175.666 174.600 0.086 0.000 0.999 29 S CA 0.091 58.390 58.200 0.166 0.000 0.914 29 S CB -0.280 63.096 63.200 0.295 0.000 0.782 29 S HN 0.410 nan 8.310 nan 0.000 0.520 30 F N 3.917 123.823 119.950 -0.072 0.000 2.120 30 F HA -0.073 4.455 4.527 0.003 0.000 0.300 30 F C -1.356 174.258 175.800 -0.310 0.000 1.095 30 F CA 1.164 58.874 58.000 -0.483 0.000 1.249 30 F CB -1.301 37.527 39.000 -0.287 0.000 0.995 30 F HN 0.176 nan 8.300 nan 0.000 0.480 31 P HA -0.126 nan 4.420 nan 0.000 0.222 31 P C 0.901 177.985 177.300 -0.361 0.000 1.147 31 P CA 1.366 64.230 63.100 -0.393 0.000 0.790 31 P CB -0.180 31.433 31.700 -0.145 0.000 0.780 32 N N -1.357 117.177 118.700 -0.277 0.000 2.188 32 N HA -0.187 4.554 4.740 0.002 0.000 0.184 32 N C 1.654 177.036 175.510 -0.213 0.000 1.018 32 N CA 1.077 54.014 53.050 -0.189 0.000 0.858 32 N CB -1.058 37.371 38.487 -0.097 0.000 0.989 32 N HN 0.268 nan 8.380 nan 0.000 0.426 33 Y N 1.673 121.693 120.300 -0.468 0.000 2.133 33 Y HA -0.066 4.486 4.550 0.003 0.000 0.287 33 Y C 2.390 178.061 175.900 -0.382 0.000 1.134 33 Y CA 1.676 59.528 58.100 -0.413 0.000 1.133 33 Y CB -0.458 37.595 38.460 -0.679 0.000 0.987 33 Y HN 0.063 nan 8.280 nan 0.000 0.502 34 A N 0.064 122.521 122.820 -0.605 0.000 1.908 34 A HA -0.224 4.097 4.320 0.002 0.000 0.218 34 A C 2.186 179.583 177.584 -0.312 0.000 1.181 34 A CA 1.904 53.666 52.037 -0.459 0.000 0.627 34 A CB -1.280 17.394 19.000 -0.542 0.000 0.818 34 A HN 0.552 nan 8.150 nan 0.000 0.445 35 L N -1.520 119.542 121.223 -0.268 0.000 2.046 35 L HA -0.086 4.255 4.340 0.002 0.000 0.208 35 L C 2.238 179.009 176.870 -0.164 0.000 1.077 35 L CA 2.279 57.016 54.840 -0.173 0.000 0.747 35 L CB -0.672 41.313 42.059 -0.124 0.000 0.896 35 L HN 0.487 nan 8.230 nan 0.000 0.432 36 F N 0.252 120.004 119.950 -0.331 0.000 2.075 36 F HA -0.155 4.373 4.527 0.001 0.000 0.297 36 F C 2.293 177.860 175.800 -0.388 0.000 1.113 36 F CA 1.631 59.423 58.000 -0.348 0.000 1.218 36 F CB -0.788 37.965 39.000 -0.412 0.000 0.984 36 F HN 0.096 nan 8.300 nan 0.000 0.472 37 A N -0.094 122.343 122.820 -0.640 0.000 1.908 37 A HA -0.274 4.047 4.320 0.002 0.000 0.218 37 A C 1.896 179.214 177.584 -0.443 0.000 1.181 37 A CA 2.229 53.881 52.037 -0.641 0.000 0.627 37 A CB -1.422 17.302 19.000 -0.459 0.000 0.818 37 A HN 0.593 nan 8.150 nan 0.000 0.445 38 D N -0.635 119.574 120.400 -0.319 0.000 2.084 38 D HA -0.019 4.622 4.640 0.002 0.000 0.194 38 D C 2.122 178.285 176.300 -0.228 0.000 0.990 38 D CA 1.795 55.666 54.000 -0.214 0.000 0.826 38 D CB -0.247 40.464 40.800 -0.149 0.000 0.971 38 D HN 0.337 nan 8.370 nan 0.000 0.453 39 A N 0.139 122.807 122.820 -0.253 0.000 1.892 39 A HA -0.182 4.139 4.320 0.002 0.000 0.218 39 A C 2.313 179.760 177.584 -0.228 0.000 1.188 39 A CA 2.436 54.354 52.037 -0.199 0.000 0.631 39 A CB -1.156 17.752 19.000 -0.153 0.000 0.822 39 A HN 0.488 nan 8.150 nan 0.000 0.447 40 V N -3.486 116.186 119.914 -0.404 0.000 3.577 40 V HA 0.522 4.643 4.120 0.002 0.000 0.294 40 V C 1.278 177.247 176.094 -0.207 0.000 1.317 40 V CA 0.679 62.795 62.300 -0.306 0.000 1.169 40 V CB -0.973 30.572 31.823 -0.462 0.000 1.011 40 V HN 1.666 nan 8.190 nan 0.000 0.426 41 G N 0.629 109.308 108.800 -0.202 0.000 2.153 41 G HA2 -0.269 3.692 3.960 0.002 0.000 0.252 41 G HA3 -0.269 3.692 3.960 0.002 0.000 0.252 41 G C -0.015 174.819 174.900 -0.110 0.000 0.994 41 G CA 0.580 45.605 45.100 -0.125 0.000 0.698 41 G HN 0.623 nan 8.290 nan 0.000 0.521 42 L N -0.596 120.526 121.223 -0.168 0.000 2.467 42 L HA 0.306 4.647 4.340 0.002 0.000 0.270 42 L C 1.336 178.166 176.870 -0.067 0.000 1.205 42 L CA 0.236 55.016 54.840 -0.100 0.000 0.828 42 L CB 0.497 42.475 42.059 -0.135 0.000 1.101 42 L HN 0.086 nan 8.230 nan 0.000 0.479 43 K N 0.729 121.123 120.400 -0.009 0.000 2.981 43 K HA 0.129 4.450 4.320 0.002 0.000 0.213 43 K C 0.566 177.198 176.600 0.053 0.000 1.154 43 K CA 0.097 56.390 56.287 0.009 0.000 1.111 43 K CB 0.267 32.775 32.500 0.013 0.000 0.975 43 K HN 0.755 nan 8.250 nan 0.000 0.462 44 T N -4.308 110.295 114.554 0.082 0.000 3.001 44 T HA 0.051 4.402 4.350 0.002 0.000 0.251 44 T C 1.933 176.802 174.700 0.283 0.000 1.040 44 T CA 0.341 62.551 62.100 0.184 0.000 0.985 44 T CB 0.406 69.433 68.868 0.263 0.000 1.011 44 T HN 0.225 nan 8.240 nan 0.000 0.509 45 G N 1.928 110.859 108.800 0.219 0.000 2.476 45 G HA2 -0.031 3.930 3.960 0.002 0.000 0.218 45 G HA3 -0.031 3.930 3.960 0.002 0.000 0.218 45 G C 1.603 176.677 174.900 0.291 0.000 1.164 45 G CA 0.739 46.004 45.100 0.274 0.000 0.768 45 G HN 0.618 nan 8.290 nan 0.000 0.560 46 G N 0.533 109.439 108.800 0.176 0.000 2.408 46 G HA2 -0.030 3.931 3.960 0.002 0.000 0.217 46 G HA3 -0.030 3.931 3.960 0.002 0.000 0.217 46 G C 1.113 176.081 174.900 0.113 0.000 1.150 46 G CA 0.586 45.765 45.100 0.132 0.000 0.776 46 G HN 0.446 nan 8.290 nan 0.000 0.542 50 Q N 0.569 120.348 119.800 -0.034 0.000 2.084 50 Q HA -0.080 4.261 4.340 0.002 0.000 0.202 50 Q C 1.593 177.588 176.000 -0.010 0.000 0.978 50 Q CA 1.840 57.634 55.803 -0.015 0.000 0.844 50 Q CB -0.076 28.666 28.738 0.006 0.000 0.898 50 Q HN 0.203 nan 8.270 nan 0.000 0.426 51 L N 0.508 121.728 121.223 -0.005 0.000 2.046 51 L HA -0.157 4.184 4.340 0.002 0.000 0.208 51 L C 2.040 178.901 176.870 -0.015 0.000 1.077 51 L CA 