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 1q61_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.623 174.600 0.038 0.000 1.055 14 S CA 0.000 58.212 58.200 0.019 0.000 1.107 14 S CB 0.000 63.217 63.200 0.028 0.000 0.593 15 V N 5.104 125.033 119.914 0.024 0.000 2.307 15 V HA -0.149 3.973 4.120 0.003 0.000 0.245 15 V C 2.434 178.608 176.094 0.132 0.000 1.045 15 V CA 2.510 64.845 62.300 0.058 0.000 1.024 15 V CB -0.783 31.048 31.823 0.013 0.000 0.651 15 V HN 0.923 nan 8.190 nan 0.000 0.449 16 K N 1.058 121.503 120.400 0.074 0.000 2.147 16 K HA -0.181 4.141 4.320 0.003 0.000 0.205 16 K C 1.676 178.315 176.600 0.064 0.000 1.049 16 K CA 1.861 58.182 56.287 0.058 0.000 0.936 16 K CB -0.569 31.947 32.500 0.026 0.000 0.722 16 K HN 0.502 nan 8.250 nan 0.000 0.446 17 E N -0.472 119.777 120.200 0.082 0.000 2.158 17 E HA -0.051 4.301 4.350 0.003 0.000 0.191 17 E C 1.600 178.259 176.600 0.098 0.000 0.982 17 E CA 0.614 57.057 56.400 0.072 0.000 0.823 17 E CB -0.198 29.544 29.700 0.071 0.000 0.766 17 E HN 0.375 nan 8.360 nan 0.000 0.468 18 F N 1.147 121.107 119.950 0.017 0.000 2.146 18 F HA -0.148 4.382 4.527 0.005 0.000 0.298 18 F C 1.777 177.624 175.800 0.078 0.000 1.096 18 F CA 0.815 58.837 58.000 0.037 0.000 1.275 18 F CB 0.033 39.032 39.000 -0.000 0.000 1.008 18 F HN -0.048 nan 8.300 nan 0.000 0.480 19 L N 0.606 121.803 121.223 -0.043 0.000 2.093 19 L HA -0.023 4.319 4.340 0.003 0.000 0.208 19 L C 2.678 179.466 176.870 -0.137 0.000 1.085 19 L CA 1.801 56.577 54.840 -0.106 0.000 0.755 19 L CB -1.857 40.224 42.059 0.037 0.000 0.904 19 L HN 0.282 nan 8.230 nan 0.000 0.435 20 A N -1.018 121.755 122.820 -0.077 0.000 1.929 20 A HA -0.170 4.152 4.320 0.003 0.000 0.216 20 A C 2.293 179.836 177.584 -0.068 0.000 1.176 20 A CA 1.233 53.237 52.037 -0.056 0.000 0.628 20 A CB -0.301 18.686 19.000 -0.022 0.000 0.816 20 A HN 0.359 nan 8.150 nan 0.000 0.444 21 K N -0.207 120.136 120.400 -0.094 0.000 2.211 21 K HA 0.045 4.367 4.320 0.003 0.000 0.203 21 K C 2.119 178.646 176.600 -0.122 0.000 1.050 21 K CA 0.887 57.124 56.287 -0.082 0.000 0.945 21 K CB -0.194 32.274 32.500 -0.053 0.000 0.732 21 K HN 0.436 nan 8.250 nan 0.000 0.451 22 A N 1.557 124.221 122.820 -0.260 0.000 1.930 22 A HA -0.118 4.204 4.320 0.003 0.000 0.215 22 A C 1.989 179.564 177.584 -0.015 0.000 1.176 22 A CA 1.127 53.060 52.037 -0.173 0.000 0.632 22 A CB -0.165 18.658 19.000 -0.296 0.000 0.819 22 A HN 0.137 nan 8.150 nan 0.000 0.445 23 K N -0.080 120.286 120.400 -0.057 0.000 2.155 23 K HA -0.111 4.211 4.320 0.003 0.000 0.203 23 K C 1.733 178.382 176.600 0.081 0.000 1.052 23 K CA 1.319 57.608 56.287 0.005 0.000 0.948 23 K CB -0.080 32.389 32.500 -0.052 0.000 0.728 23 K HN 0.624 nan 8.250 nan 0.000 0.448 24 E N 0.311 120.533 120.200 0.036 0.000 2.107 24 E HA -0.186 4.166 4.350 0.003 0.000 0.191 24 E C 1.519 178.154 176.600 0.057 0.000 0.982 24 E CA 1.301 57.725 56.400 0.040 0.000 0.809 24 E CB -0.001 29.709 29.700 0.018 0.000 0.756 24 E HN 0.320 nan 8.360 nan 0.000 0.459 25 D N 0.141 120.583 120.400 0.070 0.000 2.097 25 D HA -0.174 4.468 4.640 0.003 0.000 0.197 25 D C 1.650 178.026 176.300 0.126 0.000 0.984 25 D CA 0.733 54.785 54.000 0.086 0.000 0.826 25 D CB -0.087 40.768 40.800 0.092 0.000 0.973 25 D HN 0.061 nan 8.370 nan 0.000 0.460 26 F N 0.557 120.529 119.950 0.037 0.000 2.065 26 F HA -0.190 4.340 4.527 0.006 0.000 0.298 26 F C 1.887 177.741 175.800 0.090 0.000 1.112 26 F CA 1.101 59.133 58.000 0.054 0.000 1.212 26 F CB -0.528 38.461 39.000 -0.017 0.000 0.975 26 F HN -0.002 nan 8.300 nan 0.000 0.476 27 L N 0.681 121.895 121.223 -0.015 0.000 2.013 27 L HA -0.246 4.096 4.340 0.003 0.000 0.212 27 L C 2.399 179.244 176.870 -0.041 0.000 1.073 27 L CA 1.803 56.606 54.840 -0.062 0.000 0.753 27 L CB -1.482 40.612 42.059 0.059 0.000 0.890 27 L HN 0.105 nan 8.230 nan 0.000 0.432 28 K N -0.182 120.207 120.400 -0.018 0.000 2.063 28 K HA -0.147 4.175 4.320 0.003 0.000 0.208 28 K C 2.070 178.645 176.600 -0.041 0.000 1.048 28 K CA 1.381 57.660 56.287 -0.013 0.000 0.928 28 K CB -0.142 32.359 32.500 0.003 0.000 0.713 28 K HN 0.269 nan 8.250 nan 0.000 0.442 29 K N -0.972 119.387 120.400 -0.068 0.000 2.228 29 K HA -0.077 4.245 4.320 0.003 0.000 0.202 29 K C 1.874 178.398 176.600 -0.127 0.000 1.051 29 K CA 0.738 56.976 56.287 -0.083 0.000 0.960 29 K CB -0.142 32.328 32.500 -0.049 0.000 0.743 29 K HN 0.308 nan 8.250 nan 0.000 0.458 30 W N 2.554 123.579 121.300 -0.458 0.000 2.358 30 W HA -0.180 4.481 4.660 0.002 0.000 0.303 30 W C 1.076 177.454 176.519 -0.234 0.000 1.208 30 W CA 1.539 58.604 57.345 -0.467 0.000 1.274 30 W CB 0.100 29.104 29.460 -0.760 0.000 1.138 30 W HN 0.112 nan 8.180 nan 0.000 0.515 31 E N -0.073 120.071 120.200 -0.094 0.000 2.152 31 E HA -0.151 4.201 4.350 0.003 0.000 0.192 31 E C -0.200 176.306 176.600 -0.157 0.000 0.983 31 E CA 0.836 57.154 56.400 -0.137 0.000 0.818 31 E CB -0.168 29.526 29.700 -0.011 0.000 0.758 31 E HN 0.337 nan 8.360 nan 0.000 0.467 32 N N 1.056 119.680 118.700 -0.127 0.000 2.790 32 N HA 0.201 4.943 4.740 0.003 0.000 0.256 32 N C -2.786 172.663 175.510 -0.103 0.000 1.409 32 N CA -1.076 51.913 53.050 -0.101 0.000 0.799 32 N CB 1.548 39.999 38.487 -0.059 0.000 1.170 32 N HN -0.082 nan 8.380 nan 0.000 0.507 33 P HA 0.129 nan 4.420 nan 0.000 0.271 33 P C -0.427 176.822 177.300 -0.084 0.000 1.218 33 P CA -0.343 62.681 63.100 -0.126 0.000 0.780 33 P CB 0.675 32.271 31.700 -0.173 0.000 0.901 34 A N 3.130 125.909 122.820 -0.068 0.000 2.440 34 A HA 0.279 4.601 4.320 0.003 0.000 0.251 34 A C -0.073 177.486 177.584 -0.041 0.000 1.089 34 A CA 0.064 52.078 52.037 -0.038 0.000 0.779 34 A CB -0.116 18.869 19.000 -0.025 0.000 1.022 34 A HN 0.561 nan 8.150 nan 0.000 0.492 35 Q N 0.621 120.423 119.800 0.003 0.000 2.423 35 Q HA 0.372 4.714 4.340 0.003 0.000 0.278 35 Q C -0.608 175.457 176.000 0.109 0.000 1.097 35 Q CA -1.026 54.799 55.803 0.038 0.000 0.809 35 Q CB 1.692 30.458 28.738 0.048 0.000 1.391 35 Q HN 0.882 nan 8.270 nan 0.000 0.428 36 N N 0.487 119.299 118.700 0.185 0.000 2.696 36 N HA -0.169 4.573 4.740 0.003 0.000 0.256 36 N C -0.142 175.493 175.510 0.209 0.000 1.031 36 N CA 1.154 54.347 53.050 0.239 0.000 0.730 36 N CB -0.794 37.803 38.487 0.182 0.000 0.894 36 N HN 0.776 nan 8.380 nan 0.000 0.544 37 T N -2.771 111.947 114.554 0.274 0.000 3.069 37 T HA 0.678 5.030 4.350 0.003 0.000 0.252 37 T C 0.661 175.527 174.700 0.278 0.000 1.053 37 T CA 0.417 62.684 62.100 0.279 0.000 0.964 37 T CB 0.522 69.578 68.868 0.314 0.000 1.005 37 T HN 0.664 nan 8.240 nan 0.000 0.532 38 A N 0.187 123.085 122.820 0.131 0.000 2.524 38 A HA 0.757 5.079 4.320 0.003 0.000 0.303 38 A C -1.724 175.463 177.584 -0.662 0.000 1.195 38 A CA -0.956 50.936 52.037 -0.242 0.000 0.651 38 A CB 0.939 19.730 19.000 -0.349 0.000 1.323 38 A HN 0.459 nan 8.150 nan 0.000 0.479 39 H N -1.179 117.312 119.070 -0.965 0.000 2.928 39 H HA 0.580 5.138 4.556 0.003 0.000 0.371 39 H C 0.463 175.267 175.328 -0.874 0.000 1.186 39 H CA -0.508 54.931 56.048 -1.015 0.000 1.134 39 H CB 1.514 31.004 29.762 -0.454 0.000 1.824 39 H HN 0.488 nan 8.280 nan 0.000 0.554 40 L N 0.810 121.549 121.223 -0.806 0.000 2.131 40 L HA -0.120 4.222 4.340 0.003 0.000 0.210 40 L C 0.558 177.396 176.870 -0.053 0.000 1.092 40 L CA 1.661 56.341 54.840 -0.266 0.000 0.759 40 L CB -0.043 41.824 42.059 -0.319 0.000 0.903 40 L HN 0.722 nan 8.230 nan 0.000 0.435 41 D N -0.664 119.720 120.400 -0.027 0.000 2.347 41 D HA -0.127 4.515 4.640 0.003 0.000 0.215 41 D C 2.025 178.234 176.300 -0.151 0.000 0.976 41 D CA 0.578 54.565 54.000 -0.022 0.000 0.884 41 D CB 0.132 40.961 40.800 0.048 0.000 0.915 41 D HN 0.446 nan 8.370 nan 0.000 0.526 42 Q N -0.826 118.793 119.800 -0.302 0.000 2.436 42 Q HA 0.029 4.371 4.340 0.003 0.000 0.209 42 Q C -0.221 175.319 176.000 -0.767 0.000 0.965 42 Q CA 0.492 55.905 55.803 -0.649 0.000 0.910 42 Q CB 0.239 28.402 28.738 -0.958 0.000 0.980 42 Q HN 0.223 nan 8.270 nan 0.000 0.491 43 F N 0.369 120.207 119.950 -0.187 0.000 2.495 43 F HA 0.296 4.824 4.527 0.003 0.000 0.327 43 F C 0.156 175.908 175.800 -0.080 0.000 1.103 43 F CA -1.185 56.751 58.000 -0.107 0.000 0.949 43 F CB 1.438 40.420 39.000 -0.031 0.000 1.142 43 F HN -0.190 nan 8.300 nan 0.000 0.457 44 E N 3.136 123.398 120.200 0.103 0.000 2.197 44 E HA 0.352 4.704 4.350 0.003 0.000 0.281 44 E C -0.743 175.901 176.600 0.073 0.000 0.995 44 E CA -0.798 55.633 56.400 0.051 0.000 0.808 44 E CB 0.821 30.524 29.700 0.006 0.000 1.093 44 E HN 0.579 nan 8.360 nan 0.000 0.394 45 R N 4.611 125.145 120.500 0.056 0.000 2.234 45 R HA 0.208 4.550 4.340 0.003 0.000 0.324 45 R C 0.756 177.077 176.300 0.035 0.000 1.054 45 R CA -0.379 55.747 56.100 0.045 0.000 0.912 45 R CB 0.734 31.058 30.300 0.040 0.000 1.030 45 R HN 0.566 nan 8.270 nan 0.000 0.455 46 I N 1.102 121.689 120.570 0.029 0.000 2.681 46 I HA 0.135 4.307 4.170 0.003 0.000 0.247 46 I C 0.574 176.705 176.117 0.024 0.000 1.091 46 I CA 0.996 62.317 61.300 0.034 0.000 1.442 46 I CB -0.324 37.705 38.000 0.049 0.000 1.219 46 I HN 0.494 nan 8.210 nan 0.000 0.451 47 K N 0.001 120.403 120.400 0.003 0.000 2.572 47 K HA 0.269 4.591 4.320 0.003 0.000 0.263 47 K C -1.153 175.437 176.600 -0.016 0.000 0.932 47 K CA -0.340 55.953 56.287 0.009 0.000 0.838 47 K CB 2.023 34.531 32.500 0.013 0.000 1.366 47 K HN -0.108 nan 8.250 nan 0.000 0.425 48 T N 3.993 118.557 114.554 0.017 0.000 2.814 48 T HA 0.202 4.554 4.350 0.003 0.000 0.297 48 T C 1.176 175.874 174.700 -0.003 0.000 0.956 48 T CA -0.009 62.081 62.100 -0.016 0.000 1.123 48 T CB 0.304 69.178 68.868 0.010 0.000 0.902 48 T HN 0.418 nan 8.240 nan 0.000 0.528 49 L N 2.261 123.409 121.223 -0.126 0.000 2.590 49 L HA 0.422 4.764 4.340 0.003 0.000 0.227 49 L C 1.246 178.040 176.870 -0.127 0.000 1.099 49 L CA -0.182 54.581 54.840 -0.129 0.000 0.872 49 L CB 0.297 42.147 42.059 -0.349 0.000 1.088 49 L HN 0.775 nan 8.230 nan 0.000 0.479 50 G N -1.253 107.256 108.800 -0.486 0.000 2.596 50 G HA2 0.413 4.375 3.960 0.003 0.000 0.296 50 G HA3 0.413 4.375 3.960 0.003 0.000 0.296 50 G C -1.637 172.909 174.900 -0.591 0.000 1.513 50 G CA -0.248 44.477 45.100 -0.625 0.000 0.851 50 G HN -0.288 nan 8.290 nan 0.000 0.548 51 T N -1.086 113.133 114.554 -0.559 0.000 2.907 51 T HA 0.915 5.267 4.350 0.003 0.000 0.290 51 T C 0.012 174.610 174.700 -0.170 0.000 1.066 51 T CA 0.283 62.206 62.100 -0.296 0.000 1.012 51 T CB 1.867 70.596 68.868 -0.231 0.000 1.184 51 T HN 1.765 nan 8.240 nan 0.000 0.522 52 G N 0.257 108.975 108.800 -0.136 0.000 2.698 52 G HA2 0.462 4.424 3.960 0.003 0.000 0.293 52 G HA3 0.462 4.424 3.960 0.003 0.000 0.293 52 G C 0.716 175.488 174.900 -0.213 0.000 1.437 52 G CA -0.177 44.825 45.100 -0.165 0.000 0.852 52 G HN 0.631 nan 8.290 nan 0.000 0.499 53 S N -0.045 115.423 115.700 -0.387 0.000 2.380 53 S HA -0.179 4.293 4.470 0.003 0.000 0.229 53 S C 1.673 176.017 174.600 -0.427 0.000 1.043 53 S CA 2.160 60.041 58.200 -0.533 0.000 1.038 53 S CB -0.336 62.280 63.200 -0.974 0.000 0.872 53 S HN 0.507 nan 8.310 nan 0.000 0.456 54 F N 0.553 120.488 119.950 -0.025 0.000 2.453 54 F HA 0.437 4.966 4.527 0.004 0.000 0.284 54 F C 1.576 177.337 175.800 -0.065 0.000 1.065 54 F CA 0.050 58.028 58.000 -0.036 0.000 1.411 54 F CB -0.013 38.962 39.000 -0.042 0.000 1.131 54 F HN 0.337 nan 8.300 nan 0.000 0.582 55 G N 0.101 108.937 108.800 0.059 0.000 2.706 55 G HA2 0.566 4.528 3.960 0.003 0.000 0.307 55 G HA3 0.566 4.528 3.960 0.003 0.000 0.307 55 G C -1.657 173.206 174.900 -0.061 0.000 1.307 55 G CA -1.110 43.978 45.100 -0.018 0.000 