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 1k9y_1_A DATA FIRST_RESID 2 DATA SEQUENCE ALERELLVAT QAVRKASLLT KRIQSEVISH KDSTTITKND NSPVTTGDYA DATA SEQUENCE AQTIIINAIK SNFPDDKVVG EESSSGLSDA FVSGILNEIK ANDEVYNKNY DATA SEQUENCE KKDDFLFTND QFPLKSLEDV RQIIDFGNYE GGRKGRFWCL DPIDGTKGFL DATA SEQUENCE RGEQFAVCLA LIVDGVVQLG CIGCPNLVLS SYGAQDLKGH ESFGYIFRAV DATA SEQUENCE RGLGAFYSPS SDAESWTKIH VRHLKDTKDM ITLEGVEKGH SSHDEQTAIK DATA SEQUENCE NKLNISKSLH LDSQAKYCLL ALGLADVYLR LPIKLSYQEK IWDHAAGNVI DATA SEQUENCE VHEAGGIHTD AMEDVPLDFG NGRTLATKGV IASSGPRELH DLVVSTSCDV DATA SEQUENCE IQSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.034 0.000 1.274 2 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 2 A CB 0.000 18.983 19.000 -0.029 0.000 0.831 3 L N 1.195 122.388 121.223 -0.050 0.000 3.029 3 L HA 0.305 4.632 4.340 -0.021 0.000 0.231 3 L C 1.206 178.070 176.870 -0.009 0.000 1.327 3 L CA -0.264 54.545 54.840 -0.052 0.000 1.166 3 L CB 0.232 42.224 42.059 -0.112 0.000 1.532 3 L HN 0.295 nan 8.230 nan 0.000 0.473 4 E N 0.172 120.378 120.200 0.009 0.000 2.031 4 E HA -0.211 4.127 4.350 -0.021 0.000 0.193 4 E C 2.096 178.740 176.600 0.074 0.000 0.994 4 E CA 0.998 57.408 56.400 0.016 0.000 0.800 4 E CB 0.051 29.759 29.700 0.012 0.000 0.752 4 E HN 0.205 nan 8.360 nan 0.000 0.447 5 R N 1.068 121.652 120.500 0.141 0.000 2.096 5 R HA -0.110 4.217 4.340 -0.021 0.000 0.235 5 R C 1.716 178.230 176.300 0.357 0.000 1.127 5 R CA 1.478 57.719 56.100 0.235 0.000 0.968 5 R CB -0.342 30.126 30.300 0.279 0.000 0.861 5 R HN 0.127 nan 8.270 nan 0.000 0.440 6 E N -0.343 120.060 120.200 0.338 0.000 2.106 6 E HA -0.121 4.216 4.350 -0.021 0.000 0.192 6 E C 1.688 178.469 176.600 0.302 0.000 0.984 6 E CA 0.958 57.587 56.400 0.381 0.000 0.806 6 E CB -0.288 29.443 29.700 0.053 0.000 0.750 6 E HN 0.134 nan 8.360 nan 0.000 0.458 7 L N 0.231 121.530 121.223 0.125 0.000 2.056 7 L HA -0.065 4.263 4.340 -0.021 0.000 0.207 7 L C 2.000 178.884 176.870 0.023 0.000 1.078 7 L CA 1.252 56.114 54.840 0.036 0.000 0.749 7 L CB -0.531 41.484 42.059 -0.073 0.000 0.901 7 L HN 0.211 nan 8.230 nan 0.000 0.433 8 L N -1.326 119.917 121.223 0.035 0.000 2.017 8 L HA -0.140 4.188 4.340 -0.021 0.000 0.208 8 L C 2.366 179.190 176.870 -0.078 0.000 1.073 8 L CA 1.844 56.671 54.840 -0.021 0.000 0.745 8 L CB -0.792 41.282 42.059 0.025 0.000 0.894 8 L HN 0.084 nan 8.230 nan 0.000 0.432 9 V N 0.374 120.353 119.914 0.109 0.000 2.287 9 V HA -0.325 3.782 4.120 -0.021 0.000 0.248 9 V C 2.850 178.961 176.094 0.029 0.000 1.053 9 V CA 1.792 64.181 62.300 0.150 0.000 1.027 9 V CB -1.511 30.521 31.823 0.348 0.000 0.646 9 V HN 0.641 nan 8.190 nan 0.000 0.447 10 A N -0.469 122.428 122.820 0.128 0.000 1.902 10 A HA -0.237 4.070 4.320 -0.021 0.000 0.217 10 A C 2.402 180.029 177.584 0.073 0.000 1.181 10 A CA 2.582 54.695 52.037 0.127 0.000 0.623 10 A CB -1.005 18.166 19.000 0.286 0.000 0.818 10 A HN 0.508 nan 8.150 nan 0.000 0.443 11 T N -0.166 114.410 114.554 0.036 0.000 2.708 11 T HA -0.135 4.202 4.350 -0.021 0.000 0.266 11 T C 2.098 176.829 174.700 0.051 0.000 1.037 11 T CA 1.568 63.709 62.100 0.068 0.000 1.146 11 T CB -0.217 68.685 68.868 0.057 0.000 0.865 11 T HN 0.439 nan 8.240 nan 0.000 0.435 12 Q N 0.505 120.223 119.800 -0.137 0.000 2.172 12 Q HA 0.159 4.487 4.340 -0.021 0.000 0.200 12 Q C 2.649 178.725 176.000 0.127 0.000 0.964 12 Q CA 1.164 56.879 55.803 -0.147 0.000 0.855 12 Q CB -0.602 27.579 28.738 -0.928 0.000 0.918 12 Q HN 0.558 nan 8.270 nan 0.000 0.444 13 A N 0.436 123.293 122.820 0.062 0.000 1.877 13 A HA -0.119 4.188 4.320 -0.021 0.000 0.216 13 A C 2.429 180.121 177.584 0.181 0.000 1.186 13 A CA 1.531 53.697 52.037 0.215 0.000 0.620 13 A CB -0.736 18.317 19.000 0.089 0.000 0.822 13 A HN 0.193 nan 8.150 nan 0.000 0.443 14 V N 0.120 120.121 119.914 0.144 0.000 2.343 14 V HA -0.267 3.841 4.120 -0.021 0.000 0.247 14 V C 2.650 178.861 176.094 0.195 0.000 1.051 14 V CA 2.310 64.705 62.300 0.158 0.000 1.036 14 V CB -0.839 31.085 31.823 0.168 0.000 0.654 14 V HN 0.656 nan 8.190 nan 0.000 0.451 15 R N 0.330 120.970 120.500 0.233 0.000 2.080 15 R HA -0.246 4.082 4.340 -0.021 0.000 0.236 15 R C 2.474 178.963 176.300 0.315 0.000 1.137 15 R CA 2.270 58.573 56.100 0.338 0.000 0.943 15 R CB -0.315 30.206 30.300 0.368 0.000 0.846 15 R HN 0.468 nan 8.270 nan 0.000 0.431 16 K N -0.320 120.126 120.400 0.077 0.000 2.057 16 K HA -0.124 4.184 4.320 -0.021 0.000 0.207 16 K C 1.863 178.339 176.600 -0.208 0.000 1.049 16 K CA 1.490 57.530 