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 2hvg_1_B DATA FIRST_RESID 2 DATA SEQUENCE HLKNISPIDG RYKKACGELS AFFSEHALIK HRIIVEVRWL LFLNEEELFF DATA SEQUENCE EKVTDHSVEV LNQIATNITD SDIARVKAIE XXXNHDVKAV EYFVKEKLKN DATA SEQUENCE SKREDLLKIK EYVHYLCTSE DINNVAYATC LKACLNDVVI PCLEKIXLKL DATA SEQUENCE KDLAVEYSHV PLLSRTHGQP ASSTTFGKEX ANFYARIHHH VGVIRRVKVC DATA SEQUENCE AKFNGAVGNF NAHKVASKDT DWVNTIGLFL KKHFNLTYSI YCTQIQDHDY DATA SEQUENCE ICELCDGLAR ANGTLIDLCV DIWLYISNNL LKLKXXXXXX XXSTXPHKVN DATA SEQUENCE PIDFENAEGN LHIANAFFKL FSSKLPTSRL QRDLSDSTVL RNIGSSLAYC DATA SEQUENCE LIAYKSVLKG LNKIDIDRRN LEEELNQNWS TLAEPIQIVX KRHNYVDAYE DATA SEQUENCE ELKQFTRGKV IDQKIXQEFI KTKCAFLPQD VVDQLLELTP ATYTGYADYL DATA SEQUENCE AKNVERLS 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 2 H HA 0.000 nan 4.556 nan 0.000 0.296 2 H C 0.000 175.315 175.328 -0.022 0.000 0.993 2 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 2 H CB 0.000 29.752 29.762 -0.016 0.000 1.292 3 L N 1.698 122.673 121.223 -0.413 0.000 2.376 3 L HA 0.046 4.395 4.340 0.016 0.000 0.219 3 L C 1.957 178.715 176.870 -0.186 0.000 1.133 3 L CA 0.929 55.545 54.840 -0.373 0.000 0.816 3 L CB -0.164 41.755 42.059 -0.234 0.000 0.933 3 L HN 0.125 nan 8.230 nan 0.000 0.449 4 K N -0.388 119.946 120.400 -0.110 0.000 2.444 4 K HA 0.066 4.395 4.320 0.016 0.000 0.193 4 K C 0.104 176.678 176.600 -0.044 0.000 1.024 4 K CA -0.264 55.986 56.287 -0.060 0.000 1.077 4 K CB 0.123 32.605 32.500 -0.030 0.000 0.833 4 K HN 0.233 nan 8.250 nan 0.000 0.517 5 N N 1.258 119.928 118.700 -0.050 0.000 2.492 5 N HA -0.001 4.748 4.740 0.016 0.000 0.262 5 N C 0.990 176.484 175.510 -0.026 0.000 1.202 5 N CA 0.313 53.352 53.050 -0.018 0.000 0.926 5 N CB 0.739 39.232 38.487 0.010 0.000 1.078 5 N HN 0.006 nan 8.380 nan 0.000 0.454 6 I N -0.270 120.298 120.570 -0.003 0.000 2.400 6 I HA -0.086 4.094 4.170 0.016 0.000 0.248 6 I C 1.224 177.350 176.117 0.015 0.000 1.109 6 I CA 0.635 61.937 61.300 0.002 0.000 1.425 6 I CB -0.050 37.959 38.000 0.014 0.000 1.094 6 I HN 0.346 nan 8.210 nan 0.000 0.425 7 S N 1.934 117.652 115.700 0.030 0.000 2.528 7 S HA 0.154 4.634 4.470 0.016 0.000 0.277 7 S C -1.357 173.251 174.600 0.014 0.000 1.297 7 S CA -1.480 56.752 58.200 0.053 0.000 1.052 7 S CB 0.745 63.983 63.200 0.063 0.000 0.917 7 S HN -0.004 nan 8.310 nan 0.000 0.492 8 P HA -0.069 nan 4.420 nan 0.000 0.226 8 P C 1.513 178.794 177.300 -0.031 0.000 1.153 8 P CA 0.443 63.488 63.100 -0.092 0.000 0.777 8 P CB -0.038 31.608 31.700 -0.089 0.000 0.794 9 I N 1.444 122.004 120.570 -0.017 0.000 2.118 9 I HA -0.207 3.972 4.170 0.016 0.000 0.241 9 I C 1.523 177.633 176.117 -0.012 0.000 1.070 9 I CA 1.752 63.003 61.300 -0.081 0.000 1.327 9 I CB -1.470 36.412 38.000 -0.198 0.000 1.034 9 I HN 0.038 nan 8.210 nan 0.000 0.405 10 D N -0.245 120.158 120.400 0.005 0.000 2.349 10 D HA 0.118 4.768 4.640 0.016 0.000 0.214 10 D C 1.629 177.991 176.300 0.102 0.000 1.063 10 D CA 0.525 54.550 54.000 0.042 0.000 0.847 10 D CB 0.652 41.476 40.800 0.040 0.000 0.933 10 D HN 0.336 nan 8.370 nan 0.000 0.513 11 G N 1.667 110.489 108.800 0.037 0.000 2.992 11 G HA2 -0.058 3.912 3.960 0.016 0.000 0.195 11 G HA3 -0.058 3.912 3.960 0.016 0.000 0.195 11 G C 1.348 176.244 174.900 -0.006 0.000 2.032 11 G CA 0.040 45.135 45.100 -0.008 0.000 0.831 11 G HN 0.155 nan 8.290 nan 0.000 0.647 12 R N -0.963 119.417 120.500 -0.200 0.000 2.189 12 R HA 0.049 4.399 4.340 0.016 0.000 0.223 12 R C 1.362 177.560 176.300 -0.170 0.000 1.092 12 R CA 1.436 57.388 56.100 -0.246 0.000 0.989 12 R CB -0.469 29.586 30.300 -0.409 0.000 0.876 12 R HN 0.423 nan 8.270 nan 0.000 0.457 13 Y N 0.424 120.736 120.300 0.020 0.000 2.524 13 Y HA 0.293 4.852 4.550 0.016 0.000 0.266 13 Y C 1.574 177.462 175.900 -0.020 0.000 1.180 13 Y CA -0.764 57.329 58.100 -0.011 0.000 1.244 13 Y CB 0.157 38.585 38.460 -0.054 0.000 1.125 13 Y HN -0.003 nan 8.280 nan 0.000 0.524 14 K N 1.964 122.431 120.400 0.111 0.000 2.074 14 K HA -0.221 4.108 4.320 0.016 0.000 0.209 14 K C 2.174 178.787 176.600 0.022 0.000 1.048 14 K CA 2.191 58.506 56.287 0.046 0.000 0.926 14 K CB -0.098 32.406 32.500 0.008 0.000 0.713 14 K HN 0.192 nan 8.250 nan 0.000 0.444 15 K N -0.976 119.443 120.400 0.032 0.000 2.097 15 K HA 0.139 4.469 4.320 0.016 0.000 0.205 15 K C 2.299 178.917 176.600 0.030 0.000 1.050 15 K CA 1.019 57.317 56.287 0.019 0.000 0.938 15 K CB -1.358 31.155 32.500 0.022 0.000 0.718 15 K HN 0.321 nan 8.250 nan 0.000 0.442 16 A N 0.760 123.611 122.820 0.052 0.000 2.014 16 A HA 0.013 4.343 4.320 0.016 0.000 0.218 16 A C 2.399 179.987 177.584 0.007 0.000 1.163 16 A CA 1.275 53.329 52.037 0.029 0.000 0.652 16 A CB -0.924 18.090 19.000 0.024 0.000 0.808 16 A HN 1.024 nan 8.150 nan 0.000 0.449 17 C N -3.833 115.473 119.300 0.010 0.000 3.642 17 C HA 0.559 5.029 4.460 0.016 0.000 0.305 17 C C 2.180 177.181 174.990 0.019 0.000 1.492 17 C CA -0.116 58.899 59.018 -0.005 0.000 1.809 17 C CB -0.597 27.111 27.740 -0.054 0.000 2.639 17 C HN 0.453 nan 8.230 nan 0.000 0.672 18 G N 2.557 111.367 108.800 0.016 0.000 2.469 18 G HA2 -0.246 3.724 3.960 0.016 0.000 0.220 18 G HA3 -0.246 3.724 3.960 0.016 0.000 0.220 18 G C 1.642 176.556 174.900 0.024 0.000 1.136 18 G CA 1.368 46.472 45.100 0.007 0.000 0.759 18 G HN 0.824 nan 8.290 nan 0.000 0.562 19 E N 0.848 121.079 120.200 0.051 0.000 2.463 19 E HA -0.075 4.285 4.350 0.016 0.000 0.201 19 E C 2.121 178.833 176.600 0.187 0.000 1.045 19 E CA 0.461 56.915 56.400 0.089 0.000 0.872 19 E CB -0.391 29.379 29.700 0.116 0.000 0.797 19 E HN 0.506 nan 8.360 nan 0.000 0.538 20 L N 1.683 123.021 121.223 0.193 0.000 2.395 20 L HA -0.060 4.290 4.340 0.016 0.000 0.218 20 L C 2.549 179.567 176.870 0.247 0.000 1.130 20 L CA 0.973 56.009 54.840 0.328 0.000 0.826 20 L CB -0.337 41.872 42.059 0.250 0.000 0.941 20 L HN 0.152 nan 8.230 nan 0.000 0.451 21 S N 0.134 115.888 115.700 0.089 0.000 2.474 21 S HA -0.106 4.374 4.470 0.016 0.000 0.235 21 S C 2.128 176.682 174.600 -0.076 0.000 0.997 21 S CA 0.704 58.916 58.200 0.020 0.000 0.949 21 S CB -0.282 62.901 63.200 -0.027 0.000 0.766 21 S HN 0.353 nan 8.310 nan 0.000 0.517 22 A N 0.802 123.498 122.820 -0.206 0.000 2.019 22 A HA 0.152 4.481 4.320 0.016 0.000 0.219 22 A C 1.651 178.873 177.584 -0.604 0.000 1.164 22 A CA 1.165 52.933 52.037 -0.449 0.000 0.644 22 A CB -0.700 17.878 19.000 -0.705 0.000 0.805 22 A HN 0.599 nan 8.150 nan 0.000 0.449 23 F N -2.943 116.899 119.950 -0.179 0.000 2.559 23 F HA 0.376 4.913 4.527 0.016 0.000 0.286 23 F C -0.104 175.168 175.800 -0.880 0.000 1.108 23 F CA -0.116 57.540 58.000 -0.573 0.000 1.436 23 F CB 0.341 38.966 39.000 -0.626 0.000 1.130 23 F HN 0.027 nan 8.300 nan 0.000 0.584 24 F N 0.884 120.894 119.950 0.099 0.000 2.716 24 F HA 0.529 5.066 4.527 0.017 0.000 0.354 24 F C -0.125 175.684 175.800 0.015 0.000 1.168 24 F CA -1.097 56.919 58.000 0.027 0.000 1.045 24 F CB 1.362 40.389 39.000 0.045 0.000 1.311 24 F HN -0.112 nan 8.300 nan 0.000 0.477 25 S N 0.343 116.129 115.700 0.144 0.000 2.686 25 S HA 0.244 4.723 4.470 0.016 0.000 0.273 25 S C 0.167 174.816 174.600 0.081 0.000 1.060 25 S CA -0.861 57.403 58.200 0.107 0.000 0.845 25 S CB 1.425 64.675 63.200 0.083 0.000 1.086 25 S HN 0.328 nan 8.310 nan 0.000 0.461 26 E N 0.880 121.127 120.200 0.079 0.000 2.118 26 E HA -0.165 4.195 4.350 0.016 0.000 0.195 26 E C 1.622 178.254 176.600 0.053 0.000 0.992 26 E CA 2.420 58.855 56.400 0.057 0.000 0.804 26 E CB -0.497 29.235 29.700 0.054 0.000 0.741 26 E HN 0.801 nan 8.360 nan 0.000 0.458 27 H N -0.790 118.267 119.070 -0.020 0.000 2.293 27 H HA -0.054 4.512 4.556 0.017 0.000 0.300 27 H C 1.829 177.136 175.328 -0.036 0.000 1.082 27 H CA 2.166 58.191 56.048 -0.038 0.000 1.308 27 H CB -0.255 29.483 29.762 -0.040 0.000 1.375 27 H HN 0.226 nan 8.280 nan 0.000 0.495 28 A N 0.373 123.291 122.820 0.163 0.000 1.972 28 A HA -0.121 4.209 4.320 0.016 0.000 0.219 28 A C 2.326 179.962 177.584 0.086 0.000 1.169 28 A CA 1.567 53.670 52.037 0.112 0.000 0.635 28 A CB -0.726 18.261 19.000 -0.021 0.000 0.810 28 A HN 0.483 nan 8.150 nan 0.000 0.446 29 L N -0.199 121.017 121.223 -0.012 0.000 2.044 29 L HA 0.024 4.374 4.340 0.016 0.000 0.205 29 L C 2.244 179.101 176.870 -0.021 0.000 1.075 29 L CA 1.492 56.296 54.840 -0.059 0.000 0.747 29 L CB -0.484 41.530 42.059 -0.075 0.000 0.903 29 L HN 0.417 nan 8.230 nan 0.000 0.435 30 I N -0.243 120.293 120.570 -0.056 0.000 2.208 30 I HA -0.365 3.815 4.170 0.016 0.000 0.245 30 I C 2.570 178.612 176.117 -0.125 0.000 1.097 30 I CA 1.735 62.973 61.300 -0.104 0.000 1.363 30 I CB -0.425 37.472 38.000 -0.172 0.000 1.051 30 I HN 0.345 nan 8.210 nan 0.000 0.413 31 K N 0.505 120.813 120.400 -0.154 0.000 2.026 31 K HA -0.240 4.090 4.320 0.016 0.000 0.208 31 K C 2.079 178.574 176.600 -0.174 0.000 1.048 31 K CA 1.878 58.045 56.287 -0.199 0.000 0.929 31 K CB -0.148 32.213 32.500 -0.231 0.000 0.713 31 K HN 0.363 nan 8.250 nan 0.000 0.439 32 H N -0.280 118.755 119.070 -0.059 0.000 2.462 32 H HA 0.082 4.648 4.556 0.017 0.000 0.292 32 H C 2.050 177.405 175.328 0.045 0.000 1.049 32 H CA 1.181 57.225 56.048 -0.005 0.000 1.334 32 H CB 0.209 29.943 29.762 -0.048 0.000 1.404 32 H HN 0.183 nan 8.280 nan 0.000 0.544 33 R N 0.034 120.602 120.500 0.114 0.000 2.081 33 R HA -0.075 4.275 4.340 0.016 0.000 0.235 33 R C 2.035 178.422 176.300 0.145 0.000 1.131 33 R CA 1.453 57.626 56.100 0.121 0.000 0.960 33 R CB -0.255 30.090 30.300 0.076 0.000 0.856 33 R HN 0.285 nan 8.270 nan 0.000 0.436 34 I N 0.705 121.331 120.570 0.093 0.000 2.163 34 I HA -0.323 3.856 4.170 0.016 0.000 0.243 34 I C 2.248 178.471 176.117 0.177 0.000 1.085 34 I CA 1.498 62.882 61.300 0.141 0.000 1.347 34 I CB -0.308 37.747 38.000 0.090 0.000 1.044 34 I HN 0.136 nan 8.210 nan 0.000 0.408 35 I N -0.003 120.646 120.570 0.131 0.000 2.163 35 I HA -0.287 3.893 4.170 0.016 0.000 0.243 35 I C 2.528 178.839 176.117 0.324 0.000 1.085 35 I CA 1.327 62.733 61.300 0.175 0.000 1.347 35 I CB -0.433 37.632 38.000 0.108 0.000 1.044 35 I HN 0.049 nan 8.210 nan 0.000 0.408 36 V N 0.635 120.769 119.914 0.366 0.000 2.287 36 V HA -0.255 3.874 4.120 0.016 0.000 0.248 36 V C 2.504 178.914 176.094 0.525 0.000 1.053 36 V CA 1.833 64.430 62.300 0.495 0.000 1.027 36 V CB -0.707 31.312 31.823 0.327 0.000 0.646 36 V HN 0.415 nan 8.190 nan 0.000 0.447 37 E N 0.080 120.532 120.200 0.420 0.000 2.077 37 E HA -0.170 4.190 4.350 0.016 0.000 0.193 37 E C 2.357 179.200 176.600 0.405 0.000 0.989 37 E CA 1.409 58.075 56.400 0.444 0.000 0.800 37 E CB -0.500 29.414 29.700 0.357 0.000 0.746 37 E HN 0.492 nan 8.360 nan 0.000 0.452 38 V N 1.684 121.784 119.914 0.310 0.000 2.287 38 V HA -0.271 3.858 4.120 0.016 0.000 0.248 38 V C 2.451 178.685 176.094 0.234 0.000 1.053 38 V CA 1.935 64.376 62.300 0.235 0.000 1.027 38 V CB -0.476 31.454 31.823 0.178 0.000 0.646 38 V HN 0.209 nan 8.190 nan 0.000 0.447 39 R N -1.215 119.447 120.500 0.270 0.000 2.092 39 R HA -0.198 4.152 4.340 0.016 0.000 0.231 39 R C 2.249 178.707 176.300 0.262 0.000 1.119 39 R CA 1.801 58.011 56.100 0.182 0.000 0.970 39 R CB -0.451 29.901 30.300 0.087 0.000 0.864 39 R HN 0.737 nan 8.270 nan 0.000 0.440 40 W N 1.433 122.870 121.300 0.229 0.000 2.335 40 W HA -0.248 4.422 4.660 0.016 0.000 0.311 40 W C 1.665 178.242 176.519 0.096 0.000 1.213 40 W CA 0.899 58.227 57.345 -0.028 0.000 1.274 40 W CB -0.151 29.370 29.460 0.102 0.000 1.148 40 W HN 0.102 nan 8.180 nan 0.000 0.498 41 L N 1.255 122.557 121.223 0.132 0.000 2.093 41 L HA -0.158 4.192 4.340 0.016 0.000 0.208 41 L C 2.462 179.359 176.870 0.045 0.000 1.085 41 L CA 1.714 56.587 54.840 0.055 0.000 0.755 41 L CB -1.106 41.055 42.059 0.170 0.000 0.904 41 L HN -0.020 nan 8.230 nan 0.000 0.435 42 L N -1.946 119.317 121.223 0.066 0.000 2.083 42 L HA -0.239 4.111 4.340 0.016 0.000 0.209 42 L C 2.372 179.258 176.870 0.027 0.000 1.083 42 L CA 1.339 56.219 54.840 0.067 0.000 0.752 42 L CB -0.574 41.555 42.059 0.117 0.000 0.899 42 L HN 0.303 nan 8.230 nan 0.000 0.433 43 F N 0.278 120.088 119.950 -0.233 0.000 2.163 43 F HA -0.136 4.401 4.527 0.017 0.000 0.297 43 F C 2.177 177.782 175.800 -0.326 0.000 1.094 43 F CA 1.226 59.090 58.000 -0.227 0.000 1.290 43 F CB -0.085 38.750 39.000 -0.276 0.000 1.017 43 F HN -0.147 nan 8.300 nan 0.000 0.483 44 L N 0.269 121.206 121.223 -0.478 0.000 2.042 44 L HA -0.274 4.075 4.340 0.016 0.000 0.210 44 L C 2.217 178.694 176.870 -0.656 0.000 1.076 44 L CA 1.882 56.367 54.840 -0.592 0.000 0.749 44 L CB -0.934 40.864 42.059 -0.437 0.000 0.893 44 L HN 0.265 nan 8.230 nan 0.000 0.432 45 N N 0.361 118.846 118.700 -0.358 0.000 2.084 45 N HA -0.254 4.496 4.740 0.016 0.000 0.190 45 N C 1.832 177.173 175.510 -0.283 0.000 1.030 45 N CA 1.599 54.513 53.050 -0.227 0.000 0.849 45 N CB 0.003 38.565 38.487 0.125 0.000 1.012 45 N HN 0.452 nan 8.380 nan 0.000 0.423 46 E N -0.663 119.378 120.200 -0.265 0.000 2.358 46 E HA -0.117 4.243 4.350 0.016 0.000 0.195 46 E C 0.728 177.109 176.600 -0.366 0.000 1.010 46 E CA 0.789 57.046 56.400 -0.239 0.000 0.856 46 E CB -0.018 29.616 29.700 -0.110 0.000 0.795 46 E HN 0.377 nan 8.360 nan 0.000 0.504 47 E N 1.065 120.923 120.200 -0.570 0.000 2.400 47 E HA -0.012 4.348 4.350 0.016 0.000 0.195 47 E C -0.019 176.263 176.600 -0.530 0.000 1.012 47 E CA 0.269 56.313 56.400 -0.594 0.000 0.875 47 E CB 0.122 29.327 29.700 -0.824 0.000 0.859 47 E HN 0.350 nan 8.360 nan 0.000 0.498 48 E N 0.263 120.111 120.200 -0.586 0.000 2.440 48 E HA -0.230 4.130 4.350 0.016 0.000 0.246 48 E C 0.765 176.990 176.600 -0.625 0.000 1.165 48 E CA 0.092 56.137 56.400 -0.591 0.000 0.726 48 E CB -1.820 27.657 29.700 -0.372 0.000 1.271 48 E HN 0.225 nan 8.360 nan 0.000 0.397 49 L N -1.322 119.423 121.223 -0.795 0.000 2.093 49 L HA -0.111 4.239 4.340 0.016 0.000 0.208 49 L C 1.737 177.959 176.870 -1.081 0.000 1.085 49 L CA 1.443 55.688 54.840 -0.991 0.000 0.755 49 L CB -0.125 41.191 42.059 -1.237 0.000 0.904 49 L HN 0.199 nan 8.230 nan 0.000 0.435 50 F N -2.185 117.485 119.950 -0.466 0.000 2.831 50 F HA 0.262 4.799 4.527 0.016 0.000 0.334 50 F C 0.202 175.827 175.800 -0.291 0.000 1.071 50 F CA -1.014 56.784 58.000 -0.337 0.000 1.172 50 F CB 0.422 39.197 39.000 -0.376 0.000 1.054 50 F HN -0.126 nan 8.300 nan 0.000 0.572 51 F N -0.586 119.226 119.950 -0.231 0.000 2.686 51 F HA 0.590 5.126 4.527 0.016 0.000 0.311 51 F C -0.512 175.191 175.800 -0.162 0.000 1.128 51 F CA -2.048 55.839 58.000 -0.187 0.000 0.946 51 F CB 0.748 39.611 39.000 -0.227 0.000 1.336 51 F HN -0.060 nan 8.300 nan 0.000 0.457 52 E N 1.115 121.393 120.200 0.130 0.000 2.313 52 E HA 0.307 4.667 4.350 0.016 0.000 0.272 52 E C -0.987 175.695 176.600 0.136 0.000 1.038 52 E CA -0.973 55.448 56.400 0.036 0.000 0.863 52 E CB 1.261 30.970 29.700 0.014 0.000 1.060 52 E HN 0.606 nan 8.360 nan 0.000 0.402 53 K N 1.703 122.120 120.400 0.028 0.000 2.530 53 K HA -0.040 4.290 4.320 0.016 0.000 0.280 53 K C 0.347 176.994 176.600 0.079 0.000 1.004 53 K CA 0.032 56.350 56.287 0.052 0.000 1.071 53 K CB 0.419 32.908 32.500 -0.019 0.000 0.876 53 K HN 0.513 nan 8.250 nan 0.000 0.487 54 V N 0.531 120.504 119.914 0.098 0.000 3.441 54 V HA 0.164 4.293 4.120 0.016 0.000 0.300 