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 3iwq_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAKAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI IXXXXXKIAL 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 0.000 177.506 177.584 -0.131 0.000 1.274 4 A CA 0.000 51.963 52.037 -0.123 0.000 0.836 4 A CB 0.000 18.938 19.000 -0.104 0.000 0.831 5 P HA 0.074 nan 4.420 nan 0.000 0.263 5 P C 0.862 178.082 177.300 -0.133 0.000 1.175 5 P CA 0.258 63.256 63.100 -0.170 0.000 0.761 5 P CB 0.554 32.105 31.700 -0.249 0.000 0.794 6 Q N 2.411 122.170 119.800 -0.067 0.000 2.135 6 Q HA -0.276 4.068 4.340 0.007 0.000 0.204 6 Q C 1.905 177.880 176.000 -0.043 0.000 0.981 6 Q CA 1.435 57.221 55.803 -0.029 0.000 0.856 6 Q CB -0.013 28.716 28.738 -0.015 0.000 0.902 6 Q HN 0.499 nan 8.270 nan 0.000 0.425 7 Q N 0.297 120.044 119.800 -0.089 0.000 2.050 7 Q HA -0.195 4.150 4.340 0.007 0.000 0.202 7 Q C 1.963 177.877 176.000 -0.143 0.000 0.980 7 Q CA 1.687 57.426 55.803 -0.106 0.000 0.840 7 Q CB -0.664 27.999 28.738 -0.125 0.000 0.898 7 Q HN 0.551 nan 8.270 nan 0.000 0.424 8 I N 1.974 122.407 120.570 -0.229 0.000 2.142 8 I HA -0.283 3.892 4.170 0.007 0.000 0.240 8 I C 2.575 178.654 176.117 -0.064 0.000 1.078 8 I CA 1.667 62.836 61.300 -0.220 0.000 1.343 8 I CB -0.585 37.205 38.000 -0.350 0.000 1.046 8 I HN 0.298 nan 8.210 nan 0.000 0.405 9 N N 1.097 119.836 118.700 0.064 0.000 2.037 9 N HA -0.259 4.485 4.740 0.007 0.000 0.196 9 N C 1.521 177.143 175.510 0.187 0.000 1.034 9 N CA 2.187 55.394 53.050 0.262 0.000 0.861 9 N CB -0.054 38.590 38.487 0.262 0.000 1.039 9 N HN 0.210 nan 8.380 nan 0.000 0.427 10 D N -0.053 120.401 120.400 0.089 0.000 2.092 10 D HA -0.152 4.492 4.640 0.007 0.000 0.193 10 D C 1.912 178.226 176.300 0.023 0.000 0.994 10 D CA 0.810 54.851 54.000 0.068 0.000 0.828 10 D CB -0.498 40.319 40.800 0.030 0.000 0.963 10 D HN 0.359 nan 8.370 nan 0.000 0.450 11 I N 0.575 121.123 120.570 -0.038 0.000 2.286 11 I HA -0.207 3.967 4.170 0.007 0.000 0.248 11 I C 2.140 178.202 176.117 -0.092 0.000 1.115 11 I CA 0.869 62.138 61.300 -0.053 0.000 1.392 11 I CB -0.181 37.782 38.000 -0.061 0.000 1.065 11 I HN -0.180 nan 8.210 nan 0.000 0.418 12 V N 0.732 120.524 119.914 -0.204 0.000 2.261 12 V HA -0.328 3.796 4.120 0.007 0.000 0.246 12 V C 2.592 178.529 176.094 -0.261 0.000 1.047 12 V CA 2.238 64.312 62.300 -0.376 0.000 1.015 12 V CB -1.086 30.154 31.823 -0.972 0.000 0.642 12 V HN 0.469 nan 8.190 nan 0.000 0.446 13 H N 0.362 119.404 119.070 -0.046 0.000 2.353 13 H HA -0.079 4.481 4.556 0.008 0.000 0.300 13 H C 2.564 177.917 175.328 0.041 0.000 1.090 13 H CA 1.749 57.857 56.048 0.099 0.000 1.327 13 H CB -0.114 29.732 29.762 0.140 0.000 1.383 13 H HN 0.373 nan 8.280 nan 0.000 0.508 14 R N -0.230 120.337 120.500 0.113 0.000 2.152 14 R HA -0.069 4.275 4.340 0.007 0.000 0.232 14 R C 2.118 178.426 176.300 0.013 0.000 1.117 14 R CA 1.504 57.639 56.100 0.058 0.000 0.981 14 R CB 0.023 30.350 30.300 0.045 0.000 0.870 14 R HN 0.243 nan 8.270 nan 0.000 0.451 15 T N 0.655 115.197 114.554 -0.019 0.000 2.901 15 T HA 0.067 4.421 4.350 0.007 0.000 0.252 15 T C 1.753 176.391 174.700 -0.103 0.000 1.035 15 T CA 0.504 62.581 62.100 -0.038 0.000 1.142 15 T CB 0.141 68.995 68.868 -0.024 0.000 0.869 15 T HN 0.001 nan 8.240 nan 0.000 0.442 16 I N 1.896 122.354 120.570 -0.187 0.000 2.353 16 I HA -0.054 4.120 4.170 0.007 0.000 0.248 16 I C 2.571 178.436 176.117 -0.421 0.000 1.119 16 I CA 1.179 62.242 61.300 -0.395 0.000 1.417 16 I CB -1.930 35.617 38.000 -0.755 0.000 1.078 16 I HN 0.220 nan 8.210 nan 0.000 0.421 17 T N 2.543 116.957 114.554 -0.233 0.000 2.607 17 T HA -0.115 4.239 4.350 0.007 0.000 0.267 17 T C -0.154 174.471 174.700 -0.125 0.000 1.049 17 T CA 2.043 64.062 62.100 -0.136 0.000 1.162 17 T CB -1.370 67.534 68.868 0.059 0.000 0.863 17 T HN 0.210 nan 8.240 nan 0.000 0.424 18 P HA -0.048 nan 4.420 nan 0.000 0.215 18 P C 1.661 178.898 177.300 -0.104 0.000 1.153 18 P CA 0.628 63.687 63.100 -0.067 0.000 0.853 18 P CB -0.216 31.462 31.700 -0.038 0.000 0.788 19 L N -0.544 120.592 121.223 -0.145 0.000 1.989 19 L HA -0.179 4.165 4.340 0.007 0.000 0.211 19 L C 2.260 178.981 176.870 -0.248 0.000 1.071 19 L CA 1.896 56.627 54.840 -0.182 0.000 0.749 19 L CB -1.236 40.705 42.059 -0.198 0.000 0.890 19 L HN -0.142 nan 8.230 nan 0.000 0.431 20 I N -0.394 119.996 120.570 -0.299 0.000 2.208 20 I HA -0.311 3.863 4.170 0.007 0.000 0.245 20 I C 2.520 178.538 176.117 -0.165 0.000 1.097 20 I CA 1.664 62.800 61.300 -0.274 0.000 1.363 20 I CB -0.392 37.424 38.000 -0.306 0.000 1.051 20 I HN 0.481 nan 8.210 nan 0.000 0.413 21 E N 1.259 121.384 120.200 -0.125 0.000 2.031 21 E HA -0.289 4.066 4.350 0.007 0.000 0.193 21 E C 2.139 178.700 176.600 -0.065 0.000 0.994 21 E CA 1.708 58.066 56.400 -0.071 0.000 0.800 21 E CB -0.164 29.508 29.700 -0.048 0.000 0.752 21 E HN 0.465 nan 8.360 nan 0.000 0.447 22 Q N -0.707 119.049 119.800 -0.073 0.000 2.119 22 Q HA -0.071 4.273 4.340 0.007 0.000 0.201 22 Q C 2.044 178.012 176.000 -0.053 0.000 0.972 22 Q CA 1.357 57.130 55.803 -0.051 0.000 0.847 22 Q CB 0.125 28.838 28.738 -0.041 0.000 0.903 22 Q HN 0.319 nan 8.270 nan 0.000 0.433 23 Q N 0.289 120.030 119.800 -0.098 0.000 2.392 23 Q HA 0.060 4.404 4.340 0.007 0.000 0.203 23 Q C -0.315 175.638 176.000 -0.079 0.000 0.917 23 Q CA 0.244 55.990 55.803 -0.095 0.000 0.939 23 Q CB 0.519 29.125 28.738 -0.221 0.000 1.063 23 Q HN 0.279 nan 8.270 nan 0.000 0.516 24 K N 0.819 121.172 120.400 -0.080 0.000 3.148 24 K HA -0.178 4.147 4.320 0.007 0.000 0.267 24 K C -0.548 176.018 176.600 -0.056 0.000 0.996 24 K CA 0.211 56.465 56.287 -0.055 0.000 0.737 24 K CB -1.990 30.491 32.500 -0.030 0.000 1.308 24 K HN 0.252 nan 8.250 nan 0.000 0.470 25 I N 0.975 121.485 120.570 -0.099 0.000 2.452 25 I HA 0.007 4.181 4.170 0.007 0.000 0.287 25 I C -0.953 175.164 176.117 0.000 0.000 1.079 25 I CA -1.975 59.283 61.300 -0.070 0.000 1.387 25 I CB 0.783 38.672 38.000 -0.185 0.000 1.404 25 I HN 0.028 nan 8.210 nan 0.000 0.522 26 P HA -0.007 nan 4.420 nan 0.000 0.217 26 P C 0.336 177.740 177.300 0.172 0.000 1.151 26 P CA 0.483 63.606 63.100 0.038 0.000 0.828 26 P CB 0.313 31.941 31.700 -0.122 0.000 0.788 27 G N -1.350 107.587 108.800 0.229 0.000 2.733 27 G HA2 0.658 4.622 3.960 0.007 0.000 0.297 27 G HA3 0.658 4.622 3.960 0.007 0.000 0.297 27 G C -1.959 173.191 174.900 0.417 0.000 1.422 27 G CA -0.351 44.947 45.100 0.331 0.000 0.942 27 G HN 0.032 nan 8.290 nan 0.000 0.510 28 M N 1.237 121.114 119.600 0.462 0.000 2.465 28 M HA 0.755 5.239 4.480 0.007 0.000 0.284 28 M C -1.425 175.179 176.300 0.508 0.000 1.212 28 M CA -0.528 55.005 55.300 0.387 0.000 0.910 28 M CB 2.319 35.025 32.600 0.178 0.000 1.725 28 M HN 1.119 nan 8.290 nan 0.000 0.477 29 A N 3.157 126.129 122.820 0.253 0.000 2.393 29 A HA 0.870 5.195 4.320 0.007 0.000 0.306 29 A C -1.786 175.980 177.584 0.303 0.000 1.050 29 A CA -0.632 51.593 52.037 0.314 0.000 0.724 29 A CB 1.805 20.929 19.000 0.206 0.000 1.248 29 A HN 0.634 nan 8.150 nan 0.000 0.424 30 V N 0.996 121.195 119.914 0.475 0.000 2.709 30 V HA 0.788 4.913 4.120 0.007 0.000 0.308 30 V C 0.159 176.532 176.094 0.466 0.000 1.062 30 V CA -0.234 62.324 62.300 0.430 0.000 0.901 30 V CB 1.834 33.941 31.823 0.473 0.000 1.003 30 V HN 1.403 nan 8.190 nan 0.000 0.425 31 A N 3.978 127.009 122.820 0.353 0.000 2.342 31 A HA 0.890 5.215 4.320 0.007 0.000 0.323 31 A C -1.026 176.694 177.584 0.226 0.000 1.125 31 A CA -0.568 51.643 52.037 0.289 0.000 0.785 31 A CB 1.732 20.880 19.000 0.247 0.000 1.221 31 A HN 0.665 nan 8.150 nan 0.000 0.463 32 V N 3.321 123.377 119.914 0.237 0.000 2.417 32 V HA 0.341 4.465 4.120 0.007 0.000 0.291 32 V C -0.802 175.390 176.094 0.163 0.000 1.024 32 V CA -0.336 62.089 62.300 0.207 0.000 0.861 32 V CB 1.266 33.241 31.823 0.254 0.000 0.985 32 V HN 0.711 nan 8.190 nan 0.000 0.436 33 I N 5.824 126.451 120.570 0.096 0.000 2.315 33 I HA 0.382 4.556 4.170 0.007 0.000 0.291 33 I C -0.650 175.559 176.117 0.155 0.000 1.006 33 I CA -0.397 60.933 61.300 0.051 0.000 1.265 33 I CB 0.750 38.718 38.000 -0.052 0.000 1.387 33 I HN 0.606 nan 8.210 nan 0.000 0.475 34 Y N 5.392 125.734 120.300 0.069 0.000 2.331 34 Y HA 0.333 4.887 4.550 0.007 0.000 0.326 34 Y C 0.033 175.972 175.900 0.064 0.000 1.020 34 Y CA -1.015 57.136 58.100 0.084 0.000 1.136 34 Y CB 1.202 39.758 38.460 0.160 0.000 1.157 34 Y HN 0.711 nan 8.280 nan 0.000 0.444 35 Q N 4.467 123.974 119.800 -0.487 0.000 2.416 35 Q HA -0.247 4.097 4.340 0.007 0.000 0.319 35 Q C 1.027 176.917 176.000 -0.184 0.000 1.318 35 Q CA 1.256 56.832 55.803 -0.378 0.000 0.915 35 Q CB -1.685 26.752 28.738 -0.501 0.000 1.184 35 Q HN 1.436 nan 8.270 nan 0.000 0.444 36 G N -0.364 108.354 108.800 -0.138 0.000 2.176 36 G HA2 -0.334 3.630 3.960 0.007 0.000 0.252 36 G HA3 -0.334 3.630 3.960 0.007 0.000 0.252 36 G C -0.143 174.690 174.900 -0.112 0.000 1.024 36 G CA 0.685 45.713 45.100 -0.119 0.000 0.755 36 G HN 0.321 nan 8.290 nan 0.000 0.507 37 K N 0.448 120.784 120.400 -0.106 0.000 2.427 37 K HA 0.538 4.862 4.320 0.007 0.000 0.252 37 K C -2.765 173.594 176.600 -0.401 0.000 0.931 37 K CA -2.071 54.077 56.287 -0.232 0.000 0.793 37 K CB 3.308 35.682 32.500 -0.211 0.000 1.211 37 K HN 0.016 nan 8.250 nan 0.000 0.426 38 P HA 0.248 nan 4.420 nan 0.000 0.294 38 P C -1.519 175.095 177.300 -1.143 0.000 1.294 38 P CA -0.404 62.301 63.100 -0.658 0.000 0.827 38 P CB 0.622 32.012 31.700 -0.517 0.000 0.992 39 Y N 1.621 121.619 120.300 -0.504 0.000 2.391 39 Y HA 0.446 5.001 4.550 0.008 0.000 0.341 39 Y C -0.067 175.474 175.900 -0.598 0.000 0.965 39 Y CA -0.599 57.201 58.100 -0.500 0.000 1.067 39 Y CB 1.785 40.153 38.460 -0.153 0.000 1.199 39 Y HN 0.287 nan 8.280 nan 0.000 0.450 40 Y N 2.597 122.736 120.300 -0.269 0.000 2.409 40 Y HA 0.687 5.241 4.550 0.007 0.000 0.339 40 Y C -0.990 174.497 175.900 -0.690 0.000 1.033 40 Y CA -1.620 56.330 58.100 -0.250 0.000 1.094 40 Y CB 1.242 39.622 38.460 -0.132 0.000 1.210 40 Y HN 0.369 nan 8.280 nan 0.000 0.456 41 F N 0.111 120.120 119.950 0.098 0.000 2.578 41 F HA 0.700 5.231 4.527 0.007 0.000 0.311 41 F C -0.364 175.243 175.800 -0.322 0.000 1.094 41 F CA -1.002 56.846 58.000 -0.254 0.000 0.923 41 F CB 2.446 41.206 39.000 -0.401 0.000 1.230 41 F HN 0.412 nan 8.300 nan 0.000 0.450 42 T N -1.595 112.706 114.554 -0.422 0.000 2.916 42 T HA 0.654 5.008 4.350 0.007 0.000 0.305 42 T C -1.624 172.890 174.700 -0.310 0.000 1.119 42 T CA -0.838 61.186 62.100 -0.126 0.000 1.008 42 T CB 1.856 70.734 68.868 0.016 0.000 1.129 42 T HN 0.610 nan 8.240 nan 0.000 0.480 43 W N 0.423 121.808 121.300 0.142 0.000 3.138 43 W HA 0.508 5.172 4.660 0.007 0.000 0.331 43 W C 0.787 177.334 176.519 0.046 0.000 1.166 43 W CA -0.235 57.166 57.345 0.093 0.000 1.212 43 W CB 1.822 31.343 29.460 0.102 0.000 1.399 43 W HN 1.403 nan 8.180 nan 0.000 0.514 44 G N 1.463 110.357 108.800 0.155 0.000 2.562 44 G HA2 -0.308 3.656 3.960 0.007 0.000 0.250 44 G HA3 -0.308 3.656 3.960 0.007 0.000 0.250 44 G C -1.720 173.016 174.900 -0.273 0.000 1.269 44 G CA -0.280 44.821 45.100 0.002 0.000 0.919 44 G HN 0.487 nan 8.290 nan 0.000 0.574 45 Y N 0.635 121.027 120.300 0.153 0.000 2.335 45 Y HA 0.593 5.147 4.550 0.007 0.000 0.338 45 Y C 1.396 177.403 175.900 0.178 0.000 0.977 45 Y CA 0.224 58.402 58.100 0.130 0.000 1.114 45 Y CB 1.853 40.348 38.460 0.058 0.000 1.182 45 Y HN 0.845 nan 8.280 nan 0.000 0.463 46 A N 1.438 124.417 122.820 0.265 0.000 1.929 46 A HA -0.055 4.269 4.320 0.007 0.000 0.216 46 A C 0.300 178.108 177.584 0.373 0.000 1.176 46 A CA 1.593 53.769 52.037 0.231 0.000 0.628 46 A CB 0.020 19.095 19.000 0.125 0.000 0.816 46 A HN 0.649 nan 8.150 nan 0.000 0.444 47 D N -1.372 119.275 120.400 0.411 0.000 2.478 47 D HA 0.379 5.024 4.640 0.007 0.000 0.240 47 D C 0.567 177.044 176.300 0.296 0.000 1.364 47 D CA -0.465 53.799 54.000 0.440 0.000 0.987 47 D CB 0.632 41.679 40.800 0.412 0.000 1.328 47 D HN 0.123 nan 8.370 nan 0.000 0.584 48 I N 2.198 122.876 120.570 0.180 0.000 2.179 48 I HA -0.209 3.966 4.170 0.007 0.000 0.242 48 I C 2.476 178.514 176.117 -0.132 0.000 1.088 48 