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 1szs_1_C DATA FIRST_RESID 2 DATA SEQUENCE NSNKELMQRR SQAIPRGVGQ IHPIFADRAE NCRVWDVEGR EYLDFAGGQA DATA SEQUENCE VLNTGHLHPK VVAAVEAQLK KLSHTCFQVL AYEPYLELCE IMNQKVPGDF DATA SEQUENCE AKKTLLVTTG SEAVENAVKI ARAATKRSGT IAFSGAYHGR THYTLALTGK DATA SEQUENCE VNPYSAGMGL MPGHVYRALY PCPLHGISED DAIASIHRIF KNDAAPEDIA DATA SEQUENCE AIVIEPVQGE GGFYASSPAF MQRLRALCDE HGIMLIADEV QSGAGRTGTL DATA SEQUENCE FAMEQMGVAP DLTTFAKSIA GGFPLAGVTG RAEVMDAVAP GGLGGTYAGN DATA SEQUENCE PIACVAALEV LKVFEQENLL QKANDLGQKL KDGLLAIAEK HPEIGDVRGL DATA SEQUENCE GAMIAIELFE DGDHNKPDAK LTAEIVARAR DKGLILLSCG PYYNVLRILV DATA SEQUENCE PLTIEDAQIR QGLEIISQCF DEAKQ 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 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.480 175.510 -0.049 0.000 1.280 2 N CA 0.000 53.013 53.050 -0.062 0.000 0.885 2 N CB 0.000 38.468 38.487 -0.032 0.000 1.341 3 S N -1.031 114.631 115.700 -0.063 0.000 2.621 3 S HA 0.502 4.973 4.470 0.000 0.000 0.302 3 S C 0.625 175.188 174.600 -0.062 0.000 1.093 3 S CA -0.706 57.474 58.200 -0.033 0.000 1.017 3 S CB 1.571 64.758 63.200 -0.021 0.000 1.077 3 S HN 0.041 nan 8.310 nan 0.000 0.517 4 N N 1.207 119.910 118.700 0.005 0.000 2.149 4 N HA -0.137 4.604 4.740 0.000 0.000 0.188 4 N C 1.425 176.931 175.510 -0.006 0.000 1.019 4 N CA 1.313 54.388 53.050 0.042 0.000 0.857 4 N CB -0.523 38.042 38.487 0.131 0.000 0.997 4 N HN 0.656 nan 8.380 nan 0.000 0.426 5 K N 1.652 122.048 120.400 -0.006 0.000 2.002 5 K HA -0.072 4.248 4.320 0.000 0.000 0.209 5 K C 1.744 178.313 176.600 -0.052 0.000 1.048 5 K CA 1.312 57.592 56.287 -0.011 0.000 0.930 5 K CB -0.153 32.344 32.500 -0.005 0.000 0.714 5 K HN 0.248 nan 8.250 nan 0.000 0.438 6 E N -0.052 120.098 120.200 -0.082 0.000 2.110 6 E HA -0.167 4.183 4.350 0.000 0.000 0.193 6 E C 2.016 178.511 176.600 -0.176 0.000 0.988 6 E CA 1.280 57.618 56.400 -0.104 0.000 0.804 6 E CB -0.125 29.517 29.700 -0.097 0.000 0.745 6 E HN 0.255 nan 8.360 nan 0.000 0.458 7 L N 0.197 121.223 121.223 -0.327 0.000 2.093 7 L HA -0.146 4.194 4.340 0.000 0.000 0.208 7 L C 2.500 179.154 176.870 -0.360 0.000 1.085 7 L CA 0.550 55.005 54.840 -0.642 0.000 0.755 7 L CB -0.247 40.873 42.059 -1.564 0.000 0.904 7 L HN 0.212 nan 8.230 nan 0.000 0.435 8 M N -0.605 118.934 119.600 -0.101 0.000 2.229 8 M HA -0.185 4.296 4.480 0.000 0.000 0.264 8 M C 2.214 178.539 176.300 0.041 0.000 1.063 8 M CA 1.664 57.032 55.300 0.114 0.000 1.114 8 M CB -0.875 31.798 32.600 0.123 0.000 1.387 8 M HN 0.337 nan 8.290 nan 0.000 0.420 9 Q N -0.532 119.260 119.800 -0.013 0.000 2.046 9 Q HA -0.120 4.221 4.340 0.000 0.000 0.200 9 Q C 2.195 178.189 176.000 -0.009 0.000 0.975 9 Q CA 1.198 56.995 55.803 -0.010 0.000 0.836 9 Q CB -0.147 28.577 28.738 -0.023 0.000 0.896 9 Q HN 0.474 nan 8.270 nan 0.000 0.428 10 R N 0.438 120.917 120.500 -0.036 0.000 2.091 10 R HA -0.121 4.219 4.340 0.000 0.000 0.238 10 R C 2.395 178.707 176.300 0.020 0.000 1.136 10 R CA 1.226 57.312 56.100 -0.023 0.000 0.959 10 R CB -0.257 30.008 30.300 -0.059 0.000 0.856 10 R HN 0.162 nan 8.270 nan 0.000 0.437 11 R N 0.884 121.419 120.500 0.059 0.000 2.083 11 R HA -0.159 4.181 4.340 0.000 0.000 0.237 11 R C 2.225 178.566 176.300 0.069 0.000 1.137 11 R CA 2.186 58.356 56.100 0.118 0.000 0.951 11 R CB -0.315 30.122 30.300 0.228 0.000 0.851 11 R HN 0.302 nan 8.270 nan 0.000 0.434 12 S N -0.033 115.698 115.700 0.051 0.000 2.419 12 S HA -0.139 4.332 4.470 0.000 0.000 0.235 12 S C 1.657 176.271 174.600 0.023 0.000 1.019 12 S CA 0.962 59.181 58.200 0.031 0.000 0.982 12 S CB -0.014 63.198 63.200 0.021 0.000 0.789 12 S HN 0.385 nan 8.310 nan 0.000 0.490 13 Q N 0.216 120.030 119.800 0.022 0.000 2.391 13 Q HA 0.418 4.758 4.340 0.000 0.000 0.211 13 Q C 2.051 178.063 176.000 0.020 0.000 0.908 13 Q CA 1.105 56.918 55.803 0.016 0.000 0.920 13 Q CB -0.086 28.657 28.738 0.009 0.000 1.056 13 Q HN 0.731 nan 8.270 nan 0.000 0.523 14 A N -0.408 122.429 122.820 0.029 0.000 2.167 14 A HA 0.312 4.632 4.320 0.000 0.000 0.208 14 A C 0.864 178.468 177.584 0.034 0.000 1.198 14 A CA 0.001 52.056 52.037 0.031 0.000 0.863 14 A CB 0.640 19.662 19.000 0.037 0.000 0.904 14 A HN 0.157 nan 8.150 nan 0.000 0.484 15 I N 1.741 122.334 120.570 0.038 0.000 2.569 15 I HA 0.322 4.492 4.170 0.000 0.000 0.296 15 I C -2.357 173.776 176.117 0.027 0.000 1.028 15 I CA -2.489 58.832 61.300 0.036 0.000 1.082 15 I CB 2.230 40.258 38.000 0.047 0.000 1.264 15 I HN 0.049 nan 8.210 nan 0.000 0.429 16 P HA 0.079 nan 4.420 nan 0.000 0.269 16 P C 0.121 177.428 177.300 0.012 0.000 1.209 16 P CA -0.309 62.800 63.100 0.016 0.000 0.776 16 P CB 0.608 32.318 31.700 0.016 0.000 0.876 17 R N 1.603 122.107 120.500 0.007 0.000 2.189 17 R HA -0.053 4.287 4.340 0.000 0.000 0.223 17 R C 1.991 178.289 176.300 -0.005 0.000 1.092 17 R CA 1.495 57.595 56.100 -0.000 0.000 0.989 17 R CB -1.503 28.794 30.300 -0.005 0.000 0.876 17 R HN 0.502 nan 8.270 nan 0.000 0.457 18 G N 1.387 110.187 108.800 0.000 0.000 2.470 18 G HA2 -0.103 3.857 3.960 0.000 0.000 0.220 18 G HA3 -0.103 3.857 3.960 0.000 0.000 0.220 18 G C 0.491 175.395 174.900 0.006 0.000 1.121 18 G CA 0.349 45.450 45.100 0.001 0.000 0.766 18 G HN 0.162 nan 8.290 nan 0.000 0.553 19 V N 2.057 121.975 119.914 0.006 0.000 2.370 19 V HA 0.447 4.567 4.120 0.000 0.000 0.257 19 V C 1.327 177.415 176.094 -0.010 0.000 1.064 19 V CA -0.469 61.834 62.300 0.005 0.000 0.975 19 V CB 0.138 31.964 31.823 0.004 0.000 1.067 19 V HN 0.259 nan 8.190 nan 0.000 0.485 20 G N 3.859 112.650 108.800 -0.015 0.000 2.667 20 G HA2 0.365 4.325 3.960 0.000 0.000 0.250 20 G HA3 0.365 4.325 3.960 0.000 0.000 0.250 20 G C -0.290 174.579 174.900 -0.052 0.000 1.212 20 G CA -0.127 44.951 45.100 -0.037 0.000 0.874 20 G HN 0.645 nan 8.290 nan 0.000 0.561 21 Q N -0.062 119.696 119.800 -0.071 0.000 2.589 21 Q HA 0.277 4.617 4.340 0.000 0.000 0.245 21 Q C 0.933 176.854 176.000 -0.131 0.000 0.931 21 Q CA -0.620 55.130 55.803 -0.088 0.000 0.730 21 Q CB 0.863 29.562 28.738 -0.064 0.000 1.315 21 Q HN 0.310 nan 8.270 nan 0.000 0.469 22 I N 1.567 122.034 120.570 -0.172 0.000 2.179 22 I HA -0.147 4.024 4.170 0.000 0.000 0.242 22 I C 0.381 176.174 176.117 -0.541 0.000 1.088 22 I CA 1.316 62.413 61.300 -0.338 0.000 1.357 22 I CB -0.496 37.297 38.000 -0.345 0.000 1.051 22 I HN 0.578 nan 8.210 nan 0.000 0.409 23 H N 1.844 120.856 119.070 -0.096 0.000 2.589 23 H HA 0.256 4.812 4.556 0.000 0.000 0.335 23 H C -1.903 173.369 175.328 -0.093 0.000 1.019 23 H CA -1.901 54.087 56.048 -0.101 0.000 1.213 23 H CB 1.726 31.401 29.762 -0.145 0.000 1.472 23 H HN 0.011 nan 8.280 nan 0.000 0.508 24 P HA 0.182 nan 4.420 nan 0.000 0.237 24 P C -0.242 177.126 177.300 0.113 0.000 1.723 24 P CA 0.195 63.333 63.100 0.063 0.000 0.882 24 P CB -0.356 31.378 31.700 0.057 0.000 1.810 25 I N 0.183 120.786 120.570 0.056 0.000 2.509 25 I HA 0.351 4.521 4.170 0.000 0.000 0.293 25 I C -0.154 175.983 176.117 0.034 0.000 1.020 25 I CA -1.103 60.233 61.300 0.059 0.000 1.088 25 I CB 1.690 39.602 38.000 -0.146 0.000 1.267 25 I HN -0.188 nan 8.210 nan 0.000 0.430 26 F N 4.504 124.437 119.950 -0.028 0.000 2.361 26 F HA 0.569 5.096 4.527 0.000 0.000 0.364 26 F C 0.705 176.499 175.800 -0.011 0.000 1.120 26 F CA -0.545 57.446 58.000 -0.015 0.000 1.102 26 F CB 1.315 40.318 39.000 0.004 0.000 1.183 26 F HN 0.423 nan 8.300 nan 0.000 0.476 27 A N 2.863 125.703 122.820 0.034 0.000 2.388 27 A HA 0.260 4.580 4.320 0.000 0.000 0.257 27 A C 0.708 178.350 177.584 0.096 0.000 1.095 27 A CA -0.082 51.977 52.037 0.037 0.000 0.791 27 A CB 0.367 19.341 19.000 -0.044 0.000 1.029 27 A HN 0.841 nan 8.150 nan 0.000 0.489 28 D N 0.244 120.718 120.400 0.123 0.000 2.525 28 D HA 0.122 4.762 4.640 0.000 0.000 0.248 28 D C 0.675 177.029 176.300 0.090 0.000 1.000 28 D CA 0.749 54.816 54.000 0.112 0.000 0.923 28 D CB 0.244 41.117 40.800 0.122 0.000 1.101 28 D HN 0.724 nan 8.370 nan 0.000 0.493 29 R N -0.913 119.667 120.500 0.133 0.000 2.733 29 R HA 0.812 5.152 4.340 0.000 0.000 0.272 29 R C -1.758 174.661 176.300 0.198 0.000 1.029 29 R CA -1.064 55.107 56.100 0.118 0.000 0.888 29 R CB 1.260 31.601 30.300 0.068 0.000 1.251 29 R HN -0.020 nan 8.270 nan 0.000 0.464 30 A N 0.378 123.277 122.820 0.131 0.000 2.599 30 A HA 0.675 4.995 4.320 0.000 0.000 0.290 30 A C -1.704 175.981 177.584 0.169 0.000 1.101 30 A CA -0.651 51.423 52.037 0.061 0.000 0.674 30 A CB 2.324 20.926 19.000 -0.663 0.000 1.277 30 A HN 0.818 nan 8.150 nan 0.000 0.419 31 E N 0.889 121.215 120.200 0.210 0.000 2.349 31 E HA 0.383 4.733 4.350 0.000 0.000 0.290 31 E C 0.230 176.939 176.600 0.182 0.000 0.901 31 E CA 0.157 56.690 56.400 0.221 0.000 0.800 31 E CB 0.878 30.743 29.700 0.275 0.000 1.303 31 E HN 1.016 nan 8.360 nan 0.000 0.397 32 N N 2.047 120.855 118.700 0.179 0.000 2.255 32 N HA -0.349 4.391 4.740 0.000 0.000 0.167 32 N C 0.249 175.861 175.510 0.170 0.000 0.511 32 N CA 2.393 55.522 53.050 0.131 0.000 1.462 32 N CB -1.142 37.384 38.487 0.064 0.000 1.370 32 N HN 0.557 nan 8.380 nan 0.000 0.407 33 C N 1.659 121.026 119.300 0.112 0.000 3.038 33 C HA 0.382 4.842 4.460 0.000 0.000 0.279 33 C C 0.343 175.357 174.990 0.039 0.000 1.276 33 C CA -0.467 58.618 59.018 0.112 0.000 1.697 33 C CB -1.083 26.709 27.740 0.087 0.000 2.032 33 C HN 0.266 nan 8.230 nan 0.000 0.636 34 R N 0.745 121.218 120.500 -0.045 0.000 2.368 34 R HA 0.673 5.014 4.340 0.000 0.000 0.302 34 R C -1.116 174.921 176.300 -0.438 0.000 1.002 34 R CA -0.042 55.859 56.100 -0.331 0.000 0.929 34 R CB 1.501 31.520 30.300 -0.467 0.000 1.073 34 R HN 0.022 nan 8.270 nan 0.000 0.464 35 V N 2.903 122.479 119.914 -0.564 0.000 2.638 35 V HA 0.407 4.527 4.120 0.000 0.000 0.306 35 V C -0.786 175.102 176.094 -0.344 0.000 1.052 35 V CA -0.884 61.211 62.300 -0.342 0.000 0.885 35 V CB 2.120 33.826 31.823 -0.195 0.000 0.999 35 V HN 0.675 nan 8.190 nan 0.000 0.424 36 W N 2.928 124.257 121.300 0.048 0.000 2.587 36 W HA 0.448 5.108 4.660 0.000 0.000 0.324 36 W C -0.321 176.267 176.519 0.114 0.000 1.040 36 W CA -0.621 56.782 57.345 0.098 0.000 1.222 36 W CB 2.291 31.770 29.460 0.032 0.000 1.381 36 W HN 0.793 nan 8.180 nan 0.000 0.483 37 D N -0.797 119.830 120.400 0.378 0.000 2.466 37 D HA 0.169 4.809 4.640 0.000 0.000 0.262 37 D C 1.154 177.589 176.300 0.224 0.000 1.177 37 D CA -0.537 53.626 54.000 0.271 0.000 1.035 37 D CB 0.197 41.175 40.800 0.297 0.000 1.105 37 D HN 0.123 nan 8.370 nan 0.000 0.551 38 V N -2.807 117.215 119.914 0.180 0.000 2.867 38 V HA -0.108 4.012 4.120 0.000 0.000 0.260 38 V C 1.291 177.445 176.094 0.100 0.000 1.099 38 V CA 1.458 63.833 62.300 0.124 0.000 1.122 38 V CB -1.154 30.725 31.823 0.093 0.000 0.708 38 V HN 0.542 nan 8.190 nan 0.000 0.490 39 E N 0.575 120.848 120.200 0.122 0.000 2.479 39 E HA 0.354 4.704 4.350 0.000 0.000 0.193 39 E C 1.716 178.377 176.600 0.101 0.000 1.049 39 E CA 0.456 56.911 56.400 0.092 0.000 0.870 39 E CB 0.319 30.072 29.700 0.088 0.000 0.944 39 E HN 0.799 nan 8.360 nan 0.000 0.492 40 G N 2.340 111.229 108.800 0.149 0.000 2.179 40 G HA2 -0.358 3.603 3.960 0.000 0.000 0.260 40 G HA3 -0.358 3.603 3.960 0.000 0.000 0.260 40 G C 0.400 175.435 174.900 0.225 0.000 0.977 40 G CA 0.285 45.492 45.100 0.178 0.000 0.641 40 G HN 0.280 nan 8.290 nan 0.000 0.533 41 R N 1.123 121.705 120.500 0.137 0.000 2.594 41 R HA 0.462 4.802 4.340 0.000 0.000 0.272 41 R C 0.064 176.271 176.300 -0.155 0.000 1.074 41 R CA -0.008 56.064 56.100 -0.048 0.000 1.105 41 R CB 0.375 30.573 30.300 -0.170 0.000 1.008 41 R HN 0.423 nan 8.270 nan 0.000 0.472 42 E N 2.793 122.757 120.200 -0.395 0.000 2.191 42 E HA 0.225 4.575 4.350 0.000 0.000 0.274 42 E C -1.540 174.627 176.600 -0.723 0.000 0.948 42 E CA -0.659 55.355 56.400 -0.644 0.000 0.802 42 E CB 0.827 30.163 29.700 -0.607 0.000 1.137 42 E HN 0.456 nan 8.360 nan 0.000 0.397 43 Y N 1.822 121.852 120.300 -0.449 0.000 2.562 43 Y HA 0.396 4.946 4.550 0.000 0.000 0.343 43 Y C -0.518 175.199 175.900 -0.304 0.000 1.025 43 Y CA -1.125 56.789 58.100 -0.310 0.000 1.082 43 Y CB 1.311 39.620 38.460 -0.250 0.000 1.264 43 Y HN 0.415 nan 8.280 nan 0.000 0.478 44 L N 2.627 123.812 121.223 -0.064 0.000 2.265 44 L HA 0.411 4.752 4.340 0.000 0.000 0.289 44 L C -0.688 176.201 176.870 0.031 0.000 1.033 44 L CA -0.463 54.346 54.840 -0.052 0.000 0.814 44 L CB 0.565 42.560 42.059 -0.108 0.000 1.203 44 L HN 0.586 nan 8.230 nan 0.000 0.423 45 D N 4.104 124.568 120.400 0.106 0.000 2.422 45 D HA 0.082 4.722 4.640 0.000 0.000 0.227 45 D C 0.146 176.627 176.300 0.302 0.000 1.190 45 D CA 0.095 54.184 54.000 0.147 0.000 0.905 45 D CB 0.142 41.029 40.800 0.144 0.000 1.034 45 D HN 0.409 nan 8.370 nan 0.000 0.507 46 F N 1.987 121.918 119.950 -0.031 0.000 2.660 46 F HA 0.301 4.829 4.527 0.000 0.000 0.302 46 F C 1.790 177.581 175.800 -0.014 0.000 1.103 46 F CA -0.300 57.690 58.000 -0.017 0.000 1.340 46 F CB 0.083 39.073 39.000 -0.017 0.000 1.048 46 F HN 0.505 nan 8.300 nan 0.000 0.551 47 A N -0.885 122.007 122.820 0.121 0.000 2.229 47 A HA 0.448 4.768 4.320 0.000 0.000 0.211 47 A C 1.988 179.581 177.584 0.015 0.000 1.193 47 A CA 0.579 52.650 52.037 0.057 0.000 0.879 47 A CB -0.711 18.318 19.000 0.049 0.000 0.911 47 A HN 0.385 nan 8.150 nan 0.000 0.492 48 G N -0.558 108.242 108.800 -0.000 0.000 2.321 48 G HA2 0.097 4.057 3.960 0.000 0.000 0.287 48 G HA3 0.097 4.057 3.960 0.000 0.000 0.287 48 G C 1.430 176.276 174.900 -0.090 0.000 1.018 48 G CA 0.851 45.912 45.100 -0.065 0.000 0.855 48 G HN 2.049 nan 8.290 nan 0.000 0.507 49 G N -1.037 107.731 108.800 -0.053 0.000 2.249 49 G HA2 -0.015 3.945 3.960 0.000 0.000 0.273 49 G HA3 -0.015 3.945 3.960 0.000 0.000 0.273 49 G C 0.317 175.195 174.900 -0.038 0.000 1.036 49 G CA 1.306 46.375 45.100 -0.051 0.000 0.824 49 G HN 2.206 nan 8.290 nan 0.000 0.504 50 Q N -3.040 116.748 119.800 -0.022 0.000 2.447 50 Q HA 0.022 4.362 4.340 0.000 0.000 0.316 50 Q C 1.157 177.153 176.000 -0.006 0.000 1.448 50 Q CA 1.910 57.704 55.803 -0.015 0.000 0.804 50 Q CB -1.376 27.344 28.738 -0.029 0.000 1.107 50 Q HN 2.444 nan 8.270 nan 0.000 0.373 51 A N -1.203 121.618 122.820 0.002 0.000 2.861 51 A HA -0.262 4.059 4.320 0.000 0.000 0.261 51 A C 0.749 178.331 177.584 -0.004 0.000 1.351 51 A CA 1.274 53.316 52.037 0.008 0.000 0.904 51 A CB -1.900 17.119 19.000 0.031 0.000 1.076 51 A HN 0.858 nan 8.150 nan 0.000 0.729 52 V N -1.006 118.893 119.914 -0.025 0.000 3.174 52 V HA 0.117 4.237 4.120 0.000 0.000 0.254 52 V C 1.280 177.349 176.094 -0.041 0.000 1.120 52 V CA 1.601 63.887 62.300 -0.025 0.000 1.114 52 V CB 0.015 31.813 31.823 -0.042 0.000 0.756 52 V HN 0.575 nan 8.190 nan 0.000 0.467 53 L N 0.942 122.114 121.223 -0.085 0.000 3.048 53 L HA 0.357 4.697 4.340 0.000 0.000 0.234 53 L C 1.177 178.015 176.870 -0.054 0.000 1.318 53 L CA -0.225 54.549 54.840 -0.109 0.000 1.109 53 L CB -0.267 41.621 42.059 -0.286 0.000 1.480 53 L HN 0.124 nan 8.230 nan 0.000 0.495 54 N N 0.443 