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 2q2u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAITKPLLAA TLENIEDVQF PCLATPKIDG IRSVKQTQML SRTFKPIRNS DATA SEQUENCE VMNRLLTELL PEGSDGEISI EGATFQDTTS AVMTGHKMYN AKFSYYWFDY DATA SEQUENCE VTDDPLKKYI DRVEDMKNYI TVHPHILEHA QVKIIPLIPV EINNITELLQ DATA SEQUENCE YERDVLSKGF EGVMIRKPDG KYKFGRSTLK EGILLKMKQF KDAEATIISM DATA SEQUENCE TALFKNTNTK TKDNFGYSKR STHKSGKVEE DVMGSIEVDY DGVVFSIGTG DATA SEQUENCE FDADQRRDFW QNKESYIGKM VKFKYFEMGS KDCPRFPVFI GIR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.331 176.300 0.051 0.000 1.140 1 M CA 0.000 55.329 55.300 0.049 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 A N 1.914 124.758 122.820 0.041 0.000 2.251 2 A HA 0.801 5.123 4.320 0.002 0.000 0.278 2 A C -0.057 177.535 177.584 0.014 0.000 1.206 2 A CA -0.322 51.730 52.037 0.026 0.000 0.822 2 A CB 0.247 19.258 19.000 0.018 0.000 1.187 2 A HN 0.467 nan 8.150 nan 0.000 0.504 3 I N 0.246 120.814 120.570 -0.003 0.000 2.359 3 I HA 0.150 4.322 4.170 0.002 0.000 0.284 3 I C 0.987 176.905 176.117 -0.333 0.000 1.018 3 I CA -0.268 60.948 61.300 -0.140 0.000 1.173 3 I CB 1.399 39.491 38.000 0.153 0.000 1.326 3 I HN 0.762 nan 8.210 nan 0.000 0.462 4 T N 4.860 118.744 114.554 -1.117 0.000 2.635 4 T HA -0.159 4.192 4.350 0.002 0.000 0.267 4 T C 0.537 174.888 174.700 -0.581 0.000 1.040 4 T CA 1.495 63.163 62.100 -0.720 0.000 1.156 4 T CB -0.125 68.249 68.868 -0.823 0.000 0.863 4 T HN 0.643 nan 8.240 nan 0.000 0.430 5 K N 0.821 120.828 120.400 -0.654 0.000 2.523 5 K HA 0.440 4.761 4.320 0.002 0.000 0.257 5 K C -3.415 173.076 176.600 -0.181 0.000 0.932 5 K CA -2.393 53.431 56.287 -0.772 0.000 0.812 5 K CB 2.084 33.936 32.500 -1.081 0.000 1.326 5 K HN -0.123 nan 8.250 nan 0.000 0.433 6 P HA -0.081 nan 4.420 nan 0.000 0.268 6 P C -0.284 177.131 177.300 0.192 0.000 1.208 6 P CA -0.357 62.942 63.100 0.331 0.000 0.777 6 P CB 0.811 32.726 31.700 0.358 0.000 0.875 7 L N 2.952 124.256 121.223 0.134 0.000 2.367 7 L HA 0.274 4.616 4.340 0.002 0.000 0.275 7 L C -0.298 176.513 176.870 -0.097 0.000 1.129 7 L CA -0.422 54.305 54.840 -0.190 0.000 0.839 7 L CB -0.046 41.603 42.059 -0.685 0.000 1.133 7 L HN 0.273 nan 8.230 nan 0.000 0.453 8 L N 5.123 126.274 121.223 -0.121 0.000 2.385 8 L HA 0.605 4.946 4.340 0.002 0.000 0.273 8 L C -0.034 176.748 176.870 -0.147 0.000 0.990 8 L CA -0.617 54.158 54.840 -0.107 0.000 0.821 8 L CB 1.782 43.791 42.059 -0.083 0.000 1.279 8 L HN 0.649 nan 8.230 nan 0.000 0.412 9 A N 2.021 124.745 122.820 -0.161 0.000 2.304 9 A HA 0.838 5.159 4.320 0.002 0.000 0.271 9 A C 0.013 177.501 177.584 -0.160 0.000 1.091 9 A CA -0.199 51.731 52.037 -0.179 0.000 0.812 9 A CB 1.007 19.885 19.000 -0.204 0.000 1.056 9 A HN 0.799 nan 8.150 nan 0.000 0.489 10 A N 0.417 123.140 122.820 -0.160 0.000 2.312 10 A HA 0.629 4.950 4.320 0.002 0.000 0.328 10 A C 0.325 177.816 177.584 -0.156 0.000 1.158 10 A CA -0.350 51.597 52.037 -0.149 0.000 0.821 10 A CB 0.206 19.124 19.000 -0.138 0.000 1.170 10 A HN 0.772 nan 8.150 nan 0.000 0.490 11 T N 2.510 116.970 114.554 -0.157 0.000 2.752 11 T HA 0.291 4.643 4.350 0.002 0.000 0.295 11 T C 0.021 174.630 174.700 -0.152 0.000 0.923 11 T CA 0.276 62.274 62.100 -0.169 0.000 1.112 11 T CB -0.322 68.429 68.868 -0.195 0.000 0.884 11 T HN 0.490 nan 8.240 nan 0.000 0.525 12 L N 4.391 125.530 121.223 -0.140 0.000 2.319 12 L HA 0.320 4.661 4.340 0.002 0.000 0.280 12 L C 0.857 177.658 176.870 -0.115 0.000 1.099 12 L CA 0.587 55.355 54.840 -0.120 0.000 0.828 12 L CB 0.494 42.490 42.059 -0.106 0.000 1.150 12 L HN 0.680 nan 8.230 nan 0.000 0.442 13 E N 2.432 122.569 120.200 -0.105 0.000 2.279 13 E HA 0.188 4.539 4.350 0.002 0.000 0.199 13 E C -0.190 176.368 176.600 -0.069 0.000 0.893 13 E CA 0.095 56.434 56.400 -0.101 0.000 0.978 13 E CB 0.392 30.026 29.700 -0.109 0.000 0.964 13 E HN 0.711 nan 8.360 nan 0.000 0.486 14 N N 1.435 120.100 118.700 -0.059 0.000 2.437 14 N HA 0.127 4.869 4.740 0.002 0.000 0.259 14 N C 0.238 175.733 175.510 -0.025 0.000 0.983 14 N CA -0.249 52.778 53.050 -0.038 0.000 0.937 14 N CB 1.668 40.134 38.487 -0.035 0.000 1.122 14 N HN 0.006 nan 8.380 nan 0.000 0.499 15 I N 2.488 123.055 120.570 -0.005 0.000 2.657 15 I HA -0.226 3.945 4.170 0.002 0.000 0.261 15 I C 1.581 177.728 176.117 0.050 0.000 1.212 15 I CA 1.591 62.905 61.300 0.024 0.000 1.453 15 I CB -0.104 37.922 38.000 0.043 0.000 1.092 15 I HN 0.601 nan 8.210 nan 0.000 0.452 16 E N -0.187 120.031 120.200 0.031 0.000 2.285 16 E HA -0.149 4.203 4.350 0.002 0.000 0.194 16 E C 1.194 177.809 176.600 0.025 0.000 0.997 16 E CA 0.799 57.227 56.400 0.047 0.000 0.845 16 E CB -0.089 29.625 29.700 0.024 0.000 0.782 16 E HN 0.566 nan 8.360 nan 0.000 0.491 17 D N 0.658 121.046 120.400 -0.019 0.000 2.371 17 D HA -0.043 4.599 4.640 0.002 0.000 0.221 17 D C 0.329 176.566 176.300 -0.105 0.000 0.986 17 D CA 0.350 54.317 54.000 -0.055 0.000 0.899 17 D CB 0.240 40.999 40.800 -0.069 0.000 0.902 17 D HN -0.033 nan 8.370 nan 0.000 0.530 18 V N 1.682 121.518 119.914 -0.130 0.000 2.521 18 V HA 0.001 4.122 4.120 0.002 0.000 0.286 18 V C 0.488 176.272 176.094 -0.516 0.000 1.034 18 V CA -0.038 62.057 62.300 -0.341 0.000 1.045 18 V CB 0.897 32.474 31.823 -0.409 0.000 0.974 18 V HN -0.039 nan 8.190 nan 0.000 0.480 19 Q N 3.489 122.972 119.800 -0.527 0.000 2.230 19 Q HA 0.644 4.986 4.340 0.002 0.000 0.253 19 Q C -1.178 174.438 176.000 -0.640 0.000 0.919 19 Q CA -0.089 55.478 55.803 -0.395 0.000 0.908 19 Q CB 1.696 30.315 28.738 -0.198 0.000 1.245 19 Q HN 0.643 nan 8.270 nan 0.000 0.437 20 F N 1.482 121.409 119.950 -0.038 0.000 2.561 20 F HA 0.560 5.088 4.527 0.002 0.000 0.321 20 F C -1.718 174.064 175.800 -0.031 0.000 1.065 20 F CA -2.185 55.793 58.000 -0.036 0.000 0.934 20 F CB 0.682 39.663 39.000 -0.032 0.000 1.215 20 F HN 0.443 nan 8.300 nan 0.000 0.471 21 P HA 0.461 nan 4.420 nan 0.000 0.276 21 P C -1.178 176.134 177.300 0.020 0.000 1.244 21 P CA -0.376 62.816 63.100 0.154 0.000 0.801 21 P CB 1.420 33.175 31.700 0.092 0.000 1.006 22 C N -0.100 119.200 119.300 -0.001 0.000 3.173 22 C HA 0.743 5.204 4.460 0.002 0.000 0.310 22 C C -0.852 174.095 174.990 -0.072 0.000 1.306 22 C CA -1.046 57.914 59.018 -0.097 0.000 1.426 22 C CB 0.486 28.083 27.740 -0.238 0.000 1.800 22 C HN 0.518 nan 8.230 nan 0.000 0.470 23 L N 2.323 123.496 121.223 -0.085 0.000 2.317 23 L HA 0.786 5.127 4.340 0.002 0.000 0.281 23 L C 0.506 177.284 176.870 -0.153 0.000 1.024 23 L CA -0.146 54.654 54.840 -0.066 0.000 0.810 23 L CB 1.568 43.682 42.059 0.091 0.000 1.240 23 L HN 1.089 nan 8.230 nan 0.000 0.427 24 A N 1.665 124.346 122.820 -0.231 0.000 2.423 24 A HA 0.944 5.265 4.320 0.002 0.000 0.304 24 A C -0.459 176.977 177.584 -0.247 0.000 1.104 24 A CA -0.372 51.492 52.037 -0.288 0.000 0.757 24 A CB 2.046 20.793 19.000 -0.422 0.000 1.313 24 A HN 0.673 nan 8.150 nan 0.000 0.423 25 T N -1.215 113.308 114.554 -0.053 0.000 2.816 25 T HA 0.812 5.163 4.350 0.002 0.000 0.299 25 T C -3.350 171.409 174.700 0.099 0.000 1.230 25 T CA -1.739 60.413 62.100 0.088 0.000 1.007 25 T CB 1.881 70.762 68.868 0.022 0.000 1.289 25 T HN 0.457 nan 8.240 nan 0.000 0.508 26 P HA 0.268 nan 4.420 nan 0.000 0.279 26 P C -1.050 176.035 177.300 -0.359 0.000 1.239 26 P CA -0.513 62.372 63.100 -0.357 0.000 0.789 26 P CB 0.822 31.904 31.700 -1.029 0.000 0.933 27 K N 3.805 124.056 120.400 -0.248 0.000 2.262 27 K HA 0.270 4.591 4.320 0.002 0.000 0.282 27 K C -0.397 176.118 176.600 -0.142 0.000 1.066 27 K CA -0.802 55.373 56.287 -0.186 0.000 0.901 27 K CB 0.058 32.486 32.500 -0.119 0.000 1.089 27 K HN 0.307 nan 8.250 nan 0.000 0.476 28 I N 2.856 123.326 120.570 -0.166 0.000 2.581 28 I HA -0.015 4.156 4.170 0.002 0.000 0.288 28 I C 1.027 177.174 176.117 0.051 0.000 1.047 28 I CA 0.019 61.262 61.300 -0.094 0.000 1.374 28 I CB 0.751 38.593 38.000 -0.264 0.000 1.423 28 I HN 0.480 nan 8.210 nan 0.000 0.549 29 D N 4.220 124.698 120.400 0.130 0.000 3.072 29 D HA 0.250 4.891 4.640 0.002 0.000 0.250 29 D C 0.421 176.917 176.300 0.327 0.000 1.304 29 D CA 0.002 54.098 54.000 0.160 0.000 0.861 29 D CB -0.257 40.626 40.800 0.138 0.000 1.062 29 D HN 0.633 nan 8.370 nan 0.000 0.481 30 G N -0.353 108.622 108.800 0.292 0.000 2.940 30 G HA2 0.555 4.516 3.960 0.002 0.000 0.164 30 G HA3 0.555 4.516 3.960 0.002 0.000 0.164 30 G C -0.282 174.830 174.900 0.353 0.000 1.326 30 G CA -0.566 44.738 45.100 0.340 0.000 1.020 30 G HN 0.255 nan 8.290 nan 0.000 0.586 31 I N 0.404 121.120 120.570 0.243 0.000 2.436 31 I HA 0.346 4.517 4.170 0.002 0.000 0.289 31 I C -0.042 176.191 176.117 0.193 0.000 1.010 31 I CA -0.847 60.578 61.300 0.209 0.000 1.098 31 I CB 2.064 40.139 38.000 0.124 0.000 1.266 31 I HN 0.259 nan 8.210 nan 0.000 0.434 32 R N 4.079 124.706 120.500 0.212 0.000 2.570 32 R HA 0.304 4.645 4.340 0.002 0.000 0.277 32 R C -0.596 175.831 176.300 0.211 0.000 1.039 32 R CA 0.513 56.752 56.100 0.233 0.000 1.065 32 R CB 0.569 31.023 30.300 0.258 0.000 0.964 32 R HN 0.658 nan 8.270 nan 0.000 0.428 33 S N 3.245 119.075 115.700 0.217 0.000 2.626 33 S HA 0.459 4.930 4.470 0.002 0.000 0.275 33 S C -1.545 173.181 174.600 0.210 0.000 1.175 33 S CA -0.773 57.550 58.200 0.205 0.000 0.982 33 S CB 0.824 64.156 63.200 0.219 0.000 1.093 33 S HN 0.301 nan 8.310 nan 0.000 0.472 34 V N 4.911 124.907 119.914 0.137 0.000 2.630 34 V HA 0.573 4.695 4.120 0.002 0.000 0.305 34 V C 0.231 176.292 176.094 -0.055 0.000 1.046 34 V CA -0.909 61.450 62.300 0.099 0.000 0.934 34 V CB 1.865 33.786 31.823 0.164 0.000 1.003 34 V HN 0.796 nan 8.190 nan 0.000 0.451 35 K N 2.949 123.308 120.400 -0.067 0.000 2.264 35 K HA 0.433 4.755 4.320 0.002 0.000 0.277 35 K C -0.867 175.654 176.600 -0.133 0.000 1.067 35 K CA -0.403 55.799 56.287 -0.142 0.000 0.900 35 K CB 0.694 33.080 32.500 -0.189 0.000 1.124 35 K HN 0.644 nan 8.250 nan 0.000 0.469 36 Q N 2.934 122.623 119.800 -0.185 0.000 2.771 36 Q HA 0.202 4.543 4.340 0.002 0.000 0.247 36 Q C -0.406 175.509 176.000 -0.142 0.000 0.986 36 Q CA 0.069 55.770 55.803 -0.170 0.000 0.713 36 Q CB 1.092 29.654 28.738 -0.294 0.000 1.241 36 Q HN 0.939 nan 8.270 nan 0.000 0.488 37 T N -0.044 114.448 114.554 -0.103 0.000 13.029 37 T HA -0.324 4.028 4.350 0.002 0.000 0.417 37 T C 0.292 174.932 174.700 -0.101 0.000 1.457 37 T CA 2.186 64.235 62.100 -0.086 0.000 2.388 37 T CB -0.755 68.069 68.868 -0.075 0.000 2.799 37 T HN 0.733 nan 8.240 nan 0.000 0.661 38 Q N 0.400 120.127 119.800 -0.121 0.000 3.017 38 Q HA 0.775 5.116 4.340 0.002 0.000 0.299 38 Q C -0.814 175.094 176.000 -0.152 0.000 1.046 38 Q CA -1.260 54.469 55.803 -0.124 0.000 0.821 38 Q CB 0.937 29.612 28.738 -0.104 0.000 1.481 38 Q HN 0.254 nan 8.270 nan 0.000 0.494 39 M N 1.873 121.387 119.600 -0.142 0.000 2.108 39 M HA 0.433 4.914 4.480 0.002 0.000 0.354 39 M C -0.890 175.334 176.300 -0.128 0.000 1.229 39 M CA -0.120 55.097 55.300 -0.139 0.000 1.081 39 M CB 0.333 32.857 32.600 -0.128 0.000 1.606 39 M HN 0.581 nan 8.290 nan 0.000 0.467 40 L N 1.426 122.558 121.223 -0.152 0.000 2.313 40 L HA 0.637 4.978 4.340 0.002 0.000 0.268 40 L C 0.765 177.625 176.870 -0.017 0.000 1.010 40 L CA -0.763 53.987 54.840 -0.149 0.000 0.814 40 L CB 1.983 43.806 42.059 -0.394 0.000 1.304 40 L HN 0.776 nan 8.230 nan 0.000 0.441 41 S N 0.076 115.811 115.700 0.057 0.000 2.713 41 S HA 0.292 4.763 4.470 0.002 0.000 0.277 41 S C 0.966 175.734 174.600 0.279 0.000 1.168 41 S CA -0.549 57.737 58.200 0.143 0.000 0.994 41 S CB 1.280 64.550 63.200 0.117 0.000 1.054 41 S HN 0.703 nan 8.310 nan 0.000 0.555 42 R N 0.090 120.757 120.500 0.279 0.000 2.139 42 R HA -0.120 4.221 4.340 0.002 0.000 0.243 42 R C 1.414 177.984 176.300 0.450 0.000 1.145 42 R CA 1.953 58.256 56.100 0.338 0.000 0.976 42 R CB -1.032 29.415 30.300 0.245 0.000 0.866 42 R HN 0.900 nan 8.270 nan 0.000 0.449 43 T N -3.089 111.698 114.554 0.388 0.000 3.244 43 T HA 0.131 4.482 4.350 0.002 0.000 0.254 43 T C 0.165 175.055 174.700 0.317 0.000 1.024 43 T CA -0.438 61.904 62.100 0.403 0.000 0.920 43 T CB -0.083 68.923 68.868 0.230 0.000 1.042 43 T HN 0.199 nan 8.240 nan 0.000 0.572 44 F N 1.125 121.161 119.950 0.144 0.000 3.090 44 F HA -0.183 4.345 4.527 0.002 0.000 0.282 44 F C 0.466 176.230 175.800 -0.059 0.000 0.923 44 F CA 0.127 58.142 58.000 0.025 0.000 0.977 44 F CB -1.984 36.961 39.000 -0.091 0.000 0.954 44 F HN 0.372 nan 8.300 nan 0.000 0.695 45 K N 0.878 121.328 120.400 0.085 0.000 2.139 45 K HA 0.487 4.809 4.320 0.002 0.000 0.243 45 K C -2.310 174.279 176.600 -0.018 0.000 0.983 45 K CA -1.837 54.459 56.287 0.014 0.000 0.890 45 K CB 1.266 33.781 32.500 0.025 0.000 1.090 45 K HN -0.160 nan 8.250 nan 0.000 0.445 46 P HA 0.088 nan 4.420 nan 0.000 0.280 46 P C -0.350 176.923 177.300 -0.044 0.000 1.244 46 P CA -0.299 62.768 63.100 -0.056 0.000 0.784 46 P CB 0.485 32.151 31.700 -0.057 0.000 0.913 47 I N 4.761 125.297 120.570 -0.057 0.000 2.671 47 I HA -0.025 4.146 4.170 0.002 0.000 0.285 47 I C 2.216 178.290 176.117 -0.071 0.000 1.148 47 I CA 0.435 61.698 61.300 -0.062 0.000 1.386 47 I CB -0.520 37.429 38.000 -0.085 0.000 1.406 47 I HN 0.432 nan 8.210 nan 0.000 0.540 48 R N 4.097 124.562 120.500 -0.057 0.000 2.136 48 R HA -0.218 4.124 4.340 0.002 0.000 0.242 48 R C 1.031 177.295 176.300 -0.060 0.000 1.131 48 R CA 1.168 57.240 56.100 -0.046 0.000 0.937 48 R CB -0.427 29.855 30.300 -0.030 0.000 0.863 48 R HN 0.639 nan 8.270 nan 0.000 0.435 49 N N 1.980 120.613 118.700 -0.113 0.000 2.380 49 N HA -0.054 4.687 4.740 0.002 0.000 0.292 49 N C 0.160 175.582 175.510 -0.147 0.000 1.302 49 N CA 0.338 53.293 53.050 -0.159 0.000 1.007 49 N CB 0.633 38.897 38.487 -0.370 0.000 1.408 49 N HN 0.057 nan 8.380 nan 0.000 0.487 50 S N 2.466 118.126 115.700 -0.067 0.000 2.387 50 S HA -0.135 4.336 4.470 0.002 0.000 0.230 50 S C 2.010 176.576 174.600 -0.056 0.000 1.035 50 S CA 1.074 59.243 58.200 -0.052 0.000 1.014 50 S CB 0.009 63.199 63.200 -0.016 0.000 0.836 50 S HN 0.497 nan 8.310 nan 0.000 0.466 51 V N 1.982 121.869 119.914 -0.044 0.000 2.287 51 V HA -0.266 3.856 4.120 0.002 0.000 0.248 51 V C 2.233 178.286 176.094 -0.068 0.000 1.053 51 V CA 1.954 64.246 62.300 -0.013 0.000 1.027 51 V CB -0.699 31.164 31.823 0.067 0.000 0.646 51 V HN 0.472 nan 8.190 nan 0.000 0.447 52 M N -0.249 119.210 119.600 -0.235 0.000 2.064 52 M HA -0.149 4.332 4.480 0.002 0.000 0.260 52 M C 2.382 178.610 176.300 -0.120 0.000 1.073 52 M CA 1.933 57.074 55.300 -0.266 0.000 1.124 52 M CB -0.771 31.478 32.600 -0.586 0.000 1.326 52 M HN 0.372 nan 8.290 nan 0.000 0.410 53 N N 0.637 119.251 118.700 -0.144 0.000 2.036 53 N HA -0.243 4.499 4.740 0.002 0.000 0.199 53 N C 1.777 177.230 175.510 -0.094 0.000 1.036 53 N CA 1.697 54.678 53.050 -0.114 0.000 0.870 53 N CB -0.346 38.081 38.487 -0.101 0.000 1.055 53 N HN 0.210 nan 8.380 nan 0.000 0.436 54 R N 0.927 121.386 120.500 -0.067 0.000 2.080 54 R HA -0.089 4.253 4.340 0.002 0.000 0.236 54 R C 2.547 178.822 176.300 -0.042 0.000 1.137 54 R CA 1.035 57.107 56.100 -0.046 0.000 0.943 54 R CB -0.896 29.392 30.300 -0.020 0.000 0.846 54 R HN 0.327 nan 8.270 nan 0.000 0.431 55 L N 0.732 121.944 121.223 -0.019 0.000 1.990 55 L HA -0.242 4.099 4.340 0.002 0.000 0.213 55 L C 2.673 179.491 176.870 -0.087 0.000 1.072 55 L CA 1.446 56.277 54.840 -0.016 0.000 0.755 55 L CB -0.490 41.588 42.059 0.032 0.000 0.889 55 L HN 0.239 nan 8.230 nan 0.000 0.432 56 L N -0.946 120.207 121.223 -0.118 0.000 2.127 56 L HA -0.225 4.116 4.340 0.002 0.000 0.211 56 L C 2.532 179.242 176.870 -0.266 0.000 1.089 56 L CA 1.450 56.138 54.840 -0.254 0.000 0.757 56 L CB -0.747 41.124 42.059 -0.313 0.000 0.899 56 L HN 0.322 nan 8.230 nan 0.000 0.434 57 T N -0.919 113.524 114.554 -0.184 0.000 2.881 57 T HA -0.173 4.178 4.350 0.002 0.000 0.270 57 T C 1.662 176.282 174.700 -0.133 0.000 1.068 57 T CA 1.243 63.246 62.100 -0.162 0.000 1.131 57 T CB -0.109 68.690 68.868 -0.114 0.000 0.871 57 T HN 0.452 nan 8.240 nan 0.000 0.479 58 E N 0.246 120.386 120.200 -0.099 0.000 2.112 58 E HA 0.027 4.379 4.350 0.002 0.000 0.190 58 E C 1.945 178.508 176.600 -0.062 0.000 0.979 58 E CA 0.494 56.862 56.400 -0.054 0.000 0.814 58 E CB 0.038 29.734 29.700 -0.007 0.000 0.762 58 E HN 0.251 nan 8.360 nan 0.000 0.460 59 L N 0.600 121.757 121.223 -0.111 0.000 2.071 59 L HA 0.081 4.422 4.340 0.002 0.000 0.201 59 L C 1.175 177.889 176.870 -0.260 0.000 1.076 59 L CA 0.883 55.644 54.840 -0.131 0.000 0.755 59 L CB -0.977 40.986 42.059 -0.161 0.000 0.915 59 L HN 0.122 nan 8.230 nan 0.000 0.445 60 L N 2.520 123.485 121.223 -0.429 0.000 2.455 60 L HA 0.117 4.458 4.340 0.002 0.000 0.272 60 L C -1.917 174.644 176.870 -0.515 0.000 1.174 60 L CA -1.318 53.126 54.840 -0.660 0.000 0.869 60 L CB 0.401 41.989 42.059 -0.785 0.000 1.130 60 L HN 0.024 nan 8.230 nan 0.000 0.474 61 P HA 0.062 nan 4.420 nan 0.000 0.278 61 P C -0.712 176.464 177.300 -0.208 0.000 1.238 61 P CA -0.615 62.210 63.100 -0.459 0.000 0.794 61 P CB 0.959 32.093 31.700 -0.944 0.000 0.955 62 E N 1.999 122.156 120.200 -0.073 0.000 2.765 62 E HA 0.158 4.509 4.350 0.002 0.000 0.256 62 E C 1.064 177.719 176.600 0.091 0.000 0.935 62 E CA 1.728 58.118 56.400 -0.015 0.000 0.954 62 E CB -1.092 28.606 29.700 -0.003 0.000 0.908 62 E HN 0.795 nan 8.360 nan 0.000 0.500 63 G N 3.233 112.071 108.800 0.063 0.000 2.207 63 G HA2 -0.202 3.759 3.960 0.002 0.000 0.216 63 G HA3 -0.202 3.759 3.960 0.002 0.000 0.216 63 G C -0.116 174.972 174.900 0.312 0.000 1.053 63 G CA 0.051 45.231 45.100 0.134 0.000 0.764 63 G HN 0.528 nan 8.290 nan 0.000 0.495 64 S N 0.015 115.823 115.700 0.179 0.000 2.462 64 S HA 0.571 5.042 4.470 0.002 0.000 0.294 64 S C -0.491 174.258 174.600 0.249 0.000 1.144 64 S CA -0.433 57.915 58.200 0.248 0.000 1.088 64 S CB 1.828 64.834 63.200 -0.323 0.000 1.009 64 S HN 0.434 nan 8.310 nan 0.000 0.484 65 D N 1.315 121.940 120.400 0.375 0.000 2.375 65 D HA 0.769 5.410 4.640 0.002 0.000 0.247 65 D C 0.090 176.158 176.300 -0.386 0.000 1.061 65 D CA 0.030 54.138 54.000 0.180 0.000 0.834 65 D CB 1.459 42.517 40.800 0.431 0.000 1.247 65 D HN 0.680 nan 8.370 nan 0.000 0.489 66 G N 2.096 110.517 108.800 -0.632 0.000 2.427 66 G HA2 0.390 4.351 3.960 0.002 0.000 0.306 66 G HA3 0.390 4.351 3.960 0.002 0.000 0.306 66 G C -1.458 173.106 174.900 -0.561 0.000 1.280 66 G CA -0.682 43.652 45.100 -1.277 0.000 0.837 66 G HN 0.378 nan 8.290 nan 0.000 0.482 67 E N -0.473 119.439 120.200 -0.479 0.000 2.293 67 E HA 0.463 4.815 4.350 0.002 0.000 0.270 67 E C -0.770 175.810 176.600 -0.032 0.000 0.879 67 E CA -0.671 55.696 56.400 -0.056 0.000 0.756 67 E CB 2.796 32.611 29.700 0.193 0.000 1.208 67 E HN 0.360 nan 8.360 nan 0.000 0.428 68 I N 1.822 122.487 120.570 0.158 0.000 2.395 68 I HA 0.209 4.380 4.170 0.002 0.000 0.289 68 I C 0.180 176.449 176.117 0.255 0.000 1.023 68 I CA -0.012 61.450 61.300 0.270 0.000 1.350 68 I CB 1.268 39.400 38.000 0.220 0.000 1.409 68 I HN 0.231 nan 8.210 nan 0.000 0.507 69 S N 7.198 123.091 115.700 0.323 0.000 2.566 69 S HA 0.495 4.966 4.470 0.002 0.000 0.273 69 S C -0.881 173.902 174.600 0.305 0.000 1.157 69 S CA -0.744 57.640 58.200 0.306 0.000 0.938 69 S CB 1.096 64.523 63.200 0.378 0.000 1.087 69 S HN 0.357 nan 8.310 nan 0.000 0.474 70 I N 4.527 125.238 120.570 0.235 0.000 2.322 70 I HA 0.285 4.456 4.170 0.002 0.000 0.292 70 I C 0.757 176.997 176.117 0.205 0.000 1.060 70 I CA -0.297 61.138 61.300 0.225 0.000 1.309 70 I CB 0.399 38.502 38.000 0.172 0.000 1.415 70 I HN 0.689 nan 8.210 nan 0.000 0.492 71 E N 4.375 124.697 120.200 0.203 0.000 2.452 71 E HA 0.093 4.444 4.350 0.002 0.000 0.261 71 E C 1.362 178.037 176.600 0.125 0.000 0.987 71 E CA 0.928 57.431 56.400 0.172 0.000 0.926 71 E CB 0.599 30.387 29.700 0.147 0.000 0.934 71 E HN 0.892 nan 8.360 nan 0.000 0.452 72 G N 2.360 111.221 108.800 0.101 0.000 2.674 72 G HA2 -0.398 3.563 3.960 0.002 0.000 0.236 72 G HA3 -0.398 3.563 3.960 0.002 0.000 0.236 72 G C 0.667 175.611 174.900 0.074 0.000 1.178 72 G CA 0.679 45.821 45.100 0.070 0.000 0.721 72 G HN 0.907 nan 8.290 nan 0.000 0.515 73 A N 0.584 123.459 122.820 0.093 0.000 2.409 73 A HA 0.591 4.912 4.320 0.002 0.000 0.246 73 A C 1.212 178.855 177.584 0.097 0.000 1.099 73 A CA 1.551 53.641 52.037 0.087 0.000 0.789 73 A CB -0.111 18.946 19.000 0.094 0.000 1.053 73 A HN 1.992 nan 8.150 nan 0.000 0.503 74 T N -2.074 112.533 114.554 0.088 0.000 2.788 74 T HA 0.350 4.701 4.350 0.002 0.000 0.280 74 T C 0.817 175.612 174.700 0.160 0.000 0.984 74 T CA 0.378 62.547 62.100 0.115 0.000 0.972 74 T CB 0.263 69.184 68.868 0.090 0.000 1.039 74 T HN 