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 2x64_1_B DATA FIRST_RESID -1 DATA SEQUENCE HHMKLYIMPG ACSLADHILL RWSGSSFDLQ FLDHQSMKAP EYLALNPSGA DATA SEQUENCE VPALQVGDWV LTQNAAILNY ITDIAPAERG LSGDGSLKAR AEINRWIAFS DATA SEQUENCE NSDVHPMYWA LFGGTAYLQD PQMIARSQDN ARQKLRVLYQ RADAHLKHHN DATA SEQUENCE WLANGQRSGA DAYLYVTLRW AKKVGVDLSS LDALSAFFER MEADPGVQAA DATA SEQUENCE LQAEGLI 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 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.402 175.328 0.124 0.000 0.993 -1 H CA 0.000 56.084 56.048 0.060 0.000 1.023 -1 H CB 0.000 29.780 29.762 0.030 0.000 1.292 0 H N 0.661 119.856 119.070 0.209 0.000 2.502 0 H HA 0.309 4.864 4.556 -0.001 0.000 0.283 0 H C 0.372 175.806 175.328 0.176 0.000 1.015 0 H CA 1.008 57.161 56.048 0.176 0.000 1.298 0 H CB 0.388 30.237 29.762 0.144 0.000 1.411 0 H HN 0.054 nan 8.280 nan 0.000 0.556 1 M N 0.691 120.374 119.600 0.139 0.000 2.456 1 M HA 0.266 4.745 4.480 -0.001 0.000 0.324 1 M C -0.994 175.351 176.300 0.076 0.000 1.124 1 M CA -0.792 54.560 55.300 0.086 0.000 0.959 1 M CB 2.631 35.336 32.600 0.176 0.000 1.692 1 M HN -0.054 nan 8.290 nan 0.000 0.444 2 K N 2.806 123.218 120.400 0.020 0.000 2.463 2 K HA 0.573 4.893 4.320 -0.001 0.000 0.255 2 K C -1.971 174.576 176.600 -0.087 0.000 0.942 2 K CA -0.639 55.602 56.287 -0.076 0.000 0.814 2 K CB 1.615 34.026 32.500 -0.149 0.000 1.122 2 K HN 0.591 nan 8.250 nan 0.000 0.425 3 L N 5.379 126.506 121.223 -0.160 0.000 2.287 3 L HA 0.422 4.762 4.340 -0.001 0.000 0.287 3 L C -1.575 175.114 176.870 -0.301 0.000 1.022 3 L CA -0.277 54.463 54.840 -0.166 0.000 0.814 3 L CB 0.490 42.408 42.059 -0.235 0.000 1.217 3 L HN 0.565 nan 8.230 nan 0.000 0.420 4 Y N 6.358 126.566 120.300 -0.153 0.000 2.452 4 Y HA 0.442 4.991 4.550 -0.001 0.000 0.348 4 Y C 0.486 176.235 175.900 -0.253 0.000 0.985 4 Y CA -0.225 57.760 58.100 -0.193 0.000 1.214 4 Y CB 0.378 38.777 38.460 -0.101 0.000 1.136 4 Y HN 0.546 nan 8.280 nan 0.000 0.523 5 I N 0.671 121.074 120.570 -0.278 0.000 3.023 5 I HA 0.742 4.912 4.170 -0.001 0.000 0.312 5 I C -0.844 175.109 176.117 -0.272 0.000 1.056 5 I CA -1.419 59.700 61.300 -0.302 0.000 1.033 5 I CB 2.601 40.322 38.000 -0.465 0.000 1.233 5 I HN 0.528 nan 8.210 nan 0.000 0.462 6 M N 3.586 123.065 119.600 -0.201 0.000 2.263 6 M HA 0.564 5.044 4.480 -0.001 0.000 0.295 6 M C -2.733 173.510 176.300 -0.095 0.000 1.028 6 M CA -1.769 53.437 55.300 -0.156 0.000 0.921 6 M CB 2.307 34.795 32.600 -0.186 0.000 1.601 6 M HN 0.316 nan 8.290 nan 0.000 0.440 7 P HA 0.144 nan 4.420 nan 0.000 0.261 7 P C 0.550 177.881 177.300 0.051 0.000 1.183 7 P CA 1.369 64.497 63.100 0.047 0.000 0.761 7 P CB 0.440 32.215 31.700 0.126 0.000 0.785 8 G N 1.992 110.839 108.800 0.078 0.000 2.184 8 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.264 8 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.264 8 G C 0.567 175.599 174.900 0.219 0.000 0.975 8 G CA 0.136 45.318 45.100 0.135 0.000 0.642 8 G HN 0.846 nan 8.290 nan 0.000 0.536 9 A N -0.397 122.487 122.820 0.107 0.000 2.292 9 A HA 0.546 4.865 4.320 -0.001 0.000 0.265 9 A C 2.300 180.021 177.584 0.228 0.000 1.133 9 A CA 0.964 53.059 52.037 0.097 0.000 0.807 9 A CB -0.330 18.649 19.000 -0.036 0.000 1.102 9 A HN 1.701 nan 8.150 nan 0.000 0.502 10 C N -0.984 118.485 119.300 0.281 0.000 2.411 10 C HA -0.107 4.353 4.460 -0.001 0.000 0.279 10 C C 2.658 177.610 174.990 -0.063 0.000 1.288 10 C CA 1.145 60.267 59.018 0.174 0.000 1.764 10 C CB -2.160 25.734 27.740 0.257 0.000 1.974 10 C HN 0.986 nan 8.230 nan 0.000 0.498 11 S N 1.750 117.429 115.700 -0.035 0.000 2.465 11 S HA -0.181 4.289 4.470 -0.001 0.000 0.241 11 S C 1.591 176.137 174.600 -0.091 0.000 1.000 11 S CA 1.422 59.571 58.200 -0.086 0.000 0.964 11 S CB -0.834 62.314 63.200 -0.086 0.000 0.763 11 S HN 0.648 nan 8.310 nan 0.000 0.512 12 L N 1.927 123.119 121.223 -0.052 0.000 2.131 12 L HA 0.147 4.486 4.340 -0.001 0.000 0.210 12 L C 2.523 179.324 176.870 -0.115 0.000 1.092 12 L CA 1.377 56.197 54.840 -0.033 0.000 0.759 12 L CB -1.224 40.830 42.059 -0.009 0.000 0.903 12 L HN 0.332 nan 8.230 nan 0.000 0.435 13 A N -0.686 122.027 122.820 -0.179 0.000 1.902 13 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 13 A C 1.994 179.434 177.584 -0.239 0.000 1.181 13 A CA 1.891 53.791 52.037 -0.229 0.000 0.623 13 A CB -0.727 18.054 19.000 -0.365 0.000 0.818 13 A HN 0.591 nan 8.150 nan 0.000 0.443 14 D N -1.663 118.611 120.400 -0.209 0.000 2.149 14 D HA -0.142 4.497 4.640 -0.001 0.000 0.201 14 D C 1.706 177.870 176.300 -0.226 0.000 0.972 14 D CA 1.433 55.319 54.000 -0.190 0.000 0.835 14 D CB -0.466 40.239 40.800 -0.159 0.000 0.966 14 D HN 0.798 nan 8.370 nan 0.000 0.476 15 H N 0.906 119.775 119.070 -0.336 0.000 2.293 15 H HA -0.078 4.478 4.556 -0.001 0.000 0.300 15 H C 2.449 177.535 175.328 -0.402 0.000 1.082 15 H CA 0.836 56.653 56.048 -0.384 0.000 1.308 15 H CB 0.089 29.699 29.762 -0.253 0.000 1.375 15 H HN -0.001 nan 8.280 nan 0.000 0.495 16 I N 0.247 120.591 120.570 -0.376 0.000 2.163 16 I HA -0.291 3.879 4.170 -0.001 0.000 0.243 16 I C 2.533 178.157 176.117 -0.822 0.000 1.085 16 I CA 0.894 61.791 61.300 -0.672 0.000 1.347 16 I CB -0.181 37.365 38.000 -0.758 0.000 1.044 16 I HN 0.287 nan 8.210 nan 0.000 0.408 17 L N 0.402 121.269 121.223 -0.594 0.000 2.046 17 L HA -0.189 4.151 4.340 -0.001 0.000 0.208 17 L C 2.312 179.078 176.870 -0.173 0.000 1.077 17 L CA 1.707 56.341 54.840 -0.343 0.000 0.747 17 L CB -0.428 41.529 42.059 -0.170 0.000 0.896 17 L HN 0.135 nan 8.230 nan 0.000 0.432 18 L N -0.948 120.118 121.223 -0.261 0.000 2.042 18 L HA -0.260 4.080 4.340 -0.001 0.000 0.210 18 L C 2.762 179.593 176.870 -0.065 0.000 1.076 18 L CA 1.458 56.125 54.840 -0.287 0.000 0.749 18 L CB -0.389 41.166 42.059 -0.839 0.000 0.893 18 L HN 0.246 nan 8.230 nan 0.000 0.432 19 R N -1.484 118.994 120.500 -0.037 0.000 2.075 19 R HA -0.177 4.163 4.340 -0.001 0.000 0.232 19 R C 2.090 178.530 176.300 0.233 0.000 1.126 19 R CA 1.440 57.640 56.100 0.166 0.000 0.963 19 R CB -0.352 30.009 30.300 0.101 0.000 0.858 19 R HN 0.360 nan 8.270 nan 0.000 0.435 20 W N 0.924 122.205 121.300 -0.032 0.000 2.402 20 W HA -0.078 4.581 4.660 -0.001 0.000 0.286 20 W C 2.551 179.047 176.519 -0.039 0.000 1.221 20 W CA 1.214 58.524 57.345 -0.059 0.000 1.257 20 W CB -1.036 28.362 29.460 -0.103 0.000 1.120 20 W HN 0.160 nan 8.180 nan 0.000 0.551 21 S N -0.626 115.195 115.700 0.201 0.000 2.453 21 S HA 0.136 4.606 4.470 -0.001 0.000 0.231 21 S C 1.870 176.533 174.600 0.106 0.000 1.005 21 S CA 1.210 59.479 58.200 0.115 0.000 0.949 21 S CB -0.443 62.802 63.200 0.074 0.000 0.774 21 S HN 0.497 nan 8.310 nan 0.000 0.510 22 G N 0.398 109.282 108.800 0.140 0.000 2.159 22 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.256 22 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.256 22 G C 0.169 175.158 174.900 0.148 0.000 0.977 22 G CA 0.284 45.463 45.100 0.131 0.000 0.652 22 G HN 0.677 nan 8.290 nan 0.000 0.531 23 S N 0.257 116.067 115.700 0.184 0.000 2.585 23 S HA 0.567 5.037 4.470 -0.001 0.000 0.273 23 S C 0.836 175.630 174.600 0.322 0.000 1.339 23 S CA 0.224 58.553 58.200 0.215 0.000 1.028 23 S CB 1.152 64.471 63.200 0.199 0.000 0.906 23 S HN 0.516 nan 8.310 nan 0.000 0.528 24 S N 2.125 117.970 115.700 0.241 0.000 2.586 24 S HA 