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 3ixd_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI IXXXXXXXXX XXXPEKAITP DATA SEQUENCE PTPAVRASWV HKTGATGGFG SYVAFIPEKE LGIVMLANKN YPNPARVDAA DATA SEQUENCE WQILNALQ 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.446 177.584 -0.230 0.000 1.274 4 A CA 0.000 51.931 52.037 -0.177 0.000 0.836 4 A CB 0.000 18.885 19.000 -0.191 0.000 0.831 5 P HA 0.103 nan 4.420 nan 0.000 0.263 5 P C 0.695 177.876 177.300 -0.199 0.000 1.175 5 P CA 0.334 63.260 63.100 -0.290 0.000 0.761 5 P CB 0.431 31.867 31.700 -0.441 0.000 0.794 6 Q N 1.821 121.551 119.800 -0.117 0.000 2.096 6 Q HA -0.260 3.818 4.340 -0.437 0.000 0.204 6 Q C 2.039 177.993 176.000 -0.077 0.000 0.982 6 Q CA 1.292 57.057 55.803 -0.063 0.000 0.850 6 Q CB -0.327 28.387 28.738 -0.041 0.000 0.901 6 Q HN 0.575 nan 8.270 nan 0.000 0.422 7 Q N 0.926 120.651 119.800 -0.125 0.000 2.181 7 Q HA -0.178 3.899 4.340 -0.437 0.000 0.205 7 Q C 1.840 177.746 176.000 -0.156 0.000 0.980 7 Q CA 1.505 57.229 55.803 -0.132 0.000 0.862 7 Q CB -0.379 28.270 28.738 -0.147 0.000 0.905 7 Q HN 0.508 nan 8.270 nan 0.000 0.429 8 I N 1.201 121.638 120.570 -0.222 0.000 2.206 8 I HA -0.193 3.714 4.170 -0.437 0.000 0.239 8 I C 2.225 178.311 176.117 -0.052 0.000 1.078 8 I CA 1.101 62.295 61.300 -0.176 0.000 1.367 8 I CB -0.456 37.387 38.000 -0.261 0.000 1.078 8 I HN 0.185 nan 8.210 nan 0.000 0.413 9 N N 1.048 119.789 118.700 0.068 0.000 2.069 9 N HA -0.314 4.164 4.740 -0.437 0.000 0.196 9 N C 1.509 177.115 175.510 0.161 0.000 1.024 9 N CA 2.258 55.441 53.050 0.222 0.000 0.869 9 N CB -0.164 38.447 38.487 0.207 0.000 1.035 9 N HN 0.328 nan 8.380 nan 0.000 0.434 10 D N -0.447 119.990 120.400 0.061 0.000 2.087 10 D HA -0.141 4.237 4.640 -0.437 0.000 0.192 10 D C 1.839 178.155 176.300 0.028 0.000 0.993 10 D CA 1.010 55.036 54.000 0.044 0.000 0.828 10 D CB -0.284 40.519 40.800 0.004 0.000 0.968 10 D HN 0.309 nan 8.370 nan 0.000 0.448 11 I N -0.353 120.204 120.570 -0.021 0.000 2.353 11 I HA -0.117 3.790 4.170 -0.437 0.000 0.248 11 I C 2.160 178.237 176.117 -0.066 0.000 1.119 11 I CA 0.631 61.914 61.300 -0.029 0.000 1.417 11 I CB -0.094 37.888 38.000 -0.031 0.000 1.078 11 I HN -0.021 nan 8.210 nan 0.000 0.421 12 V N 0.275 120.086 119.914 -0.171 0.000 2.295 12 V HA -0.348 3.510 4.120 -0.437 0.000 0.246 12 V C 2.351 178.311 176.094 -0.223 0.000 1.049 12 V CA 2.455 64.554 62.300 -0.335 0.000 1.024 12 V CB -1.038 30.239 31.823 -0.909 0.000 0.648 12 V HN 0.489 nan 8.190 nan 0.000 0.447 13 H N -0.489 118.538 119.070 -0.072 0.000 2.389 13 H HA -0.015 4.281 4.556 -0.433 0.000 0.299 13 H C 2.515 177.862 175.328 0.032 0.000 1.081 13 H CA 1.365 57.459 56.048 0.077 0.000 1.345 13 H CB 0.010 29.828 29.762 0.093 0.000 1.393 13 H HN 0.245 nan 8.280 nan 0.000 0.520 14 R N -0.506 120.061 120.500 0.112 0.000 2.189 14 R HA -0.030 4.048 4.340 -0.437 0.000 0.218 14 R C 1.473 177.781 176.300 0.013 0.000 1.074 14 R CA 1.514 57.648 56.100 0.057 0.000 0.991 14 R CB 0.192 30.518 30.300 0.043 0.000 0.883 14 R HN 0.309 nan 8.270 nan 0.000 0.457 15 T N 0.760 115.304 114.554 -0.016 0.000 2.925 15 T HA 0.081 4.168 4.350 -0.437 0.000 0.245 15 T C 1.821 176.458 174.700 -0.105 0.000 1.025 15 T CA 0.351 62.428 62.100 -0.037 0.000 1.149 15 T CB 0.133 68.991 68.868 -0.017 0.000 0.866 15 T HN -0.038 nan 8.240 nan 0.000 0.437 16 I N 2.287 122.744 120.570 -0.189 0.000 2.202 16 I HA -0.111 3.796 4.170 -0.437 0.000 0.242 16 I C 2.666 178.489 176.117 -0.490 0.000 1.091 16 I CA 1.439 62.503 61.300 -0.393 0.000 1.368 16 I CB -1.955 35.667 38.000 -0.629 0.000 1.058 16 I HN 0.261 nan 8.210 nan 0.000 0.410 17 T N 2.721 117.043 114.554 -0.386 0.000 2.620 17 T HA -0.130 3.957 4.350 -0.437 0.000 0.267 17 T C -0.343 174.238 174.700 -0.199 0.000 1.044 17 T CA 2.119 64.055 62.100 -0.273 0.000 1.161 17 T CB -1.637 67.245 68.868 0.023 0.000 0.862 17 T HN 0.307 nan 8.240 nan 0.000 0.438 18 P HA 0.079 nan 4.420 nan 0.000 0.222 18 P C 1.711 178.931 177.300 -0.133 0.000 1.153 18 P CA 0.506 63.547 63.100 -0.099 0.000 0.798 18 P CB -0.215 31.452 31.700 -0.055 0.000 0.796 19 L N -0.166 120.949 121.223 -0.181 0.000 2.046 19 L HA -0.109 3.969 4.340 -0.437 0.000 0.208 19 L C 2.324 179.027 176.870 -0.279 0.000 1.077 19 L CA 1.734 56.449 54.840 -0.208 0.000 0.747 19 L CB -1.301 40.622 42.059 -0.227 0.000 0.896 19 L HN -0.203 nan 8.230 nan 0.000 0.432 20 I N -0.422 119.950 120.570 -0.331 0.000 2.226 20 I HA -0.264 3.644 4.170 -0.437 0.000 0.245 20 I C 2.500 178.503 176.117 -0.191 0.000 1.100 20 I CA 1.598 62.714 61.300 -0.308 0.000 1.374 20 I CB -0.292 37.489 38.000 -0.365 0.000 1.057 20 I HN 0.377 nan 8.210 nan 0.000 0.413 21 E N 0.871 120.982 120.200 -0.148 0.000 2.072 21 E HA -0.245 3.843 4.350 -0.437 0.000 0.190 21 E C 2.154 178.709 176.600 -0.074 0.000 0.982 21 E CA 1.182 57.529 56.400 -0.088 0.000 0.803 21 E CB -0.136 29.527 29.700 -0.062 0.000 0.755 21 E HN 0.348 nan 8.360 nan 0.000 0.453 22 Q N -0.582 119.170 119.800 -0.081 0.000 2.135 22 Q HA -0.183 3.895 4.340 -0.437 0.000 0.204 22 Q C 1.475 177.443 176.000 -0.053 0.000 0.981 22 Q CA 1.434 57.203 55.803 -0.057 0.000 0.856 22 Q CB 0.135 28.842 28.738 -0.050 0.000 0.902 22 Q HN 0.264 nan 8.270 nan 0.000 0.425 23 Q N -0.233 119.511 119.800 -0.094 0.000 2.356 23 Q HA 0.078 4.155 4.340 -0.437 0.000 0.205 23 Q C -0.295 175.670 176.000 -0.058 0.000 0.901 23 Q CA 0.172 55.932 55.803 -0.072 0.000 0.938 23 Q CB 0.765 29.408 28.738 -0.158 0.000 1.081 23 Q HN 0.288 nan 8.270 nan 0.000 0.517 24 K N 0.910 121.266 120.400 -0.074 0.000 3.244 24 K HA -0.168 3.890 4.320 -0.437 0.000 0.270 24 K C -0.607 175.962 176.600 -0.052 0.000 1.016 24 K CA 0.198 56.453 56.287 -0.053 0.000 0.754 24 K CB -1.870 30.614 32.500 -0.026 0.000 1.326 24 K HN 0.247 nan 8.250 nan 0.000 0.465 25 I N 0.949 121.466 120.570 -0.089 0.000 2.396 25 I HA 0.021 3.928 4.170 -0.437 0.000 0.289 25 I C -0.989 175.116 176.117 -0.020 0.000 1.056 25 I CA -2.111 59.153 61.300 -0.060 0.000 1.365 25 I CB 0.896 38.808 38.000 -0.147 0.000 1.407 25 I HN 0.025 nan 8.210 nan 0.000 0.509 26 P HA -0.020 nan 4.420 nan 0.000 0.217 26 P C 0.320 177.685 177.300 0.108 0.000 1.150 26 P CA 0.523 63.621 63.100 -0.003 0.000 0.832 26 P CB 0.296 31.896 31.700 -0.167 0.000 0.787 27 G N -1.462 107.449 108.800 0.186 0.000 2.733 27 G HA2 0.667 4.364 3.960 -0.437 0.000 0.297 27 G HA3 0.667 4.364 3.960 -0.437 0.000 0.297 27 G C -1.924 173.214 174.900 0.395 0.000 1.422 27 G CA -0.334 44.947 45.100 0.302 0.000 0.942 27 G HN 0.007 nan 8.290 nan 0.000 0.510 28 M N 1.022 120.881 119.600 0.431 0.000 2.470 28 M HA 0.736 4.954 4.480 -0.437 0.000 0.285 28 M C -1.239 175.346 176.300 0.475 0.000 1.213 28 M CA -0.587 54.929 55.300 0.360 0.000 0.901 28 M CB 2.394 35.090 32.600 0.160 0.000 1.718 28 M HN 0.982 nan 8.290 nan 0.000 0.469 29 A N 2.966 125.926 122.820 0.232 0.000 2.386 29 A HA 0.882 4.940 4.320 -0.437 0.000 0.311 29 A C -1.725 176.036 177.584 0.295 0.000 1.068 29 A CA -0.619 51.597 52.037 0.299 0.000 0.743 29 A CB 1.751 20.869 19.000 0.197 0.000 1.258 29 A HN 0.604 nan 8.150 nan 0.000 0.429 30 V N 0.703 120.894 119.914 0.461 0.000 2.789 30 V HA 0.816 4.674 4.120 -0.437 0.000 0.311 30 V C 0.074 176.448 176.094 0.467 0.000 1.073 30 V CA -0.199 62.365 62.300 0.441 0.000 0.921 30 V CB 1.856 33.983 31.823 0.507 0.000 1.009 30 V HN 1.449 nan 8.190 nan 0.000 0.426 31 A N 3.710 126.746 122.820 0.361 0.000 2.356 31 A HA 0.882 4.940 4.320 -0.437 0.000 0.310 31 A C -1.185 176.534 177.584 0.225 0.000 1.075 31 A CA -0.551 51.657 52.037 0.286 0.000 0.746 31 A CB 1.844 21.003 19.000 0.264 0.000 1.221 31 A HN 0.655 nan 8.150 nan 0.000 0.443 32 V N 3.280 123.329 119.914 0.225 0.000 2.417 32 V HA 0.362 4.220 4.120 -0.437 0.000 0.291 32 V C -0.796 175.398 176.094 0.167 0.000 1.024 32 V CA -0.291 62.137 62.300 0.214 0.000 0.861 32 V CB 1.299 33.292 31.823 0.283 0.000 0.985 32 V HN 0.708 nan 8.190 nan 0.000 0.436 33 I N 5.884 126.518 120.570 0.106 0.000 2.304 33 I HA 0.358 4.266 4.170 -0.437 0.000 0.291 33 I C -0.671 175.538 176.117 0.153 0.000 1.018 33 I CA -0.217 61.120 61.300 0.061 0.000 1.260 33 I CB 0.628 38.599 38.000 -0.049 0.000 1.390 33 I HN 0.581 nan 8.210 nan 0.000 0.475 34 Y N 5.335 125.693 120.300 0.097 0.000 2.329 34 Y HA 0.365 4.651 4.550 -0.440 0.000 0.328 34 Y C 0.182 176.135 175.900 0.088 0.000 0.992 34 Y CA -0.854 57.309 58.100 0.104 0.000 1.151 34 Y CB 1.079 39.635 38.460 0.159 0.000 1.150 34 Y HN 0.654 nan 8.280 nan 0.000 0.450 35 Q N 4.431 123.961 119.800 -0.450 0.000 2.439 35 Q HA -0.224 3.853 4.340 -0.437 0.000 0.325 35 Q C 0.985 176.910 176.000 -0.124 0.000 1.372 35 Q CA 1.183 56.797 55.803 -0.316 0.000 0.909 35 Q CB -1.345 27.194 28.738 -0.333 0.000 1.167 35 Q HN 1.326 nan 8.270 nan 0.000 0.418 36 G N -0.136 108.592 108.800 -0.120 0.000 2.258 36 G HA2 -0.351 3.347 3.960 -0.437 0.000 0.274 36 G HA3 -0.351 3.347 3.960 -0.437 0.000 0.274 36 G C -0.107 174.737 174.900 -0.093 0.000 1.021 36 G CA 1.000 46.037 45.100 -0.105 0.000 0.798 36 G HN 0.293 nan 8.290 nan 0.000 0.507 37 K N 0.175 120.528 120.400 -0.077 0.000 2.422 37 K HA 0.511 4.569 4.320 -0.437 0.000 0.251 37 K C -2.797 173.574 176.600 -0.380 0.000 0.933 37 K CA -1.962 54.197 56.287 -0.213 0.000 0.798 37 K CB 3.418 35.791 32.500 -0.212 0.000 1.238 37 K HN 0.014 nan 8.250 nan 0.000 0.428 38 P HA 0.308 nan 4.420 nan 0.000 0.292 38 P C -1.508 175.080 177.300 -1.188 0.000 1.283 38 P CA -0.460 62.234 63.100 -0.677 0.000 0.835 38 P CB 0.674 32.017 31.700 -0.594 0.000 1.017 39 Y N 1.060 121.041 120.300 -0.532 0.000 2.391 39 Y HA 0.453 4.738 4.550 -0.440 0.000 0.341 39 Y C -0.044 175.457 175.900 -0.665 0.000 0.965 39 Y CA -0.580 57.190 58.100 -0.549 0.000 1.067 39 Y CB 1.678 39.996 38.460 -0.238 0.000 1.199 39 Y HN 0.274 nan 8.280 nan 0.000 0.450 40 Y N 2.492 122.605 120.300 -0.312 0.000 2.387 40 Y HA 0.658 4.943 4.550 -0.441 0.000 0.336 40 Y C -0.944 174.562 175.900 -0.657 0.000 1.067 40 Y CA -1.581 56.344 58.100 -0.292 0.000 1.114 40 Y CB 1.153 39.525 38.460 -0.148 0.000 1.208 40 Y HN 0.392 nan 8.280 nan 0.000 0.458 41 F N 0.340 120.355 119.950 0.109 0.000 2.569 41 F HA 0.642 4.908 4.527 -0.434 0.000 0.312 41 F C -0.352 175.283 175.800 -0.275 0.000 1.109 41 F CA -0.955 56.910 58.000 -0.226 0.000 0.919 41 F CB 2.485 41.291 39.000 -0.325 0.000 1.211 41 F HN 0.396 nan 8.300 nan 0.000 0.446 42 T N -1.087 113.232 114.554 -0.391 0.000 2.916 42 T HA 0.624 4.712 4.350 -0.437 0.000 0.298 42 T C -1.479 173.018 174.700 -0.338 0.000 1.031 42 T CA -0.720 61.296 62.100 -0.141 0.000 0.993 42 T CB 1.523 70.397 68.868 0.011 0.000 1.045 42 T HN 0.599 nan 8.240 nan 0.000 0.454 43 W N 0.774 122.146 121.300 0.120 0.000 3.033 43 W HA 0.530 4.937 4.660 -0.423 0.000 0.336 43 W C 0.828 177.358 176.519 0.019 0.000 1.173 43 W CA -0.254 57.125 57.345 0.058 0.000 1.185 43 W CB 1.848 31.335 29.460 0.046 0.000 1.425 43 W HN 1.386 nan 8.180 nan 0.000 0.536 44 G N 1.253 110.126 108.800 0.122 0.000 2.562 44 G HA2 -0.297 3.401 3.960 -0.437 0.000 0.250 44 G HA3 -0.297 3.401 3.960 -0.437 0.000 0.250 44 G C -1.686 173.113 174.900 -0.169 0.000 1.269 44 G CA -0.346 44.690 45.100 -0.106 0.000 0.919 44 G HN 0.542 nan 8.290 nan 0.000 0.574 45 Y N 0.192 120.581 120.300 0.148 0.000 2.376 45 Y HA 0.575 4.863 4.550 -0.438 0.000 0.340 45 Y C 1.324 177.324 175.900 0.166 0.000 0.965 45 Y CA -0.230 57.946 58.100 0.128 0.000 1.078 45 Y CB 2.013 40.513 38.460 0.067 0.000 1.193 45 Y HN 0.837 nan 8.280 nan 0.000 0.452 46 A N 1.149 124.171 122.820 0.337 0.000 1.929 46 A HA -0.074 3.984 4.320 -0.437 0.000 0.216 46 A C 0.329 178.127 177.584 0.358 0.000 1.176 46 A CA 1.457 53.648 52.037 0.257 0.000 0.628 46 A CB 0.008 19.099 19.000 0.152 0.000 0.816 46 A HN 0.662 nan 8.150 nan 0.000 0.444 47 D N -1.147 119.460 120.400 0.346 0.000 2.542 47 D HA 0.441 4.819 4.640 -0.437 0.000 0.252 47 D C 0.690 177.072 176.300 0.138 0.000 1.222 47 D CA -0.468 53.745 54.000 0.356 0.000 0.895 47 D CB 0.822 41.816 40.800 0.324 0.000 1.207 47 D HN 0.152 nan 8.370 nan 0.000 0.558 48 I N 2.402 123.026 120.570 0.090 0.000 2.133 48 I HA -0.211 3.697 4.170 -0.437 0.000 0.238 48 I C 2.500 178.469 176.117 -0.246 0.000 1.074 48 I CA 1.147 62.326 61.300 -0.203 0.000 1.342 48 I CB -0.200 37.637 38.000 -0.272 0.000 1.053 48 I HN 0.462 nan 8.210 nan 0.000 0.404 49 A N 0.886 123.636 122.820 -0.116 0.000 1.927 49 A HA -0.256 3.801 4.320 -0.437 0.000 0.220 49 A C 2.180 179.689 177.584 -0.125 0.000 1.185 49 A CA 1.952 53.916 52.037 -0.122 0.000 0.639 49 A CB -0.529 18.405 19.000 -0.110 0.000 0.820 49 A HN 0.402 nan 8.150 nan 0.000 0.451 50 K N -1.241 119.105 120.400 -0.091 0.000 2.404 50 K HA 0.145 4.203 4.320 -0.437 0.000 0.194 50 K C -0.140 176.400 176.600 -0.100 0.000 1.023 50 K CA 0.189 56.440 56.287 -0.060 0.000 1.094 50 K CB 0.168 32.677 32.500 0.014 0.000 0.841 50 K HN 0.440 nan 8.250 nan 0.000 0.523 51 K N 0.992 121.225 120.400 -0.278 0.000 3.069 51 K HA -0.221 3.837 4.320 -0.437 0.000 0.267 51 K C -0.280 176.321 176.600 0.002 0.000 1.082 51 K CA 0.492 56.508 56.287 -0.452 0.000 0.782 51 K CB -1.098 31.264 32.500 -0.229 0.000 1.230 51 K HN 0.123 nan 8.250 nan 0.000 0.488 52 Q N 1.083 120.938 119.800 0.091 0.000 2.323 52 Q HA 0.178 4.256 4.340 -0.437 0.000 0.257 52 Q C -2.391 173.821 176.000 0.353 0.000 1.022 52 Q CA -2.277 53.649 55.803 0.205 0.000 0.919 52 Q CB 0.856 29.686 28.738 0.153 0.000 1.220 52 Q HN 0.003 nan 8.270 nan 0.000 0.427 53 P HA 0.018 nan 4.420 nan 0.000 0.274 53 P C -0.689 176.724 177.300 0.188 0.000 1.231 53 P CA -0.313 62.932 63.100 0.241 0.000 0.790 53 P CB 0.818 32.598 31.700 0.135 0.000 0.951 54 V N 2.472 122.498 119.914 0.187 0.000 2.572 54 V HA 0.212 4.070 4.120 -0.437 0.000 0.291 54 V C 1.285 177.477 176.094 0.163 0.000 1.039 54 V CA 0.620 63.055 62.300 0.226 0.000 1.055 54 V CB 0.151 32.187 31.823 0.356 0.000 0.969 54 V HN 0.849 nan 8.190 nan 0.000 0.482 55 T N 1.399 116.042 114.554 0.149 0.000 2.858 55 T HA 0.357 4.445 4.350 -0.437 0.000 0.285 55 T C 0.508 175.257 174.700 0.081 0.000 1.052 55 T CA -0.714 61.435 62.100 0.082 0.000 1.009 55 T CB 1.599 70.491 68.868 0.040 0.000 1.241 55 T HN 0.439 nan 8.240 nan 0.000 0.542 56 Q N -0.332 119.458 119.800 -0.017 0.000 2.500 56 Q HA -0.025 4.053 4.340 -0.437 0.000 0.213 56 Q C 1.650 177.593 176.000 -0.096 0.000 0.974 56 Q CA 0.795 56.533 55.803 -0.108 0.000 0.918 56 Q CB 0.020 28.588 28.738 -0.284 0.000 0.980 56 Q HN 0.451 nan 8.270 nan 0.000 0.505 57 Q N -0.585 119.186 119.800 -0.048 0.000 2.408 57 Q HA 0.070 4.147 4.340 -0.437 0.000 0.205 57 Q C 0.211 176.229 176.000 0.030 0.000 0.919 57 Q CA 0.413 56.178 55.803 -0.065 0.000 0.932 57 Q CB 0.488 29.177 28.738 -0.082 0.000 1.058 57 Q HN 0.189 nan 8.270 nan 0.000 0.517 58 T N 1.937 116.554 114.554 0.105 0.000 2.888 58 T HA 0.220 4.308 4.350 -0.437 0.000 0.301 58 T C 0.414 175.207 174.700 0.154 0.000 1.001 58 T CA 0.028 62.194 62.100 0.111 0.000 1.147 58 T CB 0.453 69.392 68.868 0.117 0.000 0.931 58 T HN 0.061 nan 8.240 nan 0.000 0.541 59 L N 3.785 125.045 121.223 0.061 0.000 2.292 59 L HA 0.537 4.614 4.340 -0.437 0.000 0.284 59 L C -0.508 176.370 176.870 0.013 0.000 1.065 59 L CA -0.528 54.359 54.840 0.079 0.000 0.806 59 L CB 0.498 42.526 42.059 -0.052 0.000 1.175 59 L HN 0.539 nan 8.230 nan 0.000 0.431 60 F N 0.390 120.403 119.950 0.105 0.000 2.546 60 F HA 0.358 4.629 4.527 -0.426 0.000 0.320 60 F C 0.322 175.981 175.800 -0.236 0.000 1.076 60 F CA -0.887 57.177 58.000 0.107 0.000 0.928 60 F CB 1.552 40.748 39.000 0.326 0.000 1.189 60 F HN 0.392 nan 8.300 nan 0.000 0.465 61 E N 2.933 122.765 120.200 -0.613 0.000 2.324 61 E HA 0.137 4.225 4.350 -0.437 0.000 0.271 61 E C 0.472 177.058 176.600 -0.024 0.000 1.028 61 E CA -0.025 56.133 56.400 -0.403 0.000 0.890 61 E CB 0.866 30.186 29.700 -0.633 0.000 1.004 61 E HN 0.615 nan 8.360 nan 0.000 0.431 62 L N 2.770 124.022 121.223 0.049 0.000 2.418 62 L HA 0.052 4.130 4.340 -0.437 0.000 0.218 62 L C 1.491 178.457 176.870 0.161 0.000 1.125 62 L CA 0.494 55.417 54.840 0.138 0.000 0.835 62 L CB -0.887 41.256 42.059 0.141 0.000 0.953 62 L HN 0.918 nan 8.230 nan 0.000 0.454 63 G N 0.578 109.473 108.800 0.158 0.000 2.634 63 G HA2 -0.401 3.297 3.960 -0.437 0.000 0.309 63 G HA3 -0.401 3.297 3.960 -0.437 0.000 0.309 63 G C 0.873 175.902 174.900 0.214 0.000 1.265 63 G CA 0.482 45.706 45.100 0.207 0.000 0.998 63 G HN 0.212 nan 8.290 nan 0.000 0.551 64 S N -0.073 115.740 115.700 0.189 0.000 2.547 64 S HA 0.075 4.283 4.470 -0.437 0.000 0.235 64 S C 2.380 177.047 174.600 0.112 0.000 0.980 64 S CA 1.210 59.513 58.200 0.173 0.000 0.941 64 S CB -0.111 63.161 63.200 0.120 0.000 0.763 64 S HN 0.687 nan 8.310 nan 0.000 0.532 65 V N 1.482 121.460 119.914 0.106 0.000 2.720 65 V HA -0.130 3.728 4.120 -0.437 0.000 0.256 65 V C 2.137 178.290 176.094 0.098 0.000 1.082 65 V CA 1.424 63.759 62.300 0.059 0.000 1.101 65 V CB -0.827 31.061 31.823 0.109 0.000 0.693 65 V HN 0.442 nan 8.190 nan 0.000 0.479 66 S N -0.010 115.801 115.700 0.185 0.000 2.420 66 S HA -0.251 3.957 4.470 -0.437 0.000 0.237 66 S C 1.858 176.600 174.600 0.238 0.000 1.023 66 S CA 1.401 59.763 58.200 0.270 0.000 0.991 66 S CB -0.298 63.002 63.200 0.167 0.000 0.792 66 S HN 0.665 nan 8.310 nan 0.000 0.488 67 K N 0.915 121.394 120.400 0.131 0.000 2.362 67 K HA -0.049 4.008 4.320 -0.437 0.000 0.200 67 K C 2.356 178.961 176.600 0.007 0.000 1.046 67 K CA 1.416 57.771 56.287 0.114 0.000 0.952 67 K CB -0.355 32.233 32.500 0.148 0.000 0.753 67 K HN 0.608 nan 8.250 nan 0.000 0.466 68 T N -0.871 113.574 114.554 -0.183 0.000 2.770 68 T HA -0.095 3.993 4.350 -0.437 0.000 0.263 68 T C 1.772 176.439 174.700 -0.056 0.000 1.039 68 T CA 0.714 62.522 62.100 -0.486 0.000 1.142 68 T CB -0.506 67.607 68.868 -1.258 0.000 0.868 68 T HN 0.010 nan 8.240 nan 0.000 0.435 69 F N 2.345 122.302 119.950 0.012 0.000 2.091 69 F HA -0.081 4.183 4.527 -0.439 0.000 0.299 69 F C 3.039 178.872 175.800 0.055 0.000 1.103 69 F CA 1.585 59.540 58.000 -0.075 0.000 1.228 69 F CB -1.470 37.383 39.000 -0.245 0.000 0.984 69 F HN 0.148 nan 8.300 nan 0.000 0.477 70 T N -0.397 114.336 114.554 0.299 0.000 2.674 70 T HA -0.142 3.946 4.350 -0.437 0.000 0.265 70 T C 2.376 177.251 174.700 0.293 0.000 1.039 70 T CA 1.514 63.811 62.100 0.328 0.000 1.150 70 T CB -1.124 67.939 68.868 0.324 0.000 0.864 70 T HN 0.450 nan 8.240 nan 0.000 0.427 71 G N 1.039 109.985 108.800 0.243 0.000 2.446 71 G HA2 -0.201 3.496 3.960 -0.437 0.000 0.217 71 G HA3 -0.201 3.496 3.960 -0.437 0.000 0.217 71 G C 1.719 176.773 174.900 0.257 0.000 1.168 71 G CA 1.024 46.265 45.100 0.235 0.000 0.771 71 G HN 0.435 nan 8.290 nan 0.000 0.551 72 V N 0.646 120.726 119.914 0.277 0.000 2.407 72 V HA -0.133 3.724 4.120 -0.437 0.000 0.248 72 V C 2.697 178.917 176.094 0.210 0.000 1.055 72 V CA 1.650 64.131 62.300 0.302 0.000 1.049 72 V CB -0.401 31.704 31.823 0.470 0.000 0.662 72 V HN 0.355 nan 8.190 nan 0.000 0.455 73 L N 1.310 122.627 121.223 0.157 0.000 2.046 73 L HA -0.020 4.058 4.340 -0.437 0.000 0.208 73 L C 2.363 179.247 176.870 0.023 0.000 1.077 73 L CA 2.423 57.278 54.840 0.024 0.000 0.747 73 L CB -1.262 40.729 42.059 -0.113 0.000 0.896 73 L HN 0.268 nan 8.230 nan 0.000 0.432 74 G N -1.126 107.736 108.800 0.104 0.000 2.442 74 G HA2 -0.222 3.476 3.960 -0.437 0.000 0.219 74 G HA3 -0.222 3.476 3.960 -0.437 0.000 0.219 74 G C 1.492 176.488 174.900 0.160 0.000 1.141 74 G CA 0.609 45.781 45.100 0.120 0.000 0.763 74 G HN 0.599 nan 8.290 nan 0.000 0.554 75 G N 0.575 109.484 108.800 0.183 0.000 2.402 75 G HA2 -0.201 3.496 3.960 -0.437 0.000 0.216 75 G HA3 -0.201 3.496 3.960 -0.437 0.000 0.216 75 G C 1.511 176.475 174.900 0.108 0.000 1.162 75 G CA 1.238 46.434 45.100 0.162 0.000 0.777 75 G HN 0.445 nan 8.290 nan 0.000 0.539 76 D N 1.394 121.845 120.400 0.084 0.000 2.218 76 D HA -0.036 4.342 4.640 -0.437 0.000 0.204 76 D C 2.475 178.785 176.300 0.016 0.000 0.976 76 D CA 1.180 55.207 54.000 0.046 0.000 0.853 76 D CB -0.148 40.671 40.800 0.031 0.000 0.939 76 D HN 0.269 nan 8.370 nan 0.000 0.481 77 A N 0.356 123.177 122.820 0.002 0.000 1.970 77 A HA 0.050 4.108 4.320 -0.437 0.000 0.216 77 A C 2.492 180.078 177.584 0.004 0.000 1.170 77 A CA 0.382 52.401 52.037 -0.029 0.000 0.645 77 A CB -0.386 18.559 19.000 -0.091 0.000 0.816 77 A HN 0.301 nan 8.150 nan 0.000 0.447 78 I N -0.133 120.463 120.570 0.043 0.000 2.252 78 I HA -0.222 3.686 4.170 -0.437 0.000 0.245 78 I C 2.937 179.088 176.117 0.057 0.000 1.102 78 I CA 0.992 62.332 61.300 0.066 0.000 1.385 78 I CB -0.389 37.675 38.000 0.107 0.000 1.064 78 I HN 0.321 nan 8.210 nan 0.000 0.414 79 A N 1.052 123.906 122.820 0.055 0.000 1.940 79 A HA -0.198 3.860 4.320 -0.437 0.000 0.219 79 A C 2.327 179.929 177.584 0.030 0.000 1.176 79 A CA 1.472 53.536 52.037 0.045 0.000 0.631 79 A CB -0.612 18.414 19.000 0.044 0.000 0.814 79 A HN 0.336 nan 8.150 nan 0.000 0.446 80 R N -1.286 119.226 120.500 0.020 0.000 2.328 80 R HA 0.080 4.158 4.340 -0.437 0.000 0.207 80 R C 1.401 177.709 176.300 0.014 0.000 1.056 80 R CA 0.536 56.641 56.100 0.009 0.000 1.016 80 R CB -0.350 29.946 30.300 -0.007 0.000 0.872 80 R HN 0.733 nan 8.270 nan 0.000 0.471 81 G N 0.955 109.770 108.800 0.025 0.000 2.166 81 G HA2 -0.342 3.355 3.960 -0.437 0.000 0.260 81 G HA3 -0.342 3.355 3.960 -0.437 0.000 0.260 81 G C 0.560 175.481 174.900 0.035 0.000 0.986 81 G CA 0.737 45.857 45.100 0.033 0.000 0.683 81 G HN 0.465 nan 8.290 nan 0.000 0.527 82 E N -0.633 119.579 120.200 0.020 0.000 2.152 82 E HA 0.208 4.295 4.350 -0.437 0.000 0.192 82 E C 1.445 178.073 176.600 0.047 0.000 0.983 82 E CA 1.181 57.591 56.400 0.017 0.000 0.818 82 E CB 0.068 29.751 29.700 -0.028 0.000 0.758 82 E HN 0.930 nan 8.360 nan 0.000 0.467 83 I N -3.025 117.568 120.570 0.038 0.000 2.994 83 I HA 0.470 4.377 4.170 -0.437 0.000 0.306 83 I C -1.425 174.756 176.117 0.107 0.000 1.195 83 I CA -1.222 60.123 61.300 0.075 0.000 1.001 83 I CB 2.330 40.263 38.000 -0.111 0.000 1.244 83 I HN -0.376 nan 8.210 nan 0.000 0.437 84 K N 3.257 123.749 120.400 0.153 0.000 2.443 84 K HA 0.502 4.559 4.320 -0.437 0.000 0.252 84 K C 0.210 176.897 176.600 0.144 0.000 0.933 84 K CA -0.798 55.569 56.287 0.132 0.000 0.792 84 K CB 2.724 35.293 32.500 0.116 0.000 1.185 84 K HN 0.639 nan 8.250 nan 0.000 0.425 85 L N 1.007 122.307 121.223 0.129 0.000 2.197 85 L HA -0.285 3.793 4.340 -0.437 0.000 0.215 85 L C 2.117 179.033 176.870 0.077 0.000 1.095 85 L CA 1.768 56.670 54.840 0.103 0.000 0.764 85 L CB -0.521 41.581 42.059 0.071 0.000 0.897 85 L HN 0.741 nan 8.230 nan 0.000 0.436 86 S N -2.385 113.365 115.700 0.084 0.000 2.489 86 S HA -0.046 4.162 4.470 -0.437 0.000 0.228 86 S C 0.605 175.248 174.600 0.071 0.000 0.995 86 S CA -0.192 58.042 58.200 0.058 0.000 0.934 86 S CB -0.465 62.773 63.200 0.065 0.000 0.771 86 S HN 0.268 nan 8.310 nan 0.000 0.522 87 D N 4.630 125.102 120.400 0.121 0.000 2.533 87 D HA 0.175 4.552 4.640 -0.437 0.000 0.236 87 D C -2.304 174.075 176.300 0.131 0.000 1.137 87 D CA -1.085 53.000 54.000 0.141 0.000 0.867 87 D CB 0.368 41.346 40.800 0.297 0.000 1.170 87 D HN 0.248 nan 8.370 nan 0.000 0.474 88 P HA 0.012 nan 4.420 nan 0.000 0.270 88 P C 0.782 178.166 177.300 0.141 0.000 1.223 88 P CA -0.236 62.926 63.100 0.104 0.000 0.785 88 P CB 0.593 32.335 31.700 0.069 0.000 0.923 89 T N 0.428 115.100 114.554 0.196 0.000 2.720 89 T HA -0.148 3.940 4.350 -0.437 0.000 0.268 89 T C 1.694 176.464 174.700 0.116 0.000 1.037 89 T CA 2.566 64.785 62.100 0.198 0.000 1.144 89 T CB -1.119 67.877 68.868 0.214 0.000 0.864 89 T HN 0.651 nan 8.240 nan 0.000 0.444 90 T N 0.433 115.019 114.554 0.054 0.000 2.977 90 T HA -0.039 4.049 4.350 -0.437 0.000 0.271 90 T C 1.749 176.417 174.700 -0.054 0.000 1.105 90 T CA 1.145 63.238 62.100 -0.011 0.000 1.116 90 T CB -0.273 68.589 68.868 -0.011 0.000 0.878 90 T HN 0.397 nan 8.240 nan 0.000 0.509 91 