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 3own_1_B DATA FIRST_RESID 1 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcSR DATA SEQUENCE LYTAcVYHKL FDASDSSSYK HNGTELTLRY STGTVSGFLS QDIITVGGIT DATA SEQUENCE VTQMFGEVTE MPALPFMLAE FDGVVGMGFI EQAIGRVTPI FDNIISQGVL DATA SEQUENCE KEDVFSFYYN RDSEXXXSLG GQIVLGGSDP QHYEGNFHYI NLIKTGVWQI DATA SEQUENCE QMKGVSVGSS TLLcEDGcLA LVDTGASYIS GSTSSIEKLM EALGAKKRLF DATA SEQUENCE DYVVKcNEGP TLPDISFHLG GKEYTLTSAD YVFQESYSSK KLcTLAIHAM DATA SEQUENCE DIPPPTGPTW ALGATFIRKF YTEFDRRNNR IGFALAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.983 3.960 0.038 0.000 0.244 1 G C 0.000 174.908 174.900 0.013 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 N N -0.919 117.789 118.700 0.013 0.000 2.171 2 N HA 0.203 4.966 4.740 0.038 0.000 0.212 2 N C 0.035 175.557 175.510 0.020 0.000 1.184 2 N CA 0.009 53.068 53.050 0.016 0.000 0.888 2 N CB 0.814 39.308 38.487 0.011 0.000 1.038 2 N HN 0.421 nan 8.380 nan 0.000 0.517 3 T N -0.253 114.315 114.554 0.023 0.000 2.908 3 T HA 0.377 4.750 4.350 0.038 0.000 0.290 3 T C -0.432 174.293 174.700 0.040 0.000 1.034 3 T CA -0.473 61.643 62.100 0.027 0.000 1.010 3 T CB 1.895 70.775 68.868 0.020 0.000 1.068 3 T HN 0.133 nan 8.240 nan 0.000 0.481 4 T N -1.143 113.436 114.554 0.041 0.000 2.916 4 T HA 0.780 5.153 4.350 0.038 0.000 0.292 4 T C -0.692 174.030 174.700 0.037 0.000 1.055 4 T CA -0.844 61.288 62.100 0.053 0.000 1.009 4 T CB 1.848 70.754 68.868 0.063 0.000 1.118 4 T HN 0.446 nan 8.240 nan 0.000 0.497 5 S N 0.895 116.615 115.700 0.035 0.000 2.557 5 S HA 0.711 5.204 4.470 0.038 0.000 0.291 5 S C -0.572 174.015 174.600 -0.020 0.000 1.116 5 S CA -0.586 57.618 58.200 0.008 0.000 0.992 5 S CB 1.008 64.211 63.200 0.005 0.000 1.028 5 S HN 1.271 nan 8.310 nan 0.000 0.484 6 S N 2.823 118.505 115.700 -0.030 0.000 2.568 6 S HA 0.851 5.343 4.470 0.038 0.000 0.302 6 S C -1.008 173.533 174.600 -0.098 0.000 1.082 6 S CA -0.664 57.500 58.200 -0.061 0.000 1.009 6 S CB 1.498 64.692 63.200 -0.009 0.000 1.069 6 S HN 0.622 nan 8.310 nan 0.000 0.500 7 V N 2.887 122.696 119.914 -0.175 0.000 2.443 7 V HA 0.413 4.556 4.120 0.038 0.000 0.293 7 V C -0.274 175.741 176.094 -0.131 0.000 1.021 7 V CA -0.701 61.489 62.300 -0.184 0.000 0.848 7 V CB 1.202 32.784 31.823 -0.403 0.000 0.998 7 V HN 0.927 nan 8.190 nan 0.000 0.424 8 I N 5.469 126.014 120.570 -0.042 0.000 2.529 8 I HA 0.257 4.449 4.170 0.038 0.000 0.284 8 I C -0.249 175.869 176.117 0.002 0.000 1.082 8 I CA 0.179 61.477 61.300 -0.003 0.000 1.406 8 I CB 0.751 38.764 38.000 0.023 0.000 1.405 8 I HN 0.391 nan 8.210 nan 0.000 0.548 9 L N 5.430 126.659 121.223 0.009 0.000 2.334 9 L HA 0.457 4.820 4.340 0.038 0.000 0.276 9 L C -0.042 176.774 176.870 -0.090 0.000 1.014 9 L CA -0.686 54.151 54.840 -0.005 0.000 0.815 9 L CB 1.741 43.850 42.059 0.084 0.000 1.268 9 L HN 0.486 nan 8.230 nan 0.000 0.428 10 T N 1.371 115.751 114.554 -0.290 0.000 2.806 10 T HA 0.130 4.503 4.350 0.038 0.000 0.290 10 T C -0.080 174.263 174.700 -0.595 0.000 0.966 10 T CA -0.285 61.559 62.100 -0.428 0.000 1.060 10 T CB 0.524 69.052 68.868 -0.567 0.000 0.927 10 T HN 0.539 nan 8.240 nan 0.000 0.485 11 N N 2.304 120.751 118.700 -0.422 0.000 2.426 11 N HA 0.216 4.979 4.740 0.038 0.000 0.257 11 N C -1.341 173.944 175.510 -0.375 0.000 1.002 11 N CA -0.551 52.115 53.050 -0.640 0.000 0.942 11 N CB 0.474 38.691 38.487 -0.450 0.000 1.112 11 N HN 0.595 nan 8.380 nan 0.000 0.499 12 Y N 6.233 126.254 120.300 -0.465 0.000 2.434 12 Y HA 0.245 4.819 4.550 0.040 0.000 0.341 12 Y C 0.433 176.204 175.900 -0.214 0.000 0.965 12 Y CA -0.453 57.536 58.100 -0.186 0.000 1.205 12 Y CB 0.330 38.835 38.460 0.075 0.000 1.121 12 Y HN 0.673 nan 8.280 nan 0.000 0.507 13 M N 4.592 123.848 119.600 -0.574 0.000 2.703 13 M HA -0.380 4.123 4.480 0.038 0.000 0.186 13 M C -0.073 176.029 176.300 -0.329 0.000 0.582 13 M CA 1.448 56.434 55.300 -0.523 0.000 0.578 13 M CB -1.292 30.851 32.600 -0.762 0.000 2.115 13 M HN 0.791 nan 8.290 nan 0.000 0.611 14 D N -1.732 118.502 120.400 -0.277 0.000 3.079 14 D HA -0.165 4.498 4.640 0.038 0.000 0.214 14 D C 1.101 177.407 176.300 0.010 0.000 1.145 14 D CA 1.991 55.950 54.000 -0.068 0.000 0.958 14 D CB -1.131 39.807 40.800 0.230 0.000 1.117 14 D HN 0.847 nan 8.370 nan 0.000 0.416 15 T N -4.362 110.106 114.554 -0.143 0.000 2.955 15 T HA 0.253 4.626 4.350 0.038 0.000 0.251 15 T C 0.658 175.334 174.700 -0.040 0.000 1.002 15 T CA -0.065 61.988 62.100 -0.077 0.000 0.970 15 T CB 0.848 69.677 68.868 -0.064 0.000 1.091 15 T HN 0.114 nan 8.240 nan 0.000 0.495 16 Q N 0.018 119.772 119.800 -0.077 0.000 2.331 16 Q HA 0.581 4.943 4.340 0.038 0.000 0.272 16 Q C -2.107 173.735 176.000 -0.265 0.000 1.062 16 Q CA -0.847 55.000 55.803 0.074 0.000 0.806 16 Q CB 2.550 31.549 28.738 0.435 0.000 1.312 16 Q HN 0.400 nan 8.270 nan 0.000 0.431 17 Y N 1.621 121.830 120.300 -0.152 0.000 2.346 17 Y HA 0.465 5.037 4.550 0.038 0.000 0.332 17 Y C -1.077 174.734 175.900 -0.148 0.000 0.985 17 Y CA -0.889 56.994 58.100 -0.361 0.000 1.112 17 Y CB 1.238 39.239 38.460 -0.766 0.000 1.170 17 Y HN 0.519 nan 8.280 nan 0.000 0.447 18 Y N 0.026 120.343 120.300 0.028 0.000 2.588 18 Y HA 1.010 5.581 4.550 0.036 0.000 0.343 18 Y C -0.225 175.751 175.900 0.127 0.000 1.065 18 Y CA -1.733 56.366 58.100 -0.002 0.000 1.038 18 Y CB 1.526 39.902 38.460 -0.141 0.000 1.297 18 Y HN 0.657 nan 8.280 nan 0.000 0.467 19 G N 0.456 109.483 108.800 0.378 0.000 3.022 19 G HA2 0.615 4.597 3.960 0.038 0.000 0.284 19 G HA3 0.615 4.597 3.960 0.038 0.000 0.284 19 G C -1.708 173.381 174.900 0.314 0.000 1.375 19 G CA -1.151 44.151 45.100 0.337 0.000 0.902 19 G HN 0.527 nan 8.290 nan 0.000 0.538 20 E N -0.609 119.737 120.200 0.244 0.000 2.202 20 E HA 0.595 4.968 4.350 0.038 0.000 0.272 20 E C -0.047 176.664 176.600 0.186 0.000 0.951 20 E CA -0.457 56.048 56.400 0.174 0.000 0.813 20 E CB 2.222 31.989 29.700 0.112 0.000 1.151 20 E HN 0.634 nan 8.360 nan 0.000 0.398 21 I N -2.050 118.597 120.570 0.128 0.000 2.785 21 I HA 0.862 5.054 4.170 0.038 0.000 0.302 21 I C -0.048 176.120 176.117 0.086 0.000 1.069 21 I CA -1.274 60.083 61.300 0.095 0.000 1.045 21 I CB 2.389 40.407 38.000 0.030 0.000 1.236 21 I HN 0.467 nan 8.210 nan 0.000 0.429 22 G N 5.186 114.022 108.800 0.059 0.000 2.417 22 G HA2 0.703 4.686 3.960 0.038 0.000 0.320 22 G HA3 0.703 4.686 3.960 0.038 0.000 0.320 22 G C -0.900 174.031 174.900 0.051 0.000 1.204 22 G CA -0.664 44.477 45.100 0.069 0.000 0.923 22 G HN 0.592 nan 8.290 nan 0.000 0.466 23 I N 2.017 122.655 120.570 0.113 0.000 2.404 23 I HA 0.686 4.879 4.170 0.038 0.000 0.293 23 I C 0.766 177.019 176.117 0.227 0.000 0.992 23 I CA -0.216 61.085 61.300 0.002 0.000 1.149 23 I CB 1.640 39.401 38.000 -0.399 0.000 1.315 23 I HN 0.940 nan 8.210 nan 0.000 0.446 24 G N 4.184 113.103 108.800 0.199 0.000 2.685 24 G HA2 -0.097 3.886 3.960 0.038 0.000 0.387 24 G HA3 -0.097 3.886 3.960 0.038 0.000 0.387 24 G C -0.432 174.578 174.900 0.185 0.000 1.324 24 G CA -0.394 44.881 45.100 0.291 0.000 0.878 24 G HN 0.846 nan 8.290 nan 0.000 0.527 25 T N -0.384 114.274 114.554 0.172 0.000 2.864 25 T HA 0.732 5.105 4.350 0.038 0.000 0.299 25 T C -2.278 172.479 174.700 0.096 0.000 1.011 25 T CA -0.972 61.197 62.100 0.115 0.000 0.975 25 T CB 2.675 71.604 68.868 0.101 0.000 0.962 25 T HN 0.684 nan 8.240 nan 0.000 0.448 26 P HA 0.357 nan 4.420 nan 0.000 0.276 26 P C -2.659 174.694 177.300 0.089 0.000 1.252 26 P CA -1.902 61.238 63.100 0.067 0.000 0.802 26 P CB -0.222 31.504 31.700 0.043 0.000 1.035 27 P HA 0.060 nan 4.420 nan 0.000 0.263 27 P C -0.521 176.830 177.300 0.085 0.000 1.195 27 P CA 0.508 63.666 63.100 0.096 0.000 0.762 27 P CB 0.357 32.095 31.700 0.064 0.000 0.799 28 Q N 1.452 121.344 119.800 0.153 0.000 2.274 28 Q HA 0.289 4.652 4.340 0.038 0.000 0.256 28 Q C -0.018 175.946 176.000 -0.060 0.000 0.927 28 Q CA -0.280 55.558 55.803 0.059 0.000 0.939 28 Q CB 0.852 29.726 28.738 0.226 0.000 1.201 28 Q HN 0.372 nan 8.270 nan 0.000 0.426 29 T N 3.493 117.892 114.554 -0.258 0.000 2.780 29 T HA 0.439 4.811 4.350 0.038 0.000 0.294 29 T C -0.730 173.649 174.700 -0.536 0.000 0.949 29 T CA -0.073 61.890 62.100 -0.228 0.000 1.074 29 T CB 0.136 68.931 68.868 -0.121 0.000 0.910 29 T HN 0.243 nan 8.240 nan 0.000 0.501 30 F N 1.473 121.411 119.950 -0.020 0.000 2.561 30 F HA 0.483 5.032 4.527 0.037 0.000 0.321 30 F C 0.579 176.355 175.800 -0.039 0.000 1.065 30 F CA -1.290 56.684 58.000 -0.043 0.000 0.934 30 F CB 1.745 40.681 39.000 -0.108 0.000 1.215 30 F HN 0.225 nan 8.300 nan 0.000 0.471 31 K N 2.255 122.740 120.400 0.141 0.000 2.227 31 K HA 0.643 4.986 4.320 0.038 0.000 0.280 31 K C -1.032 175.586 176.600 0.030 0.000 1.041 31 K CA -0.625 55.731 56.287 0.115 0.000 0.905 31 K CB 1.450 33.999 32.500 0.083 0.000 1.068 31 K HN 0.467 nan 8.250 nan 0.000 0.470 32 V N -0.525 119.333 119.914 -0.093 0.000 2.876 32 V HA 0.492 4.635 4.120 0.038 0.000 0.312 32 V C -0.308 175.429 176.094 -0.595 0.000 1.085 32 V CA -1.194 60.855 62.300 -0.419 0.000 0.945 32 V CB 1.737 33.164 31.823 -0.660 0.000 1.017 32 V HN 0.366 nan 8.190 nan 0.000 0.428 33 V N 2.962 122.361 119.914 -0.858 0.000 2.583 33 V HA 0.399 4.542 4.120 0.038 0.000 0.287 33 V C -0.346 175.404 176.094 -0.573 0.000 1.051 33 V CA 0.097 62.009 62.300 -0.647 0.000 1.010 33 V CB 0.882 32.260 31.823 -0.742 0.000 0.988 33 V HN 0.719 nan 8.190 nan 0.000 0.478 34 F N 2.860 122.777 119.950 -0.056 0.000 2.350 34 F HA 0.383 4.933 4.527 0.037 0.000 0.365 34 F C 0.233 176.036 175.800 0.005 0.000 1.122 34 F CA -0.628 57.375 58.000 0.005 0.000 1.139 34 F CB 0.914 39.966 39.000 0.086 0.000 1.220 34 F HN 0.444 nan 8.300 nan 0.000 0.499 35 D N 1.900 122.288 120.400 -0.021 0.000 2.441 35 D HA 0.144 4.807 4.640 0.038 0.000 0.231 35 D C 1.027 177.271 176.300 -0.092 0.000 1.073 35 D CA -0.374 53.575 54.000 -0.085 0.000 0.850 35 D CB 1.159 41.901 40.800 -0.096 0.000 1.062 35 D HN 0.542 nan 8.370 nan 0.000 0.524 36 T N -0.007 114.406 114.554 -0.236 0.000 3.035 36 T HA 0.037 4.410 4.350 0.038 0.000 0.268 36 T C 1.888 176.662 174.700 0.123 0.000 1.109 36 T CA 0.528 62.502 62.100 -0.210 0.000 1.119 36 T CB -0.044 68.347 68.868 -0.795 0.000 0.900 36 T HN 0.328 nan 8.240 nan 0.000 0.503 37 G N 1.285 110.133 108.800 0.081 0.000 2.559 37 G HA2 0.234 4.217 3.960 0.038 0.000 0.216 37 G HA3 0.234 4.217 3.960 0.038 0.000 0.216 37 G C 0.667 175.695 174.900 0.213 0.000 1.126 37 G CA 0.525 45.722 45.100 0.162 0.000 0.778 37 G HN 0.827 nan 8.290 nan 0.000 0.543 38 S N -2.429 113.399 115.700 0.214 0.000 2.720 38 S HA 0.667 5.160 4.470 0.038 0.000 0.287 38 S C -0.011 174.716 174.600 0.211 0.000 1.168 38 S CA -0.005 58.352 58.200 0.263 0.000 0.832 38 S CB 1.882 65.353 63.200 0.452 0.000 1.166 38 S HN -0.051 nan 8.310 nan 0.000 0.493 39 S N -0.011 115.808 115.700 0.199 0.000 2.817 39 S HA 0.369 4.862 4.470 0.038 0.000 0.262 39 S C -0.581 174.098 174.600 0.132 0.000 1.051 39 S CA -0.433 57.860 58.200 0.155 0.000 1.185 39 S CB -0.264 63.028 63.200 0.153 0.000 1.152 39 S HN 0.692 nan 8.310 nan 0.000 0.653 40 N N 1.139 119.939 118.700 0.166 0.000 2.456 40 N HA 0.543 5.306 4.740 0.038 0.000 0.296 40 N C -0.891 174.713 175.510 0.157 0.000 1.102 40 N CA -0.401 52.750 53.050 0.168 0.000 0.924 40 N CB 1.387 39.996 38.487 0.204 0.000 1.186 40 N HN -0.090 nan 8.380 nan 0.000 0.492 41 V N 2.720 122.703 119.914 0.115 0.000 2.481 41 V HA 0.573 4.716 4.120 0.038 0.000 0.286 41 V C -0.492 175.702 176.094 0.167 0.000 1.042 41 V CA -0.509 61.807 62.300 0.028 0.000 0.928 41 V CB 0.310 32.123 31.823 -0.017 0.000 0.986 41 V HN 0.678 nan 8.190 nan 0.000 