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 1l0f_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 PGTQRLYAHS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI XXXXXNKIAL AARPVKAITP 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 0.000 177.537 177.584 -0.078 0.000 1.274 4 A CA 0.000 52.044 52.037 0.012 0.000 0.836 4 A CB 0.000 19.008 19.000 0.014 0.000 0.831 5 P HA 0.243 nan 4.420 nan 0.000 0.265 5 P C 0.715 177.930 177.300 -0.141 0.000 1.193 5 P CA -0.053 62.936 63.100 -0.186 0.000 0.765 5 P CB 0.655 32.166 31.700 -0.314 0.000 0.823 6 Q N 1.796 121.550 119.800 -0.077 0.000 2.181 6 Q HA -0.276 4.051 4.340 -0.021 0.000 0.205 6 Q C 1.912 177.880 176.000 -0.055 0.000 0.980 6 Q CA 1.441 57.221 55.803 -0.038 0.000 0.862 6 Q CB -0.002 28.724 28.738 -0.021 0.000 0.905 6 Q HN 0.530 nan 8.270 nan 0.000 0.429 7 Q N 0.077 119.815 119.800 -0.104 0.000 2.084 7 Q HA -0.182 4.145 4.340 -0.021 0.000 0.202 7 Q C 1.919 177.835 176.000 -0.140 0.000 0.978 7 Q CA 1.506 57.242 55.803 -0.112 0.000 0.844 7 Q CB -0.053 28.602 28.738 -0.139 0.000 0.898 7 Q HN 0.518 nan 8.270 nan 0.000 0.426 8 I N 0.597 121.034 120.570 -0.222 0.000 2.233 8 I HA -0.244 3.913 4.170 -0.021 0.000 0.243 8 I C 2.268 178.335 176.117 -0.083 0.000 1.093 8 I CA 1.182 62.351 61.300 -0.218 0.000 1.380 8 I CB -0.487 37.289 38.000 -0.374 0.000 1.067 8 I HN 0.333 nan 8.210 nan 0.000 0.413 9 N N 1.330 120.059 118.700 0.048 0.000 2.021 9 N HA -0.261 4.467 4.740 -0.021 0.000 0.198 9 N C 1.484 177.091 175.510 0.163 0.000 1.041 9 N CA 2.240 55.428 53.050 0.230 0.000 0.862 9 N CB -0.050 38.572 38.487 0.225 0.000 1.048 9 N HN 0.190 nan 8.380 nan 0.000 0.427 10 D N -0.190 120.255 120.400 0.075 0.000 2.097 10 D HA -0.134 4.493 4.640 -0.021 0.000 0.195 10 D C 1.916 178.234 176.300 0.031 0.000 0.989 10 D CA 0.757 54.796 54.000 0.066 0.000 0.827 10 D CB -0.469 40.347 40.800 0.027 0.000 0.966 10 D HN 0.365 nan 8.370 nan 0.000 0.456 11 I N 0.419 120.973 120.570 -0.027 0.000 2.315 11 I HA -0.194 3.963 4.170 -0.021 0.000 0.248 11 I C 2.072 178.144 176.117 -0.075 0.000 1.117 11 I CA 0.837 62.114 61.300 -0.038 0.000 1.404 11 I CB -0.033 37.937 38.000 -0.049 0.000 1.071 11 I HN -0.186 nan 8.210 nan 0.000 0.419 12 V N 0.259 120.062 119.914 -0.184 0.000 2.270 12 V HA -0.331 3.777 4.120 -0.021 0.000 0.245 12 V C 2.380 178.348 176.094 -0.210 0.000 1.043 12 V CA 2.425 64.528 62.300 -0.329 0.000 1.014 12 V CB -1.056 30.225 31.823 -0.903 0.000 0.645 12 V HN 0.479 nan 8.190 nan 0.000 0.447 13 H N -0.176 118.875 119.070 -0.033 0.000 2.387 13 H HA -0.063 4.481 4.556 -0.021 0.000 0.299 13 H C 2.478 177.840 175.328 0.056 0.000 1.090 13 H CA 1.528 57.650 56.048 0.124 0.000 1.332 13 H CB -0.037 29.821 29.762 0.159 0.000 1.386 13 H HN 0.270 nan 8.280 nan 0.000 0.516 14 R N -0.596 119.980 120.500 0.127 0.000 2.235 14 R HA -0.022 4.305 4.340 -0.021 0.000 0.213 14 R C 1.437 177.752 176.300 0.026 0.000 1.059 14 R CA 1.425 57.568 56.100 0.072 0.000 0.997 14 R CB 0.229 30.563 30.300 0.055 0.000 0.884 14 R HN 0.282 nan 8.270 nan 0.000 0.462 15 T N 0.441 114.992 114.554 -0.005 0.000 3.021 15 T HA 0.114 4.451 4.350 -0.021 0.000 0.245 15 T C 1.693 176.340 174.700 -0.089 0.000 1.028 15 T CA 0.337 62.422 62.100 -0.024 0.000 1.139 15 T CB 0.234 69.097 68.868 -0.008 0.000 0.884 15 T HN -0.008 nan 8.240 nan 0.000 0.457 16 I N 1.980 122.445 120.570 -0.175 0.000 2.500 16 I HA -0.049 4.108 4.170 -0.021 0.000 0.252 16 I C 2.519 178.379 176.117 -0.429 0.000 1.142 16 I CA 1.207 62.277 61.300 -0.385 0.000 1.451 16 I CB -1.710 35.851 38.000 -0.730 0.000 1.093 16 I HN 0.232 nan 8.210 nan 0.000 0.430 17 T N 2.289 116.696 114.554 -0.245 0.000 2.684 17 T HA -0.090 4.247 4.350 -0.021 0.000 0.267 17 T C -0.227 174.395 174.700 -0.130 0.000 1.036 17 T CA 1.727 63.733 62.100 -0.158 0.000 1.148 17 T CB -1.253 67.641 68.868 0.044 0.000 0.863 17 T HN 0.230 nan 8.240 nan 0.000 0.436 18 P HA 0.011 nan 4.420 nan 0.000 0.217 18 P C 1.598 178.840 177.300 -0.098 0.000 1.150 18 P CA 0.443 63.505 63.100 -0.063 0.000 0.832 18 P CB -0.134 31.547 31.700 -0.032 0.000 0.787 19 L N -0.444 120.696 121.223 -0.139 0.000 1.989 19 L HA -0.153 4.175 4.340 -0.021 0.000 0.211 19 L C 2.174 178.903 176.870 -0.234 0.000 1.071 19 L CA 1.852 56.590 54.840 -0.171 0.000 0.749 19 L CB -1.219 40.724 42.059 -0.194 0.000 0.890 19 L HN -0.131 nan 8.230 nan 0.000 0.431 20 I N -0.495 119.905 120.570 -0.283 0.000 2.264 20 I HA -0.306 3.851 4.170 -0.021 0.000 0.248 20 I C 2.540 178.562 176.117 -0.157 0.000 1.111 20 I CA 1.741 62.884 61.300 -0.261 0.000 1.382 20 I CB -0.345 37.478 38.000 -0.296 0.000 1.060 20 I HN 0.488 nan 8.210 nan 0.000 0.418 21 E N 0.909 121.039 120.200 -0.116 0.000 2.047 21 E HA -0.261 4.077 4.350 -0.021 0.000 0.191 21 E C 2.191 178.756 176.600 -0.059 0.000 0.987 21 E CA 1.216 57.577 56.400 -0.065 0.000 0.799 21 E CB 0.010 29.685 29.700 -0.041 0.000 0.752 21 E HN 0.511 nan 8.360 nan 0.000 0.449 22 Q N -0.498 119.263 119.800 -0.065 0.000 2.119 22 Q HA -0.123 4.205 4.340 -0.021 0.000 0.201 22 Q C 1.924 177.898 176.000 -0.045 0.000 0.972 22 Q CA 1.006 56.782 55.803 -0.044 0.000 0.847 22 Q CB 0.136 28.854 28.738 -0.034 0.000 0.903 22 Q HN 0.273 nan 8.270 nan 0.000 0.433 23 Q N 0.257 120.006 119.800 -0.086 0.000 2.319 23 Q HA 0.084 4.411 4.340 -0.021 0.000 0.202 23 Q C -0.315 175.644 176.000 -0.068 0.000 0.896 23 Q CA 0.158 55.915 55.803 -0.077 0.000 0.942 23 Q CB 0.584 29.212 28.738 -0.183 0.000 1.083 23 Q HN 0.280 nan 8.270 nan 0.000 0.510 24 K N 0.880 121.236 120.400 -0.073 0.000 3.148 24 K HA -0.178 4.130 4.320 -0.021 0.000 0.267 24 K C -0.498 176.069 176.600 -0.055 0.000 0.996 24 K CA 0.240 56.495 56.287 -0.053 0.000 0.737 24 K CB -1.934 30.549 32.500 -0.028 0.000 1.308 24 K HN 0.269 nan 8.250 nan 0.000 0.470 25 I N 0.839 121.351 120.570 -0.096 0.000 2.471 25 I HA 0.009 4.167 4.170 -0.021 0.000 0.286 25 I C -0.951 175.162 176.117 -0.007 0.000 1.079 25 I CA -2.001 59.256 61.300 -0.071 0.000 1.398 25 I CB 0.831 38.722 38.000 -0.181 0.000 1.403 25 I HN 0.020 nan 8.210 nan 0.000 0.530 26 P HA 0.022 nan 4.420 nan 0.000 0.218 26 P C 0.315 177.714 177.300 0.165 0.000 1.152 26 P CA 0.422 63.536 63.100 0.025 0.000 0.826 26 P CB 0.336 31.946 31.700 -0.150 0.000 0.790 27 G N -1.243 107.694 108.800 0.227 0.000 2.733 27 G HA2 0.679 4.627 3.960 -0.021 0.000 0.297 27 G HA3 0.679 4.627 3.960 -0.021 0.000 0.297 27 G C -1.951 173.198 174.900 0.416 0.000 1.422 27 G CA -0.370 44.930 45.100 0.334 0.000 0.942 27 G HN 0.038 nan 8.290 nan 0.000 0.510 28 M N 1.116 120.994 119.600 0.463 0.000 2.414 28 M HA 0.723 5.190 4.480 -0.021 0.000 0.287 28 M C -1.463 175.132 176.300 0.492 0.000 1.181 28 M CA -0.539 54.995 55.300 0.389 0.000 0.933 28 M CB 2.229 34.941 32.600 0.186 0.000 1.732 28 M HN 1.082 nan 8.290 nan 0.000 0.486 29 A N 3.192 126.146 122.820 0.223 0.000 2.386 29 A HA 0.908 5.215 4.320 -0.021 0.000 0.311 29 A C -1.724 176.036 177.584 0.295 0.000 1.068 29 A CA -0.638 51.572 52.037 0.288 0.000 0.743 29 A CB 1.871 20.973 19.000 0.170 0.000 1.258 29 A HN 0.649 nan 8.150 nan 0.000 0.429 30 V N 0.589 120.777 119.914 0.457 0.000 2.841 30 V HA 0.799 4.906 4.120 -0.021 0.000 0.310 30 V C -0.051 176.323 176.094 0.468 0.000 1.090 30 V CA -0.176 62.379 62.300 0.425 0.000 0.930 30 V CB 1.958 34.071 31.823 0.482 0.000 1.014 30 V HN 1.477 nan 8.190 nan 0.000 0.425 31 A N 3.778 126.812 122.820 0.357 0.000 2.356 31 A HA 0.879 5.186 4.320 -0.021 0.000 0.310 31 A C -1.173 176.539 177.584 0.214 0.000 1.075 31 A CA -0.533 51.680 52.037 0.293 0.000 0.746 31 A CB 1.764 20.925 19.000 0.269 0.000 1.221 31 A HN 0.659 nan 8.150 nan 0.000 0.443 32 V N 3.336 123.384 119.914 0.224 0.000 2.459 32 V HA 0.387 4.494 4.120 -0.021 0.000 0.295 32 V C -0.749 175.448 176.094 0.171 0.000 1.029 32 V CA -0.288 62.129 62.300 0.195 0.000 0.874 32 V CB 1.372 33.329 31.823 0.224 0.000 0.985 32 V HN 0.721 nan 8.190 nan 0.000 0.438 33 I N 5.660 126.296 120.570 0.109 0.000 2.312 33 I HA 0.367 4.524 4.170 -0.021 0.000 0.290 33 I C -0.709 175.505 176.117 0.163 0.000 1.008 33 I CA -0.203 61.140 61.300 0.073 0.000 1.226 33 I CB 0.848 38.827 38.000 -0.034 0.000 1.371 33 I HN 0.605 nan 8.210 nan 0.000 0.468 34 Y N 5.523 125.883 120.300 0.101 0.000 2.326 34 Y HA 0.357 4.894 4.550 -0.021 0.000 0.329 34 Y C 0.190 176.133 175.900 0.071 0.000 0.973 34 Y CA -0.686 57.465 58.100 0.085 0.000 1.162 34 Y CB 1.038 39.571 38.460 0.122 0.000 1.147 34 Y HN 0.670 nan 8.280 nan 0.000 0.456 35 Q N 4.611 124.207 119.800 -0.339 0.000 2.453 35 Q HA -0.261 4.066 4.340 -0.021 0.000 0.294 35 Q C 1.060 176.998 176.000 -0.103 0.000 1.295 35 Q CA 1.161 56.800 55.803 -0.274 0.000 0.853 35 Q CB -1.596 26.945 28.738 -0.328 0.000 1.193 35 Q HN 1.381 nan 8.270 nan 0.000 0.461 36 G N -0.690 108.056 108.800 -0.090 0.000 2.184 36 G HA2 -0.344 3.603 3.960 -0.021 0.000 0.264 36 G HA3 -0.344 3.603 3.960 -0.021 0.000 0.264 36 G C 0.043 174.903 174.900 -0.066 0.000 0.975 36 G CA 0.727 45.779 45.100 -0.080 0.000 0.642 36 G HN 0.289 nan 8.290 nan 0.000 0.536 37 K N 1.277 121.661 120.400 -0.027 0.000 2.259 37 K HA 0.536 4.843 4.320 -0.021 0.000 0.252 37 K C -2.651 173.776 176.600 -0.288 0.000 0.936 37 K CA -1.980 54.217 56.287 -0.151 0.000 0.810 37 K CB 2.999 35.412 32.500 -0.145 0.000 1.143 37 K HN 0.055 nan 8.250 nan 0.000 0.427 38 P HA 0.230 nan 4.420 nan 0.000 0.292 38 P C -1.513 175.156 177.300 -1.051 0.000 1.283 38 P CA -0.453 62.295 63.100 -0.588 0.000 0.835 38 P CB 0.705 32.094 31.700 -0.518 0.000 1.017 39 Y N 1.257 121.258 120.300 -0.498 0.000 2.361 39 Y HA 0.422 4.959 4.550 -0.021 0.000 0.337 39 Y C 0.011 175.593 175.900 -0.530 0.000 0.965 39 Y CA -0.474 57.361 58.100 -0.441 0.000 1.091 39 Y CB 1.751 40.158 38.460 -0.088 0.000 1.182 39 Y HN 0.294 nan 8.280 nan 0.000 0.450 40 Y N 2.602 122.749 120.300 -0.256 0.000 2.420 40 Y HA 0.705 5.243 4.550 -0.021 0.000 0.334 40 Y C -0.890 174.557 175.900 -0.756 0.000 1.094 40 Y CA -1.211 56.728 58.100 -0.267 0.000 1.126 40 Y CB 1.513 39.882 38.460 -0.153 0.000 1.217 40 Y HN 0.393 nan 8.280 nan 0.000 0.462 41 F N 0.150 120.161 119.950 0.101 0.000 2.581 41 F HA 0.610 5.124 4.527 -0.022 0.000 0.311 41 F C -0.303 175.295 175.800 -0.336 0.000 1.113 41 F CA -0.912 56.937 58.000 -0.252 0.000 0.935 41 F CB 2.527 41.287 39.000 -0.399 0.000 1.232 41 F HN 0.406 nan 8.300 nan 0.000 0.445 42 T N -1.298 112.999 114.554 -0.427 0.000 2.903 42 T HA 0.672 5.010 4.350 -0.021 0.000 0.299 42 T C -1.678 172.829 174.700 -0.321 0.000 1.093 42 T CA -0.689 61.315 62.100 -0.160 0.000 1.002 42 T CB 1.881 70.768 68.868 0.032 0.000 1.127 42 T HN 0.620 nan 8.240 nan 0.000 0.488 43 W N 0.390 121.773 121.300 0.137 0.000 3.127 43 W HA 0.509 5.156 4.660 -0.022 0.000 0.330 43 W C 0.765 177.315 176.519 0.052 0.000 1.187 43 W CA -0.201 57.200 57.345 0.094 0.000 1.198 43 W CB 1.697 31.220 29.460 0.104 0.000 1.408 43 W HN 1.407 nan 8.180 nan 0.000 0.529 44 G N 1.271 110.186 108.800 0.191 0.000 2.562 44 G HA2 -0.302 3.645 3.960 -0.021 0.000 0.250 44 G HA3 -0.302 3.645 3.960 -0.021 0.000 0.250 44 G C -1.730 173.027 174.900 -0.237 0.000 1.269 44 G CA -0.259 44.874 45.100 0.055 0.000 0.919 44 G HN 0.494 nan 8.290 nan 0.000 0.574 45 Y N 0.220 120.612 120.300 0.153 0.000 2.393 45 Y HA 0.611 5.149 4.550 -0.019 0.000 0.341 45 Y C 1.326 177.333 175.900 0.177 0.000 0.988 45 Y CA 0.143 58.324 58.100 0.135 0.000 1.078 45 Y CB 1.986 40.486 38.460 0.067 0.000 1.203 45 Y HN 0.842 nan 8.280 nan 0.000 0.453 46 A N 1.060 124.047 122.820 0.278 0.000 1.975 46 A HA 0.002 4.309 4.320 -0.021 0.000 0.215 46 A C 0.176 177.982 177.584 0.369 0.000 1.170 46 A CA 1.275 53.450 52.037 0.230 0.000 0.656 46 A CB 0.102 19.175 19.000 0.121 0.000 0.821 46 A HN 0.640 nan 8.150 nan 0.000 0.449 47 D N -1.046 119.599 120.400 0.409 0.000 2.479 47 D HA 0.382 5.009 4.640 -0.021 0.000 0.246 47 D C 0.592 177.076 176.300 0.308 0.000 1.336 47 D CA -0.450 53.819 54.000 0.447 0.000 0.967 47 D CB 0.667 41.717 40.800 0.417 0.000 1.275 47 D HN 0.132 nan 8.370 nan 0.000 0.577 48 I N 2.188 122.884 120.570 0.211 0.000 2.142 48 I HA -0.219 3.938 4.170 -0.021 0.000 0.240 48 I C 2.453 178.510 176.117 -0.101 