56.287 -0.413 0.000 0.931 16 K CB -0.143 31.826 32.500 -0.885 0.000 0.714 16 K HN 0.286 nan 8.250 nan 0.000 0.440 17 A N 0.316 123.113 122.820 -0.039 0.000 2.015 17 A HA -0.066 4.241 4.320 -0.021 0.000 0.219 17 A C 2.073 179.708 177.584 0.085 0.000 1.163 17 A CA 1.625 53.667 52.037 0.008 0.000 0.646 17 A CB -0.319 18.709 19.000 0.047 0.000 0.806 17 A HN 0.323 nan 8.150 nan 0.000 0.448 18 S N -0.567 115.232 115.700 0.165 0.000 2.383 18 S HA -0.099 4.358 4.470 -0.021 0.000 0.227 18 S C 1.811 176.546 174.600 0.224 0.000 1.026 18 S CA 1.326 59.691 58.200 0.275 0.000 0.981 18 S CB -0.295 63.128 63.200 0.373 0.000 0.818 18 S HN 0.504 nan 8.310 nan 0.000 0.472 19 L N 1.694 122.884 121.223 -0.055 0.000 2.072 19 L HA 0.132 4.459 4.340 -0.021 0.000 0.205 19 L C 2.021 178.814 176.870 -0.129 0.000 1.079 19 L CA 1.316 55.906 54.840 -0.416 0.000 0.752 19 L CB -0.544 41.026 42.059 -0.815 0.000 0.906 19 L HN 0.319 nan 8.230 nan 0.000 0.436 20 L N -0.976 120.199 121.223 -0.080 0.000 2.017 20 L HA -0.222 4.106 4.340 -0.021 0.000 0.208 20 L C 2.458 179.365 176.870 0.061 0.000 1.073 20 L CA 2.186 57.008 54.840 -0.030 0.000 0.745 20 L CB -0.626 41.401 42.059 -0.053 0.000 0.894 20 L HN 0.583 nan 8.230 nan 0.000 0.432 21 T N -2.728 111.902 114.554 0.127 0.000 2.777 21 T HA -0.219 4.119 4.350 -0.021 0.000 0.266 21 T C 1.871 176.819 174.700 0.412 0.000 1.040 21 T CA 1.275 63.511 62.100 0.225 0.000 1.141 21 T CB -0.314 68.683 68.868 0.215 0.000 0.868 21 T HN 0.165 nan 8.240 nan 0.000 0.444 22 K N 1.476 122.127 120.400 0.418 0.000 2.032 22 K HA 0.001 4.309 4.320 -0.021 0.000 0.209 22 K C 2.558 179.279 176.600 0.203 0.000 1.048 22 K CA 1.353 57.865 56.287 0.374 0.000 0.927 22 K CB -0.377 32.306 32.500 0.305 0.000 0.712 22 K HN 0.362 nan 8.250 nan 0.000 0.441 23 R N -0.258 120.311 120.500 0.116 0.000 2.075 23 R HA 0.016 4.344 4.340 -0.021 0.000 0.232 23 R C 2.421 178.747 176.300 0.043 0.000 1.126 23 R CA 1.549 57.682 56.100 0.055 0.000 0.963 23 R CB -0.313 29.994 30.300 0.012 0.000 0.858 23 R HN 0.291 nan 8.270 nan 0.000 0.435 24 I N 0.768 121.380 120.570 0.070 0.000 2.761 24 I HA -0.214 3.944 4.170 -0.021 0.000 0.261 24 I C 2.385 178.506 176.117 0.007 0.000 1.198 24 I CA 0.639 61.970 61.300 0.052 0.000 1.482 24 I CB -0.026 38.034 38.000 0.100 0.000 1.100 24 I HN 0.309 nan 8.210 nan 0.000 0.445 25 Q N 0.727 120.515 119.800 -0.019 0.000 2.029 25 Q HA -0.290 4.037 4.340 -0.021 0.000 0.209 25 Q C 2.214 178.017 176.000 -0.329 0.000 0.999 25 Q CA 3.182 58.752 55.803 -0.388 0.000 0.857 25 Q CB -0.027 28.514 28.738 -0.329 0.000 0.926 25 Q HN 0.605 nan 8.270 nan 0.000 0.415 26 S N -0.256 115.337 115.700 -0.178 0.000 2.399 26 S HA -0.161 4.296 4.470 -0.021 0.000 0.231 26 S C 2.058 176.551 174.600 -0.180 0.000 1.022 26 S CA 1.349 59.457 58.200 -0.154 0.000 0.983 26 S CB -0.771 62.373 63.200 -0.095 0.000 0.803 26 S HN 0.639 nan 8.310 nan 0.000 0.480 27 E N 1.336 121.425 120.200 -0.185 0.000 2.152 27 E HA 0.073 4.410 4.350 -0.021 0.000 0.192 27 E C 2.137 178.578 176.600 -0.264 0.000 0.983 27 E CA 1.181 57.410 56.400 -0.285 0.000 0.818 27 E CB -1.205 28.369 29.700 -0.211 0.000 0.758 27 E HN 0.443 nan 8.360 nan 0.000 0.467 28 V N 0.763 120.589 119.914 -0.148 0.000 2.307 28 V HA -0.196 3.912 4.120 -0.021 0.000 0.245 28 V C 2.643 178.699 176.094 -0.064 0.000 1.045 28 V CA 1.774 64.036 62.300 -0.062 0.000 1.024 28 V CB -0.380 31.446 31.823 0.006 0.000 0.651 28 V HN 0.587 nan 8.190 nan 0.000 0.449 29 I N 0.948 121.434 120.570 -0.141 0.000 2.208 29 I HA -0.260 3.897 4.170 -0.021 0.000 0.245 29 I C 2.646 178.751 176.117 -0.020 0.000 1.097 29 I CA 1.984 63.226 61.300 -0.096 0.000 1.363 29 I CB -0.436 37.482 38.000 -0.137 0.000 1.051 29 I HN 0.498 nan 8.210 nan 0.000 0.413 30 S N -0.267 115.409 115.700 -0.040 0.000 2.428 30 S HA -0.152 4.306 4.470 -0.021 0.000 0.230 30 S C 1.211 176.041 174.600 0.383 0.000 1.014 30 S CA 0.889 59.137 58.200 0.080 0.000 0.957 30 S CB -0.317 62.864 63.200 -0.032 0.000 0.784 30 S HN 0.455 nan 8.310 nan 0.000 0.499 31 H N 1.410 120.478 119.070 -0.003 0.000 2.502 31 H HA 0.370 4.914 4.556 -0.020 0.000 0.268 31 H C 1.319 176.665 175.328 0.030 0.000 1.177 31 H CA -0.205 55.849 56.048 0.011 0.000 0.961 31 H CB -0.214 29.552 29.762 0.007 0.000 1.737 31 H HN 0.457 nan 8.280 nan 0.000 0.569 32 K N -0.802 119.683 120.400 0.141 0.000 2.127 32 K HA -0.215 4.093 4.320 -0.021 0.000 0.208 32 K C 0.996 177.662 176.600 0.109 0.000 1.047 32 K CA 1.773 58.124 56.287 0.106 0.000 0.927 32 