0.462 42 W N 4.736 126.002 121.300 -0.057 0.000 3.213 42 W HA 0.812 5.494 4.660 0.036 0.000 0.318 42 W C -1.743 174.657 176.519 -0.197 0.000 1.248 42 W CA -1.141 56.160 57.345 -0.074 0.000 1.187 42 W CB 1.171 30.580 29.460 -0.084 0.000 1.403 42 W HN 0.559 nan 8.180 nan 0.000 0.556 43 V N -1.547 118.386 119.914 0.033 0.000 3.078 43 V HA 0.713 4.855 4.120 0.038 0.000 0.311 43 V C -2.868 173.282 176.094 0.093 0.000 1.138 43 V CA -3.090 59.062 62.300 -0.247 0.000 1.007 43 V CB 1.730 32.950 31.823 -1.005 0.000 1.045 43 V HN 0.318 nan 8.190 nan 0.000 0.432 44 P HA 0.256 nan 4.420 nan 0.000 0.268 44 P C -0.407 176.973 177.300 0.134 0.000 1.205 44 P CA 0.381 63.568 63.100 0.146 0.000 0.771 44 P CB 0.769 32.586 31.700 0.194 0.000 0.858 45 S N 1.025 116.787 115.700 0.103 0.000 2.578 45 S HA 0.215 4.707 4.470 0.038 0.000 0.283 45 S C 1.454 176.146 174.600 0.154 0.000 1.195 45 S CA -0.135 58.153 58.200 0.146 0.000 1.050 45 S CB 0.242 63.493 63.200 0.086 0.000 1.012 45 S HN 0.451 nan 8.310 nan 0.000 0.511 46 S N 3.781 119.570 115.700 0.148 0.000 2.442 46 S HA -0.060 4.432 4.470 0.038 0.000 0.236 46 S C 1.171 175.827 174.600 0.093 0.000 1.007 46 S CA 0.794 59.049 58.200 0.092 0.000 0.965 46 S CB -0.398 62.818 63.200 0.027 0.000 0.773 46 S HN 0.790 nan 8.310 nan 0.000 0.504 47 K N 0.210 120.694 120.400 0.140 0.000 2.487 47 K HA 0.163 4.506 4.320 0.038 0.000 0.192 47 K C 0.532 177.214 176.600 0.138 0.000 1.027 47 K CA -0.042 56.331 56.287 0.144 0.000 1.054 47 K CB -0.307 32.320 32.500 0.212 0.000 0.824 47 K HN 0.442 nan 8.250 nan 0.000 0.510 48 c N 2.679 121.356 118.600 0.128 0.000 2.651 48 c HA 0.102 4.694 4.570 0.038 0.000 0.410 48 c C 1.080 175.260 174.090 0.150 0.000 1.372 48 c CA -0.484 55.923 56.329 0.130 0.000 1.707 48 c CB -0.799 41.764 42.510 0.089 0.000 2.501 48 c HN 0.395 nan 8.230 nan 0.000 0.598 49 S N 4.784 120.606 115.700 0.204 0.000 2.552 49 S HA 0.095 4.588 4.470 0.038 0.000 0.289 49 S C 1.375 176.042 174.600 0.112 0.000 1.304 49 S CA 0.043 58.323 58.200 0.133 0.000 1.063 49 S CB 0.344 63.597 63.200 0.087 0.000 0.848 49 S HN 0.884 nan 8.310 nan 0.000 0.499 50 R N 2.448 122.967 120.500 0.032 0.000 2.357 50 R HA -0.047 4.316 4.340 0.038 0.000 0.202 50 R C 1.459 177.744 176.300 -0.025 0.000 1.047 50 R CA 0.931 57.029 56.100 -0.003 0.000 1.034 50 R CB -0.568 29.710 30.300 -0.036 0.000 0.875 50 R HN 0.685 nan 8.270 nan 0.000 0.473 51 L N -3.029 118.153 121.223 -0.068 0.000 2.492 51 L HA 0.093 4.455 4.340 0.038 0.000 0.223 51 L C 0.185 176.946 176.870 -0.182 0.000 1.132 51 L CA 0.661 55.418 54.840 -0.137 0.000 0.850 51 L CB -0.621 41.323 42.059 -0.193 0.000 0.966 51 L HN -0.147 nan 8.230 nan 0.000 0.454 52 Y N 1.987 122.296 120.300 0.015 0.000 2.486 52 Y HA 0.244 4.816 4.550 0.037 0.000 0.348 52 Y C 2.042 177.964 175.900 0.037 0.000 1.000 52 Y CA -0.046 58.073 58.100 0.033 0.000 1.253 52 Y CB 0.427 38.903 38.460 0.027 0.000 1.140 52 Y HN 0.187 nan 8.280 nan 0.000 0.526 53 T N -0.931 113.742 114.554 0.198 0.000 2.833 53 T HA -0.223 4.150 4.350 0.038 0.000 0.269 53 T C 2.105 176.960 174.700 0.259 0.000 1.054 53 T CA 1.065 63.290 62.100 0.209 0.000 1.135 53 T CB -0.195 68.823 68.868 0.250 0.000 0.869 53 T HN 0.631 nan 8.240 nan 0.000 0.466 54 A N 0.516 123.479 122.820 0.238 0.000 1.972 54 A HA -0.028 4.315 4.320 0.038 0.000 0.219 54 A C 2.658 180.333 177.584 0.153 0.000 1.169 54 A CA 1.460 53.621 52.037 0.205 0.000 0.635 54 A CB -1.359 17.811 19.000 0.284 0.000 0.810 54 A HN 0.723 nan 8.150 nan 0.000 0.446 55 c N -1.467 117.217 118.600 0.140 0.000 2.468 55 c HA 0.070 4.662 4.570 0.038 0.000 0.277 55 c C 2.600 176.678 174.090 -0.021 0.000 1.400 55 c CA 0.637 57.024 56.329 0.096 0.000 1.770 55 c CB -1.002 41.581 42.510 0.122 0.000 1.905 55 c HN 0.458 nan 8.230 nan 0.000 0.519 56 V N -0.608 119.215 119.914 -0.153 0.000 2.453 56 V HA -0.165 3.977 4.120 0.038 0.000 0.247 56 V C 1.741 177.488 176.094 -0.579 0.000 1.048 56 V CA 1.838 63.878 62.300 -0.434 0.000 1.049 56 V CB -0.662 30.727 31.823 -0.723 0.000 0.672 56 V HN 0.590 nan 8.190 nan 0.000 0.457 57 Y N -1.473 118.755 120.300 -0.121 0.000 2.510 57 Y HA 0.185 4.760 4.550 0.041 0.000 0.273 57 Y C 1.310 176.988 175.900 -0.370 0.000 1.119 57 Y CA -0.023 57.923 58.100 -0.257 0.000 1.286 57 Y CB -0.022 38.255 38.460 -0.305 0.000 1.061 57 Y HN 0.366 nan 8.280 nan 0.000 0.542 58 H N -0.484 118.639 119.070 0.089 0.000 2.615 58 H HA 0.294 4.872 4.556 0.037 0.000 0.346 58 H C -0.319 175.058 175.328 0.082 0.000 1.200 58 H CA -1.306 54.785 56.048 0.071 0.000 1.264 58 H CB 1.025 30.832 29.762 0.074 0.000 1.699 58 H HN -0.203 nan 8.280 nan 0.000 0.567 59 K N 1.524 122.083 120.400 0.265 0.000 2.350 59 K HA 0.227 4.570 4.320 0.038 0.000 0.279 59 K C -1.172 175.679 176.600 0.419 0.000 1.027 59 K CA -0.188 56.219 56.287 0.200 0.000 0.969 59 K CB 0.292 32.788 32.500 -0.006 0.000 0.954 59 K HN 0.388 nan 8.250 nan 0.000 0.474 60 L N 4.810 126.236 121.223 0.337 0.000 2.329 60 L HA 0.415 4.778 4.340 0.038 0.000 0.279 60 L C -0.269 176.913 176.870 0.520 0.000 1.014 60 L CA -1.190 53.883 54.840 0.388 0.000 0.814 60 L CB 0.985 43.164 42.059 0.200 0.000 1.257 60 L HN 0.604 nan 8.230 nan 0.000 0.424 61 F N 2.789 122.973 119.950 0.391 0.000 2.472 61 F HA 0.160 4.709 4.527 0.037 0.000 0.364 61 F C 0.311 176.217 175.800 0.176 0.000 1.090 61 F CA -0.281 57.944 58.000 0.374 0.000 1.188 61 F CB 0.482 39.578 39.000 0.160 0.000 1.105 61 F HN 0.389 nan 8.300 nan 0.000 0.536 62 D N 5.528 125.636 120.400 -0.488 0.000 2.443 62 D HA 0.315 4.977 4.640 0.038 0.000 0.221 62 D C 0.747 176.509 176.300 -0.897 0.000 1.097 62 D CA 0.110 53.812 54.000 -0.496 0.000 0.865 62 D CB 1.584 42.242 40.800 -0.238 0.000 1.034 62 D HN 0.733 nan 8.370 nan 0.000 0.511 63 A N 2.852 125.106 122.820 -0.944 0.000 1.933 63 A HA -0.183 4.160 4.320 0.038 0.000 0.218 63 A C 2.130 179.375 177.584 -0.564 0.000 1.175 63 A CA 1.927 53.369 52.037 -0.991 0.000 0.628 63 A CB -0.444 17.764 19.000 -1.321 0.000 0.814 63 A HN 0.598 nan 8.150 nan 0.000 0.444 64 S N -0.029 115.454 115.700 -0.362 0.000 2.419 64 S HA -0.166 4.327 4.470 0.038 0.000 0.233 64 S C 1.076 175.612 174.600 -0.107 0.000 1.016 64 S CA 1.462 59.569 58.200 -0.155 0.000 0.974 64 S CB -0.478 62.660 63.200 -0.103 0.000 0.786 64 S HN 0.476 nan 8.310 nan 0.000 0.492 65 D N 1.407 121.708 120.400 -0.166 0.000 2.363 65 D HA 0.171 4.833 4.640 0.038 0.000 0.226 65 D C 0.323 176.598 176.300 -0.042 0.000 1.020 65 D CA 0.434 54.373 54.000 -0.102 0.000 0.892 65 D CB 0.180 40.905 40.800 -0.124 0.000 0.900 65 D HN 0.441 nan 8.370 nan 0.000 0.531 66 S N -0.649 115.042 115.700 -0.016 0.000 2.478 66 S HA 0.266 4.759 4.470 0.038 0.000 0.312 66 S C 1.149 175.850 174.600 0.169 0.000 1.094 66 S CA -0.571 57.699 58.200 0.116 0.000 1.081 66 S CB 1.391 64.739 63.200 0.246 0.000 1.007 66 S HN 0.026 nan 8.310 nan 0.000 0.475 67 S N 3.159 118.944 115.700 0.141 0.000 2.489 67 S HA -0.048 4.444 4.470 0.038 0.000 0.228 67 S C 1.375 176.068 174.600 0.154 0.000 0.995 67 S CA 0.881 59.160 58.200 0.131 0.000 0.934 67 S CB -0.404 62.850 63.200 0.090 0.000 0.771 67 S HN 0.843 nan 8.310 nan 0.000 0.522 68 S N -0.522 115.292 115.700 0.189 0.000 2.540 68 S HA 0.227 4.720 4.470 0.038 0.000 0.218 68 S C 0.259 175.003 174.600 0.240 0.000 0.977 68 S CA -0.737 57.570 58.200 0.179 0.000 0.918 68 S CB -0.827 62.464 63.200 0.151 0.000 0.806 68 S HN 0.581 nan 8.310 nan 0.000 0.496 69 Y N 3.485 123.904 120.300 0.197 0.000 2.712 69 Y HA 0.307 4.880 4.550 0.038 0.000 0.333 69 Y C 0.093 176.102 175.900 0.182 0.000 1.225 69 Y CA -0.065 58.184 58.100 0.249 0.000 1.499 69 Y CB 0.368 39.001 38.460 0.288 0.000 1.288 69 Y HN 0.147 nan 8.280 nan 0.000 0.575 70 K N 6.421 126.543 120.400 -0.464 0.000 2.463 70 K HA 0.168 4.511 4.320 0.038 0.000 0.255 70 K C -1.059 175.121 176.600 -0.700 0.000 0.942 70 K CA -0.791 55.219 56.287 -0.463 0.000 0.814 70 K CB 0.510 32.917 32.500 -0.156 0.000 1.122 70 K HN 0.879 nan 8.250 nan 0.000 0.425 71 H N 3.707 122.362 119.070 -0.692 0.000 2.871 71 H HA 0.027 4.606 4.556 0.038 0.000 0.355 71 H C -0.687 174.553 175.328 -0.147 0.000 1.092 71 H CA 1.251 57.085 56.048 -0.356 0.000 1.420 71 H CB 1.165 30.860 29.762 -0.112 0.000 1.400 71 H HN 0.841 nan 8.280 nan 0.000 0.604 72 N N 1.890 120.174 118.700 -0.694 0.000 2.765 72 N HA -0.010 4.753 4.740 0.038 0.000 0.256 72 N C 1.193 176.418 175.510 -0.476 0.000 0.985 72 N CA 0.997 53.804 53.050 -0.406 0.000 0.980 72 N CB 0.326 38.695 38.487 -0.197 0.000 1.701 72 N HN 0.838 nan 8.380 nan 0.000 0.683 73 G N 0.611 109.174 108.800 -0.395 0.000 2.253 73 G HA2 -0.251 3.732 3.960 0.038 0.000 0.251 73 G HA3 -0.251 3.732 3.960 0.038 0.000 0.251 73 G C 0.037 174.932 174.900 -0.009 0.000 0.998 73 G CA 0.835 45.821 45.100 -0.191 0.000 0.621 73 G HN 0.462 nan 8.290 nan 0.000 0.524 74 T N 2.261 116.808 114.554 -0.012 0.000 2.849 74 T HA 0.318 4.690 4.350 0.038 0.000 0.289 74 T C 0.471 175.199 174.700 0.046 0.000 1.010 74 T CA 0.661 62.765 62.100 0.007 0.000 1.161 74 T CB 0.826 69.685 68.868 -0.015 0.000 0.989 74 T HN 0.476 nan 8.240 nan 0.000 0.523 75 E N 1.309 121.530 120.200 0.035 0.000 2.354 75 E HA 0.363 4.735 4.350 0.038 0.000 0.269 75 E C -0.554 176.042 176.600 -0.006 0.000 1.036 75 E CA -0.613 55.812 56.400 0.041 0.000 0.876 75 E CB 0.780 30.495 29.700 0.025 0.000 1.009 75 E HN 0.250 nan 8.360 nan 0.000 0.416 76 L N 2.318 123.521 121.223 -0.034 0.000 2.410 76 L HA 0.369 4.732 4.340 0.038 0.000 0.270 76 L C -1.037 175.761 176.870 -0.121 0.000 0.983 76 L CA -0.153 54.639 54.840 -0.079 0.000 0.822 76 L CB 2.323 44.321 42.059 -0.103 0.000 1.285 76 L HN 0.363 nan 8.230 nan 0.000 0.409 77 T N 6.072 120.552 114.554 -0.123 0.000 2.812 77 T HA 0.618 4.991 4.350 0.038 0.000 0.282 77 T C -0.639 173.944 174.700 -0.194 0.000 0.990 77 T CA -0.241 61.764 62.100 -0.158 0.000 0.960 77 T CB 0.892 69.693 68.868 -0.112 0.000 0.948 77 T HN 0.419 nan 8.240 nan 0.000 0.438 78 L N 3.514 124.565 121.223 -0.286 0.000 2.318 78 L HA 0.538 4.901 4.340 0.038 0.000 0.277 78 L C 0.384 176.973 176.870 -0.467 0.000 1.008 78 L CA -0.731 53.873 54.840 -0.395 0.000 0.846 78 L CB 1.260 43.031 42.059 -0.480 0.000 1.220 78 L HN 0.354 nan 8.230 nan 0.000 0.423 79 R N 3.047 123.327 120.500 -0.366 0.000 2.198 79 R HA 0.388 4.750 4.340 0.038 0.000 0.339 79 R C -1.269 174.866 176.300 -0.276 0.000 1.020 79 R CA -0.406 55.547 56.100 -0.245 0.000 0.864 79 R CB 0.578 30.812 30.300 -0.109 0.000 1.105 79 R HN 0.350 nan 8.270 nan 0.000 0.463 80 Y N 1.101 121.459 120.300 0.098 0.000 2.432 80 Y HA 0.115 4.688 4.550 0.038 0.000 0.322 80 Y C 1.769 177.722 175.900 0.089 0.000 1.246 80 Y CA -0.365 57.804 58.100 0.114 0.000 1.268 80 Y CB 1.579 40.140 38.460 0.167 0.000 1.276 80 Y HN 0.605 nan 8.280 nan 0.000 0.499 81 S N -0.068 115.788 115.700 0.260 0.000 2.387 81 S HA -0.203 4.290 4.470 0.038 0.000 0.230 81 S C 1.753 176.444 174.600 0.151 0.000 1.035 81 S CA 2.274 60.573 58.200 0.165 0.000 1.014 81 S CB -0.657 62.625 63.200 0.138 0.000 0.836 81 S HN 0.922 nan 8.310 nan 0.000 0.466 82 T N -2.324 112.330 114.554 0.166 0.000 3.067 82 T HA 0.525 4.898 4.350 0.038 0.000 0.261 82 T C 0.873 175.626 174.700 0.088 0.000 1.110 82 T CA 0.485 62.641 62.100 0.093 0.000 1.113 82 T CB 0.202 69.078 68.868 0.012 0.000 0.917 82 T HN 0.678 nan 8.240 nan 0.000 0.499 83 G N -0.354 108.565 108.800 0.200 0.000 2.338 83 G HA2 0.457 4.439 3.960 0.038 0.000 0.295 83 G HA3 0.457 4.439 3.960 0.038 0.000 0.295 83 G C -1.499 173.592 174.900 0.318 0.000 1.461 83 G CA -0.840 44.396 45.100 0.227 0.000 0.817 83 G HN 0.140 nan 8.290 nan 0.000 0.556 84 T N 0.114 114.801 