0.000 1.078 48 I CA 1.293 62.538 61.300 -0.091 0.000 1.343 48 I CB -0.111 37.730 38.000 -0.265 0.000 1.046 48 I HN 0.444 nan 8.210 nan 0.000 0.405 49 A N 0.715 123.515 122.820 -0.034 0.000 1.902 49 A HA -0.193 4.114 4.320 -0.021 0.000 0.217 49 A C 2.162 179.731 177.584 -0.026 0.000 1.181 49 A CA 1.575 53.576 52.037 -0.061 0.000 0.623 49 A CB -0.387 18.561 19.000 -0.087 0.000 0.818 49 A HN 0.364 nan 8.150 nan 0.000 0.443 50 K N -0.785 119.635 120.400 0.033 0.000 2.417 50 K HA 0.115 4.423 4.320 -0.021 0.000 0.196 50 K C -0.395 176.267 176.600 0.104 0.000 1.023 50 K CA 0.187 56.514 56.287 0.067 0.000 1.122 50 K CB 0.140 32.702 32.500 0.103 0.000 0.850 50 K HN 0.450 nan 8.250 nan 0.000 0.521 51 K N 1.371 121.831 120.400 0.101 0.000 3.035 51 K HA -0.174 4.134 4.320 -0.021 0.000 0.262 51 K C -0.690 176.143 176.600 0.388 0.000 1.024 51 K CA 0.581 56.995 56.287 0.212 0.000 0.748 51 K CB -1.023 31.561 32.500 0.140 0.000 1.247 51 K HN 0.182 nan 8.250 nan 0.000 0.482 52 Q N 0.540 120.549 119.800 0.348 0.000 2.279 52 Q HA 0.235 4.563 4.340 -0.021 0.000 0.256 52 Q C -2.112 174.010 176.000 0.203 0.000 0.937 52 Q CA -1.855 54.090 55.803 0.237 0.000 0.933 52 Q CB 1.065 29.921 28.738 0.196 0.000 1.189 52 Q HN 0.125 nan 8.270 nan 0.000 0.417 53 P HA 0.139 nan 4.420 nan 0.000 0.276 53 P C -0.234 177.057 177.300 -0.016 0.000 1.244 53 P CA -0.456 62.549 63.100 -0.158 0.000 0.801 53 P CB 0.971 32.567 31.700 -0.173 0.000 1.006 54 V N 1.970 121.891 119.914 0.012 0.000 2.555 54 V HA 0.253 4.360 4.120 -0.021 0.000 0.286 54 V C 1.212 177.363 176.094 0.096 0.000 1.044 54 V CA 0.635 63.019 62.300 0.140 0.000 1.026 54 V CB 0.373 32.383 31.823 0.310 0.000 0.981 54 V HN 0.872 nan 8.190 nan 0.000 0.480 55 T N 1.445 116.059 114.554 0.100 0.000 2.858 55 T HA 0.358 4.695 4.350 -0.021 0.000 0.285 55 T C 0.456 175.188 174.700 0.052 0.000 1.052 55 T CA -0.723 61.401 62.100 0.041 0.000 1.009 55 T CB 1.640 70.508 68.868 0.001 0.000 1.241 55 T HN 0.434 nan 8.240 nan 0.000 0.542 56 Q N -0.410 119.362 119.800 -0.046 0.000 2.488 56 Q HA -0.007 4.320 4.340 -0.021 0.000 0.211 56 Q C 1.267 177.200 176.000 -0.112 0.000 0.967 56 Q CA 0.969 56.691 55.803 -0.135 0.000 0.926 56 Q CB -0.087 28.455 28.738 -0.326 0.000 0.992 56 Q HN 0.553 nan 8.270 nan 0.000 0.506 57 Q N -0.845 118.918 119.800 -0.063 0.000 2.282 57 Q HA 0.100 4.427 4.340 -0.021 0.000 0.206 57 Q C -0.182 175.826 176.000 0.014 0.000 0.878 57 Q CA 0.218 55.977 55.803 -0.073 0.000 0.944 57 Q CB 1.054 29.729 28.738 -0.106 0.000 1.100 57 Q HN 0.046 nan 8.270 nan 0.000 0.509 58 T N 1.201 115.800 114.554 0.076 0.000 2.888 58 T HA 0.219 4.556 4.350 -0.021 0.000 0.301 58 T C -0.048 174.716 174.700 0.107 0.000 1.001 58 T CA 0.020 62.159 62.100 0.065 0.000 1.147 58 T CB 0.295 69.194 68.868 0.050 0.000 0.931 58 T HN 0.144 nan 8.240 nan 0.000 0.541 59 L N 3.975 125.218 121.223 0.032 0.000 2.292 59 L HA 0.506 4.833 4.340 -0.021 0.000 0.284 59 L C -0.500 176.358 176.870 -0.020 0.000 1.065 59 L CA -0.502 54.373 54.840 0.058 0.000 0.806 59 L CB 0.453 42.487 42.059 -0.041 0.000 1.175 59 L HN 0.542 nan 8.230 nan 0.000 0.431 60 F N 0.706 120.711 119.950 0.093 0.000 2.538 60 F HA 0.352 4.867 4.527 -0.019 0.000 0.325 60 F C 0.423 176.021 175.800 -0.337 0.000 1.066 60 F CA -0.816 57.216 58.000 0.053 0.000 0.946 60 F CB 1.547 40.702 39.000 0.259 0.000 1.199 60 F HN 0.387 nan 8.300 nan 0.000 0.473 61 E N 2.846 122.517 120.200 -0.882 0.000 2.257 61 E HA 0.155 4.493 4.350 -0.021 0.000 0.278 61 E C 0.499 177.021 176.600 -0.130 0.000 1.049 61 E CA -0.048 56.011 56.400 -0.569 0.000 0.876 61 E CB 0.843 30.058 29.700 -0.807 0.000 1.035 61 E HN 0.618 nan 8.360 nan 0.000 0.419 62 L N 2.954 124.183 121.223 0.009 0.000 2.395 62 L HA 0.031 4.358 4.340 -0.021 0.000 0.218 62 L C 1.419 178.391 176.870 0.170 0.000 1.130 62 L CA 0.523 55.441 54.840 0.130 0.000 0.826 62 L CB -0.866 41.276 42.059 0.139 0.000 0.941 62 L HN 0.896 nan 8.230 nan 0.000 0.451 63 G N 0.331 109.225 108.800 0.156 0.000 2.582 63 G HA2 -0.379 3.568 3.960 -0.021 0.000 0.288 63 G HA3 -0.379 3.568 3.960 -0.021 0.000 0.288 63 G C 0.775 175.826 174.900 0.252 0.000 1.247 63 G CA 0.310 45.539 45.100 0.215 0.000 0.972 63 G HN 0.206 nan 8.290 nan 0.000 0.557 64 S N -0.154 115.718 115.700 0.286 0.000 2.547 64 S HA 0.054 4.511 4.470 -0.021 0.000 0.235 64 S C 2.312 177.064 174.600 0.253 0.000 0.980 64 S CA 1.169 59.567 58.200 0.330 0.000 0.941 64 S CB -0.043 63.428 63.200 0.452 0.000 0.763 64 S HN 0.750 nan 8.310 nan 0.000 0.532 65 V N 1.662 121.702 119.914 0.210 0.000 2.867 65 V HA -0.135 3.972 4.120 -0.021 0.000 0.260 65 V C 2.124 178.328 176.094 0.183 0.000 1.099 65 V CA 1.380 63.773 62.300 0.155 0.000 1.122 65 V CB -0.803 31.129 31.823 0.182 0.000 0.708 65 V HN 0.460 nan 8.190 nan 0.000 0.490 66 S N -0.162 115.681 115.700 0.239 0.000 2.419 66 S HA -0.232 4.225 4.470 -0.021 0.000 0.235 66 S C 1.913 176.674 174.600 0.268 0.000 1.019 66 S CA 1.305 59.681 58.200 0.294 0.000 0.982 66 S CB -0.262 63.042 63.200 0.173 0.000 0.789 66 S HN 0.649 nan 8.310 nan 0.000 0.490 67 K N 0.925 121.445 120.400 0.200 0.000 2.211 67 K HA -0.105 4.202 4.320 -0.021 0.000 0.204 67 K C 2.436 179.079 176.600 0.072 0.000 1.047 67 K CA 1.592 57.986 56.287 0.178 0.000 0.935 67 K CB -0.493 32.151 32.500 0.241 0.000 0.728 67 K HN 0.622 nan 8.250 nan 0.000 0.452 68 T N -1.160 113.325 114.554 -0.114 0.000 2.821 68 T HA -0.105 4.232 4.350 -0.021 0.000 0.267 68 T C 1.765 176.468 174.700 0.006 0.000 1.046 68 T CA 0.831 62.688 62.100 -0.406 0.000 1.139 68 T CB -0.399 67.819 68.868 -1.084 0.000 0.871 68 T HN 0.057 nan 8.240 nan 0.000 0.454 69 F N 2.085 122.087 119.950 0.086 0.000 2.146 69 F HA 0.028 4.542 4.527 -0.021 0.000 0.298 69 F C 3.039 178.897 175.800 0.096 0.000 1.096 69 F CA 1.333 59.339 58.000 0.010 0.000 1.275 69 F CB -1.022 37.858 39.000 -0.199 0.000 1.008 69 F HN 0.127 nan 8.300 nan 0.000 0.480 70 T N -0.521 114.233 114.554 0.334 0.000 2.746 70 T HA -0.150 4.187 4.350 -0.021 0.000 0.267 70 T C 2.345 177.242 174.700 0.328 0.000 1.039 70 T CA 1.434 63.742 62.100 0.347 0.000 1.142 70 T CB -1.020 68.049 68.868 0.337 0.000 0.866 70 T HN 0.453 nan 8.240 nan 0.000 0.444 71 G N 0.832 109.794 108.800 0.270 0.000 2.418 71 G HA2 -0.155 3.792 3.960 -0.021 0.000 0.217 71 G HA3 -0.155 3.792 3.960 -0.021 0.000 0.217 71 G C 1.695 176.761 174.900 0.277 0.000 1.158 71 G CA 0.756 46.010 45.100 0.256 0.000 0.771 71 G HN 0.436 nan 8.290 nan 0.000 0.545 72 V N 0.550 120.635 119.914 0.286 0.000 2.427 72 V HA -0.081 4.026 4.120 -0.021 0.000 0.248 72 V C 2.654 178.875 176.094 0.212 0.000 1.051 72 V CA 1.470 63.947 62.300 0.295 0.000 1.048 72 V CB -0.273 31.821 31.823 0.452 0.000 0.666 72 V HN 0.346 nan 8.190 nan 0.000 0.456 73 L N 1.265 122.587 121.223 0.166 0.000 2.083 73 L HA -0.019 4.308 4.340 -0.021 0.000 0.209 73 L C 2.290 179.181 176.870 0.034 0.000 1.083 73 L CA 2.365 57.223 54.840 0.030 0.000 0.752 73 L CB -1.149 40.843 42.059 -0.111 0.000 0.899 73 L HN 0.267 nan 8.230 nan 0.000 0.433 74 G N -1.175 107.706 108.800 0.135 0.000 2.402 74 G HA2 -0.181 3.766 3.960 -0.021 0.000 0.216 74 G HA3 -0.181 3.766 3.960 -0.021 0.000 0.216 74 G C 1.518 176.527 174.900 0.182 0.000 1.162 74 G CA 0.506 45.695 45.100 0.148 0.000 0.777 74 G HN 0.572 nan 8.290 nan 0.000 0.539 75 G N 0.616 109.538 108.800 0.204 0.000 2.422 75 G HA2 -0.218 3.729 3.960 -0.021 0.000 0.218 75 G HA3 -0.218 3.729 3.960 -0.021 0.000 0.218 75 G C 1.437 176.399 174.900 0.103 0.000 1.146 75 G CA 1.363 46.560 45.100 0.162 0.000 0.769 75 G HN 0.505 nan 8.290 nan 0.000 0.547 76 D N 0.577 121.026 120.400 0.081 0.000 2.117 76 D HA 0.034 4.662 4.640 -0.021 0.000 0.197 76 D C 2.640 178.948 176.300 0.014 0.000 0.987 76 D CA 1.424 55.449 54.000 0.041 0.000 0.829 76 D CB -0.261 40.553 40.800 0.023 0.000 0.961 76 D HN 0.236 nan 8.370 nan 0.000 0.460 77 A N -0.045 122.771 122.820 -0.006 0.000 1.969 77 A HA -0.065 4.242 4.320 -0.021 0.000 0.218 77 A C 2.320 179.901 177.584 -0.005 0.000 1.169 77 A CA 0.935 52.950 52.037 -0.036 0.000 0.635 77 A CB -0.692 18.248 19.000 -0.101 0.000 0.810 77 A HN 0.387 nan 8.150 nan 0.000 0.445 78 I N -0.239 120.351 120.570 0.032 0.000 2.202 78 I HA -0.264 3.894 4.170 -0.021 0.000 0.242 78 I C 2.971 179.115 176.117 0.045 0.000 1.091 78 I CA 1.063 62.394 61.300 0.053 0.000 1.368 78 I CB -0.383 37.671 38.000 0.090 0.000 1.058 78 I HN 0.336 nan 8.210 nan 0.000 0.410 79 A N 0.821 123.668 122.820 0.044 0.000 1.978 79 A HA -0.214 4.094 4.320 -0.021 0.000 0.220 79 A C 2.315 179.913 177.584 0.023 0.000 1.170 79 A CA 1.575 53.633 52.037 0.035 0.000 0.636 79 A CB -0.618 18.403 19.000 0.035 0.000 0.810 79 A HN 0.358 nan 8.150 nan 0.000 0.448 80 R N -1.557 118.952 120.500 0.015 0.000 2.307 80 R HA 0.142 4.469 4.340 -0.021 0.000 0.199 80 R C 1.348 177.656 176.300 0.013 0.000 1.000 80 R CA 0.555 56.659 56.100 0.007 0.000 1.023 80 R CB -0.207 30.089 30.300 -0.007 0.000 0.908 80 R HN 0.728 nan 8.270 nan 0.000 0.473 81 G N 0.921 109.735 108.800 0.023 0.000 2.143 81 G HA2 -0.313 3.635 3.960 -0.021 0.000 0.248 81 G HA3 -0.313 3.635 3.960 -0.021 0.000 0.248 81 G C 0.520 175.444 174.900 0.041 0.000 0.991 81 G CA 0.530 45.651 45.100 0.033 0.000 0.689 81 G HN 0.448 nan 8.290 nan 0.000 0.522 82 E N -0.588 119.628 120.200 0.028 0.000 2.158 82 E HA 0.243 4.581 4.350 -0.021 0.000 0.191 82 E C 1.541 178.183 176.600 0.071 0.000 0.982 82 E CA 1.177 57.597 56.400 0.033 0.000 0.823 82 E CB 0.178 29.870 29.700 -0.013 0.000 0.766 82 E HN 0.914 nan 8.360 nan 0.000 0.468 83 I N -2.936 117.654 120.570 0.033 0.000 3.191 83 I HA 0.490 4.647 4.170 -0.021 0.000 0.313 83 I C -1.449 174.721 176.117 0.087 0.000 1.193 83 I CA -1.221 60.105 61.300 0.044 0.000 0.968 83 I CB 2.337 40.185 38.000 -0.253 0.000 1.262 83 I HN -0.357 nan 8.210 nan 0.000 0.456 84 K N 2.470 122.954 120.400 0.141 0.000 2.427 84 K HA 0.490 4.797 4.320 -0.021 0.000 0.252 84 K C 0.040 176.718 176.600 0.131 0.000 0.931 84 K CA -0.776 55.586 56.287 0.124 0.000 0.793 84 K CB 2.930 35.505 32.500 0.124 0.000 1.211 84 K HN 0.625 nan 8.250 nan 0.000 0.426 85 L N 1.025 122.308 121.223 0.101 0.000 2.265 85 L HA -0.162 4.165 4.340 -0.021 0.000 0.215 85 L C 1.922 178.825 176.870 0.056 0.000 1.117 85 L CA 1.328 56.210 54.840 0.069 0.000 0.782 85 L CB -0.251 41.801 42.059 -0.011 0.000 0.914 85 L HN 0.686 nan 8.230 nan 0.000 0.441 86 S N -2.801 112.942 115.700 0.073 0.000 2.603 86 S HA 0.023 4.480 4.470 -0.021 0.000 0.220 86 S C 0.531 175.194 174.600 0.106 0.000 0.967 86 S CA -0.346 57.894 58.200 0.066 0.000 0.920 86 S CB -0.317 62.919 63.200 0.061 0.000 0.773 86 S HN 0.203 nan 8.310 nan 0.000 0.529 87 D N 3.822 124.317 120.400 0.159 0.000 2.345 87 D HA 0.357 4.984 4.640 -0.021 0.000 0.247 87 D C -2.616 173.821 176.300 0.228 0.000 1.108 87 D CA -1.672 52.452 54.000 0.207 0.000 0.894 87 D CB 0.816 41.834 40.800 0.363 0.000 1.203 87 D HN 0.147 nan 8.370 nan 0.000 0.430 88 P HA 0.065 nan 4.420 nan 0.000 0.271 88 P C 0.752 178.214 177.300 0.269 0.000 1.218 88 P CA -0.143 63.086 63.100 0.215 0.000 0.780 88 P CB 0.577 32.370 31.700 0.156 0.000 0.901 89 T N 0.576 115.321 114.554 0.318 0.000 2.759 89 T HA -0.162 4.175 4.350 -0.021 0.000 0.269 89 T C 1.659 176.509 174.700 0.249 0.000 1.042 89 T CA 2.389 64.682 62.100 0.321 0.000 1.140 89 T CB -1.030 68.054 68.868 0.360 0.000 0.864 89 T HN 0.633 nan 8.240 nan 0.000 0.455 90 T N 0.487 115.150 114.554 0.181 0.000 2.929 90 T HA -0.058 4.279 4.350 -0.021 0.000 0.271 90 T C 1.770 176.493 174.700 0.039 0.000 1.085 90 T CA 1.182 63.339 62.100 0.095 0.000 1.125 90 T CB -0.277 68.636 68.868 0.074 0.000 0.874 90 T HN 0.406 nan 8.240 nan 0.000 0.494 91 K N 0.292 120.676 120.400 -0.027 0.000 2.147 91 K HA -0.113 4.194 4.320 -0.021 0.000 0.205 91 K C 1.106 177.436 176.600 -0.451 0.000 1.049 91 K CA 1.308 57.423 56.287 -0.286 0.000 0.936 91 K CB -0.207 32.003 32.500 -0.483 0.000 0.722 91 K HN 0.579 nan 8.250 nan 0.000 0.446 92 Y N -2.624 117.716 120.300 0.068 0.000 2.458 92 Y HA 0.136 4.674 4.550 -0.021 0.000 0.256 92 Y C 0.010 175.963 175.900 0.088 0.000 1.159 92 Y CA -0.619 57.502 58.100 0.036 0.000 1.261 92 Y CB 0.663 39.111 38.460 -0.020 0.000 1.119 92 Y HN 0.118 nan 8.280 nan 0.000 0.524 93 W N 3.206 124.504 121.300 -0.003 0.000 1.851 93 W HA 0.364 5.011 4.660 -0.022 0.000 0.303 93 W C -2.452 174.016 176.519 -0.085 0.000 0.969 93 W CA -3.258 54.049 57.345 -0.063 0.000 1.537 93 W CB 0.854 30.233 29.460 -0.134 0.000 1.682 93 W HN -0.176 nan 8.180 nan 0.000 0.367 94 P HA -0.182 nan 4.420 nan 0.000 0.225 94 P C 0.769 178.033 177.300 -0.060 0.000 1.148 94 P CA 1.615 64.728 63.100 0.022 0.000 0.779 94 P CB 0.515 32.231 31.700 0.027 0.000 0.780 95 E N -0.527 119.613 120.200 -0.101 0.000 2.347 95 E HA -0.043 4.294 4.350 -0.021 0.000 0.196 95 E C 0.788 177.132 176.600 -0.427 0.000 1.008 95 E CA 0.204 56.473 56.400 -0.219 0.000 0.852 95 E CB -0.709 28.897 29.700 -0.157 0.000 0.783 95 E HN 0.120 nan 8.360 nan 0.000 0.505 96 L N 1.784 122.644 121.223 -0.604 0.000 2.384 96 L HA 0.079 4.406 4.340 -0.021 0.000 0.258 96 L C 0.953 177.642 176.870 -0.302 0.000 1.266 96 L CA 0.438 54.875 54.840 -0.672 0.000 1.162 96 L CB -0.443 41.050 42.059 -0.943 0.000 1.375 96 L HN 0.055 nan 8.230 nan 0.000 0.420 97 T N -0.745 113.701 114.554 -0.180 0.000 3.081 97 T HA 0.271 4.608 4.350 -0.021 0.000 0.255 97 T C 0.950 175.670 174.700 0.033 0.000 1.113 97 T CA 0.239 62.308 62.100 -0.051 0.000 1.082 97 T CB -0.093 68.746 68.868 -0.048 0.000 0.939 97 T HN 0.526 nan 8.240 nan 0.000 0.506 98 A N 1.794 124.660 122.820 0.077 0.000 2.540 98 A HA 0.265 4.572 4.320 -0.021 0.000 0.239 98 A C 1.287 178.995 177.584 0.207 0.000 1.061 98 A CA -0.277 51.852 52.037 0.153 0.000 0.758 98 A CB 0.184 19.315 19.000 0.218 0.000 0.991 98 A HN 0.511 nan 8.150 nan 0.000 0.502 99 K N 1.072 121.532 120.400 0.100 0.000 2.280 99 K HA -0.163 4.144 4.320 -0.021 0.000 0.202 99 K C 1.940 178.562 176.600 0.037 0.000 1.047 99 K CA 1.332 57.661 56.287 0.069 0.000 0.942 99 K CB 0.045 32.557 32.500 0.020 0.000 0.739 99 K HN 0.898 nan 8.250 nan 0.000 0.457 100 Q N 0.001 119.784 119.800 -0.029 0.000 2.364 100 Q HA -0.175 4.153 4.340 -0.021 0.000 0.207 100 Q C 0.991 176.843 176.000 -0.247 0.000 0.970 100 Q CA 1.230 56.904 55.803 -0.214 0.000 0.888 100 Q CB -0.365 28.114 28.738 -0.430 0.000 0.951 100 Q HN 0.482 nan 8.270 nan 0.000 0.469 101 W N 2.218 123.553 121.300 0.058 0.000 2.905 101 W HA 0.155 4.802 4.660 -0.022 0.000 0.251 101 W C 0.089 176.669 176.519 0.101 0.000 1.305 101 W CA -0.368 57.048 57.345 0.118 0.000 1.465 101 W CB -0.043 29.479 29.460 0.104 0.000 1.122 101 W HN 0.100 nan 8.180 nan 0.000 0.659 102 N N 0.576 119.394 118.700 0.196 0.000 2.447 102 N HA 0.263 4.990 4.740 -0.021 0.000 0.263 102 N C 1.096 176.687 175.510 0.134 0.000 1.226 102 N CA 0.860 54.003 53.050 0.155 0.000 0.906 102 N CB 0.415 38.959 38.487 0.096 0.000 1.060 102 N HN 0.171 nan 8.380 nan 0.000 0.468 103 G N 2.135 111.040 108.800 0.174 0.000 2.194 103 G HA2 -0.265 3.683 3.960 -0.021 0.000 0.236 103 G HA3 -0.265 3.683 3.960 -0.021 0.000 0.236 103 G C 0.125 175.193 174.900 0.280 0.000 0.987 103 G CA -0.511 44.703 45.100 0.189 0.000 0.635 103 G HN 0.536 nan 8.290 nan 0.000 0.520 104 I N 3.120 123.872 120.570 0.303 0.000 2.301 104 I HA 0.374 4.531 4.170 -0.021 0.000 0.292 104 I C 1.202 177.612 176.117 0.488 0.000 1.046 104 I CA 0.211 61.767 61.300 0.428 0.000 1.282 104 I CB 1.017 39.198 38.000 0.303 0.000 1.409 104 I HN 0.311 nan 8.210 nan 0.000 0.484 105 T N 3.099 117.964 114.554 0.518 0.000 2.936 105 T HA 0.438 4.776 4.350 -0.021 0.000 0.282 105 T C 1.257 176.084 174.700 0.211 0.000 1.003 105 T CA -0.875 61.370 62.100 0.242 0.000 1.005 105 T CB 1.532 70.415 68.868 0.025 0.000 1.097 105 T HN 0.415 nan 8.240 nan 0.000 0.532 106 L N 0.395 121.737 121.223 0.198 0.000 2.127 106 L HA -0.040 4.287 4.340 -0.021 0.000 0.211 106 L C 2.546 179.442 176.870 0.044 0.000 1.089 106 L CA 0.981 55.956 54.840 0.226 0.000 0.757 106 L CB -0.791 41.437 42.059 0.281 0.000 0.899 106 L HN 0.622 nan 8.230 nan 0.000 0.434 107 L N -0.409 120.771 121.223 -0.071 0.000 2.042 107 L HA -0.252 4.075 4.340 -0.021 0.000 0.210 107 L C 2.390 179.206 176.870 -0.091 0.000 1.076 107 L CA 1.933 56.656 54.840 -0.195 0.000 0.749 107 L CB -0.592 41.359 42.059 -0.181 0.000 0.893 107 L HN 0.227 nan 8.230 nan 0.000 0.432 108 H N -1.045 118.091 119.070 0.110 0.000 2.353 108 H HA -0.138 4.405 4.556 -0.021 0.000 0.300 108 H C 2.228 177.553 175.328 -0.006 0.000 1.090 108 H CA 1.730 57.830 56.048 0.087 0.000 1.327 108 H CB -0.152 29.685 29.762 0.126 0.000 1.383 108 H HN 0.323 nan 8.280 nan 0.000 0.508 109 L N 0.067 121.375 121.223 0.142 0.000 2.056 109 L HA -0.148 4.180 4.340 -0.021 0.000 0.207 109 L C 2.798 179.590 176.870 -0.131 0.000 1.078 109 L CA 0.796 55.685 54.840 0.082 0.000 0.749 109 L CB -0.467 41.710 42.059 0.198 0.000 0.901 109 L HN 0.345 nan 8.230 nan 0.000 0.433 110 A N -0.242 122.340 122.820 -0.395 0.000 2.019 110 A HA -0.157 4.151 4.320 -0.021 0.000 0.219 110 A C 2.069 179.227 177.584 -0.710 0.000 1.164 110 A CA 2.009 53.563 52.037 -0.805 0.000 0.644 110 A CB -0.654 17.458 19.000 -1.479 0.000 0.805 110 A HN 0.520 nan 8.150 nan 0.000 0.449 111 T N -6.368 107.877 114.554 -0.515 0.000 3.129 111 T HA 0.330 4.667 4.350 -0.021 0.000 0.267 111 T C 0.279 174.729 174.700 -0.416 0.000 1.018 111 T CA 0.241 62.051 62.100 -0.484 0.000 0.903 111 T CB -0.778 68.112 68.868 0.036 0.000 1.067 111 T HN 0.698 nan 8.240 nan 0.000 0.549 112 Y N 0.890 121.180 120.300 -0.017 0.000 4.272 112 Y HA -0.277 4.260 4.550 -0.021 0.000 0.232 112 Y C 1.159 177.028 175.900 -0.052 0.000 1.149 112 Y CA 0.534 58.624 58.100 -0.017 0.000 1.961 112 Y CB -2.953 35.520 38.460 0.021 0.000 1.611 112 Y HN 0.584 nan 8.280 nan 0.000 0.682 113 T N -4.114 110.424 114.554 -0.027 0.000 3.215 113 T HA 0.656 4.994 4.350 -0.021 0.000 0.271 113 T C 1.367 176.027 174.700 -0.067 0.000 1.012 113 T CA 0.144 62.150 62.100 -0.156 0.000 0.899 113 T CB 0.802 69.296 68.868 -0.623 0.000 1.089 113 T HN 0.486 nan 8.240 nan 0.000 0.552 114 A N 1.323 124.170 122.820 0.045 0.000 2.121 114 A HA 0.555 4.862 4.320 -0.021 0.000 0.218 114 A C 1.910 179.564 177.584 0.116 0.000 1.154 114 A CA 0.696 52.749 52.037 0.026 0.000 0.679 114 A CB -0.790 18.227 19.000 0.027 0.000 0.795 114 A HN 1.434 nan 8.150 nan 0.000 0.458 115 G N -3.296 105.650 108.800 0.243 0.000 2.157 115 G HA2 0.409 4.356 3.960 -0.021 0.000 0.114 115 G HA3 0.409 4.356 3.960 -0.021 0.000 0.114 115 G C 0.960 176.024 174.900 0.273 0.000 1.041 115 G CA 0.345 45.654 45.100 0.348 0.000 0.714 115 G HN 1.969 nan 8.290 nan 0.000 0.492 116 G N -0.702 108.282 108.800 0.307 0.000 2.173 116 G HA2 -0.086 3.862 3.960 -0.021 0.000 0.174 116 G HA3 -0.086 3.862 3.960 -0.021 0.000 0.174 116 G C 0.383 175.413 174.900 0.217 0.000 1.025 116 G CA -0.019 45.088 45.100 0.012 0.000 0.706 116 G HN 1.179 nan 8.290 nan 0.000 0.499 117 L N 1.761 122.993 121.223 0.014 0.000 2.485 117 L HA 0.280 4.607 4.340 -0.021 0.000 0.275 117 L C -0.731 176.104 176.870 -0.059 0.000 1.207 117 L CA -1.303 53.298 54.840 -0.398 0.000 0.855 117 L CB 0.487 42.272 42.059 -0.458 0.000 1.114 117 L HN 0.129 nan 8.230 nan 0.000 0.485 118 P HA -0.023 nan 4.420 nan 0.000 0.274 118 P C 0.464 177.793 177.300 0.047 0.000 1.237 118 P CA -0.547 62.600 63.100 0.079 0.000 0.793 118 P CB 1.119 32.915 31.700 0.159 0.000 0.977 119 L N 1.426 122.653 121.223 0.007 0.000 2.012 119 L HA -0.125 4.202 4.340 -0.021 0.000 0.210 119 L C 0.855 177.713 176.870 -0.021 0.000 1.073 119 L CA 2.087 56.867 54.840 -0.100 0.000 0.748 119 L CB -0.999 41.003 42.059 -0.095 0.000 0.891 119 L HN 0.434 nan 8.230 nan 0.000 0.431 120 Q N -0.908 118.934 119.800 0.069 0.000 2.312 120 Q HA 0.501 4.828 4.340 -0.021 0.000 0.263 120 Q C -0.902 175.107 176.000 0.014 0.000 0.995 120 Q CA -0.718 55.153 55.803 0.114 0.000 0.853 120 Q CB 2.470 31.257 28.738 0.082 0.000 1.300 120 Q HN -0.018 nan 8.270 nan 0.000 0.448 121 V N 3.920 123.800 119.914 -0.057 0.000 2.530 121 V HA 0.230 4.337 4.120 -0.021 0.000 0.282 121 V C -2.042 173.872 176.094 -0.301 0.000 1.048 121 V CA -1.513 60.554 62.300 -0.387 0.000 0.997 121 V CB 0.726 32.350 31.823 -0.332 0.000 0.987 121 V HN 0.684 nan 8.190 nan 0.000 0.477 122 P HA 0.119 nan 4.420 nan 0.000 0.269 122 P C 0.253 177.466 177.300 -0.146 0.000 1.209 122 P CA -0.184 62.802 63.100 -0.190 0.000 0.776 122 P CB 0.527 32.136 31.700 -0.152 0.000 0.876 123 D N 1.354 121.712 120.400 -0.069 0.000 2.182 123 D HA -0.195 4.432 4.640 -0.021 0.000 0.201 123 D C 1.566 177.841 176.300 -0.042 0.000 0.986 123 D CA 1.300 55.275 54.000 -0.041 0.000 0.847 123 D CB -0.241 40.550 40.800 -0.015 0.000 0.942 123 D HN 0.656 nan 8.370 nan 0.000 0.467 124 E N 0.346 120.520 120.200 -0.043 0.000 2.338 124 E HA -0.067 4.270 4.350 -0.021 0.000 0.197 124 E C 0.233 176.811 176.600 -0.036 0.000 1.007 124 E CA 0.323 56.707 56.400 -0.027 0.000 0.849 124 E CB 0.132 29.826 29.700 -0.010 0.000 0.774 124 E HN -0.032 nan 8.360 nan 0.000 0.506 125 V N 2.006 121.871 119.914 -0.083 0.000 2.389 125 V HA 0.090 4.197 4.120 -0.021 0.000 0.264 125 V C 0.487 176.547 176.094 -0.056 0.000 1.049 125 V CA 0.114 62.362 62.300 -0.086 0.000 0.932 125 V CB 0.988 32.683 31.823 -0.212 0.000 1.011 125 V HN 0.220 nan 8.190 nan 0.000 0.475 126 K N 2.153 122.543 120.400 -0.018 0.000 2.509 126 K HA 0.178 4.485 4.320 -0.021 0.000 0.205 126 K C 1.024 177.628 176.600 0.006 0.000 1.336 126 K CA 0.292 56.573 56.287 -0.010 0.000 0.912 126 K CB 0.315 32.813 32.500 -0.004 0.000 1.568 126 K HN 0.672 nan 8.250 nan 0.000 0.475 127 S N 0.777 116.490 115.700 0.021 0.000 2.634 127 S HA 0.035 4.493 4.470 -0.021 0.000 0.261 127 S C 1.353 175.989 174.600 0.060 0.000 1.271 127 S CA -0.070 58.150 58.200 0.033 0.000 0.985 127 S CB 1.391 64.612 63.200 0.036 0.000 0.968 127 S HN 0.270 nan 8.310 nan 0.000 0.568 128 S N 0.778 116.516 115.700 0.063 0.000 2.382 128 S HA -0.167 4.291 4.470 -0.021 0.000 0.228 128 S C 1.990 176.690 174.600 0.167 0.000 1.027 128 S CA 1.211 59.474 58.200 0.104 0.000 0.991 128 S CB -1.402 61.843 63.200 0.075 0.000 0.823 128 S HN 1.074 nan 8.310 nan 0.000 0.469 129 S N 1.916 117.689 115.700 0.121 0.000 2.406 129 S HA -0.101 4.357 4.470 -0.021 0.000 0.228 129 S C 1.404 176.078 174.600 0.125 0.000 1.020 129 S CA 0.996 59.269 58.200 0.121 0.000 0.965 129 S CB -0.634 62.614 63.200 0.079 0.000 0.798 129 S HN 0.435 nan 8.310 nan 0.000 0.488 130 D N 1.480 121.946 120.400 0.109 0.000 2.117 130 D HA 0.007 4.635 4.640 -0.021 0.000 0.198 130 D C 1.839 178.234 176.300 0.159 0.000 0.982 130 D CA 0.687 54.748 54.000 0.102 0.000 0.828 130 D CB -0.481 40.354 40.800 0.059 0.000 0.967 130 D HN 0.318 nan 8.370 nan 0.000 0.464 131 L N 0.579 121.926 121.223 0.206 0.000 2.046 131 L HA -0.098 4.229 4.340 -0.021 0.000 0.208 131 L C 2.148 179.313 176.870 0.493 0.000 1.077 131 L CA 1.105 56.149 54.840 0.339 0.000 0.747 131 L CB -0.658 41.623 42.059 0.370 0.000 0.896 131 L HN 0.014 nan 8.230 nan 0.000 0.432 132 L N -0.317 121.156 121.223 0.417 0.000 2.012 132 L HA -0.222 4.106 4.340 -0.021 0.000 0.210 132 L C 2.719 179.618 176.870 0.049 0.000 1.073 132 L CA 1.961 56.867 54.840 0.111 0.000 0.748 132 L CB -0.697 41.382 42.059 0.033 0.000 0.891 132 L HN 0.309 nan 8.230 nan 0.000 0.431 133 R N -1.511 119.054 120.500 0.108 0.000 2.081 133 R HA -0.244 4.083 4.340 -0.021 0.000 0.235 133 R C 2.339 178.717 176.300 0.130 0.000 1.131 133 R CA 1.910 58.063 56.100 0.089 0.000 0.960 133 R CB -0.612 29.744 30.300 0.093 0.000 0.856 133 R HN 0.452 nan 8.270 nan 0.000 0.436 134 F N 0.303 120.256 119.950 0.005 0.000 2.069 134 F HA -0.243 4.273 4.527 -0.020 0.000 0.298 134 F C 1.429 177.229 175.800 -0.001 0.000 1.113 134 F CA 1.584 59.549 58.000 -0.059 0.000 1.214 134 F CB -0.602 38.273 39.000 -0.209 0.000 0.978 134 F HN 0.020 nan 8.300 nan 0.000 0.474 135 Y N 0.506 120.787 120.300 -0.031 0.000 2.293 135 Y HA -0.153 4.385 4.550 -0.021 0.000 0.291 135 Y C 2.624 178.666 175.900 0.237 0.000 1.137 135 Y CA 1.403 59.515 58.100 0.020 0.000 1.202 135 Y CB -0.917 37.523 38.460 -0.033 0.000 0.990 135 Y HN 0.156 nan 8.280 nan 0.000 0.537 136 Q N 0.092 119.989 119.800 0.160 0.000 2.119 136 Q HA -0.165 4.162 4.340 -0.021 0.000 0.201 136 Q C 1.476 177.582 176.000 0.178 0.000 0.972 136 Q CA 