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 3gv9_1_A DATA FIRST_RESID 4 DATA SEQUENCE APQQINDIVH RTITPLIEQQ KIPGMAVAVI YQGKPYYFTW GYADIAKKQP DATA SEQUENCE VTQQTLFELG SVSKTFTGVL GGDAIARGEI KLSDPTTKYW PELTAKQWNG DATA SEQUENCE ITLLHLATYT AGGLPLQVPD EVKSSSDLLR FYQNWQPAWA PGTQRLYANS DATA SEQUENCE SIGLFGALAV KPSGLSFEQA MQTRVFQPLK LNHTWINVPP AEEKNYAWGY DATA SEQUENCE REGKAVHVSP GALDAEAYGV KSTIEDMARW VQSNLKPLDI NEKTLQQGIQ DATA SEQUENCE LAQSRYWQTG DMYQGLGWEM LDWPVNPDSI INGSDNKIAL 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 0.000 177.535 177.584 -0.081 0.000 1.274 4 A CA 0.000 52.028 52.037 -0.015 0.000 0.836 4 A CB 0.000 18.967 19.000 -0.054 0.000 0.831 5 P HA 0.122 nan 4.420 nan 0.000 0.265 5 P C 0.804 178.036 177.300 -0.113 0.000 1.187 5 P CA 0.152 63.158 63.100 -0.157 0.000 0.766 5 P CB 0.586 32.133 31.700 -0.256 0.000 0.820 6 Q N 2.195 121.960 119.800 -0.058 0.000 2.135 6 Q HA -0.296 4.047 4.340 0.005 0.000 0.204 6 Q C 1.963 177.937 176.000 -0.043 0.000 0.981 6 Q CA 1.586 57.376 55.803 -0.023 0.000 0.856 6 Q CB -0.107 28.624 28.738 -0.011 0.000 0.902 6 Q HN 0.503 nan 8.270 nan 0.000 0.425 7 Q N 0.058 119.804 119.800 -0.090 0.000 2.045 7 Q HA -0.222 4.121 4.340 0.005 0.000 0.206 7 Q C 2.067 177.979 176.000 -0.146 0.000 0.991 7 Q CA 1.898 57.632 55.803 -0.115 0.000 0.851 7 Q CB -0.159 28.488 28.738 -0.152 0.000 0.911 7 Q HN 0.508 nan 8.270 nan 0.000 0.418 8 I N 1.288 121.725 120.570 -0.222 0.000 2.127 8 I HA -0.300 3.873 4.170 0.005 0.000 0.241 8 I C 2.045 178.101 176.117 -0.102 0.000 1.075 8 I CA 1.204 62.370 61.300 -0.222 0.000 1.334 8 I CB -1.239 36.558 38.000 -0.337 0.000 1.040 8 I HN 0.328 nan 8.210 nan 0.000 0.405 9 N N 1.435 120.154 118.700 0.031 0.000 2.037 9 N HA -0.218 4.526 4.740 0.005 0.000 0.196 9 N C 1.470 177.048 175.510 0.112 0.000 1.034 9 N CA 1.804 54.960 53.050 0.177 0.000 0.861 9 N CB -0.630 38.006 38.487 0.249 0.000 1.039 9 N HN 0.359 nan 8.380 nan 0.000 0.427 10 D N 0.683 121.120 120.400 0.063 0.000 2.097 10 D HA -0.060 4.584 4.640 0.005 0.000 0.195 10 D C 2.217 178.520 176.300 0.005 0.000 0.989 10 D CA 0.527 54.559 54.000 0.053 0.000 0.827 10 D CB -0.406 40.406 40.800 0.019 0.000 0.966 10 D HN 0.276 nan 8.370 nan 0.000 0.456 11 I N 0.338 120.874 120.570 -0.057 0.000 2.163 11 I HA -0.254 3.919 4.170 0.005 0.000 0.243 11 I C 2.440 178.484 176.117 -0.121 0.000 1.085 11 I CA 0.722 61.972 61.300 -0.083 0.000 1.347 11 I CB -0.156 37.779 38.000 -0.108 0.000 1.044 11 I HN -0.099 nan 8.210 nan 0.000 0.408 12 V N 0.184 119.952 119.914 -0.243 0.000 2.261 12 V HA -0.326 3.797 4.120 0.005 0.000 0.246 12 V C 2.307 178.242 176.094 -0.266 0.000 1.047 12 V CA 2.200 64.260 62.300 -0.399 0.000 1.015 12 V CB -0.970 30.250 31.823 -1.005 0.000 0.642 12 V HN 0.425 nan 8.190 nan 0.000 0.446 13 H N 0.403 119.436 119.070 -0.062 0.000 2.389 13 H HA -0.128 4.432 4.556 0.005 0.000 0.299 13 H C 2.437 177.783 175.328 0.031 0.000 1.081 13 H CA 1.756 57.855 56.048 0.085 0.000 1.345 13 H CB -0.132 29.711 29.762 0.134 0.000 1.393 13 H HN 0.435 nan 8.280 nan 0.000 0.520 14 R N 0.115 120.678 120.500 0.105 0.000 2.189 14 R HA -0.060 4.283 4.340 0.005 0.000 0.223 14 R C 1.147 177.455 176.300 0.012 0.000 1.092 14 R CA 1.767 57.899 56.100 0.053 0.000 0.989 14 R CB -0.343 29.977 30.300 0.033 0.000 0.876 14 R HN 0.151 nan 8.270 nan 0.000 0.457 15 T N 1.229 115.772 114.554 -0.018 0.000 2.901 15 T HA 0.144 4.498 4.350 0.005 0.000 0.252 15 T C 1.856 176.503 174.700 -0.089 0.000 1.035 15 T CA 0.541 62.619 62.100 -0.037 0.000 1.142 15 T CB 0.115 68.962 68.868 -0.035 0.000 0.869 15 T HN 0.043 nan 8.240 nan 0.000 0.442 16 I N 1.895 122.368 120.570 -0.162 0.000 2.406 16 I HA -0.050 4.123 4.170 0.005 0.000 0.249 16 I C 2.573 178.460 176.117 -0.384 0.000 1.122 16 I CA 1.182 62.265 61.300 -0.363 0.000 1.431 16 I CB -1.844 35.735 38.000 -0.701 0.000 1.087 16 I HN 0.235 nan 8.210 nan 0.000 0.424 17 T N 3.061 117.497 114.554 -0.196 0.000 2.607 17 T HA -0.108 4.245 4.350 0.005 0.000 0.267 17 T C -0.252 174.382 174.700 -0.110 0.000 1.049 17 T CA 2.053 64.088 62.100 -0.108 0.000 1.162 17 T CB -1.530 67.373 68.868 0.059 0.000 0.863 17 T HN 0.283 nan 8.240 nan 0.000 0.424 18 P HA 0.027 nan 4.420 nan 0.000 0.221 18 P C 1.746 178.991 177.300 -0.091 0.000 1.150 18 P CA 0.655 63.719 63.100 -0.060 0.000 0.800 18 P CB -0.189 31.492 31.700 -0.030 0.000 0.787 19 L N -0.015 121.131 121.223 -0.129 0.000 1.994 19 L HA -0.119 4.224 4.340 0.005 0.000 0.208 19 L C 2.526 179.258 176.870 -0.231 0.000 1.071 19 L CA 1.753 56.498 54.840 -0.159 0.000 0.745 19 L CB -1.301 40.656 42.059 -0.170 0.000 0.892 19 L HN -0.221 nan 8.230 nan 0.000 0.431 20 I N -0.513 119.887 120.570 -0.283 0.000 2.248 20 I HA -0.277 3.896 4.170 0.005 0.000 0.248 20 I C 2.595 178.613 176.117 -0.164 0.000 1.107 20 I CA 1.428 62.567 61.300 -0.269 0.000 1.373 20 I CB -0.365 37.457 38.000 -0.296 0.000 1.055 20 I HN 0.456 nan 8.210 nan 0.000 0.418 21 E N 0.420 120.548 120.200 -0.121 0.000 2.046 21 E HA -0.226 4.127 4.350 0.005 0.000 0.190 21 E C 2.171 178.732 176.600 -0.065 0.000 0.982 21 E CA 1.216 57.573 56.400 -0.070 0.000 0.800 21 E CB 0.063 29.736 29.700 -0.045 0.000 0.756 21 E HN 0.462 nan 8.360 nan 0.000 0.449 22 Q N -0.092 119.666 119.800 -0.070 0.000 2.084 22 Q HA -0.131 4.213 4.340 0.005 0.000 0.202 22 Q C 1.930 177.900 176.000 -0.051 0.000 0.978 22 Q CA 1.403 57.177 55.803 -0.048 0.000 0.844 22 Q CB 0.178 28.894 28.738 -0.037 0.000 0.898 22 Q HN 0.126 nan 8.270 nan 0.000 0.426 23 Q N -0.112 119.629 119.800 -0.098 0.000 2.392 23 Q HA 0.079 4.422 4.340 0.005 0.000 0.203 23 Q C -0.435 175.514 176.000 -0.084 0.000 0.917 23 Q CA 0.208 55.953 55.803 -0.097 0.000 0.939 23 Q CB 0.697 29.292 28.738 -0.239 0.000 1.063 23 Q HN 0.289 nan 8.270 nan 0.000 0.516 24 K N 0.897 121.245 120.400 -0.087 0.000 3.244 24 K HA -0.175 4.148 4.320 0.005 0.000 0.270 24 K C -0.588 175.969 176.600 -0.071 0.000 1.016 24 K CA 0.285 56.533 56.287 -0.065 0.000 0.754 24 K CB -2.027 30.449 32.500 -0.040 0.000 1.326 24 K HN 0.265 nan 8.250 nan 0.000 0.465 25 I N 1.019 121.522 120.570 -0.112 0.000 2.396 25 I HA 0.031 4.205 4.170 0.005 0.000 0.289 25 I C -0.921 175.187 176.117 -0.014 0.000 1.056 25 I CA -2.157 59.091 61.300 -0.087 0.000 1.365 25 I CB 0.860 38.740 38.000 -0.200 0.000 1.407 25 I HN 0.024 nan 8.210 nan 0.000 0.509 26 P HA -0.030 nan 4.420 nan 0.000 0.216 26 P C 0.376 177.780 177.300 0.173 0.000 1.153 26 P CA 0.586 63.697 63.100 0.017 0.000 0.848 26 P CB 0.273 31.884 31.700 -0.148 0.000 0.787 27 G N -1.383 107.556 108.800 0.232 0.000 2.746 27 G HA2 0.655 4.618 3.960 0.005 0.000 0.297 27 G HA3 0.655 4.618 3.960 0.005 0.000 0.297 27 G C -1.873 173.284 174.900 0.428 0.000 1.426 27 G CA -0.328 44.977 45.100 0.341 0.000 0.989 27 G HN -0.002 nan 8.290 nan 0.000 0.520 28 M N 1.208 121.097 119.600 0.480 0.000 2.421 28 M HA 0.708 5.191 4.480 0.005 0.000 0.287 28 M C -1.417 175.228 176.300 0.575 0.000 1.183 28 M CA -0.779 54.786 55.300 0.442 0.000 0.916 28 M CB 2.390 35.119 32.600 0.215 0.000 1.701 28 M HN 0.880 nan 8.290 nan 0.000 0.470 29 A N 3.379 126.396 122.820 0.327 0.000 2.371 29 A HA 0.839 5.162 4.320 0.005 0.000 0.311 29 A C -1.710 176.070 177.584 0.326 0.000 1.068 29 A CA -0.573 51.674 52.037 0.351 0.000 0.744 29 A CB 1.754 20.899 19.000 0.241 0.000 1.239 29 A HN 0.581 nan 8.150 nan 0.000 0.435 30 V N 1.060 121.273 119.914 0.497 0.000 2.709 30 V HA 0.788 4.911 4.120 0.005 0.000 0.308 30 V C 0.113 176.494 176.094 0.478 0.000 1.062 30 V CA -0.234 62.337 62.300 0.452 0.000 0.901 30 V CB 1.839 33.966 31.823 0.507 0.000 1.003 30 V HN 1.391 nan 8.190 nan 0.000 0.425 31 A N 4.087 127.120 122.820 0.356 0.000 2.343 31 A HA 0.885 5.208 4.320 0.005 0.000 0.316 31 A C -1.021 176.687 177.584 0.206 0.000 1.104 31 A CA -0.553 51.643 52.037 0.264 0.000 0.768 31 A CB 1.706 20.830 19.000 0.208 0.000 1.213 31 A HN 0.659 nan 8.150 nan 0.000 0.456 32 V N 3.949 123.995 119.914 0.221 0.000 2.435 32 V HA 0.353 4.476 4.120 0.005 0.000 0.290 32 V C -0.390 175.803 176.094 0.165 0.000 1.030 32 V CA -0.520 61.898 62.300 0.197 0.000 0.881 32 V CB 1.488 33.454 31.823 0.239 0.000 0.983 32 V HN 0.711 nan 8.190 nan 0.000 0.445 33 I N 5.240 125.873 120.570 0.104 0.000 2.307 33 I HA 0.339 4.512 4.170 0.005 0.000 0.289 33 I C -0.815 175.398 176.117 0.160 0.000 1.021 33 I CA -0.336 61.005 61.300 0.068 0.000 1.224 33 I CB 0.839 38.813 38.000 -0.044 0.000 1.376 33 I HN 0.667 nan 8.210 nan 0.000 0.470 34 Y N 5.986 126.353 120.300 0.111 0.000 2.331 34 Y HA 0.269 4.822 4.550 0.005 0.000 0.334 34 Y C 0.545 176.493 175.900 0.081 0.000 0.960 34 Y CA -0.614 57.543 58.100 0.096 0.000 1.130 34 Y CB 1.165 39.698 38.460 0.122 0.000 1.164 34 Y HN 0.653 nan 8.280 nan 0.000 0.458 35 Q N 4.730 124.236 119.800 -0.490 0.000 2.411 35 Q HA -0.299 4.045 4.340 0.005 0.000 0.305 35 Q C 1.132 177.045 176.000 -0.145 0.000 1.273 35 Q CA 1.270 56.865 55.803 -0.347 0.000 0.895 35 Q CB -1.512 26.990 28.738 -0.393 0.000 1.198 35 Q HN 1.335 nan 8.270 nan 0.000 0.470 36 G N -0.979 107.751 108.800 -0.117 0.000 2.336 36 G HA2 -0.332 3.631 3.960 0.005 0.000 0.233 36 G HA3 -0.332 3.631 3.960 0.005 0.000 0.233 36 G C 0.209 175.054 174.900 -0.092 0.000 1.053 36 G CA 0.346 45.384 45.100 -0.103 0.000 0.625 36 G HN 0.290 nan 8.290 nan 0.000 0.511 37 K N 2.034 122.395 120.400 -0.065 0.000 2.168 37 K HA 0.483 4.806 4.320 0.005 0.000 0.258 37 K C -2.498 173.939 176.600 -0.271 0.000 1.010 37 K CA -1.198 54.982 56.287 -0.178 0.000 0.929 37 K CB 1.370 33.747 32.500 -0.206 0.000 0.998 37 K HN 0.208 nan 8.250 nan 0.000 0.479 38 P HA 0.263 nan 4.420 nan 0.000 0.296 38 P C -1.591 175.083 177.300 -1.043 0.000 1.301 38 P CA -0.517 62.221 63.100 -0.603 0.000 0.862 38 P CB 0.665 32.045 31.700 -0.534 0.000 1.046 39 Y N 1.265 121.257 120.300 -0.514 0.000 2.406 39 Y HA 0.463 5.016 4.550 0.005 0.000 0.340 39 Y C -0.210 175.323 175.900 -0.611 0.000 0.975 39 Y CA -0.557 57.249 58.100 -0.491 0.000 1.056 39 Y CB 1.820 40.178 38.460 -0.171 0.000 1.210 39 Y HN 0.275 nan 8.280 nan 0.000 0.448 40 Y N 2.602 122.715 120.300 -0.312 0.000 2.446 40 Y HA 0.706 5.259 4.550 0.005 0.000 0.338 40 Y C -0.988 174.477 175.900 -0.725 0.000 1.055 40 Y CA -1.672 56.254 58.100 -0.291 0.000 1.101 40 Y CB 1.370 39.735 38.460 -0.157 0.000 1.221 40 Y HN 0.391 nan 8.280 nan 0.000 0.460 41 F N 0.243 120.253 119.950 0.100 0.000 2.574 41 F HA 0.611 5.141 4.527 0.005 0.000 0.313 41 F C -0.369 175.233 175.800 -0.330 0.000 1.130 41 F CA -0.947 56.904 58.000 -0.248 0.000 0.936 41 F CB 2.404 41.196 39.000 -0.346 0.000 1.219 41 F HN 0.403 nan 8.300 nan 0.000 0.445 42 T N -1.206 113.103 114.554 -0.409 0.000 2.909 42 T HA 0.683 5.036 4.350 0.005 0.000 0.299 42 T C -1.513 172.979 174.700 -0.347 0.000 1.073 42 T CA -0.726 61.279 62.100 -0.159 0.000 0.999 42 T CB 1.869 70.752 68.868 0.024 0.000 1.098 42 T HN 0.602 nan 8.240 nan 0.000 0.477 43 W N 0.335 121.734 121.300 0.165 0.000 3.107 43 W HA 0.517 5.180 4.660 0.005 0.000 0.331 43 W C 0.820 177.388 176.519 0.081 0.000 1.204 43 W CA -0.266 57.150 57.345 0.119 0.000 1.184 43 W CB 1.706 31.244 29.460 0.129 0.000 1.421 43 W HN 1.380 nan 8.180 nan 0.000 0.544 44 G N 1.198 110.136 108.800 0.230 0.000 2.552 44 G HA2 -0.308 3.655 3.960 0.005 0.000 0.265 44 G HA3 -0.308 3.655 3.960 0.005 0.000 0.265 44 G C -1.744 173.085 174.900 -0.117 0.000 1.234 44 G CA -0.136 45.041 45.100 0.129 0.000 0.944 44 G HN 0.492 nan 8.290 nan 0.000 0.568 45 Y N 0.274 120.663 120.300 0.148 0.000 2.364 45 Y HA 0.619 5.172 4.550 0.005 0.000 0.340 45 Y C 1.303 177.306 175.900 0.172 0.000 0.975 45 Y CA 0.181 58.357 58.100 0.126 0.000 1.089 45 Y CB 1.952 40.446 38.460 0.057 0.000 1.192 45 Y HN 0.843 nan 8.280 nan 0.000 0.454 46 A N 1.178 124.162 122.820 0.273 0.000 1.975 46 A HA -0.007 4.316 4.320 0.005 0.000 0.215 46 A C 0.196 178.007 177.584 0.379 0.000 1.170 46 A CA 1.369 53.550 52.037 0.240 0.000 0.656 46 A CB 0.077 19.151 19.000 0.124 0.000 0.821 46 A HN 0.632 nan 8.150 nan 0.000 0.449 47 D N -1.184 119.460 120.400 0.407 0.000 2.479 47 D HA 0.392 5.035 4.640 0.005 0.000 0.246 47 D C 0.557 177.047 176.300 0.318 0.000 1.336 47 D CA -0.447 53.815 54.000 0.437 0.000 0.967 47 D CB 0.736 41.772 40.800 0.393 0.000 1.275 47 D HN 0.124 nan 8.370 nan 0.000 0.577 48 I N 2.222 122.929 120.570 0.228 0.000 2.202 48 I HA -0.188 3.985 4.170 0.005 0.000 0.242 48 I C 2.486 178.557 176.117 -0.077 