0.790 55 G HN 0.068 nan 8.290 nan 0.000 0.503 56 R N -1.162 119.291 120.500 -0.077 0.000 2.803 56 R HA 0.794 5.136 4.340 0.003 0.000 0.276 56 R C -1.582 174.667 176.300 -0.085 0.000 0.978 56 R CA -0.752 55.287 56.100 -0.101 0.000 0.939 56 R CB 2.206 32.446 30.300 -0.100 0.000 1.179 56 R HN 0.320 nan 8.270 nan 0.000 0.472 57 V N 3.302 123.155 119.914 -0.102 0.000 2.459 57 V HA 0.453 4.575 4.120 0.003 0.000 0.295 57 V C -0.058 175.984 176.094 -0.087 0.000 1.029 57 V CA -0.680 61.580 62.300 -0.066 0.000 0.874 57 V CB 1.539 33.342 31.823 -0.032 0.000 0.985 57 V HN 0.717 nan 8.190 nan 0.000 0.438 58 M N 4.616 124.180 119.600 -0.061 0.000 2.465 58 M HA 0.500 4.982 4.480 0.003 0.000 0.316 58 M C -0.798 175.454 176.300 -0.079 0.000 1.121 58 M CA -0.653 54.607 55.300 -0.066 0.000 0.934 58 M CB 2.419 35.000 32.600 -0.032 0.000 1.692 58 M HN 0.446 nan 8.290 nan 0.000 0.444 59 L N 3.150 124.295 121.223 -0.129 0.000 2.410 59 L HA 0.467 4.809 4.340 0.003 0.000 0.273 59 L C -1.198 175.637 176.870 -0.058 0.000 1.152 59 L CA -0.049 54.682 54.840 -0.181 0.000 0.855 59 L CB 0.823 42.714 42.059 -0.279 0.000 1.129 59 L HN 0.500 nan 8.230 nan 0.000 0.463 60 V N 5.494 125.402 119.914 -0.009 0.000 2.841 60 V HA 0.393 4.515 4.120 0.003 0.000 0.310 60 V C -0.596 175.544 176.094 0.076 0.000 1.090 60 V CA -0.870 61.471 62.300 0.068 0.000 0.930 60 V CB 2.591 34.444 31.823 0.049 0.000 1.014 60 V HN 0.746 nan 8.190 nan 0.000 0.425 61 K N 2.684 123.106 120.400 0.036 0.000 2.274 61 K HA 0.477 4.799 4.320 0.003 0.000 0.262 61 K C -0.824 175.865 176.600 0.148 0.000 0.961 61 K CA -0.676 55.531 56.287 -0.132 0.000 0.833 61 K CB 0.946 33.233 32.500 -0.354 0.000 1.102 61 K HN 0.878 nan 8.250 nan 0.000 0.436 62 H N 5.291 124.447 119.070 0.142 0.000 3.015 62 H HA 0.072 4.630 4.556 0.003 0.000 0.268 62 H C 1.072 176.337 175.328 -0.106 0.000 1.113 62 H CA 0.288 56.330 56.048 -0.009 0.000 1.479 62 H CB 0.520 30.404 29.762 0.204 0.000 1.493 62 H HN 0.701 nan 8.280 nan 0.000 0.486 63 M N 2.657 122.020 119.600 -0.394 0.000 2.117 63 M HA -0.156 4.326 4.480 0.003 0.000 0.262 63 M C 1.642 177.834 176.300 -0.180 0.000 1.065 63 M CA 1.434 56.591 55.300 -0.238 0.000 1.114 63 M CB 0.005 32.462 32.600 -0.238 0.000 1.361 63 M HN 0.654 nan 8.290 nan 0.000 0.408 64 E N -0.090 119.943 120.200 -0.278 0.000 2.204 64 E HA -0.107 4.245 4.350 0.003 0.000 0.194 64 E C 1.989 178.623 176.600 0.058 0.000 0.989 64 E CA 1.834 58.175 56.400 -0.098 0.000 0.824 64 E CB -0.201 29.428 29.700 -0.120 0.000 0.756 64 E HN 0.626 nan 8.360 nan 0.000 0.477 65 T N -4.232 110.443 114.554 0.202 0.000 2.990 65 T HA 0.299 4.651 4.350 0.003 0.000 0.250 65 T C 1.577 176.348 174.700 0.118 0.000 1.041 65 T CA 0.647 62.856 62.100 0.181 0.000 1.010 65 T CB 0.626 69.634 68.868 0.233 0.000 1.003 65 T HN 0.173 nan 8.240 nan 0.000 0.499 66 G N 2.048 110.903 108.800 0.090 0.000 2.168 66 G HA2 -0.263 3.699 3.960 0.003 0.000 0.263 66 G HA3 -0.263 3.699 3.960 0.003 0.000 0.263 66 G C -0.068 174.856 174.900 0.039 0.000 0.977 66 G CA -0.021 45.108 45.100 0.049 0.000 0.659 66 G HN 0.601 nan 8.290 nan 0.000 0.533 67 N N 1.042 119.780 118.700 0.064 0.000 2.520 67 N HA 0.284 5.026 4.740 0.003 0.000 0.273 67 N C 0.042 175.402 175.510 -0.250 0.000 1.155 67 N CA 0.129 53.145 53.050 -0.058 0.000 0.967 67 N CB 0.293 38.721 38.487 -0.098 0.000 1.092 67 N HN 0.380 nan 8.380 nan 0.000 0.457 68 H N 1.984 120.901 119.070 -0.255 0.000 2.502 68 H HA 0.287 4.845 4.556 0.003 0.000 0.327 68 H C -0.563 174.503 175.328 -0.437 0.000 1.099 68 H CA 0.159 56.081 56.048 -0.212 0.000 1.323 68 H CB 0.841 30.556 29.762 -0.079 0.000 1.450 68 H HN 0.461 nan 8.280 nan 0.000 0.502 69 Y N -0.492 119.924 120.300 0.193 0.000 2.609 69 Y HA 0.447 4.999 4.550 0.004 0.000 0.342 69 Y C -0.213 175.723 175.900 0.060 0.000 1.058 69 Y CA -1.076 57.133 58.100 0.181 0.000 1.055 69 Y CB 1.584 40.163 38.460 0.199 0.000 1.292 69 Y HN 0.666 nan 8.280 nan 0.000 0.476 70 A N 2.637 125.635 122.820 0.297 0.000 2.260 70 A HA 0.665 4.987 4.320 0.003 0.000 0.314 70 A C -0.807 176.842 177.584 0.108 0.000 1.257 70 A CA -0.606 51.525 52.037 0.157 0.000 0.871 70 A CB 0.333 19.469 19.000 0.227 0.000 1.166 70 A HN 0.786 nan 8.150 nan 0.000 0.522 71 M N 3.606 123.220 119.600 0.024 0.000 2.101 71 M HA 0.339 4.821 4.480 0.003 0.000 0.340 71 M C -0.337 175.957 176.300 -0.010 0.000 1.057 71 M CA -0.407 54.879 55.300 -0.024 0.000 0.984 71 M CB 0.716 33.259 32.600 -0.095 0.000 1.560 71 M HN 0.683 nan 8.290 nan 0.000 0.435 72 K N 5.748 126.145 120.400 -0.005 0.000 2.312 72 K HA 0.456 4.778 4.320 0.003 0.000 0.287 72 K C -1.451 175.103 176.600 -0.077 0.000 1.062 72 K CA -0.209 56.065 56.287 -0.022 0.000 0.934 72 K CB 0.559 33.064 32.500 0.009 0.000 1.027 72 K HN 0.720 nan 8.250 nan 0.000 0.478 73 I N 5.568 126.070 120.570 -0.113 0.000 2.378 73 I HA 0.258 4.430 4.170 0.003 0.000 0.291 73 I C -0.900 175.063 176.117 -0.255 0.000 0.992 73 I CA -0.979 60.172 61.300 -0.248 0.000 1.154 73 I CB 1.392 39.298 38.000 -0.156 0.000 1.315 73 I HN 0.325 nan 8.210 nan 0.000 0.448 74 L N 5.201 126.194 121.223 -0.382 0.000 2.356 74 L HA 0.387 4.729 4.340 0.003 0.000 0.277 74 L C -0.285 176.361 176.870 -0.373 0.000 0.996 74 L CA -0.395 54.261 54.840 -0.307 0.000 0.822 74 L CB 1.570 43.437 42.059 -0.320 0.000 1.256 74 L HN 0.570 nan 8.230 nan 0.000 0.413 75 D N 3.160 123.415 120.400 -0.240 0.000 2.336 75 D HA 0.069 4.711 4.640 0.003 0.000 0.249 75 D C 0.985 177.156 176.300 -0.216 0.000 1.213 75 D CA -0.049 53.823 54.000 -0.212 0.000 0.870 75 D CB 1.291 42.024 40.800 -0.112 0.000 1.076 75 D HN 0.467 nan 8.370 nan 0.000 0.483 76 K N 2.555 122.781 120.400 -0.290 0.000 2.103 76 K HA -0.200 4.122 4.320 0.003 0.000 0.207 76 K C 1.845 178.434 176.600 -0.018 0.000 1.048 76 K CA 1.268 57.388 56.287 -0.280 0.000 0.930 76 K CB 0.198 32.526 32.500 -0.285 0.000 0.716 76 K HN 0.565 nan 8.250 nan 0.000 0.444 77 Q N 0.605 120.393 119.800 -0.020 0.000 2.123 77 Q HA -0.108 4.234 4.340 0.003 0.000 0.199 77 Q C 1.914 177.934 176.000 0.033 0.000 0.966 77 Q CA 1.179 56.998 55.803 0.025 0.000 0.845 77 Q CB 0.006 28.750 28.738 0.010 0.000 0.907 77 Q HN 0.243 nan 8.270 nan 0.000 0.439 78 K N 0.139 120.548 120.400 0.015 0.000 2.097 78 K HA -0.093 4.229 4.320 0.003 0.000 0.205 78 K C 2.067 178.709 176.600 0.071 0.000 1.050 78 K CA 1.006 57.318 56.287 0.042 0.000 0.938 78 K CB 0.017 32.538 32.500 0.035 0.000 0.718 78 K HN -0.001 nan 8.250 nan 0.000 0.442 79 V N 0.871 120.816 119.914 0.051 0.000 2.343 79 V HA -0.239 3.883 4.120 0.003 0.000 0.247 79 V C 2.209 178.362 176.094 0.099 0.000 1.051 79 V CA 1.538 63.880 62.300 0.070 0.000 1.036 79 V CB -0.341 31.525 31.823 0.072 0.000 0.654 79 V HN 0.085 nan 8.190 nan 0.000 0.451 80 V N -0.451 119.535 119.914 0.120 0.000 2.270 80 V HA -0.280 3.842 4.120 0.003 0.000 0.245 80 V C 2.443 178.563 176.094 0.043 0.000 1.043 80 V CA 2.190 64.532 62.300 0.069 0.000 1.014 80 V CB -0.699 31.162 31.823 0.063 0.000 0.645 80 V HN 0.491 nan 8.190 nan 0.000 0.447 81 K N -0.176 120.255 120.400 0.052 0.000 2.059 81 K HA -0.188 4.134 4.320 0.003 0.000 0.212 81 K C 1.832 178.471 176.600 0.064 0.000 1.050 81 K CA 1.736 58.053 56.287 0.050 0.000 0.927 81 K CB -0.276 32.256 32.500 0.053 0.000 0.714 81 K HN 0.380 nan 8.250 nan 0.000 0.447 82 L N 0.464 121.742 121.223 0.091 0.000 2.627 82 L HA 0.024 4.366 4.340 0.003 0.000 0.233 82 L C 0.088 177.012 176.870 0.090 0.000 1.144 82 L CA 0.228 55.145 54.840 0.128 0.000 0.892 82 L CB -0.076 42.123 42.059 0.234 0.000 1.039 82 L HN 0.196 nan 8.230 nan 0.000 0.442 83 K N 0.146 120.571 120.400 0.041 0.000 3.117 83 K HA -0.194 4.128 4.320 0.003 0.000 0.269 83 K C 0.406 176.982 176.600 -0.041 0.000 1.098 83 K CA 0.264 56.550 56.287 -0.001 0.000 0.785 83 K CB -0.908 31.598 32.500 0.009 0.000 1.242 83 K HN 0.213 nan 8.250 nan 0.000 0.491 84 Q N -0.465 119.304 119.800 -0.051 0.000 2.189 84 Q HA 0.262 4.604 4.340 0.003 0.000 0.221 84 Q C 1.317 177.287 176.000 -0.050 0.000 0.848 84 Q CA 0.038 55.782 55.803 -0.099 0.000 1.007 84 Q CB 0.289 28.850 28.738 -0.296 0.000 1.116 84 Q HN 0.492 nan 8.270 nan 0.000 0.481 85 I N 0.146 120.685 120.570 -0.051 0.000 2.142 85 I HA -0.305 3.867 4.170 0.003 0.000 0.240 85 I C 2.249 178.357 176.117 -0.014 0.000 1.078 85 I CA 1.377 62.653 61.300 -0.040 0.000 1.343 85 I CB 0.068 37.925 38.000 -0.238 0.000 1.046 85 I HN 0.189 nan 8.210 nan 0.000 0.405 86 E N 0.554 120.698 120.200 -0.093 0.000 2.072 86 E HA -0.223 4.129 4.350 0.003 0.000 0.191 86 E C 2.065 178.692 176.600 0.044 0.000 0.985 86 E CA 1.650 58.013 56.400 -0.061 0.000 0.801 86 E CB -0.177 29.446 29.700 -0.129 0.000 0.750 86 E HN 0.543 nan 8.360 nan 0.000 0.452 87 H N -1.483 117.623 119.070 0.061 0.000 2.387 87 H HA -0.048 4.510 4.556 0.003 0.000 0.299 87 H C 1.876 177.247 175.328 0.073 0.000 1.090 87 H CA 1.467 57.562 56.048 0.079 0.000 1.332 87 H CB 0.140 29.940 29.762 0.064 0.000 1.386 87 H HN 0.135 nan 8.280 nan 0.000 0.516 88 T N 0.845 115.509 114.554 0.183 0.000 2.777 88 T HA -0.088 4.264 4.350 0.003 0.000 0.266 88 T C 2.107 176.976 174.700 0.280 0.000 1.040 88 T CA 0.808 63.023 62.100 0.191 0.000 1.141 88 T CB -0.154 68.822 68.868 0.181 0.000 0.868 88 T HN 0.211 nan 8.240 nan 0.000 0.444 89 L N 1.083 122.469 121.223 0.272 0.000 2.083 89 L HA -0.101 4.241 4.340 0.003 0.000 0.209 89 L C 2.580 179.546 176.870 0.160 0.000 1.083 89 L CA 0.858 55.836 54.840 0.231 0.000 0.752 89 L CB -0.697 41.451 42.059 0.148 0.000 0.899 89 L HN 0.182 nan 8.230 nan 0.000 0.433 90 N N 0.317 119.133 118.700 0.193 0.000 2.043 90 N HA -0.252 4.491 4.740 0.003 0.000 0.193 90 N C 1.757 177.420 175.510 0.255 0.000 1.037 90 N CA 1.618 54.815 53.050 0.246 0.000 0.851 90 N CB -0.262 38.401 38.487 0.293 0.000 1.027 90 N HN 0.413 nan 8.380 nan 0.000 0.422 91 E N 0.849 121.191 120.200 0.237 0.000 2.038 91 E HA -0.220 4.132 4.350 0.003 0.000 0.195 91 E C 1.908 178.606 176.600 0.164 0.000 1.000 91 E CA 1.268 57.813 56.400 0.242 0.000 0.803 91 E CB 0.030 29.852 29.700 0.204 0.000 0.750 91 E HN 0.143 nan 8.360 nan 0.000 0.448 92 K N 0.886 121.341 120.400 0.092 0.000 2.062 92 K HA -0.168 4.154 4.320 0.003 0.000 0.205 92 K C 2.354 178.908 176.600 -0.077 0.000 1.051 92 K CA 1.189 57.426 56.287 -0.083 0.000 0.941 92 K CB -0.254 31.997 32.500 -0.415 0.000 0.719 92 K HN 0.055 nan 8.250 nan 0.000 0.440 93 R N 0.516 121.000 120.500 -0.027 0.000 2.091 93 R HA -0.085 4.257 4.340 0.003 0.000 0.238 93 R C 2.413 178.805 176.300 0.153 0.000 1.136 93 R CA 1.525 57.611 56.100 -0.024 0.000 0.959 93 R CB -0.191 30.046 30.300 -0.106 0.000 0.856 93 R HN 0.223 nan 8.270 nan 0.000 0.437 94 I N 0.287 121.027 120.570 0.284 0.000 2.193 94 I HA -0.269 3.903 4.170 0.003 0.000 0.240 94 I C 2.291 178.536 176.117 0.214 0.000 1.084 94 I CA 0.901 62.447 61.300 0.411 0.000 1.365 94 I CB -0.165 38.110 38.000 0.459 0.000 1.064 94 I HN 0.237 nan 8.210 nan 0.000 0.410 95 L N 0.669 121.911 121.223 0.032 0.000 2.079 95 L HA -0.263 4.080 4.340 0.003 0.000 0.210 95 L C 2.649 179.497 176.870 -0.037 0.000 1.081 95 L CA 1.678 56.443 54.840 -0.125 0.000 0.752 95 L CB -0.433 41.535 42.059 -0.153 0.000 0.896 95 L HN 0.442 nan 8.230 nan 0.000 0.433 96 Q N -0.828 118.964 119.800 -0.013 0.000 2.369 96 Q HA -0.052 4.291 4.340 0.003 0.000 0.206 96 Q C 1.666 177.687 176.000 0.035 0.000 0.963 96 Q CA 1.363 57.154 55.803 -0.019 0.000 0.894 96 Q CB -0.287 28.414 28.738 -0.062 0.000 0.965 96 Q HN 0.339 nan 8.270 nan 0.000 0.475 97 A N 0.691 123.580 122.820 0.116 0.000 2.115 97 A HA 0.331 4.653 4.320 0.003 