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 2zcy_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 175.057 174.900 0.262 0.000 0.946 5 G CA 0.000 45.209 45.100 0.182 0.000 0.502 6 T N -4.133 110.460 114.554 0.065 0.000 2.681 6 T HA 0.623 4.973 4.350 -0.000 0.000 0.296 6 T C 0.947 175.539 174.700 -0.181 0.000 1.157 6 T CA 0.508 62.642 62.100 0.057 0.000 1.025 6 T CB 1.312 70.197 68.868 0.028 0.000 1.441 6 T HN 2.592 nan 8.240 nan 0.000 0.504 7 G N -0.363 108.381 108.800 -0.092 0.000 2.137 7 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 7 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 7 G C 0.197 175.005 174.900 -0.153 0.000 1.002 7 G CA 0.412 45.432 45.100 -0.132 0.000 0.702 7 G HN 0.810 nan 8.290 nan 0.000 0.515 8 Y N 0.915 121.203 120.300 -0.020 0.000 2.553 8 Y HA 0.174 4.724 4.550 -0.000 0.000 0.303 8 Y C 1.950 177.892 175.900 0.070 0.000 1.194 8 Y CA 0.883 59.016 58.100 0.055 0.000 1.305 8 Y CB 0.411 38.956 38.460 0.143 0.000 1.045 8 Y HN 0.481 nan 8.280 nan 0.000 0.514 9 D N -1.381 119.063 120.400 0.073 0.000 2.501 9 D HA 0.059 4.699 4.640 -0.000 0.000 0.224 9 D C 0.940 177.267 176.300 0.044 0.000 1.202 9 D CA 0.193 54.206 54.000 0.023 0.000 0.829 9 D CB -0.447 40.275 40.800 -0.131 0.000 1.023 9 D HN 0.359 nan 8.370 nan 0.000 0.499 10 L N -0.676 120.566 121.223 0.032 0.000 2.408 10 L HA 0.201 4.541 4.340 -0.000 0.000 0.215 10 L C 1.014 177.895 176.870 0.019 0.000 1.081 10 L CA 0.211 55.069 54.840 0.029 0.000 0.840 10 L CB 0.257 42.317 42.059 0.001 0.000 1.002 10 L HN -0.109 nan 8.230 nan 0.000 0.468 11 S N -0.534 115.173 115.700 0.011 0.000 2.503 11 S HA 0.234 4.704 4.470 -0.000 0.000 0.301 11 S C 0.600 175.194 174.600 -0.010 0.000 1.087 11 S CA -0.640 57.561 58.200 0.002 0.000 1.042 11 S CB 1.677 64.877 63.200 -0.001 0.000 1.043 11 S HN 0.093 nan 8.310 nan 0.000 0.489 12 N N 2.253 120.939 118.700 -0.023 0.000 2.028 12 N HA -0.124 4.616 4.740 -0.000 0.000 0.194 12 N C 1.680 177.129 175.510 -0.101 0.000 1.050 12 N CA 2.284 55.302 53.050 -0.053 0.000 0.848 12 N CB -0.475 37.986 38.487 -0.044 0.000 1.038 12 N HN 0.604 nan 8.380 nan 0.000 0.423 13 S N -0.364 115.274 115.700 -0.104 0.000 2.660 13 S HA 0.082 4.552 4.470 -0.000 0.000 0.228 13 S C 0.570 175.035 174.600 -0.225 0.000 0.966 13 S CA -0.337 57.751 58.200 -0.187 0.000 0.940 13 S CB -0.678 62.428 63.200 -0.157 0.000 0.773 13 S HN 0.054 nan 8.310 nan 0.000 0.535 14 V N 2.588 122.430 119.914 -0.120 0.000 2.555 14 V HA 0.281 4.401 4.120 -0.000 0.000 0.286 14 V C -0.072 175.999 176.094 -0.038 0.000 1.044 14 V CA -0.414 61.873 62.300 -0.022 0.000 1.026 14 V CB -0.262 31.620 31.823 0.099 0.000 0.981 14 V HN 0.362 nan 8.190 nan 0.000 0.480 15 F N 3.532 123.532 119.950 0.083 0.000 2.411 15 F HA 0.383 4.910 4.527 -0.000 0.000 0.350 15 F C 1.044 176.864 175.800 0.033 0.000 1.114 15 F CA -0.146 57.870 58.000 0.026 0.000 1.135 15 F CB 1.417 40.414 39.000 -0.004 0.000 1.120 15 F HN 0.632 nan 8.300 nan 0.000 0.495 16 S N 3.542 119.342 115.700 0.167 0.000 2.624 16 S HA 0.310 4.780 4.470 -0.000 0.000 0.263 16 S C -2.033 172.406 174.600 -0.269 0.000 1.287 16 S CA -1.171 56.952 58.200 -0.128 0.000 0.990 16 S CB 0.870 64.181 63.200 0.185 0.000 0.950 16 S HN 0.397 nan 8.310 nan 0.000 0.561 17 P HA 0.130 nan 4.420 nan 0.000 0.240 17 P C 0.160 177.379 177.300 -0.135 0.000 1.186 17 P CA 0.873 63.805 63.100 -0.280 0.000 0.755 17 P CB -0.594 30.945 31.700 -0.269 0.000 0.870 18 G N -0.932 107.855 108.800 -0.021 0.000 2.588 18 G HA2 0.434 4.394 3.960 -0.000 0.000 0.312 18 G HA3 0.434 4.394 3.960 -0.000 0.000 0.312 18 G C 1.053 175.940 174.900 -0.021 0.000 1.257 18 G CA -0.044 45.042 45.100 -0.024 0.000 0.994 18 G HN 0.175 nan 8.290 nan 0.000 0.498 19 G N 2.201 110.967 108.800 -0.057 0.000 2.485 19 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.255 19 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.255 19 G C 1.167 176.142 174.900 0.125 0.000 0.992 19 G CA 1.772 46.867 45.100 -0.007 0.000 0.643 19 G HN 1.376 nan 8.290 nan 0.000 0.565 20 K N -2.888 117.551 120.400 0.065 0.000 8.078 20 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 20 K C 0.834 177.577 176.600 0.239 0.000 1.559 20 K CA 1.010 57.369 56.287 0.120 0.000 0.961 20 K CB -1.645 30.917 32.500 0.104 0.000 0.399 20 K HN 0.810 nan 8.250 nan 0.000 0.476 21 N N 1.045 119.646 118.700 -0.165 0.000 2.139 21 N HA -0.252 4.488 4.740 -0.000 0.000 0.233 21 N C 0.642 176.112 175.510 -0.066 0.000 1.321 21 N CA 1.563 54.557 53.050 -0.094 0.000 0.801 21 N CB -0.490 37.958 38.487 -0.064 0.000 1.254 21 N HN 0.363 nan 8.380 nan 0.000 0.625 22 F N -0.151 119.662 119.950 -0.228 0.000 2.147 22 F HA -0.252 4.275 4.527 0.000 0.000 0.301 22 F C 2.507 177.876 175.800 -0.717 0.000 1.084 22 F CA 1.390 59.105 58.000 -0.474 0.000 1.268 22 F CB -0.333 38.348 39.000 -0.531 0.000 1.009 22 F HN 0.242 nan 8.300 nan 0.000 0.486 23 Q N 0.129 119.750 119.800 -0.299 0.000 2.135 23 Q HA -0.157 4.183 4.340 -0.000 0.000 0.204 23 Q C 2.614 178.557 176.000 -0.096 0.000 0.981 23 Q CA 1.419 57.100 55.803 -0.203 0.000 0.856 23 Q CB -0.845 27.842 28.738 -0.085 0.000 0.902 23 Q HN 0.333 nan 8.270 nan 0.000 0.425 24 V N 0.941 120.792 119.914 -0.105 0.000 2.358 24 V HA -0.212 3.908 4.120 -0.000 0.000 0.246 24 V C 2.077 178.172 176.094 0.002 0.000 1.047 24 V CA 1.654 63.929 62.300 -0.042 0.000 1.035 24 V CB -0.407 31.376 31.823 -0.068 0.000 0.658 24 V HN 0.379 nan 8.190 nan 0.000 0.452 25 E N -0.733 119.443 120.200 -0.039 0.000 2.110 25 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 25 E C 2.185 178.936 176.600 0.251 0.000 0.988 25 E CA 1.353 57.792 56.400 0.065 0.000 0.804 25 E CB -0.150 29.564 29.700 0.024 0.000 0.745 25 E HN 0.621 nan 8.360 nan 0.000 0.458 26 Y N 0.281 120.637 120.300 0.092 0.000 2.352 26 Y HA -0.039 4.511 4.550 -0.000 0.000 0.292 26 Y C 2.301 178.236 175.900 0.058 0.000 1.136 26 Y CA 0.459 58.608 58.100 0.082 0.000 1.227 26 Y CB -1.003 37.507 38.460 0.083 0.000 0.991 26 Y HN 0.030 nan 8.280 nan 0.000 0.545 27 A N -0.090 122.853 122.820 0.206 0.000 1.877 27 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 27 A C 2.509 180.165 177.584 0.120 0.000 1.186 27 A CA 1.867 53.983 52.037 0.131 0.000 0.620 27 A CB -1.149 17.907 19.000 0.093 0.000 0.822 27 A HN 0.197 nan 8.150 nan 0.000 0.443 28 V N 0.746 120.733 119.914 0.120 0.000 2.380 28 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 28 V C 2.519 178.674 176.094 0.103 0.000 1.063 28 V CA 2.273 64.637 62.300 0.106 0.000 1.055 28 V CB -0.701 31.183 31.823 0.102 0.000 0.657 28 V HN 0.442 nan 8.190 nan 0.000 0.455 29 K N 0.452 120.923 120.400 0.117 0.000 2.103 29 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 29 K C 2.281 178.922 176.600 0.067 0.000 1.048 29 K CA 1.698 58.037 56.287 0.085 0.000 0.930 29 K CB -0.856 31.687 32.500 0.073 0.000 0.716 29 K HN 0.524 nan 8.250 nan 0.000 0.444 30 A N 0.942 123.807 122.820 0.075 0.000 1.969 30 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 30 A C 2.492 180.118 177.584 0.070 0.000 1.169 30 A CA 1.333 53.408 52.037 0.064 0.000 0.635 30 A CB -0.457 18.582 19.000 0.065 0.000 0.810 30 A HN 0.062 nan 8.150 nan 0.000 0.445 31 V N 0.312 120.275 119.914 0.081 0.000 2.270 31 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 31 V C 2.296 178.436 176.094 0.076 0.000 1.043 31 V CA 2.118 64.470 62.300 0.087 0.000 1.014 31 V CB -0.989 30.890 31.823 0.094 0.000 0.645 31 V HN 0.643 nan 8.190 nan 0.000 0.447 32 E N 0.530 120.771 120.200 0.068 0.000 2.209 32 E HA -0.244 4.106 4.350 -0.000 0.000 0.196 32 E C 1.967 178.594 176.600 0.045 0.000 0.993 32 E CA 1.175 57.609 56.400 0.056 0.000 0.819 32 E CB -0.323 29.409 29.700 0.054 0.000 0.745 32 E HN 0.576 nan 8.360 nan 0.000 0.477 33 N N 1.144 119.871 118.700 0.045 0.000 2.463 33 N HA -0.051 4.689 4.740 -0.000 0.000 0.181 33 N C 0.693 176.227 175.510 0.040 0.000 1.078 33 N CA 0.338 53.409 53.050 0.035 0.000 0.902 33 N CB 0.236 38.742 38.487 0.032 0.000 0.970 33 N HN 0.039 nan 8.380 nan 0.000 0.451 34 G N -0.321 108.512 108.800 0.054 0.000 2.621 34 G