1.444 57.337 55.803 0.151 0.000 0.847 136 Q CB -0.523 28.217 28.738 0.003 0.000 0.903 136 Q HN 0.666 nan 8.270 nan 0.000 0.433 137 N N -0.642 118.120 118.700 0.104 0.000 2.446 137 N HA -0.077 4.650 4.740 -0.021 0.000 0.179 137 N C 0.071 175.602 175.510 0.034 0.000 1.054 137 N CA -0.336 52.745 53.050 0.052 0.000 0.905 137 N CB 0.065 38.577 38.487 0.042 0.000 0.973 137 N HN 0.175 nan 8.380 nan 0.000 0.448 138 W N 2.978 124.188 121.300 -0.150 0.000 2.264 138 W HA 0.019 4.666 4.660 -0.021 0.000 0.331 138 W C -0.596 175.824 176.519 -0.164 0.000 1.364 138 W CA -0.057 57.160 57.345 -0.213 0.000 1.253 138 W CB 0.500 29.784 29.460 -0.294 0.000 1.215 138 W HN -0.045 nan 8.180 nan 0.000 0.561 139 Q N 8.801 128.068 119.800 -0.890 0.000 2.368 139 Q HA 0.296 4.624 4.340 -0.021 0.000 0.263 139 Q C -2.047 173.146 176.000 -1.345 0.000 1.009 139 Q CA -2.156 53.071 55.803 -0.961 0.000 0.818 139 Q CB 1.038 29.480 28.738 -0.494 0.000 1.239 139 Q HN 0.388 nan 8.270 nan 0.000 0.464 140 P HA 0.051 nan 4.420 nan 0.000 0.268 140 P C -0.103 176.778 177.300 -0.699 0.000 1.205 140 P CA 0.083 62.481 63.100 -1.169 0.000 0.771 140 P CB 1.011 32.132 31.700 -0.966 0.000 0.858 141 A N 3.087 125.462 122.820 -0.741 0.000 2.021 141 A HA 0.087 4.394 4.320 -0.021 0.000 0.216 141 A C 0.392 177.595 177.584 -0.635 0.000 1.163 141 A CA 0.652 52.193 52.037 -0.827 0.000 0.676 141 A CB -0.222 17.968 19.000 -1.351 0.000 0.818 141 A HN 0.590 nan 8.150 nan 0.000 0.453 142 W N -2.487 118.749 121.300 -0.108 0.000 3.029 142 W HA 0.687 5.335 4.660 -0.021 0.000 0.339 142 W C 0.058 176.507 176.519 -0.118 0.000 1.198 142 W CA -1.479 55.810 57.345 -0.093 0.000 1.148 142 W CB 0.801 30.224 29.460 -0.062 0.000 1.451 142 W HN 0.132 nan 8.180 nan 0.000 0.564 143 A N 3.433 126.340 122.820 0.146 0.000 2.425 143 A HA 0.493 4.800 4.320 -0.021 0.000 0.242 143 A C -1.975 175.612 177.584 0.005 0.000 1.077 143 A CA -0.840 51.216 52.037 0.031 0.000 0.781 143 A CB -0.770 18.247 19.000 0.029 0.000 1.020 143 A HN 0.206 nan 8.150 nan 0.000 0.494 144 P HA 0.220 nan 4.420 nan 0.000 0.269 144 P C 0.698 177.848 177.300 -0.250 0.000 1.209 144 P CA 1.389 64.306 63.100 -0.306 0.000 0.776 144 P CB 0.592 32.003 31.700 -0.482 0.000 0.876 145 G N 1.848 110.443 108.800 -0.342 0.000 2.198 145 G HA2 -0.268 3.680 3.960 -0.021 0.000 0.260 145 G HA3 -0.268 3.680 3.960 -0.021 0.000 0.260 145 G C 0.622 175.479 174.900 -0.072 0.000 1.025 145 G CA 0.760 45.813 45.100 -0.079 0.000 0.769 145 G HN 0.757 nan 8.290 nan 0.000 0.507 146 T N -4.625 109.847 114.554 -0.137 0.000 3.019 146 T HA 0.441 4.778 4.350 -0.021 0.000 0.247 146 T C 0.712 175.262 174.700 -0.250 0.000 0.992 146 T CA 0.923 62.953 62.100 -0.117 0.000 1.036 146 T CB 0.568 69.394 68.868 -0.070 0.000 1.063 146 T HN 0.483 nan 8.240 nan 0.000 0.476 147 Q N 0.409 120.014 119.800 -0.324 0.000 2.389 147 Q HA 0.526 4.854 4.340 -0.021 0.000 0.277 147 Q C -1.411 174.419 176.000 -0.284 0.000 1.082 147 Q CA -0.885 54.642 55.803 -0.460 0.000 0.810 147 Q CB 3.194 31.287 28.738 -1.076 0.000 1.374 147 Q HN 0.238 nan 8.270 nan 0.000 0.422 148 R N 1.823 122.191 120.500 -0.220 0.000 2.312 148 R HA 0.528 4.855 4.340 -0.021 0.000 0.311 148 R C -1.525 174.813 176.300 0.063 0.000 1.004 148 R CA -0.522 55.549 56.100 -0.047 0.000 0.902 148 R CB 0.635 30.926 30.300 -0.014 0.000 1.073 148 R HN 0.475 nan 8.270 nan 0.000 0.457 149 L N 5.920 127.257 121.223 0.191 0.000 2.471 149 L HA 0.257 4.585 4.340 -0.021 0.000 0.263 149 L C -1.437 175.492 176.870 0.098 0.000 0.985 149 L CA -0.683 54.279 54.840 0.204 0.000 0.868 149 L CB 1.001 43.277 42.059 0.361 0.000 1.203 149 L HN 0.655 nan 8.230 nan 0.000 0.429 150 Y N 4.671 124.853 120.300 -0.196 0.000 2.895 150 Y HA 0.343 4.880 4.550 -0.022 0.000 0.334 150 Y C 0.068 175.727 175.900 -0.401 0.000 1.261 150 Y CA 0.997 58.736 58.100 -0.603 0.000 1.560 150 Y CB 0.457 38.616 38.460 -0.501 0.000 1.253 150 Y HN 0.837 nan 8.280 nan 0.000 0.582 151 A N 5.794 128.054 122.820 -0.933 0.000 2.513 151 A HA 0.318 4.625 4.320 -0.021 0.000 0.296 151 A C -0.379 176.998 177.584 -0.344 0.000 1.052 151 A CA -0.791 50.956 52.037 -0.482 0.000 0.714 151 A CB 0.574 19.521 19.000 -0.087 0.000 1.279 151 A HN 0.902 nan 8.150 nan 0.000 0.397 152 H N 1.525 120.503 119.070 -0.153 0.000 2.423 152 H HA -0.096 4.447 4.556 -0.021 0.000 0.297 152 H C 2.412 177.790 175.328 0.084 0.000 1.075 152 H CA 2.048 58.099 56.048 0.006 0.000 1.342 152 H CB -0.073 29.773 29.762 0.140 0.000 1.395 152 H HN 0.763 nan 8.280 nan 0.000 0.530 153 S N -0.435 115.398 115.700 0.222 0.000 2.481 153 S HA -0.071 4.386 4.470 -0.021 0.000 0.231 153 S C 2.257 177.044 174.600 0.311 0.000 0.996 153 S CA 0.935 59.316 58.200 0.301 0.000 0.942 153 S CB -0.002 63.401 63.200 0.338 0.000 0.768 153 S HN 0.251 nan 8.310 nan 0.000 0.520 154 S N 1.096 116.918 115.700 0.203 0.000 2.339 154 S HA 0.260 4.718 4.470 -0.021 0.000 0.213 154 S C 1.625 176.319 174.600 0.155 0.000 1.033 154 S CA 0.450 58.752 58.200 0.170 0.000 0.950 154 S CB -0.547 62.766 63.200 0.189 0.000 0.893 154 S HN 0.577 nan 8.310 nan 0.000 0.492 155 I N 1.281 121.952 120.570 0.169 0.000 2.676 155 I HA 0.033 4.190 4.170 -0.021 0.000 0.259 155 I C 2.047 178.262 176.117 0.163 0.000 1.194 155 I CA 1.028 62.412 61.300 0.141 0.000 1.473 155 I CB -0.579 37.488 38.000 0.113 0.000 1.096 155 I HN 0.479 nan 8.210 nan 0.000 0.443 156 G N 1.145 110.016 108.800 0.118 0.000 2.421 156 G HA2 -0.295 3.652 3.960 -0.021 0.000 0.216 156 G HA3 -0.295 3.652 3.960 -0.021 0.000 0.216 156 G C 1.518 176.385 174.900 -0.054 0.000 1.171 156 G CA 0.847 45.946 45.100 -0.002 0.000 0.775 156 G HN 0.386 nan 8.290 nan 0.000 0.543 157 L N -0.178 121.060 121.223 0.024 0.000 2.056 157 L HA 0.141 4.469 4.340 -0.021 0.000 0.207 157 L C 2.435 179.250 176.870 -0.092 0.000 1.078 157 L CA 1.521 56.307 54.840 -0.091 0.000 0.749 157 L CB -0.777 41.163 42.059 -0.198 0.000 0.901 157 L HN 0.234 nan 8.230 nan 0.000 0.433 158 F N 0.459 120.345 119.950 -0.107 0.000 2.091 158 F HA -0.117 4.397 4.527 -0.021 0.000 0.299 158 F C 2.148 177.882 175.800 -0.110 0.000 1.103 158 F CA 1.874 59.815 58.000 -0.100 0.000 1.228 158 F CB -1.024 37.931 39.000 -0.075 0.000 0.984 158 F HN 0.119 nan 8.300 nan 0.000 0.477 159 G N -0.381 108.286 108.800 -0.222 0.000 2.418 159 G HA2 -0.198 3.749 3.960 -0.021 0.000 0.217 159 G HA3 -0.198 3.749 3.960 -0.021 0.000 0.217 159 G C 1.811 176.544 174.900 -0.279 0.000 1.158 159 G CA 0.867 45.807 45.100 -0.266 0.000 0.771 159 G HN 0.658 nan 8.290 nan 0.000 0.545 160 A N 0.483 123.092 122.820 -0.352 0.000 1.898 160 A HA 0.149 4.456 4.320 -0.021 0.000 0.216 160 A C 2.419 179.817 177.584 -0.311 0.000 1.181 160 A CA 1.169 53.019 52.037 -0.313 0.000 0.620 160 A CB -0.339 18.447 19.000 -0.355 0.000 0.819 160 A HN 0.349 nan 8.150 nan 0.000 0.442 161 L N -0.940 120.063 121.223 -0.367 0.000 2.156 161 L HA -0.099 4.228 4.340 -0.021 0.000 0.208 161 L C 2.993 179.597 176.870 -0.445 0.000 1.095 161 L CA 0.839 55.463 54.840 -0.361 0.000 0.770 161 L CB -0.565 41.324 42.059 -0.284 0.000 0.914 161 L HN 0.418 nan 8.230 nan 0.000 0.439 162 A N 0.276 122.755 122.820 -0.569 0.000 2.019 162 A HA -0.125 4.182 4.320 -0.021 0.000 0.219 162 A C 2.079 179.442 177.584 -0.370 0.000 1.164 162 A CA 1.751 53.423 52.037 -0.609 0.000 0.644 162 A CB -0.638 17.838 19.000 -0.872 0.000 0.805 162 A HN 0.358 nan 8.150 nan 0.000 0.449 163 V N -3.717 116.045 119.914 -0.254 0.000 3.647 163 V HA 0.136 4.244 4.120 -0.021 0.000 0.279 163 V C 1.575 177.587 176.094 -0.136 0.000 1.314 163 V CA 0.935 63.134 62.300 -0.169 0.000 1.125 163 V CB -0.423 31.334 31.823 -0.111 0.000 0.907 163 V HN 0.394 nan 8.190 nan 0.000 0.434 164 K N 1.272 121.584 120.400 -0.147 0.000 2.026 164 K HA -0.044 4.263 4.320 -0.021 0.000 0.208 164 K C -0.107 176.473 176.600 -0.032 0.000 1.048 164 K CA 2.031 58.268 56.287 -0.083 0.000 0.929 164 K CB -1.280 31.186 32.500 -0.056 0.000 0.713 164 K HN 0.468 nan 8.250 nan 0.000 0.439 165 P HA -0.155 nan 4.420 nan 0.000 0.219 165 P C 1.310 178.602 177.300 -0.014 0.000 1.146 165 P CA 1.376 64.490 63.100 0.025 0.000 0.808 165 P CB 0.025 31.764 31.700 0.065 0.000 0.779 166 S N -1.382 114.290 115.700 -0.047 0.000 2.423 166 S HA 0.027 4.484 4.470 -0.021 0.000 0.231 166 S C 1.907 176.477 174.600 -0.051 0.000 1.014 166 S CA 1.177 59.343 58.200 -0.056 0.000 0.965 166 S CB -1.451 61.698 63.200 -0.086 0.000 0.785 166 S HN 0.287 nan 8.310 nan 0.000 0.495 167 G N 0.499 109.270 108.800 -0.049 0.000 2.179 167 G HA2 -0.225 3.722 3.960 -0.021 0.000 0.260 167 G HA3 -0.225 3.722 3.960 -0.021 0.000 0.260 167 G C -0.026 174.842 174.900 -0.054 0.000 0.977 167 G CA 0.480 45.553 45.100 -0.044 0.000 0.641 167 G HN 0.582 nan 8.290 nan 0.000 0.533 168 L N 1.496 122.677 121.223 -0.071 0.000 2.375 168 L HA 0.646 4.974 4.340 -0.021 0.000 0.268 168 L C 1.403 178.225 176.870 -0.081 0.000 1.058 168 L CA -0.381 54.411 54.840 -0.081 0.000 0.803 168 L CB 1.547 43.542 42.059 -0.107 0.000 1.212 168 L HN 0.364 nan 8.230 nan 0.000 0.451 169 S N 0.063 115.719 115.700 -0.073 0.000 2.593 169 S HA 0.059 4.516 4.470 -0.021 0.000 0.269 169 S C 0.833 175.400 174.600 -0.055 0.000 1.334 169 S CA -0.377 57.794 58.200 -0.047 0.000 1.015 169 S CB 0.476 63.653 63.200 -0.038 0.000 0.912 169 S HN 0.549 nan 8.310 nan 0.000 0.541 170 F N 1.201 121.057 119.950 -0.156 0.000 2.126 170 F HA -0.110 4.404 4.527 -0.021 0.000 0.299 170 F C 2.450 178.134 175.800 -0.192 0.000 1.096 170 F CA 2.234 60.125 58.000 -0.182 0.000 1.255 170 F CB -0.365 38.525 39.000 -0.182 0.000 0.997 170 F HN 0.941 nan 8.300 nan 0.000 0.479 171 E N -0.464 119.682 120.200 -0.090 0.000 2.072 171 E HA -0.294 4.043 4.350 -0.021 0.000 0.191 171 E C 2.198 178.645 176.600 -0.254 0.000 0.985 171 E CA 1.168 57.462 56.400 -0.175 0.000 0.801 171 E CB -0.253 29.428 29.700 -0.032 0.000 0.750 171 E HN 0.428 nan 8.360 nan 0.000 0.452 172 Q N 0.571 120.261 119.800 -0.183 0.000 2.124 172 Q HA -0.086 4.241 4.340 -0.021 0.000 0.202 172 Q C 1.811 177.667 176.000 -0.241 0.000 0.977 172 Q CA 1.932 57.634 55.803 -0.169 0.000 0.850 172 Q CB -0.421 28.249 28.738 -0.114 0.000 0.901 172 Q HN 0.351 nan 8.270 nan 0.000 0.429 173 A N -0.111 122.527 122.820 -0.303 0.000 1.873 173 A HA -0.167 4.140 4.320 -0.021 0.000 0.215 173 A C 2.085 179.391 177.584 -0.463 0.000 1.186 173 A CA 1.799 53.633 52.037 -0.338 0.000 0.616 173 A CB -0.653 18.139 19.000 -0.347 0.000 0.823 173 A HN 0.507 nan 8.150 nan 0.000 0.442 174 M N -0.084 119.096 119.600 -0.699 0.000 2.117 174 M HA -0.193 4.274 4.480 -0.021 0.000 0.262 174 M C 2.133 177.882 176.300 -0.917 0.000 1.065 174 M CA 1.959 56.707 55.300 -0.921 0.000 1.114 174 M CB -0.573 31.293 32.600 -1.224 0.000 1.361 174 M HN 0.534 nan 8.290 nan 0.000 0.408 175 Q N -1.447 117.979 119.800 -0.623 0.000 2.020 175 Q HA -0.149 4.178 4.340 -0.021 0.000 0.202 175 Q C 1.928 177.813 176.000 -0.192 0.000 0.982 175 Q CA 2.188 57.807 55.803 -0.305 0.000 0.838 175 Q CB -0.435 28.233 28.738 -0.118 0.000 0.899 175 Q HN 0.509 nan 8.270 nan 0.000 0.423 176 T N 0.399 114.838 114.554 -0.191 0.000 2.904 176 T HA -0.036 4.301 4.350 -0.021 0.000 0.267 176 T C 1.581 176.211 174.700 -0.117 0.000 1.059 176 T CA 0.967 62.992 62.100 -0.126 0.000 1.137 176 T CB 0.017 68.816 68.868 -0.115 0.000 0.879 176 T HN 0.196 nan 8.240 nan 0.000 0.467 177 R N -0.339 120.061 120.500 -0.168 0.000 2.282 177 R HA 0.279 4.606 4.340 -0.021 0.000 0.195 177 R C 1.508 177.759 176.300 -0.081 0.000 0.909 177 R CA 0.263 56.291 56.100 -0.120 0.000 1.039 177 R CB 0.464 30.681 30.300 -0.138 0.000 1.015 177 R HN 0.221 nan 8.270 nan 0.000 0.513 178 V N -0.949 118.885 119.914 -0.133 0.000 3.161 178 V HA 0.028 4.135 4.120 -0.021 0.000 0.221 178 V C 1.377 177.550 176.094 0.132 0.000 1.296 178 V CA 0.435 62.735 62.300 0.001 0.000 1.306 178 V CB -0.283 31.507 31.823 -0.056 0.000 1.171 178 V HN -0.033 nan 8.190 nan 0.000 0.513 179 F N 1.554 121.431 119.950 -0.121 0.000 2.051 179 F HA -0.162 4.352 4.527 -0.021 0.000 0.296 179 F C 2.632 178.354 175.800 -0.130 0.000 1.122 179 F CA 1.634 59.528 58.000 -0.177 0.000 1.201 179 F CB -1.300 37.515 39.000 -0.309 0.000 0.978 179 F HN 0.177 nan 8.300 