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 1nwr_1_B DATA FIRST_RESID 22 DATA SEQUENCE YKLVcYYTSW SQYREGDGSC FPDALDRFLc THIIYSFANI SNDHIDTWEW DATA SEQUENCE NDVTLYGMLN TLKNRNPNLK TLLSVGGWNF GSQRFSKIAS NTQSRRTFIK DATA SEQUENCE SVPPFLRTHG FDGLDLAWLY PGRRDKQHFT TLIKEMKAEF IKEAQPGKKQ DATA SEQUENCE LLLSAALSAG KVTIDSSYDI AKISQHLDFI SIMTYDFHGA WRGTTGHHSP DATA SEQUENCE LFRGQEDASP DRFSNTDYAV GYMLRLGAPA SKLVMGIPTF GRSFTLASSE DATA SEQUENCE TGVGAPISGP GIPGRFTKEA GTLAYYEIcD FLRGATVHRI LGQQVPYATK DATA SEQUENCE GNQWVGYDDQ ESVKSKVQYL KDRQLAGAMV WALDLDDFQG SFcGQDLRFP DATA SEQUENCE LTNAIKDALA AT 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 22 Y HA 0.000 nan 4.550 nan 0.000 0.201 22 Y C 0.000 175.888 175.900 -0.020 0.000 1.272 22 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 22 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 23 K N 1.167 121.640 120.400 0.122 0.000 2.174 23 K HA 0.579 4.898 4.320 -0.002 0.000 0.275 23 K C -1.366 175.215 176.600 -0.032 0.000 1.015 23 K CA -0.676 55.589 56.287 -0.037 0.000 0.933 23 K CB 1.178 33.487 32.500 -0.319 0.000 1.025 23 K HN 0.398 nan 8.250 nan 0.000 0.463 24 L N 3.780 124.995 121.223 -0.014 0.000 2.470 24 L HA 0.220 4.559 4.340 -0.002 0.000 0.253 24 L C -1.336 175.531 176.870 -0.004 0.000 1.163 24 L CA -0.564 54.281 54.840 0.008 0.000 0.932 24 L CB 1.195 43.283 42.059 0.048 0.000 1.213 24 L HN 0.281 nan 8.230 nan 0.000 0.485 25 V N 2.876 122.740 119.914 -0.082 0.000 2.439 25 V HA 0.211 4.330 4.120 -0.002 0.000 0.271 25 V C 0.202 176.324 176.094 0.047 0.000 1.040 25 V CA -0.115 62.149 62.300 -0.061 0.000 1.002 25 V CB 0.330 32.078 31.823 -0.124 0.000 1.000 25 V HN 0.766 nan 8.190 nan 0.000 0.477 26 c N 5.458 124.065 118.600 0.012 0.000 2.379 26 c HA 0.615 5.184 4.570 -0.002 0.000 0.323 26 c C -0.210 173.840 174.090 -0.065 0.000 1.262 26 c CA -1.206 55.145 56.329 0.036 0.000 1.581 26 c CB 0.523 43.043 42.510 0.015 0.000 2.221 26 c HN 0.749 nan 8.230 nan 0.000 0.497 27 Y N 1.069 121.323 120.300 -0.076 0.000 2.334 27 Y HA 0.482 5.031 4.550 -0.001 0.000 0.328 27 Y C -0.098 175.571 175.900 -0.384 0.000 1.130 27 Y CA -0.038 57.898 58.100 -0.273 0.000 1.163 27 Y CB 0.843 38.960 38.460 -0.572 0.000 1.207 27 Y HN 0.711 nan 8.280 nan 0.000 0.471 28 Y N 2.375 122.451 120.300 -0.373 0.000 2.361 28 Y HA 0.451 5.000 4.550 -0.001 0.000 0.337 28 Y C -0.609 174.813 175.900 -0.797 0.000 0.965 28 Y CA -1.276 56.522 58.100 -0.503 0.000 1.091 28 Y CB 1.340 39.598 38.460 -0.337 0.000 1.182 28 Y HN 0.617 nan 8.280 nan 0.000 0.450 29 T N 1.798 115.239 114.554 -1.854 0.000 2.743 29 T HA 0.246 4.595 4.350 -0.002 0.000 0.292 29 T C 1.088 174.508 174.700 -2.133 0.000 0.972 29 T CA -0.062 60.774 62.100 -2.107 0.000 0.967 29 T CB 1.135 68.388 68.868 -2.691 0.000 0.926 29 T HN 0.800 nan 8.240 nan 0.000 0.459 30 S N 2.847 117.666 115.700 -1.468 0.000 2.392 30 S HA -0.218 4.251 4.470 -0.002 0.000 0.232 30 S C 1.655 175.872 174.600 -0.639 0.000 1.041 30 S CA 1.361 59.059 58.200 -0.837 0.000 1.026 30 S CB -1.154 61.857 63.200 -0.315 0.000 0.845 30 S HN 1.026 nan 8.310 nan 0.000 0.465 31 W N 2.845 123.876 121.300 -0.449 0.000 2.825 31 W HA 0.221 4.880 4.660 -0.001 0.000 0.243 31 W C 1.922 178.229 176.519 -0.353 0.000 1.293 31 W CA 0.421 57.589 57.345 -0.295 0.000 1.403 31 W CB -0.977 28.479 29.460 -0.007 0.000 1.134 31 W HN 0.386 nan 8.180 nan 0.000 0.666 32 S N 1.000 116.183 115.700 -0.862 0.000 2.507 32 S HA -0.274 4.195 4.470 -0.002 0.000 0.235 32 S C 1.785 176.126 174.600 -0.431 0.000 0.988 32 S CA 1.089 58.925 58.200 -0.606 0.000 0.944 32 S CB -0.812 61.899 63.200 -0.815 0.000 0.762 32 S HN 0.734 nan 8.310 nan 0.000 0.526 33 Q N -0.091 119.310 119.800 -0.664 0.000 2.167 33 Q HA -0.106 4.233 4.340 -0.002 0.000 0.202 33 Q C 1.136 176.987 176.000 -0.248 0.000 0.970 33 Q CA 1.192 56.506 55.803 -0.815 0.000 0.855 33 Q CB -0.785 27.091 28.738 -1.438 0.000 0.911 33 Q HN 0.646 nan 8.270 nan 0.000 0.438 34 Y N 1.186 121.516 120.300 0.050 0.000 2.583 34 Y HA 0.192 4.742 4.550 -0.001 0.000 0.293 34 Y C 0.416 176.433 175.900 0.194 0.000 1.157 34 Y CA -0.315 57.889 58.100 0.172 0.000 1.315 34 Y CB -0.139 38.441 38.460 0.200 0.000 1.021 34 Y HN -0.004 nan 8.280 nan 0.000 0.536 35 R N 1.822 122.505 120.500 0.305 0.000 2.489 35 R HA 0.057 4.396 4.340 -0.002 0.000 0.287 35 R C 0.322 176.839 176.300 0.362 0.000 1.053 35 R CA -0.139 56.159 56.100 0.330 0.000 1.036 35 R CB 0.349 30.849 30.300 0.332 0.000 0.966 35 R HN 0.337 nan 8.270 nan 0.000 0.432 36 E N 1.243 121.657 120.200 0.356 0.000 2.492 36 E HA -0.067 4.282 4.350 -0.002 0.000 0.266 36 E C 1.128 177.992 176.600 0.440 0.000 1.047 36 E CA 0.653 57.252 56.400 0.332 0.000 0.968 36 E CB 0.300 30.135 29.700 0.226 0.000 0.960 36 E HN 0.770 nan 8.360 nan 0.000 0.452 37 G N 3.070 112.071 108.800 0.336 0.000 2.632 37 G HA2 -0.403 3.556 3.960 -0.002 0.000 0.322 37 G HA3 -0.403 3.556 3.960 -0.002 0.000 0.322 37 G C 0.470 175.529 174.900 0.266 0.000 1.326 37 G CA 0.516 45.807 45.100 0.319 0.000 0.986 37 G HN 0.771 nan 8.290 nan 0.000 0.541 38 D N 1.374 121.882 120.400 0.180 0.000 2.389 38 D HA -0.041 4.598 4.640 -0.002 0.000 0.221 38 D C 2.299 178.508 176.300 -0.152 0.000 0.974 38 D CA 1.472 55.448 54.000 -0.039 0.000 0.923 38 D CB -0.738 39.965 40.800 -0.163 0.000 0.892 38 D HN 0.606 nan 8.370 nan 0.000 0.518 39 G N 0.627 109.384 108.800 -0.071 0.000 2.403 39 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.216 39 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.216 39 G C 0.875 175.967 174.900 0.319 0.000 1.154 39 G CA 0.153 45.260 45.100 0.011 0.000 0.784 39 G HN 0.290 nan 8.290 nan 0.000 0.538 40 S N -0.583 115.314 115.700 0.327 0.000 2.563 40 S HA 0.179 4.648 4.470 -0.002 0.000 0.294 40 S C -0.179 174.625 174.600 0.340 0.000 1.279 40 S CA -0.199 58.184 58.200 0.304 0.000 1.069 40 S CB -0.082 63.351 63.200 0.389 0.000 0.828 40 S HN 0.456 nan 8.310 nan 0.000 0.497 41 C N 7.137 126.446 119.300 0.015 0.000 2.431 41 C HA 0.805 5.264 4.460 -0.002 0.000 0.321 41 C C -1.271 173.665 174.990 -0.089 0.000 1.202 41 C CA -0.830 58.093 59.018 -0.158 0.000 1.398 41 C CB -0.399 26.766 27.740 -0.958 0.000 2.047 41 C HN 0.841 nan 8.230 nan 0.000 0.465 42 F N 4.981 124.931 119.950 -0.000 0.000 2.579 42 F HA 0.513 5.039 4.527 -0.002 0.000 0.324 42 F C -1.530 174.085 175.800 -0.308 0.000 1.058 42 F CA -2.066 55.898 58.000 -0.061 0.000 0.944 42 F CB 1.354 40.346 39.000 -0.014 0.000 1.245 42 F HN 0.334 nan 8.300 nan 0.000 0.477 43 P HA -0.204 nan 4.420 nan 0.000 0.217 43 P C 1.000 178.201 177.300 -0.164 0.000 1.148 43 P CA 1.717 64.522 63.100 -0.492 0.000 0.834 43 P CB 0.041 31.531 31.700 -0.350 0.000 0.783 44 D N -0.757 119.625 120.400 -0.030 0.000 2.378 44 D HA -0.061 4.578 4.640 -0.002 0.000 0.227 44 D C 1.128 177.464 176.300 0.060 0.000 1.012 44 D CA 0.642 54.644 54.000 0.003 0.000 0.905 44 D CB -0.427 40.376 40.800 0.005 0.000 0.895 44 D HN 0.132 nan 8.370 nan 0.000 0.532 45 A N 0.230 123.117 122.820 0.111 0.000 2.387 45 A HA 0.322 4.642 4.320 -0.002 0.000 0.234 45 A C 0.783 178.572 177.584 0.342 0.000 1.253 45 A CA -0.440 51.741 52.037 0.240 0.000 0.894 45 A CB -0.060 19.154 19.000 0.358 0.000 0.963 45 A HN 0.209 nan 8.150 nan 0.000 0.508 46 L N 0.666 121.986 121.223 0.162 0.000 2.295 46 L HA 0.308 4.647 4.340 -0.002 0.000 0.285 46 L C -0.457 176.369 176.870 -0.073 0.000 1.035 46 L CA -0.912 53.964 54.840 0.060 0.000 0.806 46 L CB 1.356 43.352 42.059 -0.105 0.000 1.214 46 L HN 0.159 nan 8.230 nan 0.000 0.426 47 D N 2.596 122.863 120.400 -0.222 0.000 2.349 47 D HA 0.008 4.647 4.640 -0.002 0.000 0.266 47 D C 1.449 177.640 176.300 -0.182 0.000 1.293 47 D CA -0.201 53.724 54.000 -0.124 0.000 0.926 47 D CB 0.851 41.588 40.800 -0.104 0.000 1.090 47 D HN 0.516 nan 8.370 nan 0.000 0.502 48 R N 2.611 122.995 120.500 -0.193 0.000 2.200 48 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 48 R C 0.979 177.008 176.300 -0.452 0.000 1.127 48 R CA 1.229 57.111 56.100 -0.363 0.000 0.989 48 R CB -0.462 29.534 30.300 -0.508 0.000 0.869 48 R HN 0.355 nan 8.270 nan 0.000 0.459 49 F N 0.174 120.078 119.950 -0.077 0.000 2.698 49 F HA 0.160 4.686 4.527 -0.002 0.000 0.295 49 F C 1.820 177.581 175.800 -0.066 0.000 1.124 49 F CA -0.301 57.664 58.000 -0.058 0.000 1.426 49 F CB -0.101 38.877 39.000 -0.036 0.000 1.120 49 F HN -0.053 nan 8.300 nan 0.000 0.583 50 L N -0.290 120.949 121.223 0.027 0.000 1.989 50 L HA -0.143 4.196 4.340 -0.002 0.000 0.211 50 L C 0.940 177.794 176.870 -0.027 0.000 1.071 50 L CA 1.423 56.240 54.840 -0.039 0.000 0.749 50 L CB -0.363 41.561 42.059 -0.225 0.000 0.890 50 L HN 0.090 nan 8.230 nan 0.000 0.431 51 c N -2.064 116.499 118.600 -0.063 0.000 2.423 51 c HA 0.509 5.078 4.570 -0.002 0.000 0.378 51 c C 1.943 176.032 174.090 -0.001 0.000 1.244 51 c CA 0.015 56.332 56.329 -0.019 0.000 1.978 51 c CB 1.268 43.758 42.510 -0.034 0.000 2.252 51 c HN 0.606 nan 8.230 nan 0.000 0.526 52 T N -2.250 112.341 114.554 0.062 0.000 3.039 52 T HA 0.128 4.478 4.350 -0.002 0.000 0.250 52 T C 0.101 174.787 174.700 -0.023 0.000 1.052 52 T CA 0.849 62.988 62.100 0.065 0.000 1.125 52 T CB -0.201 68.791 68.868 0.208 0.000 0.908 52 T HN 0.760 nan 8.240 nan 0.000 0.473 53 H N -0.069 118.964 119.070 -0.062 0.000 2.667 53 H HA 0.668 5.223 4.556 -0.001 0.000 0.353 53 H C -1.058 174.237 175.328 -0.055 0.000 1.072 53 H CA -1.102 54.921 56.048 -0.042 0.000 1.214 53 H CB 1.447 31.186 29.762 -0.039 0.000 1.600 53 H HN 0.218 nan 8.280 nan 0.000 0.527 54 I N 4.411 125.015 120.570 0.056 0.000 2.410 54 I HA 0.315 4.484 4.170 -0.002 0.000 0.286 54 I C -0.416 175.715 176.117 0.022 0.000 1.009 54 I CA -0.454 60.850 61.300 0.006 0.000 1.111 54 I CB 1.352 39.343 38.000 -0.015 0.000 1.262 54 I HN 0.406 nan 8.210 nan 0.000 0.443 55 I N 6.150 126.652 120.570 -0.114 0.000 2.336 55 I HA 0.224 4.393 4.170 -0.002 0.000 0.292 55 I C -0.653 175.444 176.117 -0.034 0.000 0.991 55 I CA -0.762 60.443 61.300 -0.157 0.000 1.227 55 I CB 1.233 38.877 38.000 -0.594 0.000 1.366 55 I HN 0.469 nan 8.210 nan 0.000 0.466 56 Y N 5.461 125.747 120.300 -0.022 0.000 2.336 56 Y HA 0.277 4.826 4.550 -0.001 0.000 0.335 56 Y C 0.005 175.876 175.900 -0.049 0.000 1.046 56 Y CA 0.266 58.400 58.100 0.057 0.000 1.198 56 Y CB 1.012 39.588 38.460 0.194 0.000 1.182 56 Y HN 0.502 nan 8.280 nan 0.000 0.502 57 S N 6.304 121.706 115.700 -0.496 0.000 2.532 57 S HA 0.638 5.107 4.470 -0.002 0.000 0.299 57 S C -1.432 172.843 174.600 -0.541 0.000 1.105 57 S CA -0.525 57.262 58.200 -0.688 0.000 1.018 57 S CB 0.685 63.072 63.200 -1.356 0.000 1.021 57 S HN 0.529 nan 8.310 nan 0.000 0.483 58 F N 0.881 120.881 119.950 0.082 0.000 2.640 58 F HA 0.798 5.324 4.527 -0.001 0.000 0.324 58 F C 0.286 176.260 175.800 0.290 0.000 1.077 58 F CA -1.021 57.065 58.000 0.143 0.000 0.965 58 F CB 1.320 40.316 39.000 -0.006 0.000 1.351 58 F HN 0.604 nan 8.300 nan 0.000 0.487 59 A N 1.383 124.527 122.820 0.541 0.000 2.312 59 A HA 0.611 4.930 4.320 -0.002 0.000 0.328 59 A C -0.592 177.321 177.584 0.549 0.000 1.158 59 A CA -0.524 51.825 52.037 0.520 0.000 0.821 59 A CB 0.927 20.124 19.000 0.329 0.000 1.170 59 A HN 0.718 nan 8.150 nan 0.000 0.490 60 N N -0.032 119.027 118.700 0.600 0.000 2.476 60 N HA 0.584 5.323 4.740 -0.002 0.000 0.287 60 N C -0.896 174.789 175.510 0.292 0.000 1.262 60 N CA -0.437 52.963 53.050 0.583 0.000 0.980 60 N CB 0.527 39.212 38.487 0.330 0.000 1.163 60 N HN 0.487 nan 8.380 nan 0.000 0.592 61 I N 0.641 121.331 120.570 0.201 0.000 2.560 61 I HA 0.177 4.346 4.170 -0.002 0.000 0.278 61 I C -0.872 175.206 176.117 -0.065 0.000 1.089 61 I CA -0.395 60.914 61.300 0.016 0.000 1.086 61 I CB 1.394 39.269 38.000 -0.209 0.000 1.202 61 I HN 0.212 nan 8.210 nan 0.000 0.471 62 S N 4.324 120.017 115.700 -0.011 0.000 2.509 62 S HA 0.376 4.845 4.470 -0.002 0.000 0.297 62 S C 0.542 175.179 174.600 0.063 0.000 1.118 62 S CA -0.521 57.665 58.200 -0.024 0.000 1.074 62 S CB 1.168 64.352 63.200 -0.027 0.000 1.038 62 S HN 0.704 nan 8.310 nan 0.000 0.498 63 N N 2.537 121.259 118.700 0.037 0.000 2.710 63 N HA -0.169 4.570 4.740 -0.002 0.000 0.249 63 N C -0.845 174.773 175.510 0.180 0.000 1.059 63 N CA 1.132 54.250 53.050 0.112 0.000 0.720 63 N CB -1.206 37.371 38.487 0.151 0.000 0.983 63 N HN 0.782 nan 8.380 nan 0.000 0.544 64 D N -2.213 118.206 120.400 0.033 0.000 2.837 64 D HA -0.213 4.426 4.640 -0.002 0.000 0.230 64 D C -0.312 175.947 176.300 -0.070 0.000 1.152 64 D CA 1.281 55.254 54.000 -0.044 0.000 0.736 64 D CB -1.685 39.072 40.800 -0.072 0.000 1.084 64 D HN 0.690 nan 8.370 nan 0.000 0.429 65 H N -0.566 118.563 119.070 0.097 0.000 2.600 65 H HA 0.523 5.078 4.556 -0.002 0.000 0.357 65 H C 0.258 175.653 175.328 0.112 0.000 1.106 65 H CA -0.849 55.279 56.048 0.133 0.000 1.193 65 H CB 1.564 31.372 29.762 0.077 0.000 1.594 65 H HN 