0.000 1.091 48 I CA 1.110 62.358 61.300 -0.087 0.000 1.368 48 I CB -0.123 37.703 38.000 -0.290 0.000 1.058 48 I HN 0.458 nan 8.210 nan 0.000 0.410 49 A N 1.110 123.922 122.820 -0.013 0.000 1.873 49 A HA -0.248 4.075 4.320 0.005 0.000 0.218 49 A C 2.179 179.759 177.584 -0.006 0.000 1.193 49 A CA 1.899 53.912 52.037 -0.040 0.000 0.629 49 A CB -0.514 18.442 19.000 -0.074 0.000 0.826 49 A HN 0.378 nan 8.150 nan 0.000 0.447 50 K N -0.904 119.527 120.400 0.052 0.000 2.444 50 K HA 0.126 4.449 4.320 0.005 0.000 0.193 50 K C -0.398 176.273 176.600 0.119 0.000 1.024 50 K CA 0.286 56.621 56.287 0.080 0.000 1.077 50 K CB 0.141 32.706 32.500 0.107 0.000 0.833 50 K HN 0.476 nan 8.250 nan 0.000 0.517 51 K N 1.427 121.913 120.400 0.142 0.000 3.071 51 K HA -0.160 4.163 4.320 0.005 0.000 0.265 51 K C -0.798 176.017 176.600 0.358 0.000 1.060 51 K CA 0.502 56.954 56.287 0.275 0.000 0.767 51 K CB -1.016 31.596 32.500 0.187 0.000 1.241 51 K HN 0.160 nan 8.250 nan 0.000 0.486 52 Q N 0.530 120.526 119.800 0.327 0.000 2.296 52 Q HA 0.244 4.587 4.340 0.005 0.000 0.257 52 Q C -2.153 173.934 176.000 0.145 0.000 0.942 52 Q CA -1.949 53.978 55.803 0.205 0.000 0.939 52 Q CB 1.039 29.885 28.738 0.181 0.000 1.198 52 Q HN 0.126 nan 8.270 nan 0.000 0.429 53 P HA 0.112 nan 4.420 nan 0.000 0.276 53 P C -0.167 177.121 177.300 -0.021 0.000 1.244 53 P CA -0.433 62.561 63.100 -0.177 0.000 0.801 53 P CB 0.917 32.510 31.700 -0.178 0.000 1.006 54 V N 2.082 122.007 119.914 0.019 0.000 2.572 54 V HA 0.215 4.338 4.120 0.005 0.000 0.291 54 V C 1.250 177.399 176.094 0.092 0.000 1.039 54 V CA 0.694 63.074 62.300 0.133 0.000 1.055 54 V CB 0.236 32.240 31.823 0.302 0.000 0.969 54 V HN 0.866 nan 8.190 nan 0.000 0.482 55 T N 1.506 116.115 114.554 0.092 0.000 2.858 55 T HA 0.354 4.707 4.350 0.005 0.000 0.285 55 T C 0.502 175.233 174.700 0.052 0.000 1.052 55 T CA -0.726 61.397 62.100 0.039 0.000 1.009 55 T CB 1.620 70.487 68.868 -0.003 0.000 1.241 55 T HN 0.454 nan 8.240 nan 0.000 0.542 56 Q N -0.386 119.388 119.800 -0.043 0.000 2.500 56 Q HA -0.032 4.311 4.340 0.005 0.000 0.213 56 Q C 1.340 177.271 176.000 -0.116 0.000 0.974 56 Q CA 1.014 56.739 55.803 -0.130 0.000 0.918 56 Q CB -0.113 28.437 28.738 -0.312 0.000 0.980 56 Q HN 0.570 nan 8.270 nan 0.000 0.505 57 Q N -0.732 119.024 119.800 -0.073 0.000 2.282 57 Q HA 0.090 4.433 4.340 0.005 0.000 0.206 57 Q C -0.125 175.875 176.000 0.000 0.000 0.878 57 Q CA 0.241 55.991 55.803 -0.089 0.000 0.944 57 Q CB 0.965 29.634 28.738 -0.116 0.000 1.100 57 Q HN 0.050 nan 8.270 nan 0.000 0.509 58 T N 1.296 115.887 114.554 0.063 0.000 2.888 58 T HA 0.206 4.559 4.350 0.005 0.000 0.301 58 T C -0.039 174.711 174.700 0.083 0.000 1.001 58 T CA 0.009 62.139 62.100 0.049 0.000 1.147 58 T CB 0.273 69.156 68.868 0.026 0.000 0.931 58 T HN 0.147 nan 8.240 nan 0.000 0.541 59 L N 4.093 125.329 121.223 0.021 0.000 2.305 59 L HA 0.484 4.827 4.340 0.005 0.000 0.281 59 L C -0.496 176.363 176.870 -0.019 0.000 1.085 59 L CA -0.490 54.378 54.840 0.047 0.000 0.813 59 L CB 0.393 42.424 42.059 -0.047 0.000 1.157 59 L HN 0.544 nan 8.230 nan 0.000 0.436 60 F N 0.815 120.816 119.950 0.086 0.000 2.508 60 F HA 0.333 4.863 4.527 0.005 0.000 0.325 60 F C 0.474 176.071 175.800 -0.338 0.000 1.090 60 F CA -0.822 57.203 58.000 0.041 0.000 0.945 60 F CB 1.496 40.653 39.000 0.262 0.000 1.156 60 F HN 0.400 nan 8.300 nan 0.000 0.463 61 E N 3.191 122.874 120.200 -0.863 0.000 2.299 61 E HA 0.119 4.472 4.350 0.005 0.000 0.272 61 E C 0.576 177.087 176.600 -0.148 0.000 1.043 61 E CA -0.006 56.058 56.400 -0.559 0.000 0.895 61 E CB 0.764 30.016 29.700 -0.747 0.000 1.011 61 E HN 0.644 nan 8.360 nan 0.000 0.432 62 L N 2.982 124.208 121.223 0.004 0.000 2.313 62 L HA 0.036 4.379 4.340 0.005 0.000 0.214 62 L C 1.490 178.461 176.870 0.169 0.000 1.119 62 L CA 0.580 55.495 54.840 0.125 0.000 0.809 62 L CB -0.801 41.339 42.059 0.135 0.000 0.933 62 L HN 0.917 nan 8.230 nan 0.000 0.449 63 G N 0.316 109.216 108.800 0.166 0.000 2.611 63 G HA2 -0.394 3.569 3.960 0.005 0.000 0.301 63 G HA3 -0.394 3.569 3.960 0.005 0.000 0.301 63 G C 0.854 175.906 174.900 0.252 0.000 1.233 63 G CA 0.395 45.629 45.100 0.223 0.000 0.993 63 G HN 0.201 nan 8.290 nan 0.000 0.553 64 S N -0.049 115.797 115.700 0.244 0.000 2.507 64 S HA 0.039 4.512 4.470 0.005 0.000 0.235 64 S C 2.405 177.140 174.600 0.224 0.000 0.988 64 S CA 1.336 59.699 58.200 0.271 0.000 0.944 64 S CB -0.111 63.283 63.200 0.322 0.000 0.762 64 S HN 0.748 nan 8.310 nan 0.000 0.526 65 V N 1.772 121.802 119.914 0.194 0.000 2.720 65 V HA -0.153 3.970 4.120 0.005 0.000 0.256 65 V C 2.147 178.347 176.094 0.176 0.000 1.082 65 V CA 1.518 63.908 62.300 0.150 0.000 1.101 65 V CB -0.897 31.035 31.823 0.181 0.000 0.693 65 V HN 0.455 nan 8.190 nan 0.000 0.479 66 S N -0.191 115.649 115.700 0.234 0.000 2.419 66 S HA -0.245 4.228 4.470 0.005 0.000 0.235 66 S C 1.903 176.658 174.600 0.259 0.000 1.019 66 S CA 1.339 59.714 58.200 0.291 0.000 0.982 66 S CB -0.299 63.016 63.200 0.192 0.000 0.789 66 S HN 0.648 nan 8.310 nan 0.000 0.490 67 K N 0.932 121.439 120.400 0.178 0.000 2.209 67 K HA -0.108 4.215 4.320 0.005 0.000 0.204 67 K C 2.474 179.097 176.600 0.038 0.000 1.048 67 K CA 1.585 57.958 56.287 0.142 0.000 0.940 67 K CB -0.504 32.101 32.500 0.176 0.000 0.729 67 K HN 0.643 nan 8.250 nan 0.000 0.451 68 T N -1.080 113.389 114.554 -0.140 0.000 2.821 68 T HA -0.116 4.237 4.350 0.005 0.000 0.267 68 T C 1.759 176.431 174.700 -0.046 0.000 1.046 68 T CA 0.869 62.700 62.100 -0.448 0.000 1.139 68 T CB -0.387 67.796 68.868 -1.142 0.000 0.871 68 T HN 0.013 nan 8.240 nan 0.000 0.454 69 F N 2.222 122.202 119.950 0.051 0.000 2.113 69 F HA 0.033 4.563 4.527 0.004 0.000 0.297 69 F C 3.048 178.892 175.800 0.074 0.000 1.103 69 F CA 1.407 59.392 58.000 -0.025 0.000 1.248 69 F CB -1.261 37.614 39.000 -0.209 0.000 0.999 69 F HN 0.129 nan 8.300 nan 0.000 0.475 70 T N -0.425 114.323 114.554 0.324 0.000 2.684 70 T HA -0.187 4.166 4.350 0.005 0.000 0.267 70 T C 2.362 177.251 174.700 0.315 0.000 1.036 70 T CA 1.553 63.861 62.100 0.347 0.000 1.148 70 T CB -1.139 67.925 68.868 0.327 0.000 0.863 70 T HN 0.450 nan 8.240 nan 0.000 0.436 71 G N 0.857 109.808 108.800 0.251 0.000 2.418 71 G HA2 -0.175 3.788 3.960 0.005 0.000 0.217 71 G HA3 -0.175 3.788 3.960 0.005 0.000 0.217 71 G C 1.708 176.770 174.900 0.269 0.000 1.158 71 G CA 0.911 46.155 45.100 0.241 0.000 0.771 71 G HN 0.449 nan 8.290 nan 0.000 0.545 72 V N 0.586 120.669 119.914 0.282 0.000 2.427 72 V HA -0.090 4.033 4.120 0.005 0.000 0.248 72 V C 2.653 178.872 176.094 0.208 0.000 1.051 72 V CA 1.497 63.976 62.300 0.298 0.000 1.048 72 V CB -0.329 31.777 31.823 0.472 0.000 0.666 72 V HN 0.347 nan 8.190 nan 0.000 0.456 73 L N 1.358 122.676 121.223 0.158 0.000 2.046 73 L HA -0.006 4.337 4.340 0.005 0.000 0.208 73 L C 2.316 179.202 176.870 0.028 0.000 1.077 73 L CA 2.418 57.272 54.840 0.023 0.000 0.747 73 L CB -1.278 40.711 42.059 -0.117 0.000 0.896 73 L HN 0.258 nan 8.230 nan 0.000 0.432 74 G N -1.005 107.867 108.800 0.121 0.000 2.421 74 G HA2 -0.220 3.743 3.960 0.005 0.000 0.216 74 G HA3 -0.220 3.743 3.960 0.005 0.000 0.216 74 G C 1.549 176.554 174.900 0.174 0.000 1.171 74 G CA 0.589 45.768 45.100 0.132 0.000 0.775 74 G HN 0.591 nan 8.290 nan 0.000 0.543 75 G N 0.721 109.646 108.800 0.209 0.000 2.469 75 G HA2 -0.310 3.653 3.960 0.005 0.000 0.219 75 G HA3 -0.310 3.653 3.960 0.005 0.000 0.219 75 G C 1.468 176.430 174.900 0.103 0.000 1.150 75 G CA 1.531 46.729 45.100 0.164 0.000 0.763 75 G HN 0.531 nan 8.290 nan 0.000 0.561 76 D N 0.441 120.888 120.400 0.079 0.000 2.117 76 D HA 0.050 4.693 4.640 0.005 0.000 0.197 76 D C 2.676 178.981 176.300 0.008 0.000 0.987 76 D CA 1.492 55.515 54.000 0.038 0.000 0.829 76 D CB -0.309 40.503 40.800 0.020 0.000 0.961 76 D HN 0.255 nan 8.370 nan 0.000 0.460 77 A N 0.084 122.895 122.820 -0.015 0.000 1.933 77 A HA -0.117 4.206 4.320 0.005 0.000 0.218 77 A C 2.317 179.891 177.584 -0.017 0.000 1.175 77 A CA 1.252 53.260 52.037 -0.048 0.000 0.628 77 A CB -0.815 18.116 19.000 -0.115 0.000 0.814 77 A HN 0.406 nan 8.150 nan 0.000 0.444 78 I N -0.174 120.410 120.570 0.022 0.000 2.226 78 I HA -0.270 3.903 4.170 0.005 0.000 0.245 78 I C 2.924 179.065 176.117 0.041 0.000 1.100 78 I CA 1.110 62.438 61.300 0.047 0.000 1.374 78 I CB -0.355 37.697 38.000 0.087 0.000 1.057 78 I HN 0.329 nan 8.210 nan 0.000 0.413 79 A N 0.780 123.623 122.820 0.039 0.000 1.933 79 A HA -0.173 4.150 4.320 0.005 0.000 0.218 79 A C 2.342 179.936 177.584 0.018 0.000 1.175 79 A CA 1.384 53.440 52.037 0.031 0.000 0.628 79 A CB -0.552 18.467 19.000 0.032 0.000 0.814 79 A HN 0.334 nan 8.150 nan 0.000 0.444 80 R N -1.375 119.130 120.500 0.009 0.000 2.280 80 R HA 0.113 4.456 4.340 0.005 0.000 0.207 80 R C 1.325 177.628 176.300 0.006 0.000 1.043 80 R CA 0.550 56.650 56.100 0.000 0.000 1.006 80 R CB -0.245 30.046 30.300 -0.015 0.000 0.885 80 R HN 0.709 nan 8.270 nan 0.000 0.467 81 G N 0.999 109.808 108.800 0.015 0.000 2.160 81 G HA2 -0.316 3.648 3.960 0.005 0.000 0.251 81 G HA3 -0.316 3.648 3.960 0.005 0.000 0.251 81 G C 0.483 175.400 174.900 0.028 0.000 1.008 81 G CA 0.616 45.731 45.100 0.025 0.000 0.724 81 G HN 0.460 nan 8.290 nan 0.000 0.514 82 E N -0.736 119.470 120.200 0.010 0.000 2.122 82 E HA 0.239 4.592 4.350 0.005 0.000 0.190 82 E C 1.525 178.139 176.600 0.024 0.000 0.977 82 E CA 1.148 57.551 56.400 0.005 0.000 0.820 82 E CB 0.192 29.867 29.700 -0.042 0.000 0.770 82 E HN 0.920 nan 8.360 nan 0.000 0.462 83 I N -1.851 118.719 120.570 -0.001 0.000 3.174 83 I HA 0.451 4.624 4.170 0.005 0.000 0.313 83 I C -1.348 174.816 176.117 0.079 0.000 1.155 83 I CA -1.323 59.988 61.300 0.019 0.000 0.977 83 I CB 2.258 40.131 38.000 -0.213 0.000 1.248 83 I HN -0.277 nan 8.210 nan 0.000 0.453 84 K N 2.647 123.129 120.400 0.135 0.000 2.477 84 K HA 0.506 4.829 4.320 0.005 0.000 0.255 84 K C -0.515 176.169 176.600 0.141 0.000 0.952 84 K CA -0.910 55.450 56.287 0.121 0.000 0.826 84 K CB 2.649 35.211 32.500 0.104 0.000 1.331 84 K HN 0.768 nan 8.250 nan 0.000 0.437 85 L N 1.113 122.404 121.223 0.113 0.000 2.275 85 L HA -0.147 4.196 4.340 0.005 0.000 0.215 85 L C 2.082 178.992 176.870 0.066 0.000 1.119 85 L CA 1.506 56.396 54.840 0.083 0.000 0.790 85 L CB -0.332 41.724 42.059 -0.005 0.000 0.919 85 L HN 0.884 nan 8.230 nan 0.000 0.443 86 S N -2.619 113.127 115.700 0.077 0.000 2.562 86 S HA -0.010 4.463 4.470 0.005 0.000 0.221 86 S C 0.592 175.257 174.600 0.108 0.000 0.975 86 S CA -0.306 57.938 58.200 0.073 0.000 0.918 86 S CB -0.390 62.848 63.200 0.063 0.000 0.772 86 S HN 0.227 nan 8.310 nan 0.000 0.531 87 D N 4.435 124.926 120.400 0.151 0.000 2.455 87 D HA 0.243 4.886 4.640 0.005 0.000 0.241 87 D C -2.467 173.947 176.300 0.190 0.000 1.138 87 D CA -1.362 52.746 54.000 0.180 0.000 0.877 87 D CB 0.614 41.606 40.800 0.321 0.000 1.187 87 D HN 0.210 nan 8.370 nan 0.000 0.451 88 P HA 0.003 nan 4.420 nan 0.000 0.267 88 P C 0.811 178.236 177.300 0.207 0.000 1.200 88 P CA -0.110 63.096 63.100 0.177 0.000 0.772 88 P CB 0.503 32.277 31.700 0.124 0.000 0.855 89 T N 0.685 115.397 114.554 0.263 0.000 2.759 89 T HA -0.163 4.190 4.350 0.005 0.000 0.269 89 T C 1.662 176.455 174.700 0.155 0.000 1.042 89 T CA 2.436 64.685 62.100 0.248 0.000 1.140 89 T CB -1.044 67.989 68.868 0.275 0.000 0.864 89 T HN 0.647 nan 8.240 nan 0.000 0.455 90 T N 0.442 115.056 114.554 0.099 0.000 2.977 90 T HA -0.040 4.314 4.350 0.005 0.000 0.271 90 T C 1.761 176.448 174.700 -0.021 0.000 1.105 90 T CA 1.107 63.222 62.100 0.024 0.000 1.116 90 T CB -0.268 68.614 68.868 0.024 0.000 0.878 90 T HN 0.398 nan 8.240 nan 0.000 0.509 91 K N 0.227 120.572 120.400 -0.092 0.000 2.152 91 K HA -0.119 4.204 4.320 0.005 0.000 0.206 91 K C 1.227 177.517 176.600 -0.516 0.000 1.048 91 K CA 1.407 57.482 56.287 -0.353 0.000 0.933 91 K CB -0.186 31.992 32.500 -0.536 0.000 0.721 91 K HN 0.596 nan 8.250 nan 0.000 0.447 92 Y N -2.863 117.466 120.300 0.047 0.000 2.442 92 Y HA 0.116 4.668 4.550 0.002 0.000 0.250 92 Y C 0.246 176.186 175.900 0.067 0.000 1.113 92 Y CA -0.698 57.415 58.100 0.021 0.000 1.273 92 Y CB 0.661 39.104 38.460 -0.027 0.000 1.138 92 Y HN 0.105 nan 8.280 nan 0.000 0.522 93 W N 2.774 124.057 121.300 -0.028 0.000 2.291 93 W HA 0.411 5.072 4.660 0.001 0.000 0.288 93 W C -2.574 173.873 176.519 -0.120 0.000 0.976 93 W CA -3.691 53.594 57.345 -0.100 0.000 1.744 93 W CB 0.953 30.297 29.460 -0.193 