K CB -0.796 31.748 32.500 0.073 0.000 0.716 32 K HN 0.508 nan 8.250 nan 0.000 0.450 33 D N 1.682 122.135 120.400 0.089 0.000 2.123 33 D HA -0.153 4.474 4.640 -0.021 0.000 0.196 33 D C 2.001 178.362 176.300 0.101 0.000 0.992 33 D CA 1.873 55.916 54.000 0.073 0.000 0.833 33 D CB -0.357 40.464 40.800 0.036 0.000 0.954 33 D HN 0.625 nan 8.370 nan 0.000 0.455 34 S N -1.144 114.625 115.700 0.115 0.000 2.524 34 S HA 0.046 4.504 4.470 -0.021 0.000 0.215 34 S C 1.583 176.309 174.600 0.209 0.000 0.986 34 S CA 0.447 58.733 58.200 0.143 0.000 0.911 34 S CB -0.228 63.024 63.200 0.086 0.000 0.805 34 S HN 0.355 nan 8.310 nan 0.000 0.501 35 T N -1.828 112.852 114.554 0.210 0.000 3.023 35 T HA 0.281 4.619 4.350 -0.021 0.000 0.253 35 T C 0.355 175.271 174.700 0.360 0.000 1.038 35 T CA -0.020 62.217 62.100 0.227 0.000 0.962 35 T CB 0.150 69.105 68.868 0.144 0.000 1.018 35 T HN 0.213 nan 8.240 nan 0.000 0.521 36 T N 2.107 116.841 114.554 0.300 0.000 2.848 36 T HA 0.691 5.028 4.350 -0.021 0.000 0.285 36 T C -0.853 173.944 174.700 0.162 0.000 0.995 36 T CA -0.573 61.663 62.100 0.227 0.000 0.970 36 T CB 1.662 70.623 68.868 0.154 0.000 0.976 36 T HN 0.228 nan 8.240 nan 0.000 0.441 37 I N 1.898 122.536 120.570 0.113 0.000 2.646 37 I HA 0.404 4.561 4.170 -0.021 0.000 0.299 37 I C 0.105 176.245 176.117 0.038 0.000 1.036 37 I CA -0.853 60.463 61.300 0.027 0.000 1.074 37 I CB 2.377 40.337 38.000 -0.067 0.000 1.258 37 I HN 0.467 nan 8.210 nan 0.000 0.430 38 T N 5.402 119.971 114.554 0.025 0.000 2.767 38 T HA 0.336 4.673 4.350 -0.021 0.000 0.288 38 T C 0.113 174.829 174.700 0.027 0.000 0.963 38 T CA -0.659 61.461 62.100 0.032 0.000 1.019 38 T CB 1.041 69.928 68.868 0.032 0.000 0.923 38 T HN 0.423 nan 8.240 nan 0.000 0.468 39 K N 2.048 122.471 120.400 0.038 0.000 2.488 39 K HA 0.229 4.537 4.320 -0.021 0.000 0.255 39 K C 1.615 178.240 176.600 0.041 0.000 1.036 39 K CA -0.837 55.474 56.287 0.040 0.000 0.990 39 K CB 0.333 32.862 32.500 0.049 0.000 1.304 39 K HN 0.559 nan 8.250 nan 0.000 0.505 40 N N 0.941 119.668 118.700 0.045 0.000 2.457 40 N HA -0.138 4.590 4.740 -0.021 0.000 0.180 40 N C 0.409 175.949 175.510 0.050 0.000 1.050 40 N CA 1.097 54.173 53.050 0.042 0.000 0.906 40 N CB -0.165 38.347 38.487 0.041 0.000 0.968 40 N HN 0.523 nan 8.380 nan 0.000 0.445 41 D N -0.449 119.989 120.400 0.063 0.000 2.342 41 D HA 0.050 4.677 4.640 -0.021 0.000 0.221 41 D C -0.129 176.210 176.300 0.065 0.000 1.101 41 D CA -0.434 53.609 54.000 0.071 0.000 0.837 41 D CB -0.425 40.433 40.800 0.096 0.000 0.938 41 D HN -0.002 nan 8.370 nan 0.000 0.508 42 N N -0.405 118.328 118.700 0.056 0.000 2.909 42 N HA -0.173 4.554 4.740 -0.021 0.000 0.242 42 N C -0.388 175.159 175.510 0.062 0.000 0.975 42 N CA 1.167 54.248 53.050 0.052 0.000 0.921 42 N CB -1.837 36.678 38.487 0.046 0.000 1.112 42 N HN 0.560 nan 8.380 nan 0.000 0.581 43 S N 0.644 116.387 115.700 0.072 0.000 2.601 43 S HA 0.593 5.050 4.470 -0.021 0.000 0.271 43 S C -2.241 172.402 174.600 0.070 0.000 1.305 43 S CA -0.979 57.272 58.200 0.084 0.000 1.022 43 S CB 2.243 65.501 63.200 0.096 0.000 0.940 43 S HN 0.039 nan 8.310 nan 0.000 0.525 44 P HA 0.404 nan 4.420 nan 0.000 0.277 44 P C -1.013 176.310 177.300 0.037 0.000 1.240 44 P CA -0.476 62.664 63.100 0.066 0.000 0.798 44 P CB 1.273 33.024 31.700 0.085 0.000 0.979 45 V N 1.961 121.893 119.914 0.029 0.000 2.888 45 V HA 0.613 4.721 4.120 -0.021 0.000 0.309 45 V C -0.409 175.727 176.094 0.070 0.000 1.114 45 V CA -0.234 62.041 62.300 -0.041 0.000 0.940 45 V CB 2.274 33.997 31.823 -0.166 0.000 1.021 45 V HN 0.925 nan 8.190 nan 0.000 0.426 46 T N 1.142 115.734 114.554 0.063 0.000 2.926 46 T HA 0.370 4.707 4.350 -0.021 0.000 0.289 46 T C 1.008 175.904 174.700 0.326 0.000 1.054 46 T CA 0.313 62.556 62.100 0.240 0.000 1.015 46 T CB 1.544 70.539 68.868 0.211 0.000 1.167 46 T HN 0.628 nan 8.240 nan 0.000 0.526 47 T N 1.061 115.816 114.554 0.336 0.000 2.685 47 T HA -0.059 4.279 4.350 -0.021 0.000 0.268 47 T C 2.206 176.973 174.700 0.112 0.000 1.034 47 T CA 2.113 64.314 62.100 0.169 0.000 1.149 47 T CB -1.107 67.726 68.868 -0.060 0.000 0.860 47 T HN 0.878 nan 8.240 nan 0.000 0.449 48 G N 1.453 110.279 108.800 0.044 0.000 2.446 48 G HA2 -0.246 3.701 3.960 -0.021 0.000 0.217 48 G HA3 -0.246 3.701 3.960 -0.021 0.000 0.217 48 G C 1.190 175.986 174.900 -0.174 0.000 1.168 48 G CA 1.339 46.380 45.100 -0.099 0.000 0.771 48 G HN 0.482 nan 8.290 nan 0.000 0.551 49 D N -0.286 119.979 120.400 -0.225 0.000 2.097 49 D HA -0.114 4.513 