1.364 56.199 54.840 -0.008 0.000 0.747 51 L CB -0.591 41.464 42.059 -0.006 0.000 0.896 51 L HN 0.213 nan 8.230 nan 0.000 0.432 52 L N -0.511 120.704 121.223 -0.012 0.000 2.056 52 L HA -0.184 4.157 4.340 0.002 0.000 0.207 52 L C 2.058 178.973 176.870 0.076 0.000 1.078 52 L CA 1.798 56.637 54.840 -0.001 0.000 0.749 52 L CB -1.017 41.038 42.059 -0.007 0.000 0.901 52 L HN 0.285 nan 8.230 nan 0.000 0.433 53 D N -0.555 119.881 120.400 0.060 0.000 2.133 53 D HA -0.228 4.413 4.640 0.002 0.000 0.195 53 D C 2.161 178.531 176.300 0.118 0.000 0.997 53 D CA 1.595 55.664 54.000 0.115 0.000 0.840 53 D CB -0.331 40.482 40.800 0.020 0.000 0.947 53 D HN 0.310 nan 8.370 nan 0.000 0.452 54 L N 0.710 121.963 121.223 0.050 0.000 2.083 54 L HA -0.062 4.279 4.340 0.002 0.000 0.209 54 L C 2.068 178.953 176.870 0.026 0.000 1.083 54 L CA 1.747 56.607 54.840 0.032 0.000 0.752 54 L CB -0.875 41.187 42.059 0.006 0.000 0.899 54 L HN -0.011 nan 8.230 nan 0.000 0.433 55 A N -1.120 121.693 122.820 -0.013 0.000 1.877 55 A HA -0.250 4.071 4.320 0.002 0.000 0.216 55 A C 2.116 179.662 177.584 -0.064 0.000 1.186 55 A CA 1.894 53.878 52.037 -0.089 0.000 0.620 55 A CB -1.379 17.504 19.000 -0.194 0.000 0.822 55 A HN 0.652 nan 8.150 nan 0.000 0.443 56 W N 0.890 122.173 121.300 -0.028 0.000 2.335 56 W HA -0.101 4.560 4.660 0.001 0.000 0.311 56 W C 0.761 177.266 176.519 -0.023 0.000 1.213 56 W CA 0.652 57.984 57.345 -0.021 0.000 1.274 56 W CB -0.281 29.162 29.460 -0.029 0.000 1.148 56 W HN 0.232 nan 8.180 nan 0.000 0.498 60 Q N 0.886 120.691 119.800 0.009 0.000 2.182 60 Q HA 0.308 4.649 4.340 0.002 0.000 0.270 60 Q C -0.770 175.219 176.000 -0.018 0.000 0.861 60 Q CA 0.048 55.832 55.803 -0.031 0.000 1.098 60 Q CB 1.315 30.017 28.738 -0.060 0.000 1.188 60 Q HN 0.173 nan 8.270 nan 0.000 0.464 61 K N 0.547 120.945 120.400 -0.003 0.000 2.469 61 K HA 0.306 4.627 4.320 0.002 0.000 0.254 61 K C -1.329 175.271 176.600 0.001 0.000 0.939 61 K CA -0.939 55.347 56.287 -0.002 0.000 0.812 61 K CB 1.864 34.365 32.500 0.002 0.000 1.301 61 K HN -0.046 nan 8.250 nan 0.000 0.433 62 D N 1.344 121.744 120.400 -0.000 0.000 2.399 62 D HA 0.214 4.855 4.640 0.002 0.000 0.241 62 D C -0.524 175.777 176.300 0.001 0.000 1.133 62 D CA 0.100 54.102 54.000 0.002 0.000 0.890 62 D CB 1.144 41.944 40.800 0.001 0.000 1.201 62 D HN 0.014 nan 8.370 nan 0.000 0.432 63 V N 0.782 120.697 119.914 0.001 0.000 2.841 63 V HA 0.536 4.657 4.120 0.002 0.000 0.310 63 V C -0.125 175.968 176.094 -0.003 0.000 1.090 63 V CA -1.258 61.040 62.300 -0.002 0.000 0.930 63 V CB 1.985 33.805 31.823 -0.005 0.000 1.014 63 V HN 0.676 nan 8.190 nan 0.000 0.425 64 A N 1.840 124.658 122.820 -0.003 0.000 2.451 64 A HA 0.293 4.614 4.320 0.002 0.000 0.266 64 A C 0.994 178.575 177.584 -0.005 0.000 1.119 64 A CA -0.133 51.902 52.037 -0.003 0.000 0.786 64 A CB -0.196 18.803 19.000 -0.003 0.000 1.061 64 A HN 0.931 nan 8.150 nan 0.000 0.503 65 D N 3.065 123.462 120.400 -0.005 0.000 2.170 65 D HA -0.239 4.402 4.640 0.002 0.000 0.193 65 D C 2.138 178.433 176.300 -0.008 0.000 1.004 65 D CA 2.301 56.297 54.000 -0.007 0.000 0.860 65 D CB -0.205 40.592 40.800 -0.005 0.000 0.931 65 D HN 0.724 nan 8.370 nan 0.000 0.448 66 A N 0.315 123.131 122.820 -0.006 0.000 2.076 66 A HA -0.061 4.260 4.320 0.002 0.000 0.220 66 A C 2.190 179.770 177.584 -0.007 0.000 1.160 66 A CA 2.057 54.091 52.037 -0.005 0.000 0.653 66 A CB -0.522 18.476 19.000 -0.004 0.000 0.801 66 A HN 0.266 nan 8.150 nan 0.000 0.455 67 A N -0.625 122.190 122.820 -0.007 0.000 2.123 67 A HA 0.195 4.516 4.320 0.002 0.000 0.214 67 A C 1.810 179.387 177.584 -0.013 0.000 1.152 67 A CA 0.797 52.829 52.037 -0.008 0.000 0.728 67 A CB -0.254 18.741 19.000 -0.007 0.000 0.814 67 A HN 0.390 nan 8.150 nan 0.000 0.464 68 I N 0.302 120.863 120.570 -0.015 0.000 2.315 68 I HA -0.099 4.072 4.170 0.002 0.000 0.248 68 I C -0.624 175.479 176.117 -0.023 0.000 1.117 68 I CA 1.042 62.329 61.300 -0.022 0.000 1.404 68 I CB -2.305 35.680 38.000 -0.025 0.000 1.071 68 I HN 0.122 nan 8.210 nan 0.000 0.419 69 P HA -0.191 nan 4.420 nan 0.000 0.218 69 P C 1.847 179.138 177.300 -0.015 0.000 1.148 69 P CA 1.359 64.449 63.100 -0.017 0.000 0.822 69 P CB -0.076 31.616 31.700 -0.012 0.000 0.784 70 Q N -0.373 119.420 119.800 -0.012 0.000 2.119 70 Q HA -0.135 4.206 4.340 0.002 0.000 0.201 70 Q C 1.991 177.983 176.000 -0.012 0.000 0.972 70 Q CA 1.171 56.969 55.803 -0.009 0.000 0.847 70 Q CB -0.581 28.153 28.738 -0.005 0.000 0.903 70 Q HN 0.197 nan 8.270 nan 0.000 0.433 71 L N 0.264 121.476 121.223 -0.019 0.000 2.046 71 L HA -0.226 4.115 4.340 0.002 0.000 0.208 71 L C 2.403 179.252 176.870 -0.035 0.000 1.077 71 L CA 0.966 55.790 54.840 -0.026 0.000 0.747 71 L CB -0.426 41.613 42.059 -0.034 0.000 0.896 71 L HN 0.315 nan 8.230 nan 0.000 0.432 72 L N -1.093 120.107 121.223 -0.038 0.000 2.093 72 L HA -0.192 4.149 4.340 0.002 0.000 0.208 72 L C 2.851 179.704 176.870 -0.029 0.000 1.085 72 L CA 1.136 55.950 54.840 -0.045 0.000 0.755 72 L CB -0.473 41.559 42.059 -0.045 0.000 0.904 72 L HN 0.216 nan 8.230 nan 0.000 0.435 73 S N -0.012 115.678 115.700 -0.016 0.000 2.356 73 S HA -0.264 4.207 4.470 0.002 0.000 0.223 73 S C 2.112 176.713 174.600 0.003 0.000 1.032 73 S CA 1.763 59.960 58.200 -0.004 0.000 