0.000 1.815 93 W HN -0.080 nan 8.180 nan 0.000 0.396 94 P HA -0.166 nan 4.420 nan 0.000 0.222 94 P C 1.047 178.314 177.300 -0.056 0.000 1.147 94 P CA 1.672 64.784 63.100 0.020 0.000 0.790 94 P CB 0.517 32.234 31.700 0.028 0.000 0.780 95 E N -0.751 119.408 120.200 -0.069 0.000 2.472 95 E HA -0.025 4.328 4.350 0.005 0.000 0.200 95 E C 0.621 176.970 176.600 -0.418 0.000 1.046 95 E CA 0.314 56.599 56.400 -0.192 0.000 0.871 95 E CB -0.753 28.886 29.700 -0.103 0.000 0.806 95 E HN 0.279 nan 8.360 nan 0.000 0.533 96 L N 1.865 122.742 121.223 -0.577 0.000 2.437 96 L HA 0.080 4.424 4.340 0.005 0.000 0.243 96 L C 0.955 177.648 176.870 -0.296 0.000 1.346 96 L CA 0.024 54.467 54.840 -0.662 0.000 1.233 96 L CB -0.268 41.203 42.059 -0.981 0.000 1.436 96 L HN 0.210 nan 8.230 nan 0.000 0.416 97 T N -2.960 111.492 114.554 -0.170 0.000 3.081 97 T HA 0.165 4.519 4.350 0.005 0.000 0.255 97 T C 1.031 175.748 174.700 0.030 0.000 1.113 97 T CA 0.090 62.161 62.100 -0.049 0.000 1.082 97 T CB 0.236 69.077 68.868 -0.045 0.000 0.939 97 T HN 0.389 nan 8.240 nan 0.000 0.506 98 A N 2.595 125.457 122.820 0.071 0.000 2.531 98 A HA 0.291 4.614 4.320 0.005 0.000 0.236 98 A C 1.613 179.311 177.584 0.190 0.000 1.062 98 A CA -0.006 52.116 52.037 0.142 0.000 0.760 98 A CB 0.216 19.335 19.000 0.198 0.000 0.995 98 A HN 0.656 nan 8.150 nan 0.000 0.501 99 K N 1.581 122.036 120.400 0.091 0.000 2.283 99 K HA -0.198 4.126 4.320 0.005 0.000 0.202 99 K C 1.436 178.055 176.600 0.032 0.000 1.048 99 K CA 1.438 57.760 56.287 0.058 0.000 0.948 99 K CB -0.024 32.484 32.500 0.013 0.000 0.742 99 K HN 0.804 nan 8.250 nan 0.000 0.458 100 Q N 0.418 120.200 119.800 -0.029 0.000 2.364 100 Q HA -0.159 4.184 4.340 0.005 0.000 0.207 100 Q C 0.898 176.774 176.000 -0.207 0.000 0.970 100 Q CA 1.137 56.825 55.803 -0.191 0.000 0.888 100 Q CB -0.486 28.018 28.738 -0.390 0.000 0.951 100 Q HN 0.596 nan 8.270 nan 0.000 0.469 101 W N 1.806 123.141 121.300 0.058 0.000 2.905 101 W HA 0.121 4.785 4.660 0.007 0.000 0.251 101 W C 0.538 177.104 176.519 0.079 0.000 1.305 101 W CA -0.260 57.142 57.345 0.094 0.000 1.465 101 W CB -0.053 29.446 29.460 0.065 0.000 1.122 101 W HN 0.117 nan 8.180 nan 0.000 0.659 102 N N 0.502 119.323 118.700 0.201 0.000 2.440 102 N HA 0.255 4.998 4.740 0.005 0.000 0.265 102 N C 1.011 176.595 175.510 0.123 0.000 1.239 102 N CA 1.844 54.980 53.050 0.143 0.000 0.909 102 N CB 0.560 39.100 38.487 0.089 0.000 1.066 102 N HN 0.214 nan 8.380 nan 0.000 0.474 103 G N 2.985 111.879 108.800 0.158 0.000 2.195 103 G HA2 -0.235 3.728 3.960 0.005 0.000 0.246 103 G HA3 -0.235 3.728 3.960 0.005 0.000 0.246 103 G C 0.108 175.154 174.900 0.243 0.000 0.984 103 G CA 0.030 45.231 45.100 0.169 0.000 0.633 103 G HN 0.566 nan 8.290 nan 0.000 0.525 104 I N 3.013 123.749 120.570 0.276 0.000 2.297 104 I HA 0.406 4.579 4.170 0.005 0.000 0.291 104 I C 1.110 177.510 176.117 0.471 0.000 1.033 104 I CA 0.066 61.600 61.300 0.390 0.000 1.253 104 I CB 1.154 39.335 38.000 0.302 0.000 1.396 104 I HN 0.291 nan 8.210 nan 0.000 0.476 105 T N 2.842 117.724 114.554 0.546 0.000 2.936 105 T HA 0.457 4.811 4.350 0.005 0.000 0.282 105 T C 1.242 176.091 174.700 0.248 0.000 1.003 105 T CA -0.866 61.407 62.100 0.287 0.000 1.005 105 T CB 1.508 70.435 68.868 0.098 0.000 1.097 105 T HN 0.411 nan 8.240 nan 0.000 0.532 106 L N 0.315 121.673 121.223 0.224 0.000 2.079 106 L HA -0.052 4.291 4.340 0.005 0.000 0.210 106 L C 2.563 179.479 176.870 0.076 0.000 1.081 106 L CA 0.980 55.980 54.840 0.266 0.000 0.752 106 L CB -0.803 41.463 42.059 0.344 0.000 0.896 106 L HN 0.603 nan 8.230 nan 0.000 0.433 107 L N -0.230 120.962 121.223 -0.051 0.000 2.013 107 L HA -0.278 4.065 4.340 0.005 0.000 0.212 107 L C 2.404 179.217 176.870 -0.095 0.000 1.073 107 L CA 2.019 56.745 54.840 -0.190 0.000 0.753 107 L CB -0.691 41.252 42.059 -0.192 0.000 0.890 107 L HN 0.242 nan 8.230 nan 0.000 0.432 108 H N -1.101 118.042 119.070 0.120 0.000 2.319 108 H HA -0.169 4.390 4.556 0.006 0.000 0.299 108 H C 2.272 177.603 175.328 0.006 0.000 1.092 108 H CA 1.802 57.906 56.048 0.094 0.000 1.302 108 H CB -0.222 29.620 29.762 0.133 0.000 1.373 108 H HN 0.315 nan 8.280 nan 0.000 0.497 109 L N 0.128 121.448 121.223 0.162 0.000 2.012 109 L HA -0.211 4.132 4.340 0.005 0.000 0.210 109 L C 2.796 179.603 176.870 -0.105 0.000 1.073 109 L CA 0.964 55.868 54.840 0.107 0.000 0.748 109 L CB -0.536 41.660 42.059 0.229 0.000 0.891 109 L HN 0.369 nan 8.230 nan 0.000 0.431 110 A N -0.485 122.100 122.820 -0.391 0.000 2.067 110 A HA -0.147 4.176 4.320 0.005 0.000 0.219 110 A C 2.017 179.186 177.584 -0.692 0.000 1.158 110 A CA 1.948 53.492 52.037 -0.821 0.000 0.661 110 A CB -0.617 17.427 19.000 -1.594 0.000 0.801 110 A HN 0.539 nan 8.150 nan 0.000 0.452 111 T N -6.523 107.728 114.554 -0.505 0.000 3.132 111 T HA 0.329 4.682 4.350 0.005 0.000 0.274 111 T C 0.197 174.614 174.700 -0.472 0.000 1.011 111 T CA 0.177 61.981 62.100 -0.492 0.000 0.899 111 T CB -0.487 68.395 68.868 0.024 0.000 1.089 111 T HN 0.664 nan 8.240 nan 0.000 0.543 112 Y N 0.925 121.203 120.300 -0.038 0.000 4.272 112 Y HA -0.254 4.300 4.550 0.007 0.000 0.232 112 Y C 1.208 177.073 175.900 -0.058 0.000 1.149 112 Y CA 0.491 58.572 58.100 -0.032 0.000 1.961 112 Y CB -3.170 35.282 38.460 -0.013 0.000 1.611 112 Y HN 0.611 nan 8.280 nan 0.000 0.682 113 T N -4.427 110.114 114.554 -0.021 0.000 3.182 113 T HA 0.685 5.038 4.350 0.005 0.000 0.277 113 T C 1.500 176.178 174.700 -0.037 0.000 1.013 113 T CA 0.187 62.202 62.100 -0.142 0.000 0.900 113 T CB 0.525 69.035 68.868 -0.597 0.000 1.098 113 T HN 0.496 nan 8.240 nan 0.000 0.543 114 A N 1.418 124.279 122.820 0.068 0.000 2.067 114 A HA 0.520 4.843 4.320 0.005 0.000 0.219 114 A C 1.941 179.600 177.584 0.125 0.000 1.158 114 A CA 0.805 52.873 52.037 0.053 0.000 0.661 114 A CB -0.889 18.140 19.000 0.048 0.000 0.801 114 A HN 1.508 nan 8.150 nan 0.000 0.452 115 G N -3.386 105.564 108.800 0.250 0.000 2.157 115 G HA2 0.405 4.368 3.960 0.005 0.000 0.114 115 G HA3 0.405 4.368 3.960 0.005 0.000 0.114 115 G C 0.984 176.147 174.900 0.438 0.000 1.041 115 G CA 0.351 45.676 45.100 0.374 0.000 0.714 115 G HN 2.005 nan 8.290 nan 0.000 0.492 116 G N -0.771 108.344 108.800 0.525 0.000 2.173 116 G HA2 -0.071 3.892 3.960 0.005 0.000 0.174 116 G HA3 -0.071 3.892 3.960 0.005 0.000 0.174 116 G C 0.389 175.542 174.900 0.422 0.000 1.025 116 G CA -0.039 45.287 45.100 0.377 0.000 0.706 116 G HN 1.227 nan 8.290 nan 0.000 0.499 117 L N 1.723 123.064 121.223 0.197 0.000 2.514 117 L HA 0.263 4.606 4.340 0.005 0.000 0.280 117 L C -0.844 176.070 176.870 0.073 0.000 1.223 117 L CA -1.200 53.526 54.840 -0.190 0.000 0.864 117 L CB 0.396 42.239 42.059 -0.361 0.000 1.118 117 L HN 0.115 nan 8.230 nan 0.000 0.494 118 P HA -0.002 nan 4.420 nan 0.000 0.274 118 P C 0.500 177.865 177.300 0.107 0.000 1.237 118 P CA -0.587 62.602 63.100 0.148 0.000 0.793 118 P CB 1.091 32.901 31.700 0.183 0.000 0.977 119 L N 0.646 121.925 121.223 0.094 0.000 2.013 119 L HA -0.160 4.183 4.340 0.005 0.000 0.212 119 L C 0.868 177.772 176.870 0.057 0.000 1.073 119 L CA 2.084 56.968 54.840 0.074 0.000 0.753 119 L CB -0.705 41.408 42.059 0.090 0.000 0.890 119 L HN 0.363 nan 8.230 nan 0.000 0.432 120 Q N -0.369 119.456 119.800 0.041 0.000 2.309 120 Q HA 0.376 4.719 4.340 0.005 0.000 0.264 120 Q C -0.723 175.240 176.000 -0.061 0.000 1.008 120 Q CA -0.888 54.921 55.803 0.010 0.000 0.853 120 Q CB 1.921 30.652 28.738 -0.011 0.000 1.314 120 Q HN -0.050 nan 8.270 nan 0.000 0.448 121 V N 3.568 123.413 119.914 -0.114 0.000 2.529 121 V HA 0.065 4.188 4.120 0.005 0.000 0.292 121 V C -1.951 173.938 176.094 -0.343 0.000 1.028 121 V CA -0.972 61.093 62.300 -0.393 0.000 1.074 121 V CB -0.044 31.606 31.823 -0.289 0.000 0.958 121 V HN 0.588 nan 8.190 nan 0.000 0.481 122 P HA -0.037 nan 4.420 nan 0.000 0.263 122 P C 0.602 177.796 177.300 -0.177 0.000 1.175 122 P CA 0.319 63.263 63.100 -0.259 0.000 0.761 122 P CB 0.432 31.970 31.700 -0.270 0.000 0.794 123 D N 2.052 122.397 120.400 -0.092 0.000 2.218 123 D HA -0.177 4.466 4.640 0.005 0.000 0.204 123 D C 1.065 177.339 176.300 -0.044 0.000 0.976 123 D CA 1.247 55.216 54.000 -0.051 0.000 0.853 123 D CB 0.103 40.889 40.800 -0.024 0.000 0.939 123 D HN 0.352 nan 8.370 nan 0.000 0.481 124 E N -0.546 119.624 120.200 -0.050 0.000 2.338 124 E HA 0.009 4.362 4.350 0.005 0.000 0.197 124 E C 0.187 176.769 176.600 -0.030 0.000 1.007 124 E CA 0.146 56.529 56.400 -0.029 0.000 0.849 124 E CB 0.156 29.844 29.700 -0.019 0.000 0.774 124 E HN 0.122 nan 8.360 nan 0.000 0.506 125 V N 2.480 122.354 119.914 -0.066 0.000 2.415 125 V HA 0.000 4.123 4.120 0.005 0.000 0.267 125 V C 0.940 177.022 176.094 -0.019 0.000 1.042 125 V CA 0.277 62.547 62.300 -0.050 0.000 1.000 125 V CB 0.840 32.587 31.823 -0.127 0.000 1.015 125 V HN 0.140 nan 8.190 nan 0.000 0.478 126 K N 2.388 122.792 120.400 0.007 0.000 2.367 126 K HA 0.198 4.521 4.320 0.005 0.000 0.198 126 K C 0.917 177.531 176.600 0.022 0.000 1.132 126 K CA 0.454 56.748 56.287 0.013 0.000 0.941 126 K CB 0.457 32.965 32.500 0.014 0.000 1.052 126 K HN 0.686 nan 8.250 nan 0.000 0.507 127 S N 0.111 115.833 115.700 0.037 0.000 2.704 127 S HA 0.285 4.758 4.470 0.005 0.000 0.305 127 S C 1.143 175.786 174.600 0.071 0.000 1.107 127 S CA -0.285 57.942 58.200 0.045 0.000 0.993 127 S CB 1.783 65.011 63.200 0.046 0.000 1.110 127 S HN 0.108 nan 8.310 nan 0.000 0.534 128 S N 1.096 116.839 115.700 0.071 0.000 2.419 128 S HA -0.148 4.325 4.470 0.005 0.000 0.233 128 S C 2.019 176.720 174.600 0.168 0.000 1.016 128 S CA 1.145 59.409 58.200 0.108 0.000 0.974 128 S CB -1.119 62.120 63.200 0.067 0.000 0.786 128 S HN 1.038 nan 8.310 nan 0.000 0.492 129 S N 2.471 118.247 115.700 0.126 0.000 2.368 129 S HA -0.168 4.305 4.470 0.005 0.000 0.224 129 S C 1.462 176.146 174.600 0.140 0.000 1.029 129 S CA 1.161 59.438 58.200 0.128 0.000 0.988 129 S CB -0.693 62.559 63.200 0.087 0.000 0.838 129 S HN 0.361 nan 8.310 nan 0.000 0.462 130 D N 1.440 121.913 120.400 0.122 0.000 2.123 130 D HA -0.038 4.605 4.640 0.005 0.000 0.196 130 D C 1.866 178.281 176.300 0.192 0.000 0.992 130 D CA 0.936 55.010 54.000 0.123 0.000 0.833 130 D CB -0.504 40.342 40.800 0.077 0.000 0.954 130 D HN 0.361 nan 8.370 nan 0.000 0.455 131 L N 0.430 121.797 121.223 0.239 0.000 2.027 131 L HA -0.097 4.246 4.340 0.005 0.000 0.206 131 L C 2.173 179.371 176.870 0.548 0.000 1.074 131 L CA 1.085 56.162 54.840 0.395 0.000 0.745 131 L CB -0.600 41.698 42.059 0.398 0.000 0.898 131 L HN -0.001 nan 8.230 nan 0.000 0.433 132 L N -0.241 121.258 121.223 0.461 0.000 2.012 132 L HA -0.246 4.097 4.340 0.005 0.000 0.210 132 L C 2.715 179.636 176.870 0.085 0.000 1.073 132 L CA 1.916 56.881 54.840 0.209 0.000 0.748 132 L CB -0.744 41.416 42.059 0.168 0.000 0.891 132 L HN 0.301 nan 8.230 nan 0.000 0.431 133 R N -1.472 119.111 120.500 0.139 0.000 2.091 133 R HA -0.244 4.099 4.340 0.005 0.000 0.238 133 R C 2.391 178.781 176.300 0.150 0.000 1.136 133 R CA 1.983 58.151 56.100 0.113 0.000 0.959 133 R CB -0.615 29.754 30.300 0.115 0.000 0.856 133 R HN 0.480 nan 8.270 nan 0.000 0.437 134 F N 0.381 120.360 119.950 0.048 0.000 2.069 134 F HA -0.256 4.274 4.527 0.005 0.000 0.298 134 F C 1.511 177.336 175.800 0.042 0.000 1.113 134 F CA 1.554 59.547 58.000 -0.012 0.000 1.214 134 F CB -0.698 38.219 39.000 -0.139 0.000 0.978 134 F HN 0.009 nan 8.300 nan 0.000 0.474 135 Y N 0.447 120.628 120.300 -0.198 0.000 2.314 135 Y HA -0.130 4.425 4.550 0.008 0.000 0.293 135 Y C 2.656 178.654 175.900 0.163 0.000 1.129 135 Y CA 1.449 59.447 58.100 -0.170 0.000 1.201 135 Y CB -0.814 37.525 38.460 -0.201 0.000 0.999 135 Y HN 0.138 nan 8.280 nan 0.000 0.541 136 Q N 0.146 120.026 119.800 0.132 0.000 2.119 136 Q HA -0.162 4.181 4.340 0.005 0.000 0.201 136 Q C 1.297 177.401 176.000 0.173 0.000 0.972 136 Q CA 1.498 57.381 55.803 0.133 0.000 0.847 136 Q CB -0.477 28.253 28.738 -0.013 0.000 0.903 136 Q HN 0.661 nan 8.270 nan 0.000 0.433 137 N N -0.859 117.910 118.700 0.115 0.000 2.422 137 N HA -0.048 4.695 4.740 0.005 0.000 0.181 137 N C -0.058 175.485 175.510 0.055 0.000 1.080 137 N CA -0.383 52.709 53.050 0.071 0.000 0.893 137 N CB 0.114 38.640 38.487 0.066 0.000 0.973 137 N HN 0.168 nan 8.380 nan 0.000 0.456 138 W N 3.036 124.262 121.300 -0.125 0.000 2.308 138 W HA 0.059 4.722 4.660 0.004 0.000 0.324 138 W C -0.597 175.815 176.519 -0.177 0.000 1.387 138 W CA -0.131 57.095 