0.097 nan 8.280 nan 0.000 0.526 66 I N 2.709 123.411 120.570 0.220 0.000 2.581 66 I HA 0.010 4.180 4.170 -0.002 0.000 0.285 66 I C -0.503 175.384 176.117 -0.383 0.000 1.129 66 I CA 0.702 62.003 61.300 0.002 0.000 1.397 66 I CB -0.180 37.760 38.000 -0.100 0.000 1.399 66 I HN 0.663 nan 8.210 nan 0.000 0.537 67 D N 4.648 124.927 120.400 -0.203 0.000 2.533 67 D HA 0.426 5.065 4.640 -0.002 0.000 0.247 67 D C -0.426 175.925 176.300 0.084 0.000 1.056 67 D CA -0.243 53.695 54.000 -0.104 0.000 1.054 67 D CB 1.685 42.520 40.800 0.058 0.000 1.400 67 D HN 0.579 nan 8.370 nan 0.000 0.533 68 T N -1.558 113.170 114.554 0.289 0.000 2.748 68 T HA 0.039 4.388 4.350 -0.002 0.000 0.304 68 T C 0.388 175.294 174.700 0.344 0.000 1.041 68 T CA -0.367 61.957 62.100 0.373 0.000 1.033 68 T CB 0.861 69.868 68.868 0.232 0.000 0.995 68 T HN 0.560 nan 8.240 nan 0.000 0.536 69 W N 0.225 121.666 121.300 0.234 0.000 3.517 69 W HA 0.341 5.000 4.660 -0.002 0.000 0.234 69 W C 0.322 176.976 176.519 0.225 0.000 0.972 69 W CA 0.086 57.572 57.345 0.235 0.000 2.002 69 W CB 0.005 29.654 29.460 0.315 0.000 1.018 69 W HN 0.663 nan 8.180 nan 0.000 0.712 70 E N 1.679 122.220 120.200 0.569 0.000 2.313 70 E HA 0.036 4.385 4.350 -0.002 0.000 0.272 70 E C 1.401 178.119 176.600 0.196 0.000 1.038 70 E CA -0.233 56.426 56.400 0.432 0.000 0.863 70 E CB 0.209 30.124 29.700 0.357 0.000 1.060 70 E HN 0.209 nan 8.360 nan 0.000 0.402 71 W N 4.626 126.054 121.300 0.214 0.000 2.331 71 W HA -0.207 4.452 4.660 -0.001 0.000 0.291 71 W C 0.407 176.998 176.519 0.120 0.000 1.214 71 W CA 1.430 58.860 57.345 0.142 0.000 1.228 71 W CB -0.634 28.910 29.460 0.140 0.000 1.135 71 W HN 0.519 nan 8.180 nan 0.000 0.537 72 N N 0.610 118.660 118.700 -1.083 0.000 2.321 72 N HA -0.032 4.707 4.740 -0.002 0.000 0.242 72 N C 0.475 175.667 175.510 -0.530 0.000 1.141 72 N CA 0.097 52.552 53.050 -0.992 0.000 0.864 72 N CB -0.602 36.827 38.487 -1.764 0.000 1.100 72 N HN -0.097 nan 8.380 nan 0.000 0.510 73 D N 0.941 121.099 120.400 -0.403 0.000 2.104 73 D HA -0.114 4.525 4.640 -0.002 0.000 0.194 73 D C 1.878 177.567 176.300 -1.018 0.000 0.994 73 D CA 1.028 54.690 54.000 -0.564 0.000 0.830 73 D CB 0.084 40.580 40.800 -0.507 0.000 0.959 73 D HN 0.089 nan 8.370 nan 0.000 0.452 74 V N 1.010 120.467 119.914 -0.761 0.000 2.324 74 V HA -0.281 3.838 4.120 -0.002 0.000 0.250 74 V C 2.477 178.403 176.094 -0.278 0.000 1.060 74 V CA 2.113 64.096 62.300 -0.528 0.000 1.042 74 V CB -0.993 30.713 31.823 -0.195 0.000 0.650 74 V HN 0.240 nan 8.190 nan 0.000 0.450 75 T N 0.621 115.032 114.554 -0.239 0.000 2.701 75 T HA -0.097 4.252 4.350 -0.002 0.000 0.263 75 T C 1.897 176.539 174.700 -0.096 0.000 1.040 75 T CA 1.584 63.605 62.100 -0.132 0.000 1.147 75 T CB -0.342 68.451 68.868 -0.126 0.000 0.865 75 T HN 0.326 nan 8.240 nan 0.000 0.426 76 L N -0.362 120.798 121.223 -0.105 0.000 2.083 76 L HA -0.106 4.234 4.340 -0.002 0.000 0.209 76 L C 2.602 179.476 176.870 0.005 0.000 1.083 76 L CA 1.260 56.117 54.840 0.029 0.000 0.752 76 L CB -0.790 41.385 42.059 0.192 0.000 0.899 76 L HN 0.219 nan 8.230 nan 0.000 0.433 77 Y N 0.923 121.056 120.300 -0.278 0.000 2.053 77 Y HA -0.207 4.342 4.550 -0.002 0.000 0.277 77 Y C 2.669 178.368 175.900 -0.334 0.000 1.159 77 Y CA 1.143 59.001 58.100 -0.404 0.000 1.125 77 Y CB -1.491 36.730 38.460 -0.398 0.000 0.969 77 Y HN 0.118 nan 8.280 nan 0.000 0.492 78 G N -0.693 108.076 108.800 -0.052 0.000 2.446 78 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.217 78 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.217 78 G C 1.878 176.721 174.900 -0.096 0.000 1.168 78 G CA 1.024 46.065 45.100 -0.097 0.000 0.771 78 G HN 0.381 nan 8.290 nan 0.000 0.551 79 M N -0.341 119.222 119.600 -0.062 0.000 2.144 79 M HA -0.088 4.391 4.480 -0.002 0.000 0.260 79 M C 2.318 178.570 176.300 -0.080 0.000 1.067 79 M CA 1.397 56.666 55.300 -0.053 0.000 1.095 79 M CB -0.073 32.520 32.600 -0.010 0.000 1.365 79 M HN 0.317 nan 8.290 nan 0.000 0.406 80 L N 0.615 121.785 121.223 -0.089 0.000 2.034 80 L HA -0.109 4.230 4.340 -0.002 0.000 0.203 80 L C 1.775 178.560 176.870 -0.141 0.000 1.074 80 L CA 1.845 56.622 54.840 -0.106 0.000 0.748 80 L CB -1.014 41.029 42.059 -0.028 0.000 0.905 80 L HN 0.280 nan 8.230 nan 0.000 0.439 81 N N -0.683 117.900 118.700 -0.196 0.000 2.364 81 N HA -0.148 4.591 4.740 -0.002 0.000 0.183 81 N C 1.569 176.977 175.510 -0.171 0.000 1.022 81 N CA 1.551 54.468 53.050 -0.222 0.000 0.883 81 N CB -0.458 37.836 38.487 -0.323 0.000 0.965 81 N HN 0.456 nan 8.380 nan 0.000 0.438 82 T N 1.705 116.173 114.554 -0.142 0.000 2.881 82 T HA 0.007 4.356 4.350 -0.002 0.000 0.270 82 T C 2.008 176.633 174.700 -0.126 0.000 1.068 82 T CA 0.433 62.462 62.100 -0.117 0.000 1.131 82 T CB -0.075 68.738 68.868 -0.091 0.000 0.871 82 T HN 0.214 nan 8.240 nan 0.000 0.479 83 L N 0.348 121.485 121.223 -0.144 0.000 2.353 83 L HA -0.026 4.313 4.340 -0.002 0.000 0.220 83 L C 2.404 179.145 176.870 -0.215 0.000 1.133 83 L CA 1.077 55.810 54.840 -0.178 0.000 0.798 83 L CB -0.402 41.547 42.059 -0.183 0.000 0.922 83 L HN 0.193 nan 8.230 nan 0.000 0.445 84 K N -0.376 119.915 120.400 -0.182 0.000 2.366 84 K HA -0.026 4.293 4.320 -0.002 0.000 0.198 84 K C 1.582 178.093 176.600 -0.149 0.000 1.044 84 K CA 0.254 56.435 56.287 -0.176 0.000 0.973 84 K CB -0.017 32.390 32.500 -0.155 0.000 0.767 84 K HN 0.322 nan 8.250 nan 0.000 0.475 85 N N 1.489 120.111 118.700 -0.130 0.000 2.058 85 N HA -0.143 4.596 4.740 -0.002 0.000 0.191 85 N C 1.524 176.986 175.510 -0.081 0.000 1.037 85 N CA 1.333 54.327 53.050 -0.094 0.000 0.848 85 N CB -0.111 38.330 38.487 -0.077 0.000 1.021 85 N HN 0.177 nan 8.380 nan 0.000 0.422 86 R N 0.059 120.501 120.500 -0.098 0.000 2.275 86 R HA 0.105 4.444 4.340 -0.002 0.000 0.199 86 R C 0.063 176.313 176.300 -0.083 0.000 0.989 86 R CA 0.207 56.279 56.100 -0.047 0.000 1.016 86 R CB 0.065 30.362 30.300 -0.005 0.000 0.918 86 R HN 0.078 nan 8.270 nan 0.000 0.473 87 N N 0.041 118.614 118.700 -0.211 0.000 2.648 87 N HA 0.164 4.903 4.740 -0.002 0.000 0.261 87 N C -2.443 172.975 175.510 -0.154 0.000 1.138 87 N CA -2.073 50.836 53.050 -0.235 0.000 0.804 87 N CB 1.808 39.952 38.487 -0.573 0.000 1.237 87 N HN -0.245 nan 8.380 nan 0.000 0.532 88 P HA 0.034 nan 4.420 nan 0.000 0.218 88 P C 0.432 177.682 177.300 -0.083 0.000 1.149 88 P CA 1.024 64.079 63.100 -0.075 0.000 0.817 88 P CB 0.443 32.117 31.700 -0.043 0.000 0.785 89 N N -0.879 117.778 118.700 -0.071 0.000 2.512 89 N HA -0.034 4.706 4.740 -0.002 0.000 0.183 89 N C 0.367 175.802 175.510 -0.125 0.000 1.073 89 N CA 0.210 53.215 53.050 -0.075 0.000 0.911 89 N CB -0.714 37.753 38.487 -0.032 0.000 0.964 89 N HN 0.109 nan 8.380 nan 0.000 0.447 90 L N 1.310 122.442 121.223 -0.152 0.000 2.433 90 L HA 0.171 4.510 4.340 -0.002 0.000 0.275 90 L C -0.347 176.406 176.870 -0.194 0.000 1.128 90 L CA -0.160 54.570 54.840 -0.184 0.000 0.875 90 L CB 0.057 41.993 42.059 -0.205 0.000 1.171 90 L HN -0.148 nan 8.230 nan 0.000 0.463 91 K N 2.976 123.208 120.400 -0.280 0.000 2.098 91 K HA 0.660 4.979 4.320 -0.002 0.000 0.261 91 K C -0.399 176.127 176.600 -0.123 0.000 0.987 91 K CA -0.320 55.820 56.287 -0.245 0.000 0.916 91 K CB 1.526 33.778 32.500 -0.413 0.000 1.039 91 K HN 0.629 nan 8.250 nan 0.000 0.455 92 T N 2.176 116.726 114.554 -0.007 0.000 2.881 92 T HA 0.606 4.955 4.350 -0.002 0.000 0.290 92 T C -1.237 173.608 174.700 0.242 0.000 1.000 92 T CA -0.700 61.470 62.100 0.117 0.000 0.978 92 T CB 0.713 69.635 68.868 0.090 0.000 0.997 92 T HN 0.138 nan 8.240 nan 0.000 0.443 93 L N 2.897 124.249 121.223 0.215 0.000 2.370 93 L HA 0.710 5.049 4.340 -0.002 0.000 0.266 93 L C -0.884 175.903 176.870 -0.139 0.000 1.002 93 L CA -0.903 53.994 54.840 0.094 0.000 0.818 93 L CB 1.614 43.737 42.059 0.108 0.000 1.325 93 L HN 0.447 nan 8.230 nan 0.000 0.418 94 L N 1.022 121.951 121.223 -0.490 0.000 2.295 94 L HA 0.660 4.999 4.340 -0.002 0.000 0.285 94 L C -0.044 176.752 176.870 -0.124 0.000 1.035 94 L CA 0.199 54.637 54.840 -0.669 0.000 0.806 94 L CB 1.659 42.948 42.059 -1.283 0.000 1.214 94 L HN 0.596 nan 8.230 nan 0.000 0.426 95 S N 4.377 120.125 115.700 0.080 0.000 2.422 95 S HA 0.529 4.998 4.470 -0.002 0.000 0.298 95 S C -0.738 174.086 174.600 0.373 0.000 1.118 95 S CA -0.544 57.821 58.200 0.273 0.000 1.083 95 S CB 0.809 64.268 63.200 0.432 0.000 0.971 95 S HN 0.678 nan 8.310 nan 0.000 0.478 96 V N 6.249 126.350 119.914 0.312 0.000 2.481 96 V HA 0.868 4.987 4.120 -0.002 0.000 0.286 96 V C 0.810 177.009 176.094 0.175 0.000 1.042 96 V CA 1.251 63.709 62.300 0.263 0.000 0.928 96 V CB 0.555 32.534 31.823 0.260 0.000 0.986 96 V HN 1.305 nan 8.190 nan 0.000 0.462 97 G N 4.054 112.813 108.800 -0.068 0.000 2.254 97 G HA2 0.500 4.459 3.960 -0.002 0.000 0.193 97 G HA3 0.500 4.459 3.960 -0.002 0.000 0.193 97 G C 0.583 175.064 174.900 -0.699 0.000 1.233 97 G CA 0.128 45.005 45.100 -0.371 0.000 1.290 97 G HN 2.595 nan 8.290 nan 0.000 0.517 98 G N -2.294 105.722 108.800 -1.306 0.000 2.603 98 G HA2 0.073 4.032 3.960 -0.002 0.000 0.686 98 G HA3 0.073 4.032 3.960 -0.002 0.000 0.686 98 G C 0.584 174.914 174.900 -0.951 0.000 1.286 98 G CA 0.503 44.349 45.100 -2.089 0.000 0.871 98 G HN 1.237 nan 8.290 nan 0.000 0.568 99 W N -0.122 120.871 121.300 -0.512 0.000 2.476 99 W HA -0.009 4.650 4.660 -0.001 0.000 0.281 99 W C 2.204 178.649 176.519 -0.122 0.000 1.230 99 W CA 1.057 58.259 57.345 -0.239 0.000 1.287 99 W CB -0.227 29.118 29.460 -0.192 0.000 1.108 99 W HN 0.639 nan 8.180 nan 0.000 0.567 100 N N 0.021 118.759 118.700 0.064 0.000 2.461 100 N HA -0.069 4.670 4.740 -0.002 0.000 0.188 100 N C 1.329 177.006 175.510 0.279 0.000 1.134 100 N CA 0.033 53.168 53.050 0.142 0.000 0.878 100 N CB -0.334 38.240 38.487 0.145 0.000 0.972 100 N HN -0.060 nan 8.380 nan 0.000 0.456 101 F N 1.216 121.187 119.950 0.035 0.000 2.187 101 F HA 0.165 4.691 4.527 -0.002 0.000 0.295 101 F C 1.217 177.049 175.800 0.054 0.000 1.091 101 F CA 0.879 58.941 58.000 0.104 0.000 1.308 101 F CB 0.162 39.141 39.000 -0.034 0.000 1.030 101 F HN -0.035 nan 8.300 nan 0.000 0.487 102 G N 0.353 109.324 108.800 0.285 0.000 3.081 102 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.603 102 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.603 102 G C 0.660 175.745 174.900 0.308 0.000 1.106 102 G CA 0.196 45.413 45.100 0.194 0.000 1.001 102 G HN 0.758 nan 8.290 nan 0.000 0.445 103 S N 0.608 116.493 115.700 0.309 0.000 2.461 103 S HA -0.243 4.226 4.470 -0.002 0.000 0.246 103 S C 2.052 176.854 174.600 0.338 0.000 1.007 103 S CA 1.947 60.397 58.200 0.417 0.000 0.976 103 S CB -0.067 63.412 63.200 0.464 0.000 0.763 103 S HN 0.702 nan 8.310 nan 0.000 0.508 104 Q N 1.863 121.791 119.800 0.212 0.000 1.965 104 Q HA 0.016 4.355 4.340 -0.002 0.000 0.200 104 Q C 2.578 178.629 176.000 0.085 0.000 0.981 104 Q CA 1.526 57.408 55.803 0.132 0.000 0.834 104 Q CB -0.569 28.210 28.738 0.069 0.000 0.900 104 Q HN 0.681 nan 8.270 nan 0.000 0.426 105 R N -0.367 120.156 120.500 0.037 0.000 2.096 105 R HA -0.138 4.201 4.340 -0.002 0.000 0.240 105 R C 2.266 178.583 176.300 0.028 0.000 1.139 105 R CA 1.240 57.311 56.100 -0.049 0.000 0.952 105 R CB -0.538 29.588 30.300 -0.290 0.000 0.854 105 R HN 0.145 nan 8.270 nan 0.000 0.436 106 F N 1.415 121.390 119.950 0.042 0.000 2.171 106 F HA -0.208 4.318 4.527 -0.002 0.000 0.300 106 F C 2.750 178.087 175.800 -0.772 0.000 1.090 106 F CA 1.343 59.016 58.000 -0.544 0.000 1.293 106 F CB -0.641 37.574 39.000 -1.308 0.000 1.013 106 F HN -0.052 nan 8.300 nan 0.000 0.486 107 S N -0.165 115.489 115.700 -0.076 0.000 2.351 107 S HA -0.238 4.231 4.470 -0.002 0.000 0.220 107 S C 2.204 176.802 174.600 -0.002 0.000 1.035 107 S CA 1.731 60.028 58.200 0.161 0.000 1.031 107 S CB -0.288 63.087 63.200 0.293 0.000 0.928 107 S HN 0.385 nan 8.310 nan 0.000 0.433 108 K N 0.595 120.979 120.400 -0.026 0.000 2.015 108 K HA -0.128 4.191 4.320 -0.002 0.000 0.216 108 K C 2.087 178.627 176.600 -0.099 0.000 1.052 108 K CA 2.073 58.322 56.287 -0.064 0.000 0.937 108 K CB -0.594 31.872 32.500 -0.058 0.000 0.719 108 K HN 0.462 nan 8.250 nan 0.000 0.446 109 I N 0.844 121.333 120.570 -0.136 0.000 2.185 109 I HA -0.322 3.847 4.170 -0.002 0.000 0.246 109 I C 2.437 178.495 176.117 -0.098 0.000 1.088 109 I CA 1.465 62.666 61.300 -0.166 0.000 1.347 109 I CB -0.438 37.353 38.000 -0.347 0.000 1.041 109 I HN 0.225 nan 8.210 nan 0.000 0.415 110 A N -0.382 122.393 122.820 -0.075 0.000 2.021 110 A HA -0.040 4.279 4.320 -0.002 0.000 0.216 110 A C 2.424 179.981 177.584 -0.045 0.000 1.163 110 A CA 1.159 53.227 52.037 0.051 0.000 0.676 110 A CB -0.295 18.843 19.000 0.231 0.000 0.818 110 A HN 0.350 nan 8.150 nan 0.000 0.453 111 S N 0.652 116.196 115.700 -0.259 0.000 2.335 111 S HA -0.073 4.396 4.470 -0.002 0.000 0.217 111 S C 1.135 175.643 174.600 -0.153 0.000 1.032 111 