0.604 nan 8.240 nan 0.000 0.530 75 F N 1.984 121.963 119.950 0.048 0.000 2.084 75 F HA -0.052 4.476 4.527 0.002 0.000 0.296 75 F C 2.735 178.566 175.800 0.052 0.000 1.111 75 F CA 1.733 59.769 58.000 0.060 0.000 1.224 75 F CB -0.595 38.441 39.000 0.059 0.000 0.991 75 F HN 0.596 nan 8.300 nan 0.000 0.471 76 Q N 0.108 119.937 119.800 0.049 0.000 2.197 76 Q HA -0.224 4.117 4.340 0.002 0.000 0.207 76 Q C 1.621 177.566 176.000 -0.092 0.000 0.984 76 Q CA 1.774 57.543 55.803 -0.057 0.000 0.869 76 Q CB -1.070 27.691 28.738 0.038 0.000 0.906 76 Q HN 0.464 nan 8.270 nan 0.000 0.426 77 D N 0.829 121.207 120.400 -0.037 0.000 2.091 77 D HA -0.068 4.573 4.640 0.002 0.000 0.199 77 D C 1.847 178.113 176.300 -0.056 0.000 0.980 77 D CA 1.778 55.767 54.000 -0.017 0.000 0.831 77 D CB -0.183 40.635 40.800 0.029 0.000 0.987 77 D HN 0.263 nan 8.370 nan 0.000 0.460 78 T N 0.622 115.127 114.554 -0.081 0.000 2.759 78 T HA -0.124 4.227 4.350 0.002 0.000 0.269 78 T C 1.990 176.561 174.700 -0.214 0.000 1.042 78 T CA 1.651 63.690 62.100 -0.103 0.000 1.140 78 T CB -0.529 68.310 68.868 -0.049 0.000 0.864 78 T HN 0.141 nan 8.240 nan 0.000 0.455 79 T N 1.533 115.863 114.554 -0.374 0.000 2.665 79 T HA -0.162 4.189 4.350 0.002 0.000 0.268 79 T C 2.300 176.888 174.700 -0.187 0.000 1.035 79 T CA 1.703 63.587 62.100 -0.361 0.000 1.151 79 T CB -0.525 68.084 68.868 -0.432 0.000 0.862 79 T HN 0.457 nan 8.240 nan 0.000 0.438 80 S N 0.984 116.606 115.700 -0.130 0.000 2.387 80 S HA 0.073 4.545 4.470 0.002 0.000 0.226 80 S C 2.220 176.764 174.600 -0.094 0.000 1.026 80 S CA 0.985 59.148 58.200 -0.063 0.000 0.972 80 S CB -0.443 62.753 63.200 -0.007 0.000 0.814 80 S HN 0.496 nan 8.310 nan 0.000 0.477 81 A N 0.160 122.902 122.820 -0.130 0.000 2.248 81 A HA 0.228 4.549 4.320 0.002 0.000 0.210 81 A C 1.686 178.993 177.584 -0.461 0.000 1.174 81 A CA 1.105 52.990 52.037 -0.253 0.000 0.750 81 A CB -0.258 18.670 19.000 -0.120 0.000 0.780 81 A HN 0.500 nan 8.150 nan 0.000 0.478 82 V N -1.933 117.803 119.914 -0.297 0.000 3.350 82 V HA 0.047 4.168 4.120 0.002 0.000 0.246 82 V C 1.747 177.740 176.094 -0.169 0.000 1.363 82 V CA 0.495 62.629 62.300 -0.277 0.000 1.162 82 V CB -0.009 31.695 31.823 -0.198 0.000 0.947 82 V HN 0.407 nan 8.190 nan 0.000 0.454 83 M N 0.466 119.997 119.600 -0.115 0.000 2.618 83 M HA 0.180 4.662 4.480 0.002 0.000 0.240 83 M C 0.536 176.823 176.300 -0.021 0.000 1.123 83 M CA 0.697 55.963 55.300 -0.057 0.000 1.060 83 M CB -0.726 31.849 32.600 -0.041 0.000 1.535 83 M HN 0.224 nan 8.290 nan 0.000 0.507 84 T N 0.239 114.791 114.554 -0.004 0.000 2.829 84 T HA 0.486 4.837 4.350 0.002 0.000 0.282 84 T C 0.894 175.685 174.700 0.152 0.000 0.990 84 T CA -0.600 61.565 62.100 0.109 0.000 1.028 84 T CB 1.790 70.819 68.868 0.268 0.000 0.951 84 T HN 0.387 nan 8.240 nan 0.000 0.460 85 G N 2.183 111.049 108.800 0.111 0.000 3.102 85 G HA2 0.133 4.094 3.960 0.002 0.000 0.264 85 G HA3 0.133 4.094 3.960 0.002 0.000 0.264 85 G C -0.090 174.881 174.900 0.118 0.000 0.788 85 G CA -0.224 44.923 45.100 0.080 0.000 2.029 85 G HN 0.674 nan 8.290 nan 0.000 0.608 86 H N 0.297 119.362 119.070 -0.008 0.000 2.886 86 H HA 0.120 4.677 4.556 0.002 0.000 0.329 86 H C 1.437 176.779 175.328 0.024 0.000 1.044 86 H CA 0.334 56.402 56.048 0.033 0.000 1.456 86 H CB 1.481 31.308 29.762 0.107 0.000 1.464 86 H HN 0.369 nan 8.280 nan 0.000 0.573 87 K N 1.875 122.319 120.400 0.073 0.000 2.098 87 K HA 0.049 4.370 4.320 0.002 0.000 0.203 87 K C 0.189 176.838 176.600 0.083 0.000 1.051 87 K CA 0.772 57.089 56.287 0.049 0.000 0.957 87 K CB 0.377 32.881 32.500 0.006 0.000 0.738 87 K HN 0.327 nan 8.250 nan 0.000 0.447 88 M N 0.440 120.103 119.600 0.104 0.000 2.151 88 M HA 0.241 4.723 4.480 0.002 0.000 0.290 88 M C -2.062 174.368 176.300 0.216 0.000 0.965 88 M CA -0.926 54.448 55.300 0.123 0.000 0.930 88 M CB 1.484 34.120 32.600 0.059 0.000 1.560 88 M HN 0.050 nan 8.290 nan 0.000 0.438 89 Y N 5.292 125.653 120.300 0.102 0.000 2.376 89 Y HA 0.498 5.049 4.550 0.002 0.000 0.326 89 Y C 0.176 176.123 175.900 0.079 0.000 0.970 89 Y CA -0.204 57.955 58.100 0.098 0.000 1.248 89 Y CB 1.042 39.486 38.460 -0.027 0.000 1.117 89 Y HN 0.833 nan 8.280 nan 0.000 0.476 90 N N 3.651 122.244 118.700 -0.179 0.000 2.402 90 N HA 0.077 4.818 4.740 0.002 0.000 0.174 90 N C 0.561 176.008 175.510 -0.105 0.000 1.027 90 N CA 0.537 53.542 53.050 -0.075 0.000 0.891 90 N CB 0.120 38.569 38.487 -0.064 0.000 1.016 90 N HN 0.591 nan 8.380 nan 0.000 0.439 91 A N 1.995 124.570 122.820 -0.409 0.000 2.547 91 A HA 0.042 4.363 4.320 0.002 0.000 0.233 91 A C 0.550 178.266 177.584 0.219 0.000 1.067 91 A CA 0.245 52.168 52.037 -0.190 0.000 0.763 91 A CB 0.269 19.046 19.000 -0.373 0.000 1.007 91 A HN 0.132 nan 8.150 nan 0.000 0.506 92 K N -0.402 120.137 120.400 0.231 0.000 2.107 92 K HA 0.599 4.920 4.320 0.002 0.000 0.251 92 K C -0.680 176.196 176.600 0.461 0.000 1.012 92 K CA 0.211 56.668 56.287 0.283 0.000 0.920 92 K CB 0.675 33.254 32.500 0.130 0.000 1.033 92 K HN 0.711 nan 8.250 nan 0.000 0.478 93 F N -3.037 116.979 119.950 0.109 0.000 2.725 93 F HA 0.393 4.921 4.527 0.002 0.000 0.309 93 F C -1.309 174.522 175.800 0.052 0.000 1.132 93 F CA -1.037 57.017 58.000 0.090 0.000 0.957 93 F CB 0.978 40.019 39.000 0.068 0.000 1.286 93 F HN 0.294 nan 8.300 nan 0.000 0.440 94 S N 0.918 116.680 115.700 0.102 0.000 2.664 94 S HA 0.632 5.104 4.470 0.002 0.000 0.304 94 S C -2.036 172.639 174.600 0.125 0.000 1.099 94 S CA -0.736 57.436 58.200 -0.047 0.000 1.003 94 S CB 1.892 65.052 63.200 -0.066 0.000 1.092 94 S HN 0.777 nan 8.310 nan 0.000 0.525 95 Y N 1.264 121.479 120.300 -0.141 0.000 2.322 95 Y HA 0.448 4.999 4.550 0.002 0.000 0.324 95 Y C -1.882 173.982 175.900 -0.061 0.000 1.027 95 Y CA -0.892 57.197 58.100 -0.018 0.000 1.179 95 Y CB 0.523 38.940 38.460 -0.071 0.000 1.136 95 Y HN 0.639 nan 8.280 nan 0.000 0.449 96 Y N 5.557 125.684 120.300 -0.289 0.000 2.539 96 Y HA 0.098 4.649 4.550 0.002 0.000 0.352 96 Y C -0.459 175.290 175.900 -0.253 0.000 1.004 96 Y CA -0.297 57.738 58.100 -0.109 0.000 1.278 96 Y CB 0.227 38.711 38.460 0.040 0.000 1.136 96 Y HN 0.632 nan 8.280 nan 0.000 0.528 97 W N 7.740 128.971 121.300 -0.115 0.000 2.481 97 W HA 0.183 4.844 4.660 0.002 0.000 0.320 97 W C -0.442 176.092 176.519 0.026 0.000 1.209 97 W CA -1.948 55.343 57.345 -0.090 0.000 1.400 97 W CB -0.118 29.388 29.460 0.077 0.000 1.361 97 W HN 0.563 nan 8.180 nan 0.000 0.456 98 F N 1.617 121.726 119.950 0.265 0.000 2.728 98 F HA 0.403 4.931 4.527 0.002 0.000 0.314 98 F C -0.167 175.720 175.800 0.145 0.000 1.094 98 F CA -0.596 57.485 58.000 0.135 0.000 1.217 98 F CB -0.127 38.959 39.000 0.143 0.000 1.056 98 F HN 0.012 nan 8.300 nan 0.000 0.577 99 D N -0.835 119.793 120.400 0.379 0.000 2.602 99 D HA 0.312 4.953 4.640 0.002 0.000 0.236 99 D C -2.284 174.251 176.300 0.392 0.000 1.209 99 D CA -0.332 53.941 54.000 0.455 0.000 0.831 99 D CB 2.584 43.837 40.800 0.756 0.000 1.478 99 D HN -0.069 nan 8.370 nan 0.000 0.438 100 Y N 1.514 121.919 120.300 0.175 0.000 2.298 100 Y HA 0.375 4.926 4.550 0.002 0.000 0.322 100 Y C -1.710 174.246 175.900 0.093 0.000 1.138 100 Y CA -0.797 57.398 58.100 0.158 0.000 1.127 100 Y CB 1.088 39.565 38.460 0.028 0.000 1.178 100 Y HN 0.087 nan 8.280 nan 0.000 0.428 101 V N 6.947 126.855 119.914 -0.009 0.000 2.277 101 V HA 0.191 4.312 4.120 0.002 0.000 0.269 101 V C 0.945 176.831 176.094 -0.348 0.000 1.036 101 V CA 0.472 62.655 62.300 -0.196 0.000 0.821 101 V CB 0.580 32.282 31.823 -0.202 0.000 1.052 101 V HN 0.942 nan 8.190 nan 0.000 0.462 102 T N 0.552 114.797 114.554 -0.515 0.000 2.735 102 T HA -0.085 4.266 4.350 0.002 0.000 0.256 102 T C 0.955 175.546 174.700 -0.182 0.000 1.042 102 T CA 1.469 63.303 62.100 -0.443 0.000 1.147 102 T CB 0.065 68.680 68.868 -0.422 0.000 0.865 102 T HN 0.691 nan 8.240 nan 0.000 0.421 103 D N -0.072 120.251 120.400 -0.128 0.000 3.093 103 D HA 0.077 4.718 4.640 0.002 0.000 0.206 103 D C -0.221 176.063 176.300 -0.026 0.000 1.512 103 D CA -0.263 53.704 54.000 -0.055 0.000 1.420 103 D CB -0.542 40.235 40.800 -0.038 0.000 1.166 103 D HN 0.272 nan 8.370 nan 0.000 0.285 104 D N 2.562 122.945 120.400 -0.028 0.000 2.316 104 D HA 0.171 4.812 4.640 0.002 0.000 0.245 104 D C -1.586 174.703 176.300 -0.018 0.000 1.171 104 D CA -1.945 52.049 54.000 -0.011 0.000 0.856 104 D CB 1.853 42.646 40.800 -0.012 0.000 1.090 104 D HN -0.041 nan 8.370 nan 0.000 0.476 105 P HA 0.015 nan 4.420 nan 0.000 0.252 105 P C 0.784 178.050 177.300 -0.057 0.000 1.265 105 P CA 0.287 63.361 63.100 -0.043 0.000 0.775 105 P CB 0.223 31.845 31.700 -0.130 0.000 1.128 106 L N -1.285 119.915 121.223 -0.039 0.000 2.766 106 L HA 0.248 4.590 4.340 0.002 0.000 0.242 106 L C 1.201 178.065 176.870 -0.010 0.000 1.136 106 L CA -0.272 54.546 54.840 -0.036 0.000 0.933 106 L CB 0.143 42.178 42.059 -0.040 0.000 1.241 106 L HN -0.113 nan 8.230 nan 0.000 0.522 107 K N 2.202 122.602 120.400 0.001 0.000 2.379 107 K HA 0.119 4.440 4.320 0.002 0.000 0.284 107 K C -0.099 176.518 176.600 0.029 0.000 1.044 107 K CA -0.326 55.964 56.287 0.005 0.000 0.974 107 K CB 0.634 33.128 32.500 -0.009 0.000 0.962 107 K HN -0.034 nan 8.250 nan 0.000 0.474 108 K N 3.404 123.818 120.400 0.023 0.000 2.550 108 K HA -0.189 4.132 4.320 0.002 0.000 0.280 108 K C 0.757 177.402 176.600 0.074 0.000 0.987 108 K CA 0.202 56.516 56.287 0.046 0.000 1.048 108 K CB 0.094 32.609 32.500 0.026 0.000 0.879 108 K HN 0.495 nan 8.250 nan 0.000 0.491 109 Y N 4.730 125.026 120.300 -0.006 0.000 2.062 109 Y HA -0.344 4.208 4.550 0.002 0.000 0.276 109 Y C 1.605 177.506 175.900 0.000 0.000 1.189 109 Y CA 2.241 60.344 58.100 0.004 0.000 1.130 109 Y CB -0.313 38.135 38.460 -0.021 0.000 0.959 109 Y HN 0.628 nan 8.280 nan 0.000 0.499 110 I N -1.226 119.276 120.570 -0.113 0.000 2.145 110 I HA -0.349 3.822 4.170 0.002 0.000 0.244 110 I C 1.930 177.938 176.117 -0.182 0.000 1.075 110 I CA 2.051 63.234 61.300 -0.195 0.000 1.332 110 I CB -0.866 37.100 38.000 -0.057 0.000 1.033 110 I HN 0.187 nan 8.210 nan 0.000 0.410 111 D N 1.310 121.650 120.400 -0.099 0.000 2.117 111 D HA -0.115 4.527 4.640 0.002 0.000 0.198 111 D C 2.414 178.663 176.300 -0.084 0.000 0.982 111 D CA 1.132 55.090 54.000 -0.070 0.000 0.828 111 D CB -0.262 40.517 