57.345 -0.198 0.000 1.250 138 W CB 0.550 29.807 29.460 -0.339 0.000 1.257 138 W HN -0.052 nan 8.180 nan 0.000 0.554 139 Q N 8.464 127.681 119.800 -0.971 0.000 2.347 139 Q HA 0.306 4.649 4.340 0.005 0.000 0.262 139 Q C -2.113 172.987 176.000 -1.500 0.000 0.980 139 Q CA -2.204 52.976 55.803 -1.039 0.000 0.867 139 Q CB 1.139 29.554 28.738 -0.538 0.000 1.242 139 Q HN 0.367 nan 8.270 nan 0.000 0.453 140 P HA 0.097 nan 4.420 nan 0.000 0.271 140 P C -0.010 176.841 177.300 -0.748 0.000 1.216 140 P CA 0.036 62.415 63.100 -1.201 0.000 0.771 140 P CB 0.964 32.135 31.700 -0.881 0.000 0.864 141 A N 3.593 125.927 122.820 -0.810 0.000 1.968 141 A HA 0.022 4.345 4.320 0.005 0.000 0.217 141 A C 0.421 177.446 177.584 -0.931 0.000 1.169 141 A CA 0.838 52.241 52.037 -1.057 0.000 0.638 141 A CB -0.341 17.602 19.000 -1.761 0.000 0.812 141 A HN 0.584 nan 8.150 nan 0.000 0.446 142 W N -2.554 118.683 121.300 -0.104 0.000 2.975 142 W HA 0.677 5.339 4.660 0.004 0.000 0.342 142 W C 0.082 176.535 176.519 -0.109 0.000 1.168 142 W CA -1.397 55.896 57.345 -0.087 0.000 1.141 142 W CB 0.880 30.307 29.460 -0.055 0.000 1.445 142 W HN 0.172 nan 8.180 nan 0.000 0.560 143 A N 2.579 125.482 122.820 0.137 0.000 2.466 143 A HA 0.448 4.771 4.320 0.005 0.000 0.238 143 A C -2.174 175.409 177.584 -0.002 0.000 1.074 143 A CA -0.748 51.308 52.037 0.031 0.000 0.774 143 A CB -0.823 18.197 19.000 0.033 0.000 1.015 143 A HN 0.181 nan 8.150 nan 0.000 0.498 144 P HA 0.229 nan 4.420 nan 0.000 0.266 144 P C 0.843 177.994 177.300 -0.249 0.000 1.195 144 P CA 1.803 64.696 63.100 -0.345 0.000 0.768 144 P CB 0.409 31.802 31.700 -0.512 0.000 0.838 145 G N 1.855 110.475 108.800 -0.299 0.000 2.249 145 G HA2 -0.268 3.695 3.960 0.005 0.000 0.273 145 G HA3 -0.268 3.695 3.960 0.005 0.000 0.273 145 G C 0.651 175.509 174.900 -0.071 0.000 1.036 145 G CA 0.743 45.804 45.100 -0.067 0.000 0.824 145 G HN 0.701 nan 8.290 nan 0.000 0.504 146 T N -4.990 109.485 114.554 -0.131 0.000 2.989 146 T HA 0.409 4.762 4.350 0.005 0.000 0.250 146 T C 0.617 175.188 174.700 -0.215 0.000 0.981 146 T CA 0.778 62.822 62.100 -0.093 0.000 0.980 146 T CB 0.566 69.418 68.868 -0.027 0.000 1.133 146 T HN 0.411 nan 8.240 nan 0.000 0.489 147 Q N 0.781 120.414 119.800 -0.279 0.000 2.372 147 Q HA 0.486 4.830 4.340 0.005 0.000 0.273 147 Q C -1.390 174.444 176.000 -0.277 0.000 1.078 147 Q CA -0.699 54.852 55.803 -0.421 0.000 0.806 147 Q CB 3.291 31.431 28.738 -0.996 0.000 1.332 147 Q HN 0.281 nan 8.270 nan 0.000 0.435 148 R N 2.213 122.576 120.500 -0.227 0.000 2.265 148 R HA 0.506 4.849 4.340 0.005 0.000 0.319 148 R C -1.403 174.902 176.300 0.008 0.000 1.006 148 R CA -0.532 55.523 56.100 -0.074 0.000 0.880 148 R CB 0.593 30.879 30.300 -0.023 0.000 1.077 148 R HN 0.470 nan 8.270 nan 0.000 0.454 149 L N 5.855 127.156 121.223 0.130 0.000 2.457 149 L HA 0.255 4.598 4.340 0.005 0.000 0.266 149 L C -1.473 175.455 176.870 0.098 0.000 0.979 149 L CA -0.683 54.251 54.840 0.157 0.000 0.857 149 L CB 1.057 43.293 42.059 0.295 0.000 1.213 149 L HN 0.623 nan 8.230 nan 0.000 0.418 150 Y N 4.667 124.859 120.300 -0.181 0.000 2.805 150 Y HA 0.352 4.906 4.550 0.006 0.000 0.331 150 Y C 0.106 175.830 175.900 -0.293 0.000 1.241 150 Y CA 1.038 58.804 58.100 -0.558 0.000 1.546 150 Y CB 0.414 38.613 38.460 -0.434 0.000 1.248 150 Y HN 0.805 nan 8.280 nan 0.000 0.559 151 A N 5.687 128.105 122.820 -0.669 0.000 2.456 151 A HA 0.303 4.626 4.320 0.005 0.000 0.288 151 A C -0.022 177.482 177.584 -0.133 0.000 1.042 151 A CA -0.921 51.001 52.037 -0.192 0.000 0.738 151 A CB 0.790 19.810 19.000 0.034 0.000 1.266 151 A HN 0.792 nan 8.150 nan 0.000 0.407 152 N N 1.200 119.869 118.700 -0.052 0.000 2.223 152 N HA -0.145 4.598 4.740 0.005 0.000 0.185 152 N C 1.973 177.559 175.510 0.125 0.000 1.016 152 N CA 1.917 55.007 53.050 0.067 0.000 0.863 152 N CB -0.102 38.486 38.487 0.169 0.000 0.983 152 N HN 0.823 nan 8.380 nan 0.000 0.429 153 S N -1.266 114.524 115.700 0.150 0.000 2.515 153 S HA 0.067 4.540 4.470 0.005 0.000 0.231 153 S C 1.938 176.726 174.600 0.312 0.000 0.987 153 S CA 0.813 59.176 58.200 0.271 0.000 0.936 153 S CB 0.038 63.411 63.200 0.288 0.000 0.766 153 S HN 0.183 nan 8.310 nan 0.000 0.528 154 S N 1.062 116.886 115.700 0.205 0.000 2.431 154 S HA 0.289 4.762 4.470 0.005 0.000 0.210 154 S C 1.576 176.274 174.600 0.164 0.000 1.013 154 S CA 0.306 58.619 58.200 0.187 0.000 0.920 154 S CB -0.560 62.760 63.200 0.201 0.000 0.882 154 S HN 0.532 nan 8.310 nan 0.000 0.567 155 I N 1.479 122.143 120.570 0.156 0.000 2.361 155 I HA -0.038 4.135 4.170 0.005 0.000 0.251 155 I C 2.124 178.325 176.117 0.140 0.000 1.133 155 I CA 1.310 62.686 61.300 0.126 0.000 1.413 155 I CB -0.592 37.467 38.000 0.098 0.000 1.073 155 I HN 0.486 nan 8.210 nan 0.000 0.424 156 G N 0.951 109.804 108.800 0.088 0.000 2.446 156 G HA2 -0.309 3.655 3.960 0.005 0.000 0.217 156 G HA3 -0.309 3.655 3.960 0.005 0.000 0.217 156 G C 1.543 176.414 174.900 -0.048 0.000 1.168 156 G CA 0.974 46.064 45.100 -0.017 0.000 0.771 156 G HN 0.394 nan 8.290 nan 0.000 0.551 157 L N -0.248 121.000 121.223 0.042 0.000 2.056 157 L HA 0.136 4.479 4.340 0.005 0.000 0.207 157 L C 2.439 179.284 176.870 -0.043 0.000 1.078 157 L CA 1.534 56.346 54.840 -0.048 0.000 0.749 157 L CB -0.761 41.233 42.059 -0.108 0.000 0.901 157 L HN 0.234 nan 8.230 nan 0.000 0.433 158 F N 0.461 120.366 119.950 -0.076 0.000 2.091 158 F HA -0.148 4.382 4.527 0.006 0.000 0.299 158 F C 2.180 177.927 175.800 -0.089 0.000 1.103 158 F CA 1.977 59.935 58.000 -0.070 0.000 1.228 158 F CB -1.050 37.917 39.000 -0.054 0.000 0.984 158 F HN 0.127 nan 8.300 nan 0.000 0.477 159 G N -0.385 108.310 108.800 -0.175 0.000 2.446 159 G HA2 -0.237 3.726 3.960 0.005 0.000 0.217 159 G HA3 -0.237 3.726 3.960 0.005 0.000 0.217 159 G C 1.814 176.553 174.900 -0.268 0.000 1.168 159 G CA 0.980 45.937 45.100 -0.238 0.000 0.771 159 G HN 0.673 nan 8.290 nan 0.000 0.551 160 A N 0.330 122.950 122.820 -0.334 0.000 1.933 160 A HA 0.141 4.464 4.320 0.005 0.000 0.218 160 A C 2.416 179.829 177.584 -0.286 0.000 1.175 160 A CA 1.250 53.109 52.037 -0.296 0.000 0.628 160 A CB -0.303 18.498 19.000 -0.332 0.000 0.814 160 A HN 0.365 nan 8.150 nan 0.000 0.444 161 L N -1.203 119.823 121.223 -0.328 0.000 2.209 161 L HA -0.019 4.324 4.340 0.005 0.000 0.207 161 L C 2.967 179.558 176.870 -0.465 0.000 1.094 161 L CA 0.706 55.348 54.840 -0.330 0.000 0.790 161 L CB -0.506 41.423 42.059 -0.218 0.000 0.932 161 L HN 0.395 nan 8.230 nan 0.000 0.447 162 A N 0.408 122.885 122.820 -0.571 0.000 2.024 162 A HA -0.147 4.176 4.320 0.005 0.000 0.220 162 A C 2.093 179.433 177.584 -0.408 0.000 1.164 162 A CA 1.877 53.540 52.037 -0.624 0.000 0.643 162 A CB -0.679 17.806 19.000 -0.857 0.000 0.806 162 A HN 0.350 nan 8.150 nan 0.000 0.451 163 V N -4.160 115.582 119.914 -0.286 0.000 3.647 163 V HA 0.103 4.226 4.120 0.005 0.000 0.279 163 V C 1.606 177.598 176.094 -0.171 0.000 1.314 163 V CA 0.640 62.823 62.300 -0.195 0.000 1.125 163 V CB -0.341 31.410 31.823 -0.121 0.000 0.907 163 V HN 0.213 nan 8.190 nan 0.000 0.434 164 K N 1.741 122.020 120.400 -0.202 0.000 2.009 164 K HA -0.037 4.286 4.320 0.005 0.000 0.210 164 K C 0.164 176.725 176.600 -0.065 0.000 1.049 164 K CA 2.005 58.219 56.287 -0.122 0.000 0.929 164 K CB -1.989 30.464 32.500 -0.078 0.000 0.714 164 K HN 0.461 nan 8.250 nan 0.000 0.440 165 P HA -0.130 nan 4.420 nan 0.000 0.218 165 P C 1.540 178.820 177.300 -0.034 0.000 1.148 165 P CA 1.660 64.757 63.100 -0.004 0.000 0.822 165 P CB -0.112 31.595 31.700 0.011 0.000 0.784 166 S N -1.324 114.334 115.700 -0.070 0.000 2.399 166 S HA -0.034 4.439 4.470 0.005 0.000 0.231 166 S C 1.973 176.538 174.600 -0.060 0.000 1.022 166 S CA 1.515 59.673 58.200 -0.069 0.000 0.983 166 S CB -1.567 61.575 63.200 -0.097 0.000 0.803 166 S HN 0.313 nan 8.310 nan 0.000 0.480 167 G N 0.641 109.405 108.800 -0.060 0.000 2.225 167 G HA2 -0.231 3.732 3.960 0.005 0.000 0.254 167 G HA3 -0.231 3.732 3.960 0.005 0.000 0.254 167 G C 0.041 174.903 174.900 -0.063 0.000 0.988 167 G CA 0.337 45.405 45.100 -0.053 0.000 0.625 167 G HN 0.592 nan 8.290 nan 0.000 0.527 168 L N 2.024 123.201 121.223 -0.077 0.000 2.436 168 L HA 0.534 4.877 4.340 0.005 0.000 0.265 168 L C 1.584 178.403 176.870 -0.084 0.000 1.168 168 L CA -0.066 54.723 54.840 -0.086 0.000 0.815 168 L CB 1.151 43.144 42.059 -0.110 0.000 1.109 168 L HN 0.453 nan 8.230 nan 0.000 0.462 169 S N 0.898 116.554 115.700 -0.074 0.000 2.589 169 S HA 0.017 4.490 4.470 0.005 0.000 0.265 169 S C 0.868 175.436 174.600 -0.053 0.000 1.342 169 S CA -0.347 57.824 58.200 -0.050 0.000 1.005 169 S CB 0.439 63.615 63.200 -0.039 0.000 0.909 169 S HN 0.544 nan 8.310 nan 0.000 0.555 170 F N 1.171 121.031 119.950 -0.151 0.000 2.095 170 F HA -0.088 4.440 4.527 0.003 0.000 0.298 170 F C 2.503 178.196 175.800 -0.178 0.000 1.104 170 F CA 2.264 60.161 58.000 -0.172 0.000 1.232 170 F CB -0.443 38.454 39.000 -0.172 0.000 0.987 170 F HN 0.943 nan 8.300 nan 0.000 0.475 171 E N -0.384 119.773 120.200 -0.071 0.000 2.058 171 E HA -0.331 4.022 4.350 0.005 0.000 0.194 171 E C 2.225 178.683 176.600 -0.237 0.000 0.997 171 E CA 1.429 57.736 56.400 -0.155 0.000 0.801 171 E CB -0.251 29.434 29.700 -0.025 0.000 0.746 171 E HN 0.428 nan 8.360 nan 0.000 0.450 172 Q N 0.488 120.184 119.800 -0.173 0.000 2.050 172 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 172 Q C 1.847 177.707 176.000 -0.235 0.000 0.980 172 Q CA 2.058 57.763 55.803 -0.163 0.000 0.840 172 Q CB -0.518 28.153 28.738 -0.111 0.000 0.898 172 Q HN 0.344 nan 8.270 nan 0.000 0.424 173 A N -0.005 122.642 122.820 -0.289 0.000 1.865 173 A HA -0.225 4.098 4.320 0.005 0.000 0.217 173 A C 2.110 179.421 177.584 -0.455 0.000 1.191 173 A CA 2.040 53.878 52.037 -0.332 0.000 0.623 173 A CB -0.755 18.039 19.000 -0.342 0.000 0.826 173 A HN 0.523 nan 8.150 nan 0.000 0.444 174 M N -0.854 118.336 119.600 -0.683 0.000 2.080 174 M HA -0.188 4.296 4.480 0.005 0.000 0.260 174 M C 2.186 177.927 176.300 -0.932 0.000 1.068 174 M CA 2.435 57.181 55.300 -0.922 0.000 1.109 174 M CB -0.581 31.306 32.600 -1.188 0.000 1.342 174 M HN 0.466 nan 8.290 nan 0.000 0.405 175 Q N -0.754 118.663 119.800 -0.638 0.000 2.030 175 Q HA -0.139 4.204 4.340 0.005 0.000 0.204 175 Q C 1.797 177.673 176.000 -0.207 0.000 0.986 175 Q CA 2.961 58.575 55.803 -0.315 0.000 0.843 175 Q CB -0.719 27.952 28.738 -0.112 0.000 0.904 175 Q HN 0.609 nan 8.270 nan 0.000 0.420 176 T N -0.124 114.311 114.554 -0.199 0.000 2.942 176 T HA 0.044 4.397 4.350 0.005 0.000 0.265 176 T C 1.461 176.088 174.700 -0.123 0.000 1.062 176 T CA 1.147 63.169 62.100 -0.128 0.000 1.139 176 T CB -0.011 68.790 68.868 -0.112 0.000 0.883 176 T HN 0.277 nan 8.240 nan 0.000 0.468 177 R N -0.214 120.181 120.500 -0.175 0.000 2.254 177 R HA 0.294 4.637 4.340 0.005 0.000 0.193 177 R C 1.544 177.785 176.300 -0.099 0.000 0.929 177 R CA 0.242 56.264 56.100 -0.129 0.000 1.038 177 R CB 0.428 30.640 30.300 -0.145 0.000 1.009 177 R HN 0.213 nan 8.270 nan 0.000 0.512 178 V N -0.825 118.988 119.914 -0.167 0.000 3.054 178 V HA 0.038 4.161 4.120 0.005 0.000 0.227 178 V C 1.419 177.563 176.094 0.083 0.000 1.252 178 V CA 0.530 62.801 62.300 -0.048 0.000 1.279 178 V CB -0.296 31.458 31.823 -0.114 0.000 1.118 178 V HN -0.026 nan 8.190 nan 0.000 0.504 179 F N 1.471 121.348 119.950 -0.122 0.000 2.075 179 F HA -0.120 4.412 4.527 0.008 0.000 0.297 179 F C 2.626 178.347 175.800 -0.132 0.000 1.113 179 F CA 1.459 59.352 58.000 -0.178 0.000 1.218 179 F CB -1.228 37.584 39.000 -0.313 0.000 0.984 179 F HN 0.176 nan 8.300 nan 0.000 0.472 180 Q N -0.179 119.665 119.800 0.074 0.000 2.020 180 Q HA -0.160 4.183 4.340 0.005 0.000 0.202 180 Q C -0.312 175.698 176.000 0.016 0.000 0.982 180 Q CA 1.935 57.744 55.803 0.010 0.000 0.838 180 Q CB -1.514 27.214 28.738 -0.017 0.000 0.899 180 Q HN 0.272 nan 8.270 nan 0.000 0.423 181 P HA -0.143 nan 4.420 nan 0.000 0.218 181 P C 0.663 177.993 177.300 0.051 0.000 1.149 181 P CA 1.178 64.296 63.100 0.029 0.000 0.817 181 P CB 0.053 31.770 31.700 0.029 0.000 0.785 182 L N -1.314 119.964 121.223 0.092 0.000 2.591 182 L HA 0.141 4.485 4.340 0.005 0.000 0.228 182 L C 0.447 177.363 176.870 0.077 0.000 1.133 182 L CA 0.174 55.084 54.840 0.117 0.000 0.880 182 L CB -0.604 41.594 42.059 0.232 0.000 1.033 182 L HN -0.042 nan 8.230 nan 0.000 0.450 183 K N 0.703 121.124 120.400 0.035 0.000 3.117 183 K HA -0.164 4.160 4.320 0.005 