S CA 0.277 58.140 58.200 -0.562 0.000 0.985 111 S CB -0.438 62.498 63.200 -0.440 0.000 0.896 111 S HN 0.691 nan 8.310 nan 0.000 0.445 112 N N 1.882 120.533 118.700 -0.083 0.000 2.447 112 N HA 0.023 4.762 4.740 -0.002 0.000 0.263 112 N C 0.601 176.116 175.510 0.008 0.000 1.226 112 N CA 0.447 53.483 53.050 -0.022 0.000 0.906 112 N CB 1.014 39.484 38.487 -0.028 0.000 1.060 112 N HN 0.164 nan 8.380 nan 0.000 0.468 113 T N 3.747 118.317 114.554 0.027 0.000 2.777 113 T HA -0.152 4.198 4.350 -0.002 0.000 0.266 113 T C 1.596 176.310 174.700 0.025 0.000 1.040 113 T CA 1.371 63.494 62.100 0.037 0.000 1.141 113 T CB 0.048 68.939 68.868 0.040 0.000 0.868 113 T HN 0.575 nan 8.240 nan 0.000 0.444 114 Q N 1.123 120.932 119.800 0.016 0.000 2.016 114 Q HA -0.019 4.320 4.340 -0.002 0.000 0.200 114 Q C 2.686 178.688 176.000 0.004 0.000 0.978 114 Q CA 1.471 57.280 55.803 0.010 0.000 0.833 114 Q CB -0.637 28.105 28.738 0.008 0.000 0.895 114 Q HN 0.363 nan 8.270 nan 0.000 0.427 115 S N 0.236 115.935 115.700 -0.003 0.000 2.374 115 S HA -0.274 4.195 4.470 -0.002 0.000 0.227 115 S C 1.966 176.578 174.600 0.019 0.000 1.037 115 S CA 1.706 59.898 58.200 -0.014 0.000 1.024 115 S CB -0.179 62.999 63.200 -0.035 0.000 0.861 115 S HN 0.359 nan 8.310 nan 0.000 0.456 116 R N 0.308 120.832 120.500 0.040 0.000 2.083 116 R HA -0.121 4.218 4.340 -0.002 0.000 0.237 116 R C 2.480 178.836 176.300 0.093 0.000 1.137 116 R CA 1.766 57.927 56.100 0.101 0.000 0.951 116 R CB -0.308 30.047 30.300 0.091 0.000 0.851 116 R HN 0.254 nan 8.270 nan 0.000 0.434 117 R N 0.367 120.889 120.500 0.036 0.000 2.070 117 R HA -0.066 4.273 4.340 -0.002 0.000 0.233 117 R C 1.947 178.234 176.300 -0.021 0.000 1.137 117 R CA 2.591 58.693 56.100 0.005 0.000 0.945 117 R CB -1.062 29.239 30.300 0.001 0.000 0.845 117 R HN 0.264 nan 8.270 nan 0.000 0.430 118 T N 1.189 115.720 114.554 -0.039 0.000 2.597 118 T HA -0.218 4.131 4.350 -0.002 0.000 0.267 118 T C 1.477 176.073 174.700 -0.173 0.000 1.053 118 T CA 1.826 63.840 62.100 -0.144 0.000 1.165 118 T CB -0.652 68.097 68.868 -0.199 0.000 0.863 118 T HN 0.310 nan 8.240 nan 0.000 0.427 119 F N 1.804 121.620 119.950 -0.223 0.000 2.046 119 F HA -0.090 4.436 4.527 -0.001 0.000 0.297 119 F C 2.112 177.866 175.800 -0.076 0.000 1.123 119 F CA 0.886 58.785 58.000 -0.168 0.000 1.199 119 F CB -0.809 38.111 39.000 -0.133 0.000 0.972 119 F HN 0.113 nan 8.300 nan 0.000 0.474 120 I N 0.380 120.764 120.570 -0.310 0.000 2.151 120 I HA -0.379 3.790 4.170 -0.002 0.000 0.243 120 I C 2.607 178.600 176.117 -0.206 0.000 1.080 120 I CA 2.017 63.097 61.300 -0.365 0.000 1.339 120 I CB -0.652 37.246 38.000 -0.169 0.000 1.039 120 I HN 0.189 nan 8.210 nan 0.000 0.409 121 K N 0.900 121.233 120.400 -0.111 0.000 2.097 121 K HA -0.187 4.132 4.320 -0.002 0.000 0.206 121 K C 2.247 178.847 176.600 0.000 0.000 1.049 121 K CA 1.778 58.045 56.287 -0.033 0.000 0.933 121 K CB -0.052 32.441 32.500 -0.013 0.000 0.717 121 K HN 0.389 nan 8.250 nan 0.000 0.442 122 S N -0.394 115.290 115.700 -0.026 0.000 2.481 122 S HA -0.057 4.412 4.470 -0.002 0.000 0.231 122 S C 1.848 176.498 174.600 0.084 0.000 0.996 122 S CA 0.846 59.101 58.200 0.091 0.000 0.942 122 S CB -0.160 63.135 63.200 0.159 0.000 0.768 122 S HN 0.090 nan 8.310 nan 0.000 0.520 123 V N 3.051 122.945 119.914 -0.034 0.000 2.244 123 V HA -0.023 4.096 4.120 -0.002 0.000 0.244 123 V C -0.232 175.926 176.094 0.107 0.000 1.042 123 V CA 1.694 64.012 62.300 0.030 0.000 1.006 123 V CB -1.762 30.049 31.823 -0.020 0.000 0.641 123 V HN 0.349 nan 8.190 nan 0.000 0.446 124 P HA -0.143 nan 4.420 nan 0.000 0.215 124 P C -1.425 175.885 177.300 0.018 0.000 1.163 124 P CA 2.207 65.283 63.100 -0.040 0.000 0.894 124 P CB -1.273 30.426 31.700 -0.002 0.000 0.791 125 P HA -0.195 nan 4.420 nan 0.000 0.211 125 P C 1.517 178.883 177.300 0.111 0.000 1.179 125 P CA 1.122 64.267 63.100 0.075 0.000 0.910 125 P CB -0.601 31.164 31.700 0.108 0.000 0.785 126 F N -0.051 119.943 119.950 0.073 0.000 2.115 126 F HA -0.255 4.272 4.527 -0.001 0.000 0.300 126 F C 1.998 177.925 175.800 0.211 0.000 1.092 126 F CA 1.583 59.689 58.000 0.177 0.000 1.245 126 F CB -0.834 38.304 39.000 0.231 0.000 0.995 126 F HN -0.225 nan 8.300 nan 0.000 0.481 127 L N -0.602 120.799 121.223 0.297 0.000 2.005 127 L HA -0.211 4.128 4.340 -0.002 0.000 0.207 127 L C 2.734 179.632 176.870 0.047 0.000 1.072 127 L CA 1.085 56.059 54.840 0.224 0.000 0.744 127 L CB -0.737 41.371 42.059 0.082 0.000 0.895 127 L HN -0.000 nan 8.230 nan 0.000 0.433 128 R N -0.183 120.296 120.500 -0.034 0.000 2.091 128 R HA -0.120 4.219 4.340 -0.002 0.000 0.238 128 R C 2.236 178.441 176.300 -0.158 0.000 1.136 128 R CA 1.729 57.774 56.100 -0.092 0.000 0.959 128 R CB -1.451 28.800 30.300 -0.082 0.000 0.856 128 R HN 0.341 nan 8.270 nan 0.000 0.437 129 T N 0.236 114.659 114.554 -0.218 0.000 2.720 129 T HA -0.141 4.208 4.350 -0.002 0.000 0.268 129 T C 0.987 175.358 174.700 -0.549 0.000 1.037 129 T CA 1.618 63.474 62.100 -0.407 0.000 1.144 129 T CB -0.209 68.320 68.868 -0.566 0.000 0.864 129 T HN 0.521 nan 8.240 nan 0.000 0.444 130 H N -0.779 118.126 119.070 -0.275 0.000 2.520 130 H HA 0.444 4.999 4.556 -0.001 0.000 0.284 130 H C 1.386 176.399 175.328 -0.525 0.000 1.037 130 H CA 0.073 55.913 56.048 -0.348 0.000 1.168 130 H CB 0.299 29.842 29.762 -0.365 0.000 1.497 130 H HN 0.389 nan 8.280 nan 0.000 0.547 131 G N 0.600 109.209 108.800 -0.317 0.000 2.212 131 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.255 131 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.255 131 G C -0.465 174.159 174.900 -0.459 0.000 1.062 131 G CA -0.305 44.579 45.100 -0.359 0.000 0.815 131 G HN 0.201 nan 8.290 nan 0.000 0.497 132 F N -0.016 119.847 119.950 -0.146 0.000 2.421 132 F HA 0.491 5.018 4.527 -0.001 0.000 0.337 132 F C 1.132 176.860 175.800 -0.120 0.000 1.105 132 F CA -0.983 56.936 58.000 -0.136 0.000 1.049 132 F CB 1.545 40.463 39.000 -0.137 0.000 1.139 132 F HN 0.021 nan 8.300 nan 0.000 0.479 133 D N 0.745 121.210 120.400 0.109 0.000 2.340 133 D HA 0.320 4.959 4.640 -0.002 0.000 0.220 133 D C 0.720 177.028 176.300 0.013 0.000 1.039 133 D CA 0.463 54.475 54.000 0.021 0.000 0.866 133 D CB 0.388 41.190 40.800 0.002 0.000 0.913 133 D HN 0.664 nan 8.370 nan 0.000 0.523 134 G N -0.357 108.469 108.800 0.043 0.000 2.349 134 G HA2 0.405 4.364 3.960 -0.002 0.000 0.294 134 G HA3 0.405 4.364 3.960 -0.002 0.000 0.294 134 G C -2.269 172.653 174.900 0.037 0.000 1.380 134 G CA -0.977 44.127 45.100 0.007 0.000 0.811 134 G HN 0.056 nan 8.290 nan 0.000 0.519 135 L N 0.248 121.560 121.223 0.149 0.000 2.346 135 L HA 0.851 5.190 4.340 -0.002 0.000 0.274 135 L C -1.149 175.795 176.870 0.124 0.000 1.007 135 L CA -0.647 54.290 54.840 0.161 0.000 0.818 135 L CB 2.132 44.395 42.059 0.341 0.000 1.284 135 L HN 0.598 nan 8.230 nan 0.000 0.424 136 D N 3.686 124.149 120.400 0.106 0.000 2.408 136 D HA 0.348 4.987 4.640 -0.002 0.000 0.243 136 D C -1.139 175.271 176.300 0.184 0.000 1.075 136 D CA -0.139 53.928 54.000 0.113 0.000 0.832 136 D CB 1.056 41.949 40.800 0.155 0.000 1.162 136 D HN 0.569 nan 8.370 nan 0.000 0.515 137 L N 3.412 124.723 121.223 0.148 0.000 2.295 137 L HA 0.480 4.819 4.340 -0.002 0.000 0.288 137 L C 0.373 177.348 176.870 0.175 0.000 1.079 137 L CA -0.571 54.384 54.840 0.192 0.000 0.830 137 L CB 1.071 43.221 42.059 0.150 0.000 1.200 137 L HN 0.587 nan 8.230 nan 0.000 0.438 138 A N 4.549 127.460 122.820 0.152 0.000 3.264 138 A HA 0.105 4.424 4.320 -0.002 0.000 0.299 138 A C -0.465 176.984 177.584 -0.226 0.000 1.272 138 A CA -0.487 51.547 52.037 -0.006 0.000 1.030 138 A CB -0.210 18.866 19.000 0.126 0.000 1.102 138 A HN 0.726 nan 8.150 nan 0.000 0.615 139 W N 2.224 123.227 121.300 -0.496 0.000 2.585 139 W HA 0.455 5.114 4.660 -0.002 0.000 0.337 139 W C -1.227 174.870 176.519 -0.703 0.000 1.226 139 W CA -0.765 56.086 57.345 -0.823 0.000 1.463 139 W CB 0.018 28.851 29.460 -1.045 0.000 1.458 139 W HN 0.338 nan 8.180 nan 0.000 0.458 140 L N 9.002 129.987 121.223 -0.397 0.000 2.356 140 L HA 0.328 4.667 4.340 -0.002 0.000 0.264 140 L C -1.108 175.587 176.870 -0.292 0.000 1.029 140 L CA -0.663 53.571 54.840 -1.009 0.000 0.897 140 L CB -0.178 40.942 42.059 -1.565 0.000 1.256 140 L HN 0.178 nan 8.230 nan 0.000 0.444 141 Y N 1.154 121.436 120.300 -0.029 0.000 2.588 141 Y HA 0.538 5.088 4.550 -0.001 0.000 0.343 141 Y C -2.413 173.160 175.900 -0.544 0.000 1.065 141 Y CA -2.862 55.060 58.100 -0.296 0.000 1.038 141 Y CB 1.516 39.793 38.460 -0.306 0.000 1.297 141 Y HN 0.283 nan 8.280 nan 0.000 0.467 142 P HA 0.128 nan 4.420 nan 0.000 0.267 142 P C 0.053 177.046 177.300 -0.512 0.000 1.200 142 P CA 0.106 62.446 63.100 -1.267 0.000 0.772 142 P CB 0.616 31.316 31.700 -1.667 0.000 0.855 143 G N 1.532 110.185 108.800 -0.244 0.000 2.557 143 G HA2 0.161 4.120 3.960 -0.002 0.000 0.292 143 G HA3 0.161 4.120 3.960 -0.002 0.000 0.292 143 G C 0.933 175.735 174.900 -0.164 0.000 1.237 143 G CA -0.597 44.422 45.100 -0.134 0.000 0.978 143 G HN 0.558 nan 8.290 nan 0.000 0.498 144 R N -0.782 119.646 120.500 -0.120 0.000 2.127 144 R HA -0.039 4.300 4.340 -0.002 0.000 0.238 144 R C 1.745 178.004 176.300 -0.068 0.000 1.134 144 R CA 1.136 57.169 56.100 -0.111 0.000 0.975 144 R CB -0.161 30.089 30.300 -0.084 0.000 0.865 144 R HN 0.442 nan 8.270 nan 0.000 0.447 145 R N 0.308 120.797 120.500 -0.018 0.000 2.299 145 R HA 0.020 4.359 4.340 -0.002 0.000 0.197 145 R C 0.387 176.745 176.300 0.097 0.000 0.971 145 R CA 0.683 56.805 56.100 0.037 0.000 1.030 145 R CB 0.187 30.535 30.300 0.079 0.000 0.932 145 R HN 0.389 nan 8.270 nan 0.000 0.477 146 D N 0.590 121.023 120.400 0.056 0.000 2.349 146 D HA -0.017 4.622 4.640 -0.002 0.000 0.214 146 D C 1.471 177.772 176.300 0.002 0.000 1.063 146 D CA 0.199 54.275 54.000 0.126 0.000 0.847 146 D CB 0.410 41.201 40.800 -0.016 0.000 0.933 146 D HN 0.086 nan 8.370 nan 0.000 0.513 147 K N 1.038 121.398 120.400 -0.066 0.000 2.059 147 K HA -0.265 4.054 4.320 -0.002 0.000 0.212 147 K C 1.881 178.509 176.600 0.047 0.000 1.050 147 K CA 1.500 57.769 56.287 -0.030 0.000 0.927 147 K CB 0.251 32.721 32.500 -0.050 0.000 0.714 147 K HN -0.159 nan 8.250 nan 0.000 0.447 148 Q N -0.320 119.458 119.800 -0.036 0.000 2.016 148 Q HA -0.113 4.226 4.340 -0.002 0.000 0.200 148 Q C 2.128 178.134 176.000 0.010 0.000 0.978 148 Q CA 1.736 57.502 55.803 -0.062 0.000 0.833 148 Q CB -0.468 28.160 28.738 -0.183 0.000 0.895 148 Q HN 0.502 nan 8.270 nan 0.000 0.427 149 H N -1.037 118.119 119.070 0.143 0.000 2.353 149 H HA -0.163 4.392 4.556 -0.002 0.000 0.298 149 H C 1.855 177.348 175.328 0.276 0.000 1.103 149 H CA 1.457 57.633 56.048 0.213 0.000 1.293 149 H CB -0.578 29.362 29.762 0.297 0.000 1.372 149 H HN 0.238 nan 8.280 nan 0.000 0.501 150 F N 1.790 121.856 119.950 0.195 0.000 2.171 150 F HA -0.189 4.337 4.527 -0.001 0.000 0.300 150 F C 2.322 178.176 175.800 0.090 0.000 1.090 150 F CA 1.490 59.555 58.000 0.109 0.000 1.293 150 F CB -0.369 38.536 39.000 -0.158 0.000 1.013 150 F HN 0.004 nan 8.300 nan 0.000 0.486 151 T N -0.649 113.953 114.554 0.081 0.000 2.674 151 T HA -0.173 4.176 4.350 -0.002 0.000 0.265 151 T C 1.915 176.587 174.700 -0.046 0.000 1.039 151 T CA 2.062 64.157 62.100 -0.009 0.000 1.150 151 T CB -0.714 68.185 68.868 0.053 0.000 0.864 151 T HN 0.262 nan 8.240 nan 0.000 0.427 152 T N 2.838 117.399 114.554 0.013 0.000 2.580 152 T HA -0.127 4.222 4.350 -0.002 0.000 0.265 152 T C 1.918 176.593 174.700 -0.043 0.000 1.063 152 T CA 1.389 63.488 62.100 -0.002 0.000 1.170 152 T CB -0.723 68.189 68.868 0.075 0.000 0.863 152 T HN 0.142 nan 8.240 nan 0.000 0.418 153 L N 1.019 122.259 121.223 0.028 0.000 2.034 153 L HA -0.136 4.203 4.340 -0.002 0.000 0.217 153 L C 2.190 178.987 176.870 -0.123 0.000 1.077 153 L CA 1.692 56.548 54.840 0.027 0.000 0.769 153 L CB -0.783 41.380 42.059 0.174 0.000 0.890 153 L HN 0.353 nan 8.230 nan 0.000 0.435 154 I N -0.919 119.503 120.570 -0.246 0.000 2.252 154 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 154 I C 2.587 178.524 176.117 -0.299 0.000 1.102 154 I CA 1.504 62.623 61.300 -0.301 0.000 1.385 154 I CB -0.419 37.356 38.000 -0.375 0.000 1.064 154 I HN 0.351 nan 8.210 nan 0.000 0.414 155 K N 1.331 121.522 120.400 -0.348 0.000 2.009 155 K HA -0.230 4.090 4.320 -0.002 0.000 0.210 155 K C 1.949 178.287 176.600 -0.436 0.000 1.049 155 K CA 1.832 57.715 56.287 -0.674 0.000 0.929 155 K CB -0.043 32.093 32.500 -0.607 0.000 0.714 155 K HN 0.302 nan 8.250 nan 0.000 0.440 156 E N -0.001 120.034 120.200 -0.275 0.000 2.150 156 E HA -0.193 4.156 4.350 -0.002 0.000 0.193 156 E C 1.890 178.343 176.600 -0.245 0.000 0.985 156 E CA 1.082 57.360 56.400 -0.203 0.000 0.814 156 E CB -0.049 29.581 29.700 -0.118 0.000 0.752 156 E HN 0.259 nan 8.360 nan 0.000 0.466 157 M N 1.163 120.572 119.600 -0.318 0.000 2.175 157 M