0.741 5.210 4.470 -0.001 0.000 0.274 24 S C -0.491 174.276 174.600 0.278 0.000 1.281 24 S CA -0.537 57.755 58.200 0.153 0.000 1.035 24 S CB 0.084 63.343 63.200 0.098 0.000 0.962 24 S HN 0.576 nan 8.310 nan 0.000 0.512 25 F N -1.050 118.928 119.950 0.046 0.000 2.703 25 F HA 0.554 5.081 4.527 -0.001 0.000 0.308 25 F C -1.383 174.378 175.800 -0.065 0.000 1.126 25 F CA -1.189 56.810 58.000 -0.002 0.000 0.959 25 F CB 0.871 39.857 39.000 -0.024 0.000 1.297 25 F HN 0.261 nan 8.300 nan 0.000 0.441 26 D N 2.126 122.512 120.400 -0.024 0.000 2.217 26 D HA 0.597 5.237 4.640 -0.001 0.000 0.248 26 D C -0.757 175.503 176.300 -0.068 0.000 1.008 26 D CA -0.223 53.676 54.000 -0.167 0.000 0.914 26 D CB 2.641 43.252 40.800 -0.315 0.000 1.182 26 D HN 0.530 nan 8.370 nan 0.000 0.451 27 L N 1.263 122.416 121.223 -0.116 0.000 2.317 27 L HA 0.327 4.667 4.340 -0.001 0.000 0.281 27 L C -0.176 176.551 176.870 -0.239 0.000 1.024 27 L CA -0.673 54.036 54.840 -0.217 0.000 0.810 27 L CB 1.555 43.473 42.059 -0.234 0.000 1.240 27 L HN 0.162 nan 8.230 nan 0.000 0.427 28 Q N 2.674 122.218 119.800 -0.427 0.000 2.339 28 Q HA 0.421 4.761 4.340 -0.001 0.000 0.268 28 Q C -1.482 174.351 176.000 -0.277 0.000 1.027 28 Q CA -0.305 55.288 55.803 -0.351 0.000 0.759 28 Q CB 0.938 29.235 28.738 -0.735 0.000 1.244 28 Q HN 0.310 nan 8.270 nan 0.000 0.464 29 F N 4.096 123.938 119.950 -0.180 0.000 2.467 29 F HA 0.361 4.888 4.527 -0.001 0.000 0.362 29 F C -0.087 175.636 175.800 -0.130 0.000 1.090 29 F CA -0.050 57.869 58.000 -0.135 0.000 1.202 29 F CB 0.450 39.391 39.000 -0.099 0.000 1.113 29 F HN 0.411 nan 8.300 nan 0.000 0.541 30 L N 3.369 124.572 121.223 -0.033 0.000 2.341 30 L HA 0.525 4.865 4.340 -0.001 0.000 0.267 30 L C -0.422 176.393 176.870 -0.093 0.000 1.009 30 L CA -1.011 53.769 54.840 -0.099 0.000 0.819 30 L CB 1.904 43.807 42.059 -0.259 0.000 1.323 30 L HN 0.461 nan 8.230 nan 0.000 0.425 31 D N -1.225 119.121 120.400 -0.090 0.000 2.442 31 D HA 0.232 4.871 4.640 -0.001 0.000 0.254 31 D C 0.576 176.808 176.300 -0.114 0.000 1.069 31 D CA -0.547 53.392 54.000 -0.102 0.000 1.017 31 D CB 1.215 42.002 40.800 -0.023 0.000 1.172 31 D HN 0.492 nan 8.370 nan 0.000 0.561 32 H N 0.049 119.114 119.070 -0.009 0.000 2.521 32 H HA -0.056 4.499 4.556 -0.001 0.000 0.286 32 H C 1.478 176.804 175.328 -0.002 0.000 1.034 32 H CA 0.972 57.015 56.048 -0.009 0.000 1.278 32 H CB 0.616 30.377 29.762 -0.002 0.000 1.386 32 H HN 0.376 nan 8.280 nan 0.000 0.567 33 Q N 0.359 120.220 119.800 0.101 0.000 2.107 33 Q HA -0.065 4.275 4.340 -0.001 0.000 0.195 33 Q C 2.311 178.338 176.000 0.044 0.000 0.964 33 Q CA 1.164 57.006 55.803 0.064 0.000 0.833 33 Q CB 0.306 29.074 28.738 0.051 0.000 0.910 33 Q HN 0.445 nan 8.270 nan 0.000 0.465 34 S N -0.165 115.546 115.700 0.020 0.000 2.507 34 S HA -0.089 4.381 4.470 -0.001 0.000 0.235 34 S C 1.823 176.426 174.600 0.005 0.000 0.988 34 S CA 0.640 58.847 58.200 0.012 0.000 0.944 34 S CB -0.168 63.031 63.200 -0.003 0.000 0.762 34 S HN 0.293 nan 8.310 nan 0.000 0.526 35 M N 0.913 120.507 119.600 -0.010 0.000 2.349 35 M HA 0.033 4.513 4.480 -0.001 0.000 0.266 35 M C 1.435 177.850 176.300 0.192 0.000 1.076 35 M CA 0.859 56.175 55.300 0.027 0.000 1.126 35 M CB 0.076 32.677 32.600 0.003 0.000 1.392 35 M HN 0.261 nan 8.290 nan 0.000 0.440 36 K N -0.457 120.010 120.400 0.112 0.000 2.358 36 K HA 0.426 4.745 4.320 -0.001 0.000 0.197 36 K C 0.371 177.012 176.600 0.068 0.000 1.025 36 K CA 0.370 56.707 56.287 0.083 0.000 1.104 36 K CB -0.196 32.337 32.500 0.055 0.000 0.855 36 K HN 0.449 nan 8.250 nan 0.000 0.531 37 A N 2.174 125.044 122.820 0.084 0.000 2.407 37 A HA 0.411 4.731 4.320 -0.001 0.000 0.248 37 A C -1.536 176.085 177.584 0.062 0.000 1.082 37 A CA -1.187 50.890 52.037 0.066 0.000 0.785 37 A CB 0.166 19.207 19.000 0.069 0.000 1.020 37 A HN 0.077 nan 8.150 nan 0.000 0.489 38 P HA -0.012 nan 4.420 nan 0.000 0.220 38 P C 1.599 178.906 177.300 0.012 0.000 1.148 38 P CA 1.841 64.949 63.100 0.014 0.000 0.803 38 P CB 0.141 31.845 31.700 0.007 0.000 0.782 39 E N -0.645 119.581 120.200 0.042 0.000 2.051 39 E HA -0.252 4.098 4.350 -0.001 0.000 0.192 39 E C 1.931 178.565 176.600 0.055 0.000 0.991 39 E CA 1.375 57.805 56.400 0.050 0.000 0.799 39 E CB -1.889 27.856 29.700 0.075 0.000 0.748 39 E HN 0.356 nan 8.360 nan 0.000 0.449 40 Y N 0.317 120.588 120.300 -0.048 0.000 2.337 40 Y HA 0.177 4.727 4.550 -0.000 0.000 0.293 40 Y C 2.144 177.966 175.900 -0.130 0.000 1.123 40 Y CA 0.991 59.023 58.100 -0.113 0.000 1.201 40 Y CB -0.017 38.394 38.460 -0.082 0.000 1.011 40 Y HN 0.149 nan 8.280 nan 0.000 0.545 41 L N -0.361 120.776 121.223 -0.143 0.000 2.275 41 L HA -0.159 4.181 4.340 -0.001 0.000 0.215 41 L C 2.542 179.283 176.870 -0.216 0.000 1.119 41 L CA 0.928 55.648 54.840 -0.199 0.000 0.790 41 L CB -0.652 41.361 42.059 -0.077 0.000 0.919 41 L HN 0.335 nan 8.230 nan 0.000 0.443 42 A N -0.120 122.594 122.820 -0.176 0.000 1.968 42 A HA -0.052 4.267 4.320 -0.001 0.000 0.217 42 A C 2.156 179.614 177.584 -0.209 0.000 1.169 42 A CA 0.987 52.936 52.037 -0.147 0.000 0.638 42 A CB -0.235 18.712 19.000 -0.088 0.000 0.812 42 A HN 0.361 nan 8.150 nan 0.000 0.446 43 L N -1.201 119.823 121.223 -0.331 0.000 2.102 43 L HA 0.088 4.428 4.340 -0.001 0.000 0.202 43 L C 0.744 177.318 176.870 -0.494 0.000 1.076 43 L CA 0.686 55.280 54.840 -0.410 0.000 0.761 43 L CB -0.178 41.564 42.059 -0.529 0.000 0.921 43 L HN 0.346 nan 8.230 nan 0.000 0.444 44 N N -0.399 117.871 118.700 -0.716 0.000 2.573 44 N HA 0.215 4.955 4.740 -0.001 0.000 0.262 44 N C -2.220 173.033 175.510 -0.428 0.000 1.029 44 N CA -2.080 50.619 53.050 -0.586 0.000 0.882 44 N CB 1.605 39.675 38.487 -0.694 0.000 1.204 44 N HN -0.226 nan 8.380 nan 0.000 0.519 45 P HA -0.001 nan 4.420 nan 0.000 0.222 45 P C 0.713 177.935 177.300 -0.130 0.000 1.147 45 P CA 0.823 63.820 63.100 -0.171 0.000 0.790 45 P CB 0.384 32.008 31.700 -0.126 0.000 0.780 46 S N -0.886 114.737 115.700 -0.129 0.000 2.474 46 S HA 0.102 4.572 4.470 -0.001 0.000 0.235 46 S C 1.583 176.155 174.600 -0.047 0.000 0.997 46 S CA 0.943 59.094 58.200 -0.082 0.000 0.949 46 S CB -1.283 61.874 63.200 -0.072 0.000 0.766 46 S HN 0.367 nan 8.310 nan 0.000 0.517 47 G N 1.391 110.164 108.800 -0.045 0.000 2.323 47 G HA2 -0.039 3.920 3.960 -0.001 0.000 0.292 47 G HA3 -0.039 3.920 3.960 -0.001 0.000 0.292 47 G C -0.100 174.894 174.900 0.156 0.000 1.040 47 G CA 0.234 45.382 45.100 0.080 0.000 0.942 47 G HN 0.921 nan 8.290 nan 0.000 0.506 48 A N -1.393 121.536 122.820 0.183 0.000 2.539 48 A HA 0.986 5.306 4.320 -0.001 0.000 0.296 48 A C 0.109 177.803 177.584 0.184 0.000 1.073 48 A CA -0.068 52.054 52.037 0.141 0.000 0.700 48 A CB 1.930 20.968 19.000 0.063 0.000 1.296 48 A HN 1.873 nan 8.150 nan 0.000 0.405 49 V N -0.558 119.413 119.914 0.095 0.000 2.716 49 V HA 0.835 4.955 4.120 -0.001 0.000 0.304 49 V C -2.439 173.688 176.094 0.056 0.000 1.053 49 V CA -1.888 60.450 62.300 0.062 0.000 0.984 49 V CB 1.010 32.813 31.823 -0.034 0.000 1.021 49 V HN 0.794 nan 8.190 nan 0.000 0.467 50 P HA 0.656 nan 4.420 nan 0.000 0.278 50 P C -0.871 176.454 177.300 0.042 0.000 1.258 50 P CA -0.440 62.671 63.100 0.018 0.000 0.811 50 P CB 1.661 33.340 31.700 -0.036 0.000 1.063 51 A N 1.234 124.101 122.820 0.077 0.000 2.427 51 A HA 0.591 4.910 4.320 -0.001 0.000 