54 V C 0.621 176.733 176.094 0.031 0.000 1.091 54 V CA -0.657 61.670 62.300 0.046 0.000 1.099 54 V CB 0.864 32.699 31.823 0.020 0.000 1.138 54 V HN 0.907 nan 8.190 nan 0.000 0.471 55 T N -0.958 113.612 114.554 0.026 0.000 2.900 55 T HA 0.103 4.462 4.350 0.016 0.000 0.307 55 T C 0.646 175.371 174.700 0.041 0.000 1.065 55 T CA 0.337 62.458 62.100 0.035 0.000 1.105 55 T CB 0.384 69.280 68.868 0.046 0.000 0.979 55 T HN 0.758 nan 8.240 nan 0.000 0.544 56 D N -0.420 120.007 120.400 0.046 0.000 2.190 56 D HA -0.175 4.475 4.640 0.016 0.000 0.200 56 D C 1.567 177.912 176.300 0.074 0.000 0.992 56 D CA 1.430 55.460 54.000 0.050 0.000 0.854 56 D CB -0.332 40.497 40.800 0.048 0.000 0.936 56 D HN 0.827 nan 8.370 nan 0.000 0.462 57 H N -0.335 118.736 119.070 0.001 0.000 2.482 57 H HA 0.099 4.665 4.556 0.016 0.000 0.286 57 H C 1.761 177.090 175.328 0.002 0.000 1.017 57 H CA 0.800 56.849 56.048 0.001 0.000 1.322 57 H CB 0.544 30.305 29.762 -0.002 0.000 1.426 57 H HN -0.021 nan 8.280 nan 0.000 0.546 58 S N 0.153 115.839 115.700 -0.025 0.000 2.383 58 S HA -0.124 4.356 4.470 0.016 0.000 0.227 58 S C 2.302 176.857 174.600 -0.075 0.000 1.026 58 S CA 0.984 59.145 58.200 -0.064 0.000 0.981 58 S CB -0.273 62.918 63.200 -0.015 0.000 0.818 58 S HN 0.449 nan 8.310 nan 0.000 0.472 59 V N 1.823 121.714 119.914 -0.038 0.000 2.343 59 V HA -0.176 3.954 4.120 0.016 0.000 0.247 59 V C 2.186 178.252 176.094 -0.047 0.000 1.051 59 V CA 2.560 64.849 62.300 -0.018 0.000 1.036 59 V CB -0.673 31.159 31.823 0.014 0.000 0.654 59 V HN 0.472 nan 8.190 nan 0.000 0.451 60 E N 0.472 120.617 120.200 -0.093 0.000 2.058 60 E HA -0.177 4.183 4.350 0.016 0.000 0.194 60 E C 1.972 178.475 176.600 -0.161 0.000 0.997 60 E CA 2.470 58.796 56.400 -0.122 0.000 0.801 60 E CB -0.667 28.942 29.700 -0.151 0.000 0.746 60 E HN 0.517 nan 8.360 nan 0.000 0.450 61 V N 0.680 120.442 119.914 -0.254 0.000 2.358 61 V HA -0.202 3.927 4.120 0.016 0.000 0.246 61 V C 2.406 178.447 176.094 -0.088 0.000 1.047 61 V CA 1.584 63.771 62.300 -0.188 0.000 1.035 61 V CB -0.669 31.026 31.823 -0.215 0.000 0.658 61 V HN 0.346 nan 8.190 nan 0.000 0.452 62 L N 1.181 122.366 121.223 -0.064 0.000 1.994 62 L HA -0.179 4.171 4.340 0.016 0.000 0.208 62 L C 2.164 179.041 176.870 0.012 0.000 1.071 62 L CA 2.492 57.323 54.840 -0.015 0.000 0.745 62 L CB -1.144 40.919 42.059 0.006 0.000 0.892 62 L HN 0.395 nan 8.230 nan 0.000 0.431 63 N N -1.240 117.467 118.700 0.012 0.000 2.205 63 N HA -0.225 4.525 4.740 0.016 0.000 0.186 63 N C 1.923 177.447 175.510 0.024 0.000 1.015 63 N CA 1.261 54.329 53.050 0.031 0.000 0.862 63 N CB -0.112 38.392 38.487 0.028 0.000 0.986 63 N HN 0.415 nan 8.380 nan 0.000 0.429 64 Q N -0.224 119.576 119.800 0.001 0.000 2.226 64 Q HA 0.037 4.386 4.340 0.016 0.000 0.204 64 Q C 2.117 178.132 176.000 0.025 0.000 0.975 64 Q CA 1.053 56.859 55.803 0.005 0.000 0.866 64 Q CB -0.433 28.296 28.738 -0.016 0.000 0.915 64 Q HN 0.642 nan 8.270 nan 0.000 0.440 65 I N -0.039 120.550 120.570 0.032 0.000 2.361 65 I HA -0.222 3.958 4.170 0.016 0.000 0.251 65 I C 2.438 178.619 176.117 0.106 0.000 1.133 65 I CA 1.305 62.647 61.300 0.070 0.000 1.413 65 I CB -0.367 37.664 38.000 0.052 0.000 1.073 65 I HN 0.320 nan 8.210 nan 0.000 0.424 66 A N 0.398 123.266 122.820 0.080 0.000 2.021 66 A HA -0.099 4.231 4.320 0.016 0.000 0.216 66 A C 2.380 179.982 177.584 0.030 0.000 1.163 66 A CA 1.577 53.655 52.037 0.068 0.000 0.676 66 A CB -0.707 18.340 19.000 0.079 0.000 0.818 66 A HN 0.480 nan 8.150 nan 0.000 0.453 67 T N -2.732 111.839 114.554 0.028 0.000 3.010 67 T HA 0.017 4.377 4.350 0.016 0.000 0.252 67 T C 0.792 175.498 174.700 0.010 0.000 1.047 67 T CA 0.917 63.025 62.100 0.012 0.000 1.140 67 T CB -0.346 68.529 68.868 0.013 0.000 0.885 67 T HN 0.273 nan 8.240 nan 0.000 0.464 68 N N 1.354 120.068 118.700 0.022 0.000 3.105 68 N HA 0.327 5.077 4.740 0.016 0.000 0.256 68 N C -1.250 174.280 175.510 0.034 0.000 1.174 68 N CA -0.671 52.394 53.050 0.024 0.000 1.030 68 N CB -0.503 38.001 38.487 0.029 0.000 1.305 68 N HN 0.467 nan 8.380 nan 0.000 0.509 69 I N 1.974 122.549 120.570 0.009 0.000 2.307 69 I HA 0.225 4.405 4.170 0.016 0.000 0.289 69 I C 0.684 176.794 176.117 -0.013 0.000 1.021 69 I CA -0.585 60.709 61.300 -0.011 0.000 1.224 69 I CB 1.045 39.003 38.000 -0.071 0.000 1.376 69 I HN 0.352 nan 8.210 nan 0.000 0.470 70 T N -0.324 114.230 114.554 0.000 0.000 2.948 70 T HA 0.294 4.654 4.350 0.016 0.000 0.285 70 T C 0.592 175.300 174.700 0.013 0.000 1.019 70 T CA -0.697 61.416 62.100 0.022 0.000 1.013 70 T CB 1.797 70.686 68.868 0.036 0.000 1.117 70 T HN 0.408 nan 8.240 nan 0.000 0.533 71 D N 0.469 120.911 120.400 0.070 0.000 2.182 71 D HA -0.041 4.609 4.640 0.016 0.000 0.201 71 D C 2.125 178.440 176.300 0.024 0.000 0.986 71 D CA 1.281 55.337 54.000 0.093 0.000 0.847 71 D CB -0.211 40.649 40.800 0.100 0.000 0.942 71 D HN 0.513 nan 8.370 nan 0.000 0.467 72 S N 0.147 115.861 115.700 0.023 0.000 2.414 72 S HA -0.093 4.386 4.470 0.016 0.000 0.227 72 S C 1.348 175.957 174.600 0.014 0.000 1.022 72 S CA 0.622 58.837 58.200 0.025 0.000 0.958 72 S CB -0.042 63.184 63.200 0.044 0.000 0.797 72 S HN 0.252 nan 8.310 nan 0.000 0.493 73 D N 1.880 122.278 120.400 -0.003 0.000 2.097 73 D HA -0.062 4.588 4.640 0.016 0.000 0.195 73 D C 1.932 178.016 176.300 -0.360 0.000 0.989 73 D CA 0.889 54.834 54.000 -0.091 0.000 0.827 73 D CB -0.240 40.535 40.800 -0.042 0.000 0.966 73 D HN 0.268 nan 8.370 nan 0.000 0.456 74 I N 1.385 121.781 120.570 -0.289 0.000 2.226 74 I HA -0.201 3.979 4.170 0.016 0.000 0.245 74 I C 2.569 178.579 176.117 -0.178 0.000 1.100 74 I CA 0.691 61.806 61.300 -0.307 0.000 1.374 74 I CB -1.341 36.451 38.000 -0.347 0.000 1.057 74 I HN -0.122 nan 8.210 nan 0.000 0.413 75 A N 1.096 123.864 122.820 -0.087 0.000 1.908 75 A HA -0.278 4.052 4.320 0.016 0.000 0.218 75 A C 2.463 180.034 177.584 -0.022 0.000 1.181 75 A CA 2.235 54.254 52.037 -0.030 0.000 0.627 75 A CB -0.644 18.358 19.000 0.004 0.000 0.818 75 A HN 0.339 nan 8.150 nan 0.000 0.445 76 R N -0.170 120.317 120.500 -0.022 0.000 2.081 76 R HA -0.077 4.273 4.340 0.016 0.000 0.235 76 R C 1.813 178.127 176.300 0.023 0.000 1.131 76 R CA 2.045 58.174 56.100 0.049 0.000 0.960 76 R CB -0.976 29.436 30.300 0.188 0.000 0.856 76 R HN 0.269 nan 8.270 nan 0.000 0.436 77 V N 1.044 120.879 119.914 -0.130 0.000 2.261 77 V HA -0.217 3.913 4.120 0.016 0.000 0.246 77 V C 2.276 178.348 176.094 -0.038 0.000 1.047 77 V CA 2.118 64.348 62.300 -0.117 0.000 1.015 77 V CB -0.624 31.035 31.823 -0.274 0.000 0.642 77 V HN 0.259 nan 8.190 nan 0.000 0.446 78 K N 1.006 121.380 120.400 -0.044 0.000 2.147 78 K HA -0.071 4.259 4.320 0.016 0.000 0.205 78 K C 2.032 178.648 176.600 0.028 0.000 1.049 78 K CA 1.606 57.892 56.287 -0.002 0.000 0.936 78 K CB -0.821 31.676 32.500 -0.005 0.000 0.722 78 K HN 0.435 nan 8.250 nan 0.000 0.446 79 A N 0.246 123.085 122.820 0.030 0.000 1.933 79 A HA -0.073 4.257 4.320 0.016 0.000 0.218 79 A C 2.125 179.748 177.584 0.064 0.000 1.175 79 A CA 1.512 53.578 52.037 0.047 0.000 0.628 79 A CB -0.525 18.504 19.000 0.048 0.000 0.814 79 A HN 0.327 nan 8.150 nan 0.000 0.444 80 I N -0.683 119.930 120.570 0.072 0.000 2.761 80 I HA -0.048 4.132 4.170 0.016 0.000 0.261 80 I C 1.394 177.550 176.117 0.065 0.000 1.198 80 I CA 0.167 61.522 61.300 0.092 0.000 1.482 80 I CB -0.174 37.910 38.000 0.140 0.000 1.100 80 I HN 0.393 nan 8.210 nan 0.000 0.445 86 H N 1.063 120.101 119.070 -0.053 0.000 2.497 86 H HA 0.147 4.713 4.556 0.016 0.000 0.282 86 H C 0.469 175.762 175.328 -0.058 0.000 1.003 86 H CA 1.129 57.146 56.048 -0.051 0.000 1.307 86 H CB 0.642 30.393 29.762 -0.018 0.000 1.437 86 H HN 0.222 nan 8.280 nan 0.000 0.544 87 D N -0.092 120.343 120.400 0.059 0.000 2.107 87 D HA -0.129 4.520 4.640 0.016 0.000 0.204 87 D C 2.309 178.582 176.300 -0.044 0.000 0.978 87 D CA 1.762 55.778 54.000 0.026 0.000 0.852 87 D CB -0.058 40.773 40.800 0.051 0.000 1.008 87 D HN 0.285 nan 8.370 nan 0.000 0.458 88 V N -0.982 118.895 119.914 -0.060 0.000 2.871 88 V HA 0.022 4.152 4.120 0.016 0.000 0.256 88 V C 2.010 177.958 176.094 -0.242 0.000 1.082 88 V CA 1.174 63.415 62.300 -0.098 0.000 1.105 88 V CB -0.415 31.385 31.823 -0.038 0.000 0.713 88 V HN -0.052 nan 8.190 nan 0.000 0.473 89 K N 1.011 121.212 120.400 -0.331 0.000 2.148 89 K HA 0.148 4.478 4.320 0.016 0.000 0.204 89 K C 2.221 178.417 176.600 -0.674 0.000 1.050 89 K CA 1.432 57.377 56.287 -0.571 0.000 0.942 89 K CB -0.594 31.549 32.500 -0.596 0.000 0.724 89 K HN 0.605 nan 8.250 nan 0.000 0.446 90 A N 0.051 122.643 122.820 -0.380 0.000 1.877 90 A HA -0.131 4.199 4.320 0.016 0.000 0.216 90 A C 2.221 179.781 177.584 -0.040 0.000 1.186 90 A CA 1.698 53.631 52.037 -0.173 0.000 0.620 90 A CB -0.749 18.203 19.000 -0.081 0.000 0.822 90 A HN 0.104 nan 8.150 nan 0.000 0.443 91 V N 0.216 120.098 119.914 -0.053 0.000 2.287 91 V HA -0.315 3.815 4.120 0.016 0.000 0.248 91 V C 2.580 178.739 176.094 0.108 0.000 1.053 91 V CA 2.457 64.786 62.300 0.048 0.000 1.027 91 V CB -0.762 31.077 31.823 0.025 0.000 0.646 91 V HN 0.819 nan 8.190 nan 0.000 0.447 92 E N -0.633 119.542 120.200 -0.042 0.000 2.070 92 E HA -0.275 4.084 4.350 0.016 0.000 0.197 92 E C 2.181 178.849 176.600 0.113 0.000 1.004 92 E CA 2.148 58.535 56.400 -0.023 0.000 0.805 92 E CB -0.373 29.181 29.700 -0.242 0.000 0.744 92 E HN 0.778 nan 8.360 nan 0.000 0.451 93 Y N -0.957 119.361 120.300 0.030 0.000 2.242 93 Y HA -0.199 4.361 4.550 0.016 0.000 0.291 93 Y C 2.271 178.210 175.900 0.066 0.000 1.137 93 Y CA 0.387 58.504 58.100 0.028 0.000 1.181 93 Y CB -0.227 38.238 38.460 0.008 0.000 0.989 93 Y HN 0.192 nan 8.280 nan 0.000 0.527 94 F N 0.484 120.513 119.950 0.133 0.000 2.102 94 F HA -0.229 4.308 4.527 0.017 0.000 0.298 94 F C 2.020 177.859 175.800 0.065 0.000 1.105 94 F CA 1.314 59.359 58.000 0.076 0.000 1.239 94 F CB -0.633 38.392 39.000 0.042 0.000 0.991 94 F HN -0.240 nan 8.300 nan 0.000 0.474 95 V N 0.508 120.456 119.914 0.058 0.000 2.358 95 V HA -0.263 3.867 4.120 0.016 0.000 0.246 95 V C 2.346 178.398 176.094 -0.070 0.000 1.047 95 V CA 2.099 64.377 62.300 -0.036 0.000 1.035 95 V CB -0.802 31.103 31.823 0.137 0.000 0.658 95 V HN 0.240 nan 8.190 nan 0.000 0.452 96 K N 0.170 120.577 120.400 0.011 0.000 2.032 96 K HA -0.264 4.066 4.320 0.016 0.000 0.209 96 K C 2.288 178.849 176.600 -0.064 0.000 1.048 96 K CA 2.019 58.306 56.287 0.001 0.000 0.927 96 K CB -0.240 32.296 32.500 0.061 0.000 0.712 96 K HN 0.591 nan 8.250 nan 0.000 0.441 97 E N 0.902 121.046 120.200 -0.093 0.000 2.110 97 E HA -0.214 4.146 4.350 0.016 0.000 0.193 97 E C 1.560 178.054 176.600 -0.177 0.000 0.988 97 E CA 1.120 57.445 56.400 -0.125 0.000 0.804 97 E CB 0.250 29.883 29.700 -0.113 0.000 0.745 97 E HN 0.054 nan 8.360 nan 0.000 0.458 98 K N 0.367 120.597 120.400 -0.283 0.000 2.155 98 K HA -0.049 4.281 4.320 0.016 0.000 0.203 98 K C 2.220 178.727 176.600 -0.155 0.000 1.052 98 K CA 0.582 56.705 56.287 -0.274 0.000 0.948 98 K CB -0.162 32.086 32.500 -0.420 0.000 0.728 98 K HN 0.299 nan 8.250 nan 0.000 0.448 99 L N 0.658 121.806 121.223 -0.124 0.000 2.179 99 L HA -0.055 4.295 4.340 0.016 0.000 0.208 99 L C 2.596 179.423 176.870 -0.073 0.000 1.096 99 L CA 0.909 55.700 54.840 -0.082 0.000 0.779 99 L CB -0.269 41.754 42.059 -0.060 0.000 0.922 99 L HN 0.128 nan 8.230 nan 0.000 0.443 100 K N 0.417 120.771 120.400 -0.077 0.000 2.057 100 K HA -0.125 4.204 4.320 0.016 0.000 0.206 100 K C 1.516 178.079 176.600 -0.060 0.000 1.050 100 K CA 1.220 57.468 56.287 -0.066 0.000 0.935 100 K CB 0.100 32.560 32.500 -0.067 0.000 0.715 100 K HN 0.231 nan 8.250 nan 0.000 0.439 101 N N 0.688 119.346 118.700 -0.070 0.000 2.571 101 N HA -0.084 4.666 4.740 0.016 0.000 0.189 101 N C 1.344 176.826 175.510 -0.047 0.000 1.154 101 N CA 0.935 53.950 53.050 -0.058 0.000 0.907 101 N CB 0.214 38.661 38.487 -0.066 0.000 0.977 101 N HN 0.309 nan 8.380 nan 0.000 0.449 102 S N -0.261 115.410 115.700 -0.048 0.000 2.470 102 S HA 0.032 4.512 4.470 0.016 0.000 0.225 102 S C 1.390 175.977 174.600 -0.021 0.000 1.006 102 S CA 1.195 59.375 58.200 -0.034 0.000 0.934 102 S CB -0.224 62.951 63.200 -0.042 0.000 0.778 102 S HN 0.344 nan 8.310 nan 0.000 0.517 103 K N 0.377 120.762 120.400 -0.026 0.000 3.349 103 K HA -0.232 4.098 4.320 0.016 0.000 0.310 103 K C 0.197 176.788 176.600 -0.015 0.000 1.267 103 K CA 1.735 58.009 56.287 -0.021 0.000 0.920 103 K CB -2.845 29.646 32.500 -0.015 0.000 1.240 103 K HN 0.784 nan 8.250 nan 0.000 0.453 104 R N -0.123 120.367 120.500 -0.016 0.000 2.234 104 R HA 0.443 4.793 4.340 0.016 0.000 0.324 104 R C 2.019 178.303 176.300 -0.026 0.000 1.054 104 R CA 0.363 56.456 56.100 -0.011 0.000 0.912 104 R CB 0.864 31.162 30.300 -0.004 0.000 1.030 104 R HN 0.665 nan 8.270 nan 0.000 0.455 105 E N 2.564 122.751 120.200 -0.022 0.000 2.160 105 E HA -0.258 4.102 4.350 0.016 0.000 0.195 105 E C 1.246 177.820 176.600 -0.043 0.000 0.991 105 E CA 1.862 58.244 56.400 -0.030 0.000 0.810 105 E CB -0.399 29.288 29.700 -0.022 0.000 0.742 105 E HN 0.638 nan 8.360 nan 0.000 0.466 106 D N 0.036 120.412 120.400 -0.040 0.000 2.106 106 D HA -0.115 4.534 4.640 0.016 0.000 0.191 106 D C 1.958 178.199 176.300 -0.099 0.000 0.997 106 D CA 1.417 55.382 54.000 -0.058 0.000 0.834 106 D CB -0.178 40.601 40.800 -0.034 0.000 0.956 106 D HN 0.480 nan 8.370 nan 0.000 0.448 107 L N -0.402 120.772 121.223 -0.082 0.000 2.270 107 L HA -0.032 4.318 4.340 0.016 0.000 0.210 107 L C 2.199 179.013 176.870 -0.093 0.000 1.104 107 L CA -0.040 54.742 54.840 -0.096 0.000 0.804 107 L CB -0.057 41.960 42.059 -0.070 0.000 0.937 107 L HN 0.031 nan 8.230 nan 0.000 0.450 108 L N 0.091 121.269 121.223 -0.076 0.000 2.131 108 L HA -0.190 4.160 4.340 0.016 0.000 0.210 108 L C 2.462 179.285 176.870 -0.078 0.000 1.092 108 L CA 1.761 56.560 54.840 -0.068 0.000 0.759 108 L CB -0.515 41.512 42.059 -0.054 0.000 0.903 108 L HN 0.143 nan 8.230 nan 0.000 0.435 109 K N -0.403 119.940 120.400 -0.095 0.000 2.044 109 K HA -0.023 4.307 4.320 0.016 0.000 0.204 109 K C 1.921 178.445 176.600 -0.127 0.000 1.049 109 K CA 1.614 57.843 56.287 -0.098 0.000 0.945 109 K CB -0.177 32.265 32.500 -0.096 0.000 0.724 109 K HN 0.410 nan 8.250 nan 0.000 0.440 110 I N -0.203 120.225 120.570 -0.236 0.000 3.251 110 I HA -0.065 4.114 4.170 0.016 0.000 0.277 110 I C 1.846 177.908 176.117 -0.092 0.000 1.268 110 I CA 0.631 61.729 61.300 -0.338 0.000 1.449 110 I CB -0.194 37.285 38.000 -0.869 0.000 1.083 110 I HN -0.014 nan 8.210 nan 0.000 0.464 111 K N 1.396 121.750 120.400 -0.077 0.000 2.280 111 K HA -0.198 4.132 4.320 0.016 0.000 0.202 111 K C 1.577 178.165 176.600 -0.019 0.000 1.047 111 K CA 1.679 57.949 56.287 -0.028 0.000 0.942 111 K CB -0.263 32.213 32.500 -0.039 0.000 0.739 111 K HN 0.322 nan 8.250 nan 0.000 0.457 112 E N 0.415 120.557 120.200 -0.097 0.000 2.427 112 E HA -0.066 4.294 4.350 0.016 0.000 0.196 112 E C 0.527 176.926 176.600 -0.335 0.000 1.028 112 E CA 0.655 56.926 56.400 -0.215 0.000 0.864 112 E CB -0.099 29.405 29.700 -0.327 0.000 0.813 112 E HN 0.487 nan 8.360 nan 0.000 0.514 113 Y N -1.022 119.242 120.300 -0.060 0.000 2.490 113 Y HA 0.153 4.713 4.550 0.016 0.000 0.281 