nan 0.000 0.472 180 Q N -0.149 119.702 119.800 0.085 0.000 2.030 180 Q HA -0.177 4.150 4.340 -0.021 0.000 0.204 180 Q C -0.251 175.760 176.000 0.019 0.000 0.986 180 Q CA 2.077 57.887 55.803 0.011 0.000 0.843 180 Q CB -1.560 27.169 28.738 -0.016 0.000 0.904 180 Q HN 0.263 nan 8.270 nan 0.000 0.420 181 P HA -0.161 nan 4.420 nan 0.000 0.216 181 P C 0.600 177.933 177.300 0.055 0.000 1.150 181 P CA 1.256 64.376 63.100 0.034 0.000 0.837 181 P CB 0.034 31.756 31.700 0.037 0.000 0.786 182 L N -1.499 119.781 121.223 0.095 0.000 2.611 182 L HA 0.162 4.489 4.340 -0.021 0.000 0.229 182 L C 0.397 177.313 176.870 0.076 0.000 1.137 182 L CA 0.064 54.974 54.840 0.116 0.000 0.901 182 L CB -0.692 41.505 42.059 0.231 0.000 1.098 182 L HN -0.041 nan 8.230 nan 0.000 0.456 183 K N 0.770 121.190 120.400 0.033 0.000 3.071 183 K HA -0.170 4.138 4.320 -0.021 0.000 0.265 183 K C -0.253 176.323 176.600 -0.041 0.000 1.060 183 K CA 0.424 56.707 56.287 -0.007 0.000 0.767 183 K CB -1.718 30.785 32.500 0.006 0.000 1.241 183 K HN 0.336 nan 8.250 nan 0.000 0.486 184 L N 1.294 122.467 121.223 -0.083 0.000 2.389 184 L HA 0.144 4.471 4.340 -0.021 0.000 0.265 184 L C 0.963 177.580 176.870 -0.422 0.000 1.167 184 L CA -0.469 54.240 54.840 -0.218 0.000 1.045 184 L CB 0.151 42.048 42.059 -0.270 0.000 1.351 184 L HN 0.167 nan 8.230 nan 0.000 0.419 185 N N 0.104 118.593 118.700 -0.352 0.000 2.398 185 N HA -0.015 4.713 4.740 -0.021 0.000 0.188 185 N C 0.288 175.161 175.510 -1.063 0.000 1.122 185 N CA 0.510 53.217 53.050 -0.572 0.000 0.866 185 N CB 0.244 38.514 38.487 -0.362 0.000 0.970 185 N HN 0.568 nan 8.380 nan 0.000 0.462 186 H N -1.367 117.310 119.070 -0.655 0.000 2.651 186 H HA 0.299 4.842 4.556 -0.022 0.000 0.241 186 H C -0.642 174.091 175.328 -0.992 0.000 1.225 186 H CA -0.171 55.489 56.048 -0.647 0.000 0.942 186 H CB 0.462 30.125 29.762 -0.165 0.000 1.996 186 H HN -0.184 nan 8.280 nan 0.000 0.600 187 T N 0.576 114.236 114.554 -1.490 0.000 2.812 187 T HA 0.354 4.692 4.350 -0.021 0.000 0.282 187 T C -1.002 172.746 174.700 -1.587 0.000 0.990 187 T CA -0.611 60.660 62.100 -1.382 0.000 0.960 187 T CB 0.962 68.951 68.868 -1.466 0.000 0.948 187 T HN 0.272 nan 8.240 nan 0.000 0.438 188 W N 2.050 123.023 121.300 -0.545 0.000 3.022 188 W HA 0.583 5.232 4.660 -0.020 0.000 0.335 188 W C 0.609 176.990 176.519 -0.229 0.000 1.133 188 W CA -0.859 56.286 57.345 -0.333 0.000 1.219 188 W CB 1.019 30.293 29.460 -0.311 0.000 1.409 188 W HN 0.486 nan 8.180 nan 0.000 0.507 189 I N 1.577 122.236 120.570 0.149 0.000 2.585 189 I HA -0.032 4.125 4.170 -0.021 0.000 0.254 189 I C 0.267 176.386 176.117 0.004 0.000 1.129 189 I CA 0.855 62.190 61.300 0.058 0.000 1.455 189 I CB 0.024 38.072 38.000 0.080 0.000 1.111 189 I HN 0.322 nan 8.210 nan 0.000 0.433 190 N N 0.845 119.559 118.700 0.023 0.000 2.399 190 N HA 0.252 4.980 4.740 -0.021 0.000 0.280 190 N C -0.915 174.485 175.510 -0.184 0.000 1.008 190 N CA -0.291 52.713 53.050 -0.076 0.000 0.894 190 N CB 2.810 41.259 38.487 -0.063 0.000 1.273 190 N HN -0.241 nan 8.380 nan 0.000 0.486 191 V N 4.104 123.817 119.914 -0.335 0.000 2.446 191 V HA 0.142 4.249 4.120 -0.021 0.000 0.276 191 V C -1.762 173.999 176.094 -0.556 0.000 1.030 191 V CA -0.938 60.997 62.300 -0.609 0.000 1.033 191 V CB 0.151 31.561 31.823 -0.689 0.000 0.993 191 V HN 0.481 nan 8.190 nan 0.000 0.477 192 P HA 0.225 nan 4.420 nan 0.000 0.272 192 P C -2.071 175.001 177.300 -0.380 0.000 1.223 192 P CA -1.497 61.284 63.100 -0.533 0.000 0.784 192 P CB 0.150 31.451 31.700 -0.666 0.000 0.923 193 P HA -0.225 nan 4.420 nan 0.000 0.216 193 P C 1.169 178.382 177.300 -0.146 0.000 1.150 193 P CA 1.942 64.952 63.100 -0.150 0.000 0.843 193 P CB -0.334 31.305 31.700 -0.102 0.000 0.787 194 A N -0.360 122.356 122.820 -0.174 0.000 2.070 194 A HA -0.159 4.148 4.320 -0.021 0.000 0.220 194 A C 1.797 179.302 177.584 -0.131 0.000 1.159 194 A CA 1.413 53.373 52.037 -0.128 0.000 0.656 194 A CB -0.657 18.272 19.000 -0.118 0.000 0.800 194 A HN 0.110 nan 8.150 nan 0.000 0.453 195 E N -0.372 119.688 120.200 -0.233 0.000 2.481 195 E HA 0.026 4.363 4.350 -0.021 0.000 0.198 195 E C 1.181 177.700 176.600 -0.136 0.000 1.027 195 E CA 0.100 56.380 56.400 -0.200 0.000 0.900 195 E CB -0.113 29.329 29.700 -0.431 0.000 0.993 195 E HN 0.740 nan 8.360 nan 0.000 0.482 196 E N 1.450 121.584 120.200 -0.111 0.000 2.160 196 E HA -0.215 4.123 4.350 -0.021 0.000 0.195 196 E C 1.857 178.480 176.600 0.038 0.000 0.991 196 E CA 1.249 57.639 56.400 -0.016 0.000 0.810 196 E CB -0.172 29.528 29.700 0.001 0.000 0.742 196 E HN 0.286 nan 8.360 nan 0.000 0.466 197 K N 0.412 120.827 120.400 0.025 0.000 2.281 197 K HA -0.142 4.165 4.320 -0.021 0.000 0.203 197 K C 1.082 177.717 176.600 0.059 0.000 1.046 197 K CA 1.698 58.015 56.287 0.050 0.000 0.938 197 K CB -0.135 32.387 32.500 0.036 0.000 0.737 197 K HN 0.046 nan 8.250 nan 0.000 0.458 198 N N -0.596 118.133 118.700 0.049 0.000 2.236 198 N HA 0.019 4.747 4.740 -0.021 0.000 0.196 198 N C -0.927 174.630 175.510 0.079 0.000 1.114 198 N CA -0.411 52.672 53.050 0.054 0.000 0.859 198 N CB 0.309 38.824 38.487 0.047 0.000 0.982 198 N HN 0.211 nan 8.380 nan 0.000 0.493 199 Y N 2.151 122.389 120.300 -0.104 0.000 2.539 199 Y HA 0.350 4.889 4.550 -0.017 0.000 0.352 199 Y C 0.333 176.140 175.900 -0.155 0.000 1.004 199 Y CA -1.374 56.619 58.100 -0.178 0.000 1.278 199 Y CB 0.237 38.524 38.460 -0.289 0.000 1.136 199 Y HN -0.009 nan 8.280 nan 0.000 0.528 200 A N 6.075 128.962 122.820 0.112 0.000 2.448 200 A HA 0.023 4.331 4.320 -0.021 0.000 0.239 200 A C -1.117 176.466 177.584 -0.002 0.000 1.080 200 A CA -0.193 51.867 52.037 0.039 0.000 0.779 200 A CB 0.302 19.263 19.000 -0.065 0.000 1.026 200 A HN 0.929 nan 8.150 nan 0.000 0.499 201 W N 0.202 121.529 121.300 0.045 0.000 2.376 201 W HA 0.500 5.157 4.660 -0.006 0.000 0.322 201 W C 0.838 177.080 176.519 -0.462 0.000 1.160 201 W CA 0.471 57.658 57.345 -0.262 0.000 1.218 201 W CB 1.293 30.448 29.460 -0.507 0.000 1.205 201 W HN 0.932 nan 8.180 nan 0.000 0.559 202 G N 1.303 109.911 108.800 -0.321 0.000 2.476 202 G HA2 0.509 4.456 3.960 -0.021 0.000 0.286 202 G HA3 0.509 4.456 3.960 -0.021 0.000 0.286 202 G C -2.134 172.382 174.900 -0.641 0.000 1.177 202 G CA -0.442 44.194 45.100 -0.772 0.000 0.870 202 G HN 0.417 nan 8.290 nan 0.000 0.528 203 Y N -0.359 119.858 120.300 -0.138 0.000 2.361 203 Y HA 0.562 5.097 4.550 -0.024 0.000 0.337 203 Y C 0.413 176.309 175.900 -0.006 0.000 0.965 203 Y CA -0.811 57.265 58.100 -0.040 0.000 1.091 203 Y CB 2.367 40.809 38.460 -0.031 0.000 1.182 203 Y HN 0.514 nan 8.280 nan 0.000 0.450 204 R N 2.482 123.043 120.500 0.103 0.000 2.502 204 R HA 0.329 4.657 4.340 -0.021 0.000 0.300 204 R C -0.643 175.702 176.300 0.075 0.000 0.984 204 R CA -0.363 55.789 56.100 0.087 0.000 0.882 204 R CB 0.780 31.118 30.300 0.063 0.000 1.180 204 R HN 0.914 nan 8.270 nan 0.000 0.444 205 E N 2.615 122.858 120.200 0.072 0.000 2.476 205 E HA -0.254 4.084 4.350 -0.021 0.000 0.251 205 E C 0.498 177.130 176.600 0.054 0.000 1.130 205 E CA 0.849 57.279 56.400 0.051 0.000 0.736 205 E CB -1.036 28.686 29.700 0.036 0.000 1.298 205 E HN 1.183 nan 8.360 nan 0.000 0.400 206 G N -0.113 108.739 108.800 0.087 0.000 2.184 206 G HA2 -0.378 3.570 3.960 -0.021 0.000 0.264 206 G HA3 -0.378 3.570 3.960 -0.021 0.000 0.264 206 G C 0.159 175.145 174.900 0.143 0.000 0.975 206 G CA 0.945 46.102 45.100 0.097 0.000 0.642 206 G HN 0.265 nan 8.290 nan 0.000 0.536 207 K N 0.629 121.091 120.400 0.103 0.000 2.159 207 K HA 0.687 4.994 4.320 -0.021 0.000 0.266 207 K C 0.449 176.996 176.600 -0.089 0.000 0.975 207 K CA -0.059 56.239 56.287 0.018 0.000 0.865 207 K CB 1.800 34.285 32.500 -0.025 0.000 1.087 207 K HN 0.440 nan 8.250 nan 0.000 0.446 208 A N 2.467 125.126 122.820 -0.267 0.000 2.454 208 A HA 0.382 4.689 4.320 -0.021 0.000 0.260 208 A C -0.054 177.342 177.584 -0.313 0.000 1.106 208 A CA -0.348 51.324 52.037 -0.608 0.000 0.780 208 A CB -0.204 18.270 19.000 -0.876 0.000 1.044 208 A HN 0.555 nan 8.150 nan 0.000 0.498 209 V N 1.037 120.889 119.914 -0.104 0.000 3.087 209 V HA 0.687 4.795 4.120 -0.021 0.000 0.306 209 V C -0.806 175.396 176.094 0.180 0.000 1.187 209 V CA -0.825 61.526 62.300 0.085 0.000 0.999 209 V CB 1.257 33.112 31.823 0.053 0.000 1.049 209 V HN 0.963 nan 8.190 nan 0.000 0.431 210 H N 0.784 119.976 119.070 0.202 0.000 2.679 210 H HA 0.688 5.234 4.556 -0.017 0.000 0.367 210 H C -0.437 174.971 175.328 0.133 0.000 1.162 210 H CA -0.960 55.139 56.048 0.085 0.000 1.181 210 H CB 2.289 31.961 29.762 -0.150 0.000 1.693 210 H HN 0.812 nan 8.280 nan 0.000 0.538 211 V N 2.404 122.490 119.914 0.286 0.000 2.694 211 V HA -0.039 4.068 4.120 -0.021 0.000 0.306 211 V C -0.189 176.008 176.094 0.171 0.000 1.054 211 V CA 0.449 62.870 62.300 0.202 0.000 1.161 211 V CB 0.685 32.624 31.823 0.195 0.000 0.916 211 V HN 0.744 nan 8.190 nan 0.000 0.490 212 S N 7.325 123.109 115.700 0.141 0.000 2.586 212 S HA 0.485 4.942 4.470 -0.021 0.000 0.274 212 S C -2.295 172.377 174.600 0.121 0.000 1.281 212 S CA -0.698 57.571 58.200 0.115 0.000 1.035 212 S CB 1.179 64.430 63.200 0.085 0.000 0.962 212 S HN 0.815 nan 8.310 nan 0.000 0.512 213 P HA 0.433 nan 4.420 nan 0.000 0.268 213 P C -0.166 177.171 177.300 0.062 0.000 1.205 213 P CA -0.007 63.127 63.100 0.056 0.000 0.771 213 P CB 0.444 32.162 31.700 0.030 0.000 0.858 214 G N 0.303 109.129 108.800 0.043 0.000 2.698 214 G HA2 0.561 4.508 3.960 -0.021 0.000 0.293 214 G HA3 0.561 4.508 3.960 -0.021 0.000 0.293 214 G C -1.428 173.453 174.900 -0.031 0.000 1.437 214 G CA -0.539 44.587 45.100 0.044 0.000 0.852 214 G HN 0.538 nan 8.290 nan 0.000 0.499 215 A N 0.339 123.133 122.820 -0.042 0.000 2.511 215 A HA 0.559 4.866 4.320 -0.021 0.000 0.242 215 A C 1.373 178.892 177.584 -0.108 0.000 1.069 215 A CA 0.419 52.412 52.037 -0.073 0.000 0.763 215 A CB -0.353 18.604 19.000 -0.072 0.000 1.001 215 A HN 1.750 nan 8.150 nan 0.000 0.498 216 L N 0.371 121.498 121.223 -0.160 0.000 4.001 216 L HA -0.321 4.007 4.340 -0.021 0.000 0.413 216 L C 1.126 177.747 176.870 -0.414 0.000 1.185 216 L CA 0.664 55.356 54.840 -0.246 0.000 0.963 216 L CB -1.810 40.174 42.059 -0.125 0.000 1.976 216 L HN 0.998 nan 8.230 nan 0.000 0.939 217 D N 0.223 120.338 120.400 -0.475 0.000 2.097 217 D HA -0.129 4.499 4.640 -0.021 0.000 0.197 217 D C 1.987 177.851 176.300 -0.727 0.000 0.984 217 D CA 1.392 54.841 54.000 -0.918 0.000 0.826 217 D CB -0.141 40.311 40.800 -0.579 0.000 0.973 217 D HN 0.428 nan 8.370 nan 0.000 0.460 218 A N 0.871 123.440 122.820 -0.419 0.000 1.917 218 A HA -0.246 4.061 4.320 -0.021 0.000 0.219 218 A C 2.113 179.514 177.584 -0.305 0.000 1.182 218 A CA 2.077 53.961 52.037 -0.254 0.000 0.633 218 A CB -0.736 18.204 19.000 -0.099 0.000 0.819 218 A HN 0.228 nan 8.150 nan 0.000 0.448 219 E N -0.486 119.338 120.200 -0.627 0.000 2.208 219 E HA 0.124 4.461 4.350 -0.021 0.000 0.193 219 E C 1.911 178.366 176.600 -0.242 0.000 0.988 219 E CA 1.246 57.235 56.400 -0.686 0.000 0.828 219 E CB -0.214 28.977 29.700 -0.847 0.000 0.763 219 E HN 0.611 nan 8.360 nan 0.000 0.478 220 A N -0.533 122.122 122.820 -0.275 0.000 2.055 220 A HA 0.130 4.437 4.320 -0.021 0.000 0.205 220 A C 0.762 178.363 177.584 0.029 0.000 1.235 220 A CA 0.507 52.505 52.037 -0.066 0.000 0.822 220 A CB 0.089 19.101 19.000 0.020 0.000 0.903 220 A HN 0.386 nan 8.150 nan 0.000 0.473 221 Y N -4.232 116.027 120.300 -0.069 0.000 3.091 221 Y HA 0.448 4.985 4.550 -0.022 0.000 0.284 221 Y C 0.817 176.695 175.900 -0.037 0.000 1.048 221 Y CA -0.498 57.574 58.100 -0.047 0.000 1.290 221 Y CB -0.449 37.912 38.460 -0.164 0.000 1.331 221 Y HN 0.001 nan 8.280 nan 0.000 0.597 222 G N 0.814 109.526 108.800 -0.147 0.000 3.337 222 G HA2 0.382 4.330 3.960 -0.021 0.000 0.246 222 G HA3 0.382 4.330 3.960 -0.021 0.000 0.246 222 G C -0.275 174.592 174.900 -0.054 0.000 1.131 222 G CA 0.052 45.100 45.100 -0.086 0.000 0.773 222 G HN 0.109 nan 8.290 nan 0.000 0.544 223 V N 0.562 120.451 119.914 -0.041 0.000 2.607 223 V HA 0.400 4.507 4.120 -0.021 0.000 0.289 223 V C -0.228 175.784 176.094 -0.137 0.000 1.053 223 V CA -0.384 61.849 62.300 -0.111 0.000 0.996 223 V CB 1.464 33.165 