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 1qzr_1_A DATA FIRST_RESID 7 DATA SEQUENCE SASDKYQKIS QLEHILKRPD TYIGSVETQE QLQWIYDEET DCMIEKNVTI DATA SEQUENCE VPGLFKIFDE ILVNAADNKV RDPSMKRIDV NIHAEEHTIE VKNDGKGIPI DATA SEQUENCE EIHNKENIYI PEMIFGHLLT SSNYDDDEKK VTGGRNGYGA KLCNIFSTEF DATA SEQUENCE ILETADLNVG QKYVQKWENN MSICHPPKIT SYKKGPSYTK VTFKPDLTRF DATA SEQUENCE GMKELDNDIL GVMRRRVYDI NGSVRDINVY LNGKSLKIRN FKNYVELYLK DATA SEQUENCE SLXXXXXXXX XXXXXXXXXI PTILYERINN RWEVAFAVSD ISFQQISFVN DATA SEQUENCE SIATTMGGTH VNYITDQIVK KISEILKKXX XXXVKSFQIK NNMFIFINCL DATA SEQUENCE IENPAFTSQT KEQLTTRVKD FGSRCEIPLE YINKIMKTDL ATRMFEIADA DATA SEQUENCE NEEN 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.626 174.600 0.044 0.000 1.055 7 S CA 0.000 58.215 58.200 0.025 0.000 1.107 7 S CB 0.000 63.212 63.200 0.020 0.000 0.593 8 A N 3.756 126.628 122.820 0.087 0.000 1.892 8 A HA -0.011 4.308 4.320 -0.001 0.000 0.218 8 A C 2.272 179.992 177.584 0.226 0.000 1.188 8 A CA 2.515 54.667 52.037 0.192 0.000 0.631 8 A CB -1.161 17.951 19.000 0.186 0.000 0.822 8 A HN 0.991 nan 8.150 nan 0.000 0.447 9 S N -0.557 115.221 115.700 0.129 0.000 2.399 9 S HA -0.133 4.336 4.470 -0.001 0.000 0.231 9 S C 1.656 176.307 174.600 0.085 0.000 1.022 9 S CA 1.323 59.587 58.200 0.107 0.000 0.983 9 S CB -0.329 62.908 63.200 0.062 0.000 0.803 9 S HN 0.594 nan 8.310 nan 0.000 0.480 10 D N 0.611 121.042 120.400 0.051 0.000 2.213 10 D HA 0.016 4.655 4.640 -0.001 0.000 0.205 10 D C 1.952 178.242 176.300 -0.016 0.000 0.961 10 D CA 0.765 54.776 54.000 0.018 0.000 0.853 10 D CB -0.013 40.791 40.800 0.005 0.000 0.967 10 D HN 0.232 nan 8.370 nan 0.000 0.496 11 K N -0.651 119.715 120.400 -0.058 0.000 2.062 11 K HA -0.086 4.233 4.320 -0.001 0.000 0.205 11 K C -0.089 176.319 176.600 -0.319 0.000 1.051 11 K CA 0.756 56.903 56.287 -0.234 0.000 0.941 11 K CB -0.050 32.221 32.500 -0.382 0.000 0.719 11 K HN 0.023 nan 8.250 nan 0.000 0.440 12 Y N 1.651 121.956 120.300 0.009 0.000 2.353 12 Y HA 0.346 4.896 4.550 -0.001 0.000 0.340 12 Y C -0.451 175.455 175.900 0.010 0.000 0.972 12 Y CA -0.641 57.464 58.100 0.009 0.000 1.157 12 Y CB 1.434 39.898 38.460 0.007 0.000 1.157 12 Y HN -0.007 nan 8.280 nan 0.000 0.495 13 Q N 2.797 122.674 119.800 0.128 0.000 2.365 13 Q HA 0.418 4.757 4.340 -0.001 0.000 0.269 13 Q C -1.028 175.018 176.000 0.075 0.000 1.061 13 Q CA -1.246 54.606 55.803 0.081 0.000 0.816 13 Q CB 2.889 31.657 28.738 0.050 0.000 1.325 13 Q HN 0.517 nan 8.270 nan 0.000 0.446 14 K N 3.351 123.786 120.400 0.058 0.000 2.206 14 K HA 0.598 4.917 4.320 -0.001 0.000 0.264 14 K C -0.967 175.656 176.600 0.039 0.000 0.967 14 K CA -0.452 55.860 56.287 0.043 0.000 0.844 14 K CB 0.852 33.372 32.500 0.033 0.000 1.099 14 K HN 0.665 nan 8.250 nan 0.000 0.441 15 I N -0.122 120.472 120.570 0.039 0.000 3.002 15 I HA 0.506 4.676 4.170 -0.001 0.000 0.310 15 I C -0.208 175.933 176.117 0.041 0.000 1.087 15 I CA -0.976 60.351 61.300 0.046 0.000 1.017 15 I CB 2.085 40.129 38.000 0.074 0.000 1.226 15 I HN 0.649 nan 8.210 nan 0.000 0.443 16 S N 2.040 117.764 115.700 0.039 0.000 2.603 16 S HA 0.146 4.616 4.470 -0.001 0.000 0.268 16 S C 0.786 175.422 174.600 0.059 0.000 1.317 16 S CA -0.115 58.106 58.200 0.034 0.000 1.012 16 S CB 1.614 64.823 63.200 0.016 0.000 0.926 16 S HN 0.926 nan 8.310 nan 0.000 0.539 17 Q N 0.601 120.436 119.800 0.059 0.000 2.124 17 Q HA -0.085 4.254 4.340 -0.001 0.000 0.202 17 Q C 1.770 177.801 176.000 0.050 0.000 0.977 17 Q CA 1.428 57.291 55.803 0.099 0.000 0.850 17 Q CB -0.395 28.409 28.738 0.110 0.000 0.901 17 Q HN 0.878 nan 8.270 nan 0.000 0.429 18 L N 0.248 121.466 121.223 -0.010 0.000 2.046 18 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 18 L C 2.270 179.085 176.870 -0.092 0.000 1.077 18 L CA 1.437 56.227 54.840 -0.083 0.000 0.747 18 L CB -0.340 41.664 42.059 -0.091 0.000 0.896 18 L HN 0.281 nan 8.230 nan 0.000 0.432 19 E N -1.100 119.082 120.200 -0.030 0.000 2.106 19 E HA -0.249 4.100 4.350 -0.001 0.000 0.192 19 E C 2.119 178.727 176.600 0.013 0.000 0.984 19 E CA 0.903 57.291 56.400 -0.020 0.000 0.806 19 E CB -0.148 29.560 29.700 0.014 0.000 0.750 19 E HN 0.481 nan 8.360 nan 0.000 0.458 20 H N 0.661 119.717 119.070 -0.024 0.000 2.353 20 H HA -0.093 4.462 4.556 -0.001 0.000 0.300 20 H C 2.140 177.470 175.328 0.003 0.000 1.090 20 H CA 1.269 57.338 56.048 0.035 0.000 1.327 20 H CB 0.081 29.910 29.762 0.112 0.000 1.383 20 H HN 0.138 nan 8.280 nan 0.000 0.508 21 I N 0.689 121.120 120.570 -0.232 0.000 2.163 21 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 21 I C 2.570 178.573 176.117 -0.190 0.000 1.085 21 I CA 1.031 62.014 61.300 -0.528 0.000 1.347 21 I CB -0.181 37.435 38.000 -0.640 0.000 1.044 21 I HN 0.222 nan 8.210 nan 0.000 0.408 22 L N 0.213 121.301 121.223 -0.225 0.000 2.156 22 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 22 L C 2.576 179.410 176.870 -0.060 0.000 1.095 22 L CA 1.160 55.883 54.840 -0.195 0.000 0.770 22 L CB -0.530 41.366 42.059 -0.272 0.000 0.914 22 L HN 0.213 nan 8.230 nan 0.000 0.439 23 K N 0.261 120.614 120.400 -0.079 0.000 2.103 23 K HA -0.055 4.264 4.320 -0.001 0.000 0.204 23 K C 0.375 176.943 176.600 -0.054 0.000 1.052 23 K CA 0.891 57.147 56.287 -0.052 0.000 0.945 23 K CB 0.416 32.895 32.500 -0.035 0.000 0.722 23 K HN 0.073 nan 8.250 nan 0.000 0.443 24 R N 0.242 120.669 120.500 -0.121 0.000 2.644 24 R HA 0.190 4.529 4.340 -0.001 0.000 0.271 24 R C -2.490 173.845 176.300 0.057 0.000 1.687 24 R CA -1.594 54.448 56.100 -0.096 0.000 1.655 24 R CB 1.176 31.317 30.300 -0.265 0.000 1.285 24 R HN 0.105 nan 8.270 nan 0.000 0.643 25 P HA -0.064 nan 4.420 nan 0.000 0.223 25 P C 0.360 177.764 177.300 0.174 0.000 1.151 25 P CA 0.905 64.136 63.100 0.218 0.000 0.787 25 P CB 0.454 32.206 31.700 0.087 0.000 0.788 26 D N -0.761 119.689 120.400 0.084 0.000 2.116 26 D HA -0.166 4.474 4.640 -0.001 0.000 0.193 26 D C 1.839 178.129 176.300 -0.016 0.000 0.998 26 D CA 2.131 56.147 54.000 0.028 0.000 0.836 26 D CB -0.838 39.971 40.800 0.014 0.000 0.951 26 D HN 0.262 nan 8.370 nan 0.000 0.449 27 T N -2.700 111.800 114.554 -0.090 0.000 3.113 27 T HA -0.031 4.318 4.350 -0.001 0.000 0.256 27 T C 1.403 175.906 174.700 -0.328 0.000 1.131 27 T CA 0.427 62.389 62.100 -0.230 0.000 1.074 27 T CB -0.298 68.381 68.868 -0.316 0.000 0.944 27 T HN 0.204 nan 8.240 nan 0.000 0.516 28 Y N 1.578 121.849 120.300 -0.048 0.000 2.266 28 Y HA 0.404 4.953 4.550 -0.001 0.000 0.294 28 Y C 2.147 178.004 175.900 -0.070 0.000 1.127 28 Y CA 0.210 58.273 58.100 -0.061 0.000 1.140 28 Y CB 0.135 38.605 38.460 0.016 0.000 1.071 28 Y HN 0.316 nan 8.280 nan 0.000 0.525 29 I N -3.459 117.158 120.570 0.079 0.000 4.338 29 I HA 0.713 4.882 4.170 -0.001 0.000 0.329 29 I C 0.748 176.844 176.117 -0.036 0.000 1.378 29 I CA 0.183 61.465 61.300 -0.029 0.000 1.170 29 I CB 0.666 38.575 38.000 -0.151 0.000 1.206 29 I HN 0.175 nan 8.210 nan 0.000 0.432 30 G N 1.720 110.513 108.800 -0.013 0.000 2.660 30 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.247 30 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.247 30 G C -0.460 174.450 174.900 0.016 0.000 1.328 30 G CA -0.153 44.947 45.100 0.000 0.000 0.884 30 G HN 0.457 nan 8.290 nan 0.000 0.531 31 S N -1.147 114.573 115.700 0.033 0.000 2.562 31 S HA 0.360 4.830 4.470 -0.001 0.000 0.281 31 S C 1.634 176.283 174.600 0.081 0.000 1.333 31 S CA 0.518 58.747 58.200 0.048 0.000 1.052 31 S CB 0.951 64.178 63.200 0.045 0.000 0.884 31 S HN 2.044 nan 8.310 nan 0.000 0.506 32 V N 1.410 121.382 119.914 0.097 0.000 3.444 32 V HA 0.460 4.579 4.120 -0.001 0.000 0.308 32 V C 0.255 176.435 176.094 0.144 0.000 1.371 32 V CA -0.260 62.146 62.300 0.176 0.000 1.141 32 V CB -0.573 31.330 31.823 0.133 0.000 1.037 32 V HN 0.637 nan 8.190 nan 0.000 0.433 33 E N 2.066 122.322 120.200 0.093 0.000 2.248 33 E HA 0.373 4.722 4.350 -0.001 0.000 0.272 33 E C 0.296 176.934 176.600 0.063 0.000 1.008 33 E CA 0.092 56.535 56.400 0.071 0.000 0.856 33 E CB 1.609 31.338 29.700 0.048 0.000 1.120 33 E HN 0.543 nan 8.360 nan 0.000 0.397 34 T N 0.585 115.169 114.554 0.050 0.000 2.916 34 T HA 0.172 4.522 4.350 -0.001 0.000 0.303 34 T C 0.086 174.800 174.700 0.023 0.000 1.025 34 T CA -0.676 61.443 62.100 0.032 0.000 1.142 34 T CB 0.591 69.472 68.868 0.022 0.000 0.947 34 T HN 0.159 nan 8.240 nan 0.000 0.544 35 Q N 1.705 121.515 119.800 0.016 0.000 2.356 35 Q HA 0.343 4.682 4.340 -0.001 0.000 0.270 35 Q C -0.559 175.440 176.000 -0.002 0.000 1.058 35 Q CA -0.646 55.164 55.803 0.012 0.000 0.802 35 Q CB 2.428 31.179 28.738 0.022 0.000 1.303 35 Q HN 0.744 nan 8.270 nan 0.000 0.444 36 E N 2.463 122.660 120.200 -0.006 0.000 2.259 36 E HA 0.227 4.577 4.350 -0.001 0.000 0.281 36 E C -0.572 176.017 176.600 -0.018 0.000 1.037 36 E CA -0.004 56.386 56.400 -0.017 0.000 0.854 36 E CB 1.030 30.718 29.700 -0.019 0.000 1.051 36 E HN 0.389 nan 8.360 nan 0.000 0.409 37 Q N 1.670 121.453 119.800 -0.029 0.000 2.379 37 Q HA 0.371 4.710 4.340 -0.001 0.000 0.278 37 Q C -1.151 174.816 176.000 -0.056 0.000 1.068 37 Q CA -1.084 54.701 55.803 -0.029 0.000 0.816 37 Q CB 2.117 30.850 28.738 -0.009 0.000 1.387 37 Q HN 0.272 nan 8.270 nan 0.000 0.413 38 L N 2.366 123.547 121.223 -0.071 0.000 2.278 38 L HA 0.252 4.592 4.340 -0.001 0.000 0.287 38 L C -0.929 175.863 176.870 -0.130 0.000 1.072 38 L CA 0.652 55.417 54.840 -0.126 0.000 0.819 38 L CB 0.494 42.461 42.059 -0.153 0.000 1.176 38 L HN 0.481 nan 8.230 nan 0.000 0.435 39 Q N 3.807 123.520 119.800 -0.145 0.000 2.375 39 Q HA 0.245 4.584 4.340 -0.001 0.000 0.271 39 Q C -1.503 174.442 176.000 -0.092 0.000 1.074 39 Q CA -0.526 55.240 55.803 -0.062 0.000 0.808 39 Q CB 1.767 30.496 28.738 -0.016 0.000 1.327 39 Q HN 0.597 nan 8.270 nan 0.000 0.441 40 W N 2.558 123.921 121.300 0.105 0.000 2.266 40 W HA 0.299 4.958 4.660 -0.001 0.000 0.317 40 W C 0.063 176.616 176.519 0.057 0.000 1.310 40 W CA -0.156 57.256 57.345 0.111 0.000 1.207 40 W CB 0.587 30.202 29.460 0.257 0.000 1.199 40 W HN 0.283 nan 8.180 nan 0.000 0.544 41 I N 3.728 124.433 120.570 0.226 0.000 2.545 41 I HA 0.109 4.278 4.170 -0.001 0.000 0.292 41 I C -0.861 175.287 176.117 0.053 0.000 1.040 41 I CA -1.934 59.432 61.300 0.110 0.000 1.068 41 I CB 1.266 39.279 38.000 0.021 0.000 1.251 41 I HN 0.326 nan 8.210 nan 0.000 0.424 42 Y N 4.528 124.763 120.300 -0.108 0.000 2.480 42 Y HA 0.179 4.728 4.550 -0.001 0.000 0.341 42 Y C 0.117 175.923 175.900 -0.157 0.000 1.031 42 Y CA -0.056 57.889 58.100 -0.258 0.000 1.295 42 Y CB 0.420 38.556 38.460 -0.540 0.000 1.162 42 Y HN 0.529 nan 8.280 nan 0.000 0.523 43 D N 5.242 125.282 120.400 -0.599 0.000 2.313 43 D HA 0.043 4.682 4.640 -0.001 0.000 0.239 43 D C 0.823 176.787 176.300 -0.560 0.000 1.142 43 D CA -0.246 53.506 54.000 -0.414 0.000 0.847 43 D CB 0.895 41.526 40.800 -0.282 0.000 1.082 43 D HN 0.723 nan 8.370 nan 0.000 0.480 44 E N 2.442 122.505 120.200 -0.229 0.000 2.285 44 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 44 E C 1.465 178.021 176.600 -0.073 0.000 0.997 44 E CA 0.911 57.274 56.400 -0.062 0.000 0.845 44 E CB -0.447 29.329 29.700 0.127 0.000 0.782 44 E HN 0.571 nan 8.360 nan 0.000 0.491 45 E N 1.507 121.653 120.200 -0.090 0.000 2.208 45 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 45 E C 1.924 178.471 176.600 -0.089 0.000 0.988 45 E CA 1.880 58.239 56.400 -0.068 0.000 0.828 45 E CB -1.018 28.648 29.700 -0.058 0.000 0.763 45 E HN 0.631 nan 8.360 nan 0.000 0.478 46 T N -1.472 112.995 114.554 -0.145 0.000 3.040 46 T HA 0.313 4.662 4.350 -0.001 0.000 0.266 46 T C 0.834 175.417 174.700 -0.194 0.000 1.005 46 T CA 0.711 62.724 62.100 -0.146 0.000 0.906 46 T CB 0.275 69.058 68.868 -0.140 0.000 1.082 46 T HN 0.147 nan 8.240 nan 0.000 0.531 47 D N 1.149 121.379 120.400 -0.283 0.000 2.699 47 D HA -0.144 4.495 4.640 -0.001 0.000 0.239 47 D C 0.154 176.215 176.300 -0.399 0.000 1.136 47 D CA 1.133 54.946 54.000 -0.311 0.000 0.668 47 D CB -1.899 38.856 40.800 -0.074 0.000 1.060 47 D HN 0.927 nan 8.370 nan 0.000 0.429 48 C N -2.342 116.582 119.300 -0.628 0.000 3.311 48 C HA 0.726 5.185 4.460 -0.001 0.000 0.325 48 C C 0.205 174.883 174.990 -0.520 0.000 1.352 48 C CA -1.286 57.454 59.018 -0.464 0.000 1.308 48 C CB 1.335 28.915 27.740 -0.266 0.000 1.619 48 C HN 0.174 nan 8.230 nan 0.000 0.469 49 M N 2.275 121.615 119.600 -0.434 0.000 2.200 49 M HA 0.475 4.955 4.480 -0.001 0.000 0.355 49 M C -0.328 176.002 176.300 0.050 0.000 1.283 49 M CA 0.140 55.253 55.300 -0.311 0.000 1.124 49 M CB 0.145 32.225 32.600 -0.867 0.000 1.625 49 M HN 0.660 nan 8.290 nan 0.000 0.463 50 I N 1.395 122.049 120.570 0.140 0.000 2.545 50 I HA 0.316 4.485 4.170 -0.001 0.000 0.292 50 I C 0.072 176.168 176.117 -0.035 0.000 1.040 50 I CA -0.711 60.647 61.300 0.095 0.000 1.068 50 I CB 2.464 40.438 38.000 -0.044 0.000 1.251 50 I HN 0.603 nan 8.210 nan 0.000 0.424 51 E N 4.461 124.406 120.200 -0.425 0.000 2.229 51 E HA 0.514 4.863 4.350 -0.001 0.000 0.283 51 E C -0.404 175.983 176.600 -0.356 0.000 1.030 51 E CA -0.248 55.715 56.400 -0.729 0.000 0.836 51 E CB 1.211 30.210 29.700 -1.170 0.000 1.068 51 E HN 0.634 nan 8.360 nan 0.000 0.401 52 K N 2.989 123.225 120.400 -0.274 0.000 2.469 52 K HA 0.338 4.657 4.320 -0.001 0.000 0.254 52 K C -0.714 175.798 176.600 -0.147 0.000 0.939 52 K CA -0.833 55.353 56.287 -0.169 0.000 0.812 52 K CB 1.120 33.550 32.500 -0.116 0.000 1.301 52 K HN 0.503 nan 8.250 nan 0.000 0.433 53 N N 1.766 120.397 118.700 -0.114 0.000 2.411 53 N HA 0.381 5.120 4.740 -0.001 0.000 0.259 53 N C -0.190 175.275 175.510 -0.075 0.000 1.103 53 N CA -0.014 52.982 53.050 -0.091 0.000 0.954 53 N CB 1.294 39.736 38.487 -0.075 0.000 1.085 53 N HN 0.677 nan 8.380 nan 0.000 0.485 54 V N -0.156 119.715 119.914 -0.072 0.000 3.001 54 V HA 0.673 4.792 4.120 -0.001 0.000 0.314 54 V C -0.003 176.059 176.094 -0.055 0.000 1.099 54 V CA -0.702 61.558 62.300 -0.067 0.000 0.989 54 V CB 2.080 33.854 31.823 -0.081 0.000 1.040 54 V HN 0.401 nan 8.190 nan 0.000 0.434 55 T N 4.533 119.057 114.554 -0.051 0.000 2.791 55 T HA 0.776 5.126 4.350 -0.001 0.000 0.288 55 T C -0.357 174.315 174.700 -0.046 0.000 0.999 55 T CA -0.057 62.020 62.100 -0.038 0.000 0.952 55 T CB 0.554 69.406 68.868 -0.027 0.000 0.938 55 T HN 1.022 nan 8.240 nan 0.000 0.444 56 I N -0.328 120.217 120.570 -0.042 0.000 3.074 56 I HA 0.823 4.992 4.170 -0.001 0.000 0.310 56 I C -1.070 175.038 176.117 -0.016 0.000 1.153 56 I CA -1.473 59.795 61.300 -0.053 0.000 0.993 56 I CB 1.939 39.876 38.000 -0.105 0.000 1.237 56 I HN 0.174 nan 8.210 nan 0.000 0.443 57 V N 4.208 124.111 119.914 -0.020 0.000 2.348 57 V HA 0.286 4.405 4.120 -0.001 0.000 0.270 57 V C -1.606 174.496 176.094 0.014 0.000 1.037 57 V CA -1.165 61.143 62.300 0.012 0.000 0.872 57 V CB 0.831 32.670 31.823 0.026 0.000 1.002 57 V HN 0.731 nan 8.190 nan 0.000 0.464 58 P HA -0.104 nan 4.420 nan 0.000 0.216 58 P C 1.692 179.031 177.300 0.064 0.000 1.150 58 P CA 1.434 64.601 63.100 0.113 0.000 0.837 58 P CB 0.249 32.005 31.700 0.092 0.000 0.786 59 G N -0.076 108.739 108.800 0.024 0.000 2.422 59 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.218 59 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.218 59 G C 1.446 176.223 174.900 -0.204 0.000 1.146 59 G CA 0.514 45.611 45.100 -0.006 0.000 0.769 59 G HN 0.223 nan 8.290 nan 0.000 0.547 60 L N -0.361 120.506 121.223 -0.593 0.000 2.056 60 L HA 0.134 4.473 4.340 -0.001 0.000 0.207 60 L C 2.374 179.173 176.870 -0.117 0.000 1.078 60 L CA 1.437 55.773 54.840 -0.840 0.000 0.749 60 L CB -0.747 40.748 42.059 -0.940 0.000 0.901 60 L HN 0.180 nan 8.230 nan 0.000 0.433 61 F N 0.775 120.639 119.950 -0.143 0.000 2.134 61 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 61 F C 2.461 178.328 175.800 0.111 0.000 1.097 61 F CA 1.980 60.006 58.000 0.043 0.000 1.264 61 F CB -0.564 38.460 39.000 0.040 0.000 1.001 61 F HN 0.160 nan 8.300 nan 0.000 0.479 62 K N 1.354 121.742 120.400 -0.021 0.000 2.057 62 K HA -0.142 4.178 4.320 -0.001 0.000 0.207 62 K C 2.063 178.622 176.600 -0.068 0.000 1.049 62 K CA 2.082 58.287 56.287 -0.136 0.000 0.931 62 K CB -1.020 31.418 32.500 -0.102 0.000 0.714 62 K HN 0.544 nan 8.250 nan 0.000 0.440 63 I N -1.895 118.676 120.570 0.001 0.000 2.394 63 I HA -0.095 4.074 4.170 -0.001 0.000 0.251 63 I C 2.129 178.257 176.117 0.019 0.000 1.136 63 I CA 1.126 62.426 61.300 -0.001 0.000 1.425 63 I CB -0.517 37.513 38.000 0.051 0.000 1.079 63 I HN 0.009 nan 8.210 nan 0.000 0.425 64 F N 2.899 122.887 119.950 0.062 0.000 2.075 64 F HA -0.219 4.307 4.527 -0.001 0.000 0.297 64 F C 2.059 177.908 175.800 0.083 0.000 1.113 64 F CA 2.079 60.221 58.000 0.237 0.000 1.218 64 F CB -0.708 38.493 39.000 0.335 0.000 0.984 64 F HN 0.205 nan 8.300 nan 0.000 0.472 65 D N -0.039 120.226 120.400 -0.226 0.000 2.149 65 D HA -0.207 4.433 4.640 -0.001 0.000 0.198 65 D C 2.028 178.169 176.300 -0.264 0.000 0.990 65 D CA 1.610 55.383 54.000 -0.377 0.000 0.839 65 D CB -0.185 40.376 40.800 -0.398 0.000 0.948 65 D HN 0.348 nan 8.370 nan 0.000 0.460 66 E N -0.094 120.000 120.200 -0.177 0.000 2.085 66 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 66 E C 2.219 178.758 176.600 -0.103 0.000 0.994 66 E CA 0.642 56.964 56.400 -0.129 0.000 0.801 66 E CB -0.113 29.533 29.700 -0.090 0.000 0.743 66 E HN 0.462 nan 8.360 nan 0.000 0.453 67 I N 0.822 121.337 120.570 -0.093 0.000 2.353 67 I HA -0.169 4.000 4.170 -0.001 0.000 0.248 67 I C 2.541 178.621 176.117 -0.062 0.000 1.119 67 I CA 0.683 61.979 61.300 -0.006 0.000 1.417 67 I CB -1.103 36.958 38.000 0.101 0.000 1.078 67 I HN 0.080 nan 8.210 nan 0.000 0.421 68 L N 0.026 121.121 121.223 -0.213 0.000 2.017 68 L HA -0.194 4.146 4.340 -0.001 0.000 0.208 68 L C 2.638 179.421 176.870 -0.145 0.000 1.073 68 L CA 1.017 55.718 54.840 -0.233 0.000 0.745 68 L CB -0.543 41.263 42.059 -0.421 0.000 0.894 68 L HN 0.029 nan 8.230 nan 0.000 0.432 69 V N -0.054 119.770 119.914 -0.150 0.000 2.427 69 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 69 V C 2.181 178.227 176.094 -0.079 0.000 1.051 69 V CA 1.570 63.802 62.300 -0.114 0.000 1.048 69 V CB -0.717 31.031 31.823 -0.126 0.000 0.666 69 V HN 0.478 nan 8.190 nan 0.000 0.456 70 N N 0.793 119.457 118.700 -0.061 0.000 2.104 70 N HA -0.150 4.589 4.740 -0.001 0.000 0.190 70 N C 1.878 177.385 175.510 -0.005 0.000 1.024 70 N CA 1.745 54.779 53.050 -0.027 0.000 0.853 70 N CB -0.502 37.993 38.487 0.012 0.000 1.008 70 N HN 0.509 nan 8.380 nan 0.000 0.424 71 A N 0.787 123.606 122.820 -0.002 0.000 1.898 71 A HA 0.083 4.402 4.320 -0.001 0.000 0.216 71 A C 2.353 179.929 177.584 -0.014 0.000 1.181 71 A CA 1.812 53.854 52.037 0.008 0.000 0.620 71 A CB -0.856 18.151 19.000 0.013 0.000 0.819 71 A HN 0.303 nan 8.150 nan 0.000 0.442 72 A N 0.095 122.890 122.820 -0.042 0.000 1.933 72 A HA -0.200 4.120 4.320 -0.001 0.000 0.218 72 A C 1.706 179.262 177.584 -0.047 0.000 1.175 72 A CA 1.901 53.905 52.037 -0.054 0.000 0.628 72 A CB -0.621 18.330 19.000 -0.081 0.000 0.814 72 A HN 0.447 nan 8.150 nan 0.000 0.444 73 D N -0.400 119.973 120.400 -0.045 0.000 2.221 73 D HA -0.142 4.497 4.640 -0.001 0.000 0.204 73 D C 1.634 177.917 176.300 -0.028 0.000 0.982 73 D CA 1.268 55.243 54.000 -0.042 0.000 0.857 73 D CB -0.401 40.371 40.800 -0.047 0.000 0.934 73 D HN 0.512 nan 8.370 nan 0.000 0.475 74 N N 0.438 119.129 118.700 -0.015 0.000 2.381 74 N HA -0.144 4.595 4.740 -0.001 0.000 0.182 74 N C 1.483 176.990 175.510 -0.005 0.000 1.025 74 N CA 0.742 53.790 53.050 -0.003 0.000 0.888 74 N CB 0.080 38.576 38.487 0.014 0.000 0.965 74 N HN -0.072 nan 8.380 nan 0.000 0.438 75 K N -0.235 120.157 120.400 -0.013 0.000 2.148 75 K HA 0.025 4.344 4.320 -0.001 0.000 0.204 75 K C 1.474 178.063 176.600 -0.017 0.000 1.050 75 K CA 0.842 57.120 56.287 -0.014 0.000 0.942 75 K CB -0.261 32.225 32.500 -0.023 0.000 0.724 75 K HN -0.002 nan 8.250 nan 0.000 0.446 76 V N 1.313 121.213 119.914 -0.024 0.000 2.270 76 V HA -0.194 3.925 4.120 -0.001 0.000 0.245 76 V C 2.563 178.647 176.094 -0.017 0.000 1.043 76 V CA 2.183 64.469 62.300 -0.025 0.000 1.014 76 V CB -0.634 31.169 31.823 -0.033 0.000 0.645 76 V HN 0.459 nan 8.190 nan 0.000 0.447 77 R N 0.565 121.056 120.500 -0.015 0.000 2.115 77 R HA -0.127 4.212 4.340 -0.001 0.000 0.230 77 R C 0.422 176.720 176.300 -0.004 0.000 1.111 77 R CA 1.918 58.012 56.100 -0.010 0.000 0.976 77 R CB -0.030 30.262 30.300 -0.012 0.000 0.870 77 R HN 0.494 nan 8.270 nan 0.000 0.445 78 D N -0.211 120.189 120.400 -0.001 0.000 2.375 78 D HA 0.257 4.896 4.640 -0.001 0.000 0.259 78 D C -2.173 174.130 176.300 0.005 0.000 1.235 78 D CA -2.662 51.341 54.000 0.005 0.000 0.924 78 D CB 1.982 42.789 40.800 0.011 0.000 1.143 78 D HN -0.089 nan 8.370 nan 0.000 0.529 79 P HA -0.113 nan 4.420 nan 0.000 0.223 79 P C 1.187 178.492 177.300 0.008 0.000 1.144 79 P CA 0.855 63.957 63.100 0.003 0.000 0.783 79 P CB 0.222 31.924 31.700 0.003 0.000 0.771 80 S N -2.066 113.642 115.700 0.013 0.000 2.561 80 S HA -0.000 4.469 4.470 -0.001 0.000 0.225 80 S C 0.915 175.528 174.600 0.021 0.000 0.977 80 S CA -0.201 58.010 58.200 0.017 0.000 0.926 80 S CB -1.082 62.130 63.200 0.020 0.000 0.769 80 S HN 0.091 nan 8.310 nan 0.000 0.533 81 M N 1.631 121.244 119.600 0.020 0.000 2.260 81 M HA 0.138 4.617 4.480 -0.001 0.000 0.348 81 M C 0.428 176.742 176.300 0.024 0.000 1.342 81 M CA 0.613 55.928 55.300 0.025 0.000 1.040 81 M CB 0.537 33.151 32.600 0.022 0.000 1.810 81 M HN 0.090 nan 8.290 nan 0.000 0.453 82 K N 2.822 123.241 120.400 0.032 0.000 2.474 82 K HA 0.241 4.560 4.320 -0.001 0.000 0.204 82 K C -0.035 176.596 176.600 0.053 0.000 1.220 82 K CA 0.070 56.378 56.287 0.036 0.000 0.966 82 K CB 0.894 33.416 32.500 0.036 0.000 1.049 82 K HN 0.635 nan 8.250 nan 0.000 0.554 83 R N 1.097 121.631 120.500 0.056 0.000 2.564 83 R HA 0.447 4.786 4.340 -0.001 0.000 0.284 83 R C -1.686 174.660 176.300 0.075 0.000 1.031 83 R CA -0.413 55.739 56.100 0.088 0.000 0.904 83 R CB 1.194 31.530 30.300 0.060 0.000 1.199 83 R HN -0.062 nan 8.270 nan 0.000 0.443 84 I N 3.207 123.837 120.570 0.100 0.000 2.436 84 I HA 0.315 4.484 4.170 -0.001 0.000 0.289 84 I C -0.768 175.423 176.117 0.122 0.000 1.010 84 I CA -0.757 60.590 61.300 0.078 0.000 1.098 84 I CB 2.182 40.203 38.000 0.035 0.000 1.266 84 I HN 0.486 nan 8.210 nan 0.000 0.434 85 D N 6.091 126.545 120.400 0.090 0.000 2.278 85 D HA 0.426 5.065 4.640 -0.001 0.000 0.245 85 D C -0.923 175.426 176.300 0.081 0.000 1.052 85 D CA -0.244 53.812 54.000 0.093 0.000 0.834 85 D CB 3.185 44.003 40.800 0.029 0.000 1.194 85 D HN 0.070 nan 8.370 nan 0.000 0.481 86 V N 3.556 123.521 119.914 0.086 0.000 2.407 86 V HA 0.267 4.386 4.120 -0.001 0.000 0.291 86 V C -0.335 175.778 176.094 0.032 0.000 1.018 86 V CA -0.887 61.473 62.300 0.101 0.000 0.842 86 V CB 1.598 33.526 31.823 0.175 0.000 0.996 86 V HN 0.405 nan 8.190 nan 0.000 0.426 87 N N 5.317 124.003 118.700 -0.023 0.000 2.417 87 N HA 0.600 5.339 4.740 -0.001 0.000 0.274 87 N C -0.880 174.436 175.510 -0.324 0.000 0.987 87 N CA -0.285 52.654 53.050 -0.185 0.000 0.912 87 N CB 2.497 40.885 38.487 -0.165 0.000 1.177 87 N HN 0.543 nan 8.380 nan 0.000 0.490 88 I N 2.675 123.015 120.570 -0.383 0.000 2.355 88 I HA 0.168 4.338 4.170 -0.001 0.000 0.288 88 I C -0.158 175.707 176.117 -0.421 0.000 0.999 88 I CA -0.606 60.485 61.300 -0.350 0.000 1.163 88 I CB 0.848 38.702 38.000 -0.244 0.000 1.316 88 I HN 0.257 nan 8.210 nan 0.000 0.454 89 H N 6.468 125.504 119.070 -0.057 0.000 2.680 89 H HA 0.339 4.894 4.556 -0.001 0.000 0.260 89 H C 0.809 176.135 175.328 -0.002 0.000 1.328 89 H CA -0.298 55.734 56.048 -0.027 0.000 1.269 89 H CB 1.316 31.063 29.762 -0.026 0.000 1.446 89 H HN 0.807 nan 8.280 nan 0.000 0.527 90 A N 2.990 125.854 122.820 0.072 0.000 1.858 90 A HA -0.229 4.091 4.320 -0.001 0.000 0.216 90 A C 2.424 180.108 177.584 0.166 0.000 1.190 90 A CA 2.000 54.075 52.037 0.063 0.000 0.617 90 A CB -0.627 18.383 19.000 0.016 0.000 0.827 90 A HN 0.701 nan 8.150 nan 0.000 0.443 91 E N -0.087 120.196 120.200 0.138 0.000 2.118 91 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 91 E C 1.624 178.289 176.600 0.109 0.000 0.992 91 E CA 1.802 58.284 56.400 0.136 0.000 0.804 91 E CB -0.637 29.103 29.700 0.066 0.000 0.741 91 E HN 0.793 nan 8.360 nan 0.000 0.458 92 E N -1.294 118.958 120.200 0.087 0.000 2.479 92 E HA 0.150 4.499 4.350 -0.001 0.000 0.193 92 E C -0.196 176.422 176.600 0.029 0.000 1.049 92 E CA 0.308 56.692 56.400 -0.026 0.000 0.870 92 E CB -0.170 29.521 29.700 -0.015 0.000 0.944 92 E HN 0.826 nan 8.360 nan 0.000 0.492 93 H N -0.734 118.351 119.070 0.025 0.000 2.861 93 H HA -0.169 4.386 4.556 -0.001 0.000 0.289 93 H C -0.380 174.939 175.328 -0.016 0.000 1.176 93 H CA 0.473 56.529 56.048 0.013 0.000 1.146 93 H CB -2.183 27.606 29.762 0.045 0.000 1.330 93 H HN 0.224 nan 8.280 nan 0.000 0.379 94 T N -0.978 113.624 114.554 0.080 0.000 2.856 94 T HA 0.735 5.084 4.350 -0.001 0.000 0.283 94 T C 0.019 174.637 174.700 -0.136 0.000 1.008 94 T CA -0.930 61.155 62.100 -0.025 0.000 0.997 94 T CB 2.595 71.487 68.868 0.040 0.000 0.992 94 T HN 0.253 nan 8.240 nan 0.000 0.454 95 I N 1.772 122.114 120.570 -0.380 0.000 2.498 95 I HA 0.433 4.602 4.170 -0.001 0.000 0.290 95 I C -0.241 175.709 176.117 -0.277 0.000 1.032 95 I CA -0.750 60.293 61.300 -0.428 0.000 1.073 95 I CB 2.219 39.776 38.000 -0.738 0.000 1.251 95 I HN 0.695 nan 8.210 nan 0.000 0.426 96 E N 5.265 125.424 120.200 -0.068 0.000 2.187 96 E HA 0.633 4.982 4.350 -0.001 0.000 0.268 96 E C -1.378 175.284 176.600 0.104 0.000 0.896 96 E CA -0.811 55.609 56.400 0.032 0.000 0.766 96 E CB 3.074 32.801 29.700 0.045 0.000 1.142 96 E HN 0.210 nan 8.360 nan 0.000 0.408 97 V N 3.310 123.310 119.914 0.143 0.000 2.443 97 V HA 0.346 4.465 4.120 -0.001 0.000 0.293 97 V C -0.378 175.776 176.094 0.100 0.000 1.021 97 V CA -0.758 61.625 62.300 0.138 0.000 0.848 97 V CB 1.573 33.498 31.823 0.169 0.000 0.998 97 V HN 0.534 nan 8.190 nan 0.000 0.424 98 K N 5.346 125.796 120.400 0.083 0.000 2.345 98 K HA 0.561 4.880 4.320 -0.001 0.000 0.255 98 K C -0.926 175.722 176.600 0.079 0.000 0.934 98 K CA -0.594 55.743 56.287 0.084 0.000 0.801 98 K CB 1.565 34.096 32.500 0.051 0.000 1.137 98 K HN 0.920 nan 8.250 nan 0.000 0.424 99 N N 2.533 121.292 118.700 0.099 0.000 2.240 99 N HA 0.195 4.934 4.740 -0.001 0.000 0.302 99 N C -1.101 174.477 175.510 0.112 0.000 1.106 99 N CA -0.650 52.450 53.050 0.083 0.000 0.778 99 N CB 2.001 40.527 38.487 0.065 0.000 1.431 99 N HN 0.625 nan 8.380 nan 0.000 0.479 100 D N 0.300 120.753 120.400 0.088 0.000 2.496 100 D HA 0.528 5.167 4.640 -0.001 0.000 0.283 100 D C 0.950 177.299 176.300 0.080 0.000 1.214 100 D CA 0.410 54.473 54.000 0.105 0.000 1.089 100 D CB -0.041 40.805 40.800 0.076 0.000 1.141 100 D HN 0.861 nan 8.370 nan 0.000 0.580 101 G N -0.446 108.399 108.800 0.074 0.000 2.741 101 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.222 101 