0.298 51 A C -1.671 175.962 177.584 0.082 0.000 1.036 51 A CA -0.586 51.468 52.037 0.028 0.000 0.701 51 A CB 1.065 20.071 19.000 0.010 0.000 1.250 51 A HN 0.493 nan 8.150 nan 0.000 0.412 52 L N 1.560 122.741 121.223 -0.070 0.000 2.319 52 L HA 0.539 4.878 4.340 -0.001 0.000 0.281 52 L C -0.152 176.630 176.870 -0.148 0.000 1.005 52 L CA 0.017 54.817 54.840 -0.068 0.000 0.828 52 L CB 1.628 43.622 42.059 -0.109 0.000 1.227 52 L HN 0.788 nan 8.230 nan 0.000 0.415 53 Q N 3.807 123.615 119.800 0.012 0.000 2.303 53 Q HA 0.545 4.884 4.340 -0.001 0.000 0.257 53 Q C -1.500 174.488 176.000 -0.021 0.000 0.941 53 Q CA -0.591 55.204 55.803 -0.012 0.000 0.931 53 Q CB 1.379 30.210 28.738 0.156 0.000 1.215 53 Q HN 0.605 nan 8.270 nan 0.000 0.437 54 V N 5.011 124.916 119.914 -0.015 0.000 2.266 54 V HA 0.482 4.602 4.120 -0.001 0.000 0.271 54 V C 0.845 176.943 176.094 0.007 0.000 1.032 54 V CA 0.248 62.549 62.300 0.001 0.000 0.806 54 V CB 0.021 31.983 31.823 0.233 0.000 1.052 54 V HN 1.118 nan 8.190 nan 0.000 0.449 55 G N 4.289 113.009 108.800 -0.133 0.000 2.557 55 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.292 55 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.292 55 G C 0.617 175.555 174.900 0.063 0.000 1.162 55 G CA 1.131 46.228 45.100 -0.006 0.000 0.964 55 G HN 0.825 nan 8.290 nan 0.000 0.541 56 D N -0.430 120.032 120.400 0.104 0.000 2.346 56 D HA 0.398 5.038 4.640 -0.001 0.000 0.206 56 D C 1.031 177.413 176.300 0.136 0.000 1.001 56 D CA 0.937 54.997 54.000 0.099 0.000 0.871 56 D CB 0.016 40.869 40.800 0.088 0.000 0.943 56 D HN 0.755 nan 8.370 nan 0.000 0.518 57 W N 1.095 122.367 121.300 -0.046 0.000 2.304 57 W HA 0.431 5.093 4.660 0.002 0.000 0.313 57 W C -0.610 175.858 176.519 -0.085 0.000 1.323 57 W CA -0.806 56.497 57.345 -0.070 0.000 1.223 57 W CB 0.974 30.385 29.460 -0.082 0.000 1.237 57 W HN -0.019 nan 8.180 nan 0.000 0.535 58 V N 9.107 128.723 119.914 -0.497 0.000 2.334 58 V HA 0.259 4.378 4.120 -0.001 0.000 0.281 58 V C -0.406 175.143 176.094 -0.909 0.000 1.016 58 V CA -1.052 60.898 62.300 -0.582 0.000 0.832 58 V CB 0.741 32.348 31.823 -0.360 0.000 0.999 58 V HN 0.418 nan 8.190 nan 0.000 0.439 59 L N 5.153 125.754 121.223 -1.036 0.000 2.325 59 L HA 0.647 4.987 4.340 -0.001 0.000 0.279 59 L C 1.097 177.712 176.870 -0.424 0.000 1.054 59 L CA 0.861 55.179 54.840 -0.872 0.000 0.804 59 L CB 1.983 43.402 42.059 -1.067 0.000 1.200 59 L HN 0.810 nan 8.230 nan 0.000 0.436 60 T N -0.678 113.715 114.554 -0.268 0.000 2.964 60 T HA 0.242 4.592 4.350 -0.001 0.000 0.250 60 T C 0.544 175.198 174.700 -0.075 0.000 0.982 60 T CA -0.236 61.769 62.100 -0.157 0.000 0.959 60 T CB 0.064 68.841 68.868 -0.151 0.000 1.141 60 T HN 0.490 nan 8.240 nan 0.000 0.494 61 Q N 1.873 121.642 119.800 -0.051 0.000 2.261 61 Q HA 0.375 4.715 4.340 -0.001 0.000 0.252 61 Q C 0.488 176.505 176.000 0.028 0.000 0.915 61 Q CA -0.107 55.702 55.803 0.009 0.000 0.915 61 Q CB 1.569 30.327 28.738 0.033 0.000 1.204 61 Q HN 0.367 nan 8.270 nan 0.000 0.421 62 N N 1.927 120.659 118.700 0.053 0.000 2.037 62 N HA -0.284 4.455 4.740 -0.001 0.000 0.196 62 N C 1.571 177.129 175.510 0.079 0.000 1.034 62 N CA 2.213 55.279 53.050 0.028 0.000 0.861 62 N CB 0.077 38.573 38.487 0.014 0.000 1.039 62 N HN 0.715 nan 8.380 nan 0.000 0.427 63 A N 0.207 123.125 122.820 0.163 0.000 1.908 63 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 63 A C 2.269 179.933 177.584 0.134 0.000 1.181 63 A CA 1.989 54.133 52.037 0.179 0.000 0.627 63 A CB -1.134 17.970 19.000 0.173 0.000 0.818 63 A HN 0.469 nan 8.150 nan 0.000 0.445 64 A N -0.226 122.657 122.820 0.106 0.000 1.898 64 A HA -0.016 4.303 4.320 -0.001 0.000 0.216 64 A C 2.124 179.785 177.584 0.130 0.000 1.181 64 A CA 1.425 53.528 52.037 0.110 0.000 0.620 64 A CB -0.579 18.465 19.000 0.074 0.000 0.819 64 A HN 0.489 nan 8.150 nan 0.000 0.442 65 I N -0.247 120.368 120.570 0.075 0.000 2.179 65 I HA -0.268 3.901 4.170 -0.001 0.000 0.242 65 I C 2.398 178.586 176.117 0.117 0.000 1.088 65 I CA 1.176 62.522 61.300 0.078 0.000 1.357 65 I CB -0.402 37.593 38.000 -0.009 0.000 1.051 65 I HN 0.276 nan 8.210 nan 0.000 0.409 66 L N 0.397 121.668 121.223 0.080 0.000 2.042 66 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 66 L C 2.367 179.303 176.870 0.111 0.000 1.076 66 L CA 1.374 56.261 54.840 0.079 0.000 0.749 66 L CB -0.741 41.375 42.059 0.096 0.000 0.893 66 L HN 0.360 nan 8.230 nan 0.000 0.432 67 N N -0.911 117.874 118.700 0.141 0.000 2.188 67 N HA -0.215 4.525 4.740 -0.001 0.000 0.184 67 N C 1.821 177.422 175.510 0.152 0.000 1.018 67 N CA 1.170 54.304 53.050 0.140 0.000 0.858 67 N CB -0.161 38.412 38.487 0.144 0.000 0.989 67 N HN 0.304 nan 8.380 nan 0.000 0.426 68 Y N 2.034 122.391 120.300 0.094 0.000 2.145 68 Y HA -0.087 4.462 4.550 -0.001 0.000 0.286 68 Y C 2.245 178.202 175.900 0.096 0.000 1.145 68 Y CA 1.337 59.508 58.100 0.118 0.000 1.148 68 Y CB -0.471 38.084 38.460 0.159 0.000 0.981 68 Y HN -0.055 nan 8.280 nan 0.000 0.507 69 I N -0.623 119.964 120.570 0.029 0.000 2.163 69 I HA -0.382 3.788 4.170 -0.001 0.000 0.243 69 I C 2.238 178.318 176.117 -0.063 0.000 1.085 69 I CA 1.937 63.211 61.300 -0.044 0.000 1.347 69 I CB -0.888 37.117 38.000 0.009 0.000 1.044 69 I HN 0.211 nan 8.210 nan 0.000 0.408 70 T N 0.117 114.667 114.554 -0.005 0.000 2.684 70 T HA -0.207 4.143 4.350 -0.001 0.000 0.267 70 T C 1.547 176.231 174.700 -0.027 0.000 1.036 70 T CA 1.786 63.893 62.100 0.011 0.000 1.148 70 T CB -0.374 68.525 68.868 0.052 0.000 0.863 70 T HN 0.315 nan 8.240 nan 0.000 0.436 71 D N 1.156 121.522 120.400 -0.058 0.000 2.144 71 D HA -0.052 4.587 4.640 -0.001 0.000 0.199 71 D C 2.063 178.290 176.300 -0.122 0.000 0.984 71 D CA 0.820 54.776 54.000 -0.073 0.000 0.834 71 D CB -0.332 40.438 40.800 -0.051 0.000 0.955 71 D HN 0.615 nan 8.370 nan 0.000 0.465 72 I N -1.958 118.478 120.570 -0.223 0.000 3.226 72 I HA 0.220 4.390 4.170 -0.001 0.000 0.277 72 I C 0.985 177.055 176.117 -0.079 0.000 1.243 72 I CA -0.162 61.026 61.300 -0.185 0.000 1.459 72 I CB -0.118 37.699 38.000 -0.306 0.000 1.093 72 I HN -0.234 nan 8.210 nan 0.000 0.453 73 A N 2.676 125.463 122.820 -0.056 0.000 2.511 73 A HA 0.421 4.741 4.320 -0.001 0.000 0.242 73 A C -2.181 175.398 177.584 -0.008 0.000 1.069 73 A CA -0.916 51.114 52.037 -0.013 0.000 0.763 73 A CB -0.844 18.160 19.000 0.005 0.000 1.001 73 A HN 0.201 nan 8.150 nan 0.000 0.498 74 P HA 0.230 nan 4.420 nan 0.000 0.268 74 P C 0.873 178.170 177.300 -0.005 0.000 1.204 74 P CA 0.498 63.597 63.100 -0.001 0.000 0.768 74 P CB 0.856 32.558 31.700 0.003 0.000 0.842 75 A N 4.073 126.889 122.820 -0.006 0.000 1.997 75 A HA -0.255 4.064 4.320 -0.001 0.000 0.221 75 A C 1.823 179.398 177.584 -0.015 0.000 1.172 75 A CA 1.818 53.850 52.037 -0.008 0.000 0.645 75 A CB -0.996 18.001 19.000 -0.005 0.000 0.813 75 A HN 0.716 nan 8.150 nan 0.000 0.454 76 E N -0.518 119.673 120.200 -0.015 0.000 2.333 76 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 76 E C 1.480 178.060 176.600 -0.034 0.000 1.007 76 E CA 0.761 57.148 56.400 -0.022 0.000 0.845 76 E CB -0.379 29.311 29.700 -0.016 0.000 0.766 76 E HN 0.485 nan 8.360 nan 0.000 0.507 77 R N 0.482 120.964 120.500 -0.031 0.000 2.235 77 R HA -0.003 4.337 4.340 -0.001 0.000 0.213 77 R C 1.402 177.653 176.300 -0.081 0.000 1.059 77 R CA 0.868 