HA -0.125 4.354 4.480 -0.002 0.000 0.264 157 M C 1.959 177.804 176.300 -0.759 0.000 1.063 157 M CA 1.588 56.580 55.300 -0.514 0.000 1.119 157 M CB 0.101 32.391 32.600 -0.516 0.000 1.377 157 M HN -0.217 nan 8.290 nan 0.000 0.415 158 K N 0.154 120.237 120.400 -0.527 0.000 2.103 158 K HA 0.115 4.434 4.320 -0.002 0.000 0.204 158 K C 1.778 178.259 176.600 -0.198 0.000 1.052 158 K CA 1.524 57.586 56.287 -0.375 0.000 0.945 158 K CB -0.632 31.746 32.500 -0.202 0.000 0.722 158 K HN 0.339 nan 8.250 nan 0.000 0.443 159 A N 0.889 123.590 122.820 -0.197 0.000 1.859 159 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 159 A C 2.176 179.735 177.584 -0.042 0.000 1.198 159 A CA 2.220 54.193 52.037 -0.106 0.000 0.629 159 A CB -0.961 17.967 19.000 -0.119 0.000 0.830 159 A HN 0.506 nan 8.150 nan 0.000 0.446 160 E N -0.813 119.351 120.200 -0.060 0.000 2.085 160 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 160 E C 1.626 178.358 176.600 0.220 0.000 0.994 160 E CA 1.488 57.916 56.400 0.047 0.000 0.801 160 E CB -0.405 29.311 29.700 0.027 0.000 0.743 160 E HN 0.528 nan 8.360 nan 0.000 0.453 161 F N 0.178 120.101 119.950 -0.044 0.000 2.216 161 F HA -0.049 4.477 4.527 -0.001 0.000 0.300 161 F C 2.145 177.936 175.800 -0.015 0.000 1.085 161 F CA 0.610 58.594 58.000 -0.028 0.000 1.326 161 F CB -0.683 38.301 39.000 -0.026 0.000 1.027 161 F HN 0.115 nan 8.300 nan 0.000 0.497 162 I N -0.332 120.345 120.570 0.177 0.000 2.286 162 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 162 I C 2.544 178.701 176.117 0.067 0.000 1.104 162 I CA 1.126 62.484 61.300 0.096 0.000 1.397 162 I CB -0.418 37.616 38.000 0.057 0.000 1.072 162 I HN 0.031 nan 8.210 nan 0.000 0.417 163 K N 1.179 121.617 120.400 0.062 0.000 1.985 163 K HA -0.263 4.056 4.320 -0.002 0.000 0.210 163 K C 2.159 178.784 176.600 0.042 0.000 1.047 163 K CA 1.661 57.973 56.287 0.042 0.000 0.932 163 K CB -0.238 32.283 32.500 0.035 0.000 0.716 163 K HN 0.086 nan 8.250 nan 0.000 0.439 164 E N 0.113 120.347 120.200 0.056 0.000 2.333 164 E HA -0.187 4.162 4.350 -0.002 0.000 0.200 164 E C 0.846 177.454 176.600 0.012 0.000 1.010 164 E CA 1.265 57.684 56.400 0.032 0.000 0.841 164 E CB 0.082 29.800 29.700 0.030 0.000 0.757 164 E HN 0.460 nan 8.360 nan 0.000 0.508 165 A N -0.684 122.150 122.820 0.023 0.000 2.469 165 A HA 0.243 4.562 4.320 -0.002 0.000 0.245 165 A C 2.049 179.641 177.584 0.014 0.000 1.221 165 A CA 0.768 52.812 52.037 0.011 0.000 0.946 165 A CB -0.075 18.933 19.000 0.014 0.000 1.049 165 A HN 0.288 nan 8.150 nan 0.000 0.529 166 Q N 1.412 121.224 119.800 0.019 0.000 2.118 166 Q HA -0.223 4.116 4.340 -0.002 0.000 0.211 166 Q C 0.427 176.433 176.000 0.009 0.000 0.998 166 Q CA 2.307 58.120 55.803 0.016 0.000 0.872 166 Q CB -2.782 25.966 28.738 0.016 0.000 0.925 166 Q HN 0.688 nan 8.270 nan 0.000 0.414 167 P HA -0.028 nan 4.420 nan 0.000 0.216 167 P C 0.942 178.242 177.300 -0.000 0.000 1.150 167 P CA 2.154 65.255 63.100 0.002 0.000 0.843 167 P CB -0.101 31.599 31.700 -0.001 0.000 0.787 168 G N -1.457 107.342 108.800 -0.001 0.000 3.268 168 G HA2 -0.071 3.888 3.960 -0.002 0.000 0.220 168 G HA3 -0.071 3.888 3.960 -0.002 0.000 0.220 168 G C -0.144 174.752 174.900 -0.007 0.000 0.942 168 G CA -0.608 44.490 45.100 -0.003 0.000 0.918 168 G HN 0.276 nan 8.290 nan 0.000 0.658 169 K N 1.153 121.547 120.400 -0.010 0.000 2.154 169 K HA 0.411 4.730 4.320 -0.002 0.000 0.264 169 K C 0.459 177.050 176.600 -0.015 0.000 1.008 169 K CA -0.573 55.703 56.287 -0.018 0.000 0.937 169 K CB 1.073 33.556 32.500 -0.027 0.000 1.002 169 K HN 0.364 nan 8.250 nan 0.000 0.469 170 K N 2.020 122.407 120.400 -0.021 0.000 2.402 170 K HA -0.020 4.299 4.320 -0.002 0.000 0.285 170 K C -0.131 176.459 176.600 -0.017 0.000 1.054 170 K CA -0.209 56.070 56.287 -0.014 0.000 1.001 170 K CB 0.600 33.089 32.500 -0.019 0.000 0.946 170 K HN 0.429 nan 8.250 nan 0.000 0.473 171 Q N 3.733 123.535 119.800 0.004 0.000 2.304 171 Q HA -0.032 4.307 4.340 -0.002 0.000 0.301 171 Q C -0.533 175.461 176.000 -0.010 0.000 1.063 171 Q CA -0.085 55.725 55.803 0.013 0.000 0.947 171 Q CB 0.507 29.280 28.738 0.059 0.000 1.201 171 Q HN 0.616 nan 8.270 nan 0.000 0.389 172 L N 4.675 125.836 121.223 -0.104 0.000 2.453 172 L HA 0.051 4.390 4.340 -0.002 0.000 0.272 172 L C 0.055 176.933 176.870 0.013 0.000 1.182 172 L CA -0.072 54.623 54.840 -0.242 0.000 0.858 172 L CB 0.158 41.702 42.059 -0.858 0.000 1.120 172 L HN 0.571 nan 8.230 nan 0.000 0.474 173 L N 3.985 125.252 121.223 0.073 0.000 2.395 173 L HA 0.305 4.644 4.340 -0.002 0.000 0.269 173 L C -0.332 176.706 176.870 0.280 0.000 1.133 173 L CA -0.354 54.604 54.840 0.195 0.000 0.812 173 L CB 1.094 43.283 42.059 0.216 0.000 1.125 173 L HN 0.392 nan 8.230 nan 0.000 0.452 174 L N 3.087 124.420 121.223 0.182 0.000 2.372 174 L HA 0.508 4.847 4.340 -0.002 0.000 0.273 174 L C -0.167 176.581 176.870 -0.203 0.000 0.989 174 L CA 0.179 55.058 54.840 0.065 0.000 0.841 174 L CB 1.512 43.540 42.059 -0.051 0.000 1.225 174 L HN 0.713 nan 8.230 nan 0.000 0.414 175 S N 3.535 119.049 115.700 -0.309 0.000 2.709 175 S HA 1.037 5.506 4.470 -0.002 0.000 0.302 175 S C -0.667 173.791 174.600 -0.236 0.000 1.127 175 S CA -0.273 57.573 58.200 -0.589 0.000 0.905 175 S CB 2.002 64.449 63.200 -1.255 0.000 1.151 175 S HN 1.168 nan 8.310 nan 0.000 0.510 176 A N 0.114 122.835 122.820 -0.164 0.000 2.488 176 A HA 0.835 5.154 4.320 -0.002 0.000 0.298 176 A C -0.499 177.135 177.584 0.083 0.000 1.044 176 A CA -0.475 51.568 52.037 0.010 0.000 0.693 176 A CB 1.133 20.142 19.000 0.015 0.000 1.272 176 A HN 1.735 nan 8.150 nan 0.000 0.402 177 A N 2.519 125.428 122.820 0.148 0.000 2.269 177 A HA 0.674 4.993 4.320 -0.002 0.000 0.302 177 A C -0.391 177.219 177.584 0.042 0.000 1.266 177 A CA -0.108 52.026 52.037 0.161 0.000 0.894 177 A CB -0.225 18.887 19.000 0.188 0.000 1.147 177 A HN 0.824 nan 8.150 nan 0.000 0.537 178 L N 1.898 123.139 121.223 0.030 0.000 2.342 178 L HA 0.493 4.832 4.340 -0.002 0.000 0.271 178 L C 0.837 177.836 176.870 0.214 0.000 1.008 178 L CA -0.761 54.075 54.840 -0.007 0.000 0.818 178 L CB 1.994 43.844 42.059 -0.348 0.000 1.296 178 L HN 0.700 nan 8.230 nan 0.000 0.427 179 S N 0.718 116.710 115.700 0.487 0.000 2.572 179 S HA 0.277 4.746 4.470 -0.002 0.000 0.279 179 S C 0.804 175.509 174.600 0.175 0.000 1.341 179 S CA 0.187 58.548 58.200 0.269 0.000 1.043 179 S CB 1.240 64.406 63.200 -0.056 0.000 0.887 179 S HN 0.717 nan 8.310 nan 0.000 0.516 180 A N 3.786 126.636 122.820 0.051 0.000 2.308 180 A HA 0.435 4.754 4.320 -0.002 0.000 0.217 180 A C 1.035 178.810 177.584 0.318 0.000 1.216 180 A CA 0.245 52.385 52.037 0.172 0.000 0.864 180 A CB -0.470 18.597 19.000 0.111 0.000 0.902 180 A HN 0.946 nan 8.150 nan 0.000 0.499 181 G N -0.184 108.714 108.800 0.164 0.000 2.355 181 G HA2 0.324 4.283 3.960 -0.002 0.000 0.276 181 G HA3 0.324 4.283 3.960 -0.002 0.000 0.276 181 G C 0.680 175.641 174.900 0.102 0.000 1.198 181 G CA -0.139 45.070 45.100 0.182 0.000 0.876 181 G HN 0.356 nan 8.290 nan 0.000 0.478 182 K N 2.083 122.526 120.400 0.072 0.000 2.034 182 K HA -0.190 4.129 4.320 -0.002 0.000 0.214 182 K C 2.462 179.005 176.600 -0.094 0.000 1.051 182 K CA 1.926 58.159 56.287 -0.091 0.000 0.931 182 K CB -0.219 31.926 32.500 -0.592 0.000 0.715 182 K HN 0.362 nan 8.250 nan 0.000 0.446 183 V N 0.987 120.822 119.914 -0.132 0.000 2.231 183 V HA -0.329 3.790 4.120 -0.002 0.000 0.250 183 V C 2.343 178.336 176.094 -0.168 0.000 1.058 183 V CA 2.568 64.788 62.300 -0.133 0.000 1.022 183 V CB -1.037 30.719 31.823 -0.112 0.000 0.640 183 V HN 0.504 nan 8.190 nan 0.000 0.445 184 T N 0.272 114.692 114.554 -0.223 0.000 2.720 184 T HA -0.144 4.205 4.350 -0.002 0.000 0.268 184 T C 1.803 176.232 174.700 -0.453 0.000 1.037 184 T CA 1.958 63.830 62.100 -0.380 0.000 1.144 184 T CB -0.370 68.195 68.868 -0.506 0.000 0.864 184 T HN 0.374 nan 8.240 nan 0.000 0.444 185 I N 1.352 121.784 120.570 -0.231 0.000 2.208 185 I HA -0.193 3.976 4.170 -0.002 0.000 0.245 185 I C 2.286 178.358 176.117 -0.076 0.000 1.097 185 I CA 1.251 62.503 61.300 -0.079 0.000 1.363 185 I CB -0.430 37.704 38.000 0.223 0.000 1.051 185 I HN 0.154 nan 8.210 nan 0.000 0.413 186 D N 0.415 120.798 120.400 -0.030 0.000 2.144 186 D HA -0.128 4.511 4.640 -0.002 0.000 0.200 186 D C 2.373 178.613 176.300 -0.099 0.000 0.978 186 D CA 1.867 55.854 54.000 -0.022 0.000 0.833 186 D CB -0.105 40.696 40.800 0.001 0.000 0.961 186 D HN 0.393 nan 8.370 nan 0.000 0.470 187 S N -0.931 114.664 115.700 -0.174 0.000 2.470 187 S HA 0.076 4.545 4.470 -0.002 0.000 0.222 187 S C 1.897 176.341 174.600 -0.260 0.000 1.024 187 S CA 0.344 58.431 58.200 -0.188 0.000 0.931 187 S CB 0.336 63.424 63.200 -0.186 0.000 0.791 187 S HN -0.015 nan 8.310 nan 0.000 0.513 188 S N -0.169 115.268 115.700 -0.439 0.000 2.506 188 S HA 0.407 4.876 4.470 -0.002 0.000 0.219 188 S C -0.686 173.669 174.600 -0.409 0.000 1.031 188 S CA -0.322 57.527 58.200 -0.585 0.000 0.911 188 S CB 0.006 62.628 63.200 -0.964 0.000 0.812 188 S HN 0.546 nan 8.310 nan 0.000 0.497 189 Y N 1.556 121.763 120.300 -0.155 0.000 2.409 189 Y HA 0.548 5.098 4.550 -0.001 0.000 0.339 189 Y C -0.063 175.825 175.900 -0.020 0.000 1.033 189 Y CA -2.400 55.666 58.100 -0.056 0.000 1.094 189 Y CB 0.561 38.995 38.460 -0.043 0.000 1.210 189 Y HN -0.074 nan 8.280 nan 0.000 0.456 190 D N 3.604 124.127 120.400 0.205 0.000 2.736 190 D HA 0.168 4.807 4.640 -0.002 0.000 0.293 190 D C 1.185 177.521 176.300 0.060 0.000 1.241 190 D CA 0.007 54.059 54.000 0.087 0.000 0.965 190 D CB 0.175 41.015 40.800 0.067 0.000 0.992 190 D HN 0.428 nan 8.370 nan 0.000 0.510 191 I N 1.362 121.963 120.570 0.052 0.000 2.141 191 I HA -0.396 3.773 4.170 -0.002 0.000 0.243 191 I C 2.407 178.501 176.117 -0.038 0.000 1.035 191 I CA 1.500 62.797 61.300 -0.004 0.000 1.302 191 I CB -1.524 36.450 38.000 -0.044 0.000 1.006 191 I HN 0.272 nan 8.210 nan 0.000 0.413 192 A N 0.285 123.077 122.820 -0.047 0.000 1.884 192 A HA -0.291 4.028 4.320 -0.002 0.000 0.219 192 A C 2.357 179.894 177.584 -0.077 0.000 1.197 192 A CA 2.491 54.491 52.037 -0.060 0.000 0.637 192 A CB -0.579 18.389 19.000 -0.053 0.000 0.827 192 A HN 0.294 nan 8.150 nan 0.000 0.450 193 K N 0.017 120.381 120.400 -0.060 0.000 1.973 193 K HA -0.059 4.261 4.320 -0.002 0.000 0.210 193 K C 1.880 178.396 176.600 -0.139 0.000 1.045 193 K CA 1.599 57.836 56.287 -0.084 0.000 0.937 193 K CB -0.722 31.774 32.500 -0.006 0.000 0.721 193 K HN 0.698 nan 8.250 nan 0.000 0.438 194 I N -1.445 119.095 120.570 -0.051 0.000 2.657 194 I HA -0.210 3.959 4.170 -0.002 0.000 0.261 194 I C 1.353 177.405 176.117 -0.108 0.000 1.212 194 I CA 1.500 62.767 61.300 -0.056 0.000 1.453 194 I CB -0.243 37.717 38.000 -0.066 0.000 1.092 194 I HN -0.099 nan 8.210 nan 0.000 0.452 195 S N 0.720 116.350 115.700 -0.116 0.000 2.453 195 S HA -0.085 4.384 4.470 -0.002 0.000 0.231 195 S C 1.876 176.396 174.600 -0.134 0.000 1.005 195 S CA 1.019 59.159 58.200 -0.099 0.000 0.949 195 S CB -0.131 63.025 63.200 -0.074 0.000 0.774 195 S HN 0.647 nan 8.310 nan 0.000 0.510 196 Q N 0.143 119.789 119.800 -0.257 0.000 2.062 196 Q HA -0.044 4.296 4.340 -0.002 0.000 0.196 196 Q C 1.750 177.596 176.000 -0.257 0.000 0.967 196 Q CA 1.016 56.636 55.803 -0.305 0.000 0.832 196 Q CB -0.226 28.224 28.738 -0.481 0.000 0.899 196 Q HN 0.612 nan 8.270 nan 0.000 0.442 197 H N 0.259 119.291 119.070 -0.065 0.000 2.403 197 H HA 0.088 4.643 4.556 -0.002 0.000 0.298 197 H C 0.760 176.033 175.328 -0.093 0.000 1.059 197 H CA 0.482 56.480 56.048 -0.084 0.000 1.363 197 H CB -0.155 29.537 29.762 -0.118 0.000 1.410 197 H HN 0.130 nan 8.280 nan 0.000 0.528 198 L N 1.914 123.131 121.223 -0.011 0.000 2.397 198 L HA -0.004 4.335 4.340 -0.002 0.000 0.271 198 L C 1.382 178.235 176.870 -0.029 0.000 1.148 198 L CA -0.192 54.610 54.840 -0.064 0.000 0.825 198 L CB 0.869 42.863 42.059 -0.108 0.000 1.117 198 L HN 0.050 nan 8.230 nan 0.000 0.456 199 D N 2.037 122.414 120.400 -0.038 0.000 2.183 199 D HA -0.013 4.626 4.640 -0.002 0.000 0.203 199 D C -0.217 176.205 176.300 0.203 0.000 0.969 199 D CA 1.378 55.427 54.000 0.082 0.000 0.842 199 D CB 0.318 41.203 40.800 0.143 0.000 0.957 199 D HN 0.344 nan 8.370 nan 0.000 0.484 200 F N -0.473 119.492 119.950 0.024 0.000 2.725 200 F HA 0.360 4.886 4.527 -0.002 0.000 0.311 200 F C -1.795 174.017 175.800 0.021 0.000 1.121 200 F CA -1.712 56.296 58.000 0.012 0.000 0.978 200 F CB 0.296 39.290 39.000 -0.010 0.000 1.274 200 F HN -0.253 nan 8.300 nan 0.000 0.440 201 I N 0.740 121.460 120.570 0.250 0.000 2.433 201 I HA 0.712 4.881 4.170 -0.002 0.000 0.292 201 I C -0.793 175.488 176.117 0.275 0.000 1.001 201 I CA -0.853 60.538 61.300 0.153 0.000 1.119 201 I CB 1.963 39.985 38.000 0.038 0.000 1.289 201 I HN 0.572 nan 8.210 nan 0.000 0.438 202 S N 6.923 122.803 115.700 0.300 0.000 2.411 202 S HA 