I CA 1.270 62.492 61.300 -0.130 0.000 1.357 48 I CB -0.120 37.694 38.000 -0.310 0.000 1.051 48 I HN 0.453 nan 8.210 nan 0.000 0.409 49 A N 0.828 123.618 122.820 -0.051 0.000 1.883 49 A HA -0.219 4.106 4.320 0.007 0.000 0.217 49 A C 2.211 179.774 177.584 -0.036 0.000 1.186 49 A CA 1.727 53.723 52.037 -0.068 0.000 0.624 49 A CB -0.428 18.518 19.000 -0.089 0.000 0.822 49 A HN 0.363 nan 8.150 nan 0.000 0.444 50 K N -0.873 119.542 120.400 0.025 0.000 2.404 50 K HA 0.097 4.422 4.320 0.007 0.000 0.194 50 K C -0.411 176.245 176.600 0.093 0.000 1.023 50 K CA 0.296 56.620 56.287 0.061 0.000 1.094 50 K CB 0.142 32.703 32.500 0.101 0.000 0.841 50 K HN 0.479 nan 8.250 nan 0.000 0.523 51 K N 1.383 121.834 120.400 0.084 0.000 3.071 51 K HA -0.169 4.156 4.320 0.007 0.000 0.265 51 K C -0.756 176.073 176.600 0.382 0.000 1.060 51 K CA 0.524 56.917 56.287 0.176 0.000 0.767 51 K CB -1.152 31.406 32.500 0.096 0.000 1.241 51 K HN 0.159 nan 8.250 nan 0.000 0.486 52 Q N 0.583 120.591 119.800 0.348 0.000 2.279 52 Q HA 0.238 4.583 4.340 0.007 0.000 0.256 52 Q C -2.130 174.000 176.000 0.217 0.000 0.937 52 Q CA -1.940 54.011 55.803 0.246 0.000 0.933 52 Q CB 0.937 29.794 28.738 0.198 0.000 1.189 52 Q HN 0.118 nan 8.270 nan 0.000 0.417 53 P HA 0.106 nan 4.420 nan 0.000 0.276 53 P C -0.187 177.109 177.300 -0.007 0.000 1.244 53 P CA -0.444 62.575 63.100 -0.136 0.000 0.801 53 P CB 0.834 32.458 31.700 -0.127 0.000 1.006 54 V N 2.219 122.144 119.914 0.018 0.000 2.585 54 V HA 0.171 4.295 4.120 0.007 0.000 0.296 54 V C 1.266 177.417 176.094 0.096 0.000 1.035 54 V CA 0.817 63.199 62.300 0.137 0.000 1.084 54 V CB -0.077 31.930 31.823 0.306 0.000 0.953 54 V HN 0.864 nan 8.190 nan 0.000 0.483 55 T N 1.493 116.108 114.554 0.101 0.000 2.858 55 T HA 0.376 4.730 4.350 0.007 0.000 0.285 55 T C 0.440 175.176 174.700 0.060 0.000 1.052 55 T CA -0.763 61.365 62.100 0.046 0.000 1.009 55 T CB 1.652 70.525 68.868 0.007 0.000 1.241 55 T HN 0.435 nan 8.240 nan 0.000 0.542 56 Q N -0.340 119.439 119.800 -0.035 0.000 2.488 56 Q HA 0.024 4.368 4.340 0.007 0.000 0.211 56 Q C 1.446 177.381 176.000 -0.109 0.000 0.967 56 Q CA 0.704 56.436 55.803 -0.118 0.000 0.926 56 Q CB 0.051 28.601 28.738 -0.312 0.000 0.992 56 Q HN 0.439 nan 8.270 nan 0.000 0.506 57 Q N -0.482 119.279 119.800 -0.066 0.000 2.282 57 Q HA 0.105 4.449 4.340 0.007 0.000 0.206 57 Q C 0.023 176.032 176.000 0.014 0.000 0.878 57 Q CA 0.296 56.054 55.803 -0.076 0.000 0.944 57 Q CB 0.831 29.501 28.738 -0.113 0.000 1.100 57 Q HN 0.166 nan 8.270 nan 0.000 0.509 58 T N 1.921 116.520 114.554 0.076 0.000 2.888 58 T HA 0.217 4.571 4.350 0.007 0.000 0.301 58 T C 0.443 175.196 174.700 0.089 0.000 1.001 58 T CA 0.067 62.197 62.100 0.051 0.000 1.147 58 T CB 0.397 69.279 68.868 0.023 0.000 0.931 58 T HN 0.086 nan 8.240 nan 0.000 0.541 59 L N 4.123 125.363 121.223 0.027 0.000 2.305 59 L HA 0.494 4.839 4.340 0.007 0.000 0.281 59 L C -0.439 176.423 176.870 -0.014 0.000 1.085 59 L CA -0.465 54.409 54.840 0.057 0.000 0.813 59 L CB 0.341 42.379 42.059 -0.036 0.000 1.157 59 L HN 0.533 nan 8.230 nan 0.000 0.436 60 F N 0.532 120.539 119.950 0.094 0.000 2.522 60 F HA 0.347 4.878 4.527 0.007 0.000 0.324 60 F C 0.446 176.062 175.800 -0.308 0.000 1.077 60 F CA -0.853 57.178 58.000 0.052 0.000 0.944 60 F CB 1.495 40.657 39.000 0.271 0.000 1.175 60 F HN 0.399 nan 8.300 nan 0.000 0.468 61 E N 2.752 122.482 120.200 -0.784 0.000 2.299 61 E HA 0.123 4.477 4.350 0.007 0.000 0.272 61 E C 0.536 177.078 176.600 -0.098 0.000 1.043 61 E CA -0.010 56.083 56.400 -0.512 0.000 0.895 61 E CB 0.764 30.022 29.700 -0.736 0.000 1.011 61 E HN 0.615 nan 8.360 nan 0.000 0.432 62 L N 3.013 124.250 121.223 0.023 0.000 2.395 62 L HA 0.019 4.363 4.340 0.007 0.000 0.218 62 L C 1.471 178.444 176.870 0.171 0.000 1.130 62 L CA 0.555 55.474 54.840 0.132 0.000 0.826 62 L CB -0.875 41.269 42.059 0.142 0.000 0.941 62 L HN 0.903 nan 8.230 nan 0.000 0.451 63 G N 0.288 109.189 108.800 0.168 0.000 2.596 63 G HA2 -0.395 3.570 3.960 0.007 0.000 0.295 63 G HA3 -0.395 3.570 3.960 0.007 0.000 0.295 63 G C 0.848 175.896 174.900 0.247 0.000 1.240 63 G CA 0.359 45.596 45.100 0.229 0.000 0.985 63 G HN 0.198 nan 8.290 nan 0.000 0.555 64 S N -0.228 115.621 115.700 0.249 0.000 2.493 64 S HA -0.018 4.456 4.470 0.007 0.000 0.243 64 S C 2.432 177.159 174.600 0.210 0.000 0.991 64 S CA 1.371 59.730 58.200 0.265 0.000 0.957 64 S CB -0.209 63.188 63.200 0.330 0.000 0.756 64 S HN 0.762 nan 8.310 nan 0.000 0.521 65 V N 1.575 121.598 119.914 0.182 0.000 2.688 65 V HA -0.174 3.951 4.120 0.007 0.000 0.256 65 V C 2.206 178.388 176.094 0.147 0.000 1.084 65 V CA 1.593 63.972 62.300 0.132 0.000 1.103 65 V CB -0.900 31.024 31.823 0.167 0.000 0.688 65 V HN 0.461 nan 8.190 nan 0.000 0.480 66 S N -0.118 115.710 115.700 0.213 0.000 2.402 66 S HA -0.270 4.205 4.470 0.007 0.000 0.233 66 S C 1.900 176.640 174.600 0.234 0.000 1.030 66 S CA 1.544 59.906 58.200 0.271 0.000 1.003 66 S CB -0.318 62.987 63.200 0.175 0.000 0.813 66 S HN 0.670 nan 8.310 nan 0.000 0.477 67 K N 0.894 121.390 120.400 0.160 0.000 2.211 67 K HA -0.123 4.201 4.320 0.007 0.000 0.204 67 K C 2.482 179.102 176.600 0.032 0.000 1.047 67 K CA 1.622 57.988 56.287 0.130 0.000 0.935 67 K CB -0.611 31.989 32.500 0.168 0.000 0.728 67 K HN 0.649 nan 8.250 nan 0.000 0.452 68 T N -0.757 113.709 114.554 -0.146 0.000 2.777 68 T HA -0.136 4.218 4.350 0.007 0.000 0.266 68 T C 1.781 176.459 174.700 -0.037 0.000 1.040 68 T CA 0.905 62.751 62.100 -0.423 0.000 1.141 68 T CB -0.440 67.777 68.868 -1.085 0.000 0.868 68 T HN 0.024 nan 8.240 nan 0.000 0.444 69 F N 2.292 122.287 119.950 0.076 0.000 2.134 69 F HA -0.001 4.530 4.527 0.006 0.000 0.299 69 F C 3.028 178.880 175.800 0.086 0.000 1.097 69 F CA 1.486 59.489 58.000 0.006 0.000 1.264 69 F CB -1.286 37.607 39.000 -0.179 0.000 1.001 69 F HN 0.163 nan 8.300 nan 0.000 0.479 70 T N -0.648 114.098 114.554 0.320 0.000 2.746 70 T HA -0.127 4.228 4.350 0.007 0.000 0.267 70 T C 2.363 177.253 174.700 0.317 0.000 1.039 70 T CA 1.401 63.705 62.100 0.340 0.000 1.142 70 T CB -1.020 68.046 68.868 0.329 0.000 0.866 70 T HN 0.439 nan 8.240 nan 0.000 0.444 71 G N 0.855 109.804 108.800 0.248 0.000 2.402 71 G HA2 -0.143 3.821 3.960 0.007 0.000 0.216 71 G HA3 -0.143 3.821 3.960 0.007 0.000 0.216 71 G C 1.693 176.750 174.900 0.261 0.000 1.162 71 G CA 0.691 45.930 45.100 0.231 0.000 0.777 71 G HN 0.429 nan 8.290 nan 0.000 0.539 72 V N 0.587 120.665 119.914 0.273 0.000 2.358 72 V HA -0.090 4.035 4.120 0.007 0.000 0.246 72 V C 2.665 178.884 176.094 0.208 0.000 1.047 72 V CA 1.509 63.983 62.300 0.290 0.000 1.035 72 V CB -0.322 31.776 31.823 0.458 0.000 0.658 72 V HN 0.346 nan 8.190 nan 0.000 0.452 73 L N 1.273 122.592 121.223 0.161 0.000 2.046 73 L HA -0.047 4.297 4.340 0.007 0.000 0.208 73 L C 2.350 179.235 176.870 0.025 0.000 1.077 73 L CA 2.453 57.307 54.840 0.023 0.000 0.747 73 L CB -1.265 40.722 42.059 -0.120 0.000 0.896 73 L HN 0.277 nan 8.230 nan 0.000 0.432 74 G N -1.004 107.869 108.800 0.120 0.000 2.459 74 G HA2 -0.272 3.692 3.960 0.007 0.000 0.217 74 G HA3 -0.272 3.692 3.960 0.007 0.000 0.217 74 G C 1.541 176.548 174.900 0.178 0.000 1.183 74 G CA 0.674 45.864 45.100 0.150 0.000 0.776 74 G HN 0.602 nan 8.290 nan 0.000 0.552 75 G N 0.595 109.518 108.800 0.206 0.000 2.440 75 G HA2 -0.267 3.697 3.960 0.007 0.000 0.218 75 G HA3 -0.267 3.697 3.960 0.007 0.000 0.218 75 G C 1.468 176.428 174.900 0.099 0.000 1.154 75 G CA 1.470 46.666 45.100 0.160 0.000 0.767 75 G HN 0.528 nan 8.290 nan 0.000 0.552 76 D N 0.505 120.950 120.400 0.076 0.000 2.117 76 D HA 0.042 4.686 4.640 0.007 0.000 0.197 76 D C 2.668 178.971 176.300 0.004 0.000 0.987 76 D CA 1.479 55.500 54.000 0.034 0.000 0.829 76 D CB -0.296 40.514 40.800 0.018 0.000 0.961 76 D HN 0.244 nan 8.370 nan 0.000 0.460 77 A N 0.023 122.832 122.820 -0.019 0.000 1.933 77 A HA -0.093 4.231 4.320 0.007 0.000 0.218 77 A C 2.325 179.897 177.584 -0.019 0.000 1.175 77 A CA 1.133 53.138 52.037 -0.052 0.000 0.628 77 A CB -0.770 18.158 19.000 -0.120 0.000 0.814 77 A HN 0.392 nan 8.150 nan 0.000 0.444 78 I N -0.112 120.470 120.570 0.021 0.000 2.142 78 I HA -0.293 3.881 4.170 0.007 0.000 0.240 78 I C 2.965 179.106 176.117 0.039 0.000 1.078 78 I CA 1.220 62.548 61.300 0.046 0.000 1.343 78 I CB -0.426 37.626 38.000 0.087 0.000 1.046 78 I HN 0.329 nan 8.210 nan 0.000 0.405 79 A N 0.739 123.582 122.820 0.039 0.000 1.978 79 A HA -0.201 4.123 4.320 0.007 0.000 0.220 79 A C 2.322 179.916 177.584 0.017 0.000 1.170 79 A CA 1.519 53.574 52.037 0.030 0.000 0.636 79 A CB -0.630 18.388 19.000 0.030 0.000 0.810 79 A HN 0.361 nan 8.150 nan 0.000 0.448 80 R N -1.385 119.119 120.500 0.007 0.000 2.316 80 R HA 0.118 4.462 4.340 0.007 0.000 0.202 80 R C 1.357 177.661 176.300 0.005 0.000 1.029 80 R CA 0.530 56.629 56.100 -0.001 0.000 1.018 80 R CB -0.278 30.012 30.300 -0.017 0.000 0.888 80 R HN 0.706 nan 8.270 nan 0.000 0.471 81 G N 1.091 109.900 108.800 0.015 0.000 2.179 81 G HA2 -0.328 3.636 3.960 0.007 0.000 0.257 81 G HA3 -0.328 3.636 3.960 0.007 0.000 0.257 81 G C 0.490 175.408 174.900 0.029 0.000 1.010 81 G CA 0.673 45.788 45.100 0.026 0.000 0.736 81 G HN 0.455 nan 8.290 nan 0.000 0.513 82 E N -0.683 119.522 120.200 0.008 0.000 2.112 82 E HA 0.187 4.541 4.350 0.007 0.000 0.190 82 E C 1.598 178.212 176.600 0.023 0.000 0.979 82 E CA 1.218 57.620 56.400 0.003 0.000 0.814 82 E CB 0.104 29.775 29.700 -0.048 0.000 0.762 82 E HN 0.922 nan 8.360 nan 0.000 0.460 83 I N -2.890 117.676 120.570 -0.007 0.000 3.174 83 I HA 0.506 4.680 4.170 0.007 0.000 0.313 83 I C -1.212 174.953 176.117 0.081 0.000 1.155 83 I CA -1.228 60.075 61.300 0.006 0.000 0.977 83 I CB 2.275 40.128 38.000 -0.245 0.000 1.248 83 I HN -0.357 nan 8.210 nan 0.000 0.453 84 K N 2.196 122.681 120.400 0.142 0.000 2.422 84 K HA 0.498 4.823 4.320 0.007 0.000 0.251 84 K C 0.005 176.687 176.600 0.137 0.000 0.933 84 K CA -0.778 55.583 56.287 0.123 0.000 0.798 84 K CB 2.895 35.467 32.500 0.119 0.000 1.238 84 K HN 0.615 nan 8.250 nan 0.000 0.428 85 L N 1.009 122.295 121.223 0.105 0.000 2.275 85 L HA -0.139 4.205 4.340 0.007 0.000 0.215 85 L C 1.925 178.828 176.870 0.055 0.000 1.119 85 L CA 1.242 56.127 54.840 0.073 0.000 0.790 85 L CB -0.196 41.858 42.059 -0.007 0.000 0.919 85 L HN 0.705 nan 8.230 nan 0.000 0.443 86 S N -2.693 113.049 115.700 0.069 0.000 2.527 86 S HA -0.000 4.474 4.470 0.007 0.000 0.222 86 S C 0.589 175.248 174.600 0.098 0.000 0.985 86 S CA -0.301 57.936 58.200 0.062 0.000 0.921 86 S CB -0.338 62.897 63.200 0.058 0.000 0.772 86 S HN 0.219 nan 8.310 nan 0.000 0.529 87 D N 4.057 124.544 120.400 0.146 0.000 2.424 87 D HA 0.282 4.926 4.640 0.007 0.000 0.244 87 D C -2.581 173.832 176.300 0.188 0.000 1.134 87 D CA -1.466 52.641 54.000 0.178 0.000 0.881 87 D CB 0.597 41.589 40.800 0.320 0.000 1.191 87 D HN 0.172 nan 8.370 nan 0.000 0.445 88 P HA 0.020 nan 4.420 nan 0.000 0.268 88 P C 0.796 178.224 177.300 0.213 0.000 1.205 88 P CA -0.036 63.169 63.100 0.176 0.000 0.771 88 P CB 0.555 32.327 31.700 0.121 0.000 0.858 89 T N 0.651 115.370 114.554 0.275 0.000 2.759 89 T HA -0.164 4.191 4.350 0.007 0.000 0.269 89 T C 1.617 176.433 174.700 0.193 0.000 1.042 89 T CA 2.351 64.615 62.100 0.274 0.000 1.140 89 T CB -1.017 68.042 68.868 0.319 0.000 0.864 89 T HN 0.616 nan 8.240 nan 0.000 0.455 90 T N 0.331 114.966 114.554 0.135 0.000 3.007 90 T HA 0.015 4.369 4.350 0.007 0.000 0.270 90 T C 1.726 176.429 174.700 0.005 0.000 1.107 90 T CA 0.926 63.060 62.100 0.058 0.000 1.118 90 T CB -0.237 68.658 68.868 0.046 0.000 0.889 90 T HN 0.374 nan 8.240 nan 0.000 0.506 91 K N 0.317 120.676 120.400 -0.069 0.000 2.211 91 K HA -0.112 4.212 4.320 0.007 0.000 0.204 91 K C 0.967 177.245 176.600 -0.538 0.000 1.047 91 K CA 1.306 57.391 56.287 -0.336 0.000 0.935 91 K CB -0.180 32.019 32.500 -0.502 0.000 0.728 91 K HN 0.590 nan 8.250 nan 0.000 0.452 92 Y N -2.851 117.484 120.300 0.059 0.000 2.481 92 Y HA 0.136 4.685 4.550 -0.002 0.000 0.247 92 Y C 0.049 176.003 175.900 0.090 0.000 1.151 92 Y CA -0.732 57.386 58.100 0.030 0.000 1.238 92 Y CB 0.744 39.185 38.460 -0.031 0.000 