0.000 0.269 183 K C -0.301 176.276 176.600 -0.037 0.000 1.098 183 K CA 0.405 56.688 56.287 -0.006 0.000 0.785 183 K CB -1.922 30.582 32.500 0.006 0.000 1.242 183 K HN 0.327 nan 8.250 nan 0.000 0.491 184 L N 1.328 122.508 121.223 -0.072 0.000 2.389 184 L HA 0.159 4.502 4.340 0.005 0.000 0.265 184 L C 1.019 177.628 176.870 -0.436 0.000 1.167 184 L CA -0.450 54.261 54.840 -0.215 0.000 1.045 184 L CB 0.108 42.014 42.059 -0.254 0.000 1.351 184 L HN 0.141 nan 8.230 nan 0.000 0.419 185 N N 0.202 118.666 118.700 -0.394 0.000 2.336 185 N HA 0.011 4.754 4.740 0.005 0.000 0.189 185 N C 0.188 175.041 175.510 -1.095 0.000 1.113 185 N CA 0.392 53.069 53.050 -0.622 0.000 0.858 185 N CB 0.326 38.561 38.487 -0.420 0.000 0.970 185 N HN 0.590 nan 8.380 nan 0.000 0.471 186 H N -1.161 117.517 119.070 -0.653 0.000 2.676 186 H HA 0.326 4.886 4.556 0.006 0.000 0.238 186 H C -0.670 174.071 175.328 -0.979 0.000 1.276 186 H CA -0.176 55.502 56.048 -0.617 0.000 0.983 186 H CB 0.432 30.107 29.762 -0.144 0.000 2.000 186 H HN -0.191 nan 8.280 nan 0.000 0.584 187 T N 0.455 114.056 114.554 -1.589 0.000 2.879 187 T HA 0.393 4.746 4.350 0.005 0.000 0.290 187 T C -1.185 172.511 174.700 -1.674 0.000 0.993 187 T CA -0.703 60.519 62.100 -1.464 0.000 0.975 187 T CB 1.174 69.137 68.868 -1.509 0.000 0.981 187 T HN 0.293 nan 8.240 nan 0.000 0.439 188 W N 1.864 122.809 121.300 -0.591 0.000 3.138 188 W HA 0.565 5.228 4.660 0.005 0.000 0.331 188 W C 0.483 176.865 176.519 -0.229 0.000 1.166 188 W CA -0.902 56.245 57.345 -0.331 0.000 1.212 188 W CB 0.874 30.158 29.460 -0.294 0.000 1.399 188 W HN 0.466 nan 8.180 nan 0.000 0.514 189 I N 1.493 122.155 120.570 0.152 0.000 2.400 189 I HA -0.064 4.110 4.170 0.005 0.000 0.248 189 I C 0.383 176.505 176.117 0.009 0.000 1.109 189 I CA 0.905 62.244 61.300 0.065 0.000 1.425 189 I CB -0.067 37.989 38.000 0.092 0.000 1.094 189 I HN 0.325 nan 8.210 nan 0.000 0.425 190 N N 1.180 119.893 118.700 0.021 0.000 2.407 190 N HA 0.256 4.999 4.740 0.005 0.000 0.277 190 N C -0.845 174.566 175.510 -0.166 0.000 0.995 190 N CA -0.271 52.737 53.050 -0.069 0.000 0.903 190 N CB 2.796 41.249 38.487 -0.057 0.000 1.218 190 N HN -0.206 nan 8.380 nan 0.000 0.487 191 V N 4.150 123.883 119.914 -0.300 0.000 2.479 191 V HA 0.126 4.249 4.120 0.005 0.000 0.281 191 V C -1.784 173.997 176.094 -0.522 0.000 1.031 191 V CA -0.940 61.030 62.300 -0.550 0.000 1.038 191 V CB 0.219 31.672 31.823 -0.615 0.000 0.981 191 V HN 0.487 nan 8.190 nan 0.000 0.478 192 P HA 0.225 nan 4.420 nan 0.000 0.271 192 P C -2.061 175.011 177.300 -0.380 0.000 1.218 192 P CA -1.554 61.219 63.100 -0.545 0.000 0.780 192 P CB 0.166 31.427 31.700 -0.731 0.000 0.901 193 P HA -0.278 nan 4.420 nan 0.000 0.218 193 P C 1.225 178.438 177.300 -0.145 0.000 1.152 193 P CA 2.163 65.172 63.100 -0.151 0.000 0.857 193 P CB -0.388 31.248 31.700 -0.106 0.000 0.787 194 A N -0.268 122.446 122.820 -0.175 0.000 2.019 194 A HA -0.182 4.141 4.320 0.005 0.000 0.219 194 A C 1.807 179.316 177.584 -0.125 0.000 1.164 194 A CA 1.490 53.448 52.037 -0.131 0.000 0.644 194 A CB -0.679 18.245 19.000 -0.127 0.000 0.805 194 A HN 0.160 nan 8.150 nan 0.000 0.449 195 E N -0.497 119.572 120.200 -0.218 0.000 2.498 195 E HA 0.033 4.386 4.350 0.005 0.000 0.203 195 E C 1.040 177.570 176.600 -0.117 0.000 1.013 195 E CA -0.114 56.184 56.400 -0.171 0.000 0.927 195 E CB -0.047 29.453 29.700 -0.334 0.000 1.012 195 E HN 0.574 nan 8.360 nan 0.000 0.482 196 E N 1.653 121.792 120.200 -0.102 0.000 2.160 196 E HA -0.193 4.161 4.350 0.005 0.000 0.195 196 E C 1.875 178.496 176.600 0.035 0.000 0.991 196 E CA 0.961 57.351 56.400 -0.017 0.000 0.810 196 E CB -0.025 29.666 29.700 -0.015 0.000 0.742 196 E HN 0.433 nan 8.360 nan 0.000 0.466 197 K N 0.404 120.817 120.400 0.022 0.000 2.160 197 K HA -0.123 4.200 4.320 0.005 0.000 0.206 197 K C 1.356 177.990 176.600 0.057 0.000 1.047 197 K CA 1.426 57.739 56.287 0.044 0.000 0.930 197 K CB -0.092 32.427 32.500 0.031 0.000 0.720 197 K HN -0.043 nan 8.250 nan 0.000 0.450 198 N N -0.387 118.344 118.700 0.052 0.000 2.299 198 N HA -0.053 4.690 4.740 0.005 0.000 0.187 198 N C -0.604 174.960 175.510 0.090 0.000 1.099 198 N CA 0.046 53.131 53.050 0.057 0.000 0.867 198 N CB 0.165 38.680 38.487 0.047 0.000 0.974 198 N HN 0.169 nan 8.380 nan 0.000 0.477 199 Y N 3.095 123.342 120.300 -0.089 0.000 2.584 199 Y HA 0.347 4.900 4.550 0.006 0.000 0.351 199 Y C 0.271 176.105 175.900 -0.110 0.000 1.030 199 Y CA -1.685 56.326 58.100 -0.147 0.000 1.332 199 Y CB -0.599 37.707 38.460 -0.257 0.000 1.148 199 Y HN -0.043 nan 8.280 nan 0.000 0.528 200 A N 6.142 129.069 122.820 0.178 0.000 2.466 200 A HA 0.127 4.450 4.320 0.005 0.000 0.238 200 A C -0.558 177.071 177.584 0.075 0.000 1.074 200 A CA -0.321 51.778 52.037 0.104 0.000 0.774 200 A CB 0.113 19.116 19.000 0.004 0.000 1.015 200 A HN 0.868 nan 8.150 nan 0.000 0.498 201 W N 0.649 121.952 121.300 0.005 0.000 2.261 201 W HA 0.479 5.143 4.660 0.006 0.000 0.323 201 W C 0.929 177.168 176.519 -0.466 0.000 1.243 201 W CA 0.540 57.679 57.345 -0.342 0.000 1.210 201 W CB 1.078 30.186 29.460 -0.587 0.000 1.149 201 W HN 0.933 nan 8.180 nan 0.000 0.562 202 G N 1.473 110.113 108.800 -0.266 0.000 2.476 202 G HA2 0.451 4.414 3.960 0.005 0.000 0.286 202 G HA3 0.451 4.414 3.960 0.005 0.000 0.286 202 G C -2.070 172.481 174.900 -0.580 0.000 1.177 202 G CA -0.454 44.254 45.100 -0.654 0.000 0.870 202 G HN 0.429 nan 8.290 nan 0.000 0.528 203 Y N -0.149 120.074 120.300 -0.128 0.000 2.326 203 Y HA 0.521 5.075 4.550 0.005 0.000 0.329 203 Y C 0.457 176.353 175.900 -0.008 0.000 0.973 203 Y CA -0.794 57.281 58.100 -0.042 0.000 1.162 203 Y CB 2.158 40.595 38.460 -0.038 0.000 1.147 203 Y HN 0.518 nan 8.280 nan 0.000 0.456 204 R N 2.659 123.225 120.500 0.110 0.000 2.502 204 R HA 0.333 4.676 4.340 0.005 0.000 0.300 204 R C -0.650 175.694 176.300 0.073 0.000 0.984 204 R CA -0.443 55.709 56.100 0.087 0.000 0.882 204 R CB 0.741 31.081 30.300 0.067 0.000 1.180 204 R HN 0.886 nan 8.270 nan 0.000 0.444 205 E N 2.852 123.093 120.200 0.067 0.000 2.269 205 E HA -0.282 4.071 4.350 0.005 0.000 0.223 205 E C 0.635 177.263 176.600 0.046 0.000 1.244 205 E CA 0.876 57.304 56.400 0.047 0.000 0.713 205 E CB -1.087 28.633 29.700 0.032 0.000 1.178 205 E HN 1.178 nan 8.360 nan 0.000 0.370 206 G N -0.751 108.092 108.800 0.071 0.000 2.267 206 G HA2 -0.360 3.603 3.960 0.005 0.000 0.257 206 G HA3 -0.360 3.603 3.960 0.005 0.000 0.257 206 G C 0.267 175.240 174.900 0.122 0.000 0.998 206 G CA 0.706 45.849 45.100 0.072 0.000 0.620 206 G HN 0.154 nan 8.290 nan 0.000 0.529 207 K N 1.087 121.537 120.400 0.084 0.000 2.174 207 K HA 0.682 5.005 4.320 0.005 0.000 0.275 207 K C 0.469 177.034 176.600 -0.058 0.000 1.015 207 K CA 0.214 56.508 56.287 0.012 0.000 0.933 207 K CB 1.486 33.971 32.500 -0.024 0.000 1.025 207 K HN 0.680 nan 8.250 nan 0.000 0.463 208 A N 2.546 125.221 122.820 -0.241 0.000 2.404 208 A HA 0.390 4.713 4.320 0.005 0.000 0.273 208 A C 0.140 177.526 177.584 -0.330 0.000 1.144 208 A CA -0.502 51.180 52.037 -0.591 0.000 0.806 208 A CB -0.196 18.273 19.000 -0.885 0.000 1.080 208 A HN 0.507 nan 8.150 nan 0.000 0.509 209 V N 1.126 120.966 119.914 -0.124 0.000 2.925 209 V HA 0.691 4.814 4.120 0.005 0.000 0.311 209 V C -0.662 175.551 176.094 0.199 0.000 1.104 209 V CA -0.819 61.537 62.300 0.092 0.000 0.954 209 V CB 1.272 33.138 31.823 0.072 0.000 1.022 209 V HN 0.933 nan 8.190 nan 0.000 0.427 210 H N 0.820 120.040 119.070 0.250 0.000 2.670 210 H HA 0.673 5.233 4.556 0.006 0.000 0.361 210 H C -0.429 174.993 175.328 0.156 0.000 1.169 210 H CA -0.961 55.156 56.048 0.115 0.000 1.198 210 H CB 2.271 31.947 29.762 -0.143 0.000 1.700 210 H HN 0.797 nan 8.280 nan 0.000 0.542 211 V N 2.886 122.987 119.914 0.312 0.000 2.599 211 V HA 0.008 4.131 4.120 0.005 0.000 0.300 211 V C 0.146 176.358 176.094 0.197 0.000 1.034 211 V CA 0.242 62.682 62.300 0.233 0.000 1.115 211 V CB 0.541 32.506 31.823 0.236 0.000 0.934 211 V HN 0.847 nan 8.190 nan 0.000 0.485 212 S N 7.253 123.055 115.700 0.170 0.000 2.610 212 S HA 0.628 5.102 4.470 0.005 0.000 0.273 212 S C -2.429 172.258 174.600 0.145 0.000 1.274 212 S CA -1.204 57.079 58.200 0.139 0.000 1.023 212 S CB 1.088 64.353 63.200 0.108 0.000 0.962 212 S HN 0.760 nan 8.310 nan 0.000 0.523 213 P HA 0.447 nan 4.420 nan 0.000 0.266 213 P C -0.019 177.338 177.300 0.094 0.000 1.195 213 P CA 0.122 63.270 63.100 0.080 0.000 0.768 213 P CB 0.293 32.022 31.700 0.048 0.000 0.838 214 G N 0.442 109.295 108.800 0.089 0.000 2.698 214 G HA2 0.561 4.524 3.960 0.005 0.000 0.293 214 G HA3 0.561 4.524 3.960 0.005 0.000 0.293 214 G C -1.333 173.582 174.900 0.025 0.000 1.437 214 G CA -0.541 44.616 45.100 0.095 0.000 0.852 214 G HN 0.540 nan 8.290 nan 0.000 0.499 215 A N 0.405 123.232 122.820 0.013 0.000 2.546 215 A HA 0.505 4.828 4.320 0.005 0.000 0.243 215 A C 1.378 178.936 177.584 -0.044 0.000 1.063 215 A CA 0.569 52.596 52.037 -0.017 0.000 0.757 215 A CB -0.514 18.480 19.000 -0.010 0.000 0.991 215 A HN 1.737 nan 8.150 nan 0.000 0.503 216 L N 0.574 121.732 121.223 -0.109 0.000 4.001 216 L HA -0.327 4.016 4.340 0.005 0.000 0.413 216 L C 1.184 177.842 176.870 -0.354 0.000 1.185 216 L CA 0.633 55.356 54.840 -0.195 0.000 0.963 216 L CB -1.884 40.121 42.059 -0.091 0.000 1.976 216 L HN 0.997 nan 8.230 nan 0.000 0.939 217 D N 0.342 120.484 120.400 -0.430 0.000 2.097 217 D HA -0.159 4.484 4.640 0.005 0.000 0.195 217 D C 1.978 177.847 176.300 -0.718 0.000 0.989 217 D CA 1.510 54.964 54.000 -0.910 0.000 0.827 217 D CB -0.135 40.332 40.800 -0.555 0.000 0.966 217 D HN 0.447 nan 8.370 nan 0.000 0.456 218 A N 0.766 123.346 122.820 -0.400 0.000 1.908 218 A HA -0.231 4.092 4.320 0.005 0.000 0.218 218 A C 2.133 179.533 177.584 -0.306 0.000 1.181 218 A CA 2.046 53.942 52.037 -0.235 0.000 0.627 218 A CB -0.718 18.230 19.000 -0.086 0.000 0.818 218 A HN 0.226 nan 8.150 nan 0.000 0.445 219 E N -0.481 119.337 120.200 -0.637 0.000 2.152 219 E HA 0.125 4.478 4.350 0.005 0.000 0.192 219 E C 1.977 178.426 176.600 -0.251 0.000 0.983 219 E CA 1.248 57.204 56.400 -0.741 0.000 0.818 219 E CB -0.224 28.979 29.700 -0.827 0.000 0.758 219 E HN 0.599 nan 8.360 nan 0.000 0.467 220 A N -0.469 122.207 122.820 -0.241 0.000 2.035 220 A HA 0.102 4.425 4.320 0.005 0.000 0.208 220 A C 0.805 178.469 177.584 0.134 0.000 1.206 220 A CA 0.599 52.624 52.037 -0.020 0.000 0.773 220 A CB 0.031 19.078 19.000 0.077 0.000 0.878 220 A HN 0.404 nan 8.150 nan 0.000 0.469 221 Y N -4.337 115.990 120.300 0.045 0.000 2.998 221 Y HA 0.465 5.019 4.550 0.006 0.000 0.264 221 Y C 0.809 176.738 175.900 0.048 0.000 1.092 221 Y CA -0.422 57.719 58.100 0.069 0.000 1.247 221 Y CB -0.394 38.113 38.460 0.078 0.000 1.283 221 Y HN -0.004 nan 8.280 nan 0.000 0.605 222 G N 0.764 109.525 108.800 -0.065 0.000 3.233 222 G HA2 0.384 4.347 3.960 0.005 0.000 0.234 222 G HA3 0.384 4.347 3.960 0.005 0.000 0.234 222 G C -0.307 174.577 174.900 -0.026 0.000 1.137 222 G CA 0.043 45.107 45.100 -0.060 0.000 0.763 222 G HN 0.110 nan 8.290 nan 0.000 0.549 223 V N 0.589 120.494 119.914 -0.015 0.000 2.607 223 V HA 0.430 4.553 4.120 0.005 0.000 0.289 223 V C -0.260 175.753 176.094 -0.136 0.000 1.053 223 V CA -0.433 61.803 62.300 -0.106 0.000 0.996 223 V CB 1.447 33.138 31.823 -0.220 0.000 0.995 223 V HN 0.156 nan 8.190 nan 0.000 0.476 224 K N 2.326 122.604 120.400 -0.203 0.000 2.316 224 K HA 0.803 5.126 4.320 0.005 0.000 0.251 224 K C -0.586 175.884 176.600 -0.216 0.000 0.934 224 K CA -0.229 55.930 56.287 -0.213 0.000 0.802 224 K CB 2.064 34.354 32.500 -0.351 0.000 1.171 224 K HN 0.684 nan 8.250 nan 0.000 0.426 225 S N -0.007 115.630 115.700 -0.106 0.000 2.596 225 S HA 0.580 5.053 4.470 0.005 0.000 0.270 225 S C -1.224 173.424 174.600 0.081 0.000 1.155 225 S CA -0.749 57.386 58.200 -0.109 0.000 0.827 225 S CB 1.063 64.169 63.200 -0.157 0.000 1.130 225 S HN 0.690 nan 8.310 nan 0.000 0.467 226 T N 0.261 114.848 114.554 0.055 0.000 2.927 226 T HA 0.503 4.856 4.350 0.005 0.000 0.281 226 T C 1.305 176.088 174.700 0.140 0.000 0.998 226 T CA -0.527 61.654 62.100 0.135 0.000 1.019 226 T CB 0.741 69.627 68.868 0.029 0.000 1.061 226 T HN 0.433 nan 8.240 nan 0.000 0.518 227 I N 0.784 121.450 120.570 0.160 0.000 2.361 227 I HA -0.071 4.102 4.170 0.005 0.000 0.251 227 I C 2.348 178.560 176.117 0.159 0.000 1.133 227 I CA 1.516 62.913 61.300 0.161 0.000 1.413 227 I CB -0.579 37.534 38.000 0.187 0.000 