114.554 0.222 0.000 2.829 84 T HA 0.739 5.111 4.350 0.038 0.000 0.280 84 T C 0.215 174.902 174.700 -0.022 0.000 0.999 84 T CA -0.251 61.888 62.100 0.065 0.000 0.983 84 T CB 1.510 70.373 68.868 -0.008 0.000 0.968 84 T HN 1.588 nan 8.240 nan 0.000 0.446 85 V N -0.056 119.715 119.914 -0.237 0.000 3.001 85 V HA 0.997 5.140 4.120 0.038 0.000 0.314 85 V C -0.516 175.311 176.094 -0.444 0.000 1.099 85 V CA -0.722 61.276 62.300 -0.502 0.000 0.989 85 V CB 2.158 33.353 31.823 -1.046 0.000 1.040 85 V HN 0.842 nan 8.190 nan 0.000 0.434 86 S N 0.272 115.715 115.700 -0.428 0.000 2.564 86 S HA 1.020 5.512 4.470 0.038 0.000 0.274 86 S C 0.054 174.489 174.600 -0.275 0.000 1.124 86 S CA 0.043 58.066 58.200 -0.296 0.000 0.869 86 S CB 1.757 64.850 63.200 -0.180 0.000 1.105 86 S HN 1.763 nan 8.310 nan 0.000 0.472 87 G N 0.718 109.409 108.800 -0.182 0.000 2.474 87 G HA2 0.613 4.595 3.960 0.038 0.000 0.234 87 G HA3 0.613 4.595 3.960 0.038 0.000 0.234 87 G C -2.122 172.779 174.900 0.001 0.000 1.204 87 G CA -0.449 44.580 45.100 -0.117 0.000 0.939 87 G HN 0.964 nan 8.290 nan 0.000 0.491 88 F N -0.922 118.961 119.950 -0.112 0.000 2.645 88 F HA 0.839 5.389 4.527 0.038 0.000 0.310 88 F C -0.829 174.872 175.800 -0.164 0.000 1.102 88 F CA -1.539 56.391 58.000 -0.117 0.000 0.952 88 F CB 1.072 40.017 39.000 -0.091 0.000 1.326 88 F HN 0.445 nan 8.300 nan 0.000 0.456 89 L N 2.236 123.424 121.223 -0.057 0.000 2.395 89 L HA 0.641 5.004 4.340 0.038 0.000 0.269 89 L C -0.050 176.694 176.870 -0.211 0.000 1.133 89 L CA -0.136 54.577 54.840 -0.212 0.000 0.812 89 L CB 1.352 43.329 42.059 -0.137 0.000 1.125 89 L HN 0.815 nan 8.230 nan 0.000 0.452 90 S N 0.952 116.369 115.700 -0.471 0.000 2.588 90 S HA 0.425 4.917 4.470 0.038 0.000 0.275 90 S C -1.277 173.063 174.600 -0.434 0.000 1.130 90 S CA -0.746 57.219 58.200 -0.392 0.000 0.855 90 S CB 2.321 65.344 63.200 -0.294 0.000 1.116 90 S HN 0.580 nan 8.310 nan 0.000 0.472 91 Q N 1.098 120.802 119.800 -0.160 0.000 2.353 91 Q HA 0.626 4.988 4.340 0.038 0.000 0.268 91 Q C -1.921 174.219 176.000 0.234 0.000 1.045 91 Q CA -0.433 55.389 55.803 0.032 0.000 0.811 91 Q CB 1.555 30.280 28.738 -0.022 0.000 1.305 91 Q HN 0.688 nan 8.270 nan 0.000 0.447 92 D N 2.131 122.731 120.400 0.332 0.000 2.713 92 D HA 0.375 5.037 4.640 0.038 0.000 0.306 92 D C -1.173 175.214 176.300 0.145 0.000 1.299 92 D CA -0.482 53.690 54.000 0.287 0.000 0.823 92 D CB 1.461 42.516 40.800 0.425 0.000 1.353 92 D HN 0.612 nan 8.370 nan 0.000 0.447 93 I N 1.711 122.347 120.570 0.110 0.000 2.395 93 I HA 0.323 4.516 4.170 0.038 0.000 0.289 93 I C 0.058 176.175 176.117 0.001 0.000 1.023 93 I CA -0.288 61.045 61.300 0.056 0.000 1.350 93 I CB 0.802 38.841 38.000 0.066 0.000 1.409 93 I HN 0.146 nan 8.210 nan 0.000 0.507 94 I N 5.419 125.972 120.570 -0.029 0.000 2.406 94 I HA 0.271 4.464 4.170 0.038 0.000 0.290 94 I C -0.270 175.837 176.117 -0.017 0.000 0.999 94 I CA -0.459 60.800 61.300 -0.068 0.000 1.124 94 I CB 1.892 39.809 38.000 -0.138 0.000 1.289 94 I HN 0.484 nan 8.210 nan 0.000 0.441 95 T N 5.686 120.240 114.554 -0.002 0.000 2.744 95 T HA 0.342 4.715 4.350 0.038 0.000 0.291 95 T C -0.397 174.321 174.700 0.030 0.000 0.957 95 T CA -0.444 61.667 62.100 0.018 0.000 1.002 95 T CB 1.708 70.592 68.868 0.026 0.000 0.919 95 T HN 0.339 nan 8.240 nan 0.000 0.468 96 V N 3.674 123.607 119.914 0.032 0.000 2.419 96 V HA 0.642 4.784 4.120 0.038 0.000 0.287 96 V C 0.578 176.677 176.094 0.008 0.000 1.017 96 V CA 0.060 62.386 62.300 0.043 0.000 0.844 96 V CB 0.535 32.405 31.823 0.078 0.000 1.011 96 V HN 1.171 nan 8.190 nan 0.000 0.429 97 G N 4.879 113.681 108.800 0.003 0.000 2.393 97 G HA2 0.045 4.027 3.960 0.038 0.000 0.299 97 G HA3 0.045 4.027 3.960 0.038 0.000 0.299 97 G C 1.348 176.249 174.900 0.002 0.000 0.990 97 G CA 0.917 46.012 45.100 -0.009 0.000 1.118 97 G HN 2.579 nan 8.290 nan 0.000 0.513 98 G N -1.359 107.447 108.800 0.011 0.000 2.189 98 G HA2 -0.322 3.660 3.960 0.038 0.000 0.267 98 G HA3 -0.322 3.660 3.960 0.038 0.000 0.267 98 G C 0.567 175.473 174.900 0.011 0.000 0.975 98 G CA 0.668 45.775 45.100 0.012 0.000 0.644 98 G HN 1.307 nan 8.290 nan 0.000 0.537 99 I N 1.964 122.541 120.570 0.010 0.000 2.396 99 I HA 0.470 4.662 4.170 0.038 0.000 0.292 99 I C 0.856 176.980 176.117 0.012 0.000 0.999 99 I CA 0.136 61.442 61.300 0.010 0.000 1.310 99 I CB 1.600 39.606 38.000 0.010 0.000 1.404 99 I HN 0.254 nan 8.210 nan 0.000 0.496 100 T N 3.374 117.934 114.554 0.011 0.000 2.807 100 T HA 0.743 5.116 4.350 0.038 0.000 0.279 100 T C -0.662 174.043 174.700 0.008 0.000 0.993 100 T CA -0.690 61.418 62.100 0.012 0.000 0.970 100 T CB 1.710 70.589 68.868 0.018 0.000 0.950 100 T HN 0.244 nan 8.240 nan 0.000 0.441 101 V N 2.526 122.445 119.914 0.008 0.000 2.760 101 V HA 0.466 4.608 4.120 0.038 0.000 0.309 101 V C 0.199 176.302 176.094 0.014 0.000 1.077 101 V CA -0.885 61.419 62.300 0.006 0.000 0.910 101 V CB 2.525 34.347 31.823 -0.001 0.000 1.008 101 V HN 1.120 nan 8.190 nan 0.000 0.424 102 T N 4.399 118.966 114.554 0.022 0.000 2.779 102 T HA 0.458 4.831 4.350 0.038 0.000 0.296 102 T C -0.382 174.344 174.700 0.042 0.000 0.938 102 T CA 0.128 62.251 62.100 0.038 0.000 1.119 102 T CB 0.749 69.638 68.868 0.036 0.000 0.891 102 T HN 0.647 nan 8.240 nan 0.000 0.526 103 Q N 3.003 122.845 119.800 0.071 0.000 2.345 103 Q HA 0.468 4.831 4.340 0.038 0.000 0.275 103 Q C -1.194 174.905 176.000 0.164 0.000 1.063 103 Q CA -0.721 55.135 55.803 0.088 0.000 0.819 103 Q CB 1.298 30.070 28.738 0.057 0.000 1.356 103 Q HN 0.417 nan 8.270 nan 0.000 0.418 104 M N 4.612 124.278 119.600 0.111 0.000 2.146 104 M HA 0.407 4.910 4.480 0.038 0.000 0.357 104 M C -1.006 175.377 176.300 0.138 0.000 1.261 104 M CA -0.096 55.247 55.300 0.073 0.000 1.106 104 M CB -0.276 32.326 32.600 0.004 0.000 1.612 104 M HN 0.691 nan 8.290 nan 0.000 0.470 105 F N 0.415 120.316 119.950 -0.081 0.000 2.664 105 F HA 0.889 5.439 4.527 0.037 0.000 0.317 105 F C -0.065 175.664 175.800 -0.118 0.000 1.108 105 F CA -1.477 56.463 58.000 -0.101 0.000 0.957 105 F CB 0.891 39.786 39.000 -0.174 0.000 1.365 105 F HN 0.509 nan 8.300 nan 0.000 0.475 106 G N 0.523 109.314 108.800 -0.016 0.000 2.348 106 G HA2 0.481 4.463 3.960 0.038 0.000 0.312 106 G HA3 0.481 4.463 3.960 0.038 0.000 0.312 106 G C -1.380 173.403 174.900 -0.195 0.000 1.126 106 G CA -0.646 44.339 45.100 -0.191 0.000 0.865 106 G HN 0.704 nan 8.290 nan 0.000 0.474 107 E N 1.349 121.202 120.200 -0.579 0.000 2.081 107 E HA 0.262 4.635 4.350 0.038 0.000 0.281 107 E C -0.466 175.852 176.600 -0.471 0.000 0.986 107 E CA -0.407 55.691 56.400 -0.503 0.000 0.796 107 E CB 2.031 31.224 29.700 -0.845 0.000 1.085 107 E HN 0.169 nan 8.360 nan 0.000 0.398 108 V N 3.394 123.177 119.914 -0.217 0.000 2.461 108 V HA 0.067 4.209 4.120 0.038 0.000 0.275 108 V C 1.162 177.143 176.094 -0.188 0.000 1.047 108 V CA 0.271 62.402 62.300 -0.281 0.000 0.955 108 V CB 1.269 32.825 31.823 -0.446 0.000 0.988 108 V HN 0.868 nan 8.190 nan 0.000 0.471 109 T N 0.452 114.894 114.554 -0.186 0.000 3.004 109 T HA 0.338 4.711 4.350 0.038 0.000 0.266 109 T C 0.244 174.790 174.700 -0.258 0.000 0.986 109 T CA -0.197 61.852 62.100 -0.085 0.000 0.902 109 T CB 0.195 69.112 68.868 0.081 0.000 1.118 109 T HN 0.596 nan 8.240 nan 0.000 0.522 110 E N 1.048 120.964 120.200 -0.473 0.000 2.244 110 E HA 0.562 4.935 4.350 0.038 0.000 0.260 110 E C -1.655 174.457 176.600 -0.813 0.000 0.884 110 E CA -0.311 55.549 56.400 -0.901 0.000 0.777 110 E CB 2.209 31.633 29.700 -0.460 0.000 1.197 110 E HN 0.243 nan 8.360 nan 0.000 0.416 111 M N 4.945 123.958 119.600 -0.977 0.000 2.098 111 M HA 0.298 4.801 4.480 0.038 0.000 0.265 111 M C -2.708 173.537 176.300 -0.091 0.000 0.940 111 M CA -2.010 53.008 55.300 -0.470 0.000 1.007 111 M CB 1.922 34.312 32.600 -0.350 0.000 1.823 111 M HN 0.160 nan 8.290 nan 0.000 0.453 112 P HA 0.147 nan 4.420 nan 0.000 0.271 112 P C 0.090 177.563 177.300 0.289 0.000 1.216 112 P CA 0.115 63.362 63.100 0.246 0.000 0.771 112 P CB 1.109 32.945 31.700 0.227 0.000 0.864 113 A N 3.977 126.926 122.820 0.216 0.000 1.948 113 A HA -0.149 4.193 4.320 0.038 0.000 0.220 113 A C 1.108 178.755 177.584 0.104 0.000 1.177 113 A CA 1.305 53.437 52.037 0.159 0.000 0.636 113 A CB -0.856 18.210 19.000 0.110 0.000 0.815 113 A HN 0.558 nan 8.150 nan 0.000 0.449 114 L N 0.452 121.725 121.223 0.083 0.000 2.280 114 L HA 0.477 4.839 4.340 0.038 0.000 0.287 114 L C -1.974 174.889 176.870 -0.011 0.000 1.023 114 L CA -1.825 53.023 54.840 0.013 0.000 0.819 114 L CB 1.669 43.738 42.059 0.016 0.000 1.212 114 L HN -0.018 nan 8.230 nan 0.000 0.420 115 P HA 0.077 nan 4.420 nan 0.000 0.267 115 P C 0.925 178.032 177.300 -0.321 0.000 1.289 115 P CA 0.396 63.315 63.100 -0.301 0.000 0.866 115 P CB 0.140 31.582 31.700 -0.429 0.000 1.309 116 F N -0.700 119.274 119.950 0.040 0.000 2.546 116 F HA 0.027 4.579 4.527 0.041 0.000 0.298 116 F C 2.191 178.061 175.800 0.116 0.000 1.120 116 F CA 0.850 58.881 58.000 0.052 0.000 1.456 116 F CB -0.681 38.379 39.000 0.100 0.000 1.088 116 F HN -0.103 nan 8.300 nan 0.000 0.572 117 M N -0.027 119.657 119.600 0.141 0.000 2.514 117 M HA 0.119 4.622 4.480 0.038 0.000 0.258 117 M C 1.589 177.863 176.300 -0.044 0.000 1.119 117 M CA 1.153 56.479 55.300 0.042 0.000 1.111 117 M CB -0.369 32.242 32.600 0.018 0.000 1.390 117 M HN 0.185 nan 8.290 nan 0.000 0.475 118 L N -2.231 118.956 121.223 -0.060 0.000 2.567 118 L HA 0.556 4.918 4.340 0.038 0.000 0.225 118 L C 0.867 177.650 176.870 -0.146 0.000 1.119 118 L CA -0.161 54.629 54.840 -0.085 0.000 0.871 118 L CB -1.550 40.477 42.059 -0.053 0.000 1.036 118 L HN -0.002 nan 8.230 nan 0.000 0.459 119 A N 0.841 123.533 122.820 -0.215 0.000 2.454 119 A HA 0.338 4.680 4.320 0.038 0.000 0.260 119 A C 0.840 178.124 177.584 -0.500 0.000 1.106 119 A CA -0.291 51.435 52.037 -0.518 0.000 0.780 119 A CB 0.124 18.615 19.000 -0.848 0.000 1.044 119 A HN 0.345 nan 8.150 nan 0.000 0.498 120 E N 1.684 121.518 120.200 -0.610 0.000 2.465 120 E HA 0.138 4.510 4.350 0.038 0.000 0.191 120 E C -0.472 175.724 176.600 -0.673 0.000 1.053 120 E CA 0.271 56.332 56.400 -0.564 0.000 0.869 120 E CB -0.284 29.000 29.700 -0.694 0.000 0.977 120 E HN 0.690 nan 8.360 nan 0.000 0.483 121 F N -2.013 117.551 119.950 -0.642 0.000 2.654 121 F HA 0.528 5.077 4.527 0.036 0.000 0.334 121 F C 0.765 176.240 175.800 -0.541 0.000 1.078 121 F CA -1.150 56.462 58.000 -0.647 0.000 0.986 121 F CB 0.785 39.373 39.000 -0.687 0.000 1.362 121 F HN -0.402 nan 8.300 nan 0.000 0.498 122 D N -0.387 119.906 120.400 -0.178 0.000 2.338 122 D HA 0.298 4.961 4.640 0.038 0.000 0.224 122 D C 0.761 176.869 176.300 -0.320 0.000 0.967 122 D CA 1.048 54.883 54.000 -0.275 0.000 0.896 122 D CB 0.760 41.635 40.800 0.125 0.000 1.028 122 D HN 0.749 nan 8.370 nan 0.000 0.493 123 G N -0.229 108.364 108.800 -0.345 0.000 2.911 123 G HA2 0.521 4.504 3.960 0.038 0.000 0.299 123 G HA3 0.521 4.504 3.960 0.038 0.000 0.299 123 G C -1.635 172.715 174.900 -0.918 0.000 1.283 123 G CA -0.295 44.168 45.100 -1.060 0.000 0.805 123 G HN -0.038 nan 8.290 nan 0.000 0.548 124 V N -0.259 118.886 119.914 -1.281 0.000 2.760 124 V HA 0.547 4.689 4.120 0.038 0.000 0.309 124 V C -0.722 174.994 176.094 -0.631 0.000 1.077 124 V CA -0.633 61.173 62.300 -0.824 0.000 0.910 124 V CB 1.931 33.408 31.823 -0.575 0.000 1.008 124 V HN 0.556 nan 8.190 nan 0.000 0.424 125 V N 3.435 123.020 119.914 -0.547 0.000 2.293 125 V HA 0.516 4.658 4.120 0.038 0.000 0.275 125 V C 0.900 176.888 176.094 -0.176 0.000 1.021 125 V CA -0.406 61.676 62.300 -0.363 0.000 0.815 125 V CB 1.396 32.941 31.823 -0.465 0.000 1.025 125 V