119.146 118.700 0.006 0.000 2.289 54 N HA -0.113 4.627 4.740 0.000 0.000 0.184 54 N C 1.624 177.112 175.510 -0.036 0.000 1.016 54 N CA 1.558 54.619 53.050 0.019 0.000 0.872 54 N CB 0.027 38.600 38.487 0.142 0.000 0.973 54 N HN 0.464 nan 8.380 nan 0.000 0.433 55 T N -2.329 112.221 114.554 -0.006 0.000 3.244 55 T HA 0.493 4.843 4.350 0.000 0.000 0.254 55 T C 0.817 175.564 174.700 0.078 0.000 1.024 55 T CA -0.074 62.016 62.100 -0.018 0.000 0.920 55 T CB -0.168 68.683 68.868 -0.029 0.000 1.042 55 T HN 0.307 nan 8.240 nan 0.000 0.572 56 G N 1.362 110.171 108.800 0.015 0.000 2.819 56 G HA2 -0.186 3.775 3.960 0.000 0.000 0.682 56 G HA3 -0.186 3.775 3.960 0.000 0.000 0.682 56 G C -0.729 174.193 174.900 0.036 0.000 1.481 56 G CA -0.966 44.147 45.100 0.022 0.000 0.904 56 G HN 0.597 nan 8.290 nan 0.000 0.563 57 H N 0.729 119.831 119.070 0.054 0.000 3.046 57 H HA 0.189 4.745 4.556 0.000 0.000 0.303 57 H C 1.590 176.970 175.328 0.087 0.000 1.002 57 H CA 1.097 57.180 56.048 0.058 0.000 1.460 57 H CB 0.187 29.982 29.762 0.055 0.000 1.493 57 H HN 0.720 nan 8.280 nan 0.000 0.559 58 L N 3.294 124.655 121.223 0.229 0.000 3.795 58 L HA -0.259 4.081 4.340 0.000 0.000 0.489 58 L C 0.734 177.720 176.870 0.194 0.000 1.259 58 L CA 0.310 55.283 54.840 0.223 0.000 0.765 58 L CB -1.413 40.756 42.059 0.183 0.000 1.519 58 L HN 0.705 nan 8.230 nan 0.000 0.842 59 H N 3.978 123.120 119.070 0.120 0.000 3.070 59 H HA 0.027 4.583 4.556 0.000 0.000 0.313 59 H C -1.169 174.202 175.328 0.072 0.000 0.997 59 H CA -0.688 55.406 56.048 0.076 0.000 1.438 59 H CB 1.263 31.055 29.762 0.049 0.000 1.455 59 H HN 0.181 nan 8.280 nan 0.000 0.575 60 P HA -0.212 nan 4.420 nan 0.000 0.217 60 P C 1.106 178.517 177.300 0.184 0.000 1.151 60 P CA 1.298 64.438 63.100 0.067 0.000 0.849 60 P CB 0.470 32.146 31.700 -0.039 0.000 0.787 61 K N -0.288 120.351 120.400 0.399 0.000 2.103 61 K HA -0.008 4.312 4.320 0.000 0.000 0.204 61 K C 2.259 178.925 176.600 0.111 0.000 1.052 61 K CA 0.682 57.096 56.287 0.211 0.000 0.945 61 K CB -1.238 31.351 32.500 0.149 0.000 0.722 61 K HN 0.117 nan 8.250 nan 0.000 0.443 62 V N 1.227 121.224 119.914 0.137 0.000 2.295 62 V HA -0.191 3.929 4.120 0.000 0.000 0.246 62 V C 2.519 178.622 176.094 0.014 0.000 1.049 62 V CA 1.305 63.633 62.300 0.048 0.000 1.024 62 V CB -0.424 31.466 31.823 0.113 0.000 0.648 62 V HN -0.049 nan 8.190 nan 0.000 0.447 63 V N 0.384 120.356 119.914 0.097 0.000 2.287 63 V HA -0.281 3.839 4.120 0.000 0.000 0.248 63 V C 2.731 178.840 176.094 0.025 0.000 1.053 63 V CA 2.135 64.482 62.300 0.079 0.000 1.027 63 V CB -1.155 30.740 31.823 0.120 0.000 0.646 63 V HN 0.566 nan 8.190 nan 0.000 0.447 64 A N -0.161 122.681 122.820 0.035 0.000 1.940 64 A HA -0.132 4.188 4.320 0.000 0.000 0.219 64 A C 2.403 179.981 177.584 -0.010 0.000 1.176 64 A CA 2.145 54.193 52.037 0.017 0.000 0.631 64 A CB -0.725 18.292 19.000 0.028 0.000 0.814 64 A HN 0.587 nan 8.150 nan 0.000 0.446 65 A N -0.654 122.150 122.820 -0.027 0.000 1.898 65 A HA 0.034 4.354 4.320 0.000 0.000 0.216 65 A C 2.228 179.759 177.584 -0.090 0.000 1.181 65 A CA 1.668 53.674 52.037 -0.052 0.000 0.620 65 A CB -0.891 18.071 19.000 -0.063 0.000 0.819 65 A HN 0.364 nan 8.150 nan 0.000 0.442 66 V N 0.368 120.195 119.914 -0.145 0.000 2.295 66 V HA -0.289 3.831 4.120 0.000 0.000 0.246 66 V C 2.439 178.479 176.094 -0.090 0.000 1.049 66 V CA 2.358 64.540 62.300 -0.198 0.000 1.024 66 V CB -0.873 30.757 31.823 -0.322 0.000 0.648 66 V HN 0.646 nan 8.190 nan 0.000 0.447 67 E N 0.241 120.415 120.200 -0.044 0.000 2.077 67 E HA -0.210 4.140 4.350 0.000 0.000 0.193 67 E C 2.333 178.924 176.600 -0.016 0.000 0.989 67 E CA 1.296 57.687 56.400 -0.014 0.000 0.800 67 E CB -0.351 29.351 29.700 0.004 0.000 0.746 67 E HN 0.610 nan 8.360 nan 0.000 0.452 68 A N 1.389 124.197 122.820 -0.020 0.000 1.883 68 A HA -0.285 4.035 4.320 0.000 0.000 0.217 68 A C 2.186 179.759 177.584 -0.018 0.000 1.186 68 A CA 1.882 53.911 52.037 -0.014 0.000 0.624 68 A CB -0.520 18.473 19.000 -0.012 0.000 0.822 68 A HN 0.136 nan 8.150 nan 0.000 0.444 69 Q N -0.697 119.084 119.800 -0.033 0.000 2.119 69 Q HA -0.093 4.247 4.340 0.000 0.000 0.201 69 Q C 1.777 177.758 176.000 -0.031 0.000 0.972 69 Q CA 1.539 57.321 55.803 -0.036 0.000 0.847 69 Q CB -0.545 28.158 28.738 -0.058 0.000 0.903 69 Q HN 0.506 nan 8.270 nan 0.000 0.433 70 L N 0.361 121.567 121.223 -0.028 0.000 2.261 70 L HA -0.113 4.227 4.340 0.000 0.000 0.216 70 L C 1.421 178.289 176.870 -0.004 0.000 1.114 70 L CA 1.764 56.597 54.840 -0.013 0.000 0.777 70 L CB -0.190 41.866 42.059 -0.004 0.000 0.910 70 L HN 0.117 nan 8.230 nan 0.000 0.440 71 K N -1.033 119.365 120.400 -0.004 0.000 2.366 71 K HA -0.057 4.263 4.320 0.000 0.000 0.198 71 K C 1.738 178.339 176.600 0.002 0.000 1.044 71 K CA 0.804 57.092 56.287 0.002 0.000 0.973 71 K CB 0.162 32.663 32.500 0.002 0.000 0.767 71 K HN 0.391 nan 8.250 nan 0.000 0.475 72 K N 0.198 120.596 120.400 -0.003 0.000 2.157 72 K HA 0.115 4.435 4.320 0.000 0.000 0.207 72 K C 0.183 176.780 176.600 -0.005 0.000 1.030 72 K CA 0.533 56.820 56.287 -0.001 0.000 0.965 72 K CB 0.170 32.669 32.500 -0.002 0.000 0.877 72 K HN -0.039 nan 8.250 nan 0.000 0.460 73 L N -3.209 118.002 121.223 -0.019 0.000 2.724 73 L HA 0.305 4.646 4.340 0.000 0.000 0.258 73 L C 0.015 176.859 176.870 -0.044 0.000 0.967 73 L CA -0.628 54.198 54.840 -0.024 0.000 0.891 73 L CB 1.677 43.716 42.059 -0.033 0.000 1.456 73 L HN 0.044 nan 8.230 nan 0.000 0.416 74 S N -1.157 114.537 115.700 -0.009 0.000 2.524 74 S HA 0.401 4.871 4.470 0.000 0.000 0.222 74 S C 0.155 174.787 174.600 0.052 0.000 1.040 74 S CA 0.843 59.045 58.200 0.003 0.000 0.915 74 S CB -0.392 62.829 63.200 0.036 0.000 0.831 74 S HN 1.183 nan 8.310 nan 0.000 0.492 75 H N -0.067 118.976 119.070 -0.046 0.000 3.129 75 H HA 0.465 5.021 4.556 0.000 0.000 0.342 75 H C 0.068 175.426 175.328 0.050 0.000 1.092 75 H CA 0.331 56.383 56.048 0.008 0.000 1.310 75 H CB 1.522 31.344 29.762 0.100 0.000 1.932 75 H HN 0.069 nan 8.280 nan 0.000 0.507 76 T N 0.608 114.811 114.554 -0.584 0.000 2.992 76 T HA 0.127 4.478 4.350 0.000 0.000 0.255 76 T C 0.339 174.818 174.700 -0.368 0.000 0.938 76 T CA 0.407 62.329 62.100 -0.298 0.000 0.895 76 T CB -0.516 68.355 68.868 0.004 0.000 1.221 76 T HN 1.173 nan 8.240 nan 0.000 0.512 77 C N 1.726 120.729 119.300 -0.496 0.000 2.693 77 C HA -0.165 4.295 4.460 0.000 0.000 0.296 77 C C 1.013 176.074 174.990 0.119 0.000 0.793 77 C CA -0.583 58.417 59.018 -0.030 0.000 2.809 77 C CB -2.819 24.964 27.740 0.072 0.000 1.583 77 C HN 0.636 nan 8.230 nan 0.000 0.407 78 F N 3.144 123.144 119.950 0.083 0.000 2.085 78 F HA -0.241 4.286 4.527 0.000 0.000 0.299 78 F C 1.967 177.624 175.800 -0.237 0.000 1.096 78 F CA 2.787 60.635 58.000 -0.253 0.000 1.227 78 F CB -0.010 38.685 39.000 -0.508 0.000 0.983 78 F HN 0.828 nan 8.300 nan 0.000 0.482 79 Q N -0.557 119.240 119.800 -0.006 0.000 2.439 79 Q HA -0.086 4.254 4.340 0.000 0.000 0.211 79 Q C 2.045 177.967 176.000 -0.131 0.000 0.978 79 Q CA 1.244 57.005 55.803 -0.070 0.000 0.897 79 Q CB -0.391 28.369 28.738 0.037 0.000 0.956 79 Q HN 0.407 nan 8.270 nan 0.000 0.483 80 V N -1.201 118.640 119.914 -0.122 0.000 2.521 80 V HA 0.145 4.265 4.120 0.000 0.000 0.239 80 V C 0.143 176.143 176.094 -0.157 0.000 1.053 80 V CA 0.475 62.714 62.300 -0.101 0.000 1.073 80 V CB 0.314 32.114 31.823 -0.039 0.000 0.746 80 V HN 0.162 nan 8.190 nan 0.000 0.476 81 L N 0.124 121.234 121.223 -0.188 0.000 2.482 81 L HA 0.768 5.108 4.340 0.000 0.000 0.269 81 L C -0.048 176.625 176.870 -0.329 0.000 0.967 81 L CA -0.056 54.666 54.840 -0.196 0.000 0.851 81 L CB 1.346 43.362 42.059 -0.072 0.000 1.242 81 L HN 0.152 nan 8.230 nan 0.000 0.404 82 A N 3.430 125.909 122.820 -0.567 0.000 2.267 82 A HA 0.717 5.037 4.320 0.000 0.000 0.271 82 A C -1.259 176.141 177.584 -0.306 0.000 1.131 82 A CA 0.191 51.655 52.037 -0.954 0.000 0.818 82 A CB 0.347 18.678 19.000 -1.115 0.000 1.118 82 A HN 0.754 nan 8.150 nan 0.000 0.501 83 Y N -4.245 116.089 120.300 0.056 0.000 2.592 83 Y HA 0.535 5.086 4.550 0.000 0.000 0.334 83 Y C 0.333 176.374 175.900 0.235 0.000 1.136 83 Y CA -0.765 57.416 58.100 0.135 0.000 1.042 83 Y CB 0.923 39.468 38.460 0.142 0.000 1.325 83 Y HN 0.693 nan 8.280 nan 0.000 0.457 84 E N 0.916 121.299 120.200 0.306 0.000 2.150 84 E HA -0.057 4.293 4.350 0.000 0.000 0.193 84 E C -1.076 175.681 176.600 0.261 0.000 0.985 84 E CA 1.201 57.740 56.400 0.232 0.000 0.814 84 E CB -0.738 29.052 29.700 0.150 0.000 0.752 84 E HN 0.646 nan 8.360 nan 0.000 0.466 85 P HA -0.194 nan 4.420 nan 0.000 0.216 85 P C 0.855 178.314 177.300 0.265 0.000 1.150 85 P CA 1.150 64.401 63.100 0.252 0.000 0.843 85 P CB -0.132 31.708 31.700 0.233 0.000 0.787 86 Y N 0.071 120.496 120.300 0.208 0.000 2.114 86 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 86 Y C 2.183 178.022 175.900 -0.100 0.000 1.143 86 Y CA 0.923 58.999 58.100 -0.040 0.000 1.135 86 Y CB -0.809 37.394 38.460 -0.429 0.000 0.980 86 Y HN -0.205 nan 8.280 nan 0.000 0.499 87 L N 1.099 122.510 121.223 0.313 0.000 2.012 87 L HA -0.232 4.108 4.340 0.000 0.000 0.210 87 L C 2.281 179.230 176.870 0.132 0.000 1.073 87 L CA 2.513 57.483 54.840 0.217 0.000 0.748 87 L CB -1.065 41.110 42.059 0.192 0.000 0.891 87 L HN 0.457 nan 8.230 nan 0.000 0.431 88 E N -0.903 119.368 120.200 0.118 0.000 2.110 88 E HA -0.258 4.093 4.350 0.000 0.000 0.193 88 E C 2.185 178.807 176.600 0.037 0.000 0.988 88 E CA 1.385 57.827 56.400 0.070 0.000 0.804 88 E CB -0.232 29.508 29.700 0.067 0.000 0.745 88 E HN 0.475 nan 8.360 nan 0.000 0.458 89 L N 0.587 121.826 121.223 0.027 0.000 2.093 89 L HA -0.127 4.214 4.340 0.000 0.000 0.208 89 L C 2.196 179.051 176.870 -0.027 0.000 1.085 89 L CA 1.467 56.297 54.840 -0.018 0.000 0.755 89 L CB -0.643 41.394 42.059 -0.037 0.000 0.904 89 L HN 0.291 nan 8.230 nan 0.000 0.435 90 C N -0.040 119.257 119.300 -0.005 0.000 2.436 90 C HA -0.156 4.304 4.460 0.000 0.000 0.277 90 C C 2.578 177.578 174.990 0.017 0.000 1.241 90 C CA 1.068 60.096 59.018 0.016 0.000 1.721 90 C CB -0.877 26.900 27.740 0.061 0.000 2.043 90 C HN 0.591 nan 8.230 nan 0.000 0.472 91 E N 0.486 120.702 120.200 0.027 0.000 2.097 91 E HA -0.210 4.140 4.350 0.000 0.000 0.196 91 E C 1.911 178.506 176.600 -0.008 0.000 1.000 91 E CA 1.350 57.760 56.400 0.017 0.000 0.804 91 E CB -0.206 29.509 29.700 0.025 0.000 0.740 91 E HN 0.662 nan 8.360 nan 0.000 0.454 92 I N 0.510 121.068 120.570 -0.020 0.000 2.252 92 I HA -0.247 3.923 4.170 0.000 0.000 0.245 92 I C 2.315 178.393 176.117 -0.065 0.000 1.102 92 I CA 0.682 61.958 61.300 -0.041 0.000 1.385 92 I CB -0.144 37.828 38.000 -0.047 0.000 1.064 92 I HN 0.170 nan 8.210 nan 0.000 0.414 93 M N 0.052 119.601 119.600 -0.086 0.000 2.229 93 M HA -0.153 4.327 4.480 0.000 0.000 0.264 93 M C 1.838 178.085 176.300 -0.089 0.000 1.063 93 M CA 1.615 56.838 55.300 -0.128 0.000 1.114 93 M CB -1.696 30.789 32.600 -0.192 0.000 1.387 93 M HN 0.307 nan 8.290 nan 0.000 0.420 94 N N -0.284 118.387 118.700 -0.048 0.000 2.205 94 N HA -0.186 4.554 4.740 0.000 0.000 0.186 94 N C 1.745 177.214 175.510 -0.069 0.000 1.015 94 N CA 0.842 53.869 53.050 -0.039 0.000 0.862 94 N CB 0.097 38.580 38.487 -0.007 0.000 0.986 94 N HN 0.360 nan 8.380 nan 0.000 0.429 95 Q N 0.570 120.333 119.800 -0.062 0.000 2.165 95 Q HA 0.066 4.407 4.340 0.000 0.000 0.197 95 Q C 1.717 177.673 176.000 -0.072 0.000 0.952 95 Q CA 0.841 56.605 55.803 -0.066 0.000 0.848 95 Q CB 0.114 28.824 28.738 -0.047 0.000 0.931 95 Q HN 0.266 nan 8.270 nan 0.000 0.470 96 K N 0.474 120.837 120.400 -0.060 0.000 2.103 96 K HA 0.047 4.367 4.320 0.000 0.000 0.204 96 K C 0.772 177.379 176.600 0.012 0.000 1.052 96 K CA 0.199 56.473 56.287 -0.021 0.000 0.945 96 K CB -0.193 32.301 32.500 -0.010 0.000 0.722 96 K HN 0.036 nan 8.250 nan 0.000 0.443 97 V N 5.319 125.171 119.914 -0.105 0.000 2.585 97 V HA 0.014 4.135 4.120 0.000 0.000 0.296 97 V C -2.030 173.939 176.094 -0.208 0.000 1.035 97 V CA -1.301 60.828 62.300 -0.284 0.000 1.084 97 V CB 0.481 32.066 31.823 -0.397 0.000 0.953 97 V HN 0.149 nan 8.190 nan 0.000 0.483 98 P HA 0.272 nan 4.420 nan 0.000 0.267 98 P C 0.136 177.276 177.300 -0.267 0.000 1.200 98 P CA 0.490 63.500 63.100 -0.149 0.000 0.772 98 P CB 0.686 32.349 31.700 -0.063 0.000 0.855 99 G N 1.569 110.153 108.800 -0.360 0.000 2.897 99 G HA2 -0.031 3.929 3.960 0.000 0.000 0.392 99 G HA3 -0.031 3.929 3.960 0.000 0.000 0.392 99 G C -0.890 173.438 174.900 -0.953 0.000 1.263 99 G CA -0.775 43.856 45.100 -0.783 0.000 1.185 99 G HN 0.547 nan 8.290 nan 0.000 0.573 100 D N 1.535 121.619 120.400 -0.527 0.000 2.671 100 D HA 0.531 5.171 4.640 0.000 0.000 0.228 100 D C 0.292 176.536 176.300 -0.093 0.000 1.102 100 D CA 0.428 54.277 54.000 -0.252 0.000 1.044 100 D CB -0.738 40.027 40.800 -0.058 0.000 1.113 100 D HN 0.683 nan 8.370 nan 0.000 0.480 101 F N -0.965 118.978 119.950 -0.011 0.000 2.799 101 F HA 0.565 5.092 4.527 0.000 0.000 0.316 101 F C -0.878 174.916 175.800 -0.010 0.000 1.155 101 F CA -1.983 56.011 58.000 -0.010 0.000 0.916 101 F CB 0.035 39.029 39.000 -0.010 0.000 1.294 101 F HN -0.062 nan 8.300 nan 0.000 0.447 102 A N 1.929 124.918 122.820 0.283 0.000 2.540 102 A HA 0.541 4.861 4.320 0.000 0.000 0.239 102 A C -0.274 177.454 177.584 0.241 0.000 1.061 102 A CA -0.064 52.078 52.037 0.175 0.000 0.758 102 A CB -0.053 19.017 19.000 0.116 0.000 0.991 102 A HN 0.693 nan 8.150 nan 0.000 0.502 103 K N 1.544 122.019 120.400 0.125 0.000 2.444 103 K HA 0.623 4.943 4.320 0.000 0.000 0.252 103 K C -0.968 175.676 176.600 0.074 0.000 0.993 103 K CA -0.855 55.505 56.287 0.121 0.000 0.847 103 K CB 2.444 34.980 32.500 0.059 0.000 1.340 103 K HN 0.700 nan 8.250 nan 0.000 0.446 104 K N 0.581 121.025 120.400 0.072 0.000 2.443 104 K HA 0.489 4.809 4.320 0.000 0.000 0.251 104 K C -1.168 175.471 176.600 0.064 0.000 0.972 104 K CA -0.790 55.534 56.287 0.062 0.000 0.833 104 K CB 2.478 35.013 32.500 0.059 0.000 1.317 104 K HN 0.467 nan 8.250 nan 0.000 0.441 105 T N 1.581 116.177 114.554 0.070 0.000 2.886 105 T HA 0.413 4.763 4.350 0.000 0.000 0.292 105 T C -1.476 173.266 174.700 0.070 0.000 1.012 105 T CA -0.674 61.475 62.100 0.081 0.000 0.982 105 T CB 1.239 70.168 68.868 0.103 0.000 1.018 105 T HN 0.359 nan 8.240 nan 0.000 0.451 106 L N 3.931 125.174 121.223 0.034 0.000 2.329 106 L HA 0.725 5.065 4.340 0.000 0.000 0.279 106 L C -1.577 175.232 176.870 -0.102 0.000 1.014 106 L CA -0.562 54.287 54.840 0.015 0.000 0.814 106 L CB 0.868 42.929 42.059 0.004 0.000 1.257 106 L HN 0.588 nan 8.230 nan 0.000 0.424 107 L N 6.086 127.193 121.223 -0.193 0.000 2.329 107 L HA 0.755 5.095 4.340 0.000 0.000 0.279 107 L C 0.038 176.824 176.870 -0.141 0.000 1.014 107 L CA -0.787 53.857 54.840 -0.327 0.000 0.814 107 L CB 1.658 43.249 42.059 -0.779 0.000 1.257 107 L HN 0.675 nan 8.230 nan 0.000 0.424 108 V N -0.458 119.387 119.914 -0.115 0.000 4.665 108 V HA 0.578 4.698 