40.800 -0.034 0.000 0.967 111 D HN 0.465 nan 8.370 nan 0.000 0.464 112 R N 0.661 121.105 120.500 -0.094 0.000 2.120 112 R HA -0.065 4.277 4.340 0.002 0.000 0.234 112 R C 2.420 178.651 176.300 -0.116 0.000 1.123 112 R CA 0.571 56.632 56.100 -0.065 0.000 0.975 112 R CB -0.384 29.927 30.300 0.018 0.000 0.866 112 R HN 0.129 nan 8.270 nan 0.000 0.446 113 V N 1.039 120.786 119.914 -0.278 0.000 2.307 113 V HA -0.205 3.917 4.120 0.002 0.000 0.245 113 V C 2.243 178.230 176.094 -0.179 0.000 1.045 113 V CA 1.867 63.980 62.300 -0.311 0.000 1.024 113 V CB -0.453 31.100 31.823 -0.450 0.000 0.651 113 V HN 0.217 nan 8.190 nan 0.000 0.449 114 E N 0.974 121.095 120.200 -0.131 0.000 2.070 114 E HA -0.262 4.090 4.350 0.002 0.000 0.197 114 E C 1.724 178.320 176.600 -0.007 0.000 1.004 114 E CA 1.957 58.320 56.400 -0.063 0.000 0.805 114 E CB -0.417 29.255 29.700 -0.046 0.000 0.744 114 E HN 0.639 nan 8.360 nan 0.000 0.451 115 D N -0.772 119.641 120.400 0.023 0.000 2.182 115 D HA -0.160 4.481 4.640 0.002 0.000 0.201 115 D C 1.849 178.302 176.300 0.254 0.000 0.986 115 D CA 1.189 55.271 54.000 0.137 0.000 0.847 115 D CB -0.159 40.692 40.800 0.085 0.000 0.942 115 D HN 0.267 nan 8.370 nan 0.000 0.467 116 M N 0.104 119.748 119.600 0.073 0.000 2.156 116 M HA -0.134 4.348 4.480 0.002 0.000 0.264 116 M C 1.593 177.786 176.300 -0.179 0.000 1.067 116 M CA 1.386 56.512 55.300 -0.289 0.000 1.131 116 M CB 0.166 32.323 32.600 -0.738 0.000 1.368 116 M HN -0.164 nan 8.290 nan 0.000 0.416 117 K N 0.227 120.566 120.400 -0.103 0.000 2.026 117 K HA -0.142 4.179 4.320 0.002 0.000 0.208 117 K C 1.565 178.196 176.600 0.051 0.000 1.048 117 K CA 2.037 58.303 56.287 -0.034 0.000 0.929 117 K CB -0.533 31.944 32.500 -0.037 0.000 0.713 117 K HN 0.542 nan 8.250 nan 0.000 0.439 118 N N 0.135 118.886 118.700 0.085 0.000 2.069 118 N HA -0.223 4.518 4.740 0.002 0.000 0.191 118 N C 1.848 177.467 175.510 0.182 0.000 1.031 118 N CA 1.143 54.263 53.050 0.116 0.000 0.852 118 N CB -0.255 38.307 38.487 0.126 0.000 1.018 118 N HN 0.161 nan 8.380 nan 0.000 0.423 119 Y N 1.890 122.285 120.300 0.159 0.000 2.193 119 Y HA -0.211 4.341 4.550 0.002 0.000 0.285 119 Y C 1.941 177.993 175.900 0.255 0.000 1.166 119 Y CA 1.383 59.635 58.100 0.253 0.000 1.181 119 Y CB -0.193 38.422 38.460 0.260 0.000 0.976 119 Y HN 0.081 nan 8.280 nan 0.000 0.520 120 I N -1.092 119.639 120.570 0.270 0.000 2.202 120 I HA -0.333 3.839 4.170 0.002 0.000 0.242 120 I C 2.176 178.306 176.117 0.021 0.000 1.091 120 I CA 1.779 63.171 61.300 0.154 0.000 1.368 120 I CB -0.840 37.248 38.000 0.146 0.000 1.058 120 I HN 0.152 nan 8.210 nan 0.000 0.410 121 T N 0.662 115.228 114.554 0.020 0.000 2.737 121 T HA -0.143 4.209 4.350 0.002 0.000 0.269 121 T C 1.881 176.527 174.700 -0.089 0.000 1.040 121 T CA 1.433 63.521 62.100 -0.021 0.000 1.142 121 T CB -0.381 68.483 68.868 -0.006 0.000 0.861 121 T HN 0.162 nan 8.240 nan 0.000 0.456 122 V N 0.341 120.165 119.914 -0.151 0.000 2.719 122 V HA -0.007 4.114 4.120 0.002 0.000 0.252 122 V C 0.600 176.301 176.094 -0.656 0.000 1.065 122 V CA 1.163 63.239 62.300 -0.373 0.000 1.086 122 V CB -0.578 30.985 31.823 -0.434 0.000 0.700 122 V HN 0.590 nan 8.190 nan 0.000 0.467 123 H N -1.533 117.333 119.070 -0.339 0.000 2.535 123 H HA 0.298 4.855 4.556 0.002 0.000 0.232 123 H C -2.064 172.889 175.328 -0.624 0.000 1.405 123 H CA -1.697 54.010 56.048 -0.568 0.000 1.224 123 H CB 0.361 29.678 29.762 -0.741 0.000 1.763 123 H HN 0.188 nan 8.280 nan 0.000 0.529 124 P HA -0.266 nan 4.420 nan 0.000 0.217 124 P C 1.547 178.790 177.300 -0.095 0.000 1.148 124 P CA 1.428 64.469 63.100 -0.098 0.000 0.834 124 P CB 0.099 31.792 31.700 -0.012 0.000 0.783 125 H N -0.201 118.889 119.070 0.034 0.000 2.457 125 H HA -0.121 4.437 4.556 0.002 0.000 0.297 125 H C 1.864 177.218 175.328 0.044 0.000 1.092 125 H CA 1.426 57.490 56.048 0.027 0.000 1.309 125 H CB -1.507 28.264 29.762 0.014 0.000 1.382 125 H HN 0.254 nan 8.280 nan 0.000 0.535 126 I N -0.263 120.222 120.570 -0.140 0.000 2.264 126 I HA -0.194 3.977 4.170 0.002 0.000 0.248 126 I C 1.876 178.005 176.117 0.019 0.000 1.111 126 I CA 1.367 62.653 61.300 -0.024 0.000 1.382 126 I CB -0.565 37.394 38.000 -0.068 0.000 1.060 126 I HN 0.045 nan 8.210 nan 0.000 0.418 127 L N 1.066 122.301 121.223 0.020 0.000 2.645 127 L HA 0.144 4.485 4.340 0.002 0.000 0.235 127 L C 1.241 178.134 176.870 0.038 0.000 1.150 127 L CA 0.235 55.095 54.840 0.034 0.000 0.911 127 L CB -0.459 41.627 42.059 0.046 0.000 1.077 127 L HN 0.324 nan 8.230 nan 0.000 0.438 128 E N -2.195 118.039 120.200 0.057 0.000 2.601 128 E HA 0.097 4.448 4.350 0.002 0.000 0.219 128 E C 0.246 176.887 176.600 0.068 0.000 0.964 128 E CA -0.164 56.270 56.400 0.056 0.000 1.050 128 E CB 0.254 29.986 29.700 0.053 0.000 1.068 128 E HN 0.270 nan 8.360 nan 0.000 0.496 129 H N 1.145 120.208 119.070 -0.012 0.000 3.038 129 H HA 0.049 4.606 4.556 0.002 0.000 0.338 129 H C 1.146 176.454 175.328 -0.034 0.000 1.041 129 H CA 0.957 56.990 56.048 -0.025 0.000 1.394 129 H CB 1.112 30.838 29.762 -0.060 0.000 1.357 129 H HN 0.073 nan 8.280 nan 0.000 0.600 130 A N 4.066 126.925 122.820 0.064 0.000 1.969 130 A HA -0.163 4.158 4.320 0.002 0.000 0.218 130 A C 2.289 180.004 177.584 0.219 0.000 1.169 130 A CA 1.805 53.909 52.037 0.113 0.000 0.635 130 A CB -0.196 18.804 19.000 -0.001 0.000 0.810 130 A HN 0.860 nan 8.150 nan 0.000 0.445 131 Q N -0.863 119.204 119.800 0.446 0.000 2.389 131 Q HA 0.153 4.495 4.340 0.002 0.000 0.198 131 Q C -0.214 175.658 176.000 -0.213 0.000 0.967 131 Q CA 0.372 56.239 55.803 0.107 0.000 0.863 131 Q CB 0.416 29.244 28.738 0.149 0.000 0.987 131 Q HN 0.310 nan 8.270 nan 0.000 0.557 132 V N 3.257 122.815 119.914 -0.594 0.000 2.439 132 V HA 0.136 4.257 4.120 0.002 0.000 0.271 132 V C -0.130 175.691 176.094 -0.456 0.000 1.040 132 V CA 0.119 61.884 62.300 -0.892 0.000 1.002 132 V CB 0.754 31.975 31.823 -1.003 0.000 1.000 132 V HN 0.160 nan 8.190 nan 0.000 0.477 133 K N 6.214 126.389 120.400 -0.375 0.000 2.268 133 K HA 0.473 4.794 4.320 0.002 0.000 0.276 133 K C -0.635 175.859 176.600 -0.177 0.000 1.080 133 K CA -0.524 55.649 56.287 -0.190 0.000 0.910 133 K CB 0.584 33.007 32.500 -0.129 0.000 1.163 133 K HN 0.641 nan 8.250 nan 0.000 0.465 134 I N 6.422 126.927 120.570 -0.108 0.000 2.352 134 I HA 0.181 4.353 4.170 0.002 0.000 0.290 134 I C -0.079 176.033 176.117 -0.010 0.000 1.036 134 I CA -0.486 60.795 61.300 -0.032 0.000 1.336 134 I CB 0.824 38.814 38.000 -0.016 0.000 1.407 134 I HN 0.473 nan 8.210 nan 0.000 0.497 135 I N 8.786 129.321 120.570 -0.057 0.000 2.390 135 I HA 0.307 4.479 4.170 0.002 0.000 0.283 135 I C -2.434 173.756 176.117 0.122 0.000 1.016 135 I CA -1.984 59.277 61.300 -0.065 0.000 1.151 135 I CB 1.358 39.113 38.000 -0.409 0.000 1.293 135 I HN 0.242 nan 8.210 nan 0.000 0.458 136 P HA 0.188 nan 4.420 nan 0.000 0.276 136 P C -0.546 176.840 177.300 0.144 0.000 1.253 136 P CA -0.083 63.114 63.100 0.161 0.000 0.766 136 P CB 0.535 32.288 31.700 0.088 0.000 0.845 137 L N 5.082 126.410 121.223 0.174 0.000 2.397 137 L HA 0.255 4.596 4.340 0.002 0.000 0.263 137 L C 0.166 177.107 176.870 0.118 0.000 1.136 137 L CA -0.679 54.273 54.840 0.186 0.000 1.019 137 L CB -0.132 42.088 42.059 0.268 0.000 1.352 137 L HN 0.211 nan 8.230 nan 0.000 0.420 138 I N 4.355 124.967 120.570 0.070 0.000 2.452 138 I HA 0.164 4.336 4.170 0.002 0.000 0.287 138 I C -1.390 174.760 176.117 0.056 0.000 1.079 138 I CA -2.234 59.081 61.300 0.025 0.000 1.387 138 I CB -0.142 37.862 38.000 0.008 0.000 1.404 138 I HN 0.287 nan 8.210 nan 0.000 0.522 139 P HA 0.112 nan 4.420 nan 0.000 0.269 139 P C -0.519 176.780 177.300 -0.002 0.000 1.217 139 P CA -0.074 63.069 63.100 0.072 0.000 0.783 139 P CB 1.150 32.982 31.700 0.220 0.000 0.898 140 V N 1.203 121.057 119.914 -0.099 0.000 2.581 140 V HA 0.242 4.363 4.120 0.002 0.000 0.303 140 V C 0.527 176.536 176.094 -0.141 0.000 1.041 140 V CA -0.690 61.532 62.300 -0.130 0.000 0.907 140 V CB 1.424 33.102 31.823 -0.242 0.000 0.994 140 V HN 0.563 nan 8.190 nan 0.000 0.442 141 E N 2.803 122.961 120.200 -0.070 0.000 2.180 141 E HA 0.352 4.704 4.350 0.002 0.000 0.283 141 E C -1.287 175.291 176.600 -0.035 0.000 1.061 141 E CA -0.474 55.902 56.400 -0.040 0.000 0.861 141 E CB 0.786 30.481 29.700 -0.008 0.000 1.056 141 E HN 0.420 nan 8.360 nan 0.000 0.407 142 I N 4.724 125.285 120.570 -0.016 0.000 2.354 142 I HA 0.116 4.287 4.170 0.002 0.000 0.292 142 I C 0.777 176.998 176.117 0.174 0.000 0.989 142 I CA -0.202 61.131 61.300 0.056 0.000 1.188 142 I CB 1.418 39.458 38.000 0.067 0.000 1.342 142 I HN 0.501 nan 8.210 nan 0.000 0.457 143 N N 4.999 123.759 118.700 0.100 0.000 2.282 143 N HA 0.129 4.871 4.740 0.002 0.000 0.185 143 N C -0.494 174.867 175.510 -0.249 0.000 1.099 143 N CA 0.188 53.270 53.050 0.053 0.000 0.878 143 N CB 0.298 38.779 38.487 -0.009 0.000 0.993 143 N HN 0.750 nan 8.380 nan 0.000 0.481 144 N N -0.563 117.846 118.700 -0.485 0.000 3.043 144 N HA 0.104 4.845 4.740 0.002 0.000 0.243 144 N C 0.528 175.641 175.510 -0.661 0.000 1.347 144 N CA -0.499 51.891 53.050 -1.101 0.000 0.896 144 N CB 0.821 38.974 38.487 -0.557 0.000 1.501 144 N HN -0.259 nan 8.380 nan 0.000 0.504 145 I N 0.542 120.728 120.570 -0.640 0.000 2.182 145 I HA -0.382 3.790 4.170 0.002 0.000 0.248 145 I C 2.065 178.163 176.117 -0.031 0.000 1.073 145 I CA 2.260 63.512 61.300 -0.081 0.000 1.335 145 I CB -0.641 37.336 38.000 -0.038 0.000 1.031 145 I HN 0.639 nan 8.210 nan 0.000 0.420 146 T N 0.225 114.725 114.554 -0.089 0.000 2.622 146 T HA -0.210 4.141 4.350 0.002 0.000 0.266 146 T C 1.760 176.461 174.700 0.002 0.000 1.047 146 T CA 1.722 63.800 62.100 -0.037 0.000 1.159 146 T CB -0.346 68.489 68.868 -0.055 0.000 0.863 146 T HN 0.456 nan 8.240 nan 0.000 0.422 147 E N 0.768 120.961 120.200 -0.012 0.000 2.097 147 E HA -0.125 4.227 4.350 0.002 0.000 0.196 147 E C 2.302 178.967 176.600 0.108 0.000 1.000 147 E CA 0.826 57.251 56.400 0.041 0.000 0.804 147 E CB -0.372 29.340 29.700 0.021 0.000 0.740 147 E HN 0.368 nan 8.360 nan 0.000 0.454 148 L N 1.022 122.323 121.223 0.130 0.000 1.955 148 L HA -0.250 4.091 4.340 0.002 0.000 0.213 148 L C 2.505 179.480 176.870 0.176 0.000 1.072 148 L CA 1.323 56.275 54.840 0.186 0.000 0.755 148 L CB -0.325 