0.000 0.211 97 A C 0.882 178.687 177.584 0.367 0.000 1.169 97 A CA 0.309 52.452 52.037 0.176 0.000 0.787 97 A CB 0.029 19.070 19.000 0.068 0.000 0.858 97 A HN 0.324 nan 8.150 nan 0.000 0.474 98 V N -1.275 118.848 119.914 0.349 0.000 2.863 98 V HA 0.559 4.681 4.120 0.003 0.000 0.307 98 V C -0.391 175.856 176.094 0.256 0.000 1.061 98 V CA -0.942 61.596 62.300 0.397 0.000 1.024 98 V CB 1.500 33.544 31.823 0.369 0.000 1.049 98 V HN 0.397 nan 8.190 nan 0.000 0.471 99 N N 1.381 120.246 118.700 0.275 0.000 2.578 99 N HA 0.464 5.206 4.740 0.003 0.000 0.282 99 N C -2.350 173.190 175.510 0.050 0.000 1.119 99 N CA -0.223 52.904 53.050 0.128 0.000 0.948 99 N CB 2.265 40.824 38.487 0.119 0.000 1.546 99 N HN 0.775 nan 8.380 nan 0.000 0.525 100 F N 4.058 123.862 119.950 -0.244 0.000 2.690 100 F HA 0.412 4.940 4.527 0.002 0.000 0.311 100 F C -2.078 173.507 175.800 -0.359 0.000 1.111 100 F CA -1.276 56.496 58.000 -0.380 0.000 1.003 100 F CB 1.750 40.374 39.000 -0.627 0.000 1.283 100 F HN 0.272 nan 8.300 nan 0.000 0.442 101 P HA -0.067 nan 4.420 nan 0.000 0.220 101 P C 0.606 177.462 177.300 -0.740 0.000 1.148 101 P CA 1.495 63.963 63.100 -1.054 0.000 0.803 101 P CB 0.013 30.667 31.700 -1.743 0.000 0.782 102 F N -1.732 118.158 119.950 -0.100 0.000 2.639 102 F HA 0.273 4.803 4.527 0.005 0.000 0.300 102 F C 0.805 176.693 175.800 0.147 0.000 1.109 102 F CA -0.537 57.498 58.000 0.057 0.000 1.335 102 F CB -0.658 38.404 39.000 0.103 0.000 1.014 102 F HN -0.224 nan 8.300 nan 0.000 0.537 103 L N 1.203 122.569 121.223 0.239 0.000 2.317 103 L HA 0.500 4.842 4.340 0.003 0.000 0.281 103 L C 0.114 177.068 176.870 0.140 0.000 1.024 103 L CA -1.452 53.530 54.840 0.236 0.000 0.810 103 L CB 1.739 43.944 42.059 0.243 0.000 1.240 103 L HN -0.126 nan 8.230 nan 0.000 0.427 104 V N 0.210 120.219 119.914 0.158 0.000 2.763 104 V HA 0.130 4.252 4.120 0.003 0.000 0.306 104 V C 0.216 176.343 176.094 0.055 0.000 1.059 104 V CA -0.558 61.811 62.300 0.115 0.000 1.138 104 V CB 0.146 32.058 31.823 0.148 0.000 0.940 104 V HN 0.701 nan 8.190 nan 0.000 0.489 105 K N 3.155 123.585 120.400 0.050 0.000 2.258 105 K HA 0.439 4.761 4.320 0.003 0.000 0.284 105 K C -0.550 176.058 176.600 0.012 0.000 1.051 105 K CA -0.718 55.580 56.287 0.017 0.000 0.923 105 K CB 1.219 33.729 32.500 0.017 0.000 1.046 105 K HN 0.736 nan 8.250 nan 0.000 0.474 106 L N 4.746 125.952 121.223 -0.028 0.000 2.369 106 L HA 0.031 4.373 4.340 0.003 0.000 0.279 106 L C 0.911 177.711 176.870 -0.116 0.000 1.108 106 L CA 0.765 55.578 54.840 -0.046 0.000 0.852 106 L CB 0.478 42.504 42.059 -0.056 0.000 1.169 106 L HN 0.693 nan 8.230 nan 0.000 0.452 107 E N 4.669 124.757 120.200 -0.187 0.000 2.099 107 E HA 0.119 4.471 4.350 0.003 0.000 0.191 107 E C -0.434 175.708 176.600 -0.763 0.000 0.962 107 E CA 0.922 57.005 56.400 -0.527 0.000 0.826 107 E CB 0.217 29.500 29.700 -0.695 0.000 0.788 107 E HN 0.508 nan 8.360 nan 0.000 0.461 108 F N -0.189 119.742 119.950 -0.032 0.000 2.626 108 F HA 0.343 4.871 4.527 0.003 0.000 0.311 108 F C -0.193 175.669 175.800 0.103 0.000 1.088 108 F CA -1.065 56.983 58.000 0.079 0.000 0.949 108 F CB 2.070 41.189 39.000 0.198 0.000 1.322 108 F HN -0.255 nan 8.300 nan 0.000 0.461 109 S N 1.491 117.423 115.700 0.387 0.000 2.541 109 S HA 0.923 5.395 4.470 0.003 0.000 0.271 109 S C -1.343 173.524 174.600 0.446 0.000 1.133 109 S CA -0.678 57.667 58.200 0.242 0.000 0.876 109 S CB 2.108 65.301 63.200 -0.011 0.000 1.105 109 S HN 0.974 nan 8.310 nan 0.000 0.470 110 F N -0.948 119.207 119.950 0.342 0.000 2.926 110 F HA 0.833 5.362 4.527 0.003 0.000 0.321 110 F C -1.593 174.444 175.800 0.395 0.000 1.168 110 F CA -1.151 57.039 58.000 0.318 0.000 0.890 110 F CB 0.950 40.064 39.000 0.190 0.000 1.357 110 F HN 0.895 nan 8.300 nan 0.000 0.468 111 K N -0.180 120.498 120.400 0.463 0.000 2.533 111 K HA 0.726 5.048 4.320 0.003 0.000 0.272 111 K C -2.256 174.518 176.600 0.290 0.000 0.985 111 K CA -0.765 55.666 56.287 0.240 0.000 0.876 111 K CB 2.936 35.447 32.500 0.018 0.000 1.452 111 K HN 0.784 nan 8.250 nan 0.000 0.439 112 D N -0.551 119.970 120.400 0.203 0.000 2.801 112 D HA 0.168 4.810 4.640 0.003 0.000 0.277 112 D C 0.299 176.637 176.300 0.062 0.000 1.125 112 D CA -0.706 53.386 54.000 0.154 0.000 1.102 112 D CB 0.111 41.019 40.800 0.180 0.000 1.400 112 D HN 0.664 nan 8.370 nan 0.000 0.601 113 N N -0.989 117.748 118.700 0.062 0.000 2.091 113 N HA -0.161 4.581 4.740 0.003 0.000 0.193 113 N C 1.073 176.580 175.510 -0.004 0.000 1.021 113 N CA 1.665 54.735 53.050 0.034 0.000 0.862 113 N CB -0.024 38.487 38.487 0.039 0.000 1.018 113 N HN 0.235 nan 8.380 nan 0.000 0.429 114 S N -0.880 114.806 115.700 -0.024 0.000 2.539 114 S HA 0.187 4.659 4.470 0.003 0.000 0.226 114 S C 0.053 174.539 174.600 -0.189 0.000 1.054 114 S CA -0.235 57.920 58.200 -0.074 0.000 0.910 114 S CB 0.457 63.630 63.200 -0.046 0.000 0.818 114 S HN 0.245 nan 8.310 nan 0.000 0.490 115 N N 0.688 119.233 118.700 -0.259 0.000 2.380 115 N HA 0.558 5.300 4.740 0.003 0.000 0.290 115 N C -1.401 173.666 175.510 -0.739 0.000 1.236 115 N CA -0.442 52.277 53.050 -0.551 0.000 0.780 115 N CB 1.483 39.518 38.487 -0.753 0.000 1.438 115 N HN 0.059 nan 8.380 nan 0.000 0.491 116 L N 1.145 121.795 121.223 -0.955 0.000 2.334 116 L HA 0.539 4.881 4.340 0.003 0.000 0.276 116 L C -1.159 175.136 176.870 -0.959 0.000 1.014 116 L CA -0.790 53.443 54.840 -1.012 0.000 0.815 116 L CB 0.926 42.198 42.059 -1.312 0.000 1.268 116 L HN 0.427 nan 8.230 nan 0.000 0.428 117 Y N 2.269 122.284 120.300 -0.475 0.000 2.391 117 Y HA 0.599 5.151 4.550 0.003 0.000 0.341 117 Y C -0.236 175.479 175.900 -0.308 0.000 0.965 117 Y CA -0.690 57.091 58.100 -0.532 0.000 1.067 117 Y CB 2.160 39.922 38.460 -1.164 0.000 1.199 117 Y HN 0.401 nan 8.280 nan 0.000 0.450 118 M N 4.093 123.670 119.600 -0.038 0.000 2.085 118 M HA 0.456 4.938 4.480 0.003 0.000 0.309 118 M C -1.437 174.859 176.300 -0.006 0.000 0.947 118 M CA -0.769 54.540 55.300 0.015 0.000 0.918 118 M CB 1.711 34.352 32.600 0.068 0.000 1.504 118 M HN 0.321 nan 8.290 nan 0.000 0.420 119 V N 5.297 125.216 119.914 0.009 0.000 2.350 119 V HA 0.504 4.626 4.120 0.003 0.000 0.276 119 V C -0.049 176.066 176.094 0.035 0.000 1.028 119 V CA -0.131 62.164 62.300 -0.008 0.000 0.860 119 V CB 1.118 32.917 31.823 -0.040 0.000 0.990 119 V HN 0.888 nan 8.190 nan 0.000 0.453 120 M N 2.282 121.951 119.600 0.114 0.000 2.716 120 M HA 0.498 4.980 4.480 0.003 0.000 0.307 120 M C 0.030 176.530 176.300 0.335 0.000 1.223 120 M CA -0.747 54.651 55.300 0.164 0.000 0.871 120 M CB 1.813 34.500 32.600 0.145 0.000 1.739 120 M HN 0.439 nan 8.290 nan 0.000 0.475 121 E N 1.183 121.563 120.200 0.300 0.000 2.765 121 E HA -0.147 4.205 4.350 0.003 0.000 0.256 121 E C -1.522 175.279 176.600 0.334 0.000 0.935 121 E CA 0.620 57.206 56.400 0.311 0.000 0.954 121 E CB 0.399 30.210 29.700 0.186 0.000 0.908 121 E HN 0.338 nan 8.360 nan 0.000 0.500 122 Y N 2.467 122.873 120.300 0.177 0.000 2.316 122 Y HA 0.361 4.913 4.550 0.003 0.000 0.331 122 Y C -0.466 175.516 175.900 0.136 0.000 1.083 122 Y CA -1.229 56.963 58.100 0.153 0.000 1.206 122 Y CB 0.942 39.483 38.460 0.134 0.000 1.195 122 Y HN 0.420 nan 8.280 nan 0.000 0.497 123 A N 9.209 131.908 122.820 -0.201 0.000 2.316 123 A HA 0.468 4.790 4.320 0.003 0.000 0.324 123 A C -2.201 175.074 177.584 -0.515 0.000 1.375 123 A CA -1.603 50.267 52.037 -0.278 0.000 0.882 123 A CB 0.419 19.405 19.000 -0.024 0.000 1.152 123 A HN 0.657 nan 8.150 nan 0.000 0.512 124 P HA -0.026 nan 4.420 nan 0.000 0.233 124 P C 1.432 178.652 177.300 -0.134 0.000 1.167 124 P CA 1.318 64.153 63.100 -0.443 0.000 0.770 124 P CB 0.187 31.693 31.700 -0.323 0.000 0.837 125 G N -0.532 108.148 108.800 -0.199 0.000 2.679 125 G HA2 0.248 4.210 3.960 0.003 0.000 0.212 125 G HA3 0.248 4.210 3.960 0.003 0.000 0.212 125 G C 0.835 175.720 174.900 -0.024 0.000 1.137 125 G CA 0.468 45.504 45.100 -0.106 0.000 0.787 125 G HN 0.602 nan 8.290 nan 0.000 0.534 126 G N -0.368 108.240 108.800 -0.320 0.000 2.796 126 G HA2 -0.166 3.796 3.960 0.003 0.000 0.571 126 G HA3 -0.166 3.796 3.960 0.003 0.000 0.571 126 G C -0.410 174.385 174.900 -0.174 0.000 1.370 126 G CA -0.437 44.240 45.100 -0.706 0.000 0.856 126 G HN 0.464 nan 8.290 nan 0.000 0.538 127 E N -0.016 120.103 120.200 -0.135 0.000 2.360 127 E HA 0.286 4.638 4.350 0.003 0.000 0.269 127 E C 1.714 178.393 176.600 0.132 0.000 1.022 127 E CA -0.037 56.407 56.400 0.074 0.000 0.887 127 E CB 1.039 30.830 29.700 0.153 0.000 0.990 127 E HN 0.565 nan 8.360 nan 0.000 0.426 128 M N 3.627 123.332 119.600 0.175 0.000 2.108 128 M HA -0.238 4.244 4.480 0.003 0.000 0.257 128 M C 1.783 178.205 176.300 0.202 0.000 1.071 128 M CA 1.696 57.126 55.300 0.216 0.000 1.093 128 M CB -0.155 32.501 32.600 0.094 0.000 1.345 128 M HN 0.726 nan 8.290 nan 0.000 0.403 129 F N 0.783 120.758 119.950 0.040 0.000 2.085 129 F HA -0.325 4.204 4.527 0.003 0.000 0.299 129 F C 2.213 177.990 175.800 -0.039 0.000 1.096 129 F CA 2.444 60.449 58.000 0.008 0.000 1.227 129 F CB -0.679 38.333 39.000 0.020 0.000 0.983 129 F HN 0.196 nan 8.300 nan 0.000 0.482 130 S N -0.526 115.161 115.700 -0.022 0.000 2.356 130 S HA -0.229 4.243 4.470 0.003 0.000 0.223 130 S C 1.838 176.252 174.600 -0.310 0.000 1.032 130 S CA 1.419 59.490 58.200 -0.216 0.000 1.005 130 S CB -0.693 62.331 63.200 -0.295 0.000 0.867 130 S HN 0.553 nan 8.310 nan 0.000 0.449 131 H N 0.427 119.500 119.070 0.005 0.000 2.389 131 H HA 0.067 4.625 4.556 0.003 0.000 0.299 131 H C 2.239 177.530 175.328 -0.060 0.000 1.081 131 H CA 1.034 57.085 56.048 0.006 0.000 1.345 131 H CB -0.701 29.097 29.762 0.060 0.000 1.393 131 H HN 0.228 nan 8.280 nan 0.000 0.520 132 L N 1.450 122.640 121.223 -0.056 0.000 1.994 132 L HA -0.146 4.196 4.340 0.003 0.000 0.208 132 L C 2.431 179.072 176.870 -0.382 0.000 1.071 132 L CA 1.567 56.160 54.840 -0.412 0.000 0.745 132 L CB -0.301 41.451 42.059 -0.511 0.000 0.892 132 L HN -0.020 nan 8.230 nan 0.000 0.431 133 R N -0.494 119.749 120.500 -0.428 0.000 2.092 133 R HA -0.141 4.201 4.340 0.003 0.000 0.231 133 R C 2.378 178.546 176.300 -0.219 0.000 1.119 133 R CA 1.477 57.354 56.100 -0.371 0.000 0.970 133 R CB -0.655 29.332 30.300 -0.522 0.000 0.864 133 R HN 0.478 nan 8.270 nan 0.000 0.440 134 R N 0.795 121.191 120.500 -0.173 0.000 2.062 134 R HA -0.015 4.327 4.340 0.003 0.000 0.229 134 R C 2.193 178.451 176.300 -0.069 0.000 1.128 134 R CA 1.196 57.242 56.100 -0.091 0.000 0.960 134 R CB -0.169 30.104 30.300 -0.044 0.000 0.855 134 R HN 0.099 nan 8.270 nan 0.000 0.432 135 I N -0.391 120.137 120.570 -0.070 0.000 2.617 135 I HA 0.020 4.192 4.170 0.003 0.000 0.256 135 I C 1.709 177.775 176.117 -0.084 0.000 1.167 135 I CA 1.165 62.434 61.300 -0.050 0.000 1.469 135 I CB 0.226 38.223 38.000 -0.006 0.000 1.098 135 I HN 0.680 nan 8.210 nan 0.000 0.436 136 G N 1.317 110.031 108.800 -0.144 0.000 2.850 136 G HA2 -0.239 3.723 3.960 0.003 0.000 0.207 136 G HA3 -0.239 3.723 3.960 0.003 0.000 0.207 136 G C 0.414 175.194 174.900 -0.199 0.000 1.302 136 G CA 0.038 45.054 45.100 -0.139 0.000 0.832 136 G HN 0.470 nan 8.290 nan 0.000 0.543 137 R N -1.146 119.227 120.500 -0.212 0.000 2.690 137 R HA 0.688 5.030 4.340 0.003 0.000 0.269 137 R C -1.373 174.836 176.300 -0.152 0.000 1.037 137 R CA -1.036 54.898 56.100 -0.276 0.000 0.877 137 R CB 0.254 30.473 30.300 -0.136 0.000 1.255 137 R HN 0.230 nan 8.270 nan 0.000 0.467 138 F N 1.023 120.898 119.950 -0.124 0.000 2.397 138 F HA 0.482 5.011 4.527 0.003 0.000 0.331 138 F C 1.040 176.796 175.800 -0.074 0.000 1.090 138 F CA -1.173 