HN 1.007 nan 8.190 nan 0.000 0.448 126 G N 5.292 114.058 108.800 -0.057 0.000 2.334 126 G HA2 0.289 4.271 3.960 0.038 0.000 0.261 126 G HA3 0.289 4.271 3.960 0.038 0.000 0.261 126 G C 0.581 175.487 174.900 0.010 0.000 1.257 126 G CA -0.336 44.781 45.100 0.028 0.000 0.935 126 G HN 0.543 nan 8.290 nan 0.000 0.480 127 M N 2.910 122.497 119.600 -0.021 0.000 2.419 127 M HA 0.179 4.682 4.480 0.038 0.000 0.252 127 M C 1.355 177.747 176.300 0.155 0.000 1.143 127 M CA -0.553 54.672 55.300 -0.125 0.000 0.985 127 M CB 0.176 32.515 32.600 -0.436 0.000 1.489 127 M HN 0.516 nan 8.290 nan 0.000 0.484 128 G N -0.043 108.898 108.800 0.235 0.000 2.563 128 G HA2 0.471 4.454 3.960 0.038 0.000 0.283 128 G HA3 0.471 4.454 3.960 0.038 0.000 0.283 128 G C -0.599 174.406 174.900 0.175 0.000 1.309 128 G CA -0.554 44.758 45.100 0.353 0.000 1.022 128 G HN 0.189 nan 8.290 nan 0.000 0.501 129 F N -1.186 118.779 119.950 0.025 0.000 2.378 129 F HA 0.296 4.846 4.527 0.037 0.000 0.319 129 F C 1.727 177.540 175.800 0.022 0.000 1.155 129 F CA -0.479 57.515 58.000 -0.010 0.000 1.157 129 F CB 1.384 40.300 39.000 -0.139 0.000 1.252 129 F HN 0.276 nan 8.300 nan 0.000 0.550 130 I N 0.742 121.443 120.570 0.220 0.000 2.423 130 I HA -0.257 3.935 4.170 0.038 0.000 0.254 130 I C 1.661 177.840 176.117 0.102 0.000 1.151 130 I CA 1.382 62.761 61.300 0.131 0.000 1.421 130 I CB -0.097 37.963 38.000 0.099 0.000 1.079 130 I HN 0.689 nan 8.210 nan 0.000 0.431 131 E N 0.328 120.589 120.200 0.102 0.000 2.204 131 E HA -0.228 4.144 4.350 0.038 0.000 0.195 131 E C 1.672 178.295 176.600 0.039 0.000 0.990 131 E CA 0.942 57.364 56.400 0.037 0.000 0.821 131 E CB 0.004 29.687 29.700 -0.028 0.000 0.750 131 E HN 0.503 nan 8.360 nan 0.000 0.477 132 Q N -0.681 119.164 119.800 0.076 0.000 2.247 132 Q HA 0.300 4.663 4.340 0.038 0.000 0.211 132 Q C -0.120 175.927 176.000 0.078 0.000 0.861 132 Q CA 0.111 55.958 55.803 0.074 0.000 0.949 132 Q CB 0.864 29.663 28.738 0.102 0.000 1.115 132 Q HN 0.138 nan 8.270 nan 0.000 0.507 133 A N 1.622 124.490 122.820 0.080 0.000 2.444 133 A HA 0.290 4.633 4.320 0.038 0.000 0.273 133 A C 0.182 177.789 177.584 0.038 0.000 1.136 133 A CA -0.209 51.870 52.037 0.070 0.000 0.799 133 A CB -0.284 18.760 19.000 0.073 0.000 1.081 133 A HN 0.244 nan 8.150 nan 0.000 0.509 134 I N 2.080 122.664 120.570 0.023 0.000 2.529 134 I HA 0.342 4.534 4.170 0.038 0.000 0.284 134 I C 1.524 177.638 176.117 -0.006 0.000 1.082 134 I CA 1.223 62.520 61.300 -0.006 0.000 1.406 134 I CB 0.821 38.798 38.000 -0.040 0.000 1.405 134 I HN 0.991 nan 8.210 nan 0.000 0.548 135 G N 5.275 114.068 108.800 -0.012 0.000 2.155 135 G HA2 -0.379 3.603 3.960 0.038 0.000 0.257 135 G HA3 -0.379 3.603 3.960 0.038 0.000 0.257 135 G C 0.853 175.752 174.900 -0.001 0.000 0.983 135 G CA 0.569 45.662 45.100 -0.011 0.000 0.676 135 G HN 1.020 nan 8.290 nan 0.000 0.528 136 R N -3.007 117.498 120.500 0.008 0.000 3.847 136 R HA -0.230 4.132 4.340 0.038 0.000 0.304 136 R C 0.677 176.990 176.300 0.022 0.000 1.203 136 R CA 1.510 57.621 56.100 0.018 0.000 0.835 136 R CB -2.911 27.397 30.300 0.013 0.000 1.253 136 R HN 1.836 nan 8.270 nan 0.000 0.516 137 V N -1.128 118.799 119.914 0.022 0.000 2.740 137 V HA 0.253 4.395 4.120 0.038 0.000 0.303 137 V C 1.018 177.136 176.094 0.039 0.000 1.054 137 V CA 0.418 62.732 62.300 0.024 0.000 1.106 137 V CB 1.553 33.387 31.823 0.018 0.000 0.957 137 V HN 0.341 nan 8.190 nan 0.000 0.486 138 T N 6.862 121.438 114.554 0.036 0.000 2.817 138 T HA 0.330 4.703 4.350 0.038 0.000 0.295 138 T C -2.061 172.670 174.700 0.052 0.000 0.958 138 T CA -0.900 61.226 62.100 0.043 0.000 1.157 138 T CB 0.256 69.142 68.868 0.031 0.000 0.898 138 T HN 0.867 nan 8.240 nan 0.000 0.536 139 P HA 0.154 nan 4.420 nan 0.000 0.270 139 P C 1.231 178.573 177.300 0.070 0.000 1.223 139 P CA -0.354 62.791 63.100 0.076 0.000 0.785 139 P CB 0.471 32.229 31.700 0.096 0.000 0.923 140 I N 0.759 121.369 120.570 0.068 0.000 2.335 140 I HA -0.267 3.926 4.170 0.038 0.000 0.251 140 I C 1.745 177.914 176.117 0.086 0.000 1.129 140 I CA 1.479 62.815 61.300 0.060 0.000 1.402 140 I CB -0.162 37.865 38.000 0.045 0.000 1.069 140 I HN 0.220 nan 8.210 nan 0.000 0.424 141 F N 1.921 121.845 119.950 -0.043 0.000 2.186 141 F HA -0.210 4.340 4.527 0.038 0.000 0.299 141 F C 1.890 177.694 175.800 0.006 0.000 1.090 141 F CA 1.814 59.791 58.000 -0.038 0.000 1.307 141 F CB -0.439 38.522 39.000 -0.064 0.000 1.019 141 F HN 0.143 nan 8.300 nan 0.000 0.489 142 D N -0.015 120.398 120.400 0.022 0.000 2.123 142 D HA -0.202 4.461 4.640 0.038 0.000 0.196 142 D C 1.951 178.195 176.300 -0.093 0.000 0.992 142 D CA 1.375 55.346 54.000 -0.049 0.000 0.833 142 D CB -0.458 40.356 40.800 0.024 0.000 0.954 142 D HN 0.203 nan 8.370 nan 0.000 0.455 143 N N 0.108 118.776 118.700 -0.053 0.000 2.166 143 N HA -0.064 4.699 4.740 0.038 0.000 0.186 143 N C 1.909 177.365 175.510 -0.090 0.000 1.019 143 N CA 0.469 53.489 53.050 -0.049 0.000 0.856 143 N CB -0.121 38.358 38.487 -0.013 0.000 0.993 143 N HN 0.287 nan 8.380 nan 0.000 0.426 144 I N 0.492 120.977 120.570 -0.143 0.000 2.286 144 I HA -0.177 4.016 4.170 0.038 0.000 0.245 144 I C 1.677 177.653 176.117 -0.234 0.000 1.104 144 I CA 0.526 61.725 61.300 -0.169 0.000 1.397 144 I CB -0.046 37.854 38.000 -0.167 0.000 1.072 144 I HN 0.013 nan 8.210 nan 0.000 0.417 145 I N 0.406 120.753 120.570 -0.371 0.000 2.286 145 I HA -0.222 3.971 4.170 0.038 0.000 0.248 145 I C 2.541 178.562 176.117 -0.160 0.000 1.115 145 I CA 1.410 62.516 61.300 -0.323 0.000 1.392 145 I CB -1.169 36.587 38.000 -0.408 0.000 1.065 145 I HN 0.104 nan 8.210 nan 0.000 0.418 146 S N 0.561 116.187 115.700 -0.124 0.000 2.507 146 S HA -0.164 4.328 4.470 0.038 0.000 0.235 146 S C 1.696 176.263 174.600 -0.055 0.000 0.988 146 S CA 0.738 58.897 58.200 -0.070 0.000 0.944 146 S CB -0.273 62.897 63.200 -0.050 0.000 0.762 146 S HN 0.667 nan 8.310 nan 0.000 0.526 147 Q N 0.611 120.373 119.800 -0.064 0.000 2.360 147 Q HA 0.266 4.628 4.340 0.038 0.000 0.202 147 Q C 0.983 176.962 176.000 -0.036 0.000 0.915 147 Q CA 0.522 56.299 55.803 -0.042 0.000 0.943 147 Q CB -0.314 28.403 28.738 -0.035 0.000 1.064 147 Q HN 0.315 nan 8.270 nan 0.000 0.511 148 G N 1.647 110.419 108.800 -0.046 0.000 2.356 148 G HA2 -0.307 3.676 3.960 0.038 0.000 0.296 148 G HA3 -0.307 3.676 3.960 0.038 0.000 0.296 148 G C 0.607 175.493 174.900 -0.023 0.000 1.022 148 G CA 0.630 45.711 45.100 -0.033 0.000 0.961 148 G HN 0.691 nan 8.290 nan 0.000 0.510 149 V N -3.256 116.642 119.914 -0.027 0.000 3.085 149 V HA 0.492 4.634 4.120 0.038 0.000 0.245 149 V C 1.535 177.628 176.094 -0.002 0.000 1.114 149 V CA 0.373 62.665 62.300 -0.012 0.000 1.108 149 V CB -0.077 31.739 31.823 -0.011 0.000 0.798 149 V HN 0.339 nan 8.190 nan 0.000 0.471 150 L N 1.476 122.695 121.223 -0.007 0.000 2.426 150 L HA 0.275 4.637 4.340 0.038 0.000 0.271 150 L C 1.708 178.598 176.870 0.033 0.000 1.169 150 L CA 0.003 54.857 54.840 0.024 0.000 0.836 150 L CB 0.732 42.812 42.059 0.035 0.000 1.112 150 L HN 0.172 nan 8.230 nan 0.000 0.465 151 K N 1.161 121.591 120.400 0.049 0.000 2.097 151 K HA -0.104 4.239 4.320 0.038 0.000 0.206 151 K C 0.164 176.794 176.600 0.050 0.000 1.049 151 K CA 1.300 57.614 56.287 0.045 0.000 0.933 151 K CB 0.171 32.701 32.500 0.051 0.000 0.717 151 K HN 0.457 nan 8.250 nan 0.000 0.442 152 E N -0.404 119.841 120.200 0.074 0.000 2.390 152 E HA 0.065 4.437 4.350 0.038 0.000 0.277 152 E C -1.736 174.945 176.600 0.136 0.000 0.939 152 E CA -0.513 55.934 56.400 0.079 0.000 0.769 152 E CB 1.706 31.447 29.700 0.068 0.000 1.251 152 E HN -0.130 nan 8.360 nan 0.000 0.450 153 D N 2.196 122.679 120.400 0.138 0.000 2.994 153 D HA 0.201 4.863 4.640 0.038 0.000 0.240 153 D C -0.859 175.647 176.300 0.343 0.000 1.195 153 D CA 0.001 54.144 54.000 0.238 0.000 0.957 153 D CB -0.424 40.464 40.800 0.147 0.000 1.105 153 D HN 0.222 nan 8.370 nan 0.000 0.477 154 V N -0.874 119.240 119.914 0.335 0.000 3.078 154 V HA 0.882 5.025 4.120 0.038 0.000 0.311 154 V C -0.941 175.224 176.094 0.119 0.000 1.138 154 V CA -1.145 61.211 62.300 0.093 0.000 1.007 154 V CB 1.790 33.590 31.823 -0.038 0.000 1.045 154 V HN 0.074 nan 8.190 nan 0.000 0.432 155 F N 0.081 119.942 119.950 -0.148 0.000 2.613 155 F HA 0.955 5.505 4.527 0.037 0.000 0.310 155 F C -0.458 175.307 175.800 -0.057 0.000 1.085 155 F CA -0.667 57.220 58.000 -0.188 0.000 0.945 155 F CB 1.647 40.353 39.000 -0.489 0.000 1.298 155 F HN 0.575 nan 8.300 nan 0.000 0.455 156 S N 1.160 116.934 115.700 0.123 0.000 2.599 156 S HA 0.773 5.266 4.470 0.038 0.000 0.287 156 S C -1.772 172.773 174.600 -0.092 0.000 1.105 156 S CA -0.598 57.626 58.200 0.040 0.000 0.899 156 S CB 1.741 65.007 63.200 0.110 0.000 1.100 156 S HN 0.505 nan 8.310 nan 0.000 0.482 157 F N 1.904 121.603 119.950 -0.418 0.000 2.518 157 F HA 0.456 5.005 4.527 0.037 0.000 0.323 157 F C -0.812 174.580 175.800 -0.680 0.000 1.129 157 F CA -0.739 56.984 58.000 -0.462 0.000 0.920 157 F CB 1.371 40.087 39.000 -0.473 0.000 1.160 157 F HN 0.591 nan 8.300 nan 0.000 0.440 158 Y N 4.503 124.582 120.300 -0.369 0.000 2.328 158 Y HA 0.562 5.136 4.550 0.039 0.000 0.336 158 Y C -1.957 173.938 175.900 -0.008 0.000 0.960 158 Y CA -1.430 56.573 58.100 -0.161 0.000 1.134 158 Y CB 0.608 39.091 38.460 0.039 0.000 1.166 158 Y HN 0.421 nan 8.280 nan 0.000 0.464 159 Y N 5.297 125.220 120.300 -0.628 0.000 2.328 159 Y HA 0.318 4.891 4.550 0.039 0.000 0.333 159 Y C 0.246 175.657 175.900 -0.815 0.000 0.958 159 Y CA -1.553 56.056 58.100 -0.819 0.000 1.167 159 Y CB 1.238 39.120 38.460 -0.962 0.000 1.151 159 Y HN 0.720 nan 8.280 nan 0.000 0.470 160 N N 1.735 120.108 118.700 -0.546 0.000 2.463 160 N HA 0.333 5.096 4.740 0.038 0.000 0.270 160 N C -0.499 175.018 175.510 0.012 0.000 1.205 160 N CA -0.737 52.121 53.050 -0.321 0.000 0.974 160 N CB 0.769 39.154 38.487 -0.169 0.000 1.197 160 N HN 0.481 nan 8.380 nan 0.000 0.504 161 R N 1.098 121.623 120.500 0.041 0.000 2.438 161 R HA 0.082 4.444 4.340 0.038 0.000 0.287 161 R C -0.841 175.490 176.300 0.052 0.000 1.077 161 R CA -0.265 55.880 56.100 0.076 0.000 1.034 161 R CB 0.403 30.741 30.300 0.063 0.000 0.993 161 R HN 0.499 nan 8.270 nan 0.000 0.459 162 D N 0.530 120.952 120.400 0.037 0.000 2.424 162 D HA 0.053 4.715 4.640 0.038 0.000 0.244 162 D C -0.576 175.722 176.300 -0.004 0.000 1.134 162 D CA 0.765 54.757 54.000 -0.015 0.000 0.881 162 D CB 0.806 41.571 40.800 -0.059 0.000 1.191 162 D HN 0.236 nan 8.370 nan 0.000 0.445 163 S N 1.757 117.450 115.700 -0.012 0.000 2.648 163 S HA 0.312 4.805 4.470 0.038 0.000 0.305 163 S C -0.400 174.189 174.600 -0.019 0.000 1.094 163 S CA -0.790 57.406 58.200 -0.007 0.000 0.983 163 S CB 1.481 64.685 63.200 0.008 0.000 1.101 163 S HN 0.493 nan 8.310 nan 0.000 0.514 169 L N 2.811 124.090 121.223 0.093 0.000 2.513 169 L HA 0.579 4.942 4.340 0.038 0.000 0.272 169 L C 1.427 178.343 176.870 0.077 0.000 1.187 169 L CA 1.317 56.216 54.840 0.099 0.000 0.895 169 L CB 0.363 42.516 42.059 0.156 0.000 1.147 169 L HN 1.061 nan 8.230 nan 0.000 0.483 170 G N 3.142 111.960 108.800 0.030 0.000 2.421 170 G HA2 0.399 4.381 3.960 0.038 0.000 0.217 170 G HA3 0.399 4.381 3.960 0.038 0.000 0.217 170 G C 0.538 175.469 174.900 0.051 0.000 1.143 170 G CA 0.602 45.705 45.100 0.005 0.000 0.784 170 G HN 1.130 nan 8.290 nan 0.000 0.541 171 G N -1.955 106.878 108.800 0.054 0.000 2.322 171 G HA2 0.489 4.472 3.960 0.038 0.000 0.295 171 G HA3 0.489 4.472 3.960 0.038 0.000 0.295 171 G C -2.037 172.938 174.900 0.126 0.000 1.369 171 G CA -0.351 44.775 45.100 0.043 0.000 0.821 171 G HN 0.400 nan 8.290 nan 0.000 0.536 172 Q N -0.613 119.267 