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.222 101 G C -0.393 174.535 174.900 0.046 0.000 1.364 101 G CA -0.020 45.111 45.100 0.053 0.000 0.866 101 G HN 0.799 nan 8.290 nan 0.000 0.555 102 K N 0.503 120.920 120.400 0.028 0.000 2.511 102 K HA 0.390 4.710 4.320 -0.001 0.000 0.280 102 K C 1.390 177.988 176.600 -0.002 0.000 1.008 102 K CA 0.909 57.204 56.287 0.013 0.000 1.050 102 K CB -0.216 32.289 32.500 0.009 0.000 0.889 102 K HN 1.042 nan 8.250 nan 0.000 0.484 103 G N 3.382 112.159 108.800 -0.037 0.000 2.509 103 G HA2 0.296 4.256 3.960 -0.001 0.000 0.269 103 G HA3 0.296 4.256 3.960 -0.001 0.000 0.269 103 G C -0.319 174.551 174.900 -0.051 0.000 1.416 103 G CA -0.799 44.253 45.100 -0.080 0.000 1.052 103 G HN 0.549 nan 8.290 nan 0.000 0.542 104 I N 0.963 121.493 120.570 -0.067 0.000 2.396 104 I HA 0.251 4.420 4.170 -0.001 0.000 0.292 104 I C -2.201 173.875 176.117 -0.069 0.000 0.999 104 I CA -2.507 58.772 61.300 -0.035 0.000 1.310 104 I CB 0.859 38.861 38.000 0.002 0.000 1.404 104 I HN 0.104 nan 8.210 nan 0.000 0.496 105 P HA 0.147 nan 4.420 nan 0.000 0.263 105 P C -0.101 177.185 177.300 -0.024 0.000 1.195 105 P CA 0.214 63.303 63.100 -0.018 0.000 0.762 105 P CB 0.289 31.993 31.700 0.008 0.000 0.799 106 I N 4.476 125.043 120.570 -0.005 0.000 2.224 106 I HA 0.162 4.331 4.170 -0.001 0.000 0.293 106 I C 0.564 176.821 176.117 0.232 0.000 1.155 106 I CA 0.346 61.677 61.300 0.052 0.000 1.297 106 I CB -0.412 37.605 38.000 0.029 0.000 1.487 106 I HN 0.288 nan 8.210 nan 0.000 0.564 107 E N 4.686 125.053 120.200 0.277 0.000 2.366 107 E HA 0.440 4.789 4.350 -0.001 0.000 0.278 107 E C -0.982 175.636 176.600 0.031 0.000 0.923 107 E CA -1.003 55.493 56.400 0.160 0.000 0.761 107 E CB 2.634 32.368 29.700 0.057 0.000 1.231 107 E HN 0.142 nan 8.360 nan 0.000 0.443 108 I N 2.316 122.758 120.570 -0.213 0.000 2.533 108 I HA -0.006 4.164 4.170 -0.001 0.000 0.284 108 I C 0.696 176.764 176.117 -0.081 0.000 1.109 108 I CA 0.191 61.325 61.300 -0.276 0.000 1.412 108 I CB -0.259 37.544 38.000 -0.328 0.000 1.396 108 I HN 0.529 nan 8.210 nan 0.000 0.543 109 H N 7.300 126.314 119.070 -0.093 0.000 2.929 109 H HA -0.010 4.545 4.556 -0.001 0.000 0.317 109 H C 0.988 176.280 175.328 -0.060 0.000 1.031 109 H CA 0.065 56.081 56.048 -0.055 0.000 1.466 109 H CB 0.847 30.586 29.762 -0.039 0.000 1.482 109 H HN 0.568 nan 8.280 nan 0.000 0.561 110 N N 4.280 122.829 118.700 -0.253 0.000 2.512 110 N HA -0.127 4.612 4.740 -0.001 0.000 0.183 110 N C 1.196 176.694 175.510 -0.019 0.000 1.073 110 N CA 0.718 53.694 53.050 -0.123 0.000 0.911 110 N CB 0.100 38.498 38.487 -0.148 0.000 0.964 110 N HN 0.520 nan 8.380 nan 0.000 0.447 111 K N -0.080 120.396 120.400 0.127 0.000 2.240 111 K HA 0.112 4.431 4.320 -0.001 0.000 0.202 111 K C 0.850 177.545 176.600 0.159 0.000 1.053 111 K CA 0.359 56.756 56.287 0.183 0.000 0.973 111 K CB 0.324 32.970 32.500 0.244 0.000 0.924 111 K HN -0.021 nan 8.250 nan 0.000 0.477 112 E N 1.041 121.383 120.200 0.236 0.000 2.371 112 E HA -0.018 4.332 4.350 -0.001 0.000 0.194 112 E C 0.016 176.617 176.600 0.002 0.000 1.012 112 E CA 0.191 56.589 56.400 -0.004 0.000 0.860 112 E CB 0.004 29.580 29.700 -0.206 0.000 0.811 112 E HN 0.276 nan 8.360 nan 0.000 0.502 113 N N 0.352 119.077 118.700 0.041 0.000 2.776 113 N HA -0.186 4.553 4.740 -0.001 0.000 0.250 113 N C 0.019 175.514 175.510 -0.026 0.000 1.112 113 N CA 1.263 54.309 53.050 -0.006 0.000 0.733 113 N CB -1.839 36.643 38.487 -0.008 0.000 1.097 113 N HN 0.414 nan 8.380 nan 0.000 0.558 114 I N -5.158 115.406 120.570 -0.011 0.000 3.174 114 I HA 0.508 4.677 4.170 -0.001 0.000 0.313 114 I C -0.073 176.062 176.117 0.031 0.000 1.155 114 I CA -1.244 60.067 61.300 0.019 0.000 0.977 114 I CB 1.016 39.065 38.000 0.080 0.000 1.248 114 I HN -0.252 nan 8.210 nan 0.000 0.453 115 Y N 1.800 122.190 120.300 0.150 0.000 2.511 115 Y HA 0.214 4.763 4.550 -0.001 0.000 0.332 115 Y C 1.392 177.360 175.900 0.113 0.000 1.177 115 Y CA 0.341 58.533 58.100 0.153 0.000 1.422 115 Y CB 0.677 39.309 38.460 0.286 0.000 1.271 115 Y HN 0.478 nan 8.280 nan 0.000 0.550 116 I N 4.341 125.047 120.570 0.226 0.000 2.208 116 I HA -0.258 3.911 4.170 -0.001 0.000 0.245 116 I C -0.802 175.403 176.117 0.146 0.000 1.097 116 I CA 1.180 62.571 61.300 0.151 0.000 1.363 116 I CB -1.211 36.862 38.000 0.122 0.000 1.051 116 I HN 0.576 nan 8.210 nan 0.000 0.413 117 P HA -0.214 nan 4.420 nan 0.000 0.215 117 P C 1.457 179.061 177.300 0.507 0.000 1.153 117 P CA 1.440 64.651 63.100 0.185 0.000 0.853 117 P CB -0.023 31.459 31.700 -0.362 0.000 0.788 118 E N -0.655 119.857 120.200 0.520 0.000 2.085 118 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 118 E C 1.960 178.910 176.600 0.583 0.000 0.994 118 E CA 1.143 57.952 56.400 0.681 0.000 0.801 118 E CB -0.480 29.531 29.700 0.518 0.000 0.743 118 E HN 0.106 nan 8.360 nan 0.000 0.453 119 M N 1.055 120.860 119.600 0.342 0.000 2.067 119 M HA -0.148 4.331 4.480 -0.001 0.000 0.260 119 M C 2.266 178.647 176.300 0.134 0.000 1.069 119 M CA 1.963 57.361 55.300 0.163 0.000 1.117 119 M CB -0.247 32.339 32.600 -0.024 0.000 1.334 119 M HN 0.332 nan 8.290 nan 0.000 0.407 120 I N -3.252 117.370 120.570 0.086 0.000 3.419 120 I HA 0.038 4.207 4.170 -0.001 0.000 0.286 120 I C 0.684 176.605 176.117 -0.327 0.000 1.268 120 I CA 0.601 61.823 61.300 -0.129 0.000 1.414 120 I CB -0.301 37.583 38.000 -0.194 0.000 1.074 120 I HN 0.155 nan 8.210 nan 0.000 0.457 121 F N 1.415 121.352 119.950 -0.021 0.000 2.724 121 F HA 0.439 4.966 4.527 -0.001 0.000 0.306 121 F C 2.107 177.541 175.800 -0.609 0.000 1.100 121 F CA 0.363 58.212 58.000 -0.253 0.000 1.255 121 F CB 0.982 39.901 39.000 -0.135 0.000 1.072 121 F HN 0.096 nan 8.300 nan 0.000 0.589 122 G N -1.872 106.877 108.800 -0.086 0.000 3.274 122 G HA2 0.154 4.113 3.960 -0.001 0.000 0.250 122 G HA3 0.154 4.113 3.960 -0.001 0.000 0.250 122 G C -0.104 174.689 174.900 -0.179 0.000 1.024 122 G CA 0.100 45.127 45.100 -0.122 0.000 0.840 122 G HN 0.216 nan 8.290 nan 0.000 0.522 123 H N 0.107 119.132 119.070 -0.075 0.000 2.759 123 H HA 0.302 4.857 4.556 -0.001 0.000 0.354 123 H C -0.422 174.804 175.328 -0.171 0.000 1.074 123 H CA -0.665 55.331 56.048 -0.086 0.000 1.226 123 H CB 2.343 32.080 29.762 -0.040 0.000 1.648 123 H HN -0.075 nan 8.280 nan 0.000 0.529 124 L N 3.583 124.742 121.223 -0.107 0.000 2.483 124 L HA -0.074 4.265 4.340 -0.001 0.000 0.276 124 L C 0.792 177.517 176.870 -0.241 0.000 1.213 124 L CA 0.109 54.791 54.840 -0.262 0.000 0.843 124 L CB 0.236 42.149 42.059 -0.244 0.000 1.107 124 L HN 0.691 nan 8.230 nan 0.000 0.487 125 L N 1.099 122.076 121.223 -0.411 0.000 3.487 125 L HA -0.170 4.169 4.340 -0.001 0.000 0.450 125 L C -0.241 176.669 176.870 0.066 0.000 1.290 125 L CA 0.342 55.085 54.840 -0.161 0.000 0.874 125 L CB -2.122 39.867 42.059 -0.117 0.000 1.804 125 L HN 0.871 nan 8.230 nan 0.000 0.831 126 T N -3.285 111.244 114.554 -0.042 0.000 2.848 126 T HA 0.798 5.147 4.350 -0.001 0.000 0.285 126 T C -0.288 174.255 174.700 -0.262 0.000 0.995 126 T CA -0.262 61.797 62.100 -0.068 0.000 0.970 126 T CB 2.650 71.450 68.868 -0.113 0.000 0.976 126 T HN 0.249 nan 8.240 nan 0.000 0.441 127 S N 0.605 116.070 115.700 -0.393 0.000 2.578 127 S HA 0.517 4.986 4.470 -0.001 0.000 0.272 127 S C 0.450 174.794 174.600 -0.426 0.000 1.145 127 S CA -0.122 57.720 58.200 -0.597 0.000 0.835 127 S CB 1.269 63.744 63.200 -1.208 0.000 1.104 127 S HN 1.185 nan 8.310 nan 0.000 0.458 128 S N 1.720 117.237 115.700 -0.303 0.000 2.577 128 S HA 0.234 4.704 4.470 -0.001 0.000 0.219 128 S C 0.326 174.827 174.600 -0.165 0.000 0.962 128 S CA -0.037 58.059 58.200 -0.173 0.000 0.921 128 S CB -0.671 62.464 63.200 -0.107 0.000 0.789 128 S HN 0.630 nan 8.310 nan 0.000 0.497 129 N N 0.148 118.678 118.700 -0.283 0.000 2.273 129 N HA 0.290 5.029 4.740 -0.001 0.000 0.231 129 N C -0.383 175.100 175.510 -0.045 0.000 1.134 129 N CA -0.118 52.837 53.050 -0.159 0.000 0.856 129 N CB 0.187 38.586 38.487 -0.146 0.000 1.068 129 N HN 0.250 nan 8.380 nan 0.000 0.510 130 Y N 0.102 120.402 120.300 -0.001 0.000 2.482 130 Y HA 0.152 4.702 4.550 -0.001 0.000 0.270 130 Y C 0.483 176.387 175.900 0.006 0.000 1.152 130 Y CA -0.376 57.726 58.100 0.004 0.000 1.292 130 Y CB 0.083 38.542 38.460 -0.002 0.000 1.070 130 Y HN 0.024 nan 8.280 nan 0.000 0.528 131 D N 0.302 120.787 120.400 0.141 0.000 2.467 131 D HA 0.106 4.746 4.640 -0.001 0.000 0.220 131 D C -0.208 176.128 176.300 0.060 0.000 1.103 131 D CA -0.028 54.022 54.000 0.085 0.000 0.886 131 D CB 0.418 41.255 40.800 0.061 0.000 1.025 131 D HN -0.024 nan 8.370 nan 0.000 0.514 132 D N 2.236 122.671 120.400 0.058 0.000 2.319 132 D HA -0.012 4.627 4.640 -0.001 0.000 0.230 132 D C 0.745 177.063 176.300 0.029 0.000 1.094 132 D CA 0.051 54.077 54.000 0.043 0.000 0.856 132 D CB 0.434 41.261 40.800 0.045 0.000 0.915 132 D HN 0.414 nan 8.370 nan 0.000 0.517 133 D N 0.849 121.265 120.400 0.027 0.000 2.219 133 D HA -0.088 4.552 4.640 -0.001 0.000 0.205 133 D C 0.422 176.733 176.300 0.018 0.000 0.970 133 D CA 0.639 54.651 54.000 0.020 0.000 0.851 133 D CB 0.041 40.852 40.800 0.018 0.000 0.943 133 D HN 0.528 nan 8.370 nan 0.000 0.488 134 E N 1.287 121.498 120.200 0.019 0.000 2.259 134 E HA 0.218 4.567 4.350 -0.001 0.000 0.281 134 E C -0.237 176.371 176.600 0.014 0.000 1.037 134 E CA -0.595 55.814 56.400 0.014 0.000 0.854 134 E CB 0.809 30.516 29.700 0.011 0.000 1.051 134 E HN -0.291 nan 8.360 nan 0.000 0.409 135 K N 3.750 124.157 120.400 0.012 0.000 2.250 135 K HA 0.233 4.552 4.320 -0.001 0.000 0.285 135 K C -0.573 176.031 176.600 0.005 0.000 1.097 135 K CA -0.193 56.101 56.287 0.012 0.000 0.913 135 K CB 0.589 33.098 32.500 0.016 0.000 1.179 135 K HN 0.443 nan 8.250 nan 0.000 0.462 136 K N 0.425 120.826 120.400 0.002 0.000 2.156 136 K HA 0.305 4.624 4.320 -0.001 0.000 0.254 136 K C 0.704 177.293 176.600 -0.018 0.000 0.950 136 K CA -0.764 55.519 56.287 -0.008 0.000 0.849 136 K CB 1.787 34.282 32.500 -0.009 0.000 1.100 136 K HN 0.227 nan 8.250 nan 0.000 0.434 137 V N -1.659 118.237 119.914 -0.030 0.000 3.099 137 V HA 0.093 4.213 4.120 -0.001 0.000 0.356 137 V C 0.266 176.330 176.094 -0.050 0.000 1.364 137 V CA -0.605 61.665 62.300 -0.050 0.000 1.229 137 V CB -0.692 31.089 31.823 -0.069 0.000 1.227 137 V HN 0.824 nan 8.190 nan 0.000 0.493 138 T N -2.259 112.274 114.554 -0.035 0.000 2.898 138 T HA 0.466 4.815 4.350 -0.001 0.000 0.301 138 T C 1.481 176.168 174.700 -0.022 0.000 1.049 138 T CA 0.402 62.480 62.100 -0.036 0.000 1.095 138 T CB 1.514 70.359 68.868 -0.037 0.000 0.976 138 T HN 0.445 nan 8.240 nan 0.000 0.539 139 G N 0.918 109.699 108.800 -0.032 0.000 2.448 139 G HA2 0.278 4.238 3.960 -0.001 0.000 0.218 139 G HA3 0.278 4.238 3.960 -0.001 0.000 0.218 139 G C 0.808 175.694 174.900 -0.023 0.000 1.135 139 G CA -0.012 45.074 45.100 -0.023 0.000 0.784 139 G HN 1.117 nan 8.290 nan 0.000 0.543 140 G N -0.541 108.234 108.800 -0.043 0.000 2.378 140 G HA2 0.445 4.404 3.960 -0.001 0.000 0.255 140 G HA3 0.445 4.404 3.960 -0.001 0.000 0.255 140 G C 0.592 175.478 174.900 -0.023 0.000 1.270 140 G CA -0.430 44.637 45.100 -0.054 0.000 0.876 140 G HN 0.131 nan 8.290 nan 0.000 0.521 141 R N 1.460 121.962 120.500 0.003 0.000 2.716 141 R HA 0.078 4.417 4.340 -0.001 0.000 0.186 141 R C 1.124 177.490 176.300 0.110 0.000 0.830 141 R CA 0.052 56.191 56.100 0.065 0.000 1.059 141 R CB -0.003 30.380 30.300 0.138 0.000 1.531 141 R HN 0.526 nan 8.270 nan 0.000 0.633 142 N N 0.259 119.041 118.700 0.138 0.000 2.294 142 N HA 0.073 4.813 4.740 -0.001 0.000 0.186 142 N C 0.736 176.450 175.510 0.340 0.000 1.107 142 N CA 1.065 54.302 53.050 0.311 0.000 0.884 142 N CB 1.037 39.718 38.487 0.322 0.000 1.030 142 N HN 0.372 nan 8.380 nan 0.000 0.482 143 G N 0.725 109.555 108.800 0.051 0.000 2.182 143 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.248 143 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.248 143 G C 0.141 174.958 174.900 -0.138 0.000 1.042 143 G CA 0.372 45.405 45.100 -0.111 0.000 0.775 143 G HN 0.406 nan 8.290 nan 0.000 0.501 144 Y N -0.859 119.422 120.300 -0.032 0.000 2.638 144 Y HA 0.299 4.848 4.550 -0.001 0.000 0.275 144 Y C 2.797 178.654 175.900 -0.072 0.000 1.122 144 Y CA 1.122 59.210 58.100 -0.019 0.000 1.266 144 Y CB -0.261 38.234 38.460 0.059 0.000 1.317 144 Y HN 0.257 nan 8.280 nan 0.000 0.501 145 G N 0.757 109.597 108.800 0.067 0.000 2.631 145 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.219 145 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.219 145 G C 1.871 176.733 174.900 -0.063 0.000 1.214 145 G CA 1.685 46.779 45.100 -0.009 0.000 0.785 145 G HN 0.440 nan 8.290 nan 0.000 0.596 146 A N 0.087 122.829 122.820 -0.130 0.000 1.969 146 A HA 0.050 4.369 4.320 -0.001 0.000 0.218 146 A C 2.351 179.761 177.584 -0.290 0.000 1.169 146 A CA 2.244 54.202 52.037 -0.131 0.000 0.635 146 A CB -0.274 18.607 19.000 -0.199 0.000 0.810 146 A HN 0.337 nan 8.150 nan 0.000 0.445 147 K N -0.058 120.165 120.400 -0.294 0.000 2.103 147 K HA 0.108 4.427 4.320 -0.001 0.000 0.204 147 K C 1.690 178.145 176.600 -0.242 0.000 1.052 147 K CA 0.820 56.895 56.287 -0.353 0.000 0.945 147 K CB -0.427 31.902 32.500 -0.285 0.000 0.722 147 K HN 0.499 nan 8.250 nan 0.000 0.443 148 L N -0.111 121.071 121.223 -0.068 0.000 2.046 148 L HA -0.254 4.085 4.340 -0.001 0.000 0.208 148 L C 2.518 179.455 176.870 0.113 0.000 1.077 148 L CA 1.042 55.937 54.840 0.091 0.000 0.747 148 L CB -0.563 41.596 42.059 