1.005 73 S CB -0.081 63.120 63.200 0.000 0.000 0.867 73 S HN 0.321 nan 8.310 nan 0.000 0.449 74 K N 0.146 120.546 120.400 -0.000 0.000 2.032 74 K HA -0.137 4.184 4.320 0.002 0.000 0.209 74 K C 2.153 178.757 176.600 0.007 0.000 1.048 74 K CA 1.641 57.933 56.287 0.008 0.000 0.927 74 K CB -0.464 32.039 32.500 0.004 0.000 0.712 74 K HN 0.360 nan 8.250 nan 0.000 0.441 75 L N 1.860 123.073 121.223 -0.016 0.000 2.013 75 L HA -0.240 4.101 4.340 0.002 0.000 0.212 75 L C 2.312 179.177 176.870 -0.009 0.000 1.073 75 L CA 2.456 57.276 54.840 -0.034 0.000 0.753 75 L CB -1.151 40.859 42.059 -0.080 0.000 0.890 75 L HN 0.296 nan 8.230 nan 0.000 0.432 76 E N -1.074 119.124 120.200 -0.002 0.000 2.085 76 E HA -0.252 4.099 4.350 0.002 0.000 0.194 76 E C 2.274 178.910 176.600 0.060 0.000 0.994 76 E CA 1.670 58.085 56.400 0.025 0.000 0.801 76 E CB -0.969 28.743 29.700 0.021 0.000 0.743 76 E HN 0.872 nan 8.360 nan 0.000 0.453 77 T N -1.180 113.408 114.554 0.056 0.000 2.962 77 T HA 0.003 4.354 4.350 0.002 0.000 0.270 77 T C 1.945 176.713 174.700 0.113 0.000 1.088 77 T CA 1.348 63.495 62.100 0.077 0.000 1.127 77 T CB -0.385 68.520 68.868 0.062 0.000 0.883 77 T HN 0.402 nan 8.240 nan 0.000 0.493 78 L N 0.314 121.606 121.223 0.115 0.000 2.558 78 L HA 0.323 4.664 4.340 0.002 0.000 0.225 78 L C 1.417 178.454 176.870 0.278 0.000 1.128 78 L CA -0.465 54.488 54.840 0.189 0.000 0.868 78 L CB -0.157 41.982 42.059 0.133 0.000 1.006 78 L HN 0.376 nan 8.230 nan 0.000 0.454 79 C N 2.774 122.194 119.300 0.200 0.000 2.325 79 C HA 0.465 4.926 4.460 0.002 0.000 0.347 79 C C -1.675 173.466 174.990 0.252 0.000 1.263 79 C CA -1.749 57.403 59.018 0.222 0.000 1.806 79 C CB 0.274 28.083 27.740 0.114 0.000 2.405 79 C HN 0.107 nan 8.230 nan 0.000 0.537 80 P HA 0.172 nan 4.420 nan 0.000 0.276 80 P C -0.971 176.442 177.300 0.187 0.000 1.244 80 P CA -0.253 62.977 63.100 0.218 0.000 0.801 80 P CB 0.621 32.300 31.700 -0.035 0.000 1.006 81 N N 1.286 120.100 118.700 0.189 0.000 2.419 81 N HA 0.049 4.790 4.740 0.002 0.000 0.264 81 N C 1.229 176.718 175.510 -0.036 0.000 1.031 81 N CA -0.312 52.766 53.050 0.046 0.000 0.951 81 N CB 1.061 39.578 38.487 0.050 0.000 1.101 81 N HN 0.179 nan 8.380 nan 0.000 0.488 82 V N 0.982 120.717 119.914 -0.298 0.000 2.490 82 V HA -0.133 3.988 4.120 0.002 0.000 0.250 82 V C 1.110 177.054 176.094 -0.249 0.000 1.061 82 V CA 1.582 63.595 62.300 -0.479 0.000 1.064 82 V CB -0.333 30.979 31.823 -0.852 0.000 0.670 82 V HN 0.490 nan 8.190 nan 0.000 0.461 83 D N 0.581 120.898 120.400 -0.139 0.000 2.348 83 D HA -0.064 4.577 4.640 0.002 0.000 0.216 83 D C 1.937 178.207 176.300 -0.050 0.000 0.970 83 D CA 1.199 55.162 54.000 -0.063 0.000 0.889 83 D CB -0.033 40.738 40.800 -0.049 0.000 0.912 83 D HN 0.702 nan 8.370 nan 0.000 0.524 84 E N -0.728 119.442 120.200 -0.050 0.000 2.474 84 E HA 0.039 4.390 4.350 0.002 0.000 0.195 84 E C -0.403 175.979 176.600 -0.363 0.000 1.039 84 E CA 0.039 56.327 56.400 -0.186 0.000 0.881 84 E CB 0.474 30.036 29.700 -0.229 0.000 0.970 84 E HN 0.281 nan 8.360 nan 0.000 0.486 85 Y N -0.436 119.852 120.300 -0.019 0.000 2.457 85 Y HA 0.172 4.723 4.550 0.001 0.000 0.343 85 Y C 0.569 176.477 175.900 0.014 0.000 0.994 85 Y CA -1.034 57.084 58.100 0.030 0.000 1.031 85 Y CB 1.624 40.159 38.460 0.126 0.000 1.246 85 Y HN -0.185 nan 8.280 nan 0.000 0.449 86 D N 1.204 121.718 120.400 0.190 0.000 2.271 86 D HA 0.106 4.747 4.640 0.002 0.000 0.206 86 D C 0.782 177.196 176.300 0.190 0.000 0.967 86 D CA 0.459 54.550 54.000 0.150 0.000 0.867 86 D CB 0.190 41.055 40.800 0.107 0.000 0.960 86 D HN 0.536 nan 8.370 nan 0.000 0.509 87 A N 0.387 123.336 122.820 0.214 0.000 2.462 87 A HA 0.005 4.326 4.320 0.002 0.000 0.243 87 A C 0.837 178.578 177.584 0.262 0.000 1.076 87 A CA -0.277 51.898 52.037 0.229 0.000 0.773 87 A CB 0.208 19.336 19.000 0.214 0.000 1.010 87 A HN 0.166 nan 8.150 nan 0.000 0.493 88 Y N 2.474 122.897 120.300 0.206 0.000 2.207 88 Y HA -0.157 4.395 4.550 0.003 0.000 0.287 88 Y C 2.192 178.240 175.900 0.247 0.000 1.156 88 Y CA 2.464 60.730 58.100 0.277 0.000 1.182 88 Y CB -0.434 38.157 38.460 0.218 0.000 0.979 88 Y HN 0.692 nan 8.280 nan 0.000 0.521 89 G N -0.710 108.232 108.800 0.237 0.000 2.499 89 G HA2 -0.296 3.665 3.960 0.002 0.000 0.221 89 G HA3 -0.296 3.665 3.960 0.002 0.000 0.221 89 G C 1.784 176.567 174.900 -0.195 0.000 1.109 89 G CA 1.072 46.245 45.100 0.123 0.000 0.749 89 G HN 0.437 nan 8.290 nan 0.000 0.568 90 V N -0.526 119.153 119.914 -0.392 0.000 2.594 90 V HA -0.129 3.992 4.120 0.002 0.000 0.253 90 V C 2.333 178.002 176.094 -0.709 0.000 1.069 90 V CA 1.571 63.275 62.300 -0.993 0.000 1.082 90 V CB -0.453 30.895 31.823 -0.793 0.000 0.680 90 V HN 0.498 nan 8.190 nan 0.000 0.469 91 Y N 1.058 121.091 120.300 -0.444 0.000 2.109 91 Y HA -0.016 4.534 4.550 0.001 0.000 0.285 91 Y C 0.276 176.079 175.900 -0.163 0.000 1.131 91 Y CA 2.045 59.944 58.100 -0.336 0.000 1.121 91 Y CB -2.072 36.060 38.460 -0.547 0.000 0.987 91 Y HN 0.350 nan 8.280 nan 0.000 0.495 92 P HA -0.169 nan 4.420 nan 0.000 0.218 92 P C 1.285 178.604 177.300 0.031 0.000 1.148 92 P CA 2.131 65.250 63.100 0.031 0.000 0.822 92 P CB -0.208 31.509 31.700 0.028 0.000 0.784 93 A N -0.496 122.260 122.820 -0.107 0.000 1.883 93 A HA -0.209 4.112 