K N 0.287 120.600 120.400 -0.145 0.000 2.147 91 K HA -0.089 3.968 4.320 -0.437 0.000 0.205 91 K C 1.160 177.456 176.600 -0.506 0.000 1.049 91 K CA 1.293 57.348 56.287 -0.386 0.000 0.936 91 K CB -0.201 31.930 32.500 -0.616 0.000 0.722 91 K HN 0.601 nan 8.250 nan 0.000 0.446 92 Y N -2.729 117.594 120.300 0.037 0.000 2.444 92 Y HA 0.140 4.428 4.550 -0.436 0.000 0.249 92 Y C 0.065 176.007 175.900 0.071 0.000 1.134 92 Y CA -0.771 57.337 58.100 0.013 0.000 1.261 92 Y CB 0.723 39.161 38.460 -0.036 0.000 1.143 92 Y HN 0.102 nan 8.280 nan 0.000 0.523 93 W N 3.242 124.516 121.300 -0.045 0.000 2.162 93 W HA 0.380 4.778 4.660 -0.438 0.000 0.292 93 W C -2.522 173.922 176.519 -0.125 0.000 0.998 93 W CA -3.484 53.799 57.345 -0.103 0.000 1.570 93 W CB 0.977 30.327 29.460 -0.183 0.000 1.644 93 W HN -0.159 nan 8.180 nan 0.000 0.360 94 P HA -0.189 nan 4.420 nan 0.000 0.221 94 P C 0.873 178.131 177.300 -0.070 0.000 1.145 94 P CA 1.654 64.759 63.100 0.007 0.000 0.795 94 P CB 0.484 32.196 31.700 0.019 0.000 0.775 95 E N -0.878 119.277 120.200 -0.075 0.000 2.478 95 E HA -0.036 4.052 4.350 -0.437 0.000 0.198 95 E C 0.594 176.927 176.600 -0.445 0.000 1.046 95 E CA 0.209 56.496 56.400 -0.187 0.000 0.870 95 E CB -0.732 28.937 29.700 -0.052 0.000 0.818 95 E HN 0.104 nan 8.360 nan 0.000 0.527 96 L N 1.464 122.312 121.223 -0.625 0.000 2.423 96 L HA 0.108 4.185 4.340 -0.437 0.000 0.249 96 L C 1.079 177.737 176.870 -0.353 0.000 1.276 96 L CA 0.343 54.737 54.840 -0.743 0.000 1.199 96 L CB -0.423 41.005 42.059 -1.052 0.000 1.407 96 L HN 0.056 nan 8.230 nan 0.000 0.410 97 T N -1.323 113.102 114.554 -0.214 0.000 3.067 97 T HA 0.242 4.330 4.350 -0.437 0.000 0.257 97 T C 0.975 175.674 174.700 -0.002 0.000 1.105 97 T CA 0.297 62.348 62.100 -0.082 0.000 1.104 97 T CB -0.032 68.797 68.868 -0.065 0.000 0.925 97 T HN 0.472 nan 8.240 nan 0.000 0.498 98 A N 2.534 125.375 122.820 0.035 0.000 2.540 98 A HA 0.303 4.360 4.320 -0.437 0.000 0.239 98 A C 1.601 179.285 177.584 0.168 0.000 1.061 98 A CA 0.049 52.154 52.037 0.112 0.000 0.758 98 A CB 0.181 19.279 19.000 0.165 0.000 0.991 98 A HN 0.699 nan 8.150 nan 0.000 0.502 99 K N 1.984 122.432 120.400 0.079 0.000 2.147 99 K HA -0.234 3.824 4.320 -0.437 0.000 0.205 99 K C 1.544 178.167 176.600 0.037 0.000 1.049 99 K CA 1.508 57.827 56.287 0.054 0.000 0.936 99 K CB -0.112 32.395 32.500 0.012 0.000 0.722 99 K HN 0.805 nan 8.250 nan 0.000 0.446 100 Q N 0.554 120.341 119.800 -0.022 0.000 2.368 100 Q HA -0.188 3.890 4.340 -0.437 0.000 0.210 100 Q C 0.864 176.750 176.000 -0.191 0.000 0.982 100 Q CA 1.417 57.111 55.803 -0.181 0.000 0.884 100 Q CB -0.534 27.975 28.738 -0.382 0.000 0.933 100 Q HN 0.627 nan 8.270 nan 0.000 0.460 101 W N 2.015 123.337 121.300 0.036 0.000 3.047 101 W HA 0.187 4.584 4.660 -0.439 0.000 0.250 101 W C 0.094 176.651 176.519 0.062 0.000 1.314 101 W CA -0.494 56.897 57.345 0.078 0.000 1.540 101 W CB -0.174 29.314 29.460 0.047 0.000 1.127 101 W HN 0.086 nan 8.180 nan 0.000 0.679 102 N N 0.867 119.680 118.700 0.188 0.000 2.365 102 N HA 0.182 4.660 4.740 -0.437 0.000 0.265 102 N C 1.192 176.781 175.510 0.131 0.000 1.288 102 N CA 0.917 54.046 53.050 0.132 0.000 0.869 102 N CB 0.208 38.741 38.487 0.076 0.000 1.071 102 N HN 0.218 nan 8.380 nan 0.000 0.480 103 G N 2.355 111.246 108.800 0.151 0.000 2.184 103 G HA2 -0.297 3.401 3.960 -0.437 0.000 0.264 103 G HA3 -0.297 3.401 3.960 -0.437 0.000 0.264 103 G C 0.190 175.247 174.900 0.263 0.000 0.975 103 G CA -0.336 44.866 45.100 0.170 0.000 0.642 103 G HN 0.560 nan 8.290 nan 0.000 0.536 104 I N 2.538 123.289 120.570 0.302 0.000 2.396 104 I HA 0.374 4.282 4.170 -0.437 0.000 0.289 104 I C 1.224 177.552 176.117 0.351 0.000 1.056 104 I CA 0.367 61.933 61.300 0.443 0.000 1.365 104 I CB 0.929 39.171 38.000 0.402 0.000 1.407 104 I HN 0.309 nan 8.210 nan 0.000 0.509 105 T N 3.030 117.694 114.554 0.185 0.000 2.938 105 T HA 0.466 4.554 4.350 -0.437 0.000 0.285 105 T C 1.176 175.915 174.700 0.066 0.000 1.028 105 T CA -0.930 61.175 62.100 0.009 0.000 1.005 105 T CB 1.574 70.318 68.868 -0.207 0.000 1.157 105 T HN 0.402 nan 8.240 nan 0.000 0.550 106 L N 0.139 121.430 121.223 0.113 0.000 2.083 106 L HA -0.045 4.032 4.340 -0.437 0.000 0.209 106 L C 2.540 179.423 176.870 0.021 0.000 1.083 106 L CA 0.945 55.896 54.840 0.184 0.000 0.752 106 L CB -0.802 41.421 42.059 0.273 0.000 0.899 106 L HN 0.572 nan 8.230 nan 0.000 0.433 107 L N 0.004 121.181 121.223 -0.077 0.000 1.971 107 L HA -0.297 3.781 4.340 -0.437 0.000 0.215 107 L C 2.453 179.257 176.870 -0.111 0.000 1.072 107 L CA 2.057 56.806 54.840 -0.151 0.000 0.758 107 L CB -0.830 41.169 42.059 -0.102 0.000 0.889 107 L HN 0.258 nan 8.230 nan 0.000 0.433 108 H N -1.139 117.924 119.070 -0.011 0.000 2.289 108 H HA -0.229 4.064 4.556 -0.438 0.000 0.294 108 H C 2.285 177.552 175.328 -0.102 0.000 1.095 108 H CA 1.652 57.678 56.048 -0.036 0.000 1.256 108 H CB -0.300 29.482 29.762 0.033 0.000 1.359 108 H HN 0.328 nan 8.280 nan 0.000 0.487 109 L N 0.262 121.529 121.223 0.074 0.000 2.012 109 L HA -0.236 3.842 4.340 -0.437 0.000 0.210 109 L C 2.918 179.644 176.870 -0.240 0.000 1.073 109 L CA 0.979 55.823 54.840 0.007 0.000 0.748 109 L CB -0.577 41.568 42.059 0.143 0.000 0.891 109 L HN 0.374 nan 8.230 nan 0.000 0.431 110 A N -0.277 122.247 122.820 -0.493 0.000 1.972 110 A HA -0.168 3.889 4.320 -0.437 0.000 0.219 110 A C 2.167 179.271 177.584 -0.800 0.000 1.169 110 A CA 2.067 53.542 52.037 -0.937 0.000 0.635 110 A CB -0.706 17.445 19.000 -1.414 0.000 0.810 110 A HN 0.547 nan 8.150 nan 0.000 0.446 111 T N -6.409 107.814 114.554 -0.550 0.000 3.069 111 T HA 0.273 4.361 4.350 -0.437 0.000 0.252 111 T C 0.284 174.810 174.700 -0.290 0.000 1.053 111 T CA 0.308 62.167 62.100 -0.403 0.000 0.964 111 T CB -0.534 68.230 68.868 -0.173 0.000 1.005 111 T HN 0.635 nan 8.240 nan 0.000 0.532 112 Y N 1.173 121.412 120.300 -0.101 0.000 4.272 112 Y HA -0.249 4.040 4.550 -0.434 0.000 0.232 112 Y C 1.223 177.053 175.900 -0.117 0.000 1.149 112 Y CA 0.565 58.624 58.100 -0.068 0.000 1.961 112 Y CB -3.075 35.386 38.460 0.001 0.000 1.611 112 Y HN 0.596 nan 8.280 nan 0.000 0.682 113 T N -4.458 110.044 114.554 -0.087 0.000 3.215 113 T HA 0.661 4.748 4.350 -0.437 0.000 0.271 113 T C 1.439 176.075 174.700 -0.107 0.000 1.012 113 T CA 0.168 62.169 62.100 -0.165 0.000 0.899 113 T CB 0.584 69.157 68.868 -0.491 0.000 1.089 113 T HN 0.491 nan 8.240 nan 0.000 0.552 114 A N 1.308 124.095 122.820 -0.054 0.000 2.172 114 A HA 0.540 4.598 4.320 -0.437 0.000 0.216 114 A C 1.805 179.321 177.584 -0.114 0.000 1.154 114 A CA 0.488 52.473 52.037 -0.087 0.000 0.701 114 A CB -0.943 18.019 19.000 -0.064 0.000 0.789 114 A HN 1.559 nan 8.150 nan 0.000 0.465 115 G N -2.388 106.298 108.800 -0.191 0.000 2.455 115 G HA2 0.381 4.079 3.960 -0.437 0.000 0.169 115 G HA3 0.381 4.079 3.960 -0.437 0.000 0.169 115 G C 0.977 175.324 174.900 -0.922 0.000 1.074 115 G CA 0.232 44.930 45.100 -0.669 0.000 0.796 115 G HN 2.030 nan 8.290 nan 0.000 0.489 116 G N -0.896 107.424 108.800 -0.800 0.000 2.289 116 G HA2 -0.131 3.566 3.960 -0.437 0.000 0.280 116 G HA3 -0.131 3.566 3.960 -0.437 0.000 0.280 116 G C 0.489 175.390 174.900 0.001 0.000 1.089 116 G CA 0.262 45.011 45.100 -0.586 0.000 0.939 116 G HN 1.423 nan 8.290 nan 0.000 0.499 117 L N 1.261 122.446 121.223 -0.064 0.000 2.485 117 L HA 0.256 4.333 4.340 -0.437 0.000 0.275 117 L C -0.790 176.057 176.870 -0.038 0.000 1.207 117 L CA -1.404 53.289 54.840 -0.245 0.000 0.855 117 L CB 0.489 42.347 42.059 -0.335 0.000 1.114 117 L HN 0.157 nan 8.230 nan 0.000 0.485 118 P HA -0.024 nan 4.420 nan 0.000 0.274 118 P C 0.534 177.811 177.300 -0.039 0.000 1.237 118 P CA -0.557 62.571 63.100 0.048 0.000 0.793 118 P CB 0.949 32.718 31.700 0.115 0.000 0.977 119 L N 0.222 121.402 121.223 -0.072 0.000 2.051 119 L HA -0.160 3.918 4.340 -0.437 0.000 0.214 119 L C 0.713 177.496 176.870 -0.144 0.000 1.076 119 L CA 2.150 56.887 54.840 -0.173 0.000 0.758 119 L CB -0.642 41.355 42.059 -0.104 0.000 0.890 119 L HN 0.356 nan 8.230 nan 0.000 0.433 120 Q N -0.713 119.035 119.800 -0.087 0.000 2.375 120 Q HA 0.377 4.454 4.340 -0.437 0.000 0.271 120 Q C -0.914 174.996 176.000 -0.150 0.000 1.074 120 Q CA -0.838 54.913 55.803 -0.086 0.000 0.808 120 Q CB 2.067 30.756 28.738 -0.082 0.000 1.327 120 Q HN -0.096 nan 8.270 nan 0.000 0.441 121 V N 3.778 123.577 119.914 -0.192 0.000 2.557 121 V HA 0.042 3.900 4.120 -0.437 0.000 0.301 121 V C -1.921 173.947 176.094 -0.376 0.000 1.026 121 V CA -0.703 61.318 62.300 -0.466 0.000 1.137 121 V CB -0.226 31.385 31.823 -0.354 0.000 0.917 121 V HN 0.579 nan 8.190 nan 0.000 0.484 122 P HA 0.045 nan 4.420 nan 0.000 0.266 122 P C 0.693 177.884 177.300 -0.183 0.000 1.195 122 P CA -0.073 62.873 63.100 -0.257 0.000 0.768 122 P CB 0.494 32.054 31.700 -0.233 0.000 0.838 123 D N 1.805 122.145 120.400 -0.100 0.000 2.190 123 D HA -0.171 4.206 4.640 -0.437 0.000 0.200 123 D C 1.465 177.736 176.300 -0.048 0.000 0.992 123 D CA 1.110 55.075 54.000 -0.058 0.000 0.854 123 D CB 0.084 40.865 40.800 -0.032 0.000 0.936 123 D HN 0.544 nan 8.370 nan 0.000 0.462 124 E N 0.322 120.492 120.200 -0.050 0.000 2.478 124 E HA -0.052 4.036 4.350 -0.437 0.000 0.198 124 E C 0.610 177.194 176.600 -0.028 0.000 1.046 124 E CA 0.061 56.445 56.400 -0.027 0.000 0.870 124 E CB -0.137 29.555 29.700 -0.012 0.000 0.818 124 E HN 0.025 nan 8.360 nan 0.000 0.527 125 V N 3.005 122.881 119.914 -0.063 0.000 2.415 125 V HA 0.034 3.892 4.120 -0.437 0.000 0.267 125 V C 1.038 177.118 176.094 -0.023 0.000 1.042 125 V CA 0.164 62.435 62.300 -0.048 0.000 1.000 125 V CB 0.871 32.623 31.823 -0.118 0.000 1.015 125 V HN 0.127 nan 8.190 nan 0.000 0.478 126 K N 2.203 122.604 120.400 0.002 0.000 2.362 126 K HA 0.187 4.244 4.320 -0.437 0.000 0.203 126 K C 1.049 177.658 176.600 0.015 0.000 1.198 126 K CA 0.452 56.743 56.287 0.006 0.000 0.908 126 K CB 0.262 32.766 32.500 0.007 0.000 1.236 126 K HN 0.668 nan 8.250 nan 0.000 0.487 127 S N 1.031 116.748 115.700 0.028 0.000 2.669 127 S HA 0.113 4.321 4.470 -0.437 0.000 0.270 127 S C 1.290 175.923 174.600 0.054 0.000 1.225 127 S CA -0.096 58.124 58.200 0.034 0.000 0.991 127 S CB 1.402 64.624 63.200 0.037 0.000 0.987 127 S HN 0.226 nan 8.310 nan 0.000 0.552 128 S N 0.237 115.967 115.700 0.051 0.000 2.474 128 S HA -0.109 4.099 4.470 -0.437 0.000 0.235 128 S C 1.758 176.446 174.600 0.147 0.000 0.997 128 S CA 0.830 59.074 58.200 0.074 0.000 0.949 128 S CB -0.895 62.324 63.200 0.030 0.000 0.766 128 S HN 0.987 nan 8.310 nan 0.000 0.517 129 S N 1.095 116.866 115.700 0.118 0.000 2.486 129 S HA 0.036 4.244 4.470 -0.437 0.000 0.220 129 S C 1.294 175.975 174.600 0.135 0.000 1.011 129 S CA 0.321 58.600 58.200 0.131 0.000 0.921 129 S CB -0.311 62.942 63.200 0.089 0.000 0.785 129 S HN 0.292 nan 8.310 nan 0.000 0.517 130 D N 1.891 122.361 120.400 0.118 0.000 2.117 130 D HA -0.019 4.359 4.640 -0.437 0.000 0.197 130 D C 1.932 178.343 176.300 0.185 0.000 0.987 130 D CA 0.782 54.852 54.000 0.118 0.000 0.829 130 D CB -0.331 40.514 40.800 0.074 0.000 0.961 130 D HN 0.300 nan 8.370 nan 0.000 0.460 131 L N 0.411 121.772 121.223 0.231 0.000 2.027 131 L HA -0.133 3.944 4.340 -0.437 0.000 0.206 131 L C 2.386 179.585 176.870 0.548 0.000 1.074 131 L CA 0.810 55.875 54.840 0.375 0.000 0.745 131 L CB -0.296 41.977 42.059 0.357 0.000 0.898 131 L HN 0.089 nan 8.230 nan 0.000 0.433 132 L N 0.252 121.762 121.223 0.478 0.000 2.046 132 L HA -0.240 3.837 4.340 -0.437 0.000 0.208 132 L C 2.762 179.697 176.870 0.109 0.000 1.077 132 L CA 1.740 56.742 54.840 0.271 0.000 0.747 132 L CB -0.600 41.600 42.059 0.235 0.000 0.896 132 L HN 0.171 nan 8.230 nan 0.000 0.432 133 R N -1.300 119.288 120.500 0.147 0.000 2.092 133 R HA -0.221 3.856 4.340 -0.437 0.000 0.231 133 R C 2.327 178.710 176.300 0.139 0.000 1.119 133 R CA 1.738 57.904 56.100 0.110 0.000 0.970 133 R CB -0.547 29.817 30.300 0.106 0.000 0.864 133 R HN 0.492 nan 8.270 