0.167 0.000 0.896 148 L HN 0.349 nan 8.230 nan 0.000 0.432 149 C N 0.367 119.639 119.300 -0.047 0.000 2.413 149 C HA -0.198 4.261 4.460 -0.001 0.000 0.277 149 C C 2.816 177.713 174.990 -0.155 0.000 1.228 149 C CA 1.470 60.432 59.018 -0.094 0.000 1.731 149 C CB -0.970 26.649 27.740 -0.201 0.000 2.042 149 C HN 0.601 nan 8.230 nan 0.000 0.468 150 N N 0.739 119.085 118.700 -0.590 0.000 2.061 150 N HA -0.113 4.627 4.740 -0.001 0.000 0.193 150 N C 1.547 176.866 175.510 -0.318 0.000 1.030 150 N CA 2.114 54.687 53.050 -0.794 0.000 0.856 150 N CB -0.601 37.093 38.487 -1.321 0.000 1.023 150 N HN 0.644 nan 8.380 nan 0.000 0.424 151 I N -0.698 119.696 120.570 -0.292 0.000 2.361 151 I HA -0.223 3.946 4.170 -0.001 0.000 0.251 151 I C 0.704 176.570 176.117 -0.418 0.000 1.133 151 I CA 0.896 61.990 61.300 -0.343 0.000 1.413 151 I CB -0.173 37.590 38.000 -0.396 0.000 1.073 151 I HN 0.015 nan 8.210 nan 0.000 0.424 152 F N 0.126 120.050 119.950 -0.044 0.000 2.660 152 F HA 0.215 4.742 4.527 -0.001 0.000 0.297 152 F C 0.755 176.659 175.800 0.173 0.000 1.132 152 F CA -0.076 57.943 58.000 0.032 0.000 1.372 152 F CB -0.012 39.069 39.000 0.135 0.000 1.003 152 F HN -0.190 nan 8.300 nan 0.000 0.524 153 S N -0.945 114.900 115.700 0.241 0.000 2.536 153 S HA 0.252 4.722 4.470 -0.001 0.000 0.298 153 S C 1.124 175.863 174.600 0.232 0.000 1.083 153 S CA -0.451 57.951 58.200 0.337 0.000 0.995 153 S CB 1.631 65.107 63.200 0.460 0.000 1.058 153 S HN 0.332 nan 8.310 nan 0.000 0.488 154 T N -1.292 113.411 114.554 0.248 0.000 3.043 154 T HA 0.156 4.505 4.350 -0.001 0.000 0.263 154 T C 0.350 175.181 174.700 0.219 0.000 1.094 154 T CA 0.419 62.633 62.100 0.189 0.000 1.127 154 T CB -0.018 68.952 68.868 0.170 0.000 0.905 154 T HN 0.645 nan 8.240 nan 0.000 0.490 155 E N -0.669 119.705 120.200 0.289 0.000 2.335 155 E HA 0.529 4.878 4.350 -0.001 0.000 0.280 155 E C -2.277 174.590 176.600 0.445 0.000 0.918 155 E CA -1.010 55.580 56.400 0.317 0.000 0.765 155 E CB 1.918 31.755 29.700 0.229 0.000 1.218 155 E HN 0.249 nan 8.360 nan 0.000 0.425 156 F N 5.526 125.656 119.950 0.299 0.000 2.607 156 F HA 0.530 5.056 4.527 -0.001 0.000 0.322 156 F C -1.818 174.202 175.800 0.367 0.000 1.176 156 F CA -0.441 57.749 58.000 0.317 0.000 0.977 156 F CB 0.964 40.098 39.000 0.223 0.000 1.242 156 F HN 0.362 nan 8.300 nan 0.000 0.465 157 I N 7.136 127.661 120.570 -0.074 0.000 2.436 157 I HA 0.380 4.549 4.170 -0.001 0.000 0.289 157 I C -1.376 174.641 176.117 -0.168 0.000 1.010 157 I CA -1.030 60.286 61.300 0.027 0.000 1.098 157 I CB 1.904 39.921 38.000 0.028 0.000 1.266 157 I HN 0.451 nan 8.210 nan 0.000 0.434 158 L N 6.882 128.118 121.223 0.022 0.000 2.282 158 L HA 0.526 4.865 4.340 -0.001 0.000 0.288 158 L C -0.428 176.434 176.870 -0.013 0.000 1.033 158 L CA 0.198 54.966 54.840 -0.119 0.000 0.807 158 L CB 1.284 43.242 42.059 -0.169 0.000 1.209 158 L HN 0.658 nan 8.230 nan 0.000 0.423 159 E N 3.080 123.246 120.200 -0.057 0.000 2.234 159 E HA 0.583 4.933 4.350 -0.001 0.000 0.266 159 E C -1.537 174.977 176.600 -0.144 0.000 0.877 159 E CA -0.508 55.879 56.400 -0.022 0.000 0.758 159 E CB 1.764 31.495 29.700 0.051 0.000 1.170 159 E HN 0.659 nan 8.360 nan 0.000 0.415 160 T N 1.760 116.169 114.554 -0.242 0.000 2.894 160 T HA 0.716 5.065 4.350 -0.001 0.000 0.309 160 T C -1.866 172.474 174.700 -0.600 0.000 1.208 160 T CA -0.276 61.540 62.100 -0.475 0.000 1.016 160 T CB 1.431 70.132 68.868 -0.278 0.000 1.192 160 T HN 0.535 nan 8.240 nan 0.000 0.491 161 A N 2.545 124.861 122.820 -0.840 0.000 2.343 161 A HA 0.703 5.022 4.320 -0.001 0.000 0.316 161 A C -1.225 176.133 177.584 -0.378 0.000 1.104 161 A CA -0.571 51.024 52.037 -0.738 0.000 0.768 161 A CB 1.408 19.640 19.000 -1.280 0.000 1.213 161 A HN 0.706 nan 8.150 nan 0.000 0.456 162 D N 2.620 122.900 120.400 -0.200 0.000 2.471 162 D HA 0.402 5.041 4.640 -0.001 0.000 0.245 162 D C 0.082 176.396 176.300 0.023 0.000 1.116 162 D CA -0.457 53.501 54.000 -0.070 0.000 0.853 162 D CB 1.309 42.078 40.800 -0.051 0.000 1.123 162 D HN 0.159 nan 8.370 nan 0.000 0.540 163 L N 3.984 125.238 121.223 0.052 0.000 2.395 163 L HA 0.073 4.413 4.340 -0.001 0.000 0.218 163 L C 1.916 178.826 176.870 0.067 0.000 1.130 163 L CA 0.653 55.550 54.840 0.096 0.000 0.826 163 L CB -1.087 41.031 42.059 0.098 0.000 0.941 163 L HN 0.447 nan 8.230 nan 0.000 0.451 164 N N -0.145 118.582 118.700 0.045 0.000 2.188 164 N HA -0.147 4.592 4.740 -0.001 0.000 0.184 164 N C 1.651 177.187 175.510 0.045 0.000 1.018 164 N CA 1.725 54.798 53.050 0.038 0.000 0.858 164 N CB 0.209 38.712 38.487 0.027 0.000 0.989 164 N HN 0.237 nan 8.380 nan 0.000 0.426 165 V N -4.333 115.613 119.914 0.052 0.000 3.471 165 V HA 0.460 4.579 4.120 -0.001 0.000 0.258 165 V C 1.101 177.240 176.094 0.074 0.000 1.192 165 V CA 0.363 62.700 62.300 0.061 0.000 1.116 165 V CB -0.560 31.305 31.823 0.070 0.000 0.792 165 V HN 0.255 nan 8.190 nan 0.000 0.459 166 G N 0.587 109.443 108.800 0.092 0.000 2.324 166 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.292 166 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.292 166 G C -0.234 174.760 174.900 0.156 0.000 1.079 166 G CA 0.627 45.807 45.100 0.133 0.000 1.026 166 G HN 0.755 nan 8.290 nan 0.000 0.506 167 Q N -1.276 118.606 119.800 0.138 0.000 2.421 167 Q HA 0.618 4.958 4.340 -0.001 0.000 0.280 167 Q C -0.308 175.699 176.000 0.011 0.000 1.085 167 Q CA -1.039 54.828 55.803 0.105 0.000 0.807 167 Q CB 2.305 31.085 28.738 0.070 0.000 1.405 167 Q HN 0.295 nan 8.270 nan 0.000 0.419 168 K N 1.146 121.546 120.400 0.000 0.000 2.207 168 K HA 0.462 4.781 4.320 -0.001 0.000 0.255 168 K C -1.952 174.632 176.600 -0.028 0.000 0.941 168 K CA -0.486 55.727 56.287 -0.124 0.000 0.825 168 K CB 1.226 33.670 32.500 -0.093 0.000 1.119 168 K HN 0.651 nan 8.250 nan 0.000 0.430 169 Y N 3.227 123.405 120.300 -0.203 0.000 2.373 169 Y HA 0.482 5.031 4.550 -0.001 0.000 0.336 169 Y C -1.738 174.069 175.900 -0.155 0.000 0.979 169 Y CA -0.816 57.171 58.100 -0.187 0.000 1.080 169 Y CB 1.607 39.947 38.460 -0.201 0.000 1.190 169 Y HN 0.261 nan 8.280 nan 0.000 0.446 170 V N 6.515 126.298 119.914 -0.218 0.000 2.531 170 V HA 0.431 4.551 4.120 -0.001 0.000 0.301 170 V C -0.994 174.944 176.094 -0.259 0.000 1.034 170 V CA -0.644 61.579 62.300 -0.129 0.000 0.865 170 V CB 1.689 33.455 31.823 -0.094 0.000 0.995 170 V HN 0.778 nan 8.190 nan 0.000 0.424 171 Q N 3.486 123.226 119.800 -0.100 0.000 2.305 171 Q HA 0.573 4.912 4.340 -0.001 0.000 0.271 171 Q C -1.119 174.857 176.000 -0.041 0.000 1.046 171 Q CA -0.777 54.919 55.803 -0.178 0.000 0.798 171 Q CB 2.326 30.947 28.738 -0.194 0.000 1.286 171 Q HN 0.729 nan 8.270 nan 0.000 0.435 172 K N 3.677 124.024 120.400 -0.088 0.000 2.244 172 K HA 0.400 4.720 4.320 -0.001 0.000 0.260 172 K C -1.386 175.268 176.600 0.089 0.000 0.951 172 K CA -0.432 55.935 56.287 0.134 0.000 0.826 172 K CB 1.014 33.602 32.500 0.147 0.000 1.108 172 K HN 0.474 nan 8.250 nan 0.000 0.433 173 W N 2.846 124.287 121.300 0.234 0.000 2.578 173 W HA 0.394 5.053 4.660 -0.001 0.000 0.346 173 W C -0.135 176.476 176.519 0.152 0.000 1.075 173 W CA -0.634 56.799 57.345 0.146 0.000 1.233 173 W CB 1.870 31.415 29.460 0.142 0.000 1.358 173 W HN 0.603 nan 8.180 nan 0.000 0.574 174 E N 0.426 120.797 120.200 0.284 0.000 2.433 174 E HA 0.155 4.504 4.350 -0.001 0.000 0.273 174 E C -0.920 175.761 176.600 0.134 0.000 0.950 174 E CA -1.071 55.453 56.400 0.208 0.000 0.796 174 E CB 1.481 31.282 29.700 0.168 0.000 1.330 174 E HN 0.305 nan 8.360 nan 0.000 0.455 175 N N 1.610 120.374 118.700 0.106 0.000 2.671 175 N HA -0.213 4.526 4.740 -0.001 0.000 0.261 175 N C -1.331 174.184 175.510 0.007 0.000 1.053 175 N CA 1.101 54.180 53.050 0.048 0.000 0.732 175 N CB -1.580 36.924 38.487 0.028 0.000 0.887 175 N HN 0.758 nan 8.380 nan 0.000 0.546 176 N N -0.932 117.765 118.700 -0.004 0.000 2.740 176 N HA -0.295 4.444 4.740 -0.001 0.000 0.248 176 N C 0.648 176.086 175.510 -0.120 0.000 1.062 176 N CA 0.917 53.903 53.050 -0.106 0.000 0.704 176 N CB -0.894 37.479 38.487 -0.189 0.000 0.968 176 N HN 0.711 nan 8.380 nan 0.000 0.547 177 M N -2.087 117.486 119.600 -0.044 0.000 2.931 177 M HA -0.336 4.143 4.480 -0.001 0.000 0.190 177 M C 1.255 177.595 176.300 0.068 0.000 0.626 177 M CA 1.612 56.894 55.300 -0.030 0.000 0.722 177 M CB -1.390 31.053 32.600 -0.261 0.000 2.597 177 M HN 0.554 nan 8.290 nan 0.000 0.299 178 S N -0.329 115.382 115.700 0.019 0.000 2.461 178 S HA 0.211 4.680 4.470 -0.001 0.000 0.228 178 S C 0.576 175.177 174.600 0.001 0.000 1.005 178 S CA 0.336 58.533 58.200 -0.005 0.000 0.942 178 S CB -0.095 63.085 63.200 -0.033 0.000 0.776 178 S HN 0.629 nan 8.310 nan 0.000 0.514 179 I N 1.404 121.979 120.570 0.009 0.000 2.330 179 I HA 0.368 4.537 4.170 -0.001 0.000 0.289 179 I C -0.741 175.266 176.117 -0.183 0.000 1.001 179 I CA -0.772 60.456 61.300 -0.120 0.000 1.193 179 I CB 1.572 39.470 38.000 -0.171 0.000 1.345 179 I HN 0.192 nan 8.210 nan 0.000 0.461 180 C N 7.450 126.567 119.300 -0.305 0.000 2.335 180 C HA 0.432 4.891 4.460 -0.001 0.000 0.318 180 C C 0.147 174.848 174.990 -0.483 0.000 1.150 180 C CA -0.488 58.215 59.018 -0.525 0.000 1.466 180 C CB -0.506 27.045 27.740 -0.314 0.000 2.024 180 C HN 0.663 nan 8.230 nan 0.000 0.429 181 H N 5.378 124.240 119.070 -0.346 0.000 2.629 181 H HA 0.299 4.855 4.556 -0.001 0.000 0.357 181 H C -1.928 173.229 175.328 -0.285 0.000 1.121 181 H CA -1.163 54.740 56.048 -0.242 0.000 1.406 181 H CB 0.859 30.506 29.762 -0.192 0.000 1.456 181 H HN 0.571 nan 8.280 nan 0.000 0.579 182 P HA 0.041 nan 4.420 nan 0.000 0.269 182 P C -2.456 174.718 177.300 -0.210 0.000 1.209 182 P CA -1.134 61.899 63.100 -0.111 0.000 0.776 182 P CB -0.171 31.496 31.700 -0.056 0.000 0.876 183 P HA 0.166 nan 4.420 nan 0.000 0.275 183 P C -0.437 176.581 177.300 -0.469 0.000 1.228 183 P CA -0.133 62.605 63.100 -0.604 0.000 0.786 183 P CB 0.724 31.706 31.700 -1.197 0.000 0.927 184 K N 3.221 123.362 120.400 -0.431 0.000 2.262 184 K HA 0.415 4.734 4.320 -0.001 0.000 0.282 184 K C -0.681 175.731 176.600 -0.313 0.000 1.066 184 K CA -0.489 55.626 56.287 -0.287 0.000 0.901 184 K CB -0.042 32.343 32.500 -0.192 0.000 1.089 184 K HN 0.419 nan 8.250 nan 0.000 0.476 185 I N 4.370 124.795 120.570 -0.241 0.000 2.406 185 I HA 0.261 4.431 4.170 -0.001 0.000 0.290 185 I C -0.197 175.879 176.117 -0.070 0.000 0.999 185 I CA -0.638 60.559 61.300 -0.173 0.000 1.124 185 I CB 2.036 39.920 38.000 -0.192 0.000 1.289 185 I HN 0.689 nan 8.210 nan 0.000 0.441 186 T N 0.739 115.280 114.554 -0.022 0.000 2.901 186 T HA 0.392 4.742 4.350 -0.001 0.000 0.293 186 T C -0.248 174.493 174.700 0.067 0.000 1.084 186 T CA -0.851 61.260 62.100 0.020 0.000 1.008 186 T CB 1.783 70.668 68.868 0.029 0.000 1.170 186 T HN 0.384 nan 8.240 nan 0.000 0.509 187 S N 0.596 116.338 115.700 0.070 0.000 2.549 187 S HA 0.315 4.784 4.470 -0.001 0.000 0.283 187 S C -1.229 173.465 174.600 0.157 0.000 1.320 187 S CA -0.441 57.815 58.200 0.092 0.000 1.058 187 S CB -0.467 62.764 63.200 0.053 0.000 0.882 187 S HN 0.710 nan 8.310 nan 0.000 0.498 188 Y N 5.060 125.373 120.300 0.021 0.000 2.373 188 Y HA 0.474 5.023 4.550 -0.001 0.000 0.327 188 Y C -0.824 175.094 175.900 0.030 0.000 1.036 188 Y CA -0.762 57.356 58.100 0.031 0.000 1.265 188 Y CB 0.543 39.025 38.460 0.037 0.000 1.108 188 Y HN 0.499 nan 8.280 nan 0.000 0.471 189 K N 4.683 124.944 120.400 -0.233 0.000 2.259 189 K HA 0.410 4.729 4.320 -0.001 0.000 0.249 189 K C -0.375 176.050 176.600 -0.292 0.000 0.942 189 K CA -0.945 55.237 56.287 -0.176 0.000 0.816 189 K CB 1.901 34.352 32.500 -0.083 0.000 1.155 189 K HN 0.670 nan 8.250 nan 0.000 0.428 190 K N -0.010 120.283 120.400 -0.177 0.000 3.150 190 K HA -0.184 4.135 4.320 -0.001 0.000 0.267 190 K C 0.223 176.702 176.600 -0.202 0.000 1.028 190 K CA 0.914 57.116 56.287 -0.142 0.000 0.753 190 K CB -1.397 31.040 32.500 -0.106 0.000 1.288 190 K HN 0.964 nan 8.250 nan 0.000 0.473 191 G N 0.608 109.261 108.800 -0.245 0.000 2.695 191 G HA2 0.641 4.601 3.960 -0.001 0.000 0.290 191 G HA3 0.641 4.601 3.960 -0.001 0.000 0.290 191 G C -2.958 172.066 174.900 0.206 0.000 1.410 191 G CA -1.002 44.033 45.100 -0.109 0.000 0.844 191 G HN -0.057 nan 8.290 nan 0.000 0.478 192 P HA 0.298 nan 4.420 nan 0.000 0.276 192 P C 0.295 177.833 177.300 0.396 0.000 1.244 192 P CA -0.184 63.082 63.100 0.276 0.000 0.801 192 P CB 1.446 33.258 31.700 0.186 0.000 1.006 193 S N 1.384 117.225 115.700 0.236 0.000 2.603 193 S HA 0.604 5.073 4.470 -0.001 0.000 0.268 193 S C -0.379 174.346 174.600 0.209 0.000 1.317 193 S CA -0.133 58.140 58.200 0.122 0.000 1.012 193 S CB -0.052 63.170 63.200 0.038 0.000 0.926 193 S HN 0.665 nan 8.310 nan 0.000 0.539 194 Y N -2.628 117.646 120.300 -0.043 0.000 2.774 194 Y HA 0.666 5.215 4.550 -0.001 0.000 0.346 194 Y C -1.232 174.640 175.900 -0.045 0.000 1.222 194 Y CA -1.168 56.913 58.100 -0.031 0.000 1.088 194 Y CB 0.721 39.166 38.460 -0.024 0.000 1.354 194 Y HN 0.634 nan 8.280 nan 0.000 0.455 195 T N 2.168 116.775 114.554 0.087 0.000 2.921 195 T HA 0.494 4.843 4.350 -0.001 0.000 0.297 195 T C -1.666 173.125 174.700 0.152 0.000 1.013 195 T CA -0.932 61.173 62.100 0.008 0.000 0.990 195 T CB 1.582 70.455 68.868 0.007 0.000 1.023 195 T HN 0.731 nan 8.240 nan 0.000 0.447 196 K N 2.702 123.173 120.400 0.118 0.000 2.426 196 K HA 0.683 5.002 4.320 -0.001 0.000 0.254 196 K C -1.579 175.013 176.600 -0.013 0.000 0.936 196 K CA -0.633 55.717 56.287 0.105 