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 3dsj_1_A DATA FIRST_RESID 52 DATA SEQUENCE LPIRNIPGNY GLPIVGPIKD RWDYFYDQGA EEFFKSRIRK YNSTVYRVNM DATA SEQUENCE PPGAFIAENP QVVALLDGKS FPVLFDVDKV EKKDLLTGTY MPSTELTGGY DATA SEQUENCE RILSYLDPSE PKHEKLKNLL FFLLKSSRNR IFPEFQATYS ELFDSLEKEL DATA SEQUENCE SLKGKADFGG SSDGTAFNFL ARAFYGTNPA DTKLKADAPG LITKWVLFNL DATA SEQUENCE HPLLSIGLPR VIEEPLIHTF SLPPALVKSD YQRLYEFFLE SAGEILVEAD DATA SEQUENCE KLGISREEAT HNLLFATCFN TWGGMKILFP NMVKRIGRAG HQVHNRLAEE DATA SEQUENCE IRSVIKSNGG ELTMGAIEKM ELTKSVVYEC LRFEPPVTAQ YGRAKKDLVI DATA SEQUENCE ESHDAAFKVK AGEMLYGYQP LATRDPKIFD RADEFVPERF VGEEGEKLLR DATA SEQUENCE HVLWSNGPET ETPTVGNKQC AGKDFVVLVA RLFVIEIFRR YDSFDIEVGT DATA SEQUENCE SPLGSSVNFS SLRKA 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 52 L HA 0.000 nan 4.340 nan 0.000 0.249 52 L C 0.000 176.823 176.870 -0.079 0.000 1.165 52 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 52 L CB 0.000 42.020 42.059 -0.065 0.000 0.961 53 P HA 0.285 nan 4.420 nan 0.000 0.271 53 P C -0.857 176.339 177.300 -0.173 0.000 1.216 53 P CA -0.372 62.665 63.100 -0.105 0.000 0.776 53 P CB 0.812 32.458 31.700 -0.089 0.000 0.881 54 I N 3.049 123.527 120.570 -0.153 0.000 2.452 54 I HA 0.215 4.377 4.170 -0.013 0.000 0.287 54 I C 1.235 177.226 176.117 -0.209 0.000 1.079 54 I CA 0.019 61.202 61.300 -0.195 0.000 1.387 54 I CB -0.358 37.575 38.000 -0.111 0.000 1.404 54 I HN 0.341 nan 8.210 nan 0.000 0.522 55 R N 4.432 124.718 120.500 -0.357 0.000 2.664 55 R HA 0.274 4.607 4.340 -0.013 0.000 0.286 55 R C 0.238 176.517 176.300 -0.036 0.000 0.967 55 R CA -0.822 55.142 56.100 -0.226 0.000 0.933 55 R CB 1.747 31.859 30.300 -0.314 0.000 1.146 55 R HN 0.619 nan 8.270 nan 0.000 0.468 56 N N 2.911 121.644 118.700 0.055 0.000 2.458 56 N HA -0.007 4.725 4.740 -0.013 0.000 0.258 56 N C -0.401 175.248 175.510 0.231 0.000 1.219 56 N CA 0.079 53.196 53.050 0.111 0.000 0.902 56 N CB 0.601 39.118 38.487 0.049 0.000 1.076 56 N HN 0.395 nan 8.380 nan 0.000 0.455 57 I N 5.454 126.151 120.570 0.211 0.000 2.505 57 I HA 0.090 4.252 4.170 -0.013 0.000 0.287 57 I C -1.580 174.504 176.117 -0.054 0.000 1.104 57 I CA -1.365 59.992 61.300 0.096 0.000 1.387 57 I CB 0.675 38.666 38.000 -0.015 0.000 1.404 57 I HN 0.437 nan 8.210 nan 0.000 0.528 58 P HA 0.427 nan 4.420 nan 0.000 0.277 58 P C 0.014 176.935 177.300 -0.632 0.000 1.271 58 P CA 0.052 62.961 63.100 -0.318 0.000 0.795 58 P CB 0.935 32.471 31.700 -0.274 0.000 1.101 59 G N -0.109 108.083 108.800 -1.012 0.000 2.619 59 G HA2 0.085 4.037 3.960 -0.013 0.000 0.686 59 G HA3 0.085 4.037 3.960 -0.013 0.000 0.686 59 G C -1.158 173.403 174.900 -0.564 0.000 1.256 59 G CA -0.285 44.148 45.100 -1.112 0.000 0.826 59 G HN 1.088 nan 8.290 nan 0.000 0.619 60 N N -2.101 116.343 118.700 -0.426 0.000 2.934 60 N HA 0.644 5.376 4.740 -0.013 0.000 0.253 60 N C 0.043 175.336 175.510 -0.362 0.000 1.466 60 N CA -1.090 51.693 53.050 -0.445 0.000 0.858 60 N CB 0.856 39.218 38.487 -0.208 0.000 1.459 60 N HN 0.502 nan 8.380 nan 0.000 0.532 61 Y N -0.230 120.067 120.300 -0.005 0.000 2.458 61 Y HA 0.409 4.952 4.550 -0.012 0.000 0.256 61 Y C 1.554 177.447 175.900 -0.013 0.000 1.159 61 Y CA 0.121 58.220 58.100 -0.001 0.000 1.261 61 Y CB 0.310 38.766 38.460 -0.007 0.000 1.119 61 Y HN 0.963 nan 8.280 nan 0.000 0.524 62 G N 1.201 110.051 108.800 0.083 0.000 2.645 62 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.246 62 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.246 62 G C -0.520 174.402 174.900 0.038 0.000 1.322 62 G CA -0.604 44.521 45.100 0.041 0.000 0.898 62 G HN 0.137 nan 8.290 nan 0.000 0.573 63 L N 1.727 122.953 121.223 0.006 0.000 2.453 63 L HA 0.360 4.692 4.340 -0.013 0.000 0.261 63 L C -1.518 175.342 176.870 -0.018 0.000 1.179 63 L CA -1.616 53.221 54.840 -0.005 0.000 0.813 63 L CB 0.873 42.921 42.059 -0.017 0.000 1.110 63 L HN 0.365 nan 8.230 nan 0.000 0.466 64 P HA 0.063 nan 4.420 nan 0.000 0.265 64 P C 0.545 177.804 177.300 -0.068 0.000 1.187 64 P CA 0.307 63.381 63.100 -0.044 0.000 0.766 64 P CB 0.457 32.135 31.700 -0.036 0.000 0.820 65 I N -0.086 120.425 120.570 -0.099 0.000 4.608 65 I HA -0.392 3.771 4.170 -0.013 0.000 0.051 65 I C 1.628 177.653 176.117 -0.152 0.000 0.619 65 I CA 1.741 62.959 61.300 -0.135 0.000 0.844 65 I CB -1.853 36.074 38.000 -0.122 0.000 0.772 65 I HN 0.263 nan 8.210 nan 0.000 0.161 66 V N 1.230 121.066 119.914 -0.130 0.000 2.591 66 V HA -0.002 4.110 4.120 -0.013 0.000 0.249 66 V C 2.203 178.198 176.094 -0.165 0.000 1.053 66 V CA 2.551 64.751 62.300 -0.166 0.000 1.068 66 V CB -0.292 31.457 31.823 -0.125 0.000 0.689 66 V HN 0.608 nan 8.190 nan 0.000 0.462 67 G N 0.496 109.237 108.800 -0.098 0.000 2.480 67 G HA2 -0.178 3.774 3.960 -0.013 0.000 0.216 67 G HA3 -0.178 3.774 3.960 -0.013 0.000 0.216 67 G C -0.169 174.689 174.900 -0.069 0.000 1.200 67 G CA 1.187 46.253 45.100 -0.057 0.000 0.782 67 G HN 0.535 nan 8.290 nan 0.000 0.554 68 P HA -0.053 nan 4.420 nan 0.000 0.216 68 P C 1.899 179.098 177.300 -0.170 0.000 1.150 68 P CA 0.715 63.757 63.100 -0.096 0.000 0.837 68 P CB 0.002 31.633 31.700 -0.116 0.000 0.786 69 I N -0.280 120.132 120.570 -0.262 0.000 2.179 69 I HA -0.199 3.963 4.170 -0.013 0.000 0.242 69 I C 2.228 177.960 176.117 -0.643 0.000 1.088 69 I CA 1.590 62.620 61.300 -0.450 0.000 1.357 69 I CB -1.442 36.228 38.000 -0.549 0.000 1.051 69 I HN -0.022 nan 8.210 nan 0.000 0.409 70 K N 1.586 121.691 120.400 -0.490 0.000 2.057 70 K HA -0.192 4.121 4.320 -0.013 0.000 0.207 70 K C 1.647 178.230 176.600 -0.027 0.000 1.049 70 K CA 1.642 57.750 56.287 -0.298 0.000 0.931 70 K CB -0.350 32.059 32.500 -0.150 0.000 0.714 70 K HN 0.202 nan 8.250 nan 0.000 0.440 71 D N -0.266 120.136 120.400 0.002 0.000 2.178 71 D HA -0.133 4.499 4.640 -0.013 0.000 0.201 71 D C 1.957 178.277 176.300 0.033 0.000 0.980 71 D CA 0.848 54.946 54.000 0.163 0.000 0.842 71 D CB -0.079 40.843 40.800 0.204 0.000 0.948 71 D HN 0.271 nan 8.370 nan 0.000 0.472 72 R N -0.337 120.130 120.500 -0.056 0.000 2.075 72 R HA -0.128 4.204 4.340 -0.013 0.000 0.232 72 R C 2.080 178.546 176.300 0.277 0.000 1.126 72 R CA 1.007 57.083 56.100 -0.040 0.000 0.963 72 R CB -0.125 30.188 30.300 0.022 0.000 0.858 72 R HN 0.139 nan 8.270 nan 0.000 0.435 73 W N 1.483 122.885 121.300 0.171 0.000 2.358 73 W HA -0.132 4.519 4.660 -0.015 0.000 0.303 73 W C 1.756 178.398 176.519 0.204 0.000 1.208 73 W CA 0.599 58.129 57.345 0.309 0.000 1.274 73 W CB -0.985 28.625 29.460 0.249 0.000 1.138 73 W HN 0.171 nan 8.180 nan 0.000 0.515 74 D N -1.350 119.266 120.400 0.360 0.000 2.097 74 D HA -0.216 4.416 4.640 -0.013 0.000 0.195 74 D C 1.916 178.258 176.300 0.069 0.000 0.989 74 D CA 1.459 55.614 54.000 0.259 0.000 0.827 74 D CB -0.955 40.066 40.800 0.368 0.000 0.966 74 D HN 0.183 nan 8.370 nan 0.000 0.456 75 Y N -0.127 119.930 120.300 -0.406 0.000 2.128 75 Y HA -0.231 4.311 4.550 -0.013 0.000 0.284 75 Y C 2.087 177.614 175.900 -0.622 0.000 1.154 75 Y CA 1.698 59.257 58.100 -0.901 0.000 1.149 75 Y CB -0.382 37.184 38.460 -1.489 0.000 0.976 75 Y HN -0.070 nan 8.280 nan 0.000 0.505 76 F N -2.799 116.991 119.950 -0.266 0.000 2.317 76 F HA -0.082 4.438 4.527 -0.013 0.000 0.293 76 F C 1.147 176.577 175.800 -0.616 0.000 1.085 76 F CA 0.643 58.296 58.000 -0.577 0.000 1.390 76 F CB -0.065 38.328 39.000 -1.012 0.000 1.077 76 F HN 0.028 nan 8.300 nan 0.000 0.517 77 Y N -1.528 118.899 120.300 0.212 0.000 2.678 77 Y HA 0.092 4.633 4.550 -0.014 0.000 0.274 77 Y C 1.702 177.640 175.900 0.065 0.000 1.114 77 Y CA -0.143 58.025 58.100 0.113 0.000 1.274 77 Y CB -0.490 38.004 38.460 0.055 0.000 1.438 77 Y HN -0.191 nan 8.280 nan 0.000 0.493 78 D N -0.449 120.090 120.400 0.231 0.000 2.327 78 D HA 0.009 4.641 4.640 -0.013 0.000 0.205 78 D C 1.286 177.646 176.300 0.099 0.000 0.989 78 D CA 0.875 54.969 54.000 0.157 0.000 0.873 78 D CB 0.410 41.319 40.800 0.182 0.000 0.955 78 D HN 0.479 nan 8.370 nan 0.000 0.515 79 Q N -0.453 119.392 119.800 0.075 0.000 2.527 79 Q HA 0.344 4.676 4.340 -0.013 0.000 0.252 79 Q C 0.657 176.640 176.000 -0.027 0.000 0.827 79 Q CA 0.364 56.188 55.803 0.035 0.000 0.979 79 Q CB 2.063 30.841 28.738 0.066 0.000 1.248 79 Q HN 0.133 nan 8.270 nan 0.000 0.578 80 G N 0.866 109.595 108.800 -0.119 0.000 2.733 80 G HA2 -0.157 3.795 3.960 -0.013 0.000 0.686 80 G HA3 -0.157 3.795 3.960 -0.013 0.000 0.686 80 G C 0.464 175.143 174.900 -0.368 0.000 1.373 80 G CA -0.224 44.735 45.100 -0.235 0.000 0.838 80 G HN 0.303 nan 8.290 nan 0.000 0.588 81 A N 0.082 122.551 122.820 -0.585 0.000 1.883 81 A HA -0.049 4.263 4.320 -0.013 0.000 0.217 81 A C 2.175 179.586 177.584 -0.288 0.000 1.186 81 A CA 2.549 54.169 52.037 -0.696 0.000 0.624 81 A CB -0.515 18.174 19.000 -0.519 0.000 0.822 81 A HN 1.186 nan 8.150 nan 0.000 0.444 82 E N -0.744 119.418 120.200 -0.062 0.000 2.051 82 E HA -0.262 4.080 4.350 -0.013 0.000 0.192 82 E C 1.999 178.647 176.600 0.080 0.000 0.991 82 E CA 1.540 57.999 56.400 0.099 0.000 0.799 82 E CB -0.118 29.698 29.700 0.194 0.000 0.748 82 E HN 0.582 nan 8.360 nan 0.000 0.449 83 E N -0.112 120.105 120.200 0.029 0.000 2.208 83 E HA -0.141 4.201 4.350 -0.013 0.000 0.193 83 E C 1.656 178.253 176.600 -0.006 0.000 0.988 83 E CA 0.661 57.075 56.400 0.024 0.000 0.828 83 E CB -0.473 29.237 29.700 0.016 0.000 0.763 83 E HN 0.364 nan 8.360 nan 0.000 0.478 84 F N -0.052 119.755 119.950 -0.238 0.000 2.091 84 F HA -0.220 4.300 4.527 -0.013 0.000 0.299 84 F C 1.490 177.118 175.800 -0.287 0.000 1.103 84 F CA 1.716 59.512 58.000 -0.339 0.000 1.228 84 F CB -0.356 38.310 39.000 -0.556 0.000 0.984 84 F HN 0.059 nan 8.300 nan 0.000 0.477 85 F N 0.723 120.695 119.950 0.038 0.000 2.163 85 F HA -0.016 4.503 4.527 -0.013 0.000 0.297 85 F C 2.336 178.170 175.800 0.057 0.000 1.094 85 F CA 1.311 59.340 58.000 0.050 0.000 1.290 85 F CB -0.966 38.066 39.000 0.053 0.000 1.017 85 F HN -0.142 nan 8.300 nan 0.000 0.483 86 K N 0.237 120.755 120.400 0.196 0.000 2.097 86 K HA -0.118 4.194 4.320 -0.013 0.000 0.205 86 K C 2.282 178.890 176.600 0.013 0.000 1.050 86 K CA 1.561 57.923 56.287 0.125 0.000 0.938 86 K CB -0.418 32.146 32.500 0.106 0.000 0.718 86 K HN 0.300 nan 8.250 nan 0.000 0.442 87 S N 1.188 116.848 115.700 -0.067 0.000 2.382 87 S HA -0.150 4.313 4.470 -0.013 0.000 0.228 87 S C 1.982 176.413 174.600 -0.281 0.000 1.027 87 S CA 0.899 59.010 58.200 -0.149 0.000 0.991 87 S CB -0.207 62.897 63.200 -0.160 0.000 0.823 87 S HN 0.245 nan 8.310 nan 0.000 0.469 88 R N 0.553 120.830 120.500 -0.372 0.000 2.119 88 R HA 0.321 4.653 4.340 -0.013 0.000 0.222 88 R C 2.281 178.263 176.300 -0.529 0.000 1.088 88 R CA 1.092 56.758 56.100 -0.723 0.000 0.984 88 R CB -0.473 29.272 30.300 -0.925 0.000 0.884 88 R HN 0.429 nan 8.270 nan 0.000 0.447 89 I N 0.746 121.291 120.570 -0.042 0.000 2.208 89 I HA -0.329 3.833 4.170 -0.013 0.000 0.245 89 I C 2.333 178.459 176.117 0.015 0.000 1.097 89 I CA 1.519 62.914 61.300 0.158 0.000 1.363 89 I CB -0.215 37.921 38.000 0.226 0.000 1.051 89 I HN 0.161 nan 8.210 nan 0.000 0.413 90 R N 0.631 121.096 120.500 -0.059 0.000 2.070 90 R HA -0.200 4.132 4.340 -0.013 0.000 0.233 90 R C 2.362 178.580 176.300 -0.135 0.000 1.137 90 R CA 1.433 57.491 56.100 -0.070 0.000 0.945 90 R CB -0.442 29.817 30.300 -0.067 0.000 0.845 90 R HN 0.308 nan 8.270 nan 0.000 0.430 91 K N 0.272 120.495 120.400 -0.296 0.000 2.032 91 K HA -0.179 4.133 4.320 -0.013 0.000 0.209 91 K C 1.513 177.956 176.600 -0.263 0.000 1.048 91 K CA 1.596 57.660 56.287 -0.372 0.000 0.927 91 K CB -0.046 32.068 32.500 -0.645 0.000 0.712 91 K HN 0.147 nan 8.250 nan 0.000 0.441 92 Y N 0.301 120.518 120.300 -0.137 0.000 2.511 92 Y HA 0.099 4.641 4.550 -0.013 0.000 0.279 92 Y C 0.520 176.419 175.900 -0.003 0.000 1.157 92 Y CA 0.042 58.087 58.100 -0.091 0.000 1.300 92 Y CB -0.533 37.835 38.460 -0.153 0.000 1.052 92 Y HN 0.227 nan 8.280 nan 0.000 0.529 93 N N 0.641 119.415 118.700 0.123 0.000 2.725 93 N HA -0.223 4.509 4.740 -0.013 0.000 0.251 93 N C -0.812 174.807 175.510 0.181 0.000 1.031 93 N CA 0.933 54.056 53.050 0.121 0.000 0.720 93 N CB -1.013 37.530 38.487 0.093 0.000 0.930 93 N HN 0.214 nan 8.380 nan 0.000 0.543 94 S N -1.798 114.042 115.700 0.233 0.000 2.535 94 S HA 0.505 4.967 4.470 -0.013 0.000 0.272 94 S C 0.720 175.494 174.600 0.289 0.000 1.149 94 S CA 0.053 58.414 58.200 0.268 0.000 0.888 94 S CB 0.855 64.221 63.200 0.277 0.000 1.110 94 S HN 0.404 nan 8.310 nan 0.000 0.463 95 T N 0.347 115.017 114.554 0.193 0.000 3.144 95 T HA 0.362 4.704 4.350 -0.013 0.000 0.249 95 T C 0.081 174.727 174.700 -0.090 0.000 1.089 95 T CA -0.034 62.134 62.100 0.113 0.000 0.989 95 T CB -0.191 68.751 68.868 0.124 0.000 0.992 95 T HN 0.340 nan 8.240 nan 0.000 0.540 96 V N 2.659 122.451 119.914 -0.202 0.000 2.483 96 V HA 0.705 4.817 4.120 -0.013 0.000 0.297 96 V C -1.059 174.801 176.094 -0.390 0.000 1.027 96 V CA -1.173 60.817 62.300 -0.518 0.000 0.855 96 V CB 0.924 32.126 31.823 -1.034 0.000 0.995 96 V HN 0.607 nan 8.190 nan 0.000 0.424 97 Y N 2.234 122.383 120.300 -0.251 0.000 2.677 97 Y HA 0.720 5.261 4.550 -0.013 0.000 0.334 97 Y C -0.712 175.090 175.900 -0.164 0.000 1.196 97 Y CA -1.767 56.188 58.100 -0.242 0.000 1.059 97 Y CB 1.154 39.510 38.460 -0.173 0.000 1.315 97 Y HN 0.437 nan 8.280 nan 0.000 0.455 98 R N 1.444 121.949 120.500 0.010 0.000 2.390 98 R HA 0.718 5.050 4.340 -0.013 0.000 0.291 98 R C -1.295 175.050 176.300 0.076 0.000 1.070 98 R CA -0.903 55.162 56.100 -0.057 0.000 1.014 98 R CB 1.759 31.772 30.300 -0.478 0.000 1.007 98 R HN 0.658 nan 8.270 nan 0.000 0.466 99 V N 2.705 122.806 119.914 0.311 0.000 3.147 99 V HA 0.216 4.329 4.120 -0.013 0.000 0.299 99 V C -1.302 175.082 176.094 0.483 0.000 1.302 99 V CA -0.936 61.593 62.300 0.381 0.000 1.015 99 V CB 2.753 34.869 31.823 0.488 0.000 1.086 99 V HN 0.845 nan 8.190 nan 0.000 0.437 100 N N 5.238 124.178 118.700 0.400 0.000 2.520 100 N HA 0.517 5.249 4.740 -0.013 0.000 0.273 100 N C -0.611 174.958 175.510 0.097 0.000 1.155 100 N CA -0.338 52.836 53.050 0.206 0.000 0.967 100 N CB 0.657 39.223 38.487 0.132 0.000 1.092 100 N HN 0.501 nan 8.380 nan 0.000 0.457 101 M N 2.198 121.770 119.600 -0.047 0.000 2.508 101 M HA 0.472 4.944 4.480 -0.013 0.000 0.327 101 M C -2.327 173.795 176.300 -0.297 0.000 1.160 101 M CA -2.525 52.631 55.300 -0.239 0.000 0.980 101 M CB 1.097 33.569 32.600 -0.212 0.000 1.693 101 M HN 0.255 nan 8.290 nan 0.000 0.452 102 P HA 0.196 nan 4.420 nan 0.000 0.272 102 P C -2.014 175.162 177.300 -0.206 0.000 1.230 102 P CA -0.647 62.233 63.100 -0.367 0.000 0.788 102 P CB 0.016 31.394 31.700 -0.537 0.000 0.949 103 P HA 0.040 nan 4.420 nan 0.000 0.245 103 P C 0.897 178.103 177.300 -0.156 0.000 1.199 103 P CA 0.783 63.778 63.100 -0.175 0.000 0.807 103 P CB -0.013 31.522 31.700 -0.274 0.000 1.002 104 G N 1.255 109.965 108.800 -0.150 0.000 2.652 104 G HA2 -0.178 3.774 3.960 -0.013 0.000 0.318 104 G HA3 -0.178 3.774 3.960 -0.013 0.000 0.318 104 G C 0.811 175.595 174.900 -0.193 0.000 1.295 104 G CA 1.432 46.437 45.100 -0.157 0.000 0.999 104 G HN 0.635 nan 8.290 nan 0.000 0.548 105 A N -2.825 119.832 122.820 -0.271 0.000 5.483 105 A HA -0.100 4.212 4.320 -0.013 0.000 0.309 105 A C 1.087 178.366 177.584 -0.507 0.000 1.898 105 A CA 3.025 54.789 52.037 -0.455 0.000 0.716 105 A CB -1.327 17.461 19.000 -0.354 0.000 1.309 105 A HN 1.902 nan 8.150 nan 0.000 0.380 106 F N 0.069 119.848 119.950 -0.285 0.000 2.660 106 F HA 0.410 4.933 4.527 -0.007 0.000 0.302 106 F C 1.694 177.410 175.800 -0.140 0.000 1.103 106 F CA 0.616 58.461 58.000 -0.258 0.000 1.340 106 F CB 0.025 38.730 39.000 -0.492 0.000 1.048 106 F HN 0.339 nan 8.300 nan 0.000 0.551 107 I N -0.829 119.734 120.570 -0.011 0.000 2.947 107 I HA 0.188 4.350 4.170 -0.013 0.000 0.263 107 I C 1.183 177.306 176.117 0.011 0.000 1.130 107 I CA 0.159 61.447 61.300 -0.021 0.000 1.448 107 I CB -0.068 37.824 38.000 -0.179 0.000 1.222 107 I HN -0.058 nan 8.210 nan 0.000 0.453 108 A N 0.666 123.469 122.820 -0.029 0.000 2.317 108 A HA 0.261 4.573 4.320 -0.013 0.000 0.327 108 A C 0.962 178.535 177.584 -0.018 0.000 1.178 108 A CA -0.437 51.608 52.037 0.013 0.000 0.817 108 A CB 1.058 20.057 19.000 -0.002 0.000 1.189 108 A HN 0.308 nan 8.150 nan 0.000 0.489 109 E N 1.545 121.743 120.200 -0.003 0.000 2.077 109 E HA -0.172 4.170 4.350 -0.013 0.000 0.193 109 E C -0.030 176.539 176.600 -0.051 0.000 0.989 109 E CA 1.051 57.440 56.400 -0.019 0.000 0.800 109 E CB 0.073 29.767 29.700 -0.010 0.000 0.746 109 E HN 0.618 nan 8.360 nan 0.000 0.452 110 N N -0.618 118.046 118.700 -0.059 0.000 2.533 110 N HA 0.130 4.862 4.740 -0.013 0.000 0.289 110 N C -2.406 173.044 175.510 -0.100 0.000 1.103 110 N CA -1.679 51.316 53.050 -0.092 0.000 0.877 110 N CB 1.992 40.428 38.487 -0.086 0.000 1.419 110 N HN -0.117 nan 8.380 nan 0.000 0.517 111 P HA 0.047 nan 4.420 nan 0.000 0.249 111 P C -0.486 176.735 177.300 -0.131 0.000 1.229 111 P CA 0.372 63.403 63.100 -0.115 0.000 0.788 111 P CB 0.530 32.156 31.700 -0.123 0.000 1.072 112 Q N 1.038 120.682 119.800 -0.260 0.000 2.293 112 Q HA 0.347 4.679 4.340 -0.013 0.000 0.263 112 Q C 0.239 176.173 176.000 -0.110 0.000 1.002 112 Q CA -0.262 55.270 55.803 -0.452 0.000 0.910 112 Q CB 1.486 29.631 28.738 -0.988 0.000 1.185 112 Q HN 0.049 nan 8.270 nan 0.000 0.401 113 V N -0.437 119.546 119.914 0.114 0.000 3.141 113 V HA 0.680 4.793 4.120 -0.013 0.000 0.312 113 V C -0.563 175.666 176.094 0.225 0.000 1.157 113 V CA -0.998 61.402 62.300 0.166 0.000 1.041 113 V CB 2.104 34.024 31.823 0.163 0.000 1.071 113 V HN 0.405 nan 8.190 nan 0.000 0.441 114 V N 2.303 122.291 119.914 0.123 0.000 2.347 114 V HA 0.775 4.887 4.120 -0.013 0.000 0.280 114 V C 0.701 176.778 176.094 -0.028 0.000 1.021 114 V CA 0.181 62.501 62.300 0.033 0.000 0.847 114 V CB 0.952 32.764 31.823 -0.017 0.000 0.990 114 V HN 1.348 nan 8.190 nan 0.000 0.444 115 A N 6.681 129.439 122.820 -0.104 0.000 2.309 115 A HA 0.816 5.128 4.320 -0.013 0.000 0.298 115 A C -0.558 176.831 177.584 -0.326 0.000 1.165 115 A CA -0.428 51.517 52.037 -0.153 0.000 0.821 115 A CB 0.385 19.265 19.000 -0.199 0.000 1.102 115 A HN 0.819 nan 8.150 nan 0.000 0.500 116 L N 3.318 124.360 121.223 -0.301 0.000 2.294 116 L HA 0.405 4.737 4.340 -0.013 0.000 0.283 116 L C -0.462 176.316 176.870 -0.154 0.000 1.015 116 L CA -0.062 54.625 54.840 -0.255 0.000 0.831 116 L CB 1.074 42.963 42.059 -0.283 0.000 1.217 116 L HN 0.689 nan 8.230 nan 0.000 0.420 117 L N 3.048 124.204 121.223 -0.111 0.000 3.288 117 L HA 0.312 4.644 4.340 -0.013 0.000 0.293 117 L C -0.828 176.069 176.870 0.045 0.000 1.294 117 L CA -0.253 54.566 54.840 -0.035 0.000 1.006 117 L CB 0.216 42.236 42.059 -0.066 0.000 1.407 117 L HN 0.666 nan 8.230 nan 0.000 0.592 118 D N -2.835 117.599 120.400 0.057 0.000 2.583 118 D HA 0.375 5.007 4.640 -0.013 0.000 0.248 118 D C 0.824 177.166 176.300 0.070 0.000 1.209 118 D CA -0.517 53.541 54.000 0.097 0.000 0.848 118 D CB 1.333 42.222 40.800 0.148 0.000 1.431 118 D HN -0.090 nan 8.370 nan 0.000 0.436 119 G N -0.501 108.357 108.800 0.096 0.000 2.744 119 G HA2 -0.136 3.816 3.960 -0.013 0.000 0.211 119 G HA3 -0.136 3.816 3.960 -0.013 0.000 0.211 119 G C 1.038 175.965 174.900 0.046 0.000 1.143 119 G CA 0.416 45.559 45.100 0.073 0.000 0.788 119 G HN 0.472 nan 8.290 nan 0.000 0.534 120 K N 0.885 121.215 120.400 -0.117 0.000 2.128 120 K HA -0.019 4.293 4.320 -0.013 0.000 0.202 120 K C 2.731 179.271 176.600 -0.100 0.000 1.050 120 K CA 1.305 57.490 56.287 -0.171 0.000 0.966 120 K CB -0.015 32.209 32.500 -0.461 0.000 0.759 120 K HN 0.311 nan 8.250 nan 0.000 0.454 121 S N -0.003 115.636 115.700 -0.100 0.000 2.395 121 S HA -0.106 4.356 4.470 -0.013 0.000 0.225 121 S C 1.915 176.459 174.600 -0.093 0.000 1.027 121 S CA 0.348 58.502 58.200 -0.076 0.000 0.965 121 S CB -0.711 62.447 63.200 -0.069 0.000 0.812 121 S HN 0.365 nan 8.310 nan 0.000 0.482 122 F N 4.027 123.846 119.950 -0.219 0.000 2.087 122 F HA -0.024 4.495 4.527 -0.013 0.000 0.299 122 F C -1.169 174.329 175.800 -0.504 0.000 1.100 122 F CA 1.524 59.337 58.000 -0.312 0.000 1.226 122 F CB -1.158 37.695 39.000 -0.245 0.000 0.983 122 F HN 0.238 nan 8.300 nan 0.000 0.479 123 P HA -0.128 nan 4.420 nan 0.000 0.229 123 P C 1.696 178.691 177.300 -0.508 0.000 1.150 123 P CA 1.038 63.782 63.100 -0.593 0.000 0.765 123 P CB -0.145 31.513 31.700 -0.070 0.000 0.783 124 V N -0.613 119.093 119.914 -0.346 0.000 2.568 124 V HA -0.236 3.876 4.120 -0.013 0.000 0.253 124 V C 2.189 178.103 176.094 -0.300 0.000 1.072 124 V CA 1.544 63.698 62.300 -0.245 0.000 1.084 124 V CB -1.184 30.528 31.823 -0.185 0.000 0.676 124 V HN 0.179 nan 8.190 nan 0.000 0.469 125 L N -1.196 119.706 121.223 -0.536 0.000 2.362 125 L HA -0.090 4.242 4.340 -0.013 0.000 0.219 125 L C 2.088 178.851 176.870 -0.178 0.000 1.134 125 L CA 1.048 55.615 54.840 -0.455 0.000 0.807 125 L CB -0.440 41.171 42.059 -0.746 0.000 0.927 125 L HN 0.307 nan 8.230 nan 0.000 0.447 126 F N -1.518 118.390 119.950 -0.071 0.000 2.698 126 F HA 0.083 4.602 4.527 -0.013 0.000 0.295 126 F C 1.160 176.943 175.800 -0.027 0.000 1.124 126 F CA -0.679 57.303 58.000 -0.029 0.000 1.426 126 F CB -0.482 38.518 39.000 -0.001 0.000 1.120 126 F HN -0.073 nan 8.300 nan 0.000 0.583 127 D N 0.986 121.448 120.400 0.104 0.000 2.374 127 D HA 0.084 4.716 4.640 -0.013 0.000 0.240 127 D C 1.139 177.455 176.300 0.028 0.000 1.229 127 D CA 0.246 54.282 54.000 0.059 0.000 0.895 127 D CB 1.226 42.038 40.800 0.021 0.000 1.046 127 D HN -0.059 nan 8.370 nan 0.000 0.498 128 V N 3.590 123.523 119.914 0.032 0.000 3.305 128 V HA -0.118 3.994 4.120 -0.013 0.000 0.269 128 V C 1.235 177.328 176.094 -0.002 0.000 1.157 128 V CA 1.101 63.405 62.300 0.007 0.000 1.157 128 V CB -0.091 31.731 31.823 -0.001 0.000 0.772 128 V HN 0.474 nan 8.190 nan 0.000 0.498 129 D N -0.483 119.920 120.400 0.004 0.000 2.348 129 D HA -0.004 4.628 4.640 -0.013 0.000 0.211 129 D C 2.018 178.315 176.300 -0.005 0.000 0.998 129 D CA 0.650 54.650 54.000 -0.000 0.000 0.873 129 D CB 0.280 41.082 40.800 0.004 0.000 0.925 129 D HN 0.431 nan 8.370 nan 0.000 0.524 130 K N -0.102 120.293 120.400 -0.008 0.000 2.329 130 K HA 0.117 4.429 4.320 -0.013 0.000 0.198 130 K C 0.680 177.268 176.600 -0.020 0.000 1.085 130 K CA 0.225 56.503 56.287 -0.016 0.000 0.961 130 K CB 1.429 33.914 32.500 -0.025 0.000 0.971 130 K HN -0.014 nan 8.250 nan 0.000 0.502 131 V N -0.305 119.596 119.914 -0.021 0.000 2.628 131 V HA 0.406 4.518 4.120 -0.013 0.000 0.306 131 V C -0.705 175.381 176.094 -0.013 0.000 1.045 131 V CA -1.070 61.217 62.300 -0.021 0.000 0.905 131 V CB 1.948 33.751 31.823 -0.034 0.000 0.997 131 V HN 0.090 nan 8.190 nan 0.000 0.436 132 E N 2.560 122.755 120.200 -0.009 0.000 2.301 132 E HA 0.363 4.705 4.350 -0.013 0.000 0.275 132 E C -0.518 176.080 176.600 -0.002 0.000 1.030 132 E CA -0.702 55.691 56.400 -0.011 0.000 0.852 132 E CB 0.953 30.648 29.700 -0.008 0.000 1.060 132 E HN 0.660 nan 8.360 nan 0.000 0.401 133 K N 4.098 124.490 120.400 -0.013 0.000 3.167 133 K HA 0.176 4.488 4.320 -0.013 0.000 0.208 133 K C -0.788 175.813 176.600 0.000 0.000 1.159 133 K CA -0.211 56.076 56.287 -0.000 0.000 1.018 133 K CB 0.517 33.011 32.500 -0.010 0.000 0.927 133 K HN 0.322 nan 8.250 nan 0.000 0.476 134 K N 1.563 121.968 120.400 0.008 0.000 2.265 134 K HA 0.110 4.422 4.320 -0.013 0.000 0.267 134 K C -0.778 175.842 176.600 0.035 0.000 0.994 134 K CA -0.122 56.176 56.287 0.017 0.000 0.860 134 K CB 0.692 33.192 32.500 -0.000 0.000 1.099 134 K HN 0.127 nan 8.250 nan 0.000 0.448 135 D N 2.817 123.270 120.400 0.089 0.000 2.870 135 D HA -0.159 4.473 4.640 -0.013 0.000 0.228 135 D C 0.079 176.424 176.300 0.076 0.000 1.147 135 D CA 1.303 55.362 54.000 0.099 0.000 0.757 135 D CB -0.901 39.884 40.800 -0.024 0.000 1.091 135 D HN 0.499 nan 8.370 nan 0.000 0.429 136 L N -3.572 117.696 121.223 0.076 0.000 3.333 136 L HA 0.389 4.721 4.340 -0.013 0.000 0.299 136 L C 1.452 178.305 176.870 -0.028 0.000 1.256 136 L CA -0.361 54.462 54.840 -0.027 0.000 1.037 136 L CB -0.528 41.518 42.059 -0.021 0.000 1.423 136 L HN 0.006 nan 8.230 nan 0.000 0.605 137 L N 1.468 122.677 121.223 -0.023 0.000 2.021 137 L HA -0.183 4.149 4.340 -0.013 0.000 0.215 137 L C 2.263 179.145 176.870 0.020 0.000 1.074 137 L CA 2.863 57.651 54.840 -0.088 0.000 0.760 137 L CB -0.587 41.168 42.059 -0.507 0.000 0.889 137 L HN 0.689 nan 8.230 nan 0.000 0.433 138 T N -3.712 110.814 114.554 -0.047 0.000 3.086 138 T HA 0.591 4.933 4.350 -0.013 0.000 0.250 138 T C 0.934 175.505 174.700 -0.214 0.000 1.074 138 T CA 0.247 62.310 62.100 -0.062 0.000 0.988 138 T CB 0.041 68.774 68.868 -0.225 0.000 0.988 138 T HN 0.817 nan 8.240 nan 0.000 0.530 139 G N 1.931 110.429 108.800 -0.504 0.000 2.545 139 G HA2 -0.181 3.771 3.960 -0.013 0.000 0.211 139 G HA3 -0.181 3.771 3.960 -0.013 0.000 0.211 139 G C 0.745 175.227 174.900 -0.697 0.000 1.167 139 G CA 0.369 44.708 45.100 -1.267 0.000 1.151 139 G HN 0.820 nan 8.290 nan 0.000 0.581 140 T N -0.788 113.519 114.554 -0.412 0.000 3.129 140 T HA 0.488 4.831 4.350 -0.013 0.000 0.251 140 T C 0.559 175.269 174.700 0.016 0.000 1.117 140 T CA 1.520 63.538 62.100 -0.137 0.000 1.034 140 T CB -0.474 68.361 68.868 -0.055 0.000 0.968 140 T HN 1.633 nan 8.240 nan 0.000 0.526 141 Y N -0.682 119.536 120.300 -0.137 0.000 2.605 141 Y HA 0.781 5.323 4.550 -0.013 0.000 0.343 141 Y C -0.874 174.994 175.900 -0.053 0.000 1.036 141 Y CA -2.205 55.848 58.100 -0.079 0.000 1.065 141 Y CB 1.778 40.201 38.460 -0.062 0.000 1.288 141 Y HN 0.023 nan 8.280 nan 0.000 0.481 142 M N 3.743 123.165 119.600 -0.297 0.000 2.326 142 M HA 0.568 5.040 4.480 -0.013 0.000 0.306 142 M C -2.946 173.219 176.300 -0.225 0.000 1.054 142 M CA -2.013 53.041 55.300 -0.410 0.000 0.922 142 M CB 2.178 34.591 32.600 -0.312 0.000 1.632 142 M HN 0.563 nan 8.290 nan 0.000 0.436 143 P HA 0.040 nan 4.420 nan 0.000 0.267 143 P C -0.855 176.405 177.300 -0.067 0.000 1.200 143 P CA 0.008 63.119 63.100 0.018 0.000 0.772 143 P CB 0.654 32.389 31.700 0.058 0.000 0.855 144 S N 1.129 116.842 115.700 0.021 0.000 2.558 144 S HA -0.021 4.442 4.470 -0.013 0.000 0.293 144 S C 1.523 176.080 174.600 -0.071 0.000 1.292 144 S CA 0.453 58.642 58.200 -0.019 0.000 1.063 144 S CB -0.256 62.965 63.200 0.035 0.000 0.831 144 S HN 0.639 nan 8.310 nan 0.000 0.499 145 T N 1.829 116.310 114.554 -0.121 0.000 3.051 145 T HA -0.021 4.321 4.350 -0.013 0.000 0.269 145 T C 1.188 175.820 174.700 -0.113 0.000 1.127 145 T CA 1.145 63.162 62.100 -0.139 0.000 1.107 145 T CB -0.388 68.379 68.868 -0.169 0.000 0.898 145 T HN 0.800 nan 8.240 nan 0.000 0.517 146 E N 0.881 121.032 120.200 -0.080 0.000 2.265 146 E HA 0.004 4.346 4.350 -0.013 0.000 0.196 146 E C 1.701 178.248 176.600 -0.089 0.000 0.996 146 E CA 0.710 57.062 56.400 -0.079 0.000 0.832 146 E CB -0.315 29.365 29.700 -0.033 0.000 0.756 146 E HN 0.558 nan 8.360 nan 0.000 0.491 147 L N 0.283 121.495 121.223 -0.018 0.000 2.554 147 L HA -0.003 4.329 4.340 -0.013 0.000 0.226 147 L C 1.309 178.186 176.870 0.012 0.000 1.137 147 L CA 0.789 55.676 54.840 0.079 0.000 0.863 147 L CB 0.149 42.340 42.059 0.220 0.000 0.985 147 L HN 0.111 nan 8.230 nan 0.000 0.451 148 T N -4.419 110.087 114.554 -0.079 0.000 3.633 148 T HA 0.404 4.746 4.350 -0.013 0.000 0.278 148 T C 0.993 175.579 174.700 -0.189 0.000 0.991 148 T CA 0.068 62.178 62.100 0.017 0.000 1.036 148 T CB 0.668 69.655 68.868 0.198 0.000 1.148 148 T HN 0.246 nan 8.240 nan 0.000 0.501 149 G N 0.582 109.155 108.800 -0.378 0.000 2.168 149 G HA2 0.067 4.019 3.960 -0.013 0.000 0.257 149 G HA3 0.067 4.019 3.960 -0.013 0.000 0.257 149 G C 1.206 175.907 174.900 -0.332 0.000 0.997 149 G CA 0.554 45.364 45.100 -0.485 0.000 0.708 149 G HN 2.032 nan 8.290 nan 0.000 0.520 150 G N -2.652 105.985 108.800 -0.273 0.000 2.176 150 G HA2 -0.242 3.711 3.960 -0.013 0.000 0.253 150 G HA3 -0.242 3.711 3.960 -0.013 0.000 0.253 150 G C 0.260 174.900 174.900 -0.433 0.000 0.979 150 G CA 0.726 45.626 45.100 -0.332 0.000 0.641 150 G HN 1.261 nan 8.290 nan 0.000 0.530 151 Y N 0.406 120.575 120.300 -0.218 0.000 2.352 151 Y HA 0.640 5.183 4.550 -0.012 0.000 0.326 151 Y C 1.267 177.075 175.900 -0.154 0.000 1.166 151 Y CA -0.851 57.158 58.100 -0.153 0.000 1.182 151 Y CB 0.901 39.285 38.460 -0.125 0.000 1.216 151 Y HN 0.029 nan 8.280 nan 0.000 0.474 152 R N 3.132 123.643 120.500 0.018 0.000 2.248 152 R HA 0.235 4.568 4.340 -0.013 0.000 0.337 152 R C -0.594 175.725 176.300 0.031 0.000 1.085 152 R CA -0.345 55.726 56.100 -0.049 0.000 0.934 152 R CB 0.087 30.355 30.300 -0.054 0.000 1.034 152 R HN 0.459 nan 8.270 nan 0.000 0.465 153 I N 3.507 124.076 120.570 -0.002 0.000 2.882 153 I HA -0.138 4.024 4.170 -0.013 0.000 0.286 153 I C 1.917 177.997 176.117 -0.060 0.000 1.139 153 I CA 0.006 61.253 61.300 -0.088 0.000 1.379 153 I CB 0.416 38.148 38.000 -0.447 0.000 1.410 153 I HN 0.584 nan 8.210 nan 0.000 0.594 154 L N 4.381 125.544 121.223 -0.099 0.000 2.034 154 L HA -0.276 4.056 4.340 -0.013 0.000 0.217 154 L C 2.339 179.182 176.870 -0.046 0.000 1.077 154 L CA 2.099 56.904 54.840 -0.057 0.000 0.769 154 L CB -0.743 41.261 42.059 -0.092 0.000 0.890 154 L HN 0.713 nan 8.230 nan 0.000 0.435 155 S N -1.722 113.867 115.700 -0.184 0.000 2.469 155 S HA -0.150 4.312 4.470 -0.013 0.000 0.238 155 S C 1.420 175.837 174.600 -0.305 0.000 0.998 155 S CA 1.223 59.286 58.200 -0.227 0.000 0.957 155 S CB -0.484 62.534 63.200 -0.303 0.000 0.764 155 S HN 0.624 nan 8.310 nan 0.000 0.514 156 Y N 0.760 120.988 120.300 -0.120 0.000 2.466 156 Y HA 0.361 4.903 4.550 -0.012 0.000 0.272 156 Y C 0.531 176.399 175.900 -0.053 0.000 1.169 156 Y CA -0.236 57.805 58.100 -0.098 0.000 1.285 156 Y CB -0.068 38.302 38.460 -0.150 0.000 1.078 156 Y HN 0.108 nan 8.280 nan 0.000 0.523 157 L N 0.716 122.002 121.223 0.106 0.000 2.312 157 L HA 0.231 4.563 4.340 -0.013 0.000 0.281 157 L C -0.179 176.690 176.870 -0.002 0.000 1.070 157 L CA -0.606 54.283 54.840 0.082 0.000 0.805 157 L CB 0.918 43.057 42.059 0.134 0.000 1.174 157 L HN 0.025 nan 8.230 nan 0.000 0.434 158 D N 3.419 123.789 120.400 -0.050 0.000 2.341 158 D HA 0.139 4.771 4.640 -0.013 0.000 0.245 158 D C -1.705 174.423 176.300 -0.286 0.000 1.106 158 D CA -1.318 52.598 54.000 -0.140 0.000 0.905 158 D CB 1.476 42.231 40.800 -0.074 0.000 1.202 158 D HN 0.227 nan 8.370 nan 0.000 0.426 159 P HA -0.136 nan 4.420 nan 0.000 0.221 159 P C 0.929 178.147 177.300 -0.137 0.000 1.145 159 P CA 0.933 63.732 63.100 -0.503 0.000 0.795 159 P CB 0.006 31.498 31.700 -0.347 0.000 0.775 160 S N -1.494 114.151 115.700 -0.092 0.000 2.507 160 S HA -0.099 4.363 4.470 -0.013 0.000 0.235 160 S C 0.709 175.306 174.600 -0.005 0.000 0.988 160 S CA 0.469 58.650 58.200 -0.031 0.000 0.944 160 S CB -0.883 62.301 63.200 -0.027 0.000 0.762 160 S HN 0.236 nan 8.310 nan 0.000 0.526 161 E N 2.390 122.590 120.200 0.000 0.000 2.194 161 E HA 0.204 4.546 4.350 -0.013 0.000 0.284 161 E C -1.930 174.709 176.600 0.065 0.000 1.035 161 E CA -2.358 54.061 56.400 0.032 0.000 0.836 161 E CB 1.010 30.732 29.700 0.038 0.000 1.070 161 E HN 0.186 nan 8.360 nan 0.000 0.401 162 P HA -0.198 nan 4.420 nan 0.000 0.217 162 P C 0.787 178.119 177.300 0.053 0.000 1.148 162 P CA 1.305 64.434 63.100 0.050 0.000 0.828 162 P CB 0.248 31.967 31.700 0.032 0.000 0.783 163 K N -1.640 118.791 120.400 0.052 0.000 2.283 163 K HA -0.170 4.142 4.320 -0.013 0.000 0.202 163 K C 2.198 178.816 176.600 0.031 0.000 1.048 163 K CA 0.596 56.903 56.287 0.034 0.000 0.948 163 K CB -0.506 32.016 32.500 0.037 0.000 0.742 163 K HN 0.333 nan 8.250 nan 0.000 0.458 164 H N 1.474 120.534 119.070 -0.017 0.000 2.319 164 H HA -0.173 4.375 4.556 -0.013 0.000 0.299 164 H C 1.921 177.222 175.328 -0.045 0.000 1.092 164 H CA 1.926 57.955 56.048 -0.031 0.000 1.302 164 H CB 0.315 30.066 29.762 -0.019 0.000 1.373 164 H HN 0.330 nan 8.280 nan 0.000 0.497 165 E N 0.629 120.836 120.200 0.011 0.000 2.051 165 E HA -0.156 4.186 4.350 -0.013 0.000 0.192 165 E C 2.304 178.845 176.600 -0.098 0.000 0.991 165 E CA 1.014 57.391 56.400 -0.038 0.000 0.799 165 E CB 0.101 29.833 29.700 0.053 0.000 0.748 165 E HN 0.444 nan 8.360 nan 0.000 0.449 166 K N 0.177 120.538 120.400 -0.064 0.000 2.026 166 K HA -0.135 4.178 4.320 -0.013 0.000 0.208 166 K C 2.337 178.867 176.600 -0.116 0.000 1.048 166 K CA 1.392 57.638 56.287 -0.068 0.000 0.929 166 K CB -0.157 32.318 32.500 -0.042 0.000 0.713 166 K HN 0.222 nan 8.250 nan 0.000 0.439 167 L N 0.871 122.007 121.223 -0.145 0.000 2.109 167 L HA -0.135 4.197 4.340 -0.013 0.000 0.207 167 L C 2.561 179.274 176.870 -0.261 0.000 1.086 167 L CA 1.064 55.805 54.840 -0.166 0.000 0.760 167 L CB -0.224 41.753 42.059 -0.136 0.000 0.910 167 L HN 0.140 nan 8.230 nan 0.000 0.437 168 K N 0.467 120.627 120.400 -0.400 0.000 2.097 168 K HA -0.140 4.172 4.320 -0.013 0.000 0.205 168 K C 1.791 177.962 176.600 -0.715 0.000 1.050 168 K CA 1.400 57.310 56.287 -0.628 0.000 0.938 168 K CB 0.007 32.046 32.500 -0.768 0.000 0.718 168 K HN 0.330 nan 8.250 nan 0.000 0.442 169 N N 0.475 118.959 118.700 -0.361 0.000 2.149 169 N HA -0.194 4.538 4.740 -0.013 0.000 0.188 169 N C 1.684 177.176 175.510 -0.030 0.000 1.019 169 N CA 0.896 53.891 53.050 -0.092 0.000 0.857 169 N CB -0.065 38.430 38.487 0.012 0.000 0.997 169 N HN 0.063 nan 8.380 nan 0.000 0.426 170 L N 1.264 122.435 121.223 -0.087 0.000 2.042 170 L HA -0.118 4.214 4.340 -0.013 0.000 0.210 170 L C 1.731 178.607 176.870 0.011 0.000 1.076 170 L CA 1.511 56.337 54.840 -0.023 0.000 0.749 170 L CB -0.410 41.613 42.059 -0.061 0.000 0.893 170 L HN 0.219 nan 8.230 nan 0.000 0.432 171 L N -2.014 119.135 121.223 -0.122 0.000 2.109 171 L HA -0.166 4.166 4.340 -0.013 0.000 0.207 171 L C 2.453 179.309 176.870 -0.023 0.000 1.086 171 L CA 0.708 55.469 54.840 -0.131 0.000 0.760 171 L CB -0.679 41.262 42.059 -0.196 0.000 0.910 171 L HN 0.192 nan 8.230 nan 0.000 0.437 172 F N -0.182 119.764 119.950 -0.007 0.000 2.126 172 F HA -0.261 4.258 4.527 -0.013 0.000 0.299 172 F C 2.414 178.222 175.800 0.014 0.000 1.096 172 F CA 1.065 59.068 58.000 0.004 0.000 1.255 172 F CB -1.188 37.829 39.000 0.029 0.000 0.997 172 F HN -0.008 nan 8.300 nan 0.000 0.479 173 F N 0.357 120.376 119.950 0.115 0.000 2.134 173 F HA -0.170 4.349 4.527 -0.013 0.000 0.299 173 F C 2.277 178.060 175.800 -0.030 0.000 1.097 173 F CA 1.073 59.096 58.000 0.038 0.000 1.264 173 F CB -0.555 38.454 39.000 0.016 0.000 1.001 173 F HN -0.043 nan 8.300 nan 0.000 0.479 174 L N 0.523 121.742 121.223 -0.008 0.000 2.012 174 L HA -0.216 4.116 4.340 -0.013 0.000 0.210 174 L C 2.047 178.680 176.870 -0.396 0.000 1.073 174 L CA 1.967 56.662 54.840 -0.241 0.000 0.748 174 L CB -0.900 40.969 42.059 -0.315 0.000 0.891 174 L HN 0.265 nan 8.230 nan 0.000 0.431 175 L N -0.537 120.511 121.223 -0.291 0.000 2.027 175 L HA -0.204 4.128 4.340 -0.013 0.000 0.206 175 L C 2.680 179.502 176.870 -0.081 0.000 1.074 175 L CA 1.776 56.504 54.840 -0.187 0.000 0.745 175 L CB -0.689 41.346 42.059 -0.039 0.000 0.898 175 L HN 0.322 nan 8.230 nan 0.000 0.433 176 K N 0.426 120.757 120.400 -0.116 0.000 2.057 176 K HA -0.190 4.122 4.320 -0.013 0.000 0.207 176 K C 2.290 178.764 176.600 -0.209 0.000 1.049 176 K CA 1.740 57.953 56.287 -0.122 0.000 0.931 176 K CB -0.066 32.363 32.500 -0.119 0.000 0.714 176 K HN 0.334 nan 8.250 nan 0.000 0.440 177 S N -0.523 114.917 115.700 -0.432 0.000 2.474 177 S HA -0.030 4.432 4.470 -0.013 0.000 0.235 177 S C 1.547 176.038 174.600 -0.182 0.000 0.997 177 S CA 1.211 59.154 58.200 -0.429 0.000 0.949 177 S CB 0.073 62.799 63.200 -0.790 0.000 0.766 177 S HN 0.228 nan 8.310 nan 0.000 0.517 178 S N 1.880 117.517 115.700 -0.105 0.000 2.575 178 S HA 0.130 4.592 4.470 -0.013 0.000 0.215 178 S C 1.737 176.413 174.600 0.126 0.000 0.966 178 S CA 0.054 58.277 58.200 0.038 0.000 0.911 178 S CB -0.094 63.188 63.200 0.135 0.000 0.780 178 S HN 0.816 nan 8.310 nan 0.000 0.514 179 R N 2.432 122.985 120.500 0.088 0.000 2.117 179 R HA -0.048 4.285 4.340 -0.013 0.000 0.243 179 R C 1.012 177.393 176.300 0.134 0.000 1.143 179 R CA 2.001 58.182 56.100 0.136 0.000 0.968 179 R CB -0.683 29.661 30.300 0.073 0.000 0.863 179 R HN 0.356 nan 8.270 nan 0.000 0.444 180 N N -0.345 118.406 118.700 0.084 0.000 2.398 180 N HA 0.088 4.820 4.740 -0.013 0.000 0.188 180 N C 1.150 176.732 175.510 0.119 0.000 1.122 180 N CA -0.017 53.074 53.050 0.068 0.000 0.866 180 N CB 0.322 38.825 38.487 0.026 0.000 0.970 180 N HN 0.263 nan 8.380 nan 0.000 0.462 181 R N -0.050 120.547 120.500 0.161 0.000 2.254 181 R HA 0.256 4.589 4.340 -0.013 0.000 0.193 181 R C 1.603 178.085 176.300 0.303 0.000 0.929 181 R CA 0.092 56.304 56.100 0.188 0.000 1.038 181 R CB 0.191 30.570 30.300 0.132 0.000 1.009 181 R HN 0.199 nan 8.270 nan 0.000 0.512 182 I N 0.483 121.285 120.570 0.386 0.000 2.127 182 I HA -0.309 3.854 4.170 -0.013 0.000 0.241 182 I C 1.701 178.135 176.117 0.529 0.000 1.075 182 I CA 1.685 63.305 61.300 0.534 0.000 1.334 182 I CB -0.231 38.079 38.000 0.518 0.000 1.040 182 I HN 0.016 nan 8.210 nan 0.000 0.405 183 F N 1.053 121.128 119.950 0.208 0.000 2.084 183 F HA -0.088 4.431 4.527 -0.013 0.000 0.296 183 F C -0.196 175.724 175.800 0.199 0.000 1.111 183 F CA 1.209 59.301 58.000 0.154 0.000 1.224 183 F CB -2.398 36.650 39.000 0.078 0.000 0.991 183 F HN 0.084 nan 8.300 nan 0.000 0.471 184 P HA -0.144 nan 4.420 nan 0.000 0.217 184 P C 1.186 178.644 177.300 0.264 0.000 1.150 184 P CA 1.574 64.830 63.100 0.260 0.000 0.832 184 P CB -0.000 31.815 31.700 0.192 0.000 0.787 185 E N -0.911 119.486 120.200 0.329 0.000 2.107 185 E HA -0.096 4.246 4.350 -0.013 0.000 0.191 185 E C 1.974 178.837 176.600 0.438 0.000 0.982 185 E CA 0.560 57.174 56.400 0.357 0.000 0.809 185 E CB -1.027 28.887 29.700 0.357 0.000 0.756 185 E HN 0.281 nan 8.360 nan 0.000 0.459 186 F N 2.347 122.470 119.950 0.289 0.000 2.075 186 F HA -0.229 4.290 4.527 -0.013 0.000 0.297 186 F C 2.632 178.486 175.800 0.090 0.000 1.113 186 F CA 1.667 59.617 58.000 -0.083 0.000 1.218 186 F CB 0.028 38.764 39.000 -0.441 0.000 0.984 186 F HN -0.026 nan 8.300 nan 0.000 0.472 187 Q N 0.934 120.925 119.800 0.318 0.000 2.045 187 Q HA -0.246 4.086 4.340 -0.013 0.000 0.206 187 Q C 2.327 178.413 176.000 0.144 0.000 0.991 187 Q CA 2.093 58.035 55.803 0.232 0.000 0.851 187 Q CB -0.758 28.096 28.738 0.194 0.000 0.911 187 Q HN 0.507 nan 8.270 nan 0.000 0.418 188 A N 0.187 123.085 122.820 0.130 0.000 1.877 188 A HA -0.179 4.133 4.320 -0.013 0.000 0.216 188 A C 2.292 179.893 177.584 0.028 0.000 1.186 188 A CA 2.659 54.745 52.037 0.082 0.000 0.620 188 A CB -1.073 17.981 19.000 0.089 0.000 0.822 188 A HN 0.682 nan 8.150 nan 0.000 0.443 189 T N -3.816 110.740 114.554 0.002 0.000 2.851 189 T HA -0.112 4.231 4.350 -0.013 0.000 0.262 189 T C 1.784 176.294 174.700 -0.316 0.000 1.043 189 T CA 1.417 63.436 62.100 -0.135 0.000 1.140 189 T CB -0.587 68.210 68.868 -0.118 0.000 0.872 189 T HN 0.398 nan 8.240 nan 0.000 0.446 190 Y N 1.484 121.607 120.300 -0.295 0.000 2.373 190 Y HA 0.129 4.671 4.550 -0.013 0.000 0.293 190 Y C 3.237 179.142 175.900 0.009 0.000 1.129 190 Y CA 0.752 58.705 58.100 -0.246 0.000 1.226 190 Y CB -0.496 37.717 38.460 -0.412 0.000 1.000 190 Y HN 0.278 nan 8.280 nan 0.000 0.549 191 S N 0.043 115.825 115.700 0.136 0.000 2.368 191 S HA -0.216 4.246 4.470 -0.013 0.000 0.225 191 S C 1.890 176.532 174.600 0.070 0.000 1.030 191 S CA 1.625 59.909 58.200 0.140 0.000 0.999 191 S CB -0.188 63.062 63.200 0.083 0.000 0.844 191 S HN 0.550 nan 8.310 nan 0.000 0.459 192 E N 0.290 120.481 120.200 -0.014 0.000 2.118 192 E HA -0.164 4.178 4.350 -0.013 0.000 0.195 192 E C 2.045 178.587 176.600 -0.096 0.000 0.992 192 E CA 1.291 57.661 56.400 -0.051 0.000 0.804 192 E CB -0.274 29.378 29.700 -0.079 0.000 0.741 192 E HN 0.411 nan 8.360 nan 0.000 0.458 193 L N 0.246 121.346 121.223 -0.204 0.000 1.994 193 L HA -0.162 4.171 4.340 -0.013 0.000 0.208 193 L C 1.943 178.662 176.870 -0.252 0.000 1.071 193 L CA 1.735 56.382 54.840 -0.321 0.000 0.745 193 L CB -0.499 41.220 42.059 -0.566 0.000 0.892 193 L HN -0.003 nan 8.230 nan 0.000 0.431 194 F N 0.264 120.237 119.950 0.038 0.000 2.216 194 F HA -0.164 4.355 4.527 -0.013 0.000 0.300 194 F C 2.264 178.087 175.800 0.038 0.000 1.085 194 F CA 1.314 59.350 58.000 0.060 0.000 1.326 194 F CB -0.947 38.113 39.000 0.100 0.000 1.027 194 F HN 0.184 nan 8.300 nan 0.000 0.497 195 D N -0.194 120.296 120.400 0.150 0.000 2.116 195 D HA -0.163 4.470 4.640 -0.013 0.000 0.193 195 D C 2.393 178.722 176.300 0.048 0.000 0.998 195 D CA 1.764 55.812 54.000 0.080 0.000 0.836 195 D CB -0.608 40.215 40.800 0.038 0.000 0.951 195 D HN 0.127 nan 8.370 nan 0.000 0.449 196 S N -0.023 115.682 115.700 0.009 0.000 2.383 196 S HA -0.040 4.423 4.470 -0.013 0.000 0.227 196 S C 2.172 176.780 174.600 0.012 0.000 1.026 196 S CA 0.434 58.629 58.200 -0.009 0.000 0.981 196 S CB -0.117 63.052 63.200 -0.052 0.000 0.818 196 S HN 0.237 nan 8.310 nan 0.000 0.472 197 L N 1.138 122.377 121.223 0.028 0.000 2.056 197 L HA -0.078 4.255 4.340 -0.013 0.000 0.207 197 L C 2.534 179.437 176.870 0.054 0.000 1.078 197 L CA 1.158 56.035 54.840 0.063 0.000 0.749 197 L CB -0.542 41.572 42.059 0.092 0.000 0.901 197 L HN 0.305 nan 8.230 nan 0.000 0.433 198 E N 0.251 120.490 120.200 0.064 0.000 2.077 198 E HA -0.281 4.061 4.350 -0.013 0.000 0.193 198 E C 2.143 178.768 176.600 0.041 0.000 0.989 198 E CA 1.277 57.708 56.400 0.052 0.000 0.800 198 E CB -0.026 29.727 29.700 0.088 0.000 0.746 198 E HN 0.311 nan 8.360 nan 0.000 0.452 199 K N 1.139 121.562 120.400 0.038 0.000 2.009 199 K HA -0.257 4.055 4.320 -0.013 0.000 0.210 199 K C 2.169 178.785 176.600 0.027 0.000 1.049 199 K CA 1.745 58.048 56.287 0.027 0.000 0.929 199 K CB -0.017 32.495 32.500 0.019 0.000 0.714 199 K HN 0.032 nan 8.250 nan 0.000 0.440 200 E N 0.585 120.804 120.200 0.032 0.000 2.077 200 E HA -0.189 4.153 4.350 -0.013 0.000 0.193 200 E C 2.168 178.794 176.600 0.043 0.000 0.989 200 E CA 0.827 57.249 56.400 0.036 0.000 0.800 200 E CB -0.054 29.672 29.700 0.042 0.000 0.746 200 E HN 0.343 nan 8.360 nan 0.000 0.452 201 L N 0.847 122.100 121.223 0.050 0.000 2.042 201 L HA -0.213 4.119 4.340 -0.013 0.000 0.210 201 L C 2.670 179.562 176.870 0.037 0.000 1.076 201 L CA 1.797 56.667 54.840 0.050 0.000 0.749 201 L CB -0.400 41.684 42.059 0.041 0.000 0.893 201 L HN 0.296 nan 8.230 nan 0.000 0.432 202 S N -0.604 115.114 115.700 0.031 0.000 2.402 202 S HA -0.207 4.255 4.470 -0.013 0.000 0.229 202 S C 1.826 176.440 174.600 0.024 0.000 1.021 202 S CA 1.206 59.422 58.200 0.026 0.000 0.974 202 S CB -0.455 62.758 63.200 0.023 0.000 0.800 202 S HN 0.388 nan 8.310 nan 0.000 0.484 203 L N 0.640 121.878 121.223 0.024 0.000 2.102 203 L HA 0.350 4.682 4.340 -0.013 0.000 0.202 203 L C 1.987 178.871 176.870 0.023 0.000 1.076 203 L CA 1.678 56.531 54.840 0.021 0.000 0.761 203 L CB -0.315 41.756 42.059 0.019 0.000 0.921 203 L HN 0.149 nan 8.230 nan 0.000 0.444 204 K N -1.342 119.075 120.400 0.028 0.000 2.380 204 K HA 0.393 4.705 4.320 -0.013 0.000 0.198 204 K C 1.042 177.663 176.600 0.034 0.000 1.070 204 K CA 0.561 56.866 56.287 0.030 0.000 1.040 204 K CB 0.589 33.108 32.500 0.032 0.000 0.903 204 K HN 0.386 nan 8.250 nan 0.000 0.549 205 G N 2.657 111.480 108.800 0.038 0.000 2.184 205 G HA2 -0.331 3.621 3.960 -0.013 0.000 0.264 205 G HA3 -0.331 3.621 3.960 -0.013 0.000 0.264 205 G C -0.205 174.728 174.900 0.055 0.000 0.975 205 G CA 1.069 46.195 45.100 0.042 0.000 0.642 205 G HN 0.383 nan 8.290 nan 0.000 0.536 206 K N -1.786 118.651 120.400 0.062 0.000 2.568 206 K HA 0.795 5.107 4.320 -0.013 0.000 0.273 206 K C -0.985 175.670 176.600 0.093 0.000 0.951 206 K CA -0.540 55.797 56.287 0.082 0.000 0.854 206 K CB 1.679 34.220 32.500 0.067 0.000 1.424 206 K HN 1.298 nan 8.250 nan 0.000 0.427 207 A N 1.722 124.624 122.820 0.138 0.000 2.357 207 A HA 0.323 4.635 4.320 -0.013 0.000 0.295 207 A C -1.372 176.315 177.584 0.172 0.000 1.121 207 A CA -0.636 51.493 52.037 0.154 0.000 0.742 207 A CB 1.222 20.338 19.000 0.195 0.000 1.181 207 A HN 0.754 nan 8.150 nan 0.000 0.454 208 D N 2.329 122.795 120.400 0.110 0.000 2.382 208 D HA 0.084 4.716 4.640 -0.013 0.000 0.259 208 D C 0.669 177.043 176.300 0.124 0.000 1.224 208 D CA -0.089 53.965 54.000 0.090 0.000 0.894 208 D CB 0.076 40.903 40.800 0.045 0.000 1.127 208 D HN 0.400 nan 8.370 nan 0.000 0.487 209 F N 3.749 123.694 119.950 -0.009 0.000 2.113 209 F HA 0.074 4.593 4.527 -0.013 0.000 0.297 209 F C 2.089 177.887 175.800 -0.003 0.000 1.103 209 F CA 1.909 59.918 58.000 0.015 0.000 1.248 209 F CB -0.366 38.595 39.000 -0.064 0.000 0.999 209 F HN 0.450 nan 8.300 nan 0.000 0.475 210 G N -0.581 108.178 108.800 -0.069 0.000 2.422 210 G HA2 -0.168 3.784 3.960 -0.013 0.000 0.218 210 G HA3 -0.168 3.784 3.960 -0.013 0.000 0.218 210 G C 1.768 176.554 174.900 -0.189 0.000 1.146 210 G CA 0.583 45.580 45.100 -0.173 0.000 0.769 210 G HN 0.609 nan 8.290 nan 0.000 0.547 211 G N -0.423 108.311 108.800 -0.109 0.000 2.920 211 G HA2 0.250 4.202 3.960 -0.013 0.000 0.208 211 G HA3 0.250 4.202 3.960 -0.013 0.000 0.208 211 G C 1.464 176.304 174.900 -0.099 0.000 1.159 211 G CA 0.989 46.046 45.100 -0.072 0.000 0.784 211 G HN 0.405 nan 8.290 nan 0.000 0.535 212 S N -0.095 115.498 115.700 -0.180 0.000 2.665 212 S HA -0.003 4.459 4.470 -0.013 0.000 0.240 212 S C 2.542 176.961 174.600 -0.301 0.000 1.081 212 S CA 0.560 58.641 58.200 -0.199 0.000 0.887 212 S CB 0.192 63.282 63.200 -0.182 0.000 0.805 212 S HN 0.498 nan 8.310 nan 0.000 0.486 213 S N 2.121 117.518 115.700 -0.506 0.000 2.447 213 S HA -0.116 4.346 4.470 -0.013 0.000 0.233 213 S C 1.179 175.572 174.600 -0.345 0.000 1.006 213 S CA 1.124 58.955 58.200 -0.615 0.000 0.957 213 S CB -0.415 62.010 63.200 -1.292 0.000 0.773 213 S HN 0.255 nan 8.310 nan 0.000 0.507 214 D N 2.109 122.377 120.400 -0.220 0.000 2.144 214 D HA 0.042 4.674 4.640 -0.013 0.000 0.200 214 D C 2.169 178.619 176.300 0.250 0.000 0.978 214 D CA 1.364 55.372 54.000 0.014 0.000 0.833 214 D CB -0.957 39.933 40.800 0.150 0.000 0.961 214 D HN 0.551 nan 8.370 nan 0.000 0.470 215 G N -0.061 108.785 108.800 0.076 0.000 2.402 215 G HA2 -0.228 3.724 3.960 -0.013 0.000 0.216 215 G HA3 -0.228 3.724 3.960 -0.013 0.000 0.216 215 G C 1.705 176.624 174.900 0.032 0.000 1.162 215 G CA 1.401 46.543 45.100 0.069 0.000 0.777 215 G HN 0.216 nan 8.290 nan 0.000 0.539 216 T N 1.770 116.240 114.554 -0.140 0.000 2.684 216 T HA -0.064 4.279 4.350 -0.013 0.000 0.267 216 T C 2.806 177.403 174.700 -0.172 0.000 1.036 216 T CA 1.692 63.599 62.100 -0.322 0.000 1.148 216 T CB -0.410 68.036 68.868 -0.703 0.000 0.863 216 T HN 0.378 nan 8.240 nan 0.000 0.436 217 A N 0.846 123.659 122.820 -0.012 0.000 1.877 217 A HA -0.027 4.285 4.320 -0.013 0.000 0.216 217 A C 2.041 179.842 177.584 0.362 0.000 1.186 217 A CA 1.397 53.569 52.037 0.225 0.000 0.620 217 A CB -0.985 18.053 19.000 0.063 0.000 0.822 217 A HN 0.475 nan 8.150 nan 0.000 0.443 218 F N 1.457 121.597 119.950 0.317 0.000 2.146 218 F HA -0.174 4.345 4.527 -0.012 0.000 0.298 218 F C 2.073 177.889 175.800 0.027 0.000 1.096 218 F CA 1.896 59.995 58.000 0.165 0.000 1.275 218 F CB -0.215 38.756 39.000 -0.049 0.000 1.008 218 F HN 0.211 nan 8.300 nan 0.000 0.480 219 N N 0.296 119.045 118.700 0.081 0.000 2.069 219 N HA -0.247 4.485 4.740 -0.013 0.000 0.191 219 N C 1.870 177.346 175.510 -0.056 0.000 1.031 219 N CA 1.685 54.724 53.050 -0.018 0.000 0.852 219 N CB -1.145 37.350 38.487 0.013 0.000 1.018 219 N HN 0.421 nan 8.380 nan 0.000 0.423 220 F N 1.932 121.813 119.950 -0.115 0.000 2.095 220 F HA -0.092 4.427 4.527 -0.013 0.000 0.298 220 F C 2.026 177.740 175.800 -0.144 0.000 1.104 220 F CA 1.187 59.149 58.000 -0.062 0.000 1.232 220 F CB -0.601 38.438 39.000 0.065 0.000 0.987 220 F HN -0.060 nan 8.300 nan 0.000 0.475 221 L N 0.133 120.947 121.223 -0.682 0.000 2.046 221 L HA -0.160 4.172 4.340 -0.013 0.000 0.208 221 L C 2.872 179.280 176.870 -0.771 0.000 1.077 221 L CA 1.176 55.388 54.840 -1.047 0.000 0.747 221 L CB -1.362 40.277 42.059 -0.700 0.000 0.896 221 L HN 0.287 nan 8.230 nan 0.000 0.432 222 A N 0.358 122.847 122.820 -0.553 0.000 1.902 222 A HA -0.212 4.100 4.320 -0.013 0.000 0.217 222 A C 2.396 179.929 177.584 -0.085 0.000 1.181 222 A CA 1.648 53.570 52.037 -0.192 0.000 0.623 222 A CB -0.440 18.433 19.000 -0.211 0.000 0.818 222 A HN 0.334 nan 8.150 nan 0.000 0.443 223 R N -0.659 119.751 120.500 -0.151 0.000 2.073 223 R HA 0.052 4.384 4.340 -0.013 0.000 0.229 223 R C 2.496 178.740 176.300 -0.094 0.000 1.120 223 R CA 1.147 57.209 56.100 -0.063 0.000 0.967 223 R CB -0.404 29.896 30.300 -0.000 0.000 0.862 223 R HN 0.495 nan 8.270 nan 0.000 0.436 224 A N 0.678 123.342 122.820 -0.261 0.000 1.872 224 A HA -0.090 4.222 4.320 -0.013 0.000 0.214 224 A C 1.757 179.284 177.584 -0.095 0.000 1.187 224 A CA 1.052 52.971 52.037 -0.197 0.000 0.614 224 A CB -0.388 18.356 19.000 -0.426 0.000 0.826 224 A HN 0.147 nan 8.150 nan 0.000 0.442 225 F N -1.908 117.757 119.950 -0.474 0.000 2.234 225 F HA 0.054 4.572 4.527 -0.013 0.000 0.296 225 F C 1.434 176.779 175.800 -0.758 0.000 1.089 225 F CA 0.486 58.034 58.000 -0.754 0.000 