41.873 42.059 0.231 0.000 0.888 148 L HN 0.212 nan 8.230 nan 0.000 0.432 149 L N -0.555 120.740 121.223 0.119 0.000 2.089 149 L HA -0.305 4.036 4.340 0.002 0.000 0.213 149 L C 2.609 179.531 176.870 0.087 0.000 1.079 149 L CA 1.509 56.403 54.840 0.089 0.000 0.758 149 L CB -0.657 41.435 42.059 0.056 0.000 0.891 149 L HN 0.453 nan 8.230 nan 0.000 0.433 150 Q N -0.332 119.525 119.800 0.095 0.000 2.050 150 Q HA -0.254 4.087 4.340 0.002 0.000 0.202 150 Q C 2.119 178.187 176.000 0.114 0.000 0.980 150 Q CA 1.801 57.657 55.803 0.088 0.000 0.840 150 Q CB -0.531 28.259 28.738 0.085 0.000 0.898 150 Q HN 0.467 nan 8.270 nan 0.000 0.424 151 Y N 1.102 121.427 120.300 0.042 0.000 2.165 151 Y HA -0.229 4.322 4.550 0.002 0.000 0.286 151 Y C 2.136 178.068 175.900 0.053 0.000 1.155 151 Y CA 2.274 60.402 58.100 0.047 0.000 1.164 151 Y CB -0.267 38.219 38.460 0.043 0.000 0.978 151 Y HN 0.362 nan 8.280 nan 0.000 0.513 152 E N -0.177 120.068 120.200 0.076 0.000 2.058 152 E HA -0.271 4.080 4.350 0.002 0.000 0.194 152 E C 2.383 178.964 176.600 -0.032 0.000 0.997 152 E CA 1.460 57.867 56.400 0.012 0.000 0.801 152 E CB -0.148 29.593 29.700 0.068 0.000 0.746 152 E HN 0.451 nan 8.360 nan 0.000 0.450 153 R N 0.469 120.964 120.500 -0.008 0.000 2.091 153 R HA -0.151 4.190 4.340 0.002 0.000 0.238 153 R C 2.042 178.318 176.300 -0.040 0.000 1.136 153 R CA 1.641 57.733 56.100 -0.013 0.000 0.959 153 R CB -0.233 30.069 30.300 0.003 0.000 0.856 153 R HN 0.352 nan 8.270 nan 0.000 0.437 154 D N 0.242 120.595 120.400 -0.077 0.000 2.081 154 D HA -0.151 4.490 4.640 0.002 0.000 0.194 154 D C 2.067 178.313 176.300 -0.090 0.000 0.986 154 D CA 1.913 55.858 54.000 -0.093 0.000 0.837 154 D CB -0.532 40.189 40.800 -0.133 0.000 0.985 154 D HN 0.166 nan 8.370 nan 0.000 0.448 155 V N 0.085 119.882 119.914 -0.195 0.000 2.380 155 V HA -0.242 3.879 4.120 0.002 0.000 0.251 155 V C 2.624 178.803 176.094 0.141 0.000 1.063 155 V CA 1.366 63.692 62.300 0.042 0.000 1.055 155 V CB -1.131 30.620 31.823 -0.120 0.000 0.657 155 V HN 0.119 nan 8.190 nan 0.000 0.455 156 L N 1.717 122.957 121.223 0.029 0.000 2.017 156 L HA -0.137 4.205 4.340 0.002 0.000 0.208 156 L C 3.087 179.937 176.870 -0.034 0.000 1.073 156 L CA 2.073 56.925 54.840 0.021 0.000 0.745 156 L CB -0.842 41.223 42.059 0.010 0.000 0.894 156 L HN 0.635 nan 8.230 nan 0.000 0.432 157 S N -0.164 115.512 115.700 -0.039 0.000 2.400 157 S HA -0.222 4.249 4.470 0.002 0.000 0.232 157 S C 1.721 176.266 174.600 -0.092 0.000 1.025 157 S CA 1.060 59.227 58.200 -0.054 0.000 0.993 157 S CB -0.399 62.779 63.200 -0.036 0.000 0.808 157 S HN 0.389 nan 8.310 nan 0.000 0.478 158 K N 1.163 121.495 120.400 -0.113 0.000 2.505 158 K HA 0.240 4.562 4.320 0.002 0.000 0.192 158 K C 0.892 177.186 176.600 -0.510 0.000 1.025 158 K CA 0.318 56.464 56.287 -0.235 0.000 1.086 158 K CB -0.439 31.971 32.500 -0.149 0.000 0.840 158 K HN 0.590 nan 8.250 nan 0.000 0.514 159 G N 1.609 110.203 108.800 -0.344 0.000 2.289 159 G HA2 -0.265 3.697 3.960 0.002 0.000 0.280 159 G HA3 -0.265 3.697 3.960 0.002 0.000 0.280 159 G C -0.303 174.358 174.900 -0.399 0.000 1.089 159 G CA -0.289 44.611 45.100 -0.334 0.000 0.939 159 G HN 0.238 nan 8.290 nan 0.000 0.499 160 F N -1.114 118.828 119.950 -0.014 0.000 2.523 160 F HA 0.504 5.032 4.527 0.002 0.000 0.329 160 F C 1.524 177.350 175.800 0.042 0.000 1.061 160 F CA -0.605 57.389 58.000 -0.010 0.000 0.967 160 F CB 1.320 40.292 39.000 -0.046 0.000 1.218 160 F HN 0.133 nan 8.300 nan 0.000 0.480 161 E N 0.783 121.164 120.200 0.302 0.000 2.153 161 E HA 0.094 4.445 4.350 0.002 0.000 0.194 161 E C 0.759 177.516 176.600 0.261 0.000 0.988 161 E CA 1.093 57.672 56.400 0.297 0.000 0.811 161 E CB 0.161 29.965 29.700 0.173 0.000 0.746 161 E HN 0.870 nan 8.360 nan 0.000 0.466 162 G N -0.871 108.018 108.800 0.149 0.000 2.441 162 G HA2 0.261 4.222 3.960 0.002 0.000 0.225 162 G HA3 0.261 4.222 3.960 0.002 0.000 0.225 162 G C -1.708 173.213 174.900 0.035 0.000 1.200 162 G CA -0.138 45.018 45.100 0.093 0.000 0.947 162 G HN 0.219 nan 8.290 nan 0.000 0.484 163 V N 0.724 120.649 119.914 0.018 0.000 2.760 163 V HA 0.752 4.873 4.120 0.002 0.000 0.309 163 V C -1.041 175.033 176.094 -0.033 0.000 1.077 163 V CA -0.948 61.375 62.300 0.038 0.000 0.910 163 V CB 1.788 33.711 31.823 0.167 0.000 1.008 163 V HN 0.702 nan 8.190 nan 0.000 0.424 164 M N 7.091 126.644 119.600 -0.078 0.000 2.113 164 M HA 0.545 5.026 4.480 0.002 0.000 0.352 164 M C -0.562 175.630 176.300 -0.179 0.000 1.170 164 M CA -0.248 54.951 55.300 -0.169 0.000 1.053 164 M CB 0.746 33.189 32.600 -0.260 0.000 1.601 164 M HN 0.457 nan 8.290 nan 0.000 0.459 165 I N 4.162 124.613 120.570 -0.197 0.000 2.354 165 I HA 0.458 4.629 4.170 0.002 0.000 0.292 165 I C 0.261 176.208 176.117 -0.283 0.000 0.989 165 I CA -0.516 60.652 61.300 -0.220 0.000 1.188 165 I CB 1.114 38.996 38.000 -0.196 0.000 1.342 165 I HN 0.559 nan 8.210 nan 0.000 0.457 166 R N 4.224 124.528 120.500 -0.327 0.000 2.854 166 R HA 0.489 4.831 4.340 0.002 0.000 0.271 166 R C -0.747 175.386 176.300 -0.279 0.000 0.996 166 R CA -1.180 54.685 56.100 -0.393 0.000 0.961 166 R CB 2.540 32.400 30.300 -0.734 0.000 1.182 166 R HN 0.448 nan 8.270 nan 0.000 0.479 167 K N 2.182 122.443 120.400 -0.231 0.000 2.258 167 K HA 0.200 4.522 4.320 0.002 0.000 0.284 167 K C -1.930 174.636 176.600 -0.056 0.000 1.051 167 K CA -1.771 54.433 56.287 -0.138 0.000 0.923 167 K CB 1.192 33.618 32.500 -0.122 0.000 1.046 167 K HN 0.101 nan 8.250 nan 0.000 0.474 168 P HA -0.255 nan 4.420 nan 0.000 0.217 168 P C 0.300 177.653 177.300 0.090 0.000 1.162 168 P CA 1.586 64.734 63.100 0.081 0.000 0.901 168 P CB 0.098 31.821 31.700 0.038 0.000 0.793 169 D N -1.271 119.149 120.400 0.034 0.000 2.355 169 D HA 0.011 4.653 4.640 0.002 0.000 0.218 169 D C 1.101 177.416 176.300 0.024 0.000 1.004 169 D CA 0.172 54.188 54.000 0.027 0.000 0.880 169 D CB -0.938 39.864 40.800 0.002 0.000 0.911 169 D HN 0.037 nan 8.370 nan 0.000 0.528 170 G N 1.576 110.382 108.800 0.009 0.000 2.583 170 G HA2 0.010 3.972 3.960 0.002 0.000 0.230 170 G HA3 0.010 3.972 3.960 0.002 0.000 0.230 170 G C 0.243 175.151 174.900 0.013 0.000 1.249 170 G CA -0.023 45.063 45.100 -0.023 0.000 0.857 170 G HN 0.486 nan 8.290 nan 0.000 0.569 171 K N 0.039 120.423 120.400 -0.026 0.000 2.177 171 K HA 0.445 4.766 4.320 0.002 0.000 0.238 171 K C -0.791 175.803 176.600 -0.010 0.000 1.015 171 K CA -1.093 55.189 56.287 -0.009 0.000 0.922 171 K CB 1.215 33.680 32.500 -0.057 0.000 1.127 171 K HN 0.393 nan 8.250 nan 0.000 0.469 172 Y N 1.459 121.703 120.300 -0.093 0.000 2.724 172 Y HA 0.149 4.701 4.550 0.002 0.000 0.332 172 Y C -0.091 175.670 175.900 -0.233 0.000 1.276 172 Y CA -0.474 57.581 58.100 -0.074 0.000 1.597 172 Y CB 0.195 38.656 38.460 0.001 0.000 1.584 172 Y HN 0.560 nan 8.280 nan 0.000 0.478 173 K N 4.284 124.560 120.400 -0.207 0.000 2.484 173 K HA -0.002 4.320 4.320 0.002 0.000 0.280 173 K C -0.777 175.800 176.600 -0.039 0.000 1.013 173 K CA 0.079 56.251 56.287 -0.190 0.000 1.029 173 K CB 0.245 32.656 32.500 -0.148 0.000 0.902 173 K HN 0.642 nan 8.250 nan 0.000 0.481 174 F N 4.080 124.068 119.950 0.064 0.000 2.659 174 F HA 0.234 4.762 4.527 0.002 0.000 0.360 174 F C 1.167 176.934 175.800 -0.056 0.000 1.218 174 F CA -0.062 57.963 58.000 0.041 0.000 1.317 174 F CB 0.376 39.393 39.000 0.029 0.000 1.697 174 F HN 0.788 nan 8.300 nan 0.000 0.637 175 G N 1.118 109.964 108.800 0.076 0.000 2.324 175 G HA2 0.138 4.099 3.960 0.002 0.000 0.293 175 G HA3 0.138 4.099 3.960 0.002 0.000 0.293 175 G C -1.834 173.026 174.900 -0.066 0.000 1.297 175 G CA -1.328 43.763 45.100 -0.016 0.000 0.853 175 G HN 0.282 nan 8.290 nan 0.000 0.535 176 R N 0.589 121.040 120.500 -0.082 0.000 2.248 176 R HA 0.514 4.855 4.340 0.002 0.000 0.328 176 R C 0.924 177.159 176.300 -0.108 0.000 1.067 176 R CA 0.321 56.359 56.100 -0.103 0.000 0.924 176 R CB 0.544 30.780 30.300 -0.106 0.000 1.013 176 R HN 0.729 nan 8.270 nan 0.000 0.454 177 S N 2.794 118.416 115.700 -0.129 0.000 2.560 177 S HA -0.007 4.464 4.470 0.002 0.000 0.276 177 S C 0.143 174.671 174.600 -0.119 0.000 1.350 177 S CA 0.158 58.279 58.200 -0.132 0.000 1.024 177 S CB 0.513 63.617 63.200 -0.161 0.000 0.864 177 S HN 0.726 nan 8.310 nan 0.000 0.536 178 T N 2.385 116.873 114.554 -0.110 0.000 2.948 178 T HA 0.458 4.809 4.350 0.002 0.000 0.285 178 T C 1.160 175.795 174.700 -0.108 0.000 1.019 178 T CA -0.795 61.244 62.100 -0.101 0.000 1.013 178 T CB 0.965 69.783 68.868 -0.084 0.000 1.117 178 T HN 0.482 nan 8.240 nan 0.000 0.533 179 L N 1.022 122.184 121.223 -0.102 0.000 1.970 179 L HA 0.016 4.357 4.340 0.002 0.000 0.212 179 L C 2.468 179.276 176.870 -0.103 0.000 1.071 179 L CA 1.905 56.681 54.840 -0.106 0.000 0.751 179 L CB -1.020 40.981 42.059 -0.095 0.000 0.889 179 L HN 0.641 nan 8.230 nan 0.000 0.432 180 K N 0.076 120.424 120.400 -0.087 0.000 2.044 180 K HA -0.220 4.101 4.320 0.002 0.000 0.210 180 K C 2.024 178.572 176.600 -0.087 0.000 1.049 180 K CA 1.903 58.142 56.287 -0.080 0.000 0.927 180 K CB -0.508 31.953 32.500 -0.065 0.000 0.713 180 K HN 0.552 nan 8.250 nan 0.000 0.443 181 E N -0.388 119.759 120.200 -0.090 0.000 2.097 181 E HA -0.161 4.190 4.350 0.002 0.000 0.196 181 E C 0.902 177.434 176.600 -0.112 0.000 1.000 181 E CA 0.914 57.258 56.400 -0.094 0.000 0.804 181 E CB -0.226 29.416 29.700 -0.097 0.000 0.740 181 E HN 0.532 nan 8.360 nan 0.000 0.454 182 G N 0.873 109.596 108.800 -0.129 0.000 2.323 182 G HA2 -0.281 3.681 3.960 0.002 0.000 0.292 182 G HA3 -0.281 3.681 3.960 0.002 0.000 0.292 182 G C 0.615 175.413 174.900 -0.170 0.000 1.040 182 G CA 0.610 45.617 45.100 -0.155 0.000 0.942 182 G HN 0.277 nan 8.290 nan 0.000 0.506 183 I N -1.357 119.110 120.570 -0.172 0.000 2.429 183 I HA 0.279 4.451 4.170 0.002 0.000 0.247 183 I C 1.287 177.252 176.117 -0.254 0.000 1.099 183 I CA 0.788 61.972 61.300 -0.193 0.000 1.422 183 I CB 0.169 38.063 38.000 -0.177 0.000 1.112 183 I HN 0.265 nan 8.210 nan 0.000 0.430 184 L N 1.929 123.006 121.223 -0.244 0.000 2.528 184 L HA 0.485 4.827 4.340 0.002 0.000 0.267 184 L C -1.539 175.192 176.870 -0.231 0.000 0.961 184 L CA -0.422 54.253 54.840 -0.275 0.000 0.866 184 L CB 2.028 43.909 42.059 -0.296 0.000 1.248 184 L HN 0.027 nan 8.230 nan 0.000 0.404 185 L N 