113 Y C 0.358 176.377 175.900 0.197 0.000 1.174 113 Y CA -0.213 57.888 58.100 0.001 0.000 1.295 113 Y CB 0.390 38.880 38.460 0.050 0.000 1.062 113 Y HN -0.232 nan 8.280 nan 0.000 0.522 114 V N 1.615 121.691 119.914 0.270 0.000 2.509 114 V HA -0.171 3.959 4.120 0.016 0.000 0.297 114 V C 0.660 177.022 176.094 0.447 0.000 1.014 114 V CA 1.078 63.577 62.300 0.331 0.000 1.127 114 V CB -0.465 31.494 31.823 0.227 0.000 0.925 114 V HN 0.679 nan 8.190 nan 0.000 0.480 115 H N 3.024 122.354 119.070 0.434 0.000 3.022 115 H HA -0.233 4.333 4.556 0.016 0.000 0.258 115 H C -0.199 175.345 175.328 0.359 0.000 1.212 115 H CA 0.780 57.031 56.048 0.338 0.000 1.126 115 H CB -1.644 28.214 29.762 0.160 0.000 1.267 115 H HN 0.701 nan 8.280 nan 0.000 0.345 116 Y N 1.579 122.120 120.300 0.403 0.000 2.465 116 Y HA 0.284 4.844 4.550 0.016 0.000 0.331 116 Y C 1.380 177.389 175.900 0.182 0.000 1.102 116 Y CA 0.763 59.006 58.100 0.238 0.000 1.358 116 Y CB -0.031 38.591 38.460 0.270 0.000 1.213 116 Y HN 0.371 nan 8.280 nan 0.000 0.525 117 L N 2.112 123.030 121.223 -0.508 0.000 4.808 117 L HA -0.369 3.981 4.340 0.016 0.000 0.396 117 L C 0.379 176.918 176.870 -0.551 0.000 0.811 117 L CA 0.490 54.899 54.840 -0.718 0.000 2.140 117 L CB -2.195 39.226 42.059 -1.062 0.000 1.363 117 L HN 0.546 nan 8.230 nan 0.000 0.611 118 C N 0.751 119.706 119.300 -0.576 0.000 2.605 118 C HA 0.461 4.930 4.460 0.016 0.000 0.404 118 C C 1.365 175.993 174.990 -0.603 0.000 1.284 118 C CA 0.280 58.810 59.018 -0.812 0.000 2.199 118 C CB 0.928 27.961 27.740 -1.178 0.000 2.647 118 C HN 0.322 nan 8.230 nan 0.000 0.604 119 T N 0.441 114.710 114.554 -0.475 0.000 2.927 119 T HA 0.249 4.609 4.350 0.016 0.000 0.281 119 T C 1.298 175.903 174.700 -0.160 0.000 0.998 119 T CA 0.114 62.070 62.100 -0.239 0.000 1.019 119 T CB 0.899 69.644 68.868 -0.206 0.000 1.061 119 T HN 0.922 nan 8.240 nan 0.000 0.518 120 S N 1.764 117.464 115.700 0.000 0.000 2.423 120 S HA -0.056 4.424 4.470 0.016 0.000 0.231 120 S C 1.469 176.070 174.600 0.001 0.000 1.014 120 S CA 0.696 58.931 58.200 0.060 0.000 0.965 120 S CB -0.288 62.941 63.200 0.049 0.000 0.785 120 S HN 0.724 nan 8.310 nan 0.000 0.495 121 E N 1.672 121.842 120.200 -0.050 0.000 2.347 121 E HA -0.042 4.318 4.350 0.016 0.000 0.196 121 E C 1.313 177.857 176.600 -0.093 0.000 1.008 121 E CA 0.629 57.003 56.400 -0.044 0.000 0.852 121 E CB -0.415 29.253 29.700 -0.052 0.000 0.783 121 E HN 0.614 nan 8.360 nan 0.000 0.505 122 D N 0.596 120.845 120.400 -0.251 0.000 2.097 122 D HA -0.122 4.528 4.640 0.016 0.000 0.197 122 D C 1.963 178.191 176.300 -0.120 0.000 0.984 122 D CA 0.624 54.352 54.000 -0.455 0.000 0.826 122 D CB -0.018 40.015 40.800 -1.279 0.000 0.973 122 D HN 0.146 nan 8.370 nan 0.000 0.460 123 I N 1.539 122.076 120.570 -0.055 0.000 2.142 123 I HA -0.204 3.976 4.170 0.016 0.000 0.240 123 I C 1.898 178.106 176.117 0.152 0.000 1.078 123 I CA 1.085 62.482 61.300 0.161 0.000 1.343 123 I CB -1.238 36.870 38.000 0.181 0.000 1.046 123 I HN -0.008 nan 8.210 nan 0.000 0.405 124 N N 1.507 120.290 118.700 0.138 0.000 2.188 124 N HA -0.191 4.559 4.740 0.016 0.000 0.184 124 N C 1.579 177.269 175.510 0.300 0.000 1.018 124 N CA 1.635 54.822 53.050 0.227 0.000 0.858 124 N CB -0.721 37.911 38.487 0.241 0.000 0.989 124 N HN 0.623 nan 8.380 nan 0.000 0.426 125 N N 0.408 119.221 118.700 0.190 0.000 2.188 125 N HA -0.080 4.669 4.740 0.016 0.000 0.184 125 N C 1.427 177.029 175.510 0.154 0.000 1.018 125 N CA 0.922 54.084 53.050 0.188 0.000 0.858 125 N CB -0.305 38.250 38.487 0.113 0.000 0.989 125 N HN -0.110 nan 8.380 nan 0.000 0.426 126 V N 0.617 120.571 119.914 0.067 0.000 2.307 126 V HA -0.109 4.021 4.120 0.016 0.000 0.245 126 V C 2.723 178.750 176.094 -0.111 0.000 1.045 126 V CA 1.730 63.952 62.300 -0.130 0.000 1.024 126 V CB -1.236 30.389 31.823 -0.331 0.000 0.651 126 V HN 0.586 nan 8.190 nan 0.000 0.449 127 A N -0.981 121.839 122.820 0.001 0.000 1.883 127 A HA -0.261 4.069 4.320 0.016 0.000 0.217 127 A C 2.096 179.648 177.584 -0.053 0.000 1.186 127 A CA 2.074 54.117 52.037 0.010 0.000 0.624 127 A CB -0.844 18.184 19.000 0.047 0.000 0.822 127 A HN 0.562 nan 8.150 nan 0.000 0.444 128 Y N -0.161 120.153 120.300 0.023 0.000 2.145 128 Y HA -0.150 4.410 4.550 0.016 0.000 0.286 128 Y C 2.979 178.935 175.900 0.093 0.000 1.145 128 Y CA 1.364 59.508 58.100 0.073 0.000 1.148 128 Y CB -0.478 38.052 38.460 0.117 0.000 0.981 128 Y HN 0.346 nan 8.280 nan 0.000 0.507 129 A N -0.169 122.803 122.820 0.254 0.000 1.883 129 A HA -0.284 4.046 4.320 0.016 0.000 0.217 129 A C 2.346 179.969 177.584 0.064 0.000 1.186 129 A CA 2.767 54.903 52.037 0.166 0.000 0.624 129 A CB -1.518 17.500 19.000 0.030 0.000 0.822 129 A HN 0.548 nan 8.150 nan 0.000 0.444 130 T N -3.096 111.458 114.554 0.001 0.000 2.788 130 T HA -0.193 4.167 4.350 0.016 0.000 0.268 130 T C 1.866 176.542 174.700 -0.041 0.000 1.044 130 T CA 1.641 63.751 62.100 0.018 0.000 1.139 130 T CB -1.187 67.744 68.868 0.105 0.000 0.867 130 T HN 0.410 nan 8.240 nan 0.000 0.454 131 C N 0.712 119.893 119.300 -0.198 0.000 2.446 131 C HA 0.175 4.645 4.460 0.016 0.000 0.277 131 C C 2.608 177.467 174.990 -0.218 0.000 1.275 131 C CA 0.296 59.095 59.018 -0.365 0.000 1.727 131 C CB -1.474 25.820 27.740 -0.744 0.000 2.010 131 C HN 0.534 nan 8.230 nan 0.000 0.486 132 L N 1.750 123.002 121.223 0.048 0.000 2.005 132 L HA -0.092 4.258 4.340 0.016 0.000 0.207 132 L C 2.478 179.405 176.870 0.096 0.000 1.072 132 L CA 1.971 56.968 54.840 0.261 0.000 0.744 132 L CB -1.115 41.162 42.059 0.364 0.000 0.895 132 L HN 0.298 nan 8.230 nan 0.000 0.433 133 K N -0.785 119.660 120.400 0.074 0.000 2.001 133 K HA -0.240 4.090 4.320 0.016 0.000 0.214 133 K C 1.970 178.555 176.600 -0.026 0.000 1.050 133 K CA 1.922 58.228 56.287 0.031 0.000 0.934 133 K CB -0.349 32.169 32.500 0.029 0.000 0.718 133 K HN 0.439 nan 8.250 nan 0.000 0.443 134 A N 0.674 123.474 122.820 -0.033 0.000 1.902 134 A HA -0.213 4.116 4.320 0.016 0.000 0.217 134 A C 2.497 179.845 177.584 -0.394 0.000 1.181 134 A CA 1.755 53.763 52.037 -0.048 0.000 0.623 134 A CB -1.293 17.823 19.000 0.194 0.000 0.818 134 A HN 0.689 nan 8.150 nan 0.000 0.443 135 C N -0.534 118.322 119.300 -0.740 0.000 2.413 135 C HA -0.069 4.400 4.460 0.016 0.000 0.276 135 C C 2.633 177.390 174.990 -0.388 0.000 1.236 135 C CA 1.258 59.656 59.018 -1.034 0.000 1.735 135 C CB -1.544 25.840 27.740 -0.594 0.000 2.031 135 C HN 0.595 nan 8.230 nan 0.000 0.474 136 L N 1.056 122.182 121.223 -0.161 0.000 2.017 136 L HA -0.115 4.235 4.340 0.016 0.000 0.208 136 L C 2.428 179.264 176.870 -0.056 0.000 1.073 136 L CA 1.833 56.640 54.840 -0.055 0.000 0.745 136 L CB -0.821 41.238 42.059 0.000 0.000 0.894 136 L HN 0.410 nan 8.230 nan 0.000 0.432 137 N N -0.257 118.406 118.700 -0.061 0.000 2.244 137 N HA -0.145 4.605 4.740 0.016 0.000 0.183 137 N C 1.279 176.773 175.510 -0.026 0.000 1.016 137 N CA 1.199 54.230 53.050 -0.031 0.000 0.866 137 N CB -0.204 38.275 38.487 -0.014 0.000 0.980 137 N HN 0.350 nan 8.380 nan 0.000 0.430 138 D N -1.000 119.363 120.400 -0.061 0.000 2.338 138 D HA 0.102 4.752 4.640 0.016 0.000 0.208 138 D C 1.696 177.995 176.300 -0.001 0.000 0.997 138 D CA 0.356 54.351 54.000 -0.008 0.000 0.880 138 D CB 0.506 41.342 40.800 0.060 0.000 0.980 138 D HN 0.039 nan 8.370 nan 0.000 0.509 139 V N -0.154 119.722 119.914 -0.062 0.000 2.948 139 V HA 0.011 4.140 4.120 0.016 0.000 0.234 139 V C 2.297 178.411 176.094 0.034 0.000 1.205 139 V CA 0.224 62.525 62.300 0.000 0.000 1.234 139 V CB 0.280 32.105 31.823 0.002 0.000 1.020 139 V HN -0.071 nan 8.190 nan 0.000 0.491 140 V N 0.485 120.412 119.914 0.022 0.000 2.283 140 V HA -0.133 3.997 4.120 0.016 0.000 0.243 140 V C 2.385 178.548 176.094 0.115 0.000 1.039 140 V CA 1.599 63.967 62.300 0.112 0.000 1.016 140 V CB -0.445 31.448 31.823 0.116 0.000 0.650 140 V HN 0.332 nan 8.190 nan 0.000 0.449 141 I N 0.324 120.924 120.570 0.049 0.000 2.163 141 I HA -0.122 4.057 4.170 0.016 0.000 0.243 141 I C 0.099 176.221 176.117 0.008 0.000 1.085 141 I CA 1.672 62.981 61.300 0.016 0.000 1.347 141 I CB -2.784 35.213 38.000 -0.004 0.000 1.044 141 I HN 0.317 nan 8.210 nan 0.000 0.408 142 P HA -0.121 nan 4.420 nan 0.000 0.218 142 P C 2.176 179.495 177.300 0.032 0.000 1.148 142 P CA 1.226 64.341 63.100 0.025 0.000 0.822 142 P CB -0.047 31.672 31.700 0.033 0.000 0.784 143 C N -1.310 118.024 119.300 0.056 0.000 2.453 143 C HA -0.063 4.407 4.460 0.016 0.000 0.277 143 C C 2.554 177.534 174.990 -0.018 0.000 1.262 143 C CA 0.503 59.566 59.018 0.075 0.000 1.718 143 C CB -1.765 26.087 27.740 0.186 0.000 2.031 143 C HN 0.122 nan 8.230 nan 0.000 0.480 144 L N 0.319 121.472 121.223 -0.116 0.000 2.042 144 L HA -0.198 4.152 4.340 0.016 0.000 0.210 144 L C 2.621 179.420 176.870 -0.118 0.000 1.076 144 L CA 1.947 56.624 54.840 -0.271 0.000 0.749 144 L CB -0.641 41.251 42.059 -0.278 0.000 0.893 144 L HN 0.482 nan 8.230 nan 0.000 0.432 145 E N -0.550 119.622 120.200 -0.048 0.000 2.204 145 E HA -0.211 4.149 4.350 0.016 0.000 0.194 145 E C 2.142 178.760 176.600 0.029 0.000 0.989 145 E CA 0.756 57.157 56.400 0.001 0.000 0.824 145 E CB 0.132 29.841 29.700 0.015 0.000 0.756 145 E HN 0.388 nan 8.360 nan 0.000 0.477 146 K N 0.459 120.871 120.400 0.020 0.000 2.057 146 K HA -0.079 4.250 4.320 0.016 0.000 0.207 146 K C 1.210 177.834 176.600 0.039 0.000 1.049 146 K CA 0.578 56.886 56.287 0.035 0.000 0.931 146 K CB -0.100 32.421 32.500 0.035 0.000 0.714 146 K HN 0.090 nan 8.250 nan 0.000 0.440 150 K N 0.782 121.233 120.400 0.086 0.000 2.057 150 K HA 0.057 4.387 4.320 0.016 0.000 0.207 150 K C 1.850 178.504 176.600 0.090 0.000 1.049 150 K CA 2.361 58.696 56.287 0.080 0.000 0.931 150 K CB -0.567 31.986 32.500 0.089 0.000 0.714 150 K HN 0.483 nan 8.250 nan 0.000 0.440 151 L N 0.433 121.734 121.223 0.130 0.000 2.046 151 L HA -0.170 4.180 4.340 0.016 0.000 0.208 151 L C 2.598 179.501 176.870 0.055 0.000 1.077 151 L CA 1.553 56.477 54.840 0.141 0.000 0.747 151 L CB -0.461 41.741 42.059 0.238 0.000 0.896 151 L HN 0.212 nan 8.230 nan 0.000 0.432 152 K N 0.126 120.523 120.400 -0.006 0.000 2.032 152 K HA -0.214 4.116 4.320 0.016 0.000 0.209 152 K C 1.722 178.226 176.600 -0.159 0.000 1.048 152 K CA 1.896 58.024 56.287 -0.265 0.000 0.927 152 K CB -0.027 32.230 32.500 -0.404 0.000 0.712 152 K HN 0.258 nan 8.250 nan 0.000 0.441 153 D N 0.754 121.106 120.400 -0.081 0.000 2.144 153 D HA -0.156 4.494 4.640 0.016 0.000 0.199 153 D C 1.959 178.207 176.300 -0.086 0.000 0.984 153 D CA 0.923 54.877 54.000 -0.077 0.000 0.834 153 D CB -0.089 40.687 40.800 -0.039 0.000 0.955 153 D HN 0.238 nan 8.370 nan 0.000 0.465 154 L N 0.568 121.777 121.223 -0.024 0.000 2.044 154 L HA -0.079 4.271 4.340 0.016 0.000 0.205 154 L C 2.556 179.423 176.870 -0.005 0.000 1.075 154 L CA 0.939 55.801 54.840 0.037 0.000 0.747 154 L CB -0.415 41.734 42.059 0.149 0.000 0.903 154 L HN -0.032 nan 8.230 nan 0.000 0.435 155 A N -0.205 122.579 122.820 -0.061 0.000 1.917 155 A HA -0.185 4.145 4.320 0.016 0.000 0.219 155 A C 2.297 179.833 177.584 -0.081 0.000 1.182 155 A CA 2.177 54.161 52.037 -0.089 0.000 0.633 155 A CB -0.847 18.077 19.000 -0.127 0.000 0.819 155 A HN 0.216 nan 8.150 nan 0.000 0.448 156 V N -0.316 119.530 119.914 -0.114 0.000 2.255 156 V HA -0.220 3.909 4.120 0.016 0.000 0.243 156 V C 2.494 178.526 176.094 -0.103 0.000 1.038 156 V CA 2.020 64.255 62.300 -0.107 0.000 1.008 156 V CB -0.812 30.936 31.823 -0.126 0.000 0.645 156 V HN 0.760 nan 8.190 nan 0.000 0.449 157 E N -0.447 119.640 120.200 -0.188 0.000 2.147 157 E HA -0.255 4.105 4.350 0.016 0.000 0.199 157 E C 1.321 177.743 176.600 -0.296 0.000 1.005 157 E CA 1.863 58.063 56.400 -0.334 0.000 0.810 157 E CB -0.014 29.321 29.700 -0.609 0.000 0.736 157 E HN 0.742 nan 8.360 nan 0.000 0.460 158 Y N -0.380 119.964 120.300 0.073 0.000 2.660 158 Y HA 0.170 4.734 4.550 0.024 0.000 0.254 158 Y C 1.936 177.887 175.900 0.085 0.000 1.176 158 Y CA 0.165 58.339 58.100 0.122 0.000 1.195 158 Y CB 0.213 38.835 38.460 0.271 0.000 1.190 158 Y HN 0.078 nan 8.280 nan 0.000 0.535 159 S N -1.058 114.733 115.700 0.151 0.000 2.402 159 S HA -0.282 4.198 4.470 0.016 0.000 0.233 159 S C 1.775 176.451 174.600 0.127 0.000 1.030 159 S CA 1.998 60.256 58.200 0.096 0.000 1.003 159 S CB -0.519 62.709 63.200 0.046 0.000 0.813 159 S HN 0.622 nan 8.310 nan 0.000 0.477 160 H N 0.495 119.609 119.070 0.074 0.000 2.562 160 H HA 0.316 4.882 4.556 0.017 0.000 0.267 160 H C -0.208 175.157 175.328 0.061 0.000 0.959 160 H CA 0.304 56.386 56.048 0.056 0.000 1.204 160 H CB 0.282 30.073 29.762 0.048 0.000 1.430 160 H HN 0.239 nan 8.280 nan 0.000 0.545 161 V N 5.292 125.302 119.914 0.160 0.000 2.403 161 V HA 0.065 4.195 4.120 0.016 0.000 0.265 161 V C -2.071 174.031 176.094 0.014 0.000 1.034 161 V CA -1.026 61.337 62.300 0.106 0.000 1.036 161 V CB 0.521 32.424 31.823 0.133 0.000 1.032 161 V HN 0.250 nan 8.190 nan 0.000 0.478 162 P HA 0.321 nan 4.420 nan 0.000 0.271 162 P C -0.811 176.463 177.300 -0.043 0.000 1.218 162 P CA -0.271 62.791 63.100 -0.065 0.000 0.780 162 P CB 0.778 32.428 31.700 -0.084 0.000 0.901 163 L N 3.433 124.634 121.223 -0.035 0.000 2.493 163 L HA 0.473 4.823 4.340 0.016 0.000 0.265 163 L C -1.569 175.303 176.870 0.003 0.000 0.954 163 L CA -1.036 53.793 54.840 -0.019 0.000 0.844 163 L CB 1.772 43.821 42.059 -0.017 0.000 1.302 163 L HN 0.102 nan 8.230 nan 0.000 0.405 164 L N 3.938 125.172 121.223 0.019 0.000 2.418 164 L HA 0.412 4.761 4.340 0.016 0.000 0.274 164 L C 0.229 177.147 176.870 0.080 0.000 1.135 164 L CA 0.848 55.710 54.840 0.036 0.000 0.870 164 L CB 0.621 42.702 42.059 0.036 0.000 1.154 164 L HN 0.827 nan 8.230 nan 0.000 0.462 165 S N 5.266 121.007 115.700 0.068 0.000 2.593 165 S HA 0.498 4.978 4.470 0.016 0.000 0.269 165 S C -0.087 174.569 174.600 0.093 0.000 1.334 165 S CA -0.471 57.783 58.200 0.090 0.000 1.015 165 S CB 0.585 63.820 63.200 0.058 0.000 0.912 165 S HN 0.597 nan 8.310 nan 0.000 0.541 166 R N 0.854 121.413 120.500 0.098 0.000 2.532 166 R HA 0.469 4.819 4.340 0.016 0.000 0.297 166 R C -0.989 175.355 176.300 0.073 0.000 0.984 166 R CA -0.518 55.633 56.100 0.086 0.000 0.884 166 R CB 1.956 32.304 30.300 0.081 0.000 1.182 166 R HN 0.751 nan 8.270 nan 0.000 0.442 167 T N -0.872 113.744 114.554 0.103 0.000 2.824 167 T HA 0.274 4.634 4.350 0.016 0.000 0.282 167 T C 0.353 175.201 174.700 0.247 0.000 0.993 167 T CA -0.777 61.386 62.100 0.105 0.000 0.967 167 T CB 0.809 69.764 68.868 0.145 0.000 0.960 167 T HN 0.879 nan 8.240 nan 0.000 0.441 168 H N 1.642 120.724 119.070 0.019 0.000 2.884 168 H HA -0.291 4.273 4.556 0.013 0.000 0.289 168 H C 1.521 176.861 175.328 0.020 0.000 1.142 168 H CA 1.039 57.097 56.048 0.017 0.000 1.158 168 H CB -1.768 28.004 29.762 0.016 0.000 1.325 168 H HN 1.643 nan 8.280 nan 0.000 0.366 169 G N -0.559 108.308 108.800 0.113 0.000 2.199 169 G HA2 -0.298 3.672 3.960 0.016 0.000 0.254 169 G HA3 -0.298 3.672 3.960 0.016 0.000 0.254 169 G C 0.136 175.086 174.900 0.084 0.000 0.982 169 G CA 0.609 45.757 45.100 0.080 0.000 0.632 169 G HN 0.425 nan 8.290 nan 0.000 0.529 170 Q N 0.461 120.324 119.800 0.104 0.000 2.226 170 Q HA 0.497 4.847 4.340 0.016 0.000 