4.120 0.000 0.000 0.293 108 V C 0.316 176.420 176.094 0.016 0.000 1.444 108 V CA -0.144 62.150 62.300 -0.010 0.000 0.868 108 V CB 1.472 33.281 31.823 -0.023 0.000 1.311 108 V HN 0.705 nan 8.190 nan 0.000 0.455 109 T N 0.516 115.099 114.554 0.049 0.000 3.058 109 T HA 0.261 4.611 4.350 0.000 0.000 0.247 109 T C 0.689 175.418 174.700 0.050 0.000 0.987 109 T CA 0.936 63.082 62.100 0.077 0.000 1.062 109 T CB 0.155 69.115 68.868 0.152 0.000 1.048 109 T HN 1.079 nan 8.240 nan 0.000 0.468 110 T N -0.818 113.760 114.554 0.039 0.000 2.940 110 T HA 0.623 4.973 4.350 0.000 0.000 0.288 110 T C 1.593 176.298 174.700 0.009 0.000 1.033 110 T CA -0.062 62.059 62.100 0.034 0.000 1.033 110 T CB 1.635 70.533 68.868 0.049 0.000 1.079 110 T HN 0.071 nan 8.240 nan 0.000 0.496 111 G N 0.827 109.641 108.800 0.024 0.000 2.442 111 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 111 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 111 G C 1.573 176.485 174.900 0.020 0.000 1.141 111 G CA 0.930 46.044 45.100 0.024 0.000 0.763 111 G HN 0.728 nan 8.290 nan 0.000 0.554 112 S N 0.456 116.173 115.700 0.028 0.000 2.382 112 S HA -0.074 4.396 4.470 0.000 0.000 0.228 112 S C 2.081 176.690 174.600 0.015 0.000 1.027 112 S CA 1.272 59.484 58.200 0.020 0.000 0.991 112 S CB -0.191 63.023 63.200 0.023 0.000 0.823 112 S HN 0.577 nan 8.310 nan 0.000 0.469 113 E N 1.118 121.324 120.200 0.010 0.000 2.150 113 E HA -0.049 4.301 4.350 0.000 0.000 0.193 113 E C 2.327 178.908 176.600 -0.032 0.000 0.985 113 E CA 0.805 57.205 56.400 -0.000 0.000 0.814 113 E CB -0.208 29.498 29.700 0.009 0.000 0.752 113 E HN 0.514 nan 8.360 nan 0.000 0.466 114 A N 0.856 123.641 122.820 -0.058 0.000 1.858 114 A HA -0.148 4.172 4.320 0.000 0.000 0.216 114 A C 2.482 180.028 177.584 -0.064 0.000 1.190 114 A CA 1.232 53.205 52.037 -0.107 0.000 0.617 114 A CB -0.694 18.205 19.000 -0.169 0.000 0.827 114 A HN 0.117 nan 8.150 nan 0.000 0.443 115 V N 0.416 120.313 119.914 -0.028 0.000 2.343 115 V HA -0.242 3.878 4.120 0.000 0.000 0.247 115 V C 2.515 178.603 176.094 -0.010 0.000 1.051 115 V CA 2.081 64.371 62.300 -0.016 0.000 1.036 115 V CB -0.861 30.962 31.823 -0.000 0.000 0.654 115 V HN 0.519 nan 8.190 nan 0.000 0.451 116 E N 0.556 120.756 120.200 -0.001 0.000 2.049 116 E HA -0.220 4.130 4.350 0.000 0.000 0.198 116 E C 2.138 178.703 176.600 -0.058 0.000 1.007 116 E CA 1.475 57.865 56.400 -0.017 0.000 0.809 116 E CB -0.430 29.266 29.700 -0.007 0.000 0.749 116 E HN 0.647 nan 8.360 nan 0.000 0.450 117 N N 0.452 119.123 118.700 -0.049 0.000 2.216 117 N HA -0.087 4.653 4.740 0.000 0.000 0.183 117 N C 1.851 177.331 175.510 -0.049 0.000 1.017 117 N CA 0.999 54.018 53.050 -0.051 0.000 0.861 117 N CB -0.077 38.383 38.487 -0.045 0.000 0.986 117 N HN 0.083 nan 8.380 nan 0.000 0.428 118 A N 1.176 123.968 122.820 -0.047 0.000 1.877 118 A HA -0.093 4.228 4.320 0.000 0.000 0.216 118 A C 2.555 180.121 177.584 -0.029 0.000 1.186 118 A CA 1.261 53.278 52.037 -0.034 0.000 0.620 118 A CB -0.810 18.172 19.000 -0.029 0.000 0.822 118 A HN 0.086 nan 8.150 nan 0.000 0.443 119 V N 0.235 120.127 119.914 -0.036 0.000 2.295 119 V HA -0.292 3.828 4.120 0.000 0.000 0.246 119 V C 2.479 178.525 176.094 -0.079 0.000 1.049 119 V CA 2.378 64.653 62.300 -0.042 0.000 1.024 119 V CB -0.710 31.085 31.823 -0.048 0.000 0.648 119 V HN 0.545 nan 8.190 nan 0.000 0.447 120 K N -0.248 120.088 120.400 -0.107 0.000 2.032 120 K HA -0.180 4.141 4.320 0.000 0.000 0.209 120 K C 2.073 178.640 176.600 -0.055 0.000 1.048 120 K CA 1.880 58.109 56.287 -0.097 0.000 0.927 120 K CB -0.416 32.031 32.500 -0.089 0.000 0.712 120 K HN 0.384 nan 8.250 nan 0.000 0.441 121 I N 1.009 121.554 120.570 -0.040 0.000 2.163 121 I HA -0.316 3.854 4.170 0.000 0.000 0.243 121 I C 2.539 178.644 176.117 -0.019 0.000 1.085 121 I CA 1.309 62.594 61.300 -0.024 0.000 1.347 121 I CB -0.394 37.596 38.000 -0.017 0.000 1.044 121 I HN 0.188 nan 8.210 nan 0.000 0.408 122 A N 0.637 123.447 122.820 -0.016 0.000 1.933 122 A HA -0.195 4.125 4.320 0.000 0.000 0.218 122 A C 2.375 179.954 177.584 -0.008 0.000 1.175 122 A CA 1.431 53.464 52.037 -0.006 0.000 0.628 122 A CB -0.530 18.474 19.000 0.007 0.000 0.814 122 A HN 0.323 nan 8.150 nan 0.000 0.444 123 R N -0.557 119.932 120.500 -0.017 0.000 2.081 123 R HA -0.057 4.283 4.340 0.000 0.000 0.235 123 R C 2.481 178.770 176.300 -0.018 0.000 1.131 123 R CA 1.212 57.302 56.100 -0.017 0.000 0.960 123 R CB -0.443 29.837 30.300 -0.034 0.000 0.856 123 R HN 0.504 nan 8.270 nan 0.000 0.436 124 A N 1.166 123.972 122.820 -0.023 0.000 1.930 124 A HA -0.071 4.249 4.320 0.000 0.000 0.217 124 A C 2.343 179.917 177.584 -0.016 0.000 1.175 124 A CA 1.582 53.607 52.037 -0.019 0.000 0.627 124 A CB -0.554 18.434 19.000 -0.020 0.000 0.815 124 A HN 0.392 nan 8.150 nan 0.000 0.443 125 A N -0.454 122.357 122.820 -0.016 0.000 1.930 125 A HA -0.059 4.261 4.320 0.000 0.000 0.217 125 A C 2.341 179.915 177.584 -0.017 0.000 1.175 125 A CA 2.383 54.410 52.037 -0.017 0.000 0.627 125 A CB -0.982 18.007 19.000 -0.018 0.000 0.815 125 A HN 0.754 nan 8.150 nan 0.000 0.443 126 T N -4.999 109.547 114.554 -0.014 0.000 3.037 126 T HA 0.161 4.512 4.350 0.000 0.000 0.251 126 T C 0.548 175.240 174.700 -0.014 0.000 1.079 126 T CA 0.549 62.641 62.100 -0.013 0.000 1.067 126 T CB 0.005 68.869 68.868 -0.006 0.000 0.948 126 T HN 0.353 nan 8.240 nan 0.000 0.496 127 K N 1.196 121.588 120.400 -0.013 0.000 3.161 127 K HA -0.124 4.196 4.320 0.000 0.000 0.270 127 K C -0.513 176.080 176.600 -0.011 0.000 1.115 127 K CA 0.497 56.777 56.287 -0.013 0.000 0.789 127 K CB -1.611 30.880 32.500 -0.015 0.000 1.256 127 K HN 0.609 nan 8.250 nan 0.000 0.492 128 R N -0.978 119.519 120.500 -0.006 0.000 2.795 128 R HA 0.405 4.745 4.340 0.000 0.000 0.275 128 R C 0.648 176.957 176.300 0.014 0.000 0.981 128 R CA -0.682 55.418 56.100 -0.001 0.000 0.917 128 R CB 1.506 31.806 30.300 0.001 0.000 1.202 128 R HN -0.054 nan 8.270 nan 0.000 0.469 129 S N -0.329 115.386 115.700 0.026 0.000 2.512 129 S HA 0.151 4.621 4.470 0.000 0.000 0.216 129 S C 0.589 175.260 174.600 0.118 0.000 1.006 129 S CA -0.120 58.114 58.200 0.057 0.000 0.915 129 S CB 0.984 64.221 63.200 0.063 0.000 0.824 129 S HN 0.728 nan 8.310 nan 0.000 0.497 130 G N 1.626 110.500 108.800 0.124 0.000 2.437 130 G HA2 0.558 4.519 3.960 0.000 0.000 0.319 130 G HA3 0.558 4.519 3.960 0.000 0.000 0.319 130 G C -0.402 174.632 174.900 0.223 0.000 1.158 130 G CA -0.341 44.897 45.100 0.230 0.000 0.899 130 G HN 0.264 nan 8.290 nan 0.000 0.502 131 T N -2.117 112.601 114.554 0.273 0.000 2.896 131 T HA 0.709 5.059 4.350 0.000 0.000 0.297 131 T C -0.706 174.111 174.700 0.194 0.000 1.108 131 T CA -0.734 61.488 62.100 0.204 0.000 1.004 131 T CB 1.728 70.717 68.868 0.202 0.000 1.159 131 T HN 0.379 nan 8.240 nan 0.000 0.499 132 I N 1.165 121.799 120.570 0.106 0.000 2.509 132 I HA 0.729 4.899 4.170 0.000 0.000 0.293 132 I C 0.005 176.092 176.117 -0.050 0.000 1.020 132 I CA -1.030 60.278 61.300 0.012 0.000 1.088 132 I CB 1.890 39.841 38.000 -0.081 0.000 1.267 132 I HN 1.080 nan 8.210 nan 0.000 0.430 133 A N 5.191 127.953 122.820 -0.097 0.000 2.485 133 A HA 0.884 5.204 4.320 0.000 0.000 0.292 133 A C -1.422 176.096 177.584 -0.110 0.000 1.147 133 A CA -0.422 51.636 52.037 0.036 0.000 0.750 133 A CB 1.149 20.226 19.000 0.127 0.000 1.331 133 A HN 0.464 nan 8.150 nan 0.000 0.419 134 F N 0.643 120.712 119.950 0.198 0.000 2.440 134 F HA 0.507 5.034 4.527 0.000 0.000 0.328 134 F C 1.369 177.241 175.800 0.120 0.000 1.070 134 F CA -0.099 58.016 58.000 0.192 0.000 1.011 134 F CB 1.642 40.856 39.000 0.357 0.000 1.226 134 F HN 0.591 nan 8.300 nan 0.000 0.491 135 S N 0.148 116.014 115.700 0.276 0.000 2.560 135 S HA 0.392 4.863 4.470 0.000 0.000 0.284 135 S C 1.078 175.737 174.600 0.099 0.000 1.327 135 S CA -0.102 58.182 58.200 0.141 0.000 1.055 135 S CB 0.616 63.885 63.200 0.115 0.000 0.868 135 S HN 1.527 nan 8.310 nan 0.000 0.506 136 G N 1.066 109.878 108.800 0.020 0.000 2.189 136 G HA2 -0.131 3.829 3.960 0.000 0.000 0.267 136 G HA3 -0.131 3.829 3.960 0.000 0.000 0.267 136 G C 0.414 175.287 174.900 -0.045 0.000 0.975 136 G CA 0.239 45.317 45.100 -0.037 0.000 0.644 136 G HN 1.672 nan 8.290 nan 0.000 0.537 137 A N -0.654 122.154 122.820 -0.020 0.000 2.406 137 A HA 0.598 4.918 4.320 0.000 0.000 0.243 137 A C -0.308 177.169 177.584 -0.178 0.000 1.082 137 A CA 0.622 52.586 52.037 -0.122 0.000 0.786 137 A CB 0.515 19.502 19.000 -0.021 0.000 1.029 137 A HN 1.510 nan 8.150 nan 0.000 0.495 138 Y N 0.564 120.563 120.300 -0.502 0.000 2.354 138 Y HA 0.496 5.046 4.550 0.000 0.000 0.330 138 Y C 0.091 175.650 175.900 -0.568 0.000 1.011 138 Y CA -0.518 57.324 58.100 -0.431 0.000 1.099 138 Y CB 1.447 39.722 38.460 -0.308 0.000 1.179 138 Y HN 0.776 nan 8.280 nan 0.000 0.442 139 H N 3.540 122.159 119.070 -0.753 0.000 3.398 139 H HA 0.469 5.025 4.556 0.000 0.000 0.260 139 H C 0.467 175.519 175.328 -0.461 0.000 1.189 139 H CA 0.373 56.179 56.048 -0.404 0.000 1.145 139 H CB 1.256 30.904 29.762 -0.189 0.000 1.599 139 H HN 0.855 nan 8.280 nan 0.000 0.615 140 G N 0.795 109.107 108.800 -0.813 0.000 2.357 140 G HA2 -0.083 3.877 3.960 0.000 0.000 0.643 140 G HA3 -0.083 3.877 3.960 0.000 0.000 0.643 140 G C -0.396 174.325 174.900 -0.299 0.000 1.358 140 G CA -1.019 43.862 45.100 -0.365 0.000 0.986 140 G HN 0.159 nan 8.290 nan 0.000 0.620 141 R N -0.080 120.361 120.500 -0.098 0.000 2.507 141 R HA 0.282 4.623 4.340 0.000 0.000 0.298 141 R C 1.257 177.547 176.300 -0.018 0.000 0.999 141 R CA 0.485 56.559 56.100 -0.045 0.000 1.082 141 R CB 0.455 30.771 30.300 0.027 0.000 1.246 141 R HN 0.782 nan 8.270 nan 0.000 0.553 142 T N -3.381 111.176 114.554 0.004 0.000 2.847 142 T HA 0.118 4.469 4.350 0.000 0.000 0.279 142 T C 1.014 175.756 174.700 0.071 0.000 0.984 142 T CA -0.531 61.607 62.100 0.064 0.000 0.988 142 T CB 1.216 70.142 68.868 0.097 0.000 1.040 142 T HN 0.111 nan 8.240 nan 0.000 0.528 143 H N -0.635 118.461 119.070 0.043 0.000 2.289 143 H HA -0.072 4.485 4.556 0.000 0.000 0.296 143 H C 1.678 177.027 175.328 0.035 0.000 1.091 143 H CA 2.790 58.860 56.048 0.037 0.000 1.274 143 H CB -0.471 29.320 29.762 0.048 0.000 1.364 143 H HN 0.752 nan 8.280 nan 0.000 0.490 144 Y N 0.995 121.358 120.300 0.104 0.000 2.200 144 Y HA -0.216 4.334 4.550 0.000 0.000 0.290 144 Y C 2.659 178.555 175.900 -0.007 0.000 1.137 144 Y CA 1.732 59.851 58.100 0.032 0.000 1.163 144 Y CB -0.313 38.155 38.460 0.014 0.000 0.988 144 Y HN 0.344 nan 8.280 nan 0.000 0.518 145 T N -1.810 112.794 114.554 0.085 0.000 2.995 145 T HA -0.136 4.214 4.350 0.000 0.000 0.269 145 T C 1.864 176.491 174.700 -0.123 0.000 1.091 145 T CA 1.268 63.356 62.100 -0.021 0.000 1.128 145 T CB -0.628 68.231 68.868 -0.016 0.000 0.891 145 T HN 0.370 nan 8.240 nan 0.000 0.492 146 L N 0.384 121.542 121.223 -0.108 0.000 2.179 146 L HA 0.174 4.514 4.340 0.000 0.000 0.208 146 L C 3.170 179.970 176.870 -0.118 0.000 1.096 146 L CA 0.895 55.668 54.840 -0.112 0.000 0.779 146 L CB -0.559 41.451 42.059 -0.081 0.000 0.922 146 L HN 0.371 nan 8.230 nan 0.000 0.443 147 A N 0.104 122.816 122.820 -0.182 0.000 1.897 147 A HA -0.105 4.216 4.320 0.000 0.000 0.215 147 A C 2.194 179.640 177.584 -0.230 0.000 1.181 147 A CA 1.039 52.936 52.037 -0.235 0.000 0.620 147 A CB -0.529 18.244 19.000 -0.378 0.000 0.821 147 A HN 0.319 nan 8.150 nan 0.000 0.443 148 L N -0.078 120.987 121.223 -0.262 0.000 2.083 148 L HA -0.082 4.258 4.340 0.000 0.000 0.209 148 L C 0.808 177.719 176.870 0.068 0.000 1.083 148 L CA 0.642 55.417 54.840 -0.107 0.000 0.752 148 L CB -0.880 41.119 42.059 -0.100 0.000 0.899 148 L HN 0.185 nan 8.230 nan 0.000 0.433 149 T N 0.664 115.205 114.554 -0.022 0.000 2.867 149 T HA 0.123 4.473 4.350 0.000 0.000 0.297 149 T C 0.863 175.560 174.700 -0.005 0.000 0.989 149 T CA 0.106 62.160 62.100 -0.077 0.000 1.159 149 T CB 0.917 69.655 68.868 -0.216 0.000 0.928 149 T HN 0.370 nan 8.240 nan 0.000 0.538 150 G N 3.375 112.186 108.800 0.018 0.000 3.541 150 G HA2 0.383 4.343 3.960 0.000 0.000 0.253 150 G HA3 0.383 4.343 3.960 0.000 0.000 0.253 150 G C 0.007 174.937 174.900 0.051 0.000 1.017 150 G CA -0.269 44.852 45.100 0.035 0.000 1.832 150 G HN 0.632 nan 8.290 nan 0.000 0.649 151 K N 0.698 121.153 120.400 0.092 0.000 2.575 151 K HA 0.206 4.526 4.320 0.000 0.000 0.271 151 K C 0.148 176.831 176.600 0.138 0.000 1.013 151 K CA -0.660 55.700 56.287 0.121 0.000 0.939 151 K CB 1.150 33.788 32.500 0.231 0.000 1.328 151 K HN -0.087 nan 8.250 nan 0.000 0.450 152 V N 1.928 121.873 119.914 0.051 0.000 2.331 152 V HA -0.028 4.092 4.120 0.000 0.000 0.242 152 V C 0.739 176.825 176.094 -0.013 0.000 1.034 152 V CA 0.998 63.316 62.300 0.031 0.000 1.027 152 V CB -0.334 31.494 31.823 0.009 0.000 0.667 152 V HN 0.722 nan 8.190 nan 0.000 0.457 153 N N 1.213 119.881 118.700 -0.053 0.000 2.434 153 N HA 0.212 4.952 4.740 0.000 0.000 0.272 153 N C -1.665 173.679 175.510 -0.276 0.000 1.040 153 N CA -1.960 51.024 53.050 -0.110 0.000 0.956 153 N CB 1.832 40.295 38.487 -0.041 0.000 1.108 153 N HN 0.066 nan 8.380 nan 0.000 0.481 154 P HA 0.034 nan 4.420 nan 0.000 0.259 154 P C 0.663 177.868 177.300 -0.158 0.000 1.233 154 P CA 0.425 63.373 63.100 -0.253 0.000 0.827 154 P CB 0.178 31.748 31.700 -0.215 0.000 1.154 155 Y N 2.235 122.562 120.300 0.045 0.000 2.096 155 Y HA -0.237 4.313 4.550 0.000 0.000 0.276 155 Y C 2.076 177.973 175.900 -0.005 0.000 1.209 155 Y CA 1.526 59.653 58.100 0.044 0.000 1.137 155 Y CB -0.937 37.574 38.460 0.085 0.000 0.956 155 Y HN 0.135 nan 8.280 nan 0.000 0.506 156 S N -1.412 114.351 115.700 0.105 0.000 2.855 156 S HA 0.607 5.077 4.470 0.000 0.000 0.249 156 S C 0.179 174.777 174.600 -0.004 0.000 1.033 156 S CA -0.371 57.843 58.200 0.023 0.000 1.038 156 S CB 0.020 63.220 63.200 0.001 0.000 0.960 156 S HN 0.328 nan 8.310 nan 0.000 0.548 157 A N 1.048 123.861 122.820 -0.010 0.000 2.511 157 A HA 0.578 4.898 4.320 0.000 0.000 0.242 157 A C 1.593 179.168 177.584 -0.016 0.000 1.069 157 A CA 0.364 52.390 52.037 -0.019 0.000 0.763 157 A CB -0.920 18.059 19.000 -0.035 0.000 1.001 157 A HN 1.692 nan 8.150 nan 0.000 0.498 158 G N 1.410 110.203 108.800 -0.012 0.000 2.189 158 G HA2 -0.312 3.648 3.960 0.000 0.000 0.267 158 G HA3 -0.312 3.648 3.960 0.000 0.000 0.267 158 G C 0.635 175.531 174.900 -0.006 0.000 0.975 158 G CA 1.008 46.102 45.100 -0.009 0.000 0.644 158 G HN 0.725 nan 8.290 nan 0.000 0.537 159 M N 0.429 120.023 119.600 -0.011 0.000 2.428 159 M HA 0.421 4.901 4.480 0.000 0.000 0.239 159 M C 1.436 177.739 176.300 0.005 0.000 1.121 159 M CA 1.088 56.383 55.300 -0.009 0.000 1.019 159 M CB 0.415 32.991 32.600 -0.040 0.000 1.485 159 M HN 1.322 nan 8.290 nan 0.000 0.484 160 G N 1.122 109.925 108.800 0.004 0.000 2.757 160 G HA2 -0.190 3.770 3.960 0.000 0.000 0.638 160 G HA3 -0.190 3.770 3.960 0.000 0.000 0.638 160 G C -0.790 174.113 174.900 0.006 0.000 1.344 160 G CA -1.135 43.971 45.100 0.010 