56.708 58.000 -0.198 0.000 1.065 138 F CB 1.791 40.559 39.000 -0.387 0.000 1.184 138 F HN 0.746 nan 8.300 nan 0.000 0.499 139 S N 1.009 116.814 115.700 0.175 0.000 2.576 139 S HA 0.048 4.521 4.470 0.003 0.000 0.272 139 S C 0.969 175.643 174.600 0.122 0.000 1.352 139 S CA -0.419 57.849 58.200 0.113 0.000 1.021 139 S CB 0.543 63.787 63.200 0.074 0.000 0.887 139 S HN 0.701 nan 8.310 nan 0.000 0.542 140 E N 1.466 121.727 120.200 0.102 0.000 2.058 140 E HA -0.103 4.249 4.350 0.003 0.000 0.194 140 E C -0.735 175.875 176.600 0.017 0.000 0.997 140 E CA 1.395 57.881 56.400 0.144 0.000 0.801 140 E CB -1.333 28.481 29.700 0.189 0.000 0.746 140 E HN 0.614 nan 8.360 nan 0.000 0.450 141 P HA -0.190 nan 4.420 nan 0.000 0.215 141 P C 1.154 178.384 177.300 -0.116 0.000 1.153 141 P CA 1.416 64.418 63.100 -0.163 0.000 0.853 141 P CB -0.124 31.482 31.700 -0.156 0.000 0.788 142 H N -0.450 118.497 119.070 -0.205 0.000 2.293 142 H HA -0.091 4.467 4.556 0.003 0.000 0.300 142 H C 1.927 177.071 175.328 -0.308 0.000 1.082 142 H CA 1.218 57.062 56.048 -0.340 0.000 1.308 142 H CB -0.212 29.353 29.762 -0.329 0.000 1.375 142 H HN -0.018 nan 8.280 nan 0.000 0.495 143 A N 1.335 124.209 122.820 0.090 0.000 1.892 143 A HA -0.250 4.072 4.320 0.003 0.000 0.218 143 A C 2.396 180.142 177.584 0.269 0.000 1.188 143 A CA 1.809 54.000 52.037 0.256 0.000 0.631 143 A CB -0.793 18.404 19.000 0.329 0.000 0.822 143 A HN 0.513 nan 8.150 nan 0.000 0.447 144 R N -1.675 118.888 120.500 0.106 0.000 2.091 144 R HA -0.180 4.162 4.340 0.003 0.000 0.238 144 R C 1.992 178.282 176.300 -0.017 0.000 1.136 144 R CA 1.890 57.906 56.100 -0.140 0.000 0.959 144 R CB -0.478 29.341 30.300 -0.801 0.000 0.856 144 R HN 0.530 nan 8.270 nan 0.000 0.437 145 F N 0.514 120.314 119.950 -0.250 0.000 2.126 145 F HA -0.253 4.276 4.527 0.004 0.000 0.299 145 F C 1.416 177.104 175.800 -0.186 0.000 1.096 145 F CA 1.505 59.315 58.000 -0.317 0.000 1.255 145 F CB -0.378 38.323 39.000 -0.499 0.000 0.997 145 F HN 0.015 nan 8.300 nan 0.000 0.479 146 Y N 0.316 120.573 120.300 -0.072 0.000 2.220 146 Y HA 0.074 4.626 4.550 0.003 0.000 0.291 146 Y C 2.644 178.493 175.900 -0.085 0.000 1.129 146 Y CA 0.557 58.559 58.100 -0.162 0.000 1.161 146 Y CB -1.619 36.865 38.460 0.039 0.000 0.997 146 Y HN 0.152 nan 8.280 nan 0.000 0.522 147 A N 0.321 123.308 122.820 0.278 0.000 1.908 147 A HA -0.149 4.173 4.320 0.003 0.000 0.218 147 A C 2.516 180.286 177.584 0.311 0.000 1.181 147 A CA 2.076 54.331 52.037 0.365 0.000 0.627 147 A CB -1.252 18.126 19.000 0.630 0.000 0.818 147 A HN 0.380 nan 8.150 nan 0.000 0.445 148 A N -0.720 122.247 122.820 0.244 0.000 1.940 148 A HA -0.254 4.068 4.320 0.003 0.000 0.219 148 A C 2.101 179.736 177.584 0.084 0.000 1.176 148 A CA 1.797 53.897 52.037 0.105 0.000 0.631 148 A CB -0.604 18.200 19.000 -0.326 0.000 0.814 148 A HN 0.682 nan 8.150 nan 0.000 0.446 149 Q N -0.755 118.923 119.800 -0.203 0.000 2.124 149 Q HA -0.123 4.219 4.340 0.003 0.000 0.202 149 Q C 1.940 177.846 176.000 -0.158 0.000 0.977 149 Q CA 1.238 56.778 55.803 -0.438 0.000 0.850 149 Q CB -0.239 27.963 28.738 -0.893 0.000 0.901 149 Q HN 0.625 nan 8.270 nan 0.000 0.429 150 I N -0.046 120.442 120.570 -0.137 0.000 2.202 150 I HA -0.194 3.978 4.170 0.003 0.000 0.242 150 I C 2.329 178.281 176.117 -0.276 0.000 1.091 150 I CA 0.925 62.041 61.300 -0.307 0.000 1.368 150 I CB -1.238 36.569 38.000 -0.322 0.000 1.058 150 I HN 0.048 nan 8.210 nan 0.000 0.410 151 V N 1.474 121.418 119.914 0.049 0.000 2.250 151 V HA -0.304 3.818 4.120 0.003 0.000 0.250 151 V C 2.656 178.874 176.094 0.206 0.000 1.060 151 V CA 1.916 64.359 62.300 0.238 0.000 1.030 151 V CB -0.716 31.224 31.823 0.195 0.000 0.643 151 V HN 0.337 nan 8.190 nan 0.000 0.445 152 L N -0.761 120.610 121.223 0.247 0.000 2.093 152 L HA -0.139 4.203 4.340 0.003 0.000 0.208 152 L C 2.612 179.642 176.870 0.267 0.000 1.085 152 L CA 1.803 56.846 54.840 0.338 0.000 0.755 152 L CB -0.947 41.474 42.059 0.603 0.000 0.904 152 L HN 0.345 nan 8.230 nan 0.000 0.435 153 T N -0.277 114.422 114.554 0.241 0.000 2.708 153 T HA -0.131 4.221 4.350 0.003 0.000 0.266 153 T C 1.683 176.397 174.700 0.022 0.000 1.037 153 T CA 1.240 63.381 62.100 0.067 0.000 1.146 153 T CB -0.212 68.728 68.868 0.121 0.000 0.865 153 T HN 0.068 nan 8.240 nan 0.000 0.435 154 F N 1.546 121.368 119.950 -0.213 0.000 2.234 154 F HA 0.051 4.579 4.527 0.003 0.000 0.299 154 F C 2.438 177.974 175.800 -0.441 0.000 1.087 154 F CA 0.321 57.980 58.000 -0.568 0.000 1.340 154 F CB -1.013 37.425 39.000 -0.937 0.000 1.031 154 F HN 0.311 nan 8.300 nan 0.000 0.500 155 E N -0.560 119.718 120.200 0.129 0.000 2.058 155 E HA -0.302 4.050 4.350 0.003 0.000 0.194 155 E C 2.297 178.923 176.600 0.043 0.000 0.997 155 E CA 1.439 57.927 56.400 0.147 0.000 0.801 155 E CB -0.511 29.274 29.700 0.142 0.000 0.746 155 E HN 0.418 nan 8.360 nan 0.000 0.450 156 Y N 1.067 121.254 120.300 -0.188 0.000 2.114 156 Y HA -0.193 4.359 4.550 0.002 0.000 0.284 156 Y C 1.935 177.692 175.900 -0.238 0.000 1.143 156 Y CA 1.795 59.718 58.100 -0.295 0.000 1.135 156 Y CB -0.305 37.657 38.460 -0.830 0.000 0.980 156 Y HN 0.028 nan 8.280 nan 0.000 0.499 157 L N -0.743 120.325 121.223 -0.258 0.000 2.017 157 L HA -0.276 4.066 4.340 0.003 0.000 0.208 157 L C 2.497 179.246 176.870 -0.203 0.000 1.073 157 L CA 1.561 56.239 54.840 -0.270 0.000 0.745 157 L CB -0.863 41.173 42.059 -0.038 0.000 0.894 157 L HN 0.301 nan 8.230 nan 0.000 0.432 158 H N -0.458 118.493 119.070 -0.199 0.000 2.421 158 H HA -0.105 4.453 4.556 0.003 0.000 0.298 158 H C 2.596 177.811 175.328 -0.188 0.000 1.087 158 H CA 1.328 57.275 56.048 -0.168 0.000 1.330 158 H CB -0.473 29.256 29.762 -0.056 0.000 1.388 158 H HN 0.399 nan 8.280 nan 0.000 0.526 159 S N 0.085 115.726 115.700 -0.099 0.000 2.447 159 S HA -0.067 4.405 4.470 0.003 0.000 0.233 159 S C 1.621 176.056 174.600 -0.275 0.000 1.006 159 S CA 0.589 58.695 58.200 -0.156 0.000 0.957 159 S CB -0.218 62.895 63.200 -0.145 0.000 0.773 159 S HN 0.090 nan 8.310 nan 0.000 0.507 160 L N 2.008 122.961 121.223 -0.450 0.000 2.611 160 L HA 0.291 4.633 4.340 0.003 0.000 0.229 160 L C 0.125 176.720 176.870 -0.457 0.000 1.137 160 L CA 0.365 54.840 54.840 -0.608 0.000 0.901 160 L CB -1.300 40.062 42.059 -1.162 0.000 1.098 160 L HN 0.265 nan 8.230 nan 0.000 0.456 161 D N -0.897 119.331 120.400 -0.288 0.000 2.907 161 D HA -0.184 4.458 4.640 0.003 0.000 0.226 161 D C -0.110 176.068 176.300 -0.204 0.000 1.141 161 D CA 0.385 54.255 54.000 -0.218 0.000 0.779 161 D CB -0.844 39.837 40.800 -0.199 0.000 1.095 161 D HN 0.075 nan 8.370 nan 0.000 0.430 162 L N 1.147 122.260 121.223 -0.183 0.000 2.309 162 L HA 0.551 4.893 4.340 0.003 0.000 0.282 162 L C 0.782 177.643 176.870 -0.015 0.000 1.036 162 L CA -0.981 53.805 54.840 -0.090 0.000 0.806 162 L CB 1.427 43.436 42.059 -0.082 0.000 1.220 162 L HN 0.115 nan 8.230 nan 0.000 0.429 163 I N -0.856 119.704 120.570 -0.016 0.000 2.441 163 I HA 0.352 4.524 4.170 0.003 0.000 0.295 163 I C 0.044 176.180 176.117 0.031 0.000 0.994 163 I CA -0.684 60.598 61.300 -0.030 0.000 1.144 163 I CB 1.637 39.590 38.000 -0.078 0.000 1.314 163 I HN 0.571 nan 8.210 nan 0.000 0.445 164 Y N 5.850 126.057 120.300 -0.155 0.000 2.205 164 Y HA 0.195 4.746 4.550 0.003 0.000 0.292 164 Y C 1.579 177.428 175.900 -0.085 0.000 1.119 164 Y CA 1.119 59.116 58.100 -0.172 0.000 1.117 164 Y CB 0.204 38.536 38.460 -0.213 0.000 1.037 164 Y HN 0.776 nan 8.280 nan 0.000 0.510 165 R N -0.484 119.892 120.500 -0.206 0.000 3.922 165 R HA -0.234 4.108 4.340 0.003 0.000 0.447 165 R C -0.576 175.605 176.300 -0.200 0.000 1.035 165 R CA 1.177 57.176 56.100 -0.170 0.000 1.289 165 R CB -2.121 28.111 30.300 -0.113 0.000 1.906 165 R HN 0.388 nan 8.270 nan 0.000 0.540 166 D N 0.327 120.443 120.400 -0.472 0.000 2.908 166 D HA 0.180 4.822 4.640 0.003 0.000 0.361 166 D C -0.879 175.449 176.300 0.047 0.000 1.416 166 D CA -0.439 53.449 54.000 -0.186 0.000 0.796 166 D CB 0.396 41.123 40.800 -0.122 0.000 1.185 166 D HN 0.060 nan 8.370 nan 0.000 0.451 167 L N 2.134 123.519 121.223 0.270 0.000 2.410 167 L HA 0.346 4.688 4.340 0.003 0.000 0.273 167 L C -0.231 176.487 176.870 -0.253 0.000 1.152 167 L CA 0.799 55.804 54.840 0.275 0.000 0.855 167 L CB -0.069 42.242 42.059 0.419 0.000 1.129 167 L HN 0.206 nan 8.230 nan 0.000 0.463 168 K N 2.744 122.987 120.400 -0.263 0.000 2.703 168 K HA 0.364 4.686 4.320 0.003 0.000 0.285 168 K C -2.786 173.757 176.600 -0.096 0.000 1.014 168 K CA -1.288 54.686 56.287 -0.521 0.000 0.858 168 K CB 0.418 32.587 32.500 -0.551 0.000 1.467 168 K HN 0.037 nan 8.250 nan 0.000 0.383 169 P HA -0.164 nan 4.420 nan 0.000 0.219 169 P C 0.381 177.784 177.300 0.173 0.000 1.146 169 P CA 1.311 64.502 63.100 0.151 0.000 0.808 169 P CB 0.144 31.995 31.700 0.252 0.000 0.779 170 E N -0.672 119.598 120.200 0.117 0.000 2.204 170 E HA -0.134 4.218 4.350 0.003 0.000 0.195 170 E C 1.204 177.844 176.600 0.067 0.000 0.990 170 E CA 0.941 57.359 56.400 0.030 0.000 0.821 170 E CB -0.649 28.968 29.700 -0.139 0.000 0.750 170 E HN 0.255 nan 8.360 nan 0.000 0.477 171 N N -0.287 118.459 118.700 0.077 0.000 2.230 171 N HA 0.117 4.859 4.740 0.003 0.000 0.202 171 N C -0.699 174.890 175.510 0.132 0.000 1.119 171 N CA 0.162 53.286 53.050 0.123 0.000 0.851 171 N CB 0.544 39.128 38.487 0.162 0.000 0.990 171 N HN 0.103 nan 8.380 nan 0.000 0.497 172 L N 1.225 122.508 121.223 0.100 0.000 2.276 172 L HA 0.440 4.782 4.340 0.003 0.000 0.286 172 L C -0.164 176.752 176.870 0.078 0.000 1.024 172 L CA -0.400 54.480 54.840 0.068 0.000 0.826 172 L CB 1.023 43.088 42.059 0.009 0.000 1.211 172 L HN -0.181 nan 8.230 nan 0.000 0.422 173 M N 3.974 123.632 119.600 0.097 0.000 2.342 173 M HA 0.478 4.960 4.480 0.003 0.000 0.332 173 M C -0.270 176.068 176.300 0.063 0.000 1.166 173 M CA -0.663 54.697 55.300 0.101 0.000 1.086 173 M CB 2.113 34.798 32.600 0.142 0.000 1.541 173 M HN 0.276 nan 8.290 nan 0.000 0.462 174 I N 2.247 122.849 120.570 0.053 0.000 2.354 174 I HA 0.206 4.378 4.170 0.003 0.000 0.292 174 I C 0.195 176.304 176.117 -0.012 0.000 0.989 174 I CA -0.822 60.503 61.300 0.041 0.000 1.188 174 I CB 0.775 38.813 38.000 0.063 0.000 1.342 174 I HN 0.609 nan 8.210 nan 0.000 0.457 175 D N 4.801 125.207 120.400 0.011 0.000 2.478 175 D HA 0.065 4.707 4.640 0.003 0.000 0.274 175 D C 0.694 176.899 176.300 -0.159 0.000 1.234 175 D CA -0.293 53.669 54.000 -0.065 0.000 1.069 175 D CB 0.627 41.428 40.800 0.003 0.000 1.113 175 D HN 0.501 nan 8.370 nan 0.000 0.571 176 Q N -1.355 118.301 119.800 -0.240 0.000 2.167 176 Q HA -0.160 4.182 4.340 0.003 0.000 0.202 176 Q C 1.717 177.612 176.000 -0.174 0.000 0.970 176 Q CA 1.256 56.841 55.803 -0.364 0.000 0.855 176 Q CB 0.029 28.528 28.738 -0.399 0.000 0.911 176 Q HN 0.514 nan 8.270 nan 0.000 0.438 177 Q N -1.542 118.236 119.800 -0.036 0.000 2.444 177 Q HA 0.085 4.427 4.340 0.003 0.000 0.206 177 Q C 0.767 176.853 176.000 0.145 0.000 0.948 177 Q CA 0.466 56.313 55.803 0.075 0.000 0.946 177 Q CB 0.710 29.542 28.738 0.157 0.000 1.027 177 Q HN 0.542 nan 8.270 nan 0.000 0.513 178 G N 0.014 108.856 108.800 0.071 0.000 2.157 178 G HA2 -0.286 3.676 3.960 0.003 0.000 0.248 178 G HA3 -0.286 3.676 3.960 0.003 0.000 0.248 178 G C -0.309 174.747 174.900 0.261 0.000 0.979 178 G CA -0.204 44.935 45.100 0.065 0.000 0.650 178 G HN 0.275 nan 8.290 nan 0.000 0.529 179 Y N -0.186 120.237 120.300 0.205 0.000 2.392 179 Y HA 0.684 5.237 4.550 0.004 0.000 0.323 179 Y C 1.096 177.068 175.900 0.121 0.000 1.291 179 Y CA -1.228 56.998 58.100 0.209 0.000 1.345 179 Y CB 