0.429 4.898 4.470 -0.002 0.000 0.294 202 S C -0.162 174.562 174.600 0.206 0.000 1.115 202 S CA -0.474 57.919 58.200 0.322 0.000 1.071 202 S CB 0.702 64.187 63.200 0.476 0.000 0.967 202 S HN 0.629 nan 8.310 nan 0.000 0.488 203 I N 4.482 125.148 120.570 0.159 0.000 2.337 203 I HA 0.240 4.409 4.170 -0.002 0.000 0.291 203 I C 0.025 176.156 176.117 0.023 0.000 1.046 203 I CA -0.652 60.706 61.300 0.097 0.000 1.324 203 I CB 0.476 38.542 38.000 0.109 0.000 1.409 203 I HN 0.629 nan 8.210 nan 0.000 0.494 204 M N 7.317 126.861 119.600 -0.093 0.000 3.445 204 M HA 0.045 4.524 4.480 -0.002 0.000 0.224 204 M C 0.600 176.403 176.300 -0.829 0.000 1.551 204 M CA 0.039 55.023 55.300 -0.527 0.000 1.671 204 M CB -0.650 31.725 32.600 -0.375 0.000 1.159 204 M HN 0.587 nan 8.290 nan 0.000 0.547 205 T N 0.190 114.451 114.554 -0.488 0.000 4.508 205 T HA 0.271 4.620 4.350 -0.002 0.000 0.232 205 T C -0.511 174.090 174.700 -0.164 0.000 1.027 205 T CA -0.278 61.712 62.100 -0.183 0.000 0.999 205 T CB -1.050 67.924 68.868 0.177 0.000 1.402 205 T HN 0.529 nan 8.240 nan 0.000 1.003 206 Y N -2.849 117.244 120.300 -0.345 0.000 2.871 206 Y HA 0.548 5.097 4.550 -0.002 0.000 0.331 206 Y C -0.267 175.490 175.900 -0.238 0.000 1.378 206 Y CA -1.906 56.096 58.100 -0.163 0.000 1.079 206 Y CB -0.078 38.452 38.460 0.116 0.000 1.441 206 Y HN 0.118 nan 8.280 nan 0.000 0.446 207 D N -0.307 120.489 120.400 0.661 0.000 2.870 207 D HA -0.193 4.446 4.640 -0.002 0.000 0.228 207 D C 0.126 176.551 176.300 0.210 0.000 1.147 207 D CA 1.041 55.287 54.000 0.410 0.000 0.757 207 D CB -1.166 39.817 40.800 0.304 0.000 1.091 207 D HN 0.539 nan 8.370 nan 0.000 0.429 208 F N -0.549 119.626 119.950 0.374 0.000 2.710 208 F HA 0.065 4.591 4.527 -0.002 0.000 0.298 208 F C 1.313 177.287 175.800 0.289 0.000 1.137 208 F CA 0.525 58.688 58.000 0.272 0.000 1.444 208 F CB 0.209 39.332 39.000 0.205 0.000 1.111 208 F HN 0.090 nan 8.300 nan 0.000 0.580 209 H N -0.677 118.609 119.070 0.361 0.000 3.172 209 H HA 0.529 5.084 4.556 -0.002 0.000 0.322 209 H C 0.108 175.548 175.328 0.187 0.000 1.003 209 H CA -0.634 55.521 56.048 0.179 0.000 1.466 209 H CB 0.504 30.367 29.762 0.168 0.000 1.673 209 H HN 0.075 nan 8.280 nan 0.000 0.512 210 G N 1.510 110.162 108.800 -0.247 0.000 2.502 210 G HA2 0.445 4.404 3.960 -0.002 0.000 0.305 210 G HA3 0.445 4.404 3.960 -0.002 0.000 0.305 210 G C 0.825 175.635 174.900 -0.151 0.000 1.190 210 G CA -0.232 44.830 45.100 -0.064 0.000 0.933 210 G HN 0.760 nan 8.290 nan 0.000 0.503 211 A N 0.291 123.253 122.820 0.237 0.000 2.070 211 A HA -0.047 4.272 4.320 -0.002 0.000 0.220 211 A C 1.876 179.451 177.584 -0.014 0.000 1.159 211 A CA 1.616 53.821 52.037 0.281 0.000 0.656 211 A CB -0.742 18.435 19.000 0.295 0.000 0.800 211 A HN 0.955 nan 8.150 nan 0.000 0.453 212 W N 0.462 121.761 121.300 -0.001 0.000 2.538 212 W HA -0.107 4.552 4.660 -0.002 0.000 0.254 212 W C 0.947 177.404 176.519 -0.104 0.000 1.249 212 W CA 0.718 58.034 57.345 -0.048 0.000 1.253 212 W CB -0.495 28.938 29.460 -0.045 0.000 1.130 212 W HN 0.317 nan 8.180 nan 0.000 0.618 213 R N 0.878 120.801 120.500 -0.962 0.000 2.310 213 R HA 0.147 4.486 4.340 -0.002 0.000 0.202 213 R C 1.937 177.962 176.300 -0.458 0.000 0.933 213 R CA 0.628 56.133 56.100 -0.991 0.000 1.054 213 R CB -0.524 28.896 30.300 -1.466 0.000 0.985 213 R HN 0.291 nan 8.270 nan 0.000 0.489 214 G N 1.842 110.450 108.800 -0.321 0.000 2.175 214 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.265 214 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.265 214 G C 0.272 175.003 174.900 -0.281 0.000 0.979 214 G CA 1.056 46.025 45.100 -0.219 0.000 0.663 214 G HN 0.510 nan 8.290 nan 0.000 0.533 215 T N -2.617 111.699 114.554 -0.398 0.000 2.868 215 T HA 0.691 5.040 4.350 -0.002 0.000 0.306 215 T C 0.008 174.264 174.700 -0.739 0.000 1.224 215 T CA 0.346 62.174 62.100 -0.453 0.000 1.012 215 T CB 1.703 70.373 68.868 -0.330 0.000 1.221 215 T HN 1.288 nan 8.240 nan 0.000 0.499 216 T N -0.752 113.201 114.554 -1.002 0.000 2.926 216 T HA 0.596 4.945 4.350 -0.002 0.000 0.307 216 T C 0.551 174.473 174.700 -1.298 0.000 1.059 216 T CA -0.121 61.007 62.100 -1.620 0.000 1.122 216 T CB 0.415 67.923 68.868 -2.266 0.000 0.972 216 T HN 1.542 nan 8.240 nan 0.000 0.545 217 G N 0.824 108.917 108.800 -1.177 0.000 2.716 217 G HA2 0.338 4.297 3.960 -0.002 0.000 0.299 217 G HA3 0.338 4.297 3.960 -0.002 0.000 0.299 217 G C -1.320 173.567 174.900 -0.023 0.000 1.450 217 G CA -0.864 43.665 45.100 -0.952 0.000 0.968 217 G HN 0.990 nan 8.290 nan 0.000 0.566 218 H N 1.161 120.323 119.070 0.152 0.000 2.929 218 H HA 0.070 4.625 4.556 -0.002 0.000 0.317 218 H C 1.538 177.038 175.328 0.286 0.000 1.031 218 H CA 0.737 56.985 56.048 0.332 0.000 1.466 218 H CB 1.034 30.921 29.762 0.207 0.000 1.482 218 H HN 0.834 nan 8.280 nan 0.000 0.561 219 H N 1.410 120.654 119.070 0.290 0.000 2.555 219 H HA 0.114 4.669 4.556 -0.002 0.000 0.269 219 H C 0.247 175.884 175.328 0.516 0.000 0.988 219 H CA 0.469 56.753 56.048 0.394 0.000 1.178 219 H CB 0.572 30.489 29.762 0.259 0.000 1.373 219 H HN 0.236 nan 8.280 nan 0.000 0.588 220 S N 1.318 117.072 115.700 0.090 0.000 2.407 220 S HA 0.307 4.776 4.470 -0.002 0.000 0.166 220 S C -2.970 171.681 174.600 0.085 0.000 1.445 220 S CA -1.321 56.961 58.200 0.138 0.000 1.260 220 S CB -0.003 63.074 63.200 -0.206 0.000 1.401 220 S HN 0.171 nan 8.310 nan 0.000 0.379 221 P HA 0.209 nan 4.420 nan 0.000 0.279 221 P C 0.809 177.960 177.300 -0.250 0.000 1.239 221 P CA -0.668 62.318 63.100 -0.191 0.000 0.789 221 P CB 0.827 32.462 31.700 -0.110 0.000 0.933 222 L N 2.875 123.895 121.223 -0.337 0.000 2.044 222 L HA 0.165 4.504 4.340 -0.002 0.000 0.205 222 L C 0.270 176.610 176.870 -0.883 0.000 1.075 222 L CA 1.893 56.347 54.840 -0.643 0.000 0.747 222 L CB -0.718 40.945 42.059 -0.661 0.000 0.903 222 L HN 0.243 nan 8.230 nan 0.000 0.435 223 F N -2.230 117.599 119.950 -0.202 0.000 2.639 223 F HA 0.411 4.937 4.527 -0.002 0.000 0.339 223 F C 1.669 177.385 175.800 -0.140 0.000 1.071 223 F CA -0.760 57.148 58.000 -0.153 0.000 0.994 223 F CB 0.557 39.499 39.000 -0.096 0.000 1.341 223 F HN -0.319 nan 8.300 nan 0.000 0.498 224 R N 0.623 121.186 120.500 0.105 0.000 2.096 224 R HA 0.168 4.507 4.340 -0.002 0.000 0.235 224 R C 0.886 177.180 176.300 -0.010 0.000 1.127 224 R CA 1.377 57.468 56.100 -0.015 0.000 0.968 224 R CB -0.551 29.725 30.300 -0.041 0.000 0.861 224 R HN 1.012 nan 8.270 nan 0.000 0.440 225 G N 0.083 108.902 108.800 0.031 0.000 2.593 225 G HA2 -0.377 3.583 3.960 -0.002 0.000 0.237 225 G HA3 -0.377 3.583 3.960 -0.002 0.000 0.237 225 G C -0.968 173.917 174.900 -0.025 0.000 1.312 225 G CA 0.100 45.203 45.100 0.005 0.000 0.896 225 G HN 0.541 nan 8.290 nan 0.000 0.574 226 Q N 0.393 120.177 119.800 -0.026 0.000 2.269 226 Q HA 0.078 4.417 4.340 -0.002 0.000 0.300 226 Q C 1.514 177.483 176.000 -0.052 0.000 1.070 226 Q CA 0.944 56.726 55.803 -0.036 0.000 0.957 226 Q CB 0.280 29.000 28.738 -0.030 0.000 1.131 226 Q HN 0.643 nan 8.270 nan 0.000 0.377 227 E N 3.202 123.369 120.200 -0.054 0.000 2.118 227 E HA -0.245 4.104 4.350 -0.002 0.000 0.195 227 E C 0.327 176.881 176.600 -0.076 0.000 0.992 227 E CA 1.487 57.846 56.400 -0.067 0.000 0.804 227 E CB 0.340 30.005 29.700 -0.059 0.000 0.741 227 E HN 0.712 nan 8.360 nan 0.000 0.458 228 D N -0.722 119.639 120.400 -0.066 0.000 2.347 228 D HA -0.032 4.607 4.640 -0.002 0.000 0.215 228 D C 0.925 177.176 176.300 -0.081 0.000 0.976 228 D CA 0.559 54.518 54.000 -0.069 0.000 0.884 228 D CB 0.266 41.032 40.800 -0.057 0.000 0.915 228 D HN 0.128 nan 8.370 nan 0.000 0.526 229 A N 0.504 123.274 122.820 -0.083 0.000 2.415 229 A HA 0.266 4.586 4.320 -0.002 0.000 0.248 229 A C 0.546 178.056 177.584 -0.124 0.000 1.299 229 A CA -0.246 51.730 52.037 -0.101 0.000 0.899 229 A CB -0.059 18.890 19.000 -0.085 0.000 0.997 229 A HN 0.091 nan 8.150 nan 0.000 0.506 230 S N -1.271 114.357 115.700 -0.120 0.000 2.538 230 S HA 0.645 5.114 4.470 -0.002 0.000 0.288 230 S C -2.188 172.334 174.600 -0.130 0.000 1.108 230 S CA -1.023 57.098 58.200 -0.131 0.000 0.971 230 S CB 1.858 64.975 63.200 -0.138 0.000 1.041 230 S HN -0.003 nan 8.310 nan 0.000 0.483 231 P HA 0.106 nan 4.420 nan 0.000 0.210 231 P C -0.229 176.979 177.300 -0.154 0.000 1.192 231 P CA 0.848 63.889 63.100 -0.099 0.000 0.913 231 P CB -0.046 31.621 31.700 -0.056 0.000 0.774 232 D N -1.281 119.014 120.400 -0.175 0.000 2.329 232 D HA 0.070 4.709 4.640 -0.002 0.000 0.246 232 D C 1.070 177.038 176.300 -0.553 0.000 1.111 232 D CA -0.146 53.635 54.000 -0.365 0.000 0.941 232 D CB 0.948 41.600 40.800 -0.245 0.000 1.169 232 D HN -0.089 nan 8.370 nan 0.000 0.441 233 R N 0.943 120.818 120.500 -1.042 0.000 2.246 233 R HA -0.013 4.326 4.340 -0.002 0.000 0.199 233 R C 0.798 176.510 176.300 -0.980 0.000 0.984 233 R CA 0.867 56.407 56.100 -0.933 0.000 1.015 233 R CB 0.078 29.797 30.300 -0.969 0.000 0.930 233 R HN 0.351 nan 8.270 nan 0.000 0.475 234 F N -1.225 118.383 119.950 -0.570 0.000 2.682 234 F HA 0.422 4.949 4.527 -0.002 0.000 0.308 234 F C 0.534 176.074 175.800 -0.432 0.000 1.093 234 F CA -0.624 56.907 58.000 -0.781 0.000 1.244 234 F CB 0.516 38.847 39.000 -1.115 0.000 1.052 234 F HN -0.208 nan 8.300 nan 0.000 0.573 235 S N 2.240 117.790 115.700 -0.251 0.000 3.811 235 S HA 0.185 4.654 4.470 -0.002 0.000 0.205 235 S C -0.289 173.804 174.600 -0.844 0.000 1.445 235 S CA -0.370 57.636 58.200 -0.324 0.000 1.097 235 S CB -1.529 61.697 63.200 0.043 0.000 1.350 235 S HN 0.640 nan 8.310 nan 0.000 0.471 236 N N -2.424 115.561 118.700 -1.192 0.000 2.591 236 N HA 0.311 5.050 4.740 -0.002 0.000 0.263 236 N C 0.429 175.477 175.510 -0.771 0.000 1.308 236 N CA -0.907 51.576 53.050 -0.945 0.000 0.837 236 N CB 0.268 38.524 38.487 -0.384 0.000 1.548 236 N HN -0.189 nan 8.380 nan 0.000 0.493 237 T N -0.605 113.718 114.554 -0.385 0.000 2.652 237 T HA -0.245 4.105 4.350 -0.002 0.000 0.267 237 T C 1.032 175.610 174.700 -0.205 0.000 1.039 237 T CA 2.117 64.138 62.100 -0.131 0.000 1.153 237 T CB -0.677 68.072 68.868 -0.199 0.000 0.863 237 T HN 0.806 nan 8.240 nan 0.000 0.428 238 D N -0.048 120.084 120.400 -0.446 0.000 2.126 238 D HA -0.213 4.426 4.640 -0.002 0.000 0.190 238 D C 1.878 178.208 176.300 0.050 0.000 1.001 238 D CA 1.512 55.337 54.000 -0.292 0.000 0.841 238 D CB -0.418 40.213 40.800 -0.281 0.000 0.949 238 D HN 0.511 nan 8.370 nan 0.000 0.446 239 Y N 0.599 120.876 120.300 -0.038 0.000 2.128 239 Y HA -0.190 4.359 4.550 -0.001 0.000 0.284 239 Y C 2.250 178.223 175.900 0.121 0.000 1.154 239 Y CA 2.304 60.436 58.100 0.054 0.000 1.149 239 Y CB -0.812 37.663 38.460 0.025 0.000 0.976 239 Y HN 0.077 nan 8.280 nan 0.000 0.505 240 A N -0.276 122.657 122.820 0.189 0.000 1.859 240 A HA -0.222 4.097 4.320 -0.002 0.000 0.217 240 A C 2.360 180.026 177.584 0.137 0.000 1.198 240 A CA 2.515 54.687 52.037 0.224 0.000 0.629 240 A CB -1.489 17.726 19.000 0.358 0.000 0.830 240 A HN 0.361 nan 8.150 nan 0.000 0.446 241 V N -0.029 119.967 119.914 0.137 0.000 2.252 241 V HA -0.260 3.859 4.120 -0.002 0.000 0.249 241 V C 2.835 178.981 176.094 0.087 0.000 1.056 241 V CA 2.280 64.666 62.300 0.144 0.000 1.022 241 V CB -1.596 30.380 31.823 0.255 0.000 0.641 241 V HN 0.653 nan 8.190 nan 0.000 0.445 242 G N -1.948 106.893 108.800 0.069 0.000 2.422 242 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.218 242 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.218 242 G C 1.526 176.405 174.900 -0.035 0.000 1.146 242 G CA 1.102 46.212 45.100 0.017 0.000 0.769 242 G HN 0.514 nan 8.290 nan 0.000 0.547 243 Y N 1.082 121.189 120.300 -0.322 0.000 2.089 243 Y HA -0.087 4.462 4.550 -0.001 0.000 0.282 243 Y C 2.949 178.769 175.900 -0.133 0.000 1.139 243 Y CA 1.555 59.450 58.100 -0.342 0.000 1.123 243 Y CB -0.390 37.780 38.460 -0.484 0.000 0.980 243 Y HN 0.106 nan 8.280 nan 0.000 0.493 244 M N -0.643 118.916 119.600 -0.068 0.000 2.065 244 M HA -0.286 4.193 4.480 -0.002 0.000 0.259 244 M C 2.299 178.535 176.300 -0.106 0.000 1.069 244 M CA 1.897 57.129 55.300 -0.113 0.000 1.110 244 M CB -0.900 31.701 32.600 0.002 0.000 1.328 244 M HN 0.336 nan 8.290 nan 0.000 0.405 245 L N -0.526 120.668 121.223 -0.049 0.000 1.997 245 L HA -0.284 4.055 4.340 -0.002 0.000 0.216 245 L C 2.605 179.436 176.870 -0.065 0.000 1.074 245 L CA 1.663 56.480 54.840 -0.038 0.000 0.763 245 L CB -0.701 41.350 42.059 -0.012 0.000 0.890 245 L HN 0.289 nan 8.230 nan 0.000 0.434 246 R N -0.229 120.222 120.500 -0.082 0.000 2.120 246 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 246 R C 2.044 178.266 176.300 -0.130 0.000 1.123 246 R CA 1.070 57.119 56.100 -0.085 0.000 0.975 246 R CB -0.248 30.016 30.300 -0.059 0.000 0.866 246 R HN 0.324 nan 8.270 nan 0.000 0.446 247 L N -1.005 120.089 121.223 -0.215 0.000 2.599 247 L HA 0.147 4.486 4.340 -0.002 0.000 0.230 247 L C 