4.320 0.002 0.000 0.217 93 A C 2.151 179.816 177.584 0.135 0.000 1.186 93 A CA 1.541 53.543 52.037 -0.059 0.000 0.624 93 A CB -1.843 16.814 19.000 -0.573 0.000 0.822 93 A HN 0.171 nan 8.150 nan 0.000 0.444 94 F N 1.184 121.050 119.950 -0.141 0.000 2.146 94 F HA -0.158 4.370 4.527 0.001 0.000 0.298 94 F C 1.721 177.518 175.800 -0.004 0.000 1.096 94 F CA 2.004 59.960 58.000 -0.073 0.000 1.275 94 F CB -0.196 38.711 39.000 -0.155 0.000 1.008 94 F HN 0.227 nan 8.300 nan 0.000 0.480 95 D N 0.077 120.522 120.400 0.076 0.000 2.123 95 D HA -0.234 4.407 4.640 0.002 0.000 0.196 95 D C 2.059 178.309 176.300 -0.082 0.000 0.992 95 D CA 1.550 55.542 54.000 -0.013 0.000 0.833 95 D CB -0.823 40.034 40.800 0.096 0.000 0.954 95 D HN 0.397 nan 8.370 nan 0.000 0.455 96 F N 1.379 121.284 119.950 -0.074 0.000 2.095 96 F HA -0.280 4.249 4.527 0.002 0.000 0.298 96 F C 2.250 177.970 175.800 -0.134 0.000 1.104 96 F CA 1.294 59.259 58.000 -0.058 0.000 1.232 96 F CB -0.542 38.471 39.000 0.022 0.000 0.987 96 F HN -0.015 nan 8.300 nan 0.000 0.475 97 C N 0.892 119.957 119.300 -0.393 0.000 2.413 97 C HA -0.205 4.256 4.460 0.002 0.000 0.276 97 C C 2.750 177.405 174.990 -0.558 0.000 1.248 97 C CA 1.333 60.036 59.018 -0.525 0.000 1.742 97 C CB -1.377 26.193 27.740 -0.283 0.000 2.017 97 C HN 0.583 nan 8.230 nan 0.000 0.481 98 Q N 0.205 119.669 119.800 -0.559 0.000 2.124 98 Q HA -0.142 4.199 4.340 0.002 0.000 0.202 98 Q C 2.229 178.015 176.000 -0.356 0.000 0.977 98 Q CA 1.259 56.794 55.803 -0.448 0.000 0.850 98 Q CB -0.265 28.220 28.738 -0.422 0.000 0.901 98 Q HN 0.696 nan 8.270 nan 0.000 0.429 99 L N 0.070 121.064 121.223 -0.382 0.000 2.017 99 L HA -0.203 4.138 4.340 0.002 0.000 0.208 99 L C 2.366 178.999 176.870 -0.395 0.000 1.073 99 L CA 0.571 55.211 54.840 -0.333 0.000 0.745 99 L CB -0.423 41.470 42.059 -0.276 0.000 0.894 99 L HN 0.245 nan 8.230 nan 0.000 0.432 100 L N 0.126 121.001 121.223 -0.580 0.000 2.093 100 L HA -0.185 4.156 4.340 0.002 0.000 0.208 100 L C 2.429 179.093 176.870 -0.344 0.000 1.085 100 L CA 1.691 56.231 54.840 -0.501 0.000 0.755 100 L CB -0.675 40.990 42.059 -0.656 0.000 0.904 100 L HN 0.282 nan 8.230 nan 0.000 0.435 101 E N -1.113 118.888 120.200 -0.332 0.000 2.097 101 E HA -0.286 4.065 4.350 0.002 0.000 0.196 101 E C 2.002 178.487 176.600 -0.192 0.000 1.000 101 E CA 1.431 57.691 56.400 -0.232 0.000 0.804 101 E CB -0.018 29.549 29.700 -0.222 0.000 0.740 101 E HN 0.549 nan 8.360 nan 0.000 0.454 102 Q N -0.151 119.528 119.800 -0.202 0.000 2.124 102 Q HA -0.141 4.200 4.340 0.002 0.000 0.202 102 Q C 2.102 178.006 176.000 -0.159 0.000 0.977 102 Q CA 1.424 57.129 55.803 -0.163 0.000 0.850 102 Q CB -0.408 28.235 28.738 -0.158 0.000 0.901 102 Q HN 0.402 nan 8.270 nan 0.000 0.429 103 A N 0.611 123.314 122.820 -0.195 0.000 1.898 103 A HA -0.111 4.210 4.320 0.002 0.000 0.216 103 A C 2.255 179.747 177.584 -0.154 0.000 1.181 103 A CA 0.975 52.898 52.037 -0.190 0.000 0.620 103 A CB -0.615 18.229 19.000 -0.261 0.000 0.819 103 A HN 0.302 nan 8.150 nan 0.000 0.442 104 L N -0.770 120.360 121.223 -0.155 0.000 2.056 104 L HA -0.124 4.217 4.340 0.002 0.000 0.207 104 L C 2.514 179.330 176.870 -0.091 0.000 1.078 104 L CA 0.905 55.674 54.840 -0.117 0.000 0.749 104 L CB -0.503 41.486 42.059 -0.117 0.000 0.901 104 L HN 0.351 nan 8.230 nan 0.000 0.433 105 L N -0.177 120.990 121.223 -0.094 0.000 2.131 105 L HA -0.229 4.112 4.340 0.002 0.000 0.210 105 L C 2.215 179.048 176.870 -0.063 0.000 1.092 105 L CA 1.068 55.864 54.840 -0.073 0.000 0.759 105 L CB -0.538 41.476 42.059 -0.075 0.000 0.903 105 L HN 0.347 nan 8.230 nan 0.000 0.435 106 N N 0.110 118.766 118.700 -0.073 0.000 2.309 106 N HA -0.205 4.536 4.740 0.002 0.000 0.182 106 N C 1.877 177.363 175.510 -0.040 0.000 1.018 106 N CA 0.790 53.805 53.050 -0.059 0.000 0.876 106 N CB 0.027 38.472 38.487 -0.069 0.000 0.972 106 N HN 0.010 nan 8.380 nan 0.000 0.434 107 R N -0.129 120.345 120.500 -0.044 0.000 2.115 107 R HA 0.086 4.427 4.340 0.002 0.000 0.226 107 R C 1.650 177.938 176.300 -0.021 0.000 1.100 107 R CA 0.769 56.852 56.100 -0.027 0.000 0.980 107 R CB -0.707 29.574 30.300 -0.032 0.000 0.875 107 R HN 0.258 nan 8.270 nan 0.000 0.445 108 L N -0.182 121.025 121.223 -0.027 0.000 2.162 108 L HA 0.157 4.498 4.340 0.002 0.000 0.205 108 L C -0.004 176.856 176.870 -0.017 0.000 1.086 108 L CA 1.347 56.175 54.840 -0.021 0.000 0.778 108 L CB -0.254 41.790 42.059 -0.024 0.000 0.928 108 L HN 0.164 nan 8.230 nan 0.000 0.446 109 N N -0.406 118.281 118.700 -0.021 0.000 2.844 109 N HA 0.240 4.981 4.740 0.002 0.000 0.268 109 N C -2.160 173.340 175.510 -0.017 0.000 1.574 109 N CA -1.880 51.160 53.050 -0.017 0.000 0.838 109 N CB 0.833 39.309 38.487 -0.019 0.000 1.177 109 N HN -0.001 nan 8.380 nan 0.000 0.495 110 P HA 0.001 nan 4.420 nan 0.000 0.226 110 P C 0.272 177.570 177.300 -0.003 0.000 1.153 110 P CA 0.739 63.834 63.100 -0.008 0.000 0.777 110 P CB 0.511 32.213 31.700 0.002 0.000 0.794 111 N N 0.084 118.784 118.700 0.000 0.000 2.446 111 N HA -0.043 4.698 4.740 0.002 0.000 0.179 111 N C 0.894 176.414 175.510 0.016 0.000 1.054 111 N CA 0.445 53.499 53.050 0.007 0.000 0.905 111 N CB -0.153 38.336 38.487 0.004 0.000 0.973 111 N HN 0.313 nan 8.380 nan 0.000 0.448 112 K N 1.172 121.577 120.400 