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 3cc9_1_D DATA FIRST_RESID 35 DATA SEQUENCE AFFRNMYDKY RDAFLSHLNE YSLEEEIKEH ISKYYKLLFD YNCLGGKNNR DATA SEQUENCE GILVILIYEY VXXXXINSSE WEKAACLAWC IEILQAAFLV ADDIMDKGEM DATA SEQUENCE RRNKYCWYLL KDVETKNAVN DVLLLYNSIY KLIEIYLRNE SCYVDVIATF DATA SEQUENCE RDATLKTIIG QHLDTNIFSD KYSDXXXEID VNNINVXEQP XIDINMINFG DATA SEQUENCE VYKNIVIHKT AYYSFFLPIV CGMLLAGIXV DNXIYKKIED ISMLMGEYFQ DATA SEQUENCE IHDDYLDIFX XXXXXXXXGS DIQNNKLTWP LIKTFELCSE PDKIKIVKNY DATA SEQUENCE GKNNLACVKV IDSLYEQYXI RKHYESYEKA QKAKILSAIN ELHHEGIEYV DATA SEQUENCE LKYLLEIL 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.685 177.584 0.168 0.000 1.274 35 A CA 0.000 52.123 52.037 0.143 0.000 0.836 35 A CB 0.000 19.064 19.000 0.106 0.000 0.831 36 F N -0.059 119.997 119.950 0.177 0.000 2.234 36 F HA 0.216 4.749 4.527 0.011 0.000 0.299 36 F C 2.108 178.065 175.800 0.261 0.000 1.087 36 F CA 2.069 60.186 58.000 0.195 0.000 1.340 36 F CB -1.096 38.016 39.000 0.187 0.000 1.031 36 F HN 0.451 nan 8.300 nan 0.000 0.500 37 F N 0.831 120.859 119.950 0.131 0.000 2.113 37 F HA -0.030 4.503 4.527 0.011 0.000 0.297 37 F C 2.403 178.444 175.800 0.402 0.000 1.103 37 F CA 1.729 59.827 58.000 0.163 0.000 1.248 37 F CB -0.779 38.200 39.000 -0.034 0.000 0.999 37 F HN 0.071 nan 8.300 nan 0.000 0.475 38 R N 0.141 120.720 120.500 0.131 0.000 2.339 38 R HA -0.068 4.278 4.340 0.011 0.000 0.199 38 R C 1.515 177.929 176.300 0.191 0.000 1.018 38 R CA 0.827 57.046 56.100 0.198 0.000 1.036 38 R CB -0.604 29.814 30.300 0.196 0.000 0.899 38 R HN 0.423 nan 8.270 nan 0.000 0.473 39 N N -0.324 118.477 118.700 0.168 0.000 2.368 39 N HA 0.009 4.756 4.740 0.011 0.000 0.176 39 N C 1.345 176.905 175.510 0.083 0.000 1.021 39 N CA 0.490 53.611 53.050 0.118 0.000 0.888 39 N CB 0.304 38.861 38.487 0.116 0.000 0.995 39 N HN -0.000 nan 8.380 nan 0.000 0.437 40 M N -0.278 119.407 119.600 0.142 0.000 2.595 40 M HA -0.035 4.452 4.480 0.011 0.000 0.248 40 M C 1.183 177.395 176.300 -0.146 0.000 1.119 40 M CA 0.462 55.804 55.300 0.069 0.000 1.079 40 M CB -0.826 31.974 32.600 0.332 0.000 1.472 40 M HN 0.285 nan 8.290 nan 0.000 0.501 41 Y N 2.454 122.518 120.300 -0.394 0.000 2.069 41 Y HA -0.316 4.241 4.550 0.011 0.000 0.278 41 Y C 1.584 177.113 175.900 -0.619 0.000 1.175 41 Y CA 2.296 59.791 58.100 -1.008 0.000 1.134 41 Y CB -0.440 37.388 38.460 -1.053 0.000 0.965 41 Y HN 0.238 nan 8.280 nan 0.000 0.498 42 D N 0.091 120.165 120.400 -0.544 0.000 2.133 42 D HA -0.219 4.428 4.640 0.011 0.000 0.195 42 D C 2.148 178.144 176.300 -0.507 0.000 0.997 42 D CA 1.907 55.597 54.000 -0.516 0.000 0.840 42 D CB -0.391 40.278 40.800 -0.218 0.000 0.947 42 D HN 0.442 nan 8.370 nan 0.000 0.452 43 K N -0.463 119.643 120.400 -0.491 0.000 2.044 43 K HA -0.217 4.110 4.320 0.011 0.000 0.210 43 K C 1.885 178.165 176.600 -0.535 0.000 1.049 43 K CA 1.316 57.291 56.287 -0.520 0.000 0.927 43 K CB -0.214 31.890 32.500 -0.660 0.000 0.713 43 K HN 0.190 nan 8.250 nan 0.000 0.443 44 Y N 0.275 120.361 120.300 -0.356 0.000 2.263 44 Y HA -0.002 4.555 4.550 0.011 0.000 0.292 44 Y C 2.527 178.208 175.900 -0.365 0.000 1.130 44 Y CA 1.154 59.075 58.100 -0.299 0.000 1.179 44 Y CB -0.415 37.835 38.460 -0.349 0.000 0.998 44 Y HN 0.073 nan 8.280 nan 0.000 0.532 45 R N 0.718 120.899 120.500 -0.532 0.000 2.070 45 R HA -0.176 4.170 4.340 0.011 0.000 0.233 45 R C 1.332 177.378 176.300 -0.422 0.000 1.137 45 R CA 2.163 57.876 56.100 -0.646 0.000 0.945 45 R CB -0.312 29.445 30.300 -0.905 0.000 0.845 45 R HN 0.264 nan 8.270 nan 0.000 0.430 46 D N 0.292 120.490 120.400 -0.338 0.000 2.178 46 D HA -0.093 4.553 4.640 0.011 0.000 0.202 46 D C 1.711 177.920 176.300 -0.153 0.000 0.974 46 D CA 1.259 55.126 54.000 -0.223 0.000 0.841 46 D CB -0.217 40.466 40.800 -0.194 0.000 0.953 46 D HN 0.387 nan 8.370 nan 0.000 0.478 47 A N 0.338 123.098 122.820 -0.101 0.000 1.933 47 A HA -0.179 4.148 4.320 0.011 0.000 0.218 47 A C 2.018 179.607 177.584 0.009 0.000 1.175 47 A CA 0.962 52.990 52.037 -0.014 0.000 0.628 47 A CB -0.800 18.283 19.000 0.139 0.000 0.814 47 A HN 0.260 nan 8.150 nan 0.000 0.444 48 F N 0.228 120.084 119.950 -0.156 0.000 2.219 48 F HA 0.070 4.604 4.527 0.011 0.000 0.294 48 F C 1.821 177.528 175.800 -0.154 0.000 1.086 48 F CA 1.008 58.914 58.000 -0.157 0.000 1.330 48 F CB -0.187 38.662 39.000 -0.251 0.000 1.047 48 F HN 0.104 nan 8.300 nan 0.000 0.495 49 L N -0.585 120.458 121.223 -0.299 0.000 2.083 49 L HA -0.219 4.127 4.340 0.011 0.000 0.209 49 L C 2.404 179.091 176.870 -0.304 0.000 1.083 49 L CA 1.419 56.068 54.840 -0.318 0.000 0.752 49 L CB -0.939 41.010 42.059 -0.183 0.000 0.899 49 L HN 0.080 nan 8.230 nan 0.000 0.433 50 S N -1.473 114.093 115.700 -0.224 0.000 2.428 50 S HA -0.200 4.277 4.470 0.011 0.000 0.230 50 S C 1.831 176.308 174.600 -0.206 0.000 1.014 50 S CA 1.050 59.142 58.200 -0.181 0.000 0.957 50 S CB -0.337 62.791 63.200 -0.121 0.000 0.784 50 S HN 0.562 nan 8.310 nan 0.000 0.499 51 H N 1.912 120.780 119.070 -0.335 0.000 2.353 51 H HA 0.067 4.629 4.556 0.011 0.000 0.300 51 H C 1.718 176.750 175.328 -0.493 0.000 1.090 51 H CA 1.499 57.349 56.048 -0.331 0.000 1.327 51 H CB -0.402 29.163 29.762 -0.328 0.000 1.383 51 H HN 0.284 nan 8.280 nan 0.000 0.508 52 L N 0.176 120.832 121.223 -0.945 0.000 2.201 52 L HA -0.123 4.223 4.340 0.011 0.000 0.212 52 L C 2.424 178.778 176.870 -0.861 0.000 1.105 52 L CA 1.168 55.219 54.840 -1.315 0.000 0.775 52 L CB -0.498 41.008 42.059 -0.921 0.000 0.913 52 L HN 0.500 nan 8.230 nan 0.000 0.440 53 N N 0.536 118.952 118.700 -0.472 0.000 2.459 53 N HA -0.148 4.599 4.740 0.011 0.000 0.181 53 N C 1.279 176.691 175.510 -0.163 0.000 1.046 53 N CA 0.617 53.517 53.050 -0.249 0.000 0.904 53 N CB 0.276 38.658 38.487 -0.175 0.000 0.964 53 N HN 0.474 nan 8.380 nan 0.000 0.444 54 E N -0.497 119.597 120.200 -0.177 0.000 2.502 54 E HA -0.042 4.315 4.350 0.011 0.000 0.194 54 E C -0.295 176.349 176.600 0.074 0.000 1.062 54 E CA -0.049 56.319 56.400 -0.052 0.000 0.867 54 E CB 0.181 29.850 29.700 -0.051 0.000 0.888 54 E HN 0.260 nan 8.360 nan 0.000 0.510 55 Y N 1.121 121.315 120.300 -0.176 0.000 2.457 55 Y HA 0.000 4.557 4.550 0.011 0.000 0.341 55 Y C 0.975 176.824 175.900 -0.084 0.000 1.240 55 Y CA -1.078 56.941 58.100 -0.136 0.000 1.437 55 Y CB 0.609 38.987 38.460 -0.137 0.000 1.328 55 Y HN -0.235 nan 8.280 nan 0.000 0.588 56 S N 4.276 120.009 115.700 0.055 0.000 3.517 56 S HA 0.369 4.846 4.470 0.011 0.000 0.284 56 S C -0.255 174.364 174.600 0.032 0.000 1.260 56 S CA -0.284 57.926 58.200 0.018 0.000 0.975 56 S CB -0.979 62.210 63.200 -0.020 0.000 1.540 56 S HN 0.349 nan 8.310 nan 0.000 0.506 57 L N 1.404 122.654 121.223 0.045 0.000 2.371 57 L HA 0.585 4.931 4.340 0.011 0.000 0.262 57 L C 0.528 177.407 176.870 0.016 0.000 1.006 57 L CA -0.952 53.912 54.840 0.040 0.000 0.818 57 L CB 1.243 43.343 42.059 0.068 0.000 1.354 57 L HN 0.426 nan 8.230 nan 0.000 0.415 58 E N 0.578 120.784 120.200 0.010 0.000 2.437 58 E HA -0.033 4.324 4.350 0.011 0.000 0.263 58 E C 0.662 177.251 176.600 -0.018 0.000 1.030 58 E CA 0.040 56.438 56.400 -0.004 0.000 0.934 58 E CB 0.490 30.189 29.700 -0.001 0.000 0.943 58 E HN 0.717 nan 8.360 nan 0.000 0.444 59 E N 0.517 120.699 120.200 -0.030 0.000 2.085 59 E HA -0.207 4.150 4.350 0.011 0.000 0.194 59 E C 2.040 178.590 176.600 -0.083 0.000 0.994 59 E CA 2.055 58.427 56.400 -0.047 0.000 0.801 59 E CB 0.005 29.680 29.700 -0.042 0.000 0.743 59 E HN 0.838 nan 8.360 nan 0.000 0.453 60 E N -0.166 119.972 120.200 -0.103 0.000 2.150 60 E HA -0.158 4.198 4.350 0.011 0.000 0.193 60 E C 2.153 178.577 176.600 -0.293 0.000 0.985 60 E CA 1.086 57.360 56.400 -0.211 0.000 0.814 60 E CB -0.405 29.195 29.700 -0.167 0.000 0.752 60 E HN 0.321 nan 8.360 nan 0.000 0.466 61 I N 1.449 121.955 120.570 -0.107 0.000 2.252 61 I HA -0.225 3.951 4.170 0.011 0.000 0.245 61 I C 2.470 178.584 176.117 -0.004 0.000 1.102 61 I CA 1.241 62.534 61.300 -0.011 0.000 1.385 61 I CB -0.228 37.793 38.000 0.036 0.000 1.064 61 I HN 0.048 nan 8.210 nan 0.000 0.414 62 K N 0.774 121.158 120.400 -0.027 0.000 2.103 62 K HA -0.220 4.107 4.320 0.011 0.000 0.207 62 K C 2.331 178.918 176.600 -0.021 0.000 1.048 62 K CA 1.883 58.159 56.287 -0.019 0.000 0.930 62 K CB -0.292 32.186 32.500 -0.036 0.000 0.716 62 K HN 0.477 nan 8.250 nan 0.000 0.444 63 E N 0.938 121.088 120.200 -0.082 0.000 2.107 63 E HA -0.165 4.192 4.350 0.011 0.000 0.191 63 E C 1.624 178.228 176.600 0.008 0.000 0.982 63 E CA 1.318 57.672 56.400 -0.077 0.000 0.809 63 E CB -0.824 28.784 29.700 -0.154 0.000 0.756 63 E HN 0.618 nan 8.360 nan 0.000 0.459 64 H N -0.626 118.470 119.070 0.043 0.000 2.363 64 H HA 0.172 4.736 4.556 0.013 0.000 0.301 64 H C 2.347 177.724 175.328 0.083 0.000 1.074 64 H CA 0.926 57.006 56.048 0.053 0.000 1.354 64 H CB 0.134 29.913 29.762 0.027 0.000 1.397 64 H HN 0.310 nan 8.280 nan 0.000 0.516 65 I N 0.533 121.227 120.570 0.208 0.000 2.179 65 I HA -0.313 3.864 4.170 0.011 0.000 0.242 65 I C 2.704 178.997 176.117 0.293 0.000 1.088 65 I CA 1.521 62.963 61.300 0.236 0.000 1.357 65 I CB -0.199 37.932 38.000 0.219 0.000 1.051 65 I HN 0.345 nan 8.210 nan 0.000 0.409 66 S N 1.409 117.219 115.700 0.183 0.000 2.382 66 S HA -0.261 4.215 4.470 0.011 0.000 0.228 66 S C 2.023 176.727 174.600 0.172 0.000 1.027 66 S CA 1.494 59.784 58.200 0.150 0.000 0.991 66 S CB -0.467 62.764 63.200 0.052 0.000 0.823 66 S HN 0.570 nan 8.310 nan 0.000 0.469 67 K N -0.441 120.058 120.400 0.165 0.000 2.167 67 K HA -0.087 4.240 4.320 0.011 0.000 0.203 67 K C 2.161 178.860 176.600 0.165 0.000 1.052 67 K CA 1.028 57.405 56.287 0.150 0.000 0.956 67 K CB -0.687 31.898 32.500 0.140 0.000 0.735 67 K HN 0.432 nan 8.250 nan 0.000 0.451 68 Y N 0.813 121.143 120.300 0.049 0.000 2.114 68 Y HA -0.225 4.330 4.550 0.009 0.000 0.284 68 Y C 1.589 177.493 175.900 0.007 0.000 1.143 68 Y CA 1.667 59.747 58.100 -0.034 0.000 1.135 68 Y CB -0.190 38.131 38.460 -0.231 0.000 0.980 68 Y HN 0.003 nan 8.280 nan 0.000 0.499 69 Y N 0.476 120.987 120.300 0.352 0.000 2.439 69 Y HA -0.075 4.482 4.550 0.011 0.000 0.292 69 Y C 2.466 178.556 175.900 0.317 0.000 1.130 69 Y CA 1.253 59.565 58.100 0.353 0.000 1.254 69 Y CB -0.492 38.227 38.460 0.431 0.000 1.000 69 Y HN 0.109 nan 8.280 nan 0.000 0.554 70 K N 0.179 120.762 120.400 0.304 0.000 2.057 70 K HA -0.197 4.130 4.320 0.011 0.000 0.207 70 K C 2.022 178.739 176.600 0.195 0.000 1.049 70 K CA 1.304 57.716 56.287 0.208 0.000 0.931 70 K CB -0.404 32.168 32.500 0.120 0.000 0.714 70 K HN 0.258 nan 8.250 nan 0.000 0.440 71 L N 1.371 122.661 121.223 0.111 0.000 2.056 71 L HA -0.124 4.223 4.340 0.011 0.000 0.207 71 L C 2.147 178.981 176.870 -0.059 0.000 1.078 71 L CA 1.210 56.092 54.840 0.070 0.000 0.749 71 L CB -0.591 41.502 42.059 0.056 0.000 0.901 71 L HN 0.267 nan 8.230 nan 0.000 0.433 72 L N -1.054 120.030 121.223 -0.232 0.000 1.990 72 L HA -0.249 4.098 4.340 0.011 0.000 0.213 72 L C 2.230 178.880 176.870 -0.367 0.000 1.072 72 L CA 2.060 56.531 54.840 -0.616 0.000 0.755 72 L CB -0.846 41.011 42.059 -0.336 0.000 0.889 72 L HN 0.224 nan 8.230 nan 0.000 0.432 73 F N 0.090 120.000 119.950 -0.067 0.000 2.075 73 F HA -0.206 4.329 4.527 0.013 0.000 0.297 73 F C 2.380 178.234 175.800 0.090 0.000 1.113 73 F CA 1.791 59.813 58.000 0.037 0.000 1.218 73 F CB -0.654 38.404 39.000 0.097 0.000 0.984 73 F HN 0.157 nan 8.300 nan 0.000 0.472 74 D N -1.004 119.580 120.400 