0.000 0.855 160 G HN 0.210 nan 8.290 nan 0.000 0.537 161 L N 0.952 122.178 121.223 0.006 0.000 2.410 161 L HA 0.325 4.665 4.340 0.000 0.000 0.273 161 L C 1.476 178.351 176.870 0.007 0.000 1.152 161 L CA -0.678 54.159 54.840 -0.005 0.000 0.855 161 L CB 0.653 42.703 42.059 -0.015 0.000 1.129 161 L HN 0.514 nan 8.230 nan 0.000 0.463 162 M N 3.174 122.769 119.600 -0.008 0.000 2.163 162 M HA 0.270 4.751 4.480 0.000 0.000 0.305 162 M C -1.862 174.428 176.300 -0.016 0.000 1.166 162 M CA -1.853 53.454 55.300 0.012 0.000 1.132 162 M CB -0.706 31.874 32.600 -0.034 0.000 1.413 162 M HN 0.253 nan 8.290 nan 0.000 0.478 163 P HA -0.010 nan 4.420 nan 0.000 0.261 163 P C 0.082 177.309 177.300 -0.121 0.000 1.165 163 P CA 0.382 63.465 63.100 -0.029 0.000 0.759 163 P CB 0.129 31.870 31.700 0.067 0.000 0.772 164 G N 1.216 109.914 108.800 -0.169 0.000 2.553 164 G HA2 0.150 4.110 3.960 0.000 0.000 0.278 164 G HA3 0.150 4.110 3.960 0.000 0.000 0.278 164 G C -0.299 174.481 174.900 -0.200 0.000 1.349 164 G CA -0.492 44.457 45.100 -0.251 0.000 1.037 164 G HN 0.813 nan 8.290 nan 0.000 0.508 165 H N -3.544 115.384 119.070 -0.237 0.000 2.936 165 H HA -0.157 4.400 4.556 0.000 0.000 0.276 165 H C -0.652 174.453 175.328 -0.372 0.000 1.216 165 H CA 0.033 55.941 56.048 -0.234 0.000 1.132 165 H CB -1.556 28.245 29.762 0.065 0.000 1.303 165 H HN 0.234 nan 8.280 nan 0.000 0.370 166 V N 1.624 121.207 119.914 -0.551 0.000 2.443 166 V HA 0.330 4.450 4.120 0.000 0.000 0.293 166 V C -0.276 175.419 176.094 -0.665 0.000 1.021 166 V CA -0.633 61.411 62.300 -0.427 0.000 0.848 166 V CB 0.997 32.598 31.823 -0.370 0.000 0.998 166 V HN 0.172 nan 8.190 nan 0.000 0.424 167 Y N 3.246 123.523 120.300 -0.038 0.000 2.457 167 Y HA 0.752 5.302 4.550 0.000 0.000 0.333 167 Y C 0.341 176.173 175.900 -0.114 0.000 1.119 167 Y CA -0.942 57.120 58.100 -0.064 0.000 1.143 167 Y CB 1.246 39.668 38.460 -0.065 0.000 1.230 167 Y HN 0.488 nan 8.280 nan 0.000 0.469 168 R N 1.607 122.114 120.500 0.011 0.000 2.255 168 R HA 0.773 5.113 4.340 0.000 0.000 0.326 168 R C -1.075 175.156 176.300 -0.115 0.000 0.986 168 R CA -0.378 55.685 56.100 -0.061 0.000 0.847 168 R CB 0.492 30.776 30.300 -0.026 0.000 1.111 168 R HN 0.822 nan 8.270 nan 0.000 0.452 169 A N 4.325 126.989 122.820 -0.260 0.000 2.313 169 A HA 0.649 4.969 4.320 0.000 0.000 0.323 169 A C -0.988 176.557 177.584 -0.065 0.000 1.133 169 A CA -0.817 51.039 52.037 -0.302 0.000 0.847 169 A CB 0.935 19.487 19.000 -0.747 0.000 1.308 169 A HN 0.647 nan 8.150 nan 0.000 0.475 170 L N 0.977 122.258 121.223 0.097 0.000 2.275 170 L HA 0.294 4.634 4.340 0.000 0.000 0.288 170 L C -0.678 176.441 176.870 0.415 0.000 1.046 170 L CA -0.429 54.540 54.840 0.214 0.000 0.805 170 L CB 0.898 43.026 42.059 0.115 0.000 1.193 170 L HN 0.769 nan 8.230 nan 0.000 0.426 171 Y N 6.040 126.507 120.300 0.277 0.000 2.359 171 Y HA 0.181 4.731 4.550 0.000 0.000 0.330 171 Y C -1.791 174.009 175.900 -0.166 0.000 1.143 171 Y CA -1.607 56.529 58.100 0.060 0.000 1.318 171 Y CB 0.836 39.300 38.460 0.006 0.000 1.234 171 Y HN 0.351 nan 8.280 nan 0.000 0.522 172 P HA 0.019 nan 4.420 nan 0.000 0.267 172 P C -0.908 176.248 177.300 -0.239 0.000 1.209 172 P CA 0.120 62.889 63.100 -0.550 0.000 0.763 172 P CB 0.603 31.680 31.700 -1.038 0.000 0.816 173 C N 6.496 125.709 119.300 -0.144 0.000 3.354 173 C HA 0.302 4.762 4.460 0.000 0.000 0.314 173 C C -1.694 173.234 174.990 -0.102 0.000 1.019 173 C CA -1.520 57.408 59.018 -0.151 0.000 1.293 173 C CB 0.070 27.659 27.740 -0.252 0.000 1.747 173 C HN 0.359 nan 8.230 nan 0.000 0.580 174 P HA -0.144 nan 4.420 nan 0.000 0.216 174 P C 1.726 178.991 177.300 -0.058 0.000 1.150 174 P CA 1.006 64.077 63.100 -0.047 0.000 0.837 174 P CB 0.097 31.779 31.700 -0.030 0.000 0.786 175 L N -0.807 120.356 121.223 -0.100 0.000 2.089 175 L HA -0.195 4.146 4.340 0.000 0.000 0.213 175 L C 1.457 178.125 176.870 -0.336 0.000 1.079 175 L CA 2.107 56.827 54.840 -0.200 0.000 0.758 175 L CB -1.238 40.681 42.059 -0.233 0.000 0.891 175 L HN 0.190 nan 8.230 nan 0.000 0.433 176 H N -1.155 117.881 119.070 -0.057 0.000 2.505 176 H HA 0.381 4.937 4.556 0.000 0.000 0.286 176 H C 1.415 176.736 175.328 -0.012 0.000 1.072 176 H CA 0.531 56.567 56.048 -0.019 0.000 1.141 176 H CB 0.189 29.946 29.762 -0.007 0.000 1.550 176 H HN 0.438 nan 8.280 nan 0.000 0.547 177 G N 1.365 110.193 108.800 0.046 0.000 2.157 177 G HA2 -0.228 3.733 3.960 0.000 0.000 0.248 177 G HA3 -0.228 3.733 3.960 0.000 0.000 0.248 177 G C 0.093 175.009 174.900 0.027 0.000 0.979 177 G CA -0.167 44.954 45.100 0.034 0.000 0.650 177 G HN 0.225 nan 8.290 nan 0.000 0.529 178 I N 2.743 123.322 120.570 0.016 0.000 2.307 178 I HA 0.394 4.564 4.170 0.000 0.000 0.289 178 I C 1.176 177.276 176.117 -0.029 0.000 1.021 178 I CA -0.483 60.818 61.300 0.002 0.000 1.224 178 I CB 0.538 38.538 38.000 0.000 0.000 1.376 178 I HN 0.361 nan 8.210 nan 0.000 0.470 179 S N 4.559 120.252 115.700 -0.011 0.000 2.645 179 S HA 0.274 4.744 4.470 0.000 0.000 0.266 179 S C 0.918 175.502 174.600 -0.027 0.000 1.258 179 S CA -0.473 57.718 58.200 -0.015 0.000 0.990 179 S CB 1.541 64.749 63.200 0.013 0.000 0.967 179 S HN 0.592 nan 8.310 nan 0.000 0.556 180 E N 0.173 120.368 120.200 -0.009 0.000 2.204 180 E HA -0.125 4.225 4.350 0.000 0.000 0.194 180 E C 0.964 177.655 176.600 0.151 0.000 0.989 180 E CA 1.058 57.486 56.400 0.045 0.000 0.824 180 E CB -0.110 29.671 29.700 0.135 0.000 0.756 180 E HN 0.612 nan 8.360 nan 0.000 0.477 181 D N 0.779 121.241 120.400 0.104 0.000 2.144 181 D HA -0.127 4.513 4.640 0.000 0.000 0.200 181 D C 1.402 177.768 176.300 0.109 0.000 0.978 181 D CA 0.837 54.904 54.000 0.112 0.000 0.833 181 D CB -0.157 40.690 40.800 0.077 0.000 0.961 181 D HN 0.097 nan 8.370 nan 0.000 0.470 182 D N 0.436 120.883 120.400 0.078 0.000 2.117 182 D HA -0.103 4.537 4.640 0.000 0.000 0.197 182 D C 1.987 178.343 176.300 0.093 0.000 0.987 182 D CA 1.193 55.234 54.000 0.069 0.000 0.829 182 D CB -0.265 40.561 40.800 0.043 0.000 0.961 182 D HN 0.137 nan 8.370 nan 0.000 0.460 183 A N 1.398 124.283 122.820 0.108 0.000 1.845 183 A HA -0.157 4.163 4.320 0.000 0.000 0.215 183 A C 2.219 179.962 177.584 0.265 0.000 1.195 183 A CA 0.985 53.135 52.037 0.188 0.000 0.616 183 A CB -0.624 18.430 19.000 0.091 0.000 0.832 183 A HN 0.105 nan 8.150 nan 0.000 0.443 184 I N 0.094 120.847 120.570 0.305 0.000 2.264 184 I HA -0.254 3.917 4.170 0.000 0.000 0.248 184 I C 2.899 179.091 176.117 0.125 0.000 1.111 184 I CA 1.534 62.948 61.300 0.189 0.000 1.382 184 I CB -1.588 36.527 38.000 0.191 0.000 1.060 184 I HN 0.381 nan 8.210 nan 0.000 0.418 185 A N 0.953 123.872 122.820 0.164 0.000 1.969 185 A HA -0.175 4.145 4.320 0.000 0.000 0.218 185 A C 2.471 180.095 177.584 0.067 0.000 1.169 185 A CA 1.917 54.053 52.037 0.165 0.000 0.635 185 A CB -0.731 18.340 19.000 0.119 0.000 0.810 185 A HN 0.564 nan 8.150 nan 0.000 0.445 186 S N -0.180 115.537 115.700 0.028 0.000 2.447 186 S HA -0.053 4.417 4.470 0.000 0.000 0.233 186 S C 1.738 176.245 174.600 -0.155 0.000 1.006 186 S CA 1.267 59.449 58.200 -0.031 0.000 0.957 186 S CB -0.634 62.564 63.200 -0.002 0.000 0.773 186 S HN 0.516 nan 8.310 nan 0.000 0.507 187 I N 0.924 121.345 120.570 -0.248 0.000 2.339 187 I HA -0.071 4.099 4.170 0.000 0.000 0.245 187 I C 2.724 178.363 176.117 -0.798 0.000 1.096 187 I CA 1.008 61.971 61.300 -0.562 0.000 1.408 187 I CB -0.538 37.112 38.000 -0.582 0.000 1.092 187 I HN 0.309 nan 8.210 nan 0.000 0.423 188 H N 0.817 119.684 119.070 -0.338 0.000 2.387 188 H HA -0.148 4.409 4.556 0.000 0.000 0.299 188 H C 2.274 177.534 175.328 -0.113 0.000 1.090 188 H CA 1.324 57.282 56.048 -0.150 0.000 1.332 188 H CB -0.279 29.500 29.762 0.029 0.000 1.386 188 H HN 0.277 nan 8.280 nan 0.000 0.516 189 R N 0.762 121.252 120.500 -0.017 0.000 2.083 189 R HA -0.112 4.228 4.340 0.000 0.000 0.237 189 R C 2.402 178.664 176.300 -0.063 0.000 1.137 189 R CA 1.322 57.413 56.100 -0.015 0.000 0.951 189 R CB -0.233 30.057 30.300 -0.016 0.000 0.851 189 R HN 0.205 nan 8.270 nan 0.000 0.434 190 I N 0.004 120.468 120.570 -0.176 0.000 2.163 190 I HA -0.316 3.854 4.170 0.000 0.000 0.243 190 I C 2.023 178.064 176.117 -0.126 0.000 1.085 190 I CA 1.592 62.771 61.300 -0.201 0.000 1.347 190 I CB -0.392 37.416 38.000 -0.319 0.000 1.044 190 I HN 0.214 nan 8.210 nan 0.000 0.408 191 F N 0.824 120.684 119.950 -0.150 0.000 2.161 191 F HA -0.285 4.242 4.527 0.000 0.000 0.300 191 F C 2.620 178.355 175.800 -0.108 0.000 1.089 191 F CA 0.963 58.867 58.000 -0.159 0.000 1.282 191 F CB -0.219 38.698 39.000 -0.138 0.000 1.010 191 F HN 0.019 nan 8.300 nan 0.000 0.485 192 K N 0.562 121.036 120.400 0.123 0.000 2.137 192 K HA -0.043 4.277 4.320 0.000 0.000 0.202 192 K C 1.454 178.067 176.600 0.021 0.000 1.052 192 K CA 1.242 57.567 56.287 0.065 0.000 0.961 192 K CB -0.178 32.361 32.500 0.065 0.000 0.741 192 K HN 0.073 nan 8.250 nan 0.000 0.452 193 N N -0.208 118.494 118.700 0.003 0.000 2.402 193 N HA -0.011 4.729 4.740 0.000 0.000 0.174 193 N C 0.362 175.860 175.510 -0.019 0.000 1.027 193 N CA 1.079 54.127 53.050 -0.003 0.000 0.891 193 N CB 0.455 38.945 38.487 0.005 0.000 1.016 193 N HN 0.255 nan 8.380 nan 0.000 0.439 194 D N -0.525 119.829 120.400 -0.076 0.000 2.318 194 D HA 0.199 4.839 4.640 0.000 0.000 0.294 194 D C -0.218 175.906 176.300 -0.293 0.000 1.091 194 D CA 0.240 54.166 54.000 -0.124 0.000 0.883 194 D CB 1.441 42.208 40.800 -0.055 0.000 1.545 194 D HN 0.020 nan 8.370 nan 0.000 0.513 195 A N 1.194 123.777 122.820 -0.396 0.000 2.476 195 A HA 0.649 4.970 4.320 0.000 0.000 0.280 195 A C -0.363 177.129 177.584 -0.153 0.000 1.081 195 A CA -0.434 51.370 52.037 -0.389 0.000 0.753 195 A CB 1.307 19.806 19.000 -0.835 0.000 1.248 195 A HN 0.087 nan 8.150 nan 0.000 0.424 196 A N 3.742 126.484 122.820 -0.130 0.000 2.448 196 A HA 0.564 4.885 4.320 0.000 0.000 0.239 196 A C -1.330 176.088 177.584 -0.277 0.000 1.080 196 A CA -0.771 51.170 52.037 -0.160 0.000 0.779 196 A CB -0.245 18.667 19.000 -0.146 0.000 1.026 196 A HN 0.535 nan 8.150 nan 0.000 0.499 197 P HA -0.219 nan 4.420 nan 0.000 0.216 197 P C 1.167 178.279 177.300 -0.314 0.000 1.150 197 P CA 1.771 64.394 63.100 -0.795 0.000 0.843 197 P CB -0.017 30.915 31.700 -1.281 0.000 0.787 198 E N -0.726 119.340 120.200 -0.223 0.000 2.396 198 E HA -0.186 4.164 4.350 0.000 0.000 0.200 198 E C 0.562 177.108 176.600 -0.089 0.000 1.023 198 E CA 1.052 57.379 56.400 -0.120 0.000 0.857 198 E CB -0.669 28.974 29.700 -0.095 0.000 0.775 198 E HN 0.280 nan 8.360 nan 0.000 0.525 199 D N 0.429 120.770 120.400 -0.099 0.000 2.431 199 D HA 0.156 4.796 4.640 0.000 0.000 0.213 199 D C -0.149 176.139 176.300 -0.021 0.000 1.130 199 D CA -0.138 53.824 54.000 -0.063 0.000 0.834 199 D CB 0.662 41.410 40.800 -0.086 0.000 0.985 199 D HN 0.148 nan 8.370 nan 0.000 0.504 200 I N 1.615 122.176 120.570 -0.015 0.000 2.328 200 I HA 0.222 4.392 4.170 0.000 0.000 0.287 200 I C 1.298 177.446 176.117 0.052 0.000 1.012 200 I CA -0.424 60.911 61.300 0.058 0.000 1.195 200 I CB 1.162 39.240 38.000 0.129 0.000 1.350 200 I HN -0.193 nan 8.210 nan 0.000 0.464 201 A N 5.385 128.243 122.820 0.063 0.000 1.970 201 A HA 0.543 4.864 4.320 0.000 0.000 0.216 201 A C 1.015 178.633 177.584 0.058 0.000 1.170 201 A CA 1.025 53.090 52.037 0.047 0.000 0.645 201 A CB 0.208 19.231 19.000 0.038 0.000 0.816 201 A HN 0.765 nan 8.150 nan 0.000 0.447 202 A N -1.335 121.535 122.820 0.083 0.000 2.612 202 A HA 0.662 4.982 4.320 0.000 0.000 0.293 202 A C -1.266 176.381 177.584 0.106 0.000 1.075 202 A CA -0.442 51.646 52.037 0.086 0.000 0.680 202 A CB 0.663 19.703 19.000 0.068 0.000 1.279 202 A HN 0.194 nan 8.150 nan 0.000 0.411 203 I N 1.600 122.240 120.570 0.117 0.000 2.389 203 I HA 0.427 4.598 4.170 0.000 0.000 0.288 203 I C -0.844 175.383 176.117 0.184 0.000 0.999 203 I CA -0.891 60.497 61.300 0.147 0.000 1.129 203 I CB 1.874 39.980 38.000 0.177 0.000 1.288 203 I HN 0.359 nan 8.210 nan 0.000 0.444 204 V N 7.716 127.746 119.914 0.193 0.000 2.435 204 V HA 0.534 4.654 4.120 0.000 0.000 0.290 204 V C -0.162 176.168 176.094 0.394 0.000 1.030 204 V CA -0.556 61.842 62.300 0.164 0.000 0.881 204 V CB 2.048 33.816 31.823 -0.093 0.000 0.983 204 V HN 0.553 nan 8.190 nan 0.000 0.445 205 I N 2.883 123.660 120.570 0.345 0.000 2.752 205 I HA 0.486 4.657 4.170 0.000 0.000 0.295 205 I C -0.675 175.622 176.117 0.299 0.000 1.219 205 I CA -0.517 61.005 61.300 0.370 0.000 1.030 205 I CB 2.795 40.904 38.000 0.183 0.000 1.259 205 I HN 0.648 nan 8.210 nan 0.000 0.423 206 E N 7.740 128.113 120.200 0.289 0.000 2.167 206 E HA 0.247 4.597 4.350 0.000 0.000 0.284 206 E C -1.953 174.771 176.600 0.206 0.000 1.016 206 E CA -1.498 55.018 56.400 0.194 0.000 0.817 206 E CB 1.299 31.042 29.700 0.072 0.000 1.080 206 E HN 0.383 nan 8.360 nan 0.000 0.397 207 P HA -0.159 nan 4.420 nan 0.000 0.216 207 P C -0.295 177.103 177.300 0.163 0.000 1.150 207 P CA 1.004 64.194 63.100 0.149 0.000 0.843 207 P CB 0.333 32.100 31.700 0.111 0.000 0.787 208 V N -0.044 119.925 119.914 0.091 0.000 2.482 208 V HA 0.163 4.283 4.120 0.000 0.000 0.295 208 V C -0.137 175.928 176.094 -0.049 0.000 1.026 208 V CA -0.832 61.485 62.300 0.029 0.000 0.856 208 V CB 1.581 33.349 31.823 -0.092 0.000 1.001 208 V HN -0.082 nan 8.190 nan 0.000 0.424 209 Q N 2.246 121.977 119.800 -0.115 0.000 2.311 209 Q HA 0.260 4.600 4.340 0.000 0.000 0.272 209 Q C 1.103 177.080 176.000 -0.038 0.000 1.012 209 Q CA 0.607 56.305 55.803 -0.175 0.000 0.891 209 Q CB 1.684 30.193 28.738 -0.380 0.000 1.201 209 Q HN 0.938 nan 8.270 nan 0.000 0.391 210 G N 1.844 110.645 108.800 0.002 0.000 2.648 210 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 210 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 210 G C 1.033 175.981 174.900 0.079 0.000 1.386 210 G CA 0.386 45.570 45.100 0.139 0.000 0.920 210 G HN 0.679 nan 8.290 nan 0.000 0.540 211 E N 0.987 121.153 120.200 -0.057 0.000 2.171 211 E HA -0.048 4.302 4.350 0.000 0.000 0.197 211 E C 2.379 178.915 176.600 -0.106 0.000 0.997 211 E CA 1.686 58.007 56.400 -0.131 0.000 0.810 211 E CB -0.983 28.577 29.700 -0.232 0.000 0.738 211 E HN 0.287 nan 8.360 nan 0.000 0.467 212 G N -0.806 107.943 108.800 -0.085 0.000 2.479 212 G HA2 -0.040 3.920 3.960 0.000 0.000 0.220 212 G HA3 -0.040 3.920 3.960 0.000 0.000 0.220 212 G C 1.110 175.922 174.900 -0.147 0.000 1.115 212 G CA 0.757 45.795 45.100 -0.103 0.000 0.757 212 G HN 0.787 nan 8.290 nan 0.000 0.560 213 G N -1.901 106.751 108.800 -0.247 0.000 2.174 213 G HA2 -0.021 3.939 3.960 0.000 0.000 0.140 213 G HA3 -0.021 3.939 3.960 0.000 0.000 0.140 213 G C 0.347 174.900 174.900 -0.579 0.000 1.031 213 G CA -0.135 44.632 45.100 -0.554 0.000 0.728 213 G HN 0.634 nan 8.290 nan 0.000 0.496 214 F N -0.857 118.823 119.950 -0.450 0.000 2.983 214 F HA -0.171 4.356 4.527 0.000 0.000 0.288 214 F C 0.245 175.877 175.800 -0.279 0.000 0.980 214 F CA 0.069 57.893 58.000 -0.293 0.000 