4.567 125.654 121.223 -0.227 0.000 2.346 185 L HA 0.544 4.885 4.340 0.002 0.000 0.274 185 L C -0.539 176.220 176.870 -0.184 0.000 1.007 185 L CA -0.843 53.881 54.840 -0.192 0.000 0.818 185 L CB 2.294 44.245 42.059 -0.180 0.000 1.284 185 L HN 0.534 nan 8.230 nan 0.000 0.424 186 K N 2.696 122.995 120.400 -0.168 0.000 2.265 186 K HA 0.588 4.909 4.320 0.002 0.000 0.267 186 K C -0.894 175.631 176.600 -0.124 0.000 0.994 186 K CA -0.586 55.607 56.287 -0.156 0.000 0.860 186 K CB 2.281 34.679 32.500 -0.171 0.000 1.099 186 K HN 0.546 nan 8.250 nan 0.000 0.448 187 M N 3.779 123.325 119.600 -0.089 0.000 2.036 187 M HA 0.273 4.754 4.480 0.002 0.000 0.337 187 M C -1.527 174.767 176.300 -0.010 0.000 1.012 187 M CA -0.362 54.910 55.300 -0.046 0.000 0.962 187 M CB 0.804 33.394 32.600 -0.017 0.000 1.423 187 M HN 0.679 nan 8.290 nan 0.000 0.405 188 K N 2.426 122.828 120.400 0.002 0.000 2.316 188 K HA 0.385 4.707 4.320 0.002 0.000 0.251 188 K C -1.225 175.512 176.600 0.228 0.000 0.934 188 K CA -0.661 55.671 56.287 0.075 0.000 0.802 188 K CB 1.968 34.427 32.500 -0.068 0.000 1.171 188 K HN 0.436 nan 8.250 nan 0.000 0.426 189 Q N 3.216 123.213 119.800 0.328 0.000 2.465 189 Q HA 0.290 4.631 4.340 0.002 0.000 0.237 189 Q C -1.259 174.979 176.000 0.396 0.000 1.051 189 Q CA -0.270 55.709 55.803 0.294 0.000 0.874 189 Q CB 0.193 29.029 28.738 0.163 0.000 1.207 189 Q HN 0.330 nan 8.270 nan 0.000 0.508 190 F N 1.391 121.395 119.950 0.090 0.000 2.390 190 F HA 0.404 4.932 4.527 0.002 0.000 0.307 190 F C 0.663 176.394 175.800 -0.115 0.000 1.227 190 F CA -0.263 57.766 58.000 0.049 0.000 1.179 190 F CB 0.643 39.658 39.000 0.026 0.000 1.280 190 F HN 0.252 nan 8.300 nan 0.000 0.548 191 K N 0.927 121.228 120.400 -0.166 0.000 2.378 191 K HA 0.246 4.567 4.320 0.002 0.000 0.252 191 K C -1.363 175.071 176.600 -0.277 0.000 0.931 191 K CA -0.761 55.352 56.287 -0.289 0.000 0.794 191 K CB 1.227 33.416 32.500 -0.519 0.000 1.181 191 K HN 0.507 nan 8.250 nan 0.000 0.425 192 D N 1.468 121.758 120.400 -0.183 0.000 2.329 192 D HA 0.528 5.170 4.640 0.002 0.000 0.246 192 D C -0.341 175.800 176.300 -0.264 0.000 1.111 192 D CA 0.141 54.013 54.000 -0.214 0.000 0.941 192 D CB 1.803 42.522 40.800 -0.134 0.000 1.169 192 D HN 0.703 nan 8.370 nan 0.000 0.441 193 A N 0.987 123.535 122.820 -0.452 0.000 2.457 193 A HA 0.542 4.864 4.320 0.002 0.000 0.305 193 A C -1.563 175.796 177.584 -0.376 0.000 1.110 193 A CA -0.723 51.073 52.037 -0.401 0.000 0.616 193 A CB 1.361 20.004 19.000 -0.594 0.000 1.371 193 A HN 0.504 nan 8.150 nan 0.000 0.525 194 E N -1.227 119.003 120.200 0.051 0.000 2.390 194 E HA 0.663 5.015 4.350 0.002 0.000 0.277 194 E C -0.608 176.353 176.600 0.601 0.000 0.939 194 E CA -0.548 56.043 56.400 0.318 0.000 0.769 194 E CB 2.418 32.245 29.700 0.211 0.000 1.251 194 E HN 1.355 nan 8.360 nan 0.000 0.450 195 A N 0.832 123.955 122.820 0.505 0.000 2.564 195 A HA 0.797 5.119 4.320 0.002 0.000 0.288 195 A C -1.090 176.618 177.584 0.206 0.000 1.164 195 A CA -0.704 51.549 52.037 0.360 0.000 0.712 195 A CB 1.951 21.045 19.000 0.156 0.000 1.303 195 A HN 0.401 nan 8.150 nan 0.000 0.418 196 T N 1.552 116.182 114.554 0.126 0.000 2.770 196 T HA 0.501 4.852 4.350 0.002 0.000 0.283 196 T C 0.072 174.800 174.700 0.047 0.000 0.988 196 T CA -0.070 62.086 62.100 0.094 0.000 0.957 196 T CB 0.377 69.292 68.868 0.078 0.000 0.930 196 T HN 0.445 nan 8.240 nan 0.000 0.443 197 I N 4.069 124.680 120.570 0.068 0.000 2.710 197 I HA 0.088 4.260 4.170 0.002 0.000 0.286 197 I C 1.423 177.552 176.117 0.020 0.000 1.181 197 I CA 0.325 61.651 61.300 0.043 0.000 1.430 197 I CB 0.460 38.503 38.000 0.072 0.000 1.367 197 I HN 0.748 nan 8.210 nan 0.000 0.577 198 I N 1.662 122.232 120.570 -0.001 0.000 4.526 198 I HA 0.311 4.483 4.170 0.002 0.000 0.330 198 I C 0.225 176.341 176.117 -0.001 0.000 1.323 198 I CA -0.118 61.181 61.300 -0.002 0.000 1.218 198 I CB 0.529 38.524 38.000 -0.009 0.000 1.233 198 I HN 0.616 nan 8.210 nan 0.000 0.430 199 S N 0.364 116.065 115.700 0.002 0.000 2.627 199 S HA 0.647 5.119 4.470 0.002 0.000 0.268 199 S C -1.072 173.546 174.600 0.031 0.000 1.130 199 S CA -0.940 57.268 58.200 0.012 0.000 0.819 199 S CB 1.638 64.849 63.200 0.018 0.000 1.100 199 S HN 0.198 nan 8.310 nan 0.000 0.465 200 M N 0.798 120.438 119.600 0.067 0.000 2.658 200 M HA 0.666 5.148 4.480 0.002 0.000 0.295 200 M C -1.161 175.284 176.300 0.243 0.000 1.248 200 M CA -0.493 54.892 55.300 0.143 0.000 0.843 200 M CB 2.733 35.447 32.600 0.190 0.000 1.749 200 M HN 0.800 nan 8.290 nan 0.000 0.464 201 T N 0.837 115.534 114.554 0.239 0.000 2.912 201 T HA 0.639 4.990 4.350 0.002 0.000 0.299 201 T C -0.584 174.102 174.700 -0.024 0.000 1.052 201 T CA -0.644 61.569 62.100 0.189 0.000 0.996 201 T CB 1.885 70.821 68.868 0.114 0.000 1.070 201 T HN 0.742 nan 8.240 nan 0.000 0.465 202 A N 2.980 125.654 122.820 -0.244 0.000 2.425 202 A HA 0.552 4.874 4.320 0.002 0.000 0.242 202 A C 0.252 177.541 177.584 -0.493 0.000 1.077 202 A CA -0.448 51.095 52.037 -0.824 0.000 0.781 202 A CB 0.116 18.562 19.000 -0.923 0.000 1.020 202 A HN 0.713 nan 8.150 nan 0.000 0.494 203 L N 0.913 121.762 121.223 -0.624 0.000 2.417 203 L HA 0.523 4.864 4.340 0.002 0.000 0.268 203 L C -1.251 175.350 176.870 -0.448 0.000 1.158 203 L CA 0.355 54.985 54.840 -0.351 0.000 0.819 203 L CB 0.434 42.289 42.059 -0.340 0.000 1.112 203 L HN 0.600 nan 8.230 nan 0.000 0.458 204 F N 3.381 123.243 119.950 -0.148 0.000 2.536 204 F HA 0.347 4.875 4.527 0.002 0.000 0.322 204 F C 0.174 175.929 175.800 -0.074 0.000 1.144 204 F CA -0.786 57.151 58.000 -0.105 0.000 0.924 204 F CB 1.444 40.397 39.000 -0.078 0.000 1.181 204 F HN 0.369 nan 8.300 nan 0.000 0.438 205 K N 2.550 122.989 120.400 0.064 0.000 2.312 205 K HA 0.191 4.512 4.320 0.002 0.000 0.287 205 K C -0.194 176.450 176.600 0.075 0.000 1.062 205 K CA -0.317 55.993 56.287 0.039 0.000 0.934 205 K CB 0.414 32.909 32.500 -0.008 0.000 1.027 205 K HN 0.523 nan 8.250 nan 0.000 0.478 206 N N 3.060 121.797 118.700 0.061 0.000 2.508 206 N HA -0.015 4.727 4.740 0.002 0.000 0.253 206 N C -0.111 175.425 175.510 0.043 0.000 1.145 206 N CA -0.211 52.874 53.050 0.058 0.000 0.973 206 N CB 0.660 39.177 38.487 0.050 0.000 1.305 206 N HN 0.629 nan 8.380 nan 0.000 0.506 207 T N -0.426 114.154 114.554 0.043 0.000 3.272 207 T HA 0.162 4.513 4.350 0.002 0.000 0.250 207 T C 0.500 175.214 174.700 0.023 0.000 1.082 207 T CA -0.557 61.559 62.100 0.028 0.000 0.968 207 T CB -0.527 68.355 68.868 0.024 0.000 1.015 207 T HN 0.227 nan 8.240 nan 0.000 0.563 208 N N 2.559 121.276 118.700 0.029 0.000 2.453 208 N HA 0.081 4.822 4.740 0.002 0.000 0.253 208 N C 0.014 175.529 175.510 0.008 0.000 1.252 208 N CA 0.271 53.331 53.050 0.017 0.000 0.917 208 N CB 0.634 39.143 38.487 0.037 0.000 1.117 208 N HN 0.276 nan 8.380 nan 0.000 0.442 209 T N 1.774 116.323 114.554 -0.009 0.000 2.866 209 T HA -0.088 4.263 4.350 0.002 0.000 0.293 209 T C 0.823 175.526 174.700 0.006 0.000 1.005 209 T CA 0.449 62.545 62.100 -0.006 0.000 1.162 209 T CB 0.136 68.992 68.868 -0.020 0.000 0.968 209 T HN 0.253 nan 8.240 nan 0.000 0.530 210 K N 3.028 123.435 120.400 0.011 0.000 2.322 210 K HA 0.290 4.612 4.320 0.002 0.000 0.283 210 K C 0.698 177.309 176.600 0.019 0.000 1.042 210 K CA -0.286 56.013 56.287 0.020 0.000 0.958 210 K CB 0.424 32.937 32.500 0.021 0.000 0.984 210 K HN 0.836 nan 8.250 nan 0.000 0.473 211 T N 0.765 115.335 114.554 0.026 0.000 2.565 211 T HA 0.513 4.865 4.350 0.002 0.000 0.266 211 T C -0.978 173.741 174.700 0.032 0.000 0.905 211 T CA -0.801 61.312 62.100 0.022 0.000 1.122 211 T CB 1.134 70.011 68.868 0.015 0.000 1.437 211 T HN 0.382 nan 8.240 nan 0.000 0.506 212 K N 1.026 121.440 120.400 0.023 0.000 2.295 212 K HA 0.629 4.950 4.320 0.002 0.000 0.239 212 K C -0.936 175.673 176.600 0.014 0.000 0.991 212 K CA -0.747 55.555 56.287 0.024 0.000 0.845 212 K CB 1.446 33.948 32.500 0.003 0.000 1.197 212 K HN 0.896 nan 8.250 nan 0.000 0.441 213 D N -0.767 119.639 120.400 0.011 0.000 2.585 213 D HA 0.190 4.831 4.640 0.002 0.000 0.254 213 D C 0.070 176.294 176.300 -0.126 0.000 1.067 213 D CA -0.445 53.541 54.000 -0.023 0.000 1.090 213 D CB 0.583 41.410 40.800 0.046 0.000 1.408 213 D HN 0.329 nan 8.370 nan 0.000 0.554 214 N N -0.536 118.016 118.700 -0.246 0.000 2.314 214 N HA -0.150 4.591 4.740 0.002 0.000 0.191 214 N C 1.037 176.195 175.510 -0.587 0.000 1.007 214 N CA 1.270 54.047 53.050 -0.453 0.000 0.883 214 N CB -0.192 37.896 38.487 -0.666 0.000 0.969 214 N HN 0.427 nan 8.380 nan 0.000 0.441 215 F N -1.568 118.279 119.950 -0.172 0.000 2.724 215 F HA 0.303 4.831 4.527 0.002 0.000 0.306 215 F C 1.677 177.196 175.800 -0.469 0.000 1.100 215 F CA 0.083 57.870 58.000 -0.356 0.000 1.255 215 F CB 0.740 39.462 39.000 -0.462 0.000 1.072 215 F HN -0.013 nan 8.300 nan 0.000 0.589 216 G N 0.011 108.700 108.800 -0.184 0.000 2.148 216 G HA2 -0.260 3.701 3.960 0.002 0.000 0.203 216 G HA3 -0.260 3.701 3.960 0.002 0.000 0.203 216 G C -0.163 174.681 174.900 -0.094 0.000 0.993 216 G CA -0.639 44.367 45.100 -0.156 0.000 0.661 216 G HN 0.364 nan 8.290 nan 0.000 0.518 217 Y N 0.839 121.190 120.300 0.085 0.000 2.335 217 Y HA 0.571 5.122 4.550 0.002 0.000 0.323 217 Y C 1.346 177.274 175.900 0.048 0.000 1.224 217 Y CA -0.286 57.854 58.100 0.067 0.000 1.241 217 Y CB 1.395 39.908 38.460 0.087 0.000 1.235 217 Y HN 0.168 nan 8.280 nan 0.000 0.492 218 S N 2.965 118.800 115.700 0.225 0.000 2.575 218 S HA -0.017 4.454 4.470 0.002 0.000 0.295 218 S C -0.462 174.204 174.600 0.111 0.000 1.267 218 S CA -0.165 58.108 58.200 0.122 0.000 1.074 218 S CB -0.146 63.102 63.200 0.081 0.000 0.829 218 S HN 0.619 nan 8.310 nan 0.000 0.497 219 K N 4.452 124.902 120.400 0.083 0.000 2.471 219 K HA 0.476 4.797 4.320 0.002 0.000 0.252 219 K C -1.038 175.594 176.600 0.054 0.000 0.938 219 K CA -0.755 55.576 56.287 0.073 0.000 0.796 219 K CB 0.907 33.449 32.500 0.070 0.000 1.161 219 K HN 0.739 nan 8.250 nan 0.000 0.425 220 R N 1.748 122.280 120.500 0.054 0.000 2.750 220 R HA 0.293 4.635 4.340 0.002 0.000 0.281 220 R C -0.439 175.899 176.300 0.063 0.000 0.972 220 R CA -0.906 55.223 56.100 0.049 0.000 0.912 220 R CB 2.067 32.392 30.300 0.043 0.000 1.187 220 R HN 0.558 nan 8.270 nan 0.000 0.464 221 S N -0.111 115.634 115.700 