1.343 225 F CB -0.779 37.433 39.000 -1.313 0.000 1.040 225 F HN 0.331 nan 8.300 nan 0.000 0.498 226 Y N -1.209 119.151 120.300 0.099 0.000 2.527 226 Y HA 0.439 4.982 4.550 -0.013 0.000 0.247 226 Y C 1.741 177.621 175.900 -0.034 0.000 1.138 226 Y CA -0.515 57.587 58.100 0.003 0.000 1.228 226 Y CB -0.253 38.158 38.460 -0.081 0.000 1.252 226 Y HN 0.070 nan 8.280 nan 0.000 0.531 227 G N 1.445 110.284 108.800 0.065 0.000 2.321 227 G HA2 -0.279 3.673 3.960 -0.013 0.000 0.287 227 G HA3 -0.279 3.673 3.960 -0.013 0.000 0.287 227 G C -0.027 174.897 174.900 0.040 0.000 1.018 227 G CA 1.011 46.138 45.100 0.044 0.000 0.855 227 G HN 0.276 nan 8.290 nan 0.000 0.507 228 T N 0.106 114.692 114.554 0.053 0.000 2.841 228 T HA 0.426 4.768 4.350 -0.013 0.000 0.285 228 T C -0.258 174.494 174.700 0.087 0.000 0.991 228 T CA -0.684 61.444 62.100 0.048 0.000 0.966 228 T CB 1.451 70.308 68.868 -0.019 0.000 0.962 228 T HN 0.277 nan 8.240 nan 0.000 0.438 229 N N 3.871 122.616 118.700 0.074 0.000 2.408 229 N HA 0.274 5.006 4.740 -0.013 0.000 0.257 229 N C -1.854 173.726 175.510 0.116 0.000 1.064 229 N CA -2.241 50.853 53.050 0.072 0.000 0.952 229 N CB 1.592 40.106 38.487 0.045 0.000 1.093 229 N HN 0.145 nan 8.380 nan 0.000 0.490 230 P HA -0.109 nan 4.420 nan 0.000 0.218 230 P C 0.724 178.060 177.300 0.060 0.000 1.146 230 P CA 1.121 64.292 63.100 0.119 0.000 0.813 230 P CB 0.207 31.940 31.700 0.055 0.000 0.778 231 A N -0.124 122.719 122.820 0.038 0.000 2.019 231 A HA -0.189 4.123 4.320 -0.013 0.000 0.219 231 A C 1.701 179.299 177.584 0.023 0.000 1.164 231 A CA 1.754 53.801 52.037 0.016 0.000 0.644 231 A CB -1.118 17.887 19.000 0.009 0.000 0.805 231 A HN 0.108 nan 8.150 nan 0.000 0.449 232 D N -0.328 120.095 120.400 0.039 0.000 2.349 232 D HA 0.053 4.685 4.640 -0.013 0.000 0.224 232 D C 0.946 177.270 176.300 0.039 0.000 1.029 232 D CA 1.123 55.143 54.000 0.032 0.000 0.879 232 D CB 0.027 40.844 40.800 0.029 0.000 0.906 232 D HN 0.624 nan 8.370 nan 0.000 0.528 233 T N -3.366 111.226 114.554 0.063 0.000 2.883 233 T HA 0.363 4.705 4.350 -0.013 0.000 0.284 233 T C 1.000 175.727 174.700 0.046 0.000 1.041 233 T CA -0.753 61.395 62.100 0.080 0.000 1.007 233 T CB 2.072 71.070 68.868 0.217 0.000 1.220 233 T HN -0.344 nan 8.240 nan 0.000 0.552 234 K N -0.136 120.290 120.400 0.043 0.000 2.362 234 K HA 0.205 4.517 4.320 -0.013 0.000 0.200 234 K C 1.913 178.499 176.600 -0.023 0.000 1.046 234 K CA 0.653 56.945 56.287 0.008 0.000 0.952 234 K CB -0.410 32.094 32.500 0.007 0.000 0.753 234 K HN 0.437 nan 8.250 nan 0.000 0.466 235 L N 0.661 121.864 121.223 -0.034 0.000 2.201 235 L HA -0.147 4.185 4.340 -0.013 0.000 0.212 235 L C 0.844 177.630 176.870 -0.141 0.000 1.105 235 L CA 0.887 55.636 54.840 -0.151 0.000 0.775 235 L CB -0.364 41.489 42.059 -0.343 0.000 0.913 235 L HN 0.251 nan 8.230 nan 0.000 0.440 236 K N -0.920 119.434 120.400 -0.077 0.000 1.721 236 K HA -0.348 3.964 4.320 -0.013 0.000 0.121 236 K C 0.884 177.433 176.600 -0.085 0.000 1.152 236 K CA 1.597 57.848 56.287 -0.061 0.000 0.360 236 K CB -1.282 31.186 32.500 -0.054 0.000 0.626 236 K HN 0.288 nan 8.250 nan 0.000 0.878 237 A N 0.864 123.631 122.820 -0.089 0.000 2.500 237 A HA 0.144 4.456 4.320 -0.013 0.000 0.267 237 A C 0.543 178.042 177.584 -0.142 0.000 1.290 237 A CA 0.239 52.218 52.037 -0.097 0.000 0.928 237 A CB 0.192 19.154 19.000 -0.063 0.000 1.066 237 A HN 0.454 nan 8.150 nan 0.000 0.516 238 D N 0.437 120.727 120.400 -0.183 0.000 2.347 238 D HA 0.075 4.707 4.640 -0.013 0.000 0.215 238 D C 2.051 178.159 176.300 -0.320 0.000 0.976 238 D CA 1.024 54.902 54.000 -0.203 0.000 0.884 238 D CB 0.025 40.721 40.800 -0.174 0.000 0.915 238 D HN 0.435 nan 8.370 nan 0.000 0.526 239 A N 1.832 124.350 122.820 -0.503 0.000 1.883 239 A HA -0.140 4.172 4.320 -0.013 0.000 0.217 239 A C -0.158 176.990 177.584 -0.727 0.000 1.186 239 A CA 1.311 52.839 52.037 -0.848 0.000 0.624 239 A CB -1.481 16.456 19.000 -1.771 0.000 0.822 239 A HN 0.180 nan 8.150 nan 0.000 0.444 240 P HA -0.128 nan 4.420 nan 0.000 0.216 240 P C 1.736 178.927 177.300 -0.182 0.000 1.153 240 P CA 1.824 64.746 63.100 -0.295 0.000 0.858 240 P CB -0.373 31.355 31.700 0.046 0.000 0.789 241 G N -0.447 108.271 108.800 -0.135 0.000 2.418 241 G HA2 -0.211 3.741 3.960 -0.013 0.000 0.217 241 G HA3 -0.211 3.741 3.960 -0.013 0.000 0.217 241 G C 1.486 176.343 174.900 -0.073 0.000 1.158 241 G CA 0.545 45.608 45.100 -0.062 0.000 0.771 241 G HN 0.216 nan 8.290 nan 0.000 0.545 242 L N 0.043 121.168 121.223 -0.163 0.000 2.017 242 L HA -0.019 4.313 4.340 -0.013 0.000 0.208 242 L C 2.861 179.689 176.870 -0.070 0.000 1.073 242 L CA 0.855 55.615 54.840 -0.134 0.000 0.745 242 L CB -0.412 41.511 42.059 -0.226 0.000 0.894 242 L HN 0.183 nan 8.230 nan 0.000 0.432 243 I N -0.691 119.743 120.570 -0.228 0.000 2.252 243 I HA -0.246 3.916 4.170 -0.013 0.000 0.245 243 I C 2.528 178.717 176.117 0.120 0.000 1.102 243 I CA 1.354 62.580 61.300 -0.124 0.000 1.385 243 I CB -0.617 36.965 38.000 -0.698 0.000 1.064 243 I HN 0.242 nan 8.210 nan 0.000 0.414 244 T N 0.667 115.266 114.554 0.076 0.000 2.684 244 T HA -0.252 4.090 4.350 -0.013 0.000 0.267 244 T C 1.952 176.801 174.700 0.250 0.000 1.036 244 T CA 1.622 63.870 62.100 0.247 0.000 1.148 244 T CB -0.206 68.802 68.868 0.234 0.000 0.863 244 T HN 0.313 nan 8.240 nan 0.000 0.436 245 K N -0.561 119.969 120.400 0.216 0.000 2.026 245 K HA -0.161 4.151 4.320 -0.013 0.000 0.208 245 K C 2.207 179.033 176.600 0.376 0.000 1.048 245 K CA 1.441 57.889 56.287 0.269 0.000 0.929 245 K CB -0.288 32.309 32.500 0.162 0.000 0.713 245 K HN 0.452 nan 8.250 nan 0.000 0.439 246 W N 1.140 122.522 121.300 0.135 0.000 2.358 246 W HA -0.192 4.460 4.660 -0.015 0.000 0.303 246 W C 1.544 178.263 176.519 0.334 0.000 1.208 246 W CA 1.206 58.666 57.345 0.191 0.000 1.274 246 W CB -0.412 29.155 29.460 0.178 0.000 1.138 246 W HN -0.154 nan 8.180 nan 0.000 0.515 247 V N 1.262 121.301 119.914 0.208 0.000 2.343 247 V HA -0.305 3.807 4.120 -0.013 0.000 0.247 247 V C 2.296 178.482 176.094 0.154 0.000 1.051 247 V CA 1.888 64.219 62.300 0.051 0.000 1.036 247 V CB -1.271 30.638 31.823 0.143 0.000 0.654 247 V HN 0.301 nan 8.190 nan 0.000 0.451 248 L N -0.529 120.851 121.223 0.260 0.000 2.042 248 L HA -0.145 4.188 4.340 -0.013 0.000 0.210 248 L C 2.125 179.200 176.870 0.342 0.000 1.076 248 L CA 2.093 57.101 54.840 0.281 0.000 0.749 248 L CB -0.718 41.505 42.059 0.273 0.000 0.893 248 L HN 0.245 nan 8.230 nan 0.000 0.432 249 F N 0.031 120.083 119.950 0.170 0.000 2.269 249 F HA -0.152 4.366 4.527 -0.016 0.000 0.301 249 F C 2.437 178.373 175.800 0.227 0.000 1.082 249 F CA 1.226 59.360 58.000 0.224 0.000 1.360 249 F CB -0.677 38.421 39.000 0.163 0.000 1.041 249 F HN 0.284 nan 8.300 nan 0.000 0.512 250 N N -0.196 118.647 118.700 0.238 0.000 2.251 250 N HA 0.019 4.751 4.740 -0.013 0.000 0.181 250 N C 1.617 177.283 175.510 0.259 0.000 1.019 250 N CA 1.038 54.200 53.050 0.186 0.000 0.862 250 N CB 0.003 38.531 38.487 0.069 0.000 0.992 250 N HN 0.278 nan 8.380 nan 0.000 0.429 251 L N 0.546 121.910 121.223 0.236 0.000 2.693 251 L HA 0.126 4.458 4.340 -0.013 0.000 0.235 251 L C 1.770 178.723 176.870 0.139 0.000 1.127 251 L CA 0.009 54.993 54.840 0.240 0.000 0.914 251 L CB -0.313 41.889 42.059 0.238 0.000 1.193 251 L HN 0.197 nan 8.230 nan 0.000 0.502 252 H N -0.174 118.973 119.070 0.128 0.000 2.431 252 H HA -0.118 4.430 4.556 -0.013 0.000 0.297 252 H C -1.002 174.388 175.328 0.103 0.000 1.115 252 H CA 1.263 57.352 56.048 0.069 0.000 1.277 252 H CB -1.878 27.862 29.762 -0.037 0.000 1.372 252 H HN 0.164 nan 8.280 nan 0.000 0.516 253 P HA -0.062 nan 4.420 nan 0.000 0.225 253 P C 0.877 178.197 177.300 0.033 0.000 1.148 253 P CA 1.108 64.083 63.100 -0.208 0.000 0.779 253 P CB 0.073 31.326 31.700 -0.744 0.000 0.780 254 L N -2.645 118.672 121.223 0.156 0.000 2.616 254 L HA 0.200 4.532 4.340 -0.013 0.000 0.229 254 L C 0.756 177.931 176.870 0.509 0.000 1.110 254 L CA 0.065 55.107 54.840 0.337 0.000 0.884 254 L CB 0.007 42.258 42.059 0.321 0.000 1.115 254 L HN -0.072 nan 8.230 nan 0.000 0.481 255 L N -1.332 120.114 121.223 0.371 0.000 2.341 255 L HA 0.477 4.809 4.340 -0.013 0.000 0.267 255 L C -0.139 176.822 176.870 0.152 0.000 1.009 255 L CA -0.396 54.635 54.840 0.317 0.000 0.819 255 L CB 2.178 44.370 42.059 0.221 0.000 1.323 255 L HN -0.194 nan 8.230 nan 0.000 0.425 256 S N 0.564 116.339 115.700 0.125 0.000 2.501 256 S HA 0.458 4.920 4.470 -0.013 0.000 0.301 256 S C 0.829 175.469 174.600 0.067 0.000 1.096 256 S CA -0.688 57.525 58.200 0.023 0.000 1.063 256 S CB 1.049 64.266 63.200 0.028 0.000 1.042 256 S HN 0.476 nan 8.310 nan 0.000 0.494 257 I N 3.293 123.883 120.570 0.034 0.000 2.584 257 I HA 0.226 4.388 4.170 -0.013 0.000 0.255 257 I C 2.043 178.192 176.117 0.053 0.000 1.145 257 I CA 1.568 62.893 61.300 0.041 0.000 1.462 257 I CB -1.242 36.765 38.000 0.011 0.000 1.102 257 I HN 1.004 nan 8.210 nan 0.000 0.433 258 G N -0.277 108.562 108.800 0.065 0.000 2.421 258 G HA2 -0.140 3.812 3.960 -0.013 0.000 0.188 258 G HA3 -0.140 3.812 3.960 -0.013 0.000 0.188 258 G C 0.266 175.197 174.900 0.052 0.000 1.001 258 G CA -0.534 44.608 45.100 0.070 0.000 0.693 258 G HN 0.067 nan 8.290 nan 0.000 0.479 259 L N 1.994 123.232 121.223 0.025 0.000 2.483 259 L HA 0.332 4.664 4.340 -0.013 0.000 0.275 259 L C -1.486 175.366 176.870 -0.030 0.000 1.220 259 L CA -1.065 53.769 54.840 -0.011 0.000 0.833 259 L CB -0.358 41.678 42.059 -0.038 0.000 1.102 259 L HN -0.005 nan 8.230 nan 0.000 0.490 260 P HA 0.038 nan 4.420 nan 0.000 0.267 260 P C 0.519 177.667 177.300 -0.254 0.000 1.200 260 P CA -0.146 62.859 63.100 -0.157 0.000 0.772 260 P CB 0.293 31.913 31.700 -0.133 0.000 0.855 261 R N 2.463 122.661 120.500 -0.503 0.000 2.152 261 R HA -0.121 4.211 4.340 -0.013 0.000 0.232 261 R C 1.348 177.447 176.300 -0.335 0.000 1.117 261 R CA 2.054 57.751 56.100 -0.672 0.000 0.981 261 R CB -1.365 28.127 30.300 -1.346 0.000 0.870 261 R HN 0.358 nan 8.270 nan 0.000 0.451 262 V N -1.147 118.606 119.914 -0.268 0.000 2.594 262 V HA -0.121 3.991 4.120 -0.013 0.000 0.253 262 V C 2.076 178.114 176.094 -0.094 0.000 1.069 262 V CA 1.387 63.597 62.300 -0.151 0.000 1.082 262 V CB -0.451 31.296 31.823 -0.127 0.000 0.680 262 V HN 0.299 nan 8.190 nan 0.000 0.469 263 I N -0.114 120.391 120.570 -0.107 0.000 2.385 263 I HA -0.038 4.124 4.170 -0.013 0.000 0.244 263 I C 2.796 178.857 176.117 -0.093 0.000 1.089 263 I CA 1.289 62.541 61.300 -0.081 0.000 1.410 263 I CB -0.375 37.580 38.000 -0.075 0.000 1.117 263 I HN 0.212 nan 8.210 nan 0.000 0.429 264 E N 0.817 120.943 120.200 -0.125 0.000 2.085 264 E HA -0.240 4.102 4.350 -0.013 0.000 0.194 264 E C 2.109 178.582 176.600 -0.212 0.000 0.994 264 E CA 1.219 57.503 56.400 -0.194 0.000 0.801 264 E CB 0.065 29.667 29.700 -0.164 0.000 0.743 264 E HN 0.357 nan 8.360 nan 0.000 0.453 265 E N -0.320 119.856 120.200 -0.041 0.000 2.031 265 E HA -0.155 4.188 4.350 -0.013 0.000 0.193 265 E C -0.622 176.040 176.600 0.102 0.000 0.994 265 E CA 1.336 57.811 56.400 0.125 0.000 0.800 265 E CB -1.291 28.550 29.700 0.236 0.000 0.752 265 E HN 0.375 nan 8.360 nan 0.000 0.447 266 P HA -0.103 nan 4.420 nan 0.000 0.221 266 P C 1.781 179.139 177.300 0.096 0.000 1.150 266 P CA 0.853 64.027 63.100 0.123 0.000 0.800 266 P CB 0.045 31.806 31.700 0.102 0.000 0.787 267 L N 0.404 121.622 121.223 -0.008 0.000 2.127 267 L HA 0.075 4.407 4.340 -0.013 0.000 0.203 267 L C 2.136 178.933 176.870 -0.121 0.000 1.080 267 L CA 1.632 56.433 54.840 -0.066 0.000 0.768 267 L CB -0.721 41.276 42.059 -0.104 0.000 0.924 267 L HN -0.074 nan 8.230 nan 0.000 0.444 268 I N -6.255 114.217 120.570 -0.165 0.000 4.327 268 I HA 0.208 4.370 4.170 -0.013 0.000 0.331 268 I C 1.043 177.249 176.117 0.149 0.000 1.348 268 I CA 0.046 61.278 61.300 -0.115 0.000 1.152 268 I CB -0.156 37.729 38.000 -0.191 0.000 1.151 268 I HN 0.098 nan 8.210 nan 0.000 0.410 269 H N 0.303 119.422 119.070 0.081 0.000 2.755 269 H HA 0.306 4.854 4.556 -0.013 0.000 0.273 269 H C 1.051 176.395 175.328 0.026 0.000 1.055 269 H CA 0.347 56.423 56.048 0.046 0.000 1.191 269 H CB 0.920 30.702 29.762 0.032 0.000 1.536 269 H HN 0.241 nan 8.280 nan 0.000 0.529 270 T N -0.524 114.126 114.554 0.160 0.000 3.056 270 T HA 0.145 4.488 4.350 -0.013 0.000 0.243 270 T C -0.131 174.502 174.700 -0.113 0.000 0.995 270 T CA 0.402 62.499 62.100 -0.006 0.000 1.091 270 T CB 0.499 69.394 68.868 0.045 0.000 0.990 270 T HN -0.041 nan 8.240 nan 0.000 0.464 271 F N 0.989 121.049 119.950 0.183 0.000 2.603 271 F HA 0.572 5.095 4.527 -0.006 0.000 0.317 271 F C 0.202 176.099 175.800 0.162 0.000 1.066 271 F CA -1.198 56.898 58.000 0.161 0.000 0.941 271 F CB 1.563 40.619 39.000 0.094 0.000 1.291 271 F HN -0.220 nan 8.300 nan 0.000 0.472 272 S N 1.960 117.878 115.700 0.364 0.000 2.549 272 S HA 0.350 4.812 4.470 -0.013 0.000 0.279 272 S C -0.156 174.554 174.600 0.183 0.000 1.321 272 S CA -0.633 57.766 58.200 0.331 0.000 1.054 272 S CB 0.225 63.572 63.200 0.245 0.000 0.899 272 S HN 0.343 nan 8.310 nan 0.000 0.497 273 L N 4.947 126.194 121.223 0.039 0.000 2.456 273 L HA 0.217 4.549 4.340 -0.013 0.000 0.272 273 L C -1.774 175.133 176.870 0.063 0.000 1.189 273 L CA -1.588 53.094 54.840 -0.263 0.000 0.846 273 L CB -0.055 41.407 42.059 -0.995 0.000 1.111 273 L HN 0.388 nan 8.230 nan 0.000 0.475 274 P HA 0.151 nan 4.420 nan 0.000 0.276 274 P C -2.347 175.176 177.300 0.370 0.000 1.253 274 P CA -1.594 61.635 63.100 0.215 0.000 0.766 274 P CB 0.763 32.544 31.700 0.135 0.000 0.845 275 P HA -0.179 nan 4.420 nan 0.000 0.219 275 P C 1.487 178.844 177.300 0.096 0.000 1.146 275 P CA 1.587 64.822 63.100 0.225 0.000 0.808 275 P CB -0.271 31.512 31.700 0.139 0.000 0.779 276 A N -0.397 122.474 122.820 0.086 0.000 1.986 276 A HA -0.181 4.132 4.320 -0.013 0.000 0.220 276 A C 2.035 179.626 177.584 0.013 0.000 1.171 276 A CA 1.382 53.442 52.037 0.038 0.000 0.640 276 A CB -1.604 17.419 19.000 0.038 0.000 0.811 276 A HN 0.186 nan 8.150 nan 0.000 0.451 277 L N -1.203 120.041 121.223 0.035 0.000 2.552 277 L HA 0.018 4.350 4.340 -0.013 0.000 0.227 277 L C 1.765 178.493 176.870 -0.237 0.000 1.146 277 L CA 0.419 55.247 54.840 -0.019 0.000 0.858 277 L CB 0.144 42.305 42.059 0.170 0.000 0.969 277 L HN 0.310 nan 8.230 nan 0.000 0.451 278 V N -1.196 118.511 119.914 -0.344 0.000 3.432 278 V HA 0.021 4.133 4.120 -0.013 0.000 0.298 278 V C 1.959 178.015 176.094 -0.065 0.000 1.464 278 V CA 0.173 62.274 62.300 -0.332 0.000 1.046 278 V CB 0.405 31.846 31.823 -0.637 0.000 0.887 278 V HN 0.269 nan 8.190 nan 0.000 0.441 279 K N 0.849 121.228 120.400 -0.034 0.000 2.057 279 K HA -0.161 4.151 4.320 -0.013 0.000 0.207 279 K C 2.280 178.919 176.600 0.065 0.000 1.049 279 K CA 2.010 58.313 56.287 0.027 0.000 0.931 279 K CB -0.123 32.380 32.500 0.006 0.000 0.714 279 K HN 0.667 nan 8.250 nan 0.000 0.440 280 S N 0.703 116.417 115.700 0.023 0.000 2.382 280 S HA -0.153 4.309 4.470 -0.013 0.000 0.228 280 S C 1.470 176.081 174.600 0.018 0.000 1.027 280 S CA 1.509 59.722 58.200 0.022 0.000 0.991 280 S CB -0.339 62.862 63.200 0.003 0.000 0.823 280 S HN 0.262 nan 8.310 nan 0.000 0.469 281 D N 0.476 120.878 120.400 0.003 0.000 2.117 281 D HA -0.071 4.561 4.640 -0.013 0.000 0.197 281 D C 1.618 177.905 176.300 -0.021 0.000 0.987 281 D CA 1.329 55.317 54.000 -0.020 0.000 0.829 281 D CB -0.620 40.165 40.800 -0.025 0.000 0.961 281 D HN 0.615 nan 8.370 nan 0.000 0.460 282 Y N 1.365 121.597 120.300 -0.113 0.000 2.224 282 Y HA -0.208 4.334 4.550 -0.012 0.000 0.289 282 Y C 2.192 178.055 175.900 -0.061 0.000 1.146 282 Y CA 1.384 59.377 58.100 -0.179 0.000 1.182 282 Y CB 0.058 38.416 38.460 -0.170 0.000 0.983 282 Y HN -0.128 nan 8.280 nan 0.000 0.524 283 Q N 0.479 120.351 119.800 0.121 0.000 2.170 283 Q HA -0.182 4.150 4.340 -0.013 0.000 0.203 283 Q C 2.261 178.284 176.000 0.038 0.000 0.976 283 Q CA 1.584 57.444 55.803 0.096 0.000 0.858 283 Q CB -0.313 28.481 28.738 0.094 0.000 0.907 283 Q HN 0.579 nan 8.270 nan 0.000 0.433 284 R N -0.012 120.478 120.500 -0.017 0.000 2.081 284 R HA -0.055 4.277 4.340 -0.013 0.000 0.235 284 R C 2.502 178.772 176.300 -0.050 0.000 1.131 284 R CA 0.917 56.995 56.100 -0.036 0.000 0.960 284 R CB -0.351 29.906 30.300 -0.072 0.000 0.856 284 R HN 0.219 nan 8.270 nan 0.000 0.436 285 L N -0.743 120.400 121.223 -0.133 0.000 2.017 285 L HA -0.216 