0.256 170 Q C -2.491 173.559 176.000 0.083 0.000 0.962 170 Q CA -2.075 53.779 55.803 0.083 0.000 0.887 170 Q CB 1.256 30.037 28.738 0.071 0.000 1.282 170 Q HN 0.159 nan 8.270 nan 0.000 0.449 171 P HA 0.109 nan 4.420 nan 0.000 0.266 171 P C -1.252 176.091 177.300 0.072 0.000 1.195 171 P CA 0.431 63.571 63.100 0.067 0.000 0.768 171 P CB 0.628 32.363 31.700 0.058 0.000 0.838 172 A N 2.108 124.971 122.820 0.072 0.000 2.583 172 A HA 0.616 4.946 4.320 0.016 0.000 0.289 172 A C -0.476 177.152 177.584 0.073 0.000 1.151 172 A CA -0.557 51.526 52.037 0.077 0.000 0.695 172 A CB 0.535 19.584 19.000 0.081 0.000 1.290 172 A HN 0.369 nan 8.150 nan 0.000 0.419 173 S N 0.718 116.474 115.700 0.093 0.000 2.643 173 S HA 0.177 4.657 4.470 0.016 0.000 0.310 173 S C 0.781 175.390 174.600 0.016 0.000 1.253 173 S CA 0.639 58.902 58.200 0.105 0.000 1.047 173 S CB 0.181 63.434 63.200 0.087 0.000 0.767 173 S HN 1.099 nan 8.310 nan 0.000 0.498 174 S N 1.404 117.100 115.700 -0.007 0.000 2.579 174 S HA 0.372 4.852 4.470 0.016 0.000 0.275 174 S C 0.363 174.911 174.600 -0.087 0.000 1.345 174 S CA -0.174 58.000 58.200 -0.043 0.000 1.031 174 S CB 0.858 64.027 63.200 -0.052 0.000 0.892 174 S HN 0.786 nan 8.310 nan 0.000 0.529 175 T N 0.997 115.519 114.554 -0.054 0.000 2.678 175 T HA 0.741 5.101 4.350 0.016 0.000 0.260 175 T C -0.579 174.088 174.700 -0.056 0.000 0.932 175 T CA -0.075 61.990 62.100 -0.058 0.000 1.043 175 T CB 1.126 69.980 68.868 -0.022 0.000 1.413 175 T HN 0.892 nan 8.240 nan 0.000 0.568 176 T N -0.681 113.849 114.554 -0.040 0.000 2.907 176 T HA 0.499 4.859 4.350 0.016 0.000 0.292 176 T C 0.604 175.317 174.700 0.023 0.000 1.043 176 T CA -0.657 61.436 62.100 -0.011 0.000 1.003 176 T CB 1.164 70.022 68.868 -0.017 0.000 1.084 176 T HN 0.417 nan 8.240 nan 0.000 0.483 177 F N 2.500 122.390 119.950 -0.100 0.000 2.120 177 F HA 0.070 4.609 4.527 0.021 0.000 0.300 177 F C 2.308 178.105 175.800 -0.006 0.000 1.095 177 F CA 2.418 60.337 58.000 -0.134 0.000 1.249 177 F CB -0.923 37.934 39.000 -0.239 0.000 0.995 177 F HN 0.804 nan 8.300 nan 0.000 0.480 178 G N -0.340 108.455 108.800 -0.008 0.000 2.440 178 G HA2 -0.356 3.613 3.960 0.016 0.000 0.218 178 G HA3 -0.356 3.613 3.960 0.016 0.000 0.218 178 G C 1.668 176.496 174.900 -0.119 0.000 1.154 178 G CA 1.123 46.187 45.100 -0.060 0.000 0.767 178 G HN 0.336 nan 8.290 nan 0.000 0.552 179 K N 0.731 121.082 120.400 -0.082 0.000 2.026 179 K HA -0.033 4.297 4.320 0.016 0.000 0.208 179 K C 1.414 177.954 176.600 -0.100 0.000 1.048 179 K CA 0.539 56.781 56.287 -0.075 0.000 0.929 179 K CB -0.194 32.278 32.500 -0.048 0.000 0.713 179 K HN 0.203 nan 8.250 nan 0.000 0.439 183 N N 0.319 118.981 118.700 -0.062 0.000 2.104 183 N HA -0.099 4.651 4.740 0.016 0.000 0.190 183 N C 1.305 176.728 175.510 -0.146 0.000 1.024 183 N CA 1.893 54.842 53.050 -0.168 0.000 0.853 183 N CB -0.573 37.707 38.487 -0.345 0.000 1.008 183 N HN 0.496 nan 8.380 nan 0.000 0.424 184 F N 0.306 120.288 119.950 0.054 0.000 2.113 184 F HA -0.093 4.442 4.527 0.013 0.000 0.297 184 F C 2.364 178.209 175.800 0.074 0.000 1.103 184 F CA 0.506 58.545 58.000 0.066 0.000 1.248 184 F CB -1.188 37.855 39.000 0.072 0.000 0.999 184 F HN 0.020 nan 8.300 nan 0.000 0.475 185 Y N 1.035 121.443 120.300 0.180 0.000 2.062 185 Y HA -0.379 4.180 4.550 0.015 0.000 0.276 185 Y C 2.436 178.384 175.900 0.079 0.000 1.189 185 Y CA 1.902 60.059 58.100 0.095 0.000 1.130 185 Y CB -0.841 37.636 38.460 0.029 0.000 0.959 185 Y HN 0.001 nan 8.280 nan 0.000 0.499 186 A N 0.360 123.236 122.820 0.093 0.000 1.908 186 A HA -0.228 4.102 4.320 0.016 0.000 0.218 186 A C 2.290 179.832 177.584 -0.070 0.000 1.181 186 A CA 2.039 54.073 52.037 -0.004 0.000 0.627 186 A CB -0.685 18.337 19.000 0.037 0.000 0.818 186 A HN 0.605 nan 8.150 nan 0.000 0.445 187 R N -0.708 119.759 120.500 -0.055 0.000 2.075 187 R HA 0.038 4.388 4.340 0.016 0.000 0.232 187 R C 2.022 178.202 176.300 -0.200 0.000 1.126 187 R CA 1.514 57.543 56.100 -0.119 0.000 0.963 187 R CB -0.399 29.915 30.300 0.024 0.000 0.858 187 R HN 0.564 nan 8.270 nan 0.000 0.435 188 I N -0.235 120.319 120.570 -0.027 0.000 2.252 188 I HA -0.290 3.889 4.170 0.016 0.000 0.245 188 I C 2.615 178.661 176.117 -0.118 0.000 1.102 188 I CA 1.128 62.434 61.300 0.011 0.000 1.385 188 I CB -0.535 37.475 38.000 0.017 0.000 1.064 188 I HN 0.337 nan 8.210 nan 0.000 0.414 189 H N 0.308 119.156 119.070 -0.369 0.000 2.353 189 H HA -0.317 4.248 4.556 0.016 0.000 0.298 189 H C 2.337 177.546 175.328 -0.199 0.000 1.103 189 H CA 2.532 58.361 56.048 -0.365 0.000 1.293 189 H CB -0.072 29.373 29.762 -0.529 0.000 1.372 189 H HN 0.409 nan 8.280 nan 0.000 0.501 190 H N -0.109 118.802 119.070 -0.265 0.000 2.326 190 H HA -0.114 4.451 4.556 0.016 0.000 0.301 190 H C 2.333 177.506 175.328 -0.258 0.000 1.081 190 H CA 2.066 57.939 56.048 -0.292 0.000 1.334 190 H CB -0.217 29.369 29.762 -0.293 0.000 1.385 190 H HN 0.404 nan 8.280 nan 0.000 0.504 191 H N -0.653 118.316 119.070 -0.168 0.000 2.353 191 H HA -0.102 4.463 4.556 0.016 0.000 0.300 191 H C 2.631 177.828 175.328 -0.218 0.000 1.090 191 H CA 1.482 57.420 56.048 -0.183 0.000 1.327 191 H CB -0.622 29.098 29.762 -0.069 0.000 1.383 191 H HN 0.271 nan 8.280 nan 0.000 0.508 192 V N 0.636 120.493 119.914 -0.096 0.000 2.332 192 V HA -0.207 3.923 4.120 0.016 0.000 0.248 192 V C 2.759 178.738 176.094 -0.191 0.000 1.055 192 V CA 1.900 64.120 62.300 -0.135 0.000 1.038 192 V CB -1.145 30.594 31.823 -0.141 0.000 0.651 192 V HN 0.556 nan 8.190 nan 0.000 0.450 193 G N -0.243 108.376 108.800 -0.302 0.000 2.446 193 G HA2 -0.217 3.753 3.960 0.016 0.000 0.217 193 G HA3 -0.217 3.753 3.960 0.016 0.000 0.217 193 G C 1.683 176.448 174.900 -0.226 0.000 1.168 193 G CA 1.231 46.161 45.100 -0.283 0.000 0.771 193 G HN 0.379 nan 8.290 nan 0.000 0.551 194 V N 1.182 120.919 119.914 -0.294 0.000 2.332 194 V HA -0.204 3.926 4.120 0.016 0.000 0.248 194 V C 2.792 178.817 176.094 -0.115 0.000 1.055 194 V CA 1.751 63.926 62.300 -0.209 0.000 1.038 194 V CB -0.404 31.274 31.823 -0.242 0.000 0.651 194 V HN 0.408 nan 8.190 nan 0.000 0.450 195 I N -0.657 119.851 120.570 -0.103 0.000 2.252 195 I HA -0.193 3.987 4.170 0.016 0.000 0.245 195 I C 2.683 178.770 176.117 -0.049 0.000 1.102 195 I CA 1.435 62.696 61.300 -0.065 0.000 1.385 195 I CB -0.404 37.561 38.000 -0.059 0.000 1.064 195 I HN 0.171 nan 8.210 nan 0.000 0.414 196 R N 0.367 120.828 120.500 -0.064 0.000 2.189 196 R HA -0.055 4.295 4.340 0.016 0.000 0.223 196 R C 2.183 178.460 176.300 -0.039 0.000 1.092 196 R CA 0.743 56.814 56.100 -0.048 0.000 0.989 196 R CB -0.175 30.090 30.300 -0.058 0.000 0.876 196 R HN 0.347 nan 8.270 nan 0.000 0.457 197 R N 0.317 120.788 120.500 -0.048 0.000 2.275 197 R HA 0.068 4.417 4.340 0.016 0.000 0.199 197 R C 0.202 176.493 176.300 -0.014 0.000 0.989 197 R CA 0.113 56.193 56.100 -0.033 0.000 1.016 197 R CB 0.337 30.612 30.300 -0.042 0.000 0.918 197 R HN -0.058 nan 8.270 nan 0.000 0.473 198 V N 2.863 122.774 119.914 -0.006 0.000 2.529 198 V HA -0.020 4.110 4.120 0.016 0.000 0.292 198 V C 0.351 176.459 176.094 0.023 0.000 1.028 198 V CA 0.349 62.663 62.300 0.023 0.000 1.074 198 V CB 0.824 32.676 31.823 0.048 0.000 0.958 198 V HN 0.146 nan 8.190 nan 0.000 0.481 199 K N 4.130 124.538 120.400 0.014 0.000 2.276 199 K HA 0.382 4.712 4.320 0.016 0.000 0.285 199 K C -0.609 175.928 176.600 -0.105 0.000 1.062 199 K CA -0.518 55.752 56.287 -0.029 0.000 0.918 199 K CB 1.370 33.853 32.500 -0.028 0.000 1.055 199 K HN 0.464 nan 8.250 nan 0.000 0.477 200 V N 4.359 124.171 119.914 -0.170 0.000 2.470 200 V HA -0.004 4.126 4.120 0.016 0.000 0.276 200 V C 0.225 175.992 176.094 -0.545 0.000 1.040 200 V CA -0.390 61.628 62.300 -0.470 0.000 1.008 200 V CB 0.147 31.848 31.823 -0.203 0.000 0.990 200 V HN 0.872 nan 8.190 nan 0.000 0.477 201 C N 4.438 123.171 119.300 -0.945 0.000 2.399 201 C HA 0.986 5.456 4.460 0.016 0.000 0.348 201 C C 0.567 175.385 174.990 -0.288 0.000 1.183 201 C CA -0.465 58.294 59.018 -0.432 0.000 2.023 201 C CB 1.100 28.699 27.740 -0.236 0.000 2.361 201 C HN 1.040 nan 8.230 nan 0.000 0.521 202 A N 1.743 124.527 122.820 -0.060 0.000 2.594 202 A HA 0.945 5.275 4.320 0.016 0.000 0.291 202 A C -1.235 176.452 177.584 0.171 0.000 1.105 202 A CA -0.645 51.409 52.037 0.028 0.000 0.694 202 A CB 1.503 20.475 19.000 -0.046 0.000 1.291 202 A HN 0.913 nan 8.150 nan 0.000 0.410 203 K N -1.333 119.173 120.400 0.176 0.000 2.409 203 K HA 0.869 5.199 4.320 0.016 0.000 0.252 203 K C -1.295 175.455 176.600 0.251 0.000 1.036 203 K CA -0.538 55.917 56.287 0.281 0.000 0.871 203 K CB 1.234 33.843 32.500 0.183 0.000 1.374 203 K HN 0.685 nan 8.250 nan 0.000 0.459 204 F N 0.959 120.895 119.950 -0.024 0.000 2.806 204 F HA 0.332 4.868 4.527 0.016 0.000 0.394 204 F C -0.999 174.692 175.800 -0.182 0.000 1.352 204 F CA -0.432 57.495 58.000 -0.122 0.000 1.122 204 F CB 0.520 39.476 39.000 -0.074 0.000 2.253 204 F HN 0.643 nan 8.300 nan 0.000 0.553 205 N N 0.964 119.444 118.700 -0.366 0.000 2.204 205 N HA 0.413 5.163 4.740 0.016 0.000 0.219 205 N C 0.698 175.743 175.510 -0.775 0.000 1.151 205 N CA 0.670 53.189 53.050 -0.885 0.000 0.867 205 N CB 0.909 38.853 38.487 -0.905 0.000 1.043 205 N HN 0.600 nan 8.380 nan 0.000 0.516 206 G N 0.731 109.260 108.800 -0.452 0.000 2.782 206 G HA2 -0.132 3.838 3.960 0.016 0.000 0.228 206 G HA3 -0.132 3.838 3.960 0.016 0.000 0.228 206 G C 1.029 175.777 174.900 -0.252 0.000 1.372 206 G CA -0.168 44.783 45.100 -0.249 0.000 0.862 206 G HN 0.358 nan 8.290 nan 0.000 0.547 207 A N -1.427 121.285 122.820 -0.180 0.000 1.969 207 A HA -0.013 4.317 4.320 0.016 0.000 0.223 207 A C 2.303 179.805 177.584 -0.137 0.000 1.218 207 A CA 4.047 55.999 52.037 -0.141 0.000 0.667 207 A CB -0.370 18.569 19.000 -0.102 0.000 0.826 207 A HN 1.931 nan 8.150 nan 0.000 0.472 208 V N -3.245 116.576 119.914 -0.154 0.000 3.392 208 V HA 0.462 4.592 4.120 0.016 0.000 0.294 208 V C 1.234 177.229 176.094 -0.164 0.000 1.561 208 V CA 0.831 63.053 62.300 -0.130 0.000 1.056 208 V CB 0.255 32.025 31.823 -0.089 0.000 0.882 208 V HN 1.457 nan 8.190 nan 0.000 0.440 209 G N 1.474 110.122 108.800 -0.254 0.000 2.176 209 G HA2 -0.222 3.748 3.960 0.016 0.000 0.232 209 G HA3 -0.222 3.748 3.960 0.016 0.000 0.232 209 G C 0.375 175.010 174.900 -0.443 0.000 0.986 209 G CA 0.394 45.297 45.100 -0.327 0.000 0.643 209 G HN 0.450 nan 8.290 nan 0.000 0.522 210 N N -0.199 118.275 118.700 -0.378 0.000 2.177 210 N HA 0.317 5.067 4.740 0.016 0.000 0.218 210 N C 0.577 176.012 175.510 -0.125 0.000 1.182 210 N CA -0.066 52.845 53.050 -0.231 0.000 0.882 210 N CB 0.067 38.508 38.487 -0.077 0.000 1.052 210 N HN 0.402 nan 8.380 nan 0.000 0.519 211 F N 0.209 120.035 119.950 -0.207 0.000 3.093 211 F HA -0.288 4.249 4.527 0.016 0.000 0.287 211 F C 1.106 176.869 175.800 -0.062 0.000 0.882 211 F CA -0.003 57.814 58.000 -0.304 0.000 1.063 211 F CB -2.584 36.217 39.000 -0.332 0.000 1.097 211 F HN 0.047 nan 8.300 nan 0.000 0.604 212 N N 0.755 119.500 118.700 0.076 0.000 2.036 212 N HA -0.152 4.598 4.740 0.016 0.000 0.195 212 N C 2.099 177.647 175.510 0.063 0.000 1.037 212 N CA 1.863 54.950 53.050 0.062 0.000 0.855 212 N CB -0.428 38.065 38.487 0.009 0.000 1.033 212 N HN 0.542 nan 8.380 nan 0.000 0.423 213 A N 0.594 123.434 122.820 0.034 0.000 1.898 213 A HA -0.146 4.183 4.320 0.016 0.000 0.216 213 A C 1.745 179.241 177.584 -0.147 0.000 1.181 213 A CA 1.515 53.493 52.037 -0.099 0.000 0.620 213 A CB -0.943 17.904 19.000 -0.256 0.000 0.819 213 A HN 0.385 nan 8.150 nan 0.000 0.442 214 H N -0.181 118.720 119.070 -0.281 0.000 2.352 214 H HA -0.130 4.436 4.556 0.016 0.000 0.299 214 H C 1.980 177.292 175.328 -0.027 0.000 1.097 214 H CA 1.822 57.556 56.048 -0.522 0.000 1.311 214 H CB -0.178 28.742 29.762 -1.402 0.000 1.377 214 H HN 0.577 nan 8.280 nan 0.000 0.504 215 K N 0.570 121.088 120.400 0.197 0.000 2.097 215 K HA -0.093 4.236 4.320 0.016 0.000 0.205 215 K C 1.919 178.661 176.600 0.236 0.000 1.050 215 K CA 1.134 57.595 56.287 0.289 0.000 0.938 215 K CB 0.006 32.637 32.500 0.219 0.000 0.718 215 K HN 0.112 nan 8.250 nan 0.000 0.442 216 V N 1.045 121.054 119.914 0.159 0.000 2.453 216 V HA -0.153 3.977 4.120 0.016 0.000 0.247 216 V C 2.357 178.559 176.094 0.179 0.000 1.048 216 V CA 1.755 64.136 62.300 0.134 0.000 1.049 216 V CB -0.336 31.534 31.823 0.077 0.000 0.672 216 V HN 0.473 nan 8.190 nan 0.000 0.457 217 A N -1.091 121.849 122.820 0.200 0.000 1.898 217 A HA -0.061 4.269 4.320 0.016 0.000 0.216 217 A C 1.688 179.597 177.584 0.541 0.000 1.181 217 A CA 1.759 53.991 52.037 0.326 0.000 0.620 217 A CB -0.149 18.971 19.000 0.200 0.000 0.819 217 A HN 0.487 nan 8.150 nan 0.000 0.442 218 S N -1.064 114.972 115.700 0.561 0.000 2.461 218 S HA 0.329 4.809 4.470 0.016 0.000 0.216 218 S C 0.573 175.379 174.600 0.344 0.000 1.201 218 S CA -0.051 58.413 58.200 0.440 0.000 1.171 218 S CB 0.550 63.992 63.200 0.404 0.000 1.169 218 S HN 0.522 nan 8.310 nan 0.000 0.456 219 K N 1.862 122.395 120.400 0.222 0.000 2.283 219 K HA 0.038 4.368 4.320 0.016 0.000 0.202 219 K C 0.227 176.890 176.600 0.105 0.000 1.048 219 K CA 1.386 57.778 56.287 0.175 0.000 0.948 219 K CB 0.014 32.593 32.500 0.130 0.000 0.742 219 K HN 0.357 nan 8.250 nan 0.000 0.458 220 D N 0.878 121.303 120.400 0.041 0.000 2.369 220 D HA 0.031 4.681 4.640 0.016 0.000 0.211 220 D C -0.323 175.909 176.300 -0.114 0.000 1.077 220 D CA 0.224 54.209 54.000 -0.024 0.000 0.842 220 D CB 0.597 41.379 40.800 -0.030 0.000 0.947 220 D HN 0.130 nan 8.370 nan 0.000 0.509 221 T N 1.407 115.846 114.554 -0.192 0.000 2.851 221 T HA 0.000 4.360 4.350 0.016 0.000 0.298 221 T C 0.132 174.559 174.700 -0.454 0.000 0.977 221 T CA -0.157 61.658 62.100 -0.475 0.000 1.126 221 T CB 1.551 69.860 68.868 -0.933 0.000 0.916 221 T HN -0.091 nan 8.240 nan 0.000 0.529 222 D N 2.147 122.319 120.400 -0.379 0.000 2.393 222 D HA 0.074 4.723 4.640 0.016 0.000 0.232 222 D C 0.146 176.244 176.300 -0.337 0.000 1.192 222 D CA -0.464 53.387 54.000 -0.248 0.000 0.882 222 D CB 0.361 41.083 40.800 -0.130 0.000 1.038 222 D HN 0.622 nan 8.370 nan 0.000 0.499 223 W N 2.745 123.878 121.300 -0.278 0.000 2.467 223 W HA -0.112 4.558 4.660 0.016 0.000 0.275 223 W C 2.263 178.498 176.519 -0.474 0.000 1.239 223 W CA -0.047 56.981 57.345 -0.529 0.000 1.266 223 W CB -0.053 28.698 29.460 -1.183 0.000 1.112 223 W HN 0.288 nan 8.180 nan 0.000 0.576 224 V N 1.231 121.089 119.914 -0.093 0.000 2.233 224 V HA -0.376 3.754 4.120 0.016 0.000 0.247 224 V C 2.116 178.368 176.094 0.264 0.000 1.050 224 V CA 2.196 64.623 62.300 0.212 0.000 1.010 224 V CB -1.002 30.918 31.823 0.163 0.000 0.637 224 V HN 0.182 nan 8.190 nan 0.000 0.444 225 N N 0.174 118.946 118.700 0.121 0.000 2.069 225 N HA -0.159 4.591 4.740 0.016 0.000 0.191 225 N C 1.897 177.481 175.510 0.124 0.000 1.031 225 N CA 2.096 55.211 53.050 0.108 0.000 0.852 225 N CB -0.888 37.619 38.487 0.033 0.000 1.018 225 N HN 0.488 nan 8.380 nan 0.000 0.423 226 T N 2.120 116.725 114.554 0.086 0.000 2.684 226 T HA -0.044 4.316 4.350 0.016 0.000 0.267 226 T C 1.885 176.764 174.700 0.299 0.000 1.036 226 T CA 0.710 62.924 62.100 0.191 0.000 1.148 226 T CB -0.057 68.829 68.868 