0.307 0.000 2.104 74 D HA -0.245 4.402 4.640 0.011 0.000 0.194 74 D C 1.992 178.351 176.300 0.098 0.000 0.994 74 D CA 1.385 55.507 54.000 0.203 0.000 0.830 74 D CB -0.782 40.134 40.800 0.193 0.000 0.959 74 D HN 0.272 nan 8.370 nan 0.000 0.452 75 Y N 1.359 121.639 120.300 -0.034 0.000 2.181 75 Y HA -0.130 4.427 4.550 0.011 0.000 0.288 75 Y C 1.757 177.626 175.900 -0.052 0.000 1.146 75 Y CA 1.447 59.530 58.100 -0.027 0.000 1.164 75 Y CB 0.107 38.559 38.460 -0.012 0.000 0.982 75 Y HN -0.030 nan 8.280 nan 0.000 0.515 76 N N -2.224 116.462 118.700 -0.024 0.000 2.322 76 N HA -0.005 4.741 4.740 0.011 0.000 0.181 76 N C 1.206 176.703 175.510 -0.021 0.000 1.088 76 N CA 0.846 53.858 53.050 -0.063 0.000 0.885 76 N CB -0.027 38.359 38.487 -0.169 0.000 1.013 76 N HN 0.310 nan 8.380 nan 0.000 0.472 77 C N 0.576 119.889 119.300 0.022 0.000 2.674 77 C HA 0.362 4.828 4.460 0.011 0.000 0.276 77 C C 0.967 176.010 174.990 0.087 0.000 1.300 77 C CA -0.314 58.782 59.018 0.130 0.000 1.732 77 C CB -0.367 27.555 27.740 0.303 0.000 2.076 77 C HN 0.165 nan 8.230 nan 0.000 0.548 78 L N 0.525 121.711 121.223 -0.060 0.000 2.322 78 L HA 0.667 5.013 4.340 0.011 0.000 0.281 78 L C 0.971 177.802 176.870 -0.064 0.000 1.014 78 L CA 0.574 55.355 54.840 -0.098 0.000 0.815 78 L CB 1.278 43.196 42.059 -0.235 0.000 1.247 78 L HN 0.336 nan 8.230 nan 0.000 0.421 79 G N 1.672 110.459 108.800 -0.022 0.000 2.367 79 G HA2 -0.130 3.836 3.960 0.011 0.000 0.181 79 G HA3 -0.130 3.836 3.960 0.011 0.000 0.181 79 G C 0.331 175.233 174.900 0.004 0.000 1.000 79 G CA -0.335 44.749 45.100 -0.026 0.000 0.693 79 G HN 0.951 nan 8.290 nan 0.000 0.480 80 G N -0.183 108.634 108.800 0.028 0.000 2.557 80 G HA2 0.524 4.491 3.960 0.011 0.000 0.292 80 G HA3 0.524 4.491 3.960 0.011 0.000 0.292 80 G C 0.768 175.691 174.900 0.038 0.000 1.237 80 G CA 0.149 45.274 45.100 0.041 0.000 0.978 80 G HN 0.232 nan 8.290 nan 0.000 0.498 81 K N -0.507 119.915 120.400 0.036 0.000 2.366 81 K HA -0.011 4.315 4.320 0.011 0.000 0.198 81 K C 0.580 177.170 176.600 -0.016 0.000 1.044 81 K CA 0.747 57.047 56.287 0.021 0.000 0.973 81 K CB -0.106 32.415 32.500 0.035 0.000 0.767 81 K HN 0.654 nan 8.250 nan 0.000 0.475 82 N N 0.525 119.204 118.700 -0.035 0.000 2.741 82 N HA -0.203 4.544 4.740 0.011 0.000 0.250 82 N C 0.201 175.573 175.510 -0.230 0.000 1.115 82 N CA 0.197 53.182 53.050 -0.108 0.000 0.724 82 N CB -0.884 37.593 38.487 -0.016 0.000 1.090 82 N HN 0.239 nan 8.380 nan 0.000 0.558 83 N N 0.652 119.234 118.700 -0.197 0.000 2.104 83 N HA -0.100 4.647 4.740 0.011 0.000 0.190 83 N C 1.657 176.956 175.510 -0.351 0.000 1.024 83 N CA 1.272 54.173 53.050 -0.249 0.000 0.853 83 N CB -0.066 38.289 38.487 -0.221 0.000 1.008 83 N HN 0.518 nan 8.380 nan 0.000 0.424 84 R N -0.020 120.252 120.500 -0.379 0.000 2.075 84 R HA -0.012 4.335 4.340 0.011 0.000 0.232 84 R C 2.361 178.430 176.300 -0.386 0.000 1.126 84 R CA 1.295 57.155 56.100 -0.400 0.000 0.963 84 R CB -0.518 29.575 30.300 -0.344 0.000 0.858 84 R HN 0.218 nan 8.270 nan 0.000 0.435 85 G N 0.630 109.152 108.800 -0.463 0.000 2.394 85 G HA2 -0.191 3.775 3.960 0.011 0.000 0.215 85 G HA3 -0.191 3.775 3.960 0.011 0.000 0.215 85 G C 1.546 175.874 174.900 -0.953 0.000 1.165 85 G CA 0.670 45.325 45.100 -0.742 0.000 0.784 85 G HN 0.117 nan 8.290 nan 0.000 0.535 86 I N 0.539 120.606 120.570 -0.838 0.000 2.286 86 I HA -0.040 4.136 4.170 0.011 0.000 0.248 86 I C 2.666 178.555 176.117 -0.379 0.000 1.115 86 I CA 0.727 61.662 61.300 -0.607 0.000 1.392 86 I CB -0.932 36.828 38.000 -0.400 0.000 1.065 86 I HN 0.270 nan 8.210 nan 0.000 0.418 87 L N 0.601 121.624 121.223 -0.333 0.000 2.042 87 L HA -0.133 4.213 4.340 0.011 0.000 0.210 87 L C 2.510 179.258 176.870 -0.203 0.000 1.076 87 L CA 1.905 56.604 54.840 -0.236 0.000 0.749 87 L CB -0.690 41.225 42.059 -0.240 0.000 0.893 87 L HN 0.176 nan 8.230 nan 0.000 0.432 88 V N -1.048 118.716 119.914 -0.250 0.000 2.261 88 V HA -0.335 3.791 4.120 0.011 0.000 0.246 88 V C 2.636 178.643 176.094 -0.145 0.000 1.047 88 V CA 1.893 64.080 62.300 -0.189 0.000 1.015 88 V CB -0.649 31.046 31.823 -0.213 0.000 0.642 88 V HN 0.370 nan 8.190 nan 0.000 0.446 89 I N -0.303 120.130 120.570 -0.229 0.000 2.118 89 I HA -0.268 3.909 4.170 0.011 0.000 0.241 89 I C 2.352 178.409 176.117 -0.100 0.000 1.070 89 I CA 1.728 62.913 61.300 -0.192 0.000 1.327 89 I CB -1.146 36.695 38.000 -0.265 0.000 1.034 89 I HN 0.351 nan 8.210 nan 0.000 0.405 90 L N -0.592 120.587 121.223 -0.074 0.000 2.093 90 L HA -0.157 4.190 4.340 0.011 0.000 0.208 90 L C 2.607 179.556 176.870 0.132 0.000 1.085 90 L CA 1.189 56.067 54.840 0.063 0.000 0.755 90 L CB -0.577 41.490 42.059 0.014 0.000 0.904 90 L HN 0.265 nan 8.230 nan 0.000 0.435 91 I N -0.816 119.775 120.570 0.035 0.000 2.202 91 I HA -0.317 3.860 4.170 0.011 0.000 0.242 91 I C 2.548 178.707 176.117 0.070 0.000 1.091 91 I CA 1.653 62.976 61.300 0.039 0.000 1.368 91 I CB -0.922 37.061 38.000 -0.029 0.000 1.058 91 I HN 0.252 nan 8.210 nan 0.000 0.410 92 Y N 1.934 122.195 120.300 -0.065 0.000 2.207 92 Y HA -0.276 4.281 4.550 0.011 0.000 0.287 92 Y C 2.679 178.530 175.900 -0.081 0.000 1.156 92 Y CA 2.213 60.272 58.100 -0.068 0.000 1.182 92 Y CB -0.275 38.124 38.460 -0.102 0.000 0.979 92 Y HN 0.283 nan 8.280 nan 0.000 0.521 93 E N -1.242 118.869 120.200 -0.149 0.000 2.047 93 E HA -0.244 4.113 4.350 0.011 0.000 0.191 93 E C 1.492 177.907 176.600 -0.308 0.000 0.987 93 E CA 1.583 57.797 56.400 -0.309 0.000 0.799 93 E CB -0.422 29.108 29.700 -0.284 0.000 0.752 93 E HN 0.638 nan 8.360 nan 0.000 0.449 94 Y N -0.236 120.005 120.300 -0.099 0.000 2.500 94 Y HA 0.119 4.676 4.550 0.011 0.000 0.270 94 Y C 0.925 176.833 175.900 0.014 0.000 1.134 94 Y CA -0.389 57.682 58.100 -0.047 0.000 1.293 94 Y CB 0.631 39.085 38.460 -0.010 0.000 1.063 94 Y HN -0.111 nan 8.280 nan 0.000 0.534 101 N N 0.394 118.672 118.700 -0.702 0.000 2.447 101 N HA 0.537 5.283 4.740 0.011 0.000 0.271 101 N C 0.868 175.936 175.510 -0.737 0.000 1.226 101 N CA 0.522 53.188 53.050 -0.640 0.000 0.980 101 N CB 1.643 39.968 38.487 -0.270 0.000 1.206 101 N HN 0.974 nan 8.380 nan 0.000 0.558 102 S N -1.072 114.374 115.700 -0.423 0.000 2.383 102 S HA -0.150 4.327 4.470 0.011 0.000 0.227 102 S C 1.656 176.287 174.600 0.051 0.000 1.026 102 S CA 1.498 59.584 58.200 -0.189 0.000 0.981 102 S CB -0.847 62.300 63.200 -0.089 0.000 0.818 102 S HN 0.731 nan 8.310 nan 0.000 0.472 103 S N 0.328 116.048 115.700 0.034 0.000 2.461 103 S HA 0.091 4.567 4.470 0.011 0.000 0.228 103 S C 1.551 176.255 174.600 0.172 0.000 1.005 103 S CA 0.631 58.897 58.200 0.109 0.000 0.942 103 S CB -0.379 62.864 63.200 0.072 0.000 0.776 103 S HN 0.590 nan 8.310 nan 0.000 0.514 104 E N 0.523 120.841 120.200 0.196 0.000 2.072 104 E HA -0.021 4.336 4.350 0.011 0.000 0.190 104 E C 1.678 178.584 176.600 0.511 0.000 0.982 104 E CA 1.013 57.620 56.400 0.345 0.000 0.803 104 E CB -0.236 29.720 29.700 0.428 0.000 0.755 104 E HN 0.693 nan 8.360 nan 0.000 0.453 105 W N 1.379 122.763 121.300 0.141 0.000 2.350 105 W HA -0.193 4.473 4.660 0.011 0.000 0.289 105 W C 2.248 178.819 176.519 0.087 0.000 1.215 105 W CA 0.343 57.763 57.345 0.125 0.000 1.236 105 W CB 0.067 29.608 29.460 0.135 0.000 1.130 105 W HN 0.239 nan 8.180 nan 0.000 0.541 106 E N 0.982 121.387 120.200 0.342 0.000 2.107 106 E HA -0.186 4.171 4.350 0.011 0.000 0.191 106 E C 1.933 178.631 176.600 0.164 0.000 0.982 106 E CA 1.057 57.616 56.400 0.265 0.000 0.809 106 E CB 0.030 29.869 29.700 0.232 0.000 0.756 106 E HN 0.233 nan 8.360 nan 0.000 0.459 107 K N -0.044 120.424 120.400 0.113 0.000 2.155 107 K HA -0.024 4.303 4.320 0.011 0.000 0.203 107 K C 2.070 178.600 176.600 -0.118 0.000 1.052 107 K CA 0.847 57.148 56.287 0.024 0.000 0.948 107 K CB 0.034 32.564 32.500 0.050 0.000 0.728 107 K HN 0.062 nan 8.250 nan 0.000 0.448 108 A N 1.581 124.278 122.820 -0.204 0.000 1.897 108 A HA -0.013 4.314 4.320 0.011 0.000 0.215 108 A C 2.365 179.849 177.584 -0.167 0.000 1.181 108 A CA 1.547 53.385 52.037 -0.332 0.000 0.620 108 A CB -0.564 18.077 19.000 -0.599 0.000 0.821 108 A HN 0.287 nan 8.150 nan 0.000 0.443 109 A N -1.122 121.671 122.820 -0.045 0.000 2.015 109 A HA -0.144 4.183 4.320 0.011 0.000 0.219 109 A C 2.292 179.716 177.584 -0.266 0.000 1.163 109 A CA 1.492 53.571 52.037 0.071 0.000 0.646 109 A CB -1.326 17.875 19.000 0.335 0.000 0.806 109 A HN 0.763 nan 8.150 nan 0.000 0.448 110 C N -0.334 118.606 119.300 -0.601 0.000 2.436 110 C HA -0.076 4.390 4.460 0.011 0.000 0.277 110 C C 2.579 177.332 174.990 -0.394 0.000 1.241 110 C CA 1.324 59.759 59.018 -0.972 0.000 1.721 110 C CB -1.463 25.877 27.740 -0.666 0.000 2.043 110 C HN 0.594 nan 8.230 nan 0.000 0.472 111 L N 1.227 122.338 121.223 -0.188 0.000 2.093 111 L HA -0.050 4.297 4.340 0.011 0.000 0.208 111 L C 3.043 179.927 176.870 0.023 0.000 1.085 111 L CA 1.516 56.349 54.840 -0.012 0.000 0.755 111 L CB -0.898 41.181 42.059 0.034 0.000 0.904 111 L HN 0.469 nan 8.230 nan 0.000 0.435 112 A N -0.469 122.319 122.820 -0.053 0.000 1.933 112 A HA -0.231 4.096 4.320 0.011 0.000 0.218 112 A C 1.945 179.549 177.584 0.032 0.000 1.175 112 A CA 1.522 53.511 52.037 -0.080 0.000 0.628 112 A CB -0.855 18.059 19.000 -0.144 0.000 0.814 112 A HN 0.531 nan 8.150 nan 0.000 0.444 113 W N -1.114 120.256 121.300 0.116 0.000 2.476 113 W HA -0.065 4.601 4.660 0.010 0.000 0.281 113 W C 2.513 179.044 176.519 0.021 0.000 1.230 113 W CA 0.633 58.024 57.345 0.078 0.000 1.287 113 W CB -0.425 28.977 29.460 -0.096 0.000 1.108 113 W HN 0.333 nan 8.180 nan 0.000 0.567 114 C N 0.092 119.477 119.300 0.142 0.000 2.413 114 C HA -0.214 4.253 4.460 0.011 0.000 0.277 114 C C 2.445 177.535 174.990 0.167 0.000 1.265 114 C CA 0.890 59.925 59.018 0.028 0.000 1.752 114 C CB -1.371 26.242 27.740 -0.211 0.000 1.998 114 C HN 0.303 nan 8.230 nan 0.000 0.489 115 I N 0.377 121.093 120.570 0.243 0.000 2.439 115 I HA -0.105 4.071 4.170 0.011 0.000 0.251 115 I C 2.439 178.643 176.117 0.146 0.000 1.139 115 I CA 1.104 62.527 61.300 0.206 0.000 1.438 115 I CB -0.600 37.433 38.000 0.055 0.000 1.085 115 I HN 0.296 nan 8.210 nan 0.000 0.427 116 E N 1.038 121.326 120.200 0.146 0.000 2.150 116 E HA -0.107 4.250 4.350 0.011 0.000 0.193 116 E C 2.271 178.998 176.600 0.213 0.000 0.985 116 E CA 1.089 57.594 56.400 0.174 0.000 0.814 116 E CB -0.106 29.701 29.700 0.178 0.000 0.752 116 E HN 0.536 nan 8.360 nan 0.000 0.466 117 I N 0.571 121.272 120.570 0.218 0.000 2.252 117 I HA -0.244 3.933 4.170 0.011 0.000 0.245 117 I C 2.361 178.459 176.117 -0.032 0.000 1.102 117 I CA 0.412 61.774 61.300 0.104 0.000 1.385 117 I CB -0.128 37.927 38.000 0.092 0.000 1.064 117 I HN 0.078 nan 8.210 nan 0.000 0.414 118 L N 0.819 122.020 121.223 -0.036 0.000 2.017 118 L HA -0.261 4.086 4.340 0.011 0.000 0.208 118 L C 2.536 179.197 176.870 -0.347 0.000 1.073 118 L CA 1.979 56.688 54.840 -0.218 0.000 0.745 118 L CB -0.823 41.189 42.059 -0.077 0.000 0.894 118 L HN 0.231 nan 8.230 nan 0.000 0.432 119 Q N -0.259 119.552 119.800 0.019 0.000 2.112 119 Q HA -0.201 4.146 4.340 0.011 0.000 0.206 119 Q C 2.120 178.194 176.000 0.123 0.000 0.987 119 Q CA 2.351 58.284 55.803 0.216 0.000 0.858 119 Q CB -0.509 28.394 28.738 0.275 0.000 0.905 119 Q HN 0.584 nan 8.270 nan 0.000 0.420 120 A N 0.386 123.235 122.820 0.048 0.000 1.883 120 A HA -0.104 4.223 4.320 0.011 0.000 0.217 120 A C 2.343 179.910 177.584 -0.027 0.000 1.186 120 A CA 2.139 54.182 