4.117 4.340 -0.013 0.000 0.208 285 L C 2.431 179.341 176.870 0.068 0.000 1.073 285 L CA 1.335 56.120 54.840 -0.091 0.000 0.745 285 L CB -0.619 41.266 42.059 -0.290 0.000 0.894 285 L HN 0.170 nan 8.230 nan 0.000 0.432 286 Y N 1.044 121.186 120.300 -0.263 0.000 2.128 286 Y HA -0.349 4.194 4.550 -0.012 0.000 0.284 286 Y C 2.706 178.572 175.900 -0.056 0.000 1.154 286 Y CA 2.173 60.144 58.100 -0.214 0.000 1.149 286 Y CB -0.176 38.124 38.460 -0.267 0.000 0.976 286 Y HN 0.223 nan 8.280 nan 0.000 0.505 287 E N -0.617 119.618 120.200 0.057 0.000 2.070 287 E HA -0.320 4.023 4.350 -0.013 0.000 0.197 287 E C 2.190 178.729 176.600 -0.102 0.000 1.004 287 E CA 1.673 58.066 56.400 -0.013 0.000 0.805 287 E CB -0.635 29.091 29.700 0.043 0.000 0.744 287 E HN 0.543 nan 8.360 nan 0.000 0.451 288 F N 0.170 120.003 119.950 -0.195 0.000 2.095 288 F HA -0.209 4.310 4.527 -0.013 0.000 0.298 288 F C 1.752 177.281 175.800 -0.453 0.000 1.104 288 F CA 1.685 59.505 58.000 -0.299 0.000 1.232 288 F CB -0.394 38.408 39.000 -0.329 0.000 0.987 288 F HN 0.028 nan 8.300 nan 0.000 0.475 289 F N -0.301 119.455 119.950 -0.323 0.000 2.146 289 F HA -0.139 4.380 4.527 -0.013 0.000 0.298 289 F C 2.183 177.619 175.800 -0.605 0.000 1.096 289 F CA 1.147 58.819 58.000 -0.547 0.000 1.275 289 F CB -1.007 37.742 39.000 -0.418 0.000 1.008 289 F HN 0.037 nan 8.300 nan 0.000 0.480 290 L N 0.235 121.187 121.223 -0.452 0.000 2.042 290 L HA -0.191 4.141 4.340 -0.013 0.000 0.210 290 L C 2.176 178.851 176.870 -0.325 0.000 1.076 290 L CA 1.929 56.511 54.840 -0.431 0.000 0.749 290 L CB -0.607 41.173 42.059 -0.466 0.000 0.893 290 L HN 0.031 nan 8.230 nan 0.000 0.432 291 E N -1.196 118.792 120.200 -0.352 0.000 2.299 291 E HA 0.020 4.362 4.350 -0.013 0.000 0.193 291 E C 2.121 178.499 176.600 -0.369 0.000 0.998 291 E CA 0.971 57.190 56.400 -0.302 0.000 0.851 291 E CB 0.127 29.678 29.700 -0.249 0.000 0.795 291 E HN 0.497 nan 8.360 nan 0.000 0.492 292 S N 0.347 115.696 115.700 -0.585 0.000 2.492 292 S HA 0.159 4.621 4.470 -0.013 0.000 0.218 292 S C 1.592 175.949 174.600 -0.404 0.000 1.016 292 S CA 0.389 58.219 58.200 -0.615 0.000 0.916 292 S CB 0.589 63.094 63.200 -1.158 0.000 0.791 292 S HN 0.233 nan 8.310 nan 0.000 0.513 293 A N 1.364 123.948 122.820 -0.394 0.000 2.462 293 A HA 0.584 4.896 4.320 -0.013 0.000 0.261 293 A C 1.829 179.384 177.584 -0.048 0.000 1.323 293 A CA 0.302 52.227 52.037 -0.187 0.000 0.913 293 A CB -0.803 18.047 19.000 -0.250 0.000 1.028 293 A HN 0.401 nan 8.150 nan 0.000 0.511 294 G N 0.564 109.321 108.800 -0.072 0.000 2.529 294 G HA2 -0.353 3.599 3.960 -0.013 0.000 0.219 294 G HA3 -0.353 3.599 3.960 -0.013 0.000 0.219 294 G C 1.377 176.283 174.900 0.010 0.000 1.177 294 G CA 1.262 46.337 45.100 -0.041 0.000 0.773 294 G HN 0.665 nan 8.290 nan 0.000 0.573 295 E N -0.046 120.187 120.200 0.054 0.000 2.077 295 E HA -0.133 4.209 4.350 -0.013 0.000 0.193 295 E C 2.514 179.201 176.600 0.146 0.000 0.989 295 E CA 0.970 57.429 56.400 0.099 0.000 0.800 295 E CB -0.105 29.670 29.700 0.124 0.000 0.746 295 E HN 0.380 nan 8.360 nan 0.000 0.452 296 I N 1.088 121.768 120.570 0.184 0.000 2.394 296 I HA -0.217 3.945 4.170 -0.013 0.000 0.251 296 I C 2.400 178.545 176.117 0.048 0.000 1.136 296 I CA 0.932 62.359 61.300 0.211 0.000 1.425 296 I CB -1.033 37.124 38.000 0.262 0.000 1.079 296 I HN 0.257 nan 8.210 nan 0.000 0.425 297 L N -0.057 121.174 121.223 0.014 0.000 2.201 297 L HA -0.119 4.213 4.340 -0.013 0.000 0.212 297 L C 2.611 179.445 176.870 -0.060 0.000 1.105 297 L CA 0.446 55.264 54.840 -0.037 0.000 0.775 297 L CB -0.456 41.572 42.059 -0.052 0.000 0.913 297 L HN 0.017 nan 8.230 nan 0.000 0.440 298 V N -0.044 119.837 119.914 -0.055 0.000 2.295 298 V HA -0.283 3.829 4.120 -0.013 0.000 0.246 298 V C 2.528 178.530 176.094 -0.152 0.000 1.049 298 V CA 2.028 64.281 62.300 -0.078 0.000 1.024 298 V CB -0.347 31.448 31.823 -0.048 0.000 0.648 298 V HN 0.432 nan 8.190 nan 0.000 0.447 299 E N 0.661 120.704 120.200 -0.262 0.000 2.106 299 E HA -0.152 4.190 4.350 -0.013 0.000 0.192 299 E C 2.125 178.561 176.600 -0.275 0.000 0.984 299 E CA 1.508 57.635 56.400 -0.455 0.000 0.806 299 E CB -0.497 28.540 29.700 -1.105 0.000 0.750 299 E HN 0.501 nan 8.360 nan 0.000 0.458 300 A N 0.529 123.242 122.820 -0.178 0.000 1.917 300 A HA -0.276 4.036 4.320 -0.013 0.000 0.219 300 A C 2.120 179.646 177.584 -0.096 0.000 1.182 300 A CA 2.157 54.125 52.037 -0.115 0.000 0.633 300 A CB -1.065 17.888 19.000 -0.078 0.000 0.819 300 A HN 0.435 nan 8.150 nan 0.000 0.448 301 D N -0.839 119.507 120.400 -0.090 0.000 2.097 301 D HA -0.140 4.492 4.640 -0.013 0.000 0.195 301 D C 2.006 178.264 176.300 -0.070 0.000 0.989 301 D CA 1.643 55.603 54.000 -0.067 0.000 0.827 301 D CB -0.045 40.720 40.800 -0.058 0.000 0.966 301 D HN 0.489 nan 8.370 nan 0.000 0.456 302 K N -0.319 120.022 120.400 -0.097 0.000 2.097 302 K HA -0.056 4.256 4.320 -0.013 0.000 0.206 302 K C 1.961 178.514 176.600 -0.079 0.000 1.049 302 K CA 0.624 56.856 56.287 -0.091 0.000 0.933 302 K CB -0.061 32.366 32.500 -0.121 0.000 0.717 302 K HN 0.261 nan 8.250 nan 0.000 0.442 303 L N 0.126 121.293 121.223 -0.094 0.000 2.552 303 L HA 0.033 4.365 4.340 -0.013 0.000 0.227 303 L C 0.783 177.624 176.870 -0.047 0.000 1.146 303 L CA 0.315 55.113 54.840 -0.070 0.000 0.858 303 L CB -0.279 41.730 42.059 -0.083 0.000 0.969 303 L HN 0.428 nan 8.230 nan 0.000 0.451 304 G N 1.344 110.118 108.800 -0.044 0.000 2.256 304 G HA2 -0.266 3.686 3.960 -0.013 0.000 0.272 304 G HA3 -0.266 3.686 3.960 -0.013 0.000 0.272 304 G C -0.175 174.711 174.900 -0.023 0.000 1.076 304 G CA -0.146 44.938 45.100 -0.027 0.000 0.882 304 G HN 0.302 nan 8.290 nan 0.000 0.497 305 I N 1.044 121.594 120.570 -0.034 0.000 2.474 305 I HA 0.465 4.627 4.170 -0.013 0.000 0.294 305 I C 1.052 177.155 176.117 -0.025 0.000 1.005 305 I CA -0.680 60.602 61.300 -0.031 0.000 1.113 305 I CB 1.964 39.933 38.000 -0.051 0.000 1.289 305 I HN 0.362 nan 8.210 nan 0.000 0.436 306 S N 5.352 121.048 115.700 -0.006 0.000 2.568 306 S HA 0.133 4.595 4.470 -0.013 0.000 0.282 306 S C 1.174 175.768 174.600 -0.010 0.000 1.338 306 S CA -0.301 57.905 58.200 0.010 0.000 1.045 306 S CB 1.127 64.360 63.200 0.055 0.000 0.873 306 S HN 0.799 nan 8.310 nan 0.000 0.516 307 R N 1.195 121.695 120.500 0.001 0.000 2.091 307 R HA -0.181 4.151 4.340 -0.013 0.000 0.238 307 R C 2.323 178.623 176.300 -0.001 0.000 1.136 307 R CA 2.015 58.107 56.100 -0.013 0.000 0.959 307 R CB -0.463 29.834 30.300 -0.005 0.000 0.856 307 R HN 0.965 nan 8.270 nan 0.000 0.437 308 E N 0.242 120.481 120.200 0.064 0.000 2.031 308 E HA -0.269 4.073 4.350 -0.013 0.000 0.193 308 E C 1.864 178.481 176.600 0.027 0.000 0.994 308 E CA 1.669 58.160 56.400 0.151 0.000 0.800 308 E CB -0.061 29.794 29.700 0.258 0.000 0.752 308 E HN 0.446 nan 8.360 nan 0.000 0.447 309 E N -0.164 119.929 120.200 -0.178 0.000 2.077 309 E HA -0.204 4.139 4.350 -0.013 0.000 0.193 309 E C 1.918 178.380 176.600 -0.230 0.000 0.989 309 E CA 1.085 57.172 56.400 -0.522 0.000 0.800 309 E CB -0.181 29.266 29.700 -0.421 0.000 0.746 309 E HN 0.361 nan 8.360 nan 0.000 0.452 310 A N 0.164 122.908 122.820 -0.126 0.000 1.902 310 A HA -0.183 4.129 4.320 -0.013 0.000 0.217 310 A C 2.390 179.918 177.584 -0.093 0.000 1.181 310 A CA 2.067 54.050 52.037 -0.091 0.000 0.623 310 A CB -0.988 17.969 19.000 -0.072 0.000 0.818 310 A HN 0.349 nan 8.150 nan 0.000 0.443 311 T N -0.756 113.723 114.554 -0.125 0.000 2.708 311 T HA -0.132 4.210 4.350 -0.013 0.000 0.266 311 T C 1.824 176.408 174.700 -0.194 0.000 1.037 311 T CA 1.466 63.426 62.100 -0.232 0.000 1.146 311 T CB -0.502 68.093 68.868 -0.454 0.000 0.865 311 T HN 0.601 nan 8.240 nan 0.000 0.435 312 H N 1.394 120.500 119.070 0.060 0.000 2.387 312 H HA 0.018 4.566 4.556 -0.013 0.000 0.299 312 H C 2.383 177.743 175.328 0.053 0.000 1.090 312 H CA 0.996 57.121 56.048 0.130 0.000 1.332 312 H CB -0.285 29.556 29.762 0.132 0.000 1.386 312 H HN 0.351 nan 8.280 nan 0.000 0.516 313 N N 0.682 119.433 118.700 0.085 0.000 2.188 313 N HA -0.086 4.647 4.740 -0.013 0.000 0.184 313 N C 2.183 177.725 175.510 0.055 0.000 1.018 313 N CA 0.483 53.571 53.050 0.064 0.000 0.858 313 N CB -0.003 38.476 38.487 -0.014 0.000 0.989 313 N HN 0.284 nan 8.380 nan 0.000 0.426 314 L N 1.089 122.289 121.223 -0.039 0.000 2.056 314 L HA -0.115 4.217 4.340 -0.013 0.000 0.207 314 L C 2.538 179.216 176.870 -0.321 0.000 1.078 314 L CA 0.627 55.434 54.840 -0.055 0.000 0.749 314 L CB -0.456 41.605 42.059 0.002 0.000 0.901 314 L HN 0.164 nan 8.230 nan 0.000 0.433 315 L N -0.869 119.948 121.223 -0.676 0.000 1.989 315 L HA -0.295 4.037 4.340 -0.013 0.000 0.211 315 L C 2.565 179.255 176.870 -0.300 0.000 1.071 315 L CA 1.671 55.838 54.840 -1.122 0.000 0.749 315 L CB -0.289 41.285 42.059 -0.808 0.000 0.890 315 L HN 0.107 nan 8.230 nan 0.000 0.431 316 F N 0.301 120.224 119.950 -0.045 0.000 2.102 316 F HA -0.216 4.302 4.527 -0.014 0.000 0.298 316 F C 2.409 178.388 175.800 0.299 0.000 1.105 316 F CA 1.638 59.804 58.000 0.276 0.000 1.239 316 F CB -0.333 38.836 39.000 0.280 0.000 0.991 316 F HN 0.167 nan 8.300 nan 0.000 0.474 317 A N -0.825 122.251 122.820 0.426 0.000 1.933 317 A HA -0.165 4.147 4.320 -0.013 0.000 0.218 317 A C 2.133 179.918 177.584 0.334 0.000 1.175 317 A CA 2.277 54.526 52.037 0.353 0.000 0.628 317 A CB -1.290 17.836 19.000 0.210 0.000 0.814 317 A HN 0.442 nan 8.150 nan 0.000 0.444 318 T N -1.303 113.443 114.554 0.319 0.000 2.809 318 T HA -0.104 4.238 4.350 -0.013 0.000 0.260 318 T C 1.917 176.899 174.700 0.471 0.000 1.039 318 T CA 1.510 63.894 62.100 0.474 0.000 1.141 318 T CB -0.456 68.823 68.868 0.686 0.000 0.869 318 T HN 0.572 nan 8.240 nan 0.000 0.437 319 C N 0.150 119.675 119.300 0.376 0.000 2.519 319 C HA 0.291 4.743 4.460 -0.013 0.000 0.281 319 C C 2.256 177.550 174.990 0.507 0.000 1.331 319 C CA -0.487 58.770 59.018 0.398 0.000 1.725 319 C CB -1.085 26.780 27.740 0.209 0.000 2.079 319 C HN 0.553 nan 8.230 nan 0.000 0.496 320 F N 2.091 122.162 119.950 0.202 0.000 2.138 320 F HA 0.039 4.558 4.527 -0.014 0.000 0.283 320 F C 2.134 177.989 175.800 0.091 0.000 1.100 320 F CA 1.727 59.727 58.000 0.000 0.000 1.189 320 F CB -0.516 38.005 39.000 -0.798 0.000 1.060 320 F HN 0.137 nan 8.300 nan 0.000 0.492 321 N N -0.604 118.364 118.700 0.447 0.000 2.039 321 N HA -0.164 4.568 4.740 -0.013 0.000 0.193 321 N C 1.532 177.235 175.510 0.321 0.000 1.044 321 N CA 2.369 55.671 53.050 0.420 0.000 0.847 321 N CB -0.427 38.322 38.487 0.437 0.000 1.030 321 N HN 0.252 nan 8.380 nan 0.000 0.422 322 T N -0.700 114.066 114.554 0.355 0.000 2.706 322 T HA -0.114 4.228 4.350 -0.013 0.000 0.255 322 T C 1.375 176.257 174.700 0.303 0.000 1.048 322 T CA 0.758 63.065 62.100 0.345 0.000 1.153 322 T CB -0.631 68.471 68.868 0.390 0.000 0.865 322 T HN 0.400 nan 8.240 nan 0.000 0.414 323 W N 1.998 123.400 121.300 0.171 0.000 2.358 323 W HA -0.007 4.645 4.660 -0.013 0.000 0.303 323 W C 2.421 178.967 176.519 0.045 0.000 1.208 323 W CA 1.332 58.752 57.345 0.125 0.000 1.274 323 W CB -0.730 28.865 29.460 0.225 0.000 1.138 323 W HN 0.294 nan 8.180 nan 0.000 0.515 324 G N 0.110 109.089 108.800 0.298 0.000 2.418 324 G HA2 -0.215 3.737 3.960 -0.013 0.000 0.217 324 G HA3 -0.215 3.737 3.960 -0.013 0.000 0.217 324 G C 1.663 176.477 174.900 -0.144 0.000 1.158 324 G CA 1.105 46.195 45.100 -0.017 0.000 0.771 324 G HN 0.498 nan 8.290 nan 0.000 0.545 325 G N 0.633 109.414 108.800 -0.032 0.000 2.422 325 G HA2 -0.164 3.788 3.960 -0.013 0.000 0.218 325 G HA3 -0.164 3.788 3.960 -0.013 0.000 0.218 325 G C 1.889 176.721 174.900 -0.113 0.000 1.146 325 G CA 0.911 46.007 45.100 -0.008 0.000 0.769 325 G HN 0.420 nan 8.290 nan 0.000 0.547 326 M N 0.052 119.521 119.600 -0.220 0.000 2.229 326 M HA 0.020 4.493 4.480 -0.013 0.000 0.264 326 M C 2.443 178.458 176.300 -0.474 0.000 1.063 326 M CA 1.348 56.355 55.300 -0.489 0.000 1.114 326 M CB -0.139 32.073 32.600 -0.646 0.000 1.387 326 M HN 0.209 nan 8.290 nan 0.000 0.420 327 K N 1.170 121.266 120.400 -0.507 0.000 2.097 327 K HA -0.137 4.175 4.320 -0.013 0.000 0.206 327 K C 1.543 178.016 176.600 -0.211 0.000 1.049 327 K CA 1.298 57.291 56.287 -0.490 0.000 0.933 327 K CB -0.040 32.017 32.500 -0.739 0.000 0.717 327 K HN 0.303 nan 8.250 nan 0.000 0.442 328 I N 0.419 120.904 120.570 -0.141 0.000 2.235 328 I HA -0.209 3.953 4.170 -0.013 0.000 0.241 328 I C 2.235 178.370 176.117 0.031 0.000 1.085 328 I CA 0.374 61.659 61.300 -0.025 0.000 1.378 328 I CB -0.212 37.794 38.000 0.009 0.000 1.076 328 I HN 0.163 nan 8.210 nan 0.000 0.415 329 L N 0.375 121.611 121.223 0.021 0.000 2.027 329 L HA -0.165 4.167 4.340 -0.013 0.000 0.206 329 L C 2.280 179.301 176.870 0.251 0.000 1.074 329 L CA 1.991 56.896 54.840 0.108 0.000 0.745 329 L CB -0.683 41.420 42.059 0.074 0.000 0.898 329 L HN 0.004 nan 8.230 nan 0.000 0.433 330 F N 0.308 120.210 119.950 -0.080 0.000 2.102 330 F HA -0.041 4.478 4.527 -0.013 0.000 0.298 330 F C -0.159 175.676 175.800 0.060 0.000 1.105 330 F CA 0.961 58.893 58.000 -0.114 0.000 1.239 330 F CB -2.594 36.188 39.000 -0.363 0.000 0.991 330 F HN 0.189 nan 8.300 nan 0.000 0.474 331 P HA -0.129 nan 4.420 nan 0.000 0.217 331 P C 1.050 178.383 177.300 0.055 0.000 1.150 331 P CA 1.713 64.914 63.100 0.168 0.000 0.832 331 P CB -0.212 31.628 31.700 0.232 0.000 0.787 332 N N -1.154 117.602 118.700 0.094 0.000 2.166 332 N HA -0.098 4.634 4.740 -0.013 0.000 0.186 332 N C 1.741 177.281 175.510 0.050 0.000 1.019 332 N CA 1.010 54.103 53.050 0.071 0.000 0.856 332 N CB -0.351 38.196 38.487 0.100 0.000 0.993 332 N HN 0.119 nan 8.380 nan 0.000 0.426 333 M N 0.337 119.993 119.600 0.094 0.000 2.086 333 M HA -0.141 4.331 4.480 -0.013 0.000 0.261 333 M C 2.148 178.475 176.300 0.044 0.000 1.067 333 M CA 1.200 56.557 55.300 0.094 0.000 1.116 333 M CB -0.225 32.476 32.600 0.168 0.000 1.348 333 M HN 0.009 nan 8.290 nan 0.000 0.407 334 V N 0.701 120.615 119.914 -0.001 0.000 2.332 334 V HA -0.310 3.802 4.120 -0.013 0.000 0.248 334 V C 2.350 178.431 176.094 -0.022 0.000 1.055 334 V CA 2.026 64.259 62.300 -0.113 0.000 1.038 334 V CB -0.855 30.671 31.823 -0.494 0.000 0.651 334 V HN 0.487 nan 8.190 nan 0.000 0.450 335 K N -0.140 120.217 120.400 -0.072 0.000 2.009 335 K HA -0.215 4.098 4.320 -0.013 0.000 0.210 335 K C 2.454 178.979 176.600 -0.126 0.000 1.049 335 K CA 1.455 57.701 56.287 -0.068 0.000 0.929 335 K CB -0.090 32.378 32.500 -0.054 0.000 0.714 335 K HN 0.244 nan 8.250 nan 0.000 0.440 336 R N 0.566 120.930 120.500 -0.225 0.000 2.073 336 R HA -0.015 4.317 4.340 -0.013 0.000 0.229 336 R C 2.389 178.322 176.300 -0.611 0.000 1.120 336 R CA 1.129 56.877 56.100 -0.588 0.000 0.967 336 R CB -0.673 29.113 30.300 -0.857 0.000 0.862 336 R HN 0.366 nan 8.270 nan 0.000 0.436 337 I N 0.242 120.672 120.570 -0.235 0.000 2.226 337 I HA -0.160 4.002 4.170 -0.013 0.000 0.245 337 I C 2.501 178.707 176.117 0.150 0.000 1.100 337 I CA 1.481 62.800 61.300 0.032 0.000 1.374 337 I CB -0.768 37.379 38.000 0.244 0.000 1.057 337 I HN 0.224 nan 8.210 nan 0.000 0.413 338 G N 0.897 109.803 108.800 0.176 0.000 2.446 338 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.217 338 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.217 338 G C 1.801 176.664 174.900 -0.061 0.000 1.168 338 G CA 0.583 45.738 45.100 0.090 0.000 0.771 338 G HN 0.310 nan 8.290 nan 0.000 0.551 339 R N 0.461 120.888 120.500 -0.122 0.000 2.189 339 R HA 0.102 4.434 4.340 -0.013 0.000 0.223 339 R C 2.878 179.053 176.300 -0.207 0.000 1.092 339 R CA 0.760 56.753 56.100 -0.179 0.000 0.989 339 R CB -0.241 29.936 30.300 -0.204 0.000 0.876 339 R HN 0.361 nan 8.270 nan 0.000 0.457 340 A N 0.978 123.678 122.820 -0.200 0.000 2.067 340 A HA 0.125 4.437 4.320 -0.013 0.000 0.219 340 A C 1.024 178.473 177.584 -0.226 0.000 1.158 340 A CA 1.163 53.122 52.037 -0.130 0.000 0.661 340 A CB -0.328 18.684 19.000 0.020 0.000 0.801 340 A HN 0.464 nan 8.150 nan 0.000 0.452 341 G N -2.868 105.678 108.800 -0.422 0.000 2.662 341 G HA2 -0.152 3.800 3.960 -0.013 0.000 0.686 341 G HA3 -0.152 3.800 3.960 -0.013 0.000 0.686 341 G C 0.026 174.455 174.900 -0.785 0.000 1.271 341 G CA 0.050 44.807 45.100 -0.572 0.000 0.816 341 G HN 0.558 nan 8.290 nan 0.000 0.608 342 H N 0.091 118.810 119.070 -0.586 0.000 2.457 342 H HA -0.072 4.476 4.556 -0.013 0.000 0.294 342 H C 2.681 177.850 175.328 -0.266 0.000 1.064 