119.800 0.134 0.000 2.352 172 Q HA 0.552 4.915 4.340 0.038 0.000 0.270 172 Q C -1.735 174.174 176.000 -0.151 0.000 1.006 172 Q CA -0.709 55.115 55.803 0.035 0.000 0.880 172 Q CB 2.222 31.037 28.738 0.129 0.000 1.392 172 Q HN 0.590 nan 8.270 nan 0.000 0.401 173 I N 2.878 123.237 120.570 -0.353 0.000 2.377 173 I HA 0.454 4.646 4.170 0.038 0.000 0.293 173 I C -0.586 175.342 176.117 -0.315 0.000 0.987 173 I CA -0.990 59.947 61.300 -0.606 0.000 1.185 173 I CB 1.958 39.325 38.000 -1.055 0.000 1.341 173 I HN 0.313 nan 8.210 nan 0.000 0.455 174 V N 7.243 127.048 119.914 -0.180 0.000 2.409 174 V HA 0.383 4.525 4.120 0.038 0.000 0.291 174 V C -0.065 176.032 176.094 0.005 0.000 1.020 174 V CA -0.590 61.692 62.300 -0.030 0.000 0.848 174 V CB 1.522 33.408 31.823 0.106 0.000 0.990 174 V HN 0.455 nan 8.190 nan 0.000 0.430 175 L N 4.663 125.899 121.223 0.021 0.000 2.265 175 L HA 0.711 5.073 4.340 0.038 0.000 0.288 175 L C 1.240 178.232 176.870 0.204 0.000 1.058 175 L CA 0.326 55.262 54.840 0.161 0.000 0.809 175 L CB 0.998 43.149 42.059 0.153 0.000 1.179 175 L HN 0.925 nan 8.230 nan 0.000 0.429 176 G N 1.933 110.902 108.800 0.282 0.000 2.179 176 G HA2 -0.027 3.955 3.960 0.038 0.000 0.220 176 G HA3 -0.027 3.955 3.960 0.038 0.000 0.220 176 G C 0.219 175.206 174.900 0.145 0.000 0.990 176 G CA -0.201 45.023 45.100 0.206 0.000 0.646 176 G HN 1.209 nan 8.290 nan 0.000 0.517 177 G N -1.638 107.246 108.800 0.139 0.000 2.364 177 G HA2 0.700 4.682 3.960 0.038 0.000 0.286 177 G HA3 0.700 4.682 3.960 0.038 0.000 0.286 177 G C -0.965 174.033 174.900 0.162 0.000 1.241 177 G CA 0.770 45.945 45.100 0.126 0.000 0.887 177 G HN 1.155 nan 8.290 nan 0.000 0.484 178 S N -0.726 115.109 115.700 0.225 0.000 2.661 178 S HA 0.658 5.151 4.470 0.038 0.000 0.285 178 S C -1.917 172.879 174.600 0.328 0.000 1.138 178 S CA -0.482 57.947 58.200 0.382 0.000 0.855 178 S CB 2.115 65.607 63.200 0.485 0.000 1.136 178 S HN 0.686 nan 8.310 nan 0.000 0.484 179 D N 1.291 121.899 120.400 0.347 0.000 2.461 179 D HA 0.423 5.086 4.640 0.038 0.000 0.240 179 D C -1.977 174.233 176.300 -0.149 0.000 1.094 179 D CA -2.245 51.825 54.000 0.117 0.000 0.868 179 D CB 1.521 42.430 40.800 0.182 0.000 1.062 179 D HN 0.019 nan 8.370 nan 0.000 0.530 180 P HA -0.111 nan 4.420 nan 0.000 0.225 180 P C 1.109 177.957 177.300 -0.754 0.000 1.148 180 P CA 0.671 63.243 63.100 -0.880 0.000 0.779 180 P CB 0.407 31.779 31.700 -0.546 0.000 0.780 181 Q N -1.067 118.393 119.800 -0.566 0.000 2.364 181 Q HA -0.135 4.227 4.340 0.038 0.000 0.207 181 Q C 1.027 176.576 176.000 -0.751 0.000 0.970 181 Q CA 1.344 56.771 55.803 -0.627 0.000 0.888 181 Q CB -0.802 27.543 28.738 -0.655 0.000 0.951 181 Q HN 0.616 nan 8.270 nan 0.000 0.469 182 H N -1.680 117.132 119.070 -0.431 0.000 2.672 182 H HA 0.154 4.733 4.556 0.038 0.000 0.277 182 H C -0.615 174.570 175.328 -0.239 0.000 1.074 182 H CA -0.397 55.389 56.048 -0.437 0.000 1.173 182 H CB 0.449 29.826 29.762 -0.641 0.000 1.558 182 H HN 0.156 nan 8.280 nan 0.000 0.539 183 Y N -0.712 119.365 120.300 -0.371 0.000 2.581 183 Y HA 0.496 5.068 4.550 0.037 0.000 0.345 183 Y C -1.070 174.669 175.900 -0.269 0.000 1.036 183 Y CA -1.584 56.324 58.100 -0.320 0.000 1.042 183 Y CB 1.297 39.425 38.460 -0.554 0.000 1.289 183 Y HN 0.029 nan 8.280 nan 0.000 0.471 184 E N 1.311 121.476 120.200 -0.058 0.000 2.263 184 E HA 0.685 5.057 4.350 0.038 0.000 0.264 184 E C 0.241 176.829 176.600 -0.021 0.000 0.923 184 E CA -0.898 55.439 56.400 -0.106 0.000 0.802 184 E CB 2.125 31.782 29.700 -0.072 0.000 1.228 184 E HN 1.381 nan 8.360 nan 0.000 0.417 185 G N 1.778 110.544 108.800 -0.057 0.000 2.562 185 G HA2 -0.285 3.698 3.960 0.038 0.000 0.250 185 G HA3 -0.285 3.698 3.960 0.038 0.000 0.250 185 G C -0.822 174.044 174.900 -0.056 0.000 1.269 185 G CA 0.057 45.136 45.100 -0.036 0.000 0.919 185 G HN 0.743 nan 8.290 nan 0.000 0.574 186 N N -0.943 117.676 118.700 -0.137 0.000 2.292 186 N HA 0.648 5.410 4.740 0.038 0.000 0.303 186 N C -0.479 174.732 175.510 -0.499 0.000 1.140 186 N CA -0.750 52.161 53.050 -0.231 0.000 0.788 186 N CB 1.137 39.542 38.487 -0.137 0.000 1.361 186 N HN 0.394 nan 8.380 nan 0.000 0.489 187 F N 0.965 120.701 119.950 -0.357 0.000 2.553 187 F HA 0.142 4.691 4.527 0.037 0.000 0.356 187 F C 0.641 176.011 175.800 -0.717 0.000 1.142 187 F CA 0.536 58.196 58.000 -0.567 0.000 1.322 187 F CB 0.263 38.818 39.000 -0.741 0.000 1.126 187 F HN 0.374 nan 8.300 nan 0.000 0.599 188 H N 1.071 120.112 119.070 -0.049 0.000 2.538 188 H HA 0.458 5.037 4.556 0.037 0.000 0.353 188 H C -1.310 173.906 175.328 -0.186 0.000 1.109 188 H CA -0.768 55.289 56.048 0.015 0.000 1.192 188 H CB 1.181 31.029 29.762 0.143 0.000 1.555 188 H HN 0.416 nan 8.280 nan 0.000 0.518 189 Y N 1.474 121.878 120.300 0.173 0.000 2.487 189 Y HA 0.496 5.069 4.550 0.038 0.000 0.337 189 Y C -0.516 175.411 175.900 0.046 0.000 1.076 189 Y CA -1.020 57.088 58.100 0.014 0.000 1.115 189 Y CB 1.187 39.620 38.460 -0.045 0.000 1.235 189 Y HN 0.397 nan 8.280 nan 0.000 0.468 190 I N 2.561 123.205 120.570 0.124 0.000 2.466 190 I HA 0.291 4.484 4.170 0.038 0.000 0.289 190 I C -0.731 175.432 176.117 0.077 0.000 1.026 190 I CA -0.807 60.552 61.300 0.099 0.000 1.078 190 I CB 1.163 39.213 38.000 0.084 0.000 1.249 190 I HN 0.511 nan 8.210 nan 0.000 0.429 191 N N 5.792 124.535 118.700 0.072 0.000 2.518 191 N HA 0.321 5.084 4.740 0.038 0.000 0.266 191 N C -0.285 175.253 175.510 0.047 0.000 1.196 191 N CA -0.330 52.753 53.050 0.055 0.000 0.947 191 N CB 0.900 39.408 38.487 0.035 0.000 1.098 191 N HN 0.466 nan 8.380 nan 0.000 0.450 192 L N 2.333 123.585 121.223 0.048 0.000 2.485 192 L HA 0.015 4.377 4.340 0.038 0.000 0.275 192 L C 1.956 178.816 176.870 -0.017 0.000 1.207 192 L CA -0.123 54.729 54.840 0.020 0.000 0.855 192 L CB 0.333 42.372 42.059 -0.034 0.000 1.114 192 L HN 0.530 nan 8.230 nan 0.000 0.485 193 I N 1.484 122.041 120.570 -0.022 0.000 2.208 193 I HA -0.229 3.963 4.170 0.038 0.000 0.245 193 I C 0.922 177.002 176.117 -0.062 0.000 1.097 193 I CA 1.598 62.880 61.300 -0.030 0.000 1.363 193 I CB -0.200 37.788 38.000 -0.020 0.000 1.051 193 I HN 0.692 nan 8.210 nan 0.000 0.413 194 K N -1.417 118.917 120.400 -0.110 0.000 2.575 194 K HA 0.331 4.673 4.320 0.038 0.000 0.279 194 K C -0.604 175.824 176.600 -0.286 0.000 0.969 194 K CA -0.768 55.427 56.287 -0.154 0.000 0.868 194 K CB 1.261 33.681 32.500 -0.134 0.000 1.457 194 K HN -0.312 nan 8.250 nan 0.000 0.426 195 T N -0.462 113.897 114.554 -0.325 0.000 2.900 195 T HA 0.414 4.786 4.350 0.038 0.000 0.307 195 T C 1.106 175.337 174.700 -0.782 0.000 1.065 195 T CA 1.827 63.573 62.100 -0.589 0.000 1.105 195 T CB 0.100 68.764 68.868 -0.338 0.000 0.979 195 T HN 1.048 nan 8.240 nan 0.000 0.544 196 G N 1.330 109.184 108.800 -1.576 0.000 2.253 196 G HA2 -0.104 3.879 3.960 0.038 0.000 0.209 196 G HA3 -0.104 3.879 3.960 0.038 0.000 0.209 196 G C 0.031 174.486 174.900 -0.743 0.000 0.997 196 G CA 0.057 44.573 45.100 -0.972 0.000 0.640 196 G HN 1.285 nan 8.290 nan 0.000 0.496 197 V N 0.241 119.653 119.914 -0.837 0.000 2.891 197 V HA 0.662 4.805 4.120 0.038 0.000 0.304 197 V C -1.098 174.870 176.094 -0.211 0.000 1.171 197 V CA -1.113 61.011 62.300 -0.292 0.000 0.943 197 V CB 1.226 32.987 31.823 -0.103 0.000 1.037 197 V HN 0.426 nan 8.190 nan 0.000 0.427 198 W N 5.446 126.884 121.300 0.230 0.000 1.564 198 W HA 0.473 5.156 4.660 0.038 0.000 0.480 198 W C 0.478 177.079 176.519 0.138 0.000 0.699 198 W CA 0.031 57.530 57.345 0.256 0.000 1.985 198 W CB 0.099 29.754 29.460 0.324 0.000 1.738 198 W HN 0.613 nan 8.180 nan 0.000 0.218 199 Q N 3.101 123.038 119.800 0.228 0.000 2.331 199 Q HA 0.567 4.929 4.340 0.038 0.000 0.272 199 Q C -0.565 175.492 176.000 0.094 0.000 1.062 199 Q CA -0.770 55.119 55.803 0.144 0.000 0.806 199 Q CB 1.903 30.694 28.738 0.088 0.000 1.312 199 Q HN 0.456 nan 8.270 nan 0.000 0.431 200 I N -0.719 119.900 120.570 0.080 0.000 3.067 200 I HA 0.594 4.786 4.170 0.038 0.000 0.312 200 I C -0.791 175.347 176.117 0.035 0.000 1.073 200 I CA -1.253 60.079 61.300 0.053 0.000 1.016 200 I CB 2.027 40.060 38.000 0.055 0.000 1.227 200 I HN 0.524 nan 8.210 nan 0.000 0.456 201 Q N 2.697 122.511 119.800 0.022 0.000 2.314 201 Q HA 0.445 4.808 4.340 0.038 0.000 0.258 201 Q C -0.985 175.012 176.000 -0.005 0.000 0.954 201 Q CA 0.072 55.881 55.803 0.010 0.000 0.890 201 Q CB 1.265 30.002 28.738 -0.003 0.000 1.210 201 Q HN 0.746 nan 8.270 nan 0.000 0.410 202 M N 3.563 123.152 119.600 -0.018 0.000 2.311 202 M HA 0.361 4.863 4.480 0.038 0.000 0.325 202 M C -0.524 175.737 176.300 -0.064 0.000 1.061 202 M CA -0.106 55.166 55.300 -0.046 0.000 0.957 202 M CB 1.190 33.730 32.600 -0.101 0.000 1.646 202 M HN 0.634 nan 8.290 nan 0.000 0.434 203 K N 2.695 123.037 120.400 -0.097 0.000 2.374 203 K HA 0.445 4.787 4.320 0.038 0.000 0.196 203 K C 0.048 176.607 176.600 -0.069 0.000 1.023 203 K CA 0.050 56.243 56.287 -0.157 0.000 1.103 203 K CB 0.586 32.805 32.500 -0.468 0.000 0.848 203 K HN 0.897 nan 8.250 nan 0.000 0.528 204 G N 0.052 108.827 108.800 -0.042 0.000 2.337 204 G HA2 0.122 4.105 3.960 0.038 0.000 0.310 204 G HA3 0.122 4.105 3.960 0.038 0.000 0.310 204 G C -1.804 173.015 174.900 -0.135 0.000 1.534 204 G CA -1.043 44.028 45.100 -0.048 0.000 0.982 204 G HN -0.110 nan 8.290 nan 0.000 0.672 205 V N 0.818 120.602 119.914 -0.218 0.000 2.525 205 V HA 0.723 4.865 4.120 0.038 0.000 0.299 205 V C 0.124 176.051 176.094 -0.278 0.000 1.034 205 V CA -0.732 61.325 62.300 -0.405 0.000 0.863 205 V CB 1.701 33.148 31.823 -0.627 0.000 0.999 205 V HN 0.976 nan 8.190 nan 0.000 0.423 206 S N 3.355 118.877 115.700 -0.296 0.000 2.509 206 S HA 0.711 5.204 4.470 0.038 0.000 0.297 206 S C -0.390 174.091 174.600 -0.197 0.000 1.118 206 S CA -0.696 57.389 58.200 -0.191 0.000 1.074 206 S CB 2.058 65.172 63.200 -0.143 0.000 1.038 206 S HN 0.447 nan 8.310 nan 0.000 0.498 207 V N 3.010 122.850 119.914 -0.123 0.000 2.334 207 V HA 0.665 4.808 4.120 0.038 0.000 0.281 207 V C 1.039 177.103 176.094 -0.050 0.000 1.016 207 V CA 0.544 62.791 62.300 -0.088 0.000 0.832 207 V CB 0.021 31.802 31.823 -0.070 0.000 0.999 207 V HN 1.266 nan 8.190 nan 0.000 0.439 208 G N 5.369 114.149 108.800 -0.033 0.000 2.720 208 G HA2 -0.327 3.655 3.960 0.038 0.000 0.293 208 G HA3 -0.327 3.655 3.960 0.038 0.000 0.293 208 G C 1.017 175.896 174.900 -0.035 0.000 1.256 208 G CA 0.830 45.917 45.100 -0.020 0.000 0.974 208 G HN 0.884 nan 8.290 nan 0.000 0.551 209 S N 0.036 115.715 115.700 -0.035 0.000 2.604 209 S HA 0.451 4.944 4.470 0.038 0.000 0.235 209 S C 0.839 175.413 174.600 -0.043 0.000 1.043 209 S CA 1.158 59.334 58.200 -0.040 0.000 0.997 209 S CB -0.130 63.051 63.200 -0.031 0.000 0.956 209 S HN 1.726 nan 8.310 nan 0.000 0.535 210 S N 1.563 117.240 115.700 -0.039 0.000 2.508 210 S HA 0.463 4.955 4.470 0.038 0.000 0.284 210 S C -0.250 174.323 174.600 -0.046 0.000 1.192 210 S CA -0.476 57.703 58.200 -0.035 0.000 1.070 210 S CB 1.242 64.427 63.200 -0.025 0.000 1.004 210 S HN 0.167 nan 8.310 nan 0.000 0.493 211 T N 4.097 118.628 114.554 -0.039 0.000 2.855 211 T HA 0.235 4.608 4.350 0.038 0.000 0.290 211 T C 1.174 175.855 174.700 -0.030 0.000 0.941 211 T CA -0.547 61.526 62.100 -0.044 0.000 1.030 211 T CB -0.493 68.361 68.868 -0.025 0.000 0.935 211 T HN 0.655 nan 8.240 nan 0.000 0.564 212 L N 1.363 122.564 121.223 -0.036 0.000 2.307 212 L HA 0.396 4.759 4.340 0.038 0.000 0.211 212 L C 0.149 177.025 176.870 0.009 0.000 1.099 212 L CA 0.734 55.567 54.840 -0.013 0.000 0.816 212 L CB -0.386 41.666 42.059 -0.013 0.000 0.952 212 L HN 0.276 nan 8.230 nan 0.000 0.455 213 L N -0.414 120.813 121.223 0.007 0.000 