31.823 -0.204 0.000 0.995 223 V HN 0.138 nan 8.190 nan 0.000 0.476 224 K N 2.363 122.646 120.400 -0.195 0.000 2.270 224 K HA 0.793 5.100 4.320 -0.021 0.000 0.255 224 K C -0.518 175.964 176.600 -0.197 0.000 0.936 224 K CA -0.187 55.979 56.287 -0.202 0.000 0.809 224 K CB 1.993 34.287 32.500 -0.344 0.000 1.131 224 K HN 0.703 nan 8.250 nan 0.000 0.427 225 S N 0.034 115.678 115.700 -0.093 0.000 2.625 225 S HA 0.615 5.072 4.470 -0.021 0.000 0.271 225 S C -1.189 173.462 174.600 0.084 0.000 1.161 225 S CA -0.722 57.420 58.200 -0.098 0.000 0.820 225 S CB 0.959 64.070 63.200 -0.148 0.000 1.137 225 S HN 0.686 nan 8.310 nan 0.000 0.470 226 T N 0.134 114.724 114.554 0.060 0.000 2.912 226 T HA 0.522 4.860 4.350 -0.021 0.000 0.280 226 T C 1.214 175.994 174.700 0.132 0.000 0.989 226 T CA -0.538 61.644 62.100 0.136 0.000 0.995 226 T CB 0.778 69.667 68.868 0.034 0.000 1.077 226 T HN 0.419 nan 8.240 nan 0.000 0.531 227 I N 0.692 121.347 120.570 0.141 0.000 2.493 227 I HA -0.028 4.129 4.170 -0.021 0.000 0.254 227 I C 2.304 178.495 176.117 0.124 0.000 1.160 227 I CA 1.369 62.754 61.300 0.142 0.000 1.445 227 I CB -0.633 37.463 38.000 0.159 0.000 1.086 227 I HN 0.808 nan 8.210 nan 0.000 0.433 228 E N -0.066 120.092 120.200 -0.070 0.000 2.047 228 E HA -0.215 4.122 4.350 -0.021 0.000 0.191 228 E C 1.666 178.317 176.600 0.085 0.000 0.987 228 E CA 1.411 57.770 56.400 -0.068 0.000 0.799 228 E CB -0.171 29.382 29.700 -0.245 0.000 0.752 228 E HN 0.457 nan 8.360 nan 0.000 0.449 229 D N 0.133 120.560 120.400 0.044 0.000 2.144 229 D HA -0.111 4.517 4.640 -0.021 0.000 0.199 229 D C 1.793 178.188 176.300 0.158 0.000 0.984 229 D CA 0.898 54.931 54.000 0.053 0.000 0.834 229 D CB 0.023 40.783 40.800 -0.067 0.000 0.955 229 D HN 0.066 nan 8.370 nan 0.000 0.465 230 M N 0.095 119.806 119.600 0.185 0.000 2.254 230 M HA 0.050 4.517 4.480 -0.021 0.000 0.265 230 M C 2.155 178.626 176.300 0.284 0.000 1.066 230 M CA 0.537 56.007 55.300 0.283 0.000 1.123 230 M CB -0.936 31.814 32.600 0.250 0.000 1.388 230 M HN -0.027 nan 8.290 nan 0.000 0.425 231 A N -0.093 122.875 122.820 0.247 0.000 1.930 231 A HA -0.170 4.137 4.320 -0.021 0.000 0.217 231 A C 2.376 180.038 177.584 0.129 0.000 1.175 231 A CA 1.667 53.818 52.037 0.189 0.000 0.627 231 A CB -0.646 18.512 19.000 0.264 0.000 0.815 231 A HN 0.454 nan 8.150 nan 0.000 0.443 232 R N -1.356 119.242 120.500 0.164 0.000 2.092 232 R HA -0.154 4.173 4.340 -0.021 0.000 0.231 232 R C 2.122 178.531 176.300 0.182 0.000 1.119 232 R CA 1.428 57.607 56.100 0.131 0.000 0.970 232 R CB -0.360 30.017 30.300 0.128 0.000 0.864 232 R HN 0.833 nan 8.270 nan 0.000 0.440 233 W N 0.363 121.683 121.300 0.032 0.000 2.358 233 W HA -0.185 4.463 4.660 -0.020 0.000 0.303 233 W C 1.382 177.847 176.519 -0.090 0.000 1.208 233 W CA 1.070 58.426 57.345 0.019 0.000 1.274 233 W CB -0.004 29.504 29.460 0.079 0.000 1.138 233 W HN -0.038 nan 8.180 nan 0.000 0.515 234 V N 1.376 121.235 119.914 -0.091 0.000 2.358 234 V HA -0.336 3.771 4.120 -0.021 0.000 0.246 234 V C 2.388 178.159 176.094 -0.539 0.000 1.047 234 V CA 2.223 64.259 62.300 -0.439 0.000 1.035 234 V CB -0.958 30.735 31.823 -0.217 0.000 0.658 234 V HN 0.243 nan 8.190 nan 0.000 0.452 235 Q N -0.312 119.320 119.800 -0.281 0.000 2.096 235 Q HA -0.183 4.144 4.340 -0.021 0.000 0.204 235 Q C 2.472 178.292 176.000 -0.299 0.000 0.982 235 Q CA 1.935 57.583 55.803 -0.258 0.000 0.850 235 Q CB -0.276 28.383 28.738 -0.132 0.000 0.901 235 Q HN 0.591 nan 8.270 nan 0.000 0.422 236 S N 0.865 116.404 115.700 -0.267 0.000 2.382 236 S HA -0.085 4.373 4.470 -0.021 0.000 0.228 236 S C 1.521 175.873 174.600 -0.412 0.000 1.027 236 S CA 0.904 58.954 58.200 -0.251 0.000 0.991 236 S CB -0.149 62.978 63.200 -0.122 0.000 0.823 236 S HN 0.377 nan 8.310 nan 0.000 0.469 237 N N 0.986 119.271 118.700 -0.692 0.000 2.376 237 N HA 0.143 4.870 4.740 -0.021 0.000 0.177 237 N C 1.566 176.609 175.510 -0.779 0.000 1.024 237 N CA 0.460 53.020 53.050 -0.816 0.000 0.893 237 N CB -0.095 37.672 38.487 -1.200 0.000 0.980 237 N HN 0.330 nan 8.380 nan 0.000 0.439 238 L N 0.577 121.314 121.223 -0.810 0.000 2.109 238 L HA -0.027 4.301 4.340 -0.021 0.000 0.207 238 L C 0.743 177.443 176.870 -0.284 0.000 1.086 238 L CA 1.116 55.647 54.840 -0.515 0.000 0.760 238 L CB 0.103 41.904 42.059 -0.430 0.000 0.910 238 L HN -0.089 nan 8.230 nan 0.000 0.437 239 K N -0.237 120.006 120.400 -0.262 0.000 2.842 239 K HA 0.206 4.513 4.320 -0.021 0.000 0.176 239 K C -1.875 174.635 176.600 -0.149 0.000 1.080 239 K CA -1.148 55.035 56.287 -0.172 0.000 0.954 239 K CB 1.274 33.688 32.500 -0.143 0.000 1.203 239 K HN -0.072 nan 8.250 nan 0.000 0.611 240 P HA -0.129 nan 4.420 nan 0.000 0.222 240 P C 1.014 178.272 177.300 -0.070 0.000 1.147 240 P CA 0.808 63.843 63.100 -0.108 0.000 0.790 240 P CB 0.295 31.936 31.700 -0.098 0.000 0.780 241 L N -0.407 120.775 121.223 -0.068 0.000 2.465 241 L HA -0.048 4.279 4.340 -0.021 0.000 0.224 241 L C 1.667 178.510 176.870 -0.045 0.000 1.145 241 L CA 0.935 55.745 54.840 -0.050 0.000 0.834 241 L CB -0.790 41.240 42.059 -0.048 0.000 0.944 241 L HN -0.107 nan 8.230 nan 0.000 0.451 242 D N 0.173 120.541 120.400 -0.054 0.000 2.347 242 D HA 0.115 4.743 4.640 -0.021 0.000 0.213 242 D C 0.860 177.140 176.300 -0.033 0.000 0.985 242 D CA 0.506 54.480 54.000 -0.045 0.000 0.879 242 D CB 0.205 40.972 40.800 -0.055 0.000 0.919 242 D HN 0.229 nan 8.370 nan 0.000 0.526 243 I N 1.832 122.383 120.570 -0.031 0.000 2.471 243 I HA -0.000 4.157 4.170 -0.021 0.000 0.286 243 I C 1.348 177.459 176.117 -0.009 0.000 1.079 243 I CA -0.271 61.020 61.300 -0.014 0.000 1.398 243 I CB 0.814 38.809 38.000 -0.009 0.000 1.403 243 I HN -0.165 nan 8.210 nan 0.000 0.530 244 N N 4.197 122.894 118.700 -0.004 0.000 2.300 244 N HA -0.061 4.666 4.740 -0.021 0.000 0.179 244 N C 0.101 175.610 175.510 -0.001 0.000 1.016 244 N CA 0.621 53.669 53.050 -0.004 0.000 0.876 244 N CB 0.026 38.511 38.487 -0.004 0.000 0.979 244 N HN 0.560 nan 8.380 nan 0.000 0.432 245 E N 1.513 121.715 120.200 0.004 0.000 2.220 245 E HA 0.072 4.409 4.350 -0.021 0.000 0.272 245 E C 0.789 177.393 176.600 0.006 0.000 1.099 245 E CA 0.094 56.497 56.400 0.005 0.000 0.907 245 E CB 0.763 30.470 29.700 0.011 0.000 1.022 245 E HN 0.148 nan 8.360 nan 0.000 0.428 246 K N 1.246 121.648 120.400 0.003 0.000 2.032 246 K HA -0.178 4.129 4.320 -0.021 0.000 0.209 246 K C 1.904 178.509 176.600 0.009 0.000 1.048 246 K CA 1.926 58.215 56.287 0.003 0.000 0.927 246 K CB -0.199 32.302 32.500 0.001 0.000 0.712 246 K HN 0.600 nan 8.250 nan 0.000 0.441 247 T N -0.095 114.465 114.554 0.010 0.000 2.951 247 T HA -0.061 4.276 4.350 -0.021 0.000 0.268 247 T C 1.807 176.523 174.700 0.027 0.000 1.073 247 T CA 0.618 62.728 62.100 0.016 0.000 1.134 247 T CB -0.114 68.760 68.868 0.010 0.000 0.884 247 T HN 0.040 nan 8.240 nan 0.000 0.479 248 L N 1.076 122.316 121.223 0.028 0.000 2.072 248 L HA 0.139 4.466 4.340 -0.021 0.000 0.205 248 L C 2.762 179.659 176.870 0.045 0.000 1.079 248 L CA 1.712 56.580 54.840 0.048 0.000 0.752 248 L CB -0.972 41.119 42.059 0.054 0.000 0.906 248 L HN 0.352 nan 8.230 nan 0.000 0.436 249 Q N -0.809 119.005 119.800 0.024 0.000 2.061 249 Q HA -0.305 4.022 4.340 -0.021 0.000 0.204 249 Q C 2.312 178.320 176.000 0.013 0.000 0.984 249 Q CA 2.260 58.067 55.803 0.008 0.000 0.846 249 Q CB -0.248 28.487 28.738 -0.004 0.000 0.902 249 Q HN 0.712 nan 8.270 nan 0.000 0.421 250 Q N -0.763 119.049 119.800 0.021 0.000 2.084 250 Q HA -0.137 4.190 4.340 -0.021 0.000 0.202 250 Q C 1.968 178.000 176.000 0.054 0.000 0.978 250 Q CA 1.505 57.325 55.803 0.029 0.000 0.844 250 Q CB -0.357 28.398 28.738 0.028 0.000 0.898 250 Q HN 0.560 nan 8.270 nan 0.000 0.426 251 G N 1.019 109.860 108.800 0.067 0.000 2.440 251 G HA2 -0.257 3.690 3.960 -0.021 0.000 0.218 251 G HA3 -0.257 3.690 3.960 -0.021 0.000 0.218 251 G C 1.387 176.361 174.900 0.123 0.000 1.154 251 G CA 0.927 46.087 45.100 0.101 0.000 0.767 251 G HN 0.368 nan 8.290 nan 0.000 0.552 252 I N 0.276 120.902 120.570 0.094 0.000 2.208 252 I HA -0.246 3.911 4.170 -0.021 0.000 0.245 252 I C 3.049 179.209 176.117 0.070 0.000 1.097 252 I CA 1.306 62.653 61.300 0.079 0.000 1.363 252 I CB -0.259 37.733 38.000 -0.014 0.000 1.051 252 I HN 0.263 nan 8.210 nan 0.000 0.413 253 Q N 0.393 120.218 119.800 0.041 0.000 2.084 253 Q HA -0.176 4.152 4.340 -0.021 0.000 0.202 253 Q C 2.365 178.404 176.000 0.065 0.000 0.978 253 Q CA 1.347 57.166 55.803 0.026 0.000 0.844 253 Q CB -0.131 28.610 28.738 0.005 0.000 0.898 253 Q HN 0.524 nan 8.270 nan 0.000 0.426 254 L N 0.019 121.306 121.223 0.106 0.000 2.141 254 L HA -0.135 4.192 4.340 -0.021 0.000 0.209 254 L C 2.382 179.410 176.870 0.264 0.000 1.094 254 L CA 0.792 55.732 54.840 0.167 0.000 0.763 254 L CB -0.494 41.673 42.059 0.180 0.000 0.908 254 L HN 0.201 nan 8.230 nan 0.000 0.437 255 A N -0.862 122.113 122.820 0.259 0.000 2.121 255 A HA -0.168 4.140 4.320 -0.021 0.000 0.218 255 A C 2.060 179.878 177.584 0.391 0.000 1.154 255 A CA 1.115 53.362 52.037 0.351 0.000 0.679 255 A CB -0.232 19.007 19.000 0.400 0.000 0.795 255 A HN 0.491 nan 8.150 nan 0.000 0.458 256 Q N -0.140 119.803 119.800 0.239 0.000 2.282 256 Q HA 0.187 4.515 4.340 -0.021 0.000 0.206 256 Q C -0.116 175.908 176.000 0.040 0.000 0.878 256 Q CA -0.312 55.569 55.803 0.130 0.000 0.944 256 Q CB 0.446 29.181 28.738 -0.005 0.000 1.100 256 Q HN 0.508 nan 8.270 nan 0.000 0.509 257 S N 0.842 116.549 115.700 0.011 0.000 2.593 257 S HA 0.232 4.690 4.470 -0.021 0.000 0.269 257 S C 0.061 174.457 174.600 -0.339 0.000 1.334 257 S CA -0.153 57.897 58.200 -0.251 0.000 1.015 257 S CB 0.603 63.536 63.200 -0.445 0.000 0.912 257 S HN 0.223 nan 8.310 nan 0.000 0.541 258 R N 1.313 121.580 120.500 -0.388 0.000 2.215 258 R HA 0.254 4.582 4.340 -0.021 0.000 0.336 258 R C -0.389 175.727 176.300 -0.306 0.000 0.996 258 R CA -0.152 55.834 56.100 -0.189 0.000 0.847 258 R CB 0.446 30.629 30.300 -0.195 0.000 1.127 258 R HN 0.686 nan 8.270 nan 0.000 0.465 259 Y N 0.703 121.015 120.300 0.019 0.000 2.479 259 Y HA 0.141 4.678 4.550 -0.021 0.000 0.283 259 Y C 0.121 175.719 175.900 -0.504 0.000 1.109 259 Y CA 0.330 58.283 58.100 -0.246 0.000 1.239 259 Y CB 0.546 38.885 38.460 -0.203 0.000 1.108 259 Y HN 0.462 nan 8.280 nan 0.000 0.548 260 W N -0.279 121.195 121.300 0.291 0.000 3.107 260 W HA 0.547 5.194 4.660 -0.021 0.000 0.331 260 W C -0.932 175.696 176.519 0.182 0.000 1.204 260 W CA -1.017 56.454 57.345 0.209 0.000 1.184 260 W CB 1.120 30.689 29.460 0.181 0.000 1.421 260 W HN -0.454 nan 8.180 nan 0.000 0.544 261 Q N 1.306 121.305 119.800 0.331 0.000 2.353 261 Q HA 0.644 4.972 4.340 -0.021 0.000 0.268 261 Q C -1.245 174.775 176.000 0.033 0.000 1.045 261 Q CA -0.471 55.354 55.803 0.037 0.000 0.811 261 Q CB 2.399 31.084 28.738 -0.090 0.000 1.305 261 Q HN 0.434 nan 8.270 nan 0.000 0.447 262 T N 2.787 117.312 114.554 -0.047 0.000 2.985 262 T HA 0.605 4.942 4.350 -0.021 0.000 0.315 262 T C 0.368 175.022 174.700 -0.077 0.000 1.001 262 T CA 0.741 62.824 62.100 -0.029 0.000 1.016 262 T CB 0.503 69.377 68.868 0.009 0.000 0.993 262 T HN 1.051 nan 8.240 nan 0.000 0.454 263 G N 5.154 113.906 108.800 -0.079 0.000 2.561 263 G HA2 -0.252 3.695 3.960 -0.021 0.000 0.289 263 G HA3 -0.252 3.695 3.960 -0.021 0.000 0.289 263 G C 0.328 175.147 174.900 -0.135 0.000 1.169 263 G CA 0.548 45.598 45.100 -0.082 0.000 0.980 263 G HN 0.660 nan 8.290 nan 0.000 0.550 264 D N 0.971 121.302 120.400 -0.115 0.000 2.349 264 D HA 0.192 4.819 4.640 -0.021 0.000 0.214 264 D C 1.127 177.330 176.300 -0.162 0.000 1.063 264 D CA 0.275 54.202 54.000 -0.122 0.000 0.847 264 D CB 0.225 40.994 40.800 -0.052 0.000 0.933 264 D HN 0.367 nan 8.370 nan 0.000 0.513 265 M N 0.684 120.177 119.600 -0.178 0.000 2.404 265 M HA 0.290 4.757 4.480 -0.021 0.000 0.338 265 M C -1.622 174.563 176.300 -0.192 0.000 1.150 265 M CA -0.506 54.758 55.300 -0.060 0.000 1.016 265 M CB 1.486 34.138 32.600 0.087 0.000 1.672 265 M HN -0.227 nan 8.290 nan 0.000 0.448 266 Y N 1.859 122.273 120.300 0.191 0.000 2.393 266 Y HA 0.402 4.939 4.550 -0.021 0.000 0.341 266 Y C -0.245 175.818 175.900 0.273 0.000 0.988 266 Y CA -0.653 57.572 58.100 0.207 