342 H CA 1.402 57.173 56.048 -0.463 0.000 1.330 342 H CB 0.259 29.892 29.762 -0.215 0.000 1.395 342 H HN 0.361 nan 8.280 nan 0.000 0.541 343 Q N 0.522 120.255 119.800 -0.113 0.000 2.079 343 Q HA -0.099 4.233 4.340 -0.013 0.000 0.200 343 Q C 2.675 178.616 176.000 -0.098 0.000 0.974 343 Q CA 0.826 56.580 55.803 -0.082 0.000 0.840 343 Q CB -0.344 28.347 28.738 -0.079 0.000 0.898 343 Q HN 0.359 nan 8.270 nan 0.000 0.430 344 V N 0.726 120.561 119.914 -0.133 0.000 2.343 344 V HA -0.276 3.836 4.120 -0.013 0.000 0.247 344 V C 2.052 178.072 176.094 -0.123 0.000 1.051 344 V CA 1.905 64.142 62.300 -0.105 0.000 1.036 344 V CB -0.749 31.038 31.823 -0.060 0.000 0.654 344 V HN 0.473 nan 8.190 nan 0.000 0.451 345 H N 0.032 118.955 119.070 -0.246 0.000 2.319 345 H HA -0.162 4.386 4.556 -0.013 0.000 0.299 345 H C 2.359 177.461 175.328 -0.377 0.000 1.092 345 H CA 1.453 57.259 56.048 -0.404 0.000 1.302 345 H CB -0.025 29.701 29.762 -0.060 0.000 1.373 345 H HN 0.404 nan 8.280 nan 0.000 0.497 346 N N 0.823 119.499 118.700 -0.040 0.000 2.166 346 N HA -0.109 4.623 4.740 -0.013 0.000 0.186 346 N C 1.905 177.352 175.510 -0.104 0.000 1.019 346 N CA 0.924 53.943 53.050 -0.052 0.000 0.856 346 N CB -0.238 38.234 38.487 -0.025 0.000 0.993 346 N HN 0.354 nan 8.380 nan 0.000 0.426 347 R N 0.318 120.742 120.500 -0.126 0.000 2.075 347 R HA 0.054 4.386 4.340 -0.013 0.000 0.232 347 R C 2.241 178.439 176.300 -0.169 0.000 1.126 347 R CA 0.700 56.728 56.100 -0.121 0.000 0.963 347 R CB -0.359 29.880 30.300 -0.101 0.000 0.858 347 R HN 0.193 nan 8.270 nan 0.000 0.435 348 L N 0.090 121.133 121.223 -0.301 0.000 2.017 348 L HA -0.170 4.162 4.340 -0.013 0.000 0.208 348 L C 2.685 179.391 176.870 -0.273 0.000 1.073 348 L CA 1.321 55.929 54.840 -0.386 0.000 0.745 348 L CB -0.572 40.992 42.059 -0.825 0.000 0.894 348 L HN 0.253 nan 8.230 nan 0.000 0.432 349 A N -0.069 122.591 122.820 -0.267 0.000 1.883 349 A HA -0.267 4.045 4.320 -0.013 0.000 0.217 349 A C 2.146 179.708 177.584 -0.037 0.000 1.186 349 A CA 2.003 54.019 52.037 -0.036 0.000 0.624 349 A CB -0.556 18.469 19.000 0.043 0.000 0.822 349 A HN 0.459 nan 8.150 nan 0.000 0.444 350 E N -0.789 119.376 120.200 -0.059 0.000 2.058 350 E HA -0.230 4.112 4.350 -0.013 0.000 0.194 350 E C 2.122 178.698 176.600 -0.040 0.000 0.997 350 E CA 1.396 57.771 56.400 -0.042 0.000 0.801 350 E CB -0.145 29.529 29.700 -0.044 0.000 0.746 350 E HN 0.831 nan 8.360 nan 0.000 0.450 351 E N 0.745 120.912 120.200 -0.054 0.000 2.047 351 E HA -0.203 4.139 4.350 -0.013 0.000 0.191 351 E C 2.102 178.683 176.600 -0.031 0.000 0.987 351 E CA 1.001 57.375 56.400 -0.043 0.000 0.799 351 E CB -0.057 29.611 29.700 -0.053 0.000 0.752 351 E HN 0.207 nan 8.360 nan 0.000 0.449 352 I N 0.580 121.130 120.570 -0.033 0.000 2.179 352 I HA -0.268 3.894 4.170 -0.013 0.000 0.242 352 I C 2.755 178.864 176.117 -0.012 0.000 1.088 352 I CA 1.264 62.554 61.300 -0.017 0.000 1.357 352 I CB -0.183 37.818 38.000 0.003 0.000 1.051 352 I HN 0.067 nan 8.210 nan 0.000 0.409 353 R N 0.397 120.889 120.500 -0.013 0.000 2.092 353 R HA -0.121 4.211 4.340 -0.013 0.000 0.231 353 R C 2.548 178.840 176.300 -0.013 0.000 1.119 353 R CA 1.719 57.811 56.100 -0.014 0.000 0.970 353 R CB -0.441 29.849 30.300 -0.016 0.000 0.864 353 R HN 0.464 nan 8.270 nan 0.000 0.440 354 S N 0.277 115.969 115.700 -0.015 0.000 2.383 354 S HA -0.066 4.396 4.470 -0.013 0.000 0.227 354 S C 2.132 176.727 174.600 -0.009 0.000 1.026 354 S CA 0.986 59.178 58.200 -0.012 0.000 0.981 354 S CB -0.390 62.801 63.200 -0.015 0.000 0.818 354 S HN 0.041 nan 8.310 nan 0.000 0.472 355 V N 2.233 122.142 119.914 -0.008 0.000 2.307 355 V HA -0.086 4.026 4.120 -0.013 0.000 0.245 355 V C 2.479 178.573 176.094 0.001 0.000 1.045 355 V CA 1.823 64.120 62.300 -0.003 0.000 1.024 355 V CB -0.707 31.114 31.823 -0.003 0.000 0.651 355 V HN 0.491 nan 8.190 nan 0.000 0.449 356 I N -0.162 120.408 120.570 0.001 0.000 2.286 356 I HA -0.271 3.891 4.170 -0.013 0.000 0.248 356 I C 2.565 178.684 176.117 0.003 0.000 1.115 356 I CA 1.731 63.034 61.300 0.006 0.000 1.392 356 I CB -0.406 37.597 38.000 0.005 0.000 1.065 356 I HN 0.282 nan 8.210 nan 0.000 0.418 357 K N 1.047 121.446 120.400 -0.002 0.000 2.057 357 K HA -0.210 4.102 4.320 -0.013 0.000 0.207 357 K C 2.317 178.915 176.600 -0.002 0.000 1.049 357 K CA 1.880 58.165 56.287 -0.003 0.000 0.931 357 K CB -0.093 32.403 32.500 -0.007 0.000 0.714 357 K HN 0.354 nan 8.250 nan 0.000 0.440 358 S N 0.107 115.806 115.700 -0.002 0.000 2.442 358 S HA -0.124 4.338 4.470 -0.013 0.000 0.236 358 S C 1.399 175.999 174.600 0.000 0.000 1.007 358 S CA 1.077 59.276 58.200 -0.001 0.000 0.965 358 S CB -0.249 62.950 63.200 -0.001 0.000 0.773 358 S HN 0.342 nan 8.310 nan 0.000 0.504 359 N N 0.673 119.374 118.700 0.002 0.000 2.295 359 N HA 0.188 4.920 4.740 -0.013 0.000 0.221 359 N C 0.776 176.288 175.510 0.003 0.000 1.129 359 N CA 0.508 53.560 53.050 0.003 0.000 0.836 359 N CB 0.016 38.508 38.487 0.008 0.000 1.040 359 N HN 0.651 nan 8.380 nan 0.000 0.494 360 G N 0.359 109.159 108.800 0.001 0.000 2.179 360 G HA2 -0.301 3.651 3.960 -0.013 0.000 0.257 360 G HA3 -0.301 3.651 3.960 -0.013 0.000 0.257 360 G C 0.858 175.760 174.900 0.004 0.000 1.010 360 G CA 0.348 45.449 45.100 0.001 0.000 0.736 360 G HN 0.636 nan 8.290 nan 0.000 0.513 361 G N -1.606 107.197 108.800 0.006 0.000 2.184 361 G HA2 -0.253 3.699 3.960 -0.013 0.000 0.264 361 G HA3 -0.253 3.699 3.960 -0.013 0.000 0.264 361 G C 0.070 174.981 174.900 0.018 0.000 0.975 361 G CA 0.790 45.895 45.100 0.009 0.000 0.642 361 G HN 0.950 nan 8.290 nan 0.000 0.536 362 E N 0.021 120.232 120.200 0.018 0.000 2.130 362 E HA 0.435 4.777 4.350 -0.013 0.000 0.284 362 E C -0.079 176.546 176.600 0.041 0.000 1.018 362 E CA -0.787 55.628 56.400 0.024 0.000 0.817 362 E CB 1.749 31.452 29.700 0.005 0.000 1.078 362 E HN 0.285 nan 8.360 nan 0.000 0.396 363 L N 4.112 125.386 121.223 0.084 0.000 2.278 363 L HA 0.232 4.564 4.340 -0.013 0.000 0.287 363 L C -0.014 176.956 176.870 0.166 0.000 1.072 363 L CA 0.280 55.209 54.840 0.149 0.000 0.819 363 L CB 0.559 42.737 42.059 0.198 0.000 1.176 363 L HN 0.520 nan 8.230 nan 0.000 0.435 364 T N 1.219 115.839 114.554 0.109 0.000 2.865 364 T HA 0.330 4.672 4.350 -0.013 0.000 0.294 364 T C 0.821 175.556 174.700 0.058 0.000 1.119 364 T CA -0.716 61.331 62.100 -0.087 0.000 1.007 364 T CB 1.082 69.886 68.868 -0.106 0.000 1.225 364 T HN 0.522 nan 8.240 nan 0.000 0.515 365 M N 1.363 120.929 119.600 -0.057 0.000 2.108 365 M HA 0.143 4.615 4.480 -0.013 0.000 0.261 365 M C 2.211 178.547 176.300 0.060 0.000 1.066 365 M CA 2.454 57.813 55.300 0.098 0.000 1.107 365 M CB -1.073 31.550 32.600 0.038 0.000 1.356 365 M HN 0.929 nan 8.290 nan 0.000 0.406 366 G N -1.202 107.606 108.800 0.014 0.000 2.408 366 G HA2 -0.090 3.862 3.960 -0.013 0.000 0.217 366 G HA3 -0.090 3.862 3.960 -0.013 0.000 0.217 366 G C 1.549 176.463 174.900 0.023 0.000 1.150 366 G CA 0.850 45.958 45.100 0.014 0.000 0.776 366 G HN 0.628 nan 8.290 nan 0.000 0.542 367 A N 0.940 123.777 122.820 0.029 0.000 1.902 367 A HA 0.018 4.331 4.320 -0.013 0.000 0.217 367 A C 2.371 179.974 177.584 0.033 0.000 1.181 367 A CA 1.262 53.318 52.037 0.031 0.000 0.623 367 A CB -0.364 18.660 19.000 0.039 0.000 0.818 367 A HN 0.382 nan 8.150 nan 0.000 0.443 368 I N -0.284 120.317 120.570 0.052 0.000 2.286 368 I HA -0.215 3.947 4.170 -0.013 0.000 0.248 368 I C 2.169 178.293 176.117 0.012 0.000 1.115 368 I CA 1.135 62.450 61.300 0.025 0.000 1.392 368 I CB -0.387 37.632 38.000 0.033 0.000 1.065 368 I HN 0.269 nan 8.210 nan 0.000 0.418 369 E N 1.088 121.304 120.200 0.025 0.000 2.265 369 E HA -0.191 4.151 4.350 -0.013 0.000 0.196 369 E C 1.923 178.536 176.600 0.022 0.000 0.996 369 E CA 0.994 57.410 56.400 0.026 0.000 0.832 369 E CB -0.157 29.563 29.700 0.032 0.000 0.756 369 E HN 0.491 nan 8.360 nan 0.000 0.491 370 K N -0.243 120.167 120.400 0.016 0.000 2.432 370 K HA 0.125 4.437 4.320 -0.013 0.000 0.196 370 K C 0.719 177.322 176.600 0.006 0.000 1.038 370 K CA 0.177 56.471 56.287 0.012 0.000 0.986 370 K CB 0.112 32.618 32.500 0.009 0.000 0.782 370 K HN 0.071 nan 8.250 nan 0.000 0.485 371 M N 1.506 121.106 119.600 -0.001 0.000 3.213 371 M HA 0.065 4.537 4.480 -0.013 0.000 0.275 371 M C 0.346 176.641 176.300 -0.008 0.000 1.424 371 M CA 0.133 55.426 55.300 -0.012 0.000 1.561 371 M CB 0.389 32.974 32.600 -0.026 0.000 1.109 371 M HN 0.054 nan 8.290 nan 0.000 0.552 372 E N 0.915 121.119 120.200 0.006 0.000 2.051 372 E HA -0.211 4.131 4.350 -0.013 0.000 0.192 372 E C 1.782 178.398 176.600 0.026 0.000 0.991 372 E CA 1.143 57.559 56.400 0.027 0.000 0.799 372 E CB 0.069 29.787 29.700 0.030 0.000 0.748 372 E HN 0.554 nan 8.360 nan 0.000 0.449 373 L N 1.097 122.320 121.223 0.001 0.000 2.093 373 L HA -0.133 4.199 4.340 -0.013 0.000 0.208 373 L C 2.223 179.084 176.870 -0.014 0.000 1.085 373 L CA 1.835 56.670 54.840 -0.008 0.000 0.755 373 L CB -0.657 41.379 42.059 -0.038 0.000 0.904 373 L HN 0.028 nan 8.230 nan 0.000 0.435 374 T N -0.311 114.222 114.554 -0.034 0.000 2.708 374 T HA -0.205 4.137 4.350 -0.013 0.000 0.266 374 T C 1.869 176.524 174.700 -0.075 0.000 1.037 374 T CA 1.786 63.856 62.100 -0.049 0.000 1.146 374 T CB -0.171 68.662 68.868 -0.057 0.000 0.865 374 T HN 0.351 nan 8.240 nan 0.000 0.435 375 K N 0.959 121.310 120.400 -0.082 0.000 2.063 375 K HA -0.082 4.231 4.320 -0.013 0.000 0.208 375 K C 2.769 179.290 176.600 -0.132 0.000 1.048 375 K CA 1.435 57.615 56.287 -0.178 0.000 0.928 375 K CB -0.327 32.126 32.500 -0.079 0.000 0.713 375 K HN 0.212 nan 8.250 nan 0.000 0.442 376 S N 0.650 116.399 115.700 0.081 0.000 2.368 376 S HA -0.096 4.366 4.470 -0.013 0.000 0.224 376 S C 2.055 176.770 174.600 0.192 0.000 1.029 376 S CA 0.886 59.246 58.200 0.267 0.000 0.988 376 S CB -0.137 63.194 63.200 0.219 0.000 0.838 376 S HN 0.079 nan 8.310 nan 0.000 0.462 377 V N 1.519 121.474 119.914 0.068 0.000 2.332 377 V HA -0.130 3.982 4.120 -0.013 0.000 0.248 377 V C 2.478 178.635 176.094 0.105 0.000 1.055 377 V CA 1.828 64.173 62.300 0.076 0.000 1.038 377 V CB -0.612 31.269 31.823 0.097 0.000 0.651 377 V HN 0.428 nan 8.190 nan 0.000 0.450 378 V N -1.200 118.710 119.914 -0.007 0.000 2.295 378 V HA -0.261 3.851 4.120 -0.013 0.000 0.246 378 V C 2.221 178.296 176.094 -0.031 0.000 1.049 378 V CA 2.022 64.279 62.300 -0.072 0.000 1.024 378 V CB -0.767 30.912 31.823 -0.239 0.000 0.648 378 V HN 0.519 nan 8.190 nan 0.000 0.447 379 Y N 0.530 120.809 120.300 -0.035 0.000 2.224 379 Y HA -0.193 4.349 4.550 -0.013 0.000 0.289 379 Y C 2.538 178.440 175.900 0.003 0.000 1.146 379 Y CA 1.620 59.628 58.100 -0.153 0.000 1.182 379 Y CB -0.574 37.575 38.460 -0.519 0.000 0.983 379 Y HN 0.321 nan 8.280 nan 0.000 0.524 380 E N -0.586 119.797 120.200 0.305 0.000 2.150 380 E HA -0.135 4.207 4.350 -0.013 0.000 0.193 380 E C 2.122 178.869 176.600 0.245 0.000 0.985 380 E CA 1.265 57.777 56.400 0.187 0.000 0.814 380 E CB -0.487 29.037 29.700 -0.293 0.000 0.752 380 E HN 0.401 nan 8.360 nan 0.000 0.466 381 C N -0.073 119.436 119.300 0.349 0.000 2.429 381 C HA -0.045 4.407 4.460 -0.013 0.000 0.277 381 C C 2.540 177.696 174.990 0.278 0.000 1.262 381 C CA 0.618 59.889 59.018 0.422 0.000 1.733 381 C CB -1.058 26.847 27.740 0.275 0.000 2.010 381 C HN 0.448 nan 8.230 nan 0.000 0.483 382 L N 0.200 121.527 121.223 0.173 0.000 2.156 382 L HA -0.097 4.236 4.340 -0.013 0.000 0.208 382 L C 2.870 179.862 176.870 0.203 0.000 1.095 382 L CA 1.244 56.159 54.840 0.126 0.000 0.770 382 L CB -0.689 41.371 42.059 0.002 0.000 0.914 382 L HN 0.346 nan 8.230 nan 0.000 0.439 383 R N -0.098 120.525 120.500 0.206 0.000 2.062 383 R HA -0.174 4.158 4.340 -0.013 0.000 0.229 383 R C 2.392 178.758 176.300 0.110 0.000 1.128 383 R CA 1.506 57.688 56.100 0.136 0.000 0.960 383 R CB -0.298 30.058 30.300 0.094 0.000 0.855 383 R HN 0.213 nan 8.270 nan 0.000 0.432 384 F N 0.930 120.924 119.950 0.073 0.000 2.186 384 F HA -0.036 4.483 4.527 -0.013 0.000 0.299 384 F C 0.650 176.505 175.800 0.091 0.000 1.090 384 F CA 1.175 59.231 58.000 0.093 0.000 1.307 384 F CB 0.362 39.516 39.000 0.256 0.000 1.019 384 F HN 0.027 nan 8.300 nan 0.000 0.489 385 E N 0.693 121.065 120.200 0.286 0.000 3.132 385 E HA 0.254 4.596 4.350 -0.013 0.000 0.241 385 E C -2.590 174.095 176.600 0.143 0.000 1.196 385 E CA -2.523 53.991 56.400 0.191 0.000 0.869 385 E CB 0.658 30.537 29.700 0.297 0.000 1.387 385 E HN -0.051 nan 8.360 nan 0.000 0.393 386 P HA -0.029 nan 4.420 nan 0.000 0.261 386 P C -2.104 175.279 177.300 0.139 0.000 1.183 386 P CA -0.785 62.394 63.100 0.131 0.000 0.761 386 P CB 0.519 32.254 31.700 0.059 0.000 0.785 387 P HA -0.085 nan 4.420 nan 0.000 0.218 387 P C -0.029 177.372 177.300 0.168 0.000 1.149 387 P CA 1.248 64.436 63.100 0.148 0.000 0.817 387 P CB 0.287 32.062 31.700 0.125 0.000 0.785 388 V N 0.773 120.814 119.914 0.213 0.000 2.378 388 V HA 0.147 4.259 4.120 -0.013 0.000 0.288 388 V C 1.545 177.757 176.094 0.197 0.000 1.016 388 V CA 0.003 62.435 62.300 0.220 0.000 0.840 388 V CB 0.963 32.939 31.823 0.255 0.000 0.994 388 V HN 0.091 nan 8.190 nan 0.000 0.431 389 T N 1.170 115.839 114.554 0.192 0.000 3.067 389 T HA 0.227 4.569 4.350 -0.013 0.000 0.257 389 T C 0.712 175.516 174.700 0.175 0.000 1.105 389 T CA 0.663 62.821 62.100 0.097 0.000 1.104 389 T CB 0.279 69.210 68.868 0.106 0.000 0.925 389 T HN 0.765 nan 8.240 nan 0.000 0.498 390 A N 1.250 124.254 122.820 0.307 0.000 2.267 390 A HA 0.739 5.051 4.320 -0.013 0.000 0.315 390 A C -0.719 177.034 177.584 0.282 0.000 1.297 390 A CA -0.768 51.488 52.037 0.365 0.000 0.865 390 A CB 0.870 20.266 19.000 0.660 0.000 1.165 390 A HN 0.366 nan 8.150 nan 0.000 0.513 391 Q N 0.889 120.703 119.800 0.024 0.000 2.337 391 Q HA 0.649 4.981 4.340 -0.013 0.000 0.266 391 Q C -1.597 174.311 176.000 -0.153 0.000 1.023 391 Q CA -0.052 55.781 55.803 0.050 0.000 0.829 391 Q CB 2.015 30.772 28.738 0.031 0.000 1.306 391 Q HN 0.727 nan 8.270 nan 0.000 0.449 392 Y N -0.346 119.967 120.300 0.021 0.000 2.562 392 Y HA 0.891 5.434 4.550 -0.012 0.000 0.343 392 Y C 0.500 176.382 175.900 -0.030 0.000 1.025 392 Y CA -1.004 57.112 58.100 0.026 0.000 1.082 392 Y CB 2.745 41.267 38.460 0.103 0.000 1.264 392 Y HN 0.658 nan 8.280 nan 0.000 0.478 393 G N 1.571 110.439 108.800 0.114 0.000 2.766 393 G HA2 0.457 4.409 3.960 -0.013 0.000 0.297 393 G HA3 0.457 4.409 3.960 -0.013 0.000 0.297 393 G C -2.198 172.727 174.900 0.041 0.000 1.431 393 G CA -1.016 44.110 45.100 0.043 0.000 1.042 393 G HN 0.535 nan 8.290 nan 0.000 0.542 394 R N 1.774 122.295 120.500 0.035 0.000 2.229 394 R HA 0.620 4.952 4.340 -0.013 0.000 0.328 394 R C 0.593 176.896 176.300 0.004 0.000 1.009 394 R CA -0.438 55.677 56.100 0.026 0.000 0.864 394 R CB 1.019 31.333 30.300 0.024 0.000 1.085 394 R HN 0.723 nan 8.270 nan 0.000 0.453 395 A N 4.277 127.097 122.820 0.000 0.000 2.548 395 A HA 0.022 4.334 4.320 -0.013 0.000 0.247 395 A C 0.544 178.126 177.584 -0.004 0.000 1.067 395 A CA 0.291 52.324 52.037 -0.007 0.000 0.757 395 A CB 0.282 19.279 19.000 -0.005 0.000 0.996 395 A HN 0.963 nan 8.150 nan 0.000 0.504 396 K N 0.909 121.304 120.400 -0.007 0.000 2.305 396 K HA -0.011 4.301 4.320 -0.013 0.000 0.199 396 K C 0.514 177.112 176.600 -0.004 0.000 1.047 396 K CA 1.371 57.654 56.287 -0.006 0.000 0.976 396 K CB 0.011 32.507 32.500 -0.008 0.000 0.765 396 K HN 0.881 nan 8.250 nan 0.000 0.474 397 K N -0.325 120.073 120.400 -0.003 0.000 2.578 397 K HA 0.225 4.537 4.320 -0.013 0.000 0.287 397 K C -1.718 174.882 176.600 0.000 0.000 1.010 397 K CA -0.993 55.294 56.287 -0.001 0.000 0.889 397 K CB 0.887 33.386 32.500 -0.002 0.000 1.514 397 K HN -0.325 nan 8.250 nan 0.000 0.424 398 D N 1.302 121.704 120.400 0.002 0.000 2.458 398 D HA 0.221 4.853 4.640 -0.013 0.000 0.243 398 D C -0.323 175.979 176.300 0.003 0.000 1.146 398 D CA 0.333 54.336 54.000 0.005 0.000 0.877 398 D CB 0.411 41.215 40.800 0.006 0.000 1.176 398 D HN 0.345 nan 8.370 nan 0.000 0.461 399 L N 1.034 122.261 121.223 0.006 0.000 2.354 399 L HA 0.531 4.863 4.340 -0.013 0.000 0.264 399 L C -0.472 176.406 176.870 0.014 0.000 1.008 399 L CA -1.258 53.585 54.840 0.004 0.000 0.819 399 L CB 2.100 44.156 42.059 -0.005 0.000 1.339 399 L HN -0.018 nan 8.230 nan 0.000 0.420 400 V N 3.171 123.091 119.914 0.010 0.000 2.357 400 V HA 0.425 4.537 4.120 -0.013 0.000 0.284 400 V C -0.037 176.070 176.094 