0.008 0.000 2.368 112 K HA -0.028 4.293 4.320 0.002 0.000 0.282 112 K C -0.481 176.136 176.600 0.028 0.000 1.035 112 K CA -0.278 56.018 56.287 0.016 0.000 0.973 112 K CB 0.364 32.860 32.500 -0.007 0.000 0.957 112 K HN 0.033 nan 8.250 nan 0.000 0.474 113 H N 3.481 122.531 119.070 -0.033 0.000 2.646 113 H HA 0.155 4.712 4.556 0.002 0.000 0.325 113 H C 0.153 175.462 175.328 -0.032 0.000 1.075 113 H CA 0.375 56.399 56.048 -0.040 0.000 1.421 113 H CB 0.797 30.531 29.762 -0.048 0.000 1.461 113 H HN 0.708 nan 8.280 nan 0.000 0.525 114 R N 3.250 123.383 120.500 -0.611 0.000 2.507 114 R HA 0.228 4.569 4.340 0.002 0.000 0.230 114 R C 1.833 177.888 176.300 -0.409 0.000 0.897 114 R CA 0.516 56.381 56.100 -0.391 0.000 1.006 114 R CB 0.460 30.633 30.300 -0.211 0.000 1.341 114 R HN 0.577 nan 8.270 nan 0.000 0.604 115 A N 0.993 123.453 122.820 -0.601 0.000 1.972 115 A HA -0.110 4.211 4.320 0.002 0.000 0.219 115 A C 1.897 179.461 177.584 -0.034 0.000 1.169 115 A CA 1.769 53.720 52.037 -0.144 0.000 0.635 115 A CB -0.614 18.317 19.000 -0.116 0.000 0.810 115 A HN 0.158 nan 8.150 nan 0.000 0.446 116 T N -0.064 114.443 114.554 -0.079 0.000 2.674 116 T HA -0.111 4.240 4.350 0.002 0.000 0.265 116 T C 1.849 176.579 174.700 0.051 0.000 1.039 116 T CA 1.491 63.627 62.100 0.059 0.000 1.150 116 T CB -0.223 68.748 68.868 0.171 0.000 0.864 116 T HN 0.435 nan 8.240 nan 0.000 0.427 117 E N 1.190 121.399 120.200 0.015 0.000 2.106 117 E HA 0.026 4.377 4.350 0.002 0.000 0.192 117 E C 2.519 179.132 176.600 0.022 0.000 0.984 117 E CA 1.012 57.425 56.400 0.021 0.000 0.806 117 E CB -0.572 29.129 29.700 0.001 0.000 0.750 117 E HN 0.489 nan 8.360 nan 0.000 0.458 118 A N 0.897 123.719 122.820 0.003 0.000 1.902 118 A HA -0.192 4.129 4.320 0.002 0.000 0.217 118 A C 2.429 180.049 177.584 0.059 0.000 1.181 118 A CA 2.032 54.069 52.037 -0.001 0.000 0.623 118 A CB -0.660 18.316 19.000 -0.041 0.000 0.818 118 A HN 0.267 nan 8.150 nan 0.000 0.443 119 S N -0.963 114.835 115.700 0.163 0.000 2.368 119 S HA -0.197 4.274 4.470 0.002 0.000 0.225 119 S C 2.172 176.883 174.600 0.186 0.000 1.030 119 S CA 1.576 59.931 58.200 0.258 0.000 0.999 119 S CB -0.381 63.062 63.200 0.406 0.000 0.844 119 S HN 0.610 nan 8.310 nan 0.000 0.459 120 Q N 0.405 120.288 119.800 0.137 0.000 2.079 120 Q HA -0.079 4.262 4.340 0.002 0.000 0.200 120 Q C 2.271 178.319 176.000 0.080 0.000 0.974 120 Q CA 1.123 56.989 55.803 0.106 0.000 0.840 120 Q CB -0.787 28.001 28.738 0.084 0.000 0.898 120 Q HN 0.546 nan 8.270 nan 0.000 0.430 121 L N 1.031 122.293 121.223 0.064 0.000 2.012 121 L HA -0.124 4.217 4.340 0.002 0.000 0.210 121 L C 2.221 179.126 176.870 0.057 0.000 1.073 121 L CA 2.312 57.183 54.840 0.052 0.000 0.748 121 L CB -1.028 41.046 42.059 0.025 0.000 0.891 121 L HN 0.132 nan 8.230 nan 0.000 0.431 122 A N -1.638 121.218 122.820 0.060 0.000 1.940 122 A HA -0.211 4.110 4.320 0.002 0.000 0.219 122 A C 2.255 179.886 177.584 0.077 0.000 1.176 122 A CA 2.335 54.416 52.037 0.074 0.000 0.631 122 A CB -1.250 17.802 19.000 0.086 0.000 0.814 122 A HN 0.552 nan 8.150 nan 0.000 0.446 123 T N -0.452 114.146 114.554 0.074 0.000 2.708 123 T HA -0.118 4.233 4.350 0.002 0.000 0.266 123 T C 2.109 176.807 174.700 -0.002 0.000 1.037 123 T CA 1.271 63.390 62.100 0.033 0.000 1.146 123 T CB -0.227 68.661 68.868 0.033 0.000 0.865 123 T HN 0.316 nan 8.240 nan 0.000 0.435 124 R N 0.982 121.497 120.500 0.025 0.000 2.120 124 R HA -0.028 4.313 4.340 0.002 0.000 0.234 124 R C 2.616 178.945 176.300 0.048 0.000 1.123 124 R CA 1.187 57.304 56.100 0.027 0.000 0.975 124 R CB -1.362 28.971 30.300 0.055 0.000 0.866 124 R HN 0.410 nan 8.270 nan 0.000 0.446 125 T N 1.028 115.622 114.554 0.068 0.000 2.720 125 T HA -0.072 4.279 4.350 0.002 0.000 0.268 125 T C 1.284 176.052 174.700 0.114 0.000 1.037 125 T CA 0.948 63.110 62.100 0.102 0.000 1.144 125 T CB -0.122 68.800 68.868 0.091 0.000 0.864 125 T HN -0.061 nan 8.240 nan 0.000 0.444 129 F N 2.657 122.644 119.950 0.062 0.000 2.146 129 F HA -0.074 4.453 4.527 0.000 0.000 0.298 129 F C 1.887 177.611 175.800 -0.125 0.000 1.096 129 F CA 1.419 59.397 58.000 -0.036 0.000 1.275 129 F CB -0.144 38.877 39.000 0.035 0.000 1.008 129 F HN -0.144 nan 8.300 nan 0.000 0.480 130 V N 0.479 120.254 119.914 -0.232 0.000 2.343 130 V HA -0.230 3.891 4.120 0.002 0.000 0.247 130 V C 1.487 177.482 176.094 -0.166 0.000 1.051 130 V CA 1.694 63.800 62.300 -0.324 0.000 1.036 130 V CB -0.805 30.853 31.823 -0.275 0.000 0.654 130 V HN 0.378 nan 8.190 nan 0.000 0.451 134 E N 0.940 121.012 120.200 -0.213 0.000 2.606 134 E HA 0.305 4.656 4.350 0.002 0.000 0.224 134 E C 1.432 177.990 176.600 -0.071 0.000 0.930 134 E CA 0.442 56.783 56.400 -0.098 0.000 1.125 134 E CB 0.787 30.471 29.700 -0.028 0.000 1.123 134 E HN 0.532 nan 8.360 nan 0.000 0.522 135 G N 1.055 109.802 108.800 -0.088 0.000 2.939 135 G HA2 -0.067 3.894 3.960 0.002 0.000 0.210 135 G HA3 -0.067 3.894 3.960 0.002 0.000 0.210 135 G C 0.458 175.316 174.900 -0.070 0.000 1.160 135 G CA -0.280 44.774 45.100 -0.076 0.000 0.770 135 G HN 0.027 nan 8.290 nan 0.000 0.543 136 E N 1.018 121.176 120.200 -0.069 0.000 2.558 136 E HA 0.345 4.696 4.350 0.002 0.000 0.255 136 E C 1.080 177.653 176.600 -0.045 0.000 0.968 136 E CA 0.793 57.159 56.400 -0.055 0.000 0.939 136 E CB 0.116 29.784 29.700 -0.053 0.000 0.921 136 E HN 0.413 nan 8.360 nan 0.000 0.477 140 E N 0.494 120.647 120.200 -0.079 0.000 2.070 140 E HA -0.247 4.104 4.350 0.002 0.000 0.197 140 E C 1.454 177.981 176.600 -0.120 0.000 1.004 140 E CA 1.892 58.230 56.400 -0.103 0.000 0.805 140 E CB 0.152 29.810 29.700 -0.070 0.000 0.744 140 E HN 0.428 nan 8.360 nan 0.000 0.451 141 N N 0.459 119.110 118.700 -0.081 0.000 2.270 141 N HA -0.178 4.563 4.740 0.002 0.000 0.181 141 N C 1.334 176.798 175.510 -0.077 0.000 1.016 141 N CA 1.308 54.316 53.050 -0.070 0.000 0.870 141 N CB -0.454 38.009 38.487 -0.040 0.000 0.979 141 N HN 0.297 nan 8.380 nan 0.000 0.431 142 E N 0.174 120.329 120.200 -0.076 0.000 2.051 142 E HA -0.120 4.231 4.350 0.002 0.000 0.192 142 E C 1.861 178.393 176.600 -0.114 0.000 0.991 142 E CA 0.833 57.192 56.400 -0.068 0.000 0.799 142 E CB -0.194 29.472 29.700 -0.056 0.000 0.748 142 E HN 0.187 nan 8.360 nan 0.000 0.449 143 L N 0.794 121.903 121.223 -0.192 0.000 2.042 143 L HA -0.182 4.159 4.340 0.002 0.000 0.210 143 L C 2.192 178.738 176.870 -0.541 0.000 1.076 143 L CA 1.463 56.089 54.840 -0.356 0.000 0.749 143 L CB -0.304 41.501 42.059 -0.424 0.000 0.893 143 L HN -0.026 nan 8.230 nan 0.000 0.432 144 V N -0.430 119.238 119.914 -0.409 0.000 2.548 144 V HA -0.212 3.909 4.120 0.002 0.000 0.249 144 V C 2.676 178.722 176.094 -0.079 0.000 1.055 144 V CA 1.639 63.750 62.300 -0.315 0.000 1.065 144 V CB -0.650 31.082 31.823 -0.152 0.000 0.681 144 V HN 0.442 nan 8.190 nan 0.000 0.462 145 R N -0.371 120.104 120.500 -0.042 0.000 2.096 145 R HA -0.120 4.221 4.340 0.002 0.000 0.235 145 R C 2.255 178.639 176.300 0.140 0.000 1.127 145 R CA 1.380 57.518 56.100 0.064 0.000 0.968 145 R CB -0.552 29.790 30.300 0.069 0.000 0.861 145 R HN 0.406 nan 8.270 nan 0.000 0.440 146 V N 0.815 120.781 119.914 0.087 0.000 2.332 146 V HA -0.258 3.863 4.120 0.002 0.000 0.248 146 V C 2.130 178.430 176.094 0.343 0.000 1.055 146 V CA 1.684 64.099 62.300 0.191 0.000 1.038 146 V CB -0.579 31.329 31.823 0.142 0.000 0.651 146 V HN 0.147 nan 8.190 nan 0.000 0.450 147 F N 0.787 120.781 119.950 0.072 0.000 2.126 147 F HA -0.155 4.372 4.527 0.001 0.000 0.299 147 F C 2.534 178.350 175.800 0.026 0.000 1.096 147 F CA 1.829 59.858 58.000 0.049 0.000 1.255 147 F CB -1.038 37.968 39.000 0.010 0.000 0.997 147 F HN 0.284 nan 8.300 nan 0.000 0.479 148 E N -0.556 119.738 120.200 0.157 0.000 2.153 148 E HA -0.203 4.148 4.350 0.002 0.000 0.194 148 E C 1.592 178.026 176.600 -0.277 0.000 0.988 148 E CA 1.625 57.956 56.400 -0.114 0.000 0.811 148 E CB -0.318 29.221 29.700 -0.269 0.000 0.746 148 E HN 0.413 nan 8.360 nan 0.000 0.466 149 H N -1.449 117.701 119.070 0.133 0.000 2.672 149 H HA 0.098 4.655 4.556 0.002 0.000 0.277 149 H C -0.035 175.347 175.328 0.090 0.000 1.074 149 H CA -0.167 55.934 56.048 0.088 0.000 1.173 149 H CB -0.038 29.756 29.762 0.053 0.000 1.558 149 H HN 0.168 nan 8.280 nan 0.000 0.539 150 H N 3.880 123.040 119.070 0.150 0.000 2.848 150 H HA 0.022 4.579 4.556 0.001 0.000 0.317 150 H C -1.508 173.873 175.328 0.088 0.000 1.046 150 H CA -1.601 54.521 56.048 0.124 0.000 1.470 150 H CB 1.785 31.624 29.762 0.129 0.000 1.483 150 H HN 0.088 nan 8.280 nan 0.000 0.548 151 P HA -0.146 nan 4.420 nan 0.000 0.217 151 P C 1.812 179.226 177.300 0.191 0.000 1.150 151 P CA 0.850 63.994 63.100 0.075 0.000 0.832 151 P CB 0.410 32.102 31.700 -0.012 0.000 0.787 152 L N -1.389 120.074 121.223 0.399 0.000 2.083 152 L HA -0.145 4.196 4.340 0.002 0.000 0.209 152 L C 2.726 179.682 176.870 0.144 0.000 1.083 152 L CA 1.277 56.269 54.840 0.252 0.000 0.752 152 L CB -0.876 41.334 42.059 0.251 0.000 0.899 152 L HN -0.079 nan 8.230 nan 0.000 0.433 153 L N -0.816 120.495 121.223 0.148 0.000 2.131 153 L HA -0.117 4.224 4.340 0.002 0.000 0.206 153 L C 2.584 179.480 176.870 0.044 0.000 1.087 153 L CA 0.953 55.814 54.840 0.033 0.000 0.767 153 L CB -0.309 41.727 42.059 -0.039 0.000 0.917 153 L HN 0.136 nan 8.230 nan 0.000 0.441 154 K N -0.007 120.439 120.400 0.077 0.000 2.057 154 K HA -0.176 4.145 4.320 0.002 0.000 0.207 154 K C 1.644 178.277 176.600 0.054 0.000 1.049 154 K CA 1.547 57.865 56.287 0.051 0.000 0.931 154 K CB -0.165 32.371 32.500 0.060 0.000 0.714 154 K HN 0.222 nan 8.250 nan 0.000 0.440 155 D N 0.820 121.266 120.400 0.077 0.000 2.117 155 D HA -0.147 4.494 4.640 0.002 0.000 0.198 155 D C 1.585 177.961 176.300 0.125 0.000 0.982 155 D CA 1.199 55.252 54.000 0.088 0.000 0.828 155 D CB -0.329 40.518 40.800 0.078 0.000 0.967 155 D HN 0.177 nan 8.370 nan 0.000 0.464 156 D N 0.444 120.913 120.400 0.115 0.000 2.117 156 D HA -0.153 4.488 4.640 0.002 0.000 0.197 156 D C 1.904 178.282 176.300 0.129 0.000 0.987 156 D CA 1.114 55.221 54.000 0.178 0.000 0.829 156 D CB 0.137 41.009 40.800 0.120 0.000 0.961 156 D HN 0.025 nan 8.370 nan 0.000 0.460 157 K N -0.256 120.151 120.400 0.011 0.000 2.063 157 K HA -0.120 4.201 4.320 0.002 0.000 0.208 157 K C 2.130 178.651 176.600 -0.133 0.000 1.048 157 K CA 1.016 57.230 56.287 -0.122 0.000 0.928 157 K CB -0.127 32.300 32.500 -0.121 0.000 0.713 157 K HN 0.225 nan 8.250 nan 0.000 0.442 158 L N 0.229 121.444 121.223 -0.014 0.000 2.240 158 L HA -0.079 4.262 4.340 0.002 0.000 0.211 158 L C 2.307 179.228 