0.608 39.183 38.460 0.192 0.000 1.320 179 Y HN 0.017 nan 8.280 nan 0.000 0.518 180 I N 2.394 123.080 120.570 0.195 0.000 2.472 180 I HA 0.176 4.348 4.170 0.003 0.000 0.290 180 I C -0.374 175.863 176.117 0.201 0.000 1.016 180 I CA -0.980 60.376 61.300 0.093 0.000 1.348 180 I CB 0.877 38.845 38.000 -0.053 0.000 1.417 180 I HN 0.413 nan 8.210 nan 0.000 0.521 181 K N 5.532 126.024 120.400 0.153 0.000 2.450 181 K HA 0.392 4.714 4.320 0.003 0.000 0.257 181 K C -1.006 175.693 176.600 0.165 0.000 0.953 181 K CA -0.739 55.656 56.287 0.180 0.000 0.844 181 K CB 2.241 34.835 32.500 0.156 0.000 1.103 181 K HN 0.220 nan 8.250 nan 0.000 0.429 182 V N 3.418 123.440 119.914 0.181 0.000 2.485 182 V HA 0.047 4.169 4.120 0.003 0.000 0.287 182 V C 0.956 177.240 176.094 0.316 0.000 1.022 182 V CA 0.062 62.464 62.300 0.170 0.000 1.067 182 V CB 0.192 32.048 31.823 0.055 0.000 0.967 182 V HN 0.889 nan 8.190 nan 0.000 0.479 183 T N 0.964 115.701 114.554 0.305 0.000 2.938 183 T HA 0.565 4.917 4.350 0.003 0.000 0.285 183 T C -0.350 174.602 174.700 0.421 0.000 1.028 183 T CA -0.626 61.693 62.100 0.364 0.000 1.005 183 T CB 1.629 70.651 68.868 0.258 0.000 1.157 183 T HN 0.697 nan 8.240 nan 0.000 0.550 184 D N -0.196 120.451 120.400 0.412 0.000 4.693 184 D HA -0.162 4.480 4.640 0.003 0.000 0.242 184 D C -1.046 175.465 176.300 0.351 0.000 1.084 184 D CA 0.167 54.352 54.000 0.309 0.000 1.227 184 D CB -0.929 39.961 40.800 0.149 0.000 0.779 184 D HN 0.558 nan 8.370 nan 0.000 0.380 185 F N 1.216 121.256 119.950 0.149 0.000 2.750 185 F HA 0.355 4.885 4.527 0.005 0.000 0.297 185 F C 2.122 177.927 175.800 0.009 0.000 1.138 185 F CA 0.210 58.301 58.000 0.152 0.000 1.346 185 F CB 0.632 39.766 39.000 0.223 0.000 0.965 185 F HN 0.389 nan 8.300 nan 0.000 0.514 186 G N -0.462 108.317 108.800 -0.035 0.000 2.470 186 G HA2 -0.246 3.716 3.960 0.003 0.000 0.220 186 G HA3 -0.246 3.716 3.960 0.003 0.000 0.220 186 G C 1.090 175.766 174.900 -0.372 0.000 1.121 186 G CA 0.805 45.762 45.100 -0.238 0.000 0.766 186 G HN 0.290 nan 8.290 nan 0.000 0.553 187 F N 0.776 120.634 119.950 -0.154 0.000 2.688 187 F HA 0.592 5.121 4.527 0.003 0.000 0.310 187 F C 1.325 177.008 175.800 -0.195 0.000 1.098 187 F CA -1.381 56.450 58.000 -0.282 0.000 1.228 187 F CB -0.083 38.733 39.000 -0.307 0.000 1.042 187 F HN 0.138 nan 8.300 nan 0.000 0.557 188 A N 1.286 124.134 122.820 0.047 0.000 2.407 188 A HA 0.483 4.805 4.320 0.003 0.000 0.248 188 A C 0.220 177.921 177.584 0.195 0.000 1.082 188 A CA -0.011 52.093 52.037 0.111 0.000 0.785 188 A CB 0.349 19.526 19.000 0.294 0.000 1.020 188 A HN 0.292 nan 8.150 nan 0.000 0.489 189 K N 1.005 121.501 120.400 0.161 0.000 2.543 189 K HA 0.369 4.691 4.320 0.003 0.000 0.255 189 K C -0.843 175.816 176.600 0.098 0.000 0.934 189 K CA -0.585 55.801 56.287 0.165 0.000 0.810 189 K CB 1.598 34.174 32.500 0.127 0.000 1.315 189 K HN 0.756 nan 8.250 nan 0.000 0.433 190 R N 3.283 123.849 120.500 0.109 0.000 2.210 190 R HA 0.344 4.686 4.340 0.003 0.000 0.338 190 R C -1.327 174.958 176.300 -0.026 0.000 1.062 190 R CA -0.302 55.772 56.100 -0.042 0.000 0.902 190 R CB 0.544 30.679 30.300 -0.276 0.000 1.050 190 R HN 0.287 nan 8.270 nan 0.000 0.461 191 V N 4.906 124.775 119.914 -0.075 0.000 2.612 191 V HA 0.295 4.417 4.120 0.003 0.000 0.301 191 V C -0.622 175.408 176.094 -0.107 0.000 1.059 191 V CA -1.094 61.160 62.300 -0.076 0.000 0.886 191 V CB 1.826 33.581 31.823 -0.113 0.000 1.007 191 V HN 0.703 nan 8.190 nan 0.000 0.426 192 K N 3.125 123.475 120.400 -0.083 0.000 2.172 192 K HA 0.716 5.038 4.320 0.003 0.000 0.276 192 K C 0.859 177.406 176.600 -0.089 0.000 1.013 192 K CA 0.343 56.579 56.287 -0.085 0.000 0.913 192 K CB 1.610 34.074 32.500 -0.060 0.000 1.055 192 K HN 1.183 nan 8.250 nan 0.000 0.461 193 G N 2.541 111.277 108.800 -0.106 0.000 2.498 193 G HA2 -0.282 3.680 3.960 0.003 0.000 0.245 193 G HA3 -0.282 3.680 3.960 0.003 0.000 0.245 193 G C -0.708 174.065 174.900 -0.213 0.000 1.204 193 G CA -0.572 44.453 45.100 -0.125 0.000 0.933 193 G HN 0.600 nan 8.290 nan 0.000 0.574 194 R N -0.358 119.970 120.500 -0.286 0.000 2.732 194 R HA 0.739 5.081 4.340 0.003 0.000 0.278 194 R C -0.280 175.576 176.300 -0.740 0.000 0.976 194 R CA 0.003 55.759 56.100 -0.574 0.000 0.963 194 R CB 1.977 31.828 30.300 -0.749 0.000 1.150 194 R HN 0.729 nan 8.270 nan 0.000 0.478 195 T N 0.113 114.050 114.554 -1.027 0.000 2.865 195 T HA 0.571 4.923 4.350 0.003 0.000 0.294 195 T C -1.404 172.665 174.700 -1.053 0.000 1.119 195 T CA -0.563 61.053 62.100 -0.806 0.000 1.007 195 T CB 1.016 69.589 68.868 -0.493 0.000 1.225 195 T HN 0.424 nan 8.240 nan 0.000 0.515 199 C N 1.261 120.412 119.300 -0.249 0.000 3.239 199 C HA 1.066 5.528 4.460 0.003 0.000 0.317 199 C C 0.336 175.021 174.990 -0.507 0.000 1.310 199 C CA 0.199 58.900 59.018 -0.528 0.000 1.371 199 C CB 1.044 28.181 27.740 -1.006 0.000 1.714 199 C HN 1.439 nan 8.230 nan 0.000 0.473 200 G N 0.980 109.475 108.800 -0.509 0.000 2.293 200 G HA2 0.446 4.408 3.960 0.003 0.000 0.282 200 G HA3 0.446 4.408 3.960 0.003 0.000 0.282 200 G C -0.988 173.943 174.900 0.050 0.000 1.299 200 G CA -0.032 44.977 45.100 -0.151 0.000 1.018 200 G HN 1.283 nan 8.290 nan 0.000 0.478 201 T N 2.491 117.126 114.554 0.135 0.000 2.792 201 T HA 0.584 4.936 4.350 0.003 0.000 0.280 201 T C -1.540 173.311 174.700 0.251 0.000 0.990 201 T CA -0.793 61.424 62.100 0.195 0.000 0.960 201 T CB 2.347 71.337 68.868 0.204 0.000 0.939 201 T HN 0.250 nan 8.240 nan 0.000 0.439 202 P HA -0.140 nan 4.420 nan 0.000 0.216 202 P C 1.203 178.670 177.300 0.279 0.000 1.157 202 P CA 1.141 64.426 63.100 0.307 0.000 0.880 202 P CB 0.267 32.081 31.700 0.191 0.000 0.791 203 E N -2.296 118.067 120.200 0.271 0.000 2.209 203 E HA -0.177 4.175 4.350 0.003 0.000 0.196 203 E C 1.235 177.900 176.600 0.108 0.000 0.993 203 E CA 1.121 57.650 56.400 0.216 0.000 0.819 203 E CB -0.630 29.209 29.700 0.232 0.000 0.745 203 E HN 0.456 nan 8.360 nan 0.000 0.477 204 Y N -0.448 119.997 120.300 0.241 0.000 2.458 204 Y HA 0.228 4.780 4.550 0.004 0.000 0.256 204 Y C 0.226 176.263 175.900 0.228 0.000 1.159 204 Y CA -0.318 57.946 58.100 0.274 0.000 1.261 204 Y CB 0.359 38.955 38.460 0.227 0.000 1.119 204 Y HN -0.117 nan 8.280 nan 0.000 0.524 205 L N 1.131 122.465 121.223 0.184 0.000 2.455 205 L HA 0.198 4.540 4.340 0.003 0.000 0.272 205 L C 0.741 177.416 176.870 -0.326 0.000 1.174 205 L CA -0.476 54.319 54.840 -0.075 0.000 0.869 205 L CB 0.271 42.237 42.059 -0.154 0.000 1.130 205 L HN 0.101 nan 8.230 nan 0.000 0.474 206 A N 5.896 128.363 122.820 -0.587 0.000 2.371 206 A HA 0.368 4.690 4.320 0.003 0.000 0.257 206 A C -1.495 175.538 177.584 -0.919 0.000 1.089 206 A CA -1.239 50.087 52.037 -1.186 0.000 0.794 206 A CB 0.216 18.738 19.000 -0.796 0.000 1.029 206 A HN 0.591 nan 8.150 nan 0.000 0.488 207 P HA -0.180 nan 4.420 nan 0.000 0.215 207 P C 0.875 177.912 177.300 -0.439 0.000 1.157 207 P CA 1.662 64.384 63.100 -0.630 0.000 0.874 207 P CB 0.088 31.448 31.700 -0.567 0.000 0.790 208 E N -0.400 119.559 120.200 -0.402 0.000 2.108 208 E HA -0.204 4.148 4.350 0.003 0.000 0.203 208 E C 2.046 178.479 176.600 -0.278 0.000 1.022 208 E CA 1.226 57.467 56.400 -0.264 0.000 0.823 208 E CB -1.090 28.485 29.700 -0.208 0.000 0.744 208 E HN 0.283 nan 8.360 nan 0.000 0.456 209 I N 0.250 120.540 120.570 -0.466 0.000 2.179 209 I HA -0.226 3.946 4.170 0.003 0.000 0.242 209 I C 2.467 178.382 176.117 -0.335 0.000 1.088 209 I CA 1.139 62.130 61.300 -0.514 0.000 1.357 209 I CB -0.361 37.204 38.000 -0.725 0.000 1.051 209 I HN 0.184 nan 8.210 nan 0.000 0.409 210 I N 0.284 120.619 120.570 -0.393 0.000 2.546 210 I HA -0.159 4.013 4.170 0.003 0.000 0.255 210 I C 1.833 177.800 176.117 -0.250 0.000 1.163 210 I CA 1.654 62.712 61.300 -0.403 0.000 1.457 210 I CB -0.304 37.347 38.000 -0.581 0.000 1.092 210 I HN 0.066 nan 8.210 nan 0.000 0.434 211 L N 0.827 121.931 121.223 -0.197 0.000 2.650 211 L HA 0.148 4.490 4.340 0.003 0.000 0.235 211 L C 1.095 177.934 176.870 -0.052 0.000 1.149 211 L CA 0.276 55.046 54.840 -0.116 0.000 0.887 211 L CB -0.667 41.326 42.059 -0.110 0.000 1.021 211 L HN 0.311 nan 8.230 nan 0.000 0.441 212 S N -0.442 115.239 115.700 -0.031 0.000 3.533 212 S HA -0.230 4.242 4.470 0.003 0.000 0.347 212 S C 1.315 176.000 174.600 0.143 0.000 1.101 212 S CA 0.896 59.141 58.200 0.076 0.000 1.009 212 S CB -1.033 62.207 63.200 0.067 0.000 0.916 212 S HN 0.527 nan 8.310 nan 0.000 0.496 213 K N 0.802 121.249 120.400 0.078 0.000 2.296 213 K HA 0.287 4.609 4.320 0.003 0.000 0.200 213 K C 1.161 177.810 176.600 0.082 0.000 1.048 213 K CA 0.541 56.874 56.287 0.077 0.000 0.966 213 K CB 0.042 32.544 32.500 0.004 0.000 0.754 213 K HN 0.751 nan 8.250 nan 0.000 0.466 214 G N 1.169 109.919 108.800 -0.082 0.000 2.895 214 G HA2 -0.185 3.777 3.960 0.003 0.000 0.686 214 G HA3 -0.185 3.777 3.960 0.003 0.000 0.686 214 G C -0.934 173.767 174.900 -0.331 0.000 1.108 214 G CA -0.463 44.224 45.100 -0.689 0.000 0.761 214 G HN 0.282 nan 8.290 nan 0.000 0.611 215 Y N 0.024 120.004 120.300 -0.534 0.000 2.705 215 Y HA 0.857 5.409 4.550 0.003 0.000 0.332 215 Y C -0.232 175.476 175.900 -0.320 0.000 1.221 215 Y CA -0.892 57.005 58.100 -0.338 0.000 1.059 215 Y CB 0.918 39.215 38.460 -0.271 0.000 1.298 215 Y HN 1.156 nan 8.280 nan 0.000 0.459 216 N N -0.554 118.136 118.700 -0.017 0.000 3.439 216 N HA 0.211 4.953 4.740 0.003 0.000 0.343 216 N C -0.004 175.475 175.510 -0.051 0.000 1.597 216 N CA -0.538 52.443 53.050 -0.114 0.000 0.733 216 N CB 0.473 38.880 38.487 -0.134 0.000 1.973 216 N HN 0.802 nan 8.380 nan 0.000 0.646 217 K N -1.413 118.873 120.400 -0.190 0.000 2.360 217 K HA 0.040 4.362 4.320 0.003 0.000 0.201 217 K C 1.359 177.823 176.600 -0.226 0.000 1.046 217 K CA 1.290 57.345 56.287 -0.387 0.000 0.940 217 K CB -0.451 31.560 32.500 -0.815 0.000 0.748 217 K HN 0.452 nan 8.250 nan 0.000 0.465 218 A N 2.029 124.853 122.820 0.008 0.000 2.070 218 A HA -0.089 4.233 4.320 0.003 0.000 0.220 218 A C 2.385 180.083 177.584 0.191 0.000 1.159 218 A CA 1.406 53.574 52.037 0.218 0.000 0.656 218 A CB -0.755 18.361 19.000 0.192 0.000 0.800 218 A HN 0.333 nan 8.150 nan 0.000 0.453 219 V N -1.974 117.972 119.914 0.054 0.000 2.469 219 V HA -0.235 3.887 4.120 0.003 0.000 0.251 219 V C 1.675 177.826 176.094 0.096 0.000 1.064 219 V CA 2.427 64.737 62.300 0.016 0.000 1.066 219 V CB -0.808 30.909 31.823 -0.176 0.000 0.667 219 V HN 0.399 nan 8.190 nan 0.000 0.461 220 D N -0.223 120.140 120.400 -0.062 0.000 2.183 220 D HA -0.101 4.541 4.640 0.003 0.000 0.203 220 D C 1.825 178.137 176.300 0.019 0.000 0.969 220 D CA 1.621 55.489 54.000 -0.219 0.000 0.842 220 D CB -0.312 39.959 40.800 -0.883 0.000 0.957 220 D HN 0.743 nan 8.370 nan 0.000 0.484 221 W N 0.495 121.975 121.300 0.301 0.000 2.436 221 W HA -0.068 4.594 4.660 0.003 0.000 0.284 221 W C 2.362 179.090 176.519 0.348 0.000 1.225 221 W CA -0.308 57.251 57.345 0.357 0.000 1.271 221 W CB -0.388 29.254 29.460 0.304 0.000 1.114 221 W HN 0.062 nan 8.180 nan 0.000 0.559 222 W N 1.494 123.007 121.300 0.355 0.000 2.355 222 W HA -0.215 4.447 4.660 0.003 0.000 0.309 222 W C 2.045 178.723 176.519 0.265 0.000 1.206 222 W CA 2.438 59.932 57.345 0.248 0.000 1.284 222 W CB -0.902 28.640 29.460 0.137 0.000 1.145 222 W HN -0.092 nan 8.180 nan 0.000 0.502 223 A N 0.945 124.105 122.820 0.567 0.000 1.972 223 A HA -0.206 4.116 4.320 0.003 0.000 0.219 223 A C 1.967 179.846 177.584 0.491 0.000 1.169 223 A CA 1.697 54.071 52.037 0.562 0.000 0.635 223 A CB -1.131 18.211 19.000 0.570 0.000 0.810 223 A HN 0.342 nan 8.150 