1.073 227 I HN 0.820 nan 8.210 nan 0.000 0.424 228 E N -0.105 120.074 120.200 -0.034 0.000 2.047 228 E HA -0.218 4.135 4.350 0.005 0.000 0.191 228 E C 1.725 178.386 176.600 0.102 0.000 0.987 228 E CA 1.419 57.791 56.400 -0.047 0.000 0.799 228 E CB -0.185 29.367 29.700 -0.247 0.000 0.752 228 E HN 0.475 nan 8.360 nan 0.000 0.449 229 D N 0.140 120.573 120.400 0.055 0.000 2.144 229 D HA -0.115 4.528 4.640 0.005 0.000 0.199 229 D C 1.850 178.249 176.300 0.164 0.000 0.984 229 D CA 0.913 54.949 54.000 0.059 0.000 0.834 229 D CB 0.012 40.773 40.800 -0.065 0.000 0.955 229 D HN 0.063 nan 8.370 nan 0.000 0.465 230 M N 0.254 119.969 119.600 0.192 0.000 2.175 230 M HA 0.006 4.489 4.480 0.005 0.000 0.264 230 M C 2.252 178.724 176.300 0.287 0.000 1.063 230 M CA 0.665 56.142 55.300 0.294 0.000 1.119 230 M CB -1.105 31.649 32.600 0.256 0.000 1.377 230 M HN -0.028 nan 8.290 nan 0.000 0.415 231 A N 0.951 123.918 122.820 0.245 0.000 1.908 231 A HA -0.200 4.124 4.320 0.005 0.000 0.218 231 A C 2.294 179.948 177.584 0.116 0.000 1.181 231 A CA 1.669 53.813 52.037 0.178 0.000 0.627 231 A CB -0.602 18.539 19.000 0.235 0.000 0.818 231 A HN 0.539 nan 8.150 nan 0.000 0.445 232 R N -1.634 118.959 120.500 0.155 0.000 2.096 232 R HA -0.164 4.179 4.340 0.005 0.000 0.235 232 R C 2.244 178.642 176.300 0.162 0.000 1.127 232 R CA 1.337 57.510 56.100 0.121 0.000 0.968 232 R CB -0.539 29.838 30.300 0.128 0.000 0.861 232 R HN 0.861 nan 8.270 nan 0.000 0.440 233 W N 1.751 123.068 121.300 0.028 0.000 2.358 233 W HA -0.182 4.481 4.660 0.004 0.000 0.303 233 W C 1.588 178.043 176.519 -0.106 0.000 1.208 233 W CA 1.172 58.528 57.345 0.018 0.000 1.274 233 W CB 0.043 29.566 29.460 0.105 0.000 1.138 233 W HN -0.123 nan 8.180 nan 0.000 0.515 234 V N 1.104 120.930 119.914 -0.147 0.000 2.295 234 V HA -0.347 3.776 4.120 0.005 0.000 0.246 234 V C 2.392 178.152 176.094 -0.558 0.000 1.049 234 V CA 2.449 64.462 62.300 -0.479 0.000 1.024 234 V CB -1.200 30.472 31.823 -0.253 0.000 0.648 234 V HN 0.159 nan 8.190 nan 0.000 0.447 235 Q N 0.521 120.143 119.800 -0.295 0.000 2.096 235 Q HA -0.170 4.173 4.340 0.005 0.000 0.204 235 Q C 2.323 178.145 176.000 -0.297 0.000 0.982 235 Q CA 2.361 58.008 55.803 -0.261 0.000 0.850 235 Q CB -0.555 28.099 28.738 -0.139 0.000 0.901 235 Q HN 0.625 nan 8.270 nan 0.000 0.422 236 S N 0.483 116.020 115.700 -0.272 0.000 2.368 236 S HA -0.070 4.403 4.470 0.005 0.000 0.225 236 S C 1.581 175.938 174.600 -0.406 0.000 1.030 236 S CA 1.183 59.232 58.200 -0.251 0.000 0.999 236 S CB -0.316 62.810 63.200 -0.122 0.000 0.844 236 S HN 0.497 nan 8.310 nan 0.000 0.459 237 N N 1.099 119.384 118.700 -0.690 0.000 2.354 237 N HA 0.100 4.843 4.740 0.005 0.000 0.179 237 N C 1.608 176.663 175.510 -0.758 0.000 1.021 237 N CA 0.566 53.117 53.050 -0.831 0.000 0.887 237 N CB -0.166 37.554 38.487 -1.278 0.000 0.974 237 N HN 0.331 nan 8.380 nan 0.000 0.437 238 L N 0.663 121.423 121.223 -0.771 0.000 2.093 238 L HA -0.054 4.289 4.340 0.005 0.000 0.208 238 L C 0.426 177.138 176.870 -0.263 0.000 1.085 238 L CA 1.090 55.654 54.840 -0.460 0.000 0.755 238 L CB 0.105 41.923 42.059 -0.401 0.000 0.904 238 L HN -0.056 nan 8.230 nan 0.000 0.435 239 K N -0.340 119.911 120.400 -0.249 0.000 2.954 239 K HA 0.247 4.570 4.320 0.005 0.000 0.171 239 K C -2.060 174.454 176.600 -0.143 0.000 1.079 239 K CA -1.349 54.839 56.287 -0.164 0.000 0.908 239 K CB 0.830 33.248 32.500 -0.137 0.000 1.142 239 K HN -0.069 nan 8.250 nan 0.000 0.613 240 P HA -0.123 nan 4.420 nan 0.000 0.221 240 P C 1.214 178.472 177.300 -0.069 0.000 1.145 240 P CA 0.795 63.831 63.100 -0.107 0.000 0.795 240 P CB 0.256 31.899 31.700 -0.094 0.000 0.775 241 L N -0.050 121.133 121.223 -0.067 0.000 2.131 241 L HA -0.127 4.216 4.340 0.005 0.000 0.210 241 L C 1.798 178.642 176.870 -0.044 0.000 1.092 241 L CA 1.432 56.242 54.840 -0.049 0.000 0.759 241 L CB -1.087 40.942 42.059 -0.049 0.000 0.903 241 L HN -0.098 nan 8.230 nan 0.000 0.435 242 D N 0.216 120.585 120.400 -0.052 0.000 2.371 242 D HA 0.058 4.701 4.640 0.005 0.000 0.221 242 D C 0.672 176.952 176.300 -0.033 0.000 0.986 242 D CA 0.657 54.631 54.000 -0.044 0.000 0.899 242 D CB -0.084 40.685 40.800 -0.053 0.000 0.902 242 D HN 0.265 nan 8.370 nan 0.000 0.530 243 I N 1.824 122.375 120.570 -0.031 0.000 2.471 243 I HA -0.015 4.158 4.170 0.005 0.000 0.286 243 I C 1.390 177.501 176.117 -0.010 0.000 1.079 243 I CA -0.351 60.940 61.300 -0.015 0.000 1.398 243 I CB 0.856 38.851 38.000 -0.009 0.000 1.403 243 I HN -0.241 nan 8.210 nan 0.000 0.530 244 N N 3.930 122.627 118.700 -0.006 0.000 2.188 244 N HA -0.102 4.641 4.740 0.005 0.000 0.184 244 N C 0.181 175.689 175.510 -0.003 0.000 1.018 244 N CA 0.936 53.982 53.050 -0.006 0.000 0.858 244 N CB -0.123 38.361 38.487 -0.005 0.000 0.989 244 N HN 0.537 nan 8.380 nan 0.000 0.426 245 E N 1.553 121.755 120.200 0.002 0.000 2.104 245 E HA 0.057 4.410 4.350 0.005 0.000 0.278 245 E C 0.885 177.487 176.600 0.004 0.000 1.127 245 E CA -0.149 56.253 56.400 0.002 0.000 0.897 245 E CB 0.698 30.401 29.700 0.006 0.000 1.043 245 E HN -0.062 nan 8.360 nan 0.000 0.410 246 K N 1.449 121.849 120.400 0.001 0.000 2.034 246 K HA -0.184 4.139 4.320 0.005 0.000 0.214 246 K C 2.021 178.625 176.600 0.007 0.000 1.051 246 K CA 2.154 58.441 56.287 0.001 0.000 0.931 246 K CB -1.107 31.393 32.500 -0.001 0.000 0.715 246 K HN 0.672 nan 8.250 nan 0.000 0.446 247 T N -0.274 114.285 114.554 0.007 0.000 2.867 247 T HA -0.108 4.245 4.350 0.005 0.000 0.268 247 T C 1.923 176.638 174.700 0.024 0.000 1.057 247 T CA 0.997 63.105 62.100 0.013 0.000 1.136 247 T CB -0.324 68.548 68.868 0.006 0.000 0.874 247 T HN 0.044 nan 8.240 nan 0.000 0.466 248 L N 1.260 122.498 121.223 0.025 0.000 2.056 248 L HA 0.043 4.386 4.340 0.005 0.000 0.207 248 L C 2.851 179.747 176.870 0.044 0.000 1.078 248 L CA 1.887 56.754 54.840 0.045 0.000 0.749 248 L CB -1.014 41.075 42.059 0.050 0.000 0.901 248 L HN 0.410 nan 8.230 nan 0.000 0.433 249 Q N -0.839 118.975 119.800 0.022 0.000 2.061 249 Q HA -0.317 4.026 4.340 0.005 0.000 0.204 249 Q C 2.304 178.311 176.000 0.012 0.000 0.984 249 Q CA 2.364 58.171 55.803 0.006 0.000 0.846 249 Q CB -0.284 28.451 28.738 -0.005 0.000 0.902 249 Q HN 0.719 nan 8.270 nan 0.000 0.421 250 Q N -0.835 118.978 119.800 0.020 0.000 2.119 250 Q HA -0.109 4.234 4.340 0.005 0.000 0.201 250 Q C 1.939 177.971 176.000 0.053 0.000 0.972 250 Q CA 1.329 57.149 55.803 0.028 0.000 0.847 250 Q CB -0.283 28.471 28.738 0.026 0.000 0.903 250 Q HN 0.547 nan 8.270 nan 0.000 0.433 251 G N 1.122 109.961 108.800 0.065 0.000 2.418 251 G HA2 -0.239 3.724 3.960 0.005 0.000 0.217 251 G HA3 -0.239 3.724 3.960 0.005 0.000 0.217 251 G C 1.397 176.373 174.900 0.126 0.000 1.158 251 G CA 0.813 45.973 45.100 0.100 0.000 0.771 251 G HN 0.353 nan 8.290 nan 0.000 0.545 252 I N 0.193 120.820 120.570 0.096 0.000 2.179 252 I HA -0.228 3.945 4.170 0.005 0.000 0.242 252 I C 3.045 179.204 176.117 0.071 0.000 1.088 252 I CA 1.310 62.658 61.300 0.080 0.000 1.357 252 I CB -0.275 37.714 38.000 -0.017 0.000 1.051 252 I HN 0.235 nan 8.210 nan 0.000 0.409 253 Q N 0.439 120.262 119.800 0.038 0.000 2.084 253 Q HA -0.182 4.162 4.340 0.005 0.000 0.202 253 Q C 2.333 178.372 176.000 0.066 0.000 0.978 253 Q CA 1.406 57.224 55.803 0.025 0.000 0.844 253 Q CB -0.124 28.615 28.738 0.002 0.000 0.898 253 Q HN 0.513 nan 8.270 nan 0.000 0.426 254 L N -0.122 121.165 121.223 0.107 0.000 2.083 254 L HA -0.165 4.179 4.340 0.005 0.000 0.209 254 L C 2.433 179.467 176.870 0.273 0.000 1.083 254 L CA 0.881 55.825 54.840 0.173 0.000 0.752 254 L CB -0.554 41.610 42.059 0.174 0.000 0.899 254 L HN 0.231 nan 8.230 nan 0.000 0.433 255 A N -0.661 122.316 122.820 0.261 0.000 1.969 255 A HA -0.197 4.126 4.320 0.005 0.000 0.218 255 A C 2.061 179.883 177.584 0.396 0.000 1.169 255 A CA 1.264 53.510 52.037 0.347 0.000 0.635 255 A CB -0.290 18.950 19.000 0.400 0.000 0.810 255 A HN 0.501 nan 8.150 nan 0.000 0.445 256 Q N 0.172 120.122 119.800 0.250 0.000 2.320 256 Q HA 0.181 4.524 4.340 0.005 0.000 0.201 256 Q C -0.152 175.881 176.000 0.056 0.000 0.910 256 Q CA -0.305 55.580 55.803 0.137 0.000 0.946 256 Q CB 0.320 29.048 28.738 -0.018 0.000 1.062 256 Q HN 0.494 nan 8.270 nan 0.000 0.503 257 S N 0.895 116.624 115.700 0.049 0.000 2.592 257 S HA 0.273 4.746 4.470 0.005 0.000 0.271 257 S C 0.043 174.465 174.600 -0.296 0.000 1.326 257 S CA -0.341 57.737 58.200 -0.203 0.000 1.024 257 S CB 0.675 63.651 63.200 -0.372 0.000 0.921 257 S HN 0.222 nan 8.310 nan 0.000 0.527 258 R N 1.298 121.564 120.500 -0.390 0.000 2.198 258 R HA 0.278 4.621 4.340 0.005 0.000 0.339 258 R C -0.459 175.627 176.300 -0.356 0.000 1.020 258 R CA -0.142 55.825 56.100 -0.221 0.000 0.864 258 R CB 0.419 30.570 30.300 -0.249 0.000 1.105 258 R HN 0.682 nan 8.270 nan 0.000 0.463 259 Y N 0.562 120.850 120.300 -0.020 0.000 2.524 259 Y HA 0.192 4.745 4.550 0.005 0.000 0.270 259 Y C 0.009 175.556 175.900 -0.590 0.000 1.094 259 Y CA 0.116 58.028 58.100 -0.314 0.000 1.276 259 Y CB 0.624 38.925 38.460 -0.266 0.000 1.130 259 Y HN 0.464 nan 8.280 nan 0.000 0.536 260 W N -0.264 121.203 121.300 0.278 0.000 3.167 260 W HA 0.530 5.193 4.660 0.004 0.000 0.324 260 W C -0.966 175.682 176.519 0.214 0.000 1.230 260 W CA -0.977 56.496 57.345 0.214 0.000 1.184 260 W CB 1.091 30.661 29.460 0.184 0.000 1.414 260 W HN -0.466 nan 8.180 nan 0.000 0.551 261 Q N 1.284 121.307 119.800 0.371 0.000 2.337 261 Q HA 0.754 5.098 4.340 0.005 0.000 0.266 261 Q C -1.109 174.935 176.000 0.073 0.000 1.023 261 Q CA -0.409 55.458 55.803 0.106 0.000 0.829 261 Q CB 2.043 30.787 28.738 0.009 0.000 1.306 261 Q HN 0.490 nan 8.270 nan 0.000 0.449 262 T N 2.284 116.828 114.554 -0.017 0.000 2.949 262 T HA 0.583 4.936 4.350 0.005 0.000 0.300 262 T C 0.216 174.875 174.700 -0.068 0.000 0.988 262 T CA -0.072 62.018 62.100 -0.018 0.000 0.993 262 T CB 1.328 70.205 68.868 0.014 0.000 0.984 262 T HN 1.003 nan 8.240 nan 0.000 0.442 263 G N 3.621 112.379 108.800 -0.070 0.000 2.622 263 G HA2 -0.307 3.656 3.960 0.005 0.000 0.307 263 G HA3 -0.307 3.656 3.960 0.005 0.000 0.307 263 G C 0.391 175.211 174.900 -0.134 0.000 1.226 263 G CA 0.670 45.721 45.100 -0.081 0.000 0.997 263 G HN 0.653 nan 8.290 nan 0.000 0.551 264 D N 0.704 121.029 120.400 -0.126 0.000 2.340 264 D HA 0.172 4.816 4.640 0.005 0.000 0.220 264 D C 1.267 177.426 176.300 -0.235 0.000 1.039 264 D CA 0.350 54.257 54.000 -0.154 0.000 0.866 264 D CB 0.123 40.866 40.800 -0.095 0.000 0.913 264 D HN 0.319 nan 8.370 nan 0.000 0.523 265 M N 0.456 119.924 119.600 -0.219 0.000 2.478 265 M HA 0.275 4.759 4.480 0.005 0.000 0.327 265 M C -1.412 174.724 176.300 -0.274 0.000 1.187 265 M CA -0.495 54.730 55.300 -0.125 0.000 1.022 265 M CB 1.317 33.964 32.600 0.077 0.000 1.629 265 M HN -0.222 nan 8.290 nan 0.000 0.461 266 Y N 1.399 121.812 120.300 0.189 0.000 2.429 266 Y HA 0.411 4.964 4.550 0.005 0.000 0.342 266 Y C -0.256 175.810 175.900 0.275 0.000 1.004 266 Y CA -0.682 57.542 58.100 0.207 0.000 1.075 266 Y CB 1.479 40.026 38.460 0.145 0.000 1.214 266 Y HN 0.562 nan 8.280 nan 0.000 0.455 267 Q N 1.689 121.779 119.800 0.484 0.000 2.303 267 Q HA 0.588 4.931 4.340 0.005 0.000 0.257 267 Q C -0.087 176.212 176.000 0.498 0.000 0.941 267 Q CA -0.264 55.823 55.803 0.472 0.000 0.931 267 Q CB 1.254 30.286 28.738 0.490 0.000 1.215 267 Q HN 0.897 nan 8.270 nan 0.000 0.437 268 G N 2.700 111.766 108.800 0.443 0.000 2.736 268 G HA2 0.514 4.477 3.960 0.005 0.000 0.229 268 G HA3 0.514 4.477 3.960 0.005 0.000 0.229 268 G C -0.967 174.106 174.900 0.289 0.000 1.380 268 G CA -0.866 44.520 45.100 0.477 0.000 1.040 268 G HN 0.599 nan 8.290 nan 0.000 0.568 269 L N 1.043 122.408 121.223 0.238 0.000 2.270 269 L HA 0.477 4.820 4.340 0.005 0.000 0.286 269 L C 1.373 178.300 176.870 0.094 0.000 1.059 269 L CA 0.337 55.190 54.840 0.022 0.000 0.839 269 L CB 0.501 42.543 42.059 -0.028 0.000 1.221 269 L HN 1.033 nan 8.230 nan 0.000 0.431 270 G N 1.980 110.806 108.800 0.043 0.000 4.039 270 G HA2 -0.308 3.655 3.960 0.005 0.000 0.220 270 G HA3 -0.308 3.655 3.960 0.005 0.000 0.220 270 G C 0.037 174.992 174.900 0.092 0.000 1.391 270 G CA -0.114 45.007 45.100 0.034 0.000 0.920 270 G HN 0.525 nan 8.290 nan 0.000 0.599 271 W N 2.308 123.742 121.300 0.222 0.000 2.148 271 W HA 0.560 5.223 4.660 0.004 0.000 0.347 271 W C 0.845 177.517 176.519 0.255 0.000 1.288 271 W CA -0.115 57.360 57.345 0.217 0.000 1.252 271 W CB 0.371 29.931 