4.640 -0.021 0.000 0.195 49 D C 2.114 178.308 176.300 -0.177 0.000 0.989 49 D CA 1.060 54.898 54.000 -0.271 0.000 0.827 49 D CB -0.279 40.291 40.800 -0.383 0.000 0.966 49 D HN 0.426 nan 8.370 nan 0.000 0.456 50 Y N 0.978 121.283 120.300 0.008 0.000 2.200 50 Y HA -0.043 4.495 4.550 -0.021 0.000 0.290 50 Y C 2.463 178.366 175.900 0.005 0.000 1.137 50 Y CA 0.895 59.013 58.100 0.031 0.000 1.163 50 Y CB -0.741 37.789 38.460 0.118 0.000 0.988 50 Y HN -0.054 nan 8.280 nan 0.000 0.518 51 A N 0.062 122.965 122.820 0.137 0.000 1.902 51 A HA -0.127 4.180 4.320 -0.021 0.000 0.217 51 A C 2.454 180.051 177.584 0.022 0.000 1.181 51 A CA 1.877 53.947 52.037 0.055 0.000 0.623 51 A CB -1.213 17.798 19.000 0.018 0.000 0.818 51 A HN 0.395 nan 8.150 nan 0.000 0.443 52 A N -0.905 121.913 122.820 -0.002 0.000 1.930 52 A HA -0.183 4.125 4.320 -0.021 0.000 0.217 52 A C 2.182 179.771 177.584 0.007 0.000 1.175 52 A CA 1.790 53.823 52.037 -0.007 0.000 0.627 52 A CB -0.523 18.460 19.000 -0.028 0.000 0.815 52 A HN 0.657 nan 8.150 nan 0.000 0.443 53 Q N -0.739 119.067 119.800 0.009 0.000 2.119 53 Q HA -0.128 4.200 4.340 -0.021 0.000 0.201 53 Q C 1.987 178.010 176.000 0.038 0.000 0.972 53 Q CA 1.956 57.768 55.803 0.014 0.000 0.847 53 Q CB -0.265 28.481 28.738 0.013 0.000 0.903 53 Q HN 0.596 nan 8.270 nan 0.000 0.433 54 T N 1.209 115.798 114.554 0.059 0.000 2.652 54 T HA -0.164 4.174 4.350 -0.021 0.000 0.267 54 T C 1.772 176.498 174.700 0.043 0.000 1.039 54 T CA 1.587 63.721 62.100 0.057 0.000 1.153 54 T CB -0.279 68.625 68.868 0.060 0.000 0.863 54 T HN 0.277 nan 8.240 nan 0.000 0.428 55 I N 0.484 121.073 120.570 0.032 0.000 2.163 55 I HA -0.176 3.981 4.170 -0.021 0.000 0.243 55 I C 2.311 178.472 176.117 0.075 0.000 1.085 55 I CA 1.473 62.799 61.300 0.044 0.000 1.347 55 I CB -0.402 37.594 38.000 -0.006 0.000 1.044 55 I HN 0.228 nan 8.210 nan 0.000 0.408 56 I N 0.403 120.997 120.570 0.040 0.000 2.202 56 I HA -0.271 3.886 4.170 -0.021 0.000 0.242 56 I C 2.428 178.502 176.117 -0.072 0.000 1.091 56 I CA 1.491 62.795 61.300 0.006 0.000 1.368 56 I CB -0.207 37.794 38.000 0.002 0.000 1.058 56 I HN 0.143 nan 8.210 nan 0.000 0.410 57 I N 0.643 121.177 120.570 -0.060 0.000 2.315 57 I HA -0.273 3.884 4.170 -0.021 0.000 0.248 57 I C 2.161 178.186 176.117 -0.153 0.000 1.117 57 I CA 1.466 62.700 61.300 -0.110 0.000 1.404 57 I CB -0.527 37.467 38.000 -0.011 0.000 1.071 57 I HN 0.312 nan 8.210 nan 0.000 0.419 58 N N 0.967 119.626 118.700 -0.069 0.000 2.188 58 N HA -0.126 4.601 4.740 -0.021 0.000 0.184 58 N C 1.883 177.333 175.510 -0.100 0.000 1.018 58 N CA 1.314 54.317 53.050 -0.078 0.000 0.858 58 N CB 0.009 38.520 38.487 0.039 0.000 0.989 58 N HN 0.302 nan 8.380 nan 0.000 0.426 59 A N 0.403 123.202 122.820 -0.036 0.000 1.898 59 A HA -0.069 4.239 4.320 -0.021 0.000 0.216 59 A C 2.154 179.632 177.584 -0.176 0.000 1.181 59 A CA 0.953 52.956 52.037 -0.058 0.000 0.620 59 A CB -0.658 18.387 19.000 0.074 0.000 0.819 59 A HN 0.358 nan 8.150 nan 0.000 0.442 60 I N -0.536 119.879 120.570 -0.259 0.000 2.179 60 I HA -0.239 3.918 4.170 -0.021 0.000 0.242 60 I C 2.334 178.302 176.117 -0.248 0.000 1.088 60 I CA 1.252 62.346 61.300 -0.342 0.000 1.357 60 I CB -0.219 37.379 38.000 -0.671 0.000 1.051 60 I HN 0.168 nan 8.210 nan 0.000 0.409 61 K N 0.478 120.639 120.400 -0.398 0.000 2.147 61 K HA -0.075 4.232 4.320 -0.021 0.000 0.205 61 K C 2.248 178.627 176.600 -0.369 0.000 1.049 61 K CA 1.150 57.073 56.287 -0.607 0.000 0.936 61 K CB -0.347 31.348 32.500 -1.340 0.000 0.722 61 K HN 0.222 nan 8.250 nan 0.000 0.446 62 S N 1.373 116.942 115.700 -0.219 0.000 2.402 62 S HA -0.031 4.426 4.470 -0.021 0.000 0.229 62 S C 1.499 175.991 174.600 -0.180 0.000 1.021 62 S CA 0.876 59.044 58.200 -0.054 0.000 0.974 62 S CB -0.040 63.102 63.200 -0.096 0.000 0.800 62 S HN 0.346 nan 8.310 nan 0.000 0.484 63 N N -0.338 118.172 118.700 -0.317 0.000 2.388 63 N HA 0.146 4.874 4.740 -0.021 0.000 0.176 63 N C -0.777 174.262 175.510 -0.784 0.000 1.062 63 N CA 0.596 53.297 53.050 -0.582 0.000 0.895 63 N CB 0.457 38.511 38.487 -0.723 0.000 1.018 63 N HN 0.296 nan 8.380 nan 0.000 0.456 64 F N -0.106 119.815 119.950 -0.049 0.000 2.872 64 F HA 0.352 4.865 4.527 -0.023 0.000 0.363 64 F C -2.059 173.707 175.800 -0.057 0.000 1.357 64 F CA -1.690 56.306 58.000 -0.007 0.000 1.174 64 F CB 1.693 40.739 39.000 0.077 0.000 1.860 64 F HN -0.210 nan 8.300 nan 0.000 0.615 65 P HA -0.119 nan 4.420 nan 0.000 0.219 65 P C 0.753 178.060 177.300 0.012 0.000 1.146 