nan 0.000 0.440 134 F N 0.474 120.448 119.950 0.040 0.000 2.075 134 F HA -0.189 4.076 4.527 -0.438 0.000 0.297 134 F C 1.361 177.174 175.800 0.022 0.000 1.113 134 F CA 1.394 59.376 58.000 -0.029 0.000 1.218 134 F CB -0.679 38.222 39.000 -0.165 0.000 0.984 134 F HN -0.042 nan 8.300 nan 0.000 0.472 135 Y N 0.830 120.981 120.300 -0.248 0.000 2.293 135 Y HA -0.152 4.135 4.550 -0.439 0.000 0.291 135 Y C 2.629 178.610 175.900 0.136 0.000 1.137 135 Y CA 1.516 59.492 58.100 -0.206 0.000 1.202 135 Y CB -0.853 37.485 38.460 -0.204 0.000 0.990 135 Y HN 0.168 nan 8.280 nan 0.000 0.537 136 Q N 0.002 119.869 119.800 0.112 0.000 2.124 136 Q HA -0.167 3.911 4.340 -0.437 0.000 0.202 136 Q C 1.170 177.259 176.000 0.149 0.000 0.977 136 Q CA 1.504 57.379 55.803 0.119 0.000 0.850 136 Q CB -0.476 28.255 28.738 -0.013 0.000 0.901 136 Q HN 0.675 nan 8.270 nan 0.000 0.429 137 N N -0.851 117.904 118.700 0.092 0.000 2.299 137 N HA -0.010 4.467 4.740 -0.437 0.000 0.187 137 N C -0.110 175.422 175.510 0.037 0.000 1.099 137 N CA -0.419 52.662 53.050 0.051 0.000 0.867 137 N CB 0.208 38.724 38.487 0.047 0.000 0.974 137 N HN 0.173 nan 8.380 nan 0.000 0.477 138 W N 2.736 123.933 121.300 -0.172 0.000 2.216 138 W HA 0.125 4.523 4.660 -0.436 0.000 0.326 138 W C -0.627 175.768 176.519 -0.207 0.000 1.319 138 W CA -0.102 57.101 57.345 -0.237 0.000 1.213 138 W CB 0.625 29.838 29.460 -0.412 0.000 1.171 138 W HN -0.101 nan 8.180 nan 0.000 0.557 139 Q N 7.253 126.433 119.800 -1.034 0.000 2.333 139 Q HA 0.324 4.402 4.340 -0.437 0.000 0.268 139 Q C -2.121 172.952 176.000 -1.544 0.000 1.007 139 Q CA -2.188 52.950 55.803 -1.108 0.000 0.810 139 Q CB 1.325 29.738 28.738 -0.541 0.000 1.264 139 Q HN 0.348 nan 8.270 nan 0.000 0.452 140 P HA -0.009 nan 4.420 nan 0.000 0.265 140 P C -0.079 176.825 177.300 -0.661 0.000 1.187 140 P CA 0.296 62.703 63.100 -1.155 0.000 0.766 140 P CB 0.738 31.936 31.700 -0.836 0.000 0.820 141 A N 2.448 124.906 122.820 -0.603 0.000 2.132 141 A HA 0.205 4.263 4.320 -0.437 0.000 0.213 141 A C 0.044 177.640 177.584 0.020 0.000 1.154 141 A CA 0.634 52.498 52.037 -0.288 0.000 0.753 141 A CB -0.672 18.189 19.000 -0.231 0.000 0.826 141 A HN 0.741 nan 8.150 nan 0.000 0.469 142 W N -4.215 117.038 121.300 -0.078 0.000 2.895 142 W HA 0.663 5.059 4.660 -0.440 0.000 0.377 142 W C -0.314 176.163 176.519 -0.070 0.000 1.191 142 W CA -1.128 56.183 57.345 -0.057 0.000 1.179 142 W CB 0.474 29.925 29.460 -0.015 0.000 1.469 142 W HN 0.121 nan 8.180 nan 0.000 0.577 143 A N 2.501 125.477 122.820 0.259 0.000 2.488 143 A HA 0.567 4.625 4.320 -0.437 0.000 0.249 143 A C -2.216 175.430 177.584 0.102 0.000 1.083 143 A CA -0.959 51.142 52.037 0.107 0.000 0.768 143 A CB -0.762 18.306 19.000 0.113 0.000 1.017 143 A HN 0.353 nan 8.150 nan 0.000 0.496 144 P HA 0.206 nan 4.420 nan 0.000 0.266 144 P C 1.073 178.223 177.300 -0.249 0.000 1.193 144 P CA 1.878 64.825 63.100 -0.255 0.000 0.770 144 P CB 0.526 32.029 31.700 -0.328 0.000 0.836 145 G N 1.366 109.938 108.800 -0.380 0.000 2.162 145 G HA2 -0.275 3.423 3.960 -0.437 0.000 0.260 145 G HA3 -0.275 3.423 3.960 -0.437 0.000 0.260 145 G C 0.706 175.817 174.900 0.352 0.000 0.976 145 G CA 0.744 45.860 45.100 0.026 0.000 0.655 145 G HN 0.697 nan 8.290 nan 0.000 0.533 146 T N -4.282 110.470 114.554 0.330 0.000 2.955 146 T HA 0.518 4.606 4.350 -0.437 0.000 0.251 146 T C 0.513 175.508 174.700 0.491 0.000 1.002 146 T CA 1.122 63.483 62.100 0.435 0.000 0.970 146 T CB 0.787 69.816 68.868 0.268 0.000 1.091 146 T HN 0.832 nan 8.240 nan 0.000 0.495 147 Q N 0.548 120.557 119.800 0.348 0.000 2.364 147 Q HA 0.317 4.394 4.340 -0.437 0.000 0.257 147 Q C -1.640 174.458 176.000 0.164 0.000 0.956 147 Q CA -0.648 55.276 55.803 0.203 0.000 0.924 147 Q CB 2.305 30.851 28.738 -0.319 0.000 1.413 147 Q HN 0.332 nan 8.270 nan 0.000 0.418 148 R N 3.303 123.819 120.500 0.028 0.000 2.390 148 R HA 0.466 4.544 4.340 -0.437 0.000 0.291 148 R C -1.443 174.965 176.300 0.181 0.000 1.070 148 R CA -0.199 55.889 56.100 -0.021 0.000 1.014 148 R CB 0.589 30.805 30.300 -0.141 0.000 1.007 148 R HN 0.533 nan 8.270 nan 0.000 0.466 149 L N 5.833 127.209 121.223 0.255 0.000 2.441 149 L HA 0.252 4.329 4.340 -0.437 0.000 0.270 149 L C -1.370 175.553 176.870 0.089 0.000 0.973 149 L CA -0.751 54.230 54.840 0.234 0.000 0.842 149 L CB 1.328 43.628 42.059 0.402 0.000 1.239 149 L HN 0.629 nan 8.230 nan 0.000 0.406 150 Y N 5.377 125.588 120.300 -0.148 0.000 2.620 150 Y HA 0.514 4.813 4.550 -0.418 0.000 0.330 150 Y C -0.288 175.462 175.900 -0.250 0.000 1.186 150 Y CA 0.600 58.383 58.100 -0.530 0.000 1.467 150 Y CB 0.600 38.771 38.460 -0.483 0.000 1.262 150 Y HN 0.874 nan 8.280 nan 0.000 0.550 151 A N 5.609 127.840 122.820 -0.981 0.000 2.491 151 A HA 0.274 4.331 4.320 -0.437 0.000 0.293 151 A C -0.297 177.149 177.584 -0.231 0.000 1.047 151 A CA -0.950 50.744 52.037 -0.572 0.000 0.735 151 A CB 0.853 19.775 19.000 -0.129 0.000 1.281 151 A HN 0.845 nan 8.150 nan 0.000 0.398 152 N N 1.152 119.721 118.700 -0.217 0.000 2.188 152 N HA -0.147 4.330 4.740 -0.437 0.000 0.184 152 N C 1.978 177.560 175.510 0.120 0.000 1.018 152 N CA 1.966 55.058 53.050 0.070 0.000 0.858 152 N CB -0.098 38.470 38.487 0.136 0.000 0.989 152 N HN 0.835 nan 8.380 nan 0.000 0.426 153 S N -0.874 114.883 115.700 0.096 0.000 2.507 153 S HA 0.025 4.232 4.470 -0.437 0.000 0.235 153 S C 2.025 176.788 174.600 0.273 0.000 0.988 153 S CA 0.857 59.187 58.200 0.217 0.000 0.944 153 S CB 0.005 63.333 63.200 0.213 0.000 0.762 153 S HN 0.178 nan 8.310 nan 0.000 0.526 154 S N 1.249 117.055 115.700 0.176 0.000 2.339 154 S HA 0.245 4.453 4.470 -0.437 0.000 0.213 154 S C 1.626 176.299 174.600 0.122 0.000 1.033 154 S CA 0.498 58.787 58.200 0.147 0.000 0.950 154 S CB -0.471 62.826 63.200 0.162 0.000 0.893 154 S HN 0.560 nan 8.310 nan 0.000 0.492 155 I N 1.235 121.892 120.570 0.146 0.000 2.546 155 I HA 0.035 3.943 4.170 -0.437 0.000 0.255 155 I C 2.152 178.349 176.117 0.134 0.000 1.163 155 I CA 1.014 62.377 61.300 0.106 0.000 1.457 155 I CB -0.593 37.465 38.000 0.097 0.000 1.092 155 I HN 0.466 nan 8.210 nan 0.000 0.434 156 G N 1.146 110.005 108.800 0.098 0.000 2.476 156 G HA2 -0.325 3.373 3.960 -0.437 0.000 0.218 156 G HA3 -0.325 3.373 3.960 -0.437 0.000 0.218 156 G C 1.539 176.403 174.900 -0.060 0.000 1.164 156 G CA 1.086 46.176 45.100 -0.018 0.000 0.768 156 G HN 0.379 nan 8.290 nan 0.000 0.560 157 L N -0.164 121.073 121.223 0.024 0.000 2.056 157 L HA 0.106 4.184 4.340 -0.437 0.000 0.207 157 L C 2.477 179.307 176.870 -0.067 0.000 1.078 157 L CA 1.696 56.495 54.840 -0.069 0.000 0.749 157 L CB -0.834 41.143 42.059 -0.138 0.000 0.901 157 L HN 0.259 nan 8.230 nan 0.000 0.433 158 F N 0.339 120.225 119.950 -0.107 0.000 2.091 158 F HA -0.129 4.135 4.527 -0.437 0.000 0.299 158 F C 2.116 177.850 175.800 -0.110 0.000 1.103 158 F CA 1.905 59.842 58.000 -0.106 0.000 1.228 158 F CB -0.991 37.945 39.000 -0.106 0.000 0.984 158 F HN 0.109 nan 8.300 nan 0.000 0.477 159 G N -0.539 108.084 108.800 -0.294 0.000 2.422 159 G HA2 -0.119 3.579 3.960 -0.437 0.000 0.218 159 G HA3 -0.119 3.579 3.960 -0.437 0.000 0.218 159 G C 1.768 176.511 174.900 -0.262 0.000 1.140 159 G CA 0.646 45.558 45.100 -0.314 0.000 0.775 159 G HN 0.646 nan 8.290 nan 0.000 0.545 160 A N 0.407 123.024 122.820 -0.337 0.000 1.968 160 A HA 0.222 4.279 4.320 -0.437 0.000 0.217 160 A C 2.310 179.715 177.584 -0.298 0.000 1.169 160 A CA 0.818 52.678 52.037 -0.294 0.000 0.638 160 A CB -0.244 18.552 19.000 -0.340 0.000 0.812 160 A HN 0.343 nan 8.150 nan 0.000 0.446 161 L N -1.234 119.780 121.223 -0.347 0.000 2.341 161 L HA -0.007 4.070 4.340 -0.437 0.000 0.214 161 L C 2.750 179.305 176.870 -0.524 0.000 1.115 161 L CA 0.737 55.362 54.840 -0.359 0.000 0.820 161 L CB -0.319 41.597 42.059 -0.238 0.000 0.944 161 L HN 0.430 nan 8.230 nan 0.000 0.452 162 A N -0.004 122.471 122.820 -0.575 0.000 2.072 162 A HA -0.027 4.031 4.320 -0.437 0.000 0.216 162 A C 2.051 179.384 177.584 -0.418 0.000 1.156 162 A CA 1.020 52.684 52.037 -0.621 0.000 0.701 162 A CB -0.313 18.200 19.000 -0.812 0.000 0.816 162 A HN 0.278 nan 8.150 nan 0.000 0.458 163 V N -3.088 116.643 119.914 -0.305 0.000 3.541 163 V HA 0.034 3.892 4.120 -0.437 0.000 0.267 163 V C 1.651 177.634 176.094 -0.186 0.000 1.213 163 V CA 1.065 63.235 62.300 -0.216 0.000 1.149 163 V CB -0.537 31.192 31.823 -0.156 0.000 0.822 163 V HN 0.348 nan 8.190 nan 0.000 0.462 164 K N 1.169 121.443 120.400 -0.210 0.000 2.001 164 K HA -0.003 4.055 4.320 -0.437 0.000 0.208 164 K C 0.208 176.773 176.600 -0.058 0.000 1.048 164 K CA 1.660 57.874 56.287 -0.122 0.000 0.932 164 K CB -1.711 30.741 32.500 -0.080 0.000 0.715 164 K HN 0.430 nan 8.250 nan 0.000 0.437 165 P HA -0.215 nan 4.420 nan 0.000 0.218 165 P C 1.548 178.830 177.300 -0.031 0.000 1.154 165 P CA 1.907 65.013 63.100 0.009 0.000 0.872 165 P CB -0.118 31.589 31.700 0.012 0.000 0.790 166 S N -1.969 113.689 115.700 -0.070 0.000 2.474 166 S HA 0.040 4.248 4.470 -0.437 0.000 0.235 166 S C 1.882 176.443 174.600 -0.066 0.000 0.997 166 S CA 1.131 59.287 58.200 -0.073 0.000 0.949 166 S CB -1.360 61.778 63.200 -0.103 0.000 0.766 166 S HN 0.335 nan 8.310 nan 0.000 0.517 167 G N 0.619 109.381 108.800 -0.064 0.000 2.234 167 G HA2 -0.251 3.447 3.960 -0.437 0.000 0.260 167 G HA3 -0.251 3.447 3.960 -0.437 0.000 0.260 167 G C 0.026 174.884 174.900 -0.070 0.000 0.987 167 G CA 0.494 45.560 45.100 -0.058 0.000 0.625 167 G HN 0.586 nan 8.290 nan 0.000 0.532 168 L N 1.738 122.908 121.223 -0.089 0.000 2.418 168 L HA 0.569 4.646 4.340 -0.437 0.000 0.265 168 L C 1.497 178.305 176.870 -0.104 0.000 1.143 168 L CA -0.151 54.629 54.840 -0.101 0.000 0.809 168 L CB 1.298 43.281 42.059 -0.127 0.000 1.124 168 L HN 0.408 nan 8.230 nan 0.000 0.456 169 S N 0.788 116.432 115.700 -0.094 0.000 2.579 169 S HA 0.020 4.228 4.470 -0.437 0.000 0.275 169 S C 0.911 175.462 174.600 -0.082 0.000 1.345 169 S CA -0.356 57.800 58.200 -0.073 0.000 1.031 169 S CB 0.424 63.589 63.200 -0.059 0.000 0.892 169 S HN 0.559 nan 8.310 nan 0.000 0.529 170 F N 2.042 121.885 119.950 -0.179 0.000 2.091 170 F HA -0.122 4.141 4.527 -0.439 0.000 0.299 170 F C 2.123 177.800 175.800 -0.206 0.000 1.103 170 F CA 2.321 60.201 58.000 -0.200 0.000 1.228 170 F CB -0.540 38.339 39.000 -0.202 0.000 0.984 170 F HN 0.764 nan 8.300 nan 0.000 0.477 171 E N -0.226 119.961 120.200 -0.023 0.000 2.118 171 E HA -0.236 3.852 4.350 -0.437 0.000 0.195 171 E C 2.137 178.580 176.600 -0.262 0.000 0.992 171 E CA 1.554 57.879 56.400 -0.126 0.000 0.804 171 E CB -0.209 29.475 29.700 -0.026 0.000 0.741 171 E HN 0.441 nan 8.360 nan 0.000 0.458 172 Q N -0.826 118.839 119.800 -0.224 0.000 2.250 172 Q HA 0.184 4.261 4.340 -0.437 0.000 0.200 172 Q C 2.162 177.996 176.000 -0.277 0.000 0.941 172 Q CA 1.015 56.691 55.803 -0.211 0.000 0.872 172 Q CB -0.163 28.493 28.738 -0.136 0.000 0.965 172 Q HN 0.283 nan 8.270 nan 0.000 0.480 173 A N 0.975 123.599 122.820 -0.326 0.000 1.908 173 A HA -0.235 3.823 4.320 -0.437 0.000 0.218 173 A C 2.143 179.432 177.584 -0.491 0.000 1.181 173 A CA 2.020 53.840 52.037 -0.363 0.000 0.627 173 A CB -0.455 18.317 19.000 -0.379 0.000 0.818 173 A HN 0.326 nan 8.150 nan 0.000 0.445 174 M N -0.891 118.276 119.600 -0.721 0.000 2.086 174 M HA -0.150 4.068 4.480 -0.437 0.000 0.261 174 M C 2.151 177.889 176.300 -0.938 0.000 1.067 174 M CA 2.392 57.127 55.300 -0.941 0.000 1.116 174 M CB -0.564 31.320 32.600 -1.192 0.000 1.348 174 M HN 0.445 nan 8.290 nan 0.000 0.407 175 Q N -0.745 118.657 119.800 -0.664 0.000 2.119 175 Q HA -0.104 3.974 4.340 -0.437 0.000 0.201 175 Q C 1.830 177.690 176.000 -0.233 0.000 0.972 175 Q CA 2.478 58.051 55.803 -0.382 0.000 0.847 175 Q CB -0.420 28.218 28.738 -0.167 0.000 0.903 175 Q HN 0.719 nan 8.270 nan 0.000 0.433 176 T N -3.263 111.155 114.554 -0.226 0.000 3.051 176 T HA 0.157 4.244 4.350 -0.437 0.000 0.255 176 T C 1.571 176.195 174.700 -0.126 0.000 1.085 176 T CA 0.311 