0.000 1.078 266 Y CB 1.580 40.127 38.460 0.145 0.000 1.203 266 Y HN 0.588 nan 8.280 nan 0.000 0.453 267 Q N 1.971 122.057 119.800 0.477 0.000 2.296 267 Q HA 0.579 4.906 4.340 -0.021 0.000 0.257 267 Q C -0.056 176.253 176.000 0.514 0.000 0.942 267 Q CA -0.213 55.876 55.803 0.477 0.000 0.939 267 Q CB 1.211 30.247 28.738 0.497 0.000 1.198 267 Q HN 0.895 nan 8.270 nan 0.000 0.429 268 G N 2.771 111.847 108.800 0.460 0.000 2.890 268 G HA2 0.497 4.444 3.960 -0.021 0.000 0.189 268 G HA3 0.497 4.444 3.960 -0.021 0.000 0.189 268 G C -0.964 174.128 174.900 0.320 0.000 1.342 268 G CA -0.833 44.568 45.100 0.501 0.000 1.026 268 G HN 0.587 nan 8.290 nan 0.000 0.579 269 L N 1.192 122.575 121.223 0.267 0.000 2.270 269 L HA 0.455 4.783 4.340 -0.021 0.000 0.286 269 L C 1.347 178.285 176.870 0.114 0.000 1.059 269 L CA 0.453 55.320 54.840 0.045 0.000 0.839 269 L CB 0.501 42.579 42.059 0.033 0.000 1.221 269 L HN 1.050 nan 8.230 nan 0.000 0.431 270 G N 2.115 110.964 108.800 0.081 0.000 3.909 270 G HA2 -0.302 3.646 3.960 -0.021 0.000 0.218 270 G HA3 -0.302 3.646 3.960 -0.021 0.000 0.218 270 G C 0.014 174.981 174.900 0.111 0.000 1.404 270 G CA -0.218 44.924 45.100 0.069 0.000 0.905 270 G HN 0.504 nan 8.290 nan 0.000 0.589 271 W N 2.300 123.736 121.300 0.226 0.000 2.137 271 W HA 0.576 5.224 4.660 -0.020 0.000 0.344 271 W C 0.822 177.485 176.519 0.241 0.000 1.286 271 W CA -0.156 57.311 57.345 0.203 0.000 1.240 271 W CB 0.408 29.959 29.460 0.152 0.000 1.141 271 W HN 0.327 nan 8.180 nan 0.000 0.579 272 E N 1.438 121.978 120.200 0.567 0.000 2.256 272 E HA 0.573 4.910 4.350 -0.021 0.000 0.267 272 E C -0.913 175.992 176.600 0.508 0.000 0.892 272 E CA -1.150 55.552 56.400 0.504 0.000 0.775 272 E CB 1.851 31.828 29.700 0.462 0.000 1.207 272 E HN 0.163 nan 8.360 nan 0.000 0.420 273 M N 1.875 121.726 119.600 0.418 0.000 2.550 273 M HA 0.475 4.942 4.480 -0.021 0.000 0.292 273 M C -1.565 174.962 176.300 0.380 0.000 1.221 273 M CA -0.367 55.120 55.300 0.311 0.000 0.873 273 M CB 1.758 34.468 32.600 0.184 0.000 1.727 273 M HN 0.305 nan 8.290 nan 0.000 0.459 274 L N 0.446 121.861 121.223 0.319 0.000 2.371 274 L HA 0.570 4.897 4.340 -0.021 0.000 0.262 274 L C -0.641 176.409 176.870 0.299 0.000 1.006 274 L CA -0.661 54.376 54.840 0.328 0.000 0.818 274 L CB 1.853 44.028 42.059 0.193 0.000 1.354 274 L HN 0.564 nan 8.230 nan 0.000 0.415 275 D N 0.754 121.322 120.400 0.281 0.000 2.414 275 D HA 0.007 4.635 4.640 -0.021 0.000 0.242 275 D C -1.048 175.404 176.300 0.253 0.000 1.129 275 D CA 0.189 54.315 54.000 0.211 0.000 0.885 275 D CB 1.289 42.182 40.800 0.155 0.000 1.198 275 D HN 0.361 nan 8.370 nan 0.000 0.437 276 W N 4.336 125.688 121.300 0.087 0.000 2.520 276 W HA 0.285 4.933 4.660 -0.021 0.000 0.323 276 W C -2.310 174.252 176.519 0.070 0.000 1.062 276 W CA -1.812 55.597 57.345 0.107 0.000 1.215 276 W CB 1.347 30.883 29.460 0.126 0.000 1.340 276 W HN 0.236 nan 8.180 nan 0.000 0.516 277 P HA 0.219 nan 4.420 nan 0.000 0.272 277 P C -0.882 176.091 177.300 -0.544 0.000 1.223 277 P CA 0.111 62.496 63.100 -1.192 0.000 0.784 277 P CB 1.753 32.903 31.700 -0.917 0.000 0.923 278 V N -1.354 118.234 119.914 -0.544 0.000 2.971 278 V HA 0.604 4.711 4.120 -0.021 0.000 0.309 278 V C -0.722 175.218 176.094 -0.256 0.000 1.130 278 V CA -0.965 61.191 62.300 -0.241 0.000 0.964 278 V CB 2.124 33.882 31.823 -0.110 0.000 1.029 278 V HN 0.476 nan 8.190 nan 0.000 0.427 279 N N 2.819 121.315 118.700 -0.339 0.000 2.432 279 N HA 0.596 5.323 4.740 -0.021 0.000 0.292 279 N C -1.998 173.103 175.510 -0.682 0.000 1.193 279 N CA -1.726 50.965 53.050 -0.597 0.000 0.878 279 N CB 2.303 40.484 38.487 -0.510 0.000 1.252 279 N HN 0.452 nan 8.380 nan 0.000 0.520 280 P HA -0.150 nan 4.420 nan 0.000 0.217 280 P C 0.069 177.145 177.300 -0.373 0.000 1.151 280 P CA 1.582 64.288 63.100 -0.656 0.000 0.849 280 P CB 0.274 31.599 31.700 -0.626 0.000 0.787 281 D N -0.782 119.423 120.400 -0.326 0.000 2.218 281 D HA -0.093 4.534 4.640 -0.021 0.000 0.204 281 D C 1.938 178.137 176.300 -0.168 0.000 0.976 281 D CA 1.190 55.064 54.000 -0.209 0.000 0.853 281 D CB -0.632 40.059 40.800 -0.182 0.000 0.939 281 D HN 0.172 nan 8.370 nan 0.000 0.481 282 S N -0.086 115.498 115.700 -0.193 0.000 2.395 282 S HA 0.082 4.539 4.470 -0.021 0.000 0.225 282 S C 1.175 175.704 174.600 -0.119 0.000 1.027 282 S CA 0.302 58.418 58.200 -0.140 0.000 0.965 282 S CB 0.176 63.290 63.200 -0.144 0.000 0.812 282 S HN 0.190 nan 8.310 nan 0.000 0.482 290 K N 0.505 120.892 120.400 -0.022 0.000 2.365 290 K HA 0.183 4.490 4.320 -0.021 0.000 0.199 290 K C -0.056 176.540 176.600 -0.006 0.000 1.045 290 K CA 0.599 56.880 56.287 -0.010 0.000 0.962 290 K CB 0.217 32.710 32.500 -0.012 0.000 0.759 290 K HN 0.134 nan 8.250 nan 0.000 0.469 291 I N 0.869 121.432 120.570 -0.011 0.000 2.339 291 I HA 0.129 4.286 4.170 -0.021 0.000 0.290 291 I C 0.908 177.027 176.117 0.004 0.000 0.994 291 I CA -0.242 61.057 61.300 -0.003 0.000 1.191 291 I CB 1.189 39.185 38.000 -0.007 0.000 1.343 291 I HN 0.017 nan 8.210 nan 0.000 0.458 292 A N 6.936 129.765 122.820 0.015 0.000 1.968 292 A HA 0.077 4.384 4.320 -0.021 0.000 0.217 292 A C 0.794 178.398 177.584 0.033 0.000 1.169 292 A CA 1.013 53.064 52.037 0.024 0.000 0.638 292 A CB 0.236 19.253 19.000 0.027 0.000 0.812 292 A HN 0.655 nan 8.150 nan 0.000 0.446 293 L N -1.423 119.823 121.223 0.038 0.000 2.562 293 L HA 0.640 4.968 4.340 -0.021 0.000 0.266 293 L C -1.431 175.474 176.870 0.058 0.000 0.949 293 L CA -0.616 54.259 54.840 0.059 0.000 0.879 293 L CB 1.926 44.028 42.059 0.071 0.000 1.278 293 L HN 0.062 nan 8.230 nan 0.000 0.404 294 A N 4.418 127.274 122.820 0.060 0.000 2.409 294 A HA 0.828 5.136 4.320 -0.021 0.000 0.300 294 A C -0.352 177.265 177.584 0.054 0.000 1.273 294 A CA -0.109 51.953 52.037 0.042 0.000 0.774 294 A CB 1.213 20.219 19.000 0.010 0.000 1.144 294 A HN 0.882 nan 8.150 nan 0.000 0.472 295 A N 3.406 126.264 122.820 0.063 0.000 2.320 295 A HA 0.759 5.066 4.320 -0.021 0.000 0.287 295 A C 0.083 177.599 177.584 -0.114 0.000 1.181 295 A CA -0.434 51.608 52.037 0.008 0.000 0.831 295 A CB 0.389 19.445 19.000 0.094 0.000 1.102 295 A HN 0.671 nan 8.150 nan 0.000 0.513 296 R N 2.434 122.831 120.500 -0.171 0.000 2.574 296 R HA 0.446 4.773 4.340 -0.021 0.000 0.288 296 R C -3.214 172.955 176.300 -0.218 0.000 1.004 296 R CA -2.066 53.941 56.100 -0.156 0.000 0.895 296 R CB 1.750 32.003 30.300 -0.078 0.000 1.191 296 R HN 0.405 nan 8.270 nan 0.000 0.444 297 P HA 0.085 nan 4.420 nan 0.000 0.271 297 P C -0.381 176.856 177.300 -0.105 0.000 1.218 297 P CA -0.342 62.639 63.100 -0.197 0.000 0.780 297 P CB 0.772 32.384 31.700 -0.146 0.000 0.901 298 V N -0.381 119.487 119.914 -0.077 0.000 2.864 298 V HA 0.637 4.744 4.120 -0.021 0.000 0.314 298 V C -0.428 175.784 176.094 0.196 0.000 1.073 298 V CA -1.113 61.222 62.300 0.057 0.000 0.956 298 V CB 2.053 33.885 31.823 0.015 0.000 1.023 298 V HN 0.379 nan 8.190 nan 0.000 0.435 299 K N 2.531 123.097 120.400 0.277 0.000 2.274 299 K HA 0.802 5.110 4.320 -0.021 0.000 0.262 299 K C -0.072 176.748 176.600 0.367 0.000 0.961 299 K CA -0.331 56.114 56.287 0.263 0.000 0.833 299 K CB 1.662 34.246 32.500 0.141 0.000 1.102 299 K HN 1.240 nan 8.250 nan 0.000 0.436 300 A N 5.028 128.025 122.820 0.294 0.000 2.462 300 A HA 0.288 4.595 4.320 -0.021 0.000 0.243 300 A C -0.118 177.408 177.584 -0.097 0.000 1.076 300 A CA -0.301 51.672 52.037 -0.106 0.000 0.773 300 A CB -0.055 18.838 19.000 -0.177 0.000 1.010 300 A HN 0.817 nan 8.150 nan 0.000 0.493 301 I N 2.541 122.987 120.570 -0.206 0.000 2.337 301 I HA 0.200 4.358 4.170 -0.021 0.000 0.285 301 I C -0.259 175.762 176.117 -0.159 0.000 1.041 301 I CA 0.054 61.290 61.300 -0.105 0.000 1.199 301 I CB 1.260 39.221 38.000 -0.065 0.000 1.370 301 I HN 0.539 nan 8.210 nan 0.000 0.470 302 T N 6.510 121.003 114.554 -0.101 0.000 2.874 302 T HA 0.402 4.740 4.350 -0.021 0.000 0.321 302 T C -1.719 172.944 174.700 -0.061 0.000 1.075 302 T CA -0.961 61.087 62.100 -0.087 0.000 0.966 302 T CB 0.667 69.501 68.868 -0.057 0.000 1.001 302 T HN 0.446 nan 8.240 nan 0.000 0.476 303 P HA 0.519 nan 4.420 nan 0.000 0.280 303 P C -3.036 174.183 177.300 -0.136 0.000 1.272 303 P CA -2.114 60.932 63.100 -0.090 0.000 0.819 303 P CB 0.129 31.790 31.700 -0.065 0.000 1.122 304 P HA 0.056 nan 4.420 nan 0.000 0.266 304 P C -0.300 176.840 177.300 -0.266 0.000 1.195 304 P CA 0.502 63.406 63.100 -0.326 0.000 0.768 304 P CB -0.003 31.353 31.700 -0.574 0.000 0.838 305 T N 5.519 119.916 114.554 -0.263 0.000 2.851 305 T HA 0.251 4.589 4.350 -0.021 0.000 0.298 305 T C -2.120 172.446 174.700 -0.223 0.000 0.977 305 T CA -1.059 60.914 62.100 -0.211 0.000 1.126 305 T CB -0.011 68.726 68.868 -0.218 0.000 0.916 305 T HN 0.260 nan 8.240 nan 0.000 0.529 306 P HA 0.223 nan 4.420 nan 0.000 0.270 306 P C -0.537 176.684 177.300 -0.133 0.000 1.223 306 P CA -0.494 62.524 63.100 -0.136 0.000 0.785 306 P CB 0.311 31.954 31.700 -0.094 0.000 0.923 307 A N 2.263 125.019 122.820 -0.107 0.000 2.592 307 A HA 0.025 4.333 4.320 -0.021 0.000 0.250 307 A C 0.152 177.675 177.584 -0.101 0.000 1.017 307 A CA 0.341 52.319 52.037 -0.098 0.000 0.794 307 A CB -0.871 18.086 19.000 -0.072 0.000 0.917 307 A HN 0.365 nan 8.150 nan 0.000 0.515 308 V N 6.007 125.852 119.914 -0.116 0.000 2.385 308 V HA 0.130 4.237 4.120 -0.021 0.000 0.269 308 V C 1.560 177.608 176.094 -0.077 0.000 1.043 308 V CA -0.264 61.977 62.300 -0.100 0.000 0.906 308 V CB 0.838 32.587 31.823 -0.124 0.000 0.995 308 V HN 1.061 nan 8.190 nan 0.000 0.467 309 R N 3.587 124.051 120.500 -0.060 0.000 2.091 309 R HA -0.081 4.246 4.340 -0.021 0.000 0.238 309 R C 1.389 177.666 176.300 -0.038 0.000 1.136 309 R CA 1.494 57.560 56.100 -0.055 0.000 0.959 309 R CB -0.107 30.165 30.300 -0.048 0.000 0.856 309 R HN 0.764 nan 8.270 nan 0.000 0.437 310 A N 1.421 124.246 122.820 0.009 0.000 3.063 310 A HA 0.232 4.539 4.320 -0.021 0.000 0.263 310 A C -0.574 177.096 177.584 0.144 0.000 1.736 310 A CA 0.120 52.216 52.037 0.098 0.000 1.408 310 A CB 0.040 19.122 19.000 0.137 0.000 1.108 310 A HN 0.070 nan 8.150 nan 0.000 0.621 311 S N 0.455 116.195 115.700 0.067 0.000 2.570 311 S HA 0.538 4.996 4.470 -0.021 0.000 0.286 311 S C -0.973 173.662 174.600 0.058 0.000 1.099 311 S CA -0.589 57.665 58.200 0.090 0.000 0.913 311 S CB 1.247 64.420 63.200 -0.045 0.000 1.085 311 S HN 0.689 nan 8.310 nan 0.000 0.480 312 W N 3.846 125.135 121.300 -0.017 0.000 2.308 312 W HA 0.572 5.219 4.660 -0.022 0.000 0.311 312 W C -1.897 174.463 176.519 -0.266 0.000 1.088 312 W CA -0.515 56.760 57.345 -0.116 0.000 1.309 312 W CB 0.558 30.077 29.460 0.098 0.000 1.229 312 W HN 0.334 nan 8.180 nan 0.000 0.427 313 V N 7.635 127.095 119.914 -0.756 0.000 2.417 313 V HA 0.431 4.538 4.120 -0.021 0.000 0.291 313 V C -0.072 175.604 176.094 -0.696 0.000 1.024 313 V CA -0.329 61.490 62.300 -0.802 0.000 0.861 313 V CB 1.307 32.121 31.823 -1.682 0.000 0.985 313 V HN 0.686 nan 8.190 nan 0.000 0.436 314 H N 2.560 121.541 119.070 -0.149 0.000 2.948 314 H HA 0.896 5.440 4.556 -0.021 0.000 0.315 314 H C -1.315 174.251 175.328 0.397 0.000 1.360 314 H CA -1.281 54.805 56.048 0.062 0.000 1.125 314 H CB 2.163 31.961 29.762 0.061 0.000 1.844 314 H HN 0.436 nan 8.280 nan 0.000 0.529 315 K N 1.138 121.609 120.400 0.120 0.000 2.570 315 K HA 0.273 4.581 4.320 -0.021 0.000 0.256 315 K C -1.381 175.283 176.600 0.106 0.000 0.939 315 K CA -0.042 56.267 56.287 0.036 0.000 0.833 315 K CB 2.102 34.624 32.500 0.037 0.000 1.318 315 K HN 0.927 nan 8.250 nan 0.000 0.433 316 T N -0.113 114.532 114.554 0.152 0.000 2.934 316 T HA 0.872 5.209 4.350 -0.021 0.000 0.283 316 T C 0.277 175.085 174.700 0.181 0.000 1.005 316 T CA -0.533 61.729 62.100 0.270 0.000 1.041 316 T CB 1.638 70.586 68.868 0.133 0.000 1.042 316 T HN 0.643 nan 8.240 nan 0.000 0.505 317 G N -0.573 108.344 108.800 0.195 0.000 2.746 317 G HA2 0.729 4.677 3.960 -0.021 0.000 0.297 317 G HA3 0.729 4.677 3.960 -0.021 0.000 0.297 317 G C -1.460 173.554 174.900 0.191 0.000 1.426 317 G CA -0.585 44.637 45.100 0.203 0.000 0.989 317 G HN 1.102 nan 8.290 nan 0.000 0.520 318 A N 0.712 123.649 122.820 0.194 0.000 2.539 318 A HA 0.997 5.304 