1.179 92 Y HN 0.097 nan 8.280 nan 0.000 0.524 93 W N 3.181 124.470 121.300 -0.018 0.000 1.949 93 W HA 0.388 5.051 4.660 0.004 0.000 0.299 93 W C -2.442 174.020 176.519 -0.095 0.000 0.959 93 W CA -3.426 53.873 57.345 -0.075 0.000 1.665 93 W CB 0.884 30.252 29.460 -0.155 0.000 1.829 93 W HN -0.143 nan 8.180 nan 0.000 0.375 94 P HA -0.185 nan 4.420 nan 0.000 0.221 94 P C 0.929 178.180 177.300 -0.080 0.000 1.145 94 P CA 1.651 64.756 63.100 0.008 0.000 0.795 94 P CB 0.484 32.196 31.700 0.019 0.000 0.775 95 E N -0.657 119.472 120.200 -0.119 0.000 2.338 95 E HA -0.081 4.274 4.350 0.007 0.000 0.197 95 E C 0.708 177.032 176.600 -0.460 0.000 1.007 95 E CA 0.286 56.539 56.400 -0.244 0.000 0.849 95 E CB -0.706 28.892 29.700 -0.169 0.000 0.774 95 E HN 0.123 nan 8.360 nan 0.000 0.506 96 L N 1.617 122.455 121.223 -0.643 0.000 2.395 96 L HA 0.090 4.434 4.340 0.007 0.000 0.268 96 L C 0.828 177.511 176.870 -0.311 0.000 1.223 96 L CA 0.447 54.875 54.840 -0.687 0.000 1.093 96 L CB -0.206 41.277 42.059 -0.960 0.000 1.349 96 L HN 0.041 nan 8.230 nan 0.000 0.427 97 T N -0.379 114.066 114.554 -0.182 0.000 3.044 97 T HA 0.357 4.712 4.350 0.007 0.000 0.250 97 T C 0.915 175.634 174.700 0.032 0.000 1.081 97 T CA 0.234 62.301 62.100 -0.055 0.000 1.040 97 T CB 0.020 68.856 68.868 -0.053 0.000 0.962 97 T HN 0.516 nan 8.240 nan 0.000 0.506 98 A N 2.524 125.393 122.820 0.081 0.000 2.498 98 A HA 0.330 4.655 4.320 0.007 0.000 0.239 98 A C 1.554 179.259 177.584 0.202 0.000 1.068 98 A CA -0.097 52.030 52.037 0.149 0.000 0.766 98 A CB 0.284 19.406 19.000 0.203 0.000 1.003 98 A HN 0.660 nan 8.150 nan 0.000 0.497 99 K N 1.353 121.809 120.400 0.094 0.000 2.211 99 K HA -0.184 4.141 4.320 0.007 0.000 0.203 99 K C 1.492 178.110 176.600 0.030 0.000 1.050 99 K CA 1.274 57.597 56.287 0.060 0.000 0.945 99 K CB -0.050 32.458 32.500 0.012 0.000 0.732 99 K HN 0.774 nan 8.250 nan 0.000 0.451 100 Q N 0.683 120.454 119.800 -0.049 0.000 2.364 100 Q HA -0.174 4.170 4.340 0.007 0.000 0.209 100 Q C 0.961 176.823 176.000 -0.229 0.000 0.977 100 Q CA 1.282 56.952 55.803 -0.223 0.000 0.885 100 Q CB -0.562 27.905 28.738 -0.450 0.000 0.941 100 Q HN 0.607 nan 8.270 nan 0.000 0.464 101 W N 1.811 123.153 121.300 0.069 0.000 2.800 101 W HA 0.112 4.778 4.660 0.009 0.000 0.249 101 W C 0.117 176.698 176.519 0.104 0.000 1.294 101 W CA -0.313 57.106 57.345 0.123 0.000 1.402 101 W CB -0.105 29.417 29.460 0.102 0.000 1.126 101 W HN 0.096 nan 8.180 nan 0.000 0.652 102 N N 0.383 119.213 118.700 0.218 0.000 2.411 102 N HA 0.273 5.018 4.740 0.007 0.000 0.265 102 N C 1.013 176.610 175.510 0.145 0.000 1.266 102 N CA 1.587 54.733 53.050 0.160 0.000 0.889 102 N CB 0.389 38.935 38.487 0.099 0.000 1.069 102 N HN 0.176 nan 8.380 nan 0.000 0.476 103 G N 2.112 111.021 108.800 0.182 0.000 2.195 103 G HA2 -0.268 3.696 3.960 0.007 0.000 0.246 103 G HA3 -0.268 3.696 3.960 0.007 0.000 0.246 103 G C 0.128 175.204 174.900 0.293 0.000 0.984 103 G CA -0.463 44.756 45.100 0.198 0.000 0.633 103 G HN 0.524 nan 8.290 nan 0.000 0.525 104 I N 3.131 123.894 120.570 0.323 0.000 2.322 104 I HA 0.361 4.535 4.170 0.007 0.000 0.292 104 I C 1.262 177.670 176.117 0.486 0.000 1.060 104 I CA 0.172 61.750 61.300 0.463 0.000 1.309 104 I CB 0.905 39.140 38.000 0.392 0.000 1.415 104 I HN 0.303 nan 8.210 nan 0.000 0.492 105 T N 3.080 117.927 114.554 0.488 0.000 2.881 105 T HA 0.416 4.771 4.350 0.007 0.000 0.278 105 T C 1.248 176.075 174.700 0.213 0.000 0.982 105 T CA -0.828 61.410 62.100 0.230 0.000 0.989 105 T CB 1.408 70.288 68.868 0.020 0.000 1.058 105 T HN 0.430 nan 8.240 nan 0.000 0.529 106 L N 0.425 121.769 121.223 0.201 0.000 2.131 106 L HA -0.022 4.323 4.340 0.007 0.000 0.210 106 L C 2.530 179.441 176.870 0.067 0.000 1.092 106 L CA 0.827 55.815 54.840 0.247 0.000 0.759 106 L CB -0.807 41.440 42.059 0.313 0.000 0.903 106 L HN 0.611 nan 8.230 nan 0.000 0.435 107 L N -0.193 120.995 121.223 -0.059 0.000 1.989 107 L HA -0.265 4.079 4.340 0.007 0.000 0.211 107 L C 2.414 179.234 176.870 -0.084 0.000 1.071 107 L CA 1.998 56.725 54.840 -0.188 0.000 0.749 107 L CB -0.680 41.265 42.059 -0.190 0.000 0.890 107 L HN 0.234 nan 8.230 nan 0.000 0.431 108 H N -0.953 118.192 119.070 0.124 0.000 2.319 108 H HA -0.193 4.368 4.556 0.008 0.000 0.297 108 H C 2.252 177.589 175.328 0.014 0.000 1.097 108 H CA 1.861 57.972 56.048 0.105 0.000 1.285 108 H CB -0.271 29.579 29.762 0.147 0.000 1.368 108 H HN 0.326 nan 8.280 nan 0.000 0.495 109 L N 0.141 121.462 121.223 0.164 0.000 2.017 109 L HA -0.195 4.150 4.340 0.007 0.000 0.208 109 L C 2.842 179.647 176.870 -0.109 0.000 1.073 109 L CA 0.911 55.816 54.840 0.108 0.000 0.745 109 L CB -0.549 41.646 42.059 0.227 0.000 0.894 109 L HN 0.363 nan 8.230 nan 0.000 0.432 110 A N -0.360 122.224 122.820 -0.394 0.000 2.019 110 A HA -0.154 4.170 4.320 0.007 0.000 0.219 110 A C 2.062 179.223 177.584 -0.705 0.000 1.164 110 A CA 2.010 53.538 52.037 -0.847 0.000 0.644 110 A CB -0.641 17.411 19.000 -1.580 0.000 0.805 110 A HN 0.539 nan 8.150 nan 0.000 0.449 111 T N -6.768 107.489 114.554 -0.496 0.000 3.132 111 T HA 0.328 4.683 4.350 0.007 0.000 0.274 111 T C 0.201 174.645 174.700 -0.426 0.000 1.011 111 T CA 0.204 62.021 62.100 -0.472 0.000 0.899 111 T CB -0.437 68.455 68.868 0.039 0.000 1.089 111 T HN 0.656 nan 8.240 nan 0.000 0.543 112 Y N 0.952 121.245 120.300 -0.012 0.000 4.272 112 Y HA -0.248 4.307 4.550 0.009 0.000 0.232 112 Y C 1.215 177.098 175.900 -0.027 0.000 1.149 112 Y CA 0.488 58.585 58.100 -0.005 0.000 1.961 112 Y CB -3.141 35.332 38.460 0.023 0.000 1.611 112 Y HN 0.610 nan 8.280 nan 0.000 0.682 113 T N -4.273 110.285 114.554 0.007 0.000 3.215 113 T HA 0.690 5.044 4.350 0.007 0.000 0.271 113 T C 1.420 176.097 174.700 -0.038 0.000 1.012 113 T CA 0.183 62.210 62.100 -0.123 0.000 0.899 113 T CB 0.530 69.060 68.868 -0.563 0.000 1.089 113 T HN 0.497 nan 8.240 nan 0.000 0.552 114 A N 1.150 124.016 122.820 0.078 0.000 2.119 114 A HA 0.579 4.904 4.320 0.007 0.000 0.217 114 A C 1.912 179.583 177.584 0.145 0.000 1.153 114 A CA 0.606 52.683 52.037 0.067 0.000 0.692 114 A CB -0.766 18.280 19.000 0.076 0.000 0.799 114 A HN 1.441 nan 8.150 nan 0.000 0.458 115 G N -3.199 105.758 108.800 0.261 0.000 2.148 115 G HA2 0.393 4.357 3.960 0.007 0.000 0.120 115 G HA3 0.393 4.357 3.960 0.007 0.000 0.120 115 G C 0.972 176.046 174.900 0.289 0.000 1.034 115 G CA 0.325 45.639 45.100 0.358 0.000 0.710 115 G HN 1.990 nan 8.290 nan 0.000 0.495 116 G N -0.637 108.363 108.800 0.333 0.000 2.226 116 G HA2 -0.059 3.905 3.960 0.007 0.000 0.176 116 G HA3 -0.059 3.905 3.960 0.007 0.000 0.176 116 G C 0.367 175.413 174.900 0.243 0.000 1.042 116 G CA -0.034 45.102 45.100 0.060 0.000 0.732 116 G HN 1.192 nan 8.290 nan 0.000 0.494 117 L N 1.329 122.578 121.223 0.044 0.000 2.506 117 L HA 0.259 4.603 4.340 0.007 0.000 0.281 117 L C -0.923 175.926 176.870 -0.034 0.000 1.228 117 L CA -1.197 53.424 54.840 -0.365 0.000 0.850 117 L CB 0.405 42.203 42.059 -0.435 0.000 1.110 117 L HN 0.116 nan 8.230 nan 0.000 0.496 118 P HA -0.019 nan 4.420 nan 0.000 0.274 118 P C 0.683 178.030 177.300 0.078 0.000 1.237 118 P CA -0.450 62.710 63.100 0.101 0.000 0.793 118 P CB 0.984 32.789 31.700 0.175 0.000 0.977 119 L N -0.011 121.251 121.223 0.065 0.000 2.042 119 L HA -0.131 4.214 4.340 0.007 0.000 0.210 119 L C 0.575 177.462 176.870 0.028 0.000 1.076 119 L CA 2.115 56.980 54.840 0.041 0.000 0.749 119 L CB -0.164 41.932 42.059 0.062 0.000 0.893 119 L HN 0.447 nan 8.230 nan 0.000 0.432 120 Q N -0.211 119.603 119.800 0.023 0.000 2.377 120 Q HA 0.338 4.682 4.340 0.007 0.000 0.271 120 Q C -0.678 175.277 176.000 -0.074 0.000 1.077 120 Q CA -0.648 55.147 55.803 -0.014 0.000 0.820 120 Q CB 2.605 31.322 28.738 -0.035 0.000 1.347 120 Q HN -0.080 nan 8.270 nan 0.000 0.444 121 V N 3.249 123.073 119.914 -0.151 0.000 2.555 121 V HA 0.152 4.276 4.120 0.007 0.000 0.286 121 V C -1.950 173.941 176.094 -0.338 0.000 1.044 121 V CA -1.159 60.876 62.300 -0.443 0.000 1.026 121 V CB 0.321 31.908 31.823 -0.393 0.000 0.981 121 V HN 0.602 nan 8.190 nan 0.000 0.480 122 P HA 0.082 nan 4.420 nan 0.000 0.267 122 P C 0.330 177.539 177.300 -0.152 0.000 1.200 122 P CA 0.005 62.983 63.100 -0.203 0.000 0.772 122 P CB 0.537 32.141 31.700 -0.160 0.000 0.855 123 D N 0.911 121.264 120.400 -0.079 0.000 2.149 123 D HA -0.189 4.456 4.640 0.007 0.000 0.198 123 D C 1.391 177.666 176.300 -0.042 0.000 0.990 123 D CA 1.340 55.312 54.000 -0.046 0.000 0.839 123 D CB -0.038 40.749 40.800 -0.021 0.000 0.948 123 D HN 0.476 nan 8.370 nan 0.000 0.460 124 E N -0.144 120.031 120.200 -0.042 0.000 2.209 124 E HA -0.068 4.286 4.350 0.007 0.000 0.196 124 E C 0.205 176.785 176.600 -0.034 0.000 0.993 124 E CA 0.335 56.719 56.400 -0.026 0.000 0.819 124 E CB 0.008 29.700 29.700 -0.012 0.000 0.745 124 E HN 0.126 nan 8.360 nan 0.000 0.477 125 V N 1.508 121.376 119.914 -0.078 0.000 2.405 125 V HA 0.065 4.189 4.120 0.007 0.000 0.264 125 V C 0.801 176.863 176.094 -0.052 0.000 1.048 125 V CA 0.421 62.671 62.300 -0.083 0.000 0.966 125 V CB 1.050 32.744 31.823 -0.214 0.000 1.015 125 V HN 0.115 nan 8.190 nan 0.000 0.477 126 K N 2.131 122.523 120.400 -0.014 0.000 2.625 126 K HA 0.171 4.496 4.320 0.007 0.000 0.202 126 K C 1.011 177.617 176.600 0.010 0.000 1.412 126 K CA 0.355 56.639 56.287 -0.005 0.000 0.989 126 K CB 0.346 32.846 32.500 -0.000 0.000 1.682 126 K HN 0.695 nan 8.250 nan 0.000 0.496 127 S N 0.599 116.314 115.700 0.026 0.000 2.624 127 S HA 0.029 4.503 4.470 0.007 0.000 0.263 127 S C 1.335 175.975 174.600 0.067 0.000 1.287 127 S CA -0.011 58.212 58.200 0.038 0.000 0.990 127 S CB 1.420 64.645 63.200 0.041 0.000 0.950 127 S HN 0.280 nan 8.310 nan 0.000 0.561 128 S N 0.907 116.649 115.700 0.070 0.000 2.382 128 S HA -0.181 4.294 4.470 0.007 0.000 0.228 128 S C 2.030 176.739 174.600 0.182 0.000 1.027 128 S CA 1.312 59.583 58.200 0.118 0.000 0.991 128 S CB -1.446 61.806 63.200 0.085 0.000 0.823 128 S HN 1.109 nan 8.310 nan 0.000 0.469 129 S N 2.130 117.908 115.700 0.130 0.000 2.383 129 S HA -0.143 4.332 4.470 0.007 0.000 0.227 129 S C 1.493 176.172 174.600 0.132 0.000 1.026 129 S CA 1.147 59.423 58.200 0.127 0.000 0.981 129 S CB -0.820 62.430 63.200 0.083 0.000 0.818 129 S HN 0.454 nan 8.310 nan 0.000 0.472 130 D N 1.452 121.920 120.400 0.113 0.000 2.123 130 D HA -0.039 4.606 4.640 0.007 0.000 0.196 130 D C 1.836 178.237 176.300 0.168 0.000 0.992 130 D CA 0.884 54.949 54.000 0.108 0.000 0.833 130 D CB -0.486 40.352 40.800 0.063 0.000 0.954 130 D HN 0.349 nan 8.370 nan 0.000 0.455 131 L N 0.368 121.723 121.223 0.220 0.000 2.072 131 L HA -0.047 4.298 4.340 0.007 0.000 0.205 131 L C 2.136 179.328 176.870 0.537 0.000 1.079 131 L CA 1.000 56.052 54.840 0.354 0.000 0.752 131 L CB -0.622 41.657 42.059 0.368 0.000 0.906 131 L HN -0.001 nan 8.230 nan 0.000 0.436 132 L N -0.247 121.252 121.223 0.460 0.000 2.042 132 L HA -0.227 4.118 4.340 0.007 0.000 0.210 132 L C 2.727 179.643 176.870 0.077 0.000 1.076 132 L CA 1.901 56.836 54.840 0.157 0.000 0.749 132 L CB -0.708 41.387 42.059 0.060 0.000 0.893 132 L HN 0.325 nan 8.230 nan 0.000 0.432 133 R N -1.298 119.281 120.500 0.132 0.000 2.075 133 R HA -0.228 4.117 4.340 0.007 0.000 0.232 133 R C 2.391 178.781 176.300 0.150 0.000 1.126 133 R CA 1.833 57.997 56.100 0.107 0.000 0.963 133 R CB -0.656 29.706 30.300 0.102 0.000 0.858 133 R HN 0.455 nan 8.270 nan 0.000 0.435 134 F N 0.767 120.734 119.950 0.028 0.000 2.069 134 F HA -0.253 4.278 4.527 0.006 0.000 0.298 134 F C 1.544 177.366 175.800 0.038 0.000 1.113 134 F CA 1.610 59.589 58.000 -0.036 0.000 1.214 134 F CB -0.671 38.214 39.000 -0.191 0.000 0.978 134 F HN 0.000 nan 8.300 nan 0.000 0.474 135 Y N 0.546 120.849 120.300 0.004 0.000 2.293 135 Y HA -0.152 4.404 4.550 0.010 0.000 0.291 135 Y C 2.613 178.688 175.900 0.293 0.000 1.137 135 Y CA 1.400 59.535 58.100 0.058 0.000 1.202 135 Y CB -0.875 37.619 38.460 0.057 0.000 0.990 135 Y HN 0.159 nan 8.280 nan 0.000 0.537 136 Q N 0.070 120.000 119.800 0.215 0.000 2.124 136 Q HA -0.179 4.165 4.340 0.007 0.000 0.202 136 Q C 1.464 177.570 176.000 0.176 0.000 0.977 136 Q CA 1.515 57.429 