0.965 214 F CB -2.342 36.521 39.000 -0.228 0.000 0.967 214 F HN 0.485 nan 8.300 nan 0.000 0.800 215 Y N -0.415 119.941 120.300 0.093 0.000 2.331 215 Y HA 0.657 5.207 4.550 0.000 0.000 0.338 215 Y C 0.502 176.474 175.900 0.121 0.000 0.992 215 Y CA -0.677 57.480 58.100 0.094 0.000 1.121 215 Y CB 1.409 39.916 38.460 0.078 0.000 1.184 215 Y HN 0.306 nan 8.280 nan 0.000 0.469 216 A N 2.338 125.333 122.820 0.292 0.000 2.325 216 A HA 0.559 4.879 4.320 0.000 0.000 0.333 216 A C -0.208 177.489 177.584 0.188 0.000 1.155 216 A CA -0.692 51.473 52.037 0.213 0.000 0.814 216 A CB 1.211 20.273 19.000 0.104 0.000 1.206 216 A HN 0.615 nan 8.150 nan 0.000 0.482 217 S N 0.988 116.778 115.700 0.149 0.000 2.580 217 S HA 0.470 4.940 4.470 0.000 0.000 0.274 217 S C 0.665 175.304 174.600 0.066 0.000 1.329 217 S CA 0.102 58.307 58.200 0.010 0.000 1.036 217 S CB 0.192 63.428 63.200 0.060 0.000 0.919 217 S HN 1.542 nan 8.310 nan 0.000 0.515 218 S N 3.975 119.717 115.700 0.071 0.000 2.632 218 S HA 0.465 4.935 4.470 0.000 0.000 0.271 218 S C -2.156 172.507 174.600 0.104 0.000 1.260 218 S CA -1.172 57.077 58.200 0.082 0.000 1.010 218 S CB 0.840 64.083 63.200 0.071 0.000 0.965 218 S HN 0.533 nan 8.310 nan 0.000 0.534 219 P HA -0.023 nan 4.420 nan 0.000 0.217 219 P C 1.614 178.945 177.300 0.051 0.000 1.150 219 P CA 1.875 65.008 63.100 0.055 0.000 0.832 219 P CB -0.220 31.503 31.700 0.039 0.000 0.787 220 A N -0.908 121.950 122.820 0.063 0.000 1.883 220 A HA -0.238 4.082 4.320 0.000 0.000 0.217 220 A C 2.143 179.765 177.584 0.064 0.000 1.186 220 A CA 1.674 53.745 52.037 0.057 0.000 0.624 220 A CB -1.876 17.165 19.000 0.067 0.000 0.822 220 A HN 0.167 nan 8.150 nan 0.000 0.444 221 F N -0.428 119.504 119.950 -0.030 0.000 2.075 221 F HA -0.164 4.364 4.527 0.000 0.000 0.297 221 F C 2.167 177.938 175.800 -0.048 0.000 1.113 221 F CA 2.302 60.271 58.000 -0.052 0.000 1.218 221 F CB -0.329 38.605 39.000 -0.110 0.000 0.984 221 F HN 0.234 nan 8.300 nan 0.000 0.472 222 M N 0.842 120.394 119.600 -0.080 0.000 2.149 222 M HA -0.254 4.226 4.480 0.000 0.000 0.261 222 M C 2.112 178.311 176.300 -0.168 0.000 1.064 222 M CA 1.794 57.005 55.300 -0.147 0.000 1.102 222 M CB -0.757 31.849 32.600 0.009 0.000 1.369 222 M HN 0.326 nan 8.290 nan 0.000 0.408 223 Q N -1.111 118.628 119.800 -0.102 0.000 2.119 223 Q HA -0.126 4.214 4.340 0.000 0.000 0.201 223 Q C 2.148 178.084 176.000 -0.106 0.000 0.972 223 Q CA 1.496 57.256 55.803 -0.072 0.000 0.847 223 Q CB -0.115 28.606 28.738 -0.029 0.000 0.903 223 Q HN 0.517 nan 8.270 nan 0.000 0.433 224 R N -0.061 120.341 120.500 -0.164 0.000 2.092 224 R HA -0.126 4.214 4.340 0.000 0.000 0.231 224 R C 2.175 178.357 176.300 -0.198 0.000 1.119 224 R CA 0.913 56.920 56.100 -0.155 0.000 0.970 224 R CB -0.320 29.885 30.300 -0.160 0.000 0.864 224 R HN 0.167 nan 8.270 nan 0.000 0.440 225 L N 1.060 122.065 121.223 -0.364 0.000 2.093 225 L HA -0.120 4.220 4.340 0.000 0.000 0.208 225 L C 2.345 179.155 176.870 -0.101 0.000 1.085 225 L CA 1.705 56.377 54.840 -0.279 0.000 0.755 225 L CB -0.379 41.432 42.059 -0.414 0.000 0.904 225 L HN -0.077 nan 8.230 nan 0.000 0.435 226 R N 0.017 120.462 120.500 -0.091 0.000 2.075 226 R HA -0.034 4.306 4.340 0.000 0.000 0.232 226 R C 2.158 178.447 176.300 -0.017 0.000 1.126 226 R CA 1.675 57.757 56.100 -0.030 0.000 0.963 226 R CB -0.861 29.426 30.300 -0.022 0.000 0.858 226 R HN 0.425 nan 8.270 nan 0.000 0.435 227 A N 0.779 123.583 122.820 -0.028 0.000 1.902 227 A HA -0.129 4.191 4.320 0.000 0.000 0.217 227 A C 2.252 179.837 177.584 0.000 0.000 1.181 227 A CA 1.535 53.563 52.037 -0.016 0.000 0.623 227 A CB -0.785 18.206 19.000 -0.015 0.000 0.818 227 A HN 0.448 nan 8.150 nan 0.000 0.443 228 L N -0.617 120.624 121.223 0.030 0.000 2.046 228 L HA -0.224 4.117 4.340 0.000 0.000 0.208 228 L C 2.512 179.475 176.870 0.155 0.000 1.077 228 L CA 2.101 57.013 54.840 0.120 0.000 0.747 228 L CB -0.407 41.728 42.059 0.127 0.000 0.896 228 L HN 0.475 nan 8.230 nan 0.000 0.432 229 C N 0.195 119.557 119.300 0.103 0.000 2.429 229 C HA -0.138 4.322 4.460 0.000 0.000 0.277 229 C C 2.338 177.356 174.990 0.047 0.000 1.262 229 C CA 0.719 59.799 59.018 0.104 0.000 1.733 229 C CB -1.008 26.775 27.740 0.072 0.000 2.010 229 C HN 0.615 nan 8.230 nan 0.000 0.483 230 D N 0.411 120.812 120.400 0.003 0.000 2.123 230 D HA -0.157 4.483 4.640 0.000 0.000 0.196 230 D C 2.077 178.333 176.300 -0.075 0.000 0.992 230 D CA 1.190 55.170 54.000 -0.033 0.000 0.833 230 D CB -0.611 40.166 40.800 -0.037 0.000 0.954 230 D HN 0.639 nan 8.370 nan 0.000 0.455 231 E N -0.177 119.945 120.200 -0.129 0.000 2.153 231 E HA -0.176 4.174 4.350 0.000 0.000 0.194 231 E C 1.098 177.467 176.600 -0.386 0.000 0.988 231 E CA 0.876 57.105 56.400 -0.286 0.000 0.811 231 E CB 0.154 29.600 29.700 -0.423 0.000 0.746 231 E HN 0.407 nan 8.360 nan 0.000 0.466 232 H N -1.614 117.426 119.070 -0.049 0.000 2.549 232 H HA 0.202 4.758 4.556 0.000 0.000 0.279 232 H C 1.016 176.296 175.328 -0.081 0.000 1.018 232 H CA 0.665 56.653 56.048 -0.100 0.000 1.175 232 H CB 1.214 30.865 29.762 -0.184 0.000 1.485 232 H HN 0.344 nan 8.280 nan 0.000 0.543 233 G N 1.791 110.605 108.800 0.024 0.000 2.179 233 G HA2 -0.280 3.680 3.960 0.000 0.000 0.257 233 G HA3 -0.280 3.680 3.960 0.000 0.000 0.257 233 G C 0.193 175.105 174.900 0.020 0.000 1.010 233 G CA 0.203 45.306 45.100 0.003 0.000 0.736 233 G HN 0.347 nan 8.290 nan 0.000 0.513 234 I N 1.008 121.609 120.570 0.053 0.000 2.440 234 I HA 0.361 4.532 4.170 0.000 0.000 0.294 234 I C 0.909 177.057 176.117 0.050 0.000 0.995 234 I CA -0.933 60.404 61.300 0.063 0.000 1.306 234 I CB 1.082 39.151 38.000 0.114 0.000 1.407 234 I HN -0.044 nan 8.210 nan 0.000 0.501 235 M N 6.212 125.838 119.600 0.043 0.000 2.185 235 M HA 0.220 4.700 4.480 0.000 0.000 0.357 235 M C -0.548 175.786 176.300 0.058 0.000 1.260 235 M CA -0.645 54.676 55.300 0.035 0.000 1.124 235 M CB 0.725 33.339 32.600 0.025 0.000 1.600 235 M HN 0.299 nan 8.290 nan 0.000 0.467 236 L N 5.928 127.185 121.223 0.057 0.000 2.260 236 L HA 0.474 4.814 4.340 0.000 0.000 0.289 236 L C -0.859 176.054 176.870 0.071 0.000 1.057 236 L CA 0.210 55.096 54.840 0.076 0.000 0.811 236 L CB 0.119 42.218 42.059 0.067 0.000 1.184 236 L HN 0.566 nan 8.230 nan 0.000 0.429 237 I N 5.681 126.300 120.570 0.081 0.000 2.312 237 I HA 0.449 4.619 4.170 0.000 0.000 0.290 237 I C 0.180 176.350 176.117 0.088 0.000 1.008 237 I CA -0.538 60.801 61.300 0.065 0.000 1.226 237 I CB 1.490 39.514 38.000 0.040 0.000 1.371 237 I HN 0.767 nan 8.210 nan 0.000 0.468 238 A N 4.957 127.823 122.820 0.077 0.000 2.260 238 A HA 0.265 4.586 4.320 0.000 0.000 0.312 238 A C -0.356 177.293 177.584 0.108 0.000 1.321 238 A CA -0.455 51.642 52.037 0.100 0.000 0.928 238 A CB 0.224 19.268 19.000 0.074 0.000 1.158 238 A HN 0.663 nan 8.150 nan 0.000 0.542 239 D N 2.709 123.204 120.400 0.157 0.000 2.422 239 D HA 0.136 4.776 4.640 0.000 0.000 0.227 239 D C 0.281 176.690 176.300 0.182 0.000 1.190 239 D CA 0.169 54.276 54.000 0.178 0.000 0.905 239 D CB 0.498 41.471 40.800 0.289 0.000 1.034 239 D HN 0.580 nan 8.370 nan 0.000 0.507 240 E N 2.785 123.102 120.200 0.195 0.000 2.496 240 E HA 0.049 4.399 4.350 0.000 0.000 0.202 240 E C 1.559 178.304 176.600 0.241 0.000 1.021 240 E CA -0.133 56.411 56.400 0.240 0.000 1.015 240 E CB 1.002 30.939 29.700 0.395 0.000 1.102 240 E HN 0.315 nan 8.360 nan 0.000 0.452 241 V N 1.008 121.037 119.914 0.192 0.000 2.392 241 V HA -0.308 3.812 4.120 0.000 0.000 0.249 241 V C 2.351 178.517 176.094 0.121 0.000 1.059 241 V CA 2.228 64.627 62.300 0.165 0.000 1.051 241 V CB -0.191 31.711 31.823 0.131 0.000 0.658 241 V HN 0.341 nan 8.190 nan 0.000 0.455 242 Q N -0.614 119.240 119.800 0.091 0.000 2.387 242 Q HA -0.066 4.274 4.340 0.000 0.000 0.212 242 Q C 2.292 178.286 176.000 -0.010 0.000 0.925 242 Q CA 0.983 56.810 55.803 0.039 0.000 0.901 242 Q CB 0.132 28.890 28.738 0.034 0.000 1.020 242 Q HN 0.709 nan 8.270 nan 0.000 0.545 243 S N -0.530 115.167 115.700 -0.005 0.000 2.481 243 S HA 0.089 4.559 4.470 0.000 0.000 0.231 243 S C 1.096 175.667 174.600 -0.048 0.000 0.996 243 S CA 0.287 58.457 58.200 -0.050 0.000 0.942 243 S CB -0.162 63.029 63.200 -0.014 0.000 0.768 243 S HN 0.390 nan 8.310 nan 0.000 0.520 244 G N 0.104 108.906 108.800 0.002 0.000 2.516 244 G HA2 0.480 4.440 3.960 0.000 0.000 0.276 244 G HA3 0.480 4.440 3.960 0.000 0.000 0.276 244 G C 0.593 175.281 174.900 -0.354 0.000 1.390 244 G CA -0.444 44.551 45.100 -0.176 0.000 1.050 244 G HN 1.340 nan 8.290 nan 0.000 0.519 245 A N -2.452 119.959 122.820 -0.681 0.000 2.745 245 A HA 0.250 4.570 4.320 0.000 0.000 0.296 245 A C 2.083 179.341 177.584 -0.542 0.000 1.500 245 A CA 1.824 53.507 52.037 -0.590 0.000 0.766 245 A CB -1.532 17.317 19.000 -0.251 0.000 1.030 245 A HN 2.978 nan 8.150 nan 0.000 0.489 246 G N -1.725 106.721 108.800 -0.590 0.000 2.184 246 G HA2 -0.376 3.584 3.960 0.000 0.000 0.264 246 G HA3 -0.376 3.584 3.960 0.000 0.000 0.264 246 G C 0.850 175.707 174.900 -0.071 0.000 0.975 246 G CA 1.358 46.272 45.100 -0.311 0.000 0.642 246 G HN 1.504 nan 8.290 nan 0.000 0.536 247 R N 1.039 121.480 120.500 -0.098 0.000 2.105 247 R HA -0.049 4.292 4.340 0.000 0.000 0.239 247 R C 2.791 179.039 176.300 -0.087 0.000 1.135 247 R CA 2.582 58.639 56.100 -0.072 0.000 0.967 247 R CB -0.778 29.458 30.300 -0.108 0.000 0.861 247 R HN 0.726 nan 8.270 nan 0.000 0.442 248 T N -3.650 110.844 114.554 -0.100 0.000 3.219 248 T HA 0.297 4.647 4.350 0.000 0.000 0.249 248 T C 1.207 175.877 174.700 -0.050 0.000 1.099 248 T CA 0.411 62.461 62.100 -0.083 0.000 0.988 248 T CB 0.310 69.133 68.868 -0.076 0.000 0.999 248 T HN 0.401 nan 8.240 nan 0.000 0.550 249 G N 1.055 109.834 108.800 -0.036 0.000 2.279 249 G HA2 -0.213 3.747 3.960 0.000 0.000 0.223 249 G HA3 -0.213 3.747 3.960 0.000 0.000 0.223 249 G C 0.307 175.194 174.900 -0.021 0.000 1.015 249 G CA 0.155 45.246 45.100 -0.016 0.000 0.621 249 G HN 1.186 nan 8.290 nan 0.000 0.506 250 T N -1.467 113.057 114.554 -0.050 0.000 2.930 250 T HA 0.707 5.057 4.350 0.000 0.000 0.290 250 T C 1.185 175.784 174.700 -0.168 0.000 1.052 250 T CA -0.008 62.051 62.100 -0.069 0.000 1.017 250 T CB 2.173 71.020 68.868 -0.035 0.000 1.137 250 T HN 0.738 nan 8.240 nan 0.000 0.511 251 L N -0.102 120.977 121.223 -0.240 0.000 1.970 251 L HA 0.286 4.626 4.340 0.000 0.000 0.212 251 L C 0.008 176.446 176.870 -0.720 0.000 1.071 251 L CA 1.686 56.209 54.840 -0.529 0.000 0.751 251 L CB -0.596 41.174 42.059 -0.482 0.000 0.889 251 L HN 0.711 nan 8.230 nan 0.000 0.432 252 F N -1.907 117.967 119.950 -0.126 0.000 2.469 252 F HA 0.470 4.997 4.527 0.000 0.000 0.332 252 F C 1.168 176.935 175.800 -0.055 0.000 1.103 252 F CA -0.269 57.680 58.000 -0.085 0.000 0.979 252 F CB 1.307 40.263 39.000 -0.073 0.000 1.137 252 F HN -0.038 nan 8.300 nan 0.000 0.463 253 A N 3.462 126.357 122.820 0.125 0.000 1.940 253 A HA -0.162 4.158 4.320 0.000 0.000 0.219 253 A C 2.163 179.799 177.584 0.087 0.000 1.176 253 A CA 1.422 53.501 52.037 0.070 0.000 0.631 253 A CB -0.445 18.586 19.000 0.052 0.000 0.814 253 A HN 0.755 nan 8.150 nan 0.000 0.446 254 M N 0.015 119.685 119.600 0.117 0.000 2.337 254 M HA -0.190 4.290 4.480 0.000 0.000 0.261 254 M C 1.696 178.030 176.300 0.057 0.000 1.067 254 M CA 1.343 56.690 55.300 0.078 0.000 1.074 254 M CB -1.431 31.205 32.600 0.060 0.000 1.395 254 M HN 0.573 nan 8.290 nan 0.000 0.431 255 E N -0.026 120.214 120.200 0.067 0.000 2.160 255 E HA -0.223 4.127 4.350 0.000 0.000 0.195 255 E C 1.790 178.406 176.600 0.027 0.000 0.991 255 E CA 1.025 57.448 56.400 0.038 0.000 0.810 255 E CB -0.220 29.503 29.700 0.038 0.000 0.742 255 E HN 0.678 nan 8.360 nan 0.000 0.466 256 Q N -0.480 119.339 119.800 0.031 0.000 2.432 256 Q HA 0.057 4.397 4.340 0.000 0.000 0.205 256 Q C 1.720 177.738 176.000 0.030 0.000 0.945 256 Q CA 0.332 56.151 55.803 0.025 0.000 0.924 256 Q CB 0.242 28.993 28.738 0.022 0.000 1.016 256 Q HN 0.252 nan 8.270 nan 0.000 0.503 257 M N -1.150 118.471 119.600 0.036 0.000 2.506 257 M HA 0.115 4.595 4.480 0.000 0.000 0.260 257 M C 1.303 177.620 176.300 0.028 0.000 1.104 257 M CA 1.084 56.407 55.300 0.038 0.000 1.112 257 M CB -0.278 32.349 32.600 0.045 0.000 1.401 257 M HN 0.401 nan 8.290 nan 0.000 0.473 258 G N 1.162 109.976 108.800 0.023 0.000 2.157 258 G HA2 -0.183 3.777 3.960 0.000 0.000 0.248 258 G HA3 -0.183 3.777 3.960 0.000 0.000 0.248 258 G C 0.157 175.069 174.900 0.019 0.000 0.979 258 G CA 0.288 45.399 45.100 0.019 0.000 0.650 258 G HN 0.578 nan 8.290 nan 0.000 0.529 259 V N -3.686 116.242 119.914 0.023 0.000 3.147 259 V HA 0.977 5.097 4.120 0.000 0.000 0.306 259 V C -0.039 176.080 176.094 0.041 0.000 1.209 259 V CA -0.731 61.588 62.300 0.032 0.000 1.023 259 V CB 1.544 33.381 31.823 0.023 0.000 1.059 259 V HN 1.830 nan 8.190 nan 0.000 0.435 260 A N 3.022 125.886 122.820 0.073 0.000 2.317 260 A HA 0.996 5.316 4.320 0.000 0.000 0.327 260 A C -2.417 175.242 177.584 0.124 0.000 1.178 260 A CA -1.787 50.303 52.037 0.089 0.000 0.817 260 A CB 1.065 20.135 19.000 0.118 0.000 1.189 260 A HN 0.837 nan 8.150 nan 0.000 0.489 261 P HA 0.246 nan 4.420 nan 0.000 0.278 261 P C -0.477 176.906 177.300 0.138 0.000 1.266 261 P CA -0.266 62.887 63.100 0.089 0.000 0.807 261 P CB 1.175 32.909 31.700 0.055 0.000 1.094 262 D N -0.311 120.144 120.400 0.093 0.000 2.249 262 D HA 0.106 4.746 4.640 0.000 0.000 0.205 262 D C 0.485 176.835 176.300 0.084 0.000 0.962 262 D CA 1.176 55.223 54.000 0.079 0.000 0.860 262 D CB 0.367 41.176 40.800 0.016 0.000 0.955 262 D HN 0.262 nan 8.370 nan 0.000 0.505 263 L N -0.304 120.954 121.223 0.058 0.000 2.445 263 L HA 0.324 4.664 4.340 0.000 0.000 0.262 263 L C -0.753 176.126 176.870 0.015 0.000 0.974 263 L CA -0.420 54.441 54.840 0.035 0.000 0.822 263 L CB 2.812 44.884 42.059 0.022 0.000 1.339 263 L HN -0.351 nan 8.230 nan 0.000 0.409 264 T N 0.145 114.692 114.554 -0.010 0.000 2.881 264 T HA 0.562 4.912 4.350 0.000 0.000 0.290 264 T C -0.349 174.358 174.700 0.012 0.000 1.000 264 T CA -0.625 61.456 62.100 -0.033 0.000 0.978 264 T CB 1.830 70.581 68.868 -0.195 0.000 0.997 264 T HN 0.662 nan 8.240 nan 0.000 0.443 265 T N 0.867 115.444 114.554 0.037 0.000 2.902 265 T HA 0.857 5.207 4.350 0.000 0.000 0.283 265 T C -0.634 174.159 174.700 0.155 0.000 1.009 265 T CA -0.845 61.248 62.100 -0.012 0.000 1.051 265 T CB 0.706 69.566 68.868 -0.012 0.000 0.999 265 T HN 0.551 nan 8.240 nan 0.000 0.474 266 F N -0.850 119.146 119.950 0.076 0.000 2.631 266 F HA 0.958 5.485 4.527 0.000 0.000 0.308 266 F C -0.404 175.448 175.800 0.087 0.000 1.097 266 F CA -1.059 57.025 58.000 0.141 0.000 0.952 266 F CB 1.046 40.194 39.000 0.248 0.000 1.307 266 F HN 1.020 nan 8.300 nan 0.000 0.450 267 A N 1.073 124.078 122.820 0.308 0.000 5.767 267 A HA 0.584 4.904 4.320 0.000 0.000 0.190 267 A C 0.220 177.896 177.584 0.153 0.000 0.899 267 A CA -0.155 51.992 52.037 0.184 0.000 0.816 267 A CB -0.453 