56.941 56.100 -0.045 0.000 0.997 77 R CB -0.687 29.606 30.300 -0.011 0.000 0.884 77 R HN 0.452 nan 8.270 nan 0.000 0.462 78 G N 1.412 110.173 108.800 -0.065 0.000 2.273 78 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.280 78 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.280 78 G C 0.540 175.389 174.900 -0.085 0.000 1.047 78 G CA 0.347 45.401 45.100 -0.078 0.000 0.869 78 G HN 0.350 nan 8.290 nan 0.000 0.502 79 L N 0.266 121.464 121.223 -0.042 0.000 2.585 79 L HA 0.201 4.540 4.340 -0.001 0.000 0.226 79 L C 2.186 179.070 176.870 0.023 0.000 1.113 79 L CA 1.072 55.907 54.840 -0.007 0.000 0.876 79 L CB 0.294 42.379 42.059 0.043 0.000 1.072 79 L HN 0.463 nan 8.230 nan 0.000 0.468 80 S N -1.541 114.168 115.700 0.015 0.000 2.593 80 S HA 0.433 4.903 4.470 -0.001 0.000 0.236 80 S C 1.121 175.740 174.600 0.031 0.000 0.991 80 S CA 0.073 58.291 58.200 0.031 0.000 0.963 80 S CB 0.523 63.739 63.200 0.026 0.000 0.865 80 S HN 0.440 nan 8.310 nan 0.000 0.488 81 G N 3.522 112.333 108.800 0.019 0.000 2.583 81 G HA2 -0.412 3.547 3.960 -0.001 0.000 0.292 81 G HA3 -0.412 3.547 3.960 -0.001 0.000 0.292 81 G C 0.255 175.166 174.900 0.018 0.000 1.203 81 G CA 0.604 45.718 45.100 0.023 0.000 0.987 81 G HN 0.697 nan 8.290 nan 0.000 0.554 82 D N 1.112 121.528 120.400 0.027 0.000 2.349 82 D HA 0.376 5.016 4.640 -0.001 0.000 0.224 82 D C 1.892 178.205 176.300 0.021 0.000 1.029 82 D CA 1.349 55.362 54.000 0.022 0.000 0.879 82 D CB -0.468 40.347 40.800 0.025 0.000 0.906 82 D HN 2.205 nan 8.370 nan 0.000 0.528 83 G N 0.114 108.930 108.800 0.025 0.000 2.162 83 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.260 83 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.260 83 G C 0.497 175.414 174.900 0.028 0.000 0.976 83 G CA 0.612 45.727 45.100 0.025 0.000 0.655 83 G HN 0.841 nan 8.290 nan 0.000 0.533 84 S N -0.675 115.043 115.700 0.031 0.000 2.617 84 S HA 0.628 5.097 4.470 -0.001 0.000 0.259 84 S C 1.734 176.355 174.600 0.035 0.000 1.301 84 S CA -0.050 58.169 58.200 0.031 0.000 0.984 84 S CB 1.077 64.296 63.200 0.031 0.000 0.954 84 S HN 0.414 nan 8.310 nan 0.000 0.572 85 L N 0.575 121.817 121.223 0.032 0.000 2.046 85 L HA -0.078 4.262 4.340 -0.001 0.000 0.208 85 L C 2.843 179.736 176.870 0.038 0.000 1.077 85 L CA 1.811 56.671 54.840 0.033 0.000 0.747 85 L CB -0.602 41.474 42.059 0.027 0.000 0.896 85 L HN 0.831 nan 8.230 nan 0.000 0.432 86 K N 0.338 120.762 120.400 0.039 0.000 2.057 86 K HA -0.181 4.139 4.320 -0.001 0.000 0.207 86 K C 2.175 178.810 176.600 0.058 0.000 1.049 86 K CA 1.309 57.623 56.287 0.045 0.000 0.931 86 K CB -0.108 32.418 32.500 0.045 0.000 0.714 86 K HN 0.264 nan 8.250 nan 0.000 0.440 87 A N 1.327 124.182 122.820 0.059 0.000 1.902 87 A HA -0.162 4.158 4.320 -0.001 0.000 0.217 87 A C 2.078 179.708 177.584 0.077 0.000 1.181 87 A CA 1.548 53.627 52.037 0.069 0.000 0.623 87 A CB -0.430 18.604 19.000 0.057 0.000 0.818 87 A HN 0.334 nan 8.150 nan 0.000 0.443 88 R N -0.595 119.944 120.500 0.065 0.000 2.115 88 R HA 0.056 4.396 4.340 -0.001 0.000 0.226 88 R C 2.390 178.734 176.300 0.073 0.000 1.100 88 R CA 1.040 57.181 56.100 0.069 0.000 0.980 88 R CB -0.378 29.956 30.300 0.058 0.000 0.875 88 R HN 0.502 nan 8.270 nan 0.000 0.445 89 A N 1.091 123.947 122.820 0.061 0.000 1.930 89 A HA -0.127 4.193 4.320 -0.001 0.000 0.217 89 A C 1.801 179.419 177.584 0.055 0.000 1.175 89 A CA 1.119 53.184 52.037 0.047 0.000 0.627 89 A CB -0.133 18.887 19.000 0.032 0.000 0.815 89 A HN 0.110 nan 8.150 nan 0.000 0.443 90 E N 0.080 120.334 120.200 0.091 0.000 2.072 90 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 90 E C 1.965 178.704 176.600 0.231 0.000 0.985 90 E CA 1.024 57.516 56.400 0.154 0.000 0.801 90 E CB -0.380 29.423 29.700 0.173 0.000 0.750 90 E HN 0.730 nan 8.360 nan 0.000 0.452 91 I N 1.666 122.349 120.570 0.187 0.000 2.179 91 I HA -0.270 3.899 4.170 -0.001 0.000 0.242 91 I C 2.021 178.254 176.117 0.194 0.000 1.088 91 I CA 0.863 62.288 61.300 0.209 0.000 1.357 91 I CB -0.319 37.777 38.000 0.159 0.000 1.051 91 I HN 0.015 nan 8.210 nan 0.000 0.409 92 N N 1.136 119.912 118.700 0.128 0.000 2.104 92 N HA -0.210 4.530 4.740 -0.001 0.000 0.190 92 N C 1.878 177.417 175.510 0.048 0.000 1.024 92 N CA 1.445 54.551 53.050 0.094 0.000 0.853 92 N CB -0.462 38.064 38.487 0.066 0.000 1.008 92 N HN 0.467 nan 8.380 nan 0.000 0.424 93 R N -0.481 120.005 120.500 -0.023 0.000 2.075 93 R HA -0.091 4.249 4.340 -0.001 0.000 0.232 93 R C 1.738 177.869 176.300 -0.283 0.000 1.126 93 R CA 1.279 57.261 56.100 -0.196 0.000 0.963 93 R CB -0.855 29.255 30.300 -0.318 0.000 0.858 93 R HN 0.242 nan 8.270 nan 0.000 0.435 94 W N 1.075 122.382 121.300 0.011 0.000 2.518 94 W HA 0.205 4.864 4.660 -0.001 0.000 0.273 94 W C 2.093 178.685 176.519 0.122 0.000 1.247 94 W CA 0.086 57.451 57.345 0.034 0.000 1.288 94 W CB 0.025 29.472 29.460 -0.022 0.000 1.107 94 W HN -0.033 nan 8.180 nan 0.000 0.586 95 I N 0.141 120.880 120.570 0.281 0.000 2.202 95 I HA -0.282 3.887 4.170 -0.001 0.000 0.242 95 I C 2.571 178.754 176.117 0.110 0.000 1.091 95 I CA 1.413 62.857 61.300 0.241 0.000 1.368 95 I CB -0.837 37.317 38.000 0.256 0.000 1.058 95 I HN -0.056 nan 8.210 nan 0.000 0.410 96 A N 0.504 123.368 122.820 0.073 0.000 1.972 96 A HA -0.249 4.071 4.320 -0.001 0.000 0.219 96 A C 2.197 179.760 177.584 -0.035 0.000 1.169 96 A CA 1.255 53.297 52.037 0.008 0.000 0.635 96 A CB -0.892 18.101 19.000 -0.012 0.000 0.810 96 A HN 0.483 nan 8.150 nan 0.000 0.446 97 F N 1.105 120.955 119.950 -0.168 0.000 2.102 97 F HA -0.146 4.381 4.527 -0.001 0.000 0.298 97 F C 2.478 178.184 175.800 -0.157 0.000 1.105 97 F CA 2.026 59.915 58.000 -0.185 0.000 1.239 97 F CB -0.400 38.472 39.000 -0.213 0.000 0.991 97 F HN 0.180 nan 8.300 nan 0.000 0.474 98 S N 0.170 115.718 115.700 -0.255 0.000 2.371 98 S HA -0.166 4.304 4.470 -0.001 0.000 0.224 98 S C 1.960 176.180 174.600 -0.634 0.000 1.029 98 S CA 1.047 58.912 58.200 -0.558 0.000 0.978 98 S CB -0.659 62.118 63.200 -0.706 0.000 0.833 98 S HN 0.549 nan 8.310 nan 0.000 0.466 99 N N 0.831 119.198 118.700 -0.555 0.000 2.084 99 N HA -0.120 4.619 4.740 -0.001 0.000 0.190 99 N C 1.599 177.066 175.510 -0.071 0.000 1.030 99 N CA 1.758 54.715 53.050 -0.156 0.000 0.849 99 N CB 0.010 38.553 38.487 0.093 0.000 1.012 99 N HN 0.498 nan 8.380 nan 0.000 0.423 100 S N -1.821 113.800 115.700 -0.132 0.000 2.512 100 S HA 0.162 4.632 4.470 -0.001 0.000 0.216 100 S C 0.720 175.191 174.600 -0.216 0.000 1.006 100 S CA -0.226 57.890 58.200 -0.141 0.000 0.915 100 S CB 0.584 63.733 63.200 -0.084 0.000 0.824 100 S HN 0.190 nan 8.310 nan 0.000 0.497 101 D N 1.439 121.663 120.400 -0.293 0.000 2.725 101 D HA 0.222 4.862 4.640 -0.001 0.000 0.269 101 D C 2.048 178.100 176.300 -0.415 0.000 1.018 101 D CA 0.620 54.407 54.000 -0.356 0.000 0.956 101 D CB -0.192 40.375 40.800 -0.389 0.000 1.141 101 D HN 0.238 nan 8.370 nan 0.000 0.478 102 V N 1.158 120.763 119.914 -0.514 0.000 2.239 102 V HA -0.194 3.925 4.120 -0.001 0.000 0.242 102 V C 2.414 178.528 176.094 0.033 0.000 1.038 102 V CA 1.714 63.797 62.300 -0.361 0.000 1.002 102 V CB -0.772 30.783 31.823 -0.446 0.000 0.641 102 V HN 0.293 nan 8.190 nan 0.000 0.449 103 H N 1.153 120.224 119.070 0.003 0.000 2.289 103 H HA -0.167 4.389 4.556 -0.001 0.000 0.294 103 H C -0.331 174.958 175.328 -0.065 