HA2 0.156 4.116 3.960 -0.000 0.000 0.271 34 G HA3 0.156 4.116 3.960 -0.000 0.000 0.271 34 G C -0.278 174.654 174.900 0.053 0.000 1.236 34 G CA -0.265 44.873 45.100 0.063 0.000 0.958 34 G HN 0.081 nan 8.290 nan 0.000 0.512 35 T N -0.540 114.049 114.554 0.059 0.000 2.855 35 T HA 0.290 4.640 4.350 -0.000 0.000 0.322 35 T C 0.856 175.580 174.700 0.040 0.000 1.088 35 T CA 0.533 62.660 62.100 0.045 0.000 1.104 35 T CB 0.635 69.536 68.868 0.055 0.000 0.996 35 T HN 0.609 nan 8.240 nan 0.000 0.549 36 T N 1.899 116.464 114.554 0.018 0.000 2.856 36 T HA 0.533 4.883 4.350 -0.000 0.000 0.292 36 T C -0.408 174.308 174.700 0.026 0.000 0.980 36 T CA -0.679 61.431 62.100 0.016 0.000 1.091 36 T CB 0.081 68.943 68.868 -0.010 0.000 0.936 36 T HN 0.679 nan 8.240 nan 0.000 0.503 37 S N 4.768 120.492 115.700 0.041 0.000 2.546 37 S HA 0.808 5.278 4.470 -0.000 0.000 0.274 37 S C -0.642 173.996 174.600 0.062 0.000 1.121 37 S CA -0.974 57.259 58.200 0.055 0.000 0.887 37 S CB 1.201 64.434 63.200 0.056 0.000 1.094 37 S HN 1.005 nan 8.310 nan 0.000 0.474 38 I N -2.011 118.606 120.570 0.079 0.000 3.264 38 I HA 1.013 5.183 4.170 -0.000 0.000 0.315 38 I C -0.351 175.822 176.117 0.093 0.000 1.154 38 I CA -1.296 60.044 61.300 0.067 0.000 0.962 38 I CB 1.863 39.889 38.000 0.044 0.000 1.265 38 I HN 0.931 nan 8.210 nan 0.000 0.463 39 G N 2.285 111.099 108.800 0.025 0.000 2.740 39 G HA2 0.709 4.669 3.960 -0.000 0.000 0.296 39 G HA3 0.709 4.669 3.960 -0.000 0.000 0.296 39 G C -1.506 173.327 174.900 -0.111 0.000 1.439 39 G CA -0.553 44.505 45.100 -0.070 0.000 1.066 39 G HN 0.597 nan 8.290 nan 0.000 0.527 40 I N 1.360 121.821 120.570 -0.183 0.000 2.436 40 I HA 0.383 4.553 4.170 -0.000 0.000 0.289 40 I C -0.050 175.975 176.117 -0.153 0.000 1.010 40 I CA -0.874 60.356 61.300 -0.116 0.000 1.098 40 I CB 2.574 40.531 38.000 -0.072 0.000 1.266 40 I HN 0.330 nan 8.210 nan 0.000 0.434 41 K N 6.938 127.276 120.400 -0.104 0.000 2.250 41 K HA 0.379 4.699 4.320 -0.000 0.000 0.280 41 K C -0.114 176.441 176.600 -0.075 0.000 1.098 41 K CA -0.528 55.697 56.287 -0.104 0.000 0.916 41 K CB 0.594 33.040 32.500 -0.091 0.000 1.209 41 K HN 0.874 nan 8.250 nan 0.000 0.461 42 C N 1.638 120.898 119.300 -0.067 0.000 2.644 42 C HA 0.259 4.719 4.460 -0.000 0.000 0.330 42 C C 1.463 176.422 174.990 -0.052 0.000 1.606 42 C CA -0.575 58.417 59.018 -0.043 0.000 2.115 42 C CB -0.181 27.550 27.740 -0.016 0.000 1.990 42 C HN 0.945 nan 8.230 nan 0.000 0.581 43 N N 0.369 119.044 118.700 -0.042 0.000 2.434 43 N HA 0.017 4.757 4.740 -0.000 0.000 0.196 43 N C -0.067 175.412 175.510 -0.052 0.000 1.183 43 N CA 0.774 53.795 53.050 -0.048 0.000 0.849 43 N CB -0.257 38.206 38.487 -0.039 0.000 0.992 43 N HN 0.915 nan 8.380 nan 0.000 0.460 44 D N -1.240 119.127 120.400 -0.055 0.000 2.848 44 D HA 0.187 4.827 4.640 -0.000 0.000 0.303 44 D C 0.201 176.462 176.300 -0.065 0.000 1.665 44 D CA -0.316 53.648 54.000 -0.059 0.000 0.807 44 D CB 0.214 40.979 40.800 -0.059 0.000 1.288 44 D HN 0.253 nan 8.370 nan 0.000 0.441 45 G N -0.555 108.209 108.800 -0.059 0.000 2.336 45 G HA2 0.522 4.482 3.960 -0.000 0.000 0.286 45 G HA3 0.522 4.482 3.960 -0.000 0.000 0.286 45 G C -1.642 173.221 174.900 -0.060 0.000 1.269 45 G CA -0.000 45.069 45.100 -0.051 0.000 0.873 45 G HN 0.847 nan 8.290 nan 0.000 0.494 46 V N -3.041 116.829 119.914 -0.072 0.000 3.087 46 V HA 0.903 5.023 4.120 -0.000 0.000 0.306 46 V C -0.801 175.120 176.094 -0.288 0.000 1.187 46 V CA -1.022 61.149 62.300 -0.216 0.000 0.999 46 V CB 1.413 33.056 31.823 -0.300 0.000 1.049 46 V HN 1.144 nan 8.190 nan 0.000 0.431 47 V N 2.919 122.580 119.914 -0.420 0.000 2.604 47 V HA 0.681 4.801 4.120 -0.000 0.000 0.305 47 V C -0.930 174.820 176.094 -0.573 0.000 1.043 47 V CA -0.279 61.838 62.300 -0.305 0.000 0.888 47 V CB 1.750 33.517 31.823 -0.094 0.000 0.995 47 V HN 0.801 nan 8.190 nan 0.000 0.429 48 F N 2.459 122.436 119.950 0.044 0.000 2.520 48 F HA 0.866 5.393 4.527 -0.000 0.000 0.322 48 F C 0.346 176.154 175.800 0.014 0.000 1.103 48 F CA -0.505 57.513 58.000 0.029 0.000 0.926 48 F CB 2.136 41.159 39.000 0.039 0.000 1.154 48 F HN 0.607 nan 8.300 nan 0.000 0.453 49 A N 2.037 124.967 122.820 0.183 0.000 2.539 49 A HA 0.908 5.228 4.320 -0.000 0.000 0.296 49 A C -1.796 175.860 177.584 0.119 0.000 1.073 49 A CA -0.872 51.242 52.037 0.128 0.000 0.700 49 A CB 2.115 21.172 19.000 0.095 0.000 1.296 49 A HN 0.763 nan 8.150 nan 0.000 0.405 50 V N 0.320 120.299 119.914 0.109 0.000 3.147 50 V HA 0.517 4.637 4.120 -0.000 0.000 0.299 50 V C -1.012 175.141 176.094 0.099 0.000 1.302 50 V CA -0.533 61.818 62.300 0.084 0.000 1.015 50 V CB 1.989 33.848 31.823 0.060 0.000 1.086 50 V HN 1.074 nan 8.190 nan 0.000 0.437 51 E N 3.973 124.214 120.200 0.069 0.000 2.194 51 E HA 0.378 4.728 4.350 -0.000 0.000 0.284 51 E C -0.881 175.789 176.600 0.115 0.000 1.035 51 E CA -0.475 55.973 56.400 0.081 0.000 0.836 51 E CB 0.870 30.542 29.700 -0.048 0.000 1.070 51 E HN 0.548 nan 8.360 nan 0.000 0.401 52 K N 5.446 125.954 120.400 0.179 0.000 2.404 52 K HA 0.301 4.620 4.320 -0.000 0.000 0.257 52 K C -0.511 176.174 176.600 0.141 0.000 1.026 52 K CA -0.471 55.888 56.287 0.119 0.000 0.951 52 K CB 1.023 33.568 32.500 0.076 0.000 1.203 52 K HN 0.494 nan 8.250 nan 0.000 0.446 53 L N 4.134 125.433 121.223 0.126 0.000 2.455 53 L HA 0.125 4.465 4.340 -0.000 0.000 0.272 53 L C 0.384 177.309 176.870 0.093 0.000 1.174 53 L CA -0.378 54.544 54.840 0.137 0.000 0.869 53 L CB 0.301 42.428 42.059 0.114 0.000 1.130 53 L HN 0.423 nan 8.230 nan 0.000 0.474 54 I N 3.603 124.227 120.570 0.090 0.000 2.278 54 I HA -0.004 4.166 4.170 -0.000 0.000 0.300 54 I C 1.500 177.648 176.117 0.052 0.000 1.174 54 I CA 0.313 61.643 61.300 0.050 0.000 1.347 54 I CB -0.029 37.988 38.000 0.029 0.000 1.473 54 I HN 0.660 nan 8.210 nan 0.000 0.595 55 T N 2.467 117.048 114.554 0.046 0.000 2.977 55 T HA -0.072 4.278 4.350 -0.000 0.000 0.271 55 T C 0.922 175.640 174.700 0.030 0.000 1.105 55 T CA 1.063 63.187 62.100 0.040 0.000 1.116 55 T CB 0.049 68.938 68.868 0.036 0.000 0.878 55 T HN 0.631 nan 8.240 nan 0.000 0.509 56 S N -1.217 114.499 115.700 0.026 0.000 2.597 56 S HA 0.266 4.736 4.470 -0.000 0.000 0.274 56 S C -0.177 174.431 174.600 0.013 0.000 1.132 56 S CA -0.829 57.383 58.200 0.019 0.000 0.835 56 S CB 0.921 64.131 63.200 0.016 0.000 1.092 56 S HN -0.178 nan 8.310 nan 0.000 0.457 57 K N 1.828 122.234 120.400 0.010 0.000 2.362 57 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 57 K C 1.625 178.226 176.600 0.003 0.000 1.046 57 K CA 0.781 57.071 56.287 0.004 0.000 0.952 57 K CB -0.498 32.005 32.500 0.004 0.000 0.753 57 K HN 0.630 nan 8.250 nan 0.000 0.466 58 L N 0.568 121.794 121.223 0.005 0.000 2.362 58 L HA -0.102 4.238 4.340 -0.000 0.000 0.219 58 L C 0.374 177.246 176.870 0.004 0.000 1.134 58 L CA 0.042 54.885 54.840 0.004 0.000 0.807 58 L CB -0.239 41.824 42.059 0.007 0.000 0.927 58 L HN -0.015 nan 8.230 nan 0.000 0.447 59 L N 0.355 121.581 121.223 0.005 0.000 2.418 59 L HA 0.064 4.404 4.340 -0.000 0.000 0.274 59 L C 0.124 176.993 176.870 -0.003 0.000 1.135 59 L CA 0.349 55.191 54.840 0.004 0.000 0.870 59 L CB 0.722 42.786 42.059 0.008 0.000 1.154 59 L HN -0.240 nan 8.230 nan 0.000 0.462 60 V N 6.824 126.735 119.914 -0.004 0.000 2.493 60 V HA 0.068 4.188 4.120 -0.000 0.000 0.292 60 V C -1.782 174.303 176.094 -0.015 0.000 1.016 60 V CA -1.168 61.126 62.300 -0.010 0.000 1.097 60 V CB 0.088 31.905 31.823 -0.010 0.000 0.947 60 V HN 0.679 nan 8.190 nan 0.000 0.479 61 P HA 0.106 nan 4.420 nan 0.000 0.268 61 P C 0.423 177.705 177.300 -0.030 0.000 1.205 61 P CA 0.110 63.193 63.100 -0.028 0.000 0.771 61 P CB 0.380 32.061 31.700 -0.032 0.000 0.858 62 Q N 0.436 120.215 119.800 -0.034 0.000 2.217 62 Q HA -0.253 4.087 4.340 -0.000 0.000 0.170 62 Q C 0.831 176.803 176.000 -0.046 0.000 0.597 62 Q CA 1.489 57.267 55.803 -0.040 0.000 1.426 62 Q CB -1.600 27.113 28.738 -0.043 0.000 1.504 62 Q HN 0.534 nan 8.270 nan 0.000 0.860 63 K N 0.954 121.333 120.400 -0.035 0.000 2.487 63 K HA 0.112 4.432 4.320 -0.000 0.000 0.192 63 K C 0.398 176.982 