0.030 0.000 0.863 226 T HN 0.102 nan 8.240 nan 0.000 0.436 227 I N 1.435 122.151 120.570 0.242 0.000 2.353 227 I HA -0.001 4.179 4.170 0.016 0.000 0.248 227 I C 2.889 178.878 176.117 -0.213 0.000 1.119 227 I CA 0.981 62.326 61.300 0.074 0.000 1.417 227 I CB -1.909 36.135 38.000 0.073 0.000 1.078 227 I HN 0.297 nan 8.210 nan 0.000 0.421 228 G N 1.306 110.057 108.800 -0.083 0.000 2.476 228 G HA2 -0.244 3.726 3.960 0.016 0.000 0.218 228 G HA3 -0.244 3.726 3.960 0.016 0.000 0.218 228 G C 1.776 176.703 174.900 0.045 0.000 1.164 228 G CA 0.446 45.591 45.100 0.075 0.000 0.768 228 G HN 0.296 nan 8.290 nan 0.000 0.560 229 L N -0.687 120.597 121.223 0.102 0.000 1.994 229 L HA -0.025 4.325 4.340 0.016 0.000 0.208 229 L C 2.608 179.518 176.870 0.067 0.000 1.071 229 L CA 1.880 56.805 54.840 0.142 0.000 0.745 229 L CB -0.561 41.664 42.059 0.276 0.000 0.892 229 L HN 0.276 nan 8.230 nan 0.000 0.431 230 F N 0.975 120.703 119.950 -0.371 0.000 2.063 230 F HA -0.312 4.225 4.527 0.017 0.000 0.298 230 F C 2.266 177.933 175.800 -0.223 0.000 1.109 230 F CA 1.963 59.490 58.000 -0.788 0.000 1.212 230 F CB -0.684 37.644 39.000 -1.121 0.000 0.973 230 F HN -0.002 nan 8.300 nan 0.000 0.480 231 L N -0.336 120.654 121.223 -0.388 0.000 2.093 231 L HA -0.184 4.166 4.340 0.016 0.000 0.208 231 L C 2.487 179.283 176.870 -0.124 0.000 1.085 231 L CA 1.680 56.322 54.840 -0.329 0.000 0.755 231 L CB -0.678 41.227 42.059 -0.257 0.000 0.904 231 L HN 0.133 nan 8.230 nan 0.000 0.435 232 K N 0.728 121.080 120.400 -0.079 0.000 2.007 232 K HA -0.192 4.138 4.320 0.016 0.000 0.206 232 K C 2.192 178.747 176.600 -0.075 0.000 1.047 232 K CA 1.361 57.625 56.287 -0.038 0.000 0.937 232 K CB -0.002 32.499 32.500 0.001 0.000 0.718 232 K HN -0.046 nan 8.250 nan 0.000 0.438 233 K N -0.680 119.670 120.400 -0.084 0.000 2.026 233 K HA -0.162 4.168 4.320 0.016 0.000 0.208 233 K C 1.857 178.239 176.600 -0.362 0.000 1.048 233 K CA 1.689 57.878 56.287 -0.163 0.000 0.929 233 K CB -0.051 32.410 32.500 -0.064 0.000 0.713 233 K HN 0.362 nan 8.250 nan 0.000 0.439 234 H N -2.281 116.575 119.070 -0.357 0.000 2.562 234 H HA 0.062 4.628 4.556 0.016 0.000 0.267 234 H C 0.517 175.250 175.328 -0.991 0.000 0.959 234 H CA 0.859 56.495 56.048 -0.686 0.000 1.204 234 H CB 0.585 29.824 29.762 -0.872 0.000 1.430 234 H HN 0.211 nan 8.280 nan 0.000 0.545 235 F N -0.990 118.867 119.950 -0.155 0.000 2.925 235 F HA 0.139 4.676 4.527 0.016 0.000 0.355 235 F C 0.736 176.478 175.800 -0.097 0.000 1.073 235 F CA -0.404 57.521 58.000 -0.125 0.000 1.127 235 F CB 0.277 39.165 39.000 -0.186 0.000 1.123 235 F HN -0.125 nan 8.300 nan 0.000 0.551 236 N N 1.849 120.563 118.700 0.024 0.000 2.727 236 N HA -0.207 4.543 4.740 0.016 0.000 0.249 236 N C -1.006 174.515 175.510 0.019 0.000 1.048 236 N CA 0.472 53.527 53.050 0.009 0.000 0.714 236 N CB -1.199 37.289 38.487 0.003 0.000 0.959 236 N HN 0.320 nan 8.380 nan 0.000 0.544 237 L N -0.214 121.021 121.223 0.020 0.000 2.331 237 L HA 0.449 4.798 4.340 0.016 0.000 0.275 237 L C 0.989 177.857 176.870 -0.003 0.000 1.022 237 L CA -0.858 53.973 54.840 -0.014 0.000 0.812 237 L CB 1.524 43.553 42.059 -0.049 0.000 1.257 237 L HN -0.030 nan 8.230 nan 0.000 0.435 238 T N 0.644 115.190 114.554 -0.014 0.000 2.930 238 T HA 0.063 4.423 4.350 0.016 0.000 0.306 238 T C -0.653 174.106 174.700 0.099 0.000 1.045 238 T CA 0.273 62.391 62.100 0.029 0.000 1.134 238 T CB 0.200 69.062 68.868 -0.010 0.000 0.961 238 T HN 0.221 nan 8.240 nan 0.000 0.545 239 Y N 3.641 123.934 120.300 -0.011 0.000 2.385 239 Y HA 0.385 4.945 4.550 0.016 0.000 0.341 239 Y C 0.163 176.078 175.900 0.025 0.000 0.965 239 Y CA -2.181 55.928 58.100 0.014 0.000 1.180 239 Y CB 0.256 38.747 38.460 0.051 0.000 1.139 239 Y HN 0.589 nan 8.280 nan 0.000 0.502 240 S N 6.356 122.105 115.700 0.081 0.000 2.399 240 S HA 0.305 4.784 4.470 0.016 0.000 0.301 240 S C 1.168 175.577 174.600 -0.317 0.000 1.093 240 S CA -0.618 57.528 58.200 -0.089 0.000 1.077 240 S CB 0.067 63.275 63.200 0.014 0.000 0.980 240 S HN 0.760 nan 8.310 nan 0.000 0.494 241 I N 1.323 121.531 120.570 -0.603 0.000 2.315 241 I HA -0.095 4.085 4.170 0.016 0.000 0.248 241 I C 0.154 175.958 176.117 -0.522 0.000 1.117 241 I CA 0.899 61.714 61.300 -0.809 0.000 1.404 241 I CB -0.157 37.418 38.000 -0.707 0.000 1.071 241 I HN 0.594 nan 8.210 nan 0.000 0.419 242 Y N 1.542 121.744 120.300 -0.163 0.000 2.404 242 Y HA 0.322 4.882 4.550 0.016 0.000 0.344 242 Y C 0.408 176.251 175.900 -0.095 0.000 0.995 242 Y CA -0.922 57.116 58.100 -0.103 0.000 1.201 242 Y CB 0.702 39.115 38.460 -0.077 0.000 1.151 242 Y HN 0.230 nan 8.280 nan 0.000 0.517 243 C N -0.162 119.121 119.300 -0.029 0.000 3.332 243 C HA 0.833 5.303 4.460 0.016 0.000 0.329 243 C C 0.478 175.419 174.990 -0.081 0.000 1.434 243 C CA -0.347 58.635 59.018 -0.059 0.000 1.314 243 C CB 1.246 28.931 27.740 -0.092 0.000 1.664 243 C HN 0.806 nan 8.230 nan 0.000 0.457 244 T N -1.474 113.026 114.554 -0.090 0.000 3.123 244 T HA 0.251 4.611 4.350 0.016 0.000 0.266 244 T C 1.092 175.720 174.700 -0.119 0.000 1.170 244 T CA 0.762 62.808 62.100 -0.091 0.000 0.978 244 T CB -0.322 68.505 68.868 -0.068 0.000 2.402 244 T HN 0.954 nan 8.240 nan 0.000 0.525 245 Q N 0.441 120.180 119.800 -0.102 0.000 2.291 245 Q HA 0.047 4.397 4.340 0.016 0.000 0.205 245 Q C 0.618 176.552 176.000 -0.110 0.000 0.970 245 Q CA 0.756 56.493 55.803 -0.110 0.000 0.876 245 Q CB -0.581 28.109 28.738 -0.081 0.000 0.935 245 Q HN 0.725 nan 8.270 nan 0.000 0.455 246 I N -2.457 118.048 120.570 -0.109 0.000 2.693 246 I HA 0.381 4.561 4.170 0.016 0.000 0.303 246 I C -0.381 175.628 176.117 -0.180 0.000 1.025 246 I CA -1.353 59.870 61.300 -0.129 0.000 1.086 246 I CB 1.489 39.415 38.000 -0.124 0.000 1.268 246 I HN -0.179 nan 8.210 nan 0.000 0.440 247 Q N 2.805 122.485 119.800 -0.199 0.000 2.364 247 Q HA -0.004 4.346 4.340 0.016 0.000 0.267 247 Q C 0.261 175.964 176.000 -0.494 0.000 0.999 247 Q CA 0.514 56.193 55.803 -0.206 0.000 0.886 247 Q CB 1.488 30.192 28.738 -0.058 0.000 1.243 247 Q HN 0.962 nan 8.270 nan 0.000 0.415 248 D N 1.454 121.680 120.400 -0.289 0.000 2.310 248 D HA -0.188 4.461 4.640 0.016 0.000 0.212 248 D C -0.148 175.986 176.300 -0.276 0.000 0.965 248 D CA 1.539 55.373 54.000 -0.276 0.000 0.879 248 D CB -0.154 40.595 40.800 -0.085 0.000 0.921 248 D HN 0.880 nan 8.370 nan 0.000 0.510 249 H N -2.254 116.814 119.070 -0.004 0.000 3.415 249 H HA -0.149 4.417 4.556 0.016 0.000 0.213 249 H C 0.191 175.429 175.328 -0.151 0.000 1.091 249 H CA 0.610 56.581 56.048 -0.127 0.000 1.182 249 H CB -1.822 27.842 29.762 -0.164 0.000 1.160 249 H HN 0.109 nan 8.280 nan 0.000 0.319 250 D N 0.299 120.732 120.400 0.054 0.000 2.182 250 D HA -0.143 4.507 4.640 0.016 0.000 0.201 250 D C 1.965 178.289 176.300 0.039 0.000 0.986 250 D CA 1.824 55.851 54.000 0.044 0.000 0.847 250 D CB -0.309 40.525 40.800 0.057 0.000 0.942 250 D HN 0.793 nan 8.370 nan 0.000 0.467 251 Y N -0.019 120.299 120.300 0.029 0.000 2.263 251 Y HA 0.033 4.592 4.550 0.016 0.000 0.292 251 Y C 2.105 178.013 175.900 0.012 0.000 1.130 251 Y CA 0.549 58.660 58.100 0.018 0.000 1.179 251 Y CB -0.796 37.676 38.460 0.021 0.000 0.998 251 Y HN -0.115 nan 8.280 nan 0.000 0.532 252 I N 0.490 120.529 120.570 -0.885 0.000 2.163 252 I HA -0.346 3.834 4.170 0.016 0.000 0.243 252 I C 2.418 178.394 176.117 -0.235 0.000 1.085 252 I CA 1.544 62.487 61.300 -0.594 0.000 1.347 252 I CB -0.798 36.840 38.000 -0.602 0.000 1.044 252 I HN 0.397 nan 8.210 nan 0.000 0.408 253 C N 0.503 119.715 119.300 -0.147 0.000 2.413 253 C HA -0.151 4.319 4.460 0.016 0.000 0.276 253 C C 2.685 177.648 174.990 -0.045 0.000 1.248 253 C CA 0.774 59.767 59.018 -0.042 0.000 1.742 253 C CB -1.126 26.612 27.740 -0.003 0.000 2.017 253 C HN 0.497 nan 8.230 nan 0.000 0.481 254 E N 0.603 120.781 120.200 -0.036 0.000 2.051 254 E HA -0.176 4.184 4.350 0.016 0.000 0.192 254 E C 2.127 178.693 176.600 -0.057 0.000 0.991 254 E CA 1.098 57.485 56.400 -0.021 0.000 0.799 254 E CB -0.231 29.482 29.700 0.022 0.000 0.748 254 E HN 0.626 nan 8.360 nan 0.000 0.449 255 L N 0.362 121.546 121.223 -0.064 0.000 1.989 255 L HA -0.255 4.095 4.340 0.016 0.000 0.211 255 L C 2.743 179.471 176.870 -0.237 0.000 1.071 255 L CA 1.069 55.850 54.840 -0.099 0.000 0.749 255 L CB -0.460 41.569 42.059 -0.049 0.000 0.890 255 L HN 0.304 nan 8.230 nan 0.000 0.431 256 C N -0.394 118.730 119.300 -0.293 0.000 2.425 256 C HA -0.155 4.315 4.460 0.016 0.000 0.277 256 C C 2.428 177.109 174.990 -0.514 0.000 1.280 256 C CA 0.406 59.050 59.018 -0.623 0.000 1.744 256 C CB -0.882 26.719 27.740 -0.233 0.000 1.989 256 C HN 0.547 nan 8.230 nan 0.000 0.491 257 D N 0.673 120.947 120.400 -0.210 0.000 2.117 257 D HA -0.058 4.592 4.640 0.016 0.000 0.197 257 D C 2.327 178.546 176.300 -0.136 0.000 0.987 257 D CA 1.822 55.753 54.000 -0.115 0.000 0.829 257 D CB -0.833 39.939 40.800 -0.047 0.000 0.961 257 D HN 0.549 nan 8.370 nan 0.000 0.460 258 G N 0.815 109.529 108.800 -0.144 0.000 2.459 258 G HA2 -0.217 3.753 3.960 0.016 0.000 0.217 258 G HA3 -0.217 3.753 3.960 0.016 0.000 0.217 258 G C 1.801 176.602 174.900 -0.165 0.000 1.183 258 G CA 0.450 45.477 45.100 -0.121 0.000 0.776 258 G HN 0.261 nan 8.290 nan 0.000 0.552 259 L N 0.765 121.840 121.223 -0.247 0.000 2.083 259 L HA -0.032 4.318 4.340 0.016 0.000 0.209 259 L C 3.374 180.197 176.870 -0.077 0.000 1.083 259 L CA 0.944 55.667 54.840 -0.194 0.000 0.752 259 L CB -0.333 41.523 42.059 -0.339 0.000 0.899 259 L HN 0.305 nan 8.230 nan 0.000 0.433 260 A N 0.064 122.805 122.820 -0.133 0.000 1.930 260 A HA -0.175 4.154 4.320 0.016 0.000 0.217 260 A C 2.408 179.980 177.584 -0.021 0.000 1.175 260 A CA 1.313 53.410 52.037 0.099 0.000 0.627 260 A CB -0.387 18.697 19.000 0.139 0.000 0.815 260 A HN 0.322 nan 8.150 nan 0.000 0.443 261 R N -0.558 119.857 120.500 -0.141 0.000 2.092 261 R HA -0.019 4.331 4.340 0.016 0.000 0.231 261 R C 2.504 178.454 176.300 -0.584 0.000 1.119 261 R CA 1.053 56.981 56.100 -0.287 0.000 0.970 261 R CB -0.452 29.691 30.300 -0.261 0.000 0.864 261 R HN 0.502 nan 8.270 nan 0.000 0.440 262 A N 1.942 124.424 122.820 -0.562 0.000 1.883 262 A HA -0.221 4.109 4.320 0.016 0.000 0.217 262 A C 1.735 179.265 177.584 -0.090 0.000 1.186 262 A CA 1.720 53.547 52.037 -0.350 0.000 0.624 262 A CB -0.526 18.402 19.000 -0.119 0.000 0.822 262 A HN 0.254 nan 8.150 nan 0.000 0.444 263 N N 0.197 118.908 118.700 0.018 0.000 2.149 263 N HA -0.107 4.643 4.740 0.016 0.000 0.188 263 N C 1.771 177.288 175.510 0.012 0.000 1.019 263 N CA 1.495 54.602 53.050 0.095 0.000 0.857 263 N CB -0.843 37.737 38.487 0.154 0.000 0.997 263 N HN 0.491 nan 8.380 nan 0.000 0.426 264 G N -0.305 108.483 108.800 -0.020 0.000 2.408 264 G HA2 -0.196 3.773 3.960 0.016 0.000 0.217 264 G HA3 -0.196 3.773 3.960 0.016 0.000 0.217 264 G C 1.589 176.513 174.900 0.039 0.000 1.150 264 G CA 1.254 46.347 45.100 -0.011 0.000 0.776 264 G HN 0.263 nan 8.290 nan 0.000 0.542 265 T N 1.352 115.946 114.554 0.067 0.000 2.746 265 T HA -0.029 4.331 4.350 0.016 0.000 0.267 265 T C 2.404 177.193 174.700 0.149 0.000 1.039 265 T CA 0.829 63.045 62.100 0.193 0.000 1.142 265 T CB -0.172 68.876 68.868 0.301 0.000 0.866 265 T HN 0.156 nan 8.240 nan 0.000 0.444 266 L N 0.123 121.386 121.223 0.068 0.000 2.093 266 L HA 0.021 4.371 4.340 0.016 0.000 0.208 266 L C 2.380 179.250 176.870 -0.001 0.000 1.085 266 L CA 0.929 55.780 54.840 0.019 0.000 0.755 266 L CB -0.549 41.545 42.059 0.058 0.000 0.904 266 L HN 0.261 nan 8.230 nan 0.000 0.435 267 I N 0.064 120.624 120.570 -0.015 0.000 2.208 267 I HA -0.332 3.848 4.170 0.016 0.000 0.245 267 I C 2.254 178.369 176.117 -0.003 0.000 1.097 267 I CA 1.509 62.777 61.300 -0.054 0.000 1.363 267 I CB -0.310 37.590 38.000 -0.167 0.000 1.051 267 I HN 0.283 nan 8.210 nan 0.000 0.413 268 D N 0.809 121.241 120.400 0.053 0.000 2.104 268 D HA -0.212 4.438 4.640 0.016 0.000 0.194 268 D C 2.026 178.366 176.300 0.067 0.000 0.994 268 D CA 1.212 55.292 54.000 0.134 0.000 0.830 268 D CB -0.069 40.903 40.800 0.287 0.000 0.959 268 D HN 0.178 nan 8.370 nan 0.000 0.452 269 L N 0.075 121.169 121.223 -0.216 0.000 1.994 269 L HA -0.152 4.198 4.340 0.016 0.000 0.208 269 L C 2.403 179.133 176.870 -0.234 0.000 1.071 269 L CA 1.713 56.136 54.840 -0.694 0.000 0.745 269 L CB -0.839 40.685 42.059 -0.892 0.000 0.892 269 L HN 0.175 nan 8.230 nan 0.000 0.431 270 C N -1.329 117.947 119.300 -0.041 0.000 2.398 270 C HA -0.185 4.284 4.460 0.016 0.000 0.276 270 C C 2.740 177.760 174.990 0.049 0.000 1.222 270 C CA 1.132 60.221 59.018 0.119 0.000 1.746 270 C CB -1.005 26.845 27.740 0.183 0.000 2.039 270 C HN 0.539 nan 8.230 nan 0.000 0.470 271 V N 0.804 120.723 119.914 0.009 0.000 2.358 271 V HA -0.177 3.953 4.120 0.016 0.000 0.246 271 V C 2.086 178.186 176.094 0.011 0.000 1.047 271 V CA 2.238 64.530 62.300 -0.014 0.000 1.035 271 V CB -0.698 31.091 31.823 -0.056 0.000 0.658 271 V HN 0.462 nan 8.190 nan 0.000 0.452 272 D N 0.095 120.483 120.400 -0.021 0.000 2.097 272 D HA -0.114 4.536 4.640 0.016 0.000 0.195 272 D C 2.079 178.279 176.300 -0.167 0.000 0.989 272 D CA 1.323 55.252 54.000 -0.117 0.000 0.827 272 D CB -0.224 40.631 40.800 0.093 0.000 0.966 272 D HN 0.359 nan 8.370 nan 0.000 0.456 273 I N -0.380 120.166 120.570 -0.040 0.000 2.163 273 I HA -0.253 3.927 4.170 0.016 0.000 0.243 273 I C 2.277 178.342 176.117 -0.086 0.000 1.085 273 I CA 0.889 62.133 61.300 -0.093 0.000 1.347 273 I CB -0.212 37.408 38.000 -0.632 0.000 1.044 273 I HN 0.159 nan 8.210 nan 0.000 0.408 274 W N 1.487 122.647 121.300 -0.234 0.000 2.304 274 W HA -0.288 4.385 4.660 0.022 0.000 0.315 274 W C 2.306 178.771 176.519 -0.090 0.000 1.233 274 W CA 1.786 59.069 57.345 -0.104 0.000 1.261 274 W CB -0.232 29.202 29.460 -0.042 0.000 1.150 274 W HN 0.025 nan 8.180 nan 0.000 0.494 275 L N -1.284 120.086 121.223 0.244 0.000 2.044 275 L HA -0.255 4.095 4.340 0.016 0.000 0.205 275 L C 2.366 179.206 176.870 -0.050 0.000 1.075 275 L CA 1.213 56.110 54.840 0.096 0.000 0.747 275 L CB -1.299 40.742 42.059 -0.030 0.000 0.903 275 L HN -0.011 nan 8.230 nan 0.000 0.435 276 Y N 0.103 120.421 120.300 0.030 0.000 2.114 276 Y HA -0.274 4.279 4.550 0.004 0.000 0.282 276 Y C 2.474 178.312 175.900 -0.103 0.000 1.165 276 Y CA 1.242 59.323 58.100 -0.032 0.000 1.148 276 Y CB -0.745 37.699 38.460 -0.026 0.000 0.972 276 Y HN 0.079 nan 8.280 nan 0.000 0.504 277 I N -1.375 119.202 120.570 0.012 0.000 2.286 277 I HA -0.312 3.867 4.170 0.016 0.000 0.248 277 I C 2.624 178.647 176.117 -0.157 0.000 1.115 277 I CA 1.619 62.861 61.300 -0.098 0.000 1.392 277 I CB -0.475 37.442 38.000 -0.138 0.000 1.065 277 I HN 0.133 nan 8.210 nan 0.000 0.418 278 S N 0.897 116.461 115.700 -0.225 0.000 2.399 278 S HA -0.126 4.353 4.470 0.016 0.000 0.231 278 S C 1.604 176.135 174.600 -0.116 0.000 1.022 278 S CA 1.394 59.435 58.200 -0.264 0.000 0.983 278 S CB -0.222 62.780 63.200 -0.331 0.000 0.803 278 S HN 0.417 nan 8.310 nan 0.000 0.480 279 N N 1.693 120.364 118.700 -0.048 0.000 2.398 279 N HA 0.136 4.886 4.740 0.016 0.000 0.188 279 N C -0.017 175.486 175.510 -0.012 0.000 1.122 279 N CA 0.175 53.222 53.050 -0.004 0.000 0.866 279 N CB -0.232 38.285 38.487 0.051 