0.000 1.095 103 H CA 2.243 58.434 56.048 0.238 0.000 1.256 103 H CB -0.732 29.198 29.762 0.281 0.000 1.359 103 H HN 0.366 nan 8.280 nan 0.000 0.487 104 P HA -0.118 nan 4.420 nan 0.000 0.223 104 P C 1.258 178.003 177.300 -0.925 0.000 1.151 104 P CA 0.931 63.187 63.100 -1.407 0.000 0.787 104 P CB -0.048 30.799 31.700 -1.421 0.000 0.788 105 M N -2.127 117.234 119.600 -0.399 0.000 2.476 105 M HA -0.046 4.434 4.480 -0.001 0.000 0.262 105 M C 1.076 177.287 176.300 -0.149 0.000 1.079 105 M CA 1.370 56.509 55.300 -0.268 0.000 1.104 105 M CB -1.079 31.344 32.600 -0.294 0.000 1.409 105 M HN -0.108 nan 8.290 nan 0.000 0.467 106 Y N -2.292 118.040 120.300 0.054 0.000 2.544 106 Y HA -0.131 4.419 4.550 -0.001 0.000 0.286 106 Y C 1.400 177.558 175.900 0.431 0.000 1.141 106 Y CA 0.488 58.768 58.100 0.299 0.000 1.299 106 Y CB -0.327 38.400 38.460 0.445 0.000 1.030 106 Y HN 0.246 nan 8.280 nan 0.000 0.543 107 W N -0.002 121.486 121.300 0.314 0.000 2.304 107 W HA -0.281 4.378 4.660 -0.001 0.000 0.315 107 W C 2.533 179.162 176.519 0.183 0.000 1.233 107 W CA 1.504 58.982 57.345 0.221 0.000 1.261 107 W CB -1.442 28.099 29.460 0.134 0.000 1.150 107 W HN 0.053 nan 8.180 nan 0.000 0.494 108 A N -0.445 122.580 122.820 0.341 0.000 2.015 108 A HA -0.073 4.246 4.320 -0.001 0.000 0.219 108 A C 2.065 179.718 177.584 0.115 0.000 1.163 108 A CA 1.228 53.378 52.037 0.190 0.000 0.646 108 A CB -0.892 18.178 19.000 0.116 0.000 0.806 108 A HN 0.271 nan 8.150 nan 0.000 0.448 109 L N -2.288 119.011 121.223 0.127 0.000 2.554 109 L HA 0.109 4.449 4.340 -0.001 0.000 0.226 109 L C 0.387 177.059 176.870 -0.330 0.000 1.137 109 L CA 0.350 55.153 54.840 -0.061 0.000 0.863 109 L CB -0.021 42.031 42.059 -0.011 0.000 0.985 109 L HN 0.349 nan 8.230 nan 0.000 0.451 110 F N -0.525 119.501 119.950 0.126 0.000 2.841 110 F HA 0.394 4.921 4.527 -0.000 0.000 0.358 110 F C 1.313 177.130 175.800 0.030 0.000 1.261 110 F CA -0.189 57.846 58.000 0.059 0.000 1.233 110 F CB 0.655 39.670 39.000 0.026 0.000 1.008 110 F HN 0.003 nan 8.300 nan 0.000 0.507 111 G N 0.104 108.971 108.800 0.111 0.000 2.159 111 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.256 111 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.256 111 G C 1.455 176.407 174.900 0.087 0.000 0.977 111 G CA 0.235 45.375 45.100 0.067 0.000 0.652 111 G HN 0.703 nan 8.290 nan 0.000 0.531 112 G N -0.178 108.707 108.800 0.142 0.000 2.509 112 G HA2 0.209 4.169 3.960 -0.001 0.000 0.218 112 G HA3 0.209 4.169 3.960 -0.001 0.000 0.218 112 G C 1.450 176.497 174.900 0.244 0.000 1.124 112 G CA 2.071 47.260 45.100 0.148 0.000 0.776 112 G HN 1.518 nan 8.290 nan 0.000 0.547 113 T N -2.985 111.677 114.554 0.180 0.000 3.174 113 T HA 0.591 4.941 4.350 -0.001 0.000 0.269 113 T C 2.024 176.611 174.700 -0.189 0.000 1.017 113 T CA 0.778 62.917 62.100 0.065 0.000 0.899 113 T CB 0.882 69.759 68.868 0.015 0.000 1.077 113 T HN 0.165 nan 8.240 nan 0.000 0.552 114 A N 1.749 124.557 122.820 -0.021 0.000 2.019 114 A HA -0.009 4.311 4.320 -0.001 0.000 0.219 114 A C 1.943 179.477 177.584 -0.084 0.000 1.164 114 A CA 1.387 53.392 52.037 -0.053 0.000 0.644 114 A CB -1.159 17.844 19.000 0.004 0.000 0.805 114 A HN 0.879 nan 8.150 nan 0.000 0.449 115 Y N -0.750 119.542 120.300 -0.013 0.000 2.384 115 Y HA -0.096 4.453 4.550 -0.000 0.000 0.289 115 Y C 1.521 177.415 175.900 -0.009 0.000 1.152 115 Y CA 1.166 59.257 58.100 -0.014 0.000 1.258 115 Y CB -0.873 37.576 38.460 -0.018 0.000 0.979 115 Y HN 0.171 nan 8.280 nan 0.000 0.549 116 L N -0.239 120.537 121.223 -0.746 0.000 2.217 116 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 116 L C 2.241 178.989 176.870 -0.203 0.000 1.107 116 L CA 1.615 56.162 54.840 -0.488 0.000 0.783 116 L CB -0.480 41.266 42.059 -0.523 0.000 0.919 116 L HN 0.411 nan 8.230 nan 0.000 0.442 117 Q N 0.069 119.773 119.800 -0.159 0.000 2.451 117 Q HA -0.343 3.997 4.340 -0.001 0.000 0.176 117 Q C 0.481 176.437 176.000 -0.074 0.000 2.730 117 Q CA 1.995 57.747 55.803 -0.084 0.000 0.574 117 Q CB -1.420 27.290 28.738 -0.047 0.000 0.548 117 Q HN 0.556 nan 8.270 nan 0.000 0.607 118 D N 0.816 121.167 120.400 -0.080 0.000 2.412 118 D HA 0.095 4.735 4.640 -0.001 0.000 0.257 118 D C -1.501 174.760 176.300 -0.063 0.000 1.217 118 D CA -0.703 53.260 54.000 -0.062 0.000 0.897 118 D CB 0.972 41.737 40.800 -0.058 0.000 1.132 118 D HN 0.176 nan 8.370 nan 0.000 0.493 119 P HA -0.211 nan 4.420 nan 0.000 0.215 119 P C 1.140 178.415 177.300 -0.042 0.000 1.153 119 P CA 0.984 64.058 63.100 -0.043 0.000 0.853 119 P CB 0.085 31.766 31.700 -0.032 0.000 0.788 120 Q N -1.066 118.712 119.800 -0.037 0.000 2.084 120 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 120 Q C 1.923 177.900 176.000 -0.038 0.000 0.978 120 Q CA 1.618 57.403 55.803 -0.032 0.000 0.844 120 Q CB -0.329 28.394 28.738 -0.025 0.000 0.898 120 Q HN 0.077 nan 8.270 nan 0.000 0.426 121 M N 0.138 119.708 119.600 -0.049 0.000 2.132 121 M HA -0.109 4.371 4.480 -0.001 0.000 0.263 121 M C 2.199 178.457 176.300 -0.071 0.000 1.065 121 M CA 1.165 56.429 55.300 -0.060 0.000 1.122 121 M CB -0.724 31.831 32.600 -0.076 0.000 1.365 121 M HN 0.290 nan 8.290 nan 0.000 0.411 122 I N 0.258 120.777 120.570 -0.085 0.000 2.226 122 I HA -0.252 3.918 4.170 -0.001 0.000 0.245 122 I C 2.615 178.702 176.117 -0.050 0.000 1.100 122 I CA 1.247 62.498 61.300 -0.082 0.000 1.374 122 I CB -0.611 37.337 38.000 -0.086 0.000 1.057 122 I HN 0.207 nan 8.210 nan 0.000 0.413 123 A N 0.720 123.515 122.820 -0.042 0.000 1.933 123 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 123 A C 2.400 179.969 177.584 -0.026 0.000 1.175 123 A CA 1.446 53.464 52.037 -0.031 0.000 0.628 123 A CB -0.546 18.438 19.000 -0.028 0.000 0.814 123 A HN 0.306 nan 8.150 nan 0.000 0.444 124 R N 0.102 120.586 120.500 -0.026 0.000 2.081 124 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 124 R C 2.669 178.961 176.300 -0.015 0.000 1.131 124 R CA 1.686 57.775 56.100 -0.019 0.000 0.960 124 R CB -0.359 29.930 30.300 -0.018 0.000 0.856 124 R HN 0.738 nan 8.270 nan 0.000 0.436 125 S N 0.504 116.195 115.700 -0.015 0.000 2.383 125 S HA -0.188 4.282 4.470 -0.001 0.000 0.227 125 S C 1.894 176.495 174.600 0.002 0.000 1.026 125 S CA 0.929 59.130 58.200 0.001 0.000 0.981 125 S CB -0.112 63.091 63.200 0.005 0.000 0.818 125 S HN 0.341 nan 8.310 nan 0.000 0.472 126 Q N 0.876 120.669 119.800 -0.010 0.000 2.083 126 Q HA -0.063 4.277 4.340 -0.001 0.000 0.198 126 Q C 1.753 177.740 176.000 -0.022 0.000 0.969 126 Q CA 1.455 57.248 55.803 -0.016 0.000 0.838 126 Q CB -0.198 28.525 28.738 -0.026 0.000 0.900 126 Q HN 0.551 nan 8.270 nan 0.000 0.436 127 D N 0.435 120.823 120.400 -0.020 0.000 2.097 127 D HA -0.159 4.481 4.640 -0.001 0.000 0.195 127 D C 1.545 177.832 176.300 -0.022 0.000 0.989 127 D CA 1.159 55.148 54.000 -0.018 0.000 0.827 127 D CB -0.349 40.442 40.800 -0.015 0.000 0.966 127 D HN 0.179 nan 8.370 nan 0.000 0.456 128 N N 0.692 119.380 118.700 -0.020 0.000 2.069 128 N HA -0.166 4.573 4.740 -0.001 0.000 0.191 128 N C 1.674 177.158 175.510 -0.042 0.000 1.031 128 N CA 1.991 55.026 53.050 -0.024 0.000 0.852 128 N CB -0.132 38.347 38.487 -0.013 0.000 1.018 128 N HN 0.072 nan 8.380 nan 0.000 0.423 129 A N 0.521 123.312 122.820 -0.047 0.000 1.883 129 A HA -0.147 4.173 4.320 -0.001 0.000 0.217 129 A C 2.276 