0.022 0.000 1.018 400 V CA -0.267 62.044 62.300 0.018 0.000 0.841 400 V CB 1.551 33.374 31.823 0.001 0.000 0.991 400 V HN 0.464 nan 8.190 nan 0.000 0.437 401 I N 4.394 124.999 120.570 0.058 0.000 2.339 401 I HA 0.391 4.554 4.170 -0.013 0.000 0.290 401 I C 0.302 176.479 176.117 0.100 0.000 0.994 401 I CA -0.367 60.968 61.300 0.059 0.000 1.191 401 I CB 1.430 39.464 38.000 0.056 0.000 1.343 401 I HN 0.607 nan 8.210 nan 0.000 0.458 402 E N 4.488 124.711 120.200 0.040 0.000 2.227 402 E HA 0.323 4.665 4.350 -0.013 0.000 0.282 402 E C -0.511 176.104 176.600 0.026 0.000 1.015 402 E CA -0.197 56.218 56.400 0.025 0.000 0.823 402 E CB 2.049 31.742 29.700 -0.012 0.000 1.081 402 E HN 0.528 nan 8.360 nan 0.000 0.396 403 S N 0.999 116.742 115.700 0.072 0.000 2.713 403 S HA 0.184 4.646 4.470 -0.013 0.000 0.296 403 S C 0.991 175.558 174.600 -0.055 0.000 1.114 403 S CA -0.540 57.671 58.200 0.018 0.000 0.997 403 S CB 0.569 63.917 63.200 0.247 0.000 1.249 403 S HN 0.600 nan 8.310 nan 0.000 0.534 404 H N 0.698 119.820 119.070 0.087 0.000 2.389 404 H HA 0.067 4.615 4.556 -0.013 0.000 0.299 404 H C 0.433 175.783 175.328 0.037 0.000 1.081 404 H CA 1.501 57.579 56.048 0.050 0.000 1.345 404 H CB 0.149 29.937 29.762 0.043 0.000 1.393 404 H HN 0.536 nan 8.280 nan 0.000 0.520 405 D N -0.890 119.606 120.400 0.160 0.000 2.500 405 D HA 0.383 5.015 4.640 -0.013 0.000 0.218 405 D C 0.257 176.561 176.300 0.007 0.000 1.140 405 D CA 0.211 54.261 54.000 0.083 0.000 0.830 405 D CB 1.375 42.232 40.800 0.095 0.000 1.055 405 D HN 0.199 nan 8.370 nan 0.000 0.512 406 A N 0.355 123.153 122.820 -0.036 0.000 2.610 406 A HA 0.758 5.071 4.320 -0.013 0.000 0.291 406 A C -1.547 175.834 177.584 -0.340 0.000 1.086 406 A CA -0.471 51.418 52.037 -0.246 0.000 0.677 406 A CB 1.566 20.312 19.000 -0.424 0.000 1.278 406 A HN 0.022 nan 8.150 nan 0.000 0.414 407 A N 0.071 122.613 122.820 -0.463 0.000 2.356 407 A HA 0.915 5.228 4.320 -0.013 0.000 0.323 407 A C -1.248 175.972 177.584 -0.607 0.000 1.119 407 A CA -0.395 51.430 52.037 -0.353 0.000 0.790 407 A CB 0.560 19.469 19.000 -0.152 0.000 1.273 407 A HN 0.941 nan 8.150 nan 0.000 0.452 408 F N 0.585 120.522 119.950 -0.021 0.000 2.540 408 F HA 0.461 4.981 4.527 -0.013 0.000 0.317 408 F C 0.337 176.125 175.800 -0.021 0.000 1.104 408 F CA -0.502 57.487 58.000 -0.019 0.000 0.913 408 F CB 2.457 41.444 39.000 -0.022 0.000 1.170 408 F HN 0.412 nan 8.300 nan 0.000 0.450 409 K N 2.858 123.347 120.400 0.148 0.000 2.211 409 K HA 0.674 4.986 4.320 -0.013 0.000 0.275 409 K C -0.915 175.734 176.600 0.081 0.000 1.024 409 K CA -0.812 55.523 56.287 0.081 0.000 0.887 409 K CB 2.029 34.554 32.500 0.042 0.000 1.084 409 K HN 0.513 nan 8.250 nan 0.000 0.463 410 V N -0.344 119.602 119.914 0.054 0.000 2.769 410 V HA 0.524 4.636 4.120 -0.013 0.000 0.312 410 V C -0.554 175.556 176.094 0.026 0.000 1.061 410 V CA -1.124 61.199 62.300 0.038 0.000 0.931 410 V CB 1.793 33.631 31.823 0.024 0.000 1.010 410 V HN 0.528 nan 8.190 nan 0.000 0.433 411 K N 2.402 122.817 120.400 0.024 0.000 2.118 411 K HA 0.679 4.992 4.320 -0.013 0.000 0.267 411 K C 0.374 176.982 176.600 0.013 0.000 0.991 411 K CA 0.011 56.309 56.287 0.018 0.000 0.916 411 K CB 1.887 34.399 32.500 0.020 0.000 1.041 411 K HN 1.188 nan 8.250 nan 0.000 0.455 412 A N 0.744 123.569 122.820 0.008 0.000 2.598 412 A HA 0.275 4.587 4.320 -0.013 0.000 0.239 412 A C 1.250 178.838 177.584 0.006 0.000 1.032 412 A CA 1.443 53.483 52.037 0.005 0.000 0.760 412 A CB -0.737 18.265 19.000 0.003 0.000 0.946 412 A HN 0.950 nan 8.150 nan 0.000 0.512 413 G N 1.380 110.184 108.800 0.005 0.000 2.234 413 G HA2 -0.197 3.756 3.960 -0.013 0.000 0.235 413 G HA3 -0.197 3.756 3.960 -0.013 0.000 0.235 413 G C 0.097 175.003 174.900 0.010 0.000 0.997 413 G CA 0.302 45.405 45.100 0.006 0.000 0.623 413 G HN 0.903 nan 8.290 nan 0.000 0.514 414 E N 0.436 120.645 120.200 0.015 0.000 2.384 414 E HA 0.377 4.719 4.350 -0.013 0.000 0.266 414 E C 0.319 176.938 176.600 0.031 0.000 1.012 414 E CA -0.185 56.229 56.400 0.024 0.000 0.901 414 E CB 0.753 30.471 29.700 0.031 0.000 0.967 414 E HN 0.282 nan 8.360 nan 0.000 0.435 415 M N 4.326 123.955 119.600 0.048 0.000 2.120 415 M HA 0.187 4.659 4.480 -0.013 0.000 0.354 415 M C -1.369 174.984 176.300 0.089 0.000 1.287 415 M CA 0.110 55.462 55.300 0.087 0.000 1.103 415 M CB 0.128 32.803 32.600 0.124 0.000 1.623 415 M HN 0.368 nan 8.290 nan 0.000 0.471 416 L N 5.824 127.080 121.223 0.055 0.000 2.325 416 L HA 0.512 4.844 4.340 -0.013 0.000 0.279 416 L C -1.109 175.737 176.870 -0.040 0.000 1.054 416 L CA -0.859 53.968 54.840 -0.021 0.000 0.804 416 L CB 1.124 43.120 42.059 -0.104 0.000 1.200 416 L HN 0.695 nan 8.230 nan 0.000 0.436 417 Y N 1.163 121.287 120.300 -0.294 0.000 2.457 417 Y HA 0.710 5.253 4.550 -0.013 0.000 0.343 417 Y C -0.414 175.213 175.900 -0.454 0.000 0.994 417 Y CA -0.787 57.001 58.100 -0.519 0.000 1.031 417 Y CB 2.204 40.351 38.460 -0.521 0.000 1.246 417 Y HN 0.503 nan 8.280 nan 0.000 0.449 418 G N 3.772 111.742 108.800 -1.383 0.000 2.566 418 G HA2 0.362 4.315 3.960 -0.013 0.000 0.311 418 G HA3 0.362 4.315 3.960 -0.013 0.000 0.311 418 G C -2.516 171.810 174.900 -0.957 0.000 1.322 418 G CA -0.733 43.751 45.100 -1.027 0.000 0.969 418 G HN 0.653 nan 8.290 nan 0.000 0.490 419 Y N 2.061 121.929 120.300 -0.720 0.000 2.594 419 Y HA 0.237 4.779 4.550 -0.013 0.000 0.342 419 Y C 1.648 177.473 175.900 -0.124 0.000 1.010 419 Y CA -0.473 57.387 58.100 -0.399 0.000 1.270 419 Y CB 1.300 39.382 38.460 -0.630 0.000 1.125 419 Y HN 0.701 nan 8.280 nan 0.000 0.513 420 Q N 5.415 125.029 119.800 -0.310 0.000 2.135 420 Q HA -0.136 4.197 4.340 -0.013 0.000 0.204 420 Q C -0.909 174.791 176.000 -0.501 0.000 0.981 420 Q CA 1.757 57.276 55.803 -0.474 0.000 0.856 420 Q CB -0.472 28.107 28.738 -0.265 0.000 0.902 420 Q HN 0.545 nan 8.270 nan 0.000 0.425 421 P HA -0.160 nan 4.420 nan 0.000 0.219 421 P C 0.771 177.937 177.300 -0.224 0.000 1.146 421 P CA 1.145 64.003 63.100 -0.402 0.000 0.808 421 P CB -0.038 31.387 31.700 -0.459 0.000 0.779 422 L N -1.897 119.239 121.223 -0.145 0.000 2.395 422 L HA 0.013 4.345 4.340 -0.013 0.000 0.218 422 L C 2.283 179.132 176.870 -0.035 0.000 1.130 422 L CA 0.814 55.663 54.840 0.014 0.000 0.826 422 L CB -0.677 41.475 42.059 0.156 0.000 0.941 422 L HN -0.036 nan 8.230 nan 0.000 0.451 423 A N -0.103 122.615 122.820 -0.169 0.000 1.935 423 A HA -0.115 4.197 4.320 -0.013 0.000 0.214 423 A C 2.330 179.885 177.584 -0.049 0.000 1.178 423 A CA 1.647 53.579 52.037 -0.175 0.000 0.640 423 A CB -0.540 18.110 19.000 -0.583 0.000 0.825 423 A HN 0.429 nan 8.150 nan 0.000 0.447 424 T N -3.415 111.088 114.554 -0.085 0.000 3.057 424 T HA 0.134 4.476 4.350 -0.013 0.000 0.254 424 T C 1.300 176.012 174.700 0.020 0.000 1.094 424 T CA 0.317 62.450 62.100 0.054 0.000 1.088 424 T CB -0.109 68.748 68.868 -0.019 0.000 0.934 424 T HN 0.380 nan 8.240 nan 0.000 0.497 425 R N 1.519 122.001 120.500 -0.031 0.000 2.609 425 R HA 0.227 4.560 4.340 -0.013 0.000 0.326 425 R C -0.442 175.898 176.300 0.067 0.000 1.090 425 R CA -0.348 55.732 56.100 -0.033 0.000 1.072 425 R CB 0.105 30.311 30.300 -0.156 0.000 1.330 425 R HN 0.293 nan 8.270 nan 0.000 0.572 426 D N 2.420 122.903 120.400 0.137 0.000 2.358 426 D HA 0.023 4.655 4.640 -0.013 0.000 0.258 426 D C -1.345 175.009 176.300 0.090 0.000 1.223 426 D CA -2.108 51.958 54.000 0.109 0.000 0.886 426 D CB 1.405 42.282 40.800 0.129 0.000 1.120 426 D HN 0.041 nan 8.370 nan 0.000 0.482 427 P HA -0.042 nan 4.420 nan 0.000 0.237 427 P C 0.460 177.722 177.300 -0.063 0.000 1.178 427 P CA 0.545 63.653 63.100 0.014 0.000 0.766 427 P CB 0.298 32.002 31.700 0.007 0.000 0.876 428 K N -0.767 119.542 120.400 -0.152 0.000 2.444 428 K HA 0.212 4.524 4.320 -0.013 0.000 0.193 428 K C 1.575 178.041 176.600 -0.223 0.000 1.024 428 K CA 0.307 56.426 56.287 -0.281 0.000 1.077 428 K CB 0.186 32.262 32.500 -0.706 0.000 0.833 428 K HN 0.241 nan 8.250 nan 0.000 0.517 429 I N -1.056 119.400 120.570 -0.191 0.000 3.673 429 I HA 0.091 4.253 4.170 -0.013 0.000 0.281 429 I C -0.097 175.729 176.117 -0.485 0.000 1.182 429 I CA 0.006 61.067 61.300 -0.397 0.000 1.391 429 I CB 0.572 38.249 38.000 -0.538 0.000 1.383 429 I HN -0.125 nan 8.210 nan 0.000 0.456 430 F N 2.431 122.316 119.950 -0.108 0.000 2.436 430 F HA 0.255 4.774 4.527 -0.013 0.000 0.340 430 F C 0.171 175.932 175.800 -0.065 0.000 1.113 430 F CA -1.455 56.499 58.000 -0.077 0.000 1.022 430 F CB 0.709 39.682 39.000 -0.045 0.000 1.128 430 F HN 0.027 nan 8.300 nan 0.000 0.466 431 D N 1.189 121.661 120.400 0.121 0.000 2.360 431 D HA 0.172 4.804 4.640 -0.013 0.000 0.242 431 D C 0.012 176.356 176.300 0.074 0.000 1.184 431 D CA -0.494 53.543 54.000 0.062 0.000 0.930 431 D CB 0.358 41.170 40.800 0.019 0.000 1.161 431 D HN 0.594 nan 8.370 nan 0.000 0.447 432 R N -0.205 120.321 120.500 0.044 0.000 3.301 432 R HA -0.201 4.131 4.340 -0.013 0.000 0.249 432 R C 1.079 177.419 176.300 0.066 0.000 0.964 432 R CA 0.506 56.632 56.100 0.043 0.000 0.653 432 R CB -1.873 28.437 30.300 0.018 0.000 1.043 432 R HN 0.571 nan 8.270 nan 0.000 0.454 433 A N 0.244 123.111 122.820 0.078 0.000 1.972 433 A HA -0.174 4.138 4.320 -0.013 0.000 0.219 433 A C 1.417 179.040 177.584 0.066 0.000 1.169 433 A CA 1.609 53.692 52.037 0.077 0.000 0.635 433 A CB 0.031 19.085 19.000 0.090 0.000 0.810 433 A HN 0.365 nan 8.150 nan 0.000 0.446 434 D N -0.593 119.869 120.400 0.105 0.000 2.342 434 D HA 0.121 4.753 4.640 -0.013 0.000 0.221 434 D C 0.200 176.739 176.300 0.397 0.000 1.101 434 D CA 0.115 54.217 54.000 0.170 0.000 0.837 434 D CB 0.226 41.090 40.800 0.107 0.000 0.938 434 D HN 0.696 nan 8.370 nan 0.000 0.508 435 E N 0.276 120.671 120.200 0.325 0.000 2.191 435 E HA 0.196 4.538 4.350 -0.013 0.000 0.274 435 E C -1.049 175.682 176.600 0.219 0.000 0.948 435 E CA -0.755 55.790 56.400 0.242 0.000 0.802 435 E CB 1.325 31.085 29.700 0.100 0.000 1.137 435 E HN -0.169 nan 8.360 nan 0.000 0.397 436 F N 5.132 124.963 119.950 -0.199 0.000 2.438 436 F HA 0.267 4.786 4.527 -0.013 0.000 0.360 436 F C -1.018 174.692 175.800 -0.149 0.000 1.118 436 F CA -0.358 57.440 58.000 -0.336 0.000 1.164 436 F CB 0.604 39.227 39.000 -0.628 0.000 1.131 436 F HN 0.146 nan 8.300 nan 0.000 0.527 437 V N 10.006 129.653 119.914 -0.445 0.000 2.284 437 V HA 0.188 4.300 4.120 -0.013 0.000 0.274 437 V C -1.667 174.170 176.094 -0.427 0.000 1.023 437 V CA -1.362 60.755 62.300 -0.305 0.000 0.808 437 V CB 1.123 32.820 31.823 -0.210 0.000 1.035 437 V HN 0.633 nan 8.190 nan 0.000 0.445 438 P HA -0.207 nan 4.420 nan 0.000 0.216 438 P C 1.254 178.475 177.300 -0.132 0.000 1.154 438 P CA 1.245 64.215 63.100 -0.216 0.000 0.865 438 P CB 0.268 31.948 31.700 -0.034 0.000 0.789 439 E N -0.498 119.634 120.200 -0.113 0.000 2.437 439 E HA -0.045 4.297 4.350 -0.013 0.000 0.189 439 E C 1.737 178.279 176.600 -0.096 0.000 1.054 439 E CA -0.043 56.318 56.400 -0.065 0.000 0.874 439 E CB -0.545 29.123 29.700 -0.053 0.000 1.011 439 E HN 0.204 nan 8.360 nan 0.000 0.474 440 R N 0.355 120.730 120.500 -0.208 0.000 2.117 440 R HA -0.118 4.214 4.340 -0.013 0.000 0.243 440 R C 0.609 176.642 176.300 -0.445 0.000 1.143 440 R CA 1.590 57.439 56.100 -0.418 0.000 0.968 440 R CB -0.131 29.723 30.300 -0.743 0.000 0.863 440 R HN 0.137 nan 8.270 nan 0.000 0.444 441 F N -0.140 119.837 119.950 0.045 0.000 2.641 441 F HA 0.232 4.751 4.527 -0.013 0.000 0.302 441 F C -0.010 175.837 175.800 0.078 0.000 1.098 441 F CA -0.466 57.581 58.000 0.080 0.000 1.318 441 F CB 0.715 39.793 39.000 0.131 0.000 1.035 441 F HN -0.258 nan 8.300 nan 0.000 0.551 442 V N 1.032 121.035 119.914 0.149 0.000 2.555 442 V HA 0.592 4.704 4.120 -0.013 0.000 0.286 442 V C 0.736 176.877 176.094 0.078 0.000 1.044 442 V CA 0.052 62.416 62.300 0.106 0.000 1.026 442 V CB 0.277 32.132 31.823 0.052 0.000 0.981 442 V HN 0.558 nan 8.190 nan 0.000 0.480 443 G N 3.911 112.759 108.800 0.080 0.000 2.712 443 G HA2 -0.165 3.787 3.960 -0.013 0.000 0.683 443 G HA3 -0.165 3.787 3.960 -0.013 0.000 0.683 443 G C 0.430 175.368 174.900 0.064 0.000 1.320 443 G CA 0.257 45.391 45.100 0.057 0.000 0.847 443 G HN 0.785 nan 8.290 nan 0.000 0.553 444 E N -0.437 119.791 120.200 0.047 0.000 2.058 444 E HA -0.201 4.141 4.350 -0.013 0.000 0.194 444 E C 2.118 178.746 176.600 0.047 0.000 0.997 444 E CA 1.945 58.372 56.400 0.044 0.000 0.801 444 E CB -0.037 29.682 29.700 0.030 0.000 0.746 444 E HN 0.482 nan 8.360 nan 0.000 0.450 445 E N -0.433 119.791 120.200 0.039 0.000 2.072 445 E HA -0.065 4.277 4.350 -0.013 0.000 0.190 445 E C 1.835 178.468 176.600 0.056 0.000 0.982 445 E CA 1.308 57.730 56.400 0.036 0.000 0.803 445 E CB -0.632 29.080 29.700 0.019 0.000 0.755 445 E HN 0.363 nan 8.360 nan 0.000 0.453 446 G N 0.424 109.261 108.800 0.062 0.000 2.440 446 G HA2 -0.303 3.650 3.960 -0.013 0.000 0.218 446 G HA3 -0.303 3.650 3.960 -0.013 0.000 0.218 446 G C 1.396 176.431 174.900 0.225 0.000 1.154 446 G CA 0.898 46.053 45.100 0.092 0.000 0.767 446 G HN 0.317 nan 8.290 nan 0.000 0.552 447 E N 0.301 120.608 120.200 0.177 0.000 2.204 447 E HA -0.098 4.244 4.350 -0.013 0.000 0.195 447 E C 2.471 179.136 176.600 0.107 0.000 0.990 447 E CA 0.767 57.258 56.400 0.151 0.000 0.821 447 E CB -0.042 29.715 29.700 0.095 0.000 0.750 447 E HN 0.417 nan 8.360 nan 0.000 0.477 448 K N 0.424 120.882 120.400 0.096 0.000 2.152 448 K HA -0.116 4.196 4.320 -0.013 0.000 0.206 448 K C 1.914 178.571 176.600 0.096 0.000 1.048 448 K CA 0.821 57.147 56.287 0.065 0.000 0.933 448 K CB -0.070 32.461 32.500 0.051 0.000 0.721 448 K HN 0.167 nan 8.250 nan 0.000 0.447 449 L N 0.963 122.309 121.223 0.205 0.000 2.465 449 L HA -0.088 4.244 4.340 -0.013 0.000 0.224 449 L C 1.870 178.974 176.870 0.390 0.000 1.145 449 L CA 0.359 55.397 54.840 0.330 0.000 0.834 449 L CB -0.346 41.972 42.059 0.432 0.000 0.944 449 L HN 0.175 nan 8.230 nan 0.000 0.451 450 L N 0.257 121.579 121.223 0.165 0.000 2.265 450 L HA -0.172 4.160 4.340 -0.013 0.000 0.215 450 L C 2.764 179.582 176.870 -0.088 0.000 1.117 450 L CA 0.909 55.678 54.840 -0.118 0.000 0.782 450 L CB -0.496 41.344 42.059 -0.365 0.000 0.914 450 L HN 0.426 nan 8.230 nan 0.000 0.441 451 R N -0.756 119.676 120.500 -0.113 0.000 2.241 451 R HA -0.162 4.170 4.340 -0.013 0.000 0.224 451 R C 0.963 177.098 176.300 -0.275 0.000 1.101 451 R CA 1.426 57.385 56.100 -0.235 0.000 0.995 451 R CB -0.603 29.498 30.300 -0.332 0.000 0.870 451 R HN 0.445 nan 8.270 nan 0.000 0.463 452 H N -0.234 118.895 119.070 0.098 0.000 2.549 452 H HA 0.287 4.835 4.556 -0.013 0.000 0.279 452 H C -0.556 174.946 175.328 0.291 0.000 1.018 452 H CA -0.416 55.728 56.048 0.159 0.000 1.175 452 H CB 1.027 30.791 29.762 0.004 0.000 1.485 452 H HN -0.102 nan 8.280 nan 0.000 0.543 453 V N 2.259 122.334 119.914 0.268 0.000 2.406 453 V HA 0.080 4.192 4.120 -0.013 0.000 0.272 453 V C 0.555 176.710 176.094 0.101 0.000 1.043 453 V CA 0.032 62.448 62.300 0.193 0.000 0.915 453 V CB 1.290 33.142 31.823 0.048 0.000 0.988 453 V HN 0.468 nan 8.190 nan 0.000 0.466 454 L N 4.928 126.218 121.223 0.112 0.000 3.069 454 L HA 0.128 4.460 4.340 -0.013 0.000 0.271 454 L C 1.879 178.739 176.870 -0.016 0.000 1.201 454 L CA -0.122 54.739 54.840 0.034 0.000 1.015 454 L CB -0.009 42.125 42.059 0.125 0.000 1.371 454 L HN 0.880 nan 8.230 nan 0.000 0.574 455 W N 0.845 122.175 121.300 0.050 0.000 2.350 455 W HA -0.169 4.483 4.660 -0.014 0.000 0.289 455 W C 1.491 178.067 176.519 0.096 0.000 1.215 455 W CA 1.244 58.635 57.345 0.076 0.000 1.236 455 W CB -1.038 28.475 29.460 0.088 0.000 1.130 455 W HN 0.359 nan 8.180 nan 0.000 0.541 456 S N 0.838 115.792 115.700 -1.243 0.000 2.671 456 S HA 0.015 4.478 4.470 -0.013 0.000 0.220 456 S C 0.661 174.946 174.600 -0.525 0.000 0.951 456 S CA 0.422 57.823 58.200 -1.333 0.000 0.932 456 S CB -1.119 61.096 63.200 -1.640 0.000 0.777 456 S HN 0.374 nan 8.310 nan 0.000 0.508 457 N N 0.298 118.837 118.700 -0.267 0.000 2.758 457 N HA -0.090 4.643 4.740 -0.013 0.000 0.248 457 N C -0.112 175.018 175.510 -0.633 0.000 1.076 457 N CA 1.077 54.066 53.050 -0.102 0.000 0.696 457 N CB -1.327 37.196 38.487 0.060 0.000 0.979 457 N HN 0.993 nan 8.380 nan 0.000 0.550 458 G N -1.694 106.482 108.800 -1.041 0.000 2.368 458 G HA2 0.456 4.408 3.960 -0.013 0.000 0.293 458 G HA3 0.456 4.408 3.960 -0.013 0.000 0.293 458 G C -3.333 171.089 174.900 -0.797 0.000 1.467 458 G