18.592 19.000 0.075 0.000 2.140 267 A HN 0.920 nan 8.150 nan 0.000 1.042 268 K N -1.123 119.335 120.400 0.097 0.000 2.026 268 K HA -0.287 4.033 4.320 0.000 0.000 0.145 268 K C 1.467 178.107 176.600 0.067 0.000 0.872 268 K CA 2.087 58.413 56.287 0.066 0.000 0.349 268 K CB -1.604 30.928 32.500 0.052 0.000 0.715 268 K HN 0.557 nan 8.250 nan 0.000 0.815 269 S N 0.646 116.377 115.700 0.051 0.000 2.537 269 S HA -0.086 4.384 4.470 0.000 0.000 0.240 269 S C 1.601 176.234 174.600 0.056 0.000 0.981 269 S CA 0.908 59.139 58.200 0.051 0.000 0.948 269 S CB -0.212 63.014 63.200 0.043 0.000 0.759 269 S HN 0.339 nan 8.310 nan 0.000 0.531 270 I N 1.742 122.351 120.570 0.065 0.000 2.335 270 I HA -0.146 4.025 4.170 0.000 0.000 0.251 270 I C 1.714 177.874 176.117 0.071 0.000 1.129 270 I CA 1.177 62.504 61.300 0.044 0.000 1.402 270 I CB -0.266 37.833 38.000 0.164 0.000 1.069 270 I HN 0.227 nan 8.210 nan 0.000 0.424 271 A N -0.753 122.141 122.820 0.123 0.000 2.564 271 A HA 0.559 4.879 4.320 0.000 0.000 0.279 271 A C 1.517 179.247 177.584 0.245 0.000 1.232 271 A CA 0.222 52.358 52.037 0.165 0.000 0.950 271 A CB -0.848 18.273 19.000 0.200 0.000 1.138 271 A HN 0.693 nan 8.150 nan 0.000 0.526 272 G N -0.781 108.122 108.800 0.172 0.000 2.321 272 G HA2 0.131 4.091 3.960 0.000 0.000 0.287 272 G HA3 0.131 4.091 3.960 0.000 0.000 0.287 272 G C 1.312 176.299 174.900 0.144 0.000 1.018 272 G CA 0.979 46.178 45.100 0.164 0.000 0.855 272 G HN 2.177 nan 8.290 nan 0.000 0.507 273 G N -2.827 106.003 108.800 0.049 0.000 2.145 273 G HA2 0.066 4.027 3.960 0.000 0.000 0.145 273 G HA3 0.066 4.027 3.960 0.000 0.000 0.145 273 G C -0.055 174.511 174.900 -0.557 0.000 1.017 273 G CA -0.013 44.964 45.100 -0.206 0.000 0.682 273 G HN 1.133 nan 8.290 nan 0.000 0.504 274 F N -0.064 119.900 119.950 0.023 0.000 2.565 274 F HA 0.580 5.108 4.527 0.000 0.000 0.313 274 F C -2.241 173.571 175.800 0.020 0.000 1.091 274 F CA -2.642 55.370 58.000 0.019 0.000 0.915 274 F CB 2.190 41.203 39.000 0.022 0.000 1.208 274 F HN -0.172 nan 8.300 nan 0.000 0.453 275 P HA 0.222 nan 4.420 nan 0.000 0.263 275 P C -1.102 176.261 177.300 0.106 0.000 1.247 275 P CA 0.348 63.498 63.100 0.084 0.000 0.876 275 P CB 0.347 32.069 31.700 0.036 0.000 0.928 276 L N 2.975 124.260 121.223 0.103 0.000 2.518 276 L HA 0.846 5.186 4.340 0.000 0.000 0.257 276 L C -1.581 175.332 176.870 0.073 0.000 0.980 276 L CA -0.670 54.226 54.840 0.093 0.000 0.837 276 L CB 2.041 44.172 42.059 0.118 0.000 1.410 276 L HN 0.382 nan 8.230 nan 0.000 0.410 277 A N 1.516 124.336 122.820 0.000 0.000 2.586 277 A HA 1.008 5.328 4.320 0.000 0.000 0.290 277 A C -0.783 176.543 177.584 -0.429 0.000 1.086 277 A CA -0.030 51.923 52.037 -0.141 0.000 0.665 277 A CB 1.318 20.251 19.000 -0.111 0.000 1.279 277 A HN 1.588 nan 8.150 nan 0.000 0.423 278 G N -1.643 106.529 108.800 -1.046 0.000 2.506 278 G HA2 0.648 4.609 3.960 0.000 0.000 0.292 278 G HA3 0.648 4.609 3.960 0.000 0.000 0.292 278 G C -2.019 172.186 174.900 -1.158 0.000 1.425 278 G CA 0.052 44.465 45.100 -1.146 0.000 0.788 278 G HN 1.523 nan 8.290 nan 0.000 0.490 279 V N 0.189 119.795 119.914 -0.512 0.000 2.577 279 V HA 0.715 4.835 4.120 0.000 0.000 0.303 279 V C -0.323 175.781 176.094 0.017 0.000 1.042 279 V CA -0.627 61.551 62.300 -0.204 0.000 0.872 279 V CB 1.750 33.501 31.823 -0.121 0.000 0.998 279 V HN 0.842 nan 8.190 nan 0.000 0.423 280 T N 3.301 117.921 114.554 0.110 0.000 2.807 280 T HA 0.845 5.195 4.350 0.000 0.000 0.279 280 T C 0.193 174.921 174.700 0.046 0.000 0.993 280 T CA -0.270 61.891 62.100 0.100 0.000 0.970 280 T CB 1.762 70.684 68.868 0.091 0.000 0.950 280 T HN 1.136 nan 8.240 nan 0.000 0.441 281 G N 1.267 110.105 108.800 0.064 0.000 2.649 281 G HA2 0.553 4.513 3.960 0.000 0.000 0.290 281 G HA3 0.553 4.513 3.960 0.000 0.000 0.290 281 G C -1.163 173.833 174.900 0.160 0.000 1.426 281 G CA -1.070 44.089 45.100 0.099 0.000 0.794 281 G HN 0.714 nan 8.290 nan 0.000 0.483 282 R N 0.154 120.784 120.500 0.217 0.000 2.494 282 R HA 0.185 4.526 4.340 0.000 0.000 0.291 282 R C 1.729 178.078 176.300 0.081 0.000 0.953 282 R CA 0.776 56.977 56.100 0.168 0.000 1.098 282 R CB 0.477 30.690 30.300 -0.145 0.000 0.911 282 R HN 0.682 nan 8.270 nan 0.000 0.407 283 A N 4.696 127.576 122.820 0.100 0.000 1.917 283 A HA -0.249 4.072 4.320 0.000 0.000 0.219 283 A C 1.716 179.313 177.584 0.022 0.000 1.182 283 A CA 1.946 54.019 52.037 0.060 0.000 0.633 283 A CB -0.331 18.708 19.000 0.065 0.000 0.819 283 A HN 0.893 nan 8.150 nan 0.000 0.448 284 E N -0.510 119.687 120.200 -0.005 0.000 2.106 284 E HA -0.075 4.275 4.350 0.000 0.000 0.192 284 E C 1.973 178.560 176.600 -0.021 0.000 0.984 284 E CA 1.122 57.511 56.400 -0.020 0.000 0.806 284 E CB -0.398 29.277 29.700 -0.043 0.000 0.750 284 E HN 0.373 nan 8.360 nan 0.000 0.458 285 V N 0.649 120.546 119.914 -0.028 0.000 2.270 285 V HA -0.265 3.855 4.120 0.000 0.000 0.245 285 V C 2.170 178.261 176.094 -0.005 0.000 1.043 285 V CA 1.517 63.804 62.300 -0.022 0.000 1.014 285 V CB -0.416 31.391 31.823 -0.027 0.000 0.645 285 V HN 0.322 nan 8.190 nan 0.000 0.447 286 M N -0.255 119.351 119.600 0.009 0.000 2.108 286 M HA -0.191 4.289 4.480 0.000 0.000 0.261 286 M C 1.822 178.130 176.300 0.013 0.000 1.066 286 M CA 1.650 56.959 55.300 0.016 0.000 1.107 286 M CB -1.297 31.322 32.600 0.032 0.000 1.356 286 M HN 0.330 nan 8.290 nan 0.000 0.406 287 D N 0.300 120.707 120.400 0.012 0.000 2.378 287 D HA 0.068 4.708 4.640 0.000 0.000 0.227 287 D C 1.804 178.105 176.300 0.002 0.000 1.012 287 D CA 0.610 54.616 54.000 0.009 0.000 0.905 287 D CB 0.031 40.837 40.800 0.009 0.000 0.895 287 D HN 0.294 nan 8.370 nan 0.000 0.532 288 A N 0.133 122.951 122.820 -0.003 0.000 2.019 288 A HA -0.089 4.231 4.320 0.000 0.000 0.219 288 A C 1.323 178.902 177.584 -0.007 0.000 1.164 288 A CA 0.549 52.581 52.037 -0.008 0.000 0.644 288 A CB -0.076 18.917 19.000 -0.012 0.000 0.805 288 A HN 0.088 nan 8.150 nan 0.000 0.449 289 V N 0.572 120.483 119.914 -0.005 0.000 2.530 289 V HA 0.452 4.572 4.120 0.000 0.000 0.282 289 V C 0.866 176.959 176.094 -0.002 0.000 1.048 289 V CA -0.478 61.819 62.300 -0.005 0.000 0.997 289 V CB 0.575 32.395 31.823 -0.005 0.000 0.987 289 V HN 0.519 nan 8.190 nan 0.000 0.477 290 A N 8.123 130.940 122.820 -0.004 0.000 2.386 290 A HA 0.545 4.866 4.320 0.000 0.000 0.248 290 A C -1.895 175.689 177.584 -0.001 0.000 1.082 290 A CA -1.190 50.845 52.037 -0.003 0.000 0.789 290 A CB -0.328 18.669 19.000 -0.006 0.000 1.025 290 A HN 0.737 nan 8.150 nan 0.000 0.490 291 P HA 0.159 nan 4.420 nan 0.000 0.262 291 P C 0.854 178.154 177.300 -0.001 0.000 1.182 291 P CA 1.532 64.633 63.100 0.001 0.000 0.761 291 P CB 0.575 32.272 31.700 -0.004 0.000 0.795 292 G N 2.510 111.312 108.800 0.004 0.000 2.213 292 G HA2 -0.230 3.730 3.960 0.000 0.000 0.236 292 G HA3 -0.230 3.730 3.960 0.000 0.000 0.236 292 G C 1.076 175.979 174.900 0.004 0.000 0.991 292 G CA 0.169 45.270 45.100 0.003 0.000 0.629 292 G HN 0.784 nan 8.290 nan 0.000 0.517 293 G N -0.131 108.671 108.800 0.003 0.000 2.744 293 G HA2 0.456 4.417 3.960 0.000 0.000 0.211 293 G HA3 0.456 4.417 3.960 0.000 0.000 0.211 293 G C 0.571 175.473 174.900 0.004 0.000 1.143 293 G CA 0.742 45.842 45.100 -0.001 0.000 0.788 293 G HN 0.611 nan 8.290 nan 0.000 0.534 294 L N -0.703 120.530 121.223 0.017 0.000 2.381 294 L HA 0.787 5.127 4.340 0.000 0.000 0.268 294 L C 0.426 177.325 176.870 0.049 0.000 0.997 294 L CA -0.517 54.339 54.840 0.028 0.000 0.818 294 L CB 2.338 44.417 42.059 0.033 0.000 1.310 294 L HN 0.186 nan 8.230 nan 0.000 0.416 295 G N 0.611 109.444 108.800 0.056 0.000 2.435 295 G HA2 0.590 4.550 3.960 0.000 0.000 0.228 295 G HA3 0.590 4.550 3.960 0.000 0.000 0.228 295 G C -0.853 174.098 174.900 0.085 0.000 1.198 295 G CA 0.091 45.241 45.100 0.083 0.000 0.948 295 G HN 1.051 nan 8.290 nan 0.000 0.487 296 G N -2.011 106.841 108.800 0.086 0.000 2.542 296 G HA2 0.479 4.439 3.960 0.000 0.000 0.391 296 G HA3 0.479 4.439 3.960 0.000 0.000 0.391 296 G C 0.457 175.420 174.900 0.106 0.000 1.551 296 G CA 0.634 45.782 45.100 0.078 0.000 0.946 296 G HN 1.264 nan 8.290 nan 0.000 0.662 297 T N 1.512 116.080 114.554 0.023 0.000 2.607 297 T HA -0.203 4.147 4.350 0.000 0.000 0.267 297 T C 1.859 176.697 174.700 0.231 0.000 1.049 297 T CA 2.596 64.710 62.100 0.023 0.000 1.162 297 T CB -0.235 68.484 68.868 -0.248 0.000 0.863 297 T HN 0.546 nan 8.240 nan 0.000 0.424 298 Y N 1.444 121.883 120.300 0.233 0.000 2.546 298 Y HA 0.559 5.109 4.550 0.000 0.000 0.287 298 Y C 1.515 177.574 175.900 0.266 0.000 1.158 298 Y CA -1.201 57.061 58.100 0.271 0.000 1.307 298 Y CB -1.148 37.404 38.460 0.154 0.000 1.036 298 Y HN 0.160 nan 8.280 nan 0.000 0.532 299 A N 0.900 123.942 122.820 0.370 0.000 2.608 299 A HA 0.257 4.577 4.320 0.000 0.000 0.246 299 A C 1.628 179.425 177.584 0.355 0.000 0.998 299 A CA 0.972 53.187 52.037 0.296 0.000 0.796 299 A CB -0.873 18.289 19.000 0.270 0.000 0.895 299 A HN 1.013 nan 8.150 nan 0.000 0.508 300 G N 2.665 111.565 108.800 0.166 0.000 2.371 300 G HA2 -0.302 3.658 3.960 0.000 0.000 0.299 300 G HA3 -0.302 3.658 3.960 0.000 0.000 0.299 300 G C 0.250 175.354 174.900 0.340 0.000 1.014 300 G CA 0.394 45.539 45.100 0.076 0.000 1.097 300 G HN 1.375 nan 8.290 nan 0.000 0.512 301 N N 0.417 119.272 118.700 0.258 0.000 2.357 301 N HA 0.041 4.781 4.740 0.000 0.000 0.257 301 N C -0.358 175.212 175.510 0.099 0.000 1.250 301 N CA -0.422 52.755 53.050 0.213 0.000 0.862 301 N CB 0.865 39.442 38.487 0.149 0.000 1.066 301 N HN 0.071 nan 8.380 nan 0.000 0.468 302 P HA -0.169 nan 4.420 nan 0.000 0.216 302 P C 1.378 178.637 177.300 -0.070 0.000 1.157 302 P CA 1.559 64.546 63.100 -0.188 0.000 0.880 302 P CB 0.189 31.654 31.700 -0.392 0.000 0.791 303 I N -1.380 119.151 120.570 -0.063 0.000 2.315 303 I HA -0.200 3.970 4.170 0.000 0.000 0.248 303 I C 2.265 178.298 176.117 -0.140 0.000 1.117 303 I CA 1.322 62.561 61.300 -0.102 0.000 1.404 303 I CB -0.685 37.268 38.000 -0.079 0.000 1.071 303 I HN -0.089 nan 8.210 nan 0.000 0.419 304 A N -0.227 122.581 122.820 -0.021 0.000 1.968 304 A HA -0.175 4.145 4.320 0.000 0.000 0.217 304 A C 2.431 180.023 177.584 0.012 0.000 1.169 304 A CA 1.288 53.348 52.037 0.038 0.000 0.638 304 A CB -1.023 18.062 19.000 0.141 0.000 0.812 304 A HN 0.503 nan 8.150 nan 0.000 0.446 305 C N -0.828 118.486 119.300 0.023 0.000 2.436 305 C HA -0.092 4.368 4.460 0.000 0.000 0.277 305 C C 2.893 177.882 174.990 -0.002 0.000 1.241 305 C CA 1.336 60.372 59.018 0.030 0.000 1.721 305 C CB -1.198 26.599 27.740 0.094 0.000 2.043 305 C HN 0.674 nan 8.230 nan 0.000 0.472 306 V N 0.654 120.551 119.914 -0.028 0.000 2.594 306 V HA -0.046 4.075 4.120 0.000 0.000 0.253 306 V C 2.356 178.397 176.094 -0.089 0.000 1.069 306 V CA 2.166 64.437 62.300 -0.048 0.000 1.082 306 V CB -1.378 30.411 31.823 -0.057 0.000 0.680 306 V HN 0.427 nan 8.190 nan 0.000 0.469 307 A N 0.848 123.578 122.820 -0.151 0.000 1.873 307 A HA 0.125 4.445 4.320 0.000 0.000 0.215 307 A C 2.534 180.093 177.584 -0.042 0.000 1.186 307 A CA 2.245 54.179 52.037 -0.171 0.000 0.616 307 A CB -1.136 17.654 19.000 -0.351 0.000 0.823 307 A HN 0.976 nan 8.150 nan 0.000 0.442 308 A N -0.206 122.610 122.820 -0.007 0.000 1.902 308 A HA -0.046 4.274 4.320 0.000 0.000 0.217 308 A C 2.167 179.739 177.584 -0.019 0.000 1.181 308 A CA 1.487 53.529 52.037 0.009 0.000 0.623 308 A CB -0.635 18.378 19.000 0.021 0.000 0.818 308 A HN 0.473 nan 8.150 nan 0.000 0.443 309 L N -1.029 120.180 121.223 -0.023 0.000 2.042 309 L HA -0.209 4.131 4.340 0.000 0.000 0.210 309 L C 2.678 179.532 176.870 -0.025 0.000 1.076 309 L CA 1.779 56.604 54.840 -0.024 0.000 0.749 309 L CB -0.444 41.608 42.059 -0.013 0.000 0.893 309 L HN 0.384 nan 8.230 nan 0.000 0.432 310 E N -0.095 120.086 120.200 -0.032 0.000 2.106 310 E HA -0.143 4.207 4.350 0.000 0.000 0.192 310 E C 2.136 178.707 176.600 -0.048 0.000 0.984 310 E CA 0.885 57.259 56.400 -0.042 0.000 0.806 310 E CB -0.112 29.558 29.700 -0.052 0.000 0.750 310 E HN 0.167 nan 8.360 nan 0.000 0.458 311 V N 0.560 120.463 119.914 -0.019 0.000 2.343 311 V HA -0.263 3.857 4.120 0.000 0.000 0.247 311 V C 2.362 178.525 176.094 0.116 0.000 1.051 311 V CA 1.687 64.008 62.300 0.035 0.000 1.036 311 V CB -0.445 31.426 31.823 0.080 0.000 0.654 311 V HN 0.308 nan 8.190 nan 0.000 0.451 312 L N -0.682 120.561 121.223 0.033 0.000 2.083 312 L HA -0.192 4.149 4.340 0.000 0.000 0.209 312 L C 2.561 179.459 176.870 0.048 0.000 1.083 312 L CA 1.633 56.479 54.840 0.010 0.000 0.752 312 L CB -0.599 41.419 42.059 -0.068 0.000 0.899 312 L HN 0.291 nan 8.230 nan 0.000 0.433 313 K N -0.416 119.991 120.400 0.012 0.000 2.057 313 K HA -0.113 4.207 4.320 0.000 0.000 0.206 313 K C 2.068 178.666 176.600 -0.004 0.000 1.050 313 K CA 1.033 57.320 56.287 0.001 0.000 0.935 313 K CB -0.209 32.282 32.500 -0.016 0.000 0.715 313 K HN 0.081 nan 8.250 nan 0.000 0.439 314 V N 0.962 120.847 119.914 -0.048 0.000 2.343 314 V HA -0.235 3.885 4.120 0.000 0.000 0.247 314 V C 1.937 177.973 176.094 -0.097 0.000 1.051 314 V CA 1.680 63.895 62.300 -0.142 0.000 1.036 314 V CB -0.506 31.083 31.823 -0.390 0.000 0.654 314 V HN 0.173 nan 8.190 nan 0.000 0.451 315 F N 0.591 120.474 119.950 -0.111 0.000 2.126 315 F HA -0.213 4.314 4.527 0.000 0.000 0.299 315 F C 2.466 178.227 175.800 -0.066 0.000 1.096 315 F CA 2.205 60.152 58.000 -0.089 0.000 1.255 315 F CB -0.229 38.709 39.000 -0.104 0.000 0.997 315 F HN 0.212 nan 8.300 nan 0.000 0.479 316 E N 0.197 120.470 120.200 0.122 0.000 2.016 316 E HA -0.201 4.149 4.350 0.000 0.000 0.190 316 E C 2.076 178.688 176.600 0.020 0.000 0.985 316 E CA 1.574 58.008 56.400 0.056 0.000 0.802 316 E CB -0.385 29.335 29.700 0.033 0.000 0.762 316 E HN 0.419 nan 8.360 nan 0.000 0.448 317 Q N -0.184 119.620 119.800 0.006 0.000 2.124 317 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 317 Q C 1.296 177.290 176.000 -0.011 0.000 0.977 317 Q CA 1.603 57.405 55.803 -0.003 0.000 0.850 317 Q CB 0.000 28.736 28.738 -0.003 0.000 0.901 317 Q HN 0.411 nan 8.270 nan 0.000 0.429 318 E N 0.131 120.310 120.200 -0.034 0.000 2.465 318 E HA 0.074 4.424 4.350 0.000 0.000 0.195 318 E C -0.557 176.008 176.600 -0.058 0.000 1.028 318 E CA -0.331 56.043 56.400 -0.043 0.000 0.899 318 E CB -0.009 29.661 29.700 -0.050 0.000 1.032 318 E HN 0.307 nan 8.360 nan 0.000 0.468 319 N N 1.462 120.139 118.700 -0.038 0.000 2.699 319 N HA -0.209 4.531 4.740 0.000 0.000 0.256 319 N C 0.607 176.087 175.510 -0.051 0.000 0.993 319 N CA -0.350 52.688 53.050 -0.020 0.000 0.759 319 N CB -0.516 37.964 38.487 -0.011 0.000 0.906 319 N HN 0.285 nan 8.380 nan 0.000 0.541 320 L N -0.182 120.962 121.223 -0.132 0.000 2.362 320 L HA -0.147 4.193 4.340 0.000 0.000 0.219 320 L C 2.207 179.060 176.870 -0.028 0.000 1.134 320 L CA 0.700 55.396 54.840 -0.239 0.000 0.807 320 L CB -0.215 41.349 42.059 -0.824 0.000 0.927 320 L HN 0.470 nan 8.230 nan 0.000 0.447 321 L N -0.687 120.611 