1.209 178.002 176.870 -0.127 0.000 1.141 247 L CA 0.569 55.279 54.840 -0.216 0.000 0.877 247 L CB 0.354 42.207 42.059 -0.343 0.000 1.009 247 L HN 0.521 nan 8.230 nan 0.000 0.447 248 G N -0.798 107.945 108.800 -0.096 0.000 2.255 248 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.196 248 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.196 248 G C 0.418 175.284 174.900 -0.057 0.000 0.998 248 G CA -0.250 44.809 45.100 -0.069 0.000 0.656 248 G HN 0.370 nan 8.290 nan 0.000 0.490 249 A N 1.714 124.499 122.820 -0.058 0.000 2.515 249 A HA 0.588 4.907 4.320 -0.002 0.000 0.263 249 A C -1.770 175.803 177.584 -0.019 0.000 1.096 249 A CA -0.368 51.648 52.037 -0.035 0.000 0.769 249 A CB -0.147 18.838 19.000 -0.025 0.000 1.040 249 A HN 0.170 nan 8.150 nan 0.000 0.505 250 P HA 0.179 nan 4.420 nan 0.000 0.267 250 P C 0.913 178.223 177.300 0.017 0.000 1.205 250 P CA 0.480 63.579 63.100 -0.001 0.000 0.765 250 P CB 1.130 32.830 31.700 -0.001 0.000 0.828 251 A N 3.577 126.407 122.820 0.017 0.000 1.948 251 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 251 A C 2.097 179.710 177.584 0.049 0.000 1.177 251 A CA 2.328 54.383 52.037 0.030 0.000 0.636 251 A CB -1.580 17.433 19.000 0.022 0.000 0.815 251 A HN 0.592 nan 8.150 nan 0.000 0.449 252 S N -0.788 114.938 115.700 0.043 0.000 2.474 252 S HA -0.060 4.409 4.470 -0.002 0.000 0.235 252 S C 1.395 176.036 174.600 0.068 0.000 0.997 252 S CA 1.428 59.659 58.200 0.051 0.000 0.949 252 S CB -0.182 63.039 63.200 0.034 0.000 0.766 252 S HN 0.613 nan 8.310 nan 0.000 0.517 253 K N -0.036 120.407 120.400 0.072 0.000 2.373 253 K HA 0.368 4.687 4.320 -0.002 0.000 0.202 253 K C -0.784 175.895 176.600 0.131 0.000 1.025 253 K CA -0.251 56.102 56.287 0.110 0.000 1.115 253 K CB 0.403 32.949 32.500 0.077 0.000 0.858 253 K HN 0.233 nan 8.250 nan 0.000 0.525 254 L N 1.635 122.919 121.223 0.102 0.000 2.280 254 L HA 0.285 4.624 4.340 -0.002 0.000 0.287 254 L C -1.000 175.935 176.870 0.108 0.000 1.023 254 L CA -0.649 54.255 54.840 0.107 0.000 0.819 254 L CB 1.476 43.581 42.059 0.078 0.000 1.212 254 L HN -0.248 nan 8.230 nan 0.000 0.420 255 V N 6.097 126.095 119.914 0.140 0.000 2.370 255 V HA 0.396 4.515 4.120 -0.002 0.000 0.283 255 V C 0.325 176.505 176.094 0.144 0.000 1.023 255 V CA -0.539 61.825 62.300 0.107 0.000 0.857 255 V CB 1.439 33.307 31.823 0.074 0.000 0.985 255 V HN 0.805 nan 8.190 nan 0.000 0.443 256 M N 4.159 123.835 119.600 0.126 0.000 2.120 256 M HA 0.484 4.963 4.480 -0.002 0.000 0.354 256 M C 0.723 177.134 176.300 0.185 0.000 1.287 256 M CA -0.154 55.234 55.300 0.147 0.000 1.103 256 M CB 0.566 33.249 32.600 0.139 0.000 1.623 256 M HN 0.830 nan 8.290 nan 0.000 0.471 257 G N 6.307 115.236 108.800 0.216 0.000 2.378 257 G HA2 0.460 4.419 3.960 -0.002 0.000 0.255 257 G HA3 0.460 4.419 3.960 -0.002 0.000 0.255 257 G C -0.689 174.444 174.900 0.388 0.000 1.270 257 G CA -0.490 44.822 45.100 0.354 0.000 0.876 257 G HN 0.806 nan 8.290 nan 0.000 0.521 258 I N 4.730 125.538 120.570 0.397 0.000 2.447 258 I HA 0.304 4.473 4.170 -0.002 0.000 0.287 258 I C -2.150 174.130 176.117 0.272 0.000 1.023 258 I CA -2.295 59.172 61.300 0.279 0.000 1.083 258 I CB 3.170 41.267 38.000 0.162 0.000 1.245 258 I HN 0.336 nan 8.210 nan 0.000 0.434 259 P HA 0.192 nan 4.420 nan 0.000 0.286 259 P C 0.125 177.408 177.300 -0.028 0.000 1.261 259 P CA -0.306 62.739 63.100 -0.092 0.000 0.821 259 P CB 1.435 32.726 31.700 -0.682 0.000 1.013 260 T N -0.954 113.689 114.554 0.148 0.000 3.176 260 T HA 0.381 4.730 4.350 -0.002 0.000 0.263 260 T C 0.226 175.075 174.700 0.248 0.000 1.021 260 T CA -0.352 61.837 62.100 0.149 0.000 0.905 260 T CB -1.014 67.960 68.868 0.177 0.000 1.057 260 T HN 0.393 nan 8.240 nan 0.000 0.558 261 F N -0.841 119.188 119.950 0.132 0.000 2.603 261 F HA 0.915 5.441 4.527 -0.002 0.000 0.317 261 F C -0.118 175.770 175.800 0.146 0.000 1.066 261 F CA -1.825 56.219 58.000 0.075 0.000 0.941 261 F CB 1.052 40.047 39.000 -0.008 0.000 1.291 261 F HN 0.070 nan 8.300 nan 0.000 0.472 262 G N 1.070 109.928 108.800 0.098 0.000 2.511 262 G HA2 0.612 4.571 3.960 -0.002 0.000 0.318 262 G HA3 0.612 4.571 3.960 -0.002 0.000 0.318 262 G C -1.375 173.477 174.900 -0.081 0.000 1.210 262 G CA -1.249 43.877 45.100 0.043 0.000 0.969 262 G HN 0.571 nan 8.290 nan 0.000 0.484 263 R N 0.384 120.758 120.500 -0.209 0.000 2.265 263 R HA 0.484 4.823 4.340 -0.002 0.000 0.319 263 R C 0.223 176.263 176.300 -0.434 0.000 1.006 263 R CA -0.400 55.498 56.100 -0.337 0.000 0.880 263 R CB 1.330 31.420 30.300 -0.351 0.000 1.077 263 R HN 0.698 nan 8.270 nan 0.000 0.454 264 S N 2.108 117.492 115.700 -0.528 0.000 2.638 264 S HA 0.803 5.272 4.470 -0.002 0.000 0.298 264 S C -0.489 173.657 174.600 -0.757 0.000 1.111 264 S CA -0.581 57.330 58.200 -0.482 0.000 1.027 264 S CB 1.262 64.295 63.200 -0.278 0.000 1.064 264 S HN 0.334 nan 8.310 nan 0.000 0.525 265 F N -0.730 119.303 119.950 0.137 0.000 2.613 265 F HA 0.503 5.029 4.527 -0.001 0.000 0.310 265 F C 0.129 175.991 175.800 0.102 0.000 1.085 265 F CA -0.794 57.256 58.000 0.083 0.000 0.945 265 F CB 2.145 41.159 39.000 0.022 0.000 1.298 265 F HN 0.496 nan 8.300 nan 0.000 0.455 266 T N 3.697 118.405 114.554 0.257 0.000 2.753 266 T HA 0.510 4.859 4.350 -0.002 0.000 0.297 266 T C 0.087 174.873 174.700 0.144 0.000 0.981 266 T CA -0.509 61.698 62.100 0.178 0.000 0.956 266 T CB 0.123 69.061 68.868 0.118 0.000 0.936 266 T HN 0.302 nan 8.240 nan 0.000 0.463 267 L N 2.044 123.361 121.223 0.157 0.000 2.492 267 L HA 0.277 4.616 4.340 -0.002 0.000 0.280 267 L C 1.291 178.194 176.870 0.054 0.000 1.240 267 L CA -0.237 54.656 54.840 0.089 0.000 0.831 267 L CB 0.227 42.368 42.059 0.137 0.000 1.100 267 L HN 0.724 nan 8.230 nan 0.000 0.505 268 A N 0.754 123.582 122.820 0.014 0.000 2.508 268 A HA 0.371 4.690 4.320 -0.002 0.000 0.250 268 A C 0.442 178.031 177.584 0.008 0.000 1.208 268 A CA 0.486 52.529 52.037 0.009 0.000 0.960 268 A CB 0.226 19.218 19.000 -0.013 0.000 1.099 268 A HN 0.757 nan 8.150 nan 0.000 0.542 269 S N -1.718 113.991 115.700 0.014 0.000 2.800 269 S HA 0.377 4.846 4.470 -0.002 0.000 0.293 269 S C 0.769 175.391 174.600 0.036 0.000 1.209 269 S CA 0.523 58.732 58.200 0.016 0.000 0.884 269 S CB 0.365 63.563 63.200 -0.004 0.000 1.244 269 S HN 0.727 nan 8.310 nan 0.000 0.540 270 S N -0.561 115.159 115.700 0.033 0.000 2.527 270 S HA 0.185 4.654 4.470 -0.002 0.000 0.222 270 S C 0.203 174.836 174.600 0.055 0.000 0.985 270 S CA -0.045 58.184 58.200 0.049 0.000 0.921 270 S CB -0.741 62.483 63.200 0.039 0.000 0.772 270 S HN 0.694 nan 8.310 nan 0.000 0.529 271 E N 2.120 122.338 120.200 0.031 0.000 2.324 271 E HA 0.206 4.555 4.350 -0.002 0.000 0.271 271 E C 0.567 177.198 176.600 0.052 0.000 1.028 271 E CA 0.366 56.779 56.400 0.020 0.000 0.890 271 E CB 0.774 30.458 29.700 -0.028 0.000 1.004 271 E HN 0.557 nan 8.360 nan 0.000 0.431 272 T N -0.621 114.000 114.554 0.111 0.000 3.043 272 T HA 0.245 4.594 4.350 -0.002 0.000 0.272 272 T C 0.781 175.680 174.700 0.333 0.000 0.990 272 T CA -0.297 61.963 62.100 0.268 0.000 0.897 272 T CB 0.573 69.645 68.868 0.341 0.000 1.111 272 T HN 0.362 nan 8.240 nan 0.000 0.529 273 G N 1.224 110.092 108.800 0.113 0.000 2.563 273 G HA2 0.519 4.478 3.960 -0.002 0.000 0.283 273 G HA3 0.519 4.478 3.960 -0.002 0.000 0.283 273 G C -0.329 174.484 174.900 -0.145 0.000 1.309 273 G CA -0.623 44.520 45.100 0.071 0.000 1.022 273 G HN 0.303 nan 8.290 nan 0.000 0.501 274 V N 0.577 120.401 119.914 -0.151 0.000 2.673 274 V HA 0.382 4.502 4.120 -0.002 0.000 0.303 274 V C 1.623 177.521 176.094 -0.327 0.000 1.046 274 V CA 1.820 63.950 62.300 -0.284 0.000 1.126 274 V CB 0.494 32.250 31.823 -0.112 0.000 0.934 274 V HN 1.837 nan 8.190 nan 0.000 0.487 275 G N 3.399 111.912 108.800 -0.478 0.000 2.159 275 G HA2 -0.110 3.849 3.960 -0.002 0.000 0.256 275 G HA3 -0.110 3.849 3.960 -0.002 0.000 0.256 275 G C 0.382 175.078 174.900 -0.340 0.000 0.977 275 G CA 0.198 45.075 45.100 -0.371 0.000 0.652 275 G HN 1.520 nan 8.290 nan 0.000 0.531 276 A N 0.408 122.982 122.820 -0.411 0.000 2.386 276 A HA 0.691 5.010 4.320 -0.002 0.000 0.248 276 A C -1.579 175.814 177.584 -0.318 0.000 1.082 276 A CA -0.755 51.097 52.037 -0.307 0.000 0.789 276 A CB 0.320 19.152 19.000 -0.279 0.000 1.025 276 A HN 0.180 nan 8.150 nan 0.000 0.490 277 P HA 0.319 nan 4.420 nan 0.000 0.268 277 P C -0.577 176.624 177.300 -0.164 0.000 1.205 277 P CA 0.312 63.310 63.100 -0.170 0.000 0.771 277 P CB 0.401 32.039 31.700 -0.103 0.000 0.858 278 I N -1.316 119.160 120.570 -0.156 0.000 2.828 278 I HA 0.529 4.698 4.170 -0.002 0.000 0.302 278 I C 0.582 176.676 176.117 -0.039 0.000 1.101 278 I CA -0.784 60.459 61.300 -0.095 0.000 1.031 278 I CB 2.603 40.525 38.000 -0.130 0.000 1.231 278 I HN 0.195 nan 8.210 nan 0.000 0.427 279 S N 2.052 117.758 115.700 0.010 0.000 2.517 279 S HA 0.676 5.145 4.470 -0.002 0.000 0.214 279 S C 0.691 175.314 174.600 0.039 0.000 0.991 279 S CA 0.246 58.458 58.200 0.020 0.000 0.906 279 S CB 0.002 63.220 63.200 0.029 0.000 0.789 279 S HN 1.526 nan 8.310 nan 0.000 0.513 280 G N 0.727 109.568 108.800 0.068 0.000 2.351 280 G HA2 0.375 4.334 3.960 -0.002 0.000 0.279 280 G HA3 0.375 4.334 3.960 -0.002 0.000 0.279 280 G C -3.515 171.474 174.900 0.149 0.000 1.297 280 G CA -0.835 44.321 45.100 0.093 0.000 0.886 280 G HN 0.116 nan 8.290 nan 0.000 0.493 281 P HA 0.398 nan 4.420 nan 0.000 0.271 281 P C 0.710 178.031 177.300 0.036 0.000 1.244 281 P CA 0.622 63.757 63.100 0.057 0.000 0.793 281 P CB 0.463 32.168 31.700 0.008 0.000 0.984 282 G N 0.824 109.596 108.800 -0.046 0.000 2.572 282 G HA2 0.314 4.273 3.960 -0.002 0.000 0.261 282 G HA3 0.314 4.273 3.960 -0.002 0.000 0.261 282 G C -0.233 174.657 174.900 -0.018 0.000 1.197 282 G CA -0.462 44.625 45.100 -0.022 0.000 0.870 282 G HN 0.368 nan 8.290 nan 0.000 0.548 283 I N 1.442 122.019 120.570 0.011 0.000 2.752 283 I HA 0.055 4.224 4.170 -0.002 0.000 0.289 283 I C -1.698 174.412 176.117 -0.012 0.000 1.197 283 I CA -1.955 59.355 61.300 0.017 0.000 1.432 283 I CB 0.451 38.481 38.000 0.050 0.000 1.359 283 I HN 0.195 nan 8.210 nan 0.000 0.571 284 P HA 0.058 nan 4.420 nan 0.000 0.266 284 P C 0.246 177.538 177.300 -0.012 0.000 1.195 284 P CA -0.082 63.007 63.100 -0.019 0.000 0.768 284 P CB 0.462 32.156 31.700 -0.009 0.000 0.838 285 G N 2.178 110.968 108.800 -0.017 0.000 2.483 285 G HA2 0.008 3.967 3.960 -0.002 0.000 0.248 285 G HA3 0.008 3.967 3.960 -0.002 0.000 0.248 285 G C 1.000 175.907 174.900 0.012 0.000 1.248 285 G CA -0.462 44.641 45.100 0.005 0.000 0.838 285 G HN 0.515 nan 8.290 nan 0.000 0.566 286 R N 1.070 121.559 120.500 -0.018 0.000 2.103 286 R HA -0.154 4.185 4.340 -0.002 0.000 0.242 286 R C 1.506 177.638 176.300 -0.280 0.000 1.142 286 R CA 1.879 57.855 56.100 -0.207 0.000 0.960 286 R CB -0.210 29.855 30.300 -0.391 0.000 0.858 286 R HN 0.612 nan 8.270 nan 0.000 0.439 287 F N -1.094 118.942 119.950 0.143 0.000 2.505 287 F HA 0.066 4.592 4.527 -0.001 0.000 0.289 287 F C 2.431 178.318 175.800 0.145 0.000 1.101 287 F CA 0.984 59.098 58.000 0.191 0.000 1.446 287 F CB -0.118 39.089 39.000 0.345 0.000 1.123 287 F HN 0.077 nan 8.300 nan 0.000 0.564 288 T N -3.234 111.465 114.554 0.242 0.000 3.100 288 T HA 0.016 4.365 4.350 -0.002 0.000 0.253 288 T C 0.832 175.587 174.700 0.092 0.000 1.118 288 T CA -0.121 62.063 62.100 0.141 0.000 1.058 288 T CB -0.295 68.596 68.868 0.038 0.000 0.953 288 T HN -0.022 nan 8.240 nan 0.000 0.515 289 K N 1.648 122.091 120.400 0.071 0.000 3.264 289 K HA -0.199 4.120 4.320 -0.002 0.000 0.267 289 K C -0.192 176.418 176.600 0.016 0.000 0.886 289 K CA 0.915 57.225 56.287 0.039 0.000 0.665 289 K CB -1.553 30.981 32.500 0.055 0.000 1.447 289 K HN 0.855 nan 8.250 nan 0.000 0.464 290 E N -0.511 119.685 120.200 -0.008 0.000 2.281 290 E HA 0.441 4.790 4.350 -0.002 0.000 0.266 290 E C -0.873 175.694 176.600 -0.055 0.000 0.893 290 E CA -0.358 56.021 56.400 -0.036 0.000 0.798 290 E CB 1.275 30.941 29.700 -0.056 0.000 1.245 290 E HN 0.270 nan 8.360 nan 0.000 0.410 291 A N 2.754 125.546 122.820 -0.048 0.000 2.567 291 A HA 0.413 4.732 4.320 -0.002 0.000 0.240 291 A C 1.278 178.811 177.584 -0.085 0.000 1.053 291 A CA 1.107 53.113 52.037 -0.052 0.000 0.755 291 A CB -0.380 18.603 19.000 -0.028 0.000 0.978 291 A HN 1.320 nan 8.150 nan 0.000 0.507 292 G N 1.914 110.645 108.800 -0.116 0.000 2.159 292 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.256 292 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.256 292 G C 0.246 175.022 174.900 -0.207 0.000 0.977 292 G CA 0.575 45.558 45.100 -0.195 0.000 0.652 292 G HN 1.510 nan 8.290 nan 0.000 0.531 293 T N 0.081 114.543 114.554 -0.154 0.000 2.912 293 T HA 0.713 5.063 4.350 -0.002 0.000 0.299 293 T C -0.568 174.067 174.700 -0.109 0.000 1.052 293 T CA -0.523 61.505 62.100 -0.121 0.000 0.996 293 T CB 2.396 71.184 