55.803 0.184 0.000 0.850 136 Q CB -0.513 28.240 28.738 0.025 0.000 0.901 136 Q HN 0.668 nan 8.270 nan 0.000 0.429 137 N N -0.734 118.028 118.700 0.103 0.000 2.416 137 N HA -0.071 4.674 4.740 0.007 0.000 0.177 137 N C 0.064 175.585 175.510 0.017 0.000 1.036 137 N CA -0.339 52.738 53.050 0.045 0.000 0.901 137 N CB 0.075 38.586 38.487 0.041 0.000 0.976 137 N HN 0.176 nan 8.380 nan 0.000 0.444 138 W N 3.181 124.374 121.300 -0.179 0.000 2.347 138 W HA 0.003 4.667 4.660 0.007 0.000 0.333 138 W C -0.599 175.803 176.519 -0.195 0.000 1.383 138 W CA -0.034 57.166 57.345 -0.241 0.000 1.283 138 W CB 0.490 29.745 29.460 -0.342 0.000 1.253 138 W HN -0.027 nan 8.180 nan 0.000 0.563 139 Q N 8.827 128.071 119.800 -0.927 0.000 2.394 139 Q HA 0.271 4.616 4.340 0.007 0.000 0.259 139 Q C -2.056 173.144 176.000 -1.334 0.000 1.021 139 Q CA -2.037 53.183 55.803 -0.971 0.000 0.805 139 Q CB 1.066 29.509 28.738 -0.491 0.000 1.226 139 Q HN 0.373 nan 8.270 nan 0.000 0.476 140 P HA 0.034 nan 4.420 nan 0.000 0.268 140 P C 0.057 176.958 177.300 -0.665 0.000 1.204 140 P CA 0.127 62.568 63.100 -1.098 0.000 0.768 140 P CB 0.904 32.084 31.700 -0.867 0.000 0.842 141 A N 3.240 125.643 122.820 -0.695 0.000 2.016 141 A HA 0.052 4.376 4.320 0.007 0.000 0.217 141 A C 0.332 177.599 177.584 -0.528 0.000 1.162 141 A CA 0.729 52.323 52.037 -0.738 0.000 0.662 141 A CB -0.258 18.043 19.000 -1.166 0.000 0.812 141 A HN 0.567 nan 8.150 nan 0.000 0.450 142 W N -2.141 119.098 121.300 -0.103 0.000 2.962 142 W HA 0.690 5.353 4.660 0.006 0.000 0.341 142 W C 0.106 176.559 176.519 -0.111 0.000 1.155 142 W CA -1.567 55.726 57.345 -0.087 0.000 1.165 142 W CB 0.804 30.230 29.460 -0.057 0.000 1.435 142 W HN 0.162 nan 8.180 nan 0.000 0.546 143 A N 2.969 125.874 122.820 0.142 0.000 2.466 143 A HA 0.448 4.772 4.320 0.007 0.000 0.238 143 A C -2.170 175.418 177.584 0.006 0.000 1.074 143 A CA -0.696 51.362 52.037 0.035 0.000 0.774 143 A CB -0.802 18.216 19.000 0.030 0.000 1.015 143 A HN 0.206 nan 8.150 nan 0.000 0.498 144 P HA 0.301 nan 4.420 nan 0.000 0.268 144 P C 0.822 177.957 177.300 -0.274 0.000 1.205 144 P CA 1.593 64.492 63.100 -0.336 0.000 0.771 144 P CB 0.575 31.977 31.700 -0.497 0.000 0.858 145 G N 1.564 110.157 108.800 -0.347 0.000 2.147 145 G HA2 -0.257 3.707 3.960 0.007 0.000 0.244 145 G HA3 -0.257 3.707 3.960 0.007 0.000 0.244 145 G C 0.645 175.481 174.900 -0.107 0.000 1.005 145 G CA 0.667 45.712 45.100 -0.091 0.000 0.713 145 G HN 0.686 nan 8.290 nan 0.000 0.515 146 T N -4.517 109.936 114.554 -0.167 0.000 2.987 146 T HA 0.469 4.823 4.350 0.007 0.000 0.248 146 T C 0.675 175.210 174.700 -0.275 0.000 0.997 146 T CA 0.912 62.928 62.100 -0.140 0.000 1.013 146 T CB 0.635 69.453 68.868 -0.082 0.000 1.077 146 T HN 0.462 nan 8.240 nan 0.000 0.483 147 Q N 0.366 119.953 119.800 -0.356 0.000 2.389 147 Q HA 0.515 4.859 4.340 0.007 0.000 0.277 147 Q C -1.470 174.346 176.000 -0.307 0.000 1.082 147 Q CA -0.858 54.648 55.803 -0.494 0.000 0.810 147 Q CB 3.250 31.295 28.738 -1.154 0.000 1.374 147 Q HN 0.213 nan 8.270 nan 0.000 0.422 148 R N 1.944 122.307 120.500 -0.229 0.000 2.265 148 R HA 0.502 4.846 4.340 0.007 0.000 0.319 148 R C -1.524 174.820 176.300 0.074 0.000 1.006 148 R CA -0.516 55.559 56.100 -0.041 0.000 0.880 148 R CB 0.607 30.908 30.300 0.002 0.000 1.077 148 R HN 0.434 nan 8.270 nan 0.000 0.454 149 L N 6.045 127.397 121.223 0.214 0.000 2.427 149 L HA 0.254 4.598 4.340 0.007 0.000 0.264 149 L C -1.469 175.477 176.870 0.126 0.000 0.989 149 L CA -0.722 54.258 54.840 0.234 0.000 0.865 149 L CB 0.956 43.253 42.059 0.398 0.000 1.209 149 L HN 0.624 nan 8.230 nan 0.000 0.430 150 Y N 4.658 124.853 120.300 -0.174 0.000 2.881 150 Y HA 0.346 4.901 4.550 0.008 0.000 0.335 150 Y C 0.072 175.775 175.900 -0.329 0.000 1.263 150 Y CA 1.015 58.756 58.100 -0.598 0.000 1.572 150 Y CB 0.414 38.601 38.460 -0.455 0.000 1.237 150 Y HN 0.820 nan 8.280 nan 0.000 0.568 151 A N 5.816 128.181 122.820 -0.757 0.000 2.456 151 A HA 0.300 4.625 4.320 0.007 0.000 0.288 151 A C -0.070 177.403 177.584 -0.185 0.000 1.042 151 A CA -0.914 50.978 52.037 -0.243 0.000 0.738 151 A CB 0.822 19.828 19.000 0.010 0.000 1.266 151 A HN 0.804 nan 8.150 nan 0.000 0.407 152 N N 1.166 119.806 118.700 -0.101 0.000 2.244 152 N HA -0.141 4.603 4.740 0.007 0.000 0.183 152 N C 1.993 177.566 175.510 0.104 0.000 1.016 152 N CA 1.862 54.930 53.050 0.030 0.000 0.866 152 N CB -0.062 38.499 38.487 0.122 0.000 0.980 152 N HN 0.823 nan 8.380 nan 0.000 0.430 153 S N -1.021 114.755 115.700 0.127 0.000 2.481 153 S HA 0.035 4.509 4.470 0.007 0.000 0.231 153 S C 2.021 176.801 174.600 0.301 0.000 0.996 153 S CA 0.912 59.263 58.200 0.252 0.000 0.942 153 S CB -0.004 63.368 63.200 0.286 0.000 0.768 153 S HN 0.183 nan 8.310 nan 0.000 0.520 154 S N 1.222 117.037 115.700 0.193 0.000 2.324 154 S HA 0.247 4.721 4.470 0.007 0.000 0.210 154 S C 1.643 176.341 174.600 0.163 0.000 1.027 154 S CA 0.447 58.753 58.200 0.176 0.000 0.945 154 S CB -0.577 62.745 63.200 0.202 0.000 0.908 154 S HN 0.544 nan 8.310 nan 0.000 0.496 155 I N 1.401 122.071 120.570 0.166 0.000 2.454 155 I HA -0.032 4.143 4.170 0.007 0.000 0.254 155 I C 2.118 178.322 176.117 0.145 0.000 1.156 155 I CA 1.289 62.673 61.300 0.140 0.000 1.433 155 I CB -0.579 37.495 38.000 0.124 0.000 1.082 155 I HN 0.475 nan 8.210 nan 0.000 0.432 156 G N 0.892 109.745 108.800 0.088 0.000 2.446 156 G HA2 -0.307 3.657 3.960 0.007 0.000 0.217 156 G HA3 -0.307 3.657 3.960 0.007 0.000 0.217 156 G C 1.546 176.416 174.900 -0.051 0.000 1.168 156 G CA 1.000 46.092 45.100 -0.014 0.000 0.771 156 G HN 0.402 nan 8.290 nan 0.000 0.551 157 L N -0.304 120.938 121.223 0.031 0.000 2.093 157 L HA 0.152 4.496 4.340 0.007 0.000 0.208 157 L C 2.429 179.244 176.870 -0.091 0.000 1.085 157 L CA 1.476 56.260 54.840 -0.093 0.000 0.755 157 L CB -0.681 41.251 42.059 -0.212 0.000 0.904 157 L HN 0.226 nan 8.230 nan 0.000 0.435 158 F N 0.451 120.342 119.950 -0.100 0.000 2.091 158 F HA -0.125 4.408 4.527 0.009 0.000 0.299 158 F C 2.157 177.898 175.800 -0.098 0.000 1.103 158 F CA 1.888 59.835 58.000 -0.088 0.000 1.228 158 F CB -1.013 37.948 39.000 -0.065 0.000 0.984 158 F HN 0.120 nan 8.300 nan 0.000 0.477 159 G N -0.381 108.296 108.800 -0.205 0.000 2.421 159 G HA2 -0.213 3.752 3.960 0.007 0.000 0.216 159 G HA3 -0.213 3.752 3.960 0.007 0.000 0.216 159 G C 1.823 176.562 174.900 -0.269 0.000 1.171 159 G CA 0.931 45.889 45.100 -0.236 0.000 0.775 159 G HN 0.658 nan 8.290 nan 0.000 0.543 160 A N 0.575 123.188 122.820 -0.345 0.000 1.902 160 A HA 0.102 4.426 4.320 0.007 0.000 0.217 160 A C 2.442 179.835 177.584 -0.319 0.000 1.181 160 A CA 1.325 53.171 52.037 -0.319 0.000 0.623 160 A CB -0.384 18.397 19.000 -0.365 0.000 0.818 160 A HN 0.354 nan 8.150 nan 0.000 0.443 161 L N -0.935 120.065 121.223 -0.373 0.000 2.109 161 L HA -0.116 4.229 4.340 0.007 0.000 0.207 161 L C 3.020 179.604 176.870 -0.478 0.000 1.086 161 L CA 0.911 55.526 54.840 -0.376 0.000 0.760 161 L CB -0.673 41.218 42.059 -0.279 0.000 0.910 161 L HN 0.415 nan 8.230 nan 0.000 0.437 162 A N 0.409 122.877 122.820 -0.587 0.000 2.019 162 A HA -0.139 4.185 4.320 0.007 0.000 0.219 162 A C 2.155 179.502 177.584 -0.394 0.000 1.164 162 A CA 1.837 53.505 52.037 -0.616 0.000 0.644 162 A CB -0.721 17.772 19.000 -0.845 0.000 0.805 162 A HN 0.364 nan 8.150 nan 0.000 0.449 163 V N -3.439 116.309 119.914 -0.275 0.000 3.649 163 V HA 0.101 4.225 4.120 0.007 0.000 0.275 163 V C 1.633 177.627 176.094 -0.166 0.000 1.281 163 V CA 1.181 63.366 62.300 -0.192 0.000 1.143 163 V CB -0.486 31.259 31.823 -0.130 0.000 0.892 163 V HN 0.417 nan 8.190 nan 0.000 0.441 164 K N 1.282 121.568 120.400 -0.191 0.000 2.026 164 K HA -0.034 4.291 4.320 0.007 0.000 0.208 164 K C -0.052 176.509 176.600 -0.066 0.000 1.048 164 K CA 2.062 58.276 56.287 -0.121 0.000 0.929 164 K CB -1.322 31.117 32.500 -0.102 0.000 0.713 164 K HN 0.471 nan 8.250 nan 0.000 0.439 165 P HA -0.145 nan 4.420 nan 0.000 0.222 165 P C 1.244 178.522 177.300 -0.037 0.000 1.147 165 P CA 1.321 64.416 63.100 -0.008 0.000 0.790 165 P CB 0.018 31.727 31.700 0.015 0.000 0.780 166 S N -1.463 114.193 115.700 -0.072 0.000 2.402 166 S HA 0.019 4.493 4.470 0.007 0.000 0.229 166 S C 1.955 176.518 174.600 -0.061 0.000 1.021 166 S CA 1.321 59.477 58.200 -0.073 0.000 0.974 166 S CB -1.380 61.758 63.200 -0.103 0.000 0.800 166 S HN 0.291 nan 8.310 nan 0.000 0.484 167 G N 0.697 109.462 108.800 -0.060 0.000 2.241 167 G HA2 -0.221 3.743 3.960 0.007 0.000 0.244 167 G HA3 -0.221 3.743 3.960 0.007 0.000 0.244 167 G C 0.027 174.891 174.900 -0.061 0.000 0.998 167 G CA 0.259 45.328 45.100 -0.051 0.000 0.621 167 G HN 0.584 nan 8.290 nan 0.000 0.519 168 L N 2.075 123.251 121.223 -0.078 0.000 2.418 168 L HA 0.572 4.916 4.340 0.007 0.000 0.265 168 L C 1.546 178.364 176.870 -0.085 0.000 1.143 168 L CA -0.178 54.609 54.840 -0.088 0.000 0.809 168 L CB 1.126 43.114 42.059 -0.118 0.000 1.124 168 L HN 0.433 nan 8.230 nan 0.000 0.456 169 S N 0.482 116.137 115.700 -0.074 0.000 2.589 169 S HA 0.030 4.505 4.470 0.007 0.000 0.265 169 S C 0.838 175.404 174.600 -0.057 0.000 1.342 169 S CA -0.369 57.802 58.200 -0.049 0.000 1.005 169 S CB 0.413 63.591 63.200 -0.037 0.000 0.909 169 S HN 0.552 nan 8.310 nan 0.000 0.555 170 F N 1.163 121.022 119.950 -0.153 0.000 2.126 170 F HA -0.104 4.427 4.527 0.006 0.000 0.299 170 F C 2.515 178.203 175.800 -0.186 0.000 1.096 170 F CA 2.247 60.141 58.000 -0.178 0.000 1.255 170 F CB -0.411 38.483 39.000 -0.177 0.000 0.997 170 F HN 0.952 nan 8.300 nan 0.000 0.479 171 E N -0.508 119.657 120.200 -0.059 0.000 2.051 171 E HA -0.254 4.101 4.350 0.007 0.000 0.192 171 E C 2.214 178.673 176.600 -0.236 0.000 0.991 171 E CA 1.272 57.586 56.400 -0.144 0.000 0.799 171 E CB -0.233 29.457 29.700 -0.017 0.000 0.748 171 E HN 0.431 nan 8.360 nan 0.000 0.449 172 Q N -0.044 119.652 119.800 -0.173 0.000 2.124 172 Q HA -0.156 4.188 4.340 0.007 0.000 0.202 172 Q C 2.108 177.963 176.000 -0.242 0.000 0.977 172 Q CA 1.385 57.085 55.803 -0.171 0.000 0.850 172 Q CB -0.252 28.417 28.738 -0.116 0.000 0.901 172 Q HN 0.398 nan 8.270 nan 0.000 0.429 173 A N 0.559 123.197 122.820 -0.303 0.000 1.877 173 A HA -0.208 4.116 4.320 0.007 0.000 0.216 173 A C 2.112 179.413 177.584 -0.471 0.000 1.186 173 A CA 1.753 53.583 52.037 -0.346 0.000 0.620 173 A CB -0.493 18.290 19.000 -0.363 0.000 0.822 173 A HN 0.327 nan 8.150 nan 0.000 0.443 174 M N -0.051 119.132 119.600 -0.696 0.000 2.080 174 M HA -0.220 4.265 4.480 0.007 0.000 0.260 174 M C 2.148 177.892 176.300 -0.926 0.000 1.068 174 M CA 2.029 56.775 55.300 -0.923 0.000 1.109 174 M CB -0.698 31.201 32.600 -1.169 0.000 1.342 174 M HN 0.546 nan 8.290 nan 0.000 0.405 175 Q N -1.578 117.848 119.800 -0.624 0.000 2.020 175 Q HA -0.157 4.188 4.340 0.007 0.000 0.202 175 Q C 1.930 177.804 176.000 -0.211 0.000 0.982 175 Q CA 2.264 57.875 55.803 -0.319 0.000 0.838 175 Q CB -0.406 28.255 28.738 -0.129 0.000 0.899 175 Q HN 0.524 nan 8.270 nan 0.000 0.423 176 T N 0.369 114.801 114.554 -0.204 0.000 2.857 176 T HA -0.033 4.321 4.350 0.007 0.000 0.266 176 T C 1.580 176.204 174.700 -0.127 0.000 1.048 176 T CA 0.991 63.011 62.100 -0.134 0.000 1.139 176 T CB 0.010 68.805 68.868 -0.122 0.000 0.874 176 T HN 0.210 nan 8.240 nan 0.000 0.455 177 R N -0.183 120.210 120.500 -0.179 0.000 2.265 177 R HA 0.284 4.628 4.340 0.007 0.000 0.194 177 R C 1.534 177.777 176.300 -0.095 0.000 0.931 177 R CA 0.266 56.288 56.100 -0.129 0.000 1.032 177 R CB 0.379 30.593 30.300 -0.143 0.000 0.980 177 R HN 0.225 nan 8.270 nan 0.000 0.497 178 V N -0.870 118.949 119.914 -0.158 0.000 3.134 178 V HA 0.035 4.159 4.120 0.007 0.000 0.222 178 V C 1.411 177.563 176.094 0.098 0.000 1.247 178 V CA 0.446 62.728 62.300 -0.031 0.000 1.281 178 V CB -0.319 31.457 31.823 -0.080 0.000 1.169 178 V HN -0.038 nan 8.190 nan 0.000 0.512 179 F N 1.536 121.409 119.950 -0.129 0.000 2.051 179 F HA -0.144 4.389 4.527 0.011 0.000 0.296 179 F C 2.636 178.357 175.800 -0.133 0.000 1.122 179 F CA 1.535 59.422 58.000 -0.189 0.000 1.201 179 F CB -1.270 37.534 39.000 -0.326 0.000 0.978 179 F HN 0.183 nan 8.300 nan 0.000 0.472 