179.785 177.584 -0.124 0.000 1.186 129 A CA 1.447 53.430 52.037 -0.089 0.000 0.624 129 A CB -0.659 18.302 19.000 -0.065 0.000 0.822 129 A HN 0.363 nan 8.150 nan 0.000 0.444 130 R N -0.889 119.562 120.500 -0.081 0.000 2.096 130 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 130 R C 2.501 178.778 176.300 -0.037 0.000 1.127 130 R CA 1.771 57.837 56.100 -0.056 0.000 0.968 130 R CB -0.233 30.053 30.300 -0.022 0.000 0.861 130 R HN 0.720 nan 8.270 nan 0.000 0.440 131 Q N -0.113 119.665 119.800 -0.036 0.000 2.083 131 Q HA -0.090 4.249 4.340 -0.001 0.000 0.198 131 Q C 1.932 177.909 176.000 -0.037 0.000 0.969 131 Q CA 1.069 56.858 55.803 -0.023 0.000 0.838 131 Q CB 0.160 28.886 28.738 -0.019 0.000 0.900 131 Q HN 0.102 nan 8.270 nan 0.000 0.436 132 K N 0.585 120.944 120.400 -0.068 0.000 2.097 132 K HA -0.072 4.247 4.320 -0.001 0.000 0.205 132 K C 2.083 178.602 176.600 -0.135 0.000 1.050 132 K CA 0.836 57.068 56.287 -0.092 0.000 0.938 132 K CB -0.130 32.305 32.500 -0.108 0.000 0.718 132 K HN 0.244 nan 8.250 nan 0.000 0.442 133 L N 0.566 121.684 121.223 -0.175 0.000 2.093 133 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 133 L C 2.693 179.503 176.870 -0.099 0.000 1.085 133 L CA 0.923 55.606 54.840 -0.260 0.000 0.755 133 L CB -0.325 41.559 42.059 -0.292 0.000 0.904 133 L HN 0.084 nan 8.230 nan 0.000 0.435 134 R N 0.161 120.680 120.500 0.030 0.000 2.083 134 R HA -0.153 4.187 4.340 -0.001 0.000 0.237 134 R C 2.013 178.369 176.300 0.094 0.000 1.137 134 R CA 1.870 58.037 56.100 0.113 0.000 0.951 134 R CB -0.848 29.492 30.300 0.068 0.000 0.851 134 R HN 0.114 nan 8.270 nan 0.000 0.434 135 V N 0.831 120.765 119.914 0.032 0.000 2.295 135 V HA -0.232 3.887 4.120 -0.001 0.000 0.246 135 V C 2.386 178.515 176.094 0.058 0.000 1.049 135 V CA 2.011 64.332 62.300 0.035 0.000 1.024 135 V CB -0.509 31.318 31.823 0.006 0.000 0.648 135 V HN 0.311 nan 8.190 nan 0.000 0.447 136 L N -1.557 119.666 121.223 -0.002 0.000 2.046 136 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 136 L C 2.533 179.525 176.870 0.203 0.000 1.077 136 L CA 1.688 56.557 54.840 0.048 0.000 0.747 136 L CB -0.617 41.294 42.059 -0.246 0.000 0.896 136 L HN 0.303 nan 8.230 nan 0.000 0.432 137 Y N -0.026 120.389 120.300 0.191 0.000 2.373 137 Y HA -0.168 4.381 4.550 -0.001 0.000 0.293 137 Y C 2.669 178.646 175.900 0.129 0.000 1.129 137 Y CA 0.613 58.821 58.100 0.180 0.000 1.226 137 Y CB -0.512 38.022 38.460 0.123 0.000 1.000 137 Y HN 0.238 nan 8.280 nan 0.000 0.549 138 Q N -0.365 119.577 119.800 0.237 0.000 2.079 138 Q HA -0.188 4.152 4.340 -0.001 0.000 0.200 138 Q C 2.363 178.445 176.000 0.137 0.000 0.974 138 Q CA 1.246 57.139 55.803 0.151 0.000 0.840 138 Q CB -0.140 28.661 28.738 0.106 0.000 0.898 138 Q HN 0.365 nan 8.270 nan 0.000 0.430 139 R N 0.229 120.819 120.500 0.150 0.000 2.080 139 R HA -0.176 4.163 4.340 -0.001 0.000 0.236 139 R C 2.178 178.553 176.300 0.126 0.000 1.137 139 R CA 1.457 57.633 56.100 0.127 0.000 0.943 139 R CB -0.286 30.092 30.300 0.129 0.000 0.846 139 R HN 0.254 nan 8.270 nan 0.000 0.431 140 A N 0.439 123.348 122.820 0.148 0.000 1.902 140 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 140 A C 1.805 179.403 177.584 0.024 0.000 1.181 140 A CA 1.999 54.069 52.037 0.055 0.000 0.623 140 A CB -0.703 18.429 19.000 0.220 0.000 0.818 140 A HN 0.553 nan 8.150 nan 0.000 0.443 141 D N -0.384 120.065 120.400 0.082 0.000 2.117 141 D HA -0.021 4.618 4.640 -0.001 0.000 0.197 141 D C 1.998 178.318 176.300 0.033 0.000 0.987 141 D CA 1.546 55.572 54.000 0.043 0.000 0.829 141 D CB -0.176 40.664 40.800 0.068 0.000 0.961 141 D HN 0.337 nan 8.370 nan 0.000 0.460 142 A N -0.740 122.119 122.820 0.066 0.000 1.933 142 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 142 A C 2.102 179.734 177.584 0.081 0.000 1.175 142 A CA 1.985 54.061 52.037 0.065 0.000 0.628 142 A CB -1.059 17.990 19.000 0.082 0.000 0.814 142 A HN 0.517 nan 8.150 nan 0.000 0.444 143 H N -0.337 118.731 119.070 -0.003 0.000 2.363 143 H HA 0.106 4.662 4.556 -0.001 0.000 0.301 143 H C 1.580 176.908 175.328 0.000 0.000 1.074 143 H CA 1.664 57.706 56.048 -0.010 0.000 1.354 143 H CB -0.195 29.459 29.762 -0.179 0.000 1.397 143 H HN 0.352 nan 8.280 nan 0.000 0.516 144 L N 0.138 121.286 121.223 -0.124 0.000 2.465 144 L HA -0.046 4.294 4.340 -0.001 0.000 0.224 144 L C 2.227 179.016 176.870 -0.134 0.000 1.145 144 L CA 0.649 55.383 54.840 -0.177 0.000 0.834 144 L CB -0.160 41.789 42.059 -0.184 0.000 0.944 144 L HN 0.229 nan 8.230 nan 0.000 0.451 145 K N -0.621 119.722 120.400 -0.094 0.000 2.147 145 K HA -0.161 4.158 4.320 -0.001 0.000 0.205 145 K C 1.744 178.258 176.600 -0.144 0.000 1.049 145 K CA 1.566 57.799 56.287 -0.090 0.000 0.936 145 K CB -0.177 32.291 32.500 -0.052 0.000 0.722 145 K HN 0.625 nan 8.250 nan 0.000 0.446 146 H N -0.477 118.463 119.070 -0.217 0.000 2.784 146 H HA 0.229 4.785 4.556 -0.001 0.000 0.273 146 H C -0.607 174.291 175.328 -0.717 0.000 1.112 146 H CA -0.476 55.336 56.048 -0.394 0.000 1.162 146 H CB 0.077 29.606 29.762 -0.388 0.000 1.586 146 H HN 0.170 nan 8.280 nan 0.000 0.548 147 H N -0.213 118.675 119.070 -0.303 0.000 2.865 147 H HA 0.260 4.815 4.556 -0.001 0.000 0.362 147 H C 0.283 175.429 175.328 -0.303 0.000 1.114 147 H CA -0.827 55.033 56.048 -0.313 0.000 1.208 147 H CB 1.740 31.208 29.762 -0.491 0.000 1.727 147 H HN 0.277 nan 8.280 nan 0.000 0.534 148 N N 1.339 119.936 118.700 -0.172 0.000 2.084 148 N HA -0.116 4.624 4.740 -0.001 0.000 0.190 148 N C -0.307 174.734 175.510 -0.781 0.000 1.030 148 N CA 1.096 53.878 53.050 -0.447 0.000 0.849 148 N CB 0.012 38.303 38.487 -0.327 0.000 1.012 148 N HN 0.515 nan 8.380 nan 0.000 0.423 149 W N -0.948 120.377 121.300 0.042 0.000 2.975 149 W HA 0.523 5.183 4.660 -0.000 0.000 0.342 149 W C 1.062 177.532 176.519 -0.082 0.000 1.168 149 W CA -0.970 56.406 57.345 0.051 0.000 1.141 149 W CB 0.840 30.334 29.460 0.058 0.000 1.445 149 W HN -0.269 nan 8.180 nan 0.000 0.560 150 L N 1.731 122.985 121.223 0.052 0.000 2.017 150 L HA 0.002 4.342 4.340 -0.001 0.000 0.208 150 L C 1.138 177.848 176.870 -0.266 0.000 1.073 150 L CA 1.349 55.933 54.840 -0.426 0.000 0.745 150 L CB -0.710 40.915 42.059 -0.723 0.000 0.894 150 L HN 0.448 nan 8.230 nan 0.000 0.432 151 A N -0.568 122.269 122.820 0.028 0.000 2.342 151 A HA 0.441 4.760 4.320 -0.001 0.000 0.323 151 A C 0.235 177.911 177.584 0.153 0.000 1.125 151 A CA -0.521 51.603 52.037 0.145 0.000 0.785 151 A CB 0.732 19.870 19.000 0.231 0.000 1.221 151 A HN 0.398 nan 8.150 nan 0.000 0.463 152 N N 1.127 119.912 118.700 0.143 0.000 2.713 152 N HA -0.246 4.493 4.740 -0.001 0.000 0.251 152 N C 0.957 176.556 175.510 0.148 0.000 1.117 152 N CA 2.094 55.222 53.050 0.130 0.000 0.770 152 N CB -1.448 37.100 38.487 0.101 0.000 1.137 152 N HN 2.170 nan 8.380 nan 0.000 0.566 153 G N -0.058 108.863 108.800 0.201 0.000 2.203 153 G HA2 -0.355 3.605 3.960 -0.001 0.000 0.263 153 G HA3 -0.355 3.605 3.960 -0.001 0.000 0.263 153 G C -0.179 174.929 174.900 0.346 0.000 1.012 153 G CA 1.210 46.464 45.100 0.256 0.000 0.749 153 G HN 0.754 nan 8.290 nan 0.000 0.512 154 Q N -0.746 119.195 119.800 0.234 0.000 2.359 154 Q HA 0.575 4.915 4.340 -0.001 0.000 0.274 154 Q C 0.556 176.382 176.000 -0.290 0.000 1.074 154 Q CA -1.193 54.581 55.803 -0.049 0.000 0.810 154 Q CB 1.243 29.947 