65 P CA 1.501 64.651 63.100 0.083 0.000 0.808 65 P CB 0.365 32.177 31.700 0.187 0.000 0.779 66 D N -1.300 119.126 120.400 0.043 0.000 2.339 66 D HA 0.032 4.659 4.640 -0.021 0.000 0.217 66 D C 0.027 176.315 176.300 -0.020 0.000 1.050 66 D CA 0.331 54.336 54.000 0.008 0.000 0.856 66 D CB -0.111 40.709 40.800 0.035 0.000 0.922 66 D HN 0.175 nan 8.370 nan 0.000 0.518 67 D N 1.443 121.848 120.400 0.009 0.000 2.372 67 D HA 0.128 4.756 4.640 -0.021 0.000 0.243 67 D C 0.366 176.657 176.300 -0.014 0.000 1.121 67 D CA 0.216 54.253 54.000 0.061 0.000 0.898 67 D CB 1.175 42.128 40.800 0.256 0.000 1.202 67 D HN -0.159 nan 8.370 nan 0.000 0.428 68 K N 0.530 120.925 120.400 -0.009 0.000 2.143 68 K HA 0.571 4.878 4.320 -0.021 0.000 0.272 68 K C -0.857 175.852 176.600 0.181 0.000 1.001 68 K CA -0.759 55.462 56.287 -0.111 0.000 0.915 68 K CB 1.497 33.633 32.500 -0.607 0.000 1.047 68 K HN 0.095 nan 8.250 nan 0.000 0.458 69 V N 2.458 122.502 119.914 0.217 0.000 2.638 69 V HA 0.208 4.315 4.120 -0.021 0.000 0.306 69 V C -0.669 175.652 176.094 0.378 0.000 1.052 69 V CA -1.074 61.434 62.300 0.347 0.000 0.885 69 V CB 1.957 33.907 31.823 0.210 0.000 0.999 69 V HN 0.450 nan 8.190 nan 0.000 0.424 70 V N 3.907 124.094 119.914 0.454 0.000 2.334 70 V HA 0.717 4.824 4.120 -0.021 0.000 0.267 70 V C 0.793 177.031 176.094 0.240 0.000 1.040 70 V CA -0.014 62.504 62.300 0.363 0.000 0.866 70 V CB 1.038 33.135 31.823 0.457 0.000 1.019 70 V HN 0.987 nan 8.190 nan 0.000 0.468 71 G N 2.375 111.203 108.800 0.046 0.000 2.448 71 G HA2 0.463 4.410 3.960 -0.021 0.000 0.324 71 G HA3 0.463 4.410 3.960 -0.021 0.000 0.324 71 G C 0.417 174.992 174.900 -0.541 0.000 1.203 71 G CA -0.307 44.691 45.100 -0.171 0.000 0.954 71 G HN 0.675 nan 8.290 nan 0.000 0.480 72 E N 0.211 119.838 120.200 -0.954 0.000 2.077 72 E HA -0.096 4.241 4.350 -0.021 0.000 0.193 72 E C 0.290 176.587 176.600 -0.505 0.000 0.989 72 E CA 0.918 56.569 56.400 -1.250 0.000 0.800 72 E CB 0.174 29.193 29.700 -1.135 0.000 0.746 72 E HN 0.487 nan 8.360 nan 0.000 0.452 73 E N 0.250 120.267 120.200 -0.305 0.000 2.232 73 E HA 0.306 4.644 4.350 -0.021 0.000 0.265 73 E C -0.930 175.681 176.600 0.018 0.000 1.001 73 E CA -0.418 55.904 56.400 -0.130 0.000 0.870 73 E CB 1.838 31.416 29.700 -0.203 0.000 1.175 73 E HN -0.050 nan 8.360 nan 0.000 0.407 74 S N -0.480 115.297 115.700 0.128 0.000 2.548 74 S HA 0.227 4.685 4.470 -0.021 0.000 0.286 74 S C 0.578 175.262 174.600 0.141 0.000 1.098 74 S CA -0.293 57.972 58.200 0.109 0.000 0.930 74 S CB 1.031 64.267 63.200 0.059 0.000 1.070 74 S HN 0.456 nan 8.310 nan 0.000 0.480 75 S N 2.227 117.942 115.700 0.026 0.000 2.558 75 S HA 0.139 4.597 4.470 -0.021 0.000 0.217 75 S C 0.415 174.959 174.600 -0.094 0.000 0.975 75 S CA -0.188 57.956 58.200 -0.092 0.000 0.912 75 S CB -0.341 62.803 63.200 -0.093 0.000 0.776 75 S HN 0.565 nan 8.310 nan 0.000 0.526 76 S N 1.563 117.238 115.700 -0.042 0.000 2.546 76 S HA 0.463 4.920 4.470 -0.021 0.000 0.290 76 S C 1.454 176.018 174.600 -0.060 0.000 1.290 76 S CA 0.267 58.443 58.200 -0.041 0.000 1.069 76 S CB 0.277 63.467 63.200 -0.017 0.000 0.846 76 S HN 1.118 nan 8.310 nan 0.000 0.495 77 G N 2.072 110.835 108.800 -0.063 0.000 2.253 77 G HA2 -0.247 3.701 3.960 -0.021 0.000 0.251 77 G HA3 -0.247 3.701 3.960 -0.021 0.000 0.251 77 G C 0.081 174.917 174.900 -0.106 0.000 0.998 77 G CA -0.175 44.882 45.100 -0.070 0.000 0.621 77 G HN 0.615 nan 8.290 nan 0.000 0.524 78 L N 2.424 123.555 121.223 -0.154 0.000 2.499 78 L HA 0.380 4.707 4.340 -0.021 0.000 0.273 78 L C 1.588 178.411 176.870 -0.079 0.000 1.195 78 L CA 0.349 55.073 54.840 -0.193 0.000 0.882 78 L CB 0.764 42.667 42.059 -0.258 0.000 1.133 78 L HN 0.527 nan 8.230 nan 0.000 0.483 79 S N 0.915 116.594 115.700 -0.035 0.000 2.593 79 S HA 0.042 4.499 4.470 -0.021 0.000 0.269 79 S C 0.703 175.334 174.600 0.052 0.000 1.334 79 S CA -0.758 57.454 58.200 0.020 0.000 1.015 79 S CB 1.154 64.381 63.200 0.046 0.000 0.912 79 S HN 0.598 nan 8.310 nan 0.000 0.541 80 D N 1.820 122.238 120.400 0.030 0.000 2.149 80 D HA -0.063 4.565 4.640 -0.021 0.000 0.198 80 D C 2.165 178.488 176.300 0.039 0.000 0.990 80 D CA 1.802 55.818 54.000 0.026 0.000 0.839 80 D CB -0.785 40.022 40.800 0.012 0.000 0.948 80 D HN 0.732 nan 8.370 nan 0.000 0.460 81 A N -0.104 122.748 122.820 0.053 0.000 1.930 81 A HA -0.146 4.161 4.320 -0.021 0.000 0.217 81 A C 2.099 179.721 177.584 0.063 0.000 1.175 81 A CA 0.857 52.923 52.037 0.049 0.000 0.627 81 A CB -0.871 18.161 19.000 0.053 