52.037 0.010 0.000 0.624 120 A CB -1.343 17.636 19.000 -0.034 0.000 0.822 120 A HN 0.593 nan 8.150 nan 0.000 0.444 121 A N -1.290 121.467 122.820 -0.104 0.000 1.933 121 A HA 0.044 4.370 4.320 0.011 0.000 0.218 121 A C 1.916 179.506 177.584 0.009 0.000 1.175 121 A CA 1.529 53.507 52.037 -0.097 0.000 0.628 121 A CB -0.680 18.226 19.000 -0.156 0.000 0.814 121 A HN 0.423 nan 8.150 nan 0.000 0.444 122 F N 0.395 120.333 119.950 -0.020 0.000 2.102 122 F HA -0.135 4.398 4.527 0.010 0.000 0.298 122 F C 2.207 178.009 175.800 0.004 0.000 1.105 122 F CA 1.299 59.266 58.000 -0.056 0.000 1.239 122 F CB -1.095 37.813 39.000 -0.153 0.000 0.991 122 F HN 0.336 nan 8.300 nan 0.000 0.474 123 L N -1.565 119.804 121.223 0.244 0.000 2.056 123 L HA -0.048 4.299 4.340 0.011 0.000 0.207 123 L C 2.004 178.980 176.870 0.177 0.000 1.078 123 L CA 1.319 56.272 54.840 0.189 0.000 0.749 123 L CB -1.847 40.316 42.059 0.174 0.000 0.901 123 L HN -0.079 nan 8.230 nan 0.000 0.433 124 V N 0.985 121.000 119.914 0.169 0.000 2.295 124 V HA -0.260 3.867 4.120 0.011 0.000 0.246 124 V C 3.059 179.252 176.094 0.165 0.000 1.049 124 V CA 1.909 64.334 62.300 0.209 0.000 1.024 124 V CB -1.322 30.607 31.823 0.176 0.000 0.648 124 V HN 0.652 nan 8.190 nan 0.000 0.447 125 A N -0.112 122.784 122.820 0.127 0.000 1.898 125 A HA -0.280 4.047 4.320 0.011 0.000 0.216 125 A C 2.042 179.651 177.584 0.043 0.000 1.181 125 A CA 2.091 54.177 52.037 0.082 0.000 0.620 125 A CB -0.685 18.373 19.000 0.097 0.000 0.819 125 A HN 0.588 nan 8.150 nan 0.000 0.442 126 D N -0.168 120.275 120.400 0.072 0.000 2.144 126 D HA -0.142 4.505 4.640 0.011 0.000 0.199 126 D C 1.275 177.590 176.300 0.026 0.000 0.984 126 D CA 1.489 55.516 54.000 0.045 0.000 0.834 126 D CB -0.120 40.722 40.800 0.070 0.000 0.955 126 D HN 0.377 nan 8.370 nan 0.000 0.465 127 D N -0.557 119.878 120.400 0.058 0.000 2.183 127 D HA -0.081 4.565 4.640 0.011 0.000 0.203 127 D C 2.302 178.442 176.300 -0.267 0.000 0.969 127 D CA 0.328 54.365 54.000 0.063 0.000 0.842 127 D CB -0.102 40.865 40.800 0.278 0.000 0.957 127 D HN 0.209 nan 8.370 nan 0.000 0.484 128 I N 0.998 121.342 120.570 -0.376 0.000 2.142 128 I HA -0.226 3.950 4.170 0.011 0.000 0.240 128 I C 2.670 178.581 176.117 -0.343 0.000 1.078 128 I CA 0.915 61.844 61.300 -0.618 0.000 1.343 128 I CB -0.826 37.012 38.000 -0.270 0.000 1.046 128 I HN 0.162 nan 8.210 nan 0.000 0.405 129 M N -0.396 119.109 119.600 -0.159 0.000 2.117 129 M HA -0.204 4.282 4.480 0.011 0.000 0.262 129 M C 1.437 177.696 176.300 -0.068 0.000 1.065 129 M CA 1.753 57.002 55.300 -0.085 0.000 1.114 129 M CB -0.516 32.059 32.600 -0.042 0.000 1.361 129 M HN 0.250 nan 8.290 nan 0.000 0.408 130 D N 0.125 120.491 120.400 -0.055 0.000 2.342 130 D HA 0.047 4.694 4.640 0.011 0.000 0.221 130 D C -0.131 176.175 176.300 0.010 0.000 1.101 130 D CA 0.204 54.197 54.000 -0.012 0.000 0.837 130 D CB 0.222 41.029 40.800 0.012 0.000 0.938 130 D HN 0.097 nan 8.370 nan 0.000 0.508 131 K N 0.552 120.937 120.400 -0.025 0.000 3.278 131 K HA -0.145 4.182 4.320 0.011 0.000 0.270 131 K C 0.566 177.287 176.600 0.201 0.000 0.955 131 K CA 0.543 56.880 56.287 0.083 0.000 0.723 131 K CB -1.967 30.585 32.500 0.087 0.000 1.382 131 K HN 0.264 nan 8.250 nan 0.000 0.461 132 G N 0.535 109.483 108.800 0.247 0.000 2.569 132 G HA2 0.176 4.143 3.960 0.011 0.000 0.249 132 G HA3 0.176 4.143 3.960 0.011 0.000 0.249 132 G C 0.846 175.927 174.900 0.302 0.000 1.216 132 G CA -0.076 45.179 45.100 0.259 0.000 0.845 132 G HN 0.357 nan 8.290 nan 0.000 0.568 133 E N -0.376 119.939 120.200 0.193 0.000 2.228 133 E HA 0.153 4.510 4.350 0.011 0.000 0.197 133 E C 0.713 177.413 176.600 0.167 0.000 0.909 133 E CA 0.663 57.158 56.400 0.158 0.000 0.911 133 E CB 0.234 30.003 29.700 0.116 0.000 0.887 133 E HN 0.329 nan 8.360 nan 0.000 0.481 134 M N 0.885 120.563 119.600 0.131 0.000 2.386 134 M HA 0.489 4.976 4.480 0.011 0.000 0.293 134 M C -0.884 175.476 176.300 0.101 0.000 1.120 134 M CA -0.519 54.839 55.300 0.095 0.000 0.909 134 M CB 2.179 34.791 32.600 0.021 0.000 1.661 134 M HN -0.138 nan 8.290 nan 0.000 0.452 135 R N 1.292 121.854 120.500 0.103 0.000 2.628 135 R HA 0.500 4.847 4.340 0.011 0.000 0.288 135 R C -0.434 175.885 176.300 0.032 0.000 0.980 135 R CA -0.691 55.462 56.100 0.087 0.000 0.891 135 R CB 1.912 32.293 30.300 0.136 0.000 1.188 135 R HN 0.723 nan 8.270 nan 0.000 0.450 136 R N 2.061 122.572 120.500 0.019 0.000 3.416 136 R HA -0.259 4.088 4.340 0.011 0.000 0.263 136 R C -0.221 176.053 176.300 -0.043 0.000 1.053 136 R CA 1.004 57.097 56.100 -0.012 0.000 0.705 136 R CB -1.394 28.891 30.300 -0.025 0.000 1.124 136 R HN 0.934 nan 8.270 nan 0.000 0.444 137 N N -4.847 113.831 118.700 -0.038 0.000 2.878 137 N HA -0.226 4.520 4.740 0.011 0.000 0.247 137 N C -0.158 175.293 175.510 -0.099 0.000 1.021 137 N CA 1.962 54.976 53.050 -0.061 0.000 0.873 137 N CB -0.755 37.702 38.487 -0.050 0.000 1.128 137 N HN 0.702 nan 8.380 nan 0.000 0.571 138 K N -0.129 120.216 120.400 -0.093 0.000 2.495 138 K HA 0.624 4.951 4.320 0.011 0.000 0.268 138 K C -0.555 176.041 176.600 -0.008 0.000 1.008 138 K CA -0.580 55.646 56.287 -0.102 0.000 0.882 138 K CB 0.667 33.123 32.500 -0.074 0.000 1.443 138 K HN 0.136 nan 8.250 nan 0.000 0.447 139 Y N 0.254 120.656 120.300 0.169 0.000 2.702 139 Y HA 0.145 4.704 4.550 0.014 0.000 0.336 139 Y C 1.193 177.243 175.900 0.250 0.000 1.235 139 Y CA -0.318 57.874 58.100 0.154 0.000 1.492 139 Y CB 0.495 39.014 38.460 0.099 0.000 1.308 139 Y HN 0.564 nan 8.280 nan 0.000 0.589 140 C N 4.523 124.027 119.300 0.341 0.000 2.642 140 C HA -0.169 4.298 4.460 0.011 0.000 0.420 140 C C 1.986 177.173 174.990 0.327 0.000 1.349 140 C CA -0.894 58.332 59.018 0.346 0.000 1.821 140 C CB -0.432 27.501 27.740 0.321 0.000 2.637 140 C HN 1.114 nan 8.230 nan 0.000 0.605 141 W N 2.951 124.426 121.300 0.293 0.000 2.302 141 W HA -0.266 4.404 4.660 0.017 0.000 0.320 141 W C 2.053 178.615 176.519 0.071 0.000 1.241 141 W CA 2.395 59.833 57.345 0.155 0.000 1.264 141 W CB -0.554 29.031 29.460 0.210 0.000 1.154 141 W HN 1.015 nan 8.180 nan 0.000 0.483 142 Y N 0.019 120.357 120.300 0.063 0.000 2.403 142 Y HA -0.104 4.444 4.550 -0.002 0.000 0.291 142 Y C 2.090 177.913 175.900 -0.128 0.000 1.143 142 Y CA 1.508 59.563 58.100 -0.075 0.000 1.257 142 Y CB -1.255 37.243 38.460 0.062 0.000 0.984 142 Y HN -0.093 nan 8.280 nan 0.000 0.550 143 L N 0.263 121.010 121.223 -0.794 0.000 2.341 143 L HA -0.001 4.345 4.340 0.011 0.000 0.214 143 L C 0.504 177.107 176.870 -0.444 0.000 1.115 143 L CA -0.236 54.192 54.840 -0.687 0.000 0.820 143 L CB -0.226 41.455 42.059 -0.631 0.000 0.944 143 L HN 0.153 nan 8.230 nan 0.000 0.452 144 L N 0.622 121.582 121.223 -0.438 0.000 2.483 144 L HA -0.080 4.267 4.340 0.011 0.000 0.276 144 L C 1.640 178.299 176.870 -0.353 0.000 1.213 144 L CA 0.735 55.325 54.840 -0.415 0.000 0.843 144 L CB -0.128 41.631 42.059 -0.500 0.000 1.107 144 L HN 0.117 nan 8.230 nan 0.000 0.487 145 K N 1.646 121.878 120.400 -0.280 0.000 2.026 145 K HA -0.156 4.170 4.320 0.011 0.000 0.208 145 K C 0.611 177.098 176.600 -0.188 0.000 1.048 145 K CA 1.604 57.768 56.287 -0.206 0.000 0.929 145 K CB 0.215 32.617 32.500 -0.164 0.000 0.713 145 K HN 0.604 nan 8.250 nan 0.000 0.439 146 D N 0.657 120.934 120.400 -0.205 0.000 2.349 146 D HA -0.059 4.587 4.640 0.011 0.000 0.224 146 D C 1.352 177.560 176.300 -0.153 0.000 1.029 146 D CA 0.261 54.170 54.000 -0.152 0.000 0.879 146 D CB 0.736 41.469 40.800 -0.112 0.000 0.906 146 D HN 0.112 nan 8.370 nan 0.000 0.528 147 V N -0.446 119.303 119.914 -0.275 0.000 3.001 147 V HA 0.101 4.228 4.120 0.011 0.000 0.228 147 V C -0.243 175.744 176.094 -0.180 0.000 1.204 147 V CA 0.581 62.710 62.300 -0.284 0.000 1.247 147 V CB 0.481 31.817 31.823 -0.811 0.000 1.093 147 V HN 0.069 nan 8.190 nan 0.000 0.504 148 E N -0.460 119.614 120.200 -0.210 0.000 8.957 148 E HA -0.222 4.134 4.350 0.011 0.000 0.219 148 E C 0.713 177.335 176.600 0.037 0.000 1.448 148 E CA 0.557 56.910 56.400 -0.078 0.000 2.519 148 E CB -1.333 28.337 29.700 -0.050 0.000 1.189 148 E HN 0.494 nan 8.360 nan 0.000 0.444 149 T N 0.518 115.141 114.554 0.115 0.000 2.737 149 T HA -0.214 4.143 4.350 0.011 0.000 0.265 149 T C 2.102 176.864 174.700 0.104 0.000 1.038 149 T CA 2.717 64.906 62.100 0.147 0.000 1.144 149 T CB -0.431 68.509 68.868 0.120 0.000 0.866 149 T HN 0.584 nan 8.240 nan 0.000 0.434 150 K N 2.602 123.044 120.400 0.070 0.000 2.030 150 K HA -0.294 4.033 4.320 0.011 0.000 0.222 150 K C 2.041 178.698 176.600 0.094 0.000 1.056 150 K CA 2.268 58.593 56.287 0.063 0.000 0.957 150 K CB -1.537 30.984 32.500 0.035 0.000 0.727 150 K HN 0.431 nan 8.250 nan 0.000 0.452 151 N N -0.014 118.745 118.700 0.098 0.000 2.142 151 N HA -0.049 4.698 4.740 0.011 0.000 0.186 151 N C 2.237 177.923 175.510 0.292 0.000 1.023 151 N CA 1.561 54.713 53.050 0.170 0.000 0.852 151 N CB -0.395 38.186 38.487 0.158 0.000 0.998 151 N HN 0.571 nan 8.380 nan 0.000 0.424 152 A N 1.175 124.166 122.820 0.285 0.000 1.908 152 A HA -0.116 4.211 4.320 0.011 0.000 0.218 152 A C 2.566 180.327 177.584 0.294 0.000 1.181 152 A CA 1.413 53.698 52.037 0.412 0.000 0.627 152 A CB -0.861 18.375 19.000 0.393 0.000 0.818 152 A HN 0.106 nan 8.150 nan 0.000 0.445 153 V N 0.790 120.821 119.914 0.196 0.000 2.255 153 V HA -0.292 3.835 4.120 0.011 0.000 0.247 153 V C 2.479 178.667 176.094 0.157 0.000 1.051 153 V CA 2.427 64.812 62.300 0.141 0.000 1.018 153 V CB -1.091 30.791 31.823 0.098 0.000 0.641 153 V HN 0.723 nan 8.190 nan 0.000 0.445 154 N N 0.328 119.136 118.700 0.181 0.000 2.120 154 N HA -0.167 4.580 4.740 0.011 0.000 0.188 154 N C 1.456 177.115 175.510 0.250 0.000 1.024 154 N CA 1.610 54.778 53.050 0.197 0.000 0.852 154 N CB -0.295 38.308 38.487 0.195 0.000 1.003 154 N HN 0.465 nan 8.380 nan 0.000 0.424 155 D N -0.494 120.096 120.400 0.316 0.000 2.144 155 D HA -0.086 4.560 4.640 0.011 0.000 0.200 155 D C 2.038 178.440 176.300 0.170 0.000 0.978 155 D CA 0.520 54.720 54.000 0.334 0.000 0.833 155 D CB -0.388 40.683 40.800 0.452 0.000 0.961 155 D HN 0.074 nan 8.370 nan 0.000 0.470 156 V N 0.846 120.853 119.914 0.154 0.000 2.282 156 V HA -0.251 3.875 4.120 0.011 0.000 0.249 156 V C 2.556 178.709 176.094 0.098 0.000 1.057 156 V CA 1.352 63.705 62.300 0.089 0.000 1.032 156 V CB -0.439 31.439 31.823 0.090 0.000 0.645 156 V HN 0.156 nan 8.190 nan 0.000 0.447 157 L N -1.129 120.174 121.223 0.133 0.000 2.093 157 L HA -0.134 4.213 4.340 0.011 0.000 0.208 157 L C 2.256 179.235 176.870 0.181 0.000 1.085 157 L CA 1.363 56.306 54.840 0.172 0.000 0.755 157 L CB -0.443 41.708 42.059 0.154 0.000 0.904 157 L HN 0.315 nan 8.230 nan 0.000 0.435 158 L N -0.846 120.470 121.223 0.156 0.000 2.027 158 L HA -0.212 4.135 4.340 0.011 0.000 0.206 158 L C 2.361 179.229 176.870 -0.003 0.000 1.074 158 L CA 1.512 56.428 54.840 0.128 0.000 0.745 158 L CB -0.170 41.988 42.059 0.164 0.000 0.898 158 L HN 0.126 nan 8.230 nan 0.000 0.433 159 L N -1.403 119.767 121.223 -0.089 0.000 2.042 159 L HA -0.273 4.074 4.340 0.011 0.000 0.210 159 L C 2.544 179.323 176.870 -0.152 0.000 1.076 159 L CA 1.600 56.279 54.840 -0.267 0.000 0.749 159 L CB -0.779 41.091 42.059 -0.315 0.000 0.893 159 L HN 0.367 nan 8.230 nan 0.000 0.432 160 Y N 0.851 121.065 120.300 -0.144 0.000 2.181 160 Y HA -0.215 4.342 4.550 0.012 0.000 0.288 160 Y C 2.448 178.339 175.900 -0.014 0.000 1.146 160 Y CA 1.563 59.605 58.100 -0.098 0.000 1.164 