0.000 0.970 279 N HN 0.328 nan 8.380 nan 0.000 0.462 280 N N -0.613 118.063 118.700 -0.041 0.000 2.818 280 N HA -0.147 4.603 4.740 0.016 0.000 0.250 280 N C 0.218 175.690 175.510 -0.063 0.000 1.108 280 N CA 0.372 53.391 53.050 -0.052 0.000 0.745 280 N CB -1.502 36.961 38.487 -0.040 0.000 1.104 280 N HN 0.285 nan 8.380 nan 0.000 0.557 281 L N -1.541 119.643 121.223 -0.065 0.000 2.513 281 L HA 0.296 4.646 4.340 0.016 0.000 0.222 281 L C 0.627 177.351 176.870 -0.243 0.000 1.096 281 L CA 0.514 55.280 54.840 -0.123 0.000 0.857 281 L CB 0.147 42.161 42.059 -0.076 0.000 1.026 281 L HN 0.062 nan 8.230 nan 0.000 0.469 282 L N 0.272 121.368 121.223 -0.211 0.000 2.341 282 L HA 0.494 4.844 4.340 0.016 0.000 0.267 282 L C -0.707 176.069 176.870 -0.156 0.000 1.009 282 L CA -0.739 53.939 54.840 -0.270 0.000 0.819 282 L CB 2.195 44.075 42.059 -0.298 0.000 1.323 282 L HN -0.001 nan 8.230 nan 0.000 0.425 283 K N 1.507 121.826 120.400 -0.136 0.000 2.385 283 K HA 0.769 5.099 4.320 0.016 0.000 0.248 283 K C -1.484 175.096 176.600 -0.033 0.000 0.955 283 K CA -0.862 55.380 56.287 -0.075 0.000 0.816 283 K CB 2.206 34.664 32.500 -0.070 0.000 1.250 283 K HN 0.358 nan 8.250 nan 0.000 0.434 284 L N 1.880 123.102 121.223 -0.002 0.000 2.272 284 L HA 0.474 4.824 4.340 0.016 0.000 0.289 284 L C 0.428 177.313 176.870 0.025 0.000 1.032 284 L CA -0.445 54.418 54.840 0.039 0.000 0.810 284 L CB 1.273 43.373 42.059 0.068 0.000 1.205 284 L HN 0.933 nan 8.230 nan 0.000 0.422 298 H N -0.095 118.974 119.070 -0.002 0.000 2.542 298 H HA 0.275 4.839 4.556 0.013 0.000 0.283 298 H C 0.396 175.719 175.328 -0.009 0.000 1.059 298 H CA -0.552 55.494 56.048 -0.005 0.000 1.162 298 H CB 0.991 30.750 29.762 -0.006 0.000 1.539 298 H HN -0.087 nan 8.280 nan 0.000 0.543 299 K N 2.378 122.835 120.400 0.096 0.000 2.383 299 K HA 0.164 4.494 4.320 0.016 0.000 0.286 299 K C -0.913 175.709 176.600 0.035 0.000 1.051 299 K CA -0.203 56.111 56.287 0.044 0.000 0.974 299 K CB 0.743 33.257 32.500 0.023 0.000 0.968 299 K HN 0.036 nan 8.250 nan 0.000 0.475 300 V N 6.173 126.096 119.914 0.015 0.000 2.443 300 V HA 0.431 4.561 4.120 0.016 0.000 0.293 300 V C -1.476 174.615 176.094 -0.005 0.000 1.021 300 V CA -0.804 61.503 62.300 0.012 0.000 0.848 300 V CB 1.374 33.203 31.823 0.010 0.000 0.998 300 V HN 0.893 nan 8.190 nan 0.000 0.424 301 N N 7.931 126.638 118.700 0.011 0.000 2.473 301 N HA 0.519 5.269 4.740 0.016 0.000 0.291 301 N C -2.501 173.041 175.510 0.053 0.000 1.083 301 N CA -1.558 51.495 53.050 0.006 0.000 0.951 301 N CB 1.857 40.362 38.487 0.030 0.000 1.164 301 N HN 0.512 nan 8.380 nan 0.000 0.480 302 P HA 0.107 nan 4.420 nan 0.000 0.225 302 P C 1.109 178.573 177.300 0.273 0.000 1.768 302 P CA -0.100 63.129 63.100 0.215 0.000 0.943 302 P CB -0.568 31.247 31.700 0.190 0.000 1.936 303 I N -2.500 118.172 120.570 0.170 0.000 2.361 303 I HA -0.161 4.019 4.170 0.016 0.000 0.251 303 I C 1.375 177.556 176.117 0.106 0.000 1.133 303 I CA 1.333 62.720 61.300 0.145 0.000 1.413 303 I CB -0.698 37.362 38.000 0.100 0.000 1.073 303 I HN -0.141 nan 8.210 nan 0.000 0.424 304 D N 1.522 121.938 120.400 0.026 0.000 2.123 304 D HA -0.178 4.472 4.640 0.016 0.000 0.196 304 D C 2.060 178.248 176.300 -0.187 0.000 0.992 304 D CA 1.708 55.624 54.000 -0.139 0.000 0.833 304 D CB -0.349 40.259 40.800 -0.320 0.000 0.954 304 D HN 0.480 nan 8.370 nan 0.000 0.455 305 F N 1.539 121.550 119.950 0.101 0.000 2.259 305 F HA -0.018 4.523 4.527 0.022 0.000 0.298 305 F C 2.469 178.337 175.800 0.114 0.000 1.088 305 F CA 0.662 58.727 58.000 0.109 0.000 1.358 305 F CB -0.312 38.774 39.000 0.145 0.000 1.040 305 F HN -0.071 nan 8.300 nan 0.000 0.505 306 E N 0.162 120.549 120.200 0.312 0.000 2.047 306 E HA -0.169 4.190 4.350 0.016 0.000 0.191 306 E C 1.902 178.582 176.600 0.133 0.000 0.987 306 E CA 1.090 57.627 56.400 0.229 0.000 0.799 306 E CB -0.279 29.581 29.700 0.267 0.000 0.752 306 E HN 0.341 nan 8.360 nan 0.000 0.449 307 N N 1.084 119.844 118.700 0.100 0.000 2.104 307 N HA -0.158 4.591 4.740 0.016 0.000 0.190 307 N C 1.802 177.321 175.510 0.015 0.000 1.024 307 N CA 1.378 54.461 53.050 0.055 0.000 0.853 307 N CB -0.381 38.124 38.487 0.030 0.000 1.008 307 N HN 0.129 nan 8.380 nan 0.000 0.424 308 A N 1.231 124.055 122.820 0.005 0.000 1.902 308 A HA -0.195 4.135 4.320 0.016 0.000 0.217 308 A C 2.167 179.759 177.584 0.014 0.000 1.181 308 A CA 1.708 53.742 52.037 -0.005 0.000 0.623 308 A CB -0.680 18.323 19.000 0.004 0.000 0.818 308 A HN 0.457 nan 8.150 nan 0.000 0.443 309 E N -0.507 119.724 120.200 0.051 0.000 2.049 309 E HA -0.181 4.179 4.350 0.016 0.000 0.198 309 E C 2.086 178.724 176.600 0.063 0.000 1.007 309 E CA 1.427 57.845 56.400 0.029 0.000 0.809 309 E CB -0.531 29.213 29.700 0.073 0.000 0.749 309 E HN 0.491 nan 8.360 nan 0.000 0.450 310 G N 0.860 109.724 108.800 0.106 0.000 2.446 310 G HA2 -0.288 3.682 3.960 0.016 0.000 0.217 310 G HA3 -0.288 3.682 3.960 0.016 0.000 0.217 310 G C 1.521 176.453 174.900 0.054 0.000 1.168 310 G CA 0.884 46.053 45.100 0.115 0.000 0.771 310 G HN 0.233 nan 8.290 nan 0.000 0.551 311 N N 0.325 119.032 118.700 0.011 0.000 2.381 311 N HA 0.005 4.755 4.740 0.016 0.000 0.182 311 N C 2.256 177.729 175.510 -0.061 0.000 1.025 311 N CA 0.517 53.559 53.050 -0.013 0.000 0.888 311 N CB -0.072 38.395 38.487 -0.034 0.000 0.965 311 N HN 0.310 nan 8.380 nan 0.000 0.438 312 L N 0.180 121.357 121.223 -0.077 0.000 2.109 312 L HA -0.099 4.251 4.340 0.016 0.000 0.207 312 L C 2.230 179.014 176.870 -0.143 0.000 1.086 312 L CA 0.858 55.632 54.840 -0.111 0.000 0.760 312 L CB -0.477 41.514 42.059 -0.115 0.000 0.910 312 L HN 0.221 nan 8.230 nan 0.000 0.437 313 H N 0.026 119.053 119.070 -0.072 0.000 2.353 313 H HA -0.113 4.453 4.556 0.015 0.000 0.300 313 H C 2.392 177.618 175.328 -0.169 0.000 1.090 313 H CA 1.746 57.734 56.048 -0.099 0.000 1.327 313 H CB -0.075 29.633 29.762 -0.091 0.000 1.383 313 H HN 0.341 nan 8.280 nan 0.000 0.508 314 I N 0.592 121.098 120.570 -0.106 0.000 2.202 314 I HA -0.220 3.959 4.170 0.016 0.000 0.242 314 I C 2.892 178.835 176.117 -0.291 0.000 1.091 314 I CA 0.942 62.063 61.300 -0.298 0.000 1.368 314 I CB -0.380 37.277 38.000 -0.571 0.000 1.058 314 I HN 0.127 nan 8.210 nan 0.000 0.410 315 A N 1.198 123.848 122.820 -0.283 0.000 1.892 315 A HA -0.269 4.061 4.320 0.016 0.000 0.218 315 A C 2.043 179.236 177.584 -0.653 0.000 1.188 315 A CA 2.408 54.181 52.037 -0.440 0.000 0.631 315 A CB -0.821 17.970 19.000 -0.348 0.000 0.822 315 A HN 0.431 nan 8.150 nan 0.000 0.447 316 N N 0.092 118.617 118.700 -0.292 0.000 2.309 316 N HA -0.009 4.741 4.740 0.016 0.000 0.182 316 N C 1.752 177.179 175.510 -0.139 0.000 1.018 316 N CA 1.288 54.276 53.050 -0.103 0.000 0.876 316 N CB -0.536 37.961 38.487 0.017 0.000 0.972 316 N HN 0.497 nan 8.380 nan 0.000 0.434 317 A N 0.264 122.955 122.820 -0.216 0.000 1.877 317 A HA -0.101 4.229 4.320 0.016 0.000 0.216 317 A C 1.987 179.316 177.584 -0.425 0.000 1.186 317 A CA 1.047 52.906 52.037 -0.296 0.000 0.620 317 A CB -0.980 17.802 19.000 -0.363 0.000 0.822 317 A HN 0.212 nan 8.150 nan 0.000 0.443 318 F N -1.169 118.456 119.950 -0.541 0.000 2.102 318 F HA -0.158 4.379 4.527 0.016 0.000 0.298 318 F C 2.121 177.333 175.800 -0.981 0.000 1.105 318 F CA 1.493 58.997 58.000 -0.828 0.000 1.239 318 F CB -0.491 38.001 39.000 -0.846 0.000 0.991 318 F HN 0.217 nan 8.300 nan 0.000 0.474 319 F N 0.473 120.228 119.950 -0.325 0.000 2.186 319 F HA -0.127 4.410 4.527 0.016 0.000 0.299 319 F C 2.193 177.911 175.800 -0.136 0.000 1.090 319 F CA 1.007 58.898 58.000 -0.183 0.000 1.307 319 F CB -1.279 37.704 39.000 -0.029 0.000 1.019 319 F HN -0.128 nan 8.300 nan 0.000 0.489 320 K N -0.046 120.372 120.400 0.030 0.000 2.097 320 K HA -0.156 4.174 4.320 0.016 0.000 0.205 320 K C 2.010 178.582 176.600 -0.047 0.000 1.050 320 K CA 1.012 57.296 56.287 -0.005 0.000 0.938 320 K CB -0.564 31.911 32.500 -0.042 0.000 0.718 320 K HN 0.123 nan 8.250 nan 0.000 0.442 321 L N 0.527 121.653 121.223 -0.161 0.000 1.989 321 L HA -0.185 4.165 4.340 0.016 0.000 0.211 321 L C 1.776 178.671 176.870 0.042 0.000 1.071 321 L CA 1.827 56.584 54.840 -0.139 0.000 0.749 321 L CB -0.578 41.308 42.059 -0.289 0.000 0.890 321 L HN 0.020 nan 8.230 nan 0.000 0.431 322 F N 0.529 120.513 119.950 0.057 0.000 2.065 322 F HA -0.219 4.318 4.527 0.017 0.000 0.298 322 F C 3.010 178.813 175.800 0.005 0.000 1.112 322 F CA 1.410 59.428 58.000 0.030 0.000 1.212 322 F CB -1.953 37.088 39.000 0.068 0.000 0.975 322 F HN 0.407 nan 8.300 nan 0.000 0.476 323 S N -0.760 115.062 115.700 0.205 0.000 2.474 323 S HA -0.105 4.374 4.470 0.016 0.000 0.235 323 S C 1.933 176.574 174.600 0.068 0.000 0.997 323 S CA 0.940 59.205 58.200 0.108 0.000 0.949 323 S CB -0.753 62.493 63.200 0.077 0.000 0.766 323 S HN 0.428 nan 8.310 nan 0.000 0.517 324 S N 1.058 116.794 115.700 0.061 0.000 2.475 324 S HA 0.240 4.720 4.470 0.016 0.000 0.224 324 S C 1.714 176.336 174.600 0.036 0.000 1.042 324 S CA -0.296 57.925 58.200 0.034 0.000 0.935 324 S CB -0.072 63.135 63.200 0.011 0.000 0.801 324 S HN 0.329 nan 8.310 nan 0.000 0.509 325 K N 1.673 122.105 120.400 0.053 0.000 2.202 325 K HA 0.386 4.716 4.320 0.016 0.000 0.201 325 K C 2.080 178.708 176.600 0.047 0.000 1.051 325 K CA 0.356 56.670 56.287 0.045 0.000 0.977 325 K CB -0.984 31.542 32.500 0.044 0.000 0.792 325 K HN 0.340 nan 8.250 nan 0.000 0.469 326 L N 1.399 122.654 121.223 0.054 0.000 2.081 326 L HA -0.158 4.192 4.340 0.016 0.000 0.212 326 L C -0.645 176.282 176.870 0.095 0.000 1.080 326 L CA 1.423 56.285 54.840 0.036 0.000 0.754 326 L CB -1.604 40.432 42.059 -0.038 0.000 0.893 326 L HN 0.075 nan 8.230 nan 0.000 0.433 327 P HA -0.093 nan 4.420 nan 0.000 0.221 327 P C 0.328 177.652 177.300 0.039 0.000 1.145 327 P CA 1.120 64.250 63.100 0.050 0.000 0.795 327 P CB -0.212 31.508 31.700 0.033 0.000 0.775 328 T N -3.530 111.047 114.554 0.038 0.000 2.771 328 T HA 0.605 4.965 4.350 0.016 0.000 0.281 328 T C -0.330 174.388 174.700 0.030 0.000 0.982 328 T CA -0.717 61.398 62.100 0.025 0.000 0.978 328 T CB 1.260 70.138 68.868 0.016 0.000 0.930 328 T HN -0.236 nan 8.240 nan 0.000 0.447 329 S N 2.349 118.061 115.700 0.020 0.000 2.720 329 S HA 0.395 4.875 4.470 0.016 0.000 0.278 329 S C -0.375 174.227 174.600 0.003 0.000 1.172 329 S CA -0.873 57.337 58.200 0.017 0.000 1.019 329 S CB 0.776 63.989 63.200 0.022 0.000 1.049 329 S HN 0.741 nan 8.310 nan 0.000 0.483 330 R N 3.895 124.396 120.500 0.001 0.000 2.449 330 R HA 0.373 4.723 4.340 0.016 0.000 0.296 330 R C 0.785 177.081 176.300 -0.007 0.000 1.047 330 R CA 0.163 56.262 56.100 -0.003 0.000 1.018 330 R CB -0.046 30.252 30.300 -0.003 0.000 0.962 330 R HN 0.766 nan 8.270 nan 0.000 0.428 331 L N 1.484 122.702 121.223 -0.009 0.000 6.223 331 L HA -0.460 3.890 4.340 0.016 0.000 0.053 331 L C 1.216 178.075 176.870 -0.018 0.000 2.244 331 L CA 1.148 55.981 54.840 -0.012 0.000 1.647 331 L CB -0.969 41.083 42.059 -0.011 0.000 2.769 331 L HN 0.545 nan 8.230 nan 0.000 1.016 332 Q N 0.825 120.612 119.800 -0.022 0.000 2.403 332 Q HA 0.150 4.500 4.340 0.016 0.000 0.203 332 Q C -0.409 175.570 176.000 -0.035 0.000 0.932 332 Q CA 0.979 56.763 55.803 -0.032 0.000 0.945 332 Q CB 0.321 29.038 28.738 -0.036 0.000 1.045 332 Q HN 0.481 nan 8.270 nan 0.000 0.511 333 R N -1.814 118.671 120.500 -0.024 0.000 4.562 333 R HA 0.175 4.525 4.340 0.016 0.000 0.256 333 R C -2.189 174.106 176.300 -0.009 0.000 0.950 333 R CA -0.563 55.527 56.100 -0.017 0.000 1.135 333 R CB -0.741 29.546 30.300 -0.022 0.000 1.264 333 R HN 0.001 nan 8.270 nan 0.000 0.624 334 D N 1.379 121.779 120.400 -0.001 0.000 2.299 334 D HA 0.395 5.045 4.640 0.016 0.000 0.243 334 D C 0.161 176.464 176.300 0.005 0.000 0.982 334 D CA -1.087 52.914 54.000 0.001 0.000 0.924 334 D CB 1.350 42.151 40.800 0.002 0.000 1.238 334 D HN 0.449 nan 8.370 nan 0.000 0.484 335 L N 1.415 122.640 121.223 0.003 0.000 2.554 335 L HA 0.050 4.400 4.340 0.016 0.000 0.226 335 L C 1.862 178.732 176.870 0.001 0.000 1.137 335 L CA 1.253 56.094 54.840 0.003 0.000 0.863 335 L CB -0.798 41.263 42.059 0.003 0.000 0.985 335 L HN 0.660 nan 8.230 nan 0.000 0.451 336 S N -0.414 115.287 115.700 0.002 0.000 2.420 336 S HA -0.246 4.234 4.470 0.016 0.000 0.237 336 S C 1.774 176.367 174.600 -0.012 0.000 1.023 336 S CA 1.207 59.407 58.200 0.000 0.000 0.991 336 S CB -0.835 62.367 63.200 0.003 0.000 0.792 336 S HN 0.718 nan 8.310 nan 0.000 0.488 337 D N 1.845 122.234 120.400 -0.018 0.000 2.182 337 D HA -0.133 4.517 4.640 0.016 0.000 0.201 337 D C 1.961 178.181 176.300 -0.135 0.000 0.986 337 D CA 1.523 55.481 54.000 -0.071 0.000 0.847 337 D CB -0.935 39.862 40.800 -0.004 0.000 0.942 337 D HN 0.549 nan 8.370 nan 0.000 0.467 338 S N -0.243 115.410 115.700 -0.079 0.000 2.387 338 S HA -0.107 4.373 4.470 0.016 0.000 0.226 338 S C 1.856 176.430 174.600 -0.044 0.000 1.026 338 S CA 1.713 59.863 58.200 -0.083 0.000 0.972 338 S CB -0.668 62.517 63.200 -0.026 0.000 0.814 338 S HN 0.454 nan 8.310 nan 0.000 0.477 339 T N 1.205 115.753 114.554 -0.010 0.000 2.821 339 T HA 0.012 4.372 4.350 0.016 0.000 0.267 339 T C 1.844 176.569 174.700 0.041 0.000 1.046 339 T CA 1.256 63.373 62.100 0.027 0.000 1.139 339 T CB -0.597 68.292 68.868 0.035 0.000 0.871 339 T HN 0.263 nan 8.240 nan 0.000 0.454 340 V N 1.814 121.738 119.914 0.015 0.000 2.270 340 V HA -0.082 4.048 4.120 0.016 0.000 0.245 340 V C 2.561 178.641 176.094 -0.023 0.000 1.043 340 V CA 1.390 63.733 62.300 0.071 0.000 1.014 340 V CB -0.820 31.040 31.823 0.061 0.000 0.645 340 V HN 0.403 nan 8.190 nan 0.000 0.447 341 L N -0.458 120.628 121.223 -0.229 0.000 2.261 341 L HA -0.173 4.177 4.340 0.016 0.000 0.216 341 L C 2.601 179.390 176.870 -0.134 0.000 1.114 341 L CA 1.379 55.978 54.840 -0.402 0.000 0.777 341 L CB -0.566 41.109 42.059 -0.640 0.000 0.910 341 L HN 0.234 nan 8.230 nan 0.000 0.440 342 R N -0.052 120.463 120.500 0.025 0.000 2.328 342 R HA -0.088 4.262 4.340 0.016 0.000 0.207 342 R C 1.090 177.458 176.300 0.114 0.000 1.056 342 R CA 0.851 57.042 56.100 0.153 0.000 1.016 342 R CB -0.241 30.142 30.300 0.138 0.000 0.872 342 R HN 0.480 nan 8.270 nan 0.000 0.471 343 N N -0.275 118.491 118.700 0.110 0.000 2.236 343 N HA 0.001 4.750 4.740 0.016 0.000 0.196 343 N C 1.101 176.655 175.510 0.072 0.000 1.114 343 N CA -0.133 53.015 53.050 0.164 0.000 0.859 343 N CB 0.305 39.072 38.487 0.466 0.000 0.982 343 N HN 0.037 nan 8.380 nan 0.000 0.493 344 I N 1.053 121.546 120.570 -0.128 0.000 2.208 344 I HA -0.119 4.061 4.170 0.016 0.000 0.245 344 I C 2.134 177.943 176.117 -0.513 0.000 1.097 344 I CA 1.225 62.352 61.300 -0.288 0.000 1.363 344 I CB -0.762 36.959 38.000 -0.465 0.000 1.051 344 I HN 0.173 nan 8.210 nan 0.000 0.413 345 G N -0.725 107.640 108.800 -0.724 0.000 2.491 345 G HA2 -0.310 3.660 3.960 0.016 0.000 0.218 345 G HA3 -0.310 3.660 3.960 0.016 0.000 0.218 345 G C 1.704 176.414 174.900 -0.317 0.000 1.180 345 G CA 1.148 45.911 45.100 -0.563 0.000 0.774 345 G HN 0.479 nan 8.290 nan 0.000 0.562 346 S N 0.918 116.432 115.700 -0.310 0.000 2.353 346 S HA -0.214 4.266 4.470 0.016 0.000 0.222 346 S C 2.785 177.062 174.600 -0.539 0.000 1.035 346 S CA 2.025 59.975 58.200 -0.418 0.000 1.025 