62.325 62.100 -0.142 0.000 1.109 176 T CB 0.078 68.873 68.868 -0.121 0.000 0.921 176 T HN 0.206 nan 8.240 nan 0.000 0.488 177 R N -0.046 120.352 120.500 -0.171 0.000 2.279 177 R HA 0.379 4.456 4.340 -0.437 0.000 0.195 177 R C 1.546 177.798 176.300 -0.079 0.000 0.905 177 R CA 0.284 56.312 56.100 -0.120 0.000 1.044 177 R CB 0.521 30.738 30.300 -0.138 0.000 1.056 177 R HN 0.284 nan 8.270 nan 0.000 0.535 178 V N -0.746 119.086 119.914 -0.136 0.000 2.950 178 V HA 0.047 3.905 4.120 -0.437 0.000 0.231 178 V C 1.510 177.677 176.094 0.122 0.000 1.205 178 V CA 0.547 62.840 62.300 -0.010 0.000 1.239 178 V CB -0.377 31.410 31.823 -0.061 0.000 1.050 178 V HN -0.028 nan 8.190 nan 0.000 0.498 179 F N 1.346 121.221 119.950 -0.125 0.000 2.075 179 F HA -0.119 4.145 4.527 -0.438 0.000 0.297 179 F C 2.627 178.350 175.800 -0.128 0.000 1.113 179 F CA 1.510 59.405 58.000 -0.174 0.000 1.218 179 F CB -1.215 37.601 39.000 -0.308 0.000 0.984 179 F HN 0.163 nan 8.300 nan 0.000 0.472 180 Q N -0.064 119.778 119.800 0.070 0.000 2.020 180 Q HA -0.158 3.920 4.340 -0.437 0.000 0.202 180 Q C -0.446 175.565 176.000 0.018 0.000 0.982 180 Q CA 2.141 57.947 55.803 0.007 0.000 0.838 180 Q CB -1.475 27.248 28.738 -0.025 0.000 0.899 180 Q HN 0.218 nan 8.270 nan 0.000 0.423 181 P HA -0.136 nan 4.420 nan 0.000 0.223 181 P C 0.243 177.577 177.300 0.056 0.000 1.144 181 P CA 1.243 64.363 63.100 0.033 0.000 0.783 181 P CB 0.069 31.789 31.700 0.033 0.000 0.771 182 L N -1.645 119.634 121.223 0.093 0.000 2.769 182 L HA 0.254 4.332 4.340 -0.437 0.000 0.240 182 L C 0.354 177.268 176.870 0.074 0.000 1.163 182 L CA -0.166 54.742 54.840 0.113 0.000 0.962 182 L CB -0.510 41.681 42.059 0.219 0.000 1.258 182 L HN -0.156 nan 8.230 nan 0.000 0.513 183 K N 0.709 121.129 120.400 0.033 0.000 3.071 183 K HA -0.172 3.885 4.320 -0.437 0.000 0.265 183 K C -0.178 176.401 176.600 -0.035 0.000 1.060 183 K CA 0.442 56.726 56.287 -0.006 0.000 0.767 183 K CB -1.768 30.735 32.500 0.005 0.000 1.241 183 K HN 0.323 nan 8.250 nan 0.000 0.486 184 L N 1.292 122.477 121.223 -0.064 0.000 2.423 184 L HA 0.104 4.182 4.340 -0.437 0.000 0.249 184 L C 0.937 177.581 176.870 -0.377 0.000 1.276 184 L CA -0.384 54.343 54.840 -0.189 0.000 1.199 184 L CB -0.065 41.854 42.059 -0.234 0.000 1.407 184 L HN 0.190 nan 8.230 nan 0.000 0.410 185 N N -0.145 118.380 118.700 -0.291 0.000 2.398 185 N HA -0.023 4.455 4.740 -0.437 0.000 0.188 185 N C 0.411 175.433 175.510 -0.814 0.000 1.122 185 N CA 0.530 53.312 53.050 -0.447 0.000 0.866 185 N CB 0.213 38.556 38.487 -0.240 0.000 0.970 185 N HN 0.551 nan 8.380 nan 0.000 0.462 186 H N -1.479 117.229 119.070 -0.604 0.000 2.637 186 H HA 0.286 4.580 4.556 -0.438 0.000 0.245 186 H C -0.655 174.175 175.328 -0.831 0.000 1.190 186 H CA -0.103 55.599 56.048 -0.576 0.000 0.934 186 H CB 0.595 30.259 29.762 -0.164 0.000 1.950 186 H HN -0.176 nan 8.280 nan 0.000 0.614 187 T N 0.658 114.473 114.554 -1.232 0.000 2.809 187 T HA 0.318 4.405 4.350 -0.437 0.000 0.284 187 T C -1.081 172.803 174.700 -1.360 0.000 0.992 187 T CA -0.550 60.844 62.100 -1.176 0.000 0.957 187 T CB 0.793 68.872 68.868 -1.315 0.000 0.942 187 T HN 0.249 nan 8.240 nan 0.000 0.439 188 W N 2.822 123.820 121.300 -0.504 0.000 2.915 188 W HA 0.535 4.931 4.660 -0.439 0.000 0.337 188 W C 0.779 177.155 176.519 -0.239 0.000 1.102 188 W CA -1.002 56.154 57.345 -0.315 0.000 1.224 188 W CB 0.893 30.176 29.460 -0.294 0.000 1.416 188 W HN 0.404 nan 8.180 nan 0.000 0.503 189 I N 1.469 122.125 120.570 0.144 0.000 2.400 189 I HA -0.064 3.844 4.170 -0.437 0.000 0.248 189 I C 0.127 176.242 176.117 -0.004 0.000 1.109 189 I CA 0.996 62.327 61.300 0.051 0.000 1.425 189 I CB -0.477 37.562 38.000 0.065 0.000 1.094 189 I HN 0.376 nan 8.210 nan 0.000 0.425 190 N N 1.524 120.233 118.700 0.015 0.000 2.372 190 N HA 0.290 4.767 4.740 -0.437 0.000 0.285 190 N C -0.686 174.695 175.510 -0.216 0.000 1.008 190 N CA -0.271 52.724 53.050 -0.091 0.000 0.880 190 N CB 3.058 41.498 38.487 -0.078 0.000 1.239 190 N HN -0.211 nan 8.380 nan 0.000 0.484 191 V N 3.579 123.271 119.914 -0.369 0.000 2.488 191 V HA 0.220 4.078 4.120 -0.437 0.000 0.277 191 V C -1.798 173.946 176.094 -0.584 0.000 1.046 191 V CA -1.142 60.758 62.300 -0.667 0.000 0.986 191 V CB 0.671 32.105 31.823 -0.648 0.000 0.989 191 V HN 0.501 nan 8.190 nan 0.000 0.475 192 P HA 0.222 nan 4.420 nan 0.000 0.271 192 P C -2.055 175.032 177.300 -0.355 0.000 1.218 192 P CA -1.391 61.388 63.100 -0.535 0.000 0.780 192 P CB 0.162 31.468 31.700 -0.658 0.000 0.901 193 P HA -0.257 nan 4.420 nan 0.000 0.218 193 P C 0.980 178.208 177.300 -0.121 0.000 1.152 193 P CA 2.076 65.095 63.100 -0.135 0.000 0.857 193 P CB -0.278 31.365 31.700 -0.095 0.000 0.787 194 A N -0.995 121.740 122.820 -0.141 0.000 2.208 194 A HA -0.057 4.000 4.320 -0.437 0.000 0.209 194 A C 1.747 179.277 177.584 -0.090 0.000 1.161 194 A CA 0.939 52.922 52.037 -0.091 0.000 0.782 194 A CB -0.454 18.503 19.000 -0.072 0.000 0.816 194 A HN 0.076 nan 8.150 nan 0.000 0.477 195 E N -0.513 119.585 120.200 -0.170 0.000 2.498 195 E HA 0.019 4.106 4.350 -0.437 0.000 0.203 195 E C 1.004 177.544 176.600 -0.099 0.000 1.013 195 E CA 0.077 56.386 56.400 -0.151 0.000 0.927 195 E CB 0.108 29.606 29.700 -0.337 0.000 1.012 195 E HN 0.724 nan 8.360 nan 0.000 0.482 196 E N 1.531 121.682 120.200 -0.082 0.000 2.153 196 E HA -0.191 3.896 4.350 -0.437 0.000 0.194 196 E C 1.926 178.546 176.600 0.033 0.000 0.988 196 E CA 1.271 57.670 56.400 -0.003 0.000 0.811 196 E CB -0.023 29.672 29.700 -0.007 0.000 0.746 196 E HN 0.215 nan 8.360 nan 0.000 0.466 197 K N 0.079 120.495 120.400 0.027 0.000 2.362 197 K HA -0.056 4.001 4.320 -0.437 0.000 0.200 197 K C 1.098 177.734 176.600 0.060 0.000 1.046 197 K CA 1.088 57.404 56.287 0.049 0.000 0.952 197 K CB 0.154 32.679 32.500 0.043 0.000 0.753 197 K HN -0.022 nan 8.250 nan 0.000 0.466 198 N N -0.105 118.630 118.700 0.057 0.000 2.299 198 N HA -0.049 4.429 4.740 -0.437 0.000 0.187 198 N C -0.769 174.796 175.510 0.092 0.000 1.099 198 N CA 0.073 53.164 53.050 0.070 0.000 0.867 198 N CB 0.178 38.709 38.487 0.073 0.000 0.974 198 N HN 0.180 nan 8.380 nan 0.000 0.477 199 Y N 2.943 123.183 120.300 -0.100 0.000 2.585 199 Y HA 0.433 4.719 4.550 -0.441 0.000 0.354 199 Y C 0.236 176.050 175.900 -0.143 0.000 1.024 199 Y CA -1.859 56.143 58.100 -0.163 0.000 1.321 199 Y CB -0.662 37.639 38.460 -0.265 0.000 1.151 199 Y HN -0.039 nan 8.280 nan 0.000 0.525 200 A N 5.996 128.886 122.820 0.117 0.000 2.586 200 A HA -0.021 4.037 4.320 -0.437 0.000 0.231 200 A C -0.423 177.191 177.584 0.051 0.000 1.055 200 A CA -0.036 52.038 52.037 0.062 0.000 0.756 200 A CB 0.028 18.972 19.000 -0.093 0.000 0.988 200 A HN 0.867 nan 8.150 nan 0.000 0.509 201 W N 0.779 122.104 121.300 0.041 0.000 2.316 201 W HA 0.486 4.882 4.660 -0.440 0.000 0.321 201 W C 0.887 177.172 176.519 -0.391 0.000 1.203 201 W CA 0.503 57.679 57.345 -0.281 0.000 1.214 201 W CB 1.222 30.378 29.460 -0.506 0.000 1.169 201 W HN 0.955 nan 8.180 nan 0.000 0.561 202 G N 1.427 110.092 108.800 -0.225 0.000 2.477 202 G HA2 0.496 4.193 3.960 -0.437 0.000 0.304 202 G HA3 0.496 4.193 3.960 -0.437 0.000 0.304 202 G C -2.135 172.431 174.900 -0.557 0.000 1.175 202 G CA -0.509 44.195 45.100 -0.660 0.000 0.907 202 G HN 0.441 nan 8.290 nan 0.000 0.509 203 Y N -0.029 120.201 120.300 -0.116 0.000 2.349 203 Y HA 0.421 4.706 4.550 -0.441 0.000 0.324 203 Y C 0.460 176.361 175.900 0.002 0.000 1.005 203 Y CA -0.769 57.312 58.100 -0.032 0.000 1.240 203 Y CB 1.720 40.163 38.460 -0.029 0.000 1.117 203 Y HN 0.430 nan 8.280 nan 0.000 0.463 204 R N 2.339 122.897 120.500 0.097 0.000 2.295 204 R HA 0.300 4.378 4.340 -0.437 0.000 0.324 204 R C -0.268 176.079 176.300 0.079 0.000 0.968 204 R CA -0.485 55.666 56.100 0.087 0.000 0.837 204 R CB 0.731 31.072 30.300 0.067 0.000 1.133 204 R HN 0.820 nan 8.270 nan 0.000 0.450 205 E N 2.599 122.844 120.200 0.076 0.000 2.269 205 E HA -0.262 3.826 4.350 -0.437 0.000 0.223 205 E C 0.753 177.389 176.600 0.060 0.000 1.244 205 E CA 1.341 57.775 56.400 0.056 0.000 0.713 205 E CB -1.199 28.525 29.700 0.039 0.000 1.178 205 E HN 1.151 nan 8.360 nan 0.000 0.370 206 G N -0.980 107.876 108.800 0.094 0.000 2.284 206 G HA2 -0.423 3.274 3.960 -0.437 0.000 0.261 206 G HA3 -0.423 3.274 3.960 -0.437 0.000 0.261 206 G C 0.418 175.407 174.900 0.148 0.000 0.997 206 G CA 0.756 45.918 45.100 0.102 0.000 0.621 206 G HN 0.358 nan 8.290 nan 0.000 0.534 207 K N 0.961 121.413 120.400 0.086 0.000 2.144 207 K HA 0.660 4.718 4.320 -0.437 0.000 0.270 207 K C 0.473 177.004 176.600 -0.114 0.000 1.005 207 K CA 0.040 56.326 56.287 -0.001 0.000 0.932 207 K CB 1.382 33.856 32.500 -0.044 0.000 1.021 207 K HN 0.464 nan 8.250 nan 0.000 0.462 208 A N 2.329 124.950 122.820 -0.332 0.000 2.354 208 A HA 0.393 4.450 4.320 -0.437 0.000 0.281 208 A C -0.072 177.291 177.584 -0.369 0.000 1.174 208 A CA -0.510 51.117 52.037 -0.682 0.000 0.828 208 A CB -0.194 18.168 19.000 -1.063 0.000 1.099 208 A HN 0.497 nan 8.150 nan 0.000 0.516 209 V N 0.898 120.738 119.914 -0.124 0.000 3.126 209 V HA 0.765 4.623 4.120 -0.437 0.000 0.314 209 V C -0.460 175.766 176.094 0.220 0.000 1.138 209 V CA -0.877 61.485 62.300 0.104 0.000 1.034 209 V CB 1.434 33.312 31.823 0.091 0.000 1.075 209 V HN 0.944 nan 8.190 nan 0.000 0.442 210 H N -1.074 118.133 119.070 0.228 0.000 2.961 210 H HA 0.581 4.873 4.556 -0.439 0.000 0.371 210 H C -0.964 174.452 175.328 0.145 0.000 1.190 210 H CA -0.918 55.200 56.048 0.118 0.000 1.138 210 H CB 2.294 31.991 29.762 -0.107 0.000 1.816 210 H HN 0.786 nan 8.280 nan 0.000 0.551 211 V N 2.612 122.695 119.914 0.282 0.000 2.584 211 V HA -0.061 3.797 4.120 -0.437 0.000 0.303 211 V C -0.013 176.190 176.094 0.182 0.000 1.035 211 V CA 0.561 62.988 62.300 0.212 0.000 1.172 211 V CB 0.545 32.492 31.823 0.207 0.000 0.896 211 V HN 0.745 nan 8.190 nan 0.000 0.486 212 S N 8.142 123.936 115.700 0.157 0.000 2.549 212 S HA 0.278 4.486 4.470 -0.437 0.000 0.283 212 S C -2.125 172.564 174.600 0.148 0.000 1.320 212 S CA -0.556 57.722 58.200 0.130 0.000 1.058 212 S CB 0.735 63.992 63.200 0.095 0.000 0.882 212 S HN 0.827 nan 8.310 nan 0.000 0.498 213 P HA 0.349 nan 4.420 nan 0.000 0.266 213 P C -0.116 177.240 177.300 0.094 0.000 1.195 213 P CA 0.017 63.164 63.100 0.078 0.000 0.768 213 P CB 0.454 32.179 31.700 0.041 0.000 0.838 214 G N 0.547 109.403 108.800 0.093 0.000 2.704 214 G HA2 0.571 4.268 3.960 -0.437 0.000 0.293 214 G HA3 0.571 4.268 3.960 -0.437 0.000 0.293 214 G C -1.299 173.611 174.900 0.017 0.000 1.421 214 G CA -0.553 44.603 45.100 0.094 0.000 0.870 214 G HN 0.542 nan 8.290 nan 0.000 0.492 215 A N 0.294 123.112 122.820 -0.004 0.000 2.531 215 A HA 0.514 4.572 4.320 -0.437 0.000 0.236 215 A C 1.430 178.973 177.584 -0.067 0.000 1.062 215 A CA 0.561 52.576 52.037 -0.038 0.000 0.760 215 A CB -0.345 18.635 19.000 -0.033 0.000 0.995 215 A HN 1.741 nan 8.150 nan 0.000 0.501 216 L N 0.142 121.291 121.223 -0.122 0.000 4.179 216 L HA -0.326 3.752 4.340 -0.437 0.000 0.418 216 L C 1.360 178.025 176.870 -0.341 0.000 1.168 216 L CA 0.736 55.456 54.840 -0.200 0.000 0.972 216 L CB -1.695 40.306 42.059 -0.096 0.000 2.005 216 L HN 1.034 nan 8.230 nan 0.000 0.935 217 D N 0.285 120.446 120.400 -0.398 0.000 2.144 217 D HA -0.162 4.215 4.640 -0.437 0.000 0.199 217 D C 1.925 177.823 176.300 -0.671 0.000 0.984 217 D CA 1.535 55.040 54.000 -0.825 0.000 0.834 217 D CB -0.063 40.402 40.800 -0.558 0.000 0.955 217 D HN 0.465 nan 8.370 nan 0.000 0.465 218 A N 0.706 123.285 122.820 -0.401 0.000 1.908 218 A HA -0.204 3.854 4.320 -0.437 0.000 0.218 218 A C 2.135 179.510 177.584 -0.347 0.000 1.181 218 A CA 1.872 53.747 52.037 -0.270 0.000 0.627 218 A CB -0.701 18.227 19.000 -0.120 0.000 0.818 218 A HN 0.216 nan 8.150 nan 0.000 0.445 219 E N -0.642 119.163 120.200 -0.657 0.000 2.208 219 E HA 0.132 4.220 4.350 -0.437 0.000 0.193 219 E C 1.865 178.319 176.600 -0.243 0.000 0.988 219 E CA 