0.000 0.815 81 A HN 0.267 nan 8.150 nan 0.000 0.443 82 F N 0.344 120.276 119.950 -0.030 0.000 2.163 82 F HA -0.094 4.420 4.527 -0.021 0.000 0.297 82 F C 2.219 177.986 175.800 -0.054 0.000 1.094 82 F CA 1.685 59.664 58.000 -0.034 0.000 1.290 82 F CB 0.004 38.974 39.000 -0.050 0.000 1.017 82 F HN 0.028 nan 8.300 nan 0.000 0.483 83 V N 0.258 120.251 119.914 0.131 0.000 2.407 83 V HA -0.306 3.801 4.120 -0.021 0.000 0.248 83 V C 2.593 178.666 176.094 -0.035 0.000 1.055 83 V CA 1.920 64.237 62.300 0.028 0.000 1.049 83 V CB -1.249 30.585 31.823 0.018 0.000 0.662 83 V HN 0.567 nan 8.190 nan 0.000 0.455 84 S N 1.089 116.770 115.700 -0.031 0.000 2.400 84 S HA -0.136 4.322 4.470 -0.021 0.000 0.232 84 S C 2.045 176.600 174.600 -0.075 0.000 1.025 84 S CA 1.529 59.705 58.200 -0.041 0.000 0.993 84 S CB -0.873 62.312 63.200 -0.026 0.000 0.808 84 S HN 0.560 nan 8.310 nan 0.000 0.478 85 G N 1.711 110.429 108.800 -0.136 0.000 2.394 85 G HA2 0.026 3.973 3.960 -0.021 0.000 0.215 85 G HA3 0.026 3.973 3.960 -0.021 0.000 0.215 85 G C 1.396 176.190 174.900 -0.177 0.000 1.165 85 G CA 0.757 45.745 45.100 -0.185 0.000 0.784 85 G HN 0.565 nan 8.290 nan 0.000 0.535 86 I N 0.102 120.557 120.570 -0.191 0.000 2.163 86 I HA -0.160 3.997 4.170 -0.021 0.000 0.243 86 I C 2.583 178.669 176.117 -0.052 0.000 1.085 86 I CA 0.718 61.961 61.300 -0.096 0.000 1.347 86 I CB -0.242 37.736 38.000 -0.036 0.000 1.044 86 I HN 0.163 nan 8.210 nan 0.000 0.408 87 L N 1.283 122.480 121.223 -0.045 0.000 2.046 87 L HA -0.249 4.079 4.340 -0.021 0.000 0.208 87 L C 2.173 179.023 176.870 -0.033 0.000 1.077 87 L CA 2.000 56.824 54.840 -0.028 0.000 0.747 87 L CB -0.913 41.135 42.059 -0.019 0.000 0.896 87 L HN 0.241 nan 8.230 nan 0.000 0.432 88 N N -0.559 118.116 118.700 -0.042 0.000 2.120 88 N HA -0.209 4.518 4.740 -0.021 0.000 0.188 88 N C 1.741 177.228 175.510 -0.039 0.000 1.024 88 N CA 1.537 54.564 53.050 -0.038 0.000 0.852 88 N CB -0.075 38.388 38.487 -0.041 0.000 1.003 88 N HN 0.370 nan 8.380 nan 0.000 0.424 89 E N 0.143 120.315 120.200 -0.047 0.000 2.150 89 E HA -0.076 4.262 4.350 -0.021 0.000 0.193 89 E C 2.142 178.716 176.600 -0.043 0.000 0.985 89 E CA 0.519 56.895 56.400 -0.041 0.000 0.814 89 E CB -0.164 29.512 29.700 -0.040 0.000 0.752 89 E HN 0.545 nan 8.360 nan 0.000 0.466 90 I N 1.189 121.733 120.570 -0.043 0.000 2.179 90 I HA -0.254 3.904 4.170 -0.021 0.000 0.242 90 I C 2.172 178.254 176.117 -0.058 0.000 1.088 90 I CA 1.045 62.311 61.300 -0.056 0.000 1.357 90 I CB -0.138 37.837 38.000 -0.041 0.000 1.051 90 I HN -0.046 nan 8.210 nan 0.000 0.409 91 K N 0.995 121.371 120.400 -0.040 0.000 2.148 91 K HA -0.015 4.292 4.320 -0.021 0.000 0.204 91 K C 2.159 178.742 176.600 -0.028 0.000 1.050 91 K CA 1.366 57.634 56.287 -0.031 0.000 0.942 91 K CB -0.637 31.851 32.500 -0.020 0.000 0.724 91 K HN 0.297 nan 8.250 nan 0.000 0.446 92 A N 1.865 124.667 122.820 -0.029 0.000 1.877 92 A HA -0.241 4.067 4.320 -0.021 0.000 0.216 92 A C 2.167 179.737 177.584 -0.024 0.000 1.186 92 A CA 2.104 54.127 52.037 -0.023 0.000 0.620 92 A CB -0.776 18.210 19.000 -0.024 0.000 0.822 92 A HN 0.431 nan 8.150 nan 0.000 0.443 93 N N -0.015 118.662 118.700 -0.039 0.000 2.166 93 N HA -0.152 4.576 4.740 -0.021 0.000 0.186 93 N C 1.154 176.646 175.510 -0.030 0.000 1.019 93 N CA 1.638 54.660 53.050 -0.046 0.000 0.856 93 N CB -0.258 38.176 38.487 -0.089 0.000 0.993 93 N HN 0.382 nan 8.380 nan 0.000 0.426 94 D N 0.273 120.641 120.400 -0.053 0.000 2.133 94 D HA -0.182 4.446 4.640 -0.021 0.000 0.195 94 D C 1.637 177.956 176.300 0.032 0.000 0.997 94 D CA 0.821 54.806 54.000 -0.025 0.000 0.840 94 D CB -0.293 40.480 40.800 -0.044 0.000 0.947 94 D HN 0.430 nan 8.370 nan 0.000 0.452 95 E N 0.705 120.912 120.200 0.012 0.000 2.107 95 E HA -0.096 4.241 4.350 -0.021 0.000 0.191 95 E C 2.114 178.720 176.600 0.009 0.000 0.982 95 E CA 0.422 56.827 56.400 0.009 0.000 0.809 95 E CB 0.173 29.871 29.700 -0.003 0.000 0.756 95 E HN 0.099 nan 8.360 nan 0.000 0.459 96 V N 0.501 120.427 119.914 0.020 0.000 2.323 96 V HA -0.215 3.892 4.120 -0.021 0.000 0.244 96 V C 2.292 178.414 176.094 0.046 0.000 1.041 96 V CA 1.801 64.112 62.300 0.017 0.000 1.025 96 V CB -0.846 30.994 31.823 0.029 0.000 0.656 96 V HN 0.293 nan 8.190 nan 0.000 0.451 97 Y N 1.952 122.238 120.300 -0.023 0.000 2.163 97 Y HA -0.216 4.326 4.550 -0.014 0.000 0.288 97 Y C 2.524 178.436 175.900 0.019 0.000 1.136 97 Y CA 2.072 60.204 58.100 0.053 0.000 1.147 97 Y CB -0.194 38.249 38.460 -0.030 0.000 0.987 97 Y