176.870 0.086 0.000 1.106 158 L CA 0.414 55.263 54.840 0.016 0.000 0.793 158 L CB -0.374 41.713 42.059 0.046 0.000 0.927 158 L HN 0.232 nan 8.230 nan 0.000 0.446 159 F N 1.071 121.035 119.950 0.023 0.000 2.102 159 F HA -0.241 4.288 4.527 0.003 0.000 0.298 159 F C 2.517 178.388 175.800 0.117 0.000 1.105 159 F CA 1.606 59.645 58.000 0.066 0.000 1.239 159 F CB -0.388 38.646 39.000 0.056 0.000 0.991 159 F HN 0.031 nan 8.300 nan 0.000 0.474 160 Q N 0.126 119.699 119.800 -0.378 0.000 2.084 160 Q HA -0.218 4.123 4.340 0.002 0.000 0.202 160 Q C 2.493 178.532 176.000 0.066 0.000 0.978 160 Q CA 1.746 57.383 55.803 -0.276 0.000 0.844 160 Q CB -0.412 28.320 28.738 -0.009 0.000 0.898 160 Q HN 0.483 nan 8.270 nan 0.000 0.426 161 R N 0.736 121.192 120.500 -0.075 0.000 2.073 161 R HA -0.161 4.180 4.340 0.002 0.000 0.234 161 R C 1.502 177.872 176.300 0.116 0.000 1.134 161 R CA 1.746 57.888 56.100 0.070 0.000 0.952 161 R CB 0.009 30.262 30.300 -0.079 0.000 0.850 161 R HN 0.201 nan 8.270 nan 0.000 0.433 162 D N -0.338 120.109 120.400 0.078 0.000 2.123 162 D HA -0.142 4.499 4.640 0.002 0.000 0.196 162 D C 1.765 178.152 176.300 0.144 0.000 0.992 162 D CA 1.860 55.934 54.000 0.124 0.000 0.833 162 D CB -0.447 40.435 40.800 0.137 0.000 0.954 162 D HN 0.287 nan 8.370 nan 0.000 0.455 163 T N 0.788 115.399 114.554 0.095 0.000 2.701 163 T HA -0.077 4.274 4.350 0.002 0.000 0.263 163 T C 1.369 176.184 174.700 0.192 0.000 1.040 163 T CA 0.416 62.604 62.100 0.146 0.000 1.147 163 T CB -0.228 68.673 68.868 0.055 0.000 0.865 163 T HN -0.014 nan 8.240 nan 0.000 0.426 167 L N -0.676 120.692 121.223 0.240 0.000 2.093 167 L HA -0.111 4.230 4.340 0.002 0.000 0.208 167 L C 2.437 179.394 176.870 0.145 0.000 1.085 167 L CA 2.150 57.079 54.840 0.148 0.000 0.755 167 L CB -0.533 41.533 42.059 0.013 0.000 0.904 167 L HN 0.661 nan 8.230 nan 0.000 0.435 168 Y N -0.408 119.874 120.300 -0.029 0.000 2.181 168 Y HA -0.304 4.247 4.550 0.002 0.000 0.288 168 Y C 2.247 178.060 175.900 -0.144 0.000 1.146 168 Y CA 1.671 59.664 58.100 -0.177 0.000 1.164 168 Y CB -0.214 38.040 38.460 -0.344 0.000 0.982 168 Y HN 0.050 nan 8.280 nan 0.000 0.515 169 Y N -1.693 118.774 120.300 0.278 0.000 2.420 169 Y HA -0.053 4.498 4.550 0.002 0.000 0.292 169 Y C 0.619 176.741 175.900 0.371 0.000 1.119 169 Y CA 0.330 58.573 58.100 0.237 0.000 1.229 169 Y CB -0.890 37.778 38.460 0.346 0.000 1.026 169 Y HN 0.104 nan 8.280 nan 0.000 0.554 170 Y N 2.796 123.342 120.300 0.410 0.000 2.712 170 Y HA 0.239 4.790 4.550 0.002 0.000 0.333 170 Y C 0.096 176.171 175.900 0.291 0.000 1.225 170 Y CA -0.339 57.965 58.100 0.341 0.000 1.499 170 Y CB 0.261 38.883 38.460 0.270 0.000 1.288 170 Y HN -0.055 nan 8.280 nan 0.000 0.575 171 R N 2.937 123.147 120.500 -0.485 0.000 2.734 171 R HA 0.372 4.713 4.340 0.002 0.000 0.271 171 R C -1.375 174.601 176.300 -0.540 0.000 1.021 171 R CA -0.959 54.954 56.100 -0.312 0.000 0.893 171 R CB 1.531 31.813 30.300 -0.030 0.000 1.244 171 R HN 0.662 nan 8.270 nan 0.000 0.464 172 T N 1.659 116.075 114.554 -0.231 0.000 2.876 172 T HA 0.637 4.988 4.350 0.002 0.000 0.289 172 T C -2.205 172.469 174.700 -0.043 0.000 1.014 172 T CA -1.483 60.533 62.100 -0.139 0.000 0.986 172 T CB 1.288 70.119 68.868 -0.062 0.000 1.021 172 T HN 0.378 nan 8.240 nan 0.000 0.458 173 P HA 0.339 nan 4.420 nan 0.000 0.297 173 P C 0.729 178.026 177.300 -0.006 0.000 1.303 173 P CA -0.539 62.547 63.100 -0.023 0.000 0.753 173 P CB 0.734 32.433 31.700 -0.003 0.000 1.281 174 K N -0.034 120.375 120.400 0.014 0.000 2.127 174 K HA -0.255 4.066 4.320 0.002 0.000 0.208 174 K C 1.996 178.667 176.600 0.117 0.000 1.047 174 K CA 2.123 58.459 56.287 0.081 0.000 0.927 174 K CB -0.256 32.285 32.500 0.069 0.000 0.716 174 K HN 0.501 nan 8.250 nan 0.000 0.450 175 E N -0.322 119.913 120.200 0.058 0.000 2.085 175 E HA -0.229 4.122 4.350 0.002 0.000 0.194 175 E C 1.756 178.375 176.600 0.033 0.000 0.994 175 E CA 1.240 57.663 56.400 0.038 0.000 0.801 175 E CB -0.201 29.510 29.700 0.019 0.000 0.743 175 E HN 0.483 nan 8.360 nan 0.000 0.453 176 A N 0.411 123.253 122.820 0.037 0.000 1.930 176 A HA -0.130 4.191 4.320 0.002 0.000 0.217 176 A C 1.964 179.580 177.584 0.054 0.000 1.175 176 A CA 1.091 53.143 52.037 0.026 0.000 0.627 176 A CB -0.798 18.210 19.000 0.013 0.000 0.815 176 A HN 0.524 nan 8.150 nan 0.000 0.443 177 F N 0.719 120.626 119.950 -0.072 0.000 2.134 177 F HA -0.134 4.394 4.527 0.002 0.000 0.299 177 F C 1.802 177.596 175.800 -0.011 0.000 1.097 177 F CA 1.678 59.647 58.000 -0.052 0.000 1.264 177 F CB -0.331 38.617 39.000 -0.088 0.000 1.001 177 F HN 0.136 nan 8.300 nan 0.000 0.479 178 L N -0.171 120.964 121.223 -0.147 0.000 2.093 178 L HA -0.131 4.210 4.340 0.002 0.000 0.208 178 L C 2.797 179.551 176.870 -0.192 0.000 1.085 178 L CA 0.988 55.674 54.840 -0.257 0.000 0.755 178 L CB -1.142 40.867 42.059 -0.082 0.000 0.904 178 L HN 0.250 nan 8.230 nan 0.000 0.435 179 A N -0.242 122.518 122.820 -0.099 0.000 1.908 179 A HA -0.196 4.125 4.320 0.002 0.000 0.218 179 A C 2.210 179.754 177.584 -0.066 0.000 1.181 179 A CA 1.507 53.505 52.037 -0.065 0.000 0.627 179 A CB -0.291 18.689 19.000 -0.032 0.000 0.818 179 A HN 0.328 nan 8.150 nan 0.000 0.445 180 E N -0.005 120.152 120.200 -0.070 0.000 2.072 180 E HA -0.087 