1.151 57.105 56.400 -0.744 0.000 0.828 219 E CB -0.136 29.066 29.700 -0.830 0.000 0.763 219 E HN 0.609 nan 8.360 nan 0.000 0.478 220 A N -0.677 122.008 122.820 -0.225 0.000 2.070 220 A HA 0.127 4.185 4.320 -0.437 0.000 0.202 220 A C 0.883 178.558 177.584 0.153 0.000 1.277 220 A CA 0.491 52.538 52.037 0.016 0.000 0.872 220 A CB 0.114 19.192 19.000 0.129 0.000 0.933 220 A HN 0.377 nan 8.150 nan 0.000 0.475 221 Y N -4.198 116.129 120.300 0.045 0.000 3.024 221 Y HA 0.456 4.743 4.550 -0.438 0.000 0.283 221 Y C 0.806 176.725 175.900 0.032 0.000 1.040 221 Y CA -0.353 57.783 58.100 0.059 0.000 1.283 221 Y CB -0.349 38.156 38.460 0.074 0.000 1.367 221 Y HN 0.028 nan 8.280 nan 0.000 0.589 222 G N 1.071 109.802 108.800 -0.115 0.000 3.605 222 G HA2 0.437 4.135 3.960 -0.437 0.000 0.277 222 G HA3 0.437 4.135 3.960 -0.437 0.000 0.277 222 G C -0.461 174.407 174.900 -0.053 0.000 1.093 222 G CA -0.058 44.996 45.100 -0.076 0.000 0.821 222 G HN 0.095 nan 8.290 nan 0.000 0.532 223 V N 0.431 120.324 119.914 -0.036 0.000 2.607 223 V HA 0.435 4.293 4.120 -0.437 0.000 0.289 223 V C -0.245 175.769 176.094 -0.133 0.000 1.053 223 V CA -0.441 61.795 62.300 -0.107 0.000 0.996 223 V CB 1.523 33.234 31.823 -0.188 0.000 0.995 223 V HN 0.161 nan 8.190 nan 0.000 0.476 224 K N 2.218 122.502 120.400 -0.193 0.000 2.324 224 K HA 0.796 4.854 4.320 -0.437 0.000 0.253 224 K C -0.586 175.909 176.600 -0.174 0.000 0.932 224 K CA -0.190 55.975 56.287 -0.204 0.000 0.799 224 K CB 2.019 34.292 32.500 -0.378 0.000 1.154 224 K HN 0.686 nan 8.250 nan 0.000 0.425 225 S N -0.001 115.660 115.700 -0.066 0.000 2.625 225 S HA 0.624 4.831 4.470 -0.437 0.000 0.271 225 S C -1.321 173.346 174.600 0.111 0.000 1.161 225 S CA -0.758 57.408 58.200 -0.057 0.000 0.820 225 S CB 1.080 64.223 63.200 -0.096 0.000 1.137 225 S HN 0.684 nan 8.310 nan 0.000 0.470 226 T N 0.232 114.836 114.554 0.084 0.000 2.943 226 T HA 0.517 4.605 4.350 -0.437 0.000 0.284 226 T C 1.310 176.089 174.700 0.132 0.000 1.015 226 T CA -0.588 61.600 62.100 0.146 0.000 1.042 226 T CB 0.902 69.793 68.868 0.038 0.000 1.055 226 T HN 0.422 nan 8.240 nan 0.000 0.500 227 I N 1.016 121.674 120.570 0.148 0.000 2.248 227 I HA -0.137 3.771 4.170 -0.437 0.000 0.248 227 I C 2.370 178.555 176.117 0.113 0.000 1.107 227 I CA 1.667 63.049 61.300 0.138 0.000 1.373 227 I CB -0.475 37.620 38.000 0.157 0.000 1.055 227 I HN 0.842 nan 8.210 nan 0.000 0.418 228 E N -0.093 120.055 120.200 -0.087 0.000 2.051 228 E HA -0.244 3.844 4.350 -0.437 0.000 0.192 228 E C 1.778 178.424 176.600 0.078 0.000 0.991 228 E CA 1.574 57.918 56.400 -0.093 0.000 0.799 228 E CB -0.227 29.308 29.700 -0.274 0.000 0.748 228 E HN 0.513 nan 8.360 nan 0.000 0.449 229 D N 0.030 120.455 120.400 0.042 0.000 2.144 229 D HA -0.125 4.253 4.640 -0.437 0.000 0.199 229 D C 1.803 178.207 176.300 0.174 0.000 0.984 229 D CA 0.944 54.982 54.000 0.063 0.000 0.834 229 D CB 0.017 40.790 40.800 -0.045 0.000 0.955 229 D HN 0.075 nan 8.370 nan 0.000 0.465 230 M N 0.133 119.852 119.600 0.199 0.000 2.200 230 M HA 0.053 4.271 4.480 -0.437 0.000 0.265 230 M C 2.232 178.704 176.300 0.287 0.000 1.066 230 M CA 0.640 56.120 55.300 0.299 0.000 1.127 230 M CB -1.033 31.725 32.600 0.264 0.000 1.379 230 M HN -0.010 nan 8.290 nan 0.000 0.420 231 A N 0.075 123.042 122.820 0.244 0.000 1.902 231 A HA -0.196 3.861 4.320 -0.437 0.000 0.217 231 A C 2.393 180.049 177.584 0.120 0.000 1.181 231 A CA 1.898 54.045 52.037 0.184 0.000 0.623 231 A CB -0.706 18.449 19.000 0.260 0.000 0.818 231 A HN 0.454 nan 8.150 nan 0.000 0.443 232 R N -1.399 119.196 120.500 0.158 0.000 2.096 232 R HA -0.164 3.914 4.340 -0.437 0.000 0.235 232 R C 2.149 178.553 176.300 0.174 0.000 1.127 232 R CA 1.486 57.661 56.100 0.125 0.000 0.968 232 R CB -0.377 30.001 30.300 0.129 0.000 0.861 232 R HN 0.836 nan 8.270 nan 0.000 0.440 233 W N 0.473 121.796 121.300 0.039 0.000 2.363 233 W HA -0.195 4.197 4.660 -0.447 0.000 0.296 233 W C 1.284 177.764 176.519 -0.065 0.000 1.212 233 W CA 1.205 58.567 57.345 0.029 0.000 1.260 233 W CB 0.088 29.596 29.460 0.080 0.000 1.131 233 W HN -0.015 nan 8.180 nan 0.000 0.530 234 V N 1.151 120.994 119.914 -0.118 0.000 2.379 234 V HA -0.313 3.545 4.120 -0.437 0.000 0.245 234 V C 2.348 178.119 176.094 -0.538 0.000 1.044 234 V CA 2.108 64.144 62.300 -0.441 0.000 1.036 234 V CB -1.089 30.592 31.823 -0.238 0.000 0.664 234 V HN 0.188 nan 8.190 nan 0.000 0.453 235 Q N 0.366 119.991 119.800 -0.292 0.000 2.077 235 Q HA -0.223 3.855 4.340 -0.437 0.000 0.206 235 Q C 2.452 178.262 176.000 -0.315 0.000 0.989 235 Q CA 2.212 57.854 55.803 -0.269 0.000 0.853 235 Q CB -0.375 28.276 28.738 -0.145 0.000 0.907 235 Q HN 0.640 nan 8.270 nan 0.000 0.418 236 S N 0.869 116.407 115.700 -0.271 0.000 2.400 236 S HA -0.110 4.098 4.470 -0.437 0.000 0.232 236 S C 1.462 175.802 174.600 -0.434 0.000 1.025 236 S CA 1.070 59.112 58.200 -0.262 0.000 0.993 236 S CB -0.195 62.931 63.200 -0.122 0.000 0.808 236 S HN 0.368 nan 8.310 nan 0.000 0.478 237 N N 0.860 119.128 118.700 -0.719 0.000 2.395 237 N HA 0.186 4.664 4.740 -0.437 0.000 0.175 237 N C 1.569 176.584 175.510 -0.824 0.000 1.029 237 N CA 0.354 52.900 53.050 -0.840 0.000 0.897 237 N CB -0.055 37.720 38.487 -1.187 0.000 0.991 237 N HN 0.325 nan 8.380 nan 0.000 0.441 238 L N 0.551 121.244 121.223 -0.883 0.000 2.072 238 L HA -0.018 4.060 4.340 -0.437 0.000 0.205 238 L C 0.947 177.615 176.870 -0.335 0.000 1.079 238 L CA 1.112 55.588 54.840 -0.606 0.000 0.752 238 L CB 0.119 41.863 42.059 -0.526 0.000 0.906 238 L HN -0.080 nan 8.230 nan 0.000 0.436 239 K N -0.647 119.574 120.400 -0.297 0.000 2.842 239 K HA 0.192 4.249 4.320 -0.437 0.000 0.176 239 K C -1.834 174.668 176.600 -0.163 0.000 1.080 239 K CA -1.282 54.889 56.287 -0.193 0.000 0.954 239 K CB 1.212 33.615 32.500 -0.160 0.000 1.203 239 K HN -0.105 nan 8.250 nan 0.000 0.611 240 P HA -0.162 nan 4.420 nan 0.000 0.220 240 P C 1.097 178.352 177.300 -0.075 0.000 1.148 240 P CA 0.905 63.936 63.100 -0.115 0.000 0.803 240 P CB 0.262 31.904 31.700 -0.097 0.000 0.782 241 L N -0.262 120.918 121.223 -0.071 0.000 2.353 241 L HA -0.133 3.944 4.340 -0.437 0.000 0.220 241 L C 1.655 178.497 176.870 -0.047 0.000 1.133 241 L CA 1.209 56.019 54.840 -0.051 0.000 0.798 241 L CB -0.965 41.065 42.059 -0.049 0.000 0.922 241 L HN -0.076 nan 8.230 nan 0.000 0.445 242 D N 0.076 120.442 120.400 -0.057 0.000 2.363 242 D HA 0.094 4.472 4.640 -0.437 0.000 0.220 242 D C 0.601 176.881 176.300 -0.034 0.000 0.994 242 D CA 0.652 54.624 54.000 -0.047 0.000 0.890 242 D CB 0.051 40.817 40.800 -0.057 0.000 0.906 242 D HN 0.251 nan 8.370 nan 0.000 0.530 243 I N 0.925 121.477 120.570 -0.031 0.000 2.325 243 I HA 0.094 4.002 4.170 -0.437 0.000 0.291 243 I C 1.137 177.249 176.117 -0.008 0.000 1.019 243 I CA -0.262 61.029 61.300 -0.014 0.000 1.302 243 I CB 1.241 39.237 38.000 -0.007 0.000 1.401 243 I HN -0.186 nan 8.210 nan 0.000 0.485 244 N N 3.606 122.303 118.700 -0.004 0.000 2.188 244 N HA -0.108 4.370 4.740 -0.437 0.000 0.184 244 N C -0.208 175.301 175.510 -0.001 0.000 1.018 244 N CA 0.612 53.660 53.050 -0.004 0.000 0.858 244 N CB 0.020 38.504 38.487 -0.004 0.000 0.989 244 N HN 0.540 nan 8.380 nan 0.000 0.426 245 E N 0.973 121.176 120.200 0.004 0.000 2.166 245 E HA 0.029 4.117 4.350 -0.437 0.000 0.279 245 E C 0.528 177.133 176.600 0.008 0.000 1.095 245 E CA 0.006 56.410 56.400 0.006 0.000 0.888 245 E CB 1.194 30.901 29.700 0.010 0.000 1.041 245 E HN 0.063 nan 8.360 nan 0.000 0.414 246 K N 1.828 122.231 120.400 0.005 0.000 2.057 246 K HA -0.134 3.924 4.320 -0.437 0.000 0.206 246 K C 1.767 178.375 176.600 0.013 0.000 1.050 246 K CA 1.843 58.133 56.287 0.006 0.000 0.935 246 K CB -0.194 32.308 32.500 0.004 0.000 0.715 246 K HN 0.657 nan 8.250 nan 0.000 0.439 247 T N -0.900 113.662 114.554 0.014 0.000 2.821 247 T HA -0.122 3.966 4.350 -0.437 0.000 0.267 247 T C 1.738 176.457 174.700 0.032 0.000 1.046 247 T CA 1.063 63.175 62.100 0.020 0.000 1.139 247 T CB -0.317 68.558 68.868 0.012 0.000 0.871 247 T HN 0.134 nan 8.240 nan 0.000 0.454 248 L N 1.024 122.266 121.223 0.032 0.000 2.156 248 L HA 0.095 4.172 4.340 -0.437 0.000 0.208 248 L C 2.770 179.671 176.870 0.051 0.000 1.095 248 L CA 1.587 56.459 54.840 0.053 0.000 0.770 248 L CB -0.928 41.164 42.059 0.055 0.000 0.914 248 L HN 0.348 nan 8.230 nan 0.000 0.439 249 Q N -0.722 119.096 119.800 0.028 0.000 2.020 249 Q HA -0.265 3.813 4.340 -0.437 0.000 0.202 249 Q C 2.096 178.108 176.000 0.020 0.000 0.982 249 Q CA 2.187 57.998 55.803 0.013 0.000 0.838 249 Q CB -0.116 28.622 28.738 0.001 0.000 0.899 249 Q HN 0.671 nan 8.270 nan 0.000 0.423 250 Q N -0.615 119.202 119.800 0.029 0.000 2.167 250 Q HA -0.089 3.989 4.340 -0.437 0.000 0.202 250 Q C 2.024 178.064 176.000 0.066 0.000 0.970 250 Q CA 1.114 56.940 55.803 0.039 0.000 0.855 250 Q CB -0.256 28.506 28.738 0.039 0.000 0.911 250 Q HN 0.534 nan 8.270 nan 0.000 0.438 251 G N 1.436 110.281 108.800 0.076 0.000 2.459 251 G HA2 -0.239 3.459 3.960 -0.437 0.000 0.217 251 G HA3 -0.239 3.459 3.960 -0.437 0.000 0.217 251 G C 1.434 176.416 174.900 0.136 0.000 1.183 251 G CA 0.740 45.906 45.100 0.110 0.000 0.776 251 G HN 0.214 nan 8.290 nan 0.000 0.552 252 I N 0.599 121.234 120.570 0.108 0.000 2.127 252 I HA -0.286 3.622 4.170 -0.437 0.000 0.241 252 I C 3.069 179.232 176.117 0.076 0.000 1.075 252 I CA 1.662 63.014 61.300 0.087 0.000 1.334 252 I CB -0.627 37.368 38.000 -0.008 0.000 1.040 252 I HN 0.319 nan 8.210 nan 0.000 0.405 253 Q N 0.676 120.503 119.800 0.044 0.000 2.077 253 Q HA -0.204 3.873 4.340 -0.437 0.000 0.206 253 Q C 2.354 178.406 176.000 0.085 0.000 0.989 253 Q CA 1.456 57.281 55.803 0.037 0.000 0.853 253 Q CB -0.258 28.489 28.738 0.016 0.000 0.907 253 Q HN 0.544 nan 8.270 nan 0.000 0.418 254 L N 0.155 121.454 121.223 0.127 0.000 2.141 254 L HA -0.121 3.957 4.340 -0.437 0.000 0.209 254 L C 2.475 179.527 176.870 0.304 0.000 1.094 254 L CA 0.669 55.627 54.840 0.197 0.000 0.763 254 L CB -0.632 41.557 42.059 0.217 0.000 0.908 254 L HN 0.226 nan 8.230 nan 0.000 0.437 255 A N -0.468 122.522 122.820 0.282 0.000 2.019 255 A HA -0.215 3.843 4.320 -0.437 0.000 0.219 255 A C 2.094 179.912 177.584 0.389 0.000 1.164 255 A CA 1.352 53.606 52.037 0.363 0.000 0.644 255 A CB -0.300 18.953 19.000 0.423 0.000 0.805 255 A HN 0.491 nan 8.150 nan 0.000 0.449 256 Q N -0.074 119.874 119.800 0.246 0.000 2.319 256 Q HA 0.182 4.260 4.340 -0.437 0.000 0.202 256 Q C 0.086 176.151 176.000 0.108 0.000 0.896 256 Q CA -0.316 55.577 55.803 0.151 0.000 0.942 256 Q CB 0.342 29.087 28.738 0.012 0.000 1.083 256 Q HN 0.533 nan 8.270 nan 0.000 0.510 257 S N 0.660 116.430 115.700 0.116 0.000 2.589 257 S HA 0.234 4.441 4.470 -0.437 0.000 0.265 257 S C 0.082 174.645 174.600 -0.063 0.000 1.342 257 S CA -0.119 58.031 58.200 -0.083 0.000 1.005 257 S CB 0.570 63.580 63.200 -0.316 0.000 0.909 257 S HN 0.217 nan 8.310 nan 0.000 0.555 258 R N 0.757 121.150 120.500 -0.178 0.000 2.246 258 R HA 0.291 4.369 4.340 -0.437 0.000 0.332 258 R C -0.569 175.707 176.300 -0.040 0.000 0.974 258 R CA -0.157 55.955 56.100 0.020 0.000 0.837 258 R CB 0.607 30.878 30.300 -0.049 0.000 1.145 258 R HN 0.688 nan 8.270 nan 0.000 0.467 259 Y N 0.541 120.985 120.300 0.239 0.000 2.481 259 Y HA 0.184 4.471 4.550 -0.439 0.000 0.258 259 Y C 0.313 176.442 175.900 0.381 0.000 1.103 259 Y CA -0.137 58.113 58.100 0.250 0.000 1.287 259 Y CB 0.931 39.517 38.460 0.210 0.000 1.108 259 Y HN 0.469 nan 8.280 nan 0.000 0.529 260 W N 1.437 122.932 121.300 0.324 0.000 3.573 260 W HA 0.328 4.724 4.660 -0.440 0.000 0.306 260 W C -1.936 174.724 176.519 0.234 0.000 1.227 260 W CA -0.961 56.537 57.345 0.255 0.000 1.212 260 W CB 1.537 31.139 29.460 0.237 0.000 1.331 260 W HN -0.187 nan 8.180 nan 0.000 0.524 261 Q N 3.403 123.133 119.800 -0.118 0.000 2.316 261 Q HA 0.552 4.630 4.340 -0.437 0.000 0.264 261 Q C -1.301 174.632 176.000 -0.112 0.000 0.987 261 Q CA -0.045 55.688 55.803 -0.117 