176.600 -0.026 0.000 1.027 63 K CA 0.176 56.443 56.287 -0.034 0.000 1.054 63 K CB 0.205 32.691 32.500 -0.023 0.000 0.824 63 K HN 0.250 nan 8.250 nan 0.000 0.510 64 N N 1.055 119.744 118.700 -0.019 0.000 2.757 64 N HA 0.069 4.809 4.740 -0.000 0.000 0.296 64 N C -0.796 174.713 175.510 -0.001 0.000 1.874 64 N CA -0.152 52.897 53.050 -0.003 0.000 0.885 64 N CB 1.270 39.764 38.487 0.012 0.000 1.242 64 N HN -0.239 nan 8.380 nan 0.000 0.488 65 V N 1.472 121.370 119.914 -0.027 0.000 2.584 65 V HA -0.116 4.004 4.120 -0.000 0.000 0.303 65 V C 1.544 177.656 176.094 0.030 0.000 1.035 65 V CA 0.804 63.090 62.300 -0.024 0.000 1.172 65 V CB 0.624 32.372 31.823 -0.125 0.000 0.896 65 V HN 0.347 nan 8.190 nan 0.000 0.486 66 K N 3.811 124.244 120.400 0.055 0.000 2.190 66 K HA 0.305 4.625 4.320 -0.000 0.000 0.202 66 K C 0.598 177.177 176.600 -0.035 0.000 1.045 66 K CA 0.241 56.530 56.287 0.004 0.000 0.976 66 K CB 0.214 32.698 32.500 -0.027 0.000 0.849 66 K HN 0.515 nan 8.250 nan 0.000 0.468 67 I N 2.733 123.353 120.570 0.084 0.000 2.710 67 I HA -0.104 4.066 4.170 -0.000 0.000 0.286 67 I C 0.123 176.328 176.117 0.147 0.000 1.181 67 I CA 0.638 61.973 61.300 0.059 0.000 1.430 67 I CB 0.350 38.436 38.000 0.144 0.000 1.367 67 I HN 0.213 nan 8.210 nan 0.000 0.577 68 Q N 4.263 124.039 119.800 -0.040 0.000 2.377 68 Q HA 0.566 4.906 4.340 -0.000 0.000 0.271 68 Q C -1.134 174.723 176.000 -0.238 0.000 1.077 68 Q CA -0.771 55.023 55.803 -0.015 0.000 0.820 68 Q CB 3.372 32.126 28.738 0.026 0.000 1.347 68 Q HN 0.498 nan 8.270 nan 0.000 0.444 69 V N 2.134 121.918 119.914 -0.217 0.000 2.532 69 V HA 0.530 4.650 4.120 -0.000 0.000 0.295 69 V C -1.009 174.931 176.094 -0.256 0.000 1.041 69 V CA -0.420 61.629 62.300 -0.419 0.000 0.926 69 V CB 1.761 33.417 31.823 -0.278 0.000 0.992 69 V HN 0.543 nan 8.190 nan 0.000 0.457 70 V N 6.434 126.143 119.914 -0.342 0.000 2.487 70 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 70 V C 0.196 176.120 176.094 -0.284 0.000 1.028 70 V CA 0.415 62.531 62.300 -0.306 0.000 0.860 70 V CB 0.966 32.498 31.823 -0.484 0.000 0.991 70 V HN 1.230 nan 8.190 nan 0.000 0.427 71 D N 3.396 123.714 120.400 -0.136 0.000 3.639 71 D HA -0.262 4.378 4.640 -0.000 0.000 0.162 71 D C 1.098 177.409 176.300 0.018 0.000 1.054 71 D CA 1.945 55.930 54.000 -0.024 0.000 1.085 71 D CB -0.188 40.645 40.800 0.055 0.000 0.547 71 D HN 0.601 nan 8.370 nan 0.000 0.595 72 R N -1.524 119.054 120.500 0.130 0.000 2.487 72 R HA 0.219 4.559 4.340 -0.000 0.000 0.272 72 R C 0.496 176.907 176.300 0.186 0.000 0.928 72 R CA 0.623 56.797 56.100 0.123 0.000 1.077 72 R CB 0.437 30.792 30.300 0.090 0.000 1.265 72 R HN 0.521 nan 8.270 nan 0.000 0.537 73 H N -1.713 117.330 119.070 -0.045 0.000 3.233 73 H HA 0.344 4.900 4.556 -0.000 0.000 0.263 73 H C 0.009 175.321 175.328 -0.028 0.000 1.168 73 H CA -0.302 55.740 56.048 -0.010 0.000 1.159 73 H CB 0.349 30.100 29.762 -0.018 0.000 1.593 73 H HN -0.024 nan 8.280 nan 0.000 0.580 74 I N 1.250 121.529 120.570 -0.484 0.000 2.530 74 I HA 0.549 4.719 4.170 -0.000 0.000 0.297 74 I C 0.177 175.996 176.117 -0.497 0.000 1.011 74 I CA -1.095 59.895 61.300 -0.517 0.000 1.107 74 I CB 2.390 39.863 38.000 -0.879 0.000 1.285 74 I HN 0.217 nan 8.210 nan 0.000 0.436 75 G N 4.008 112.563 108.800 -0.408 0.000 2.452 75 G HA2 0.631 4.591 3.960 -0.000 0.000 0.324 75 G HA3 0.631 4.591 3.960 -0.000 0.000 0.324 75 G C -1.437 173.000 174.900 -0.771 0.000 1.214 75 G CA -0.290 44.346 45.100 -0.773 0.000 0.947 75 G HN 0.655 nan 8.290 nan 0.000 0.478 76 C N 0.849 119.791 119.300 -0.596 0.000 2.535 76 C HA 0.773 5.233 4.460 -0.000 0.000 0.319 76 C C -0.267 174.545 174.990 -0.297 0.000 1.171 76 C CA -0.708 58.130 59.018 -0.299 0.000 1.394 76 C CB 0.830 28.532 27.740 -0.064 0.000 1.990 76 C HN 0.644 nan 8.230 nan 0.000 0.466 77 V N 4.425 124.216 119.914 -0.205 0.000 2.841 77 V HA 0.872 4.992 4.120 -0.000 0.000 0.310 77 V C -1.721 174.302 176.094 -0.118 0.000 1.090 77 V CA -0.323 61.810 62.300 -0.278 0.000 0.930 77 V CB 2.129 33.892 31.823 -0.100 0.000 1.014 77 V HN 0.916 nan 8.190 nan 0.000 0.425 78 Y N 1.923 122.259 120.300 0.061 0.000 2.615 78 Y HA 0.872 5.422 4.550 -0.000 0.000 0.341 78 Y C -0.469 175.472 175.900 0.068 0.000 1.089 78 Y CA -1.309 56.831 58.100 0.066 0.000 1.049 78 Y CB 1.597 40.090 38.460 0.054 0.000 1.296 78 Y HN 0.392 nan 8.280 nan 0.000 0.470 79 S N 0.471 116.338 115.700 0.279 0.000 2.513 79 S HA 0.879 5.349 4.470 -0.000 0.000 0.299 79 S C 0.153 174.868 174.600 0.191 0.000 1.087 79 S CA -0.087 58.228 58.200 0.193 0.000 1.012 79 S CB 1.340 64.613 63.200 0.122 0.000 1.044 79 S HN 1.599 nan 8.310 nan 0.000 0.485 80 G N 1.431 110.328 108.800 0.162 0.000 2.301 80 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.194 80 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.194 80 G C -1.436 173.538 174.900 0.124 0.000 1.266 80 G CA -1.096 44.080 45.100 0.126 0.000 1.210 80 G HN 0.666 nan 8.290 nan 0.000 0.524 81 L N 2.403 123.683 121.223 0.094 0.000 2.515 81 L HA 0.164 4.504 4.340 -0.000 0.000 0.281 81 L C 1.992 178.910 176.870 0.080 0.000 1.131 81 L CA -0.862 54.023 54.840 0.074 0.000 0.905 81 L CB 0.185 42.270 42.059 0.043 0.000 1.246 81 L HN 0.432 nan 8.230 nan 0.000 0.463 82 I N 4.521 125.170 120.570 0.132 0.000 2.113 82 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 82 I C 0.009 176.183 176.117 0.094 0.000 1.064 82 I CA 1.461 62.881 61.300 0.200 0.000 1.320 82 I CB -2.079 36.045 38.000 0.208 0.000 1.028 82 I HN 0.445 nan 8.210 nan 0.000 0.406 83 P HA -0.143 nan 4.420 nan 0.000 0.216 83 P C 1.186 178.509 177.300 0.039 0.000 1.150 83 P CA 1.576 64.705 63.100 0.049 0.000 0.843 83 P CB 0.002 31.720 31.700 0.029 0.000 0.787 84 D N -1.193 119.219 120.400 0.020 0.000 2.144 84 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 84 D C 2.239 178.561 176.300 0.037 0.000 0.984 84 D CA 1.597 55.653 54.000 0.093 0.000 0.834 84 D CB -1.140 39.716 40.800 0.094 0.000 0.955 84 D HN 0.117 nan 8.370 nan 0.000 0.465 85 G N 0.530 109.122 108.800 -0.347 0.000 2.421 85 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 85 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 85 G C 1.697 176.192 174.900 -0.676 0.000 1.171 85 G CA 0.498 44.880 45.100 -1.197 0.000 0.775 85 G HN 0.211 nan 8.290 nan 0.000 0.543 86 R N -0.717 119.665 120.500 -0.197 0.000 2.073 86 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 86 R C 2.356 178.694 176.300 0.063 0.000 1.134 86 R CA 1.466 57.597 56.100 0.052 0.000 0.952 86 R CB -0.601 29.771 30.300 0.120 0.000 0.850 86 R HN 0.538 nan 8.270 nan 0.000 0.433 87 H N 1.019 120.102 119.070 0.021 0.000 2.319 87 H HA -0.170 4.386 4.556 -0.000 0.000 0.297 87 H C 1.847 177.240 175.328 0.108 0.000 1.097 87 H CA 1.876 57.987 56.048 0.105 0.000 1.285 87 H CB -0.293 29.579 29.762 0.183 0.000 1.368 87 H HN 0.092 nan 8.280 nan 0.000 0.495 88 L N -0.144 121.036 121.223 -0.073 0.000 2.083 88 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 88 L C 2.360 179.061 176.870 -0.282 0.000 1.083 88 L CA 1.344 55.997 54.840 -0.312 0.000 0.752 88 L CB -0.727 41.016 42.059 -0.527 0.000 0.899 88 L HN 0.256 nan 8.230 nan 0.000 0.433 89 V N 0.015 119.833 119.914 -0.159 0.000 2.427 89 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 89 V C 2.215 178.257 176.094 -0.087 0.000 1.051 89 V CA 2.116 64.369 62.300 -0.079 0.000 1.048 89 V CB -0.947 30.897 31.823 0.035 0.000 0.666 89 V HN 0.564 nan 8.190 nan 0.000 0.456 90 N N 0.015 118.665 118.700 -0.083 0.000 2.104 90 N HA -0.249 4.491 4.740 -0.000 0.000 0.190 90 N C 2.022 177.443 175.510 -0.149 0.000 1.024 90 N CA 1.292 54.298 53.050 -0.072 0.000 0.853 90 N CB -0.170 38.306 38.487 -0.019 0.000 1.008 90 N HN 0.289 nan 8.380 nan 0.000 0.424 91 R N 1.037 121.368 120.500 -0.282 0.000 2.075 91 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 91 R C 2.139 178.234 176.300 -0.343 0.000 1.126 91 R CA 1.600 57.435 56.100 -0.441 0.000 0.963 91 R CB -0.930 28.844 30.300 -0.876 0.000 0.858 91 R HN 0.206 nan 8.270 nan 0.000 0.435 92 G N 0.100 108.738 108.800 -0.270 0.000 2.418 92 