nan 0.000 0.446 224 L N 0.244 121.758 121.223 0.485 0.000 2.042 224 L HA -0.055 4.287 4.340 0.003 0.000 0.210 224 L C 2.375 179.426 176.870 0.301 0.000 1.076 224 L CA 2.258 57.360 54.840 0.437 0.000 0.749 224 L CB -1.123 41.274 42.059 0.564 0.000 0.893 224 L HN 0.305 nan 8.230 nan 0.000 0.432 225 G N -1.008 107.909 108.800 0.195 0.000 2.446 225 G HA2 -0.241 3.721 3.960 0.003 0.000 0.217 225 G HA3 -0.241 3.721 3.960 0.003 0.000 0.217 225 G C 1.546 176.445 174.900 -0.001 0.000 1.168 225 G CA 1.252 46.364 45.100 0.021 0.000 0.771 225 G HN 0.341 nan 8.290 nan 0.000 0.551 226 V N 0.774 120.652 119.914 -0.060 0.000 2.332 226 V HA -0.165 3.957 4.120 0.003 0.000 0.248 226 V C 2.706 178.865 176.094 0.108 0.000 1.055 226 V CA 1.758 63.984 62.300 -0.124 0.000 1.038 226 V CB -0.552 31.035 31.823 -0.393 0.000 0.651 226 V HN 0.358 nan 8.190 nan 0.000 0.450 227 L N -0.254 121.197 121.223 0.381 0.000 2.046 227 L HA -0.129 4.213 4.340 0.003 0.000 0.208 227 L C 2.157 179.193 176.870 0.277 0.000 1.077 227 L CA 1.889 56.998 54.840 0.447 0.000 0.747 227 L CB -0.394 41.919 42.059 0.423 0.000 0.896 227 L HN 0.211 nan 8.230 nan 0.000 0.432 228 I N -1.883 118.810 120.570 0.206 0.000 2.202 228 I HA -0.308 3.864 4.170 0.003 0.000 0.242 228 I C 2.348 178.494 176.117 0.049 0.000 1.091 228 I CA 1.381 62.743 61.300 0.102 0.000 1.368 228 I CB -0.506 37.476 38.000 -0.030 0.000 1.058 228 I HN 0.314 nan 8.210 nan 0.000 0.410 229 Y N 1.784 122.062 120.300 -0.037 0.000 2.081 229 Y HA -0.354 4.198 4.550 0.003 0.000 0.280 229 Y C 2.571 178.493 175.900 0.036 0.000 1.163 229 Y CA 2.216 60.346 58.100 0.050 0.000 1.135 229 Y CB -0.431 38.050 38.460 0.036 0.000 0.970 229 Y HN 0.201 nan 8.280 nan 0.000 0.498 230 E N -0.610 119.778 120.200 0.313 0.000 2.110 230 E HA -0.225 4.127 4.350 0.003 0.000 0.193 230 E C 2.208 178.826 176.600 0.030 0.000 0.988 230 E CA 1.479 57.990 56.400 0.184 0.000 0.804 230 E CB -0.198 29.631 29.700 0.215 0.000 0.745 230 E HN 0.547 nan 8.360 nan 0.000 0.458 231 M N -0.199 119.435 119.600 0.057 0.000 2.175 231 M HA -0.118 4.364 4.480 0.003 0.000 0.264 231 M C 2.325 178.581 176.300 -0.073 0.000 1.063 231 M CA 1.498 56.780 55.300 -0.031 0.000 1.119 231 M CB -0.009 32.739 32.600 0.247 0.000 1.377 231 M HN 0.193 nan 8.290 nan 0.000 0.415 232 A N -0.496 122.313 122.820 -0.018 0.000 1.984 232 A HA 0.278 4.600 4.320 0.003 0.000 0.214 232 A C 2.190 179.879 177.584 0.174 0.000 1.173 232 A CA 1.203 53.234 52.037 -0.011 0.000 0.673 232 A CB -0.406 18.376 19.000 -0.364 0.000 0.830 232 A HN 0.441 nan 8.150 nan 0.000 0.453 233 A N -2.039 120.819 122.820 0.063 0.000 1.997 233 A HA 0.423 4.745 4.320 0.003 0.000 0.212 233 A C 1.941 179.336 177.584 -0.315 0.000 1.178 233 A CA 1.386 53.312 52.037 -0.186 0.000 0.698 233 A CB -0.521 18.013 19.000 -0.777 0.000 0.842 233 A HN 1.745 nan 8.150 nan 0.000 0.458 234 G N -2.374 106.275 108.800 -0.252 0.000 2.195 234 G HA2 -0.253 3.709 3.960 0.003 0.000 0.246 234 G HA3 -0.253 3.709 3.960 0.003 0.000 0.246 234 G C 0.086 174.943 174.900 -0.073 0.000 0.984 234 G CA 0.672 45.664 45.100 -0.181 0.000 0.633 234 G HN 1.506 nan 8.290 nan 0.000 0.525 235 Y N -1.608 118.713 120.300 0.034 0.000 2.588 235 Y HA 0.821 5.373 4.550 0.003 0.000 0.343 235 Y C -2.860 173.131 175.900 0.150 0.000 1.065 235 Y CA -3.083 55.015 58.100 -0.003 0.000 1.038 235 Y CB 0.757 39.134 38.460 -0.139 0.000 1.297 235 Y HN 0.066 nan 8.280 nan 0.000 0.467 236 P HA 0.218 nan 4.420 nan 0.000 0.276 236 P C -2.253 175.049 177.300 0.003 0.000 1.244 236 P CA -1.944 61.230 63.100 0.122 0.000 0.801 236 P CB 1.315 33.083 31.700 0.113 0.000 1.006 237 P HA -0.032 nan 4.420 nan 0.000 0.221 237 P C -0.286 176.436 177.300 -0.963 0.000 1.150 237 P CA 1.320 63.633 63.100 -1.311 0.000 0.800 237 P CB 0.068 30.609 31.700 -1.931 0.000 0.787 238 F N 1.033 120.900 119.950 -0.140 0.000 2.500 238 F HA 0.422 4.951 4.527 0.003 0.000 0.349 238 F C 0.057 175.876 175.800 0.032 0.000 1.127 238 F CA -1.314 56.624 58.000 -0.103 0.000 0.998 238 F CB 0.987 39.952 39.000 -0.059 0.000 1.237 238 F HN -0.205 nan 8.300 nan 0.000 0.439 239 F N 1.096 121.091 119.950 0.075 0.000 2.629 239 F HA 1.016 5.545 4.527 0.003 0.000 0.316 239 F C -0.798 175.011 175.800 0.015 0.000 1.081 239 F CA -1.535 56.493 58.000 0.047 0.000 0.954 239 F CB 1.560 40.584 39.000 0.039 0.000 1.337 239 F HN 0.580 nan 8.300 nan 0.000 0.474 240 A N 1.412 124.363 122.820 0.218 0.000 2.490 240 A HA 0.449 4.771 4.320 0.003 0.000 0.292 240 A C -0.756 176.893 177.584 0.109 0.000 1.047 240 A CA -0.479 51.617 52.037 0.098 0.000 0.632 240 A CB 0.430 19.412 19.000 -0.030 0.000 1.323 240 A HN 0.672 nan 8.150 nan 0.000 0.448 241 D N 0.276 120.712 120.400 0.059 0.000 2.183 241 D HA 0.050 4.692 4.640 0.003 0.000 0.203 241 D C 0.781 177.088 176.300 0.013 0.000 0.969 241 D CA 1.937 55.964 54.000 0.045 0.000 0.842 241 D CB 0.181 40.998 40.800 0.029 0.000 0.957 241 D HN 0.625 nan 8.370 nan 0.000 0.484 242 Q N -0.959 118.828 119.800 -0.022 0.000 2.345 242 Q HA 0.414 4.756 4.340 0.003 0.000 0.268 242 Q C -2.469 173.453 176.000 -0.130 0.000 1.054 242 Q CA -1.892 53.877 55.803 -0.057 0.000 0.835 242 Q CB 2.323 31.030 28.738 -0.051 0.000 1.339 242 Q HN -0.269 nan 8.270 nan 0.000 0.447 243 P HA -0.255 nan 4.420 nan 0.000 0.218 243 P C 1.412 178.248 177.300 -0.772 0.000 1.154 243 P CA 1.884 64.708 63.100 -0.460 0.000 0.872 243 P CB -0.129 31.359 31.700 -0.353 0.000 0.790 244 I N -2.641 117.667 120.570 -0.436 0.000 2.361 244 I HA -0.266 3.906 4.170 0.003 0.000 0.251 244 I C 2.010 178.004 176.117 -0.206 0.000 1.133 244 I CA 1.596 62.721 61.300 -0.292 0.000 1.413 244 I CB -1.067 36.888 38.000 -0.075 0.000 1.073 244 I HN -0.047 nan 8.210 nan 0.000 0.424 245 Q N 1.348 121.044 119.800 -0.174 0.000 2.079 245 Q HA -0.090 4.252 4.340 0.003 0.000 0.200 245 Q C 2.398 178.329 176.000 -0.114 0.000 0.974 245 Q CA 1.894 57.630 55.803 -0.110 0.000 0.840 245 Q CB -0.245 28.443 28.738 -0.083 0.000 0.898 245 Q HN 0.601 nan 8.270 nan 0.000 0.430 246 I N -0.191 120.275 120.570 -0.173 0.000 2.226 246 I HA -0.287 3.885 4.170 0.003 0.000 0.245 246 I C 1.762 177.852 176.117 -0.046 0.000 1.100 246 I CA 1.074 62.315 61.300 -0.099 0.000 1.374 246 I CB -0.279 37.665 38.000 -0.092 0.000 1.057 246 I HN 0.180 nan 8.210 nan 0.000 0.413 247 Y N 1.050 121.309 120.300 -0.068 0.000 2.224 247 Y HA -0.195 4.357 4.550 0.003 0.000 0.289 247 Y C 2.509 178.328 175.900 -0.135 0.000 1.146 247 Y CA 0.594 58.625 58.100 -0.116 0.000 1.182 247 Y CB -1.120 37.284 38.460 -0.092 0.000 0.983 247 Y HN 0.250 nan 8.280 nan 0.000 0.524 248 E N 0.479 120.705 120.200 0.043 0.000 2.033 248 E HA -0.236 4.116 4.350 0.003 0.000 0.199 248 E C 2.087 178.661 176.600 -0.042 0.000 1.011 248 E CA 1.701 58.097 56.400 -0.008 0.000 0.815 248 E CB -0.133 29.557 29.700 -0.017 0.000 0.755 248 E HN 0.477 nan 8.360 nan 0.000 0.451 249 K N 0.249 120.625 120.400 -0.040 0.000 2.097 249 K HA -0.128 4.194 4.320 0.003 0.000 0.206 249 K C 2.218 178.688 176.600 -0.216 0.000 1.049 249 K CA 0.936 57.217 56.287 -0.009 0.000 0.933 249 K CB -0.160 32.420 32.500 0.133 0.000 0.717 249 K HN 0.192 nan 8.250 nan 0.000 0.442 250 I N 1.266 121.574 120.570 -0.437 0.000 2.142 250 I HA -0.257 3.915 4.170 0.003 0.000 0.240 250 I C 2.482 178.353 176.117 -0.410 0.000 1.078 250 I CA 1.190 62.019 61.300 -0.786 0.000 1.343 250 I CB -0.478 37.215 38.000 -0.512 0.000 1.046 250 I HN -0.007 nan 8.210 nan 0.000 0.405 251 V N -1.252 118.515 119.914 -0.245 0.000 2.515 251 V HA -0.190 3.932 4.120 0.003 0.000 0.250 251 V C 2.531 178.568 176.094 -0.094 0.000 1.058 251 V CA 1.881 64.077 62.300 -0.174 0.000 1.064 251 V CB -1.171 30.572 31.823 -0.133 0.000 0.675 251 V HN 0.541 nan 8.190 nan 0.000 0.461 252 S N 1.147 116.808 115.700 -0.065 0.000 2.423 252 S HA 0.110 4.582 4.470 0.003 0.000 0.231 252 S C 1.995 176.616 174.600 0.036 0.000 1.014 252 S CA 1.300 59.494 58.200 -0.009 0.000 0.965 252 S CB -0.870 62.332 63.200 0.003 0.000 0.785 252 S HN 1.986 nan 8.310 nan 0.000 0.495 253 G N 1.270 110.102 108.800 0.054 0.000 2.168 253 G HA2 -0.297 3.665 3.960 0.003 0.000 0.257 253 G HA3 -0.297 3.665 3.960 0.003 0.000 0.257 253 G C -0.112 174.931 174.900 0.239 0.000 0.997 253 G CA 0.505 45.722 45.100 0.195 0.000 0.708 253 G HN 0.643 nan 8.290 nan 0.000 0.520 254 K N 0.335 120.851 120.400 0.193 0.000 2.316 254 K HA 0.452 4.774 4.320 0.003 0.000 0.289 254 K C 0.204 176.824 176.600 0.035 0.000 1.070 254 K CA -0.375 55.967 56.287 0.091 0.000 0.928 254 K CB 1.650 34.173 32.500 0.038 0.000 1.039 254 K HN 0.098 nan 8.250 nan 0.000 0.480 255 V N 4.349 124.182 119.914 -0.135 0.000 2.459 255 V HA 0.375 4.497 4.120 0.003 0.000 0.295 255 V C -0.008 175.788 176.094 -0.497 0.000 1.029 255 V CA -1.102 60.930 62.300 -0.447 0.000 0.874 255 V CB 1.419 32.870 31.823 -0.619 0.000 0.985 255 V HN 0.630 nan 8.190 nan 0.000 0.438 256 R N 3.129 123.351 120.500 -0.465 0.000 2.393 256 R HA 0.574 4.916 4.340 0.003 0.000 0.310 256 R C -1.149 174.883 176.300 -0.447 0.000 0.968 256 R CA -0.517 55.369 56.100 -0.357 0.000 0.867 256 R CB 1.199 31.393 30.300 -0.177 0.000 1.124 256 R HN 0.519 nan 8.270 nan 0.000 0.450 257 F N 3.018 122.884 119.950 -0.140 0.000 2.404 257 F HA 0.405 4.934 4.527 0.003 0.000 0.339 257 F C -1.342 174.136 175.800 -0.536 0.000 1.105 257 F CA -2.394 55.346 58.000 -0.433 0.000 1.087 257 F CB 0.376 39.180 39.000 -0.328 0.000 1.143 257 F HN 0.273 nan 8.300 nan 0.000 0.491 258 P HA 0.114 nan 4.420 nan 0.000 0.270 258 P C 0.494 177.533 177.300 -0.436 0.000 1.223 258 P CA -0.013 62.755 63.100 -0.553 0.000 0.785 258 P CB 0.734 31.930 31.700 -0.841 0.000 0.923 259 S N 0.391 115.987 115.700 -0.173 0.000 2.400 259 S HA -0.198 4.274 4.470 0.003 0.000 0.232 259 S C 1.512 176.100 174.600 -0.019 0.000 1.025 259 S CA 1.700 59.867 58.200 -0.056 0.000 0.993 259 S CB -1.014 62.199 63.200 0.021 0.000 0.808 259 S HN 0.757 nan 8.310 nan 0.000 0.478 260 H N -0.982 118.101 119.070 0.021 0.000 2.551 260 H HA 0.259 4.817 4.556 0.003 0.000 0.266 260 H C -0.007 175.435 175.328 0.189 0.000 0.977 260 H CA -0.176 55.922 56.048 0.082 0.000 1.163 260 H CB -0.481 29.325 29.762 0.073 0.000 1.381 260 H HN 0.133 nan 8.280 nan 0.000 0.581 261 F N 2.993 122.684 119.950 -0.432 0.000 2.578 261 F HA 0.078 4.607 4.527 0.004 0.000 0.376 261 F C 1.106 176.803 175.800 -0.171 0.000 1.085 261 F CA -0.618 57.199 58.000 -0.305 0.000 1.260 261 F CB 0.252 39.014 39.000 -0.398 0.000 1.095 261 F HN 0.322 nan 8.300 nan 0.000 0.573 262 S N 1.266 116.977 115.700 0.018 0.000 2.584 262 S HA 0.100 4.572 4.470 0.003 0.000 0.270 262 S C 1.217 175.779 174.600 -0.062 0.000 1.346 262 S CA -0.167 58.036 58.200 0.005 0.000 1.018 262 S CB 0.910 64.142 63.200 0.054 0.000 0.899 262 S HN 0.667 nan 8.310 nan 0.000 0.542 263 S N 0.727 116.402 115.700 -0.042 0.000 2.423 263 S HA -0.127 4.345 4.470 0.003 0.000 0.231 263 S C 1.061 175.617 174.600 -0.073 0.000 1.014 263 S CA 1.016 59.171 58.200 -0.075 0.000 0.965 263 S CB -0.664 62.513 63.200 -0.039 0.000 0.785 263 S HN 0.768 nan 8.310 nan 0.000 0.495 264 D N 1.603 122.004 120.400 0.002 0.000 2.097 264 D HA -0.016 4.626 4.640 0.003 0.000 0.197 264 D C 1.921 178.198 176.300 -0.039 0.000 0.984 264 D CA 0.830 54.889 54.000 0.100 0.000 0.826 264 D CB -0.577 40.367 40.800 0.241 0.000 0.973 264 D HN 0.316 nan 8.370 nan 0.000 0.460 265 L N 1.725 122.761 121.223 -0.312 0.000 1.990 265 L HA -0.212 4.130 4.340 0.003 0.000 0.213 265 L C 1.943 178.417 176.870 -0.659 0.000 1.072 265 L CA 1.907 56.235 54.840 -0.853 0.000 0.755 265 L CB -0.563 