0.000 0.801 196 K CB 1.379 33.981 32.500 0.170 0.000 1.139 196 K HN 0.361 nan 8.250 nan 0.000 0.424 197 V N 3.585 123.488 119.914 -0.020 0.000 2.384 197 V HA 0.371 4.490 4.120 -0.001 0.000 0.287 197 V C -0.593 175.475 176.094 -0.042 0.000 1.020 197 V CA -0.533 61.688 62.300 -0.131 0.000 0.850 197 V CB 1.709 33.492 31.823 -0.066 0.000 0.987 197 V HN 0.860 nan 8.190 nan 0.000 0.436 198 T N 6.498 120.975 114.554 -0.129 0.000 2.792 198 T HA 0.738 5.087 4.350 -0.001 0.000 0.280 198 T C -0.689 174.024 174.700 0.023 0.000 0.990 198 T CA -0.240 61.844 62.100 -0.027 0.000 0.960 198 T CB 0.819 69.677 68.868 -0.017 0.000 0.939 198 T HN 0.542 nan 8.240 nan 0.000 0.439 199 F N 0.105 120.049 119.950 -0.011 0.000 2.599 199 F HA 0.783 5.310 4.527 -0.001 0.000 0.311 199 F C -0.685 175.221 175.800 0.176 0.000 1.076 199 F CA -1.381 56.687 58.000 0.114 0.000 0.937 199 F CB 1.808 40.967 39.000 0.264 0.000 1.282 199 F HN 0.297 nan 8.300 nan 0.000 0.460 200 K N 4.315 124.916 120.400 0.335 0.000 2.464 200 K HA 0.450 4.769 4.320 -0.001 0.000 0.252 200 K C -2.805 174.041 176.600 0.410 0.000 1.000 200 K CA -2.358 54.082 56.287 0.254 0.000 0.951 200 K CB 1.264 33.891 32.500 0.212 0.000 1.183 200 K HN 0.359 nan 8.250 nan 0.000 0.445 201 P HA -0.060 nan 4.420 nan 0.000 0.266 201 P C -0.681 176.890 177.300 0.452 0.000 1.195 201 P CA -0.059 63.377 63.100 0.561 0.000 0.768 201 P CB 0.601 32.608 31.700 0.511 0.000 0.838 202 D N 3.159 123.828 120.400 0.448 0.000 2.455 202 D HA 0.042 4.681 4.640 -0.001 0.000 0.234 202 D C 1.223 177.703 176.300 0.300 0.000 1.224 202 D CA 0.051 54.216 54.000 0.274 0.000 0.999 202 D CB -0.338 40.542 40.800 0.134 0.000 1.072 202 D HN 0.251 nan 8.370 nan 0.000 0.514 203 L N 1.980 123.392 121.223 0.315 0.000 2.275 203 L HA -0.133 4.206 4.340 -0.001 0.000 0.215 203 L C 2.262 179.260 176.870 0.213 0.000 1.119 203 L CA 0.704 55.739 54.840 0.325 0.000 0.790 203 L CB -0.308 41.853 42.059 0.170 0.000 0.919 203 L HN 0.294 nan 8.230 nan 0.000 0.443 204 T N -0.381 114.252 114.554 0.133 0.000 2.720 204 T HA -0.195 4.154 4.350 -0.001 0.000 0.268 204 T C 1.932 176.647 174.700 0.026 0.000 1.037 204 T CA 1.290 63.434 62.100 0.074 0.000 1.144 204 T CB -0.159 68.741 68.868 0.054 0.000 0.864 204 T HN 0.341 nan 8.240 nan 0.000 0.444 205 R N -0.233 120.230 120.500 -0.062 0.000 2.280 205 R HA 0.073 4.413 4.340 -0.001 0.000 0.207 205 R C 0.897 177.038 176.300 -0.265 0.000 1.043 205 R CA 0.675 56.663 56.100 -0.187 0.000 1.006 205 R CB -0.096 30.045 30.300 -0.264 0.000 0.885 205 R HN 0.396 nan 8.270 nan 0.000 0.467 206 F N -0.503 119.511 119.950 0.107 0.000 2.653 206 F HA 0.310 4.837 4.527 -0.001 0.000 0.304 206 F C 1.354 177.182 175.800 0.047 0.000 1.092 206 F CA -0.103 57.939 58.000 0.069 0.000 1.279 206 F CB 0.607 39.647 39.000 0.067 0.000 1.044 206 F HN 0.071 nan 8.300 nan 0.000 0.564 207 G N 1.298 110.200 108.800 0.168 0.000 2.249 207 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.273 207 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.273 207 G C -0.012 174.950 174.900 0.103 0.000 1.036 207 G CA 0.253 45.419 45.100 0.111 0.000 0.824 207 G HN 0.315 nan 8.290 nan 0.000 0.504 208 M N -1.726 117.947 119.600 0.122 0.000 2.602 208 M HA 0.689 5.168 4.480 -0.001 0.000 0.312 208 M C 1.000 177.334 176.300 0.056 0.000 1.181 208 M CA -0.055 55.291 55.300 0.076 0.000 0.910 208 M CB 1.989 34.631 32.600 0.070 0.000 1.723 208 M HN 0.192 nan 8.290 nan 0.000 0.459 209 K N 1.034 121.448 120.400 0.023 0.000 2.365 209 K HA 0.387 4.706 4.320 -0.001 0.000 0.195 209 K C 0.394 176.970 176.600 -0.039 0.000 1.079 209 K CA 0.876 57.181 56.287 0.030 0.000 0.979 209 K CB 0.459 32.987 32.500 0.045 0.000 0.929 209 K HN 0.795 nan 8.250 nan 0.000 0.523 210 E N -1.301 118.834 120.200 -0.109 0.000 2.449 210 E HA 0.528 4.877 4.350 -0.001 0.000 0.278 210 E C -1.388 175.090 176.600 -0.203 0.000 0.992 210 E CA -0.825 55.437 56.400 -0.230 0.000 0.807 210 E CB 2.307 31.968 29.700 -0.066 0.000 1.350 210 E HN 0.155 nan 8.360 nan 0.000 0.462 211 L N 3.330 124.418 121.223 -0.224 0.000 2.295 211 L HA 0.220 4.559 4.340 -0.001 0.000 0.288 211 L C -0.124 176.691 176.870 -0.092 0.000 1.079 211 L CA -0.537 54.216 54.840 -0.144 0.000 0.830 211 L CB -0.417 41.558 42.059 -0.140 0.000 1.200 211 L HN 0.514 nan 8.230 nan 0.000 0.438 212 D N 1.533 121.885 120.400 -0.079 0.000 2.433 212 D HA 0.032 4.672 4.640 -0.001 0.000 0.255 212 D C 0.683 176.947 176.300 -0.061 0.000 1.226 212 D CA -0.609 53.357 54.000 -0.057 0.000 1.015 212 D CB 0.566 41.338 40.800 -0.047 0.000 1.091 212 D HN 0.122 nan 8.370 nan 0.000 0.527 213 N N -0.329 118.342 118.700 -0.048 0.000 2.309 213 N HA -0.113 4.626 4.740 -0.001 0.000 0.182 213 N C 0.798 176.272 175.510 -0.060 0.000 1.018 213 N CA 0.758 53.780 53.050 -0.046 0.000 0.876 213 N CB -0.209 38.258 38.487 -0.034 0.000 0.972 213 N HN 0.420 nan 8.380 nan 0.000 0.434 214 D N 0.633 120.992 120.400 -0.069 0.000 2.084 214 D HA -0.081 4.558 4.640 -0.001 0.000 0.196 214 D C 1.959 178.183 176.300 -0.127 0.000 0.985 214 D CA 0.414 54.362 54.000 -0.087 0.000 0.826 214 D CB -0.306 40.446 40.800 -0.080 0.000 0.978 214 D HN 0.135 nan 8.370 nan 0.000 0.456 215 I N 0.684 121.174 120.570 -0.133 0.000 2.226 215 I HA -0.178 3.991 4.170 -0.001 0.000 0.245 215 I C 2.109 178.119 176.117 -0.179 0.000 1.100 215 I CA 1.033 62.226 61.300 -0.178 0.000 1.374 215 I CB -0.237 37.674 38.000 -0.149 0.000 1.057 215 I HN -0.031 nan 8.210 nan 0.000 0.413 216 L N -0.037 121.105 121.223 -0.133 0.000 2.083 216 L HA -0.141 4.198 4.340 -0.001 0.000 0.209 216 L C 2.539 179.365 176.870 -0.073 0.000 1.083 216 L CA 1.403 56.173 54.840 -0.115 0.000 0.752 216 L CB -1.463 40.546 42.059 -0.083 0.000 0.899 216 L HN 0.412 nan 8.230 nan 0.000 0.433 217 G N 0.158 108.919 108.800 -0.065 0.000 2.421 217 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 217 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 217 G C 1.630 176.519 174.900 -0.018 0.000 1.171 217 G CA 1.242 46.328 45.100 -0.024 0.000 0.775 217 G HN 0.348 nan 8.290 nan 0.000 0.543 218 V N -1.600 118.234 119.914 -0.133 0.000 2.453 218 V HA 0.004 4.124 4.120 -0.001 0.000 0.247 218 V C 2.695 178.743 176.094 -0.077 0.000 1.048 218 V CA 1.889 64.055 62.300 -0.222 0.000 1.049 218 V CB -0.523 30.915 31.823 -0.642 0.000 0.672 218 V HN 0.323 nan 8.190 nan 0.000 0.457 219 M N 0.142 119.708 119.600 -0.057 0.000 2.117 219 M HA -0.125 4.354 4.480 -0.001 0.000 0.262 219 M C 2.620 179.119 176.300 0.333 0.000 1.065 219 M CA 2.238 57.669 55.300 0.219 0.000 1.114 219 M CB -0.451 31.985 32.600 -0.273 0.000 1.361 219 M HN 0.253 nan 8.290 nan 0.000 0.408 220 R N -0.536 120.070 120.500 0.177 0.000 2.081 220 R HA -0.094 4.245 4.340 -0.001 0.000 0.235 220 R C 2.392 178.927 176.300 0.391 0.000 1.131 220 R CA 1.070 57.315 56.100 0.242 0.000 0.960 220 R CB -0.406 30.004 30.300 0.183 0.000 0.856 220 R HN 0.332 nan 8.270 nan 0.000 0.436 221 R N 0.893 121.608 120.500 0.358 0.000 2.096 221 R HA -0.140 4.199 4.340 -0.001 0.000 0.235 221 R C 2.127 178.725 176.300 0.497 0.000 1.127 221 R CA 1.399 57.747 56.100 0.413 0.000 0.968 221 R CB -0.075 30.423 30.300 0.330 0.000 0.861 221 R HN -0.029 nan 8.270 nan 0.000 0.440 222 R N 0.137 120.946 120.500 0.516 0.000 2.152 222 R HA -0.060 4.279 4.340 -0.001 0.000 0.232 222 R C 1.984 178.475 176.300 0.318 0.000 1.117 222 R CA 1.186 57.581 56.100 0.492 0.000 0.981 222 R CB -0.376 30.305 30.300 0.634 0.000 0.870 222 R HN 0.082 nan 8.270 nan 0.000 0.451 223 V N -0.230 119.879 119.914 0.325 0.000 2.453 223 V HA -0.206 3.913 4.120 -0.001 0.000 0.247 223 V C 1.639 177.748 176.094 0.025 0.000 1.048 223 V CA 1.590 63.974 62.300 0.140 0.000 1.049 223 V CB -0.667 31.234 31.823 0.129 0.000 0.672 223 V HN 0.274 nan 8.190 nan 0.000 0.457 224 Y N 0.939 121.283 120.300 0.074 0.000 2.165 224 Y HA -0.256 4.293 4.550 -0.001 0.000 0.286 224 Y C 2.505 178.448 175.900 0.072 0.000 1.155 224 Y CA 1.912 60.055 58.100 0.072 0.000 1.164 224 Y CB -0.482 38.045 38.460 0.112 0.000 0.978 224 Y HN 0.292 nan 8.280 nan 0.000 0.513 225 D N -0.039 120.506 120.400 0.241 0.000 2.116 225 D HA -0.213 4.427 4.640 -0.001 0.000 0.193 225 D C 2.146 178.173 176.300 -0.455 0.000 0.998 225 D CA 1.405 55.271 54.000 -0.225 0.000 0.836 225 D CB -0.343 40.513 40.800 0.093 0.000 0.951 225 D HN 0.198 nan 8.370 nan 0.000 0.449 226 I N 0.729 121.174 120.570 -0.208 0.000 2.179 226 I HA -0.228 3.941 4.170 -0.001 0.000 0.242 226 I C 2.138 178.130 176.117 -0.208 0.000 1.088 226 I CA 1.051 62.225 61.300 -0.210 0.000 1.357 226 I CB -1.103 36.822 38.000 -0.125 0.000 1.051 226 I HN 0.121 nan 8.210 nan 0.000 0.409 227 N N 0.496 119.095 118.700 -0.169 0.000 2.104 227 N HA -0.157 4.583 4.740 -0.001 0.000 0.190 227 N C 2.004 177.436 175.510 -0.131 0.000 1.024 227 N CA 1.230 54.193 53.050 -0.146 0.000 0.853 227 N CB -0.131 38.257 38.487 -0.165 0.000 1.008 227 N HN 0.380 nan 8.380 nan 0.000 0.424 228 G N -0.548 108.137 108.800 -0.191 0.000 2.408 228 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.217 228 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.217 228 G C 1.572 176.372 174.900 -0.167 0.000 1.150 228 G CA 1.176 46.157 45.100 -0.198 0.000 0.776 228 G HN 0.492 nan 8.290 nan 0.000 0.542 229 S N -0.717 114.745 115.700 -0.396 0.000 2.475 229 S HA 0.220 4.690 4.470 -0.001 0.000 0.224 229 S C 0.771 175.226 174.600 -0.242 0.000 1.042 229 S CA -0.090 57.864 58.200 -0.410 0.000 0.935 229 S CB 0.088 62.874 63.200 -0.690 0.000 0.801 229 S HN 0.002 nan 8.310 nan 0.000 0.509 230 V N 4.145 123.943 119.914 -0.193 0.000 2.461 230 V HA 0.338 4.458 4.120 -0.001 0.000 0.275 230 V C 0.515 176.558 176.094 -0.084 0.000 1.047 230 V CA -0.714 61.510 62.300 -0.127 0.000 0.955 230 V CB 0.562 32.320 31.823 -0.109 0.000 0.988 230 V HN 0.368 nan 8.190 nan 0.000 0.471 231 R N 3.095 123.556 120.500 -0.064 0.000 2.537 231 R HA 0.097 4.437 4.340 -0.001 0.000 0.280 231 R C 0.494 176.779 176.300 -0.025 0.000 1.058 231 R CA 0.091 56.172 56.100 -0.033 0.000 1.057 231 R CB -0.016 30.270 30.300 -0.023 0.000 0.973 231 R HN 0.936 nan 8.270 nan 0.000 0.438 232 D N 0.893 121.284 120.400 -0.014 0.000 2.746 232 D HA -0.164 4.476 4.640 -0.001 0.000 0.236 232 D C -0.698 175.597 176.300 -0.008 0.000 1.129 232 D CA 1.044 55.040 54.000 -0.007 0.000 0.691 232 D CB -0.981 39.819 40.800 -0.001 0.000 1.077 232 D HN 0.565 nan 8.370 nan 0.000 0.432 233 I N -3.871 116.688 120.570 -0.019 0.000 3.145 233 I HA 0.624 4.793 4.170 -0.001 0.000 0.313 233 I C -0.607 175.497 176.117 -0.022 0.000 1.122 233 I CA -1.025 60.268 61.300 -0.012 0.000 0.987 233 I CB 2.214 40.203 38.000 -0.020 0.000 1.236 233 I HN -0.141 nan 8.210 nan 0.000 0.453 234 N N 2.510 121.215 118.700 0.008 0.000 2.399 234 N HA 0.512 5.251 4.740 -0.001 0.000 0.280 234 N C -1.295 174.206 175.510 -0.014 0.000 1.008 234 N CA -0.383 52.662 53.050 -0.009 0.000 0.894 234 N CB 2.821 41.385 38.487 0.128 0.000 1.273 234 N HN 0.389 nan 8.380 nan 0.000 0.486 235 V N 2.682 122.456 119.914 -0.233 0.000 2.581 235 V HA 0.488 4.608 4.120 -0.001 0.000 0.303 235 V C -0.971 174.827 176.094 -0.494 0.000 1.041 235 V CA -0.594 61.586 62.300 -0.200 0.000 0.907 235 V CB 1.060 32.768 31.823 -0.193 0.000 0.994 235 V HN 0.509 nan 8.190 nan 0.000 0.442 236 Y N 3.706 123.946 120.300 -0.101 0.000 2.425 236 Y HA 0.691 5.240 4.550 -0.001 0.000 0.344 236 Y C -0.456 175.389 175.900 -0.092 0.000 0.969 236 Y CA -0.822 57.220 58.100 -0.096 0.000 1.052 236 Y CB 2.072 40.495 38.460 -0.062 0.000 1.215 236 Y HN 0.472 nan 8.280 nan 0.000 0.451 237 L N 4.233 125.455 121.223 -0.003 0.000 2.319 237 L HA 0.486 4.826 4.340 -0.001 0.000 0.281 237 L C -0.455 176.422 176.870 0.012 0.000 1.005 237 L CA -0.710 54.122 54.840 -0.013 0.000 0.828 237 L CB 0.600 42.616 42.059 -0.073 0.000 1.227 237 L HN 0.742 nan 8.230 nan 0.000 0.415 238 N N 4.242 122.940 118.700 -0.003 0.000 2.716 238 N HA -0.198 4.541 4.740 -0.001 0.000 0.250 238 N C 1.003 176.534 175.510 0.035 0.000 1.033 238 N CA 1.472 54.513 53.050 -0.015 0.000 0.727 238 N CB -1.129 37.334 38.487 -0.040 0.000 0.950 238 N HN 1.158 nan 8.380 nan 0.000 0.541 239 G N -1.911 106.932 108.800 0.072 0.000 2.199 239 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.254 239 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.254 239 G C 0.081 175.093 174.900 0.188 0.000 0.982 239 G CA 0.636 45.788 45.100 0.088 0.000 0.632 239 G HN 0.509 nan 8.290 nan 0.000 0.529 240 K N 1.092 121.588 120.400 0.159 0.000 2.213 240 K HA 0.539 4.858 4.320 -0.001 0.000 0.270 240 K C 0.407 177.013 176.600 0.010 0.000 1.002 240 K CA -0.057 56.298 56.287 0.112 0.000 0.868 240 K CB 1.534 34.058 32.500 0.040 0.000 1.093 240 K HN 0.158 nan 8.250 nan 0.000 0.454 241 S N 3.170 118.827 115.700 -0.072 0.000 2.537 241 S HA 0.045 4.514 4.470 -0.001 0.000 0.286 241 S C 1.191 175.572 174.600 -0.365 0.000 1.299 241 S CA -0.431 57.470 58.200 -0.497 0.000 1.067 241 S CB 0.248 63.258 63.200 -0.316 0.000 0.864 241 S HN 0.545 nan 8.310 nan 0.000 0.494 242 L N 4.550 125.476 121.223 -0.496 0.000 2.552 242 L HA 0.076 4.415 4.340 -0.001 0.000 0.227 242 L C 1.656 178.374 176.870 -0.254 0.000 1.146 242 L CA 0.427 54.985 54.840 -0.469 0.000 0.858 242 L CB -0.611 41.001 42.059 -0.745 0.000 0.969 242 L HN 0.891 nan 8.230 nan 0.000 0.451 243 K N -0.560 119.705 120.400 -0.225 0.000 3.658 243 K HA -0.256 4.063 4.320 -0.001 0.000 0.372 243 K C 0.691 177.242 176.600 -0.082 0.000 0.598 