CA -0.760 43.484 45.100 -1.427 0.000 0.804 458 G HN 0.059 nan 8.290 nan 0.000 0.535 459 P HA 0.200 nan 4.420 nan 0.000 0.268 459 P C 0.439 177.605 177.300 -0.224 0.000 1.205 459 P CA -0.032 62.929 63.100 -0.232 0.000 0.771 459 P CB 1.253 32.868 31.700 -0.140 0.000 0.858 460 E N 1.771 121.873 120.200 -0.163 0.000 2.265 460 E HA -0.145 4.197 4.350 -0.013 0.000 0.196 460 E C 1.219 177.757 176.600 -0.102 0.000 0.996 460 E CA 1.712 58.039 56.400 -0.123 0.000 0.832 460 E CB -0.801 28.827 29.700 -0.119 0.000 0.756 460 E HN 0.491 nan 8.360 nan 0.000 0.491 461 T N -2.421 112.063 114.554 -0.117 0.000 3.118 461 T HA 0.074 4.416 4.350 -0.013 0.000 0.260 461 T C 0.653 175.310 174.700 -0.071 0.000 1.139 461 T CA 0.147 62.195 62.100 -0.086 0.000 1.085 461 T CB -0.003 68.812 68.868 -0.088 0.000 0.934 461 T HN 0.041 nan 8.240 nan 0.000 0.518 462 E N 0.998 121.141 120.200 -0.095 0.000 2.239 462 E HA 0.469 4.811 4.350 -0.013 0.000 0.261 462 E C -0.806 175.747 176.600 -0.079 0.000 1.016 462 E CA -0.744 55.603 56.400 -0.087 0.000 0.882 462 E CB 1.385 31.018 29.700 -0.111 0.000 1.190 462 E HN 0.085 nan 8.360 nan 0.000 0.415 463 T N 2.941 117.460 114.554 -0.060 0.000 2.797 463 T HA 0.334 4.676 4.350 -0.013 0.000 0.279 463 T C -2.437 172.247 174.700 -0.028 0.000 0.991 463 T CA -1.588 60.483 62.100 -0.048 0.000 0.979 463 T CB 1.306 70.142 68.868 -0.053 0.000 0.943 463 T HN 0.265 nan 8.240 nan 0.000 0.444 464 P HA 0.253 nan 4.420 nan 0.000 0.271 464 P C -0.322 177.090 177.300 0.187 0.000 1.216 464 P CA -0.160 63.009 63.100 0.116 0.000 0.776 464 P CB 0.522 32.366 31.700 0.239 0.000 0.881 465 T N -2.669 112.038 114.554 0.255 0.000 2.865 465 T HA 0.302 4.644 4.350 -0.013 0.000 0.294 465 T C 1.099 175.990 174.700 0.318 0.000 1.119 465 T CA -0.454 61.816 62.100 0.282 0.000 1.007 465 T CB 0.862 69.815 68.868 0.142 0.000 1.225 465 T HN 0.141 nan 8.240 nan 0.000 0.515 466 V N -1.093 118.994 119.914 0.288 0.000 2.913 466 V HA 0.228 4.341 4.120 -0.013 0.000 0.260 466 V C 2.106 178.373 176.094 0.287 0.000 1.098 466 V CA 1.816 64.241 62.300 0.207 0.000 1.121 466 V CB -1.477 30.431 31.823 0.141 0.000 0.714 466 V HN 1.065 nan 8.190 nan 0.000 0.487 467 G N 1.403 110.320 108.800 0.195 0.000 2.683 467 G HA2 0.061 4.013 3.960 -0.013 0.000 0.213 467 G HA3 0.061 4.013 3.960 -0.013 0.000 0.213 467 G C 0.545 175.500 174.900 0.091 0.000 1.142 467 G CA 0.470 45.644 45.100 0.124 0.000 0.793 467 G HN 0.781 nan 8.290 nan 0.000 0.534 468 N N -1.377 117.403 118.700 0.134 0.000 2.815 468 N HA 0.396 5.129 4.740 -0.013 0.000 0.315 468 N C 0.093 175.674 175.510 0.119 0.000 1.320 468 N CA -0.947 52.154 53.050 0.085 0.000 0.846 468 N CB 0.962 39.484 38.487 0.060 0.000 1.344 468 N HN -0.309 nan 8.380 nan 0.000 0.593 469 K N -0.637 119.809 120.400 0.076 0.000 2.514 469 K HA 0.143 4.455 4.320 -0.013 0.000 0.207 469 K C -0.289 176.350 176.600 0.065 0.000 1.035 469 K CA -0.172 56.173 56.287 0.097 0.000 1.113 469 K CB -0.033 32.502 32.500 0.058 0.000 0.846 469 K HN 0.675 nan 8.250 nan 0.000 0.491 470 Q N 0.711 120.525 119.800 0.023 0.000 2.364 470 Q HA 0.012 4.344 4.340 -0.013 0.000 0.267 470 Q C -0.277 175.721 176.000 -0.002 0.000 0.999 470 Q CA -0.070 55.696 55.803 -0.061 0.000 0.886 470 Q CB 0.877 29.543 28.738 -0.120 0.000 1.243 470 Q HN 0.273 nan 8.270 nan 0.000 0.415 471 C N 3.863 123.127 119.300 -0.060 0.000 2.298 471 C HA 0.024 4.476 4.460 -0.013 0.000 0.395 471 C C 1.636 176.700 174.990 0.123 0.000 1.526 471 C CA 0.445 59.482 59.018 0.032 0.000 1.458 471 C CB -1.186 26.532 27.740 -0.038 0.000 2.506 471 C HN 0.923 nan 8.230 nan 0.000 0.604 472 A N 4.567 127.476 122.820 0.150 0.000 2.067 472 A HA 0.126 4.438 4.320 -0.013 0.000 0.219 472 A C 1.963 179.738 177.584 0.319 0.000 1.158 472 A CA 1.622 53.787 52.037 0.214 0.000 0.661 472 A CB -0.528 18.443 19.000 -0.049 0.000 0.801 472 A HN 1.423 nan 8.150 nan 0.000 0.452 473 G N -0.841 108.132 108.800 0.288 0.000 3.448 473 G HA2 0.163 4.115 3.960 -0.013 0.000 0.261 473 G HA3 0.163 4.115 3.960 -0.013 0.000 0.261 473 G C 1.040 176.228 174.900 0.479 0.000 1.173 473 G CA 0.478 45.797 45.100 0.364 0.000 0.835 473 G HN 0.546 nan 8.290 nan 0.000 0.534 474 K N 0.712 121.341 120.400 0.382 0.000 2.034 474 K HA -0.182 4.130 4.320 -0.013 0.000 0.214 474 K C 1.620 178.513 176.600 0.488 0.000 1.051 474 K CA 1.935 58.481 56.287 0.432 0.000 0.931 474 K CB -0.010 32.573 32.500 0.138 0.000 0.715 474 K HN 0.125 nan 8.250 nan 0.000 0.446 475 D N -0.301 120.302 120.400 0.338 0.000 2.178 475 D HA -0.143 4.489 4.640 -0.013 0.000 0.202 475 D C 1.679 178.156 176.300 0.296 0.000 0.974 475 D CA 0.793 54.958 54.000 0.275 0.000 0.841 475 D CB -0.220 40.696 40.800 0.193 0.000 0.953 475 D HN 0.244 nan 8.370 nan 0.000 0.478 476 F N 1.471 121.556 119.950 0.225 0.000 2.102 476 F HA -0.210 4.309 4.527 -0.013 0.000 0.298 476 F C 2.191 178.111 175.800 0.200 0.000 1.105 476 F CA 1.023 59.158 58.000 0.225 0.000 1.239 476 F CB -0.183 38.984 39.000 0.278 0.000 0.991 476 F HN -0.237 nan 8.300 nan 0.000 0.474 477 V N -0.280 119.864 119.914 0.383 0.000 2.295 477 V HA -0.310 3.802 4.120 -0.013 0.000 0.246 477 V C 2.376 178.436 176.094 -0.056 0.000 1.049 477 V CA 1.791 64.181 62.300 0.150 0.000 1.024 477 V CB -0.810 31.087 31.823 0.123 0.000 0.648 477 V HN 0.282 nan 8.190 nan 0.000 0.447 478 V N -0.305 119.626 119.914 0.028 0.000 2.407 478 V HA -0.234 3.878 4.120 -0.013 0.000 0.248 478 V C 2.353 178.354 176.094 -0.156 0.000 1.055 478 V CA 2.038 64.297 62.300 -0.069 0.000 1.049 478 V CB -0.568 31.296 31.823 0.067 0.000 0.662 478 V HN 0.526 nan 8.190 nan 0.000 0.455 479 L N 1.166 122.303 121.223 -0.144 0.000 1.989 479 L HA -0.133 4.199 4.340 -0.013 0.000 0.211 479 L C 2.540 179.145 176.870 -0.442 0.000 1.071 479 L CA 2.710 57.398 54.840 -0.254 0.000 0.749 479 L CB -0.694 41.248 42.059 -0.196 0.000 0.890 479 L HN 0.315 nan 8.230 nan 0.000 0.431 480 V N -2.302 117.306 119.914 -0.509 0.000 2.515 480 V HA -0.057 4.055 4.120 -0.013 0.000 0.250 480 V C 2.501 178.375 176.094 -0.366 0.000 1.058 480 V CA 1.329 63.272 62.300 -0.595 0.000 1.064 480 V CB -1.842 29.712 31.823 -0.449 0.000 0.675 480 V HN 0.467 nan 8.190 nan 0.000 0.461 481 A N 0.971 123.689 122.820 -0.171 0.000 1.902 481 A HA -0.152 4.160 4.320 -0.013 0.000 0.217 481 A C 2.418 179.858 177.584 -0.239 0.000 1.181 481 A CA 1.958 53.914 52.037 -0.136 0.000 0.623 481 A CB -0.554 18.387 19.000 -0.099 0.000 0.818 481 A HN 0.576 nan 8.150 nan 0.000 0.443 482 R N -0.487 119.838 120.500 -0.291 0.000 2.073 482 R HA -0.022 4.310 4.340 -0.013 0.000 0.234 482 R C 2.051 178.131 176.300 -0.366 0.000 1.134 482 R CA 1.475 57.402 56.100 -0.288 0.000 0.952 482 R CB -0.548 29.591 30.300 -0.270 0.000 0.850 482 R HN 0.500 nan 8.270 nan 0.000 0.433 483 L N -0.279 120.587 121.223 -0.594 0.000 2.079 483 L HA -0.202 4.130 4.340 -0.013 0.000 0.210 483 L C 2.314 178.834 176.870 -0.582 0.000 1.081 483 L CA 0.978 55.327 54.840 -0.819 0.000 0.752 483 L CB -0.445 40.677 42.059 -1.562 0.000 0.896 483 L HN 0.150 nan 8.230 nan 0.000 0.433 484 F N 0.502 120.034 119.950 -0.698 0.000 2.075 484 F HA -0.186 4.333 4.527 -0.013 0.000 0.297 484 F C 2.287 177.925 175.800 -0.269 0.000 1.113 484 F CA 1.531 59.298 58.000 -0.389 0.000 1.218 484 F CB -0.502 37.976 39.000 -0.870 0.000 0.984 484 F HN -0.253 nan 8.300 nan 0.000 0.472 485 V N 0.760 120.474 119.914 -0.333 0.000 2.343 485 V HA -0.308 3.804 4.120 -0.013 0.000 0.247 485 V C 2.522 178.523 176.094 -0.154 0.000 1.051 485 V CA 2.081 64.226 62.300 -0.260 0.000 1.036 485 V CB -0.693 31.092 31.823 -0.064 0.000 0.654 485 V HN 0.359 nan 8.190 nan 0.000 0.451 486 I N -0.353 120.123 120.570 -0.157 0.000 2.179 486 I HA -0.185 3.977 4.170 -0.013 0.000 0.242 486 I C 2.651 178.684 176.117 -0.140 0.000 1.088 486 I CA 1.321 62.555 61.300 -0.109 0.000 1.357 486 I CB -0.370 37.547 38.000 -0.137 0.000 1.051 486 I HN 0.277 nan 8.210 nan 0.000 0.409 487 E N 0.692 120.802 120.200 -0.150 0.000 2.110 487 E HA -0.161 4.181 4.350 -0.013 0.000 0.193 487 E C 2.261 178.601 176.600 -0.433 0.000 0.988 487 E CA 1.187 57.504 56.400 -0.139 0.000 0.804 487 E CB -0.245 29.539 29.700 0.140 0.000 0.745 487 E HN 0.529 nan 8.360 nan 0.000 0.458 488 I N -0.155 120.037 120.570 -0.631 0.000 2.127 488 I HA -0.266 3.896 4.170 -0.013 0.000 0.241 488 I C 1.923 177.576 176.117 -0.775 0.000 1.075 488 I CA 1.356 62.075 61.300 -0.967 0.000 1.334 488 I CB -0.266 36.989 38.000 -1.243 0.000 1.040 488 I HN 0.001 nan 8.210 nan 0.000 0.405 489 F N 0.562 120.360 119.950 -0.254 0.000 2.743 489 F HA 0.052 4.572 4.527 -0.013 0.000 0.297 489 F C 2.450 178.144 175.800 -0.177 0.000 1.131 489 F CA 0.029 57.929 58.000 -0.167 0.000 1.426 489 F CB -0.185 38.744 39.000 -0.118 0.000 1.116 489 F HN 0.022 nan 8.300 nan 0.000 0.583 490 R N 0.498 120.936 120.500 -0.102 0.000 2.189 490 R HA -0.001 4.331 4.340 -0.013 0.000 0.218 490 R C 1.851 178.013 176.300 -0.229 0.000 1.074 490 R CA 1.033 57.059 56.100 -0.123 0.000 0.991 490 R CB -0.315 29.922 30.300 -0.105 0.000 0.883 490 R HN 0.212 nan 8.270 nan 0.000 0.457 491 R N -0.736 119.503 120.500 -0.435 0.000 2.146 491 R HA 0.151 4.483 4.340 -0.013 0.000 0.206 491 R C -0.248 175.585 176.300 -0.779 0.000 1.049 491 R CA 0.560 56.223 56.100 -0.728 0.000 1.029 491 R CB 0.365 29.922 30.300 -1.238 0.000 0.949 491 R HN 0.109 nan 8.270 nan 0.000 0.471 492 Y N -0.217 119.942 120.300 -0.235 0.000 2.446 492 Y HA 0.199 4.741 4.550 -0.013 0.000 0.345 492 Y C 0.425 176.337 175.900 0.019 0.000 0.984 492 Y CA -1.358 56.645 58.100 -0.160 0.000 1.058 492 Y CB 1.505 39.795 38.460 -0.282 0.000 1.220 492 Y HN -0.161 nan 8.280 nan 0.000 0.455 493 D N 0.606 121.121 120.400 0.193 0.000 2.194 493 D HA 0.009 4.641 4.640 -0.013 0.000 0.204 493 D C 0.123 176.573 176.300 0.250 0.000 0.964 493 D CA 1.297 55.401 54.000 0.174 0.000 0.846 493 D CB 0.288 41.131 40.800 0.071 0.000 0.962 493 D HN 0.482 nan 8.370 nan 0.000 0.490 494 S N -1.259 114.581 115.700 0.233 0.000 2.627 494 S HA 0.566 5.028 4.470 -0.013 0.000 0.268 494 S C -1.292 173.420 174.600 0.186 0.000 1.130 494 S CA -1.201 57.152 58.200 0.256 0.000 0.819 494 S CB 1.005 64.191 63.200 -0.024 0.000 1.100 494 S HN 0.108 nan 8.310 nan 0.000 0.465 495 F N -0.987 119.099 119.950 0.226 0.000 2.686 495 F HA 0.901 5.420 4.527 -0.013 0.000 0.311 495 F C -1.799 174.201 175.800 0.334 0.000 1.128 495 F CA -0.841 57.225 58.000 0.111 0.000 0.946 495 F CB 0.776 39.749 39.000 -0.045 0.000 1.336 495 F HN 0.498 nan 8.300 nan 0.000 0.457 496 D N 2.012 122.716 120.400 0.508 0.000 2.433 496 D HA 0.705 5.337 4.640 -0.013 0.000 0.236 496 D C -0.540 176.000 176.300 0.400 0.000 1.026 496 D CA -0.129 54.101 54.000 0.384 0.000 0.884 496 D CB 2.622 43.571 40.800 0.248 0.000 1.384 496 D HN 0.842 nan 8.370 nan 0.000 0.477 497 I N -2.914 117.800 120.570 0.239 0.000 2.934 497 I HA 0.611 4.773 4.170 -0.013 0.000 0.306 497 I C -0.770 175.369 176.117 0.037 0.000 1.110 497 I CA -0.948 60.408 61.300 0.093 0.000 1.019 497 I CB 2.593 40.602 38.000 0.015 0.000 1.227 497 I HN 0.041 nan 8.210 nan 0.000 0.434 498 E N 2.856 123.053 120.200 -0.005 0.000 2.212 498 E HA 0.647 4.990 4.350 -0.013 0.000 0.268 498 E C -1.180 175.406 176.600 -0.023 0.000 0.902 498 E CA -1.059 55.340 56.400 -0.002 0.000 0.779 498 E CB 3.128 32.836 29.700 0.012 0.000 1.172 498 E HN 0.613 nan 8.360 nan 0.000 0.409 499 V N -1.148 118.760 119.914 -0.010 0.000 2.789 499 V HA 0.972 5.085 4.120 -0.013 0.000 0.311 499 V C -0.188 175.910 176.094 0.008 0.000 1.073 499 V CA -0.402 61.892 62.300 -0.010 0.000 0.921 499 V CB 1.563 33.379 31.823 -0.012 0.000 1.009 499 V HN 0.756 nan 8.190 nan 0.000 0.426 500 G N 1.989 110.798 108.800 0.015 0.000 2.866 500 G HA2 0.753 4.705 3.960 -0.013 0.000 0.289 500 G HA3 0.753 4.705 3.960 -0.013 0.000 0.289 500 G C -0.340 174.581 174.900 0.035 0.000 1.396 500 G CA -0.098 45.017 45.100 0.025 0.000 0.848 500 G HN 1.340 nan 8.290 nan 0.000 0.515 501 T N -2.120 112.459 114.554 0.041 0.000 2.899 501 T HA 0.647 4.990 4.350 -0.013 0.000 0.284 501 T C 0.110 174.842 174.700 0.053 0.000 1.004 501 T CA -0.296 61.835 62.100 0.051 0.000 1.043 501 T CB 1.586 70.488 68.868 0.056 0.000 1.013 501 T HN 0.981 nan 8.240 nan 0.000 0.518 502 S N 0.869 116.606 115.700 0.062 0.000 2.556 502 S HA 0.545 5.007 4.470 -0.013 0.000 0.271 502 S C -2.122 172.524 174.600 0.076 0.000 1.135 502 S CA -1.373 56.864 58.200 0.062 0.000 0.858 502 S CB 1.370 64.603 63.200 0.055 0.000 1.114 502 S HN 0.553 nan 8.310 nan 0.000 0.468 503 P HA 0.081 nan 4.420 nan 0.000 0.216 503 P C -0.462 176.903 177.300 0.108 0.000 1.150 503 P CA 1.063 64.224 63.100 0.100 0.000 0.837 503 P CB 0.117 31.875 31.700 0.097 0.000 0.786 504 L N -1.578 119.695 121.223 0.083 0.000 2.333 504 L HA 0.496 4.828 4.340 -0.013 0.000 0.280 504 L C 1.174 178.076 176.870 0.054 0.000 1.004 504 L CA -0.443 54.438 54.840 0.069 0.000 0.820 504 L CB 1.332 43.412 42.059 0.036 0.000 1.247 504 L HN 0.178 nan 8.230 nan 0.000 0.416 505 G N 3.468 112.309 108.800 0.068 0.000 2.556 505 G HA2 -0.256 3.696 3.960 -0.013 0.000 0.283 505 G HA3 -0.256 3.696 3.960 -0.013 0.000 0.283 505 G C -0.199 174.743 174.900 0.070 0.000 1.177 505 G CA 0.016 45.156 45.100 0.068 0.000 0.978 505 G HN 0.596 nan 8.290 nan 0.000 0.554 506 S N -1.180 114.558 115.700 0.064 0.000 2.570 506 S HA 0.681 5.143 4.470 -0.013 0.000 0.286 506 S C -0.221 174.412 174.600 0.055 0.000 1.099 506 S CA 0.442 58.676 58.200 0.057 0.000 0.913 506 S CB 1.899 65.128 63.200 0.048 0.000 1.085 506 S HN 1.390 nan 8.310 nan 0.000 0.480 507 S N 1.596 117.322 115.700 0.044 0.000 2.475 507 S HA 0.652 5.114 4.470 -0.013 0.000 0.281 507 S C -0.883 173.729 174.600 0.020 0.000 1.198 507 S CA -0.384 57.840 58.200 0.041 0.000 1.063 507 S CB 0.035 63.256 63.200 0.035 0.000 0.972 507 S HN 0.478 nan 8.310 nan 0.000 0.486 508 V N 6.102 126.028 119.914 0.020 0.000 2.577 508 V HA 0.504 4.616 4.120 -0.013 0.000 0.303 508 V C -0.799 175.245 176.094 -0.084 0.000 1.042 508 V CA -1.075 61.182 62.300 -0.071 0.000 0.872 508 V CB 2.134 33.850 31.823 -0.179 0.000 0.998 508 V HN 0.858 nan 8.190 nan 0.000 0.423 509 N N 2.817 121.452 118.700 -0.109 0.000 2.361 509 N HA 0.595 5.327 4.740 -0.013 0.000 0.302 509 N C -0.943 174.466 175.510 -0.168 0.000 1.074 509 N CA -0.396 52.612 53.050 -0.069 0.000 0.850 509 N CB 1.839 40.335 38.487 0.014 0.000 1.228 509 N HN 0.460 nan 8.380 nan 0.000 0.491 510 F N 0.461 120.430 119.950 0.032 0.000 2.410 510 F HA 0.135 4.654 4.527 -0.013 0.000 0.348 510 F C 1.798 177.614 175.800 0.027 0.000 1.106 510 F CA -0.220 57.784 58.000 0.006 0.000 1.163 510 F CB 1.007 39.968 39.000 -0.065 0.000 1.129 510 F HN 0.519 nan 8.300 nan 0.000 0.516 511 S N -0.217 115.624 115.700 0.235 0.000 2.505 511 S HA 0.203 4.665 4.470 -0.013 0.000 0.216 511 S C 0.146 174.826 174.600 0.133 0.000 1.018 511 S CA 0.235 58.525 58.200 0.150 0.000 0.911 511 S CB -0.024 63.243 63.200 0.111 0.000 0.818 511 S HN 0.533 nan 8.310 nan 0.000 0.497 512 S N 0.511 116.311 115.700 0.165 0.000 2.533 512 S HA 0.721 5.183 4.470 -0.013 0.000 0.271 512 S C -1.370 173.242 174.600 0.021 0.000 1.143 512 S CA -0.931 57.320 58.200 0.085 0.000 0.891 512 S CB 1.325 64.573 63.200 0.079 0.000 1.105 512 S HN 0.264 nan 8.310 nan 0.000 0.468 513 L N 2.309 123.457 121.223 -0.125 0.000 2.427 513 L HA 0.512 4.845 4.340 -0.013 0.000 0.264 513 L C -0.207 176.575 176.870 -0.148 0.000 0.989 513 L CA -0.573 54.031 54.840 -0.394 0.000 0.865 513 L CB 1.648 43.240 42.059 -0.779 0.000 1.209 513 L HN 0.660 nan 8.230 nan 0.000 0.430 514 R N 3.499 123.978 120.500 -0.036 0.000 2.248 514 R HA 0.273 4.605 4.340 -0.013 0.000 0.337 514 R C -0.257 176.144 176.300 0.168 0.000 1.106 514 R CA -0.720 55.410 56.100 0.049 0.000 0.959 514 R CB 0.698 30.995 30.300 -0.005 0.000 1.075 514 R HN 0.344 nan 8.270 nan 0.000 0.480 515 K N 1.809 122.312 120.400 0.172 0.000 2.380 515 K HA 0.086 4.398 4.320 -0.013 0.000 0.267 515 K C 0.617 177.233 176.600 0.027 0.000 0.990 515 K CA 0.037 56.395 56.287 0.118 0.000 0.946 515 K CB 0.820 33.353 32.500 0.054 0.000 0.937 515 K HN 0.574 nan 8.250 nan 0.000 0.491 516 A N 0.000 122.795 122.820 -0.041 0.000 2.254 516 A HA 0.000 4.312 4.320 -0.013 0.000 0.244 516 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 516 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 516 A HN 0.000 nan 8.150 nan 0.000 0.486