0.000 0.852 261 Q CB 2.215 30.858 28.738 -0.157 0.000 1.287 261 Q HN 0.380 nan 8.270 nan 0.000 0.448 262 T N 2.493 117.066 114.554 0.032 0.000 3.011 262 T HA 0.591 4.679 4.350 -0.437 0.000 0.303 262 T C 0.433 175.130 174.700 -0.005 0.000 0.997 262 T CA 0.617 62.779 62.100 0.104 0.000 1.007 262 T CB 0.822 69.879 68.868 0.316 0.000 1.017 262 T HN 1.071 nan 8.240 nan 0.000 0.443 263 G N 4.832 113.613 108.800 -0.033 0.000 2.622 263 G HA2 -0.274 3.423 3.960 -0.437 0.000 0.307 263 G HA3 -0.274 3.423 3.960 -0.437 0.000 0.307 263 G C 0.423 175.250 174.900 -0.122 0.000 1.226 263 G CA 0.696 45.763 45.100 -0.055 0.000 0.997 263 G HN 0.723 nan 8.290 nan 0.000 0.551 264 D N 1.221 121.556 120.400 -0.108 0.000 2.339 264 D HA 0.221 4.599 4.640 -0.437 0.000 0.217 264 D C 1.320 177.480 176.300 -0.233 0.000 1.050 264 D CA 0.932 54.847 54.000 -0.142 0.000 0.856 264 D CB 0.069 40.837 40.800 -0.053 0.000 0.922 264 D HN 0.572 nan 8.370 nan 0.000 0.518 265 M N -0.553 118.919 119.600 -0.213 0.000 2.363 265 M HA 0.460 4.677 4.480 -0.437 0.000 0.343 265 M C -1.436 174.708 176.300 -0.259 0.000 1.165 265 M CA -0.491 54.744 55.300 -0.108 0.000 1.046 265 M CB 1.345 34.004 32.600 0.097 0.000 1.648 265 M HN -0.286 nan 8.290 nan 0.000 0.452 266 Y N 1.108 121.543 120.300 0.224 0.000 2.352 266 Y HA 0.544 4.830 4.550 -0.439 0.000 0.339 266 Y C -0.376 175.705 175.900 0.301 0.000 0.992 266 Y CA -0.534 57.712 58.100 0.243 0.000 1.100 266 Y CB 1.643 40.211 38.460 0.181 0.000 1.192 266 Y HN 0.676 nan 8.280 nan 0.000 0.458 267 Q N 2.059 122.157 119.800 0.496 0.000 2.279 267 Q HA 0.539 4.617 4.340 -0.437 0.000 0.256 267 Q C 0.047 176.331 176.000 0.474 0.000 0.937 267 Q CA -0.122 55.952 55.803 0.450 0.000 0.933 267 Q CB 1.111 30.109 28.738 0.435 0.000 1.189 267 Q HN 0.905 nan 8.270 nan 0.000 0.417 268 G N 2.687 111.738 108.800 0.417 0.000 2.857 268 G HA2 0.500 4.198 3.960 -0.437 0.000 0.217 268 G HA3 0.500 4.198 3.960 -0.437 0.000 0.217 268 G C -0.974 174.067 174.900 0.235 0.000 1.357 268 G CA -0.862 44.507 45.100 0.449 0.000 1.033 268 G HN 0.592 nan 8.290 nan 0.000 0.571 269 L N 1.195 122.539 121.223 0.201 0.000 2.282 269 L HA 0.459 4.537 4.340 -0.437 0.000 0.287 269 L C 1.398 178.326 176.870 0.096 0.000 1.075 269 L CA 0.468 55.316 54.840 0.013 0.000 0.839 269 L CB 0.395 42.461 42.059 0.013 0.000 1.219 269 L HN 1.040 nan 8.230 nan 0.000 0.434 270 G N 1.892 110.718 108.800 0.045 0.000 4.039 270 G HA2 -0.305 3.393 3.960 -0.437 0.000 0.220 270 G HA3 -0.305 3.393 3.960 -0.437 0.000 0.220 270 G C 0.018 174.947 174.900 0.048 0.000 1.391 270 G CA -0.212 44.895 45.100 0.012 0.000 0.920 270 G HN 0.516 nan 8.290 nan 0.000 0.599 271 W N 2.523 123.918 121.300 0.159 0.000 2.181 271 W HA 0.556 4.943 4.660 -0.455 0.000 0.335 271 W C 0.830 177.449 176.519 0.166 0.000 1.310 271 W CA -0.184 57.239 57.345 0.130 0.000 1.226 271 W CB 0.401 29.924 29.460 0.105 0.000 1.155 271 W HN 0.344 nan 8.180 nan 0.000 0.565 272 E N 1.882 122.365 120.200 0.471 0.000 2.244 272 E HA 0.640 4.728 4.350 -0.437 0.000 0.266 272 E C -0.793 176.087 176.600 0.466 0.000 0.914 272 E CA -1.133 55.526 56.400 0.431 0.000 0.794 272 E CB 1.744 31.665 29.700 0.368 0.000 1.210 272 E HN 0.219 nan 8.360 nan 0.000 0.414 273 M N 1.695 121.548 119.600 0.421 0.000 2.484 273 M HA 0.450 4.668 4.480 -0.437 0.000 0.289 273 M C -1.681 174.873 176.300 0.423 0.000 1.206 273 M CA -0.374 55.138 55.300 0.353 0.000 0.892 273 M CB 1.848 34.600 32.600 0.253 0.000 1.712 273 M HN 0.269 nan 8.290 nan 0.000 0.462 274 L N 0.827 122.270 121.223 0.366 0.000 2.401 274 L HA 0.514 4.592 4.340 -0.437 0.000 0.266 274 L C -0.724 176.353 176.870 0.345 0.000 0.991 274 L CA -0.668 54.388 54.840 0.360 0.000 0.818 274 L CB 1.885 44.074 42.059 0.215 0.000 1.321 274 L HN 0.556 nan 8.230 nan 0.000 0.413 275 D N 1.562 122.162 120.400 0.333 0.000 2.493 275 D HA -0.088 4.290 4.640 -0.437 0.000 0.240 275 D C -0.899 175.573 176.300 0.287 0.000 1.142 275 D CA 0.500 54.648 54.000 0.246 0.000 0.872 275 D CB 0.996 41.908 40.800 0.188 0.000 1.173 275 D HN 0.376 nan 8.370 nan 0.000 0.467 276 W N 5.127 126.492 121.300 0.108 0.000 2.469 276 W HA 0.290 4.681 4.660 -0.448 0.000 0.320 276 W C -2.378 174.193 176.519 0.087 0.000 1.086 276 W CA -1.854 55.565 57.345 0.124 0.000 1.211 276 W CB 1.368 30.920 29.460 0.154 0.000 1.298 276 W HN 0.234 nan 8.180 nan 0.000 0.525 277 P HA 0.320 nan 4.420 nan 0.000 0.277 277 P C -0.997 176.061 177.300 -0.403 0.000 1.240 277 P CA -0.029 62.413 63.100 -1.097 0.000 0.798 277 P CB 1.904 32.998 31.700 -1.009 0.000 0.979 278 V N -0.466 119.263 119.914 -0.308 0.000 3.078 278 V HA 0.527 4.385 4.120 -0.437 0.000 0.311 278 V C -0.357 175.604 176.094 -0.222 0.000 1.138 278 V CA -1.040 61.157 62.300 -0.172 0.000 1.007 278 V CB 1.832 33.600 31.823 -0.091 0.000 1.045 278 V HN 0.369 nan 8.190 nan 0.000 0.432 279 N N 2.369 120.851 118.700 -0.363 0.000 2.489 279 N HA 0.556 5.034 4.740 -0.437 0.000 0.284 279 N C -1.869 173.180 175.510 -0.768 0.000 1.158 279 N CA -1.803 50.821 53.050 -0.710 0.000 0.965 279 N CB 1.236 39.390 38.487 -0.556 0.000 1.195 279 N HN 0.413 nan 8.380 nan 0.000 0.506 280 P HA -0.173 nan 4.420 nan 0.000 0.217 280 P C 0.029 177.096 177.300 -0.388 0.000 1.151 280 P CA 1.452 64.149 63.100 -0.672 0.000 0.849 280 P CB 0.264 31.614 31.700 -0.584 0.000 0.787 281 D N -0.441 119.749 120.400 -0.349 0.000 2.149 281 D HA -0.123 4.254 4.640 -0.437 0.000 0.198 281 D C 2.023 178.218 176.300 -0.176 0.000 0.990 281 D CA 1.735 55.603 54.000 -0.220 0.000 0.839 281 D CB -0.565 40.117 40.800 -0.197 0.000 0.948 281 D HN 0.249 nan 8.370 nan 0.000 0.460 282 S N -0.353 115.225 115.700 -0.203 0.000 2.446 282 S HA 0.038 4.246 4.470 -0.437 0.000 0.225 282 S C 2.098 176.624 174.600 -0.124 0.000 1.016 282 S CA 0.131 58.245 58.200 -0.144 0.000 0.943 282 S CB -0.126 62.993 63.200 -0.135 0.000 0.786 282 S HN 0.230 nan 8.310 nan 0.000 0.508 283 I N 1.635 122.091 120.570 -0.190 0.000 2.252 283 I HA -0.049 3.859 4.170 -0.437 0.000 0.245 283 I C 1.222 177.330 176.117 -0.013 0.000 1.102 283 I CA 0.863 62.073 61.300 -0.149 0.000 1.385 283 I CB -0.335 37.466 38.000 -0.332 0.000 1.064 283 I HN 0.218 nan 8.210 nan 0.000 0.414 298 E N 3.022 123.179 120.200 -0.071 0.000 2.317 298 E HA 0.586 4.674 4.350 -0.437 0.000 0.270 298 E C -1.008 175.442 176.600 -0.249 0.000 0.899 298 E CA -0.604 55.757 56.400 -0.064 0.000 0.814 298 E CB 1.258 31.023 29.700 0.107 0.000 1.296 298 E HN 0.452 nan 8.360 nan 0.000 0.404 299 K N 2.160 122.135 120.400 -0.709 0.000 2.607 299 K HA 0.684 4.742 4.320 -0.437 0.000 0.287 299 K C -1.486 174.199 176.600 -1.525 0.000 0.996 299 K CA -0.413 55.308 56.287 -0.943 0.000 0.876 299 K CB 0.958 33.214 32.500 -0.408 0.000 1.496 299 K HN 0.391 nan 8.250 nan 0.000 0.415 300 A N 1.478 123.673 122.820 -1.041 0.000 2.332 300 A HA 0.625 4.682 4.320 -0.437 0.000 0.258 300 A C -0.143 177.352 177.584 -0.149 0.000 1.087 300 A CA -0.649 51.156 52.037 -0.386 0.000 0.802 300 A CB -0.100 18.962 19.000 0.103 0.000 1.042 300 A HN 0.559 nan 8.150 nan 0.000 0.489 301 I N 1.151 121.744 120.570 0.038 0.000 2.405 301 I HA 0.304 4.212 4.170 -0.437 0.000 0.280 301 I C 0.123 176.276 176.117 0.060 0.000 1.027 301 I CA 0.109 61.430 61.300 0.036 0.000 1.161 301 I CB 1.725 39.757 38.000 0.055 0.000 1.300 301 I HN 0.578 nan 8.210 nan 0.000 0.463 302 T N 6.676 121.256 114.554 0.043 0.000 2.824 302 T HA 0.602 4.690 4.350 -0.437 0.000 0.282 302 T C -2.128 172.586 174.700 0.023 0.000 0.993 302 T CA -1.275 60.856 62.100 0.051 0.000 0.967 302 T CB 1.080 69.996 68.868 0.080 0.000 0.960 302 T HN 0.398 nan 8.240 nan 0.000 0.441 303 P HA 0.424 nan 4.420 nan 0.000 0.274 303 P C -2.815 174.466 177.300 -0.032 0.000 1.246 303 P CA -1.510 61.598 63.100 0.014 0.000 0.795 303 P CB -0.326 31.380 31.700 0.010 0.000 1.006 304 P HA -0.012 nan 4.420 nan 0.000 0.265 304 P C -0.243 176.936 177.300 -0.201 0.000 1.193 304 P CA 0.288 63.240 63.100 -0.247 0.000 0.765 304 P CB -0.115 31.180 31.700 -0.675 0.000 0.823 305 T N 5.725 120.172 114.554 -0.178 0.000 2.817 305 T HA 0.154 4.242 4.350 -0.437 0.000 0.295 305 T C -1.987 172.617 174.700 -0.160 0.000 0.958 305 T CA -0.612 61.400 62.100 -0.147 0.000 1.157 305 T CB -0.690 68.084 68.868 -0.156 0.000 0.898 305 T HN 0.345 nan 8.240 nan 0.000 0.536 306 P HA 0.122 nan 4.420 nan 0.000 0.269 306 P C -0.470 176.779 177.300 -0.085 0.000 1.211 306 P CA -0.315 62.732 63.100 -0.088 0.000 0.781 306 P CB 0.337 32.002 31.700 -0.059 0.000 0.877 307 A N 2.447 125.230 122.820 -0.061 0.000 2.548 307 A HA 0.155 4.213 4.320 -0.437 0.000 0.247 307 A C 0.012 177.559 177.584 -0.062 0.000 1.067 307 A CA 0.067 52.071 52.037 -0.055 0.000 0.757 307 A CB -0.541 18.438 19.000 -0.034 0.000 0.996 307 A HN 0.365 nan 8.150 nan 0.000 0.504 308 V N 5.670 125.540 119.914 -0.073 0.000 2.368 308 V HA 0.143 4.001 4.120 -0.437 0.000 0.266 308 V C 1.465 177.533 176.094 -0.043 0.000 1.045 308 V CA -0.231 62.031 62.300 -0.063 0.000 0.899 308 V CB 0.710 32.481 31.823 -0.087 0.000 1.006 308 V HN 1.059 nan 8.190 nan 0.000 0.470 309 R N 3.412 123.893 120.500 -0.032 0.000 2.152 309 R HA -0.007 4.070 4.340 -0.437 0.000 0.232 309 R C 1.297 177.591 176.300 -0.010 0.000 1.117 309 R CA 1.175 57.257 56.100 -0.031 0.000 0.981 309 R CB 0.042 30.323 30.300 -0.031 0.000 0.870 309 R HN 0.750 nan 8.270 nan 0.000 0.451 310 A N 1.262 124.102 122.820 0.035 0.000 3.091 310 A HA 0.271 4.329 4.320 -0.437 0.000 0.264 310 A C -0.566 177.126 177.584 0.179 0.000 1.673 310 A CA 0.001 52.112 52.037 0.124 0.000 1.362 310 A CB 0.168 19.263 19.000 0.158 0.000 1.137 310 A HN 0.014 nan 8.150 nan 0.000 0.617 311 S N 0.400 116.159 115.700 0.099 0.000 2.570 311 S HA 0.497 4.705 4.470 -0.437 0.000 0.286 311 S C -0.906 173.753 174.600 0.099 0.000 1.099 311 S CA -0.573 57.700 58.200 0.121 0.000 0.913 311 S CB 1.154 64.347 63.200 -0.011 0.000 1.085 311 S HN 0.687 nan 8.310 nan 0.000 0.480 312 W N 4.208 125.520 121.300 0.021 0.000 2.357 312 W HA 0.491 4.853 4.660 -0.498 0.000 0.317 312 W C -1.673 174.705 176.519 -0.235 0.000 1.101 312 W CA -0.480 56.795 57.345 -0.117 0.000 1.380 312 W CB 0.371 29.874 29.460 0.071 0.000 1.266 312 W HN 0.309 nan 8.180 nan 0.000 0.419 313 V N 7.770 127.260 119.914 -0.708 0.000 2.383 313 V HA 0.317 4.175 4.120 -0.437 0.000 0.275 313 V C 0.108 175.718 176.094 -0.806 0.000 1.036 313 V CA -0.155 61.665 62.300 -0.801 0.000 0.889 313 V CB 0.881 31.766 31.823 -1.564 0.000 0.985 313 V HN 0.647 nan 8.190 nan 0.000 0.459 314 H N 2.789 121.683 119.070 -0.293 0.000 2.990 314 H HA 0.911 5.185 4.556 -0.470 0.000 0.336 314 H C -1.182 174.289 175.328 0.239 0.000 1.306 314 H CA -1.309 54.663 56.048 -0.126 0.000 1.118 314 H CB 2.247 31.947 29.762 -0.104 0.000 1.856 314 H HN 0.428 nan 8.280 nan 0.000 0.538 315 K N 1.035 121.397 120.400 -0.062 0.000 2.557 315 K HA 0.288 4.346 4.320 -0.437 0.000 0.257 315 K C -1.345 175.210 176.600 -0.075 0.000 0.933 315 K CA -0.160 56.045 56.287 -0.137 0.000 0.820 315 K CB 2.235 34.689 32.500 -0.078 0.000 1.330 315 K HN 0.917 nan 8.250 nan 0.000 0.432 316 T N -0.303 114.272 114.554 0.035 0.000 2.934 316 T HA 0.865 4.952 4.350 -0.437 0.000 0.283 316 T C 0.247 175.001 174.700 0.089 0.000 1.005 316 T CA -0.596 61.628 62.100 0.207 0.000 1.041 316 T CB 1.633 70.577 68.868 0.127 0.000 1.042 316 T HN 0.624 nan 8.240 nan 0.000 0.505 317 G N -0.676 108.196 108.800 0.121 0.000 2.746 317 G HA2 0.717 4.415 3.960 -0.437 0.000 0.297 317 G HA3 0.717 4.415 3.960 -0.437 0.000 0.297 317 G C -1.512 173.460 174.900 0.120 0.000 1.426 317 G CA -0.632 44.534 45.100 0.109 0.000 0.989 317 G HN 1.088 nan 8.290 nan 0.000 0.520 318 A N 0.828 123.716 122.820 0.114 0.000 2.515 318 A HA 0.977 5.035 4.320 -0.437 0.000 0.298 318 A C 0.086 177.751 177.584 0.136 0.000 1.059 318 A CA 0.003 52.119 52.037 0.131 0.000 0.698 318 A CB 1.816 20.862 19.000 0.076 0.000 1.289 318 A HN 1.744 nan 8.150 nan 0.000 0.404 319 T N -1.762 112.911 