0.076 0.000 2.606 221 S HA 0.042 4.513 4.470 0.002 0.000 0.257 221 S C 0.952 175.635 174.600 0.139 0.000 1.327 221 S CA 0.209 58.491 58.200 0.137 0.000 0.984 221 S CB 0.523 63.838 63.200 0.192 0.000 0.941 221 S HN 0.745 nan 8.310 nan 0.000 0.576 222 T N -0.301 114.348 114.554 0.159 0.000 3.252 222 T HA 0.309 4.660 4.350 0.002 0.000 0.286 222 T C -0.259 174.464 174.700 0.038 0.000 1.013 222 T CA -0.339 61.801 62.100 0.066 0.000 0.914 222 T CB -0.510 68.361 68.868 0.004 0.000 1.131 222 T HN 0.578 nan 8.240 nan 0.000 0.529 223 H N 2.022 121.086 119.070 -0.010 0.000 3.004 223 H HA 0.248 4.806 4.556 0.002 0.000 0.316 223 H C 1.564 176.877 175.328 -0.024 0.000 1.014 223 H CA -0.112 55.927 56.048 -0.015 0.000 1.454 223 H CB 0.939 30.697 29.762 -0.007 0.000 1.472 223 H HN -0.032 nan 8.280 nan 0.000 0.571 224 K N 2.488 122.906 120.400 0.030 0.000 2.281 224 K HA -0.160 4.161 4.320 0.002 0.000 0.203 224 K C 1.517 178.136 176.600 0.033 0.000 1.046 224 K CA 1.069 57.347 56.287 -0.014 0.000 0.938 224 K CB 0.110 32.576 32.500 -0.056 0.000 0.737 224 K HN 0.573 nan 8.250 nan 0.000 0.458 225 S N -0.277 115.469 115.700 0.077 0.000 2.359 225 S HA -0.153 4.319 4.470 0.002 0.000 0.223 225 S C 1.657 176.291 174.600 0.057 0.000 1.039 225 S CA 1.557 59.795 58.200 0.064 0.000 1.042 225 S CB -0.336 62.904 63.200 0.066 0.000 0.915 225 S HN 0.530 nan 8.310 nan 0.000 0.439 226 G N 1.613 110.451 108.800 0.063 0.000 3.474 226 G HA2 0.172 4.133 3.960 0.002 0.000 0.269 226 G HA3 0.172 4.133 3.960 0.002 0.000 0.269 226 G C -0.117 174.825 174.900 0.070 0.000 1.339 226 G CA -0.278 44.854 45.100 0.053 0.000 1.258 226 G HN 0.099 nan 8.290 nan 0.000 0.560 227 K N 1.630 122.082 120.400 0.087 0.000 2.414 227 K HA 0.258 4.579 4.320 0.002 0.000 0.251 227 K C -0.081 176.670 176.600 0.252 0.000 1.037 227 K CA -0.486 55.891 56.287 0.149 0.000 0.980 227 K CB 1.824 34.361 32.500 0.060 0.000 1.280 227 K HN 0.143 nan 8.250 nan 0.000 0.451 228 V N -0.369 119.652 119.914 0.177 0.000 2.498 228 V HA 0.292 4.414 4.120 0.002 0.000 0.279 228 V C 0.411 176.493 176.094 -0.019 0.000 1.048 228 V CA -0.825 61.532 62.300 0.095 0.000 0.967 228 V CB 1.214 33.048 31.823 0.018 0.000 0.988 228 V HN 0.633 nan 8.190 nan 0.000 0.473 229 E N 3.307 123.389 120.200 -0.196 0.000 2.257 229 E HA 0.153 4.504 4.350 0.002 0.000 0.278 229 E C -0.161 176.126 176.600 -0.522 0.000 1.049 229 E CA -0.391 55.548 56.400 -0.767 0.000 0.876 229 E CB 0.590 29.918 29.700 -0.620 0.000 1.035 229 E HN 0.793 nan 8.360 nan 0.000 0.419 230 E N 2.975 122.813 120.200 -0.604 0.000 2.318 230 E HA 0.037 4.388 4.350 0.002 0.000 0.265 230 E C -0.605 175.692 176.600 -0.504 0.000 1.069 230 E CA -0.228 55.921 56.400 -0.419 0.000 0.893 230 E CB 1.143 30.631 29.700 -0.353 0.000 1.076 230 E HN 0.520 nan 8.360 nan 0.000 0.414 231 D N 1.046 121.239 120.400 -0.345 0.000 3.060 231 D HA 0.161 4.803 4.640 0.002 0.000 0.245 231 D C -0.849 175.192 176.300 -0.431 0.000 1.274 231 D CA -0.116 53.700 54.000 -0.308 0.000 0.864 231 D CB -0.284 40.487 40.800 -0.048 0.000 1.073 231 D HN 0.179 nan 8.370 nan 0.000 0.473 232 V N -2.833 116.591 119.914 -0.817 0.000 3.178 232 V HA 0.459 4.580 4.120 0.002 0.000 0.302 232 V C -0.194 175.420 176.094 -0.800 0.000 1.262 232 V CA -1.273 60.673 62.300 -0.589 0.000 1.030 232 V CB 1.715 33.391 31.823 -0.245 0.000 1.074 232 V HN -0.017 nan 8.190 nan 0.000 0.438 233 M N 2.056 121.485 119.600 -0.285 0.000 2.249 233 M HA 0.405 4.886 4.480 0.002 0.000 0.340 233 M C 0.892 176.984 176.300 -0.347 0.000 1.166 233 M CA 1.316 56.487 55.300 -0.216 0.000 1.115 233 M CB 0.983 33.583 32.600 0.001 0.000 1.606 233 M HN 1.189 nan 8.290 nan 0.000 0.448 234 G N 2.561 111.181 108.800 -0.300 0.000 2.739 234 G HA2 0.192 4.154 3.960 0.002 0.000 0.200 234 G HA3 0.192 4.154 3.960 0.002 0.000 0.200 234 G C -0.164 174.611 174.900 -0.209 0.000 1.069 234 G CA 0.594 45.559 45.100 -0.226 0.000 0.768 234 G HN 0.851 nan 8.290 nan 0.000 0.565 235 S N -0.614 114.974 115.700 -0.187 0.000 2.587 235 S HA 0.659 5.131 4.470 0.002 0.000 0.269 235 S C -1.280 173.259 174.600 -0.102 0.000 1.154 235 S CA -0.887 57.230 58.200 -0.139 0.000 0.824 235 S CB 1.443 64.634 63.200 -0.016 0.000 1.118 235 S HN 0.847 nan 8.310 nan 0.000 0.462 236 I N -1.622 118.916 120.570 -0.054 0.000 2.534 236 I HA 0.629 4.801 4.170 0.002 0.000 0.288 236 I C -0.520 175.580 176.117 -0.029 0.000 1.077 236 I CA -0.669 60.625 61.300 -0.010 0.000 1.051 236 I CB 1.817 39.838 38.000 0.035 0.000 1.234 236 I HN 0.815 nan 8.210 nan 0.000 0.425 237 E N 5.163 125.341 120.200 -0.036 0.000 2.338 237 E HA 0.511 4.862 4.350 0.002 0.000 0.272 237 E C -0.797 175.717 176.600 -0.142 0.000 1.029 237 E CA -0.559 55.786 56.400 -0.091 0.000 0.872 237 E CB 1.525 31.201 29.700 -0.040 0.000 1.015 237 E HN 0.636 nan 8.360 nan 0.000 0.417 238 V N 0.783 120.515 119.914 -0.303 0.000 3.078 238 V HA 0.476 4.597 4.120 0.002 0.000 0.311 238 V C -0.975 174.947 176.094 -0.286 0.000 1.138 238 V CA -1.101 61.025 62.300 -0.290 0.000 1.007 238 V CB 2.042 33.646 31.823 -0.365 0.000 1.045 238 V HN 0.613 nan 8.190 nan 0.000 0.432 239 D N 1.704 122.041 120.400 -0.105 0.000 2.427 239 D HA 0.272 4.913 4.640 0.002 0.000 0.226 239 D C -1.330 175.046 176.300 0.127 0.000 1.076 239 D CA -0.257 53.743 54.000 0.001 0.000 0.849 239 D CB 1.100 41.914 40.800 0.023 0.000 1.052 239 D HN 0.699 nan 8.370 nan 0.000 0.515 240 Y N 4.004 124.336 120.300 0.053 0.000 2.691 240 Y HA 0.254 4.805 4.550 0.002 0.000 0.338 240 Y C 0.029 176.022 175.900 0.155 0.000 1.148 240 Y CA -1.220 56.997 58.100 0.194 0.000 1.430 240 Y CB -0.418 38.295 38.460 0.423 0.000 1.303 240 Y HN 0.436 nan 8.280 nan 0.000 0.499 241 D N 3.920 124.318 120.400 -0.004 0.000 2.740 241 D HA -0.181 4.460 4.640 0.002 0.000 0.231 241 D C 1.073 177.313 176.300 -0.100 0.000 1.194 241 D CA 2.115 56.045 54.000 -0.116 0.000 0.673 241 D CB -0.958 39.674 40.800 -0.280 0.000 0.995 241 D HN 1.079 nan 8.370 nan 0.000 0.411 242 G N -1.809 106.982 108.800 -0.015 0.000 2.611 242 G HA2 -0.242 3.719 3.960 0.002 0.000 0.208 242 G HA3 -0.242 3.719 3.960 0.002 0.000 0.208 242 G C 0.317 175.240 174.900 0.038 0.000 1.201 242 G CA -0.054 45.045 45.100 -0.001 0.000 0.739 242 G HN 0.984 nan 8.290 nan 0.000 0.528 243 V N 1.801 121.759 119.914 0.073 0.000 2.686 243 V HA 0.609 4.730 4.120 0.002 0.000 0.295 243 V C 0.675 176.901 176.094 0.219 0.000 1.055 243 V CA -0.463 61.927 62.300 0.151 0.000 1.050 243 V CB 1.653 33.594 31.823 0.197 0.000 0.984 243 V HN 0.492 nan 8.190 nan 0.000 0.482 244 V N 5.364 125.392 119.914 0.191 0.000 2.604 244 V HA 0.779 4.900 4.120 0.002 0.000 0.305 244 V C -0.496 175.733 176.094 0.226 0.000 1.043 244 V CA -0.376 61.993 62.300 0.115 0.000 0.888 244 V CB 1.303 33.151 31.823 0.042 0.000 0.995 244 V HN 0.894 nan 8.190 nan 0.000 0.429 245 F N 1.427 121.366 119.950 -0.017 0.000 2.773 245 F HA 0.758 5.286 4.527 0.002 0.000 0.314 245 F C -0.620 175.158 175.800 -0.038 0.000 1.160 245 F CA -0.833 57.148 58.000 -0.032 0.000 0.920 245 F CB 1.356 40.320 39.000 -0.061 0.000 1.323 245 F HN 0.240 nan 8.300 nan 0.000 0.457 246 S N 0.996 116.781 115.700 0.141 0.000 2.651 246 S HA 0.791 5.262 4.470 0.002 0.000 0.291 246 S C -0.764 173.928 174.600 0.152 0.000 1.141 246 S CA -0.692 57.534 58.200 0.044 0.000 1.027 246 S CB 1.113 64.354 63.200 0.068 0.000 1.043 246 S HN 0.514 nan 8.310 nan 0.000 0.530 247 I N 1.597 122.228 120.570 0.102 0.000 2.468 247 I HA 0.403 4.575 4.170 0.002 0.000 0.285 247 I C 0.719 177.005 176.117 0.282 0.000 1.039 247 I CA -0.419 61.019 61.300 0.229 0.000 1.074 247 I CB 1.863 40.007 38.000 0.240 0.000 1.228 247 I HN 0.846 nan 8.210 nan 0.000 0.436 248 G N 3.040 112.009 108.800 0.282 0.000 3.342 248 G HA2 0.108 4.069 3.960 0.002 0.000 0.252 248 G HA3 0.108 4.069 3.960 0.002 0.000 0.252 248 G C 0.172 175.260 174.900 0.312 0.000 1.011 248 G CA 0.160 45.388 45.100 0.213 0.000 0.869 248 G HN 0.471 nan 8.290 nan 0.000 0.514 249 T N -1.536 113.226 114.554 0.346 0.000 2.940 249 T HA 0.528 4.880 4.350 0.002 0.000 0.288 249 T C 1.169 175.960 174.700 0.151 0.000 1.045 249 T CA 0.859 63.105 62.100 0.244 0.000 1.018 249 T CB 1.171 70.134 68.868 0.159 0.000 1.151 249 T HN 1.117 nan 8.240 nan 0.000 0.529 250 G N 1.098 109.924 108.800 0.043 0.000 2.175 250 G HA2 -0.163 3.799 3.960 0.002 0.000 0.244 250 G HA3 -0.163 3.799 3.960 0.002 0.000 0.244 250 G C -0.108 174.647 174.900 -0.241 0.000 0.982 250 G CA -0.029 45.018 45.100 -0.089 0.000 0.641 250 G HN 0.600 nan 8.290 nan 0.000 0.527 251 F N 1.935 121.838 119.950 -0.077 0.000 2.422 251 F HA 0.590 5.119 4.527 0.003 0.000 0.333 251 F C 0.547 176.264 175.800 -0.138 0.000 1.095 251 F CA -0.504 57.360 58.000 -0.226 0.000 1.038 251 F CB 1.397 40.136 39.000 -0.433 0.000 1.156 251 F HN 0.218 nan 8.300 nan 0.000 0.483 252 D N 0.883 121.313 120.400 0.050 0.000 2.385 252 D HA 0.538 5.179 4.640 0.002 0.000 0.254 252 D C 0.860 177.164 176.300 0.007 0.000 1.053 252 D CA -0.538 53.476 54.000 0.023 0.000 0.992 252 D CB 1.030 41.842 40.800 0.019 0.000 1.145 252 D HN 0.541 nan 8.370 nan 0.000 0.523 253 A N 0.844 123.664 122.820 0.000 0.000 1.870 253 A HA -0.310 4.012 4.320 0.002 0.000 0.219 253 A C 1.684 179.268 177.584 0.000 0.000 1.224 253 A CA 2.255 54.287 52.037 -0.009 0.000 0.650 253 A CB -1.133 17.864 19.000 -0.005 0.000 0.836 253 A HN 0.748 nan 8.150 nan 0.000 0.454 254 D N -0.790 119.622 120.400 0.020 0.000 2.149 254 D HA -0.173 4.469 4.640 0.002 0.000 0.198 254 D C 2.184 178.520 176.300 0.060 0.000 0.990 254 D CA 1.638 55.665 54.000 0.044 0.000 0.839 254 D CB -0.364 40.469 40.800 0.055 0.000 0.948 254 D HN 0.696 nan 8.370 nan 0.000 0.460 255 Q N 0.476 120.295 119.800 0.031 0.000 2.020 255 Q HA -0.088 4.253 4.340 0.002 0.000 0.202 255 Q C 2.328 178.276 176.000 -0.086 0.000 0.982 255 Q CA 0.956 56.754 55.803 -0.009 0.000 0.838 255 Q CB -0.063 28.615 28.738 -0.100 0.000 0.899 255 Q HN 0.222 nan 8.270 nan 0.000 0.423 256 R N 0.313 120.730 120.500 -0.138 0.000 2.127 256 R HA -0.141 4.200 4.340 0.002 0.000 0.238 256 R C 2.337 178.634 176.300 -0.004 0.000 1.134 256 R CA 1.190 57.182 56.100 -0.180 0.000 0.975 256 R CB -0.235 29.956 30.300 -0.181 0.000 0.865 256 R HN 0.176 nan 8.270 nan 0.000 0.447 257 R N 0.744 121.269 120.500 