29.460 0.167 0.000 1.156 271 W HN 0.346 nan 8.180 nan 0.000 0.580 272 E N 1.420 121.974 120.200 0.590 0.000 2.256 272 E HA 0.565 4.918 4.350 0.005 0.000 0.267 272 E C -0.858 176.052 176.600 0.516 0.000 0.892 272 E CA -1.144 55.569 56.400 0.522 0.000 0.775 272 E CB 1.743 31.740 29.700 0.495 0.000 1.207 272 E HN 0.163 nan 8.360 nan 0.000 0.420 273 M N 1.858 121.711 119.600 0.422 0.000 2.572 273 M HA 0.480 4.963 4.480 0.005 0.000 0.299 273 M C -1.529 175.002 176.300 0.386 0.000 1.205 273 M CA -0.416 55.072 55.300 0.314 0.000 0.876 273 M CB 1.684 34.399 32.600 0.191 0.000 1.728 273 M HN 0.296 nan 8.290 nan 0.000 0.458 274 L N 0.493 121.903 121.223 0.312 0.000 2.371 274 L HA 0.552 4.895 4.340 0.005 0.000 0.262 274 L C -0.736 176.316 176.870 0.303 0.000 1.006 274 L CA -0.682 54.349 54.840 0.318 0.000 0.818 274 L CB 1.774 43.921 42.059 0.148 0.000 1.354 274 L HN 0.551 nan 8.230 nan 0.000 0.415 275 D N 1.047 121.625 120.400 0.297 0.000 2.455 275 D HA -0.043 4.600 4.640 0.005 0.000 0.241 275 D C -0.875 175.573 176.300 0.247 0.000 1.138 275 D CA 0.317 54.447 54.000 0.218 0.000 0.877 275 D CB 0.985 41.885 40.800 0.166 0.000 1.187 275 D HN 0.365 nan 8.370 nan 0.000 0.451 276 W N 4.738 126.091 121.300 0.088 0.000 2.469 276 W HA 0.286 4.949 4.660 0.005 0.000 0.320 276 W C -2.353 174.213 176.519 0.079 0.000 1.086 276 W CA -1.924 55.489 57.345 0.113 0.000 1.211 276 W CB 1.250 30.796 29.460 0.144 0.000 1.298 276 W HN 0.225 nan 8.180 nan 0.000 0.525 277 P HA 0.102 nan 4.420 nan 0.000 0.271 277 P C -0.338 176.682 177.300 -0.467 0.000 1.216 277 P CA 0.062 62.415 63.100 -1.245 0.000 0.776 277 P CB 1.434 32.535 31.700 -1.000 0.000 0.881 278 V N -0.451 119.260 119.914 -0.339 0.000 2.837 278 V HA 0.455 4.578 4.120 0.005 0.000 0.310 278 V C 0.361 176.246 176.094 -0.349 0.000 1.059 278 V CA -1.087 61.083 62.300 -0.218 0.000 1.004 278 V CB 1.153 32.838 31.823 -0.230 0.000 1.045 278 V HN 0.523 nan 8.190 nan 0.000 0.465 279 N N 3.923 122.424 118.700 -0.333 0.000 2.411 279 N HA 0.319 5.062 4.740 0.005 0.000 0.259 279 N C -1.357 173.809 175.510 -0.574 0.000 1.103 279 N CA -2.181 50.636 53.050 -0.388 0.000 0.954 279 N CB 1.355 39.686 38.487 -0.260 0.000 1.085 279 N HN 0.503 nan 8.380 nan 0.000 0.485 280 P HA -0.151 nan 4.420 nan 0.000 0.217 280 P C 0.393 177.311 177.300 -0.637 0.000 1.148 280 P CA 1.193 63.585 63.100 -1.179 0.000 0.828 280 P CB 0.471 31.146 31.700 -1.709 0.000 0.783 281 D N -0.324 119.809 120.400 -0.445 0.000 2.219 281 D HA -0.096 4.547 4.640 0.005 0.000 0.205 281 D C 2.172 178.335 176.300 -0.227 0.000 0.970 281 D CA 1.589 55.421 54.000 -0.280 0.000 0.851 281 D CB -0.243 40.433 40.800 -0.207 0.000 0.943 281 D HN 0.299 nan 8.370 nan 0.000 0.488 282 S N 0.652 116.205 115.700 -0.245 0.000 2.414 282 S HA -0.092 4.381 4.470 0.005 0.000 0.227 282 S C 2.311 176.815 174.600 -0.159 0.000 1.022 282 S CA 0.469 58.562 58.200 -0.178 0.000 0.958 282 S CB -0.579 62.524 63.200 -0.163 0.000 0.797 282 S HN 0.451 nan 8.310 nan 0.000 0.493 283 I N -0.538 119.887 120.570 -0.243 0.000 2.333 283 I HA 0.079 4.252 4.170 0.005 0.000 0.246 283 I C 2.343 178.410 176.117 -0.083 0.000 1.106 283 I CA 0.832 62.035 61.300 -0.162 0.000 1.411 283 I CB -0.566 37.210 38.000 -0.374 0.000 1.082 283 I HN 0.161 nan 8.210 nan 0.000 0.420 284 I N 2.021 122.493 120.570 -0.163 0.000 2.110 284 I HA -0.224 3.949 4.170 0.005 0.000 0.236 284 I C 2.394 178.458 176.117 -0.088 0.000 1.068 284 I CA 1.527 62.756 61.300 -0.117 0.000 1.333 284 I CB -0.717 37.198 38.000 -0.143 0.000 1.054 284 I HN 0.262 nan 8.210 nan 0.000 0.402 285 N N 1.249 119.890 118.700 -0.098 0.000 2.120 285 N HA -0.130 4.613 4.740 0.005 0.000 0.188 285 N C 1.886 177.361 175.510 -0.057 0.000 1.024 285 N CA 1.646 54.651 53.050 -0.075 0.000 0.852 285 N CB -0.912 37.527 38.487 -0.080 0.000 1.003 285 N HN 0.445 nan 8.380 nan 0.000 0.424 286 G N 0.267 109.037 108.800 -0.050 0.000 2.470 286 G HA2 -0.219 3.744 3.960 0.005 0.000 0.220 286 G HA3 -0.219 3.744 3.960 0.005 0.000 0.220 286 G C 1.609 176.504 174.900 -0.008 0.000 1.121 286 G CA 1.270 46.358 45.100 -0.021 0.000 0.766 286 G HN 0.521 nan 8.290 nan 0.000 0.553 287 S N -0.369 115.323 115.700 -0.013 0.000 2.496 287 S HA 0.005 4.478 4.470 0.005 0.000 0.224 287 S C 0.852 175.409 174.600 -0.072 0.000 0.996 287 S CA 0.132 58.312 58.200 -0.033 0.000 0.927 287 S CB -0.032 63.139 63.200 -0.047 0.000 0.774 287 S HN 0.284 nan 8.310 nan 0.000 0.524 288 D N 2.049 122.411 120.400 -0.063 0.000 2.455 288 D HA 0.064 4.707 4.640 0.005 0.000 0.241 288 D C 0.430 176.689 176.300 -0.068 0.000 1.138 288 D CA 0.054 54.016 54.000 -0.063 0.000 0.877 288 D CB 0.528 41.299 40.800 -0.049 0.000 1.187 288 D HN 0.095 nan 8.370 nan 0.000 0.451 289 N N 2.923 121.580 118.700 -0.071 0.000 2.430 289 N HA -0.190 4.553 4.740 0.005 0.000 0.186 289 N C 1.537 177.017 175.510 -0.051 0.000 1.032 289 N CA 0.731 53.736 53.050 -0.075 0.000 0.893 289 N CB -0.120 38.327 38.487 -0.066 0.000 0.957 289 N HN 0.633 nan 8.380 nan 0.000 0.442 290 K N 0.209 120.586 120.400 -0.038 0.000 2.280 290 K HA -0.026 4.297 4.320 0.005 0.000 0.202 290 K C 1.566 178.150 176.600 -0.027 0.000 1.047 290 K CA 1.058 57.330 56.287 -0.026 0.000 0.942 290 K CB 0.030 32.517 32.500 -0.022 0.000 0.739 290 K HN 0.175 nan 8.250 nan 0.000 0.457 291 I N 0.493 121.041 120.570 -0.037 0.000 3.194 291 I HA 0.075 4.248 4.170 0.005 0.000 0.271 291 I C 2.472 178.563 176.117 -0.044 0.000 1.150 291 I CA 0.428 61.706 61.300 -0.035 0.000 1.440 291 I CB -0.083 37.896 38.000 -0.035 0.000 1.276 291 I HN 0.183 nan 8.210 nan 0.000 0.457 292 A N 1.283 124.060 122.820 -0.071 0.000 1.940 292 A HA -0.101 4.222 4.320 0.005 0.000 0.219 292 A C 2.106 179.602 177.584 -0.145 0.000 1.176 292 A CA 1.483 53.446 52.037 -0.123 0.000 0.631 292 A CB -0.721 18.165 19.000 -0.190 0.000 0.814 292 A HN 0.423 nan 8.150 nan 0.000 0.446 293 L N -0.863 120.300 121.223 -0.100 0.000 2.592 293 L HA 0.257 4.600 4.340 0.005 0.000 0.227 293 L C 1.119 178.003 176.870 0.023 0.000 1.127 293 L CA -0.120 54.700 54.840 -0.033 0.000 0.884 293 L CB -0.345 41.700 42.059 -0.022 0.000 1.065 293 L HN 0.358 nan 8.230 nan 0.000 0.457 294 A N 0.808 123.632 122.820 0.006 0.000 2.340 294 A HA 0.643 4.966 4.320 0.005 0.000 0.268 294 A C 0.456 178.052 177.584 0.019 0.000 1.100 294 A CA -0.223 51.825 52.037 0.019 0.000 0.803 294 A CB 0.448 19.447 19.000 -0.002 0.000 1.043 294 A HN 0.207 nan 8.150 nan 0.000 0.488 295 A N 2.905 125.742 122.820 0.029 0.000 2.451 295 A HA 0.560 4.883 4.320 0.005 0.000 0.266 295 A C 0.313 177.808 177.584 -0.148 0.000 1.119 295 A CA -0.153 51.852 52.037 -0.054 0.000 0.786 295 A CB -0.005 18.985 19.000 -0.017 0.000 1.061 295 A HN 0.703 nan 8.150 nan 0.000 0.503 296 R N 2.875 123.265 120.500 -0.184 0.000 2.673 296 R HA 0.479 4.822 4.340 0.005 0.000 0.281 296 R C -3.149 173.022 176.300 -0.215 0.000 0.991 296 R CA -2.278 53.724 56.100 -0.164 0.000 0.896 296 R CB 1.838 32.089 30.300 -0.082 0.000 1.201 296 R HN 0.488 nan 8.270 nan 0.000 0.457 297 P HA 0.037 nan 4.420 nan 0.000 0.268 297 P C -0.136 177.110 177.300 -0.090 0.000 1.205 297 P CA -0.124 62.872 63.100 -0.174 0.000 0.771 297 P CB 0.672 32.297 31.700 -0.125 0.000 0.858 298 V N 0.082 119.958 119.914 -0.064 0.000 2.715 298 V HA 0.551 4.674 4.120 0.005 0.000 0.310 298 V C -0.106 176.100 176.094 0.186 0.000 1.054 298 V CA -1.129 61.207 62.300 0.061 0.000 0.928 298 V CB 2.045 33.877 31.823 0.016 0.000 1.007 298 V HN 0.426 nan 8.190 nan 0.000 0.437 299 K N 3.083 123.631 120.400 0.246 0.000 2.240 299 K HA 0.733 5.056 4.320 0.005 0.000 0.271 299 K C 0.151 176.968 176.600 0.362 0.000 1.018 299 K CA -0.295 56.141 56.287 0.248 0.000 0.874 299 K CB 1.401 33.988 32.500 0.145 0.000 1.098 299 K HN 1.174 nan 8.250 nan 0.000 0.458 300 A N 5.367 128.390 122.820 0.339 0.000 2.511 300 A HA 0.202 4.525 4.320 0.005 0.000 0.242 300 A C 0.049 177.601 177.584 -0.053 0.000 1.069 300 A CA -0.103 51.963 52.037 0.048 0.000 0.763 300 A CB -0.142 18.868 19.000 0.015 0.000 1.001 300 A HN 0.799 nan 8.150 nan 0.000 0.498 301 I N 3.064 123.511 120.570 -0.205 0.000 2.306 301 I HA 0.241 4.414 4.170 0.005 0.000 0.288 301 I C 0.129 176.139 176.117 -0.178 0.000 1.036 301 I CA -0.103 61.118 61.300 -0.131 0.000 1.221 301 I CB 0.997 38.932 38.000 -0.107 0.000 1.385 301 I HN 0.674 nan 8.210 nan 0.000 0.472 302 T N 3.620 118.110 114.554 -0.106 0.000 2.977 302 T HA 0.570 4.923 4.350 0.005 0.000 0.346 302 T C -1.648 173.013 174.700 -0.064 0.000 1.140 302 T CA -1.257 60.790 62.100 -0.089 0.000 1.040 302 T CB 0.909 69.746 68.868 -0.052 0.000 1.046 302 T HN 0.368 nan 8.240 nan 0.000 0.494 303 P HA 0.587 nan 4.420 nan 0.000 0.281 303 P C -3.024 174.186 177.300 -0.150 0.000 1.281 303 P CA -2.137 60.904 63.100 -0.099 0.000 0.811 303 P CB -0.102 31.556 31.700 -0.071 0.000 1.154 304 P HA 0.072 nan 4.420 nan 0.000 0.267 304 P C -0.392 176.732 177.300 -0.293 0.000 1.200 304 P CA 0.378 63.268 63.100 -0.349 0.000 0.772 304 P CB -0.049 31.295 31.700 -0.594 0.000 0.855 305 T N 4.719 119.089 114.554 -0.306 0.000 2.749 305 T HA 0.289 4.642 4.350 0.005 0.000 0.295 305 T C -2.196 172.354 174.700 -0.249 0.000 0.936 305 T CA -1.297 60.659 62.100 -0.240 0.000 1.060 305 T CB -0.032 68.691 68.868 -0.242 0.000 0.904 305 T HN 0.259 nan 8.240 nan 0.000 0.500 306 P HA 0.122 nan 4.420 nan 0.000 0.266 306 P C -0.302 176.917 177.300 -0.135 0.000 1.193 306 P CA -0.324 62.690 63.100 -0.144 0.000 0.770 306 P CB 0.282 31.923 31.700 -0.098 0.000 0.836 307 A N 3.056 125.812 122.820 -0.107 0.000 2.581 307 A HA 0.004 4.327 4.320 0.005 0.000 0.257 307 A C 0.227 177.753 177.584 -0.097 0.000 1.022 307 A CA 0.312 52.293 52.037 -0.094 0.000 0.812 307 A CB -0.843 18.118 19.000 -0.065 0.000 0.918 307 A HN 0.373 nan 8.150 nan 0.000 0.516 308 V N 6.219 126.067 119.914 -0.111 0.000 2.406 308 V HA 0.137 4.260 4.120 0.005 0.000 0.272 308 V C 1.534 177.586 176.094 -0.071 0.000 1.043 308 V CA -0.428 61.816 62.300 -0.093 0.000 0.915 308 V CB 1.006 32.761 31.823 -0.114 0.000 0.988 308 V HN 1.032 nan 8.190 nan 0.000 0.466 309 R N 3.648 124.116 120.500 -0.053 0.000 2.115 309 R HA -0.007 4.336 4.340 0.005 0.000 0.230 309 R C 1.312 177.597 176.300 -0.025 0.000 1.111 309 R CA 1.191 57.261 56.100 -0.049 0.000 0.976 309 R CB -0.107 30.167 30.300 -0.043 0.000 0.870 309 R HN 0.723 nan 8.270 nan 0.000 0.445 310 A N 1.928 124.761 122.820 0.021 0.000 3.077 310 A HA 0.231 4.554 4.320 0.005 0.000 0.255 310 A C -0.403 177.273 177.584 0.153 0.000 1.728 310 A CA 0.118 52.226 52.037 0.118 0.000 1.383 310 A CB -0.077 19.005 19.000 0.136 0.000 1.097 310 A HN 0.034 nan 8.150 nan 0.000 0.634 311 S N 0.203 115.953 115.700 0.082 0.000 2.570 311 S HA 0.511 4.984 4.470 0.005 0.000 0.286 311 S C -0.986 173.653 174.600 0.064 0.000 1.099 311 S CA -0.577 57.681 58.200 0.097 0.000 0.913 311 S CB 1.163 64.341 63.200 -0.037 0.000 1.085 311 S HN 0.672 nan 8.310 nan 0.000 0.480 312 W N 4.028 125.317 121.300 -0.018 0.000 2.311 312 W HA 0.530 5.193 4.660 0.005 0.000 0.317 312 W C -1.692 174.646 176.519 -0.303 0.000 1.065 312 W CA -0.478 56.777 57.345 -0.151 0.000 1.364 312 W CB 0.402 29.887 29.460 0.041 0.000 1.233 312 W HN 0.328 nan 8.180 nan 0.000 0.409 313 V N 7.391 126.845 119.914 -0.767 0.000 2.472 313 V HA 0.427 4.551 4.120 0.005 0.000 0.290 313 V C -0.025 175.660 176.094 -0.681 0.000 1.037 313 V CA -0.323 61.502 62.300 -0.792 0.000 0.908 313 V CB 1.296 32.172 31.823 -1.577 0.000 0.985 313 V HN 0.636 nan 8.190 nan 0.000 0.454 314 H N 2.154 121.154 119.070 -0.116 0.000 3.014 314 H HA 0.878 5.437 4.556 0.005 0.000 0.337 314 H C -1.328 174.270 175.328 0.451 0.000 1.320 314 H CA -1.257 54.852 56.048 0.102 0.000 1.128 314 H CB 2.180 32.049 29.762 0.179 0.000 1.862 314 H HN 0.450 nan 8.280 nan 0.000 0.536 315 K N 1.092 121.639 120.400 0.245 0.000 2.561 315 K HA 0.308 4.631 4.320 0.005 0.000 0.254 315 K C -1.502 175.214 176.600 0.194 0.000 0.942 315 K CA -0.341 56.032 56.287 0.143 0.000 0.818 315 K CB 2.745 35.300 32.500 0.093 0.000 1.306 315 K HN 0.754 nan 8.250 nan 0.000 0.435 316 T N 1.493 116.169 114.554 0.203 0.000 2.909 316 T HA 0.802 5.155 4.350 0.005 0.000 0.286 316 T C -0.563 174.231 174.700 0.157 0.000 1.002 316 T CA 0.055 62.305 62.100 0.251 0.000 1.074 316 T CB 0.893 69.816 68.868 0.093 0.000 0.984 316 T HN 0.674 nan 8.240 nan 0.000 0.495 317 G N 0.780 109.676 108.800 0.161 0.000 2.759 317 G HA2 0.694 4.657 