180 Q N -0.089 119.760 119.800 0.081 0.000 2.002 180 Q HA -0.188 4.156 4.340 0.007 0.000 0.204 180 Q C -0.258 175.754 176.000 0.020 0.000 0.988 180 Q CA 2.135 57.946 55.803 0.013 0.000 0.843 180 Q CB -1.637 27.090 28.738 -0.018 0.000 0.908 180 Q HN 0.268 nan 8.270 nan 0.000 0.420 181 P HA -0.149 nan 4.420 nan 0.000 0.219 181 P C 0.590 177.923 177.300 0.056 0.000 1.146 181 P CA 1.267 64.387 63.100 0.032 0.000 0.808 181 P CB 0.052 31.772 31.700 0.033 0.000 0.779 182 L N -1.600 119.680 121.223 0.095 0.000 2.667 182 L HA 0.215 4.559 4.340 0.007 0.000 0.232 182 L C 0.364 177.286 176.870 0.086 0.000 1.138 182 L CA -0.058 54.856 54.840 0.123 0.000 0.921 182 L CB -0.483 41.721 42.059 0.242 0.000 1.180 182 L HN -0.097 nan 8.230 nan 0.000 0.487 183 K N 0.798 121.224 120.400 0.043 0.000 3.071 183 K HA -0.170 4.155 4.320 0.007 0.000 0.265 183 K C -0.282 176.303 176.600 -0.026 0.000 1.060 183 K CA 0.447 56.736 56.287 0.004 0.000 0.767 183 K CB -1.881 30.627 32.500 0.012 0.000 1.241 183 K HN 0.330 nan 8.250 nan 0.000 0.486 184 L N 1.225 122.410 121.223 -0.063 0.000 2.389 184 L HA 0.163 4.508 4.340 0.007 0.000 0.265 184 L C 0.921 177.546 176.870 -0.409 0.000 1.167 184 L CA -0.492 54.224 54.840 -0.207 0.000 1.045 184 L CB 0.149 42.058 42.059 -0.251 0.000 1.351 184 L HN 0.146 nan 8.230 nan 0.000 0.419 185 N N 0.112 118.610 118.700 -0.335 0.000 2.280 185 N HA 0.031 4.776 4.740 0.007 0.000 0.192 185 N C 0.542 175.483 175.510 -0.949 0.000 1.109 185 N CA 0.418 53.160 53.050 -0.513 0.000 0.855 185 N CB 0.389 38.697 38.487 -0.298 0.000 0.974 185 N HN 0.522 nan 8.380 nan 0.000 0.482 186 H N -0.600 118.095 119.070 -0.625 0.000 2.587 186 H HA 0.271 4.831 4.556 0.008 0.000 0.245 186 H C -0.390 174.327 175.328 -1.019 0.000 1.238 186 H CA -0.064 55.605 56.048 -0.631 0.000 0.963 186 H CB 0.430 30.106 29.762 -0.144 0.000 1.904 186 H HN -0.147 nan 8.280 nan 0.000 0.584 187 T N 1.176 114.804 114.554 -1.543 0.000 2.809 187 T HA 0.312 4.666 4.350 0.007 0.000 0.284 187 T C -0.773 172.930 174.700 -1.661 0.000 0.992 187 T CA -0.527 60.709 62.100 -1.440 0.000 0.957 187 T CB 1.131 69.104 68.868 -1.492 0.000 0.942 187 T HN 0.260 nan 8.240 nan 0.000 0.439 188 W N 2.325 123.291 121.300 -0.556 0.000 2.998 188 W HA 0.561 5.225 4.660 0.007 0.000 0.335 188 W C 0.628 177.001 176.519 -0.243 0.000 1.110 188 W CA -0.894 56.249 57.345 -0.336 0.000 1.230 188 W CB 0.884 30.160 29.460 -0.306 0.000 1.405 188 W HN 0.486 nan 8.180 nan 0.000 0.493 189 I N 1.683 122.340 120.570 0.145 0.000 2.400 189 I HA -0.086 4.089 4.170 0.007 0.000 0.248 189 I C 0.354 176.476 176.117 0.007 0.000 1.109 189 I CA 0.961 62.297 61.300 0.060 0.000 1.425 189 I CB -0.062 37.990 38.000 0.088 0.000 1.094 189 I HN 0.333 nan 8.210 nan 0.000 0.425 190 N N 1.021 119.739 118.700 0.030 0.000 2.442 190 N HA 0.258 5.002 4.740 0.007 0.000 0.274 190 N C -0.909 174.497 175.510 -0.174 0.000 1.002 190 N CA -0.262 52.747 53.050 -0.068 0.000 0.910 190 N CB 2.802 41.257 38.487 -0.055 0.000 1.244 190 N HN -0.217 nan 8.380 nan 0.000 0.492 191 V N 4.142 123.863 119.914 -0.322 0.000 2.479 191 V HA 0.165 4.289 4.120 0.007 0.000 0.281 191 V C -1.788 173.968 176.094 -0.565 0.000 1.031 191 V CA -0.975 60.961 62.300 -0.607 0.000 1.038 191 V CB 0.403 31.842 31.823 -0.639 0.000 0.981 191 V HN 0.478 nan 8.190 nan 0.000 0.478 192 P HA 0.257 nan 4.420 nan 0.000 0.274 192 P C -2.067 175.007 177.300 -0.377 0.000 1.231 192 P CA -1.601 61.178 63.100 -0.534 0.000 0.790 192 P CB 0.235 31.544 31.700 -0.652 0.000 0.951 193 P HA -0.248 nan 4.420 nan 0.000 0.217 193 P C 1.167 178.382 177.300 -0.142 0.000 1.151 193 P CA 1.917 64.927 63.100 -0.149 0.000 0.849 193 P CB -0.392 31.247 31.700 -0.101 0.000 0.787 194 A N -0.256 122.465 122.820 -0.165 0.000 2.070 194 A HA -0.180 4.145 4.320 0.007 0.000 0.220 194 A C 1.884 179.395 177.584 -0.122 0.000 1.159 194 A CA 1.484 53.448 52.037 -0.122 0.000 0.656 194 A CB -0.703 18.229 19.000 -0.114 0.000 0.800 194 A HN 0.123 nan 8.150 nan 0.000 0.453 195 E N -0.465 119.606 120.200 -0.215 0.000 2.476 195 E HA 0.019 4.374 4.350 0.007 0.000 0.199 195 E C 1.313 177.840 176.600 -0.121 0.000 1.021 195 E CA 0.160 56.449 56.400 -0.186 0.000 0.907 195 E CB -0.160 29.288 29.700 -0.420 0.000 0.974 195 E HN 0.746 nan 8.360 nan 0.000 0.489 196 E N 1.490 121.627 120.200 -0.105 0.000 2.160 196 E HA -0.217 4.137 4.350 0.007 0.000 0.195 196 E C 1.887 178.506 176.600 0.032 0.000 0.991 196 E CA 1.309 57.698 56.400 -0.019 0.000 0.810 196 E CB -0.153 29.538 29.700 -0.015 0.000 0.742 196 E HN 0.278 nan 8.360 nan 0.000 0.466 197 K N 0.373 120.787 120.400 0.023 0.000 2.280 197 K HA -0.097 4.228 4.320 0.007 0.000 0.202 197 K C 1.318 177.952 176.600 0.057 0.000 1.047 197 K CA 1.213 57.529 56.287 0.047 0.000 0.942 197 K CB 0.068 32.590 32.500 0.036 0.000 0.739 197 K HN -0.023 nan 8.250 nan 0.000 0.457 198 N N -0.228 118.503 118.700 0.051 0.000 2.299 198 N HA -0.047 4.697 4.740 0.007 0.000 0.187 198 N C -0.751 174.809 175.510 0.083 0.000 1.099 198 N CA 0.076 53.160 53.050 0.057 0.000 0.867 198 N CB 0.201 38.720 38.487 0.053 0.000 0.974 198 N HN 0.180 nan 8.380 nan 0.000 0.477 199 Y N 2.820 123.060 120.300 -0.100 0.000 2.504 199 Y HA 0.456 5.011 4.550 0.008 0.000 0.351 199 Y C 0.126 175.949 175.900 -0.128 0.000 0.988 199 Y CA -1.834 56.167 58.100 -0.165 0.000 1.239 199 Y CB -0.443 37.846 38.460 -0.285 0.000 1.128 199 Y HN -0.056 nan 8.280 nan 0.000 0.525 200 A N 5.998 128.901 122.820 0.138 0.000 2.466 200 A HA 0.161 4.486 4.320 0.007 0.000 0.238 200 A C -0.600 177.025 177.584 0.068 0.000 1.074 200 A CA -0.326 51.760 52.037 0.082 0.000 0.774 200 A CB 0.124 19.106 19.000 -0.029 0.000 1.015 200 A HN 0.874 nan 8.150 nan 0.000 0.498 201 W N 0.517 121.838 121.300 0.035 0.000 2.251 201 W HA 0.484 5.149 4.660 0.008 0.000 0.329 201 W C 0.903 177.132 176.519 -0.483 0.000 1.234 201 W CA 0.592 57.753 57.345 -0.306 0.000 1.228 201 W CB 1.075 30.210 29.460 -0.542 0.000 1.135 201 W HN 0.927 nan 8.180 nan 0.000 0.576 202 G N 1.148 109.748 108.800 -0.334 0.000 2.477 202 G HA2 0.502 4.467 3.960 0.007 0.000 0.304 202 G HA3 0.502 4.467 3.960 0.007 0.000 0.304 202 G C -2.153 172.328 174.900 -0.698 0.000 1.175 202 G CA -0.504 44.131 45.100 -0.776 0.000 0.907 202 G HN 0.412 nan 8.290 nan 0.000 0.509 203 Y N -0.339 119.882 120.300 -0.132 0.000 2.326 203 Y HA 0.501 5.055 4.550 0.008 0.000 0.329 203 Y C 0.426 176.322 175.900 -0.006 0.000 0.973 203 Y CA -0.780 57.294 58.100 -0.042 0.000 1.162 203 Y CB 2.127 40.566 38.460 -0.035 0.000 1.147 203 Y HN 0.498 nan 8.280 nan 0.000 0.456 204 R N 2.540 123.098 120.500 0.096 0.000 2.409 204 R HA 0.338 4.683 4.340 0.007 0.000 0.313 204 R C -0.442 175.903 176.300 0.075 0.000 0.953 204 R CA -0.355 55.795 56.100 0.084 0.000 0.849 204 R CB 0.594 30.931 30.300 0.062 0.000 1.171 204 R HN 0.877 nan 8.270 nan 0.000 0.458 205 E N 2.785 123.028 120.200 0.072 0.000 2.440 205 E HA -0.260 4.094 4.350 0.007 0.000 0.246 205 E C 0.521 177.154 176.600 0.054 0.000 1.165 205 E CA 0.857 57.288 56.400 0.051 0.000 0.726 205 E CB -1.033 28.688 29.700 0.034 0.000 1.271 205 E HN 1.176 nan 8.360 nan 0.000 0.397 206 G N -0.198 108.656 108.800 0.090 0.000 2.189 206 G HA2 -0.379 3.586 3.960 0.007 0.000 0.267 206 G HA3 -0.379 3.586 3.960 0.007 0.000 0.267 206 G C 0.143 175.127 174.900 0.140 0.000 0.975 206 G CA 0.887 46.046 45.100 0.098 0.000 0.644 206 G HN 0.258 nan 8.290 nan 0.000 0.537 207 K N 0.579 121.041 120.400 0.104 0.000 2.159 207 K HA 0.659 4.984 4.320 0.007 0.000 0.266 207 K C 0.509 177.067 176.600 -0.068 0.000 0.975 207 K CA -0.056 56.245 56.287 0.022 0.000 0.865 207 K CB 1.787 34.273 32.500 -0.024 0.000 1.087 207 K HN 0.452 nan 8.250 nan 0.000 0.446 208 A N 2.604 125.277 122.820 -0.245 0.000 2.491 208 A HA 0.280 4.604 4.320 0.007 0.000 0.261 208 A C 0.116 177.505 177.584 -0.325 0.000 1.101 208 A CA -0.314 51.364 52.037 -0.597 0.000 0.772 208 A CB -0.369 18.076 19.000 -0.925 0.000 1.043 208 A HN 0.527 nan 8.150 nan 0.000 0.501 209 V N 1.268 121.107 119.914 -0.126 0.000 2.925 209 V HA 0.708 4.832 4.120 0.007 0.000 0.311 209 V C -0.633 175.566 176.094 0.176 0.000 1.104 209 V CA -0.843 61.506 62.300 0.082 0.000 0.954 209 V CB 1.289 33.149 31.823 0.062 0.000 1.022 209 V HN 0.933 nan 8.190 nan 0.000 0.427 210 H N 0.895 120.114 119.070 0.248 0.000 2.670 210 H HA 0.687 5.248 4.556 0.008 0.000 0.361 210 H C -0.383 175.042 175.328 0.161 0.000 1.169 210 H CA -0.949 55.168 56.048 0.116 0.000 1.198 210 H CB 2.262 31.936 29.762 -0.147 0.000 1.700 210 H HN 0.793 nan 8.280 nan 0.000 0.542 211 V N 2.091 122.202 119.914 0.328 0.000 2.763 211 V HA -0.004 4.120 4.120 0.007 0.000 0.306 211 V C -0.129 176.091 176.094 0.210 0.000 1.059 211 V CA 0.391 62.839 62.300 0.247 0.000 1.138 211 V CB 0.863 32.837 31.823 0.252 0.000 0.940 211 V HN 0.743 nan 8.190 nan 0.000 0.489 212 S N 7.044 122.853 115.700 0.181 0.000 2.586 212 S HA 0.481 4.956 4.470 0.007 0.000 0.274 212 S C -2.330 172.369 174.600 0.164 0.000 1.281 212 S CA -0.708 57.580 58.200 0.147 0.000 1.035 212 S CB 1.211 64.476 63.200 0.108 0.000 0.962 212 S HN 0.818 nan 8.310 nan 0.000 0.512 213 P HA 0.327 nan 4.420 nan 0.000 0.264 213 P C -0.211 177.153 177.300 0.107 0.000 1.183 213 P CA 0.124 63.276 63.100 0.086 0.000 0.763 213 P CB 0.320 32.049 31.700 0.048 0.000 0.807 214 G N 0.679 109.542 108.800 0.105 0.000 2.704 214 G HA2 0.583 4.547 3.960 0.007 0.000 0.293 214 G HA3 0.583 4.547 3.960 0.007 0.000 0.293 214 G C -1.326 173.584 174.900 0.016 0.000 1.421 214 G CA -0.577 44.587 45.100 0.108 0.000 0.870 214 G HN 0.552 nan 8.290 nan 0.000 0.492 215 A N 0.281 123.095 122.820 -0.009 0.000 2.511 215 A HA 0.546 4.871 4.320 0.007 0.000 0.242 215 A C 1.401 178.940 177.584 -0.075 0.000 1.069 215 A CA 0.544 52.551 52.037 -0.050 0.000 0.763 215 A CB -0.361 18.607 19.000 -0.054 0.000 1.001 215 A HN 1.736 nan 8.150 nan 0.000 0.498 216 L N -0.059 121.081 121.223 -0.138 0.000 4.625 216 L HA -0.343 4.002 4.340 0.007 0.000 0.428 216 L C 1.369 178.017 176.870 -0.370 0.000 1.129 216 L CA 0.824 55.533 54.840 -0.220 0.000 0.978 216 L CB -1.984 40.009 42.059 -0.111 0.000 2.043 216 L HN 0.965 nan 8.230 nan 0.000 0.847 217 D N 0.909 121.034 120.400 -0.460 0.000 2.133 217 D HA -0.207 4.438 4.640 0.007 0.000 0.195 217 D C 1.968 177.850 176.300 -0.697 0.000 0.997 217 D CA 1.722 55.131 54.000 -0.985 0.000 0.840 217 D CB -0.212 40.191 40.800 -0.661 0.000 0.947 217 D HN 0.506 nan 8.370 nan 0.000 0.452 218 A N 0.715 123.291 122.820 -0.406 0.000 1.908 218 A HA -0.226 4.098 4.320 0.007 0.000 0.218 218 A C 2.119 179.531 177.584 -0.286 0.000 1.181 218 A CA 2.284 54.172 52.037 -0.249 0.000 0.627 218 A CB -0.510 18.408 19.000 -0.135 0.000 0.818 218 A HN 0.242 nan 8.150 nan 0.000 0.445 219 K N -0.628 119.438 120.400 -0.556 0.000 2.186 219 K HA 0.279 4.603 4.320 0.007 0.000 0.202 219 K C 1.843 178.342 176.600 -0.169 0.000 1.052 219 K CA 1.156 57.121 56.287 -0.537 0.000 0.965 219 K CB -0.144 31.930 32.500 -0.711 0.000 0.746 219 K HN 0.419 nan 8.250 nan 0.000 0.457 220 A N -0.571 122.132 122.820 -0.195 0.000 2.108 220 A HA 0.129 4.454 4.320 0.007 0.000 0.206 220 A C 0.823 178.492 177.584 0.141 0.000 1.212 220 A CA 0.322 52.364 52.037 0.009 0.000 0.843 220 A CB 0.024 19.090 19.000 0.110 0.000 0.902 220 A HN 0.416 nan 8.150 nan 0.000 0.477 221 Y N -4.516 115.808 120.300 0.040 0.000 3.024 221 Y HA 0.464 5.019 4.550 0.008 0.000 0.283 221 Y C 0.913 176.839 175.900 0.043 0.000 1.040 221 Y CA -0.276 57.861 58.100 0.062 0.000 1.283 221 Y CB -0.334 38.167 38.460 0.068 0.000 1.367 221 Y HN 0.001 nan 8.280 nan 0.000 0.589 222 G N 0.791 109.516 108.800 -0.125 0.000 3.277 222 G HA2 0.381 4.345 3.960 0.007 0.000 0.243 222 G HA3 0.381 4.345 3.960 0.007 0.000 0.243 222 G C -0.302 174.563 174.900 -0.058 0.000 1.107 222 G CA 0.047 45.081 45.100 -0.110 0.000 0.771 222 G HN 0.095 nan 8.290 nan 0.000 0.544 223 V N 0.630 120.525 119.914 -0.033 0.000 2.607 223 V HA 0.438 4.563 4.120 0.007 0.000 0.289 223 V C -0.250 175.768 176.094 -0.127 0.000 1.053 223 V CA -0.390 61.853 62.300 -0.095 0.000 0.996 223 V CB 1.463 33.197 31.823 -0.149 0.000 