40.935 42.059 -0.934 0.000 0.889 265 L HN -0.093 nan 8.230 nan 0.000 0.432 266 K N -0.769 119.296 120.400 -0.558 0.000 2.113 266 K HA -0.254 4.068 4.320 0.003 0.000 0.208 266 K C 1.888 178.141 176.600 -0.578 0.000 1.047 266 K CA 1.879 57.662 56.287 -0.841 0.000 0.928 266 K CB -0.348 31.675 32.500 -0.796 0.000 0.716 266 K HN 0.528 nan 8.250 nan 0.000 0.446 267 D N 0.862 121.072 120.400 -0.317 0.000 2.103 267 D HA -0.127 4.515 4.640 0.003 0.000 0.199 267 D C 1.892 178.015 176.300 -0.295 0.000 0.978 267 D CA 0.516 54.411 54.000 -0.175 0.000 0.829 267 D CB 0.069 40.889 40.800 0.033 0.000 0.981 267 D HN -0.005 nan 8.370 nan 0.000 0.464 268 L N 0.106 121.041 121.223 -0.479 0.000 2.043 268 L HA -0.178 4.164 4.340 0.003 0.000 0.212 268 L C 1.947 178.545 176.870 -0.453 0.000 1.075 268 L CA 1.257 55.650 54.840 -0.745 0.000 0.752 268 L CB -0.362 41.236 42.059 -0.768 0.000 0.891 268 L HN 0.246 nan 8.230 nan 0.000 0.432 269 L N -0.410 120.594 121.223 -0.366 0.000 2.156 269 L HA -0.105 4.237 4.340 0.003 0.000 0.208 269 L C 2.697 179.534 176.870 -0.056 0.000 1.095 269 L CA 1.388 56.133 54.840 -0.157 0.000 0.770 269 L CB -0.808 41.262 42.059 0.018 0.000 0.914 269 L HN 0.171 nan 8.230 nan 0.000 0.439 270 R N -0.629 119.820 120.500 -0.084 0.000 2.148 270 R HA -0.100 4.242 4.340 0.003 0.000 0.227 270 R C 1.709 177.931 176.300 -0.131 0.000 1.103 270 R CA 1.359 57.451 56.100 -0.013 0.000 0.983 270 R CB -0.165 30.127 30.300 -0.013 0.000 0.874 270 R HN 0.492 nan 8.270 nan 0.000 0.451 271 N N -0.473 118.030 118.700 -0.327 0.000 2.416 271 N HA -0.070 4.672 4.740 0.003 0.000 0.177 271 N C 1.048 176.411 175.510 -0.246 0.000 1.036 271 N CA 0.316 53.060 53.050 -0.510 0.000 0.901 271 N CB 0.210 37.830 38.487 -1.446 0.000 0.976 271 N HN 0.000 nan 8.380 nan 0.000 0.444 272 L N 0.219 121.350 121.223 -0.153 0.000 2.168 272 L HA 0.187 4.529 4.340 0.003 0.000 0.203 272 L C 0.656 177.495 176.870 -0.052 0.000 1.078 272 L CA 1.117 55.963 54.840 0.010 0.000 0.780 272 L CB -0.447 41.625 42.059 0.023 0.000 0.939 272 L HN 0.176 nan 8.230 nan 0.000 0.451 273 L N 0.604 121.692 121.223 -0.225 0.000 2.934 273 L HA 0.178 4.520 4.340 0.003 0.000 0.233 273 L C -0.040 176.795 176.870 -0.058 0.000 1.358 273 L CA -0.215 54.287 54.840 -0.563 0.000 1.233 273 L CB -0.288 41.436 42.059 -0.558 0.000 1.594 273 L HN 0.163 nan 8.230 nan 0.000 0.439 274 Q N -0.166 119.762 119.800 0.213 0.000 2.347 274 Q HA 0.207 4.549 4.340 0.003 0.000 0.262 274 Q C 0.490 176.744 176.000 0.422 0.000 0.980 274 Q CA -0.143 55.816 55.803 0.259 0.000 0.867 274 Q CB 1.920 30.749 28.738 0.151 0.000 1.242 274 Q HN 0.155 nan 8.270 nan 0.000 0.453 275 V N 3.065 123.189 119.914 0.350 0.000 2.343 275 V HA -0.171 3.951 4.120 0.003 0.000 0.247 275 V C 0.456 176.608 176.094 0.096 0.000 1.051 275 V CA 1.919 64.338 62.300 0.199 0.000 1.036 275 V CB -0.420 31.467 31.823 0.106 0.000 0.654 275 V HN 0.888 nan 8.190 nan 0.000 0.451 276 D N 1.077 121.539 120.400 0.103 0.000 2.338 276 D HA 0.075 4.717 4.640 0.003 0.000 0.255 276 D C 1.264 177.619 176.300 0.092 0.000 1.237 276 D CA -0.166 53.877 54.000 0.071 0.000 0.883 276 D CB 0.551 41.390 40.800 0.064 0.000 1.087 276 D HN 0.179 nan 8.370 nan 0.000 0.485 277 L N 2.744 124.010 121.223 0.072 0.000 2.622 277 L HA 0.032 4.374 4.340 0.003 0.000 0.233 277 L C 1.399 178.321 176.870 0.088 0.000 1.156 277 L CA 1.130 56.025 54.840 0.093 0.000 0.866 277 L CB -1.935 40.164 42.059 0.067 0.000 0.980 277 L HN 0.496 nan 8.230 nan 0.000 0.448 278 T N -2.732 111.865 114.554 0.071 0.000 3.113 278 T HA 0.043 4.395 4.350 0.003 0.000 0.256 278 T C 1.351 176.100 174.700 0.083 0.000 1.131 278 T CA 0.388 62.527 62.100 0.065 0.000 1.074 278 T CB -0.034 68.862 68.868 0.046 0.000 0.944 278 T HN 0.502 nan 8.240 nan 0.000 0.516 279 K N 0.041 120.504 120.400 0.105 0.000 2.447 279 K HA 0.287 4.609 4.320 0.003 0.000 0.205 279 K C 0.442 177.143 176.600 0.168 0.000 1.059 279 K CA -0.415 55.947 56.287 0.125 0.000 1.065 279 K CB 0.862 33.422 32.500 0.098 0.000 0.885 279 K HN 0.149 nan 8.250 nan 0.000 0.545 280 R N 1.451 122.061 120.500 0.182 0.000 2.234 280 R HA 0.140 4.482 4.340 0.003 0.000 0.324 280 R C -0.586 175.885 176.300 0.284 0.000 1.054 280 R CA -0.495 55.743 56.100 0.230 0.000 0.912 280 R CB 0.281 30.734 30.300 0.256 0.000 1.030 280 R HN -0.192 nan 8.270 nan 0.000 0.455 281 F N 2.542 122.503 119.950 0.018 0.000 2.642 281 F HA 0.038 4.567 4.527 0.004 0.000 0.371 281 F C 1.794 177.457 175.800 -0.229 0.000 1.120 281 F CA 1.757 59.707 58.000 -0.083 0.000 1.331 281 F CB 0.591 39.544 39.000 -0.078 0.000 1.044 281 F HN 0.903 nan 8.300 nan 0.000 0.594 282 G N 2.450 111.021 108.800 -0.383 0.000 2.284 282 G HA2 -0.385 3.577 3.960 0.003 0.000 0.247 282 G HA3 -0.385 3.577 3.960 0.003 0.000 0.247 282 G C 0.994 175.737 174.900 -0.262 0.000 1.012 282 G CA 0.501 45.086 45.100 -0.858 0.000 0.618 282 G HN 0.651 nan 8.290 nan 0.000 0.521 283 N N 0.090 118.767 118.700 -0.038 0.000 2.187 283 N HA 0.391 5.133 4.740 0.003 0.000 0.212 283 N C 0.910 176.434 175.510 0.024 0.000 1.152 283 N CA -0.020 53.067 53.050 0.062 0.000 0.872 283 N CB 0.055 38.621 38.487 0.132 0.000 1.025 283 N HN 0.539 nan 8.380 nan 0.000 0.514 284 L N 0.397 121.607 121.223 -0.022 0.000 2.544 284 L HA 0.318 4.660 4.340 0.003 0.000 0.256 284 L C 1.768 178.610 176.870 -0.047 0.000 1.097 284 L CA -0.694 54.133 54.840 -0.022 0.000 0.812 284 L CB 0.644 42.685 42.059 -0.029 0.000 1.440 284 L HN 0.060 nan 8.230 nan 0.000 0.496 285 K N -0.715 119.662 120.400 -0.039 0.000 2.147 285 K HA -0.144 4.178 4.320 0.003 0.000 0.205 285 K C 1.099 177.663 176.600 -0.061 0.000 1.049 285 K CA 1.666 57.929 56.287 -0.039 0.000 0.936 285 K CB -0.191 32.293 32.500 -0.026 0.000 0.722 285 K HN 0.479 nan 8.250 nan 0.000 0.446 286 N N 0.844 119.487 118.700 -0.096 0.000 2.412 286 N HA -0.001 4.741 4.740 0.003 0.000 0.184 286 N C 0.869 176.288 175.510 -0.152 0.000 1.101 286 N CA 0.697 53.675 53.050 -0.120 0.000 0.881 286 N CB 0.420 38.823 38.487 -0.140 0.000 0.969 286 N HN 0.477 nan 8.380 nan 0.000 0.459 287 G N 1.076 109.782 108.800 -0.157 0.000 2.622 287 G HA2 -0.370 3.592 3.960 0.003 0.000 0.307 287 G HA3 -0.370 3.592 3.960 0.003 0.000 0.307 287 G C 0.869 175.593 174.900 -0.293 0.000 1.226 287 G CA 0.377 45.379 45.100 -0.164 0.000 0.997 287 G HN 0.208 nan 8.290 nan 0.000 0.551 288 V N 1.999 121.766 119.914 -0.245 0.000 2.809 288 V HA -0.055 4.067 4.120 0.003 0.000 0.256 288 V C 2.498 178.378 176.094 -0.357 0.000 1.080 288 V CA 2.566 64.651 62.300 -0.359 0.000 1.102 288 V CB -0.651 31.090 31.823 -0.138 0.000 0.705 288 V HN 0.616 nan 8.190 nan 0.000 0.475 289 N N 0.670 119.202 118.700 -0.280 0.000 2.223 289 N HA -0.149 4.593 4.740 0.003 0.000 0.185 289 N C 1.374 176.727 175.510 -0.262 0.000 1.016 289 N CA 1.666 54.562 53.050 -0.256 0.000 0.863 289 N CB -0.339 38.039 38.487 -0.183 0.000 0.983 289 N HN 0.542 nan 8.380 nan 0.000 0.429 290 D N 0.787 120.961 120.400 -0.377 0.000 2.218 290 D HA -0.048 4.594 4.640 0.003 0.000 0.204 290 D C 1.981 178.043 176.300 -0.396 0.000 0.976 290 D CA 0.492 54.159 54.000 -0.554 0.000 0.853 290 D CB 0.042 40.138 40.800 -1.174 0.000 0.939 290 D HN 0.365 nan 8.370 nan 0.000 0.481 291 I N 0.394 120.802 120.570 -0.271 0.000 2.296 291 I HA -0.127 4.045 4.170 0.003 0.000 0.242 291 I C 2.167 178.374 176.117 0.150 0.000 1.087 291 I CA 0.689 62.022 61.300 0.054 0.000 1.393 291 I CB 0.037 37.990 38.000 -0.078 0.000 1.093 291 I HN -0.204 nan 8.210 nan 0.000 0.421 292 K N 0.681 120.986 120.400 -0.158 0.000 2.280 292 K HA -0.082 4.240 4.320 0.003 0.000 0.202 292 K C 1.266 177.987 176.600 0.202 0.000 1.047 292 K CA 0.966 57.121 56.287 -0.220 0.000 0.942 292 K CB -0.078 31.937 32.500 -0.808 0.000 0.739 292 K HN 0.241 nan 8.250 nan 0.000 0.457 293 N N -0.188 118.600 118.700 0.147 0.000 2.280 293 N HA -0.065 4.677 4.740 0.003 0.000 0.192 293 N C -0.000 175.665 175.510 0.259 0.000 1.109 293 N CA 0.148 53.305 53.050 0.177 0.000 0.855 293 N CB 0.091 38.611 38.487 0.055 0.000 0.974 293 N HN 0.242 nan 8.380 nan 0.000 0.482 294 H N 1.683 120.941 119.070 0.313 0.000 2.929 294 H HA -0.026 4.532 4.556 0.003 0.000 0.358 294 H C 1.101 176.625 175.328 0.326 0.000 1.111 294 H CA 0.902 57.166 56.048 0.360 0.000 1.409 294 H CB 1.153 31.212 29.762 0.496 0.000 1.373 294 H HN -0.033 nan 8.280 nan 0.000 0.610 295 K N 3.092 123.324 120.400 -0.280 0.000 2.211 295 K HA -0.189 4.133 4.320 0.003 0.000 0.204 295 K C 1.900 178.574 176.600 0.122 0.000 1.047 295 K CA 1.261 57.508 56.287 -0.067 0.000 0.935 295 K CB -0.117 32.286 32.500 -0.161 0.000 0.728 295 K HN 0.630 nan 8.250 nan 0.000 0.452 296 W N 0.054 121.432 121.300 0.129 0.000 2.425 296 W HA -0.096 4.566 4.660 0.003 0.000 0.277 296 W C 0.592 176.994 176.519 -0.195 0.000 1.231 296 W CA 0.983 58.301 57.345 -0.044 0.000 1.248 296 W CB 0.027 29.423 29.460 -0.107 0.000 1.117 296 W HN -0.029 nan 8.180 nan 0.000 0.568 297 F N -0.100 119.972 119.950 0.204 0.000 2.641 297 F HA 0.308 4.837 4.527 0.004 0.000 0.302 297 F C 2.003 177.795 175.800 -0.012 0.000 1.098 297 F CA 0.396 58.412 58.000 0.025 0.000 1.318 297 F CB -0.926 38.276 39.000 0.337 0.000 1.035 297 F HN -0.073 nan 8.300 nan 0.000 0.551 298 A N -0.017 122.868 122.820 0.108 0.000 1.972 298 A HA -0.189 4.133 4.320 0.003 0.000 0.219 298 A C 2.288 179.870 177.584 -0.004 0.000 1.169 298 A CA 2.215 54.294 52.037 0.070 0.000 0.635 298 A CB -1.133 17.886 19.000 0.031 0.000 0.810 298 A HN 0.375 nan 8.150 nan 0.000 0.446 299 T N -3.120 111.384 114.554 -0.084 0.000 3.113 299 T HA 0.069 4.421 4.350 0.003 0.000 0.256 299 T C 0.683 175.292 174.700 -0.151 0.000 1.131 299 T CA 0.854 62.885 62.100 -0.114 0.000 1.074 299 T CB -0.627 68.150 68.868 -0.152 0.000 0.944 299 T HN 0.222 nan 8.240 nan 0.000 0.516 300 T N 3.644 118.077 114.554 -0.202 0.000 2.779 300 T HA 0.225 4.577 4.350 0.003 0.000 0.296 300 T C -0.429 174.028 174.700 -0.405 0.000 0.938 300 T CA -0.365 61.493 62.100 -0.403 0.000 1.119 300 T CB 0.784 69.212 68.868 -0.733 0.000 0.891 300 T HN 0.229 nan 8.240 nan 0.000 0.526 301 D N 2.199 122.430 120.400 -0.281 0.000 2.380 301 D HA 0.179 4.821 4.640 0.003 0.000 0.230 301 D C 0.124 176.349 176.300 -0.124 0.000 1.154 301 D CA -0.789 53.135 54.000 -0.127 0.000 0.859 301 D CB 0.438 41.213 40.800 -0.042 0.000 1.045 301 D HN 0.587 nan 8.370 nan 0.000 0.495 302 W N 2.997 124.320 121.300 0.038 0.000 2.436 302 W HA 0.062 4.724 4.660 0.003 0.000 0.284 302 W C 1.975 178.545 176.519 0.085 0.000 1.225 302 W CA -0.079 57.293 57.345 0.046 0.000 1.271 302 W CB -0.125 29.343 29.460 0.013 0.000 1.114 302 W HN 0.447 nan 8.180 nan 0.000 0.559 303 I N -0.172 120.554 120.570 0.260 0.000 2.406 303 I HA -0.155 4.017 4.170 0.003 0.000 0.249 303 I C 2.549 178.778 176.117 0.185 0.000 1.122 303 I CA 1.173 62.586 61.300 0.189 0.000 1.431 303 I CB -0.672 37.391 38.000 0.105 0.000 1.087 303 I HN -0.068 nan 8.210 nan 0.000 0.424 304 A N 1.045 123.943 122.820 0.130 0.000 1.933 304 A HA -0.160 4.162 4.320 0.003 0.000 0.218 304 A C 2.255 179.930 177.584 0.152 0.000 1.175 304 A CA 1.283 53.383 52.037 0.106 0.000 0.628 304 A CB -0.578 18.460 19.000 0.063 0.000 0.814 304 A HN 0.272 nan 8.150 nan 0.000 0.444 305 I N -1.441 119.231 120.570 0.171 0.000 2.127 305 I HA -0.257 3.915 4.170 0.003 0.000 0.241 305 I C 2.415 178.745 176.117 0.355 0.000 1.075 305 I CA 1.832 63.279 61.300 0.245 0.000 1.334 305 I CB -1.523 36.537 38.000 0.099 0.000 1.040 305 I HN 0.589 nan 8.210 nan 0.000 0.405 306 Y N 1.966 122.396 120.300 0.216 0.000 2.151 306 Y HA -0.283 4.269 