HN 0.290 nan 8.280 nan 0.000 0.509 98 N N 0.481 119.259 118.700 0.130 0.000 2.223 98 N HA -0.155 4.573 4.740 -0.021 0.000 0.185 98 N C 1.573 177.049 175.510 -0.057 0.000 1.016 98 N CA 1.511 54.590 53.050 0.049 0.000 0.863 98 N CB -0.294 38.246 38.487 0.088 0.000 0.983 98 N HN 0.397 nan 8.380 nan 0.000 0.429 99 K N 0.146 120.496 120.400 -0.084 0.000 2.057 99 K HA 0.041 4.348 4.320 -0.021 0.000 0.207 99 K C 1.099 177.567 176.600 -0.220 0.000 1.049 99 K CA 0.976 57.189 56.287 -0.123 0.000 0.931 99 K CB 0.092 32.519 32.500 -0.121 0.000 0.714 99 K HN 0.256 nan 8.250 nan 0.000 0.440 100 N N -1.333 117.138 118.700 -0.381 0.000 2.460 100 N HA 0.030 4.758 4.740 -0.021 0.000 0.193 100 N C 0.642 175.687 175.510 -0.775 0.000 1.080 100 N CA 0.758 53.394 53.050 -0.690 0.000 0.869 100 N CB 0.613 38.420 38.487 -1.133 0.000 1.201 100 N HN 0.158 nan 8.380 nan 0.000 0.457 101 Y N 0.746 120.864 120.300 -0.304 0.000 2.563 101 Y HA 0.344 4.871 4.550 -0.038 0.000 0.250 101 Y C 0.538 176.170 175.900 -0.447 0.000 1.126 101 Y CA -0.622 57.244 58.100 -0.390 0.000 1.231 101 Y CB 0.327 38.490 38.460 -0.495 0.000 1.288 101 Y HN -0.249 nan 8.280 nan 0.000 0.537 102 K N 2.398 122.644 120.400 -0.257 0.000 2.436 102 K HA 0.042 4.350 4.320 -0.021 0.000 0.275 102 K C -0.021 176.632 176.600 0.088 0.000 0.999 102 K CA -0.084 56.176 56.287 -0.045 0.000 0.980 102 K CB 0.528 33.071 32.500 0.071 0.000 0.919 102 K HN -0.046 nan 8.250 nan 0.000 0.484 103 K N 3.168 123.704 120.400 0.227 0.000 2.213 103 K HA 0.089 4.396 4.320 -0.021 0.000 0.270 103 K C -0.991 175.736 176.600 0.212 0.000 1.002 103 K CA -0.607 55.795 56.287 0.192 0.000 0.868 103 K CB 1.217 33.830 32.500 0.188 0.000 1.093 103 K HN 0.549 nan 8.250 nan 0.000 0.454 104 D N 2.943 123.426 120.400 0.139 0.000 2.449 104 D HA -0.023 4.604 4.640 -0.021 0.000 0.236 104 D C -0.427 175.957 176.300 0.140 0.000 1.149 104 D CA 1.091 55.162 54.000 0.119 0.000 0.878 104 D CB 0.500 41.346 40.800 0.076 0.000 1.198 104 D HN 0.779 nan 8.370 nan 0.000 0.446 105 D N 0.733 121.198 120.400 0.109 0.000 2.708 105 D HA -0.261 4.367 4.640 -0.021 0.000 0.236 105 D C -1.486 174.892 176.300 0.129 0.000 1.146 105 D CA 0.708 54.757 54.000 0.082 0.000 0.662 105 D CB -1.218 39.621 40.800 0.065 0.000 1.059 105 D HN 0.290 nan 8.370 nan 0.000 0.428 106 F N 0.099 120.051 119.950 0.005 0.000 2.561 106 F HA 0.528 5.049 4.527 -0.010 0.000 0.313 106 F C -1.254 174.505 175.800 -0.069 0.000 1.126 106 F CA -0.993 56.971 58.000 -0.061 0.000 0.918 106 F CB 1.152 40.105 39.000 -0.080 0.000 1.199 106 F HN -0.103 nan 8.300 nan 0.000 0.444 107 L N 7.042 127.571 121.223 -1.156 0.000 2.282 107 L HA 0.332 4.660 4.340 -0.021 0.000 0.288 107 L C -0.069 176.274 176.870 -0.879 0.000 1.033 107 L CA -0.380 54.037 54.840 -0.705 0.000 0.807 107 L CB 1.353 43.141 42.059 -0.452 0.000 1.209 107 L HN 0.763 nan 8.230 nan 0.000 0.423 108 F N 0.384 120.202 119.950 -0.219 0.000 2.619 108 F HA 0.039 4.548 4.527 -0.029 0.000 0.293 108 F C 1.285 177.050 175.800 -0.058 0.000 1.119 108 F CA 0.129 58.099 58.000 -0.051 0.000 1.445 108 F CB 0.572 39.614 39.000 0.069 0.000 1.119 108 F HN 0.522 nan 8.300 nan 0.000 0.573 109 T N -1.886 112.718 114.554 0.084 0.000 2.853 109 T HA 0.591 4.928 4.350 -0.021 0.000 0.311 109 T C -0.999 173.725 174.700 0.041 0.000 1.307 109 T CA -0.903 61.251 62.100 0.090 0.000 1.019 109 T CB 2.598 71.532 68.868 0.109 0.000 1.264 109 T HN 0.098 nan 8.240 nan 0.000 0.497 110 N N -0.488 118.252 118.700 0.067 0.000 3.344 110 N HA 0.341 5.068 4.740 -0.021 0.000 0.296 110 N C 0.060 175.576 175.510 0.010 0.000 1.571 110 N CA -0.699 52.364 53.050 0.023 0.000 0.844 110 N CB -0.090 38.398 38.487 0.001 0.000 1.718 110 N HN 0.530 nan 8.380 nan 0.000 0.589 111 D N -0.342 120.043 120.400 -0.025 0.000 2.133 111 D HA -0.227 4.401 4.640 -0.021 0.000 0.195 111 D C 1.167 177.400 176.300 -0.111 0.000 0.997 111 D CA 1.602 55.570 54.000 -0.052 0.000 0.840 111 D CB 0.152 40.918 40.800 -0.056 0.000 0.947 111 D HN 0.682 nan 8.370 nan 0.000 0.452 112 Q N -0.622 119.067 119.800 -0.186 0.000 2.187 112 Q HA -0.087 4.241 4.340 -0.021 0.000 0.199 112 Q C -0.082 175.515 176.000 -0.671 0.000 0.957 112 Q CA 0.751 56.274 55.803 -0.467 0.000 0.857 112 Q CB 0.255 28.628 28.738 -0.608 0.000 0.929 112 Q HN 0.117 nan 8.270 nan 0.000 0.453 113 F N 0.634 120.594 119.950 0.015 0.000 2.660 113 F HA 0.348 4.863 4.527 -0.021 0.000 0.352 113 F C -2.013 173.802 175.800 0.026 0.000 1.257 113 F CA -2.171 55.851 58.000 0.037 0.000 1.200 