0.995 223 V HN 0.147 nan 8.190 nan 0.000 0.476 224 K N 2.249 122.533 120.400 -0.193 0.000 2.316 224 K HA 0.814 5.139 4.320 0.007 0.000 0.251 224 K C -0.596 175.886 176.600 -0.197 0.000 0.934 224 K CA -0.263 55.904 56.287 -0.200 0.000 0.802 224 K CB 2.059 34.348 32.500 -0.351 0.000 1.171 224 K HN 0.698 nan 8.250 nan 0.000 0.426 225 S N -0.066 115.583 115.700 -0.085 0.000 2.615 225 S HA 0.572 5.047 4.470 0.007 0.000 0.269 225 S C -1.277 173.382 174.600 0.098 0.000 1.161 225 S CA -0.743 57.401 58.200 -0.094 0.000 0.817 225 S CB 0.974 64.081 63.200 -0.155 0.000 1.131 225 S HN 0.689 nan 8.310 nan 0.000 0.467 226 T N 0.405 115.002 114.554 0.072 0.000 2.927 226 T HA 0.516 4.870 4.350 0.007 0.000 0.281 226 T C 1.306 176.092 174.700 0.143 0.000 0.998 226 T CA -0.534 61.652 62.100 0.143 0.000 1.019 226 T CB 0.795 69.680 68.868 0.028 0.000 1.061 226 T HN 0.443 nan 8.240 nan 0.000 0.518 227 I N 0.845 121.512 120.570 0.162 0.000 2.286 227 I HA -0.071 4.104 4.170 0.007 0.000 0.248 227 I C 2.377 178.587 176.117 0.156 0.000 1.115 227 I CA 1.503 62.902 61.300 0.165 0.000 1.392 227 I CB -0.586 37.529 38.000 0.193 0.000 1.065 227 I HN 0.829 nan 8.210 nan 0.000 0.418 228 E N -0.035 120.143 120.200 -0.036 0.000 2.051 228 E HA -0.237 4.118 4.350 0.007 0.000 0.192 228 E C 1.772 178.425 176.600 0.089 0.000 0.991 228 E CA 1.522 57.895 56.400 -0.044 0.000 0.799 228 E CB -0.220 29.326 29.700 -0.256 0.000 0.748 228 E HN 0.475 nan 8.360 nan 0.000 0.449 229 D N 0.096 120.521 120.400 0.041 0.000 2.144 229 D HA -0.134 4.510 4.640 0.007 0.000 0.199 229 D C 1.809 178.204 176.300 0.157 0.000 0.984 229 D CA 0.970 54.999 54.000 0.048 0.000 0.834 229 D CB -0.005 40.749 40.800 -0.077 0.000 0.955 229 D HN 0.078 nan 8.370 nan 0.000 0.465 230 M N 0.090 119.802 119.600 0.187 0.000 2.254 230 M HA 0.048 4.532 4.480 0.007 0.000 0.265 230 M C 2.209 178.681 176.300 0.287 0.000 1.066 230 M CA 0.589 56.060 55.300 0.285 0.000 1.123 230 M CB -1.028 31.723 32.600 0.252 0.000 1.388 230 M HN -0.024 nan 8.290 nan 0.000 0.425 231 A N 0.317 123.282 122.820 0.242 0.000 1.933 231 A HA -0.160 4.164 4.320 0.007 0.000 0.218 231 A C 2.367 180.022 177.584 0.119 0.000 1.175 231 A CA 1.401 53.544 52.037 0.176 0.000 0.628 231 A CB -0.545 18.595 19.000 0.232 0.000 0.814 231 A HN 0.438 nan 8.150 nan 0.000 0.444 232 R N -1.690 118.904 120.500 0.157 0.000 2.081 232 R HA -0.168 4.177 4.340 0.007 0.000 0.235 232 R C 2.192 178.602 176.300 0.184 0.000 1.131 232 R CA 1.410 57.587 56.100 0.129 0.000 0.960 232 R CB -0.433 29.946 30.300 0.131 0.000 0.856 232 R HN 0.865 nan 8.270 nan 0.000 0.436 233 W N 1.201 122.526 121.300 0.042 0.000 2.335 233 W HA -0.248 4.416 4.660 0.005 0.000 0.311 233 W C 1.671 178.139 176.519 -0.085 0.000 1.213 233 W CA 1.275 58.642 57.345 0.036 0.000 1.274 233 W CB -0.098 29.429 29.460 0.112 0.000 1.148 233 W HN -0.112 nan 8.180 nan 0.000 0.498 234 V N 1.027 120.892 119.914 -0.082 0.000 2.287 234 V HA -0.371 3.753 4.120 0.007 0.000 0.248 234 V C 2.374 178.127 176.094 -0.568 0.000 1.053 234 V CA 2.527 64.563 62.300 -0.440 0.000 1.027 234 V CB -1.255 30.439 31.823 -0.215 0.000 0.646 234 V HN 0.210 nan 8.190 nan 0.000 0.447 235 Q N 0.432 120.050 119.800 -0.302 0.000 2.096 235 Q HA -0.176 4.168 4.340 0.007 0.000 0.204 235 Q C 2.295 178.109 176.000 -0.310 0.000 0.982 235 Q CA 2.388 58.027 55.803 -0.273 0.000 0.850 235 Q CB -0.508 28.142 28.738 -0.147 0.000 0.901 235 Q HN 0.640 nan 8.270 nan 0.000 0.422 236 S N 0.419 115.952 115.700 -0.277 0.000 2.383 236 S HA -0.056 4.418 4.470 0.007 0.000 0.227 236 S C 1.541 175.889 174.600 -0.420 0.000 1.026 236 S CA 1.138 59.184 58.200 -0.257 0.000 0.981 236 S CB -0.290 62.831 63.200 -0.131 0.000 0.818 236 S HN 0.494 nan 8.310 nan 0.000 0.472 237 N N 1.111 119.388 118.700 -0.705 0.000 2.354 237 N HA 0.125 4.870 4.740 0.007 0.000 0.179 237 N C 1.568 176.577 175.510 -0.835 0.000 1.021 237 N CA 0.508 53.046 53.050 -0.854 0.000 0.887 237 N CB -0.135 37.601 38.487 -1.252 0.000 0.974 237 N HN 0.333 nan 8.380 nan 0.000 0.437 238 L N 0.534 121.246 121.223 -0.851 0.000 2.141 238 L HA -0.043 4.301 4.340 0.007 0.000 0.209 238 L C 0.551 177.242 176.870 -0.298 0.000 1.094 238 L CA 1.071 55.594 54.840 -0.528 0.000 0.763 238 L CB 0.116 41.910 42.059 -0.442 0.000 0.908 238 L HN -0.077 nan 8.230 nan 0.000 0.437 239 K N -0.647 119.586 120.400 -0.278 0.000 3.146 239 K HA 0.234 4.558 4.320 0.007 0.000 0.168 239 K C -1.989 174.519 176.600 -0.154 0.000 1.075 239 K CA -1.259 54.919 56.287 -0.182 0.000 0.843 239 K CB 0.977 33.384 32.500 -0.155 0.000 1.002 239 K HN -0.083 nan 8.250 nan 0.000 0.597 240 P HA -0.099 nan 4.420 nan 0.000 0.218 240 P C 1.120 178.375 177.300 -0.074 0.000 1.149 240 P CA 0.875 63.907 63.100 -0.113 0.000 0.817 240 P CB 0.232 31.872 31.700 -0.100 0.000 0.785 241 L N -0.750 120.431 121.223 -0.070 0.000 2.610 241 L HA -0.000 4.344 4.340 0.007 0.000 0.232 241 L C 1.391 178.232 176.870 -0.049 0.000 1.149 241 L CA 0.754 55.563 54.840 -0.051 0.000 0.872 241 L CB -0.899 41.131 42.059 -0.048 0.000 0.992 241 L HN -0.119 nan 8.230 nan 0.000 0.447 242 D N 0.237 120.602 120.400 -0.059 0.000 2.348 242 D HA 0.160 4.805 4.640 0.007 0.000 0.211 242 D C 0.853 177.128 176.300 -0.041 0.000 0.998 242 D CA 0.437 54.406 54.000 -0.052 0.000 0.873 242 D CB 0.294 41.054 40.800 -0.066 0.000 0.925 242 D HN 0.211 nan 8.370 nan 0.000 0.524 243 I N 1.366 121.913 120.570 -0.038 0.000 2.529 243 I HA 0.007 4.181 4.170 0.007 0.000 0.284 243 I C 1.367 177.475 176.117 -0.014 0.000 1.082 243 I CA -0.341 60.946 61.300 -0.021 0.000 1.406 243 I CB 0.901 38.892 38.000 -0.014 0.000 1.405 243 I HN -0.189 nan 8.210 nan 0.000 0.548 244 N N 3.449 122.144 118.700 -0.008 0.000 2.300 244 N HA -0.068 4.676 4.740 0.007 0.000 0.179 244 N C 0.029 175.536 175.510 -0.005 0.000 1.016 244 N CA 0.822 53.867 53.050 -0.008 0.000 0.876 244 N CB -0.019 38.464 38.487 -0.007 0.000 0.979 244 N HN 0.551 nan 8.380 nan 0.000 0.432 245 E N 0.973 121.173 120.200 -0.000 0.000 2.129 245 E HA 0.124 4.478 4.350 0.007 0.000 0.283 245 E C 0.689 177.290 176.600 0.002 0.000 1.080 245 E CA 0.004 56.404 56.400 0.001 0.000 0.867 245 E CB 1.047 30.750 29.700 0.004 0.000 1.056 245 E HN 0.096 nan 8.360 nan 0.000 0.404 246 K N 1.219 121.618 120.400 -0.001 0.000 2.097 246 K HA -0.143 4.181 4.320 0.007 0.000 0.206 246 K C 1.929 178.532 176.600 0.005 0.000 1.049 246 K CA 1.737 58.024 56.287 -0.001 0.000 0.933 246 K CB -0.052 32.446 32.500 -0.003 0.000 0.717 246 K HN 0.610 nan 8.250 nan 0.000 0.442 247 T N 0.012 114.569 114.554 0.005 0.000 2.867 247 T HA -0.102 4.253 4.350 0.007 0.000 0.268 247 T C 1.830 176.543 174.700 0.021 0.000 1.057 247 T CA 0.664 62.770 62.100 0.011 0.000 1.136 247 T CB -0.163 68.707 68.868 0.004 0.000 0.874 247 T HN 0.024 nan 8.240 nan 0.000 0.466 248 L N 1.417 122.653 121.223 0.022 0.000 2.056 248 L HA 0.066 4.411 4.340 0.007 0.000 0.207 248 L C 2.816 179.710 176.870 0.040 0.000 1.078 248 L CA 1.888 56.753 54.840 0.041 0.000 0.749 248 L CB -1.025 41.062 42.059 0.047 0.000 0.901 248 L HN 0.464 nan 8.230 nan 0.000 0.433 249 Q N -1.215 118.596 119.800 0.018 0.000 2.050 249 Q HA -0.255 4.090 4.340 0.007 0.000 0.202 249 Q C 2.155 178.160 176.000 0.008 0.000 0.980 249 Q CA 1.826 57.630 55.803 0.002 0.000 0.840 249 Q CB -0.278 28.455 28.738 -0.009 0.000 0.898 249 Q HN 0.623 nan 8.270 nan 0.000 0.424 250 Q N -0.357 119.453 119.800 0.017 0.000 2.050 250 Q HA -0.134 4.210 4.340 0.007 0.000 0.202 250 Q C 2.089 178.119 176.000 0.049 0.000 0.980 250 Q CA 1.524 57.342 55.803 0.025 0.000 0.840 250 Q CB -0.331 28.423 28.738 0.025 0.000 0.898 250 Q HN 0.620 nan 8.270 nan 0.000 0.424 251 G N 0.968 109.805 108.800 0.061 0.000 2.440 251 G HA2 -0.248 3.717 3.960 0.007 0.000 0.218 251 G HA3 -0.248 3.717 3.960 0.007 0.000 0.218 251 G C 1.463 176.435 174.900 0.120 0.000 1.154 251 G CA 0.754 45.912 45.100 0.096 0.000 0.767 251 G HN 0.263 nan 8.290 nan 0.000 0.552 252 I N 0.110 120.734 120.570 0.089 0.000 2.163 252 I HA -0.209 3.965 4.170 0.007 0.000 0.243 252 I C 3.049 179.204 176.117 0.064 0.000 1.085 252 I CA 1.114 62.456 61.300 0.070 0.000 1.347 252 I CB -0.179 37.804 38.000 -0.027 0.000 1.044 252 I HN 0.110 nan 8.210 nan 0.000 0.408 253 Q N 0.381 120.200 119.800 0.032 0.000 2.096 253 Q HA -0.179 4.165 4.340 0.007 0.000 0.204 253 Q C 2.387 178.421 176.000 0.056 0.000 0.982 253 Q CA 1.629 57.443 55.803 0.019 0.000 0.850 253 Q CB -0.373 28.364 28.738 -0.001 0.000 0.901 253 Q HN 0.560 nan 8.270 nan 0.000 0.422 254 L N -0.275 121.008 121.223 0.099 0.000 2.141 254 L HA -0.092 4.253 4.340 0.007 0.000 0.209 254 L C 2.342 179.367 176.870 0.259 0.000 1.094 254 L CA 0.820 55.756 54.840 0.160 0.000 0.763 254 L CB -0.528 41.636 42.059 0.175 0.000 0.908 254 L HN 0.079 nan 8.230 nan 0.000 0.437 255 A N -0.663 122.309 122.820 0.254 0.000 2.067 255 A HA -0.162 4.162 4.320 0.007 0.000 0.219 255 A C 2.037 179.853 177.584 0.387 0.000 1.158 255 A CA 1.088 53.331 52.037 0.343 0.000 0.661 255 A CB -0.219 19.014 19.000 0.388 0.000 0.801 255 A HN 0.478 nan 8.150 nan 0.000 0.452 256 Q N 0.033 119.977 119.800 0.241 0.000 2.247 256 Q HA 0.199 4.544 4.340 0.007 0.000 0.204 256 Q C -0.191 175.831 176.000 0.037 0.000 0.872 256 Q CA -0.335 55.548 55.803 0.134 0.000 0.951 256 Q CB 0.446 29.185 28.738 0.002 0.000 1.099 256 Q HN 0.481 nan 8.270 nan 0.000 0.501 257 S N 0.941 116.642 115.700 0.002 0.000 2.585 257 S HA 0.234 4.709 4.470 0.007 0.000 0.273 257 S C 0.037 174.428 174.600 -0.348 0.000 1.339 257 S CA -0.188 57.855 58.200 -0.262 0.000 1.028 257 S CB 0.584 63.488 63.200 -0.493 0.000 0.906 257 S HN 0.230 nan 8.310 nan 0.000 0.528 258 R N 1.588 121.856 120.500 -0.387 0.000 2.204 258 R HA 0.257 4.601 4.340 0.007 0.000 0.341 258 R C -0.339 175.768 176.300 -0.322 0.000 1.035 258 R CA -0.147 55.833 56.100 -0.200 0.000 0.887 258 R CB 0.360 30.509 30.300 -0.252 0.000 1.114 258 R HN 0.680 nan 8.270 nan 0.000 0.473 259 Y N 0.591 120.880 120.300 -0.018 0.000 2.436 259 Y HA 0.128 4.682 4.550 0.007 0.000 0.288 259 Y C 0.171 175.749 175.900 -0.536 0.000 1.112 259 Y CA 0.388 58.312 58.100 -0.293 0.000 1.220 259 Y CB 0.470 38.762 38.460 -0.280 0.000 1.073 259 Y HN 0.446 nan 8.280 nan 0.000 0.552 260 W N -0.336 121.144 121.300 0.301 0.000 3.107 260 W HA 0.550 5.213 4.660 0.006 0.000 0.331 260 W C -0.891 175.767 176.519 0.232 0.000 1.204 260 W CA -0.981 56.502 57.345 0.230 0.000 1.184 260 W CB 1.178 30.754 29.460 0.194 0.000 1.421 260 W HN -0.464 nan 8.180 nan 0.000 0.544 261 Q N 1.374 121.408 119.800 0.389 0.000 2.340 261 Q HA 0.603 4.947 4.340 0.007 0.000 0.268 261 Q C -1.176 174.867 176.000 0.071 0.000 1.031 261 Q CA -0.447 55.421 55.803 0.109 0.000 0.804 261 Q CB 2.342 31.094 28.738 0.024 0.000 1.286 261 Q HN 0.444 nan 8.270 nan 0.000 0.448 262 T N 2.647 117.186 114.554 -0.024 0.000 2.965 262 T HA 0.589 4.944 4.350 0.007 0.000 0.306 262 T C 0.407 175.063 174.700 -0.072 0.000 0.991 262 T CA 0.713 62.803 62.100 -0.017 0.000 1.001 262 T CB 0.568 69.448 68.868 0.019 0.000 0.984 262 T HN 0.991 nan 8.240 nan 0.000 0.446 263 G N 5.229 113.986 108.800 -0.073 0.000 2.591 263 G HA2 -0.272 3.693 3.960 0.007 0.000 0.298 263 G HA3 -0.272 3.693 3.960 0.007 0.000 0.298 263 G C 0.400 175.213 174.900 -0.144 0.000 1.195 263 G CA 0.644 45.695 45.100 -0.082 0.000 0.989 263 G HN 0.672 nan 8.290 nan 0.000 0.551 264 D N 0.844 121.166 120.400 -0.132 0.000 2.339 264 D HA 0.190 4.834 4.640 0.007 0.000 0.217 264 D C 1.167 177.327 176.300 -0.233 0.000 1.050 264 D CA 0.239 54.145 54.000 -0.157 0.000 0.856 264 D CB 0.186 40.940 40.800 -0.077 0.000 0.922 264 D HN 0.306 nan 8.370 nan 0.000 0.518 265 M N 0.659 120.123 119.600 -0.225 0.000 2.363 265 M HA 0.262 4.746 4.480 0.007 0.000 0.343 265 M C -1.477 174.656 176.300 -0.278 0.000 1.165 265 M CA -0.496 54.738 55.300 -0.110 0.000 1.046 265 M CB 1.305 33.947 32.600 0.071 0.000 1.648 265 M HN -0.212 nan 8.290 nan 0.000 0.452 266 Y N 1.814 122.232 120.300 0.197 0.000 2.364 266 Y HA 0.368 4.922 4.550 0.007 0.000 0.340 266 Y C -0.142 175.925 175.900 0.279 0.000 0.975 266 Y CA -0.685 57.543 58.100 0.213 0.000 1.089 266 