160 Y CB -0.222 38.218 38.460 -0.033 0.000 0.982 160 Y HN 0.198 nan 8.280 nan 0.000 0.515 161 N N -0.362 118.316 118.700 -0.037 0.000 2.457 161 N HA -0.108 4.639 4.740 0.011 0.000 0.180 161 N C 1.997 177.435 175.510 -0.120 0.000 1.050 161 N CA 1.067 54.104 53.050 -0.021 0.000 0.906 161 N CB -0.175 38.384 38.487 0.120 0.000 0.968 161 N HN 0.517 nan 8.380 nan 0.000 0.445 162 S N 0.944 116.435 115.700 -0.348 0.000 2.402 162 S HA -0.037 4.440 4.470 0.011 0.000 0.229 162 S C 2.059 176.364 174.600 -0.492 0.000 1.021 162 S CA 0.384 58.111 58.200 -0.788 0.000 0.974 162 S CB -0.480 61.972 63.200 -1.245 0.000 0.800 162 S HN 0.185 nan 8.310 nan 0.000 0.484 163 I N 0.368 120.648 120.570 -0.484 0.000 2.151 163 I HA -0.234 3.942 4.170 0.011 0.000 0.243 163 I C 2.269 177.988 176.117 -0.664 0.000 1.080 163 I CA 1.881 62.796 61.300 -0.641 0.000 1.339 163 I CB -0.519 36.911 38.000 -0.950 0.000 1.039 163 I HN 0.286 nan 8.210 nan 0.000 0.409 164 Y N 0.244 120.312 120.300 -0.387 0.000 2.395 164 Y HA -0.154 4.402 4.550 0.010 0.000 0.293 164 Y C 2.412 178.234 175.900 -0.131 0.000 1.123 164 Y CA 0.847 58.782 58.100 -0.275 0.000 1.227 164 Y CB -0.390 37.917 38.460 -0.255 0.000 1.012 164 Y HN 0.027 nan 8.280 nan 0.000 0.552 165 K N 1.048 121.452 120.400 0.005 0.000 2.097 165 K HA -0.079 4.248 4.320 0.011 0.000 0.205 165 K C 1.659 178.273 176.600 0.024 0.000 1.050 165 K CA 1.344 57.637 56.287 0.010 0.000 0.938 165 K CB -0.638 31.904 32.500 0.070 0.000 0.718 165 K HN 0.327 nan 8.250 nan 0.000 0.442 166 L N 0.079 121.301 121.223 -0.001 0.000 2.093 166 L HA -0.060 4.287 4.340 0.011 0.000 0.208 166 L C 2.235 179.197 176.870 0.153 0.000 1.085 166 L CA 0.982 55.887 54.840 0.109 0.000 0.755 166 L CB -0.300 41.779 42.059 0.034 0.000 0.904 166 L HN 0.128 nan 8.230 nan 0.000 0.435 167 I N -0.493 120.088 120.570 0.018 0.000 2.394 167 I HA -0.251 3.926 4.170 0.011 0.000 0.251 167 I C 2.564 178.827 176.117 0.243 0.000 1.136 167 I CA 1.059 62.418 61.300 0.098 0.000 1.425 167 I CB -0.248 37.740 38.000 -0.019 0.000 1.079 167 I HN 0.319 nan 8.210 nan 0.000 0.425 168 E N 1.697 122.023 120.200 0.210 0.000 2.031 168 E HA -0.218 4.139 4.350 0.011 0.000 0.193 168 E C 2.367 178.937 176.600 -0.050 0.000 0.994 168 E CA 1.376 57.839 56.400 0.104 0.000 0.800 168 E CB -0.003 29.756 29.700 0.098 0.000 0.752 168 E HN 0.433 nan 8.360 nan 0.000 0.447 169 I N -0.208 120.335 120.570 -0.045 0.000 2.208 169 I HA -0.285 3.892 4.170 0.011 0.000 0.245 169 I C 1.647 177.583 176.117 -0.301 0.000 1.097 169 I CA 1.357 62.531 61.300 -0.210 0.000 1.363 169 I CB -0.136 37.688 38.000 -0.292 0.000 1.051 169 I HN 0.227 nan 8.210 nan 0.000 0.413 170 Y N -1.262 119.045 120.300 0.010 0.000 2.481 170 Y HA 0.188 4.744 4.550 0.011 0.000 0.258 170 Y C 1.417 177.322 175.900 0.008 0.000 1.103 170 Y CA 0.141 58.261 58.100 0.032 0.000 1.287 170 Y CB 0.503 39.016 38.460 0.089 0.000 1.108 170 Y HN -0.003 nan 8.280 nan 0.000 0.529 171 L N -1.543 119.743 121.223 0.104 0.000 3.217 171 L HA 0.290 4.636 4.340 0.011 0.000 0.288 171 L C 2.207 178.971 176.870 -0.177 0.000 1.202 171 L CA 0.306 55.188 54.840 0.069 0.000 1.027 171 L CB -0.317 41.862 42.059 0.199 0.000 1.427 171 L HN -0.046 nan 8.230 nan 0.000 0.600 172 R N 0.624 120.848 120.500 -0.460 0.000 2.140 172 R HA -0.215 4.132 4.340 0.011 0.000 0.250 172 R C 1.592 177.557 176.300 -0.558 0.000 1.150 172 R CA 2.685 58.225 56.100 -0.934 0.000 0.966 172 R CB -1.848 28.141 30.300 -0.517 0.000 0.869 172 R HN 0.639 nan 8.270 nan 0.000 0.445 173 N N -0.093 118.460 118.700 -0.244 0.000 2.336 173 N HA 0.030 4.776 4.740 0.011 0.000 0.189 173 N C -0.337 175.158 175.510 -0.025 0.000 1.113 173 N CA -0.220 52.765 53.050 -0.109 0.000 0.858 173 N CB 0.477 38.922 38.487 -0.070 0.000 0.970 173 N HN 0.487 nan 8.380 nan 0.000 0.471 174 E N 0.509 120.713 120.200 0.007 0.000 2.383 174 E HA -0.001 4.356 4.350 0.011 0.000 0.264 174 E C 0.840 177.509 176.600 0.115 0.000 1.050 174 E CA 0.073 56.520 56.400 0.079 0.000 0.896 174 E CB 1.138 30.906 29.700 0.113 0.000 0.982 174 E HN 0.226 nan 8.360 nan 0.000 0.424 175 S N 0.139 115.902 115.700 0.106 0.000 2.515 175 S HA -0.108 4.369 4.470 0.011 0.000 0.231 175 S C 1.774 176.447 174.600 0.121 0.000 0.987 175 S CA 0.698 58.961 58.200 0.106 0.000 0.936 175 S CB -0.529 62.720 63.200 0.082 0.000 0.766 175 S HN 0.650 nan 8.310 nan 0.000 0.528 176 C N -1.365 118.016 119.300 0.136 0.000 2.697 176 C HA 0.401 4.868 4.460 0.011 0.000 0.267 176 C C 2.019 177.098 174.990 0.149 0.000 1.278 176 C CA -0.604 58.487 59.018 0.121 0.000 1.708 176 C CB -2.173 25.636 27.740 0.114 0.000 1.860 176 C HN 0.485 nan 8.230 nan 0.000 0.589 177 Y N 3.184 123.517 120.300 0.054 0.000 1.997 177 Y HA -0.285 4.271 4.550 0.011 0.000 0.265 177 Y C 2.304 178.241 175.900 0.062 0.000 1.193 177 Y CA 2.527 60.660 58.100 0.055 0.000 1.106 177 Y CB -0.860 37.627 38.460 0.045 0.000 0.940 177 Y HN 0.236 nan 8.280 nan 0.000 0.494 178 V N 0.623 120.480 119.914 -0.096 0.000 2.343 178 V HA -0.292 3.835 4.120 0.011 0.000 0.247 178 V C 2.167 178.205 176.094 -0.093 0.000 1.051 178 V CA 2.161 64.353 62.300 -0.180 0.000 1.036 178 V CB -0.748 31.048 31.823 -0.044 0.000 0.654 178 V HN 0.413 nan 8.190 nan 0.000 0.451 179 D N 0.020 120.405 120.400 -0.026 0.000 2.117 179 D HA -0.127 4.520 4.640 0.011 0.000 0.197 179 D C 2.203 178.507 176.300 0.006 0.000 0.987 179 D CA 1.264 55.255 54.000 -0.016 0.000 0.829 179 D CB -0.319 40.470 40.800 -0.019 0.000 0.961 179 D HN 0.308 nan 8.370 nan 0.000 0.460 180 V N 1.558 121.492 119.914 0.033 0.000 2.255 180 V HA -0.258 3.869 4.120 0.011 0.000 0.247 180 V C 2.885 179.103 176.094 0.206 0.000 1.051 180 V CA 1.929 64.299 62.300 0.116 0.000 1.018 180 V CB -0.800 31.110 31.823 0.144 0.000 0.641 180 V HN 0.285 nan 8.190 nan 0.000 0.445 181 I N -0.968 119.642 120.570 0.067 0.000 2.454 181 I HA -0.012 4.165 4.170 0.011 0.000 0.254 181 I C 2.415 178.657 176.117 0.207 0.000 1.156 181 I CA 1.252 62.641 61.300 0.148 0.000 1.433 181 I CB -1.978 35.989 38.000 -0.054 0.000 1.082 181 I HN 0.339 nan 8.210 nan 0.000 0.432 182 A N 1.203 124.079 122.820 0.095 0.000 1.897 182 A HA -0.098 4.229 4.320 0.011 0.000 0.215 182 A C 2.395 180.058 177.584 0.133 0.000 1.181 182 A CA 2.221 54.310 52.037 0.087 0.000 0.620 182 A CB -1.487 17.530 19.000 0.028 0.000 0.821 182 A HN 0.579 nan 8.150 nan 0.000 0.443 183 T N -0.363 114.259 114.554 0.113 0.000 2.684 183 T HA -0.157 4.200 4.350 0.011 0.000 0.267 183 T C 1.564 176.325 174.700 0.101 0.000 1.036 183 T CA 1.732 63.871 62.100 0.065 0.000 1.148 183 T CB -0.487 68.342 68.868 -0.065 0.000 0.863 183 T HN 0.389 nan 8.240 nan 0.000 0.436 184 F N 1.160 121.173 119.950 0.105 0.000 2.134 184 F HA -0.033 4.500 4.527 0.010 0.000 0.299 184 F C 2.735 178.697 175.800 0.269 0.000 1.097 184 F CA 1.197 59.282 58.000 0.142 0.000 1.264 184 F CB -0.234 38.774 39.000 0.013 0.000 1.001 184 F HN -0.035 nan 8.300 nan 0.000 0.479 185 R N 0.481 121.267 120.500 0.477 0.000 2.066 185 R HA -0.159 4.188 4.340 0.011 0.000 0.232 185 R C 1.812 178.257 176.300 0.242 0.000 1.131 185 R CA 2.025 58.341 56.100 0.360 0.000 0.955 185 R CB -0.445 29.974 30.300 0.198 0.000 0.851 185 R HN 0.175 nan 8.270 nan 0.000 0.432 186 D N 0.180 120.687 120.400 0.178 0.000 2.144 186 D HA -0.099 4.547 4.640 0.011 0.000 0.200 186 D C 1.687 178.048 176.300 0.103 0.000 0.978 186 D CA 1.365 55.432 54.000 0.111 0.000 0.833 186 D CB -0.156 40.699 40.800 0.093 0.000 0.961 186 D HN 0.368 nan 8.370 nan 0.000 0.470 187 A N 0.407 123.335 122.820 0.179 0.000 1.930 187 A HA -0.128 4.199 4.320 0.011 0.000 0.217 187 A C 2.347 180.081 177.584 0.252 0.000 1.175 187 A CA 1.782 53.957 52.037 0.229 0.000 0.627 187 A CB -0.747 18.418 19.000 0.274 0.000 0.815 187 A HN 0.182 nan 8.150 nan 0.000 0.443 188 T N 0.387 115.117 114.554 0.294 0.000 2.777 188 T HA -0.072 4.284 4.350 0.011 0.000 0.266 188 T C 1.807 176.614 174.700 0.179 0.000 1.040 188 T CA 1.430 63.724 62.100 0.324 0.000 1.141 188 T CB -0.346 68.766 68.868 0.406 0.000 0.868 188 T HN 0.341 nan 8.240 nan 0.000 0.444 189 L N 0.593 121.894 121.223 0.130 0.000 2.046 189 L HA -0.098 4.248 4.340 0.011 0.000 0.208 189 L C 2.737 179.631 176.870 0.041 0.000 1.077 189 L CA 1.171 56.048 54.840 0.062 0.000 0.747 189 L CB -0.378 41.707 42.059 0.044 0.000 0.896 189 L HN 0.099 nan 8.230 nan 0.000 0.432 190 K N -0.531 119.885 120.400 0.025 0.000 2.063 190 K HA -0.146 4.181 4.320 0.011 0.000 0.208 190 K C 2.051 178.724 176.600 0.121 0.000 1.048 190 K CA 1.950 58.268 56.287 0.052 0.000 0.928 190 K CB -0.735 31.625 32.500 -0.233 0.000 0.713 190 K HN 0.363 nan 8.250 nan 0.000 0.442 191 T N 1.447 116.051 114.554 0.082 0.000 2.777 191 T HA -0.081 4.276 4.350 0.011 0.000 0.266 191 T C 2.265 176.919 174.700 -0.077 0.000 1.040 191 T CA 1.283 63.367 62.100 -0.028 0.000 1.141 191 T CB -0.362 68.369 68.868 -0.229 0.000 0.868 191 T HN 0.003 nan 8.240 nan 0.000 0.444 192 I N 1.116 121.670 120.570 -0.026 0.000 2.208 192 I HA -0.147 4.030 4.170 0.011 0.000 0.245 192 I C 2.786 178.904 176.117 0.002 0.000 1.097 192 I CA 0.528 61.816 61.300 -0.021 0.000 1.363 192 I CB -1.427 36.567 38.000 -0.010 0.000 1.051 192 I HN 0.345 nan 8.210 nan 0.000 0.413 193 I N 0.865 121.439 120.570 0.006 0.000 2.353 193 I HA -0.046 4.131 4.170 0.011 0.000 0.248 193 I C 2.849 178.970 176.117 0.005 0.000 1.119 193 I CA 1.062 62.361 61.300 -0.002 0.000 1.417 193 I CB -2.115 35.845 38.000 -0.067 0.000 1.078 193 I HN 0.531 nan 8.210 nan 0.000 0.421 194 G N -0.457 108.360 108.800 0.029 0.000 2.422 194 G HA2 -0.336 3.631 3.960 0.011 0.000 0.218 194 G HA3 -0.336 3.631 3.960 0.011 0.000 0.218 194 G C 1.523 176.403 174.900 -0.034 0.000 1.146 194 G CA 1.011 46.130 45.100 0.032 0.000 0.769 194 G HN 0.509 nan 8.290 nan 0.000 0.547 195 Q N 0.154 119.928 119.800 -0.043 0.000 2.079 195 Q HA -0.126 4.221 4.340 0.011 0.000 0.200 195 Q C 2.160 178.131 176.000 -0.048 0.000 0.974 195 Q CA 1.976 57.740 55.803 -0.065 0.000 0.840 195 Q CB -0.652 28.035 28.738 -0.085 0.000 0.898 195 Q HN 0.672 nan 8.270 nan 0.000 0.430 196 H N -0.490 118.522 119.070 -0.096 0.000 2.387 196 H HA -0.081 4.481 4.556 0.011 0.000 0.299 196 H C 1.543 176.770 175.328 -0.168 0.000 1.099 196 H CA 2.068 58.058 56.048 -0.097 0.000 1.315 196 H CB -0.125 29.601 29.762 -0.061 0.000 1.380 196 H HN 0.329 nan 8.280 nan 0.000 0.513 197 L N -0.568 120.498 121.223 -0.262 0.000 2.072 197 L HA -0.077 4.270 4.340 0.011 0.000 0.205 197 L C 2.228 178.857 176.870 -0.401 0.000 1.079 197 L CA 1.441 56.039 54.840 -0.404 0.000 0.752 197 L CB -0.345 41.575 42.059 -0.232 0.000 0.906 197 L HN 0.298 nan 8.230 nan 0.000 0.436 198 D N -0.610 119.631 120.400 -0.266 0.000 2.218 198 D HA -0.156 4.491 4.640 0.011 0.000 0.204 198 D C 1.965 178.122 176.300 -0.237 0.000 0.976 198 D CA 1.230 55.091 54.000 -0.231 0.000 0.853 198 D CB 0.242 40.956 40.800 -0.143 0.000 0.939 198 D HN 0.113 nan 8.370 nan 0.000 0.481 199 T N -0.737 113.671 114.554 -0.243 0.000 2.978 199 T HA 0.034 4.391 4.350 0.011 0.000 0.262 199 T C 1.286 175.833 174.700 -0.255 0.000 1.063 199 T CA 0.617 62.597 62.100 -0.200 0.000 1.140 199 T CB 0.048 68.828 68.868 -0.146 0.000 0.886 199 T HN 0.181 nan 8.240 nan 0.000 0.470 200 N N 0.300 118.735 118.700 -0.441 0.000 2.171 200 N HA 0.147 4.894 4.740 0.011 0.000 0.212 200 N C 1.572 176.723 175.510 -0.598 0.000 1.184 200 N CA 0.025 52.790 53.050 -0.476 0.000 0.888 200 N CB 0.326 38.457 