243 K CA 1.903 58.121 56.287 -0.115 0.000 1.635 243 K CB -1.698 30.775 32.500 -0.045 0.000 1.178 243 K HN 0.437 nan 8.250 nan 0.000 0.470 244 I N 0.035 120.567 120.570 -0.064 0.000 2.754 244 I HA 0.096 4.265 4.170 -0.001 0.000 0.285 244 I C 1.112 177.200 176.117 -0.049 0.000 1.166 244 I CA -0.162 61.123 61.300 -0.025 0.000 1.417 244 I CB 0.626 38.655 38.000 0.049 0.000 1.382 244 I HN 0.069 nan 8.210 nan 0.000 0.588 245 R N 2.944 123.424 120.500 -0.033 0.000 2.394 245 R HA 0.263 4.603 4.340 -0.001 0.000 0.220 245 R C -0.551 175.738 176.300 -0.017 0.000 0.887 245 R CA -0.114 55.966 56.100 -0.033 0.000 1.034 245 R CB -0.231 30.052 30.300 -0.029 0.000 1.179 245 R HN 0.979 nan 8.270 nan 0.000 0.561 246 N N -2.246 116.450 118.700 -0.006 0.000 3.277 246 N HA 0.035 4.775 4.740 -0.001 0.000 0.278 246 N C 0.016 175.572 175.510 0.076 0.000 1.544 246 N CA -0.740 52.327 53.050 0.027 0.000 0.869 246 N CB -0.218 38.275 38.487 0.010 0.000 1.584 246 N HN -0.240 nan 8.380 nan 0.000 0.564 247 F N 0.413 120.335 119.950 -0.047 0.000 2.234 247 F HA 0.207 4.733 4.527 -0.001 0.000 0.299 247 F C 2.081 177.845 175.800 -0.060 0.000 1.087 247 F CA 1.363 59.371 58.000 0.014 0.000 1.340 247 F CB -0.032 39.035 39.000 0.112 0.000 1.031 247 F HN 0.674 nan 8.300 nan 0.000 0.500 248 K N 0.167 120.340 120.400 -0.379 0.000 2.032 248 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 248 K C 1.883 178.250 176.600 -0.389 0.000 1.048 248 K CA 1.729 57.597 56.287 -0.698 0.000 0.927 248 K CB -0.220 31.680 32.500 -1.001 0.000 0.712 248 K HN 0.206 nan 8.250 nan 0.000 0.441 249 N N 0.127 118.689 118.700 -0.230 0.000 2.104 249 N HA -0.211 4.529 4.740 -0.001 0.000 0.190 249 N C 1.613 177.058 175.510 -0.109 0.000 1.024 249 N CA 1.228 54.196 53.050 -0.136 0.000 0.853 249 N CB -0.535 37.915 38.487 -0.063 0.000 1.008 249 N HN 0.326 nan 8.380 nan 0.000 0.424 250 Y N 1.710 121.881 120.300 -0.214 0.000 2.145 250 Y HA -0.140 4.409 4.550 -0.001 0.000 0.286 250 Y C 2.199 177.965 175.900 -0.224 0.000 1.145 250 Y CA 1.206 59.210 58.100 -0.160 0.000 1.148 250 Y CB -0.430 37.954 38.460 -0.126 0.000 0.981 250 Y HN -0.189 nan 8.280 nan 0.000 0.507 251 V N 0.916 120.507 119.914 -0.537 0.000 2.490 251 V HA -0.288 3.831 4.120 -0.001 0.000 0.250 251 V C 2.043 177.800 176.094 -0.562 0.000 1.061 251 V CA 2.231 64.029 62.300 -0.838 0.000 1.064 251 V CB -0.661 30.480 31.823 -1.136 0.000 0.670 251 V HN 0.440 nan 8.190 nan 0.000 0.461 252 E N 0.079 120.042 120.200 -0.396 0.000 2.267 252 E HA -0.183 4.167 4.350 -0.001 0.000 0.197 252 E C 2.076 178.534 176.600 -0.238 0.000 0.998 252 E CA 0.914 57.150 56.400 -0.273 0.000 0.830 252 E CB -0.215 29.363 29.700 -0.204 0.000 0.751 252 E HN 0.548 nan 8.360 nan 0.000 0.491 253 L N -0.324 120.730 121.223 -0.282 0.000 2.362 253 L HA -0.156 4.184 4.340 -0.001 0.000 0.219 253 L C 1.366 177.974 176.870 -0.437 0.000 1.134 253 L CA 0.868 55.510 54.840 -0.329 0.000 0.807 253 L CB -0.202 41.627 42.059 -0.382 0.000 0.927 253 L HN 0.212 nan 8.230 nan 0.000 0.447 254 Y N -1.435 118.607 120.300 -0.430 0.000 2.466 254 Y HA -0.038 4.511 4.550 -0.001 0.000 0.272 254 Y C 1.898 177.633 175.900 -0.275 0.000 1.169 254 Y CA -0.249 57.606 58.100 -0.407 0.000 1.285 254 Y CB 0.174 38.286 38.460 -0.579 0.000 1.078 254 Y HN 0.066 nan 8.280 nan 0.000 0.523 255 L N 0.857 122.000 121.223 -0.133 0.000 2.017 255 L HA -0.207 4.132 4.340 -0.001 0.000 0.208 255 L C 2.005 178.839 176.870 -0.060 0.000 1.073 255 L CA 1.902 56.677 54.840 -0.109 0.000 0.745 255 L CB -0.441 41.546 42.059 -0.119 0.000 0.894 255 L HN 0.023 nan 8.230 nan 0.000 0.432 256 K N -1.016 119.347 120.400 -0.061 0.000 2.063 256 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 256 K C 2.046 178.653 176.600 0.012 0.000 1.048 256 K CA 1.691 57.957 56.287 -0.035 0.000 0.928 256 K CB -0.241 32.224 32.500 -0.058 0.000 0.713 256 K HN 0.331 nan 8.250 nan 0.000 0.442 257 S N 0.956 116.693 115.700 0.062 0.000 2.387 257 S HA 0.018 4.487 4.470 -0.001 0.000 0.226 257 S C 1.136 175.831 174.600 0.159 0.000 1.026 257 S CA 0.447 58.742 58.200 0.158 0.000 0.972 257 S CB -0.061 63.361 63.200 0.369 0.000 0.814 257 S HN 0.109 nan 8.310 nan 0.000 0.477 277 P HA 0.615 nan 4.420 nan 0.000 0.271 277 P C 1.229 178.541 177.300 0.019 0.000 1.216 277 P CA -0.016 63.092 63.100 0.013 0.000 0.776 277 P CB 1.028 32.738 31.700 0.017 0.000 0.881 278 T N 0.889 115.444 114.554 0.001 0.000 2.746 278 T HA 0.003 4.353 4.350 -0.001 0.000 0.267 278 T C 0.920 175.612 174.700 -0.014 0.000 1.039 278 T CA 1.017 63.112 62.100 -0.008 0.000 1.142 278 T CB -0.255 68.595 68.868 -0.030 0.000 0.866 278 T HN 0.328 nan 8.240 nan 0.000 0.444 279 I N 1.627 122.182 120.570 -0.025 0.000 2.378 279 I HA 0.419 4.588 4.170 -0.001 0.000 0.291 279 I C -1.032 175.119 176.117 0.057 0.000 0.992 279 I CA -1.013 60.272 61.300 -0.025 0.000 1.154 279 I CB 1.920 39.840 38.000 -0.134 0.000 1.315 279 I HN 0.033 nan 8.210 nan 0.000 0.448 280 L N 8.596 129.904 121.223 0.141 0.000 2.276 280 L HA 0.462 4.801 4.340 -0.001 0.000 0.286 280 L C -1.303 175.764 176.870 0.328 0.000 1.024 280 L CA -0.217 54.719 54.840 0.159 0.000 0.826 280 L CB 0.737 42.804 42.059 0.013 0.000 1.211 280 L HN 0.494 nan 8.230 nan 0.000 0.422 281 Y N 4.091 124.511 120.300 0.200 0.000 2.409 281 Y HA 0.712 5.261 4.550 -0.001 0.000 0.339 281 Y C -0.805 175.272 175.900 0.295 0.000 1.033 281 Y CA -0.467 57.778 58.100 0.242 0.000 1.094 281 Y CB 1.449 39.973 38.460 0.107 0.000 1.210 281 Y HN 0.782 nan 8.280 nan 0.000 0.456 282 E N 4.695 124.517 120.200 -0.631 0.000 2.304 282 E HA 0.275 4.624 4.350 -0.001 0.000 0.277 282 E C -1.597 174.534 176.600 -0.782 0.000 0.898 282 E CA -1.019 55.012 56.400 -0.615 0.000 0.764 282 E CB 1.370 30.950 29.700 -0.200 0.000 1.216 282 E HN 0.768 nan 8.360 nan 0.000 0.419 283 R N 5.663 125.858 120.500 -0.510 0.000 2.248 283 R HA 0.167 4.506 4.340 -0.001 0.000 0.328 283 R C 0.657 176.908 176.300 -0.083 0.000 1.067 283 R CA -0.223 55.783 56.100 -0.157 0.000 0.924 283 R CB 0.325 30.659 30.300 0.057 0.000 1.013 283 R HN 0.562 nan 8.270 nan 0.000 0.454 284 I N 2.824 123.366 120.570 -0.047 0.000 2.400 284 I HA -0.037 4.132 4.170 -0.001 0.000 0.248 284 I C 0.386 176.521 176.117 0.031 0.000 1.109 284 I CA 0.877 62.156 61.300 -0.035 0.000 1.425 284 I CB -1.178 36.789 38.000 -0.054 0.000 1.094 284 I HN 0.706 nan 8.210 nan 0.000 0.425 285 N N -1.484 117.276 118.700 0.099 0.000 3.378 285 N HA 0.107 4.846 4.740 -0.001 0.000 0.294 285 N C -0.125 175.457 175.510 0.119 0.000 1.544 285 N CA -0.603 52.512 53.050 0.108 0.000 0.872 285 N CB -0.160 38.404 38.487 0.128 0.000 1.670 285 N HN -0.332 nan 8.380 nan 0.000 0.551 286 N N -0.738 118.021 118.700 0.098 0.000 2.609 286 N HA 0.034 4.773 4.740 -0.001 0.000 0.190 286 N C 0.221 175.755 175.510 0.041 0.000 1.157 286 N CA 0.559 53.648 53.050 0.065 0.000 0.918 286 N CB -0.173 38.344 38.487 0.049 0.000 0.978 286 N HN 0.437 nan 8.380 nan 0.000 0.448 287 R N -2.002 118.548 120.500 0.083 0.000 2.446 287 R HA 0.159 4.498 4.340 -0.001 0.000 0.254 287 R C -0.632 175.500 176.300 -0.279 0.000 0.918 287 R CA -0.028 56.031 56.100 -0.068 0.000 1.069 287 R CB 0.657 30.948 30.300 -0.016 0.000 1.194 287 R HN 0.057 nan 8.270 nan 0.000 0.534 288 W N 1.265 122.551 121.300 -0.023 0.000 2.830 288 W HA 0.366 5.025 4.660 -0.001 0.000 0.335 288 W C -0.737 175.751 176.519 -0.051 0.000 1.043 288 W CA -0.527 56.799 57.345 -0.031 0.000 1.239 288 W CB 1.460 30.917 29.460 -0.005 0.000 1.378 288 W HN -0.191 nan 8.180 nan 0.000 0.456 289 E N 1.945 122.218 120.200 0.122 0.000 2.222 289 E HA 0.721 5.070 4.350 -0.001 0.000 0.267 289 E C -1.228 175.483 176.600 0.185 0.000 0.884 289 E CA -1.133 55.325 56.400 0.097 0.000 0.764 289 E CB 2.926 32.754 29.700 0.213 0.000 1.169 289 E HN 0.088 nan 8.360 nan 0.000 0.413 290 V N 1.285 121.265 119.914 0.109 0.000 2.709 290 V HA 0.768 4.887 4.120 -0.001 0.000 0.308 290 V C -0.712 175.570 176.094 0.313 0.000 1.062 290 V CA -0.734 61.705 62.300 0.233 0.000 0.901 290 V CB 1.753 33.603 31.823 0.045 0.000 1.003 290 V HN 0.814 nan 8.190 nan 0.000 0.425 291 A N 3.765 126.910 122.820 0.541 0.000 2.413 291 A HA 0.965 5.284 4.320 -0.001 0.000 0.307 291 A C -1.547 176.424 177.584 0.645 0.000 1.087 291 A CA -0.527 51.833 52.037 0.538 0.000 0.750 291 A CB 1.773 20.956 19.000 0.306 0.000 1.296 291 A HN 0.952 nan 8.150 nan 0.000 0.423 292 F N 0.941 121.120 119.950 0.382 0.000 2.556 292 F HA 0.750 5.276 4.527 -0.001 0.000 0.314 292 F C -0.147 175.764 175.800 0.184 0.000 1.106 292 F CA -0.075 58.108 58.000 0.305 0.000 0.911 292 F CB 1.834 40.972 39.000 0.230 0.000 1.190 292 F HN 0.934 nan 8.300 nan 0.000 0.448 293 A N 4.000 126.434 122.820 -0.643 0.000 2.515 293 A HA 0.744 5.063 4.320 -0.001 0.000 0.296 293 A C -1.721 175.365 177.584 -0.830 0.000 1.094 293 A CA -0.815 50.907 52.037 -0.525 0.000 0.718 293 A CB 1.414 20.276 19.000 -0.230 0.000 1.307 293 A HN 0.601 nan 8.150 nan 0.000 0.408 294 V N 2.203 121.906 119.914 -0.352 0.000 2.555 294 V HA 0.408 4.528 4.120 -0.001 0.000 0.286 294 V C 0.923 177.000 176.094 -0.028 0.000 1.044 294 V CA 0.268 62.477 62.300 -0.151 0.000 1.026 294 V CB 0.941 32.775 31.823 0.018 0.000 0.981 294 V HN 1.020 nan 8.190 nan 0.000 0.480 295 S N 1.991 117.703 115.700 0.020 0.000 2.585 295 S HA 0.480 4.949 4.470 -0.001 0.000 0.277 295 S C 0.819 175.460 174.600 0.070 0.000 1.241 295 S CA -0.012 58.238 58.200 0.084 0.000 1.041 295 S CB 1.499 64.713 63.200 0.023 0.000 0.987 295 S HN 0.823 nan 8.310 nan 0.000 0.512 296 D N 1.663 122.112 120.400 0.081 0.000 2.162 296 D HA 0.079 4.718 4.640 -0.001 0.000 0.203 296 D C 1.470 177.797 176.300 0.045 0.000 0.967 296 D CA 1.103 55.140 54.000 0.061 0.000 0.840 296 D CB -0.267 40.573 40.800 0.066 0.000 0.972 296 D HN 0.551 nan 8.370 nan 0.000 0.482 297 I N -0.764 119.827 120.570 0.036 0.000 4.033 297 I HA 0.213 4.382 4.170 -0.001 0.000 0.296 297 I C 0.779 176.917 176.117 0.034 0.000 1.210 297 I CA 1.205 62.521 61.300 0.026 0.000 1.341 297 I CB 0.550 38.555 38.000 0.008 0.000 1.369 297 I HN 0.406 nan 8.210 nan 0.000 0.453 298 S N -0.554 115.161 115.700 0.024 0.000 2.655 298 S HA 0.357 4.827 4.470 -0.001 0.000 0.266 298 S C -0.912 173.713 174.600 0.042 0.000 1.149 298 S CA -0.716 57.517 58.200 0.055 0.000 0.818 298 S CB 1.440 64.665 63.200 0.042 0.000 1.130 298 S HN -0.031 nan 8.310 nan 0.000 0.476 299 F N 2.506 122.426 119.950 -0.050 0.000 2.578 299 F HA 0.452 4.978 4.527 -0.001 0.000 0.376 299 F C 0.188 175.866 175.800 -0.204 0.000 1.085 299 F CA 0.694 58.640 58.000 -0.090 0.000 1.260 299 F CB 0.321 39.296 39.000 -0.042 0.000 1.095 299 F HN 0.512 nan 8.300 nan 0.000 0.573 300 Q N 4.655 123.762 119.800 -1.155 0.000 2.372 300 Q HA 0.355 4.694 4.340 -0.001 0.000 0.273 300 Q C -1.366 173.672 176.000 -1.604 0.000 1.078 300 Q CA -0.928 54.062 55.803 -1.356 0.000 0.806 300 Q CB 2.335 30.046 28.738 -1.711 0.000 1.332 300 Q HN 0.764 nan 8.270 nan 0.000 0.435 301 Q N 0.397 119.527 119.800 -1.115 0.000 2.345 301 Q HA 0.762 5.101 4.340 -0.001 0.000 0.275 301 Q C -1.448 174.304 176.000 -0.413 0.000 1.063 301 Q CA -0.425 54.966 55.803 -0.688 0.000 0.819 301 Q CB 1.818 30.299 28.738 -0.428 0.000 1.356 301 Q HN 0.562 nan 8.270 nan 0.000 0.418 302 I N 2.411 122.793 120.570 -0.313 0.000 2.468 302 I HA 0.643 4.812 4.170 -0.001 0.000 0.285 302 I C -0.989 175.064 176.117 -0.106 0.000 1.039 302 I CA -0.443 60.743 61.300 -0.190 0.000 1.074 302 I CB 2.087 40.009 38.000 -0.130 0.000 1.228 302 I HN 0.905 nan 8.210 nan 0.000 0.436 303 S N 5.077 120.589 115.700 -0.312 0.000 2.569 303 S HA 0.796 5.265 4.470 -0.001 0.000 0.280 303 S C -1.104 173.145 174.600 -0.585 0.000 1.111 303 S CA -0.736 57.345 58.200 -0.199 0.000 0.887 303 S CB 1.907 65.130 63.200 0.039 0.000 1.095 303 S HN 0.276 nan 8.310 nan 0.000 0.476 304 F N 0.322 120.334 119.950 0.105 0.000 2.547 304 F HA 0.622 5.148 4.527 -0.001 0.000 0.316 304 F C -0.672 175.052 175.800 -0.126 0.000 1.121 304 F CA -0.944 57.046 58.000 -0.016 0.000 0.911 304 F CB 2.344 41.290 39.000 -0.090 0.000 1.179 304 F HN 0.454 nan 8.300 nan 0.000 0.443 305 V N 3.481 123.399 119.914 0.007 0.000 2.350 305 V HA 0.289 4.408 4.120 -0.001 0.000 0.285 305 V C -0.459 175.600 176.094 -0.058 0.000 1.014 305 V CA -1.184 61.030 62.300 -0.143 0.000 0.831 305 V CB 1.195 32.899 31.823 -0.198 0.000 1.000 305 V HN 0.838 nan 8.190 nan 0.000 0.433 306 N N 3.449 122.076 118.700 -0.122 0.000 2.716 306 N HA -0.226 4.514 4.740 -0.001 0.000 0.250 306 N C 0.836 176.308 175.510 -0.064 0.000 1.033 306 N CA 1.202 54.196 53.050 -0.094 0.000 0.727 306 N CB -1.246 37.205 38.487 -0.061 0.000 0.950 306 N HN 0.888 nan 8.380 nan 0.000 0.541 307 S N -2.835 112.834 115.700 -0.052 0.000 2.857 307 S HA -0.239 4.230 4.470 -0.001 0.000 0.268 307 S C 0.350 174.980 174.600 0.051 0.000 1.297 307 S CA 1.011 59.183 58.200 -0.046 0.000 1.280 307 S CB -1.197 61.940 63.200 -0.106 0.000 1.562 307 S HN 0.570 nan 8.310 nan 0.000 0.661 308 I N 2.096 122.697 120.570 0.052 0.000 2.496 308 I HA 0.391 4.560 4.170 -0.001 0.000 0.285 308 I C 0.746 176.946 176.117 0.139 0.000 1.080 308 I CA 0.033 61.344 61.300 0.019 0.000 1.404 308 I CB 0.917 38.844 38.000 -0.121 0.000 1.403 308 I HN 0.319 nan 8.210 nan 0.000 0.539 309 A N 4.650 127.547 122.820 0.130 0.000 2.395 309 A HA 0.323 4.643 4.320 -0.001 0.000 0.286 309 A C 0.577 178.132 177.584 -0.048 0.000 1.193 309 A CA -0.410 51.640 52.037 0.022 0.000 0.852 309 A