Y CB 1.432 39.981 38.460 0.149 0.000 1.192 266 Y HN 0.553 nan 8.280 nan 0.000 0.454 267 Q N 2.052 122.142 119.800 0.482 0.000 2.294 267 Q HA 0.521 4.866 4.340 0.007 0.000 0.257 267 Q C 0.097 176.399 176.000 0.502 0.000 0.955 267 Q CA -0.103 55.986 55.803 0.476 0.000 0.936 267 Q CB 1.030 30.066 28.738 0.497 0.000 1.188 267 Q HN 0.902 nan 8.270 nan 0.000 0.420 268 G N 2.881 111.950 108.800 0.447 0.000 2.695 268 G HA2 0.472 4.436 3.960 0.007 0.000 0.213 268 G HA3 0.472 4.436 3.960 0.007 0.000 0.213 268 G C -0.902 174.174 174.900 0.294 0.000 1.406 268 G CA -0.810 44.580 45.100 0.484 0.000 1.049 268 G HN 0.600 nan 8.290 nan 0.000 0.573 269 L N 1.082 122.447 121.223 0.235 0.000 2.270 269 L HA 0.470 4.815 4.340 0.007 0.000 0.286 269 L C 1.320 178.234 176.870 0.074 0.000 1.059 269 L CA 0.388 55.235 54.840 0.011 0.000 0.839 269 L CB 0.477 42.533 42.059 -0.005 0.000 1.221 269 L HN 1.037 nan 8.230 nan 0.000 0.431 270 G N 2.047 110.865 108.800 0.029 0.000 4.526 270 G HA2 -0.298 3.666 3.960 0.007 0.000 0.217 270 G HA3 -0.298 3.666 3.960 0.007 0.000 0.217 270 G C 0.008 174.942 174.900 0.056 0.000 1.428 270 G CA -0.234 44.869 45.100 0.004 0.000 0.928 270 G HN 0.515 nan 8.290 nan 0.000 0.639 271 W N 2.539 123.963 121.300 0.207 0.000 2.209 271 W HA 0.521 5.185 4.660 0.006 0.000 0.344 271 W C 0.870 177.529 176.519 0.233 0.000 1.285 271 W CA 0.053 57.511 57.345 0.189 0.000 1.267 271 W CB 0.316 29.861 29.460 0.141 0.000 1.167 271 W HN 0.377 nan 8.180 nan 0.000 0.574 272 E N 1.609 122.151 120.200 0.571 0.000 2.256 272 E HA 0.560 4.914 4.350 0.007 0.000 0.267 272 E C -0.837 176.069 176.600 0.510 0.000 0.892 272 E CA -1.186 55.520 56.400 0.510 0.000 0.775 272 E CB 1.717 31.702 29.700 0.475 0.000 1.207 272 E HN 0.148 nan 8.360 nan 0.000 0.420 273 M N 1.891 121.744 119.600 0.422 0.000 2.518 273 M HA 0.465 4.950 4.480 0.007 0.000 0.300 273 M C -1.505 175.026 176.300 0.386 0.000 1.175 273 M CA -0.407 55.085 55.300 0.321 0.000 0.890 273 M CB 1.660 34.385 32.600 0.209 0.000 1.710 273 M HN 0.304 nan 8.290 nan 0.000 0.453 274 L N 0.707 122.125 121.223 0.325 0.000 2.354 274 L HA 0.547 4.891 4.340 0.007 0.000 0.264 274 L C -0.596 176.469 176.870 0.324 0.000 1.008 274 L CA -0.649 54.387 54.840 0.327 0.000 0.819 274 L CB 1.734 43.898 42.059 0.175 0.000 1.339 274 L HN 0.553 nan 8.230 nan 0.000 0.420 275 D N 1.177 121.765 120.400 0.315 0.000 2.458 275 D HA -0.064 4.580 4.640 0.007 0.000 0.243 275 D C -0.836 175.625 176.300 0.269 0.000 1.146 275 D CA 0.317 54.461 54.000 0.240 0.000 0.877 275 D CB 0.973 41.884 40.800 0.184 0.000 1.176 275 D HN 0.359 nan 8.370 nan 0.000 0.461 276 W N 4.139 125.502 121.300 0.104 0.000 2.417 276 W HA 0.274 4.938 4.660 0.007 0.000 0.317 276 W C -2.365 174.202 176.519 0.080 0.000 1.121 276 W CA -1.937 55.479 57.345 0.118 0.000 1.208 276 W CB 1.099 30.636 29.460 0.128 0.000 1.253 276 W HN 0.200 nan 8.180 nan 0.000 0.533 277 P HA 0.093 nan 4.420 nan 0.000 0.276 277 P C -0.916 176.063 177.300 -0.536 0.000 1.230 277 P CA -0.194 62.168 63.100 -1.230 0.000 0.776 277 P CB 1.516 32.708 31.700 -0.846 0.000 0.888 278 V N 3.425 123.055 119.914 -0.473 0.000 2.459 278 V HA 0.282 4.407 4.120 0.007 0.000 0.295 278 V C -0.056 175.918 176.094 -0.200 0.000 1.029 278 V CA -0.964 61.245 62.300 -0.152 0.000 0.874 278 V CB 1.183 33.012 31.823 0.009 0.000 0.985 278 V HN 0.516 nan 8.190 nan 0.000 0.438 279 N N 8.328 126.896 118.700 -0.220 0.000 2.434 279 N HA 0.146 4.890 4.740 0.007 0.000 0.268 279 N C -1.693 173.564 175.510 -0.421 0.000 1.256 279 N CA -1.337 51.544 53.050 -0.281 0.000 0.914 279 N CB 1.577 39.940 38.487 -0.206 0.000 1.088 279 N HN 0.427 nan 8.380 nan 0.000 0.478 280 P HA -0.115 nan 4.420 nan 0.000 0.218 280 P C 0.487 177.478 177.300 -0.516 0.000 1.146 280 P CA 1.087 63.628 63.100 -0.932 0.000 0.813 280 P CB 0.369 31.176 31.700 -1.488 0.000 0.778 281 D N -1.278 118.889 120.400 -0.387 0.000 2.269 281 D HA -0.018 4.626 4.640 0.007 0.000 0.208 281 D C 1.630 177.816 176.300 -0.190 0.000 0.963 281 D CA 0.873 54.724 54.000 -0.249 0.000 0.864 281 D CB -0.094 40.583 40.800 -0.204 0.000 0.936 281 D HN 0.148 nan 8.370 nan 0.000 0.505 282 S N 0.126 115.704 115.700 -0.203 0.000 2.489 282 S HA 0.019 4.494 4.470 0.007 0.000 0.228 282 S C 2.067 176.590 174.600 -0.128 0.000 0.995 282 S CA 0.293 58.405 58.200 -0.145 0.000 0.934 282 S CB 0.192 63.310 63.200 -0.137 0.000 0.771 282 S HN 0.353 nan 8.310 nan 0.000 0.522 283 I N -0.315 120.145 120.570 -0.185 0.000 3.172 283 I HA 0.237 4.411 4.170 0.007 0.000 0.278 283 I C 0.557 176.636 176.117 -0.063 0.000 1.174 283 I CA 0.165 61.397 61.300 -0.113 0.000 1.445 283 I CB -0.207 37.654 38.000 -0.232 0.000 1.175 283 I HN 0.079 nan 8.210 nan 0.000 0.447 291 I N 2.613 123.173 120.570 -0.016 0.000 2.330 291 I HA 0.209 4.383 4.170 0.007 0.000 0.289 291 I C 1.311 177.430 176.117 0.003 0.000 1.001 291 I CA -0.320 60.977 61.300 -0.005 0.000 1.193 291 I CB 1.750 39.747 38.000 -0.005 0.000 1.345 291 I HN 0.817 nan 8.210 nan 0.000 0.461 292 A N 7.051 129.880 122.820 0.014 0.000 1.972 292 A HA 0.031 4.355 4.320 0.007 0.000 0.219 292 A C 0.768 178.377 177.584 0.042 0.000 1.169 292 A CA 1.215 53.267 52.037 0.025 0.000 0.635 292 A CB 0.101 19.116 19.000 0.025 0.000 0.810 292 A HN 0.651 nan 8.150 nan 0.000 0.446 293 L N -1.667 119.585 121.223 0.048 0.000 2.580 293 L HA 0.633 4.977 4.340 0.007 0.000 0.266 293 L C -1.322 175.592 176.870 0.073 0.000 0.955 293 L CA -0.560 54.325 54.840 0.075 0.000 0.886 293 L CB 1.869 43.980 42.059 0.086 0.000 1.263 293 L HN 0.058 nan 8.230 nan 0.000 0.406 294 A N 4.459 127.325 122.820 0.077 0.000 2.409 294 A HA 0.832 5.157 4.320 0.007 0.000 0.300 294 A C -0.321 177.307 177.584 0.074 0.000 1.273 294 A CA -0.086 51.986 52.037 0.058 0.000 0.774 294 A CB 1.165 20.178 19.000 0.023 0.000 1.144 294 A HN 0.884 nan 8.150 nan 0.000 0.472 295 A N 3.466 126.337 122.820 0.084 0.000 2.289 295 A HA 0.757 5.081 4.320 0.007 0.000 0.298 295 A C 0.118 177.649 177.584 -0.088 0.000 1.208 295 A CA -0.460 51.603 52.037 0.044 0.000 0.845 295 A CB 0.414 19.505 19.000 0.151 0.000 1.125 295 A HN 0.687 nan 8.150 nan 0.000 0.517 296 R N 2.294 122.704 120.500 -0.149 0.000 2.628 296 R HA 0.458 4.803 4.340 0.007 0.000 0.288 296 R C -3.183 172.982 176.300 -0.224 0.000 0.980 296 R CA -2.188 53.823 56.100 -0.148 0.000 0.891 296 R CB 1.640 31.900 30.300 -0.067 0.000 1.188 296 R HN 0.398 nan 8.270 nan 0.000 0.450 297 P HA 0.019 nan 4.420 nan 0.000 0.268 297 P C -0.317 176.925 177.300 -0.097 0.000 1.204 297 P CA -0.251 62.738 63.100 -0.185 0.000 0.768 297 P CB 0.616 32.238 31.700 -0.130 0.000 0.842 298 V N 0.380 120.245 119.914 -0.082 0.000 2.581 298 V HA 0.555 4.679 4.120 0.007 0.000 0.303 298 V C -0.179 176.033 176.094 0.196 0.000 1.041 298 V CA -1.059 61.273 62.300 0.054 0.000 0.907 298 V CB 1.877 33.674 31.823 -0.043 0.000 0.994 298 V HN 0.323 nan 8.190 nan 0.000 0.442 299 K N 3.101 123.665 120.400 0.274 0.000 2.240 299 K HA 0.749 5.074 4.320 0.007 0.000 0.271 299 K C 0.148 176.989 176.600 0.401 0.000 1.018 299 K CA -0.303 56.149 56.287 0.275 0.000 0.874 299 K CB 1.363 33.962 32.500 0.165 0.000 1.098 299 K HN 1.167 nan 8.250 nan 0.000 0.458 300 A N 5.030 128.059 122.820 0.348 0.000 2.477 300 A HA 0.229 4.553 4.320 0.007 0.000 0.246 300 A C -0.084 177.464 177.584 -0.060 0.000 1.078 300 A CA -0.272 51.745 52.037 -0.034 0.000 0.770 300 A CB 0.069 18.986 19.000 -0.137 0.000 1.011 300 A HN 0.657 nan 8.150 nan 0.000 0.494 301 I N 3.079 123.543 120.570 -0.178 0.000 2.306 301 I HA 0.244 4.419 4.170 0.007 0.000 0.288 301 I C 0.000 176.021 176.117 -0.160 0.000 1.036 301 I CA 0.322 61.558 61.300 -0.107 0.000 1.221 301 I CB 0.237 38.187 38.000 -0.084 0.000 1.385 301 I HN 0.513 nan 8.210 nan 0.000 0.472 302 T N 7.486 121.981 114.554 -0.099 0.000 2.912 302 T HA 0.465 4.820 4.350 0.007 0.000 0.326 302 T C -1.649 173.014 174.700 -0.062 0.000 1.080 302 T CA -0.907 61.142 62.100 -0.085 0.000 1.000 302 T CB 1.320 70.157 68.868 -0.051 0.000 1.008 302 T HN 0.443 nan 8.240 nan 0.000 0.473 303 P HA 0.520 nan 4.420 nan 0.000 0.278 303 P C -3.003 174.213 177.300 -0.141 0.000 1.266 303 P CA -1.986 61.059 63.100 -0.091 0.000 0.807 303 P CB 0.005 31.666 31.700 -0.065 0.000 1.094 304 P HA 0.048 nan 4.420 nan 0.000 0.266 304 P C -0.302 176.831 177.300 -0.277 0.000 1.193 304 P CA 0.424 63.324 63.100 -0.332 0.000 0.770 304 P CB -0.054 31.300 31.700 -0.576 0.000 0.836 305 T N 5.088 119.473 114.554 -0.283 0.000 2.794 305 T HA 0.255 4.609 4.350 0.007 0.000 0.296 305 T C -2.153 172.403 174.700 -0.239 0.000 0.949 305 T CA -1.115 60.847 62.100 -0.230 0.000 1.101 305 T CB -0.133 68.591 68.868 -0.241 0.000 0.905 305 T HN 0.266 nan 8.240 nan 0.000 0.516 306 P HA 0.177 nan 4.420 nan 0.000 0.267 306 P C -0.369 176.852 177.300 -0.131 0.000 1.200 306 P CA -0.404 62.611 63.100 -0.141 0.000 0.772 306 P CB 0.281 31.922 31.700 -0.097 0.000 0.855 307 A N 2.844 125.601 122.820 -0.106 0.000 2.589 307 A HA -0.030 4.294 4.320 0.007 0.000 0.259 307 A C 0.224 177.753 177.584 -0.091 0.000 1.000 307 A CA 0.374 52.357 52.037 -0.090 0.000 0.847 307 A CB -0.911 18.050 19.000 -0.065 0.000 0.885 307 A HN 0.372 nan 8.150 nan 0.000 0.508 308 V N 6.044 125.898 119.914 -0.100 0.000 2.385 308 V HA 0.135 4.259 4.120 0.007 0.000 0.269 308 V C 1.588 177.646 176.094 -0.059 0.000 1.043 308 V CA -0.250 62.001 62.300 -0.082 0.000 0.906 308 V CB 0.891 32.656 31.823 -0.097 0.000 0.995 308 V HN 1.048 nan 8.190 nan 0.000 0.467 309 R N 3.479 123.950 120.500 -0.048 0.000 2.127 309 R HA -0.073 4.271 4.340 0.007 0.000 0.238 309 R C 1.359 177.645 176.300 -0.023 0.000 1.134 309 R CA 1.350 57.423 56.100 -0.045 0.000 0.975 309 R CB -0.043 30.231 30.300 -0.044 0.000 0.865 309 R HN 0.769 nan 8.270 nan 0.000 0.447 310 A N 1.277 124.110 122.820 0.022 0.000 3.077 310 A HA 0.240 4.564 4.320 0.007 0.000 0.255 310 A C -0.562 177.119 177.584 0.161 0.000 1.728 310 A CA 0.050 52.155 52.037 0.113 0.000 1.383 310 A CB 0.096 19.177 19.000 0.135 0.000 1.097 310 A HN 0.036 nan 8.150 nan 0.000 0.634 311 S N 0.310 116.065 115.700 0.092 0.000 2.570 311 S HA 0.512 4.986 4.470 0.007 0.000 0.286 311 S C -0.948 173.701 174.600 0.080 0.000 1.099 311 S CA -0.597 57.670 58.200 0.112 0.000 0.913 311 S CB 1.217 64.406 63.200 -0.018 0.000 1.085 311 S HN 0.671 nan 8.310 nan 0.000 0.480 312 W N 3.841 125.147 121.300 0.009 0.000 2.332 312 W HA 0.558 5.223 4.660 0.008 0.000 0.306 312 W C -1.833 174.527 176.519 -0.265 0.000 1.149 312 W CA -0.483 56.789 57.345 -0.121 0.000 1.271 312 W CB 0.606 30.114 29.460 0.080 0.000 1.243 312 W HN 0.337 nan 8.180 nan 0.000 0.459 313 V N 7.675 127.141 119.914 -0.748 0.000 2.417 313 V HA 0.384 4.508 4.120 0.007 0.000 0.291 313 V C -0.075 175.555 176.094 -0.773 0.000 1.024 313 V CA -0.413 61.402 62.300 -0.809 0.000 0.861 313 V CB 1.286 32.146 31.823 -1.605 0.000 0.985 313 V HN 0.669 nan 8.190 nan 0.000 0.436 314 H N 2.646 121.591 119.070 -0.208 0.000 2.990 314 H HA 0.922 5.482 4.556 0.007 0.000 0.336 314 H C -1.247 174.312 175.328 0.385 0.000 1.306 314 H CA -1.308 54.732 56.048 -0.013 0.000 1.118 314 H CB 2.362 32.159 29.762 0.057 0.000 1.856 314 H HN 0.418 nan 8.280 nan 0.000 0.538 315 K N 1.300 121.782 120.400 0.136 0.000 2.571 315 K HA 0.245 4.570 4.320 0.007 0.000 0.252 315 K C -1.213 175.447 176.600 0.100 0.000 0.956 315 K CA -0.118 56.202 56.287 0.054 0.000 0.822 315 K CB 1.995 34.526 32.500 0.052 0.000 1.286 315 K HN 0.924 nan 8.250 nan 0.000 0.439 316 T N -0.067 114.583 114.554 0.161 0.000 2.874 316 T HA 0.841 5.195 4.350 0.007 0.000 0.281 316 T C 0.357 175.159 174.700 0.170 0.000 0.994 316 T CA -0.409 61.856 62.100 0.276 0.000 1.015 316 T CB 1.520 70.477 68.868 0.148 0.000 1.028 316 T HN 0.632 nan 8.240 nan 0.000 0.523 317 G N -0.699 108.206 108.800 0.176 0.000 2.746 317 G HA2 0.716 4.680 3.960 0.007 0.000 0.297 317 G HA3 0.716 4.680 3.960 0.007 0.000 0.297 317 G C -1.508 173.486 174.900 0.157 0.000 1.426 317 G CA -0.615 44.587 45.100 0.170 0.000 0.989 317 G HN 1.102 nan 8.290 nan 0.000 0.520 318 A N 0.787 123.700 122.820 0.154 0.000 2.486 318 A HA 0.972 5.296 4.320 0.007 