38.487 -0.593 0.000 1.038 200 N HN 0.160 nan 8.380 nan 0.000 0.517 201 I N 0.373 120.573 120.570 -0.618 0.000 2.248 201 I HA -0.166 4.010 4.170 0.011 0.000 0.248 201 I C 1.119 177.122 176.117 -0.190 0.000 1.107 201 I CA 1.394 62.360 61.300 -0.557 0.000 1.373 201 I CB -0.812 36.818 38.000 -0.616 0.000 1.055 201 I HN 0.059 nan 8.210 nan 0.000 0.418 202 F N 1.136 121.023 119.950 -0.105 0.000 2.727 202 F HA 0.360 4.892 4.527 0.009 0.000 0.302 202 F C 1.674 177.474 175.800 -0.001 0.000 1.097 202 F CA -0.041 57.938 58.000 -0.036 0.000 1.330 202 F CB -1.142 37.845 39.000 -0.021 0.000 1.084 202 F HN 0.256 nan 8.300 nan 0.000 0.578 203 S N -0.751 115.045 115.700 0.159 0.000 2.600 203 S HA 0.010 4.487 4.470 0.011 0.000 0.265 203 S C 0.777 175.474 174.600 0.162 0.000 1.325 203 S CA -0.489 57.793 58.200 0.136 0.000 1.002 203 S CB 0.897 64.156 63.200 0.098 0.000 0.921 203 S HN 0.123 nan 8.310 nan 0.000 0.554 204 D N 0.782 121.252 120.400 0.116 0.000 2.395 204 D HA 0.204 4.851 4.640 0.011 0.000 0.250 204 D C 1.024 177.373 176.300 0.081 0.000 1.203 204 D CA 0.420 54.474 54.000 0.089 0.000 0.872 204 D CB -0.553 40.281 40.800 0.057 0.000 0.941 204 D HN 0.748 nan 8.370 nan 0.000 0.504 205 K N -0.748 119.727 120.400 0.124 0.000 2.520 205 K HA 0.133 4.460 4.320 0.011 0.000 0.206 205 K C 0.676 177.223 176.600 -0.087 0.000 1.122 205 K CA -0.215 56.093 56.287 0.034 0.000 1.045 205 K CB -0.364 32.160 32.500 0.040 0.000 0.932 205 K HN 0.190 nan 8.250 nan 0.000 0.571 206 Y N -0.333 119.979 120.300 0.019 0.000 2.452 206 Y HA -0.006 4.550 4.550 0.011 0.000 0.262 206 Y C 2.774 178.692 175.900 0.029 0.000 1.089 206 Y CA 0.751 58.861 58.100 0.017 0.000 1.262 206 Y CB 1.330 39.790 38.460 -0.001 0.000 1.236 206 Y HN 0.290 nan 8.280 nan 0.000 0.512 207 S N -0.719 115.080 115.700 0.166 0.000 2.338 207 S HA -0.075 4.402 4.470 0.011 0.000 0.218 207 S C 0.386 175.016 174.600 0.049 0.000 1.032 207 S CA 0.884 59.143 58.200 0.099 0.000 0.999 207 S CB -0.267 62.980 63.200 0.079 0.000 0.905 207 S HN 0.389 nan 8.310 nan 0.000 0.439 213 I N 2.886 123.458 120.570 0.003 0.000 2.533 213 I HA 0.054 4.231 4.170 0.011 0.000 0.284 213 I C 0.579 176.703 176.117 0.012 0.000 1.109 213 I CA -0.294 61.015 61.300 0.016 0.000 1.412 213 I CB 0.592 38.607 38.000 0.024 0.000 1.396 213 I HN 0.435 nan 8.210 nan 0.000 0.543 214 D N 4.757 125.167 120.400 0.015 0.000 2.393 214 D HA 0.206 4.853 4.640 0.011 0.000 0.232 214 D C 1.097 177.405 176.300 0.014 0.000 1.192 214 D CA -0.372 53.635 54.000 0.012 0.000 0.882 214 D CB 1.172 41.979 40.800 0.012 0.000 1.038 214 D HN 0.451 nan 8.370 nan 0.000 0.499 215 V N 1.627 121.548 119.914 0.011 0.000 3.444 215 V HA 0.061 4.188 4.120 0.011 0.000 0.271 215 V C 0.815 176.915 176.094 0.010 0.000 1.188 215 V CA 0.692 62.999 62.300 0.011 0.000 1.168 215 V CB -0.505 31.323 31.823 0.009 0.000 0.810 215 V HN 0.417 nan 8.190 nan 0.000 0.500 216 N N 0.956 119.662 118.700 0.010 0.000 2.197 216 N HA 0.109 4.856 4.740 0.011 0.000 0.201 216 N C 0.201 175.717 175.510 0.010 0.000 1.148 216 N CA 0.129 53.184 53.050 0.009 0.000 0.883 216 N CB 0.220 38.711 38.487 0.007 0.000 1.012 216 N HN 0.568 nan 8.380 nan 0.000 0.507 217 N N 1.380 120.087 118.700 0.012 0.000 2.439 217 N HA 0.135 4.882 4.740 0.011 0.000 0.249 217 N C 0.458 175.977 175.510 0.014 0.000 1.003 217 N CA -0.270 52.788 53.050 0.013 0.000 0.942 217 N CB 0.605 39.101 38.487 0.014 0.000 1.115 217 N HN -0.056 nan 8.380 nan 0.000 0.505 218 I N -0.432 120.146 120.570 0.013 0.000 4.147 218 I HA 0.450 4.626 4.170 0.011 0.000 0.329 218 I C 0.489 176.614 176.117 0.013 0.000 1.424 218 I CA -0.281 61.027 61.300 0.014 0.000 1.127 218 I CB -0.921 37.086 38.000 0.012 0.000 1.128 218 I HN 0.460 nan 8.210 nan 0.000 0.417 219 N N 1.159 119.866 118.700 0.012 0.000 2.607 219 N HA 0.228 4.975 4.740 0.011 0.000 0.207 219 N C 0.944 176.461 175.510 0.012 0.000 1.040 219 N CA 0.715 53.772 53.050 0.011 0.000 0.947 219 N CB 0.587 39.080 38.487 0.009 0.000 1.293 219 N HN 0.356 nan 8.380 nan 0.000 0.446 223 Q N 1.571 121.387 119.800 0.028 0.000 2.263 223 Q HA 0.817 5.163 4.340 0.011 0.000 0.266 223 Q C -2.248 173.771 176.000 0.032 0.000 1.002 223 Q CA -1.023 54.794 55.803 0.024 0.000 0.790 223 Q CB 1.006 29.754 28.738 0.018 0.000 1.272 223 Q HN 0.778 nan 8.270 nan 0.000 0.435 227 D N 3.132 123.082 120.400 -0.750 0.000 2.280 227 D HA 0.631 5.278 4.640 0.011 0.000 0.236 227 D C 1.382 177.514 176.300 -0.280 0.000 1.082 227 D CA 0.409 54.248 54.000 -0.267 0.000 0.834 227 D CB 1.841 42.648 40.800 0.012 0.000 1.100 227 D HN 1.457 nan 8.370 nan 0.000 0.486 228 I N 1.063 121.495 120.570 -0.229 0.000 2.226 228 I HA -0.115 4.061 4.170 0.011 0.000 0.245 228 I C 2.214 178.229 176.117 -0.171 0.000 1.100 228 I CA 1.830 62.968 61.300 -0.269 0.000 1.374 228 I CB -2.326 35.641 38.000 -0.055 0.000 1.057 228 I HN 0.575 nan 8.210 nan 0.000 0.413 229 N N 0.184 118.850 118.700 -0.057 0.000 2.381 229 N HA -0.017 4.729 4.740 0.011 0.000 0.182 229 N C 1.684 177.200 175.510 0.010 0.000 1.025 229 N CA 1.774 54.820 53.050 -0.008 0.000 0.888 229 N CB -0.541 37.956 38.487 0.017 0.000 0.965 229 N HN 0.588 nan 8.380 nan 0.000 0.438 230 M N -0.049 119.576 119.600 0.042 0.000 2.495 230 M HA 0.365 4.851 4.480 0.011 0.000 0.237 230 M C -0.055 176.303 176.300 0.096 0.000 1.131 230 M CA 0.222 55.584 55.300 0.103 0.000 1.032 230 M CB -0.235 32.486 32.600 0.202 0.000 1.513 230 M HN 0.300 nan 8.290 nan 0.000 0.488 231 I N 2.486 123.040 120.570 -0.028 0.000 2.206 231 I HA 0.066 4.243 4.170 0.011 0.000 0.292 231 I C -0.303 175.748 176.117 -0.111 0.000 1.156 231 I CA -0.357 60.865 61.300 -0.130 0.000 1.356 231 I CB -0.782 36.917 38.000 -0.501 0.000 1.494 231 I HN 0.272 nan 8.210 nan 0.000 0.601 232 N N 1.759 120.437 118.700 -0.036 0.000 2.494 232 N HA 0.422 5.168 4.740 0.011 0.000 0.270 232 N C 0.449 175.973 175.510 0.023 0.000 1.285 232 N CA -0.766 52.272 53.050 -0.020 0.000 0.812 232 N CB 0.716 39.207 38.487 0.006 0.000 1.557 232 N HN -0.026 nan 8.380 nan 0.000 0.487 233 F N -0.221 119.741 119.950 0.021 0.000 2.216 233 F HA 0.181 4.715 4.527 0.011 0.000 0.300 233 F C 2.129 178.028 175.800 0.165 0.000 1.085 233 F CA 1.488 59.549 58.000 0.101 0.000 1.326 233 F CB -1.411 37.641 39.000 0.086 0.000 1.027 233 F HN 0.707 nan 8.300 nan 0.000 0.497 234 G N -0.126 108.738 108.800 0.106 0.000 2.446 234 G HA2 -0.145 3.822 3.960 0.011 0.000 0.217 234 G HA3 -0.145 3.822 3.960 0.011 0.000 0.217 234 G C 1.821 176.780 174.900 0.098 0.000 1.168 234 G CA 1.555 46.712 45.100 0.096 0.000 0.771 234 G HN 0.448 nan 8.290 nan 0.000 0.551 235 V N -0.217 119.750 119.914 0.089 0.000 2.358 235 V HA -0.159 3.968 4.120 0.011 0.000 0.246 235 V C 2.268 178.410 176.094 0.080 0.000 1.047 235 V CA 1.704 64.043 62.300 0.066 0.000 1.035 235 V CB -0.730 31.117 31.823 0.040 0.000 0.658 235 V HN 0.488 nan 8.190 nan 0.000 0.452 236 Y N 1.270 121.567 120.300 -0.004 0.000 2.145 236 Y HA -0.253 4.303 4.550 0.010 0.000 0.286 236 Y C 2.523 178.450 175.900 0.045 0.000 1.145 236 Y CA 1.936 60.039 58.100 0.005 0.000 1.148 236 Y CB -0.188 38.286 38.460 0.023 0.000 0.981 236 Y HN 0.138 nan 8.280 nan 0.000 0.507 237 K N 0.302 120.786 120.400 0.141 0.000 2.032 237 K HA -0.227 4.100 4.320 0.011 0.000 0.209 237 K C 1.902 178.522 176.600 0.032 0.000 1.048 237 K CA 1.905 58.234 56.287 0.069 0.000 0.927 237 K CB -0.428 32.155 32.500 0.138 0.000 0.712 237 K HN 0.511 nan 8.250 nan 0.000 0.441 238 N N 0.659 119.401 118.700 0.070 0.000 2.069 238 N HA -0.226 4.521 4.740 0.011 0.000 0.196 238 N C 1.907 177.491 175.510 0.122 0.000 1.024 238 N CA 1.496 54.615 53.050 0.116 0.000 0.869 238 N CB -0.226 38.301 38.487 0.066 0.000 1.035 238 N HN 0.136 nan 8.380 nan 0.000 0.434 239 I N 0.309 120.867 120.570 -0.021 0.000 2.163 239 I HA -0.199 3.977 4.170 0.011 0.000 0.240 239 I C 2.203 178.284 176.117 -0.059 0.000 1.081 239 I CA 0.836 62.093 61.300 -0.071 0.000 1.353 239 I CB -0.317 37.578 38.000 -0.176 0.000 1.054 239 I HN -0.010 nan 8.210 nan 0.000 0.407 240 V N 1.209 121.004 119.914 -0.199 0.000 2.407 240 V HA -0.263 3.864 4.120 0.011 0.000 0.248 240 V C 2.330 178.416 176.094 -0.014 0.000 1.055 240 V CA 1.748 63.938 62.300 -0.184 0.000 1.049 240 V CB -0.318 31.254 31.823 -0.418 0.000 0.662 240 V HN 0.318 nan 8.190 nan 0.000 0.455 241 I N -0.579 119.999 120.570 0.013 0.000 2.179 241 I HA -0.290 3.887 4.170 0.011 0.000 0.242 241 I C 2.440 178.607 176.117 0.083 0.000 1.088 241 I CA 1.910 63.213 61.300 0.005 0.000 1.357 241 I CB -0.422 37.562 38.000 -0.026 0.000 1.051 241 I HN 0.392 nan 8.210 nan 0.000 0.409 242 H N -0.109 119.055 119.070 0.156 0.000 2.395 242 H HA -0.093 4.470 4.556 0.011 0.000 0.299 242 H C 2.155 177.569 175.328 0.143 0.000 1.070 242 H CA 1.148 57.309 56.048 0.187 0.000 1.356 242 H CB 0.033 29.838 29.762 0.072 0.000 1.401 242 H HN 0.141 nan 8.280 nan 0.000 0.524 243 K N -0.389 120.120 120.400 0.181 0.000 2.155 243 K HA -0.053 4.274 4.320 0.011 0.000 0.203 243 K C 0.738 177.458 176.600 0.201 0.000 1.052 243 K CA 1.663 58.009 56.287 0.098 0.000 0.948 243 K CB 0.419 32.934 32.500 0.024 0.000 0.728 243 K HN 0.267 nan 8.250 nan 0.000 0.448 244 T N -1.284 113.406 114.554 0.226 0.000 3.176 244 T HA 0.193 4.550 4.350 0.011 0.000 0.259 244 T C 1.628 176.405 174.700 0.128 0.000 0.978 244 T CA 0.261 62.495 62.100 0.225 0.000 1.050 244 T CB 0.091 69.107 68.868 0.247 0.000 1.136 244 T HN 0.165 nan 8.240 nan 0.000 0.465 245 A N 0.611 123.513 122.820 0.137 0.000 1.933 245 A HA -0.010 4.317 4.320 0.011 0.000 0.218 245 A C 1.935 179.540 177.584 0.035 0.000 1.175 245 A CA 1.403 53.485 52.037 0.075 0.000 0.628 245 A CB -0.957 17.956 19.000 -0.145 0.000 0.814 245 A HN 0.553 nan 8.150 nan 0.000 0.444 246 Y N -1.524 118.845 120.300 0.115 0.000 2.263 246 Y HA -0.156 4.400 4.550 0.011 0.000 0.292 246 Y C 2.315 178.354 175.900 0.230 0.000 1.130 246 Y CA 1.794 60.000 58.100 0.176 0.000 1.179 246 Y CB -0.368 38.163 38.460 0.118 0.000 0.998 246 Y HN 0.651 nan 8.280 nan 0.000 0.532 247 Y N -2.764 117.665 120.300 0.214 0.000 2.503 247 Y HA 0.179 4.736 4.550 0.012 0.000 0.278 247 Y C 1.877 177.750 175.900 -0.045 0.000 1.111 247 Y CA 0.670 58.844 58.100 0.123 0.000 1.270 247 Y CB -0.542 38.068 38.460 0.251 0.000 1.063 247 Y HN -0.156 nan 8.280 nan 0.000 0.548 248 S N -0.309 114.909 115.700 -0.803 0.000 2.478 248 S HA 0.162 4.638 4.470 0.011 0.000 0.222 248 S C 0.667 174.564 174.600 -1.173 0.000 1.008 248 S CA 0.870 58.373 58.200 -1.160 0.000 0.928 248 S CB -0.189 62.160 63.200 -1.418 0.000 0.781 248 S HN 0.513 nan 8.310 nan 0.000 0.518 249 F N -1.606 118.183 119.950 -0.267 0.000 2.212 249 F HA 0.369 4.902 4.527 0.011 0.000 0.262 249 F C 1.450 177.201 175.800 -0.082 0.000 0.906 249 F CA -0.710 57.176 58.000 -0.189 0.000 1.127 249 F CB -0.558 38.331 39.000 -0.185 0.000 1.178 249 F HN 0.065 nan 8.300 nan 0.000 0.779 250 F N 1.422 121.378 119.950 0.010 0.000 2.075 250 F HA -0.172 4.362 4.527 0.011 0.000 0.297 250 F C 2.267 178.058 175.800 -0.014 0.000 1.113 250 F CA 1.449 59.444 58.000 -0.009 0.000 1.218 250 F CB -0.665 38.327 39.000 -0.015 0.000 0.984 250 F HN -0.034 nan 8.300 nan 0.000 0.472 251 L N 1.828 123.028 121.223 -0.039 0.000 1.971 251 L HA -0.148 4.199 4.340 0.011 0.000 0.215 251 L C -0.719 175.962 176.870 -0.314 0.000 1.072 251 L CA 2.455 57.148 54.840 -0.246 0.000 0.758 251 L CB -2.117 39.815 42.059 -0.212 0.000 0.889 251 L HN 0.045 nan 8.230 