4.550 0.003 0.000 0.284 306 Y C 2.630 178.465 175.900 -0.108 0.000 1.166 306 Y CA 1.903 60.057 58.100 0.089 0.000 1.163 306 Y CB -0.233 38.219 38.460 -0.014 0.000 0.974 306 Y HN 0.267 nan 8.280 nan 0.000 0.511 307 Q N -0.024 119.741 119.800 -0.057 0.000 2.451 307 Q HA 0.027 4.369 4.340 0.003 0.000 0.206 307 Q C 0.052 175.918 176.000 -0.224 0.000 0.947 307 Q CA 0.614 56.311 55.803 -0.177 0.000 0.937 307 Q CB 0.191 28.918 28.738 -0.018 0.000 1.025 307 Q HN 0.454 nan 8.270 nan 0.000 0.511 308 R N -0.645 119.751 120.500 -0.172 0.000 3.656 308 R HA -0.202 4.140 4.340 0.003 0.000 0.297 308 R C 0.303 176.567 176.300 -0.060 0.000 1.166 308 R CA 0.769 56.668 56.100 -0.335 0.000 0.799 308 R CB -1.708 28.116 30.300 -0.794 0.000 1.285 308 R HN 0.158 nan 8.270 nan 0.000 0.477 309 K N 0.172 120.606 120.400 0.057 0.000 2.379 309 K HA 0.125 4.447 4.320 0.003 0.000 0.194 309 K C 0.488 177.155 176.600 0.111 0.000 1.031 309 K CA 0.355 56.677 56.287 0.059 0.000 1.037 309 K CB 0.715 33.233 32.500 0.029 0.000 0.824 309 K HN -0.028 nan 8.250 nan 0.000 0.516 310 V N 2.873 122.919 119.914 0.220 0.000 2.555 310 V HA 0.013 4.135 4.120 0.003 0.000 0.286 310 V C 0.203 176.387 176.094 0.151 0.000 1.044 310 V CA -0.198 62.204 62.300 0.170 0.000 1.026 310 V CB 0.925 32.879 31.823 0.217 0.000 0.981 310 V HN 0.159 nan 8.190 nan 0.000 0.480 311 E N 2.986 123.166 120.200 -0.033 0.000 2.360 311 E HA 0.482 4.834 4.350 0.003 0.000 0.269 311 E C 0.262 176.624 176.600 -0.396 0.000 1.022 311 E CA 0.090 56.416 56.400 -0.124 0.000 0.887 311 E CB 0.898 30.517 29.700 -0.133 0.000 0.990 311 E HN 0.869 nan 8.360 nan 0.000 0.426 312 A N 4.740 127.257 122.820 -0.505 0.000 2.354 312 A HA 0.317 4.639 4.320 0.003 0.000 0.269 312 A C -1.403 175.723 177.584 -0.764 0.000 1.109 312 A CA -1.075 50.364 52.037 -0.997 0.000 0.800 312 A CB 0.154 18.773 19.000 -0.636 0.000 1.045 312 A HN 0.593 nan 8.150 nan 0.000 0.489 313 P HA 0.006 nan 4.420 nan 0.000 0.229 313 P C -0.200 176.810 177.300 -0.483 0.000 1.160 313 P CA 1.018 63.697 63.100 -0.702 0.000 0.777 313 P CB 0.081 31.209 31.700 -0.953 0.000 0.814 314 F N 0.459 120.031 119.950 -0.631 0.000 2.617 314 F HA 0.510 5.039 4.527 0.003 0.000 0.325 314 F C -1.177 174.467 175.800 -0.260 0.000 1.179 314 F CA -1.160 56.608 58.000 -0.386 0.000 0.965 314 F CB 1.319 40.124 39.000 -0.325 0.000 1.232 314 F HN -0.392 nan 8.300 nan 0.000 0.461 315 I N 8.028 128.197 120.570 -0.668 0.000 2.389 315 I HA 0.381 4.553 4.170 0.003 0.000 0.288 315 I C -2.154 173.459 176.117 -0.841 0.000 0.999 315 I CA -1.986 58.954 61.300 -0.600 0.000 1.129 315 I CB 1.943 39.759 38.000 -0.307 0.000 1.288 315 I HN 0.408 nan 8.210 nan 0.000 0.444 316 P HA 0.209 nan 4.420 nan 0.000 0.279 316 P C -1.385 175.783 177.300 -0.220 0.000 1.239 316 P CA -0.707 61.999 63.100 -0.656 0.000 0.789 316 P CB 0.717 32.143 31.700 -0.457 0.000 0.933 317 K N 2.716 123.071 120.400 -0.075 0.000 2.349 317 K HA 0.459 4.781 4.320 0.003 0.000 0.288 317 K C -0.515 176.205 176.600 0.201 0.000 1.058 317 K CA -0.187 56.141 56.287 0.068 0.000 0.953 317 K CB -0.252 32.277 32.500 0.050 0.000 0.997 317 K HN 0.425 nan 8.250 nan 0.000 0.477 318 F N -0.062 119.875 119.950 -0.022 0.000 2.557 318 F HA 0.463 4.992 4.527 0.003 0.000 0.316 318 F C -1.104 174.703 175.800 0.013 0.000 1.141 318 F CA -1.491 56.516 58.000 0.012 0.000 0.922 318 F CB 1.964 40.973 39.000 0.015 0.000 1.194 318 F HN 0.449 nan 8.300 nan 0.000 0.443 319 K N 4.614 124.885 120.400 -0.214 0.000 2.265 319 K HA 0.568 4.890 4.320 0.003 0.000 0.242 319 K C 0.100 176.475 176.600 -0.376 0.000 1.137 319 K CA -0.018 56.089 56.287 -0.300 0.000 1.082 319 K CB 0.346 32.778 32.500 -0.113 0.000 1.731 319 K HN 1.218 nan 8.250 nan 0.000 0.392 320 G N 3.104 111.452 108.800 -0.753 0.000 2.690 320 G HA2 -0.157 3.805 3.960 0.003 0.000 0.686 320 G HA3 -0.157 3.805 3.960 0.003 0.000 0.686 320 G C -2.969 171.795 174.900 -0.226 0.000 1.277 320 G CA -1.323 43.500 45.100 -0.462 0.000 0.799 320 G HN 0.270 nan 8.290 nan 0.000 0.613 321 P HA 0.417 nan 4.420 nan 0.000 0.272 321 P C 1.168 178.324 177.300 -0.239 0.000 1.223 321 P CA 1.601 64.742 63.100 0.069 0.000 0.784 321 P CB 0.857 32.604 31.700 0.078 0.000 0.923 322 G N 0.589 109.129 108.800 -0.434 0.000 2.162 322 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 322 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 322 G C 0.067 174.942 174.900 -0.042 0.000 0.976 322 G CA 0.387 45.161 45.100 -0.544 0.000 0.655 322 G HN 0.744 nan 8.290 nan 0.000 0.533 323 D N 0.412 120.896 120.400 0.139 0.000 2.302 323 D HA 0.548 5.190 4.640 0.003 0.000 0.248 323 D C 1.437 177.952 176.300 0.358 0.000 1.094 323 D CA 0.623 54.746 54.000 0.205 0.000 0.897 323 D CB 0.913 41.823 40.800 0.184 0.000 1.200 323 D HN 0.343 nan 8.370 nan 0.000 0.429 324 T N -0.853 113.889 114.554 0.313 0.000 3.252 324 T HA 0.106 4.458 4.350 0.003 0.000 0.286 324 T C 1.273 176.241 174.700 0.447 0.000 1.013 324 T CA 0.147 62.512 62.100 0.441 0.000 0.914 324 T CB -0.459 68.555 68.868 0.242 0.000 1.131 324 T HN 0.244 nan 8.240 nan 0.000 0.529 325 S N 1.554 117.451 115.700 0.329 0.000 2.489 325 S HA -0.018 4.454 4.470 0.003 0.000 0.228 325 S C 1.503 176.235 174.600 0.220 0.000 0.995 325 S CA 0.116 58.458 58.200 0.237 0.000 0.934 325 S CB -0.539 62.767 63.200 0.177 0.000 0.771 325 S HN 0.438 nan 8.310 nan 0.000 0.522 326 N N 0.798 119.634 118.700 0.226 0.000 2.449 326 N HA 0.242 4.984 4.740 0.003 0.000 0.191 326 N C -1.011 174.400 175.510 -0.166 0.000 1.161 326 N CA 0.321 53.398 53.050 0.044 0.000 0.863 326 N CB -0.126 38.367 38.487 0.010 0.000 0.980 326 N HN 0.445 nan 8.380 nan 0.000 0.458 327 F N 0.446 120.496 119.950 0.167 0.000 2.508 327 F HA 0.281 4.810 4.527 0.003 0.000 0.325 327 F C 0.800 176.685 175.800 0.142 0.000 1.090 327 F CA -1.206 56.903 58.000 0.181 0.000 0.945 327 F CB 1.188 40.330 39.000 0.236 0.000 1.156 327 F HN -0.248 nan 8.300 nan 0.000 0.463 328 D N 1.413 121.990 120.400 0.295 0.000 2.362 328 D HA 0.046 4.688 4.640 0.003 0.000 0.238 328 D C -0.559 175.770 176.300 0.047 0.000 1.212 328 D CA 0.304 54.355 54.000 0.086 0.000 0.902 328 D CB 0.648 41.391 40.800 -0.095 0.000 1.180 328 D HN 0.398 nan 8.370 nan 0.000 0.445 329 D N 0.402 120.738 120.400 -0.105 0.000 2.175 329 D HA 0.272 4.914 4.640 0.003 0.000 0.248 329 D C -0.338 175.787 176.300 -0.292 0.000 1.047 329 D CA -0.013 53.953 54.000 -0.056 0.000 0.883 329 D CB 0.842 41.638 40.800 -0.006 0.000 1.180 329 D HN 0.253 nan 8.370 nan 0.000 0.438 330 Y N -0.188 120.147 120.300 0.059 0.000 2.602 330 Y HA 0.165 4.718 4.550 0.004 0.000 0.342 330 Y C 0.452 176.372 175.900 0.033 0.000 1.029 330 Y CA -1.192 56.934 58.100 0.043 0.000 1.080 330 Y CB 1.204 39.687 38.460 0.039 0.000 1.284 330 Y HN 0.237 nan 8.280 nan 0.000 0.485 331 E N 0.845 121.158 120.200 0.188 0.000 2.324 331 E HA 0.139 4.491 4.350 0.003 0.000 0.271 331 E C -1.002 175.662 176.600 0.106 0.000 1.028 331 E CA -0.556 55.912 56.400 0.113 0.000 0.890 331 E CB 0.591 30.343 29.700 0.087 0.000 1.004 331 E HN 0.284 nan 8.360 nan 0.000 0.431 332 E N 3.228 123.475 120.200 0.079 0.000 2.313 332 E HA 0.156 4.508 4.350 0.003 0.000 0.276 332 E C -0.369 176.257 176.600 0.044 0.000 1.031 332 E CA -0.047 56.389 56.400 0.060 0.000 0.857 332 E CB 1.040 30.771 29.700 0.052 0.000 1.040 332 E HN 0.555 nan 8.360 nan 0.000 0.408 333 E N 1.140 121.360 120.200 0.033 0.000 2.299 333 E HA 0.265 4.617 4.350 0.003 0.000 0.265 333 E C -0.624 175.990 176.600 0.023 0.000 0.911 333 E CA -0.869 55.546 56.400 0.025 0.000 0.789 333 E CB 1.745 31.456 29.700 0.018 0.000 1.246 333 E HN 0.244 nan 8.360 nan 0.000 0.427 334 E N 1.023 121.236 120.200 0.022 0.000 2.349 334 E HA 0.228 4.580 4.350 0.003 0.000 0.262 334 E C -0.920 175.695 176.600 0.024 0.000 1.088 334 E CA -0.269 56.145 56.400 0.024 0.000 0.899 334 E CB 0.717 30.431 29.700 0.023 0.000 1.044 334 E HN 0.332 nan 8.360 nan 0.000 0.420 335 I N 4.321 124.911 120.570 0.035 0.000 2.291 335 I HA 0.232 4.404 4.170 0.003 0.000 0.292 335 I C 0.302 176.445 176.117 0.043 0.000 1.064 335 I CA -0.195 61.133 61.300 0.047 0.000 1.269 335 I CB 0.473 38.524 38.000 0.085 0.000 1.418 335 I HN 0.249 nan 8.210 nan 0.000 0.485 336 R N 5.103 125.620 120.500 0.027 0.000 2.312 336 R HA 0.655 4.997 4.340 0.003 0.000 0.311 336 R C -0.610 175.706 176.300 0.027 0.000 1.004 336 R CA -0.510 55.604 56.100 0.024 0.000 0.902 336 R CB 1.864 32.172 30.300 0.013 0.000 1.073 336 R HN 0.360 nan 8.270 nan 0.000 0.457 340 N N 3.474 122.187 118.700 0.023 0.000 2.399 340 N HA 0.275 5.017 4.740 0.003 0.000 0.295 340 N C -0.865 174.660 175.510 0.025 0.000 1.048 340 N CA -0.338 52.726 53.050 0.023 0.000 0.886 340 N CB 2.316 40.814 38.487 0.018 0.000 1.185 340 N HN 0.292 nan 8.380 nan 0.000 0.487 341 E N 1.953 122.170 120.200 0.029 0.000 2.415 341 E HA -0.033 4.319 4.350 0.003 0.000 0.260 341 E C -0.604 176.014 176.600 0.030 0.000 1.016 341 E CA 0.018 56.438 56.400 0.033 0.000 0.924 341 E CB 0.401 30.125 29.700 0.040 0.000 0.961 341 E HN 0.146 nan 8.360 nan 0.000 0.459 342 K N 3.233 123.649 120.400 0.027 0.000 2.159 342 K HA 0.204 4.526 4.320 0.003 0.000 0.266 342 K C -0.117 176.521 176.600 0.064 0.000 0.975 342 K CA -0.622 55.684 56.287 0.032 0.000 0.865 342 K CB 1.288 33.798 32.500 0.016 0.000 1.087 342 K HN 0.724 nan 8.250 nan 0.000 0.446 343 C N 2.118 121.463 119.300 0.074 0.000 3.563 343 C HA -0.134 4.328 4.460 0.003 0.000 0.284 343 C C 1.937 177.010 174.990 0.140 0.000 1.356 343 C CA 0.333 59.416 59.018 0.109 0.000 2.166 343 C CB -2.531 25.332 27.740 0.205 0.000 1.399 343 C HN 1.077 nan 8.230 nan 0.000 0.583 344 G N 1.065 109.913 108.800 0.082 0.000 2.480 344 G HA2 -0.208 3.754 3.960 0.003 0.000 0.216 344 G HA3 -0.208 3.754 3.960 0.003 0.000 0.216 344 G C 1.468 176.405 174.900 0.062 0.000 1.200 344 G CA 1.135 46.283 45.100 0.080 0.000 0.782 344 G HN 0.730 nan 8.290 nan 0.000 0.554 345 K N 0.298 120.705 120.400 0.012 0.000 2.288 345 K HA 0.034 4.356 4.320 0.003 0.000 0.201 345 K C 2.376 178.929 176.600 -0.079 0.000 1.048 345 K CA 0.881 57.157 56.287 -0.020 0.000 0.956 345 K CB 0.059 32.543 32.500 -0.027 0.000 0.746 345 K HN 0.323 nan 8.250 nan 0.000 0.461 346 E N -0.226 119.879 120.200 -0.158 0.000 2.152 346 E HA -0.086 4.266 4.350 0.003 0.000 0.192 346 E C 0.367 176.601 176.600 -0.610 0.000 0.983 346 E CA 0.924 57.076 56.400 -0.414 0.000 0.818 346 E CB 0.136 29.499 29.700 -0.562 0.000 0.758 346 E HN 0.181 nan 8.360 nan 0.000 0.467 347 F N -0.286 119.658 119.950 -0.009 0.000 2.791 347 F HA 0.182 4.711 4.527 0.002 0.000 0.308 347 F C 1.509 177.348 175.800 0.064 0.000 1.138 347 F CA -0.295 57.715 58.000 0.017 0.000 1.294 347 F CB 0.264 39.226 39.000 -0.062 0.000 0.975 347 F HN -0.076 nan 8.300 nan 0.000 0.512 348 S N -0.181 115.596 115.700 0.128 0.000 2.400 348 S HA -0.275 4.197 4.470 0.003 0.000 0.232 348 S C 1.779 176.453 174.600 0.122 0.000 1.025 348 S CA 1.594 59.861 58.200 0.111 0.000 0.993 348 S CB -0.549 62.681 63.200 0.051 0.000 0.808 348 S HN 0.706 nan 8.310 nan 0.000 0.478 349 E N 0.046 120.313 120.200 0.112 0.000 2.371 349 E HA 0.098 4.450 4.350 0.003 0.000 0.194 349 E C 0.698 177.374 176.600 0.127 0.000 1.012 349 E CA -0.431 56.016 56.400 0.077 0.000 0.860 349 E CB -0.282 29.424 29.700 0.010 0.000 0.811 349 E HN 0.498 nan 8.360 nan 0.000 0.502 350 F N 0.000 119.998 119.950 0.079 0.000 2.286 350 F HA 0.000 4.530 4.527 0.005 0.000 0.279 350 F CA 0.000 58.045 58.000 0.076 0.000 1.383 350 F CB 0.000 39.065 39.000 0.108 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574