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 92 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 92 G C 1.415 176.363 174.900 0.079 0.000 1.158 92 G CA 0.794 45.846 45.100 -0.080 0.000 0.771 92 G HN 0.345 nan 8.290 nan 0.000 0.545 93 R N 0.342 120.837 120.500 -0.008 0.000 2.081 93 R HA -0.014 4.326 4.340 -0.000 0.000 0.235 93 R C 2.557 178.849 176.300 -0.013 0.000 1.131 93 R CA 1.436 57.527 56.100 -0.014 0.000 0.960 93 R CB -0.256 30.027 30.300 -0.029 0.000 0.856 93 R HN 0.465 nan 8.270 nan 0.000 0.436 94 E N 0.334 120.505 120.200 -0.048 0.000 2.051 94 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 94 E C 1.925 178.510 176.600 -0.025 0.000 0.991 94 E CA 1.181 57.553 56.400 -0.046 0.000 0.799 94 E CB 0.024 29.672 29.700 -0.086 0.000 0.748 94 E HN 0.243 nan 8.360 nan 0.000 0.449 95 E N 0.531 120.701 120.200 -0.050 0.000 2.077 95 E HA -0.183 4.167 4.350 -0.000 0.000 0.193 95 E C 1.865 178.525 176.600 0.100 0.000 0.989 95 E CA 1.284 57.678 56.400 -0.011 0.000 0.800 95 E CB -0.114 29.522 29.700 -0.106 0.000 0.746 95 E HN 0.273 nan 8.360 nan 0.000 0.452 96 A N 0.564 123.454 122.820 0.117 0.000 1.902 96 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 96 A C 2.378 180.050 177.584 0.146 0.000 1.181 96 A CA 1.859 53.974 52.037 0.130 0.000 0.623 96 A CB -0.905 18.117 19.000 0.037 0.000 0.818 96 A HN 0.358 nan 8.150 nan 0.000 0.443 97 A N -0.147 122.724 122.820 0.083 0.000 1.902 97 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 97 A C 2.545 180.168 177.584 0.065 0.000 1.181 97 A CA 2.380 54.455 52.037 0.064 0.000 0.623 97 A CB -1.029 17.987 19.000 0.026 0.000 0.818 97 A HN 0.874 nan 8.150 nan 0.000 0.443 98 S N -1.224 114.512 115.700 0.061 0.000 2.356 98 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 98 S C 1.876 176.493 174.600 0.028 0.000 1.032 98 S CA 1.711 59.925 58.200 0.024 0.000 1.005 98 S CB -0.636 62.576 63.200 0.020 0.000 0.867 98 S HN 0.573 nan 8.310 nan 0.000 0.449 99 F N 2.466 122.413 119.950 -0.006 0.000 2.069 99 F HA -0.013 4.514 4.527 -0.000 0.000 0.298 99 F C 2.452 178.276 175.800 0.039 0.000 1.113 99 F CA 2.216 60.250 58.000 0.058 0.000 1.214 99 F CB -0.575 38.522 39.000 0.162 0.000 0.978 99 F HN 0.232 nan 8.300 nan 0.000 0.474 100 K N 0.686 121.289 120.400 0.338 0.000 2.032 100 K HA -0.283 4.037 4.320 -0.000 0.000 0.209 100 K C 2.361 178.966 176.600 0.007 0.000 1.048 100 K CA 1.857 58.267 56.287 0.205 0.000 0.927 100 K CB -0.387 32.214 32.500 0.169 0.000 0.712 100 K HN 0.276 nan 8.250 nan 0.000 0.441 101 K N 0.409 120.789 120.400 -0.033 0.000 2.160 101 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 101 K C 2.042 178.539 176.600 -0.172 0.000 1.047 101 K CA 1.486 57.723 56.287 -0.083 0.000 0.930 101 K CB -0.048 32.408 32.500 -0.073 0.000 0.720 101 K HN 0.181 nan 8.250 nan 0.000 0.450 102 L N -0.597 120.420 121.223 -0.342 0.000 2.316 102 L HA 0.056 4.396 4.340 -0.000 0.000 0.207 102 L C 1.077 177.643 176.870 -0.506 0.000 1.070 102 L CA 1.114 55.643 54.840 -0.519 0.000 0.820 102 L CB 0.070 41.621 42.059 -0.846 0.000 0.992 102 L HN 0.108 nan 8.230 nan 0.000 0.466 103 Y N -0.897 119.238 120.300 -0.276 0.000 2.458 103 Y HA 0.237 4.787 4.550 -0.000 0.000 0.256 103 Y C 1.771 177.596 175.900 -0.124 0.000 1.159 103 Y CA -0.028 57.911 58.100 -0.267 0.000 1.261 103 Y CB 0.056 38.189 38.460 -0.545 0.000 1.119 103 Y HN 0.149 nan 8.280 nan 0.000 0.524 104 K N -0.003 120.414 120.400 0.028 0.000 5.503 104 K HA -0.262 4.058 4.320 -0.000 0.000 0.447 104 K C 0.527 177.182 176.600 0.090 0.000 0.396 104 K CA 2.019 58.333 56.287 0.046 0.000 1.904 104 K CB -1.839 30.681 32.500 0.034 0.000 0.786 104 K HN 0.334 nan 8.250 nan 0.000 0.639 105 T N 3.089 117.727 114.554 0.141 0.000 2.901 105 T HA 0.384 4.734 4.350 -0.000 0.000 0.301 105 T C -2.504 172.339 174.700 0.239 0.000 1.012 105 T CA -1.372 60.822 62.100 0.157 0.000 1.135 105 T CB 0.747 69.715 68.868 0.167 0.000 0.936 105 T HN 0.240 nan 8.240 nan 0.000 0.539 106 P HA 0.135 nan 4.420 nan 0.000 0.268 106 P C 0.334 177.668 177.300 0.057 0.000 1.205 106 P CA -0.370 62.742 63.100 0.019 0.000 0.771 106 P CB 0.320 31.835 31.700 -0.308 0.000 0.858 107 I N 4.552 125.135 120.570 0.022 0.000 2.828 107 I HA -0.021 4.149 4.170 -0.000 0.000 0.292 107 I C -2.011 174.012 176.117 -0.157 0.000 1.206 107 I CA -1.584 59.450 61.300 -0.443 0.000 1.420 107 I CB 0.194 37.872 38.000 -0.536 0.000 1.368 107 I HN 0.221 nan 8.210 nan 0.000 0.556 108 P HA 0.036 nan 4.420 nan 0.000 0.268 108 P C 0.519 177.767 177.300 -0.087 0.000 1.205 108 P CA -0.172 62.878 63.100 -0.083 0.000 0.771 108 P CB 0.634 32.282 31.700 -0.087 0.000 0.858 109 I N 5.477 126.016 120.570 -0.051 0.000 2.194 109 I HA -0.183 3.987 4.170 -0.000 0.000 0.246 109 I C -0.792 175.313 176.117 -0.019 0.000 1.093 109 I CA 2.111 63.425 61.300 0.025 0.000 1.355 109 I CB -2.179 35.903 38.000 0.136 0.000 1.046 109 I HN 0.501 nan 8.210 nan 0.000 0.413 110 P HA -0.126 nan 4.420 nan 0.000 0.217 110 P C 1.559 178.779 177.300 -0.132 0.000 1.150 110 P CA 1.839 64.887 63.100 -0.086 0.000 0.832 110 P CB -0.034 31.662 31.700 -0.006 0.000 0.787 111 A N -1.279 121.470 122.820 -0.120 0.000 1.929 111 A HA -0.167 4.152 4.320 -0.000 0.000 0.216 111 A C 2.062 179.546 177.584 -0.166 0.000 1.176 111 A CA 1.107 53.063 52.037 -0.135 0.000 0.628 111 A CB -1.769 17.096 19.000 -0.225 0.000 0.816 111 A HN 0.142 nan 8.150 nan 0.000 0.444 112 F N 1.126 120.886 119.950 -0.316 0.000 2.186 112 F HA -0.021 4.506 4.527 -0.000 0.000 0.299 112 F C 2.454 178.017 175.800 -0.394 0.000 1.090 112 F CA 0.953 58.755 58.000 -0.330 0.000 1.307 112 F CB -0.429 38.398 39.000 -0.288 0.000 1.019 112 F HN 0.243 nan 8.300 nan 0.000 0.489 113 A N -0.232 122.344 122.820 -0.408 0.000 1.908 113 A HA -0.270 4.050 4.320 -0.000 0.000 0.218 113 A C 1.920 178.963 177.584 -0.900 0.000 1.181 113 A CA 2.168 53.777 52.037 -0.713 0.000 0.627 113 A CB -1.265 17.018 19.000 -1.196 0.000 0.818 113 A HN 0.486 nan 8.150 nan 0.000 0.445 114 D N -1.416 118.669 120.400 -0.526 0.000 2.224 114 D HA -0.094 4.546 4.640 -0.000 0.000 0.205 114 D C 2.180 178.333 176.300 -0.244 0.000 0.965 114 D CA 0.654 54.518 54.000 -0.227 0.000 0.852 114 D CB 0.037 40.833 40.800 -0.006 0.000 0.947 114 D HN 0.140 nan 8.370 nan 0.000 0.494 115 R N 0.029 120.319 120.500 -0.350 0.000 2.073 115 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 115 R C 2.390 178.445 176.300 -0.408 0.000 1.134 115 R CA 0.662 56.567 56.100 -0.325 0.000 0.952 115 R CB -0.915 29.169 30.300 -0.361 0.000 0.850 115 R HN 0.359 nan 8.270 nan 0.000 0.433 116 L N -0.689 120.124 121.223 -0.684 0.000 2.056 116 L HA -0.074 4.266 4.340 -0.000 0.000 0.207 116 L C 2.504 179.169 176.870 -0.342 0.000 1.078 116 L CA 1.507 55.968 54.840 -0.632 0.000 0.749 116 L CB -1.028 40.445 42.059 -0.977 0.000 0.901 116 L HN 0.307 nan 8.230 nan 0.000 0.433 117 G N -0.736 107.883 108.800 -0.303 0.000 2.446 117 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.217 117 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.217 117 G C 1.494 176.406 174.900 0.020 0.000 1.168 117 G CA 0.251 45.342 45.100 -0.015 0.000 0.771 117 G HN 0.284 nan 8.290 nan 0.000 0.551 118 Q N -0.557 119.253 119.800 0.017 0.000 2.096 118 Q HA -0.147 4.193 4.340 -0.000 0.000 0.204 118 Q C 2.228 178.284 176.000 0.093 0.000 0.982 118 Q CA 1.252 57.084 55.803 0.047 0.000 0.850 118 Q CB -0.530 28.235 28.738 0.044 0.000 0.901 118 Q HN 0.643 nan 8.270 nan 0.000 0.422 119 Y N 1.273 121.528 120.300 -0.075 0.000 2.145 119 Y HA -0.204 4.346 4.550 -0.000 0.000 0.286 119 Y C 2.271 178.193 175.900 0.036 0.000 1.145 119 Y CA 1.126 59.210 58.100 -0.027 0.000 1.148 119 Y CB -0.329 38.036 38.460 -0.159 0.000 0.981 119 Y HN -0.159 nan 8.280 nan 0.000 0.507 120 V N 0.848 120.688 119.914 -0.123 0.000 2.358 120 V HA -0.281 3.839 4.120 -0.000 0.000 0.246 120 V C 2.468 178.563 176.094 0.002 0.000 1.047 120 V CA 2.159 64.348 62.300 -0.186 0.000 1.035 120 V CB -0.767 30.913 31.823 -0.238 0.000 0.658 120 V HN 0.435 nan 8.190 nan 0.000 0.452 121 Q N 0.425 120.226 119.800 0.002 0.000 