4.264 4.350 0.002 0.000 0.191 180 E C 2.096 178.719 176.600 0.038 0.000 0.985 180 E CA 0.628 57.033 56.400 0.009 0.000 0.801 180 E CB -0.506 29.235 29.700 0.070 0.000 0.750 180 E HN 0.634 nan 8.360 nan 0.000 0.452 181 L N 0.590 121.682 121.223 -0.219 0.000 2.046 181 L HA -0.177 4.164 4.340 0.002 0.000 0.208 181 L C 2.817 179.576 176.870 -0.185 0.000 1.077 181 L CA 1.253 55.871 54.840 -0.370 0.000 0.747 181 L CB -0.301 41.400 42.059 -0.598 0.000 0.896 181 L HN 0.116 nan 8.230 nan 0.000 0.432 182 R N 0.093 120.507 120.500 -0.142 0.000 2.073 182 R HA -0.178 4.163 4.340 0.002 0.000 0.234 182 R C 2.306 178.590 176.300 -0.026 0.000 1.134 182 R CA 1.493 57.546 56.100 -0.079 0.000 0.952 182 R CB -0.243 30.017 30.300 -0.067 0.000 0.850 182 R HN 0.324 nan 8.270 nan 0.000 0.433 183 A N 0.384 123.203 122.820 -0.001 0.000 1.908 183 A HA -0.115 4.206 4.320 0.002 0.000 0.218 183 A C 2.371 179.999 177.584 0.072 0.000 1.181 183 A CA 1.869 53.925 52.037 0.032 0.000 0.627 183 A CB -1.330 17.690 19.000 0.034 0.000 0.818 183 A HN 0.616 nan 8.150 nan 0.000 0.445 184 G N -0.672 108.209 108.800 0.134 0.000 2.418 184 G HA2 0.003 3.965 3.960 0.002 0.000 0.217 184 G HA3 0.003 3.965 3.960 0.002 0.000 0.217 184 G C 1.751 176.706 174.900 0.091 0.000 1.158 184 G CA 1.472 46.690 45.100 0.198 0.000 0.771 184 G HN 0.833 nan 8.290 nan 0.000 0.545 185 A N 1.121 123.956 122.820 0.026 0.000 1.933 185 A HA 0.301 4.622 4.320 0.002 0.000 0.218 185 A C 2.796 180.387 177.584 0.012 0.000 1.175 185 A CA 2.141 54.180 52.037 0.003 0.000 0.628 185 A CB -0.722 18.260 19.000 -0.030 0.000 0.814 185 A HN 0.783 nan 8.150 nan 0.000 0.444 186 A N -0.665 122.162 122.820 0.012 0.000 1.972 186 A HA -0.084 4.237 4.320 0.002 0.000 0.219 186 A C 1.232 178.827 177.584 0.019 0.000 1.169 186 A CA 1.568 53.611 52.037 0.011 0.000 0.635 186 A CB -0.563 18.442 19.000 0.008 0.000 0.810 186 A HN 0.844 nan 8.150 nan 0.000 0.446 187 N N -0.443 118.277 118.700 0.032 0.000 2.740 187 N HA -0.185 4.556 4.740 0.002 0.000 0.248 187 N C -0.720 174.804 175.510 0.023 0.000 1.062 187 N CA 1.144 54.215 53.050 0.034 0.000 0.704 187 N CB -1.763 36.742 38.487 0.029 0.000 0.968 187 N HN 0.534 nan 8.380 nan 0.000 0.547 188 D N -1.804 118.609 120.400 0.022 0.000 2.837 188 D HA -0.192 4.449 4.640 0.002 0.000 0.230 188 D C 1.106 177.413 176.300 0.010 0.000 1.152 188 D CA 1.975 55.984 54.000 0.015 0.000 0.736 188 D CB -1.486 39.322 40.800 0.014 0.000 1.084 188 D HN 1.110 nan 8.370 nan 0.000 0.429 189 G N -1.771 107.035 108.800 0.010 0.000 2.143 189 G HA2 -0.302 3.659 3.960 0.002 0.000 0.249 189 G HA3 -0.302 3.659 3.960 0.002 0.000 0.249 189 G C 0.290 175.194 174.900 0.007 0.000 0.981 189 G CA 0.263 45.367 45.100 0.007 0.000 0.665 189 G HN 0.574 nan 8.290 nan 0.000 0.528 190 V N 2.186 122.105 119.914 0.009 0.000 2.347 190 V HA 0.626 4.747 4.120 0.002 0.000 0.280 190 V C 1.091 177.191 176.094 0.009 0.000 1.021 190 V CA -0.093 62.212 62.300 0.008 0.000 0.847 190 V CB 1.277 33.106 31.823 0.009 0.000 0.990 190 V HN 0.872 nan 8.190 nan 0.000 0.444 191 S N 4.090 119.795 115.700 0.007 0.000 2.617 191 S HA 0.074 4.545 4.470 0.002 0.000 0.259 191 S C 1.325 175.930 174.600 0.008 0.000 1.301 191 S CA 0.136 58.340 58.200 0.007 0.000 0.984 191 S CB 0.361 63.564 63.200 0.005 0.000 0.954 191 S HN 0.838 nan 8.310 nan 0.000 0.572 192 N N 0.618 119.322 118.700 0.008 0.000 2.430 192 N HA -0.118 4.623 4.740 0.002 0.000 0.186 192 N C 1.032 176.547 175.510 0.008 0.000 1.032 192 N CA 1.151 54.206 53.050 0.009 0.000 0.893 192 N CB -0.859 37.633 38.487 0.008 0.000 0.957 192 N HN 0.683 nan 8.380 nan 0.000 0.442 193 L N -1.436 119.791 121.223 0.007 0.000 2.667 193 L HA 0.370 4.711 4.340 0.002 0.000 0.232 193 L C 1.137 178.011 176.870 0.007 0.000 1.138 193 L CA 0.188 55.032 54.840 0.007 0.000 0.921 193 L CB -0.232 41.831 42.059 0.006 0.000 1.180 193 L HN 0.329 nan 8.230 nan 0.000 0.487 194 G N 1.736 110.540 108.800 0.007 0.000 2.143 194 G HA2 -0.287 3.674 3.960 0.002 0.000 0.249 194 G HA3 -0.287 3.674 3.960 0.002 0.000 0.249 194 G C 0.098 175.002 174.900 0.006 0.000 0.981 194 G CA 0.452 45.556 45.100 0.007 0.000 0.665 194 G HN 0.382 nan 8.290 nan 0.000 0.528 195 I N -0.810 119.763 120.570 0.005 0.000 2.822 195 I HA 0.964 5.135 4.170 0.002 0.000 0.312 195 I C 0.095 176.215 176.117 0.004 0.000 1.011 195 I CA -1.177 60.126 61.300 0.004 0.000 1.105 195 I CB 2.159 40.161 38.000 0.004 0.000 1.291 195 I HN 0.728 nan 8.210 nan 0.000 0.474 196 S N 3.378 119.080 115.700 0.004 0.000 2.607 196 S HA 0.604 5.075 4.470 0.002 0.000 0.273 196 S C -0.927 173.674 174.600 0.003 0.000 1.148 196 S CA -0.888 57.314 58.200 0.003 0.000 0.833 196 S CB 1.192 64.395 63.200 0.004 0.000 1.130 196 S HN 0.915 nan 8.310 nan 0.000 0.470 197 L N 1.911 123.136 121.223 0.002 0.000 2.449 197 L HA 0.570 4.911 4.340 0.002 0.000 0.255 197 L C 0.826 177.697 176.870 0.001 0.000 1.167 197 L CA 0.153 54.994 54.840 0.002 0.000 1.090 197 L CB -0.528 41.532 42.059 0.001 0.000 1.385 197 L HN 1.052 nan 8.230 nan 0.000 0.411 198 E N 0.000 120.201 120.200 0.002 0.000 2.725 198 E HA 0.000 4.351 4.350 0.002 0.000 0.291 198 E CA 0.000 56.401 56.400 0.001 0.000 0.976 198 E CB 0.000 29.701 29.700 0.001 0.000 0.812 198 E HN 0.000 nan 8.360 nan 0.000 0.440