3.960 0.005 0.000 0.297 317 G HA3 0.694 4.657 3.960 0.005 0.000 0.297 317 G C -1.717 173.274 174.900 0.151 0.000 1.434 317 G CA -0.301 44.894 45.100 0.158 0.000 0.980 317 G HN 0.923 nan 8.290 nan 0.000 0.531 318 A N 0.664 123.570 122.820 0.144 0.000 2.549 318 A HA 0.981 5.304 4.320 0.005 0.000 0.297 318 A C 0.078 177.752 177.584 0.150 0.000 1.061 318 A CA 0.041 52.170 52.037 0.152 0.000 0.690 318 A CB 1.744 20.798 19.000 0.090 0.000 1.287 318 A HN 1.790 nan 8.150 nan 0.000 0.402 319 T N -1.801 112.882 114.554 0.214 0.000 2.807 319 T HA 0.622 4.976 4.350 0.005 0.000 0.277 319 T C 1.379 176.190 174.700 0.185 0.000 1.006 319 T CA 0.116 62.322 62.100 0.177 0.000 1.006 319 T CB 0.987 70.010 68.868 0.260 0.000 1.274 319 T HN 1.467 nan 8.240 nan 0.000 0.569 320 G N -0.229 108.662 108.800 0.152 0.000 2.469 320 G HA2 0.067 4.030 3.960 0.005 0.000 0.220 320 G HA3 0.067 4.030 3.960 0.005 0.000 0.220 320 G C 1.216 176.214 174.900 0.164 0.000 1.136 320 G CA 0.718 45.896 45.100 0.131 0.000 0.759 320 G HN 1.129 nan 8.290 nan 0.000 0.562 321 G N -1.474 107.477 108.800 0.252 0.000 3.192 321 G HA2 0.460 4.423 3.960 0.005 0.000 0.239 321 G HA3 0.460 4.423 3.960 0.005 0.000 0.239 321 G C -0.302 174.616 174.900 0.030 0.000 1.084 321 G CA -0.443 44.740 45.100 0.138 0.000 0.784 321 G HN 0.208 nan 8.290 nan 0.000 0.540 322 F N -0.368 119.717 119.950 0.226 0.000 2.576 322 F HA 0.693 5.224 4.527 0.006 0.000 0.313 322 F C 0.322 176.260 175.800 0.230 0.000 1.078 322 F CA -1.111 57.060 58.000 0.284 0.000 0.921 322 F CB 2.496 41.687 39.000 0.319 0.000 1.232 322 F HN 0.006 nan 8.300 nan 0.000 0.459 323 G N 0.741 109.803 108.800 0.436 0.000 2.666 323 G HA2 0.580 4.543 3.960 0.005 0.000 0.303 323 G HA3 0.580 4.543 3.960 0.005 0.000 0.303 323 G C -1.506 173.555 174.900 0.268 0.000 1.412 323 G CA -0.727 44.520 45.100 0.245 0.000 0.979 323 G HN 0.737 nan 8.290 nan 0.000 0.507 324 S N 0.706 116.538 115.700 0.219 0.000 2.632 324 S HA 0.850 5.324 4.470 0.005 0.000 0.289 324 S C -1.500 173.277 174.600 0.295 0.000 1.115 324 S CA -1.001 57.345 58.200 0.244 0.000 0.889 324 S CB 2.432 65.774 63.200 0.236 0.000 1.116 324 S HN 1.057 nan 8.310 nan 0.000 0.486 325 Y N 0.055 120.448 120.300 0.154 0.000 2.482 325 Y HA 0.614 5.168 4.550 0.005 0.000 0.334 325 Y C -2.000 174.037 175.900 0.228 0.000 1.091 325 Y CA -0.874 57.332 58.100 0.176 0.000 1.027 325 Y CB 1.559 40.120 38.460 0.169 0.000 1.306 325 Y HN 0.771 nan 8.280 nan 0.000 0.446 326 V N 4.591 124.302 119.914 -0.337 0.000 2.638 326 V HA 0.981 5.104 4.120 0.005 0.000 0.306 326 V C -0.793 175.043 176.094 -0.429 0.000 1.052 326 V CA -0.270 61.929 62.300 -0.167 0.000 0.885 326 V CB 1.456 33.436 31.823 0.261 0.000 0.999 326 V HN 1.003 nan 8.190 nan 0.000 0.424 327 A N 4.594 127.201 122.820 -0.354 0.000 2.549 327 A HA 1.043 5.366 4.320 0.005 0.000 0.297 327 A C -1.308 176.015 177.584 -0.434 0.000 1.061 327 A CA -0.520 51.192 52.037 -0.541 0.000 0.690 327 A CB 1.892 20.470 19.000 -0.704 0.000 1.287 327 A HN 1.497 nan 8.150 nan 0.000 0.402 328 F N -0.895 118.584 119.950 -0.785 0.000 2.693 328 F HA 0.818 5.347 4.527 0.004 0.000 0.309 328 F C -1.548 173.855 175.800 -0.663 0.000 1.129 328 F CA -1.224 56.384 58.000 -0.654 0.000 0.948 328 F CB 1.190 39.882 39.000 -0.513 0.000 1.315 328 F HN 0.306 nan 8.300 nan 0.000 0.447 329 I N 2.564 122.902 120.570 -0.386 0.000 2.495 329 I HA 0.328 4.501 4.170 0.005 0.000 0.277 329 I C -2.150 173.823 176.117 -0.241 0.000 1.045 329 I CA -1.816 59.209 61.300 -0.459 0.000 1.135 329 I CB 1.872 39.410 38.000 -0.770 0.000 1.241 329 I HN 0.381 nan 8.210 nan 0.000 0.469 330 P HA -0.214 nan 4.420 nan 0.000 0.216 330 P C 1.477 178.710 177.300 -0.111 0.000 1.153 330 P CA 1.133 64.187 63.100 -0.076 0.000 0.858 330 P CB 0.384 32.053 31.700 -0.053 0.000 0.789 331 E N 0.249 120.382 120.200 -0.112 0.000 2.171 331 E HA -0.215 4.138 4.350 0.005 0.000 0.197 331 E C 1.447 177.991 176.600 -0.092 0.000 0.997 331 E CA 1.697 58.053 56.400 -0.073 0.000 0.810 331 E CB -0.470 29.224 29.700 -0.011 0.000 0.738 331 E HN 0.155 nan 8.360 nan 0.000 0.467 332 K N -0.434 119.869 120.400 -0.161 0.000 2.354 332 K HA 0.110 4.433 4.320 0.005 0.000 0.194 332 K C -0.370 176.125 176.600 -0.174 0.000 1.038 332 K CA 0.593 56.785 56.287 -0.160 0.000 1.052 332 K CB 0.489 32.858 32.500 -0.218 0.000 0.861 332 K HN 0.075 nan 8.250 nan 0.000 0.535 333 E N 0.486 120.585 120.200 -0.168 0.000 2.416 333 E HA -0.216 4.137 4.350 0.005 0.000 0.249 333 E C -0.966 175.532 176.600 -0.171 0.000 1.124 333 E CA 0.143 56.443 56.400 -0.168 0.000 0.732 333 E CB -1.435 28.164 29.700 -0.169 0.000 1.286 333 E HN 0.059 nan 8.360 nan 0.000 0.394 334 L N -0.110 121.012 121.223 -0.169 0.000 2.386 334 L HA 0.836 5.179 4.340 0.005 0.000 0.271 334 L C 0.183 176.973 176.870 -0.133 0.000 0.993 334 L CA 0.245 55.004 54.840 -0.135 0.000 0.819 334 L CB 2.051 44.012 42.059 -0.163 0.000 1.294 334 L HN 0.115 nan 8.230 nan 0.000 0.414 335 G N 4.005 112.759 108.800 -0.077 0.000 2.623 335 G HA2 0.629 4.592 3.960 0.005 0.000 0.290 335 G HA3 0.629 4.592 3.960 0.005 0.000 0.290 335 G C -2.216 172.674 174.900 -0.018 0.000 1.437 335 G CA -0.447 44.608 45.100 -0.075 0.000 0.798 335 G HN 0.774 nan 8.290 nan 0.000 0.488 336 I N -0.304 120.259 120.570 -0.011 0.000 2.827 336 I HA 0.646 4.820 4.170 0.005 0.000 0.298 336 I C -1.368 174.799 176.117 0.083 0.000 1.235 336 I CA -0.977 60.361 61.300 0.064 0.000 1.021 336 I CB 2.339 40.401 38.000 0.103 0.000 1.259 336 I HN 0.392 nan 8.210 nan 0.000 0.427 337 V N 7.165 127.164 119.914 0.142 0.000 2.588 337 V HA 0.527 4.650 4.120 0.005 0.000 0.304 337 V C -0.478 175.735 176.094 0.198 0.000 1.042 337 V CA -0.441 61.960 62.300 0.167 0.000 0.877 337 V CB 1.791 33.726 31.823 0.187 0.000 0.996 337 V HN 0.638 nan 8.190 nan 0.000 0.425 338 M N 6.163 125.892 119.600 0.215 0.000 2.134 338 M HA 0.614 5.098 4.480 0.005 0.000 0.310 338 M C -1.305 175.087 176.300 0.153 0.000 0.966 338 M CA -0.136 55.294 55.300 0.217 0.000 0.922 338 M CB 1.789 34.569 32.600 0.299 0.000 1.537 338 M HN 0.398 nan 8.290 nan 0.000 0.424 339 L N 2.919 124.133 121.223 -0.015 0.000 2.356 339 L HA 0.984 5.327 4.340 0.005 0.000 0.277 339 L C -0.469 176.238 176.870 -0.272 0.000 0.996 339 L CA -0.726 53.957 54.840 -0.262 0.000 0.822 339 L CB 1.806 43.379 42.059 -0.810 0.000 1.256 339 L HN 0.787 nan 8.230 nan 0.000 0.413 340 A N 1.875 124.805 122.820 0.183 0.000 2.475 340 A HA 0.587 4.910 4.320 0.005 0.000 0.301 340 A C -0.350 177.608 177.584 0.624 0.000 1.059 340 A CA -0.748 51.551 52.037 0.437 0.000 0.710 340 A CB 1.316 20.573 19.000 0.428 0.000 1.288 340 A HN 0.758 nan 8.150 nan 0.000 0.408 341 N N 1.063 120.050 118.700 0.479 0.000 2.466 341 N HA 0.144 4.887 4.740 0.005 0.000 0.251 341 N C -0.425 175.085 175.510 -0.001 0.000 1.164 341 N CA -0.041 52.953 53.050 -0.094 0.000 0.888 341 N CB 0.176 38.574 38.487 -0.148 0.000 1.177 341 N HN 0.585 nan 8.380 nan 0.000 0.498 342 K N 0.098 120.600 120.400 0.169 0.000 2.501 342 K HA 0.236 4.559 4.320 0.005 0.000 0.252 342 K C -1.398 175.391 176.600 0.315 0.000 0.934 342 K CA -0.708 55.702 56.287 0.205 0.000 0.797 342 K CB 1.218 33.832 32.500 0.190 0.000 1.270 342 K HN -0.101 nan 8.250 nan 0.000 0.431 343 N N 4.034 122.873 118.700 0.231 0.000 2.400 343 N HA 0.063 4.806 4.740 0.005 0.000 0.267 343 N C -1.497 174.138 175.510 0.208 0.000 1.208 343 N CA 0.146 53.309 53.050 0.188 0.000 0.951 343 N CB -0.168 38.399 38.487 0.134 0.000 1.227 343 N HN 0.448 nan 8.380 nan 0.000 0.488 344 Y N 1.517 121.863 120.300 0.077 0.000 2.509 344 Y HA 0.746 5.299 4.550 0.005 0.000 0.341 344 Y C -2.626 173.296 175.900 0.037 0.000 1.038 344 Y CA -3.119 55.010 58.100 0.049 0.000 1.089 344 Y CB 0.445 38.930 38.460 0.041 0.000 1.241 344 Y HN 0.286 nan 8.280 nan 0.000 0.468 345 P HA 0.026 nan 4.420 nan 0.000 0.265 345 P C 0.030 177.220 177.300 -0.182 0.000 1.193 345 P CA 0.230 63.290 63.100 -0.066 0.000 0.765 345 P CB 0.767 32.474 31.700 0.012 0.000 0.823 346 N N 4.454 123.047 118.700 -0.178 0.000 2.060 346 N HA -0.167 4.576 4.740 0.005 0.000 0.195 346 N C -0.867 174.540 175.510 -0.173 0.000 1.028 346 N CA 2.023 54.953 53.050 -0.200 0.000 0.861 346 N CB -2.058 36.340 38.487 -0.149 0.000 1.029 346 N HN 0.464 nan 8.380 nan 0.000 0.428 347 P HA -0.051 nan 4.420 nan 0.000 0.218 347 P C 1.078 178.355 177.300 -0.038 0.000 1.148 347 P CA 1.535 64.591 63.100 -0.074 0.000 0.822 347 P CB -0.089 31.582 31.700 -0.047 0.000 0.784 348 A N -0.175 122.649 122.820 0.007 0.000 1.933 348 A HA -0.216 4.107 4.320 0.005 0.000 0.218 348 A C 2.289 179.948 177.584 0.125 0.000 1.175 348 A CA 1.418 53.516 52.037 0.101 0.000 0.628 348 A CB -0.993 18.144 19.000 0.228 0.000 0.814 348 A HN 0.055 nan 8.150 nan 0.000 0.444 349 R N -0.711 119.800 120.500 0.017 0.000 2.070 349 R HA -0.094 4.249 4.340 0.005 0.000 0.233 349 R C 2.082 178.314 176.300 -0.112 0.000 1.137 349 R CA 1.650 57.738 56.100 -0.020 0.000 0.945 349 R CB -0.586 29.570 30.300 -0.239 0.000 0.845 349 R HN 0.406 nan 8.270 nan 0.000 0.430 350 V N 1.308 121.049 119.914 -0.287 0.000 2.427 350 V HA -0.227 3.897 4.120 0.005 0.000 0.248 350 V C 1.984 178.145 176.094 0.111 0.000 1.051 350 V CA 1.776 63.948 62.300 -0.213 0.000 1.048 350 V CB -0.507 31.201 31.823 -0.192 0.000 0.666 350 V HN 0.303 nan 8.190 nan 0.000 0.456 351 D N 0.518 120.966 120.400 0.079 0.000 2.104 351 D HA -0.173 4.470 4.640 0.005 0.000 0.194 351 D C 2.214 178.653 176.300 0.232 0.000 0.994 351 D CA 1.838 55.930 54.000 0.153 0.000 0.830 351 D CB -0.076 40.776 40.800 0.087 0.000 0.959 351 D HN 0.380 nan 8.370 nan 0.000 0.452 352 A N 0.802 123.729 122.820 0.178 0.000 1.877 352 A HA -0.055 4.268 4.320 0.005 0.000 0.216 352 A C 2.401 180.120 177.584 0.224 0.000 1.186 352 A CA 2.640 54.776 52.037 0.165 0.000 0.620 352 A CB -0.934 18.141 19.000 0.126 0.000 0.822 352 A HN 0.304 nan 8.150 nan 0.000 0.443 353 A N -1.013 122.004 122.820 0.329 0.000 1.902 353 A HA -0.198 4.125 4.320 0.005 0.000 0.217 353 A C 2.126 180.014 177.584 0.506 0.000 1.181 353 A CA 1.467 53.776 52.037 0.454 0.000 0.623 353 A CB -1.014 18.434 19.000 0.747 0.000 0.818 353 A HN 0.906 nan 8.150 nan 0.000 0.443 354 W N 0.464 121.987 121.300 0.372 0.000 2.335 354 W HA -0.252 4.411 4.660 0.005 0.000 0.311 354 W C 1.821 178.471 176.519 0.220 0.000 1.213 354 W CA 2.292 59.811 57.345 0.291 0.000 1.274 354 W CB -0.342 29.164 29.460 0.077 0.000 1.148 354 W HN 0.421 nan 8.180 nan 0.000 0.498 355 Q N 0.674 120.488 119.800 0.023 0.000 2.230 355 Q HA -0.076 4.267 4.340 0.005 0.000 0.202 355 Q C 2.100 178.024 176.000 -0.127 0.000 0.963 355 Q CA 1.764 57.487 55.803 -0.132 0.000 0.866 355 Q CB -0.555 28.225 28.738 0.071 0.000 0.931 355 Q HN 0.456 nan 8.270 nan 0.000 0.452 356 I N -0.869 119.682 120.570 -0.031 0.000 2.162 356 I HA -0.243 3.930 4.170 0.005 0.000 0.238 356 I C 1.827 177.916 176.117 -0.047 0.000 1.076 356 I CA 0.850 62.132 61.300 -0.031 0.000 1.353 356 I CB -0.219 37.788 38.000 0.012 0.000 1.063 356 I HN 0.169 nan 8.210 nan 0.000 0.408 357 L N 0.407 121.632 121.223 0.004 0.000 2.056 357 L HA -0.212 4.131 4.340 0.005 0.000 0.207 357 L C 2.349 179.174 176.870 -0.076 0.000 1.078 357 L CA 1.391 56.238 54.840 0.012 0.000 0.749 357 L CB -0.890 41.239 42.059 0.117 0.000 0.901 357 L HN 0.354 nan 8.230 nan 0.000 0.433 358 N N 0.773 119.273 118.700 -0.333 0.000 2.094 358 N HA -0.198 4.545 4.740 0.005 0.000 0.191 358 N C 1.731 177.122 175.510 -0.199 0.000 1.023 358 N CA 1.745 54.511 53.050 -0.472 0.000 0.857 358 N CB -0.051 37.719 38.487 -1.195 0.000 1.013 358 N HN 0.290 nan 8.380 nan 0.000 0.426 359 A N -0.305 122.412 122.820 -0.171 0.000 2.067 359 A HA 0.046 4.369 4.320 0.005 0.000 0.219 359 A C 2.055 179.618 177.584 -0.034 0.000 1.158 359 A CA 0.791 52.776 52.037 -0.087 0.000 0.661 359 A CB -0.347 18.602 19.000 -0.086 0.000 0.801 359 A HN 0.375 nan 8.150 nan 0.000 0.452 360 L N -0.697 120.521 121.223 -0.007 0.000 2.616 360 L HA 0.089 4.432 4.340 0.005 0.000 0.229 360 L C 1.064 178.033 176.870 0.165 0.000 1.110 360 L CA -0.187 54.698 54.840 0.076 0.000 0.884 360 L CB -0.074 42.041 42.059 0.094 0.000 1.115 360 L HN 0.589 nan 8.230 nan 0.000 0.481 361 Q N 0.000 119.865 119.800 0.108 0.000 2.315 361 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 361 Q CA 0.000 55.884 55.803 0.135 0.000 1.022 361 Q CB 0.000 28.858 28.738 0.199 0.000 1.108 361 Q HN 0.000 nan 8.270 nan 0.000 0.481