2.170 121 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 121 Q C 2.217 178.215 176.000 -0.003 0.000 0.976 121 Q CA 1.970 57.771 55.803 -0.003 0.000 0.858 121 Q CB -0.262 28.469 28.738 -0.012 0.000 0.907 121 Q HN 0.620 nan 8.270 nan 0.000 0.433 122 A N 0.012 122.861 122.820 0.049 0.000 1.972 122 A HA -0.173 4.147 4.320 -0.000 0.000 0.219 122 A C 1.143 178.733 177.584 0.010 0.000 1.169 122 A CA 1.470 53.531 52.037 0.040 0.000 0.635 122 A CB -0.745 18.337 19.000 0.135 0.000 0.810 122 A HN 0.463 nan 8.150 nan 0.000 0.446 123 H N -0.216 118.811 119.070 -0.071 0.000 2.607 123 H HA 0.159 4.715 4.556 -0.000 0.000 0.288 123 H C 1.241 176.518 175.328 -0.085 0.000 1.058 123 H CA 1.165 57.181 56.048 -0.053 0.000 1.178 123 H CB -0.144 29.597 29.762 -0.034 0.000 1.340 123 H HN 0.587 nan 8.280 nan 0.000 0.591 124 T N -3.541 110.978 114.554 -0.059 0.000 3.209 124 T HA 0.199 4.549 4.350 -0.000 0.000 0.295 124 T C 1.064 175.609 174.700 -0.258 0.000 0.977 124 T CA -0.185 61.839 62.100 -0.128 0.000 0.922 124 T CB -0.231 68.572 68.868 -0.108 0.000 1.152 124 T HN 0.226 nan 8.240 nan 0.000 0.527 125 L N -0.243 120.730 121.223 -0.416 0.000 2.590 125 L HA 0.479 4.819 4.340 -0.000 0.000 0.227 125 L C -0.545 175.831 176.870 -0.823 0.000 1.099 125 L CA -0.130 54.288 54.840 -0.703 0.000 0.872 125 L CB 0.270 41.711 42.059 -1.030 0.000 1.088 125 L HN 0.274 nan 8.230 nan 0.000 0.479 126 Y N -1.472 118.773 120.300 -0.092 0.000 2.553 126 Y HA 0.181 4.731 4.550 -0.000 0.000 0.347 126 Y C 0.801 176.651 175.900 -0.084 0.000 1.019 126 Y CA -1.615 56.434 58.100 -0.085 0.000 1.032 126 Y CB 0.722 39.125 38.460 -0.095 0.000 1.284 126 Y HN -0.040 nan 8.280 nan 0.000 0.466 127 N N -1.153 117.604 118.700 0.095 0.000 2.412 127 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 127 N C 0.570 176.091 175.510 0.019 0.000 1.101 127 N CA 0.673 53.741 53.050 0.030 0.000 0.881 127 N CB 0.133 38.629 38.487 0.016 0.000 0.969 127 N HN 0.479 nan 8.380 nan 0.000 0.459 128 S N -0.070 115.649 115.700 0.032 0.000 2.593 128 S HA 0.122 4.592 4.470 -0.000 0.000 0.217 128 S C 0.640 175.216 174.600 -0.040 0.000 0.966 128 S CA -0.193 57.994 58.200 -0.021 0.000 0.914 128 S CB -0.414 62.749 63.200 -0.060 0.000 0.776 128 S HN 0.303 nan 8.310 nan 0.000 0.523 129 V N -1.582 118.318 119.914 -0.023 0.000 3.130 129 V HA 0.708 4.828 4.120 -0.000 0.000 0.310 129 V C -0.672 175.395 176.094 -0.044 0.000 1.158 129 V CA -1.549 60.713 62.300 -0.063 0.000 1.029 129 V CB 1.878 33.619 31.823 -0.137 0.000 1.057 129 V HN 0.292 nan 8.190 nan 0.000 0.436 130 R N 1.902 122.368 120.500 -0.058 0.000 2.532 130 R HA 0.707 5.047 4.340 -0.000 0.000 0.295 130 R C -2.779 173.482 176.300 -0.065 0.000 0.968 130 R CA -1.806 54.260 56.100 -0.057 0.000 0.916 130 R CB 2.113 32.367 30.300 -0.077 0.000 1.124 130 R HN 0.640 nan 8.270 nan 0.000 0.463 131 P HA 0.080 nan 4.420 nan 0.000 0.272 131 P C -0.957 176.294 177.300 -0.083 0.000 1.240 131 P CA -0.142 62.957 63.100 -0.003 0.000 0.791 131 P CB 0.354 32.071 31.700 0.027 0.000 0.978 132 F N 0.107 120.019 119.950 -0.063 0.000 2.495 132 F HA 0.281 4.808 4.527 -0.000 0.000 0.365 132 F C 1.785 177.565 175.800 -0.033 0.000 1.090 132 F CA 0.628 58.580 58.000 -0.079 0.000 1.235 132 F CB 0.080 38.994 39.000 -0.143 0.000 1.119 132 F HN 0.289 nan 8.300 nan 0.000 0.562 133 G N 3.164 112.032 108.800 0.114 0.000 3.709 133 G HA2 0.444 4.404 3.960 -0.000 0.000 0.272 133 G HA3 0.444 4.404 3.960 -0.000 0.000 0.272 133 G C -0.858 174.106 174.900 0.106 0.000 1.259 133 G CA -0.020 45.135 45.100 0.092 0.000 1.512 133 G HN 0.577 nan 8.290 nan 0.000 0.625 134 V N -4.052 115.937 119.914 0.127 0.000 3.120 134 V HA 0.807 4.927 4.120 -0.000 0.000 0.303 134 V C -0.616 175.539 176.094 0.103 0.000 1.238 134 V CA -1.073 61.291 62.300 0.106 0.000 1.008 134 V CB 1.706 33.551 31.823 0.037 0.000 1.064 134 V HN -0.019 nan 8.190 nan 0.000 0.434 135 S N 1.120 116.898 115.700 0.129 0.000 2.472 135 S HA 0.838 5.308 4.470 -0.000 0.000 0.303 135 S C -0.268 174.435 174.600 0.173 0.000 1.099 135 S CA -0.392 57.883 58.200 0.125 0.000 1.077 135 S CB 1.742 65.009 63.200 0.112 0.000 1.031 135 S HN 1.011 nan 8.310 nan 0.000 0.487 136 T N 3.933 118.598 114.554 0.185 0.000 2.824 136 T HA 0.498 4.848 4.350 -0.000 0.000 0.282 136 T C -0.591 174.297 174.700 0.313 0.000 0.993 136 T CA -0.561 61.703 62.100 0.273 0.000 0.967 136 T CB 0.689 69.710 68.868 0.254 0.000 0.960 136 T HN 0.351 nan 8.240 nan 0.000 0.441 137 I N 4.901 125.628 120.570 0.261 0.000 2.336 137 I HA 0.614 4.784 4.170 -0.000 0.000 0.292 137 I C -0.418 175.891 176.117 0.320 0.000 0.991 137 I CA -0.888 60.536 61.300 0.206 0.000 1.227 137 I CB 0.483 38.600 38.000 0.195 0.000 1.366 137 I HN 0.730 nan 8.210 nan 0.000 0.466 138 F N 2.974 123.075 119.950 0.250 0.000 2.693 138 F HA 0.914 5.441 4.527 -0.000 0.000 0.309 138 F C -0.307 175.748 175.800 0.426 0.000 1.129 138 F CA -0.680 57.419 58.000 0.165 0.000 0.948 138 F CB 1.728 40.780 39.000 0.086 0.000 1.315 138 F HN 0.686 nan 8.300 nan 0.000 0.447 139 G N -0.536 108.585 108.800 0.536 0.000 2.320 139 G HA2 0.683 4.643 3.960 -0.000 0.000 0.296 139 G HA3 0.683 4.643 3.960 -0.000 0.000 0.296 139 G C -1.135 174.004 174.900 0.399 0.000 1.306 139 G CA -0.033 45.357 45.100 0.484 0.000 0.836 139 G HN 2.026 nan 8.290 nan 0.000 0.517 140 G N -2.301 106.680 108.800 0.301 0.000 2.340 140 G HA2 0.620 4.580 3.960 -0.000 0.000 0.299 140 G HA3 0.620 4.580 3.960 -0.000 0.000 0.299 140 G C -1.864 173.176 174.900 0.233 0.000 1.291 140 G CA 0.248 45.477 45.100 0.215 0.000 0.841 140 G HN 1.426 nan 8.290 nan 0.000 0.500 141 V N 1.807 121.847 119.914 0.210 0.000 2.483 141 V HA 0.650 4.770 4.120 -0.000 0.000 0.295 141 V C -0.323 175.914 176.094 0.238 0.000 1.035 141 V CA -0.083 62.336 62.300 0.197 0.000 0.896 141 V CB 1.298 33.180 31.823 0.098 0.000 0.986 141 V HN 1.073 nan 8.190 nan 0.000 0.447 142 D N 2.956 123.497 120.400 0.235 0.000 2.898 142 D HA 0.229 4.869 4.640 -0.000 0.000 0.266 142 D C 0.936 177.311 176.300 0.125 0.000 1.173 142 D CA -0.733 53.369 54.000 0.169 0.000 1.078 142 D CB 0.545 41.438 40.800 0.155 0.000 1.326 142 D HN 0.176 nan 8.370 nan 0.000 0.622 143 K N -0.799 119.657 120.400 0.095 0.000 2.281 143 K HA -0.086 4.234 4.320 -0.000 0.000 0.203 143 K C -0.178 176.480 176.600 0.097 0.000 1.046 143 K CA 1.013 57.344 56.287 0.075 0.000 0.938 143 K CB -0.429 32.107 32.500 0.060 0.000 0.737 143 K HN 0.386 nan 8.250 nan 0.000 0.458 144 N N -0.128 118.671 118.700 0.165 0.000 2.401 144 N HA 0.187 4.927 4.740 -0.000 0.000 0.264 144 N C -0.237 175.357 175.510 0.139 0.000 1.238 144 N CA 0.286 53.436 53.050 0.167 0.000 0.889 144 N CB 1.545 40.159 38.487 0.212 0.000 1.196 144 N HN 0.334 nan 8.380 nan 0.000 0.511 145 G N 0.402 109.263 108.800 0.102 0.000 2.545 145 G HA2 0.041 4.001 3.960 -0.000 0.000 0.216 145 G HA3 0.041 4.001 3.960 -0.000 0.000 0.216 145 G C -0.701 174.182 174.900 -0.028 0.000 1.314 145 G CA -0.516 44.581 45.100 -0.004 0.000 0.906 145 G HN 0.451 nan 8.290 nan 0.000 0.563 146 A N -0.324 122.390 122.820 -0.176 0.000 2.293 146 A HA 0.845 5.165 4.320 -0.000 0.000 0.302 146 A C -0.318 177.010 177.584 -0.428 0.000 1.119 146 A CA 0.215 52.171 52.037 -0.135 0.000 0.823 146 A CB 0.863 19.808 19.000 -0.092 0.000 1.097 146 A HN 1.457 nan 8.150 nan 0.000 0.491 147 H N -0.298 118.792 119.070 0.034 0.000 2.966 147 H HA 0.538 5.094 4.556 -0.000 0.000 0.347 147 H C -1.255 174.038 175.328 -0.059 0.000 1.048 147 H CA -0.392 55.645 56.048 -0.018 0.000 1.295 147 H CB 1.478 31.330 29.762 0.151 0.000 1.744 147 H HN 0.589 nan 8.280 nan 0.000 0.513 148 L N 3.398 124.531 121.223 -0.150 0.000 2.346 148 L HA 0.591 4.931 4.340 -0.000 0.000 0.276 148 L C -1.690 174.951 176.870 -0.382 0.000 1.006 148 L CA -0.418 54.340 54.840 -0.138 0.000 0.817 148 L CB 0.646 42.649 42.059 -0.093 0.000 1.272 148 L HN 0.609 nan 8.230 nan 0.000 0.421 149 Y N 4.249 124.388 120.300 -0.268 0.000 2.581 149 Y HA 0.692 5.242 4.550 -0.000 0.000 0.345 149 Y C -0.448 175.156 175.900 -0.494 0.000 1.036 149 Y CA -0.699 57.155 58.100 -0.410 0.000 