121.223 0.124 0.000 2.072 321 L HA -0.201 4.139 4.340 0.000 0.000 0.205 321 L C 2.680 179.575 176.870 0.041 0.000 1.079 321 L CA 0.986 55.902 54.840 0.128 0.000 0.752 321 L CB -0.375 41.749 42.059 0.108 0.000 0.906 321 L HN 0.264 nan 8.230 nan 0.000 0.436 322 Q N 0.837 120.650 119.800 0.021 0.000 2.050 322 Q HA -0.200 4.140 4.340 0.000 0.000 0.202 322 Q C 2.086 178.081 176.000 -0.009 0.000 0.980 322 Q CA 1.742 57.547 55.803 0.004 0.000 0.840 322 Q CB -0.027 28.711 28.738 0.000 0.000 0.898 322 Q HN 0.256 nan 8.270 nan 0.000 0.424 323 K N -0.325 120.062 120.400 -0.023 0.000 2.103 323 K HA -0.128 4.192 4.320 0.000 0.000 0.207 323 K C 2.034 178.613 176.600 -0.035 0.000 1.048 323 K CA 1.061 57.326 56.287 -0.037 0.000 0.930 323 K CB -0.308 32.155 32.500 -0.063 0.000 0.716 323 K HN 0.302 nan 8.250 nan 0.000 0.444 324 A N 2.304 125.109 122.820 -0.026 0.000 1.865 324 A HA -0.235 4.085 4.320 0.000 0.000 0.217 324 A C 1.853 179.424 177.584 -0.020 0.000 1.191 324 A CA 1.812 53.836 52.037 -0.021 0.000 0.623 324 A CB -0.569 18.439 19.000 0.013 0.000 0.826 324 A HN 0.273 nan 8.150 nan 0.000 0.444 325 N N 0.420 119.114 118.700 -0.011 0.000 2.120 325 N HA -0.141 4.599 4.740 0.000 0.000 0.188 325 N C 1.127 176.631 175.510 -0.010 0.000 1.024 325 N CA 1.653 54.697 53.050 -0.009 0.000 0.852 325 N CB -0.487 37.997 38.487 -0.004 0.000 1.003 325 N HN 0.474 nan 8.380 nan 0.000 0.424 326 D N 0.976 121.369 120.400 -0.012 0.000 2.117 326 D HA -0.100 4.540 4.640 0.000 0.000 0.198 326 D C 2.110 178.402 176.300 -0.014 0.000 0.982 326 D CA 0.322 54.316 54.000 -0.010 0.000 0.828 326 D CB -0.403 40.391 40.800 -0.011 0.000 0.967 326 D HN 0.133 nan 8.370 nan 0.000 0.464 327 L N 1.099 122.307 121.223 -0.025 0.000 2.017 327 L HA -0.010 4.330 4.340 0.000 0.000 0.208 327 L C 2.191 179.044 176.870 -0.029 0.000 1.073 327 L CA 2.168 56.987 54.840 -0.036 0.000 0.745 327 L CB -0.980 41.042 42.059 -0.063 0.000 0.894 327 L HN 0.060 nan 8.230 nan 0.000 0.432 328 G N -1.366 107.419 108.800 -0.025 0.000 2.446 328 G HA2 -0.370 3.590 3.960 0.000 0.000 0.217 328 G HA3 -0.370 3.590 3.960 0.000 0.000 0.217 328 G C 1.519 176.419 174.900 -0.000 0.000 1.168 328 G CA 0.933 46.025 45.100 -0.013 0.000 0.771 328 G HN 0.462 nan 8.290 nan 0.000 0.551 329 Q N 0.517 120.317 119.800 0.000 0.000 2.079 329 Q HA 0.027 4.367 4.340 0.000 0.000 0.200 329 Q C 2.531 178.537 176.000 0.010 0.000 0.974 329 Q CA 1.531 57.338 55.803 0.007 0.000 0.840 329 Q CB -0.227 28.514 28.738 0.005 0.000 0.898 329 Q HN 0.506 nan 8.270 nan 0.000 0.430 330 K N -0.360 120.044 120.400 0.008 0.000 2.057 330 K HA -0.107 4.213 4.320 0.000 0.000 0.207 330 K C 2.115 178.730 176.600 0.025 0.000 1.049 330 K CA 1.300 57.596 56.287 0.015 0.000 0.931 330 K CB -0.225 32.284 32.500 0.015 0.000 0.714 330 K HN 0.215 nan 8.250 nan 0.000 0.440 331 L N 1.156 122.392 121.223 0.022 0.000 1.994 331 L HA -0.232 4.108 4.340 0.000 0.000 0.208 331 L C 2.387 179.279 176.870 0.036 0.000 1.071 331 L CA 1.545 56.407 54.840 0.037 0.000 0.745 331 L CB -0.422 41.650 42.059 0.021 0.000 0.892 331 L HN 0.145 nan 8.230 nan 0.000 0.431 332 K N -0.185 120.231 120.400 0.027 0.000 2.063 332 K HA -0.187 4.133 4.320 0.000 0.000 0.208 332 K C 1.785 178.397 176.600 0.019 0.000 1.048 332 K CA 1.617 57.919 56.287 0.024 0.000 0.928 332 K CB -0.207 32.307 32.500 0.024 0.000 0.713 332 K HN 0.298 nan 8.250 nan 0.000 0.442 333 D N -0.003 120.408 120.400 0.018 0.000 2.104 333 D HA -0.126 4.514 4.640 0.000 0.000 0.194 333 D C 1.983 178.291 176.300 0.014 0.000 0.994 333 D CA 1.492 55.501 54.000 0.015 0.000 0.830 333 D CB -0.463 40.346 40.800 0.015 0.000 0.959 333 D HN 0.372 nan 8.370 nan 0.000 0.452 334 G N 0.544 109.357 108.800 0.020 0.000 2.408 334 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 334 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 334 G C 1.824 176.727 174.900 0.005 0.000 1.150 334 G CA 0.203 45.315 45.100 0.020 0.000 0.776 334 G HN 0.236 nan 8.290 nan 0.000 0.542 335 L N -0.186 121.039 121.223 0.004 0.000 2.109 335 L HA 0.123 4.463 4.340 0.000 0.000 0.207 335 L C 2.817 179.659 176.870 -0.046 0.000 1.086 335 L CA 0.259 55.082 54.840 -0.028 0.000 0.760 335 L CB -0.293 41.761 42.059 -0.008 0.000 0.910 335 L HN 0.152 nan 8.230 nan 0.000 0.437 336 L N -0.352 120.861 121.223 -0.017 0.000 2.046 336 L HA -0.205 4.135 4.340 0.000 0.000 0.208 336 L C 2.912 179.772 176.870 -0.016 0.000 1.077 336 L CA 1.142 55.975 54.840 -0.012 0.000 0.747 336 L CB -0.706 41.355 42.059 0.004 0.000 0.896 336 L HN 0.260 nan 8.230 nan 0.000 0.432 337 A N 0.593 123.406 122.820 -0.011 0.000 1.892 337 A HA -0.231 4.090 4.320 0.000 0.000 0.218 337 A C 2.155 179.732 177.584 -0.012 0.000 1.188 337 A CA 1.840 53.873 52.037 -0.006 0.000 0.631 337 A CB -0.774 18.227 19.000 0.002 0.000 0.822 337 A HN 0.397 nan 8.150 nan 0.000 0.447 338 I N -0.242 120.308 120.570 -0.035 0.000 2.361 338 I HA -0.249 3.921 4.170 0.000 0.000 0.251 338 I C 2.810 178.891 176.117 -0.059 0.000 1.133 338 I CA 0.885 62.153 61.300 -0.052 0.000 1.413 338 I CB -0.347 37.550 38.000 -0.171 0.000 1.073 338 I HN 0.358 nan 8.210 nan 0.000 0.424 339 A N 0.621 123.388 122.820 -0.088 0.000 2.070 339 A HA -0.190 4.131 4.320 0.000 0.000 0.220 339 A C 2.151 179.728 177.584 -0.013 0.000 1.159 339 A CA 1.409 53.408 52.037 -0.064 0.000 0.656 339 A CB -0.466 18.508 19.000 -0.044 0.000 0.800 339 A HN 0.470 nan 8.150 nan 0.000 0.453 340 E N -0.608 119.585 120.200 -0.012 0.000 2.152 340 E HA -0.138 4.212 4.350 0.000 0.000 0.192 340 E C 1.938 178.511 176.600 -0.046 0.000 0.983 340 E CA 1.185 57.575 56.400 -0.016 0.000 0.818 340 E CB -0.050 29.643 29.700 -0.012 0.000 0.758 340 E HN 0.659 nan 8.360 nan 0.000 0.467 341 K N 0.235 120.595 120.400 -0.067 0.000 2.361 341 K HA -0.013 4.307 4.320 0.000 0.000 0.196 341 K C -0.047 176.254 176.600 -0.500 0.000 1.039 341 K CA 0.436 56.584 56.287 -0.232 0.000 1.001 341 K CB 0.464 32.837 32.500 -0.212 0.000 0.795 341 K HN 0.099 nan 8.250 nan 0.000 0.495 342 H N 0.299 119.349 119.070 -0.032 0.000 2.887 342 H HA 0.174 4.730 4.556 0.000 0.000 0.300 342 H C -2.368 172.962 175.328 0.004 0.000 1.038 342 H CA -1.954 54.094 56.048 0.001 0.000 1.352 342 H CB 1.939 31.686 29.762 -0.025 0.000 1.473 342 H HN 0.022 nan 8.280 nan 0.000 0.503 343 P HA -0.087 nan 4.420 nan 0.000 0.231 343 P C 0.995 178.393 177.300 0.164 0.000 1.158 343 P CA 0.831 63.994 63.100 0.106 0.000 0.763 343 P CB 0.496 32.243 31.700 0.078 0.000 0.805 344 E N -0.426 119.894 120.200 0.200 0.000 2.204 344 E HA -0.034 4.316 4.350 0.000 0.000 0.194 344 E C 0.677 177.393 176.600 0.194 0.000 0.989 344 E CA 0.436 56.974 56.400 0.230 0.000 0.824 344 E CB -0.566 29.297 29.700 0.271 0.000 0.756 344 E HN 0.313 nan 8.360 nan 0.000 0.477 345 I N 1.363 122.007 120.570 0.124 0.000 2.357 345 I HA 0.037 4.207 4.170 0.000 0.000 0.300 345 I C 1.347 177.533 176.117 0.114 0.000 1.159 345 I CA -0.139 61.185 61.300 0.040 0.000 1.339 345 I CB 0.668 38.603 38.000 -0.109 0.000 1.458 345 I HN 0.094 nan 8.210 nan 0.000 0.577 346 G N 3.979 112.891 108.800 0.187 0.000 2.712 346 G HA2 -0.063 3.898 3.960 0.000 0.000 0.212 346 G HA3 -0.063 3.898 3.960 0.000 0.000 0.212 346 G C 0.106 175.179 174.900 0.289 0.000 1.142 346 G CA 0.315 45.672 45.100 0.428 0.000 0.789 346 G HN 0.577 nan 8.290 nan 0.000 0.535 347 D N -1.355 119.118 120.400 0.122 0.000 2.769 347 D HA 0.374 5.014 4.640 0.000 0.000 0.219 347 D C -1.370 174.957 176.300 0.046 0.000 1.245 347 D CA -0.380 53.677 54.000 0.095 0.000 0.801 347 D CB 1.984 42.848 40.800 0.106 0.000 1.598 347 D HN -0.130 nan 8.370 nan 0.000 0.485 348 V N 4.131 124.076 119.914 0.052 0.000 2.443 348 V HA 0.725 4.845 4.120 0.000 0.000 0.293 348 V C -0.063 176.064 176.094 0.056 0.000 1.021 348 V CA -0.551 61.772 62.300 0.038 0.000 0.848 348 V CB 1.400 33.239 31.823 0.026 0.000 0.998 348 V HN 0.656 nan 8.190 nan 0.000 0.424 349 R N 3.042 123.582 120.500 0.066 0.000 2.795 349 R HA 0.975 5.315 4.340 0.000 0.000 0.268 349 R C -0.326 176.026 176.300 0.086 0.000 1.041 349 R CA -0.738 55.410 56.100 0.080 0.000 0.927 349 R CB 2.303 32.666 30.300 0.106 0.000 1.235 349 R HN 1.161 nan 8.270 nan 0.000 0.463 350 G N 0.525 109.366 108.800 0.068 0.000 2.306 350 G HA2 0.193 4.153 3.960 0.000 0.000 0.340 350 G HA3 0.193 4.153 3.960 0.000 0.000 0.340 350 G C -1.554 173.348 174.900 0.004 0.000 1.630 350 G CA -1.070 44.052 45.100 0.036 0.000 0.937 350 G HN 0.380 nan 8.290 nan 0.000 0.693 351 L N 2.197 123.399 121.223 -0.035 0.000 2.289 351 L HA 0.618 4.958 4.340 0.000 0.000 0.285 351 L C 1.586 178.427 176.870 -0.049 0.000 1.049 351 L CA 0.617 55.438 54.840 -0.032 0.000 0.804 351 L CB 1.072 43.109 42.059 -0.037 0.000 1.195 351 L HN 1.797 nan 8.230 nan 0.000 0.428 352 G N 2.968 111.750 108.800 -0.030 0.000 2.611 352 G HA2 -0.377 3.583 3.960 0.000 0.000 0.301 352 G HA3 -0.377 3.583 3.960 0.000 0.000 0.301 352 G C 0.606 175.485 174.900 -0.035 0.000 1.233 352 G CA 0.392 45.473 45.100 -0.031 0.000 0.993 352 G HN 0.913 nan 8.290 nan 0.000 0.553 353 A N -0.609 122.183 122.820 -0.046 0.000 2.379 353 A HA 0.652 4.972 4.320 0.000 0.000 0.236 353 A C 1.268 178.824 177.584 -0.048 0.000 1.272 353 A CA 1.108 53.117 52.037 -0.046 0.000 0.886 353 A CB -0.095 18.873 19.000 -0.053 0.000 0.962 353 A HN 0.803 nan 8.150 nan 0.000 0.504 354 M N 2.081 121.621 119.600 -0.100 0.000 3.117 354 M HA 0.308 4.789 4.480 0.000 0.000 0.292 354 M C -1.382 174.898 176.300 -0.034 0.000 1.357 354 M CA -0.109 55.052 55.300 -0.232 0.000 1.463 354 M CB -0.275 32.020 32.600 -0.509 0.000 1.105 354 M HN 0.075 nan 8.290 nan 0.000 0.553 355 I N 2.324 123.028 120.570 0.224 0.000 2.437 355 I HA 0.771 4.942 4.170 0.000 0.000 0.298 355 I C 0.060 176.369 176.117 0.321 0.000 0.984 355 I CA -0.644 60.802 61.300 0.243 0.000 1.214 355 I CB 1.179 39.239 38.000 0.101 0.000 1.365 355 I HN 0.587 nan 8.210 nan 0.000 0.469 356 A N 6.616 129.554 122.820 0.196 0.000 2.609 356 A HA 0.894 5.214 4.320 0.000 0.000 0.291 356 A C -1.001 176.577 177.584 -0.010 0.000 1.096 356 A CA -0.562 51.473 52.037 -0.003 0.000 0.684 356 A CB 2.239 21.142 19.000 -0.162 0.000 1.282 356 A HN 0.699 nan 8.150 nan 0.000 0.412 357 I N -1.910 118.626 120.570 -0.057 0.000 2.730 357 I HA 0.838 5.008 4.170 0.000 0.000 0.298 357 I C -0.711 175.347 176.117 -0.098 0.000 1.089 357 I CA -0.537 60.737 61.300 -0.044 0.000 1.041 357 I CB 2.231 40.221 38.000 -0.017 0.000 1.235 357 I HN 0.765 nan 8.210 nan 0.000 0.423 358 E N 5.705 125.822 120.200 -0.139 0.000 2.199 358 E HA 0.552 4.902 4.350 0.000 0.000 0.265 358 E C -1.689 174.640 176.600 -0.452 0.000 0.882 358 E CA -0.813 55.413 56.400 -0.291 0.000 0.759 358 E CB 1.990 31.505 29.700 -0.308 0.000 1.148 358 E HN 0.693 nan 8.360 nan 0.000 0.412 359 L N 5.143 126.136 121.223 -0.382 0.000 2.289 359 L HA 0.474 4.814 4.340 0.000 0.000 0.285 359 L C -0.632 176.010 176.870 -0.379 0.000 1.049 359 L CA -0.555 54.132 54.840 -0.256 0.000 0.804 359 L CB 0.528 42.573 42.059 -0.023 0.000 1.195 359 L HN 0.545 nan 8.230 nan 0.000 0.428 360 F N 0.474 120.509 119.950 0.142 0.000 2.532 360 F HA 0.274 4.801 4.527 0.000 0.000 0.321 360 F C 0.498 176.372 175.800 0.123 0.000 1.089 360 F CA -0.880 57.205 58.000 0.141 0.000 0.926 360 F CB 1.931 41.041 39.000 0.184 0.000 1.168 360 F HN 0.459 nan 8.300 nan 0.000 0.459 361 E N 2.115 122.500 120.200 0.308 0.000 2.238 361 E HA 0.037 4.387 4.350 0.000 0.000 0.264 361 E C -1.015 175.687 176.600 0.170 0.000 1.136 361 E CA 0.126 56.639 56.400 0.188 0.000 0.929 361 E CB -0.134 29.648 29.700 0.138 0.000 1.010 361 E HN 0.605 nan 8.360 nan 0.000 0.440 362 D N 3.737 124.230 120.400 0.155 0.000 2.746 362 D HA -0.187 4.453 4.640 0.000 0.000 0.241 362 D C 0.825 177.201 176.300 0.126 0.000 1.140 362 D CA 1.173 55.245 54.000 0.120 0.000 0.707 362 D CB -1.205 39.641 40.800 0.076 0.000 1.034 362 D HN 0.864 nan 8.370 nan 0.000 0.423 363 G N 0.794 109.713 108.800 0.198 0.000 2.249 363 G HA2 -0.410 3.550 3.960 0.000 0.000 0.273 363 G HA3 -0.410 3.550 3.960 0.000 0.000 0.273 363 G C 0.288 175.255 174.900 0.111 0.000 0.995 363 G CA 0.621 45.846 45.100 0.210 0.000 0.671 363 G HN 0.647 nan 8.290 nan 0.000 0.539 364 D N 0.027 120.473 120.400 0.076 0.000 2.367 364 D HA 0.233 4.874 4.640 0.000 0.000 0.255 364 D C 1.540 177.754 176.300 -0.144 0.000 1.300 364 D CA -0.278 53.696 54.000 -0.043 0.000 0.959 364 D CB -0.575 40.225 40.800 -0.001 0.000 1.064 364 D HN 0.547 nan 8.370 nan 0.000 0.509 365 H N 2.289 120.999 119.070 -0.599 0.000 2.520 365 H HA -0.136 4.420 4.556 0.000 0.000 0.295 365 H C 0.889 175.875 175.328 -0.571 0.000 1.096 365 H CA 0.464 55.771 56.048 -1.236 0.000 1.249 365 H CB 0.444 29.688 29.762 -0.863 0.000 1.365 365 H HN 0.409 nan 8.280 nan 0.000 0.556 366 N N 0.779 119.400 118.700 -0.132 0.000 2.412 366 N HA -0.019 4.722 4.740 0.000 0.000 0.184 366 N C 0.002 175.523 175.510 0.018 0.000 1.101 366 N CA 0.578 53.609 53.050 -0.032 0.000 0.881 366 N CB 0.433 38.899 38.487 -0.035 0.000 0.969 366 N HN 0.339 nan 8.380 nan 0.000 0.459 367 K N 1.509 121.957 120.400 0.081 0.000 2.602 367 K HA 0.305 4.625 4.320 0.000 0.000 0.201 367 K C -2.678 174.095 176.600 0.289 0.000 1.070 367 K CA -1.661 54.709 56.287 0.139 0.000 1.026 367 K CB 1.375 33.941 32.500 0.110 0.000 1.534 367 K HN -0.125 nan 8.250 nan 0.000 0.560 368 P HA -0.135 nan 4.420 nan 0.000 0.256 368 P C -0.552 176.867 177.300 0.198 0.000 1.173 368 P CA 0.314 63.609 63.100 0.325 0.000 0.768 368 P CB 0.343 32.183 31.700 0.234 0.000 0.758 369 D N 3.681 124.173 120.400 0.153 0.000 2.563 369 D HA 0.196 4.837 4.640 0.000 0.000 0.222 369 D C 1.236 177.577 176.300 0.068 0.000 1.145 369 D CA -0.164 53.897 54.000 0.102 0.000 1.001 369 D CB 0.054 40.912 40.800 0.096 0.000 1.049 369 D HN 0.220 nan 8.370 nan 0.000 0.515 370 A N 3.451 126.328 122.820 0.095 0.000 1.969 370 A HA -0.145 4.175 4.320 0.000 0.000 0.218 370 A C 2.080 179.680 177.584 0.026 0.000 1.169 370 A CA 0.983 53.077 52.037 0.094 0.000 0.635 370 A CB -0.040 19.059 19.000 0.166 0.000 0.810 370 A HN 0.381 nan 8.150 nan 0.000 0.445 371 K N -0.906 119.504 120.400 0.016 0.000 2.057 371 K HA -0.089 4.231 4.320 0.000 0.000 0.206 371 K C 1.883 178.461 176.600 -0.037 0.000 1.050 371 K CA 1.313 57.591 56.287 -0.016 0.000 0.935 371 K CB -0.335 32.160 32.500 -0.008 0.000 0.715 371 K HN 0.408 nan 8.250 nan 0.000 0.439 372 L N 1.407 122.614 121.223 -0.028 0.000 2.093 372 L HA -0.118 4.222 4.340 0.000 0.000 0.208 372 L C 1.970 178.769 176.870 -0.119 0.000 1.085 372 L CA 1.865 56.663 54.840 -0.070 0.000 0.755 372 L CB -0.699 41.341 42.059 -0.031 0.000 0.904 372 L HN 0.077 nan 8.230 nan 0.000 0.435 373 T N 0.016 114.526 114.554 -0.074 0.000 2.652 373 T HA -0.185 4.165 4.350 0.000 0.000 0.267 373 T C 1.922 176.564 174.700 -0.097 0.000 1.039 373 T CA 1.541 63.592 62.100 -0.082 0.000 1.153 373 T CB -0.612 68.235 68.868 -0.036 0.000 0.863 373 T HN 0.521 nan 8.240 nan 0.000 0.428 