4.320 -0.021 0.000 0.296 318 A C 0.023 177.709 177.584 0.171 0.000 1.073 318 A CA -0.001 52.148 52.037 0.187 0.000 0.700 318 A CB 1.862 20.942 19.000 0.132 0.000 1.296 318 A HN 1.837 nan 8.150 nan 0.000 0.405 319 T N -2.291 112.390 114.554 0.212 0.000 2.831 319 T HA 0.618 4.955 4.350 -0.021 0.000 0.287 319 T C 1.245 176.056 174.700 0.185 0.000 1.070 319 T CA 0.125 62.321 62.100 0.159 0.000 1.010 319 T CB 1.056 70.061 68.868 0.229 0.000 1.264 319 T HN 1.502 nan 8.240 nan 0.000 0.532 320 G N -0.355 108.532 108.800 0.146 0.000 2.450 320 G HA2 0.152 4.100 3.960 -0.021 0.000 0.220 320 G HA3 0.152 4.100 3.960 -0.021 0.000 0.220 320 G C 1.135 176.131 174.900 0.160 0.000 1.130 320 G CA 0.611 45.788 45.100 0.129 0.000 0.760 320 G HN 1.188 nan 8.290 nan 0.000 0.557 321 G N -1.319 107.624 108.800 0.238 0.000 3.324 321 G HA2 0.478 4.425 3.960 -0.021 0.000 0.251 321 G HA3 0.478 4.425 3.960 -0.021 0.000 0.251 321 G C -0.443 174.470 174.900 0.022 0.000 1.072 321 G CA -0.465 44.703 45.100 0.114 0.000 0.787 321 G HN 0.182 nan 8.290 nan 0.000 0.537 322 F N -0.404 119.678 119.950 0.219 0.000 2.588 322 F HA 0.693 5.207 4.527 -0.022 0.000 0.314 322 F C 0.306 176.247 175.800 0.236 0.000 1.069 322 F CA -1.131 57.037 58.000 0.280 0.000 0.931 322 F CB 2.538 41.724 39.000 0.311 0.000 1.260 322 F HN -0.005 nan 8.300 nan 0.000 0.465 323 G N 0.873 109.951 108.800 0.464 0.000 2.737 323 G HA2 0.543 4.490 3.960 -0.021 0.000 0.290 323 G HA3 0.543 4.490 3.960 -0.021 0.000 0.290 323 G C -1.434 173.644 174.900 0.296 0.000 1.482 323 G CA -0.701 44.558 45.100 0.264 0.000 1.017 323 G HN 0.721 nan 8.290 nan 0.000 0.529 324 S N 1.125 116.974 115.700 0.249 0.000 2.600 324 S HA 0.861 5.318 4.470 -0.021 0.000 0.300 324 S C -1.353 173.440 174.600 0.321 0.000 1.087 324 S CA -0.985 57.377 58.200 0.270 0.000 0.965 324 S CB 2.432 65.784 63.200 0.254 0.000 1.089 324 S HN 0.937 nan 8.310 nan 0.000 0.496 325 Y N 0.236 120.638 120.300 0.170 0.000 2.480 325 Y HA 0.601 5.138 4.550 -0.022 0.000 0.329 325 Y C -1.936 174.104 175.900 0.232 0.000 1.127 325 Y CA -0.873 57.340 58.100 0.188 0.000 1.037 325 Y CB 1.594 40.166 38.460 0.187 0.000 1.320 325 Y HN 0.768 nan 8.280 nan 0.000 0.446 326 V N 4.468 124.170 119.914 -0.353 0.000 2.686 326 V HA 0.967 5.074 4.120 -0.021 0.000 0.306 326 V C -0.898 174.957 176.094 -0.398 0.000 1.065 326 V CA -0.278 61.930 62.300 -0.154 0.000 0.894 326 V CB 1.536 33.513 31.823 0.256 0.000 1.004 326 V HN 0.992 nan 8.190 nan 0.000 0.424 327 A N 4.793 127.410 122.820 -0.338 0.000 2.520 327 A HA 1.035 5.342 4.320 -0.021 0.000 0.298 327 A C -1.290 176.014 177.584 -0.466 0.000 1.051 327 A CA -0.511 51.174 52.037 -0.586 0.000 0.690 327 A CB 1.792 20.259 19.000 -0.889 0.000 1.281 327 A HN 1.401 nan 8.150 nan 0.000 0.402 328 F N -0.701 118.790 119.950 -0.764 0.000 2.668 328 F HA 0.831 5.345 4.527 -0.022 0.000 0.309 328 F C -1.350 174.070 175.800 -0.632 0.000 1.117 328 F CA -1.214 56.409 58.000 -0.629 0.000 0.951 328 F CB 1.378 40.075 39.000 -0.505 0.000 1.323 328 F HN 0.305 nan 8.300 nan 0.000 0.451 329 I N 2.694 123.056 120.570 -0.346 0.000 2.464 329 I HA 0.304 4.462 4.170 -0.021 0.000 0.277 329 I C -2.083 173.909 176.117 -0.209 0.000 1.040 329 I CA -1.902 59.155 61.300 -0.406 0.000 1.153 329 I CB 1.800 39.405 38.000 -0.658 0.000 1.274 329 I HN 0.400 nan 8.210 nan 0.000 0.469 330 P HA -0.243 nan 4.420 nan 0.000 0.216 330 P C 1.423 178.657 177.300 -0.111 0.000 1.157 330 P CA 1.349 64.404 63.100 -0.074 0.000 0.880 330 P CB 0.310 31.977 31.700 -0.055 0.000 0.791 331 E N -0.388 119.745 120.200 -0.112 0.000 2.153 331 E HA -0.205 4.132 4.350 -0.021 0.000 0.194 331 E C 1.102 177.637 176.600 -0.109 0.000 0.988 331 E CA 1.013 57.362 56.400 -0.086 0.000 0.811 331 E CB -0.052 29.624 29.700 -0.039 0.000 0.746 331 E HN 0.073 nan 8.360 nan 0.000 0.466 332 K N 0.376 120.676 120.400 -0.167 0.000 2.374 332 K HA 0.035 4.342 4.320 -0.021 0.000 0.196 332 K C -0.045 176.441 176.600 -0.190 0.000 1.023 332 K CA 0.076 56.257 56.287 -0.177 0.000 1.103 332 K CB 0.691 33.053 32.500 -0.229 0.000 0.848 332 K HN 0.029 nan 8.250 nan 0.000 0.528 333 E N 0.570 120.666 120.200 -0.173 0.000 2.360 333 E HA -0.228 4.109 4.350 -0.021 0.000 0.238 333 E C -0.670 175.824 176.600 -0.177 0.000 1.186 333 E CA 0.469 56.767 56.400 -0.171 0.000 0.719 333 E CB -1.641 27.958 29.700 -0.167 0.000 1.236 333 E HN 0.154 nan 8.360 nan 0.000 0.386 334 L N -0.839 120.278 121.223 -0.176 0.000 2.386 334 L HA 0.804 5.131 4.340 -0.021 0.000 0.271 334 L C 0.299 177.087 176.870 -0.136 0.000 0.993 334 L CA 0.293 55.046 54.840 -0.146 0.000 0.819 334 L CB 2.092 44.043 42.059 -0.180 0.000 1.294 334 L HN 0.102 nan 8.230 nan 0.000 0.414 335 G N 4.037 112.788 108.800 -0.081 0.000 2.660 335 G HA2 0.633 4.581 3.960 -0.021 0.000 0.290 335 G HA3 0.633 4.581 3.960 -0.021 0.000 0.290 335 G C -2.205 172.681 174.900 -0.022 0.000 1.432 335 G CA -0.450 44.604 45.100 -0.076 0.000 0.807 335 G HN 0.794 nan 8.290 nan 0.000 0.485 336 I N -0.328 120.235 120.570 -0.012 0.000 2.841 336 I HA 0.648 4.805 4.170 -0.021 0.000 0.298 336 I C -1.414 174.759 176.117 0.092 0.000 1.304 336 I CA -0.992 60.346 61.300 0.064 0.000 1.019 336 I CB 2.340 40.396 38.000 0.093 0.000 1.282 336 I HN 0.390 nan 8.210 nan 0.000 0.432 337 V N 7.095 127.100 119.914 0.152 0.000 2.531 337 V HA 0.509 4.616 4.120 -0.021 0.000 0.301 337 V C -0.495 175.724 176.094 0.208 0.000 1.034 337 V CA -0.434 61.973 62.300 0.179 0.000 0.865 337 V CB 1.792 33.732 31.823 0.196 0.000 0.995 337 V HN 0.634 nan 8.190 nan 0.000 0.424 338 M N 6.158 125.897 119.600 0.232 0.000 2.085 338 M HA 0.590 5.058 4.480 -0.021 0.000 0.309 338 M C -1.243 175.161 176.300 0.174 0.000 0.947 338 M CA -0.129 55.311 55.300 0.232 0.000 0.918 338 M CB 1.654 34.444 32.600 0.317 0.000 1.504 338 M HN 0.398 nan 8.290 nan 0.000 0.420 339 L N 3.008 124.230 121.223 -0.001 0.000 2.333 339 L HA 0.968 5.296 4.340 -0.021 0.000 0.280 339 L C -0.331 176.384 176.870 -0.259 0.000 1.004 339 L CA -0.675 54.028 54.840 -0.229 0.000 0.820 339 L CB 1.711 43.308 42.059 -0.770 0.000 1.247 339 L HN 0.784 nan 8.230 nan 0.000 0.416 340 A N 2.046 124.979 122.820 0.188 0.000 2.498 340 A HA 0.601 4.908 4.320 -0.021 0.000 0.298 340 A C -0.549 177.407 177.584 0.620 0.000 1.075 340 A CA -0.766 51.517 52.037 0.410 0.000 0.714 340 A CB 1.346 20.595 19.000 0.414 0.000 1.299 340 A HN 0.745 nan 8.150 nan 0.000 0.407 341 N N 1.197 120.190 118.700 0.489 0.000 2.758 341 N HA 0.199 4.926 4.740 -0.021 0.000 0.293 341 N C -0.526 174.989 175.510 0.009 0.000 1.273 341 N CA -0.132 52.899 53.050 -0.032 0.000 1.022 341 N CB 0.340 38.737 38.487 -0.151 0.000 1.334 341 N HN 0.592 nan 8.380 nan 0.000 0.519 342 K N 0.332 120.837 120.400 0.175 0.000 2.543 342 K HA 0.197 4.504 4.320 -0.021 0.000 0.255 342 K C -1.639 175.152 176.600 0.319 0.000 0.934 342 K CA -0.652 55.759 56.287 0.207 0.000 0.810 342 K CB 1.313 33.933 32.500 0.199 0.000 1.315 342 K HN 0.012 nan 8.250 nan 0.000 0.433 343 N N 4.023 122.867 118.700 0.238 0.000 2.555 343 N HA 0.091 4.819 4.740 -0.021 0.000 0.244 343 N C -1.275 174.344 175.510 0.182 0.000 1.114 343 N CA -0.102 53.063 53.050 0.193 0.000 0.963 343 N CB -0.162 38.414 38.487 0.149 0.000 1.276 343 N HN 0.425 nan 8.380 nan 0.000 0.510 344 Y N 1.497 121.850 120.300 0.089 0.000 2.488 344 Y HA 0.748 5.285 4.550 -0.022 0.000 0.325 344 Y C -2.474 173.453 175.900 0.044 0.000 1.204 344 Y CA -3.406 54.728 58.100 0.058 0.000 1.229 344 Y CB -0.532 37.957 38.460 0.048 0.000 1.274 344 Y HN 0.277 nan 8.280 nan 0.000 0.493 345 P HA -0.031 nan 4.420 nan 0.000 0.261 345 P C 0.073 177.278 177.300 -0.157 0.000 1.173 345 P CA 0.443 63.519 63.100 -0.039 0.000 0.760 345 P CB 0.647 32.369 31.700 0.037 0.000 0.783 346 N N 4.709 123.312 118.700 -0.161 0.000 2.094 346 N HA -0.140 4.587 4.740 -0.021 0.000 0.191 346 N C -0.842 174.574 175.510 -0.157 0.000 1.023 346 N CA 1.788 54.724 53.050 -0.191 0.000 0.857 346 N CB -1.809 36.600 38.487 -0.131 0.000 1.013 346 N HN 0.462 nan 8.380 nan 0.000 0.426 347 P HA -0.046 nan 4.420 nan 0.000 0.218 347 P C 1.011 178.290 177.300 -0.034 0.000 1.148 347 P CA 1.378 64.441 63.100 -0.062 0.000 0.822 347 P CB -0.028 31.648 31.700 -0.040 0.000 0.784 348 A N -0.181 122.648 122.820 0.015 0.000 1.969 348 A HA -0.181 4.126 4.320 -0.021 0.000 0.218 348 A C 2.182 179.840 177.584 0.124 0.000 1.169 348 A CA 1.216 53.314 52.037 0.102 0.000 0.635 348 A CB -0.838 18.295 19.000 0.221 0.000 0.810 348 A HN 0.095 nan 8.150 nan 0.000 0.445 349 R N -0.616 119.896 120.500 0.021 0.000 2.062 349 R HA -0.071 4.256 4.340 -0.021 0.000 0.231 349 R C 2.010 178.204 176.300 -0.176 0.000 1.136 349 R CA 1.520 57.580 56.100 -0.067 0.000 0.948 349 R CB -0.717 29.368 30.300 -0.359 0.000 0.845 349 R HN 0.358 nan 8.270 nan 0.000 0.430 350 V N 1.845 121.585 119.914 -0.291 0.000 2.343 350 V HA -0.221 3.887 4.120 -0.021 0.000 0.247 350 V C 1.621 177.800 176.094 0.141 0.000 1.051 350 V CA 1.887 64.133 62.300 -0.090 0.000 1.036 350 V CB -0.480 31.311 31.823 -0.053 0.000 0.654 350 V HN 0.241 nan 8.190 nan 0.000 0.451 351 D N 0.464 120.909 120.400 0.074 0.000 2.117 351 D HA -0.123 4.505 4.640 -0.021 0.000 0.197 351 D C 2.220 178.652 176.300 0.220 0.000 0.987 351 D CA 1.694 55.766 54.000 0.120 0.000 0.829 351 D CB -0.286 40.547 40.800 0.054 0.000 0.961 351 D HN 0.444 nan 8.370 nan 0.000 0.460 352 A N 0.914 123.846 122.820 0.185 0.000 1.898 352 A HA 0.021 4.328 4.320 -0.021 0.000 0.216 352 A C 2.307 180.049 177.584 0.264 0.000 1.181 352 A CA 2.055 54.204 52.037 0.185 0.000 0.620 352 A CB -0.708 18.371 19.000 0.131 0.000 0.819 352 A HN 0.223 nan 8.150 nan 0.000 0.442 353 A N -1.538 121.503 122.820 0.368 0.000 1.877 353 A HA -0.190 4.118 4.320 -0.021 0.000 0.216 353 A C 2.023 179.946 177.584 0.566 0.000 1.186 353 A CA 1.569 53.902 52.037 0.493 0.000 0.620 353 A CB -0.942 18.531 19.000 0.787 0.000 0.822 353 A HN 0.830 nan 8.150 nan 0.000 0.443 354 W N 0.339 121.900 121.300 0.435 0.000 2.381 354 W HA -0.197 4.450 4.660 -0.022 0.000 0.301 354 W C 2.464 179.130 176.519 0.246 0.000 1.205 354 W CA 1.992 59.546 57.345 0.348 0.000 1.285 354 W CB -0.204 29.293 29.460 0.061 0.000 1.133 354 W HN 0.506 nan 8.180 nan 0.000 0.521 355 Q N 0.202 120.270 119.800 0.448 0.000 2.096 355 Q HA -0.250 4.077 4.340 -0.021 0.000 0.204 355 Q C 2.064 178.098 176.000 0.056 0.000 0.982 355 Q CA 2.659 58.613 55.803 0.253 0.000 0.850 355 Q CB -0.458 28.422 28.738 0.236 0.000 0.901 355 Q HN 0.427 nan 8.270 nan 0.000 0.422 356 I N 0.057 120.679 120.570 0.087 0.000 2.233 356 I HA -0.268 3.889 4.170 -0.021 0.000 0.243 356 I C 2.125 178.237 176.117 -0.009 0.000 1.093 356 I CA 0.815 62.133 61.300 0.029 0.000 1.380 356 I CB -0.156 37.873 38.000 0.047 0.000 1.067 356 I HN 0.266 nan 8.210 nan 0.000 0.413 357 L N 0.409 121.639 121.223 0.011 0.000 2.093 357 L HA -0.199 4.128 4.340 -0.021 0.000 0.208 357 L C 2.422 179.217 176.870 -0.127 0.000 1.085 357 L CA 1.264 56.080 54.840 -0.040 0.000 0.755 357 L CB -0.874 41.174 42.059 -0.018 0.000 0.904 357 L HN 0.435 nan 8.230 nan 0.000 0.435 358 N N 0.876 119.383 118.700 -0.321 0.000 2.166 358 N HA -0.195 4.532 4.740 -0.021 0.000 0.186 358 N C 1.815 177.215 175.510 -0.185 0.000 1.019 358 N CA 1.424 54.224 53.050 -0.415 0.000 0.856 358 N CB 0.179 37.925 38.487 -1.235 0.000 0.993 358 N HN 0.309 nan 8.380 nan 0.000 0.426 359 A N 0.971 123.706 122.820 -0.141 0.000 2.015 359 A HA 0.004 4.312 4.320 -0.021 0.000 0.219 359 A C 2.111 179.688 177.584 -0.011 0.000 1.163 359 A CA 0.714 52.719 52.037 -0.053 0.000 0.646 359 A CB -0.276 18.702 19.000 -0.037 0.000 0.806 359 A HN 0.358 nan 8.150 nan 0.000 0.448 360 L N -0.722 120.504 121.223 0.005 0.000 2.585 360 L HA 0.089 4.416 4.340 -0.021 0.000 0.226 360 L C 1.453 178.391 176.870 0.113 0.000 1.113 360 L CA -0.257 54.639 54.840 0.093 0.000 0.876 360 L CB -0.368 41.773 42.059 0.137 0.000 1.072 360 L HN 0.548 nan 8.230 nan 0.000 0.468 361 Q N 0.000 119.827 119.800 0.045 0.000 2.315 361 Q HA 0.000 4.327 4.340 -0.021 0.000 0.214 361 Q CA 0.000 55.834 55.803 0.052 0.000 1.022 361 Q CB 0.000 28.823 28.738 0.141 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481