1.042 149 Y CB 2.279 40.147 38.460 -0.987 0.000 1.289 149 Y HN 0.577 nan 8.280 nan 0.000 0.471 150 M N 3.430 123.009 119.600 -0.035 0.000 2.267 150 M HA 0.568 5.048 4.480 -0.000 0.000 0.289 150 M C -2.404 174.034 176.300 0.231 0.000 1.043 150 M CA -0.922 54.352 55.300 -0.044 0.000 0.928 150 M CB 1.493 33.834 32.600 -0.431 0.000 1.613 150 M HN 0.637 nan 8.290 nan 0.000 0.450 151 L N 4.722 126.110 121.223 0.276 0.000 2.322 151 L HA 0.625 4.965 4.340 -0.000 0.000 0.281 151 L C -0.848 176.111 176.870 0.148 0.000 1.014 151 L CA 0.095 55.088 54.840 0.255 0.000 0.815 151 L CB 1.471 43.664 42.059 0.223 0.000 1.247 151 L HN 0.634 nan 8.230 nan 0.000 0.421 152 E N 5.049 125.322 120.200 0.123 0.000 2.250 152 E HA 0.379 4.729 4.350 -0.000 0.000 0.269 152 E C -2.090 174.548 176.600 0.062 0.000 1.018 152 E CA -2.158 54.298 56.400 0.093 0.000 0.873 152 E CB 0.815 30.573 29.700 0.096 0.000 1.134 152 E HN 0.403 nan 8.360 nan 0.000 0.403 153 P HA -0.155 nan 4.420 nan 0.000 0.222 153 P C 1.190 178.521 177.300 0.052 0.000 1.142 153 P CA 1.439 64.587 63.100 0.080 0.000 0.788 153 P CB 0.222 31.976 31.700 0.090 0.000 0.767 154 S N -2.110 113.608 115.700 0.030 0.000 2.522 154 S HA 0.152 4.622 4.470 -0.000 0.000 0.227 154 S C 1.735 176.328 174.600 -0.012 0.000 0.986 154 S CA 0.807 59.007 58.200 -0.000 0.000 0.929 154 S CB -1.069 62.128 63.200 -0.006 0.000 0.769 154 S HN 0.271 nan 8.310 nan 0.000 0.529 155 G N 0.493 109.294 108.800 0.001 0.000 2.176 155 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 155 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 155 G C 0.129 175.023 174.900 -0.010 0.000 0.986 155 G CA 0.199 45.298 45.100 -0.001 0.000 0.643 155 G HN 0.939 nan 8.290 nan 0.000 0.522 156 S N 0.372 116.036 115.700 -0.060 0.000 2.565 156 S HA 0.709 5.179 4.470 -0.000 0.000 0.276 156 S C -0.201 174.318 174.600 -0.135 0.000 1.326 156 S CA 0.466 58.534 58.200 -0.220 0.000 1.045 156 S CB 0.464 63.574 63.200 -0.150 0.000 0.918 156 S HN 1.678 nan 8.310 nan 0.000 0.505 157 Y N 1.138 121.170 120.300 -0.446 0.000 2.604 157 Y HA 0.762 5.312 4.550 -0.000 0.000 0.331 157 Y C -1.767 173.896 175.900 -0.395 0.000 1.158 157 Y CA -1.792 56.184 58.100 -0.206 0.000 1.056 157 Y CB 0.178 38.642 38.460 0.007 0.000 1.330 157 Y HN 0.691 nan 8.280 nan 0.000 0.457 158 W N 0.537 122.201 121.300 0.606 0.000 3.018 158 W HA 0.717 5.377 4.660 -0.000 0.000 0.352 158 W C -0.193 176.606 176.519 0.467 0.000 1.230 158 W CA -1.437 56.141 57.345 0.390 0.000 1.162 158 W CB 1.950 31.415 29.460 0.009 0.000 1.483 158 W HN 0.940 nan 8.180 nan 0.000 0.584 159 G N 0.509 109.541 108.800 0.387 0.000 2.395 159 G HA2 0.558 4.518 3.960 -0.000 0.000 0.283 159 G HA3 0.558 4.518 3.960 -0.000 0.000 0.283 159 G C -1.942 172.930 174.900 -0.047 0.000 1.178 159 G CA -0.031 45.032 45.100 -0.062 0.000 0.837 159 G HN 0.303 nan 8.290 nan 0.000 0.518 160 Y N -0.145 120.065 120.300 -0.149 0.000 2.602 160 Y HA 0.421 4.971 4.550 -0.000 0.000 0.342 160 Y C 1.278 177.118 175.900 -0.101 0.000 1.029 160 Y CA -1.144 56.912 58.100 -0.074 0.000 1.080 160 Y CB 2.635 41.079 38.460 -0.027 0.000 1.284 160 Y HN 0.503 nan 8.280 nan 0.000 0.485 161 K N 0.655 121.106 120.400 0.085 0.000 2.202 161 K HA 0.328 4.648 4.320 -0.000 0.000 0.201 161 K C 0.396 177.018 176.600 0.037 0.000 1.051 161 K CA 0.702 56.999 56.287 0.017 0.000 0.977 161 K CB 0.484 32.981 32.500 -0.005 0.000 0.792 161 K HN 0.765 nan 8.250 nan 0.000 0.469 162 G N 0.031 108.891 108.800 0.100 0.000 2.706 162 G HA2 0.673 4.633 3.960 -0.000 0.000 0.297 162 G HA3 0.673 4.633 3.960 -0.000 0.000 0.297 162 G C -1.852 173.120 174.900 0.120 0.000 1.403 162 G CA -0.521 44.621 45.100 0.069 0.000 0.954 162 G HN 0.149 nan 8.290 nan 0.000 0.500 163 A N -0.232 122.595 122.820 0.012 0.000 2.549 163 A HA 1.048 5.368 4.320 -0.000 0.000 0.297 163 A C -0.472 177.085 177.584 -0.046 0.000 1.061 163 A CA -0.076 51.905 52.037 -0.092 0.000 0.690 163 A CB 1.811 20.570 19.000 -0.402 0.000 1.287 163 A HN 2.403 nan 8.150 nan 0.000 0.402 164 A N 0.332 123.132 122.820 -0.033 0.000 2.574 164 A HA 0.943 5.263 4.320 -0.000 0.000 0.297 164 A C -0.548 177.045 177.584 0.016 0.000 1.062 164 A CA 0.062 52.103 52.037 0.008 0.000 0.686 164 A CB 1.644 20.660 19.000 0.027 0.000 1.285 164 A HN 1.963 nan 8.150 nan 0.000 0.403 165 T N -0.379 114.195 114.554 0.033 0.000 2.853 165 T HA 0.799 5.149 4.350 -0.000 0.000 0.311 165 T C -0.015 174.715 174.700 0.052 0.000 1.307 165 T CA 1.114 63.243 62.100 0.048 0.000 1.019 165 T CB 1.263 70.168 68.868 0.060 0.000 1.264 165 T HN 2.866 nan 8.240 nan 0.000 0.497 166 G N 2.701 111.534 108.800 0.054 0.000 2.409 166 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.421 166 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.421 166 G C 0.249 175.169 174.900 0.032 0.000 1.259 166 G CA 0.431 45.560 45.100 0.048 0.000 1.011 166 G HN 0.948 nan 8.290 nan 0.000 0.497 167 K N -0.110 120.303 120.400 0.021 0.000 2.020 167 K HA 0.014 4.334 4.320 -0.000 0.000 0.212 167 K C 2.267 178.863 176.600 -0.007 0.000 1.050 167 K CA 2.832 59.121 56.287 0.003 0.000 0.929 167 K CB -0.861 31.632 32.500 -0.012 0.000 0.714 167 K HN 1.216 nan 8.250 nan 0.000 0.443 168 G N 0.169 108.960 108.800 -0.014 0.000 3.591 168 G HA2 0.002 3.962 3.960 -0.000 0.000 0.282 168 G HA3 0.002 3.962 3.960 -0.000 0.000 0.282 168 G C 0.788 175.689 174.900 0.001 0.000 1.238 168 G CA -0.141 44.948 45.100 -0.019 0.000 0.993 168 G HN 0.377 nan 8.290 nan 0.000 0.542 169 R N -0.358 120.151 120.500 0.015 0.000 2.152 169 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 169 R C 1.627 177.944 176.300 0.029 0.000 1.117 169 R CA 1.413 57.529 56.100 0.027 0.000 0.981 169 R CB -0.155 30.168 30.300 0.038 0.000 0.870 169 R HN 0.340 nan 8.270 nan 0.000 0.451 170 Q N 1.210 121.023 119.800 0.022 0.000 2.020 170 Q HA 0.021 4.360 4.340 -0.000 0.000 0.198 170 Q C 2.324 178.335 176.000 0.018 0.000 0.974 170 Q CA 2.081 57.897 55.803 0.022 0.000 0.829 170 Q CB -0.046 28.703 28.738 0.017 0.000 0.894 170 Q HN 0.322 nan 8.270 nan 0.000 0.433 171 S N 1.388 117.094 115.700 0.010 0.000 2.353 171 S HA -0.246 4.224 4.470 -0.000 0.000 0.222 171 S C 2.119 176.730 174.600 0.018 0.000 1.035 171 S CA 1.167 59.373 58.200 0.009 0.000 1.025 171 S CB -0.811 62.389 63.200 -0.001 0.000 0.902 171 S HN 0.506 nan 8.310 nan 0.000 0.440 172 A N 2.231 125.063 122.820 0.019 0.000 1.859 172 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 172 A C 2.101 179.705 177.584 0.034 0.000 1.198 172 A CA 1.935 53.988 52.037 0.028 0.000 0.629 172 A CB -0.730 18.286 19.000 0.027 0.000 0.830 172 A HN 0.480 nan 8.150 nan 0.000 0.446 173 K N -0.451 119.971 120.400 0.037 0.000 2.113 173 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 173 K C 2.299 178.921 176.600 0.037 0.000 1.047 173 K CA 1.258 57.572 56.287 0.045 0.000 0.928 173 K CB -0.401 32.130 32.500 0.053 0.000 0.716 173 K HN 0.497 nan 8.250 nan 0.000 0.446 174 A N 1.772 124.609 122.820 0.030 0.000 1.851 174 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 174 A C 2.006 179.605 177.584 0.025 0.000 1.195 174 A CA 1.601 53.653 52.037 0.024 0.000 0.622 174 A CB -0.395 18.616 19.000 0.019 0.000 0.831 174 A HN 0.173 nan 8.150 nan 0.000 0.444 175 E N -0.022 120.194 120.200 0.027 0.000 2.085 175 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 175 E C 2.069 178.689 176.600 0.034 0.000 0.994 175 E CA 0.829 57.248 56.400 0.031 0.000 0.801 175 E CB -0.501 29.221 29.700 0.036 0.000 0.743 175 E HN 0.446 nan 8.360 nan 0.000 0.453 176 L N 1.247 122.491 121.223 0.035 0.000 2.046 176 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 176 L C 2.205 179.093 176.870 0.030 0.000 1.077 176 L CA 1.582 56.444 54.840 0.035 0.000 0.747 176 L CB -1.215 40.870 42.059 0.042 0.000 0.896 176 L HN 0.223 nan 8.230 nan 0.000 0.432 177 E N -0.226 119.992 120.200 0.029 0.000 2.110 177 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 177 E C 2.139 178.748 176.600 0.015 0.000 0.988 177 E CA 1.010 57.423 56.400 0.021 0.000 0.804 177 E CB 0.018 29.730 29.700 0.019 0.000 0.745 177 E HN 0.489 nan 