0.000 0.300 318 A C 0.075 177.760 177.584 0.169 0.000 1.048 318 A CA 0.016 52.146 52.037 0.155 0.000 0.696 318 A CB 1.795 20.849 19.000 0.089 0.000 1.278 318 A HN 1.751 nan 8.150 nan 0.000 0.405 319 T N -1.694 112.998 114.554 0.230 0.000 2.807 319 T HA 0.631 4.986 4.350 0.007 0.000 0.277 319 T C 1.332 176.153 174.700 0.202 0.000 1.006 319 T CA 0.119 62.340 62.100 0.201 0.000 1.006 319 T CB 1.024 70.057 68.868 0.276 0.000 1.274 319 T HN 1.385 nan 8.240 nan 0.000 0.569 320 G N -0.350 108.551 108.800 0.169 0.000 2.442 320 G HA2 0.134 4.098 3.960 0.007 0.000 0.219 320 G HA3 0.134 4.098 3.960 0.007 0.000 0.219 320 G C 1.164 176.160 174.900 0.160 0.000 1.141 320 G CA 0.637 45.818 45.100 0.135 0.000 0.763 320 G HN 1.153 nan 8.290 nan 0.000 0.554 321 G N -1.409 107.533 108.800 0.236 0.000 3.228 321 G HA2 0.471 4.436 3.960 0.007 0.000 0.245 321 G HA3 0.471 4.436 3.960 0.007 0.000 0.245 321 G C -0.399 174.526 174.900 0.043 0.000 1.051 321 G CA -0.455 44.718 45.100 0.122 0.000 0.809 321 G HN 0.190 nan 8.290 nan 0.000 0.531 322 F N -0.272 119.812 119.950 0.224 0.000 2.576 322 F HA 0.682 5.214 4.527 0.008 0.000 0.313 322 F C 0.315 176.253 175.800 0.231 0.000 1.078 322 F CA -1.096 57.074 58.000 0.283 0.000 0.921 322 F CB 2.542 41.734 39.000 0.320 0.000 1.232 322 F HN 0.003 nan 8.300 nan 0.000 0.459 323 G N 0.869 109.934 108.800 0.441 0.000 2.683 323 G HA2 0.560 4.524 3.960 0.007 0.000 0.299 323 G HA3 0.560 4.524 3.960 0.007 0.000 0.299 323 G C -1.386 173.680 174.900 0.277 0.000 1.432 323 G CA -0.685 44.559 45.100 0.241 0.000 0.978 323 G HN 0.732 nan 8.290 nan 0.000 0.513 324 S N 1.015 116.853 115.700 0.230 0.000 2.634 324 S HA 0.863 5.338 4.470 0.007 0.000 0.296 324 S C -1.436 173.354 174.600 0.316 0.000 1.104 324 S CA -0.977 57.379 58.200 0.259 0.000 0.920 324 S CB 2.432 65.781 63.200 0.248 0.000 1.111 324 S HN 0.965 nan 8.310 nan 0.000 0.493 325 Y N -0.077 120.320 120.300 0.161 0.000 2.480 325 Y HA 0.595 5.150 4.550 0.008 0.000 0.329 325 Y C -1.942 174.096 175.900 0.228 0.000 1.127 325 Y CA -0.816 57.394 58.100 0.183 0.000 1.037 325 Y CB 1.620 40.188 38.460 0.180 0.000 1.320 325 Y HN 0.776 nan 8.280 nan 0.000 0.446 326 V N 4.304 124.031 119.914 -0.312 0.000 2.638 326 V HA 0.969 5.094 4.120 0.007 0.000 0.306 326 V C -0.889 174.940 176.094 -0.442 0.000 1.052 326 V CA -0.306 61.915 62.300 -0.132 0.000 0.885 326 V CB 1.525 33.517 31.823 0.282 0.000 0.999 326 V HN 0.984 nan 8.190 nan 0.000 0.424 327 A N 4.777 127.374 122.820 -0.373 0.000 2.520 327 A HA 1.026 5.350 4.320 0.007 0.000 0.298 327 A C -1.275 175.985 177.584 -0.539 0.000 1.051 327 A CA -0.499 51.148 52.037 -0.650 0.000 0.690 327 A CB 1.730 20.221 19.000 -0.848 0.000 1.281 327 A HN 1.371 nan 8.150 nan 0.000 0.402 328 F N -0.536 118.941 119.950 -0.788 0.000 2.645 328 F HA 0.847 5.378 4.527 0.007 0.000 0.310 328 F C -1.305 174.102 175.800 -0.654 0.000 1.102 328 F CA -1.317 56.292 58.000 -0.652 0.000 0.952 328 F CB 1.361 40.052 39.000 -0.515 0.000 1.326 328 F HN 0.314 nan 8.300 nan 0.000 0.456 329 I N 2.183 122.539 120.570 -0.357 0.000 2.466 329 I HA 0.318 4.493 4.170 0.007 0.000 0.279 329 I C -2.237 173.751 176.117 -0.216 0.000 1.033 329 I CA -1.823 59.226 61.300 -0.419 0.000 1.123 329 I CB 1.823 39.406 38.000 -0.696 0.000 1.237 329 I HN 0.370 nan 8.210 nan 0.000 0.460 330 P HA -0.207 nan 4.420 nan 0.000 0.215 330 P C 1.379 178.612 177.300 -0.112 0.000 1.153 330 P CA 1.265 64.318 63.100 -0.078 0.000 0.853 330 P CB 0.190 31.858 31.700 -0.053 0.000 0.788 331 E N -0.188 119.947 120.200 -0.109 0.000 2.265 331 E HA -0.182 4.173 4.350 0.007 0.000 0.196 331 E C 1.155 177.697 176.600 -0.095 0.000 0.996 331 E CA 1.111 57.464 56.400 -0.078 0.000 0.832 331 E CB -0.465 29.223 29.700 -0.021 0.000 0.756 331 E HN 0.072 nan 8.360 nan 0.000 0.491 332 K N 0.473 120.781 120.400 -0.154 0.000 2.358 332 K HA 0.106 4.430 4.320 0.007 0.000 0.200 332 K C -0.255 176.250 176.600 -0.159 0.000 1.030 332 K CA 0.319 56.516 56.287 -0.151 0.000 1.097 332 K CB 0.497 32.875 32.500 -0.203 0.000 0.862 332 K HN 0.201 nan 8.250 nan 0.000 0.534 333 E N 0.643 120.748 120.200 -0.158 0.000 2.440 333 E HA -0.228 4.126 4.350 0.007 0.000 0.246 333 E C -0.787 175.720 176.600 -0.154 0.000 1.165 333 E CA 0.248 56.552 56.400 -0.160 0.000 0.726 333 E CB -1.263 28.340 29.700 -0.161 0.000 1.271 333 E HN 0.037 nan 8.360 nan 0.000 0.397 334 L N -0.325 120.807 121.223 -0.150 0.000 2.386 334 L HA 0.824 5.169 4.340 0.007 0.000 0.271 334 L C 0.192 176.988 176.870 -0.122 0.000 0.993 334 L CA 0.184 54.958 54.840 -0.111 0.000 0.819 334 L CB 2.029 44.006 42.059 -0.137 0.000 1.294 334 L HN 0.057 nan 8.230 nan 0.000 0.414 335 G N 4.024 112.781 108.800 -0.071 0.000 2.677 335 G HA2 0.619 4.584 3.960 0.007 0.000 0.291 335 G HA3 0.619 4.584 3.960 0.007 0.000 0.291 335 G C -2.215 172.675 174.900 -0.016 0.000 1.435 335 G CA -0.453 44.606 45.100 -0.068 0.000 0.826 335 G HN 0.747 nan 8.290 nan 0.000 0.491 336 I N 0.116 120.681 120.570 -0.008 0.000 2.752 336 I HA 0.614 4.789 4.170 0.007 0.000 0.295 336 I C -1.295 174.882 176.117 0.101 0.000 1.219 336 I CA -0.994 60.347 61.300 0.069 0.000 1.030 336 I CB 2.287 40.345 38.000 0.097 0.000 1.259 336 I HN 0.358 nan 8.210 nan 0.000 0.423 337 V N 7.282 127.291 119.914 0.158 0.000 2.487 337 V HA 0.524 4.648 4.120 0.007 0.000 0.298 337 V C -0.392 175.830 176.094 0.213 0.000 1.028 337 V CA -0.460 61.953 62.300 0.187 0.000 0.860 337 V CB 1.702 33.645 31.823 0.200 0.000 0.991 337 V HN 0.645 nan 8.190 nan 0.000 0.427 338 M N 6.228 125.969 119.600 0.235 0.000 2.134 338 M HA 0.623 5.107 4.480 0.007 0.000 0.310 338 M C -1.257 175.142 176.300 0.164 0.000 0.966 338 M CA -0.137 55.298 55.300 0.224 0.000 0.922 338 M CB 1.804 34.582 32.600 0.296 0.000 1.537 338 M HN 0.409 nan 8.290 nan 0.000 0.424 339 L N 2.929 124.146 121.223 -0.009 0.000 2.349 339 L HA 0.983 5.328 4.340 0.007 0.000 0.278 339 L C -0.440 176.258 176.870 -0.287 0.000 0.996 339 L CA -0.709 53.990 54.840 -0.236 0.000 0.825 339 L CB 1.731 43.364 42.059 -0.710 0.000 1.243 339 L HN 0.795 nan 8.230 nan 0.000 0.412 340 A N 2.031 124.950 122.820 0.165 0.000 2.454 340 A HA 0.638 4.962 4.320 0.007 0.000 0.302 340 A C -0.433 177.508 177.584 0.596 0.000 1.079 340 A CA -0.739 51.530 52.037 0.387 0.000 0.731 340 A CB 1.323 20.558 19.000 0.392 0.000 1.299 340 A HN 0.755 nan 8.150 nan 0.000 0.413 341 N N 1.083 120.061 118.700 0.463 0.000 2.714 341 N HA 0.192 4.937 4.740 0.007 0.000 0.298 341 N C -0.540 174.980 175.510 0.018 0.000 1.298 341 N CA -0.139 52.867 53.050 -0.073 0.000 1.007 341 N CB 0.311 38.678 38.487 -0.200 0.000 1.318 341 N HN 0.591 nan 8.380 nan 0.000 0.516 342 K N 0.179 120.684 120.400 0.175 0.000 2.523 342 K HA 0.250 4.574 4.320 0.007 0.000 0.257 342 K C -1.514 175.275 176.600 0.316 0.000 0.932 342 K CA -0.719 55.693 56.287 0.207 0.000 0.812 342 K CB 1.356 33.974 32.500 0.196 0.000 1.326 342 K HN -0.009 nan 8.250 nan 0.000 0.433 343 N N 3.846 122.688 118.700 0.236 0.000 2.555 343 N HA 0.111 4.856 4.740 0.007 0.000 0.244 343 N C -1.419 174.198 175.510 0.179 0.000 1.114 343 N CA -0.104 53.059 53.050 0.188 0.000 0.963 343 N CB -0.148 38.424 38.487 0.142 0.000 1.276 343 N HN 0.461 nan 8.380 nan 0.000 0.510 344 Y N 1.291 121.638 120.300 0.078 0.000 2.568 344 Y HA 0.789 5.344 4.550 0.008 0.000 0.327 344 Y C -2.481 173.438 175.900 0.032 0.000 1.163 344 Y CA -3.094 55.035 58.100 0.047 0.000 1.219 344 Y CB -0.148 38.334 38.460 0.038 0.000 1.308 344 Y HN 0.252 nan 8.280 nan 0.000 0.503 345 P HA 0.062 nan 4.420 nan 0.000 0.265 345 P C 0.024 177.221 177.300 -0.171 0.000 1.193 345 P CA 0.163 63.235 63.100 -0.047 0.000 0.765 345 P CB 0.725 32.440 31.700 0.026 0.000 0.823 346 N N 4.071 122.668 118.700 -0.171 0.000 2.094 346 N HA -0.150 4.594 4.740 0.007 0.000 0.191 346 N C -0.879 174.535 175.510 -0.161 0.000 1.023 346 N CA 1.923 54.858 53.050 -0.193 0.000 0.857 346 N CB -1.790 36.618 38.487 -0.131 0.000 1.013 346 N HN 0.461 nan 8.380 nan 0.000 0.426 347 P HA 0.004 nan 4.420 nan 0.000 0.218 347 P C 1.012 178.289 177.300 -0.038 0.000 1.149 347 P CA 1.200 64.260 63.100 -0.066 0.000 0.817 347 P CB -0.033 31.640 31.700 -0.045 0.000 0.785 348 A N 0.386 123.210 122.820 0.008 0.000 1.902 348 A HA -0.217 4.107 4.320 0.007 0.000 0.217 348 A C 2.204 179.858 177.584 0.117 0.000 1.181 348 A CA 1.416 53.510 52.037 0.095 0.000 0.623 348 A CB -0.987 18.142 19.000 0.216 0.000 0.818 348 A HN 0.098 nan 8.150 nan 0.000 0.443 349 R N -0.559 119.962 120.500 0.035 0.000 2.080 349 R HA -0.109 4.236 4.340 0.007 0.000 0.236 349 R C 1.985 178.176 176.300 -0.181 0.000 1.137 349 R CA 1.624 57.684 56.100 -0.067 0.000 0.943 349 R CB -0.866 29.229 30.300 -0.342 0.000 0.846 349 R HN 0.362 nan 8.270 nan 0.000 0.431 350 V N 1.796 121.534 119.914 -0.293 0.000 2.358 350 V HA -0.217 3.907 4.120 0.007 0.000 0.246 350 V C 1.762 177.936 176.094 0.133 0.000 1.047 350 V CA 1.864 64.086 62.300 -0.129 0.000 1.035 350 V CB -0.491 31.292 31.823 -0.067 0.000 0.658 350 V HN 0.251 nan 8.190 nan 0.000 0.452 351 D N 0.510 120.953 120.400 0.071 0.000 2.104 351 D HA -0.152 4.492 4.640 0.007 0.000 0.194 351 D C 2.255 178.687 176.300 0.219 0.000 0.994 351 D CA 1.814 55.885 54.000 0.118 0.000 0.830 351 D CB -0.299 40.533 40.800 0.053 0.000 0.959 351 D HN 0.430 nan 8.370 nan 0.000 0.452 352 A N 1.082 124.004 122.820 0.171 0.000 1.877 352 A HA -0.070 4.254 4.320 0.007 0.000 0.216 352 A C 2.338 180.067 177.584 0.243 0.000 1.186 352 A CA 2.451 54.588 52.037 0.167 0.000 0.620 352 A CB -0.796 18.274 19.000 0.116 0.000 0.822 352 A HN 0.245 nan 8.150 nan 0.000 0.443 353 A N -1.717 121.308 122.820 0.341 0.000 1.902 353 A HA -0.190 4.134 4.320 0.007 0.000 0.217 353 A C 2.024 179.942 177.584 0.556 0.000 1.181 353 A CA 1.584 53.906 52.037 0.475 0.000 0.623 353 A CB -0.933 18.524 19.000 0.762 0.000 0.818 353 A HN 0.834 nan 8.150 nan 0.000 0.443 354 W N 0.512 122.072 121.300 0.432 0.000 2.358 354 W HA -0.176 4.488 4.660 0.007 0.000 0.303 354 W C 2.377 179.041 176.519 0.241 0.000 1.208 354 W CA 1.864 59.417 57.345 0.346 0.000 1.274 354 W CB -0.017 29.474 29.460 0.051 0.000 1.138 354 W HN 0.313 nan 8.180 nan 0.000 0.515 355 Q N 0.290 120.352 119.800 0.436 0.000 2.096 355 Q HA -0.220 4.125 4.340 0.007 0.000 0.204 355 Q C 2.194 178.222 176.000 0.047 0.000 0.982 355 Q CA 2.212 58.163 55.803 0.247 0.000 0.850 355 Q CB -0.894 27.977 28.738 0.221 0.000 0.901 355 Q HN 0.484 nan 8.270 nan 0.000 0.422 356 I N 0.201 120.815 120.570 0.073 0.000 2.163 356 I HA -0.258 3.916 4.170 0.007 0.000 0.240 356 I C 2.260 178.363 176.117 -0.023 0.000 1.081 356 I CA 0.861 62.169 61.300 0.015 0.000 1.353 356 I CB -0.255 37.766 38.000 0.034 0.000 1.054 356 I HN 0.110 nan 8.210 nan 0.000 0.407 357 L N 0.318 121.540 121.223 -0.001 0.000 2.156 357 L HA -0.166 4.179 4.340 0.007 0.000 0.208 357 L C 2.244 179.037 176.870 -0.127 0.000 1.095 357 L CA 1.192 56.004 54.840 -0.046 0.000 0.770 357 L CB -0.764 41.278 42.059 -0.029 0.000 0.914 357 L HN 0.339 nan 8.230 nan 0.000 0.439 358 N N 0.731 119.240 118.700 -0.319 0.000 2.188 358 N HA -0.145 4.599 4.740 0.007 0.000 0.184 358 N C 1.809 177.214 175.510 -0.174 0.000 1.018 358 N CA 1.369 54.180 53.050 -0.399 0.000 0.858 358 N CB 0.027 37.801 38.487 -1.187 0.000 0.989 358 N HN 0.246 nan 8.380 nan 0.000 0.426 359 A N 0.054 122.792 122.820 -0.137 0.000 1.972 359 A HA 0.002 4.326 4.320 0.007 0.000 0.219 359 A C 2.064 179.628 177.584 -0.032 0.000 1.169 359 A CA 0.939 52.939 52.037 -0.061 0.000 0.635 359 A CB -0.497 18.473 19.000 -0.049 0.000 0.810 359 A HN 0.381 nan 8.150 nan 0.000 0.446 360 L N -0.737 120.472 121.223 -0.024 0.000 2.477 360 L HA 0.043 4.387 4.340 0.007 0.000 0.220 360 L C 1.714 178.658 176.870 0.122 0.000 1.106 360 L CA -0.072 54.789 54.840 0.034 0.000 0.851 360 L CB -0.173 41.906 42.059 0.033 0.000 0.994 360 L HN 0.549 nan 8.230 nan 0.000 0.462 361 Q N 0.000 119.840 119.800 0.066 0.000 2.315 361 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 361 Q CA 0.000 55.852 55.803 0.081 0.000 1.022 361 Q CB 0.000 28.800 28.738 0.103 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481