346 S CB -0.561 62.383 63.200 -0.426 0.000 0.902 346 S HN 0.732 nan 8.310 nan 0.000 0.440 347 S N 2.191 117.466 115.700 -0.709 0.000 2.365 347 S HA -0.094 4.386 4.470 0.016 0.000 0.225 347 S C 1.805 176.243 174.600 -0.270 0.000 1.039 347 S CA 1.275 59.116 58.200 -0.598 0.000 1.033 347 S CB -0.789 62.227 63.200 -0.308 0.000 0.887 347 S HN 0.476 nan 8.310 nan 0.000 0.447 348 L N 0.993 122.118 121.223 -0.164 0.000 2.313 348 L HA 0.129 4.479 4.340 0.016 0.000 0.214 348 L C 3.110 179.896 176.870 -0.139 0.000 1.119 348 L CA 0.742 55.540 54.840 -0.070 0.000 0.809 348 L CB -0.736 41.297 42.059 -0.042 0.000 0.933 348 L HN 0.499 nan 8.230 nan 0.000 0.449 349 A N -0.379 122.315 122.820 -0.209 0.000 1.898 349 A HA -0.205 4.125 4.320 0.016 0.000 0.216 349 A C 1.986 179.376 177.584 -0.324 0.000 1.181 349 A CA 1.254 53.137 52.037 -0.257 0.000 0.620 349 A CB -0.701 18.103 19.000 -0.326 0.000 0.819 349 A HN 0.317 nan 8.150 nan 0.000 0.442 350 Y N -0.337 119.811 120.300 -0.253 0.000 2.224 350 Y HA -0.256 4.303 4.550 0.016 0.000 0.289 350 Y C 2.871 178.564 175.900 -0.345 0.000 1.146 350 Y CA 0.969 58.910 58.100 -0.265 0.000 1.182 350 Y CB -1.123 37.199 38.460 -0.231 0.000 0.983 350 Y HN 0.380 nan 8.280 nan 0.000 0.524 351 C N -0.667 118.479 119.300 -0.257 0.000 2.413 351 C HA -0.209 4.260 4.460 0.016 0.000 0.277 351 C C 2.793 177.247 174.990 -0.894 0.000 1.228 351 C CA 0.999 59.643 59.018 -0.623 0.000 1.731 351 C CB -1.347 26.128 27.740 -0.442 0.000 2.042 351 C HN 0.544 nan 8.230 nan 0.000 0.468 352 L N 0.586 121.530 121.223 -0.466 0.000 2.056 352 L HA -0.020 4.329 4.340 0.016 0.000 0.207 352 L C 2.206 178.952 176.870 -0.206 0.000 1.078 352 L CA 1.662 56.339 54.840 -0.273 0.000 0.749 352 L CB -0.597 41.398 42.059 -0.106 0.000 0.901 352 L HN 0.322 nan 8.230 nan 0.000 0.433 353 I N -0.444 119.983 120.570 -0.238 0.000 2.151 353 I HA -0.373 3.807 4.170 0.016 0.000 0.243 353 I C 2.533 178.524 176.117 -0.211 0.000 1.080 353 I CA 1.470 62.618 61.300 -0.253 0.000 1.339 353 I CB -0.634 37.119 38.000 -0.411 0.000 1.039 353 I HN 0.362 nan 8.210 nan 0.000 0.409 354 A N -0.095 122.594 122.820 -0.218 0.000 1.897 354 A HA -0.172 4.157 4.320 0.016 0.000 0.215 354 A C 2.138 179.744 177.584 0.036 0.000 1.181 354 A CA 1.197 53.167 52.037 -0.112 0.000 0.620 354 A CB -0.770 18.168 19.000 -0.103 0.000 0.821 354 A HN 0.371 nan 8.150 nan 0.000 0.443 355 Y N 0.549 120.825 120.300 -0.041 0.000 2.224 355 Y HA -0.106 4.453 4.550 0.016 0.000 0.289 355 Y C 2.209 178.087 175.900 -0.038 0.000 1.146 355 Y CA 1.046 59.131 58.100 -0.025 0.000 1.182 355 Y CB -0.727 37.731 38.460 -0.002 0.000 0.983 355 Y HN 0.320 nan 8.280 nan 0.000 0.524 356 K N -0.455 120.002 120.400 0.096 0.000 2.148 356 K HA -0.082 4.248 4.320 0.016 0.000 0.204 356 K C 2.237 178.824 176.600 -0.022 0.000 1.050 356 K CA 1.343 57.648 56.287 0.030 0.000 0.942 356 K CB -0.154 32.349 32.500 0.004 0.000 0.724 356 K HN 0.098 nan 8.250 nan 0.000 0.446 357 S N 0.580 116.247 115.700 -0.055 0.000 2.387 357 S HA -0.073 4.407 4.470 0.016 0.000 0.226 357 S C 2.079 176.555 174.600 -0.206 0.000 1.026 357 S CA 0.776 58.906 58.200 -0.118 0.000 0.972 357 S CB -0.060 63.069 63.200 -0.119 0.000 0.814 357 S HN 0.021 nan 8.310 nan 0.000 0.477 358 V N 2.262 122.097 119.914 -0.132 0.000 2.287 358 V HA -0.186 3.944 4.120 0.016 0.000 0.248 358 V C 2.208 178.227 176.094 -0.126 0.000 1.053 358 V CA 1.580 63.786 62.300 -0.156 0.000 1.027 358 V CB -0.727 31.111 31.823 0.026 0.000 0.646 358 V HN 0.382 nan 8.190 nan 0.000 0.447 359 L N -0.567 120.632 121.223 -0.039 0.000 1.989 359 L HA -0.231 4.119 4.340 0.016 0.000 0.211 359 L C 2.677 179.527 176.870 -0.032 0.000 1.071 359 L CA 1.868 56.704 54.840 -0.007 0.000 0.749 359 L CB -0.617 41.453 42.059 0.019 0.000 0.890 359 L HN 0.241 nan 8.230 nan 0.000 0.431 360 K N -0.352 120.008 120.400 -0.066 0.000 2.074 360 K HA -0.196 4.134 4.320 0.016 0.000 0.209 360 K C 2.029 178.564 176.600 -0.108 0.000 1.048 360 K CA 1.532 57.778 56.287 -0.069 0.000 0.926 360 K CB -0.543 31.913 32.500 -0.073 0.000 0.713 360 K HN 0.488 nan 8.250 nan 0.000 0.444 361 G N 1.253 109.876 108.800 -0.296 0.000 2.433 361 G HA2 -0.220 3.750 3.960 0.016 0.000 0.216 361 G HA3 -0.220 3.750 3.960 0.016 0.000 0.216 361 G C 1.517 176.448 174.900 0.052 0.000 1.186 361 G CA 0.463 45.266 45.100 -0.495 0.000 0.779 361 G HN 0.130 nan 8.290 nan 0.000 0.543 362 L N 0.648 121.950 121.223 0.131 0.000 2.131 362 L HA -0.050 4.300 4.340 0.016 0.000 0.210 362 L C 2.396 179.393 176.870 0.210 0.000 1.092 362 L CA 0.658 55.681 54.840 0.305 0.000 0.759 362 L CB -0.310 41.892 42.059 0.238 0.000 0.903 362 L HN 0.149 nan 8.230 nan 0.000 0.435 363 N N 0.183 118.957 118.700 0.124 0.000 2.512 363 N HA -0.101 4.648 4.740 0.016 0.000 0.183 363 N C 1.435 177.006 175.510 0.102 0.000 1.073 363 N CA 0.866 53.976 53.050 0.101 0.000 0.911 363 N CB 0.096 38.620 38.487 0.061 0.000 0.964 363 N HN 0.417 nan 8.380 nan 0.000 0.447 364 K N -0.030 120.440 120.400 0.117 0.000 2.379 364 K HA 0.153 4.483 4.320 0.016 0.000 0.194 364 K C 0.281 176.956 176.600 0.125 0.000 1.031 364 K CA -0.021 56.331 56.287 0.108 0.000 1.037 364 K CB 0.739 33.300 32.500 0.101 0.000 0.824 364 K HN 0.003 nan 8.250 nan 0.000 0.516 365 I N 2.419 123.093 120.570 0.173 0.000 2.618 365 I HA 0.004 4.184 4.170 0.016 0.000 0.284 365 I C 0.007 176.186 176.117 0.104 0.000 1.146 365 I CA 0.372 61.758 61.300 0.144 0.000 1.425 365 I CB 0.299 38.433 38.000 0.224 0.000 1.383 365 I HN 0.060 nan 8.210 nan 0.000 0.562 366 D N 5.212 125.609 120.400 -0.004 0.000 2.645 366 D HA 0.449 5.099 4.640 0.016 0.000 0.228 366 D C -0.299 175.844 176.300 -0.262 0.000 1.148 366 D CA -0.561 53.412 54.000 -0.045 0.000 0.860 366 D CB 2.035 42.837 40.800 0.005 0.000 1.548 366 D HN 0.372 nan 8.370 nan 0.000 0.460 367 I N -0.978 119.333 120.570 -0.431 0.000 2.882 367 I HA 0.364 4.543 4.170 0.016 0.000 0.286 367 I C -0.052 175.902 176.117 -0.270 0.000 1.139 367 I CA -0.173 60.819 61.300 -0.513 0.000 1.379 367 I CB 0.744 38.371 38.000 -0.622 0.000 1.410 367 I HN 0.119 nan 8.210 nan 0.000 0.594 368 D N 3.858 124.110 120.400 -0.246 0.000 2.458 368 D HA 0.243 4.893 4.640 0.016 0.000 0.258 368 D C 0.965 177.189 176.300 -0.126 0.000 1.134 368 D CA -0.397 53.514 54.000 -0.148 0.000 0.915 368 D CB 0.835 41.560 40.800 -0.125 0.000 1.028 368 D HN 0.600 nan 8.370 nan 0.000 0.508 369 R N 1.317 121.758 120.500 -0.099 0.000 2.096 369 R HA -0.176 4.173 4.340 0.016 0.000 0.240 369 R C 2.194 178.468 176.300 -0.043 0.000 1.139 369 R CA 1.497 57.557 56.100 -0.066 0.000 0.952 369 R CB 0.043 30.325 30.300 -0.031 0.000 0.854 369 R HN 0.305 nan 8.270 nan 0.000 0.436 370 R N 0.710 121.190 120.500 -0.032 0.000 2.091 370 R HA -0.149 4.200 4.340 0.016 0.000 0.238 370 R C 1.693 177.982 176.300 -0.018 0.000 1.136 370 R CA 1.950 58.040 56.100 -0.017 0.000 0.959 370 R CB -0.173 30.119 30.300 -0.013 0.000 0.856 370 R HN 0.188 nan 8.270 nan 0.000 0.437 371 N N 0.561 119.241 118.700 -0.033 0.000 2.142 371 N HA -0.114 4.636 4.740 0.016 0.000 0.186 371 N C 1.848 177.340 175.510 -0.031 0.000 1.023 371 N CA 1.208 54.239 53.050 -0.030 0.000 0.852 371 N CB -0.215 38.246 38.487 -0.043 0.000 0.998 371 N HN 0.237 nan 8.380 nan 0.000 0.424 372 L N 1.295 122.486 121.223 -0.054 0.000 2.012 372 L HA -0.173 4.176 4.340 0.016 0.000 0.210 372 L C 2.120 178.973 176.870 -0.028 0.000 1.073 372 L CA 1.365 56.172 54.840 -0.054 0.000 0.748 372 L CB -0.324 41.680 42.059 -0.090 0.000 0.891 372 L HN 0.207 nan 8.230 nan 0.000 0.431 373 E N -0.479 119.710 120.200 -0.018 0.000 2.072 373 E HA -0.258 4.102 4.350 0.016 0.000 0.191 373 E C 2.042 178.652 176.600 0.016 0.000 0.985 373 E CA 1.116 57.515 56.400 -0.001 0.000 0.801 373 E CB -0.014 29.691 29.700 0.009 0.000 0.750 373 E HN 0.331 nan 8.360 nan 0.000 0.452 374 E N 1.540 121.751 120.200 0.019 0.000 2.110 374 E HA -0.226 4.133 4.350 0.016 0.000 0.193 374 E C 1.848 178.473 176.600 0.042 0.000 0.988 374 E CA 1.345 57.767 56.400 0.036 0.000 0.804 374 E CB -0.013 29.704 29.700 0.029 0.000 0.745 374 E HN 0.259 nan 8.360 nan 0.000 0.458 375 E N -0.229 119.987 120.200 0.026 0.000 2.051 375 E HA -0.178 4.182 4.350 0.016 0.000 0.192 375 E C 2.122 178.738 176.600 0.028 0.000 0.991 375 E CA 1.203 57.621 56.400 0.030 0.000 0.799 375 E CB -0.156 29.557 29.700 0.023 0.000 0.748 375 E HN 0.341 nan 8.360 nan 0.000 0.449 376 L N 0.757 121.983 121.223 0.004 0.000 2.083 376 L HA -0.187 4.163 4.340 0.016 0.000 0.209 376 L C 2.272 179.114 176.870 -0.046 0.000 1.083 376 L CA 1.166 55.984 54.840 -0.036 0.000 0.752 376 L CB -0.266 41.754 42.059 -0.064 0.000 0.899 376 L HN 0.161 nan 8.230 nan 0.000 0.433 377 N N -0.609 118.119 118.700 0.046 0.000 2.467 377 N HA -0.110 4.640 4.740 0.016 0.000 0.184 377 N C 1.412 177.111 175.510 0.316 0.000 1.106 377 N CA 0.518 53.693 53.050 0.208 0.000 0.892 377 N CB 0.221 38.844 38.487 0.226 0.000 0.969 377 N HN 0.327 nan 8.380 nan 0.000 0.454 378 Q N -0.912 118.998 119.800 0.183 0.000 2.320 378 Q HA 0.213 4.563 4.340 0.016 0.000 0.201 378 Q C -0.422 175.682 176.000 0.173 0.000 0.910 378 Q CA 0.161 56.068 55.803 0.173 0.000 0.946 378 Q CB 0.425 29.223 28.738 0.099 0.000 1.062 378 Q HN 0.307 nan 8.270 nan 0.000 0.503 379 N N -0.775 118.021 118.700 0.160 0.000 2.646 379 N HA 0.041 4.791 4.740 0.016 0.000 0.303 379 N C -0.486 175.069 175.510 0.074 0.000 1.921 379 N CA -0.062 53.050 53.050 0.103 0.000 0.872 379 N CB 0.278 38.794 38.487 0.048 0.000 1.327 379 N HN 0.250 nan 8.380 nan 0.000 0.492 380 W N 1.512 122.821 121.300 0.015 0.000 2.465 380 W HA -0.113 4.551 4.660 0.007 0.000 0.268 380 W C 2.466 178.982 176.519 -0.004 0.000 1.242 380 W CA 0.807 58.156 57.345 0.007 0.000 1.248 380 W CB -0.066 29.398 29.460 0.007 0.000 1.118 380 W HN 0.261 nan 8.180 nan 0.000 0.587 381 S N -0.585 115.221 115.700 0.177 0.000 2.440 381 S HA -0.244 4.236 4.470 0.016 0.000 0.240 381 S C 1.694 176.322 174.600 0.045 0.000 1.014 381 S CA 1.785 60.039 58.200 0.090 0.000 0.980 381 S CB -1.370 61.872 63.200 0.070 0.000 0.775 381 S HN 0.351 nan 8.310 nan 0.000 0.499 382 T N -0.296 114.276 114.554 0.030 0.000 3.155 382 T HA 0.221 4.581 4.350 0.016 0.000 0.264 382 T C 1.313 175.990 174.700 -0.039 0.000 1.160 382 T CA 0.356 62.470 62.100 0.023 0.000 1.075 382 T CB -0.583 68.309 68.868 0.040 0.000 0.921 382 T HN 0.446 nan 8.240 nan 0.000 0.533 383 L N -0.008 121.163 121.223 -0.086 0.000 2.592 383 L HA 0.370 4.720 4.340 0.016 0.000 0.227 383 L C 2.820 179.606 176.870 -0.140 0.000 1.127 383 L CA 0.255 54.975 54.840 -0.200 0.000 0.884 383 L CB -0.602 41.382 42.059 -0.125 0.000 1.065 383 L HN 0.373 nan 8.230 nan 0.000 0.457 384 A N 0.870 123.651 122.820 -0.066 0.000 1.873 384 A HA -0.294 4.036 4.320 0.016 0.000 0.218 384 A C 2.225 179.792 177.584 -0.029 0.000 1.193 384 A CA 2.292 54.300 52.037 -0.049 0.000 0.629 384 A CB -0.364 18.635 19.000 -0.002 0.000 0.826 384 A HN 0.501 nan 8.150 nan 0.000 0.447 385 E N -0.410 119.781 120.200 -0.015 0.000 2.047 385 E HA -0.123 4.237 4.350 0.016 0.000 0.191 385 E C -0.560 176.035 176.600 -0.009 0.000 0.987 385 E CA 1.266 57.684 56.400 0.031 0.000 0.799 385 E CB -0.501 29.260 29.700 0.100 0.000 0.752 385 E HN 0.487 nan 8.360 nan 0.000 0.449 386 P HA -0.142 nan 4.420 nan 0.000 0.217 386 P C 1.432 178.693 177.300 -0.066 0.000 1.150 386 P CA 1.218 64.222 63.100 -0.160 0.000 0.832 386 P CB -0.100 31.269 31.700 -0.552 0.000 0.787 387 I N -0.008 120.523 120.570 -0.065 0.000 2.127 387 I HA -0.286 3.893 4.170 0.016 0.000 0.241 387 I C 2.823 178.983 176.117 0.073 0.000 1.075 387 I CA 1.733 63.045 61.300 0.021 0.000 1.334 387 I CB -0.925 37.119 38.000 0.073 0.000 1.040 387 I HN -0.048 nan 8.210 nan 0.000 0.405 388 Q N 0.425 120.274 119.800 0.082 0.000 2.124 388 Q HA -0.214 4.136 4.340 0.016 0.000 0.202 388 Q C 2.296 178.377 176.000 0.135 0.000 0.977 388 Q CA 1.953 57.834 55.803 0.131 0.000 0.850 388 Q CB -0.324 28.500 28.738 0.143 0.000 0.901 388 Q HN 0.704 nan 8.270 nan 0.000 0.429 389 I N -2.731 117.901 120.570 0.103 0.000 2.439 389 I HA -0.039 4.141 4.170 0.016 0.000 0.251 389 I C 1.108 177.290 176.117 0.108 0.000 1.139 389 I CA 0.346 61.707 61.300 0.103 0.000 1.438 389 I CB -0.424 37.631 38.000 0.092 0.000 1.085 389 I HN -0.202 nan 8.210 nan 0.000 0.427 393 R N 1.110 121.661 120.500 0.085 0.000 2.120 393 R HA -0.034 4.316 4.340 0.016 0.000 0.234 393 R C 0.379 176.559 176.300 -0.200 0.000 1.123 393 R CA 1.567 57.621 56.100 -0.078 0.000 0.975 393 R CB -0.006 30.204 30.300 -0.150 0.000 0.866 393 R HN 0.260 nan 8.270 nan 0.000 0.446 394 H N -0.156 119.009 119.070 0.158 0.000 2.550 394 H HA 0.262 4.828 4.556 0.016 0.000 0.304 394 H C -0.322 175.144 175.328 0.230 0.000 1.086 394 H CA -0.167 55.998 56.048 0.195 0.000 1.089 394 H CB 0.475 30.376 29.762 0.231 0.000 1.528 394 H HN 0.241 nan 8.280 nan 0.000 0.539 395 N N -1.119 117.709 118.700 0.213 0.000 2.948 395 N HA -0.254 4.496 4.740 0.016 0.000 0.239 395 N C -0.586 174.999 175.510 0.123 0.000 0.954 395 N CA 0.471 53.602 53.050 0.135 0.000 0.941 395 N CB -1.772 36.771 38.487 0.093 0.000 1.101 395 N HN 0.473 nan 8.380 nan 0.000 0.579 396 Y N 0.731 121.092 120.300 0.101 0.000 2.497 396 Y HA 0.323 4.883 4.550 0.017 0.000 0.334 396 Y C 0.548 176.476 175.900 0.047 0.000 1.199 396 Y CA 0.258 58.381 58.100 0.039 0.000 1.425 396 Y CB 0.702 39.250 38.460 0.146 0.000 1.291 396 Y HN -0.101 nan 8.280 nan 0.000 0.562 397 V N 5.222 124.885 119.914 -0.418 0.000 2.604 397 V HA 0.223 4.352 4.120 0.016 0.000 0.305 397 V C -0.832 175.157 176.094 -0.176 0.000 1.043 397 V CA -1.004 61.176 62.300 -0.200 0.000 0.888 397 V CB 1.702 33.403 31.823 -0.202 0.000 0.995 397 V HN 0.892 nan 8.190 nan 0.000 0.429 398 D N 2.771 123.196 120.400 0.043 0.000 2.716 398 D HA -0.191 4.459 4.640 0.016 0.000 0.239 398 D C 1.202 177.686 176.300 0.308 0.000 1.125 398 D CA 1.052 55.135 54.000 0.138 0.000 0.681 398 D CB -0.844 39.998 40.800 0.070 0.000 1.070 398 D HN 0.803 nan 8.370 nan 0.000 0.432 399 A N -0.575 122.491 122.820 0.410 0.000 1.933 399 A HA -0.212 4.118 4.320 0.016 0.000 0.218 399 A C 1.958 179.724 177.584 0.305 0.000 1.175 399 A CA 1.833 54.148 52.037 0.464 0.000 0.628 399 A CB -0.520 18.708 19.000 0.379 0.000 0.814 399 A HN 0.516 nan 8.150 nan 0.000 0.444 400 Y N 0.708 121.100 120.300 0.153 0.000 2.114 400 Y HA -0.199 4.360 4.550 0.014 0.000 0.284 400 Y C 2.307 178.257 175.900 0.084 0.000 1.143 400 Y CA 2.375 60.526 58.100 0.085 0.000 1.135 400 Y CB -0.424 38.074 38.460 0.063 0.000 0.980 400 Y HN 0.384 nan 8.280 nan 0.000 0.499 401 E N 0.568 120.795 120.200 0.045 0.000 2.160 401 E HA -0.245 4.115 4.350 0.016 0.000 0.195 401 E C 2.050 178.654 176.600 0.006 0.000 0.991 401 E CA 1.630 58.017 56.400 -0.020 0.000 0.810 401 E CB -0.311 29.460 29.700 0.119 0.000 0.742 401 E HN 0.602 nan 8.360 nan 0.000 0.466 402 E N -0.461 119.821 120.200 0.137 0.000 2.077 402 E HA -0.145 4.215 4.350 0.016 0.000 0.193 402 E C 1.881 178.604 176.600 0.205 0.000 0.989 402 E CA 1.131 57.677 56.400 0.242 0.000 0.800 402 E CB -0.431 29.514 29.700 0.408 0.000 0.746 402 E HN 0.343 nan 8.360 nan 0.000 0.452 403 L N 0.941 122.140 121.223 -0.041 0.000 2.093 