nan 0.000 0.433 252 P HA -0.136 nan 4.420 nan 0.000 0.217 252 P C 2.118 179.304 177.300 -0.190 0.000 1.150 252 P CA 1.958 64.915 63.100 -0.238 0.000 0.832 252 P CB -0.169 31.374 31.700 -0.262 0.000 0.787 253 I N -0.583 119.885 120.570 -0.171 0.000 2.286 253 I HA -0.121 4.055 4.170 0.011 0.000 0.245 253 I C 2.978 179.006 176.117 -0.149 0.000 1.104 253 I CA 1.239 62.455 61.300 -0.140 0.000 1.397 253 I CB -2.067 35.870 38.000 -0.104 0.000 1.072 253 I HN -0.080 nan 8.210 nan 0.000 0.417 254 V N -0.474 119.302 119.914 -0.230 0.000 2.343 254 V HA -0.321 3.806 4.120 0.011 0.000 0.247 254 V C 2.631 178.684 176.094 -0.068 0.000 1.051 254 V CA 3.086 65.295 62.300 -0.151 0.000 1.036 254 V CB -1.328 30.247 31.823 -0.413 0.000 0.654 254 V HN 0.585 nan 8.190 nan 0.000 0.451 255 C N 0.674 119.895 119.300 -0.131 0.000 2.398 255 C HA -0.058 4.408 4.460 0.011 0.000 0.276 255 C C 3.067 178.055 174.990 -0.004 0.000 1.222 255 C CA 1.208 60.188 59.018 -0.063 0.000 1.746 255 C CB -1.406 26.277 27.740 -0.096 0.000 2.039 255 C HN 0.753 nan 8.230 nan 0.000 0.470 256 G N -0.431 108.362 108.800 -0.013 0.000 2.422 256 G HA2 -0.195 3.771 3.960 0.011 0.000 0.218 256 G HA3 -0.195 3.771 3.960 0.011 0.000 0.218 256 G C 1.582 176.566 174.900 0.140 0.000 1.146 256 G CA 0.773 45.920 45.100 0.079 0.000 0.769 256 G HN 0.526 nan 8.290 nan 0.000 0.547 257 M N -0.687 118.947 119.600 0.057 0.000 2.193 257 M HA 0.166 4.653 4.480 0.011 0.000 0.265 257 M C 2.360 178.757 176.300 0.163 0.000 1.071 257 M CA 0.526 55.854 55.300 0.047 0.000 1.140 257 M CB -0.208 32.334 32.600 -0.097 0.000 1.369 257 M HN 0.162 nan 8.290 nan 0.000 0.423 258 L N 0.388 121.725 121.223 0.190 0.000 1.994 258 L HA -0.161 4.185 4.340 0.011 0.000 0.208 258 L C 2.237 179.205 176.870 0.164 0.000 1.071 258 L CA 1.662 56.607 54.840 0.176 0.000 0.745 258 L CB -0.843 41.274 42.059 0.097 0.000 0.892 258 L HN 0.217 nan 8.230 nan 0.000 0.431 259 L N -0.536 120.787 121.223 0.166 0.000 2.131 259 L HA -0.044 4.302 4.340 0.011 0.000 0.210 259 L C 2.207 179.290 176.870 0.355 0.000 1.092 259 L CA 1.839 56.795 54.840 0.193 0.000 0.759 259 L CB -0.848 41.239 42.059 0.046 0.000 0.903 259 L HN 0.245 nan 8.230 nan 0.000 0.435 260 A N -1.043 122.008 122.820 0.384 0.000 2.238 260 A HA 0.409 4.736 4.320 0.011 0.000 0.208 260 A C 1.500 179.174 177.584 0.150 0.000 1.177 260 A CA 0.528 52.717 52.037 0.254 0.000 0.804 260 A CB -0.975 18.068 19.000 0.072 0.000 0.823 260 A HN 0.782 nan 8.150 nan 0.000 0.482 261 G N -0.555 108.342 108.800 0.162 0.000 2.248 261 G HA2 -0.196 3.770 3.960 0.011 0.000 0.252 261 G HA3 -0.196 3.770 3.960 0.011 0.000 0.252 261 G C 0.032 175.007 174.900 0.125 0.000 1.085 261 G CA 0.341 45.521 45.100 0.133 0.000 0.845 261 G HN 0.430 nan 8.290 nan 0.000 0.494 265 D N 0.760 121.203 120.400 0.072 0.000 2.340 265 D HA 0.205 4.852 4.640 0.011 0.000 0.220 265 D C 0.893 177.282 176.300 0.148 0.000 1.039 265 D CA 0.654 54.707 54.000 0.089 0.000 0.866 265 D CB -0.050 40.789 40.800 0.065 0.000 0.913 265 D HN 0.661 nan 8.370 nan 0.000 0.523 269 Y N 1.944 122.282 120.300 0.063 0.000 2.181 269 Y HA -0.100 4.456 4.550 0.011 0.000 0.288 269 Y C 2.889 178.897 175.900 0.180 0.000 1.146 269 Y CA 3.198 61.372 58.100 0.122 0.000 1.164 269 Y CB -0.455 38.080 38.460 0.125 0.000 0.982 269 Y HN 0.373 nan 8.280 nan 0.000 0.515 270 K N 0.783 121.336 120.400 0.256 0.000 2.097 270 K HA -0.166 4.161 4.320 0.011 0.000 0.206 270 K C 1.861 178.503 176.600 0.070 0.000 1.049 270 K CA 1.696 58.068 56.287 0.142 0.000 0.933 270 K CB -0.369 32.191 32.500 0.099 0.000 0.717 270 K HN 0.448 nan 8.250 nan 0.000 0.442 271 K N -0.021 120.408 120.400 0.049 0.000 2.097 271 K HA 0.041 4.367 4.320 0.011 0.000 0.205 271 K C 2.109 178.701 176.600 -0.013 0.000 1.050 271 K CA 1.481 57.764 56.287 -0.008 0.000 0.938 271 K CB -0.192 32.286 32.500 -0.035 0.000 0.718 271 K HN 0.178 nan 8.250 nan 0.000 0.442 272 I N 1.625 122.217 120.570 0.038 0.000 2.226 272 I HA -0.219 3.958 4.170 0.011 0.000 0.245 272 I C 2.333 178.541 176.117 0.151 0.000 1.100 272 I CA 1.470 62.816 61.300 0.077 0.000 1.374 272 I CB -0.879 37.175 38.000 0.090 0.000 1.057 272 I HN 0.302 nan 8.210 nan 0.000 0.413 273 E N 0.888 121.184 120.200 0.159 0.000 2.058 273 E HA -0.249 4.107 4.350 0.011 0.000 0.194 273 E C 1.669 178.116 176.600 -0.255 0.000 0.997 273 E CA 1.579 57.839 56.400 -0.233 0.000 0.801 273 E CB 0.164 29.641 29.700 -0.371 0.000 0.746 273 E HN 0.400 nan 8.360 nan 0.000 0.450 274 D N -0.076 120.238 120.400 -0.144 0.000 2.117 274 D HA -0.135 4.511 4.640 0.011 0.000 0.198 274 D C 2.078 178.284 176.300 -0.155 0.000 0.982 274 D CA 0.945 54.860 54.000 -0.142 0.000 0.828 274 D CB -0.317 40.428 40.800 -0.092 0.000 0.967 274 D HN 0.149 nan 8.370 nan 0.000 0.464 275 I N 0.744 121.232 120.570 -0.137 0.000 2.226 275 I HA -0.193 3.984 4.170 0.011 0.000 0.245 275 I C 2.607 178.590 176.117 -0.225 0.000 1.100 275 I CA 0.951 62.150 61.300 -0.168 0.000 1.374 275 I CB -1.157 36.757 38.000 -0.145 0.000 1.057 275 I HN 0.101 nan 8.210 nan 0.000 0.413 276 S N -0.173 115.417 115.700 -0.185 0.000 2.370 276 S HA -0.240 4.236 4.470 0.011 0.000 0.226 276 S C 2.046 176.459 174.600 -0.312 0.000 1.033 276 S CA 1.753 59.827 58.200 -0.211 0.000 1.011 276 S CB -0.435 62.743 63.200 -0.036 0.000 0.852 276 S HN 0.523 nan 8.310 nan 0.000 0.457 277 M N 0.391 119.798 119.600 -0.322 0.000 2.080 277 M HA -0.113 4.373 4.480 0.011 0.000 0.260 277 M C 1.811 177.997 176.300 -0.190 0.000 1.068 277 M CA 1.261 56.393 55.300 -0.281 0.000 1.109 277 M CB -0.488 31.958 32.600 -0.257 0.000 1.342 277 M HN 0.234 nan 8.290 nan 0.000 0.405 278 L N -0.285 120.824 121.223 -0.190 0.000 2.083 278 L HA -0.152 4.195 4.340 0.011 0.000 0.209 278 L C 2.328 179.084 176.870 -0.190 0.000 1.083 278 L CA 1.881 56.630 54.840 -0.151 0.000 0.752 278 L CB -0.816 41.141 42.059 -0.170 0.000 0.899 278 L HN 0.366 nan 8.230 nan 0.000 0.433 279 M N -1.687 117.680 119.600 -0.388 0.000 2.200 279 M HA -0.046 4.440 4.480 0.011 0.000 0.265 279 M C 2.190 178.128 176.300 -0.604 0.000 1.066 279 M CA 1.448 56.361 55.300 -0.643 0.000 1.127 279 M CB -0.793 31.111 32.600 -1.160 0.000 1.379 279 M HN 0.352 nan 8.290 nan 0.000 0.420 280 G N -0.006 108.523 108.800 -0.451 0.000 2.422 280 G HA2 -0.221 3.745 3.960 0.011 0.000 0.218 280 G HA3 -0.221 3.745 3.960 0.011 0.000 0.218 280 G C 1.367 176.362 174.900 0.159 0.000 1.146 280 G CA 0.770 45.891 45.100 0.036 0.000 0.769 280 G HN 0.508 nan 8.290 nan 0.000 0.547 281 E N -0.568 119.682 120.200 0.083 0.000 2.028 281 E HA -0.187 4.170 4.350 0.011 0.000 0.191 281 E C 2.050 178.795 176.600 0.241 0.000 0.988 281 E CA 0.745 57.240 56.400 0.158 0.000 0.799 281 E CB -0.330 29.467 29.700 0.161 0.000 0.755 281 E HN 0.491 nan 8.360 nan 0.000 0.447 282 Y N 0.063 120.428 120.300 0.108 0.000 2.139 282 Y HA -0.315 4.242 4.550 0.012 0.000 0.282 282 Y C 2.041 178.061 175.900 0.199 0.000 1.179 282 Y CA 2.237 60.419 58.100 0.136 0.000 1.161 282 Y CB -0.382 38.062 38.460 -0.026 0.000 0.970 282 Y HN 0.193 nan 8.280 nan 0.000 0.511 283 F N 0.577 120.624 119.950 0.161 0.000 2.146 283 F HA -0.145 4.388 4.527 0.011 0.000 0.298 283 F C 2.403 178.296 175.800 0.155 0.000 1.096 283 F CA 1.904 60.014 58.000 0.183 0.000 1.275 283 F CB -0.517 38.700 39.000 0.362 0.000 1.008 283 F HN 0.110 nan 8.300 nan 0.000 0.480 284 Q N 0.672 120.570 119.800 0.164 0.000 2.172 284 Q HA -0.046 4.301 4.340 0.011 0.000 0.200 284 Q C 2.020 178.044 176.000 0.040 0.000 0.964 284 Q CA 1.759 57.597 55.803 0.059 0.000 0.855 284 Q CB -0.434 28.373 28.738 0.114 0.000 0.918 284 Q HN 0.596 nan 8.270 nan 0.000 0.444 285 I N -0.520 120.072 120.570 0.036 0.000 2.315 285 I HA -0.248 3.929 4.170 0.011 0.000 0.248 285 I C 2.071 178.115 176.117 -0.122 0.000 1.117 285 I CA 1.324 62.553 61.300 -0.118 0.000 1.404 285 I CB -0.236 37.432 38.000 -0.553 0.000 1.071 285 I HN 0.343 nan 8.210 nan 0.000 0.419 286 H N 0.611 119.577 119.070 -0.172 0.000 2.389 286 H HA -0.228 4.335 4.556 0.012 0.000 0.299 286 H C 1.842 177.026 175.328 -0.240 0.000 1.081 286 H CA 2.183 58.084 56.048 -0.245 0.000 1.345 286 H CB -0.042 29.576 29.762 -0.239 0.000 1.393 286 H HN 0.320 nan 8.280 nan 0.000 0.520 287 D N -0.661 119.576 120.400 -0.271 0.000 2.144 287 D HA -0.135 4.511 4.640 0.011 0.000 0.200 287 D C 1.525 177.718 176.300 -0.178 0.000 0.978 287 D CA 1.397 55.227 54.000 -0.285 0.000 0.833 287 D CB -0.106 40.506 40.800 -0.313 0.000 0.961 287 D HN 0.383 nan 8.370 nan 0.000 0.470 288 D N -0.880 119.468 120.400 -0.086 0.000 2.144 288 D HA -0.178 4.469 4.640 0.011 0.000 0.200 288 D C 1.596 177.860 176.300 -0.059 0.000 0.978 288 D CA 0.678 54.675 54.000 -0.004 0.000 0.833 288 D CB -0.460 40.412 40.800 0.119 0.000 0.961 288 D HN 0.383 nan 8.370 nan 0.000 0.470 289 Y N 1.415 121.525 120.300 -0.317 0.000 2.224 289 Y HA -0.172 4.385 4.550 0.012 0.000 0.289 289 Y C 2.360 178.035 175.900 -0.376 0.000 1.146 289 Y CA 1.748 59.589 58.100 -0.432 0.000 1.182 289 Y CB -0.535 37.371 38.460 -0.924 0.000 0.983 289 Y HN -0.012 nan 8.280 nan 0.000 0.524 290 L N -0.499 120.430 121.223 -0.491 0.000 2.217 290 L HA -0.089 4.258 4.340 0.011 0.000 0.211 290 L C 1.930 178.625 176.870 -0.291 0.000 1.107 290 L CA 2.442 57.006 54.840 -0.460 0.000 0.783 290 L CB -1.715 40.120 42.059 -0.373 0.000 0.919 290 L HN 0.444 nan 8.230 nan 0.000 0.442 291 D N -0.519 119.762 120.400 -0.199 0.000 2.149 291 D HA -0.071 4.575 4.640 0.011 0.000 0.198 291 D C 2.037 178.283 176.300 -0.089 0.000 0.990 291 D CA 2.583 56.523 54.000 -0.100 0.000 0.839 291 D CB 0.078 40.858 40.800 -0.032 0.000 0.948 291 D HN 0.522 nan 8.370 nan 0.000 0.460 292 I N -0.801 119.696 120.570 -0.120 0.000 2.726 292 I HA 0.364 4.541 4.170 0.011 0.000 0.243 292 I C 1.555 177.568 176.117 -0.173 0.000 1.082 292 I CA 1.327 62.585 61.300 -0.069 0.000 1.447 292 I CB -1.227 36.806 38.000 0.055 0.000 1.250 292 I HN 0.080 nan 8.210 nan 0.000 0.453 304 S N -1.280 114.423 115.700 0.005 0.000 2.666 304 S HA 0.216 4.692 4.470 0.011 0.000 0.239 304 S C 0.611 175.209 174.600 -0.002 0.000 1.031 304 S CA 0.584 58.785 58.200 0.001 0.000 1.015 304 S CB 0.726 63.937 63.200 0.017 0.000 0.981 304 S HN 0.330 nan 8.310 nan 0.000 0.547 305 D N 2.719 123.131 120.400 0.021 0.000 2.144 305 D HA 0.039 4.686 4.640 0.011 0.000 0.199 305 D C 1.679 177.972 176.300 -0.011 0.000 0.984 305 D CA 0.973 55.007 54.000 0.057 0.000 0.834 305 D CB -0.219 40.655 40.800 0.123 0.000 0.955 305 D HN 0.440 nan 8.370 nan 0.000 0.465 306 I N 0.753 121.260 120.570 -0.106 0.000 2.163 306 I HA -0.299 3.878 4.170 0.011 0.000 0.240 306 I C 2.586 178.403 176.117 -0.501 0.000 1.081 306 I CA 0.852 61.881 61.300 -0.452 0.000 1.353 306 I CB -0.411 37.422 38.000 -0.278 0.000 1.054 306 I HN -0.041 nan 8.210 nan 0.000 0.407 307 Q N 0.093 119.751 119.800 -0.237 0.000 2.096 307 Q HA -0.158 4.189 4.340 0.011 0.000 0.204 307 Q C 1.657 177.586 176.000 -0.118 0.000 0.982 307 Q CA 1.372 57.079 55.803 -0.159 0.000 0.850 307 Q CB -0.976 27.713 28.738 -0.081 0.000 0.901 307 Q HN 0.576 nan 8.270 nan 0.000 0.422 308 N N 0.663 119.315 118.700 -0.079 0.000 2.370 308 N HA 0.054 4.801 4.740 0.011 0.000 0.198 308 N C 0.031 175.564 175.510 0.039 0.000 1.156 308 N CA 0.299 53.342 53.050 -0.012 0.000 0.839 308 N CB -0.202 38.291 38.487 0.010 0.000 0.989 308 N HN 0.427 nan 8.380 nan 0.000 0.468 309 N N 0.782 119.497 118.700 0.026 0.000 2.740 309 N HA -0.196 4.551 4.740 