CB -0.506 18.567 19.000 0.121 0.000 1.118 309 A HN 0.767 nan 8.150 nan 0.000 0.524 310 T N 0.891 115.411 114.554 -0.056 0.000 3.579 310 T HA 0.265 4.615 4.350 -0.001 0.000 0.328 310 T C 1.175 175.902 174.700 0.046 0.000 1.481 310 T CA 0.087 62.229 62.100 0.070 0.000 1.144 310 T CB -0.403 68.617 68.868 0.254 0.000 1.205 310 T HN 0.733 nan 8.240 nan 0.000 0.812 311 T N -0.468 114.102 114.554 0.028 0.000 3.035 311 T HA 0.018 4.367 4.350 -0.001 0.000 0.268 311 T C 1.451 176.181 174.700 0.050 0.000 1.109 311 T CA 0.229 62.350 62.100 0.035 0.000 1.119 311 T CB -0.240 68.670 68.868 0.070 0.000 0.900 311 T HN 0.360 nan 8.240 nan 0.000 0.503 312 M N 1.200 120.844 119.600 0.074 0.000 2.419 312 M HA 0.341 4.821 4.480 -0.001 0.000 0.252 312 M C 1.703 178.069 176.300 0.110 0.000 1.143 312 M CA 0.201 55.551 55.300 0.083 0.000 0.985 312 M CB -0.845 31.804 32.600 0.082 0.000 1.489 312 M HN 0.585 nan 8.290 nan 0.000 0.484 313 G N 1.122 109.995 108.800 0.121 0.000 2.561 313 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.289 313 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.289 313 G C 0.340 175.380 174.900 0.233 0.000 1.169 313 G CA 0.086 45.253 45.100 0.111 0.000 0.980 313 G HN 1.041 nan 8.290 nan 0.000 0.550 314 G N -3.655 105.236 108.800 0.153 0.000 2.280 314 G HA2 0.421 4.380 3.960 -0.001 0.000 0.277 314 G HA3 0.421 4.380 3.960 -0.001 0.000 0.277 314 G C 1.083 176.132 174.900 0.249 0.000 1.288 314 G CA 1.520 46.758 45.100 0.229 0.000 1.075 314 G HN 2.334 nan 8.290 nan 0.000 0.480 315 T N -1.386 113.376 114.554 0.347 0.000 2.867 315 T HA -0.105 4.245 4.350 -0.001 0.000 0.268 315 T C 2.020 177.063 174.700 0.572 0.000 1.057 315 T CA 2.471 64.788 62.100 0.362 0.000 1.136 315 T CB -0.558 68.500 68.868 0.317 0.000 0.874 315 T HN 1.117 nan 8.240 nan 0.000 0.466 316 H N 1.237 120.565 119.070 0.431 0.000 2.363 316 H HA 0.122 4.678 4.556 -0.001 0.000 0.301 316 H C 2.165 177.767 175.328 0.457 0.000 1.074 316 H CA 1.056 57.406 56.048 0.503 0.000 1.354 316 H CB -1.254 28.616 29.762 0.180 0.000 1.397 316 H HN 0.328 nan 8.280 nan 0.000 0.516 317 V N 2.359 122.090 119.914 -0.306 0.000 2.343 317 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 317 V C 2.189 178.331 176.094 0.081 0.000 1.051 317 V CA 1.973 64.198 62.300 -0.126 0.000 1.036 317 V CB -0.524 31.196 31.823 -0.172 0.000 0.654 317 V HN 0.394 nan 8.190 nan 0.000 0.451 318 N N -0.497 118.265 118.700 0.103 0.000 2.142 318 N HA -0.185 4.554 4.740 -0.001 0.000 0.186 318 N C 1.747 177.351 175.510 0.157 0.000 1.023 318 N CA 1.563 54.669 53.050 0.093 0.000 0.852 318 N CB -0.612 37.928 38.487 0.088 0.000 0.998 318 N HN 0.599 nan 8.380 nan 0.000 0.424 319 Y N 1.937 122.302 120.300 0.110 0.000 2.081 319 Y HA -0.181 4.368 4.550 -0.001 0.000 0.280 319 Y C 2.039 177.963 175.900 0.041 0.000 1.163 319 Y CA 1.335 59.491 58.100 0.093 0.000 1.135 319 Y CB -0.425 38.175 38.460 0.233 0.000 0.970 319 Y HN -0.073 nan 8.280 nan 0.000 0.498 320 I N 0.057 120.595 120.570 -0.054 0.000 2.193 320 I HA -0.237 3.932 4.170 -0.001 0.000 0.240 320 I C 2.586 178.673 176.117 -0.050 0.000 1.084 320 I CA 2.093 63.299 61.300 -0.158 0.000 1.365 320 I CB -1.949 36.073 38.000 0.037 0.000 1.064 320 I HN 0.432 nan 8.210 nan 0.000 0.410 321 T N -1.461 113.116 114.554 0.037 0.000 2.777 321 T HA -0.141 4.208 4.350 -0.001 0.000 0.266 321 T C 1.579 176.270 174.700 -0.015 0.000 1.040 321 T CA 1.243 63.370 62.100 0.046 0.000 1.141 321 T CB -0.415 68.462 68.868 0.014 0.000 0.868 321 T HN 0.122 nan 8.240 nan 0.000 0.444 322 D N 1.408 121.791 120.400 -0.029 0.000 2.123 322 D HA -0.105 4.534 4.640 -0.001 0.000 0.196 322 D C 2.410 178.685 176.300 -0.042 0.000 0.992 322 D CA 1.232 55.214 54.000 -0.030 0.000 0.833 322 D CB -0.410 40.388 40.800 -0.003 0.000 0.954 322 D HN 0.556 nan 8.370 nan 0.000 0.455 323 Q N -0.201 119.552 119.800 -0.080 0.000 2.050 323 Q HA -0.101 4.238 4.340 -0.001 0.000 0.202 323 Q C 2.484 178.444 176.000 -0.066 0.000 0.980 323 Q CA 0.849 56.590 55.803 -0.103 0.000 0.840 323 Q CB -0.061 28.551 28.738 -0.209 0.000 0.898 323 Q HN 0.352 nan 8.270 nan 0.000 0.424 324 I N -0.267 120.277 120.570 -0.044 0.000 2.202 324 I HA -0.254 3.916 4.170 -0.001 0.000 0.242 324 I C 2.215 178.321 176.117 -0.017 0.000 1.091 324 I CA 0.741 62.032 61.300 -0.014 0.000 1.368 324 I CB -0.213 37.813 38.000 0.042 0.000 1.058 324 I HN 0.049 nan 8.210 nan 0.000 0.410 325 V N 1.032 120.940 119.914 -0.010 0.000 2.295 325 V HA -0.330 3.789 4.120 -0.001 0.000 0.246 325 V C 2.540 178.618 176.094 -0.026 0.000 1.049 325 V CA 1.996 64.286 62.300 -0.017 0.000 1.024 325 V CB -0.685 31.123 31.823 -0.024 0.000 0.648 325 V HN 0.416 nan 8.190 nan 0.000 0.447 326 K N 0.074 120.457 120.400 -0.028 0.000 2.057 326 K HA -0.238 4.081 4.320 -0.001 0.000 0.207 326 K C 2.250 178.835 176.600 -0.025 0.000 1.049 326 K CA 1.762 58.034 56.287 -0.026 0.000 0.931 326 K CB -0.095 32.389 32.500 -0.026 0.000 0.714 326 K HN 0.386 nan 8.250 nan 0.000 0.440 327 K N 0.394 120.777 120.400 -0.029 0.000 2.057 327 K HA -0.048 4.271 4.320 -0.001 0.000 0.206 327 K C 2.099 178.684 176.600 -0.025 0.000 1.050 327 K CA 1.356 57.627 56.287 -0.027 0.000 0.935 327 K CB -0.064 32.417 32.500 -0.031 0.000 0.715 327 K HN 0.140 nan 8.250 nan 0.000 0.439 328 I N 0.350 120.900 120.570 -0.033 0.000 2.179 328 I HA -0.316 3.853 4.170 -0.001 0.000 0.242 328 I C 2.524 178.631 176.117 -0.017 0.000 1.088 328 I CA 1.043 62.322 61.300 -0.035 0.000 1.357 328 I CB -0.310 37.658 38.000 -0.054 0.000 1.051 328 I HN 0.162 nan 8.210 nan 0.000 0.409 329 S N 0.474 116.163 115.700 -0.019 0.000 2.370 329 S HA -0.289 4.180 4.470 -0.001 0.000 0.226 329 S C 2.261 176.861 174.600 -0.001 0.000 1.033 329 S CA 2.070 60.262 58.200 -0.013 0.000 1.011 329 S CB -0.341 62.846 63.200 -0.022 0.000 0.852 329 S HN 0.562 nan 8.310 nan 0.000 0.457 330 E N 0.693 120.891 120.200 -0.004 0.000 2.110 330 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 330 E C 1.846 178.452 176.600 0.010 0.000 0.988 330 E CA 1.506 57.906 56.400 -0.000 0.000 0.804 330 E CB -0.893 28.804 29.700 -0.006 0.000 0.745 330 E HN 0.804 nan 8.360 nan 0.000 0.458 331 I N -0.257 120.323 120.570 0.016 0.000 2.252 331 I HA -0.147 4.022 4.170 -0.001 0.000 0.245 331 I C 2.707 178.864 176.117 0.067 0.000 1.102 331 I CA 0.885 62.207 61.300 0.036 0.000 1.385 331 I CB -0.044 37.979 38.000 0.039 0.000 1.064 331 I HN 0.218 nan 8.210 nan 0.000 0.414 332 L N 0.548 121.817 121.223 0.077 0.000 2.046 332 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 332 L C 1.589 178.497 176.870 0.064 0.000 1.077 332 L CA 1.164 56.074 54.840 0.115 0.000 0.747 332 L CB -0.164 41.951 42.059 0.094 0.000 0.896 332 L HN 0.102 nan 8.230 nan 0.000 0.432 333 K N 0.872 121.292 120.400 0.032 0.000 2.150 333 K HA 0.179 4.498 4.320 -0.001 0.000 0.261 333 K C -0.507 176.098 176.600 0.009 0.000 1.127 333 K CA 0.054 56.350 56.287 0.015 0.000 0.989 333 K CB 0.234 32.737 32.500 0.006 0.000 1.475 333 K HN -0.067 nan 8.250 nan 0.000 0.391 341 K N 1.290 121.544 120.400 -0.243 0.000 2.295 341 K HA 0.426 4.745 4.320 -0.001 0.000 0.270 341 K C 1.188 177.590 176.600 -0.331 0.000 1.011 341 K CA 0.333 56.435 56.287 -0.309 0.000 0.953 341 K CB 1.283 33.474 32.500 -0.515 0.000 0.956 341 K HN 0.784 nan 8.250 nan 0.000 0.477 342 S N 1.798 117.396 115.700 -0.170 0.000 2.383 342 S HA -0.175 4.294 4.470 -0.001 0.000 0.229 342 S C 1.618 176.173 174.600 -0.075 0.000 1.030 342 S CA 1.555 59.699 58.200 -0.094 0.000 1.002 342 S CB -0.322 62.864 63.200 -0.023 0.000 0.829 342 S HN 0.691 nan 8.310 nan 0.000 0.467 343 F N 1.995 121.928 119.950 -0.028 0.000 2.333 343 F HA 0.002 4.528 4.527 -0.001 0.000 0.300 343 F C 1.962 177.758 175.800 -0.007 0.000 1.083 343 F CA 0.785 58.766 58.000 -0.032 0.000 1.395 343 F CB -0.959 38.025 39.000 -0.027 0.000 1.056 343 F HN 0.119 nan 8.300 nan 0.000 0.529 344 Q N 0.902 120.365 119.800 -0.562 0.000 2.119 344 Q HA -0.053 4.286 4.340 -0.001 0.000 0.201 344 Q C 2.323 178.273 176.000 -0.084 0.000 0.972 344 Q CA 1.966 57.579 55.803 -0.317 0.000 0.847 344 Q CB -0.208 28.259 28.738 -0.451 0.000 0.903 344 Q HN 0.569 nan 8.270 nan 0.000 0.433 345 I N 0.474 120.992 120.570 -0.086 0.000 2.193 345 I HA -0.250 3.919 4.170 -0.001 0.000 0.240 345 I C 2.441 178.597 176.117 0.066 0.000 1.084 345 I CA 0.962 62.255 61.300 -0.010 0.000 1.365 345 I CB -0.275 37.708 38.000 -0.029 0.000 1.064 345 I HN 0.095 nan 8.210 nan 0.000 0.410 346 K N 1.008 121.436 120.400 0.047 0.000 2.044 346 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 346 K C 1.574 178.291 176.600 0.195 0.000 1.049 346 K CA 1.608 57.930 56.287 0.058 0.000 0.927 346 K CB -0.145 32.300 32.500 -0.092 0.000 0.713 346 K HN 0.330 nan 8.250 nan 0.000 0.443 347 N N 1.060 119.870 118.700 0.185 0.000 2.515 347 N HA -0.046 4.694 4.740 -0.001 0.000 0.191 347 N C 0.346 175.960 175.510 0.173 0.000 1.182 347 N CA 0.408 53.591 53.050 0.223 0.000 0.879 347 N CB 0.098 38.713 38.487 0.214 0.000 0.984 347 N HN 0.264 nan 8.380 nan 0.000 0.453 348 N N 0.344 119.142 118.700 0.165 0.000 2.214 348 N HA 0.085 4.824 4.740 -0.001 0.000 0.214 348 N C -0.196 175.407 175.510 0.155 0.000 1.132 348 N CA -0.026 53.105 53.050 0.134 0.000 0.856 348 N CB 0.922 39.474 38.487 0.108 0.000 1.020 348 N HN 0.263 nan 8.380 nan 0.000 0.509 349 M N 0.431 120.160 119.600 0.216 0.000 2.294 349 M HA 0.340 4.820 4.480 -0.001 0.000 0.335 349 M C -1.562 174.754 176.300 0.026 0.000 1.079 349 M CA -0.601 54.823 55.300 0.207 0.000 0.982 349 M CB 1.604 34.498 32.600 0.489 0.000 1.651 349 M HN -0.129 nan 8.290 nan 0.000 0.437 350 F N 6.136 125.880 119.950 -0.344 0.000 2.375 350 F HA 0.554 5.080 4.527 -0.001 0.000 0.361 350 F C -1.304 174.273 175.800 -0.372 0.000 1.117 350 F CA -1.079 56.673 58.000 -0.414 0.000 1.037 350 F CB 0.942 39.726 39.000 -0.360 0.000 1.192 350 F HN 0.601 nan 8.300 nan 0.000 0.452 351 I N 6.464 127.060 120.570 0.043 0.000 2.412 351 I HA 0.446 4.615 4.170 -0.001 0.000 0.296 351 I C -1.537 174.584 176.117 0.008 0.000 0.987 351 I CA -0.286 61.117 61.300 0.172 0.000 1.180 351 I CB 0.930 39.103 38.000 0.290 0.000 1.340 351 I HN 0.383 nan 8.210 nan 0.000 0.455 352 F N 7.408 127.524 119.950 0.276 0.000 2.482 352 F HA 0.617 5.143 4.527 -0.001 0.000 0.331 352 F C -0.322 175.760 175.800 0.470 0.000 1.115 352 F CA -0.513 57.694 58.000 0.345 0.000 0.955 352 F CB 1.304 40.459 39.000 0.259 0.000 1.136 352 F HN 0.120 nan 8.300 nan 0.000 0.452 353 I N 2.846 123.767 120.570 0.585 0.000 2.499 353 I HA 0.307 4.476 4.170 -0.001 0.000 0.288 353 I C -1.067 175.124 176.117 0.124 0.000 1.048 353 I CA -0.698 60.823 61.300 0.368 0.000 1.062 353 I CB 2.171 40.353 38.000 0.303 0.000 1.238 353 I HN 0.466 nan 8.210 nan 0.000 0.426 354 N N 6.080 124.617 118.700 -0.270 0.000 2.483 354 N HA 0.644 5.383 4.740 -0.001 0.000 0.267 354 N C -1.121 174.152 175.510 -0.396 0.000 0.998 354 N CA -0.408 52.339 53.050 -0.505 0.000 0.918 354 N CB 1.324 39.014 38.487 -1.328 0.000 1.215 354 N HN 0.772 nan 8.380 nan 0.000 0.500 355 C N 2.021 121.060 119.300 -0.435 0.000 3.080 355 C HA 0.744 5.203 4.460 -0.001 0.000 0.307 355 C C -0.954 173.662 174.990 -0.623 0.000 1.311 355 C CA -1.228 57.316 59.018 -0.790 0.000 1.533 355 C CB 0.294 27.126 27.740 -1.514 0.000 1.970 355 C HN 0.551 nan 8.230 nan 0.000 0.467 356 L N 2.613 123.430 121.223 -0.676 0.000 2.325 356 L HA 0.645 4.984 4.340 -0.001 0.000 0.281 356 L C -0.621 176.001 176.870 -0.415 0.000 1.004 356 L CA -0.462 54.130 54.840 -0.414 0.000 0.823 356 L CB 1.359 43.262 42.059 -0.261 0.000 1.236 356 L HN 0.572 nan 8.230 nan 0.000 0.415 357 I N 2.423 122.798 120.570 -0.325 0.000 2.509 357 I HA 0.302 4.471 4.170 -0.001 0.000 0.293 357 I C 0.207 176.256 176.117 -0.114 0.000 1.020 357 I CA -0.602 60.544 61.300 -0.258 0.000 1.088 357 I CB 2.060 39.828 38.000 -0.387 0.000 1.267 357 I HN 0.626 nan 8.210 nan 0.000 0.430 358 E N 5.308 125.490 120.200 -0.031 0.000 2.344 358 E HA 0.079 4.429 4.350 -0.001 0.000 0.270 358 E C -0.291 176.306 176.600 -0.005 0.000 1.021 358 E CA -0.227 56.170 56.400 -0.005 0.000 0.887 358 E CB 0.232 29.949 29.700 0.028 0.000 0.997 358 E HN 0.337 nan 8.360 nan 0.000 0.429 359 N N 2.169 120.867 118.700 -0.004 0.000 2.689 359 N HA -0.129 4.610 4.740 -0.001 0.000 0.263 359 N C -2.466 173.035 175.510 -0.014 0.000 0.987 359 N CA 0.470 53.525 53.050 0.008 0.000 0.782 359 N CB -1.242 37.256 38.487 0.019 0.000 0.903 359 N HN 0.402 nan 8.380 nan 0.000 0.547 360 P HA 0.331 nan 4.420 nan 0.000 0.272 360 P C -0.563 176.599 177.300 -0.230 0.000 1.230 360 P CA -0.211 62.764 63.100 -0.209 0.000 0.788 360 P CB 0.999 32.506 31.700 -0.322 0.000 0.949 361 A N 1.761 124.343 122.820 -0.398 0.000 2.374 361 A HA 0.811 5.130 4.320 -0.001 0.000 0.317 361 A C -1.162 176.118 177.584 -0.507 0.000 1.094 361 A CA -0.515 51.374 52.037 -0.247 0.000 0.765 361 A CB 0.832 19.776 19.000 -0.094 0.000 1.268 361 A HN 0.406 nan 8.150 nan 0.000 0.438 362 F N -0.631 119.322 119.950 0.005 0.000 2.640 362 F HA 0.440 4.967 4.527 -0.001 0.000 0.324 362 F C 1.836 177.636 175.800 -0.000 0.000 1.077 362 F CA 0.128 58.130 58.000 0.003 0.000 0.965 362 F CB 2.042 41.035 39.000 -0.013 0.000 1.351 362 F HN 0.651 nan 8.300 nan 0.000 0.487 363 T N -2.779 111.895 114.554 0.201 0.000 2.915 363 T HA 0.051 4.400 4.350 -0.001 0.000 0.269 363 T C 0.529 175.267 174.700 0.064 0.000 1.071 363 T CA 1.136 63.296 62.100 0.100 0.000 1.132 363 T CB -0.362 68.553 68.868 