68.868 -0.134 0.000 1.070 293 T HN 0.498 nan 8.240 nan 0.000 0.465 294 L N 1.767 122.941 121.223 -0.081 0.000 2.505 294 L HA 0.694 5.033 4.340 -0.002 0.000 0.266 294 L C 0.031 176.838 176.870 -0.106 0.000 0.954 294 L CA -1.222 53.539 54.840 -0.132 0.000 0.852 294 L CB 1.841 43.774 42.059 -0.209 0.000 1.282 294 L HN 0.824 nan 8.230 nan 0.000 0.403 295 A N 1.380 124.045 122.820 -0.259 0.000 2.407 295 A HA 0.141 4.460 4.320 -0.002 0.000 0.248 295 A C 0.522 177.905 177.584 -0.335 0.000 1.082 295 A CA 0.099 51.923 52.037 -0.356 0.000 0.785 295 A CB 0.132 18.576 19.000 -0.926 0.000 1.020 295 A HN 0.778 nan 8.150 nan 0.000 0.489 296 Y N 2.051 122.217 120.300 -0.223 0.000 2.181 296 Y HA -0.374 4.175 4.550 -0.001 0.000 0.284 296 Y C 1.988 177.792 175.900 -0.160 0.000 1.179 296 Y CA 3.000 61.022 58.100 -0.129 0.000 1.179 296 Y CB -0.666 37.804 38.460 0.018 0.000 0.973 296 Y HN 0.853 nan 8.280 nan 0.000 0.519 297 Y N -1.154 119.015 120.300 -0.220 0.000 2.200 297 Y HA -0.077 4.472 4.550 -0.002 0.000 0.290 297 Y C 2.019 177.653 175.900 -0.444 0.000 1.137 297 Y CA 1.255 59.063 58.100 -0.487 0.000 1.163 297 Y CB -1.340 36.543 38.460 -0.962 0.000 0.988 297 Y HN 0.132 nan 8.280 nan 0.000 0.518 298 E N 0.863 120.784 120.200 -0.465 0.000 2.110 298 E HA -0.136 4.213 4.350 -0.002 0.000 0.193 298 E C 2.129 178.666 176.600 -0.104 0.000 0.988 298 E CA 1.521 57.841 56.400 -0.133 0.000 0.804 298 E CB -0.263 29.335 29.700 -0.169 0.000 0.745 298 E HN 0.581 nan 8.360 nan 0.000 0.458 299 I N 0.578 120.985 120.570 -0.271 0.000 2.252 299 I HA -0.298 3.871 4.170 -0.002 0.000 0.245 299 I C 2.332 178.292 176.117 -0.261 0.000 1.102 299 I CA 0.565 61.675 61.300 -0.316 0.000 1.385 299 I CB -0.231 37.438 38.000 -0.552 0.000 1.064 299 I HN 0.249 nan 8.210 nan 0.000 0.414 300 c N 0.639 119.019 118.600 -0.367 0.000 2.411 300 c HA -0.183 4.386 4.570 -0.002 0.000 0.279 300 c C 2.389 176.458 174.090 -0.035 0.000 1.288 300 c CA 0.876 57.059 56.329 -0.243 0.000 1.764 300 c CB -1.034 41.345 42.510 -0.218 0.000 1.974 300 c HN 0.523 nan 8.230 nan 0.000 0.498 301 D N -0.331 120.109 120.400 0.066 0.000 2.123 301 D HA -0.072 4.567 4.640 -0.002 0.000 0.200 301 D C 1.754 178.107 176.300 0.089 0.000 0.976 301 D CA 0.847 54.922 54.000 0.125 0.000 0.831 301 D CB -0.489 40.452 40.800 0.233 0.000 0.974 301 D HN 0.495 nan 8.370 nan 0.000 0.469 302 F N 1.439 121.354 119.950 -0.059 0.000 2.134 302 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 302 F C 2.051 177.803 175.800 -0.079 0.000 1.097 302 F CA 1.036 58.995 58.000 -0.068 0.000 1.264 302 F CB -0.211 38.724 39.000 -0.109 0.000 1.001 302 F HN -0.117 nan 8.300 nan 0.000 0.479 303 L N 0.309 121.532 121.223 0.000 0.000 2.187 303 L HA -0.176 4.163 4.340 -0.002 0.000 0.213 303 L C 0.925 177.712 176.870 -0.137 0.000 1.100 303 L CA 0.805 55.597 54.840 -0.081 0.000 0.765 303 L CB -0.714 41.315 42.059 -0.050 0.000 0.904 303 L HN -0.041 nan 8.230 nan 0.000 0.437 304 R N 0.706 121.139 120.500 -0.112 0.000 2.474 304 R HA 0.123 4.462 4.340 -0.002 0.000 0.339 304 R C 1.074 177.286 176.300 -0.146 0.000 1.033 304 R CA 0.690 56.733 56.100 -0.095 0.000 0.997 304 R CB -0.181 30.088 30.300 -0.050 0.000 0.963 304 R HN 0.380 nan 8.270 nan 0.000 0.438 305 G N 1.332 110.053 108.800 -0.131 0.000 2.194 305 G HA2 -0.296 3.663 3.960 -0.002 0.000 0.236 305 G HA3 -0.296 3.663 3.960 -0.002 0.000 0.236 305 G C 0.255 175.045 174.900 -0.183 0.000 0.987 305 G CA -0.047 44.971 45.100 -0.136 0.000 0.635 305 G HN 0.789 nan 8.290 nan 0.000 0.520 306 A N -0.527 122.145 122.820 -0.247 0.000 2.239 306 A HA 0.857 5.176 4.320 -0.002 0.000 0.303 306 A C 0.354 177.857 177.584 -0.135 0.000 1.114 306 A CA 0.732 52.609 52.037 -0.266 0.000 0.871 306 A CB 0.833 19.569 19.000 -0.441 0.000 1.201 306 A HN 0.749 nan 8.150 nan 0.000 0.506 307 T N 0.502 115.002 114.554 -0.089 0.000 2.809 307 T HA 0.494 4.843 4.350 -0.002 0.000 0.284 307 T C -0.736 173.822 174.700 -0.237 0.000 0.992 307 T CA -0.246 61.766 62.100 -0.146 0.000 0.957 307 T CB 1.131 69.950 68.868 -0.081 0.000 0.942 307 T HN 0.413 nan 8.240 nan 0.000 0.439 308 V N 5.115 124.837 119.914 -0.319 0.000 2.439 308 V HA 0.374 4.493 4.120 -0.002 0.000 0.282 308 V C -0.260 175.449 176.094 -0.642 0.000 1.039 308 V CA -0.679 61.426 62.300 -0.324 0.000 0.913 308 V CB 0.906 32.669 31.823 -0.100 0.000 0.983 308 V HN 0.817 nan 8.190 nan 0.000 0.460 309 H N 4.720 123.477 119.070 -0.522 0.000 2.547 309 H HA 0.468 5.023 4.556 -0.002 0.000 0.342 309 H C -0.390 174.676 175.328 -0.437 0.000 1.048 309 H CA -0.834 54.883 56.048 -0.552 0.000 1.204 309 H CB 1.814 31.038 29.762 -0.896 0.000 1.493 309 H HN 0.426 nan 8.280 nan 0.000 0.511 310 R N 3.300 123.741 120.500 -0.098 0.000 2.248 310 R HA 0.237 4.576 4.340 -0.002 0.000 0.328 310 R C 0.226 176.547 176.300 0.035 0.000 1.067 310 R CA -0.475 55.595 56.100 -0.050 0.000 0.924 310 R CB 0.448 30.729 30.300 -0.033 0.000 1.013 310 R HN 0.553 nan 8.270 nan 0.000 0.454 311 I N 5.679 126.294 120.570 0.075 0.000 2.389 311 I HA 0.012 4.181 4.170 -0.002 0.000 0.295 311 I C 0.915 177.069 176.117 0.062 0.000 1.117 311 I CA -0.058 61.324 61.300 0.136 0.000 1.317 311 I CB 0.081 38.191 38.000 0.185 0.000 1.431 311 I HN 0.289 nan 8.210 nan 0.000 0.521 312 L N 6.169 127.426 121.223 0.057 0.000 2.514 312 L HA 0.040 4.379 4.340 -0.002 0.000 0.280 312 L C 1.577 178.461 176.870 0.022 0.000 1.223 312 L CA 0.881 55.739 54.840 0.029 0.000 0.864 312 L CB 0.115 42.188 42.059 0.022 0.000 1.118 312 L HN 0.954 nan 8.230 nan 0.000 0.494 313 G N 1.519 110.324 108.800 0.008 0.000 2.347 313 G HA2 -0.319 3.640 3.960 -0.002 0.000 0.247 313 G HA3 -0.319 3.640 3.960 -0.002 0.000 0.247 313 G C 0.892 175.843 174.900 0.085 0.000 1.037 313 G CA 0.527 45.627 45.100 -0.000 0.000 0.622 313 G HN 0.667 nan 8.290 nan 0.000 0.521 314 Q N -0.747 119.094 119.800 0.067 0.000 2.352 314 Q HA 0.166 4.505 4.340 -0.002 0.000 0.212 314 Q C 1.197 177.201 176.000 0.007 0.000 0.888 314 Q CA 0.543 56.373 55.803 0.046 0.000 0.934 314 Q CB 0.370 29.090 28.738 -0.031 0.000 1.093 314 Q HN 0.509 nan 8.270 nan 0.000 0.523 315 Q N -0.818 119.000 119.800 0.030 0.000 2.406 315 Q HA -0.152 4.187 4.340 -0.002 0.000 0.236 315 Q C -0.291 175.647 176.000 -0.103 0.000 0.799 315 Q CA 1.244 57.049 55.803 0.004 0.000 1.286 315 Q CB -2.373 26.415 28.738 0.083 0.000 1.615 315 Q HN 0.370 nan 8.270 nan 0.000 0.621 316 V N -3.197 116.602 119.914 -0.192 0.000 2.914 316 V HA 0.919 5.038 4.120 -0.002 0.000 0.314 316 V C -2.500 173.468 176.094 -0.210 0.000 1.084 316 V CA -2.155 59.950 62.300 -0.324 0.000 0.963 316 V CB 2.656 33.986 31.823 -0.821 0.000 1.025 316 V HN -0.131 nan 8.190 nan 0.000 0.432 317 P HA 0.579 nan 4.420 nan 0.000 0.285 317 P C -2.013 175.197 177.300 -0.151 0.000 1.285 317 P CA -0.395 62.562 63.100 -0.237 0.000 0.854 317 P CB 1.695 33.164 31.700 -0.384 0.000 1.180 318 Y N -2.022 118.181 120.300 -0.162 0.000 2.513 318 Y HA 0.798 5.347 4.550 -0.002 0.000 0.340 318 Y C -1.773 174.057 175.900 -0.116 0.000 1.055 318 Y CA -1.626 56.305 58.100 -0.281 0.000 1.020 318 Y CB 0.806 38.811 38.460 -0.757 0.000 1.301 318 Y HN 0.590 nan 8.280 nan 0.000 0.453 319 A N 1.965 124.873 122.820 0.147 0.000 2.356 319 A HA 0.852 5.171 4.320 -0.002 0.000 0.323 319 A C -0.832 176.901 177.584 0.249 0.000 1.119 319 A CA -0.569 51.590 52.037 0.203 0.000 0.790 319 A CB 1.783 21.016 19.000 0.388 0.000 1.273 319 A HN 1.011 nan 8.150 nan 0.000 0.452 320 T N 0.383 115.118 114.554 0.303 0.000 2.933 320 T HA 0.639 4.988 4.350 -0.002 0.000 0.305 320 T C -1.368 173.477 174.700 0.242 0.000 1.092 320 T CA -0.551 61.775 62.100 0.376 0.000 1.008 320 T CB 0.954 70.056 68.868 0.389 0.000 1.102 320 T HN 0.811 nan 8.240 nan 0.000 0.469 321 K N 2.907 123.457 120.400 0.249 0.000 2.571 321 K HA 0.538 4.857 4.320 -0.002 0.000 0.252 321 K C 0.475 177.146 176.600 0.119 0.000 0.956 321 K CA 0.212 56.501 56.287 0.004 0.000 0.822 321 K CB 1.039 33.271 32.500 -0.446 0.000 1.286 321 K HN 1.106 nan 8.250 nan 0.000 0.439 322 G N 3.397 112.253 108.800 0.095 0.000 2.582 322 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.288 322 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.288 322 G C 0.118 175.119 174.900 0.169 0.000 1.247 322 G CA 0.571 45.737 45.100 0.111 0.000 0.972 322 G HN 0.903 nan 8.290 nan 0.000 0.557 323 N N 1.116 119.916 118.700 0.166 0.000 2.362 323 N HA 0.127 4.866 4.740 -0.002 0.000 0.204 323 N C 0.288 175.943 175.510 0.241 0.000 1.166 323 N CA 0.689 53.846 53.050 0.179 0.000 0.831 323 N CB 0.370 38.934 38.487 0.127 0.000 1.008 323 N HN 0.594 nan 8.380 nan 0.000 0.472 324 Q N 0.006 120.000 119.800 0.323 0.000 2.309 324 Q HA 0.330 4.669 4.340 -0.002 0.000 0.264 324 Q C -1.486 174.823 176.000 0.515 0.000 1.008 324 Q CA -0.306 55.726 55.803 0.382 0.000 0.853 324 Q CB 1.983 30.978 28.738 0.427 0.000 1.314 324 Q HN 0.438 nan 8.270 nan 0.000 0.448 325 W N 2.218 123.642 121.300 0.207 0.000 2.957 325 W HA 0.562 5.221 4.660 -0.002 0.000 0.336 325 W C -1.576 175.015 176.519 0.120 0.000 1.087 325 W CA -0.728 56.769 57.345 0.254 0.000 1.235 325 W CB 1.323 30.942 29.460 0.265 0.000 1.399 325 W HN 0.347 nan 8.180 nan 0.000 0.480 326 V N 6.260 126.195 119.914 0.035 0.000 2.623 326 V HA 0.836 4.955 4.120 -0.002 0.000 0.304 326 V C -0.450 175.644 176.094 0.001 0.000 1.054 326 V CA -0.411 61.882 62.300 -0.011 0.000 0.882 326 V CB 1.448 33.075 31.823 -0.327 0.000 1.002 326 V HN 0.703 nan 8.190 nan 0.000 0.424 327 G N 6.120 114.993 108.800 0.122 0.000 2.322 327 G HA2 0.651 4.610 3.960 -0.002 0.000 0.309 327 G HA3 0.651 4.610 3.960 -0.002 0.000 0.309 327 G C -1.161 173.673 174.900 -0.110 0.000 1.121 327 G CA -0.142 44.899 45.100 -0.099 0.000 0.886 327 G HN 1.274 nan 8.290 nan 0.000 0.447 328 Y N -0.621 119.615 120.300 -0.107 0.000 2.829 328 Y HA 0.707 5.256 4.550 -0.002 0.000 0.322 328 Y C -1.108 174.951 175.900 0.264 0.000 1.357 328 Y CA -1.847 56.289 58.100 0.061 0.000 1.081 328 Y CB 1.019 39.533 38.460 0.090 0.000 1.339 328 Y HN 0.318 nan 8.280 nan 0.000 0.469 329 D N 0.966 121.480 120.400 0.190 0.000 2.248 329 D HA 0.350 4.989 4.640 -0.002 0.000 0.246 329 D C -1.378 175.001 176.300 0.133 0.000 1.027 329 D CA -0.047 53.979 54.000 0.043 0.000 0.853 329 D CB 2.129 42.939 40.800 0.017 0.000 1.243 329 D HN 0.732 nan 8.370 nan 0.000 0.462 330 D N -0.080 120.343 120.400 0.038 0.000 2.714 330 D HA 0.123 4.762 4.640 -0.002 0.000 0.278 330 D C 0.868 177.166 176.300 -0.004 0.000 1.102 330 D CA -0.446 53.612 54.000 0.097 0.000 1.108 330 D CB 0.586 41.587 40.800 0.337 0.000 1.444 330 D HN 0.043 nan 8.370 nan 0.000 0.568 331 Q N -0.279 119.537 119.800 0.026 0.000 2.062 331 Q HA -0.237 4.102 4.340 -0.002 0.000 0.209 331 Q C 1.772 177.785 176.000 0.021 0.000 0.996 331 Q CA 2.492 58.308 55.803 0.022 0.000 0.859 331 Q CB -0.109 28.666 28.738 0.062 0.000 0.920 331 Q HN 0.684 nan 8.270 nan 0.000 0.415 332 E N -0.465 119.753 120.200 0.030 0.000 2.038 332 E HA -0.228 4.122 4.350 -0.002 0.000 0.195 332 E C 2.050 178.649 176.600 -0.002 0.000 1.000 332 E CA 1.563 57.973 56.400 0.016 0.000 0.803 332 E CB -0.055 29.654 29.700 0.014 0.000 0.750 332 E HN 0.439 nan 8.360 nan 0.000 0.448 333 S N 0.412 116.097 115.700 -0.025 0.000 2.368 333 S HA -0.177 4.292 4.470 -0.002 0.000 0.225 333 S C 2.282 176.861 174.600 -0.035 0.000 1.030 333 S CA 1.704 59.874 58.200 -0.050 0.000 0.999 333 S CB -1.028 62.112 63.200 -0.100 0.000 0.844 333 S HN 0.315 nan 8.310 nan 0.000 0.459 334 V N 0.562 120.461 119.914 -0.024 0.000 2.515 334 V HA -0.042 4.077 4.120 -0.002 0.000 0.250 334 V C 2.524 178.620 176.094 0.002 0.000 1.058 334 V CA 2.011 64.305 62.300 -0.010 0.000 1.064 334 V CB -1.173 30.644 31.823 -0.010 0.000 0.675 334 V HN 0.526 nan 8.190 nan 0.000 0.461 335 K N 0.787 121.191 120.400 0.007 0.000 2.057 335 K HA -0.151 4.168 4.320 -0.002 0.000 0.207 335 K C 2.328 178.941 176.600 0.022 0.000 1.049 335 K CA 1.881 58.177 56.287 0.015 0.000 0.931 335 K CB -0.287 32.226 32.500 0.020 0.000 0.714 335 K HN 0.578 nan 8.250 nan 0.000 0.440 336 S N 0.917 116.632 115.700 0.024 0.000 2.368 336 S HA -0.089 4.380 4.470 -0.002 0.000 0.225 336 S C 1.640 176.274 174.600 0.057 0.000 1.030 336 S CA 1.230 59.459 58.200 0.047 0.000 0.999 336 S CB -0.099 63.127 63.200 0.043 0.000 0.844 336 S HN 0.334 nan 8.310 nan 0.000 0.459 337 K N 0.684 121.093 120.400 0.016 0.000 2.211 337 K HA -0.004 4.315 4.320 -0.002 0.000 0.203 337 K C 1.945 178.584 176.600 0.064 0.000 1.050 337 K CA 0.864 57.159 56.287 0.012 0.000 0.945 337 K CB -0.230 32.256 32.500 -0.024 0.000 0.732 337 K HN 0.183 nan 8.250 nan 0.000 0.451 338 V N 1.413 121.343 119.914 0.025 0.000 2.323 338 V HA -0.234 3.885 4.120 -0.002 0.000 0.244 338 V C 2.211 178.284 176.094 -0.035 0.000 1.041 338 V CA 1.568 63.854 62.300 -0.024 0.000 1.025 338 V CB -0.403 31.395 31.823 -0.041 0.000 0.656 338 V HN 0.322 nan 8.190 nan 0.000 0.451 339 Q N -1.088 118.721 119.800 0.014 0.000 2.061 339 Q HA -0.276 4.063 4.340 -0.002 0.000 0.204 339 Q C 2.181 178.205 176.000 0.040 0.000 0.984 339 Q CA 2.506 58.322 55.803 0.021 0.000 0.846 339 Q CB -0.402 28.372 28.738 0.059 0.000 0.902 339 Q HN 0.774 nan 8.270 nan 0.000 0.421 340 Y N 1.770 122.063 120.300 -0.012 0.000 2.081 340 Y HA -0.323 4.226 4.550 -0.001 0.000 0.280 340 Y C 2.016 177.898 175.900 -0.030 0.000 1.163 340 Y CA 1.995 60.094 58.100 -0.002 0.000 1.135 340 Y CB -0.402 38.018 38.460 -0.066 0.000 0.970 340 Y HN 0.212 nan 8.280 nan 0.000 0.498 341 L N -0.209 121.029 121.223 0.025 0.000 2.083 341 L HA -0.065 4.274 4.340 -0.002 0.000 0.209 341 L C 2.004 178.762 176.870 -0.188 0.000 1.083 341 L CA 1.892 56.682 54.840 -0.083 0.000 0.752 341 L CB -0.968 41.084 42.059 -0.012 0.000 0.899 341 L HN -0.006 nan 8.230 nan 0.000 0.433 342 K N 0.344 120.609 120.400 -0.226 0.000 2.025 342 K HA -0.126 4.193 4.320 -0.002 0.000 0.207 342 K C 1.731 178.290 176.600 -0.069 0.000 1.049 342 K CA 1.785 57.939 56.287 -0.220 0.000 0.933 342 K CB -0.364 32.007 32.500 -0.215 0.000 0.714 342 K HN 0.355 nan 8.250 nan 0.000 0.438 343 D N 0.064 120.405 120.400 -0.099 0.000 2.263 343 D HA -0.100 4.539 4.640 -0.002 0.000 0.208 343 D C 1.599 177.818 176.300 -0.135 0.000 0.971 343 D CA 0.806 54.753 54.000 -0.088 0.000 0.867 343 D CB 0.189 40.937 40.800 -0.087 0.000 0.929 343 D HN -0.021 nan 8.370 nan 0.000 0.492 344 R N 0.078 120.449 120.500 -0.215 0.000 2.300 344 R HA 0.150 4.489 4.340 -0.002 0.000 0.199 344 R C 0.052 176.308 176.300 -0.074 0.000 0.920 344 R CA 0.078 56.055 56.100 -0.206 0.000 1.046 344 R CB 0.078 30.168 30.300 -0.350 0.000 0.984 344 R HN 0.263 nan 8.270 nan 0.000 0.493 345 Q N 0.795 120.587 119.800 -0.015 0.000 2.460 345 Q HA -0.165 4.174 4.340 -0.002 0.000 0.311 345 Q C -0.835 175.220 176.000 0.092 0.000 1.396 345 Q CA 0.333 56.187 55.803 0.086 0.000 0.838 345 Q CB -1.611 27.160 28.738 0.055 0.000 1.140 345 Q HN 0.265 nan 8.270 nan 0.000 0.415 346 L N -1.228 120.042 121.223 0.078 0.000 2.416 346 L HA 0.477 4.816 4.340 -0.002 0.000 0.262 346 L C 1.621 178.589 176.870 0.163 0.000 1.093 346 L CA 0.206 55.093 54.840 0.079 0.000 0.801 346 L CB 0.453 42.533 42.059 0.036 0.000 1.191 346 L HN 0.333 nan 8.230 nan 0.000 0.459 347 A N 0.999 123.891 122.820 0.120 0.000 1.978 347 A HA 0.264 4.583 4.320 -0.002 0.000 0.220 347 A C 0.974 178.644 177.584 0.144 0.000 1.170 347 A CA 1.630 53.736 52.037 0.116 0.000 0.636 347 A CB -0.476 18.551 19.000 0.045 0.000 0.810 347 A HN 1.003 nan 8.150 nan 0.000 0.448 348 G N -3.192 105.653 108.800 0.076 0.000 2.368 348 G HA2 0.563 4.522 3.960 -0.002 0.000 0.269 348 G HA3 0.563 4.522 3.960 -0.002 0.000 0.269 348 G C -0.840 174.055 174.900 -0.008 0.000 1.291 348 G CA -0.157 44.956 45.100 0.022 0.000 0.903 348 G HN 1.253 nan 8.290 nan 0.000 0.483 349 A N -0.284 122.534 122.820 -0.003 0.000 2.340 349 A HA 0.835 5.154 4.320 -0.002 0.000 0.331 349 A C -0.130 177.503 177.584 0.081 0.000 1.140 349 A CA -0.461 51.604 52.037 0.047 0.000 0.801 349 A CB 1.681 20.706 19.000 0.043 0.000 1.234 349 A HN 1.354 nan 8.150 nan 0.000 0.469 350 M N 2.983 122.686 119.600 0.172 0.000 2.311 350 M HA 0.567 5.046 4.480 -0.002 0.000 0.325 350 M C -1.923 174.586 176.300 0.348 0.000 1.061 350 M CA -0.516 54.945 55.300 0.269 0.000 0.957 350 M CB 1.356 34.183 32.600 0.379 0.000 1.646 350 M HN 0.385 nan 8.290 nan 0.000 0.434 351 V N 5.592 125.717 119.914 0.353 0.000 2.459 351 V HA 0.496 4.616 4.120 -0.002 0.000 0.295 351 V C -1.122 175.239 176.094 0.445 0.000 1.029 351 V CA -0.570 61.936 62.300 0.344 0.000 0.874 351 V CB 2.024 33.977 31.823 0.216 0.000 0.985 351 V HN 0.865 nan 8.190 nan 0.000 0.438 352 W N 5.760 127.215 121.300 0.259 0.000 2.521 352 W HA 0.780 5.439 4.660 -0.001 0.000 0.310 352 W C -0.630 176.010 176.519 0.202 0.000 1.000 352 W CA -0.497 56.964 57.345 0.194 0.000 1.353 352 W CB 1.611 31.137 29.460 0.110 0.000 1.276 352 W HN 0.723 nan 8.180 nan 0.000 0.417 353 A N 4.336 127.154 122.820 -0.003 0.000 2.564 353 A HA 0.523 4.842 4.320 -0.002 0.000 0.288 353 A C 0.239 177.775 177.584 -0.080 0.000 1.164 353 A CA -0.628 51.213 52.037 -0.326 0.000 0.712 353 A CB 1.281 19.682 19.000 -0.998 0.000 1.303 353 A HN 0.516 nan 8.150 nan 0.000 0.418 354 L N -0.223 120.975 121.223 -0.042 0.000 2.079 354 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 354 L C 1.926 178.862 176.870 0.109 0.000 1.081 354 L CA 2.355 57.310 54.840 0.192 0.000 0.752 354 L CB -0.556 41.648 42.059 0.241 0.000 0.896 354 L HN 1.000 nan 8.230 nan 0.000 0.433 355 D N -0.615 119.682 120.400 -0.172 0.000 2.371 355 D HA -0.143 4.496 4.640 -0.002 0.000 0.221 355 D C 1.852 178.110 176.300 -0.070 0.000 0.986 355 D CA 0.703 54.479 54.000 -0.374 0.000 0.899 355 D CB -0.102 40.352 40.800 -0.576 0.000 0.902 355 D HN 0.331 nan 8.370 nan 0.000 0.530 356 L N -0.597 120.629 121.223 0.006 0.000 2.590 356 L HA 0.186 4.526 4.340 -0.002 0.000 0.227 356 L C 0.971 177.952 176.870 0.186 0.000 1.099 356 L CA -0.231 54.649 54.840 0.067 0.000 0.872 356 L CB 0.009 42.112 42.059 0.074 0.000 1.088 356 L HN 0.059 nan 8.230 nan 0.000 0.479 357 D N 0.298 120.852 120.400 0.257 0.000 2.411 357 D HA -0.033 4.606 4.640 -0.002 0.000 0.251 357 D C -0.285 176.232 176.300 0.362 0.000 1.201 357 D CA -0.219 53.955 54.000 0.291 0.000 0.996 357 D CB 1.026 41.992 40.800 0.276 0.000 1.101 357 D HN -0.158 nan 8.370 nan 0.000 0.504 358 D N 0.928 121.502 120.400 0.291 0.000 2.551 358 D HA -0.007 4.632 4.640 -0.002 0.000 0.223 358 D C 1.025 177.190 176.300 -0.224 0.000 1.144 358 D CA -0.366 53.708 54.000 0.123 0.000 1.025 358 D CB -0.952 39.965 40.800 0.194 0.000 1.085 358 D HN 0.327 nan 8.370 nan 0.000 0.506 359 F N 0.788 120.412 119.950 -0.544 0.000 2.269 359 F HA -0.077 4.449 4.527 -0.002 0.000 0.301 359 F C 1.666 177.135 175.800 -0.552 0.000 1.082 359 F CA 0.643 57.939 58.000 -1.173 0.000 1.360 359 F CB -0.468 38.013 39.000 -0.866 0.000 1.041 359 F HN 0.137 nan 8.300 nan 0.000 0.512 360 Q N 1.123 120.306 119.800 -1.028 0.000 2.245 360 Q HA 0.108 4.448 4.340 -0.002 0.000 0.201 360 Q C 2.097 177.920 176.000 -0.294 0.000 0.955 360 Q CA 1.100 56.511 55.803 -0.655 0.000 0.870 360 Q CB -0.632 27.685 28.738 -0.702 0.000 0.945 360 Q HN 0.724 nan 8.270 nan 0.000 0.461 361 G N 1.212 109.890 108.800 -0.204 0.000 2.155 361 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.257 361 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.257 361 G C 0.922 175.785 174.900 -0.061 0.000 0.983 361 G CA 0.938 45.999 45.100 -0.065 0.000 0.676 361 G HN 0.489 nan 8.290 nan 0.000 0.528 362 S N -1.533 114.095 115.700 -0.119 0.000 2.512 362 S HA 0.423 4.892 4.470 -0.002 0.000 0.216 362 S C 1.633 176.072 174.600 -0.269 0.000 1.006 362 S CA 0.752 58.813 58.200 -0.233 0.000 0.915 362 S CB -0.075 62.882 63.200 -0.405 0.000 0.824 362 S HN 0.238 nan 8.310 nan 0.000 0.497 363 F N 1.434 121.297 119.950 -0.146 0.000 2.387 363 F HA 0.261 4.787 4.527 -0.002 0.000 0.294 363 F C 1.998 177.762 175.800 -0.059 0.000 1.093 363 F CA -0.111 57.836 58.000 -0.089 0.000 1.420 363 F CB -0.358 38.602 39.000 -0.067 0.000 1.086 363 F HN 0.283 nan 8.300 nan 0.000 0.531 364 c N 0.245 118.935 118.600 0.150 0.000 2.754 364 c HA 0.640 5.209 4.570 -0.002 0.000 0.276 364 c C 1.395 175.524 174.090 0.065 0.000 1.264 364 c CA -0.170 56.211 56.329 0.086 0.000 1.700 364 c CB -1.490 41.099 42.510 0.131 0.000 1.885 364 c HN 0.731 nan 8.230 nan 0.000 0.607 365 G N 1.323 110.145 108.800 0.036 0.000 2.698 365 G HA2 -0.106 3.853 3.960 -0.002 0.000 0.233 365 G HA3 -0.106 3.853 3.960 -0.002 0.000 0.233 365 G C 0.232 175.150 174.900 0.031 0.000 1.352 365 G CA 0.287 45.397 45.100 0.016 0.000 0.879 365 G HN 0.461 nan 8.290 nan 0.000 0.567 366 Q N -0.999 118.816 119.800 0.025 0.000 2.284 366 Q HA -0.263 4.076 4.340 -0.002 0.000 0.205 366 Q C 0.959 176.977 176.000 0.028 0.000 0.682 366 Q CA 2.212 58.034 55.803 0.033 0.000 1.401 366 Q CB -2.103 26.667 28.738 0.054 0.000 1.643 366 Q HN 1.652 nan 8.270 nan 0.000 0.717 367 D N -1.283 119.125 120.400 0.013 0.000 3.044 367 D HA -0.219 4.420 4.640 -0.002 0.000 0.223 367 D C 0.191 176.506 176.300 0.026 0.000 1.191 367 D CA 1.284 55.285 54.000 0.002 0.000 0.881 367 D CB -0.778 40.020 40.800 -0.004 0.000 1.115 367 D HN 0.397 nan 8.370 nan 0.000 0.408 368 L N 1.234 122.487 121.223 0.051 0.000 2.313 368 L HA 0.212 4.551 4.340 -0.002 0.000 0.282 368 L C 0.562 177.488 176.870 0.094 0.000 1.092 368 L CA 0.036 54.925 54.840 0.081 0.000 0.831 368 L CB 0.519 42.635 42.059 0.095 0.000 1.159 368 L HN -0.115 nan 8.230 nan 0.000 0.442 369 R N 4.222 124.794 120.500 0.121 0.000 2.582 369 R HA 0.301 4.640 4.340 -0.002 0.000 0.271 369 R C -0.271 176.192 176.300 0.272 0.000 1.078 369 R CA -0.386 55.786 56.100 0.120 0.000 1.127 369 R CB 0.235 30.673 30.300 0.229 0.000 1.038 369 R HN 0.627 nan 8.270 nan 0.000 0.500 370 F N 0.535 120.580 119.950 0.157 0.000 2.943 370 F HA -0.202 4.324 4.527 -0.001 0.000 0.258 370 F C -1.230 174.641 175.800 0.118 0.000 0.995 370 F CA -0.113 57.980 58.000 0.156 0.000 0.896 370 F CB -1.133 37.949 39.000 0.136 0.000 0.821 370 F HN 0.589 nan 8.300 nan 0.000 0.828 371 P HA -0.239 nan 4.420 nan 0.000 0.215 371 P C 1.833 179.187 177.300 0.090 0.000 1.157 371 P CA 1.844 65.044 63.100 0.166 0.000 0.874 371 P CB 0.208 32.039 31.700 0.217 0.000 0.790 372 L N -0.829 120.393 121.223 -0.002 0.000 2.005 372 L HA -0.113 4.226 4.340 -0.002 0.000 0.207 372 L C 2.738 179.633 176.870 0.041 0.000 1.072 372 L CA 2.251 57.042 54.840 -0.082 0.000 0.744 372 L CB -1.823 40.093 42.059 -0.239 0.000 0.895 372 L HN 0.030 nan 8.230 nan 0.000 0.433 373 T N -0.627 114.005 114.554 0.130 0.000 2.746 373 T HA -0.146 4.203 4.350 -0.002 0.000 0.267 373 T C 1.762 176.527 174.700 0.108 0.000 1.039 373 T CA 1.243 63.425 62.100 0.137 0.000 1.142 373 T CB -0.275 68.708 68.868 0.191 0.000 0.866 373 T HN 0.270 nan 8.240 nan 0.000 0.444 374 N N 1.145 119.927 118.700 0.137 0.000 2.188 374 N HA 0.006 4.745 4.740 -0.002 0.000 0.184 374 N C 2.195 177.751 175.510 0.078 0.000 1.018 374 N CA 1.209 54.323 53.050 0.107 0.000 0.858 374 N CB -0.383 38.184 38.487 0.134 0.000 0.989 374 N HN 0.429 nan 8.380 nan 0.000 0.426 375 A N 1.587 124.449 122.820 0.070 0.000 1.883 375 A HA -0.109 4.210 4.320 -0.002 0.000 0.217 375 A C 2.317 179.926 177.584 0.042 0.000 1.186 375 A CA 0.988 53.054 52.037 0.049 0.000 0.624 375 A CB -0.695 18.325 19.000 0.032 0.000 0.822 375 A HN 0.219 nan 8.150 nan 0.000 0.444 376 I N -0.552 120.043 120.570 0.042 0.000 2.208 376 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 376 I C 2.592 178.732 176.117 0.039 0.000 1.097 376 I CA 1.946 63.268 61.300 0.037 0.000 1.363 376 I CB -0.342 37.686 38.000 0.047 0.000 1.051 376 I HN 0.429 nan 8.210 nan 0.000 0.413 377 K N 1.084 121.515 120.400 0.051 0.000 2.009 377 K HA -0.235 4.084 4.320 -0.002 0.000 0.210 377 K C 1.725 178.358 176.600 0.056 0.000 1.049 377 K CA 2.113 58.433 56.287 0.056 0.000 0.929 377 K CB -0.092 32.443 32.500 0.058 0.000 0.714 377 K HN 0.224 nan 8.250 nan 0.000 0.440 378 D N 0.543 120.974 120.400 0.052 0.000 2.104 378 D HA -0.184 4.455 4.640 -0.002 0.000 0.194 378 D C 1.862 178.189 176.300 0.045 0.000 0.994 378 D CA 1.556 55.585 54.000 0.048 0.000 0.830 378 D CB -0.439 40.388 40.800 0.045 0.000 0.959 378 D HN 0.393 nan 8.370 nan 0.000 0.452 379 A N 0.789 123.630 122.820 0.036 0.000 1.908 379 A HA -0.159 4.160 4.320 -0.002 0.000 0.218 379 A C 2.446 180.043 177.584 0.023 0.000 1.181 379 A CA 1.099 53.151 52.037 0.025 0.000 0.627 379 A CB -0.848 18.160 19.000 0.013 0.000 0.818 379 A HN 0.220 nan 8.150 nan 0.000 0.445 380 L N -1.166 120.074 121.223 0.027 0.000 2.093 380 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 380 L C 2.953 179.918 176.870 0.157 0.000 1.085 380 L CA 1.047 55.919 54.840 0.054 0.000 0.755 380 L CB -0.378 41.729 42.059 0.079 0.000 0.904 380 L HN 0.437 nan 8.230 nan 0.000 0.435 381 A N -0.147 122.740 122.820 0.111 0.000 2.072 381 A HA 0.276 4.595 4.320 -0.002 0.000 0.216 381 A C 1.408 179.041 177.584 0.081 0.000 1.156 381 A CA 0.569 52.666 52.037 0.100 0.000 0.701 381 A CB -0.396 18.647 19.000 0.071 0.000 0.816 381 A HN 0.290 nan 8.150 nan 0.000 0.458 382 A N -0.572 122.289 122.820 0.069 0.000 2.448 382 A HA 0.488 4.807 4.320 -0.002 0.000 0.239 382 A C 0.974 178.595 177.584 0.062 0.000 1.080 382 A CA 0.644 52.714 52.037 0.055 0.000 0.779 382 A CB -0.599 18.427 19.000 0.044 0.000 1.026 382 A HN 1.049 nan 8.150 nan 0.000 0.499 383 T N 0.000 114.583 114.554 0.048 0.000 3.816 383 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 383 T CA 0.000 62.127 62.100 0.046 0.000 1.349 383 T CB 0.000 68.897 68.868 0.048 0.000 0.612 383 T HN 0.000 nan 8.240 nan 0.000 0.658