0.011 0.000 0.248 309 N C -1.160 174.623 175.510 0.455 0.000 1.062 309 N CA 0.701 53.914 53.050 0.271 0.000 0.704 309 N CB -0.884 37.749 38.487 0.244 0.000 0.968 309 N HN 0.280 nan 8.380 nan 0.000 0.547 310 K N 0.309 120.950 120.400 0.401 0.000 2.130 310 K HA 0.305 4.632 4.320 0.011 0.000 0.268 310 K C 0.002 176.774 176.600 0.287 0.000 0.983 310 K CA -1.083 55.346 56.287 0.236 0.000 0.893 310 K CB 1.434 34.016 32.500 0.135 0.000 1.066 310 K HN 0.119 nan 8.250 nan 0.000 0.450 311 L N 3.495 124.696 121.223 -0.036 0.000 2.485 311 L HA 0.031 4.377 4.340 0.011 0.000 0.279 311 L C 0.009 176.993 176.870 0.192 0.000 1.124 311 L CA 0.746 55.578 54.840 -0.013 0.000 0.888 311 L CB -0.308 41.594 42.059 -0.261 0.000 1.217 311 L HN 0.725 nan 8.230 nan 0.000 0.464 312 T N 0.213 114.870 114.554 0.170 0.000 2.940 312 T HA 0.213 4.569 4.350 0.011 0.000 0.288 312 T C 0.500 175.127 174.700 -0.123 0.000 1.045 312 T CA -0.558 61.650 62.100 0.181 0.000 1.018 312 T CB 0.712 69.698 68.868 0.198 0.000 1.151 312 T HN 0.688 nan 8.240 nan 0.000 0.529 313 W N 1.469 122.505 121.300 -0.440 0.000 2.379 313 W HA 0.120 4.786 4.660 0.010 0.000 0.307 313 W C -1.453 174.829 176.519 -0.395 0.000 1.200 313 W CA 1.259 58.218 57.345 -0.644 0.000 1.297 313 W CB -1.224 27.895 29.460 -0.569 0.000 1.140 313 W HN 0.618 nan 8.180 nan 0.000 0.507 314 P HA -0.219 nan 4.420 nan 0.000 0.218 314 P C 1.758 178.687 177.300 -0.617 0.000 1.148 314 P CA 1.675 64.481 63.100 -0.490 0.000 0.822 314 P CB -0.374 30.979 31.700 -0.579 0.000 0.784 315 L N -0.774 120.250 121.223 -0.331 0.000 2.027 315 L HA -0.132 4.215 4.340 0.011 0.000 0.206 315 L C 2.376 179.104 176.870 -0.237 0.000 1.074 315 L CA 1.812 56.562 54.840 -0.150 0.000 0.745 315 L CB -1.089 40.866 42.059 -0.173 0.000 0.898 315 L HN -0.171 nan 8.230 nan 0.000 0.433 316 I N 0.176 120.525 120.570 -0.369 0.000 2.179 316 I HA -0.220 3.957 4.170 0.011 0.000 0.242 316 I C 3.167 179.025 176.117 -0.432 0.000 1.088 316 I CA 1.738 62.810 61.300 -0.380 0.000 1.357 316 I CB -2.056 35.661 38.000 -0.472 0.000 1.051 316 I HN 0.603 nan 8.210 nan 0.000 0.409 317 K N 0.073 120.033 120.400 -0.733 0.000 2.097 317 K HA -0.224 4.102 4.320 0.011 0.000 0.205 317 K C 2.108 178.420 176.600 -0.480 0.000 1.050 317 K CA 2.115 57.950 56.287 -0.754 0.000 0.938 317 K CB -1.642 30.103 32.500 -1.258 0.000 0.718 317 K HN 0.607 nan 8.250 nan 0.000 0.442 318 T N -0.074 114.258 114.554 -0.370 0.000 2.701 318 T HA -0.016 4.340 4.350 0.011 0.000 0.263 318 T C 1.703 176.243 174.700 -0.266 0.000 1.040 318 T CA 1.183 63.139 62.100 -0.241 0.000 1.147 318 T CB -0.401 68.472 68.868 0.010 0.000 0.865 318 T HN 0.438 nan 8.240 nan 0.000 0.426 319 F N 2.466 122.239 119.950 -0.294 0.000 2.161 319 F HA -0.126 4.408 4.527 0.012 0.000 0.300 319 F C 2.716 178.362 175.800 -0.257 0.000 1.089 319 F CA 1.824 59.668 58.000 -0.259 0.000 1.282 319 F CB -0.416 38.453 39.000 -0.219 0.000 1.010 319 F HN 0.279 nan 8.300 nan 0.000 0.485 320 E N -0.399 119.741 120.200 -0.100 0.000 2.418 320 E HA -0.031 4.325 4.350 0.011 0.000 0.197 320 E C 1.580 178.047 176.600 -0.222 0.000 1.026 320 E CA 1.282 57.598 56.400 -0.141 0.000 0.862 320 E CB -0.580 29.043 29.700 -0.128 0.000 0.799 320 E HN 0.446 nan 8.360 nan 0.000 0.518 321 L N -0.559 120.478 121.223 -0.309 0.000 2.749 321 L HA 0.245 4.592 4.340 0.011 0.000 0.242 321 L C 1.242 177.872 176.870 -0.399 0.000 1.103 321 L CA 0.453 55.119 54.840 -0.290 0.000 0.906 321 L CB 0.813 42.705 42.059 -0.279 0.000 1.228 321 L HN 0.614 nan 8.230 nan 0.000 0.517 322 C N -0.543 118.358 119.300 -0.665 0.000 2.403 322 C HA 0.715 5.181 4.460 0.011 0.000 0.361 322 C C 1.317 176.074 174.990 -0.388 0.000 1.274 322 C CA -0.666 57.815 59.018 -0.895 0.000 2.433 322 C CB 0.402 27.469 27.740 -1.121 0.000 2.323 322 C HN 0.552 nan 8.230 nan 0.000 0.614 323 S N 0.208 115.802 115.700 -0.176 0.000 2.589 323 S HA 0.137 4.614 4.470 0.011 0.000 0.265 323 S C 0.848 175.350 174.600 -0.162 0.000 1.342 323 S CA 0.553 58.696 58.200 -0.094 0.000 1.005 323 S CB 0.677 63.886 63.200 0.015 0.000 0.909 323 S HN 0.936 nan 8.310 nan 0.000 0.555 324 E N 1.617 121.738 120.200 -0.132 0.000 2.110 324 E HA 0.004 4.361 4.350 0.011 0.000 0.193 324 E C -0.941 175.592 176.600 -0.112 0.000 0.988 324 E CA 1.460 57.774 56.400 -0.144 0.000 0.804 324 E CB -1.657 27.982 29.700 -0.102 0.000 0.745 324 E HN 0.636 nan 8.360 nan 0.000 0.458 325 P HA -0.083 nan 4.420 nan 0.000 0.217 325 P C 0.573 177.845 177.300 -0.047 0.000 1.150 325 P CA 1.398 64.471 63.100 -0.044 0.000 0.832 325 P CB 0.012 31.700 31.700 -0.020 0.000 0.787 326 D N -0.649 119.716 120.400 -0.059 0.000 2.224 326 D HA -0.089 4.558 4.640 0.011 0.000 0.205 326 D C 1.741 177.972 176.300 -0.115 0.000 0.965 326 D CA 0.889 54.856 54.000 -0.055 0.000 0.852 326 D CB -0.167 40.621 40.800 -0.020 0.000 0.947 326 D HN 0.249 nan 8.370 nan 0.000 0.494 327 K N 0.424 120.695 120.400 -0.215 0.000 2.057 327 K HA -0.068 4.259 4.320 0.011 0.000 0.207 327 K C 2.231 178.806 176.600 -0.042 0.000 1.049 327 K CA 0.815 56.937 56.287 -0.275 0.000 0.931 327 K CB 0.002 32.190 32.500 -0.520 0.000 0.714 327 K HN 0.091 nan 8.250 nan 0.000 0.440 328 I N 1.128 121.672 120.570 -0.043 0.000 2.439 328 I HA -0.137 4.040 4.170 0.011 0.000 0.251 328 I C 2.352 178.473 176.117 0.006 0.000 1.139 328 I CA 1.035 62.332 61.300 -0.004 0.000 1.438 328 I CB -0.763 37.229 38.000 -0.015 0.000 1.085 328 I HN 0.262 nan 8.210 nan 0.000 0.427 329 K N 1.094 121.492 120.400 -0.002 0.000 2.148 329 K HA -0.152 4.175 4.320 0.011 0.000 0.204 329 K C 2.275 178.891 176.600 0.027 0.000 1.050 329 K CA 1.825 58.117 56.287 0.009 0.000 0.942 329 K CB -0.319 32.185 32.500 0.007 0.000 0.724 329 K HN 0.497 nan 8.250 nan 0.000 0.446 330 I N -0.225 120.370 120.570 0.041 0.000 2.233 330 I HA -0.120 4.057 4.170 0.011 0.000 0.243 330 I C 2.264 178.430 176.117 0.082 0.000 1.093 330 I CA 1.478 62.825 61.300 0.079 0.000 1.380 330 I CB -1.006 37.063 38.000 0.115 0.000 1.067 330 I HN 0.050 nan 8.210 nan 0.000 0.413 331 V N 1.450 121.400 119.914 0.061 0.000 2.594 331 V HA -0.203 3.924 4.120 0.011 0.000 0.253 331 V C 3.031 179.136 176.094 0.018 0.000 1.069 331 V CA 2.447 64.758 62.300 0.019 0.000 1.082 331 V CB -1.307 30.525 31.823 0.016 0.000 0.680 331 V HN 0.868 nan 8.190 nan 0.000 0.469 332 K N -0.729 119.686 120.400 0.024 0.000 2.400 332 K HA 0.065 4.391 4.320 0.011 0.000 0.194 332 K C 1.509 178.120 176.600 0.018 0.000 1.033 332 K CA 0.966 57.261 56.287 0.015 0.000 1.021 332 K CB -0.283 32.222 32.500 0.008 0.000 0.808 332 K HN 0.598 nan 8.250 nan 0.000 0.505 333 N N -1.664 117.059 118.700 0.038 0.000 2.239 333 N HA 0.098 4.845 4.740 0.011 0.000 0.208 333 N C -0.733 174.801 175.510 0.038 0.000 1.200 333 N CA -0.201 52.864 53.050 0.025 0.000 0.895 333 N CB 0.521 39.015 38.487 0.012 0.000 1.085 333 N HN 0.445 nan 8.380 nan 0.000 0.500 334 Y N 1.348 121.624 120.300 -0.040 0.000 2.319 334 Y HA 0.378 4.937 4.550 0.014 0.000 0.328 334 Y C 1.314 177.201 175.900 -0.022 0.000 1.133 334 Y CA 0.817 58.898 58.100 -0.032 0.000 1.265 334 Y CB 0.871 39.312 38.460 -0.031 0.000 1.218 334 Y HN 0.317 nan 8.280 nan 0.000 0.508 335 G N 3.548 112.154 108.800 -0.323 0.000 2.171 335 G HA2 -0.250 3.717 3.960 0.011 0.000 0.238 335 G HA3 -0.250 3.717 3.960 0.011 0.000 0.238 335 G C -0.479 174.374 174.900 -0.078 0.000 1.039 335 G CA -0.045 44.975 45.100 -0.134 0.000 0.759 335 G HN 0.539 nan 8.290 nan 0.000 0.501 336 K N -0.144 120.191 120.400 -0.109 0.000 2.378 336 K HA 0.361 4.687 4.320 0.011 0.000 0.252 336 K C -0.462 176.098 176.600 -0.066 0.000 0.931 336 K CA -1.041 55.209 56.287 -0.062 0.000 0.794 336 K CB 1.001 33.476 32.500 -0.042 0.000 1.181 336 K HN 0.022 nan 8.250 nan 0.000 0.425 337 N N 3.113 121.788 118.700 -0.041 0.000 3.050 337 N HA 0.028 4.775 4.740 0.011 0.000 0.289 337 N C -1.089 174.404 175.510 -0.028 0.000 1.209 337 N CA 0.217 53.247 53.050 -0.034 0.000 1.154 337 N CB -0.285 38.191 38.487 -0.018 0.000 1.444 337 N HN 0.496 nan 8.380 nan 0.000 0.529 338 N N 1.208 119.886 118.700 -0.037 0.000 2.369 338 N HA 0.089 4.836 4.740 0.011 0.000 0.287 338 N C 0.535 176.024 175.510 -0.035 0.000 1.067 338 N CA -0.491 52.541 53.050 -0.030 0.000 0.888 338 N CB 1.587 40.059 38.487 -0.026 0.000 1.616 338 N HN 0.009 nan 8.380 nan 0.000 0.482 339 L N 4.432 125.639 121.223 -0.028 0.000 2.046 339 L HA 0.041 4.388 4.340 0.011 0.000 0.208 339 L C 2.175 179.026 176.870 -0.031 0.000 1.077 339 L CA 2.423 57.245 54.840 -0.029 0.000 0.747 339 L CB -0.570 41.477 42.059 -0.021 0.000 0.896 339 L HN 0.766 nan 8.230 nan 0.000 0.432 340 A N -1.594 121.210 122.820 -0.027 0.000 1.898 340 A HA -0.218 4.109 4.320 0.011 0.000 0.216 340 A C 2.383 179.947 177.584 -0.032 0.000 1.181 340 A CA 1.731 53.753 52.037 -0.026 0.000 0.620 340 A CB -1.400 17.589 19.000 -0.019 0.000 0.819 340 A HN 0.610 nan 8.150 nan 0.000 0.442 341 C N -0.823 118.455 119.300 -0.037 0.000 2.432 341 C HA -0.059 4.408 4.460 0.011 0.000 0.277 341 C C 2.853 177.802 174.990 -0.067 0.000 1.249 341 C CA 1.216 60.208 59.018 -0.044 0.000 1.725 341 C CB -1.230 26.483 27.740 -0.045 0.000 2.028 341 C HN 0.657 nan 8.230 nan 0.000 0.477 342 V N 0.168 120.035 119.914 -0.079 0.000 2.667 342 V HA 0.078 4.205 4.120 0.011 0.000 0.252 342 V C 2.416 178.454 176.094 -0.092 0.000 1.065 342 V CA 2.363 64.601 62.300 -0.103 0.000 1.083 342 V CB -1.386 30.379 31.823 -0.097 0.000 0.692 342 V HN 0.524 nan 8.190 nan 0.000 0.468 343 K N 0.392 120.753 120.400 -0.066 0.000 2.155 343 K HA 0.125 4.452 4.320 0.011 0.000 0.203 343 K C 2.176 178.740 176.600 -0.060 0.000 1.052 343 K CA 1.641 57.895 56.287 -0.055 0.000 0.948 343 K CB -1.139 31.339 32.500 -0.036 0.000 0.728 343 K HN 0.428 nan 8.250 nan 0.000 0.448 344 V N 0.973 120.853 119.914 -0.057 0.000 2.307 344 V HA -0.235 3.892 4.120 0.011 0.000 0.245 344 V C 2.534 178.577 176.094 -0.085 0.000 1.045 344 V CA 1.890 64.160 62.300 -0.049 0.000 1.024 344 V CB -0.295 31.510 31.823 -0.030 0.000 0.651 344 V HN 0.529 nan 8.190 nan 0.000 0.449 345 I N 0.578 121.068 120.570 -0.134 0.000 2.286 345 I HA -0.189 3.988 4.170 0.011 0.000 0.248 345 I C 2.631 178.442 176.117 -0.510 0.000 1.115 345 I CA 1.448 62.577 61.300 -0.284 0.000 1.392 345 I CB -1.934 35.938 38.000 -0.213 0.000 1.065 345 I HN 0.755 nan 8.210 nan 0.000 0.418 346 D N -0.139 120.090 120.400 -0.285 0.000 2.117 346 D HA -0.225 4.422 4.640 0.011 0.000 0.197 346 D C 2.226 178.490 176.300 -0.060 0.000 0.987 346 D CA 1.730 55.633 54.000 -0.161 0.000 0.829 346 D CB -0.675 40.085 40.800 -0.066 0.000 0.961 346 D HN 0.529 nan 8.370 nan 0.000 0.460 347 S N -0.208 115.461 115.700 -0.053 0.000 2.383 347 S HA -0.003 4.473 4.470 0.011 0.000 0.227 347 S C 2.197 176.821 174.600 0.040 0.000 1.026 347 S CA 0.737 58.935 58.200 -0.003 0.000 0.981 347 S CB -0.202 62.992 63.200 -0.011 0.000 0.818 347 S HN 0.527 nan 8.310 nan 0.000 0.472 348 L N 0.004 121.251 121.223 0.041 0.000 2.093 348 L HA -0.105 4.242 4.340 0.011 0.000 0.208 348 L C 2.275 179.373 176.870 0.381 0.000 1.085 348 L CA 1.084 56.045 54.840 0.202 0.000 0.755 348 L CB -0.532 41.623 42.059 0.161 0.000 0.904 348 L HN 0.290 nan 8.230 nan 0.000 0.435 349 Y N 0.430 120.823 120.300 0.155 0.000 2.242 349 Y HA -0.215 4.342 4.550 0.011 0.000 0.291 349 Y C 2.938 178.918 175.900 0.134 0.000 1.137 349 Y CA 1.172 59.359 58.100 0.147 0.000 1.181 349 Y CB -1.239 37.289 38.460 0.113 0.000 0.989 349 Y HN 0.324 