8.360 nan 0.000 0.458 178 K N 0.773 121.184 120.400 0.019 0.000 1.985 178 K HA -0.134 4.186 4.320 -0.000 0.000 0.210 178 K C 2.299 178.909 176.600 0.017 0.000 1.047 178 K CA 1.024 57.321 56.287 0.017 0.000 0.932 178 K CB -0.259 32.254 32.500 0.021 0.000 0.716 178 K HN 0.066 nan 8.250 nan 0.000 0.439 179 L N 1.280 122.516 121.223 0.022 0.000 1.997 179 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 179 L C 1.410 178.287 176.870 0.010 0.000 1.074 179 L CA 0.949 55.802 54.840 0.021 0.000 0.763 179 L CB -0.727 41.347 42.059 0.024 0.000 0.890 179 L HN 0.013 nan 8.230 nan 0.000 0.434 185 S N 1.942 117.637 115.700 -0.010 0.000 2.646 185 S HA 0.744 5.214 4.470 -0.000 0.000 0.276 185 S C 1.172 175.797 174.600 0.042 0.000 1.222 185 S CA -0.061 58.144 58.200 0.007 0.000 1.014 185 S CB 1.535 64.738 63.200 0.005 0.000 0.991 185 S HN 1.300 nan 8.310 nan 0.000 0.533 186 A N 1.945 124.816 122.820 0.086 0.000 1.908 186 A HA -0.118 4.202 4.320 -0.000 0.000 0.218 186 A C 2.301 180.070 177.584 0.309 0.000 1.181 186 A CA 1.737 53.910 52.037 0.226 0.000 0.627 186 A CB -0.885 18.241 19.000 0.210 0.000 0.818 186 A HN 0.827 nan 8.150 nan 0.000 0.445 187 R N -0.471 120.181 120.500 0.253 0.000 2.091 187 R HA -0.080 4.260 4.340 -0.000 0.000 0.238 187 R C 2.178 178.456 176.300 -0.037 0.000 1.136 187 R CA 1.564 57.735 56.100 0.119 0.000 0.959 187 R CB -0.274 30.074 30.300 0.080 0.000 0.856 187 R HN 0.528 nan 8.270 nan 0.000 0.437 188 E N -0.410 119.766 120.200 -0.039 0.000 2.107 188 E HA -0.042 4.308 4.350 -0.000 0.000 0.191 188 E C 1.805 178.356 176.600 -0.083 0.000 0.982 188 E CA 1.197 57.535 56.400 -0.103 0.000 0.809 188 E CB -0.102 29.552 29.700 -0.078 0.000 0.756 188 E HN 0.348 nan 8.360 nan 0.000 0.459 189 A N 0.687 123.489 122.820 -0.029 0.000 1.902 189 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 189 A C 2.565 180.124 177.584 -0.043 0.000 1.181 189 A CA 1.384 53.409 52.037 -0.021 0.000 0.623 189 A CB -0.634 18.365 19.000 -0.002 0.000 0.818 189 A HN 0.139 nan 8.150 nan 0.000 0.443 190 V N 0.165 120.028 119.914 -0.086 0.000 2.287 190 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 190 V C 2.495 178.529 176.094 -0.099 0.000 1.053 190 V CA 2.471 64.671 62.300 -0.167 0.000 1.027 190 V CB -0.713 30.883 31.823 -0.378 0.000 0.646 190 V HN 0.546 nan 8.190 nan 0.000 0.447 191 K N -0.587 119.739 120.400 -0.124 0.000 1.985 191 K HA -0.263 4.057 4.320 -0.000 0.000 0.210 191 K C 2.363 179.059 176.600 0.159 0.000 1.047 191 K CA 1.852 58.089 56.287 -0.083 0.000 0.932 191 K CB -0.291 31.896 32.500 -0.521 0.000 0.716 191 K HN 0.268 nan 8.250 nan 0.000 0.439 192 Q N 0.554 120.409 119.800 0.092 0.000 2.112 192 Q HA -0.169 4.171 4.340 -0.000 0.000 0.206 192 Q C 1.854 177.944 176.000 0.151 0.000 0.987 192 Q CA 2.111 58.030 55.803 0.194 0.000 0.858 192 Q CB -0.427 28.364 28.738 0.089 0.000 0.905 192 Q HN 0.372 nan 8.270 nan 0.000 0.420 193 A N 0.108 122.979 122.820 0.085 0.000 1.865 193 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 193 A C 2.289 179.951 177.584 0.130 0.000 1.191 193 A CA 2.289 54.372 52.037 0.076 0.000 0.623 193 A CB -1.341 17.676 19.000 0.028 0.000 0.826 193 A HN 0.491 nan 8.150 nan 0.000 0.444 194 A N -0.373 122.537 122.820 0.151 0.000 1.917 194 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 194 A C 2.143 179.913 177.584 0.310 0.000 1.182 194 A CA 2.301 54.480 52.037 0.236 0.000 0.633 194 A CB -0.510 18.604 19.000 0.189 0.000 0.819 194 A HN 0.617 nan 8.150 nan 0.000 0.448 195 K N -0.347 120.178 120.400 0.209 0.000 1.985 195 K HA -0.117 4.203 4.320 -0.000 0.000 0.210 195 K C 1.833 178.534 176.600 0.169 0.000 1.047 195 K CA 1.607 57.971 56.287 0.128 0.000 0.932 195 K CB -0.306 32.217 32.500 0.037 0.000 0.716 195 K HN 0.377 nan 8.250 nan 0.000 0.439 196 I N 1.965 122.616 120.570 0.134 0.000 2.236 196 I HA -0.308 3.862 4.170 -0.000 0.000 0.249 196 I C 2.298 178.473 176.117 0.095 0.000 1.102 196 I CA 1.277 62.636 61.300 0.097 0.000 1.365 196 I CB -1.047 36.999 38.000 0.076 0.000 1.051 196 I HN 0.283 nan 8.210 nan 0.000 0.420 197 I N -0.220 120.429 120.570 0.132 0.000 2.286 197 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 197 I C 2.664 178.770 176.117 -0.019 0.000 1.104 197 I CA 1.440 62.776 61.300 0.061 0.000 1.397 197 I CB -1.185 36.884 38.000 0.114 0.000 1.072 197 I HN 0.143 nan 8.210 nan 0.000 0.417 198 Y N 0.766 121.096 120.300 0.050 0.000 2.181 198 Y HA -0.151 4.399 4.550 -0.000 0.000 0.288 198 Y C 1.518 177.434 175.900 0.027 0.000 1.146 198 Y CA 0.569 58.715 58.100 0.078 0.000 1.164 198 Y CB -0.533 38.007 38.460 0.133 0.000 0.982 198 Y HN 0.009 nan 8.280 nan 0.000 0.515 202 H N 0.542 119.458 119.070 -0.256 0.000 2.547 202 H HA 0.212 4.768 4.556 -0.000 0.000 0.272 202 H C 1.553 176.755 175.328 -0.210 0.000 0.989 202 H CA 1.800 57.615 56.048 -0.389 0.000 1.214 202 H CB 0.247 29.539 29.762 -0.784 0.000 1.389 202 H HN 0.436 nan 8.280 nan 0.000 0.577 203 E N 0.572 120.654 120.200 -0.196 0.000 2.085 203 E HA -0.131 4.219 4.350 -0.000 0.000 0.194 203 E C 0.731 177.213 176.600 -0.197 0.000 0.994 203 E CA 1.481 57.776 56.400 -0.175 0.000 0.801 203 E CB -0.182 29.476 29.700 -0.070 0.000 0.743 203 E HN 0.606 nan 8.360 nan 0.000 0.453 204 D N -0.710 119.592 120.400 -0.163 0.000 2.396 204 D HA 0.028 4.668 4.640 -0.000 0.000 0.255 204 D C 0.161 176.363 176.300 -0.163 0.000 1.224 204 D CA 0.364 54.289 54.000 -0.125 0.000 0.894 204 D CB -0.304 40.448 40.800 -0.080 0.000 0.939 204 D HN 0.195 nan 8.370 nan 0.000 0.506 205 N N 0.041 118.574 118.700 -0.278 0.000 2.058 205 N HA -0.089 4.651 4.740 -0.000 0.000 0.221 205 N C -0.787 174.437 175.510 -0.477 0.000 1.418 205 N CA -0.274 52.599 53.050 -0.296 0.000 0.826 205 N CB 0.250 38.587 38.487 -0.250 0.000 1.175 205 N HN -0.029 nan 8.380 nan 0.000 0.563 206 K N 1.200 121.312 120.400 -0.479 0.000 2.255 206 K HA -0.027 4.293 4.320 -0.000 0.000 0.269 206 K C -1.048 175.476 176.600 -0.126 0.000 1.158 206 K CA 0.405 56.466 56.287 -0.377 0.000 1.155 206 K CB 0.117 32.509 32.500 -0.180 0.000 0.889 206 K HN 0.049 nan 8.250 nan 0.000 0.440 207 D N 3.558 124.074 120.400 0.193 0.000 2.269 207 D HA 0.470 5.110 4.640 -0.000 0.000 0.244 207 D C -0.753 175.664 176.300 0.195 0.000 0.992 207 D CA -0.762 53.363 54.000 0.207 0.000 0.894 207 D CB 0.945 41.797 40.800 0.087 0.000 1.248 207 D HN 0.475 nan 8.370 nan 0.000 0.468 208 F N -0.291 119.544 119.950 -0.191 0.000 2.654 208 F HA 0.676 5.203 4.527 -0.000 0.000 0.334 208 F C -0.656 175.021 175.800 -0.204 0.000 1.078 208 F CA -0.985 56.878 58.000 -0.228 0.000 0.986 208 F CB 1.443 40.191 39.000 -0.419 0.000 1.362 208 F HN 0.156 nan 8.300 nan 0.000 0.498 209 E N 2.071 122.114 120.200 -0.262 0.000 2.218 209 E HA 0.402 4.752 4.350 -0.000 0.000 0.263 209 E C -1.928 174.589 176.600 -0.137 0.000 0.879 209 E CA -1.066 55.150 56.400 -0.308 0.000 0.762 209 E CB 2.178 31.806 29.700 -0.120 0.000 1.166 209 E HN 0.787 nan 8.360 nan 0.000 0.415 210 L N 3.558 124.662 121.223 -0.199 0.000 2.395 210 L HA 0.418 4.758 4.340 -0.000 0.000 0.269 210 L C -0.714 176.191 176.870 0.059 0.000 1.133 210 L CA 0.298 55.161 54.840 0.039 0.000 0.812 210 L CB 1.213 43.334 42.059 0.104 0.000 1.125 210 L HN 0.654 nan 8.230 nan 0.000 0.452 211 E N 4.562 124.825 120.200 0.105 0.000 2.263 211 E HA 0.542 4.892 4.350 -0.000 0.000 0.268 211 E C -1.660 175.019 176.600 0.131 0.000 0.884 211 E CA -0.483 55.990 56.400 0.123 0.000 0.766 211 E CB 1.324 31.108 29.700 0.141 0.000 1.196 211 E HN 0.654 nan 8.360 nan 0.000 0.416 212 I N 2.436 123.074 120.570 0.114 0.000 2.730 212 I HA 0.455 4.625 4.170 -0.000 0.000 0.298 212 I C -0.434 175.690 176.117 0.011 0.000 1.089 212 I CA -0.766 60.563 61.300 0.048 0.000 1.041 212 I CB 2.170 40.140 38.000 -0.051 0.000 1.235 212 I HN 0.499 nan 8.210 nan 0.000 0.423 213 S N 3.990 119.674 115.700 -0.026 0.000 2.588 213 S HA 0.828 5.298 4.470 -0.000 0.000 0.275 213 S C -1.864 172.790 174.600 0.090 0.000 1.130 213 S CA -0.637 57.468 58.200 -0.157 0.000 0.855 213 S CB 2.584 65.471 63.200 -0.522 0.000 1.116 213 S HN 0.768 nan 8.310 nan 0.000 