374 A N 1.211 123.984 122.820 -0.079 0.000 1.902 374 A HA -0.155 4.165 4.320 0.000 0.000 0.217 374 A C 2.219 179.743 177.584 -0.101 0.000 1.181 374 A CA 1.967 53.950 52.037 -0.089 0.000 0.623 374 A CB -0.657 18.291 19.000 -0.086 0.000 0.818 374 A HN 0.624 nan 8.150 nan 0.000 0.443 375 E N -0.315 119.819 120.200 -0.110 0.000 2.077 375 E HA -0.177 4.173 4.350 0.000 0.000 0.193 375 E C 1.833 178.338 176.600 -0.159 0.000 0.989 375 E CA 1.283 57.610 56.400 -0.121 0.000 0.800 375 E CB -0.136 29.490 29.700 -0.124 0.000 0.746 375 E HN 0.518 nan 8.360 nan 0.000 0.452 376 I N 0.891 121.325 120.570 -0.227 0.000 2.226 376 I HA -0.224 3.946 4.170 0.000 0.000 0.245 376 I C 2.484 178.508 176.117 -0.155 0.000 1.100 376 I CA 0.812 61.942 61.300 -0.284 0.000 1.374 376 I CB -1.062 36.683 38.000 -0.425 0.000 1.057 376 I HN 0.111 nan 8.210 nan 0.000 0.413 377 V N 1.420 121.273 119.914 -0.103 0.000 2.295 377 V HA -0.265 3.855 4.120 0.000 0.000 0.246 377 V C 2.844 178.940 176.094 0.004 0.000 1.049 377 V CA 1.914 64.197 62.300 -0.029 0.000 1.024 377 V CB -1.096 30.705 31.823 -0.037 0.000 0.648 377 V HN 0.463 nan 8.190 nan 0.000 0.447 378 A N -0.292 122.507 122.820 -0.034 0.000 1.902 378 A HA -0.216 4.104 4.320 0.000 0.000 0.217 378 A C 2.379 179.952 177.584 -0.019 0.000 1.181 378 A CA 1.789 53.817 52.037 -0.016 0.000 0.623 378 A CB -0.477 18.498 19.000 -0.041 0.000 0.818 378 A HN 0.504 nan 8.150 nan 0.000 0.443 379 R N -0.664 119.802 120.500 -0.058 0.000 2.075 379 R HA -0.033 4.307 4.340 0.000 0.000 0.232 379 R C 2.517 178.783 176.300 -0.056 0.000 1.126 379 R CA 1.090 57.152 56.100 -0.064 0.000 0.963 379 R CB -0.447 29.792 30.300 -0.102 0.000 0.858 379 R HN 0.510 nan 8.270 nan 0.000 0.435 380 A N 1.407 124.189 122.820 -0.063 0.000 1.908 380 A HA -0.222 4.099 4.320 0.000 0.000 0.218 380 A C 2.144 179.704 177.584 -0.041 0.000 1.181 380 A CA 1.487 53.484 52.037 -0.067 0.000 0.627 380 A CB -0.544 18.414 19.000 -0.070 0.000 0.818 380 A HN 0.246 nan 8.150 nan 0.000 0.445 381 R N -0.401 120.102 120.500 0.005 0.000 2.073 381 R HA -0.186 4.155 4.340 0.000 0.000 0.234 381 R C 1.369 177.708 176.300 0.064 0.000 1.134 381 R CA 1.956 58.084 56.100 0.046 0.000 0.952 381 R CB -0.481 29.888 30.300 0.116 0.000 0.850 381 R HN 0.419 nan 8.270 nan 0.000 0.433 382 D N 0.536 120.953 120.400 0.028 0.000 2.182 382 D HA -0.130 4.511 4.640 0.000 0.000 0.201 382 D C 1.174 177.457 176.300 -0.028 0.000 0.986 382 D CA 1.275 55.280 54.000 0.008 0.000 0.847 382 D CB -0.000 40.795 40.800 -0.008 0.000 0.942 382 D HN 0.286 nan 8.370 nan 0.000 0.467 383 K N -0.642 119.731 120.400 -0.044 0.000 2.458 383 K HA 0.191 4.511 4.320 0.000 0.000 0.194 383 K C 0.955 177.491 176.600 -0.107 0.000 1.024 383 K CA 0.378 56.620 56.287 -0.075 0.000 1.108 383 K CB 0.619 33.072 32.500 -0.078 0.000 0.846 383 K HN 0.135 nan 8.250 nan 0.000 0.518 384 G N 1.556 110.300 108.800 -0.093 0.000 2.141 384 G HA2 -0.240 3.720 3.960 0.000 0.000 0.242 384 G HA3 -0.240 3.720 3.960 0.000 0.000 0.242 384 G C -0.401 174.463 174.900 -0.060 0.000 0.982 384 G CA -0.071 44.941 45.100 -0.145 0.000 0.662 384 G HN 0.232 nan 8.290 nan 0.000 0.527 385 L N 1.587 122.765 121.223 -0.075 0.000 2.313 385 L HA 0.749 5.090 4.340 0.000 0.000 0.283 385 L C -0.125 176.664 176.870 -0.135 0.000 1.013 385 L CA -1.321 53.427 54.840 -0.154 0.000 0.816 385 L CB 1.009 42.900 42.059 -0.280 0.000 1.236 385 L HN 0.047 nan 8.230 nan 0.000 0.419 386 I N 6.855 127.336 120.570 -0.148 0.000 2.301 386 I HA 0.324 4.494 4.170 0.000 0.000 0.292 386 I C -0.115 175.967 176.117 -0.059 0.000 1.046 386 I CA -0.049 61.096 61.300 -0.258 0.000 1.282 386 I CB 0.535 38.358 38.000 -0.295 0.000 1.409 386 I HN 0.593 nan 8.210 nan 0.000 0.484 387 L N 6.629 127.863 121.223 0.018 0.000 2.279 387 L HA 0.672 5.013 4.340 0.000 0.000 0.262 387 L C -0.569 176.391 176.870 0.150 0.000 1.019 387 L CA -0.885 54.017 54.840 0.102 0.000 0.823 387 L CB 2.644 44.741 42.059 0.064 0.000 1.358 387 L HN 0.303 nan 8.230 nan 0.000 0.432 388 L N 0.276 121.530 121.223 0.053 0.000 2.422 388 L HA 0.512 4.853 4.340 0.000 0.000 0.264 388 L C -0.321 176.498 176.870 -0.085 0.000 0.984 388 L CA -0.331 54.504 54.840 -0.008 0.000 0.819 388 L CB 2.441 44.483 42.059 -0.028 0.000 1.330 388 L HN 0.783 nan 8.230 nan 0.000 0.410 389 S N 0.678 116.321 115.700 -0.095 0.000 2.768 389 S HA 0.889 5.359 4.470 0.000 0.000 0.300 389 S C -0.202 174.312 174.600 -0.143 0.000 1.122 389 S CA -0.274 57.854 58.200 -0.121 0.000 0.995 389 S CB 2.157 65.315 63.200 -0.070 0.000 1.195 389 S HN 0.980 nan 8.310 nan 0.000 0.547 390 C N -2.709 116.500 119.300 -0.153 0.000 3.271 390 C HA 0.888 5.348 4.460 0.000 0.000 0.353 390 C C 0.171 175.041 174.990 -0.200 0.000 1.510 390 C CA -0.132 58.787 59.018 -0.164 0.000 1.149 390 C CB -0.034 27.562 27.740 -0.240 0.000 1.713 390 C HN 2.724 nan 8.230 nan 0.000 0.421 391 G N 0.823 109.479 108.800 -0.241 0.000 2.788 391 G HA2 0.188 4.148 3.960 0.000 0.000 0.686 391 G HA3 0.188 4.148 3.960 0.000 0.000 0.686 391 G C -1.625 172.994 174.900 -0.467 0.000 1.147 391 G CA 0.041 44.967 45.100 -0.290 0.000 0.755 391 G HN 0.924 nan 8.290 nan 0.000 0.634 392 P HA -0.142 nan 4.420 nan 0.000 0.219 392 P C 0.748 177.345 177.300 -1.172 0.000 1.146 392 P CA 1.651 64.240 63.100 -0.852 0.000 0.808 392 P CB -0.037 31.115 31.700 -0.914 0.000 0.779 393 Y N -2.619 117.406 120.300 -0.458 0.000 2.658 393 Y HA 0.238 4.788 4.550 0.001 0.000 0.276 393 Y C 0.352 176.129 175.900 -0.204 0.000 1.167 393 Y CA -0.918 56.974 58.100 -0.345 0.000 1.230 393 Y CB -0.647 37.762 38.460 -0.085 0.000 1.144 393 Y HN -0.210 nan 8.280 nan 0.000 0.529 394 Y N -0.025 120.274 120.300 -0.001 0.000 3.978 394 Y HA -0.357 4.193 4.550 0.000 0.000 0.219 394 Y C 0.671 176.549 175.900 -0.036 0.000 1.153 394 Y CA 0.684 58.762 58.100 -0.037 0.000 1.718 394 Y CB -2.248 36.193 38.460 -0.032 0.000 1.541 394 Y HN 0.489 nan 8.280 nan 0.000 0.640 395 N N -0.843 117.883 118.700 0.045 0.000 2.275 395 N HA 0.275 5.015 4.740 0.000 0.000 0.236 395 N C -0.702 174.745 175.510 -0.105 0.000 1.154 395 N CA 0.091 53.135 53.050 -0.011 0.000 0.866 395 N CB 0.416 38.901 38.487 -0.003 0.000 1.093 395 N HN 0.172 nan 8.380 nan 0.000 0.515 396 V N 1.481 121.320 119.914 -0.125 0.000 2.409 396 V HA 0.384 4.505 4.120 0.000 0.000 0.291 396 V C 0.048 176.021 176.094 -0.202 0.000 1.020 396 V CA -0.780 61.404 62.300 -0.194 0.000 0.848 396 V CB 1.987 33.643 31.823 -0.279 0.000 0.990 396 V HN 0.164 nan 8.190 nan 0.000 0.430 397 L N 6.593 127.716 121.223 -0.167 0.000 2.276 397 L HA 0.643 4.983 4.340 0.000 0.000 0.286 397 L C 0.407 177.132 176.870 -0.241 0.000 1.061 397 L CA -0.373 54.381 54.840 -0.144 0.000 0.807 397 L CB 1.107 43.146 42.059 -0.033 0.000 1.177 397 L HN 0.740 nan 8.230 nan 0.000 0.429 398 R N 3.645 123.954 120.500 -0.318 0.000 2.854 398 R HA 0.788 5.129 4.340 0.000 0.000 0.271 398 R C -1.156 175.049 176.300 -0.158 0.000 0.996 398 R CA -0.879 54.931 56.100 -0.484 0.000 0.961 398 R CB 1.922 31.516 30.300 -1.176 0.000 1.182 398 R HN 0.434 nan 8.270 nan 0.000 0.479 399 I N 2.942 123.501 120.570 -0.018 0.000 2.410 399 I HA 0.217 4.388 4.170 0.000 0.000 0.286 399 I C -0.138 176.008 176.117 0.049 0.000 1.009 399 I CA -0.647 60.675 61.300 0.036 0.000 1.111 399 I CB 1.814 39.823 38.000 0.016 0.000 1.262 399 I HN 0.558 nan 8.210 nan 0.000 0.443 400 L N 7.208 128.438 121.223 0.011 0.000 3.202 400 L HA 0.289 4.629 4.340 0.000 0.000 0.278 400 L C 0.308 177.130 176.870 -0.080 0.000 1.268 400 L CA -0.246 54.601 54.840 0.013 0.000 1.034 400 L CB 1.025 43.124 42.059 0.067 0.000 1.407 400 L HN 0.389 nan 8.230 nan 0.000 0.581 401 V N 1.854 121.631 119.914 -0.229 0.000 2.901 401 V HA 0.085 4.205 4.120 0.000 0.000 0.307 401 V C -1.742 174.239 176.094 -0.188 0.000 1.084 401 V CA -0.888 61.232 62.300 -0.301 0.000 1.184 401 V CB 0.941 32.247 31.823 -0.861 0.000 0.941 401 V HN 0.105 nan 8.190 nan 0.000 0.493 402 P HA 0.045 nan 4.420 nan 0.000 0.265 402 P C 0.732 177.971 177.300 -0.102 0.000 1.187 402 P CA 0.334 63.383 63.100 -0.085 0.000 0.766 402 P CB 0.328 32.000 31.700 -0.046 0.000 0.820 403 L N 1.721 122.884 121.223 -0.100 0.000 2.362 403 L HA -0.091 4.249 4.340 0.000 0.000 0.219 403 L C 1.731 178.534 176.870 -0.112 0.000 1.134 403 L CA 1.481 56.251 54.840 -0.117 0.000 0.807 403 L CB -1.088 40.880 42.059 -0.151 0.000 0.927 403 L HN 0.466 nan 8.230 nan 0.000 0.447 404 T N -2.511 111.990 114.554 -0.088 0.000 3.219 404 T HA 0.145 4.495 4.350 0.000 0.000 0.249 404 T C 0.742 175.422 174.700 -0.034 0.000 1.099 404 T CA -0.306 61.761 62.100 -0.055 0.000 0.988 404 T CB -0.367 68.493 68.868 -0.015 0.000 0.999 404 T HN 0.161 nan 8.240 nan 0.000 0.550 405 I N 1.798 122.343 120.570 -0.041 0.000 2.813 405 I HA 0.101 4.272 4.170 0.000 0.000 0.287 405 I C 0.059 176.173 176.117 -0.005 0.000 1.196 405 I CA -0.277 61.014 61.300 -0.016 0.000 1.421 405 I CB 0.716 38.696 38.000 -0.033 0.000 1.365 405 I HN 0.236 nan 8.210 nan 0.000 0.591 406 E N 5.646 125.855 120.200 0.016 0.000 2.343 406 E HA 0.040 4.390 4.350 0.000 0.000 0.269 406 E C 0.425 177.040 176.600 0.024 0.000 1.047 406 E CA -0.516 55.894 56.400 0.016 0.000 0.874 406 E CB 0.817 30.529 29.700 0.020 0.000 1.033 406 E HN 0.562 nan 8.360 nan 0.000 0.409 407 D N 2.297 122.707 120.400 0.017 0.000 2.133 407 D HA -0.258 4.383 4.640 0.000 0.000 0.192 407 D C 1.724 178.043 176.300 0.032 0.000 1.001 407 D CA 1.757 55.770 54.000 0.021 0.000 0.844 407 D CB -0.082 40.726 40.800 0.014 0.000 0.944 407 D HN 0.546 nan 8.370 nan 0.000 0.447 408 A N 0.889 123.725 122.820 0.027 0.000 1.972 408 A HA -0.231 4.089 4.320 0.000 0.000 0.219 408 A C 2.142 179.749 177.584 0.038 0.000 1.169 408 A CA 1.396 53.449 52.037 0.026 0.000 0.635 408 A CB -0.554 18.457 19.000 0.018 0.000 0.810 408 A HN 0.255 nan 8.150 nan 0.000 0.446 409 Q N -0.613 119.219 119.800 0.053 0.000 2.119 409 Q HA -0.058 4.282 4.340 0.000 0.000 0.201 409 Q C 1.974 178.066 176.000 0.153 0.000 0.972 409 Q CA 1.286 57.139 55.803 0.084 0.000 0.847 409 Q CB -0.280 28.516 28.738 0.098 0.000 0.903 409 Q HN 0.761 nan 8.270 nan 0.000 0.433 410 I N 0.451 121.107 120.570 0.143 0.000 2.163 410 I HA -0.324 3.846 4.170 0.000 0.000 0.243 410 I C 2.349 178.561 176.117 0.157 0.000 1.085 410 I CA 1.336 62.750 61.300 0.189 0.000 1.347 410 I CB -0.289 37.767 38.000 0.093 0.000 1.044 410 I HN 0.171 nan 8.210 nan 0.000 0.408 411 R N 0.290 120.840 120.500 0.084 0.000 2.073 411 R HA -0.223 4.117 4.340 0.000 0.000 0.234 411 R C 2.329 178.647 176.300 0.030 0.000 1.134 411 R CA 1.515 57.646 56.100 0.052 0.000 0.952 411 R CB -0.574 29.744 30.300 0.031 0.000 0.850 411 R HN 0.461 nan 8.270 nan 0.000 0.433 412 Q N 0.253 120.064 119.800 0.018 0.000 2.062 412 Q HA -0.192 4.148 4.340 0.000 0.000 0.209 412 Q C 2.092 178.040 176.000 -0.088 0.000 0.996 412 Q CA 2.124 57.909 55.803 -0.029 0.000 0.859 412 Q CB -0.354 28.365 28.738 -0.032 0.000 0.920 412 Q HN 0.479 nan 8.270 nan 0.000 0.415 413 G N 0.872 109.607 108.800 -0.107 0.000 2.421 413 G HA2 -0.246 3.714 3.960 0.000 0.000 0.216 413 G HA3 -0.246 3.714 3.960 0.000 0.000 0.216 413 G C 1.441 176.223 174.900 -0.197 0.000 1.171 413 G CA 0.869 45.730 45.100 -0.398 0.000 0.775 413 G HN 0.333 nan 8.290 nan 0.000 0.543 414 L N -0.021 121.209 121.223 0.011 0.000 2.083 414 L HA -0.066 4.275 4.340 0.000 0.000 0.209 414 L C 2.930 179.801 176.870 0.002 0.000 1.083 414 L CA 1.013 55.877 54.840 0.041 0.000 0.752 414 L CB -0.281 41.822 42.059 0.074 0.000 0.899 414 L HN 0.137 nan 8.230 nan 0.000 0.433 415 E N 0.510 120.702 120.200 -0.014 0.000 2.077 415 E HA -0.182 4.168 4.350 0.000 0.000 0.193 415 E C 2.237 178.821 176.600 -0.027 0.000 0.989 415 E CA 1.276 57.668 56.400 -0.013 0.000 0.800 415 E CB -0.123 29.566 29.700 -0.018 0.000 0.746 415 E HN 0.474 nan 8.360 nan 0.000 0.452 416 I N 0.468 120.996 120.570 -0.070 0.000 2.179 416 I HA -0.281 3.890 4.170 0.000 0.000 0.242 416 I C 2.413 178.500 176.117 -0.051 0.000 1.088 416 I CA 0.876 62.126 61.300 -0.083 0.000 1.357 416 I CB -0.279 37.631 38.000 -0.151 0.000 1.051 416 I HN 0.071 nan 8.210 nan 0.000 0.409 417 I N -0.096 120.451 120.570 -0.038 0.000 2.226 417 I HA -0.321 3.849 4.170 0.000 0.000 0.245 417 I C 2.786 178.990 176.117 0.146 0.000 1.100 417 I CA 1.325 62.658 61.300 0.056 0.000 1.374 417 I CB -0.371 37.682 38.000 0.088 0.000 1.057 417 I HN 0.213 nan 8.210 nan 0.000 0.413 418 S N 0.405 116.151 115.700 0.077 0.000 2.359 418 S HA -0.262 4.208 4.470 0.000 0.000 0.224 418 S C 2.024 176.672 174.600 0.081 0.000 1.035 418 S CA 1.675 59.920 58.200 0.075 0.000 1.018 418 S CB -0.182 63.045 63.200 0.044 0.000 0.876 418 S HN 0.464 nan 8.310 nan 0.000 0.448 419 Q N -0.396 119.429 119.800 0.042 0.000 2.170 419 Q HA -0.103 4.237 4.340 0.000 0.000 0.203 419 Q C 2.544 178.547 176.000 0.005 0.000 0.976 419 Q CA 1.586 57.404 55.803 0.026 0.000 0.858 419 Q CB -0.454 28.284 28.738 -0.000 0.000 0.907 419 Q HN 0.617 nan 8.270 nan 0.000 0.433 420 C N -0.145 119.145 119.300 -0.018 0.000 2.432 420 C HA -0.136 4.324 4.460 0.000 0.000 0.277 420 C C 2.292 177.178 174.990 -0.174 0.000 1.249 420 C CA 0.565 59.520 59.018 -0.105 0.000 1.725 420 C CB -1.001 26.646 27.740 -0.156 0.000 2.028 420 C HN 0.447 nan 8.230 nan 0.000 0.477 421 F N 1.389 121.209 119.950 -0.216 0.000 2.146 421 F HA -0.127 4.400 4.527 0.000 0.000 0.298 421 F C 2.252 177.876 175.800 -0.294 0.000 1.096 421 F CA 1.883 59.635 58.000 -0.414 0.000 1.275 421 F CB -0.550 37.939 39.000 -0.852 0.000 1.008 421 F HN 0.244 nan 8.300 nan 0.000 0.480 422 D N 0.255 120.699 120.400 0.073 0.000 2.078 422 D HA -0.173 4.467 4.640 0.000 0.000 0.193 422 D C 2.104 178.485 176.300 0.135 0.000 0.990 422 D CA 1.526 55.677 54.000 0.252 0.000 0.827 422 D CB -0.650 40.266 40.800 0.193 0.000 0.975 422 D HN 0.346 nan 8.370 nan 0.000 0.451 423 E N 0.656 120.888 120.200 0.054 0.000 2.118 423 E HA -0.147 4.203 4.350 0.000 0.000 0.195 423 E C 2.047 178.650 176.600 0.005 0.000 0.992 423 E CA 1.027 57.439 56.400 0.021 0.000 0.804 423 E CB -0.094 29.602 29.700 -0.007 0.000 0.741 423 E HN 0.203 nan 8.360 nan 0.000 0.458 424 A N 1.237 124.040 122.820 -0.030 0.000 2.019 424 A HA -0.206 4.114 4.320 0.000 0.000 0.219 424 A C 2.020 179.612 177.584 0.013 0.000 1.164 424 A CA 1.421 53.427 52.037 -0.051 0.000 0.644 424 A CB -0.233 18.674 19.000 -0.154 0.000 0.805 424 A HN 0.049 nan 8.150 nan 0.000 0.449 425 K N -0.355 120.094 120.400 0.081 0.000 2.137 425 K HA -0.005 4.315 4.320 0.000 0.000 0.202 425 K C 0.942 177.588 176.600 0.077 0.000 1.052 425 K CA 0.166 56.525 56.287 0.120 0.000 0.961 425 K CB -0.091 32.550 32.500 0.236 0.000 0.741 425 K HN 0.671 nan 8.250 nan 0.000 0.452 426 Q N 0.000 119.840 119.800 0.067 0.000 2.315 426 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 426 Q CA 0.000 55.829 55.803 0.044 0.000 1.022 426 Q CB 0.000 28.759 28.738 0.035 0.000 1.108 426 Q HN 0.000 nan 8.270 nan 0.000 0.481