0.042 0.000 2.062 257 R HA -0.157 4.185 4.340 0.002 0.000 0.231 257 R C 1.755 178.167 176.300 0.187 0.000 1.136 257 R CA 2.079 58.242 56.100 0.104 0.000 0.948 257 R CB -0.275 30.071 30.300 0.076 0.000 0.845 257 R HN 0.095 nan 8.270 nan 0.000 0.430 258 D N -0.258 120.267 120.400 0.208 0.000 2.077 258 D HA -0.191 4.450 4.640 0.002 0.000 0.193 258 D C 1.783 178.293 176.300 0.350 0.000 0.989 258 D CA 1.496 55.668 54.000 0.287 0.000 0.831 258 D CB -0.265 40.747 40.800 0.354 0.000 0.979 258 D HN 0.117 nan 8.370 nan 0.000 0.449 259 F N 0.226 120.159 119.950 -0.028 0.000 2.085 259 F HA -0.190 4.338 4.527 0.002 0.000 0.299 259 F C 2.349 178.140 175.800 -0.016 0.000 1.096 259 F CA 1.307 59.147 58.000 -0.266 0.000 1.227 259 F CB -0.936 37.808 39.000 -0.427 0.000 0.983 259 F HN 0.314 nan 8.300 nan 0.000 0.482 260 W N 0.618 121.953 121.300 0.058 0.000 2.418 260 W HA -0.161 4.500 4.660 0.001 0.000 0.292 260 W C 2.093 178.633 176.519 0.034 0.000 1.213 260 W CA 1.029 58.379 57.345 0.007 0.000 1.283 260 W CB -0.264 29.174 29.460 -0.036 0.000 1.119 260 W HN 0.020 nan 8.180 nan 0.000 0.542 261 Q N 0.127 120.008 119.800 0.136 0.000 2.181 261 Q HA -0.159 4.183 4.340 0.002 0.000 0.205 261 Q C 0.573 176.555 176.000 -0.030 0.000 0.980 261 Q CA 1.218 57.047 55.803 0.043 0.000 0.862 261 Q CB -0.446 28.360 28.738 0.112 0.000 0.905 261 Q HN 0.343 nan 8.270 nan 0.000 0.429 262 N N 0.337 119.066 118.700 0.048 0.000 2.541 262 N HA 0.032 4.774 4.740 0.002 0.000 0.297 262 N C 0.914 176.457 175.510 0.056 0.000 1.503 262 N CA -0.008 53.063 53.050 0.036 0.000 0.919 262 N CB 0.658 39.175 38.487 0.050 0.000 1.305 262 N HN 0.323 nan 8.380 nan 0.000 0.501 263 K N 0.685 121.004 120.400 -0.134 0.000 2.074 263 K HA -0.156 4.166 4.320 0.002 0.000 0.209 263 K C 1.063 177.596 176.600 -0.112 0.000 1.048 263 K CA 1.282 57.458 56.287 -0.186 0.000 0.926 263 K CB 0.016 32.208 32.500 -0.512 0.000 0.713 263 K HN 0.168 nan 8.250 nan 0.000 0.444 264 E N 1.165 121.280 120.200 -0.141 0.000 2.047 264 E HA -0.115 4.236 4.350 0.002 0.000 0.191 264 E C 2.009 178.562 176.600 -0.078 0.000 0.987 264 E CA 1.596 57.933 56.400 -0.105 0.000 0.799 264 E CB -0.020 29.613 29.700 -0.112 0.000 0.752 264 E HN 0.588 nan 8.360 nan 0.000 0.449 265 S N -0.719 114.922 115.700 -0.098 0.000 2.650 265 S HA 0.002 4.473 4.470 0.002 0.000 0.219 265 S C 1.282 175.764 174.600 -0.197 0.000 0.960 265 S CA 0.054 58.169 58.200 -0.142 0.000 0.925 265 S CB -0.137 62.955 63.200 -0.181 0.000 0.775 265 S HN 0.272 nan 8.310 nan 0.000 0.525 266 Y N 0.972 121.178 120.300 -0.157 0.000 2.507 266 Y HA 0.377 4.928 4.550 0.002 0.000 0.263 266 Y C 0.830 176.647 175.900 -0.137 0.000 1.093 266 Y CA -0.754 57.226 58.100 -0.199 0.000 1.285 266 Y CB 0.335 38.593 38.460 -0.337 0.000 1.115 266 Y HN 0.223 nan 8.280 nan 0.000 0.533 267 I N 0.463 121.063 120.570 0.049 0.000 2.872 267 I HA -0.070 4.101 4.170 0.002 0.000 0.291 267 I C 1.611 177.740 176.117 0.021 0.000 1.216 267 I CA 1.518 62.833 61.300 0.024 0.000 1.424 267 I CB -0.417 37.581 38.000 -0.003 0.000 1.351 267 I HN 0.560 nan 8.210 nan 0.000 0.592 268 G N 4.990 113.808 108.800 0.030 0.000 2.284 268 G HA2 -0.269 3.693 3.960 0.002 0.000 0.247 268 G HA3 -0.269 3.693 3.960 0.002 0.000 0.247 268 G C 0.560 175.489 174.900 0.049 0.000 1.012 268 G CA -0.024 45.093 45.100 0.030 0.000 0.618 268 G HN 0.591 nan 8.290 nan 0.000 0.521 269 K N -0.119 120.322 120.400 0.068 0.000 2.219 269 K HA 0.532 4.853 4.320 0.002 0.000 0.258 269 K C 0.128 176.806 176.600 0.130 0.000 1.008 269 K CA -0.253 56.091 56.287 0.096 0.000 0.928 269 K CB 0.704 33.283 32.500 0.132 0.000 0.983 269 K HN 0.185 nan 8.250 nan 0.000 0.484 270 M N 2.505 122.188 119.600 0.138 0.000 2.209 270 M HA 0.177 4.658 4.480 0.002 0.000 0.355 270 M C -1.139 175.286 176.300 0.209 0.000 1.171 270 M CA -0.618 54.779 55.300 0.162 0.000 1.069 270 M CB 1.367 34.047 32.600 0.133 0.000 1.622 270 M HN 0.398 nan 8.290 nan 0.000 0.459 271 V N 1.890 121.956 119.914 0.254 0.000 2.735 271 V HA 0.672 4.794 4.120 0.002 0.000 0.310 271 V C -0.634 175.611 176.094 0.252 0.000 1.061 271 V CA -1.084 61.392 62.300 0.293 0.000 0.913 271 V CB 1.755 33.877 31.823 0.498 0.000 1.005 271 V HN 0.787 nan 8.190 nan 0.000 0.428 272 K N 3.219 123.666 120.400 0.077 0.000 2.098 272 K HA 0.777 5.099 4.320 0.002 0.000 0.257 272 K C -0.896 175.734 176.600 0.050 0.000 0.999 272 K CA -0.155 56.141 56.287 0.015 0.000 0.924 272 K CB 1.403 33.841 32.500 -0.104 0.000 1.028 272 K HN 0.887 nan 8.250 nan 0.000 0.466 273 F N -1.529 118.376 119.950 -0.074 0.000 2.769 273 F HA 0.373 4.902 4.527 0.003 0.000 0.313 273 F C -1.656 174.195 175.800 0.085 0.000 1.146 273 F CA -1.405 56.585 58.000 -0.017 0.000 0.934 273 F CB 0.945 40.005 39.000 0.099 0.000 1.283 273 F HN 0.424 nan 8.300 nan 0.000 0.443 274 K N 1.407 121.939 120.400 0.220 0.000 2.281 274 K HA 0.870 5.192 4.320 0.002 0.000 0.242 274 K C -1.870 175.075 176.600 0.575 0.000 0.971 274 K CA -0.768 55.644 56.287 0.208 0.000 0.834 274 K CB 2.868 35.495 32.500 0.212 0.000 1.181 274 K HN 1.081 nan 8.250 nan 0.000 0.435 275 Y N -1.445 119.027 120.300 0.286 0.000 2.677 275 Y HA 0.569 5.120 4.550 0.002 0.000 0.334 275 Y C -2.168 173.578 175.900 -0.256 0.000 1.196 275 Y CA -1.664 56.517 58.100 0.134 0.000 1.059 275 Y CB 1.020 39.566 38.460 0.143 0.000 1.315 275 Y HN 0.546 nan 8.280 nan 0.000 0.455 276 F N 3.209 122.804 119.950 -0.592 0.000 2.415 276 F HA 0.496 5.024 4.527 0.002 0.000 0.348 276 F C 0.931 176.571 175.800 -0.267 0.000 1.119 276 F CA -0.674 56.917 58.000 -0.682 0.000 1.069 276 F CB 1.793 40.424 39.000 -0.615 0.000 1.124 276 F HN 0.822 nan 8.300 nan 0.000 0.472 277 E N 4.237 124.025 120.200 -0.687 0.000 2.046 277 E HA -0.142 4.209 4.350 0.002 0.000 0.190 277 E C 0.781 177.147 176.600 -0.389 0.000 0.982 277 E CA 0.586 56.790 56.400 -0.327 0.000 0.800 277 E CB 0.086 29.607 29.700 -0.298 0.000 0.756 277 E HN 0.563 nan 8.360 nan 0.000 0.449 278 M N 0.446 119.613 119.600 -0.721 0.000 2.269 278 M HA 0.026 4.507 4.480 0.002 0.000 0.350 278 M C 0.697 176.890 176.300 -0.178 0.000 1.429 278 M CA 1.268 56.330 55.300 -0.397 0.000 1.063 278 M CB 0.313 32.688 32.600 -0.374 0.000 1.841 278 M HN 0.371 nan 8.290 nan 0.000 0.455 279 G N 2.663 111.399 108.800 -0.107 0.000 2.232 279 G HA2 -0.207 3.754 3.960 0.002 0.000 0.226 279 G HA3 -0.207 3.754 3.960 0.002 0.000 0.226 279 G C 0.062 174.900 174.900 -0.104 0.000 0.996 279 G CA 0.137 45.178 45.100 -0.099 0.000 0.626 279 G HN 0.704 nan 8.290 nan 0.000 0.509 280 S N 1.125 116.747 115.700 -0.131 0.000 2.481 280 S HA 0.350 4.821 4.470 0.002 0.000 0.282 280 S C 1.241 175.802 174.600 -0.064 0.000 1.243 280 S CA 0.664 58.791 58.200 -0.121 0.000 1.078 280 S CB 1.791 64.919 63.200 -0.119 0.000 0.916 280 S HN 0.534 nan 8.310 nan 0.000 0.495 281 K N 2.284 122.657 120.400 -0.045 0.000 2.056 281 K HA 0.006 4.328 4.320 0.002 0.000 0.205 281 K C 0.168 176.755 176.600 -0.021 0.000 1.035 281 K CA 0.923 57.203 56.287 -0.012 0.000 0.955 281 K CB 0.132 32.639 32.500 0.012 0.000 0.769 281 K HN 0.531 nan 8.250 nan 0.000 0.447 282 D N -0.863 119.519 120.400 -0.031 0.000 2.498 282 D HA 0.109 4.751 4.640 0.002 0.000 0.223 282 D C 0.297 176.570 176.300 -0.045 0.000 1.125 282 D CA 0.054 54.041 54.000 -0.022 0.000 0.835 282 D CB 0.790 41.591 40.800 0.001 0.000 1.086 282 D HN 0.294 nan 8.370 nan 0.000 0.510 283 C N -0.789 118.443 119.300 -0.112 0.000 3.318 283 C HA 0.613 5.075 4.460 0.002 0.000 0.322 283 C C -2.804 171.945 174.990 -0.403 0.000 1.398 283 C CA -2.130 56.739 59.018 -0.249 0.000 1.339 283 C CB 1.234 28.844 27.740 -0.216 0.000 1.668 283 C HN -0.182 nan 8.230 nan 0.000 0.462 284 P HA 0.185 nan 4.420 nan 0.000 0.266 284 P C -0.504 176.564 177.300 -0.388 0.000 1.193 284 P CA 0.371 63.051 63.100 -0.700 0.000 0.770 284 P CB 0.379 31.350 31.700 -1.216 0.000 0.836 285 R N 2.916 123.292 120.500 -0.206 0.000 2.312 285 R HA 0.329 4.670 4.340 0.002 0.000 0.311 285 R C 0.096 176.258 176.300 -0.229 0.000 1.004 285 R CA -0.658 55.197 56.100 -0.407 0.000 0.902 285 R CB 0.021 29.911 30.300 -0.683 0.000 1.073 285 R HN 0.608 nan 8.270 nan 0.000 0.457 286 F N 1.050 121.064 119.950 0.107 0.000 3.040 286 F HA -0.176 4.352 4.527 0.002 0.000 0.298 286 F C -1.715 174.265 175.800 0.300 0.000 0.948 286 F CA -0.601 57.516 58.000 0.196 0.000 1.022 286 F CB -1.219 37.923 39.000 0.236 0.000 1.023 286 F HN 0.353 nan 8.300 nan 0.000 0.742 287 P HA 0.216 nan 4.420 nan 0.000 0.267 287 P C -0.287 177.260 177.300 0.412 0.000 1.209 287 P CA 0.360 63.696 63.100 0.395 0.000 0.763 287 P CB 1.720 33.575 31.700 0.257 0.000 0.816 288 V N 5.597 125.789 119.914 0.464 0.000 2.531 288 V HA 0.254 4.376 4.120 0.002 0.000 0.301 288 V C 0.063 176.332 176.094 0.293 0.000 1.034 288 V CA -0.856 61.634 62.300 0.318 0.000 0.865 288 V CB 1.414 33.371 31.823 0.224 0.000 0.995 288 V HN 0.468 nan 8.190 nan 0.000 0.424 289 F N 4.765 124.704 119.950 -0.018 0.000 2.518 289 F HA 0.412 4.941 4.527 0.003 0.000 0.359 289 F C 0.838 176.535 175.800 -0.173 0.000 1.118 289 F CA 0.359 58.260 58.000 -0.165 0.000 1.287 289 F CB 0.672 39.186 39.000 -0.810 0.000 1.132 289 F HN 0.471 nan 8.300 nan 0.000 0.587 290 I N 2.704 122.698 120.570 -0.961 0.000 3.673 290 I HA 0.397 4.568 4.170 0.002 0.000 0.281 290 I C 0.934 176.507 176.117 -0.907 0.000 1.182 290 I CA 0.299 61.194 61.300 -0.675 0.000 1.391 290 I CB 0.396 38.190 38.000 -0.343 0.000 1.383 290 I HN 0.728 nan 8.210 nan 0.000 0.456 291 G N 0.891 108.935 108.800 -1.260 0.000 2.451 291 G HA2 0.489 4.451 3.960 0.002 0.000 0.292 291 G HA3 0.489 4.451 3.960 0.002 0.000 0.292 291 G C -1.301 173.503 174.900 -0.161 0.000 1.427 291 G CA -0.713 44.060 45.100 -0.544 0.000 0.792 291 G HN -0.051 nan 8.290 nan 0.000 0.498 292 I N 0.217 120.930 120.570 0.237 0.000 2.934 292 I HA 0.631 4.803 4.170 0.002 0.000 0.315 292 I C 1.062 177.282 176.117 0.172 0.000 0.997 292 I CA -0.819 60.670 61.300 0.315 0.000 1.184 292 I CB 1.060 39.314 38.000 0.423 0.000 1.400 292 I HN 0.737 nan 8.210 nan 0.000 0.549 293 R N 0.000 120.599 120.500 0.165 0.000 2.786 293 R HA 0.000 4.341 4.340 0.002 0.000 0.208 293 R CA 0.000 56.165 56.100 0.109 0.000 0.921 293 R CB 0.000 30.355 30.300 0.091 0.000 0.687 293 R HN 0.000 nan 8.270 nan 0.000 0.535