0.472 214 W N -0.378 120.781 121.300 -0.235 0.000 3.074 214 W HA 0.768 5.428 4.660 -0.000 0.000 0.332 214 W C -1.949 174.500 176.519 -0.117 0.000 1.253 214 W CA -2.229 55.045 57.345 -0.118 0.000 1.180 214 W CB 0.638 30.034 29.460 -0.107 0.000 1.445 214 W HN 1.045 nan 8.180 nan 0.000 0.573 215 C N 3.259 122.600 119.300 0.069 0.000 2.547 215 C HA 0.718 5.178 4.460 -0.000 0.000 0.327 215 C C -0.784 174.124 174.990 -0.137 0.000 1.076 215 C CA -0.014 58.978 59.018 -0.044 0.000 1.390 215 C CB -0.169 27.668 27.740 0.162 0.000 1.918 215 C HN 0.699 nan 8.230 nan 0.000 0.438 216 S N 4.273 119.773 115.700 -0.334 0.000 2.521 216 S HA 0.496 4.966 4.470 -0.000 0.000 0.295 216 S C 0.543 174.999 174.600 -0.240 0.000 1.098 216 S CA -0.631 57.393 58.200 -0.294 0.000 0.999 216 S CB 1.331 64.260 63.200 -0.452 0.000 1.034 216 S HN 0.825 nan 8.310 nan 0.000 0.483 217 L N 4.972 126.110 121.223 -0.142 0.000 2.042 217 L HA 0.030 4.370 4.340 -0.000 0.000 0.210 217 L C 2.014 178.811 176.870 -0.122 0.000 1.076 217 L CA 2.627 57.405 54.840 -0.102 0.000 0.749 217 L CB -0.775 41.246 42.059 -0.063 0.000 0.893 217 L HN 0.857 nan 8.230 nan 0.000 0.432 218 S N -1.692 113.924 115.700 -0.141 0.000 2.667 218 S HA 0.345 4.815 4.470 -0.000 0.000 0.251 218 S C 1.139 175.630 174.600 -0.181 0.000 1.075 218 S CA -0.043 58.081 58.200 -0.128 0.000 1.130 218 S CB -0.363 62.782 63.200 -0.093 0.000 0.795 218 S HN 0.412 nan 8.310 nan 0.000 0.462 219 G N 0.552 109.307 108.800 -0.075 0.000 3.274 219 G HA2 0.369 4.329 3.960 -0.000 0.000 0.250 219 G HA3 0.369 4.329 3.960 -0.000 0.000 0.250 219 G C 0.103 175.020 174.900 0.028 0.000 1.024 219 G CA -0.337 44.753 45.100 -0.017 0.000 0.840 219 G HN 0.479 nan 8.290 nan 0.000 0.522 220 L N 1.006 122.226 121.223 -0.005 0.000 2.360 220 L HA 0.408 4.748 4.340 -0.000 0.000 0.271 220 L C 0.047 176.946 176.870 0.048 0.000 1.057 220 L CA -1.179 53.690 54.840 0.049 0.000 0.803 220 L CB 1.482 43.561 42.059 0.032 0.000 1.207 220 L HN 0.135 nan 8.230 nan 0.000 0.445 221 H N 3.772 122.853 119.070 0.018 0.000 2.580 221 H HA 0.390 4.946 4.556 -0.000 0.000 0.322 221 H C -1.294 174.053 175.328 0.031 0.000 1.082 221 H CA -0.096 55.960 56.048 0.013 0.000 1.383 221 H CB 0.873 30.623 29.762 -0.021 0.000 1.450 221 H HN 0.578 nan 8.280 nan 0.000 0.505 222 K N 4.202 124.333 120.400 -0.449 0.000 2.536 222 K HA 0.255 4.575 4.320 -0.000 0.000 0.269 222 K C -1.249 175.232 176.600 -0.198 0.000 0.965 222 K CA -0.814 55.388 56.287 -0.142 0.000 0.860 222 K CB 1.778 34.331 32.500 0.089 0.000 1.423 222 K HN 0.194 nan 8.250 nan 0.000 0.438 223 F N 0.983 120.945 119.950 0.021 0.000 2.396 223 F HA 0.203 4.730 4.527 -0.000 0.000 0.343 223 F C 0.442 176.256 175.800 0.023 0.000 1.104 223 F CA -0.706 57.311 58.000 0.027 0.000 1.161 223 F CB 1.135 40.160 39.000 0.041 0.000 1.146 223 F HN 0.036 nan 8.300 nan 0.000 0.522 224 V N 4.448 124.384 119.914 0.037 0.000 2.455 224 V HA 0.285 4.405 4.120 -0.000 0.000 0.273 224 V C -0.125 175.966 176.094 -0.004 0.000 1.045 224 V CA -0.269 61.949 62.300 -0.137 0.000 0.976 224 V CB 0.566 32.126 31.823 -0.439 0.000 0.993 224 V HN 0.729 nan 8.190 nan 0.000 0.475 225 K N 2.553 122.961 120.400 0.013 0.000 2.283 225 K HA 0.832 5.152 4.320 -0.000 0.000 0.257 225 K C 0.770 177.371 176.600 0.002 0.000 1.066 225 K CA -0.149 56.150 56.287 0.020 0.000 0.891 225 K CB 1.106 33.633 32.500 0.046 0.000 1.438 225 K HN 0.779 nan 8.250 nan 0.000 0.464 226 G N 1.028 109.830 108.800 0.002 0.000 2.634 226 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.309 226 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.309 226 G C 0.386 175.279 174.900 -0.011 0.000 1.265 226 G CA 0.982 46.082 45.100 -0.001 0.000 0.998 226 G HN 0.684 nan 8.290 nan 0.000 0.551 227 D N -0.204 120.192 120.400 -0.006 0.000 2.123 227 D HA -0.049 4.591 4.640 -0.000 0.000 0.196 227 D C 2.492 178.775 176.300 -0.028 0.000 0.992 227 D CA 1.498 55.491 54.000 -0.012 0.000 0.833 227 D CB -0.299 40.499 40.800 -0.003 0.000 0.954 227 D HN 0.329 nan 8.370 nan 0.000 0.455 228 L N 0.316 121.516 121.223 -0.038 0.000 2.141 228 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 228 L C 1.929 178.735 176.870 -0.107 0.000 1.094 228 L CA 1.148 55.938 54.840 -0.083 0.000 0.763 228 L CB -0.555 41.433 42.059 -0.118 0.000 0.908 228 L HN 0.023 nan 8.230 nan 0.000 0.437 229 L N -0.608 120.565 121.223 -0.083 0.000 1.988 229 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 229 L C 2.553 179.400 176.870 -0.039 0.000 1.071 229 L CA 2.028 56.827 54.840 -0.068 0.000 0.744 229 L CB -1.041 40.994 42.059 -0.040 0.000 0.893 229 L HN 0.403 nan 8.230 nan 0.000 0.433 230 Q N 0.262 120.045 119.800 -0.029 0.000 2.112 230 Q HA -0.305 4.035 4.340 -0.000 0.000 0.206 230 Q C 2.223 178.210 176.000 -0.020 0.000 0.987 230 Q CA 2.370 58.160 55.803 -0.022 0.000 0.858 230 Q CB -0.476 28.251 28.738 -0.019 0.000 0.905 230 Q HN 0.697 nan 8.270 nan 0.000 0.420 231 E N -1.124 119.061 120.200 -0.024 0.000 2.118 231 E HA -0.237 4.113 4.350 -0.000 0.000 0.195 231 E C 1.641 178.244 176.600 0.005 0.000 0.992 231 E CA 1.266 57.656 56.400 -0.017 0.000 0.804 231 E CB -0.280 29.399 29.700 -0.035 0.000 0.741 231 E HN 0.461 nan 8.360 nan 0.000 0.458 232 A N 0.789 123.602 122.820 -0.011 0.000 1.929 232 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 232 A C 2.148 179.760 177.584 0.046 0.000 1.176 232 A CA 0.886 52.943 52.037 0.033 0.000 0.628 232 A CB -0.418 18.571 19.000 -0.018 0.000 0.816 232 A HN 0.333 nan 8.150 nan 0.000 0.444 233 I N -0.010 120.558 120.570 -0.004 0.000 2.226 233 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 233 I C 1.829 177.847 176.117 -0.165 0.000 1.100 233 I CA 1.376 62.635 61.300 -0.069 0.000 1.374 233 I CB -0.432 37.559 38.000 -0.015 0.000 1.057 233 I HN 0.276 nan 8.210 nan 0.000 0.413 234 D N 0.834 121.192 120.400 -0.069 0.000 2.084 234 D HA -0.225 4.415 4.640 -0.000 0.000 0.194 234 D C 1.951 178.213 176.300 -0.063 0.000 0.990 234 D CA 1.297 55.258 54.000 -0.065 0.000 0.826 234 D CB -0.559 40.233 40.800 -0.014 0.000 0.971 234 D HN 0.241 nan 8.370 nan 0.000 0.453 235 F N 1.739 121.614 119.950 -0.126 0.000 2.184 235 F HA -0.242 4.285 4.527 -0.000 0.000 0.301 235 F C 2.058 177.769 175.800 -0.147 0.000 1.076 235 F CA 1.583 59.517 58.000 -0.110 0.000 1.295 235 F CB -0.140 38.809 39.000 -0.085 0.000 1.026 235 F HN -0.064 nan 8.300 nan 0.000 0.494 236 A N -0.392 122.215 122.820 -0.354 0.000 1.878 236 A HA -0.099 4.221 4.320 -0.000 0.000 0.213 236 A C 2.124 179.352 177.584 -0.593 0.000 1.192 236 A CA 0.997 52.708 52.037 -0.543 0.000 0.619 236 A CB -0.699 17.956 19.000 -0.575 0.000 0.837 236 A HN 0.403 nan 8.150 nan 0.000 0.446 237 Q N -0.107 119.338 119.800 -0.592 0.000 2.226 237 Q HA -0.171 4.169 4.340 -0.000 0.000 0.204 237 Q C 1.948 177.814 176.000 -0.223 0.000 0.975 237 Q CA 1.727 57.303 55.803 -0.379 0.000 0.866 237 Q CB -0.188 28.397 28.738 -0.255 0.000 0.915 237 Q HN 0.800 nan 8.270 nan 0.000 0.440 238 K N 0.670 120.923 120.400 -0.244 0.000 2.021 238 K HA -0.076 4.244 4.320 -0.000 0.000 0.205 238 K C 1.488 177.968 176.600 -0.200 0.000 1.047 238 K CA 0.899 57.076 56.287 -0.183 0.000 0.943 238 K CB 0.155 32.560 32.500 -0.158 0.000 0.725 238 K HN 0.087 nan 8.250 nan 0.000 0.439 239 E N 0.457 120.465 120.200 -0.320 0.000 2.478 239 E HA -0.128 4.222 4.350 -0.000 0.000 0.198 239 E C 1.486 177.986 176.600 -0.166 0.000 1.046 239 E CA 0.326 56.563 56.400 -0.271 0.000 0.870 239 E CB 0.075 29.519 29.700 -0.426 0.000 0.818 239 E HN 0.283 nan 8.360 nan 0.000 0.527 240 I N 1.114 121.598 120.570 -0.144 0.000 3.564 240 I HA -0.021 4.149 4.170 -0.000 0.000 0.294 240 I C -0.180 175.922 176.117 -0.026 0.000 1.289 240 I CA 0.299 61.572 61.300 -0.046 0.000 1.325 240 I CB -0.081 37.932 38.000 0.021 0.000 1.039 240 I HN -0.087 nan 8.210 nan 0.000 0.474 241 N N 0.000 118.668 118.700 -0.053 0.000 1.763 241 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 241 N CA 0.000 53.031 53.050 -0.032 0.000 0.885 241 N CB 0.000 38.470 38.487 -0.028 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667