403 L HA -0.052 4.298 4.340 0.016 0.000 0.208 403 L C 2.225 178.956 176.870 -0.232 0.000 1.085 403 L CA 1.865 56.459 54.840 -0.409 0.000 0.755 403 L CB -0.504 41.184 42.059 -0.618 0.000 0.904 403 L HN 0.080 nan 8.230 nan 0.000 0.435 404 K N -1.252 118.965 120.400 -0.304 0.000 2.026 404 K HA -0.193 4.137 4.320 0.016 0.000 0.208 404 K C 2.055 178.599 176.600 -0.093 0.000 1.048 404 K CA 1.390 57.510 56.287 -0.279 0.000 0.929 404 K CB -0.055 32.168 32.500 -0.461 0.000 0.713 404 K HN 0.376 nan 8.250 nan 0.000 0.439 405 Q N -0.111 119.680 119.800 -0.015 0.000 2.084 405 Q HA -0.180 4.170 4.340 0.016 0.000 0.202 405 Q C 1.982 178.051 176.000 0.116 0.000 0.978 405 Q CA 1.340 57.178 55.803 0.058 0.000 0.844 405 Q CB -0.392 28.404 28.738 0.096 0.000 0.898 405 Q HN 0.348 nan 8.270 nan 0.000 0.426 406 F N 1.711 121.677 119.950 0.028 0.000 2.216 406 F HA -0.166 4.370 4.527 0.015 0.000 0.300 406 F C 2.169 177.976 175.800 0.010 0.000 1.085 406 F CA 1.878 59.920 58.000 0.069 0.000 1.326 406 F CB -0.102 39.031 39.000 0.221 0.000 1.027 406 F HN 0.139 nan 8.300 nan 0.000 0.497 407 T N -2.272 112.250 114.554 -0.053 0.000 3.086 407 T HA 0.096 4.456 4.350 0.016 0.000 0.250 407 T C 1.059 175.685 174.700 -0.123 0.000 1.074 407 T CA -0.476 61.537 62.100 -0.145 0.000 0.988 407 T CB -0.476 68.345 68.868 -0.079 0.000 0.988 407 T HN 0.190 nan 8.240 nan 0.000 0.530 408 R N 1.351 121.796 120.500 -0.092 0.000 2.488 408 R HA 0.323 4.673 4.340 0.016 0.000 0.317 408 R C 1.449 177.702 176.300 -0.078 0.000 0.941 408 R CA 1.393 57.453 56.100 -0.067 0.000 1.076 408 R CB -0.768 29.508 30.300 -0.041 0.000 0.917 408 R HN 0.469 nan 8.270 nan 0.000 0.407 409 G N 2.998 111.762 108.800 -0.061 0.000 2.176 409 G HA2 -0.306 3.664 3.960 0.016 0.000 0.253 409 G HA3 -0.306 3.664 3.960 0.016 0.000 0.253 409 G C -0.270 174.589 174.900 -0.067 0.000 0.979 409 G CA 0.496 45.562 45.100 -0.056 0.000 0.641 409 G HN 0.578 nan 8.290 nan 0.000 0.530 410 K N -0.229 120.119 120.400 -0.086 0.000 2.156 410 K HA 0.652 4.981 4.320 0.016 0.000 0.250 410 K C -0.105 176.459 176.600 -0.060 0.000 0.955 410 K CA -0.888 55.345 56.287 -0.090 0.000 0.855 410 K CB 2.696 35.109 32.500 -0.145 0.000 1.101 410 K HN -0.007 nan 8.250 nan 0.000 0.434 411 V N 4.124 124.010 119.914 -0.047 0.000 2.339 411 V HA 0.164 4.293 4.120 0.016 0.000 0.261 411 V C 0.195 176.277 176.094 -0.020 0.000 1.058 411 V CA -0.558 61.727 62.300 -0.025 0.000 0.897 411 V CB -0.077 31.736 31.823 -0.017 0.000 1.052 411 V HN 0.618 nan 8.190 nan 0.000 0.480 412 I N 6.391 126.956 120.570 -0.008 0.000 2.742 412 I HA 0.071 4.251 4.170 0.016 0.000 0.287 412 I C 0.420 176.557 176.117 0.034 0.000 1.186 412 I CA 0.543 61.849 61.300 0.010 0.000 1.417 412 I CB 0.169 38.184 38.000 0.025 0.000 1.377 412 I HN 0.755 nan 8.210 nan 0.000 0.556 413 D N 3.690 124.101 120.400 0.018 0.000 2.758 413 D HA 0.100 4.750 4.640 0.016 0.000 0.279 413 D C 0.433 176.690 176.300 -0.071 0.000 1.111 413 D CA -0.716 53.285 54.000 -0.000 0.000 1.109 413 D CB 0.453 41.225 40.800 -0.047 0.000 1.428 413 D HN 0.473 nan 8.370 nan 0.000 0.586 414 Q N -0.340 119.250 119.800 -0.351 0.000 2.096 414 Q HA -0.206 4.144 4.340 0.016 0.000 0.204 414 Q C 2.143 177.863 176.000 -0.467 0.000 0.982 414 Q CA 2.786 58.071 55.803 -0.863 0.000 0.850 414 Q CB -0.318 27.449 28.738 -1.620 0.000 0.901 414 Q HN 0.508 nan 8.270 nan 0.000 0.422 415 K N 0.797 121.024 120.400 -0.289 0.000 2.009 415 K HA -0.074 4.256 4.320 0.016 0.000 0.210 415 K C 1.264 177.842 176.600 -0.037 0.000 1.049 415 K CA 1.571 57.766 56.287 -0.153 0.000 0.929 415 K CB -1.221 31.213 32.500 -0.109 0.000 0.714 415 K HN 0.370 nan 8.250 nan 0.000 0.440 419 E N 1.254 121.502 120.200 0.081 0.000 2.077 419 E HA -0.099 4.261 4.350 0.016 0.000 0.193 419 E C 1.344 177.942 176.600 -0.003 0.000 0.989 419 E CA 1.225 57.684 56.400 0.098 0.000 0.800 419 E CB -0.163 29.669 29.700 0.221 0.000 0.746 419 E HN 0.291 nan 8.360 nan 0.000 0.452 420 F N 0.608 120.466 119.950 -0.153 0.000 2.095 420 F HA -0.187 4.351 4.527 0.018 0.000 0.298 420 F C 1.942 177.542 175.800 -0.334 0.000 1.104 420 F CA 1.671 59.349 58.000 -0.538 0.000 1.232 420 F CB -0.260 38.532 39.000 -0.346 0.000 0.987 420 F HN 0.032 nan 8.300 nan 0.000 0.475 421 I N 0.023 120.532 120.570 -0.101 0.000 2.127 421 I HA -0.342 3.837 4.170 0.016 0.000 0.241 421 I C 2.353 178.319 176.117 -0.253 0.000 1.075 421 I CA 1.663 62.859 61.300 -0.174 0.000 1.334 421 I CB -0.561 37.418 38.000 -0.036 0.000 1.040 421 I HN 0.052 nan 8.210 nan 0.000 0.405 422 K N 0.159 120.454 120.400 -0.175 0.000 2.032 422 K HA -0.200 4.130 4.320 0.016 0.000 0.209 422 K C 2.155 178.638 176.600 -0.194 0.000 1.048 422 K CA 2.275 58.469 56.287 -0.154 0.000 0.927 422 K CB -0.347 32.098 32.500 -0.092 0.000 0.712 422 K HN 0.505 nan 8.250 nan 0.000 0.441 423 T N -1.968 112.437 114.554 -0.250 0.000 3.034 423 T HA 0.108 4.467 4.350 0.016 0.000 0.248 423 T C 1.448 175.961 174.700 -0.311 0.000 1.040 423 T CA 0.096 62.059 62.100 -0.227 0.000 1.107 423 T CB 0.210 68.985 68.868 -0.156 0.000 0.932 423 T HN -0.115 nan 8.240 nan 0.000 0.474 424 K N 0.339 120.400 120.400 -0.565 0.000 2.352 424 K HA 0.297 4.627 4.320 0.016 0.000 0.194 424 K C 1.219 177.523 176.600 -0.492 0.000 1.038 424 K CA 0.286 56.184 56.287 -0.649 0.000 1.023 424 K CB -0.038 31.715 32.500 -1.245 0.000 0.840 424 K HN 0.412 nan 8.250 nan 0.000 0.519 425 C N 0.928 119.901 119.300 -0.546 0.000 2.881 425 C HA 0.381 4.851 4.460 0.016 0.000 0.290 425 C C 1.934 176.517 174.990 -0.677 0.000 1.362 425 C CA -0.555 58.091 59.018 -0.621 0.000 1.757 425 C CB -0.776 26.630 27.740 -0.557 0.000 2.265 425 C HN 0.337 nan 8.230 nan 0.000 0.600 426 A N 1.112 123.721 122.820 -0.350 0.000 2.168 426 A HA -0.027 4.303 4.320 0.016 0.000 0.215 426 A C 1.580 179.041 177.584 -0.205 0.000 1.152 426 A CA 0.924 52.812 52.037 -0.248 0.000 0.716 426 A CB -0.659 18.263 19.000 -0.131 0.000 0.794 426 A HN 0.705 nan 8.150 nan 0.000 0.465 427 F N -0.527 119.346 119.950 -0.128 0.000 2.451 427 F HA 0.255 4.792 4.527 0.016 0.000 0.299 427 F C 0.441 176.169 175.800 -0.121 0.000 1.101 427 F CA -0.386 57.560 58.000 -0.090 0.000 1.436 427 F CB -0.894 38.081 39.000 -0.042 0.000 1.074 427 F HN -0.028 nan 8.300 nan 0.000 0.553 428 L N 1.788 122.537 121.223 -0.790 0.000 2.452 428 L HA 0.276 4.626 4.340 0.016 0.000 0.267 428 L C -1.932 174.711 176.870 -0.378 0.000 1.188 428 L CA -2.071 52.372 54.840 -0.662 0.000 0.821 428 L CB -0.331 41.261 42.059 -0.779 0.000 1.102 428 L HN -0.185 nan 8.230 nan 0.000 0.470 429 P HA -0.086 nan 4.420 nan 0.000 0.264 429 P C -0.048 177.150 177.300 -0.170 0.000 1.179 429 P CA 0.079 63.072 63.100 -0.179 0.000 0.763 429 P CB 0.502 32.127 31.700 -0.126 0.000 0.806 430 Q N 2.084 121.815 119.800 -0.116 0.000 2.291 430 Q HA -0.181 4.169 4.340 0.016 0.000 0.206 430 Q C 1.072 177.023 176.000 -0.082 0.000 0.976 430 Q CA 1.750 57.492 55.803 -0.102 0.000 0.875 430 Q CB -0.548 28.147 28.738 -0.073 0.000 0.927 430 Q HN 0.372 nan 8.270 nan 0.000 0.450 431 D N -1.266 119.095 120.400 -0.066 0.000 2.117 431 D HA -0.118 4.532 4.640 0.016 0.000 0.197 431 D C 1.717 177.986 176.300 -0.052 0.000 0.987 431 D CA 1.257 55.230 54.000 -0.044 0.000 0.829 431 D CB -0.017 40.769 40.800 -0.024 0.000 0.961 431 D HN 0.159 nan 8.370 nan 0.000 0.460 432 V N 0.561 120.427 119.914 -0.080 0.000 2.358 432 V HA -0.180 3.950 4.120 0.016 0.000 0.246 432 V C 2.672 178.699 176.094 -0.112 0.000 1.047 432 V CA 0.859 63.108 62.300 -0.085 0.000 1.035 432 V CB -0.477 31.270 31.823 -0.127 0.000 0.658 432 V HN 0.042 nan 8.190 nan 0.000 0.452 433 V N 0.799 120.619 119.914 -0.158 0.000 2.282 433 V HA -0.329 3.801 4.120 0.016 0.000 0.249 433 V C 2.117 178.156 176.094 -0.092 0.000 1.057 433 V CA 2.576 64.783 62.300 -0.156 0.000 1.032 433 V CB -0.800 30.917 31.823 -0.177 0.000 0.645 433 V HN 0.576 nan 8.190 nan 0.000 0.447 434 D N -1.145 119.214 120.400 -0.068 0.000 2.277 434 D HA -0.101 4.549 4.640 0.016 0.000 0.208 434 D C 2.288 178.577 176.300 -0.019 0.000 0.962 434 D CA 0.540 54.517 54.000 -0.038 0.000 0.865 434 D CB -0.127 40.654 40.800 -0.031 0.000 0.939 434 D HN 0.475 nan 8.370 nan 0.000 0.510 435 Q N -0.066 119.720 119.800 -0.023 0.000 2.084 435 Q HA -0.078 4.272 4.340 0.016 0.000 0.202 435 Q C 2.101 178.098 176.000 -0.005 0.000 0.978 435 Q CA 0.764 56.562 55.803 -0.007 0.000 0.844 435 Q CB -0.016 28.720 28.738 -0.004 0.000 0.898 435 Q HN 0.360 nan 8.270 nan 0.000 0.426 436 L N 0.156 121.366 121.223 -0.021 0.000 2.093 436 L HA -0.183 4.167 4.340 0.016 0.000 0.208 436 L C 2.119 179.003 176.870 0.023 0.000 1.085 436 L CA 0.845 55.676 54.840 -0.014 0.000 0.755 436 L CB -0.284 41.751 42.059 -0.039 0.000 0.904 436 L HN 0.264 nan 8.230 nan 0.000 0.435 437 L N -0.781 120.452 121.223 0.017 0.000 2.376 437 L HA -0.120 4.230 4.340 0.016 0.000 0.219 437 L C 2.117 179.035 176.870 0.080 0.000 1.133 437 L CA 0.684 55.553 54.840 0.048 0.000 0.816 437 L CB -0.288 41.777 42.059 0.011 0.000 0.933 437 L HN 0.242 nan 8.230 nan 0.000 0.449 438 E N -0.391 119.843 120.200 0.057 0.000 2.299 438 E HA -0.034 4.325 4.350 0.016 0.000 0.193 438 E C 0.283 176.926 176.600 0.070 0.000 0.998 438 E CA -0.143 56.294 56.400 0.062 0.000 0.851 438 E CB 0.356 30.077 29.700 0.035 0.000 0.795 438 E HN 0.092 nan 8.360 nan 0.000 0.492 439 L N 1.578 122.835 121.223 0.057 0.000 2.453 439 L HA 0.076 4.426 4.340 0.016 0.000 0.272 439 L C 0.374 177.219 176.870 -0.042 0.000 1.182 439 L CA 0.714 55.556 54.840 0.003 0.000 0.858 439 L CB 0.756 42.792 42.059 -0.039 0.000 1.120 439 L HN -0.001 nan 8.230 nan 0.000 0.474 440 T N 1.231 115.668 114.554 -0.194 0.000 2.906 440 T HA 0.526 4.886 4.350 0.016 0.000 0.295 440 T C -2.182 172.199 174.700 -0.531 0.000 1.075 440 T CA -1.711 60.055 62.100 -0.556 0.000 1.005 440 T CB 1.649 70.359 68.868 -0.263 0.000 1.136 440 T HN 0.312 nan 8.240 nan 0.000 0.498 441 P HA -0.074 nan 4.420 nan 0.000 0.216 441 P C 1.623 178.802 177.300 -0.201 0.000 1.153 441 P CA 1.707 64.559 63.100 -0.413 0.000 0.858 441 P CB -0.261 31.149 31.700 -0.482 0.000 0.789 442 A N -0.878 121.822 122.820 -0.200 0.000 2.121 442 A HA -0.114 4.216 4.320 0.016 0.000 0.218 442 A C 1.893 179.417 177.584 -0.100 0.000 1.154 442 A CA 2.070 54.037 52.037 -0.116 0.000 0.679 442 A CB -1.539 17.414 19.000 -0.079 0.000 0.795 442 A HN 0.369 nan 8.150 nan 0.000 0.458 443 T N -5.567 108.934 114.554 -0.089 0.000 3.092 443 T HA 0.204 4.564 4.350 0.016 0.000 0.258 443 T C 0.277 174.974 174.700 -0.005 0.000 1.031 443 T CA -0.157 61.908 62.100 -0.057 0.000 0.925 443 T CB -0.446 68.405 68.868 -0.030 0.000 1.036 443 T HN 0.357 nan 8.240 nan 0.000 0.544 444 Y N 3.046 123.251 120.300 -0.157 0.000 2.888 444 Y HA 0.378 4.936 4.550 0.013 0.000 0.341 444 Y C 1.093 176.917 175.900 -0.128 0.000 1.241 444 Y CA -0.463 57.555 58.100 -0.137 0.000 1.440 444 Y CB 0.279 38.659 38.460 -0.133 0.000 1.517 444 Y HN 0.333 nan 8.280 nan 0.000 0.518 445 T N -0.738 113.642 114.554 -0.289 0.000 3.040 445 T HA 0.445 4.804 4.350 0.016 0.000 0.266 445 T C 1.217 175.723 174.700 -0.325 0.000 1.005 445 T CA 0.227 62.151 62.100 -0.293 0.000 0.906 445 T CB 0.106 68.846 68.868 -0.213 0.000 1.082 445 T HN 0.754 nan 8.240 nan 0.000 0.531 446 G N 1.978 110.528 108.800 -0.417 0.000 2.596 446 G HA2 -0.325 3.645 3.960 0.016 0.000 0.295 446 G HA3 -0.325 3.645 3.960 0.016 0.000 0.295 446 G C -0.008 174.604 174.900 -0.480 0.000 1.240 446 G CA 0.473 45.319 45.100 -0.424 0.000 0.985 446 G HN 0.476 nan 8.290 nan 0.000 0.555 447 Y N 2.359 122.623 120.300 -0.059 0.000 2.645 447 Y HA 0.496 5.057 4.550 0.018 0.000 0.307 447 Y C 2.444 178.374 175.900 0.051 0.000 1.151 447 Y CA 0.864 58.973 58.100 0.015 0.000 1.291 447 Y CB -0.319 38.155 38.460 0.024 0.000 1.135 447 Y HN 0.731 nan 8.280 nan 0.000 0.523 448 A N 0.128 122.974 122.820 0.043 0.000 1.883 448 A HA -0.296 4.034 4.320 0.016 0.000 0.217 448 A C 1.985 179.594 177.584 0.042 0.000 1.186 448 A CA 2.336 54.383 52.037 0.017 0.000 0.624 448 A CB -0.640 18.328 19.000 -0.054 0.000 0.822 448 A HN 0.527 nan 8.150 nan 0.000 0.444 449 D N -2.131 118.294 120.400 0.042 0.000 2.097 449 D HA -0.245 4.404 4.640 0.016 0.000 0.195 449 D C 1.830 178.205 176.300 0.125 0.000 0.989 449 D CA 1.667 55.714 54.000 0.079 0.000 0.827 449 D CB -0.330 40.530 40.800 0.100 0.000 0.966 449 D HN 0.540 nan 8.370 nan 0.000 0.456 450 Y N 0.523 120.874 120.300 0.085 0.000 2.224 450 Y HA -0.103 4.456 4.550 0.015 0.000 0.289 450 Y C 1.845 177.770 175.900 0.040 0.000 1.146 450 Y CA 1.402 59.554 58.100 0.086 0.000 1.182 450 Y CB -0.177 38.381 38.460 0.163 0.000 0.983 450 Y HN 0.059 nan 8.280 nan 0.000 0.524 451 L N -0.291 120.967 121.223 0.058 0.000 2.072 451 L HA -0.141 4.209 4.340 0.016 0.000 0.205 451 L C 2.838 179.629 176.870 -0.132 0.000 1.079 451 L CA 0.982 55.782 54.840 -0.067 0.000 0.752 451 L CB -0.909 41.190 42.059 0.066 0.000 0.906 451 L HN 0.348 nan 8.230 nan 0.000 0.436 452 A N 1.286 124.059 122.820 -0.079 0.000 1.883 452 A HA -0.250 4.080 4.320 0.016 0.000 0.217 452 A C 2.299 179.800 177.584 -0.139 0.000 1.186 452 A CA 2.193 54.175 52.037 -0.092 0.000 0.624 452 A CB -0.469 18.501 19.000 -0.049 0.000 0.822 452 A HN 0.531 nan 8.150 nan 0.000 0.444 453 K N -1.337 118.978 120.400 -0.142 0.000 2.296 453 K HA 0.030 4.360 4.320 0.016 0.000 0.200 453 K C 0.577 177.048 176.600 -0.216 0.000 1.048 453 K CA 1.261 57.457 56.287 -0.152 0.000 0.966 453 K CB -0.137 32.306 32.500 -0.096 0.000 0.754 453 K HN 0.329 nan 8.250 nan 0.000 0.466 454 N N 1.314 119.831 118.700 -0.304 0.000 2.235 454 N HA -0.026 4.724 4.740 0.016 0.000 0.209 454 N C 1.326 176.681 175.510 -0.257 0.000 1.122 454 N CA 0.105 52.961 53.050 -0.324 0.000 0.845 454 N CB 0.999 39.166 38.487 -0.534 0.000 1.004 454 N HN 0.025 nan 8.380 nan 0.000 0.499 455 V N 1.535 121.307 119.914 -0.237 0.000 2.324 455 V HA -0.269 3.861 4.120 0.016 0.000 0.250 455 V C 2.340 178.330 176.094 -0.173 0.000 1.060 455 V CA 1.986 64.176 62.300 -0.182 0.000 1.042 455 V CB -0.151 31.571 31.823 -0.169 0.000 0.650 455 V HN 0.321 nan 8.190 nan 0.000 0.450 456 E N -0.394 119.632 120.200 -0.289 0.000 2.058 456 E HA -0.314 4.046 4.350 0.016 0.000 0.194 456 E C 2.449 178.977 176.600 -0.121 0.000 0.997 456 E CA 1.943 58.212 56.400 -0.219 0.000 0.801 456 E CB -0.199 29.359 29.700 -0.238 0.000 0.746 456 E HN 0.627 nan 8.360 nan 0.000 0.450 457 R N -0.273 120.155 120.500 -0.120 0.000 2.075 457 R HA -0.089 4.261 4.340 0.016 0.000 0.226 457 R C 2.134 178.396 176.300 -0.062 0.000 1.114 457 R CA 0.752 56.803 56.100 -0.080 0.000 0.972 457 R CB -0.012 30.238 30.300 -0.083 0.000 0.869 457 R HN 0.139 nan 8.270 nan 0.000 0.437 458 L N 0.544 121.718 121.223 -0.081 0.000 2.418 458 L HA 0.104 4.454 4.340 0.016 0.000 0.218 458 L C 1.061 177.916 176.870 -0.024 0.000 1.125 458 L CA 0.841 55.650 54.840 -0.051 0.000 0.835 458 L CB 0.074 42.089 42.059 -0.073 0.000 0.953 458 L HN 0.232 nan 8.230 nan 0.000 0.454 459 S N 0.000 115.687 115.700 -0.021 0.000 2.498 459 S HA 0.000 4.480 4.470 0.016 0.000 0.327 459 S CA 0.000 58.206 58.200 0.010 0.000 1.107 459 S CB 0.000 63.228 63.200 0.047 0.000 0.593 459 S HN 0.000 nan 8.310 nan 0.000 0.517