2.319 213 L HA 0.320 4.682 4.340 0.038 0.000 0.267 213 L C 0.847 177.752 176.870 0.058 0.000 1.011 213 L CA -0.801 54.083 54.840 0.073 0.000 0.818 213 L CB 0.992 43.157 42.059 0.176 0.000 1.316 213 L HN 0.330 nan 8.230 nan 0.000 0.432 214 c N 0.959 119.637 118.600 0.130 0.000 4.365 214 c HA -0.151 4.441 4.570 0.038 0.000 0.299 214 c C 1.839 175.953 174.090 0.040 0.000 1.409 214 c CA 0.672 57.066 56.329 0.108 0.000 2.007 214 c CB -1.707 40.839 42.510 0.060 0.000 1.264 214 c HN 0.993 nan 8.230 nan 0.000 0.777 215 E N 0.053 120.276 120.200 0.039 0.000 2.160 215 E HA -0.172 4.200 4.350 0.038 0.000 0.195 215 E C 0.974 177.583 176.600 0.015 0.000 0.991 215 E CA 1.654 58.066 56.400 0.020 0.000 0.810 215 E CB -0.063 29.649 29.700 0.020 0.000 0.742 215 E HN 0.784 nan 8.360 nan 0.000 0.466 216 D N -0.205 120.209 120.400 0.023 0.000 2.643 216 D HA 0.214 4.877 4.640 0.038 0.000 0.244 216 D C 0.223 176.532 176.300 0.015 0.000 1.257 216 D CA 0.292 54.301 54.000 0.016 0.000 0.831 216 D CB 0.737 41.549 40.800 0.019 0.000 1.043 216 D HN 0.146 nan 8.370 nan 0.000 0.488 217 G N 0.826 109.633 108.800 0.012 0.000 2.716 217 G HA2 -0.096 3.887 3.960 0.038 0.000 0.686 217 G HA3 -0.096 3.887 3.960 0.038 0.000 0.686 217 G C 0.074 175.005 174.900 0.052 0.000 1.337 217 G CA -0.612 44.494 45.100 0.010 0.000 0.829 217 G HN 0.499 nan 8.290 nan 0.000 0.599 218 c N 0.113 118.751 118.600 0.063 0.000 3.293 218 c HA 0.897 5.490 4.570 0.038 0.000 0.362 218 c C -0.094 174.066 174.090 0.118 0.000 1.539 218 c CA -1.365 55.046 56.329 0.137 0.000 1.201 218 c CB 0.905 43.581 42.510 0.276 0.000 1.770 218 c HN 1.149 nan 8.230 nan 0.000 0.440 219 L N 1.356 122.688 121.223 0.182 0.000 2.334 219 L HA 0.795 5.158 4.340 0.038 0.000 0.272 219 L C 0.159 177.144 176.870 0.190 0.000 1.020 219 L CA -0.537 54.387 54.840 0.140 0.000 0.812 219 L CB 1.623 43.752 42.059 0.116 0.000 1.264 219 L HN 1.062 nan 8.230 nan 0.000 0.439 220 A N 3.005 125.892 122.820 0.113 0.000 2.411 220 A HA 0.591 4.933 4.320 0.038 0.000 0.285 220 A C -1.151 176.484 177.584 0.085 0.000 1.129 220 A CA -0.357 51.734 52.037 0.091 0.000 0.736 220 A CB 1.129 20.099 19.000 -0.050 0.000 1.186 220 A HN 0.670 nan 8.150 nan 0.000 0.445 221 L N 3.564 124.856 121.223 0.114 0.000 2.276 221 L HA 0.502 4.865 4.340 0.038 0.000 0.286 221 L C -0.607 176.332 176.870 0.115 0.000 1.061 221 L CA -0.536 54.386 54.840 0.137 0.000 0.807 221 L CB 1.359 43.504 42.059 0.143 0.000 1.177 221 L HN 0.459 nan 8.230 nan 0.000 0.429 222 V N 3.989 124.007 119.914 0.173 0.000 2.339 222 V HA 0.196 4.338 4.120 0.038 0.000 0.261 222 V C -0.363 175.832 176.094 0.168 0.000 1.058 222 V CA -0.333 62.062 62.300 0.159 0.000 0.897 222 V CB 0.764 32.696 31.823 0.182 0.000 1.052 222 V HN 0.608 nan 8.190 nan 0.000 0.480 223 D N 3.509 123.954 120.400 0.075 0.000 2.461 223 D HA 0.216 4.879 4.640 0.038 0.000 0.240 223 D C 1.372 177.637 176.300 -0.058 0.000 1.094 223 D CA -0.121 53.888 54.000 0.015 0.000 0.868 223 D CB 1.852 42.687 40.800 0.060 0.000 1.062 223 D HN 0.593 nan 8.370 nan 0.000 0.530 224 T N -0.190 114.219 114.554 -0.240 0.000 3.007 224 T HA -0.008 4.365 4.350 0.038 0.000 0.270 224 T C 1.632 176.318 174.700 -0.023 0.000 1.107 224 T CA 0.711 62.623 62.100 -0.314 0.000 1.118 224 T CB 0.030 68.268 68.868 -1.050 0.000 0.889 224 T HN 0.304 nan 8.240 nan 0.000 0.506 225 G N 0.488 109.255 108.800 -0.055 0.000 3.233 225 G HA2 0.552 4.535 3.960 0.038 0.000 0.227 225 G HA3 0.552 4.535 3.960 0.038 0.000 0.227 225 G C 0.314 175.204 174.900 -0.017 0.000 1.175 225 G CA -0.005 45.073 45.100 -0.037 0.000 0.781 225 G HN 0.824 nan 8.290 nan 0.000 0.542 226 A N -0.350 122.476 122.820 0.010 0.000 2.324 226 A HA 0.690 5.033 4.320 0.038 0.000 0.330 226 A C 1.169 178.726 177.584 -0.045 0.000 1.165 226 A CA -0.229 51.805 52.037 -0.005 0.000 0.813 226 A CB 1.431 20.456 19.000 0.041 0.000 1.197 226 A HN 0.063 nan 8.150 nan 0.000 0.484 227 S N 0.234 115.786 115.700 -0.246 0.000 2.395 227 S HA 0.078 4.571 4.470 0.038 0.000 0.225 227 S C 0.029 174.404 174.600 -0.375 0.000 1.027 227 S CA 1.278 59.188 58.200 -0.484 0.000 0.965 227 S CB -0.313 62.164 63.200 -1.205 0.000 0.812 227 S HN 0.675 nan 8.310 nan 0.000 0.482 228 Y N -0.234 120.139 120.300 0.120 0.000 2.650 228 Y HA 0.580 5.155 4.550 0.041 0.000 0.331 228 Y C 0.072 176.063 175.900 0.151 0.000 1.082 228 Y CA -1.908 56.279 58.100 0.144 0.000 1.171 228 Y CB 0.269 38.796 38.460 0.111 0.000 1.326 228 Y HN -0.107 nan 8.280 nan 0.000 0.513 229 I N 1.827 122.618 120.570 0.368 0.000 2.474 229 I HA 0.313 4.505 4.170 0.038 0.000 0.287 229 I C -0.062 176.250 176.117 0.326 0.000 1.048 229 I CA 0.132 61.599 61.300 0.279 0.000 1.383 229 I CB 0.685 38.836 38.000 0.253 0.000 1.412 229 I HN 0.676 nan 8.210 nan 0.000 0.531 230 S N 4.109 119.978 115.700 0.281 0.000 2.599 230 S HA 0.933 5.426 4.470 0.038 0.000 0.287 230 S C -0.485 174.140 174.600 0.042 0.000 1.105 230 S CA -0.682 57.632 58.200 0.190 0.000 0.899 230 S CB 2.174 65.474 63.200 0.168 0.000 1.100 230 S HN 0.794 nan 8.310 nan 0.000 0.482 231 G N 0.523 109.138 108.800 -0.308 0.000 2.798 231 G HA2 0.644 4.626 3.960 0.038 0.000 0.286 231 G HA3 0.644 4.626 3.960 0.038 0.000 0.286 231 G C -0.342 174.246 174.900 -0.521 0.000 1.389 231 G CA -0.401 44.121 45.100 -0.964 0.000 0.894 231 G HN 1.382 nan 8.290 nan 0.000 0.488 232 S N -0.962 114.425 115.700 -0.521 0.000 2.580 232 S HA 0.157 4.650 4.470 0.038 0.000 0.266 232 S C 1.536 176.028 174.600 -0.181 0.000 1.354 232 S CA 0.859 58.910 58.200 -0.248 0.000 1.008 232 S CB 0.771 63.857 63.200 -0.191 0.000 0.898 232 S HN 0.588 nan 8.310 nan 0.000 0.555 233 T N 2.138 116.644 114.554 -0.079 0.000 2.653 233 T HA -0.193 4.180 4.350 0.038 0.000 0.268 233 T C 2.253 176.930 174.700 -0.038 0.000 1.035 233 T CA 2.222 64.305 62.100 -0.027 0.000 1.154 233 T CB -0.995 67.875 68.868 0.004 0.000 0.862 233 T HN 0.940 nan 8.240 nan 0.000 0.441 234 S N 1.237 116.906 115.700 -0.051 0.000 2.383 234 S HA -0.071 4.421 4.470 0.038 0.000 0.227 234 S C 2.325 176.890 174.600 -0.058 0.000 1.026 234 S CA 1.287 59.465 58.200 -0.037 0.000 0.981 234 S CB -0.569 62.618 63.200 -0.021 0.000 0.818 234 S HN 0.388 nan 8.310 nan 0.000 0.472 235 S N 2.114 117.741 115.700 -0.122 0.000 2.368 235 S HA 0.039 4.532 4.470 0.038 0.000 0.225 235 S C 1.831 176.351 174.600 -0.132 0.000 1.030 235 S CA 1.268 59.391 58.200 -0.129 0.000 0.999 235 S CB -0.449 62.540 63.200 -0.352 0.000 0.844 235 S HN 0.413 nan 8.310 nan 0.000 0.459 236 I N 2.108 122.558 120.570 -0.201 0.000 2.252 236 I HA -0.120 4.073 4.170 0.038 0.000 0.245 236 I C 2.345 178.345 176.117 -0.196 0.000 1.102 236 I CA 1.176 62.365 61.300 -0.185 0.000 1.385 236 I CB -1.602 36.309 38.000 -0.148 0.000 1.064 236 I HN 0.377 nan 8.210 nan 0.000 0.414 237 E N 1.120 121.271 120.200 -0.082 0.000 2.065 237 E HA -0.272 4.100 4.350 0.038 0.000 0.201 237 E C 2.141 178.701 176.600 -0.066 0.000 1.016 237 E CA 1.706 58.085 56.400 -0.035 0.000 0.818 237 E CB -0.165 29.552 29.700 0.029 0.000 0.749 237 E HN 0.545 nan 8.360 nan 0.000 0.453 238 K N 0.316 120.689 120.400 -0.045 0.000 2.057 238 K HA -0.132 4.211 4.320 0.038 0.000 0.206 238 K C 2.224 178.800 176.600 -0.041 0.000 1.050 238 K CA 0.734 57.006 56.287 -0.025 0.000 0.935 238 K CB -0.209 32.294 32.500 0.006 0.000 0.715 238 K HN 0.011 nan 8.250 nan 0.000 0.439 239 L N 1.277 122.469 121.223 -0.050 0.000 2.012 239 L HA -0.170 4.193 4.340 0.038 0.000 0.210 239 L C 2.120 178.910 176.870 -0.133 0.000 1.073 239 L CA 1.824 56.626 54.840 -0.063 0.000 0.748 239 L CB -0.420 41.626 42.059 -0.022 0.000 0.891 239 L HN 0.182 nan 8.230 nan 0.000 0.431 240 M N -0.693 118.759 119.600 -0.247 0.000 2.117 240 M HA -0.208 4.294 4.480 0.038 0.000 0.262 240 M C 2.219 178.441 176.300 -0.131 0.000 1.065 240 M CA 1.777 56.889 55.300 -0.313 0.000 1.114 240 M CB -1.338 30.784 32.600 -0.798 0.000 1.361 240 M HN 0.485 nan 8.290 nan 0.000 0.408 241 E N 0.403 120.552 120.200 -0.085 0.000 2.070 241 E HA -0.196 4.177 4.350 0.038 0.000 0.197 241 E C 1.943 178.531 176.600 -0.019 0.000 1.004 241 E CA 1.693 58.078 56.400 -0.024 0.000 0.805 241 E CB 0.008 29.701 29.700 -0.011 0.000 0.744 241 E HN 0.427 nan 8.360 nan 0.000 0.451 242 A N 0.900 123.702 122.820 -0.029 0.000 1.972 242 A HA -0.109 4.233 4.320 0.038 0.000 0.219 242 A C 2.164 179.741 177.584 -0.011 0.000 1.169 242 A CA 1.151 53.177 52.037 -0.019 0.000 0.635 242 A CB -0.465 18.519 19.000 -0.026 0.000 0.810 242 A HN 0.350 nan 8.150 nan 0.000 0.446 243 L N -1.499 119.714 121.223 -0.016 0.000 2.492 243 L HA 0.183 4.546 4.340 0.038 0.000 0.223 243 L C 1.686 178.574 176.870 0.030 0.000 1.132 243 L CA 0.499 55.350 54.840 0.019 0.000 0.850 243 L CB -0.336 41.743 42.059 0.034 0.000 0.966 243 L HN 0.560 nan 8.230 nan 0.000 0.454 244 G N 0.567 109.378 108.800 0.017 0.000 2.147 244 G HA2 -0.269 3.713 3.960 0.038 0.000 0.244 244 G HA3 -0.269 3.713 3.960 0.038 0.000 0.244 244 G C 0.334 175.263 174.900 0.048 0.000 1.005 244 G CA 0.120 45.237 45.100 0.029 0.000 0.713 244 G HN 0.507 nan 8.290 nan 0.000 0.515 245 A N -0.368 122.483 122.820 0.051 0.000 2.354 245 A HA 0.728 5.071 4.320 0.038 0.000 0.269 245 A C 0.472 178.152 177.584 0.160 0.000 1.109 245 A CA 0.210 52.305 52.037 0.097 0.000 0.800 245 A CB 0.623 19.669 19.000 0.075 0.000 1.045 245 A HN 0.430 nan 8.150 nan 0.000 0.489 246 K N 0.802 121.315 120.400 0.187 0.000 2.318 246 K HA 0.377 4.719 4.320 0.038 0.000 0.249 246 K C -0.740 175.947 176.600 0.145 0.000 0.942 246 K CA -1.010 55.385 56.287 0.179 0.000 0.808 246 K CB 1.889 34.437 32.500 0.081 0.000 1.189 246 K HN 0.581 nan 8.250 nan 0.000 0.428 247 K N 2.700 123.093 120.400 -0.013 0.000 2.412 247 K HA 0.027 4.370 4.320 0.038 0.000 0.284 247 K C 0.713 177.209 176.600 -0.174 0.000 1.046 247 K CA 0.397 56.482 56.287 -0.336 0.000 0.999 247 K CB 0.499 32.732 32.500 -0.444 0.000 0.941 247 K HN 0.500 nan 8.250 nan 0.000 0.474 248 R N 3.072 123.482 120.500 -0.150 0.000 2.094 248 R HA 0.035 4.398 4.340 0.038 0.000 0.214 248 R C 0.646 176.858 176.300 -0.146 0.000 1.174 248 R CA 1.257 57.305 56.100 -0.087 0.000 0.919 248 R CB -0.058 30.230 30.300 -0.021 0.000 0.795 248 R HN 0.601 nan 8.270 nan 0.000 0.465 249 L N -2.497 118.613 121.223 -0.189 0.000 2.678 249 L HA 0.148 4.510 4.340 0.038 0.000 0.187 249 L C 1.726 178.294 176.870 -0.504 0.000 1.073 249 L CA 0.844 55.442 54.840 -0.403 0.000 0.883 249 L CB -0.685 41.073 42.059 -0.502 0.000 1.501 249 L HN 0.177 nan 8.230 nan 0.000 0.488 250 F N -0.205 119.700 119.950 -0.076 0.000 2.559 250 F HA 0.213 4.748 4.527 0.013 0.000 0.286 250 F C 0.511 176.234 175.800 -0.127 0.000 1.108 250 F CA -0.099 57.859 58.000 -0.070 0.000 1.436 250 F CB 0.475 39.466 39.000 -0.015 0.000 1.130 250 F HN -0.005 nan 8.300 nan 0.000 0.584 251 D N -2.131 118.272 120.400 0.005 0.000 2.531 251 D HA 0.209 4.871 4.640 0.038 0.000 0.244 251 D C -1.254 174.925 176.300 -0.202 0.000 1.090 251 D CA -0.566 53.362 54.000 -0.121 0.000 0.989 251 D CB 1.264 42.066 40.800 0.002 0.000 1.433 251 D HN -0.197 nan 8.370 nan 0.000 0.492 252 Y N 0.140 120.373 120.300 -0.111 0.000 2.335 252 Y HA 0.362 4.935 4.550 0.039 0.000 0.331 252 Y C 0.714 176.610 175.900 -0.007 0.000 1.094 252 Y CA -0.282 57.782 58.100 -0.059 0.000 1.253 252 Y CB 0.924 39.340 38.460 -0.075 0.000 1.203 252 Y HN 0.012 nan 8.280 nan 0.000 0.508 253 V N 1.149 121.168 119.914 0.175 0.000 3.040 253 V HA 0.908 5.051 4.120 0.038 0.000 0.312 253 V C -1.108 175.060 176.094 0.123 0.000 1.115 253 V CA -0.999 61.380 62.300 0.133 0.000 0.998 253 V CB 1.726 33.605 31.823 0.093 0.000 1.042 253 V HN 0.433 nan 8.190 nan 0.000 