28.738 -0.057 0.000 1.342 154 Q HN 0.584 nan 8.270 nan 0.000 0.427 155 R N 1.038 120.943 120.500 -0.990 0.000 2.679 155 R HA 0.485 4.825 4.340 -0.001 0.000 0.268 155 R C -0.584 175.534 176.300 -0.303 0.000 1.044 155 R CA 0.139 55.686 56.100 -0.922 0.000 1.105 155 R CB 0.524 29.755 30.300 -1.781 0.000 0.989 155 R HN 0.640 nan 8.270 nan 0.000 0.447 156 S N 0.277 116.011 115.700 0.055 0.000 2.752 156 S HA 0.402 4.871 4.470 -0.001 0.000 0.284 156 S C 0.867 175.674 174.600 0.345 0.000 1.189 156 S CA -0.617 57.703 58.200 0.200 0.000 0.835 156 S CB 0.980 64.278 63.200 0.163 0.000 1.192 156 S HN 0.614 nan 8.310 nan 0.000 0.506 157 G N 0.396 109.346 108.800 0.250 0.000 2.448 157 G HA2 0.115 4.075 3.960 -0.001 0.000 0.219 157 G HA3 0.115 4.075 3.960 -0.001 0.000 0.219 157 G C 1.424 176.492 174.900 0.280 0.000 1.127 157 G CA 1.018 46.241 45.100 0.204 0.000 0.766 157 G HN 1.236 nan 8.290 nan 0.000 0.552 158 A N 1.418 124.430 122.820 0.320 0.000 1.883 158 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 158 A C 2.089 179.922 177.584 0.415 0.000 1.186 158 A CA 1.989 54.250 52.037 0.373 0.000 0.624 158 A CB -0.397 18.825 19.000 0.370 0.000 0.822 158 A HN 0.366 nan 8.150 nan 0.000 0.444 159 D N 0.164 120.843 120.400 0.466 0.000 2.117 159 D HA -0.064 4.575 4.640 -0.001 0.000 0.198 159 D C 2.279 178.947 176.300 0.614 0.000 0.982 159 D CA 1.404 55.821 54.000 0.694 0.000 0.828 159 D CB -0.382 40.930 40.800 0.854 0.000 0.967 159 D HN 0.449 nan 8.370 nan 0.000 0.464 160 A N 0.886 123.907 122.820 0.335 0.000 1.883 160 A HA -0.242 4.078 4.320 -0.001 0.000 0.217 160 A C 2.181 179.899 177.584 0.224 0.000 1.186 160 A CA 1.219 53.297 52.037 0.068 0.000 0.624 160 A CB -0.972 17.867 19.000 -0.269 0.000 0.822 160 A HN 0.208 nan 8.150 nan 0.000 0.444 161 Y N -0.328 120.049 120.300 0.128 0.000 2.163 161 Y HA -0.119 4.430 4.550 -0.001 0.000 0.288 161 Y C 2.165 178.122 175.900 0.095 0.000 1.136 161 Y CA 1.273 59.421 58.100 0.080 0.000 1.147 161 Y CB -0.783 37.748 38.460 0.119 0.000 0.987 161 Y HN 0.263 nan 8.280 nan 0.000 0.509 162 L N -0.420 121.057 121.223 0.423 0.000 2.042 162 L HA -0.256 4.084 4.340 -0.001 0.000 0.210 162 L C 2.335 179.447 176.870 0.403 0.000 1.076 162 L CA 2.118 57.186 54.840 0.379 0.000 0.749 162 L CB -1.417 40.850 42.059 0.346 0.000 0.893 162 L HN 0.362 nan 8.230 nan 0.000 0.432 163 Y N -0.706 119.850 120.300 0.426 0.000 2.165 163 Y HA -0.247 4.302 4.550 -0.001 0.000 0.286 163 Y C 2.229 178.166 175.900 0.061 0.000 1.155 163 Y CA 2.202 60.480 58.100 0.297 0.000 1.164 163 Y CB -0.640 37.871 38.460 0.085 0.000 0.978 163 Y HN 0.035 nan 8.280 nan 0.000 0.513 164 V N 0.293 120.035 119.914 -0.285 0.000 2.427 164 V HA -0.301 3.819 4.120 -0.001 0.000 0.248 164 V C 2.644 178.032 176.094 -1.177 0.000 1.051 164 V CA 2.359 64.272 62.300 -0.646 0.000 1.048 164 V CB -1.419 30.160 31.823 -0.407 0.000 0.666 164 V HN 0.719 nan 8.190 nan 0.000 0.456 165 T N -1.154 112.826 114.554 -0.956 0.000 2.788 165 T HA -0.170 4.179 4.350 -0.001 0.000 0.268 165 T C 1.873 176.382 174.700 -0.319 0.000 1.044 165 T CA 1.525 63.073 62.100 -0.919 0.000 1.139 165 T CB -0.513 68.240 68.868 -0.193 0.000 0.867 165 T HN 0.384 nan 8.240 nan 0.000 0.454 166 L N -0.031 121.091 121.223 -0.169 0.000 2.131 166 L HA 0.007 4.347 4.340 -0.001 0.000 0.210 166 L C 3.345 180.125 176.870 -0.150 0.000 1.092 166 L CA 1.261 56.018 54.840 -0.139 0.000 0.759 166 L CB -0.512 41.569 42.059 0.037 0.000 0.903 166 L HN 0.239 nan 8.230 nan 0.000 0.435 167 R N -0.618 119.766 120.500 -0.195 0.000 2.092 167 R HA -0.166 4.174 4.340 -0.001 0.000 0.231 167 R C 2.183 178.542 176.300 0.098 0.000 1.119 167 R CA 1.452 57.507 56.100 -0.074 0.000 0.970 167 R CB -0.141 30.031 30.300 -0.213 0.000 0.864 167 R HN 0.377 nan 8.270 nan 0.000 0.440 168 W N 0.135 121.418 121.300 -0.028 0.000 2.381 168 W HA 0.025 4.684 4.660 -0.001 0.000 0.301 168 W C 2.295 178.929 176.519 0.192 0.000 1.205 168 W CA 0.506 57.883 57.345 0.053 0.000 1.285 168 W CB -1.187 28.113 29.460 -0.267 0.000 1.133 168 W HN 0.160 nan 8.180 nan 0.000 0.521 169 A N 0.937 124.015 122.820 0.430 0.000 1.917 169 A HA -0.247 4.073 4.320 -0.001 0.000 0.219 169 A C 1.955 179.639 177.584 0.166 0.000 1.182 169 A CA 2.261 54.521 52.037 0.372 0.000 0.633 169 A CB -0.843 18.270 19.000 0.189 0.000 0.819 169 A HN 0.312 nan 8.150 nan 0.000 0.448 170 K N -0.881 119.556 120.400 0.061 0.000 2.504 170 K HA -0.000 4.319 4.320 -0.001 0.000 0.195 170 K C 1.430 178.071 176.600 0.069 0.000 1.036 170 K CA 0.755 57.047 56.287 0.007 0.000 0.984 170 K CB 0.143 32.595 32.500 -0.080 0.000 0.788 170 K HN 0.226 nan 8.250 nan 0.000 0.488 171 K N -0.209 120.271 120.400 0.134 0.000 2.350 171 K HA 0.050 4.369 4.320 -0.001 0.000 0.196 171 K C 1.496 178.141 176.600 0.075 0.000 1.084 171 K CA 0.707 57.066 56.287 0.121 0.000 0.967 171 K CB 0.933 33.543 32.500 0.184 0.000 0.950 171 K HN 0.085 nan 8.250 nan 0.000 0.512 172 V N -2.498 117.477 119.914 0.102 0.000 3.376 172 V HA 0.435 4.555 4.120 -0.001 0.000 0.313 172 V C 0.741 176.862 176.094 0.045 0.000 1.393 172 V CA 0.308 62.624 62.300 0.028 0.000 1.125 172 V CB -0.191 31.600 31.823 -0.054 0.000 1.037 172 V HN 0.314 nan 8.190 nan 0.000 0.440 173 G N 0.440 109.275 108.800 0.058 0.000 2.160 173 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.244 173 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.244 173 G C -0.039 174.891 174.900 0.050 0.000 1.022 173 G CA 0.065 45.189 45.100 0.039 0.000 0.741 173 G HN 0.854 nan 8.290 nan 0.000 0.508 174 V N 0.831 120.799 119.914 0.091 0.000 2.488 174 V HA 0.329 4.449 4.120 -0.001 0.000 0.277 174 V C 0.699 176.833 176.094 0.066 0.000 1.046 174 V CA -0.236 62.125 62.300 0.102 0.000 0.986 174 V CB 1.549 33.492 31.823 0.201 0.000 0.989 174 V HN 0.427 nan 8.190 nan 0.000 0.475 175 D N 4.576 125.009 120.400 0.054 0.000 2.358 175 D HA 0.165 4.804 4.640 -0.001 0.000 0.258 175 D C 0.488 176.808 176.300 0.034 0.000 1.223 175 D CA 0.247 54.267 54.000 0.032 0.000 0.886 175 D CB 0.745 41.563 40.800 0.030 0.000 1.120 175 D HN 0.471 nan 8.370 nan 0.000 0.482 176 L N 2.602 123.819 121.223 -0.010 0.000 2.857 176 L HA 0.143 4.483 4.340 -0.001 0.000 0.249 176 L C 0.811 177.668 176.870 -0.022 0.000 1.172 176 L CA -0.376 54.442 54.840 -0.037 0.000 0.980 176 L CB -0.069 41.911 42.059 -0.132 0.000 1.299 176 L HN 0.310 nan 8.230 nan 0.000 0.535 177 S N -1.085 114.611 115.700 -0.007 0.000 2.560 177 S HA 0.152 4.622 4.470 -0.001 0.000 0.284 177 S C 1.058 175.663 174.600 0.009 0.000 1.327 177 S CA 0.121 58.320 58.200 -0.002 0.000 1.055 177 S CB 1.209 64.410 63.200 0.001 0.000 0.868 177 S HN 0.324 nan 8.310 nan 0.000 0.506 178 S N 0.603 116.308 115.700 0.007 0.000 3.084 178 S HA -0.134 4.335 4.470 -0.001 0.000 0.277 178 S C 0.096 174.707 174.600 0.018 0.000 1.295 178 S CA 1.013 59.221 58.200 0.012 0.000 1.170 178 S CB -2.032 61.177 63.200 0.015 0.000 1.412 178 S HN 0.795 nan 8.310 nan 0.000 0.669 179 L N 1.909 123.143 121.223 0.017 0.000 2.556 179 L HA 0.277 4.617 4.340 -0.001 0.000 0.245 179 L C 0.807 177.690 176.870 0.022 0.000 1.174 179 L CA -0.547 54.308 54.840 0.026 0.000 1.117 179 L CB 0.264 42.343 42.059 0.034 0.000 1.409 179 L HN 0.045 nan 8.230 nan 0.000 0.411 180 D N 1.690 122.101 120.400 0.018 0.000 2.144 180 D HA -0.155 4.485 4.640 -0.001 