0.079 0.000 0.878 363 T HN 0.584 nan 8.240 nan 0.000 0.479 364 S N -0.740 115.003 115.700 0.070 0.000 2.638 364 S HA 0.486 4.955 4.470 -0.001 0.000 0.274 364 S C 0.504 175.078 174.600 -0.043 0.000 1.157 364 S CA -0.659 57.533 58.200 -0.014 0.000 0.826 364 S CB 1.882 65.058 63.200 -0.040 0.000 1.139 364 S HN 0.019 nan 8.310 nan 0.000 0.474 365 Q N 1.257 120.996 119.800 -0.101 0.000 2.181 365 Q HA -0.094 4.245 4.340 -0.001 0.000 0.205 365 Q C 1.819 177.737 176.000 -0.136 0.000 0.980 365 Q CA 2.863 58.597 55.803 -0.115 0.000 0.862 365 Q CB -1.138 27.515 28.738 -0.141 0.000 0.905 365 Q HN 0.972 nan 8.270 nan 0.000 0.429 366 T N -2.572 111.907 114.554 -0.126 0.000 3.035 366 T HA -0.030 4.319 4.350 -0.001 0.000 0.268 366 T C 0.399 174.959 174.700 -0.234 0.000 1.109 366 T CA 0.679 62.692 62.100 -0.146 0.000 1.119 366 T CB -0.259 68.553 68.868 -0.093 0.000 0.900 366 T HN 0.458 nan 8.240 nan 0.000 0.503 367 K N 0.769 120.990 120.400 -0.298 0.000 3.071 367 K HA -0.206 4.113 4.320 -0.001 0.000 0.265 367 K C 0.639 177.060 176.600 -0.298 0.000 1.060 367 K CA 0.922 56.822 56.287 -0.645 0.000 0.767 367 K CB -1.478 30.237 32.500 -1.309 0.000 1.241 367 K HN 0.599 nan 8.250 nan 0.000 0.486 368 E N 0.486 120.648 120.200 -0.064 0.000 2.358 368 E HA -0.081 4.268 4.350 -0.001 0.000 0.195 368 E C 0.480 177.167 176.600 0.144 0.000 1.010 368 E CA 0.520 56.935 56.400 0.024 0.000 0.856 368 E CB 0.237 29.952 29.700 0.024 0.000 0.795 368 E HN 0.331 nan 8.360 nan 0.000 0.504 369 Q N 1.230 121.176 119.800 0.244 0.000 2.275 369 Q HA 0.245 4.584 4.340 -0.001 0.000 0.266 369 Q C -1.607 174.599 176.000 0.343 0.000 1.002 369 Q CA -0.624 55.344 55.803 0.274 0.000 0.761 369 Q CB 1.376 30.215 28.738 0.169 0.000 1.255 369 Q HN 0.032 nan 8.270 nan 0.000 0.446 370 L N 3.575 124.959 121.223 0.268 0.000 2.380 370 L HA 0.285 4.625 4.340 -0.001 0.000 0.273 370 L C 0.819 177.692 176.870 0.004 0.000 1.138 370 L CA 1.039 55.837 54.840 -0.070 0.000 0.832 370 L CB 1.147 43.103 42.059 -0.171 0.000 1.124 370 L HN 0.849 nan 8.230 nan 0.000 0.454 371 T N -1.511 112.979 114.554 -0.107 0.000 3.003 371 T HA 0.138 4.487 4.350 -0.001 0.000 0.261 371 T C 0.701 175.390 174.700 -0.018 0.000 1.003 371 T CA 0.023 62.111 62.100 -0.019 0.000 0.917 371 T CB -0.436 68.424 68.868 -0.014 0.000 1.084 371 T HN 0.563 nan 8.240 nan 0.000 0.522 372 T N 4.061 118.589 114.554 -0.044 0.000 2.866 372 T HA 0.113 4.463 4.350 -0.001 0.000 0.293 372 T C 0.436 175.167 174.700 0.052 0.000 1.005 372 T CA 0.143 62.261 62.100 0.030 0.000 1.162 372 T CB 0.206 69.133 68.868 0.099 0.000 0.968 372 T HN 0.375 nan 8.240 nan 0.000 0.530 373 R N 2.452 122.902 120.500 -0.082 0.000 2.590 373 R HA 0.101 4.440 4.340 -0.001 0.000 0.274 373 R C 1.623 177.560 176.300 -0.605 0.000 1.061 373 R CA -0.561 55.398 56.100 -0.234 0.000 1.081 373 R CB 0.284 30.478 30.300 -0.177 0.000 0.984 373 R HN 0.418 nan 8.270 nan 0.000 0.448 374 V N 3.616 122.980 119.914 -0.917 0.000 2.317 374 V HA -0.358 3.762 4.120 -0.001 0.000 0.251 374 V C 2.238 177.744 176.094 -0.980 0.000 1.065 374 V CA 2.361 63.685 62.300 -1.626 0.000 1.049 374 V CB -0.668 30.488 31.823 -1.111 0.000 0.651 374 V HN 0.832 nan 8.190 nan 0.000 0.450 375 K N -0.160 119.935 120.400 -0.509 0.000 2.360 375 K HA -0.159 4.160 4.320 -0.001 0.000 0.201 375 K C 0.781 177.272 176.600 -0.182 0.000 1.046 375 K CA 1.729 57.848 56.287 -0.280 0.000 0.945 375 K CB -0.224 32.167 32.500 -0.181 0.000 0.750 375 K HN 0.413 nan 8.250 nan 0.000 0.464 376 D N -0.013 120.273 120.400 -0.190 0.000 2.368 376 D HA 0.059 4.699 4.640 -0.001 0.000 0.218 376 D C 0.870 177.241 176.300 0.119 0.000 1.112 376 D CA -0.097 53.881 54.000 -0.037 0.000 0.834 376 D CB 0.083 40.865 40.800 -0.030 0.000 0.953 376 D HN 0.076 nan 8.370 nan 0.000 0.505 377 F N 1.210 121.140 119.950 -0.032 0.000 2.234 377 F HA 0.045 4.571 4.527 -0.001 0.000 0.299 377 F C 2.319 178.145 175.800 0.043 0.000 1.087 377 F CA 1.119 59.132 58.000 0.021 0.000 1.340 377 F CB -0.680 38.379 39.000 0.099 0.000 1.031 377 F HN 0.185 nan 8.300 nan 0.000 0.500 378 G N -0.287 108.648 108.800 0.226 0.000 2.176 378 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.253 378 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.253 378 G C 0.235 175.241 174.900 0.177 0.000 0.979 378 G CA 0.495 45.684 45.100 0.147 0.000 0.641 378 G HN 0.755 nan 8.290 nan 0.000 0.530 379 S N -1.687 114.177 115.700 0.275 0.000 2.615 379 S HA 0.880 5.349 4.470 -0.001 0.000 0.269 379 S C -0.922 173.849 174.600 0.284 0.000 1.161 379 S CA -1.122 57.255 58.200 0.295 0.000 0.817 379 S CB 2.424 65.882 63.200 0.430 0.000 1.131 379 S HN 0.464 nan 8.310 nan 0.000 0.467 380 R N -0.447 120.149 120.500 0.159 0.000 2.892 380 R HA 0.745 5.084 4.340 -0.001 0.000 0.265 380 R C -1.205 174.974 176.300 -0.201 0.000 1.025 380 R CA -0.860 55.265 56.100 0.041 0.000 0.982 380 R CB 1.362 31.686 30.300 0.040 0.000 1.185 380 R HN 0.881 nan 8.270 nan 0.000 0.484 381 C N 1.730 120.840 119.300 -0.317 0.000 3.123 381 C HA 0.304 4.763 4.460 -0.001 0.000 0.284 381 C C -0.504 174.242 174.990 -0.407 0.000 1.076 381 C CA -0.578 58.096 59.018 -0.573 0.000 1.416 381 C CB -0.375 26.589 27.740 -1.294 0.000 1.841 381 C HN 0.810 nan 8.230 nan 0.000 0.501 382 E N 4.351 124.413 120.200 -0.230 0.000 2.223 382 E HA 0.410 4.759 4.350 -0.001 0.000 0.282 382 E C -0.064 176.413 176.600 -0.205 0.000 1.046 382 E CA -0.282 55.999 56.400 -0.200 0.000 0.857 382 E CB 0.437 30.074 29.700 -0.105 0.000 1.055 382 E HN 0.588 nan 8.360 nan 0.000 0.409 383 I N 7.851 128.285 120.570 -0.226 0.000 2.452 383 I HA 0.182 4.351 4.170 -0.001 0.000 0.287 383 I C -1.887 174.169 176.117 -0.101 0.000 1.079 383 I CA -2.393 58.789 61.300 -0.197 0.000 1.387 383 I CB 0.202 38.093 38.000 -0.182 0.000 1.404 383 I HN 0.527 nan 8.210 nan 0.000 0.522 384 P HA 0.090 nan 4.420 nan 0.000 0.277 384 P C 0.796 178.114 177.300 0.029 0.000 1.240 384 P CA -0.600 62.491 63.100 -0.015 0.000 0.798 384 P CB 1.454 33.151 31.700 -0.005 0.000 0.979 385 L N 2.370 123.602 121.223 0.014 0.000 2.127 385 L HA -0.209 4.130 4.340 -0.001 0.000 0.211 385 L C 2.746 179.632 176.870 0.026 0.000 1.089 385 L CA 2.800 57.648 54.840 0.014 0.000 0.757 385 L CB -1.800 40.261 42.059 0.003 0.000 0.899 385 L HN 0.564 nan 8.230 nan 0.000 0.434 386 E N -1.398 118.825 120.200 0.039 0.000 2.085 386 E HA -0.349 4.000 4.350 -0.001 0.000 0.194 386 E C 2.133 178.765 176.600 0.053 0.000 0.994 386 E CA 1.798 58.223 56.400 0.040 0.000 0.801 386 E CB -1.493 28.236 29.700 0.048 0.000 0.743 386 E HN 0.710 nan 8.360 nan 0.000 0.453 387 Y N 0.650 120.922 120.300 -0.047 0.000 2.163 387 Y HA -0.117 4.432 4.550 -0.001 0.000 0.288 387 Y C 2.301 178.139 175.900 -0.103 0.000 1.136 387 Y CA 1.734 59.796 58.100 -0.063 0.000 1.147 387 Y CB 0.032 38.455 38.460 -0.063 0.000 0.987 387 Y HN 0.203 nan 8.280 nan 0.000 0.509 388 I N 0.613 121.209 120.570 0.043 0.000 2.208 388 I HA -0.357 3.812 4.170 -0.001 0.000 0.245 388 I C 1.878 177.921 176.117 -0.124 0.000 1.097 388 I CA 1.663 62.921 61.300 -0.070 0.000 1.363 388 I CB -1.649 36.335 38.000 -0.026 0.000 1.051 388 I HN 0.393 nan 8.210 nan 0.000 0.413 389 N N 0.716 119.372 118.700 -0.073 0.000 2.149 389 N HA -0.205 4.534 4.740 -0.001 0.000 0.188 389 N C 1.736 177.187 175.510 -0.098 0.000 1.019 389 N CA 1.047 54.059 53.050 -0.064 0.000 0.857 389 N CB -0.030 38.440 38.487 -0.028 0.000 0.997 389 N HN 0.416 nan 8.380 nan 0.000 0.426 390 K N 0.741 121.051 120.400 -0.150 0.000 2.057 390 K HA -0.015 4.304 4.320 -0.001 0.000 0.206 390 K C 1.879 178.342 176.600 -0.228 0.000 1.050 390 K CA 0.792 56.972 56.287 -0.179 0.000 0.935 390 K CB -0.007 32.358 32.500 -0.226 0.000 0.715 390 K HN 0.169 nan 8.250 nan 0.000 0.439 391 I N 0.797 121.145 120.570 -0.370 0.000 2.264 391 I HA -0.265 3.904 4.170 -0.001 0.000 0.248 391 I C 1.912 177.887 176.117 -0.237 0.000 1.111 391 I CA 0.878 61.908 61.300 -0.451 0.000 1.382 391 I CB -0.162 37.382 38.000 -0.761 0.000 1.060 391 I HN 0.201 nan 8.210 nan 0.000 0.418 392 M N 0.201 119.696 119.600 -0.176 0.000 2.632 392 M HA -0.112 4.367 4.480 -0.001 0.000 0.256 392 M C 1.710 177.973 176.300 -0.062 0.000 1.080 392 M CA 1.363 56.597 55.300 -0.111 0.000 1.084 392 M CB -0.951 31.619 32.600 -0.050 0.000 1.439 392 M HN 0.188 nan 8.290 nan 0.000 0.509 393 K N -0.129 120.238 120.400 -0.055 0.000 2.393 393 K HA 0.047 4.366 4.320 -0.001 0.000 0.193 393 K C 0.987 177.583 176.600 -0.005 0.000 1.026 393 K CA 0.265 56.543 56.287 -0.016 0.000 1.064 393 K CB 0.274 32.764 32.500 -0.016 0.000 0.833 393 K HN 0.413 nan 8.250 nan 0.000 0.521 394 T N -1.648 112.901 114.554 -0.009 0.000 2.849 394 T HA 0.114 4.463 4.350 -0.001 0.000 0.276 394 T C 0.859 175.569 174.700 0.016 0.000 0.971 394 T CA -0.720 61.403 62.100 0.038 0.000 0.949 394 T CB 1.060 70.010 68.868 0.137 0.000 1.093 394 T HN -0.178 nan 8.240 nan 0.000 0.545 395 D N -0.256 120.167 120.400 0.038 0.000 2.228 395 D HA -0.097 4.542 4.640 -0.001 0.000 0.203 395 D C 1.918 178.215 176.300 -0.005 0.000 0.988 395 D CA 0.751 54.762 54.000 0.019 0.000 0.864 395 D CB -0.344 40.477 40.800 0.035 0.000 0.928 395 D HN 0.535 nan 8.370 nan 0.000 0.469 396 L N 0.427 121.672 121.223 0.036 0.000 2.043 396 L HA -0.266 4.073 4.340 -0.001 0.000 0.212 396 L C 2.186 178.973 176.870 -0.139 0.000 1.075 396 L CA 1.900 56.752 54.840 0.021 0.000 0.752 396 L CB -0.175 41.976 42.059 0.154 0.000 0.891 396 L HN -0.003 nan 8.230 nan 0.000 0.432 397 A N -1.104 121.572 122.820 -0.241 0.000 1.873 397 A HA -0.191 4.129 4.320 -0.001 0.000 0.215 397 A C 2.231 179.345 177.584 -0.782 0.000 1.186 397 A CA 2.167 53.841 52.037 -0.606 0.000 0.616 397 A CB -1.141 17.538 19.000 -0.535 0.000 0.823 397 A HN 0.514 nan 8.150 nan 0.000 0.442 398 T N -0.017 114.341 114.554 -0.327 0.000 2.684 398 T HA -0.192 4.157 4.350 -0.001 0.000 0.267 398 T C 2.032 176.688 174.700 -0.073 0.000 1.036 398 T CA 1.733 63.771 62.100 -0.102 0.000 1.148 398 T CB -0.289 68.580 68.868 0.002 0.000 0.863 398 T HN 0.514 nan 8.240 nan 0.000 0.436 399 R N 0.132 120.580 120.500 -0.086 0.000 2.096 399 R HA 0.034 4.373 4.340 -0.001 0.000 0.235 399 R C 2.476 178.745 176.300 -0.052 0.000 1.127 399 R CA 1.110 57.187 56.100 -0.039 0.000 0.968 399 R CB -0.227 30.061 30.300 -0.019 0.000 0.861 399 R HN 0.313 nan 8.270 nan 0.000 0.440 400 M N -0.575 118.939 119.600 -0.143 0.000 2.156 400 M HA -0.046 4.433 4.480 -0.001 0.000 0.264 400 M C 1.911 178.230 176.300 0.033 0.000 1.067 400 M CA 1.375 56.611 55.300 -0.107 0.000 1.131 400 M CB -0.712 31.779 32.600 -0.182 0.000 1.368 400 M HN 0.004 nan 8.290 nan 0.000 0.416 401 F N 1.291 121.238 119.950 -0.003 0.000 2.161 401 F HA -0.156 4.370 4.527 -0.001 0.000 0.300 401 F C 2.415 178.213 175.800 -0.004 0.000 1.089 401 F CA 0.898 58.895 58.000 -0.005 0.000 1.282 401 F CB -1.378 37.621 39.000 -0.001 0.000 1.010 401 F HN 0.325 nan 8.300 nan 0.000 0.485 402 E N 0.297 120.605 120.200 0.180 0.000 2.038 402 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 402 E C 2.403 179.044 176.600 0.068 0.000 1.000 402 E CA 1.488 57.947 56.400 0.099 0.000 0.803 402 E CB -0.381 29.358 29.700 0.066 0.000 0.750 402 E HN 0.349 nan 8.360 nan 0.000 0.448 403 I N 1.111 121.711 120.570 0.050 0.000 2.163 403 I HA -0.311 3.858 4.170 -0.001 0.000 0.243 403 I C 2.591 178.728 176.117 0.033 0.000 1.085 403 I CA 1.026 62.342 61.300 0.026 0.000 1.347 403 I CB -0.380 37.616 38.000 -0.007 0.000 1.044 403 I HN 0.098 nan 8.210 nan 0.000 0.408 404 A N 1.629 124.486 122.820 0.061 0.000 1.865 404 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 404 A C 1.839 179.446 177.584 0.039 0.000 1.191 404 A CA 2.505 54.578 52.037 0.059 0.000 0.623 404 A CB -0.905 18.162 19.000 0.111 0.000 0.826 404 A HN 0.619 nan 8.150 nan 0.000 0.444 405 D N -0.409 120.017 120.400 0.044 0.000 2.317 405 D HA 0.225 4.865 4.640 -0.001 0.000 0.211 405 D C 1.599 177.910 176.300 0.020 0.000 0.966 405 D CA 1.010 55.023 54.000 0.022 0.000 0.876 405 D CB -0.357 40.452 40.800 0.014 0.000 0.927 405 D HN 0.384 nan 8.370 nan 0.000 0.519 406 A N 0.966 123.801 122.820 0.026 0.000 1.898 406 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 406 A C 2.004 179.597 177.584 0.016 0.000 1.181 406 A CA 1.301 53.350 52.037 0.021 0.000 0.620 406 A CB -0.595 18.419 19.000 0.024 0.000 0.819 406 A HN 0.119 nan 8.150 nan 0.000 0.442 407 N N -0.250 118.459 118.700 0.014 0.000 2.289 407 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 407 N C 1.644 177.158 175.510 0.007 0.000 1.016 407 N CA 1.379 54.434 53.050 0.009 0.000 0.872 407 N CB -0.280 38.210 38.487 0.005 0.000 0.973 407 N HN 0.770 nan 8.380 nan 0.000 0.433 408 E N 0.931 121.136 120.200 0.007 0.000 2.076 408 E HA -0.077 4.273 4.350 -0.001 0.000 0.190 408 E C 1.347 177.949 176.600 0.003 0.000 0.979 408 E CA 0.494 56.896 56.400 0.003 0.000 0.807 408 E CB 0.153 29.853 29.700 -0.001 0.000 0.761 408 E HN 0.324 nan 8.360 nan 0.000 0.454 409 E N 0.577 120.781 120.200 0.006 0.000 2.070 409 E HA -0.152 4.198 4.350 -0.001 0.000 0.197 409 E C 0.726 177.330 176.600 0.006 0.000 1.004 409 E CA 0.683 57.087 56.400 0.006 0.000 0.805 409 E CB -0.013 29.692 29.700 0.009 0.000 0.744 409 E HN 0.256 nan 8.360 nan 0.000 0.451 410 N N 0.000 118.705 118.700 0.008 0.000 1.763 410 N HA 0.000 4.739 4.740 -0.001 0.000 0.220 410 N CA 0.000 53.055 53.050 0.008 0.000 0.885 410 N CB 0.000 38.494 38.487 0.011 0.000 1.341 410 N HN 0.000 nan 8.380 nan 0.000 0.667