0.433 254 V N 1.411 121.391 119.914 0.109 0.000 2.914 254 V HA 0.501 4.643 4.120 0.038 0.000 0.314 254 V C 0.054 176.194 176.094 0.076 0.000 1.084 254 V CA -1.115 61.238 62.300 0.088 0.000 0.963 254 V CB 2.136 34.013 31.823 0.090 0.000 1.025 254 V HN 0.987 nan 8.190 nan 0.000 0.432 255 K N 0.808 121.244 120.400 0.059 0.000 2.484 255 K HA 0.053 4.396 4.320 0.038 0.000 0.280 255 K C 0.850 177.487 176.600 0.061 0.000 1.013 255 K CA -0.171 56.148 56.287 0.053 0.000 1.029 255 K CB 0.265 32.788 32.500 0.037 0.000 0.902 255 K HN 0.778 nan 8.250 nan 0.000 0.481 256 c N 2.468 121.114 118.600 0.076 0.000 2.425 256 c HA -0.131 4.461 4.570 0.038 0.000 0.277 256 c C 2.317 176.471 174.090 0.106 0.000 1.280 256 c CA 0.961 57.355 56.329 0.108 0.000 1.744 256 c CB -1.117 41.468 42.510 0.125 0.000 1.989 256 c HN 0.943 nan 8.230 nan 0.000 0.491 257 N N 2.241 120.978 118.700 0.061 0.000 2.309 257 N HA -0.172 4.590 4.740 0.038 0.000 0.182 257 N C 1.316 176.790 175.510 -0.061 0.000 1.018 257 N CA 1.732 54.781 53.050 -0.002 0.000 0.876 257 N CB -0.796 37.692 38.487 0.001 0.000 0.972 257 N HN 0.814 nan 8.380 nan 0.000 0.434 258 E N -0.378 119.809 120.200 -0.021 0.000 2.489 258 E HA 0.137 4.510 4.350 0.038 0.000 0.193 258 E C 1.808 178.388 176.600 -0.034 0.000 1.057 258 E CA 0.273 56.653 56.400 -0.033 0.000 0.866 258 E CB -0.324 29.371 29.700 -0.008 0.000 0.916 258 E HN 0.317 nan 8.360 nan 0.000 0.500 259 G N 2.885 111.673 108.800 -0.018 0.000 2.529 259 G HA2 -0.250 3.733 3.960 0.038 0.000 0.219 259 G HA3 -0.250 3.733 3.960 0.038 0.000 0.219 259 G C -0.591 174.262 174.900 -0.079 0.000 1.177 259 G CA 0.837 45.925 45.100 -0.019 0.000 0.773 259 G HN 0.341 nan 8.290 nan 0.000 0.573 260 P HA 0.005 nan 4.420 nan 0.000 0.231 260 P C 1.804 179.036 177.300 -0.113 0.000 1.158 260 P CA 1.684 64.692 63.100 -0.153 0.000 0.763 260 P CB -0.125 31.402 31.700 -0.288 0.000 0.805 261 T N -4.388 110.114 114.554 -0.087 0.000 3.100 261 T HA 0.120 4.493 4.350 0.038 0.000 0.253 261 T C 0.697 175.382 174.700 -0.024 0.000 1.118 261 T CA -0.005 62.063 62.100 -0.053 0.000 1.058 261 T CB -0.605 68.237 68.868 -0.043 0.000 0.953 261 T HN -0.058 nan 8.240 nan 0.000 0.515 262 L N 2.706 123.918 121.223 -0.018 0.000 2.452 262 L HA 0.379 4.742 4.340 0.038 0.000 0.267 262 L C -1.753 175.151 176.870 0.057 0.000 1.188 262 L CA -2.132 52.730 54.840 0.037 0.000 0.821 262 L CB 0.239 42.348 42.059 0.083 0.000 1.102 262 L HN 0.125 nan 8.230 nan 0.000 0.470 263 P HA 0.108 nan 4.420 nan 0.000 0.274 263 P C -1.110 176.291 177.300 0.168 0.000 1.237 263 P CA -0.547 62.607 63.100 0.090 0.000 0.793 263 P CB 0.570 32.304 31.700 0.056 0.000 0.977 264 D N 0.468 120.935 120.400 0.112 0.000 2.399 264 D HA 0.243 4.905 4.640 0.038 0.000 0.241 264 D C 0.221 176.573 176.300 0.086 0.000 1.133 264 D CA 0.462 54.545 54.000 0.139 0.000 0.890 264 D CB 0.284 41.124 40.800 0.068 0.000 1.201 264 D HN 0.227 nan 8.370 nan 0.000 0.432 265 I N 1.105 121.727 120.570 0.087 0.000 2.406 265 I HA 0.201 4.393 4.170 0.038 0.000 0.290 265 I C -0.186 175.834 176.117 -0.161 0.000 0.999 265 I CA -0.513 60.705 61.300 -0.136 0.000 1.124 265 I CB 1.570 39.414 38.000 -0.259 0.000 1.289 265 I HN 0.036 nan 8.210 nan 0.000 0.441 266 S N 5.547 121.055 115.700 -0.320 0.000 2.482 266 S HA 0.655 5.148 4.470 0.038 0.000 0.303 266 S C -0.806 173.523 174.600 -0.450 0.000 1.091 266 S CA -0.481 57.593 58.200 -0.209 0.000 1.057 266 S CB 1.205 64.334 63.200 -0.119 0.000 1.031 266 S HN 0.274 nan 8.310 nan 0.000 0.485 267 F N 2.187 122.165 119.950 0.046 0.000 2.426 267 F HA 0.299 4.848 4.527 0.036 0.000 0.348 267 F C 0.457 176.313 175.800 0.094 0.000 1.124 267 F CA -0.755 57.238 58.000 -0.012 0.000 1.008 267 F CB 0.915 39.892 39.000 -0.040 0.000 1.139 267 F HN 0.541 nan 8.300 nan 0.000 0.452 268 H N 5.438 124.546 119.070 0.064 0.000 2.846 268 H HA 0.518 5.096 4.556 0.037 0.000 0.278 268 H C -1.159 174.225 175.328 0.093 0.000 1.117 268 H CA -0.472 55.611 56.048 0.059 0.000 1.406 268 H CB 0.221 29.975 29.762 -0.013 0.000 1.445 268 H HN 0.588 nan 8.280 nan 0.000 0.469 269 L N 3.346 124.858 121.223 0.481 0.000 2.406 269 L HA 0.303 4.665 4.340 0.038 0.000 0.272 269 L C 0.988 178.062 176.870 0.340 0.000 0.980 269 L CA -0.760 54.264 54.840 0.305 0.000 0.831 269 L CB 2.080 44.255 42.059 0.194 0.000 1.253 269 L HN 0.840 nan 8.230 nan 0.000 0.406 270 G N 1.913 110.816 108.800 0.172 0.000 2.356 270 G HA2 -0.093 3.890 3.960 0.038 0.000 0.296 270 G HA3 -0.093 3.890 3.960 0.038 0.000 0.296 270 G C 0.995 175.995 174.900 0.167 0.000 1.022 270 G CA 0.827 46.017 45.100 0.149 0.000 0.961 270 G HN 1.442 nan 8.290 nan 0.000 0.510 271 G N -1.720 107.195 108.800 0.191 0.000 2.179 271 G HA2 -0.271 3.712 3.960 0.038 0.000 0.260 271 G HA3 -0.271 3.712 3.960 0.038 0.000 0.260 271 G C 0.398 175.451 174.900 0.256 0.000 0.977 271 G CA 1.187 46.467 45.100 0.299 0.000 0.641 271 G HN 1.046 nan 8.290 nan 0.000 0.533 272 K N 0.298 120.795 120.400 0.162 0.000 2.267 272 K HA 0.579 4.922 4.320 0.038 0.000 0.246 272 K C -0.707 175.734 176.600 -0.266 0.000 0.954 272 K CA -0.860 55.331 56.287 -0.159 0.000 0.824 272 K CB 1.760 34.070 32.500 -0.316 0.000 1.167 272 K HN 0.098 nan 8.250 nan 0.000 0.431 273 E N 1.829 121.761 120.200 -0.446 0.000 2.156 273 E HA 0.203 4.576 4.350 0.038 0.000 0.279 273 E C -1.063 175.262 176.600 -0.459 0.000 0.965 273 E CA -0.477 55.716 56.400 -0.345 0.000 0.789 273 E CB 0.953 30.476 29.700 -0.294 0.000 1.098 273 E HN 0.388 nan 8.360 nan 0.000 0.397 274 Y N 1.155 121.437 120.300 -0.030 0.000 2.434 274 Y HA 0.199 4.771 4.550 0.037 0.000 0.341 274 Y C 0.498 176.578 175.900 0.300 0.000 0.965 274 Y CA -0.354 57.700 58.100 -0.077 0.000 1.205 274 Y CB 1.246 39.504 38.460 -0.336 0.000 1.121 274 Y HN 0.114 nan 8.280 nan 0.000 0.507 275 T N 5.460 120.261 114.554 0.412 0.000 2.794 275 T HA 0.565 4.938 4.350 0.038 0.000 0.280 275 T C -0.371 174.523 174.700 0.324 0.000 0.987 275 T CA -0.694 61.587 62.100 0.301 0.000 0.993 275 T CB 0.561 69.511 68.868 0.137 0.000 0.939 275 T HN 0.340 nan 8.240 nan 0.000 0.449 276 L N 3.686 125.102 121.223 0.322 0.000 2.322 276 L HA 0.513 4.876 4.340 0.038 0.000 0.281 276 L C 1.133 178.163 176.870 0.267 0.000 1.014 276 L CA -1.046 53.958 54.840 0.274 0.000 0.815 276 L CB 1.709 44.013 42.059 0.408 0.000 1.247 276 L HN 0.727 nan 8.230 nan 0.000 0.421 277 T N -1.848 112.787 114.554 0.135 0.000 2.816 277 T HA 0.118 4.491 4.350 0.038 0.000 0.282 277 T C 1.331 175.956 174.700 -0.126 0.000 0.993 277 T CA -0.065 62.069 62.100 0.057 0.000 0.994 277 T CB 1.380 70.244 68.868 -0.007 0.000 1.025 277 T HN 0.697 nan 8.240 nan 0.000 0.529 278 S N 0.619 116.126 115.700 -0.322 0.000 2.400 278 S HA -0.112 4.380 4.470 0.038 0.000 0.232 278 S C 2.391 176.669 174.600 -0.536 0.000 1.025 278 S CA 0.751 58.460 58.200 -0.818 0.000 0.993 278 S CB -1.275 61.655 63.200 -0.450 0.000 0.808 278 S HN 1.064 nan 8.310 nan 0.000 0.478 279 A N 2.153 124.829 122.820 -0.240 0.000 2.024 279 A HA -0.136 4.207 4.320 0.038 0.000 0.220 279 A C 1.880 179.391 177.584 -0.122 0.000 1.164 279 A CA 1.681 53.646 52.037 -0.120 0.000 0.643 279 A CB -0.590 18.384 19.000 -0.043 0.000 0.806 279 A HN 0.563 nan 8.150 nan 0.000 0.451 280 D N -2.040 118.282 120.400 -0.130 0.000 2.305 280 D HA 0.004 4.667 4.640 0.038 0.000 0.206 280 D C 1.171 177.479 176.300 0.012 0.000 0.974 280 D CA 1.352 55.331 54.000 -0.036 0.000 0.871 280 D CB -0.038 40.778 40.800 0.026 0.000 0.947 280 D HN 0.836 nan 8.370 nan 0.000 0.516 281 Y N -1.299 118.975 120.300 -0.044 0.000 2.527 281 Y HA 0.416 4.987 4.550 0.035 0.000 0.247 281 Y C 0.016 175.808 175.900 -0.181 0.000 1.138 281 Y CA -0.589 57.456 58.100 -0.090 0.000 1.228 281 Y CB 0.100 38.577 38.460 0.028 0.000 1.252 281 Y HN -0.369 nan 8.280 nan 0.000 0.531 282 V N 2.318 122.068 119.914 -0.272 0.000 2.427 282 V HA 0.230 4.373 4.120 0.038 0.000 0.286 282 V C -0.841 175.202 176.094 -0.085 0.000 1.034 282 V CA -0.654 61.567 62.300 -0.131 0.000 0.893 282 V CB 0.820 32.576 31.823 -0.113 0.000 0.982 282 V HN 0.079 nan 8.190 nan 0.000 0.452 283 F N 3.769 123.776 119.950 0.095 0.000 2.464 283 F HA 0.301 4.848 4.527 0.033 0.000 0.353 283 F C 1.189 177.021 175.800 0.053 0.000 1.191 283 F CA -0.408 57.637 58.000 0.076 0.000 1.147 283 F CB 0.508 39.563 39.000 0.091 0.000 1.294 283 F HN 0.446 nan 8.300 nan 0.000 0.583 284 Q N 2.974 122.895 119.800 0.202 0.000 3.026 284 Q HA 0.008 4.371 4.340 0.038 0.000 0.258 284 Q C 1.162 177.197 176.000 0.059 0.000 1.388 284 Q CA 0.001 55.877 55.803 0.123 0.000 1.000 284 Q CB 0.259 29.054 28.738 0.095 0.000 1.634 284 Q HN 0.580 nan 8.270 nan 0.000 0.571 285 E N 0.752 121.001 120.200 0.081 0.000 2.209 285 E HA -0.116 4.257 4.350 0.038 0.000 0.196 285 E C 0.316 176.914 176.600 -0.003 0.000 0.993 285 E CA 0.713 57.128 56.400 0.026 0.000 0.819 285 E CB 0.370 30.085 29.700 0.025 0.000 0.745 285 E HN 0.549 nan 8.360 nan 0.000 0.477 286 S N -2.235 113.474 115.700 0.015 0.000 2.656 286 S HA 0.327 4.820 4.470 0.038 0.000 0.273 286 S C -0.600 174.046 174.600 0.077 0.000 1.168 286 S CA -0.855 57.346 58.200 0.002 0.000 0.817 286 S CB 0.314 63.534 63.200 0.033 0.000 1.146 286 S HN -0.045 nan 8.310 nan 0.000 0.475 287 Y N 0.970 121.280 120.300 0.017 0.000 2.658 287 Y HA 0.496 5.065 4.550 0.032 0.000 0.276 287 Y C 1.351 177.259 175.900 0.013 0.000 1.167 287 Y CA -1.096 57.012 58.100 0.013 0.000 1.230 287 Y CB -0.229 38.235 38.460 0.007 0.000 1.144 287 Y HN 0.741 nan 8.280 nan 0.000 0.529 288 S N 0.477 116.269 115.700 0.153 0.000 2.533 288 S HA 0.038 4.531 4.470 0.038 0.000 0.282 288 S C 1.448 176.092 174.600 0.073 0.000 1.304 288 S CA 0.302 58.559 58.200 0.094 0.000 1.063 288 S CB 0.554 63.793 63.200 0.065 0.000 0.881 288 S HN 0.502 nan 8.310 nan 0.000 0.493 289 S N 3.685 119.416 115.700 0.053 0.000 2.603 289 S HA 0.080 4.573 4.470 0.038 0.000 0.229 289 S C 0.834 175.454 174.600 0.034 0.000 0.972 289 S CA 0.396 58.618 58.200 0.036 0.000 0.935 289 S CB -0.227 62.987 63.200 0.024 0.000 0.769 289 S HN 0.774 nan 8.310 nan 0.000 0.536 290 K N 0.185 120.607 120.400 0.037 0.000 2.374 290 K HA 0.356 4.699 4.320 0.038 0.000 0.202 290 K C -0.091 176.530 176.600 0.034 0.000 1.040 290 K CA 0.030 56.336 56.287 0.031 0.000 1.085 290 K CB 0.617 33.134 32.500 0.027 0.000 0.873 290 K HN 0.247 nan 8.250 nan 0.000 0.539 291 K N 0.600 121.025 120.400 0.043 0.000 2.443 291 K HA 0.494 4.837 4.320 0.038 0.000 0.251 291 K C -1.126 175.507 176.600 0.055 0.000 0.972 291 K CA -0.731 55.584 56.287 0.047 0.000 0.833 291 K CB 2.074 34.603 32.500 0.048 0.000 1.317 291 K HN -0.144 nan 8.250 nan 0.000 0.441 292 L N 1.240 122.497 121.223 0.057 0.000 2.317 292 L HA 0.515 4.877 4.340 0.038 0.000 0.281 292 L C -0.871 176.050 176.870 0.084 0.000 1.024 292 L CA -0.933 53.947 54.840 0.068 0.000 0.810 292 L CB 1.723 43.819 42.059 0.061 0.000 1.240 292 L HN 0.591 nan 8.230 nan 0.000 0.427 293 c N 1.238 119.900 118.600 0.103 0.000 2.379 293 c HA 0.525 5.117 4.570 0.038 0.000 0.323 293 c C 0.739 174.925 174.090 0.160 0.000 1.262 293 c CA -0.439 55.971 56.329 0.135 0.000 1.581 293 c CB 1.674 44.268 42.510 0.141 0.000 2.221 293 c HN 0.770 nan 8.230 nan 0.000 0.497 294 T N 3.123 117.804 114.554 0.212 0.000 2.849 294 T HA 0.563 4.936 4.350 0.038 0.000 0.284 294 T C -0.502 174.375 174.700 0.296 0.000 1.004 294 T CA -0.354 61.896 62.100 0.251 0.000 1.021 294 T CB 0.195 69.220 68.868 0.263 0.000 1.013 294 T HN 0.380 nan 8.240 nan 0.000 0.527 295 L N 2.380 123.741 121.223 0.229 0.000 2.334 295 L HA 0.581 4.943 4.340 0.038 0.000 0.273 295 L C 0.802 177.723 176.870 0.085 0.000 1.013 295 L CA -0.785 