114.554 0.199 0.000 2.807 319 T HA 0.630 4.717 4.350 -0.437 0.000 0.277 319 T C 1.372 176.183 174.700 0.186 0.000 1.006 319 T CA 0.115 62.316 62.100 0.168 0.000 1.006 319 T CB 0.967 69.973 68.868 0.231 0.000 1.274 319 T HN 1.441 nan 8.240 nan 0.000 0.569 320 G N -0.113 108.782 108.800 0.158 0.000 2.505 320 G HA2 0.076 3.774 3.960 -0.437 0.000 0.220 320 G HA3 0.076 3.774 3.960 -0.437 0.000 0.220 320 G C 1.168 176.173 174.900 0.174 0.000 1.145 320 G CA 0.733 45.917 45.100 0.139 0.000 0.761 320 G HN 1.194 nan 8.290 nan 0.000 0.571 321 G N -1.441 107.519 108.800 0.268 0.000 3.377 321 G HA2 0.480 4.178 3.960 -0.437 0.000 0.257 321 G HA3 0.480 4.178 3.960 -0.437 0.000 0.257 321 G C -0.464 174.456 174.900 0.034 0.000 1.038 321 G CA -0.478 44.714 45.100 0.154 0.000 0.809 321 G HN 0.186 nan 8.290 nan 0.000 0.526 322 F N -0.277 119.812 119.950 0.231 0.000 2.588 322 F HA 0.680 4.939 4.527 -0.447 0.000 0.310 322 F C 0.317 176.255 175.800 0.230 0.000 1.082 322 F CA -1.167 57.006 58.000 0.288 0.000 0.929 322 F CB 2.491 41.684 39.000 0.322 0.000 1.254 322 F HN 0.005 nan 8.300 nan 0.000 0.455 323 G N 0.873 109.926 108.800 0.421 0.000 2.626 323 G HA2 0.578 4.275 3.960 -0.437 0.000 0.304 323 G HA3 0.578 4.275 3.960 -0.437 0.000 0.304 323 G C -1.419 173.651 174.900 0.284 0.000 1.385 323 G CA -0.704 44.534 45.100 0.231 0.000 0.957 323 G HN 0.725 nan 8.290 nan 0.000 0.504 324 S N 0.908 116.744 115.700 0.226 0.000 2.599 324 S HA 0.844 5.051 4.470 -0.437 0.000 0.287 324 S C -1.491 173.290 174.600 0.300 0.000 1.105 324 S CA -0.986 57.368 58.200 0.258 0.000 0.899 324 S CB 2.411 65.758 63.200 0.245 0.000 1.100 324 S HN 0.898 nan 8.310 nan 0.000 0.482 325 Y N 0.087 120.480 120.300 0.156 0.000 2.519 325 Y HA 0.631 5.240 4.550 0.099 0.000 0.336 325 Y C -1.888 174.138 175.900 0.211 0.000 1.089 325 Y CA -0.782 57.420 58.100 0.170 0.000 1.025 325 Y CB 1.677 40.248 38.460 0.184 0.000 1.318 325 Y HN 0.791 nan 8.280 nan 0.000 0.452 326 V N 4.203 123.922 119.914 -0.326 0.000 2.760 326 V HA 0.980 4.838 4.120 -0.437 0.000 0.309 326 V C -0.950 174.883 176.094 -0.436 0.000 1.077 326 V CA -0.266 61.953 62.300 -0.136 0.000 0.910 326 V CB 1.621 33.579 31.823 0.226 0.000 1.008 326 V HN 0.996 nan 8.190 nan 0.000 0.424 327 A N 4.395 127.014 122.820 -0.334 0.000 2.574 327 A HA 1.035 5.093 4.320 -0.437 0.000 0.297 327 A C -1.380 175.903 177.584 -0.501 0.000 1.062 327 A CA -0.527 51.134 52.037 -0.628 0.000 0.686 327 A CB 1.892 20.360 19.000 -0.887 0.000 1.285 327 A HN 1.598 nan 8.150 nan 0.000 0.403 328 F N -0.736 118.742 119.950 -0.786 0.000 2.678 328 F HA 0.795 5.061 4.527 -0.435 0.000 0.308 328 F C -1.589 173.826 175.800 -0.642 0.000 1.118 328 F CA -1.103 56.516 58.000 -0.634 0.000 0.959 328 F CB 1.185 39.879 39.000 -0.509 0.000 1.305 328 F HN 0.344 nan 8.300 nan 0.000 0.443 329 I N 3.044 123.408 120.570 -0.344 0.000 2.437 329 I HA 0.325 4.232 4.170 -0.437 0.000 0.279 329 I C -2.117 173.884 176.117 -0.193 0.000 1.028 329 I CA -1.943 59.119 61.300 -0.397 0.000 1.142 329 I CB 1.790 39.389 38.000 -0.668 0.000 1.266 329 I HN 0.386 nan 8.210 nan 0.000 0.461 330 P HA -0.207 nan 4.420 nan 0.000 0.215 330 P C 1.471 178.711 177.300 -0.100 0.000 1.157 330 P CA 1.215 64.275 63.100 -0.067 0.000 0.868 330 P CB 0.314 31.989 31.700 -0.042 0.000 0.788 331 E N -0.051 120.095 120.200 -0.090 0.000 2.114 331 E HA -0.252 3.836 4.350 -0.437 0.000 0.199 331 E C 1.154 177.705 176.600 -0.080 0.000 1.008 331 E CA 1.343 57.707 56.400 -0.060 0.000 0.810 331 E CB -0.089 29.607 29.700 -0.007 0.000 0.739 331 E HN 0.064 nan 8.360 nan 0.000 0.456 332 K N 0.233 120.553 120.400 -0.133 0.000 2.374 332 K HA 0.013 4.071 4.320 -0.437 0.000 0.196 332 K C -0.137 176.366 176.600 -0.162 0.000 1.023 332 K CA 0.162 56.368 56.287 -0.136 0.000 1.103 332 K CB 0.649 33.048 32.500 -0.170 0.000 0.848 332 K HN 0.093 nan 8.250 nan 0.000 0.528 333 E N 0.422 120.527 120.200 -0.159 0.000 2.360 333 E HA -0.238 3.850 4.350 -0.437 0.000 0.238 333 E C -0.548 175.946 176.600 -0.177 0.000 1.186 333 E CA 0.515 56.813 56.400 -0.170 0.000 0.719 333 E CB -1.854 27.744 29.700 -0.170 0.000 1.236 333 E HN 0.127 nan 8.360 nan 0.000 0.386 334 L N -0.724 120.400 121.223 -0.164 0.000 2.408 334 L HA 0.797 4.875 4.340 -0.437 0.000 0.268 334 L C 0.291 177.091 176.870 -0.117 0.000 0.986 334 L CA 0.173 54.938 54.840 -0.126 0.000 0.820 334 L CB 2.149 44.126 42.059 -0.136 0.000 1.303 334 L HN 0.130 nan 8.230 nan 0.000 0.411 335 G N 3.829 112.591 108.800 -0.064 0.000 2.677 335 G HA2 0.654 4.352 3.960 -0.437 0.000 0.291 335 G HA3 0.654 4.352 3.960 -0.437 0.000 0.291 335 G C -2.209 172.694 174.900 0.004 0.000 1.435 335 G CA -0.448 44.620 45.100 -0.052 0.000 0.826 335 G HN 0.744 nan 8.290 nan 0.000 0.491 336 I N 0.084 120.665 120.570 0.017 0.000 2.752 336 I HA 0.655 4.563 4.170 -0.437 0.000 0.295 336 I C -1.335 174.857 176.117 0.125 0.000 1.219 336 I CA -0.987 60.370 61.300 0.096 0.000 1.030 336 I CB 2.334 40.413 38.000 0.132 0.000 1.259 336 I HN 0.363 nan 8.210 nan 0.000 0.423 337 V N 7.314 127.333 119.914 0.176 0.000 2.540 337 V HA 0.527 4.384 4.120 -0.437 0.000 0.302 337 V C -0.461 175.768 176.094 0.225 0.000 1.035 337 V CA -0.441 61.979 62.300 0.199 0.000 0.873 337 V CB 1.797 33.744 31.823 0.207 0.000 0.992 337 V HN 0.647 nan 8.190 nan 0.000 0.428 338 M N 6.167 125.915 119.600 0.247 0.000 2.134 338 M HA 0.606 4.823 4.480 -0.437 0.000 0.310 338 M C -1.268 175.137 176.300 0.176 0.000 0.966 338 M CA -0.146 55.292 55.300 0.231 0.000 0.922 338 M CB 1.882 34.662 32.600 0.300 0.000 1.537 338 M HN 0.373 nan 8.290 nan 0.000 0.424 339 L N 3.024 124.251 121.223 0.006 0.000 2.319 339 L HA 0.922 4.999 4.340 -0.437 0.000 0.281 339 L C -0.403 176.314 176.870 -0.255 0.000 1.005 339 L CA -0.721 53.992 54.840 -0.211 0.000 0.828 339 L CB 1.607 43.252 42.059 -0.690 0.000 1.227 339 L HN 0.796 nan 8.230 nan 0.000 0.415 340 A N 2.092 125.020 122.820 0.180 0.000 2.374 340 A HA 0.552 4.609 4.320 -0.437 0.000 0.317 340 A C 0.048 177.976 177.584 0.574 0.000 1.094 340 A CA -0.748 51.508 52.037 0.365 0.000 0.765 340 A CB 1.054 20.274 19.000 0.367 0.000 1.268 340 A HN 0.764 nan 8.150 nan 0.000 0.438 341 N N 1.149 120.140 118.700 0.485 0.000 2.484 341 N HA 0.128 4.606 4.740 -0.437 0.000 0.245 341 N C -0.413 175.067 175.510 -0.050 0.000 1.184 341 N CA -0.032 52.961 53.050 -0.096 0.000 0.884 341 N CB -0.027 38.434 38.487 -0.044 0.000 1.182 341 N HN 0.618 nan 8.380 nan 0.000 0.493 342 K N -0.112 120.365 120.400 0.128 0.000 2.543 342 K HA 0.236 4.294 4.320 -0.437 0.000 0.255 342 K C -1.752 175.025 176.600 0.295 0.000 0.934 342 K CA -0.706 55.685 56.287 0.173 0.000 0.810 342 K CB 1.099 33.698 32.500 0.165 0.000 1.315 342 K HN -0.042 nan 8.250 nan 0.000 0.433 343 N N 3.910 122.748 118.700 0.230 0.000 2.719 343 N HA 0.144 4.622 4.740 -0.437 0.000 0.243 343 N C -1.288 174.327 175.510 0.175 0.000 1.104 343 N CA -0.351 52.813 53.050 0.190 0.000 0.981 343 N CB -0.105 38.468 38.487 0.143 0.000 1.290 343 N HN 0.489 nan 8.380 nan 0.000 0.513 344 Y N 0.987 121.331 120.300 0.074 0.000 2.374 344 Y HA 0.739 5.058 4.550 -0.385 0.000 0.322 344 Y C -2.313 173.610 175.900 0.038 0.000 1.275 344 Y CA -3.032 55.096 58.100 0.046 0.000 1.307 344 Y CB -0.199 38.279 38.460 0.031 0.000 1.282 344 Y HN 0.263 nan 8.280 nan 0.000 0.509 345 P HA 0.070 nan 4.420 nan 0.000 0.267 345 P C -0.105 177.108 177.300 -0.146 0.000 1.205 345 P CA 0.072 63.144 63.100 -0.046 0.000 0.765 345 P CB 0.738 32.454 31.700 0.027 0.000 0.828 346 N N 4.576 123.181 118.700 -0.158 0.000 2.060 346 N HA -0.174 4.303 4.740 -0.437 0.000 0.195 346 N C -0.863 174.572 175.510 -0.124 0.000 1.028 346 N CA 1.936 54.888 53.050 -0.163 0.000 0.861 346 N CB -2.054 36.379 38.487 -0.090 0.000 1.029 346 N HN 0.461 nan 8.380 nan 0.000 0.428 347 P HA -0.118 nan 4.420 nan 0.000 0.216 347 P C 1.083 178.366 177.300 -0.028 0.000 1.153 347 P CA 1.842 64.916 63.100 -0.044 0.000 0.858 347 P CB -0.121 31.564 31.700 -0.025 0.000 0.789 348 A N -0.555 122.277 122.820 0.020 0.000 1.969 348 A HA -0.195 3.863 4.320 -0.437 0.000 0.218 348 A C 2.197 179.854 177.584 0.121 0.000 1.169 348 A CA 1.364 53.461 52.037 0.100 0.000 0.635 348 A CB -0.873 18.257 19.000 0.216 0.000 0.810 348 A HN 0.111 nan 8.150 nan 0.000 0.445 349 R N -0.830 119.687 120.500 0.028 0.000 2.062 349 R HA -0.035 4.043 4.340 -0.437 0.000 0.229 349 R C 1.980 178.137 176.300 -0.238 0.000 1.128 349 R CA 1.393 57.447 56.100 -0.076 0.000 0.960 349 R CB -0.560 29.520 30.300 -0.366 0.000 0.855 349 R HN 0.345 nan 8.270 nan 0.000 0.432 350 V N 1.735 121.457 119.914 -0.321 0.000 2.427 350 V HA -0.225 3.632 4.120 -0.437 0.000 0.248 350 V C 1.593 177.742 176.094 0.091 0.000 1.051 350 V CA 1.764 63.999 62.300 -0.108 0.000 1.048 350 V CB -0.451 31.349 31.823 -0.038 0.000 0.666 350 V HN 0.268 nan 8.190 nan 0.000 0.456 351 D N 0.704 121.131 120.400 0.044 0.000 2.078 351 D HA -0.150 4.228 4.640 -0.437 0.000 0.193 351 D C 2.300 178.708 176.300 0.180 0.000 0.990 351 D CA 1.838 55.892 54.000 0.089 0.000 0.827 351 D CB -0.430 40.392 40.800 0.038 0.000 0.975 351 D HN 0.408 nan 8.370 nan 0.000 0.451 352 A N 1.170 124.075 122.820 0.141 0.000 1.917 352 A HA -0.167 3.891 4.320 -0.437 0.000 0.219 352 A C 2.317 180.038 177.584 0.227 0.000 1.182 352 A CA 2.836 54.960 52.037 0.145 0.000 0.633 352 A CB -0.799 18.258 19.000 0.095 0.000 0.819 352 A HN 0.274 nan 8.150 nan 0.000 0.448 353 A N -2.017 120.997 122.820 0.324 0.000 1.898 353 A HA -0.102 3.956 4.320 -0.437 0.000 0.216 353 A C 2.002 179.916 177.584 0.549 0.000 1.181 353 A CA 1.431 53.745 52.037 0.462 0.000 0.620 353 A CB -0.881 18.548 19.000 0.716 0.000 0.819 353 A HN 0.825 nan 8.150 nan 0.000 0.442 354 W N 0.580 122.122 121.300 0.404 0.000 2.355 354 W HA -0.208 4.175 4.660 -0.461 0.000 0.309 354 W C 2.447 179.105 176.519 0.233 0.000 1.206 354 W CA 2.106 59.633 57.345 0.303 0.000 1.284 354 W CB -0.225 29.231 29.460 -0.006 0.000 1.145 354 W HN 0.409 nan 8.180 nan 0.000 0.502 355 Q N 0.015 120.088 119.800 0.455 0.000 2.096 355 Q HA -0.289 3.788 4.340 -0.437 0.000 0.208 355 Q C 2.121 178.157 176.000 0.060 0.000 0.993 355 Q CA 2.726 58.675 55.803 0.244 0.000 0.862 355 Q CB -0.644 28.227 28.738 0.220 0.000 0.915 355 Q HN 0.454 nan 8.270 nan 0.000 0.416 356 I N 0.248 120.872 120.570 0.089 0.000 2.133 356 I HA -0.301 3.607 4.170 -0.437 0.000 0.238 356 I C 2.275 178.397 176.117 0.007 0.000 1.074 356 I CA 0.917 62.241 61.300 0.041 0.000 1.342 356 I CB -0.259 37.776 38.000 0.059 0.000 1.053 356 I HN 0.179 nan 8.210 nan 0.000 0.404 357 L N 0.452 121.693 121.223 0.031 0.000 2.083 357 L HA -0.228 3.850 4.340 -0.437 0.000 0.209 357 L C 2.280 179.086 176.870 -0.107 0.000 1.083 357 L CA 1.649 56.477 54.840 -0.019 0.000 0.752 357 L CB -0.891 41.167 42.059 -0.002 0.000 0.899 357 L HN 0.390 nan 8.230 nan 0.000 0.433 358 N N 0.504 119.029 118.700 -0.291 0.000 2.142 358 N HA -0.139 4.339 4.740 -0.437 0.000 0.186 358 N C 1.846 177.255 175.510 -0.168 0.000 1.023 358 N CA 1.331 54.146 53.050 -0.392 0.000 0.852 358 N CB -0.017 37.755 38.487 -1.192 0.000 0.998 358 N HN 0.235 nan 8.380 nan 0.000 0.424 359 A N 0.163 122.910 122.820 -0.121 0.000 1.978 359 A HA -0.036 4.022 4.320 -0.437 0.000 0.220 359 A C 1.961 179.541 177.584 -0.006 0.000 1.170 359 A CA 1.089 53.100 52.037 -0.042 0.000 0.636 359 A CB -0.564 18.420 19.000 -0.027 0.000 0.810 359 A HN 0.401 nan 8.150 nan 0.000 0.448 360 L N -0.754 120.478 121.223 0.015 0.000 2.640 360 L HA 0.098 4.176 4.340 -0.437 0.000 0.230 360 L C 1.488 178.452 176.870 0.156 0.000 1.123 360 L CA -0.215 54.685 54.840 0.100 0.000 0.900 360 L CB -0.173 41.967 42.059 0.134 0.000 1.146 360 L HN 0.579 nan 8.230 nan 0.000 0.484 361 Q N 0.000 119.848 119.800 0.080 0.000 2.315 361 Q HA 0.000 4.078 4.340 -0.437 0.000 0.214 361 Q CA 0.000 55.855 55.803 0.087 0.000 1.022 361 Q CB 0.000 28.825 28.738 0.145 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481