0.000 0.199 180 D C 2.055 178.369 176.300 0.023 0.000 0.984 180 D CA 1.429 55.439 54.000 0.017 0.000 0.834 180 D CB 0.401 41.206 40.800 0.008 0.000 0.955 180 D HN 0.544 nan 8.370 nan 0.000 0.465 181 A N 0.553 123.383 122.820 0.015 0.000 1.929 181 A HA -0.076 4.243 4.320 -0.001 0.000 0.216 181 A C 2.146 179.761 177.584 0.052 0.000 1.176 181 A CA 0.663 52.704 52.037 0.007 0.000 0.628 181 A CB -0.547 18.439 19.000 -0.024 0.000 0.816 181 A HN 0.189 nan 8.150 nan 0.000 0.444 182 L N -0.427 120.833 121.223 0.061 0.000 2.093 182 L HA -0.060 4.280 4.340 -0.001 0.000 0.208 182 L C 2.656 179.656 176.870 0.216 0.000 1.085 182 L CA 2.236 57.145 54.840 0.115 0.000 0.755 182 L CB -0.548 41.544 42.059 0.054 0.000 0.904 182 L HN 0.358 nan 8.230 nan 0.000 0.435 183 S N -0.932 114.844 115.700 0.127 0.000 2.368 183 S HA -0.161 4.309 4.470 -0.001 0.000 0.225 183 S C 2.160 176.867 174.600 0.178 0.000 1.030 183 S CA 1.185 59.462 58.200 0.129 0.000 0.999 183 S CB -0.369 62.864 63.200 0.056 0.000 0.844 183 S HN 0.586 nan 8.310 nan 0.000 0.459 184 A N 0.505 123.397 122.820 0.120 0.000 1.933 184 A HA 0.011 4.331 4.320 -0.001 0.000 0.218 184 A C 1.970 179.601 177.584 0.079 0.000 1.175 184 A CA 1.553 53.633 52.037 0.072 0.000 0.628 184 A CB -1.013 17.997 19.000 0.017 0.000 0.814 184 A HN 0.713 nan 8.150 nan 0.000 0.444 185 F N -0.581 119.363 119.950 -0.009 0.000 2.102 185 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 185 F C 1.884 177.747 175.800 0.105 0.000 1.105 185 F CA 1.917 59.901 58.000 -0.026 0.000 1.239 185 F CB -0.496 38.503 39.000 -0.001 0.000 0.991 185 F HN 0.255 nan 8.300 nan 0.000 0.474 186 F N 1.462 121.448 119.950 0.060 0.000 2.126 186 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 186 F C 2.307 178.100 175.800 -0.013 0.000 1.096 186 F CA 1.857 59.896 58.000 0.064 0.000 1.255 186 F CB -0.384 38.713 39.000 0.162 0.000 0.997 186 F HN -0.049 nan 8.300 nan 0.000 0.479 187 E N 0.247 120.511 120.200 0.107 0.000 2.072 187 E HA -0.170 4.179 4.350 -0.001 0.000 0.191 187 E C 2.402 178.938 176.600 -0.107 0.000 0.985 187 E CA 0.983 57.391 56.400 0.014 0.000 0.801 187 E CB -0.517 29.222 29.700 0.065 0.000 0.750 187 E HN 0.436 nan 8.360 nan 0.000 0.452 188 R N -0.248 120.168 120.500 -0.139 0.000 2.081 188 R HA -0.054 4.286 4.340 -0.001 0.000 0.235 188 R C 2.332 178.536 176.300 -0.160 0.000 1.131 188 R CA 1.171 57.188 56.100 -0.138 0.000 0.960 188 R CB -0.102 30.085 30.300 -0.189 0.000 0.856 188 R HN 0.159 nan 8.270 nan 0.000 0.436 189 M N 0.497 119.890 119.600 -0.345 0.000 2.086 189 M HA -0.149 4.330 4.480 -0.001 0.000 0.261 189 M C 1.779 177.774 176.300 -0.509 0.000 1.067 189 M CA 1.648 56.651 55.300 -0.496 0.000 1.116 189 M CB -0.772 31.248 32.600 -0.967 0.000 1.348 189 M HN 0.132 nan 8.290 nan 0.000 0.407 190 E N -0.183 119.717 120.200 -0.498 0.000 2.338 190 E HA -0.057 4.292 4.350 -0.001 0.000 0.197 190 E C 1.702 178.199 176.600 -0.172 0.000 1.007 190 E CA 0.960 57.161 56.400 -0.332 0.000 0.849 190 E CB -0.021 29.516 29.700 -0.271 0.000 0.774 190 E HN 0.452 nan 8.360 nan 0.000 0.506 191 A N 1.361 124.098 122.820 -0.138 0.000 2.178 191 A HA -0.034 4.286 4.320 -0.001 0.000 0.211 191 A C 0.728 178.276 177.584 -0.059 0.000 1.157 191 A CA -0.078 51.914 52.037 -0.074 0.000 0.780 191 A CB -0.026 18.942 19.000 -0.054 0.000 0.828 191 A HN 0.099 nan 8.150 nan 0.000 0.476 192 D N 0.244 120.601 120.400 -0.070 0.000 2.390 192 D HA 0.196 4.836 4.640 -0.001 0.000 0.249 192 D C -1.141 175.159 176.300 -0.001 0.000 1.144 192 D CA -1.559 52.429 54.000 -0.020 0.000 0.880 192 D CB 1.283 42.108 40.800 0.042 0.000 1.182 192 D HN 0.043 nan 8.370 nan 0.000 0.451 193 P HA -0.078 nan 4.420 nan 0.000 0.218 193 P C 1.296 178.624 177.300 0.048 0.000 1.149 193 P CA 0.883 63.995 63.100 0.021 0.000 0.817 193 P CB 0.111 31.821 31.700 0.016 0.000 0.785 194 G N 0.297 109.175 108.800 0.130 0.000 2.402 194 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.216 194 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.216 194 G C 1.706 176.584 174.900 -0.036 0.000 1.162 194 G CA 0.572 45.760 45.100 0.148 0.000 0.777 194 G HN 0.158 nan 8.290 nan 0.000 0.539 195 V N 0.535 120.426 119.914 -0.038 0.000 2.307 195 V HA -0.241 3.879 4.120 -0.001 0.000 0.245 195 V C 2.893 178.892 176.094 -0.158 0.000 1.045 195 V CA 2.225 64.400 62.300 -0.208 0.000 1.024 195 V CB -0.684 30.949 31.823 -0.317 0.000 0.651 195 V HN 0.403 nan 8.190 nan 0.000 0.449 196 Q N -0.131 119.612 119.800 -0.094 0.000 2.050 196 Q HA -0.191 4.148 4.340 -0.001 0.000 0.202 196 Q C 2.439 178.413 176.000 -0.042 0.000 0.980 196 Q CA 1.864 57.633 55.803 -0.057 0.000 0.840 196 Q CB -0.480 28.237 28.738 -0.034 0.000 0.898 196 Q HN 0.668 nan 8.270 nan 0.000 0.424 197 A N 1.111 123.911 122.820 -0.035 0.000 1.908 197 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 197 A C 2.283 179.837 177.584 -0.050 0.000 1.181 197 A CA 1.795 53.826 52.037 -0.011 0.000 0.627 197 A CB -0.889 18.124 19.000 0.022 0.000 0.818 197 A HN 0.423 nan 8.150 nan 0.000 0.445 198 A N -0.249 122.443 122.820 -0.212 0.000 1.855 198 A HA -0.018 4.302 4.320 -0.001 0.000 0.215 198 A C 2.183 179.627 177.584 -0.235 0.000 1.191 198 A CA 1.469 53.170 52.037 -0.560 0.000 0.613 198 A CB -0.686 17.830 19.000 -0.806 0.000 0.829 198 A HN 0.469 nan 8.150 nan 0.000 0.442 199 L N -0.859 120.294 121.223 -0.117 0.000 2.042 199 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 199 L C 2.943 179.839 176.870 0.043 0.000 1.076 199 L CA 1.986 56.823 54.840 -0.005 0.000 0.749 199 L CB -0.595 41.473 42.059 0.014 0.000 0.893 199 L HN 0.589 nan 8.230 nan 0.000 0.432 200 Q N -0.053 119.767 119.800 0.034 0.000 2.046 200 Q HA -0.209 4.131 4.340 -0.001 0.000 0.200 200 Q C 2.331 178.393 176.000 0.103 0.000 0.975 200 Q CA 1.670 57.508 55.803 0.057 0.000 0.836 200 Q CB -0.083 28.678 28.738 0.038 0.000 0.896 200 Q HN 0.516 nan 8.270 nan 0.000 0.428 201 A N 0.871 123.779 122.820 0.147 0.000 1.978 201 A HA -0.199 4.120 4.320 -0.001 0.000 0.220 201 A C 1.615 179.432 177.584 0.388 0.000 1.170 201 A CA 1.616 53.810 52.037 0.261 0.000 0.636 201 A CB -0.399 18.816 19.000 0.358 0.000 0.810 201 A HN 0.489 nan 8.150 nan 0.000 0.448 202 E N -1.584 118.810 120.200 0.324 0.000 2.489 202 E HA 0.219 4.569 4.350 -0.001 0.000 0.193 202 E C 1.043 177.791 176.600 0.247 0.000 1.057 202 E CA 0.283 56.890 56.400 0.344 0.000 0.866 202 E CB -0.108 29.718 29.700 0.211 0.000 0.916 202 E HN 0.755 nan 8.360 nan 0.000 0.500 203 G N 1.528 110.426 108.800 0.163 0.000 2.147 203 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.244 203 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.244 203 G C 0.736 175.688 174.900 0.086 0.000 1.005 203 G CA 0.338 45.497 45.100 0.098 0.000 0.713 203 G HN 0.270 nan 8.290 nan 0.000 0.515 204 L N -0.564 120.714 121.223 0.092 0.000 2.446 204 L HA 0.424 4.763 4.340 -0.001 0.000 0.219 204 L C 1.693 178.608 176.870 0.074 0.000 1.116 204 L CA 0.900 55.792 54.840 0.086 0.000 0.844 204 L CB -0.216 41.899 42.059 0.093 0.000 0.970 204 L HN 0.636 nan 8.230 nan 0.000 0.457 205 I N 0.000 120.607 120.570 0.061 0.000 2.984 205 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 205 I CA 0.000 61.330 61.300 0.050 0.000 1.566 205 I CB 0.000 38.025 38.000 0.041 0.000 1.214 205 I HN 0.000 nan 8.210 nan 0.000 0.494