54.142 54.840 0.145 0.000 0.816 295 L CB 1.016 43.166 42.059 0.153 0.000 1.278 295 L HN 0.837 nan 8.230 nan 0.000 0.431 296 A N 4.575 127.315 122.820 -0.134 0.000 2.840 296 A HA 0.520 4.863 4.320 0.038 0.000 0.269 296 A C 0.207 177.919 177.584 0.215 0.000 1.439 296 A CA 0.101 52.110 52.037 -0.047 0.000 1.083 296 A CB -0.880 17.892 19.000 -0.379 0.000 1.019 296 A HN 0.544 nan 8.150 nan 0.000 0.607 297 I N -0.317 120.377 120.570 0.207 0.000 2.571 297 I HA 0.406 4.598 4.170 0.038 0.000 0.289 297 I C -0.951 175.333 176.117 0.279 0.000 1.115 297 I CA -0.596 60.859 61.300 0.259 0.000 1.045 297 I CB 2.094 40.169 38.000 0.125 0.000 1.238 297 I HN 0.307 nan 8.210 nan 0.000 0.424 298 H N 2.773 121.892 119.070 0.081 0.000 2.949 298 H HA 0.760 5.337 4.556 0.036 0.000 0.356 298 H C -0.458 174.929 175.328 0.099 0.000 1.212 298 H CA -0.640 55.467 56.048 0.098 0.000 1.136 298 H CB 1.915 31.744 29.762 0.112 0.000 1.869 298 H HN 0.659 nan 8.280 nan 0.000 0.556 299 A N 1.426 124.374 122.820 0.212 0.000 2.327 299 A HA 0.599 4.942 4.320 0.038 0.000 0.283 299 A C -0.473 177.185 177.584 0.122 0.000 1.127 299 A CA -0.369 51.730 52.037 0.104 0.000 0.810 299 A CB 0.099 19.151 19.000 0.086 0.000 1.066 299 A HN 0.665 nan 8.150 nan 0.000 0.492 300 M N 2.569 122.201 119.600 0.053 0.000 2.238 300 M HA 0.301 4.804 4.480 0.038 0.000 0.278 300 M C -2.179 174.130 176.300 0.016 0.000 1.040 300 M CA -0.454 54.885 55.300 0.065 0.000 0.969 300 M CB 1.781 34.440 32.600 0.099 0.000 1.694 300 M HN 0.618 nan 8.290 nan 0.000 0.472 301 D N 6.415 126.831 120.400 0.027 0.000 2.392 301 D HA 0.470 5.133 4.640 0.038 0.000 0.228 301 D C -0.835 175.483 176.300 0.030 0.000 1.074 301 D CA 0.073 54.080 54.000 0.012 0.000 0.838 301 D CB 1.515 42.322 40.800 0.013 0.000 1.067 301 D HN 0.566 nan 8.370 nan 0.000 0.511 302 I N 3.718 124.304 120.570 0.028 0.000 2.377 302 I HA 0.251 4.444 4.170 0.038 0.000 0.293 302 I C -2.189 173.947 176.117 0.033 0.000 0.987 302 I CA -1.976 59.349 61.300 0.042 0.000 1.185 302 I CB 1.908 39.942 38.000 0.056 0.000 1.341 302 I HN 0.005 nan 8.210 nan 0.000 0.455 303 P HA 0.263 nan 4.420 nan 0.000 0.274 303 P C -2.566 174.749 177.300 0.024 0.000 1.237 303 P CA -1.324 61.791 63.100 0.025 0.000 0.793 303 P CB -0.163 31.551 31.700 0.024 0.000 0.977 304 P HA 0.062 nan 4.420 nan 0.000 0.270 304 P C -1.437 175.871 177.300 0.014 0.000 1.223 304 P CA -0.737 62.373 63.100 0.017 0.000 0.785 304 P CB -0.575 31.133 31.700 0.013 0.000 0.923 305 P HA -0.062 nan 4.420 nan 0.000 0.224 305 P C 0.976 178.284 177.300 0.014 0.000 1.157 305 P CA 1.254 64.359 63.100 0.008 0.000 0.799 305 P CB -0.211 31.488 31.700 -0.001 0.000 0.809 306 T N -0.612 113.955 114.554 0.021 0.000 2.746 306 T HA 0.028 4.400 4.350 0.038 0.000 0.267 306 T C 1.307 176.032 174.700 0.043 0.000 1.039 306 T CA 1.551 63.670 62.100 0.032 0.000 1.142 306 T CB -0.627 68.268 68.868 0.046 0.000 0.866 306 T HN 0.264 nan 8.240 nan 0.000 0.444 307 G N 0.996 109.820 108.800 0.040 0.000 2.820 307 G HA2 0.570 4.553 3.960 0.038 0.000 0.291 307 G HA3 0.570 4.553 3.960 0.038 0.000 0.291 307 G C -2.913 172.007 174.900 0.032 0.000 1.323 307 G CA -1.689 43.435 45.100 0.041 0.000 1.055 307 G HN 0.013 nan 8.290 nan 0.000 0.520 308 P HA 0.287 nan 4.420 nan 0.000 0.267 308 P C -0.259 177.070 177.300 0.049 0.000 1.200 308 P CA 0.449 63.563 63.100 0.022 0.000 0.772 308 P CB 1.115 32.821 31.700 0.010 0.000 0.855 309 T N 1.550 116.129 114.554 0.041 0.000 2.957 309 T HA 0.418 4.790 4.350 0.038 0.000 0.336 309 T C -1.630 173.124 174.700 0.089 0.000 1.462 309 T CA -0.585 61.583 62.100 0.113 0.000 1.073 309 T CB 0.200 69.139 68.868 0.118 0.000 1.319 309 T HN 0.102 nan 8.240 nan 0.000 0.485 310 W N 2.124 123.451 121.300 0.045 0.000 2.161 310 W HA 0.674 5.356 4.660 0.037 0.000 0.344 310 W C 0.360 176.891 176.519 0.020 0.000 1.262 310 W CA -0.232 57.139 57.345 0.044 0.000 1.270 310 W CB 0.674 30.162 29.460 0.047 0.000 1.126 310 W HN 0.823 nan 8.180 nan 0.000 0.598 311 A N 2.457 125.428 122.820 0.253 0.000 2.359 311 A HA 0.721 5.063 4.320 0.038 0.000 0.303 311 A C -1.498 176.133 177.584 0.078 0.000 1.066 311 A CA -0.823 51.298 52.037 0.140 0.000 0.730 311 A CB 0.641 19.716 19.000 0.126 0.000 1.211 311 A HN 0.624 nan 8.150 nan 0.000 0.439 312 L N 3.819 125.011 121.223 -0.052 0.000 2.287 312 L HA 0.499 4.862 4.340 0.038 0.000 0.280 312 L C 1.024 177.898 176.870 0.007 0.000 1.055 312 L CA -0.302 54.425 54.840 -0.188 0.000 0.863 312 L CB 0.841 42.485 42.059 -0.693 0.000 1.245 312 L HN 0.884 nan 8.230 nan 0.000 0.432 313 G N 0.999 109.855 108.800 0.093 0.000 2.641 313 G HA2 0.439 4.422 3.960 0.038 0.000 0.239 313 G HA3 0.439 4.422 3.960 0.038 0.000 0.239 313 G C 1.017 176.022 174.900 0.175 0.000 1.402 313 G CA 0.204 45.374 45.100 0.118 0.000 1.046 313 G HN 0.563 nan 8.290 nan 0.000 0.565 314 A N -1.196 121.743 122.820 0.198 0.000 1.948 314 A HA -0.074 4.269 4.320 0.038 0.000 0.220 314 A C 2.427 180.150 177.584 0.231 0.000 1.177 314 A CA 2.748 54.949 52.037 0.274 0.000 0.636 314 A CB -1.224 17.931 19.000 0.259 0.000 0.815 314 A HN 0.547 nan 8.150 nan 0.000 0.449 315 T N -1.116 113.580 114.554 0.237 0.000 2.699 315 T HA -0.185 4.187 4.350 0.038 0.000 0.268 315 T C 1.591 176.390 174.700 0.166 0.000 1.036 315 T CA 1.766 63.995 62.100 0.216 0.000 1.147 315 T CB -0.363 68.664 68.868 0.264 0.000 0.862 315 T HN 0.516 nan 8.240 nan 0.000 0.446 316 F N 1.030 120.998 119.950 0.030 0.000 2.149 316 F HA 0.145 4.694 4.527 0.036 0.000 0.294 316 F C 1.973 177.779 175.800 0.008 0.000 1.095 316 F CA 0.675 58.662 58.000 -0.023 0.000 1.276 316 F CB -0.272 38.627 39.000 -0.168 0.000 1.023 316 F HN 0.045 nan 8.300 nan 0.000 0.480 317 I N 0.106 120.770 120.570 0.156 0.000 2.286 317 I HA -0.301 3.891 4.170 0.038 0.000 0.248 317 I C 2.467 178.557 176.117 -0.045 0.000 1.115 317 I CA 1.179 62.501 61.300 0.036 0.000 1.392 317 I CB -0.533 37.399 38.000 -0.112 0.000 1.065 317 I HN 0.062 nan 8.210 nan 0.000 0.418 318 R N 0.731 121.220 120.500 -0.018 0.000 2.103 318 R HA -0.245 4.118 4.340 0.038 0.000 0.242 318 R C 2.309 178.536 176.300 -0.122 0.000 1.142 318 R CA 1.677 57.754 56.100 -0.038 0.000 0.960 318 R CB -0.257 30.055 30.300 0.020 0.000 0.858 318 R HN 0.177 nan 8.270 nan 0.000 0.439 319 K N -0.188 120.035 120.400 -0.295 0.000 2.076 319 K HA -0.014 4.328 4.320 0.038 0.000 0.204 319 K C -0.320 175.766 176.600 -0.857 0.000 1.051 319 K CA 0.997 56.902 56.287 -0.637 0.000 0.949 319 K CB 0.320 32.286 32.500 -0.890 0.000 0.726 319 K HN -0.091 nan 8.250 nan 0.000 0.443 320 F N 0.791 120.598 119.950 -0.239 0.000 2.434 320 F HA 0.234 4.783 4.527 0.038 0.000 0.355 320 F C -0.652 175.229 175.800 0.135 0.000 1.115 320 F CA -1.497 56.452 58.000 -0.085 0.000 1.010 320 F CB 0.440 39.239 39.000 -0.334 0.000 1.234 320 F HN -0.127 nan 8.300 nan 0.000 0.439 321 Y N 2.720 123.176 120.300 0.259 0.000 2.810 321 Y HA 0.146 4.718 4.550 0.038 0.000 0.332 321 Y C 0.236 176.312 175.900 0.294 0.000 1.243 321 Y CA 0.590 58.853 58.100 0.272 0.000 1.537 321 Y CB 0.309 38.934 38.460 0.277 0.000 1.265 321 Y HN 0.581 nan 8.280 nan 0.000 0.572 322 T N 7.351 121.857 114.554 -0.080 0.000 2.824 322 T HA 0.242 4.614 4.350 0.038 0.000 0.282 322 T C -1.098 173.290 174.700 -0.520 0.000 0.993 322 T CA -0.872 61.084 62.100 -0.240 0.000 0.967 322 T CB 1.119 69.792 68.868 -0.324 0.000 0.960 322 T HN 0.640 nan 8.240 nan 0.000 0.441 323 E N 2.731 122.470 120.200 -0.768 0.000 2.165 323 E HA 0.415 4.788 4.350 0.038 0.000 0.266 323 E C -1.312 174.678 176.600 -1.016 0.000 0.889 323 E CA -0.712 55.213 56.400 -0.791 0.000 0.756 323 E CB 0.725 29.854 29.700 -0.952 0.000 1.131 323 E HN 0.444 nan 8.360 nan 0.000 0.411 324 F N 3.252 122.655 119.950 -0.912 0.000 2.371 324 F HA 0.194 4.743 4.527 0.037 0.000 0.363 324 F C 0.367 175.670 175.800 -0.829 0.000 1.122 324 F CA -0.718 56.524 58.000 -1.264 0.000 1.129 324 F CB 0.950 38.505 39.000 -2.409 0.000 1.173 324 F HN 0.330 nan 8.300 nan 0.000 0.489 325 D N 3.864 124.172 120.400 -0.153 0.000 2.454 325 D HA 0.221 4.884 4.640 0.038 0.000 0.225 325 D C 1.048 177.509 176.300 0.268 0.000 1.081 325 D CA -0.225 53.783 54.000 0.013 0.000 0.864 325 D CB 0.672 41.433 40.800 -0.066 0.000 1.040 325 D HN 0.477 nan 8.370 nan 0.000 0.517 326 R N 2.427 123.110 120.500 0.305 0.000 2.119 326 R HA -0.070 4.293 4.340 0.038 0.000 0.222 326 R C 1.756 178.175 176.300 0.198 0.000 1.088 326 R CA 0.509 56.801 56.100 0.320 0.000 0.984 326 R CB 0.142 30.661 30.300 0.364 0.000 0.884 326 R HN 0.256 nan 8.270 nan 0.000 0.447 327 R N 1.727 122.312 120.500 0.142 0.000 2.083 327 R HA -0.123 4.240 4.340 0.038 0.000 0.237 327 R C 0.875 177.206 176.300 0.052 0.000 1.137 327 R CA 2.122 58.270 56.100 0.079 0.000 0.951 327 R CB -0.448 29.879 30.300 0.045 0.000 0.851 327 R HN 0.263 nan 8.270 nan 0.000 0.434 328 N N -0.292 118.426 118.700 0.030 0.000 2.280 328 N HA 0.129 4.892 4.740 0.038 0.000 0.192 328 N C -0.850 174.683 175.510 0.039 0.000 1.109 328 N CA 0.283 53.333 53.050 -0.000 0.000 0.855 328 N CB 0.200 38.636 38.487 -0.085 0.000 0.974 328 N HN 0.299 nan 8.380 nan 0.000 0.482 329 N N 1.019 119.785 118.700 0.109 0.000 2.671 329 N HA -0.213 4.550 4.740 0.038 0.000 0.261 329 N C -1.172 174.418 175.510 0.134 0.000 1.053 329 N CA 0.463 53.591 53.050 0.130 0.000 0.732 329 N CB -0.576 37.932 38.487 0.035 0.000 0.887 329 N HN 0.446 nan 8.380 nan 0.000 0.546 330 R N -0.696 119.925 120.500 0.202 0.000 2.734 330 R HA 0.775 5.138 4.340 0.038 0.000 0.271 330 R C -1.349 175.030 176.300 0.131 0.000 1.021 330 R CA -0.944 55.243 56.100 0.144 0.000 0.893 330 R CB 1.391 31.732 30.300 0.068 0.000 1.244 330 R HN 0.049 nan 8.270 nan 0.000 0.464 331 I N 0.685 121.233 120.570 -0.037 0.000 2.436 331 I HA 0.550 4.743 4.170 0.038 0.000 0.289 331 I C -0.110 175.631 176.117 -0.626 0.000 1.010 331 I CA -0.925 60.110 61.300 -0.442 0.000 1.098 331 I CB 2.417 40.050 38.000 -0.611 0.000 1.266 331 I HN 0.866 nan 8.210 nan 0.000 0.434 332 G N 5.254 113.535 108.800 -0.865 0.000 2.371 332 G HA2 0.728 4.711 3.960 0.038 0.000 0.326 332 G HA3 0.728 4.711 3.960 0.038 0.000 0.326 332 G C -1.293 173.073 174.900 -0.891 0.000 1.127 332 G CA -0.194 44.236 45.100 -1.117 0.000 0.885 332 G HN 0.299 nan 8.290 nan 0.000 0.477 333 F N 0.450 120.341 119.950 -0.098 0.000 2.551 333 F HA 0.772 5.322 4.527 0.039 0.000 0.316 333 F C 0.403 176.304 175.800 0.169 0.000 1.089 333 F CA -0.909 57.143 58.000 0.086 0.000 0.915 333 F CB 2.657 41.564 39.000 -0.155 0.000 1.186 333 F HN 0.700 nan 8.300 nan 0.000 0.456 334 A N 2.507 125.519 122.820 0.319 0.000 2.539 334 A HA 0.693 5.035 4.320 0.038 0.000 0.296 334 A C -1.252 176.528 177.584 0.327 0.000 1.073 334 A CA -0.827 51.239 52.037 0.049 0.000 0.700 334 A CB 1.303 19.877 19.000 -0.710 0.000 1.296 334 A HN 0.799 nan 8.150 nan 0.000 0.405 335 L N 1.893 123.296 121.223 0.301 0.000 2.584 335 L HA 0.206 4.568 4.340 0.038 0.000 0.272 335 L C 1.105 178.071 176.870 0.159 0.000 1.195 335 L CA -0.091 54.876 54.840 0.212 0.000 0.920 335 L CB 0.567 42.699 42.059 0.121 0.000 1.173 335 L HN 0.888 nan 8.230 nan 0.000 0.489 336 A N 6.767 129.675 122.820 0.148 0.000 2.407 336 A HA 0.510 4.853 4.320 0.038 0.000 0.248 336 A C 0.156 177.842 177.584 0.170 0.000 1.082 336 A CA -0.239 51.955 52.037 0.261 0.000 0.785 336 A CB 0.406 19.601 19.000 0.326 0.000 1.020 336 A HN 0.901 nan 8.150 nan 0.000 0.489 337 R N 0.000 120.608 120.500 0.180 0.000 2.786 337 R HA 0.000 4.363 4.340 0.038 0.000 0.208 337 R CA 0.000 56.165 56.100 0.108 0.000 0.921 337 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 337 R HN 0.000 nan 8.270 nan 0.000 0.535