nan 8.280 nan 0.000 0.527 350 E N 0.415 120.763 120.200 0.247 0.000 2.072 350 E HA -0.235 4.122 4.350 0.011 0.000 0.191 350 E C 2.100 178.751 176.600 0.084 0.000 0.985 350 E CA 1.462 57.946 56.400 0.141 0.000 0.801 350 E CB -0.762 28.988 29.700 0.082 0.000 0.750 350 E HN 0.646 nan 8.360 nan 0.000 0.452 351 Q N -1.826 117.992 119.800 0.031 0.000 2.046 351 Q HA -0.031 4.316 4.340 0.011 0.000 0.200 351 Q C 0.224 176.080 176.000 -0.240 0.000 0.975 351 Q CA 1.057 56.760 55.803 -0.167 0.000 0.836 351 Q CB -0.071 28.473 28.738 -0.322 0.000 0.896 351 Q HN 0.662 nan 8.270 nan 0.000 0.428 355 R N 1.500 122.201 120.500 0.335 0.000 2.115 355 R HA 0.107 4.453 4.340 0.011 0.000 0.230 355 R C 2.486 178.946 176.300 0.267 0.000 1.111 355 R CA 2.848 59.176 56.100 0.380 0.000 0.976 355 R CB -1.448 29.058 30.300 0.344 0.000 0.870 355 R HN 1.641 nan 8.270 nan 0.000 0.445 356 K N 0.274 120.779 120.400 0.174 0.000 2.097 356 K HA -0.131 4.195 4.320 0.011 0.000 0.205 356 K C 2.126 178.744 176.600 0.029 0.000 1.050 356 K CA 1.737 58.051 56.287 0.045 0.000 0.938 356 K CB -0.793 31.668 32.500 -0.065 0.000 0.718 356 K HN 0.855 nan 8.250 nan 0.000 0.442 357 H N -1.981 117.217 119.070 0.213 0.000 2.423 357 H HA 0.025 4.588 4.556 0.011 0.000 0.297 357 H C 2.024 177.580 175.328 0.380 0.000 1.075 357 H CA 1.739 57.955 56.048 0.279 0.000 1.342 357 H CB -0.135 29.793 29.762 0.276 0.000 1.395 357 H HN 0.637 nan 8.280 nan 0.000 0.530 358 Y N 1.822 122.317 120.300 0.324 0.000 2.145 358 Y HA -0.215 4.343 4.550 0.012 0.000 0.286 358 Y C 1.961 177.793 175.900 -0.113 0.000 1.145 358 Y CA 1.652 59.700 58.100 -0.087 0.000 1.148 358 Y CB -0.063 38.182 38.460 -0.358 0.000 0.981 358 Y HN 0.157 nan 8.280 nan 0.000 0.507 359 E N -0.615 119.507 120.200 -0.129 0.000 2.160 359 E HA -0.217 4.140 4.350 0.011 0.000 0.195 359 E C 2.391 178.882 176.600 -0.181 0.000 0.991 359 E CA 1.268 57.551 56.400 -0.195 0.000 0.810 359 E CB -0.257 29.425 29.700 -0.031 0.000 0.742 359 E HN 0.426 nan 8.360 nan 0.000 0.466 360 S N -0.132 115.522 115.700 -0.077 0.000 2.355 360 S HA -0.201 4.276 4.470 0.011 0.000 0.222 360 S C 1.955 176.517 174.600 -0.064 0.000 1.031 360 S CA 1.006 59.184 58.200 -0.036 0.000 0.993 360 S CB -0.301 62.928 63.200 0.049 0.000 0.859 360 S HN 0.467 nan 8.310 nan 0.000 0.453 361 Y N 2.175 122.372 120.300 -0.172 0.000 2.145 361 Y HA -0.075 4.483 4.550 0.012 0.000 0.286 361 Y C 2.530 178.226 175.900 -0.341 0.000 1.145 361 Y CA 2.323 60.288 58.100 -0.224 0.000 1.148 361 Y CB -0.570 37.696 38.460 -0.323 0.000 0.981 361 Y HN 0.293 nan 8.280 nan 0.000 0.507 362 E N 1.135 120.998 120.200 -0.563 0.000 2.070 362 E HA -0.302 4.054 4.350 0.011 0.000 0.197 362 E C 2.360 178.792 176.600 -0.282 0.000 1.004 362 E CA 2.434 58.516 56.400 -0.531 0.000 0.805 362 E CB -0.227 29.040 29.700 -0.721 0.000 0.744 362 E HN 0.563 nan 8.360 nan 0.000 0.451 363 K N 0.514 120.764 120.400 -0.250 0.000 2.097 363 K HA 0.021 4.348 4.320 0.011 0.000 0.206 363 K C 2.194 178.677 176.600 -0.195 0.000 1.049 363 K CA 1.652 57.836 56.287 -0.173 0.000 0.933 363 K CB -0.893 31.529 32.500 -0.130 0.000 0.717 363 K HN 0.337 nan 8.250 nan 0.000 0.442 364 A N 0.276 122.947 122.820 -0.248 0.000 1.897 364 A HA -0.094 4.233 4.320 0.011 0.000 0.215 364 A C 2.396 179.798 177.584 -0.303 0.000 1.181 364 A CA 1.907 53.801 52.037 -0.239 0.000 0.620 364 A CB -0.311 18.565 19.000 -0.206 0.000 0.821 364 A HN 0.586 nan 8.150 nan 0.000 0.443 365 Q N 0.191 119.702 119.800 -0.481 0.000 2.119 365 Q HA -0.129 4.217 4.340 0.011 0.000 0.201 365 Q C 2.030 177.839 176.000 -0.318 0.000 0.972 365 Q CA 2.121 57.666 55.803 -0.429 0.000 0.847 365 Q CB -0.274 28.089 28.738 -0.625 0.000 0.903 365 Q HN 0.632 nan 8.270 nan 0.000 0.433 366 K N -0.790 119.433 120.400 -0.295 0.000 2.063 366 K HA -0.150 4.177 4.320 0.011 0.000 0.208 366 K C 1.801 178.228 176.600 -0.289 0.000 1.048 366 K CA 1.350 57.410 56.287 -0.377 0.000 0.928 366 K CB -0.262 32.094 32.500 -0.239 0.000 0.713 366 K HN 0.282 nan 8.250 nan 0.000 0.442 367 A N 1.196 123.885 122.820 -0.218 0.000 1.968 367 A HA -0.131 4.196 4.320 0.011 0.000 0.217 367 A C 1.980 179.463 177.584 -0.168 0.000 1.169 367 A CA 1.324 53.257 52.037 -0.173 0.000 0.638 367 A CB -0.323 18.595 19.000 -0.137 0.000 0.812 367 A HN 0.321 nan 8.150 nan 0.000 0.446 368 K N -0.176 120.115 120.400 -0.182 0.000 2.097 368 K HA -0.071 4.256 4.320 0.011 0.000 0.206 368 K C 1.708 178.203 176.600 -0.176 0.000 1.049 368 K CA 1.467 57.659 56.287 -0.159 0.000 0.933 368 K CB -0.256 32.152 32.500 -0.153 0.000 0.717 368 K HN 0.536 nan 8.250 nan 0.000 0.442 369 I N 0.896 121.327 120.570 -0.231 0.000 2.233 369 I HA -0.256 3.921 4.170 0.011 0.000 0.243 369 I C 2.126 178.110 176.117 -0.222 0.000 1.093 369 I CA 0.822 61.969 61.300 -0.255 0.000 1.380 369 I CB -0.157 37.622 38.000 -0.369 0.000 1.067 369 I HN 0.145 nan 8.210 nan 0.000 0.413 370 L N -0.082 121.011 121.223 -0.217 0.000 2.079 370 L HA -0.235 4.112 4.340 0.011 0.000 0.210 370 L C 2.726 179.510 176.870 -0.143 0.000 1.081 370 L CA 1.313 56.047 54.840 -0.177 0.000 0.752 370 L CB -0.556 41.405 42.059 -0.164 0.000 0.896 370 L HN 0.260 nan 8.230 nan 0.000 0.433 371 S N -0.416 115.203 115.700 -0.134 0.000 2.368 371 S HA -0.132 4.344 4.470 0.011 0.000 0.224 371 S C 2.111 176.643 174.600 -0.114 0.000 1.029 371 S CA 1.161 59.295 58.200 -0.110 0.000 0.988 371 S CB -0.011 63.131 63.200 -0.097 0.000 0.838 371 S HN 0.443 nan 8.310 nan 0.000 0.462 372 A N 1.300 124.043 122.820 -0.127 0.000 1.898 372 A HA 0.073 4.399 4.320 0.011 0.000 0.216 372 A C 2.085 179.583 177.584 -0.143 0.000 1.181 372 A CA 1.252 53.212 52.037 -0.129 0.000 0.620 372 A CB -0.738 18.183 19.000 -0.131 0.000 0.819 372 A HN 0.604 nan 8.150 nan 0.000 0.442 373 I N 0.402 120.883 120.570 -0.149 0.000 2.208 373 I HA -0.274 3.902 4.170 0.011 0.000 0.245 373 I C 1.534 177.568 176.117 -0.139 0.000 1.097 373 I CA 1.183 62.397 61.300 -0.144 0.000 1.363 373 I CB -0.343 37.568 38.000 -0.148 0.000 1.051 373 I HN 0.309 nan 8.210 nan 0.000 0.413 374 N N 0.919 119.541 118.700 -0.131 0.000 2.515 374 N HA -0.092 4.654 4.740 0.011 0.000 0.185 374 N C 1.525 176.926 175.510 -0.182 0.000 1.109 374 N CA 1.195 54.175 53.050 -0.117 0.000 0.903 374 N CB -0.075 38.364 38.487 -0.080 0.000 0.969 374 N HN 0.525 nan 8.380 nan 0.000 0.450 375 E N 0.328 120.377 120.200 -0.253 0.000 2.474 375 E HA 0.170 4.527 4.350 0.011 0.000 0.195 375 E C 1.938 178.107 176.600 -0.718 0.000 1.039 375 E CA -0.144 55.992 56.400 -0.440 0.000 0.881 375 E CB -0.454 29.113 29.700 -0.221 0.000 0.970 375 E HN 0.245 nan 8.360 nan 0.000 0.486 376 L N -0.646 120.312 121.223 -0.442 0.000 2.156 376 L HA 0.034 4.381 4.340 0.011 0.000 0.208 376 L C 0.520 177.271 176.870 -0.197 0.000 1.095 376 L CA 1.239 55.913 54.840 -0.275 0.000 0.770 376 L CB -0.356 41.625 42.059 -0.130 0.000 0.914 376 L HN 0.651 nan 8.230 nan 0.000 0.439 377 H N -2.316 116.769 119.070 0.024 0.000 2.839 377 H HA -0.213 4.350 4.556 0.011 0.000 0.298 377 H C 0.032 175.395 175.328 0.059 0.000 1.224 377 H CA 0.332 56.395 56.048 0.025 0.000 1.144 377 H CB -2.020 27.750 29.762 0.013 0.000 1.372 377 H HN 0.332 nan 8.280 nan 0.000 0.408 378 H N 0.402 119.493 119.070 0.034 0.000 3.092 378 H HA 0.122 4.685 4.556 0.011 0.000 0.308 378 H C 0.644 175.978 175.328 0.010 0.000 1.047 378 H CA -0.326 55.731 56.048 0.015 0.000 1.466 378 H CB 0.799 30.551 29.762 -0.016 0.000 1.597 378 H HN 0.517 nan 8.280 nan 0.000 0.512 379 E N 2.478 122.653 120.200 -0.042 0.000 2.097 379 E HA -0.158 4.199 4.350 0.011 0.000 0.196 379 E C 1.841 178.510 176.600 0.114 0.000 1.000 379 E CA 1.403 57.816 56.400 0.022 0.000 0.804 379 E CB 0.233 29.915 29.700 -0.030 0.000 0.740 379 E HN 0.800 nan 8.360 nan 0.000 0.454 380 G N 1.213 110.118 108.800 0.175 0.000 2.414 380 G HA2 -0.215 3.752 3.960 0.011 0.000 0.215 380 G HA3 -0.215 3.752 3.960 0.011 0.000 0.215 380 G C 1.612 176.668 174.900 0.260 0.000 1.188 380 G CA 0.539 45.809 45.100 0.285 0.000 0.783 380 G HN 0.105 nan 8.290 nan 0.000 0.537 381 I N 0.549 121.302 120.570 0.304 0.000 2.315 381 I HA -0.106 4.071 4.170 0.011 0.000 0.248 381 I C 2.726 178.851 176.117 0.013 0.000 1.117 381 I CA 1.009 62.334 61.300 0.042 0.000 1.404 381 I CB -0.203 37.694 38.000 -0.172 0.000 1.071 381 I HN 0.237 nan 8.210 nan 0.000 0.419 382 E N 0.101 120.335 120.200 0.056 0.000 2.058 382 E HA -0.292 4.065 4.350 0.011 0.000 0.194 382 E C 2.092 178.673 176.600 -0.030 0.000 0.997 382 E CA 1.690 58.088 56.400 -0.005 0.000 0.801 382 E CB -0.282 29.426 29.700 0.013 0.000 0.746 382 E HN 0.521 nan 8.360 nan 0.000 0.450 383 Y N 1.214 121.441 120.300 -0.121 0.000 2.128 383 Y HA -0.291 4.266 4.550 0.011 0.000 0.284 383 Y C 2.140 177.884 175.900 -0.261 0.000 1.154 383 Y CA 1.470 59.451 58.100 -0.197 0.000 1.149 383 Y CB -0.251 38.055 38.460 -0.256 0.000 0.976 383 Y HN -0.172 nan 8.280 nan 0.000 0.505 384 V N 0.751 120.585 119.914 -0.133 0.000 2.261 384 V HA -0.340 3.787 4.120 0.011 0.000 0.246 384 V C 2.472 178.436 176.094 -0.217 0.000 1.047 384 V CA 2.143 64.319 62.300 -0.207 0.000 1.015 384 V CB -0.867 30.887 31.823 -0.114 0.000 0.642 384 V HN 0.475 nan 8.190 nan 0.000 0.446 385 L N -0.523 120.601 121.223 -0.165 0.000 2.046 385 L HA -0.215 4.132 4.340 0.011 0.000 0.208 385 L C 2.615 179.366 176.870 -0.200 0.000 1.077 385 L CA 1.781 56.526 54.840 -0.159 0.000 0.747 385 L CB -0.706 41.269 42.059 -0.141 0.000 0.896 385 L HN 0.310 nan 8.230 nan 0.000 0.432 386 K N -1.172 119.091 120.400 -0.228 0.000 2.057 386 K HA -0.228 4.099 4.320 0.011 0.000 0.207 386 K C 2.237 178.671 176.600 -0.276 0.000 1.049 386 K CA 1.786 57.925 56.287 -0.247 0.000 0.931 386 K CB -0.533 31.821 32.500 -0.243 0.000 0.714 386 K HN 0.258 nan 8.250 nan 0.000 0.440 387 Y N 1.008 121.090 120.300 -0.365 0.000 2.200 387 Y HA -0.166 4.390 4.550 0.011 0.000 0.290 387 Y C 2.421 178.192 175.900 -0.214 0.000 1.137 387 Y CA 0.870 58.761 58.100 -0.348 0.000 1.163 387 Y CB -0.775 37.385 38.460 -0.501 0.000 0.988 387 Y HN 0.181 nan 8.280 nan 0.000 0.518 388 L N 0.201 121.312 121.223 -0.186 0.000 2.042 388 L HA -0.041 4.306 4.340 0.011 0.000 0.210 388 L C 2.494 179.318 176.870 -0.077 0.000 1.076 388 L CA 2.528 57.302 54.840 -0.111 0.000 0.749 388 L CB -1.855 40.154 42.059 -0.082 0.000 0.893 388 L HN 0.534 nan 8.230 nan 0.000 0.432 389 L N -0.796 120.350 121.223 -0.128 0.000 2.131 389 L HA -0.142 4.205 4.340 0.011 0.000 0.210 389 L C 2.762 179.577 176.870 -0.091 0.000 1.092 389 L CA 1.869 56.620 54.840 -0.147 0.000 0.759 389 L CB -0.589 41.314 42.059 -0.261 0.000 0.903 389 L HN 0.531 nan 8.230 nan 0.000 0.435 390 E N -0.500 119.636 120.200 -0.106 0.000 2.107 390 E HA -0.020 4.337 4.350 0.011 0.000 0.191 390 E C 1.227 177.804 176.600 -0.039 0.000 0.982 390 E CA 1.151 57.505 56.400 -0.076 0.000 0.809 390 E CB -0.124 29.514 29.700 -0.104 0.000 0.756 390 E HN 0.405 nan 8.360 nan 0.000 0.459 391 I N 1.541 122.087 120.570 -0.041 0.000 3.376 391 I HA 0.264 4.441 4.170 0.011 0.000 0.347 391 I C 0.746 176.871 176.117 0.014 0.000 1.453 391 I CA -0.343 60.946 61.300 -0.018 0.000 1.044 391 I CB -0.909 37.069 38.000 -0.037 0.000 1.668 391 I HN -0.017 nan 8.210 nan 0.000 0.490 392 L N 0.000 121.255 121.223 0.054 0.000 2.949 392 L HA 0.000 4.347 4.340 0.011 0.000 0.249 392 L CA 0.000 54.922 54.840 0.136 0.000 0.813 392 L CB 0.000 42.213 42.059 0.257 0.000 0.961 392 L HN 0.000 nan 8.230 nan 0.000 0.502