113 F CB 1.801 40.823 39.000 0.037 0.000 1.473 113 F HN 0.050 nan 8.300 nan 0.000 0.561 114 P HA 0.007 nan 4.420 nan 0.000 0.245 114 P C 0.510 177.861 177.300 0.085 0.000 1.203 114 P CA 0.312 63.460 63.100 0.080 0.000 0.792 114 P CB 0.867 32.587 31.700 0.035 0.000 0.997 115 L N -0.503 120.783 121.223 0.106 0.000 3.823 115 L HA -0.186 4.142 4.340 -0.021 0.000 0.525 115 L C 0.846 177.745 176.870 0.050 0.000 1.247 115 L CA 0.855 55.745 54.840 0.083 0.000 0.776 115 L CB -1.888 40.222 42.059 0.085 0.000 1.443 115 L HN 0.033 nan 8.230 nan 0.000 0.831 116 K N -1.225 119.200 120.400 0.041 0.000 2.424 116 K HA 0.286 4.594 4.320 -0.021 0.000 0.198 116 K C 0.810 177.420 176.600 0.017 0.000 1.190 116 K CA 0.754 57.055 56.287 0.024 0.000 0.935 116 K CB 0.779 33.291 32.500 0.020 0.000 1.087 116 K HN 0.668 nan 8.250 nan 0.000 0.524 117 S N -0.647 115.064 115.700 0.019 0.000 2.726 117 S HA 0.326 4.784 4.470 -0.021 0.000 0.308 117 S C 1.263 175.869 174.600 0.009 0.000 1.115 117 S CA -0.809 57.397 58.200 0.011 0.000 0.965 117 S CB 1.022 64.227 63.200 0.009 0.000 1.145 117 S HN 0.064 nan 8.310 nan 0.000 0.532 118 L N 0.243 121.467 121.223 0.002 0.000 2.083 118 L HA -0.055 4.272 4.340 -0.021 0.000 0.209 118 L C 2.452 179.320 176.870 -0.003 0.000 1.083 118 L CA 1.211 56.050 54.840 -0.002 0.000 0.752 118 L CB -0.657 41.399 42.059 -0.004 0.000 0.899 118 L HN 0.635 nan 8.230 nan 0.000 0.433 119 E N 0.111 120.309 120.200 -0.002 0.000 2.152 119 E HA -0.157 4.181 4.350 -0.021 0.000 0.192 119 E C 1.794 178.394 176.600 0.000 0.000 0.983 119 E CA 0.788 57.183 56.400 -0.007 0.000 0.818 119 E CB -0.240 29.456 29.700 -0.007 0.000 0.758 119 E HN 0.408 nan 8.360 nan 0.000 0.467 120 D N 0.121 120.534 120.400 0.020 0.000 2.104 120 D HA -0.124 4.504 4.640 -0.021 0.000 0.194 120 D C 2.077 178.405 176.300 0.047 0.000 0.994 120 D CA 0.904 54.935 54.000 0.052 0.000 0.830 120 D CB -0.185 40.654 40.800 0.065 0.000 0.959 120 D HN 0.017 nan 8.370 nan 0.000 0.452 121 V N 1.207 121.138 119.914 0.028 0.000 2.287 121 V HA -0.259 3.849 4.120 -0.021 0.000 0.248 121 V C 2.495 178.591 176.094 0.004 0.000 1.053 121 V CA 1.694 64.008 62.300 0.023 0.000 1.027 121 V CB -0.398 31.432 31.823 0.012 0.000 0.646 121 V HN 0.147 nan 8.190 nan 0.000 0.447 122 R N -0.264 120.224 120.500 -0.020 0.000 2.083 122 R HA -0.239 4.088 4.340 -0.021 0.000 0.237 122 R C 2.456 178.711 176.300 -0.075 0.000 1.137 122 R CA 1.962 58.034 56.100 -0.047 0.000 0.951 122 R CB -0.477 29.791 30.300 -0.053 0.000 0.851 122 R HN 0.589 nan 8.270 nan 0.000 0.434 123 Q N 0.548 120.294 119.800 -0.089 0.000 2.084 123 Q HA -0.170 4.157 4.340 -0.021 0.000 0.202 123 Q C 1.996 177.832 176.000 -0.273 0.000 0.978 123 Q CA 1.248 56.922 55.803 -0.215 0.000 0.844 123 Q CB 0.157 28.805 28.738 -0.149 0.000 0.898 123 Q HN 0.250 nan 8.270 nan 0.000 0.426 124 I N 0.774 121.325 120.570 -0.032 0.000 2.252 124 I HA -0.246 3.912 4.170 -0.021 0.000 0.245 124 I C 2.306 178.476 176.117 0.089 0.000 1.102 124 I CA 1.133 62.504 61.300 0.118 0.000 1.385 124 I CB -0.944 37.136 38.000 0.132 0.000 1.064 124 I HN 0.318 nan 8.210 nan 0.000 0.414 125 I N 0.807 121.402 120.570 0.042 0.000 2.226 125 I HA -0.290 3.867 4.170 -0.021 0.000 0.245 125 I C 1.674 177.819 176.117 0.047 0.000 1.100 125 I CA 1.374 62.714 61.300 0.066 0.000 1.374 125 I CB -0.343 37.706 38.000 0.081 0.000 1.057 125 I HN 0.166 nan 8.210 nan 0.000 0.413 126 D N 0.151 120.534 120.400 -0.027 0.000 2.363 126 D HA -0.066 4.562 4.640 -0.021 0.000 0.220 126 D C 1.726 178.015 176.300 -0.018 0.000 0.994 126 D CA 0.664 54.638 54.000 -0.043 0.000 0.890 126 D CB -0.079 40.659 40.800 -0.103 0.000 0.906 126 D HN 0.201 nan 8.370 nan 0.000 0.530 127 F N 0.950 120.920 119.950 0.032 0.000 2.583 127 F HA 0.051 4.566 4.527 -0.020 0.000 0.297 127 F C 2.388 178.216 175.800 0.047 0.000 1.131 127 F CA 0.312 58.330 58.000 0.029 0.000 1.467 127 F CB -0.589 38.402 39.000 -0.016 0.000 1.097 127 F HN -0.018 nan 8.300 nan 0.000 0.586 128 G N -0.135 108.784 108.800 0.199 0.000 2.956 128 G HA2 -0.191 3.756 3.960 -0.021 0.000 0.207 128 G HA3 -0.191 3.756 3.960 -0.021 0.000 0.207 128 G C 1.215 176.199 174.900 0.141 0.000 1.162 128 G CA 0.337 45.523 45.100 0.143 0.000 0.796 128 G HN 0.394 nan 8.290 nan 0.000 0.527 129 N N -0.419 118.379 118.700 0.162 0.000 2.314 129 N HA 0.010 4.738 4.740 -0.021 0.000 0.200 129 N C 0.072 175.693 175.510 0.185 0.000 1.135 129 N CA -0.926 52.206 53.050 0.138 0.000 0.835 129 N CB -0.292 38.256 38.487 0.101 0.000 0.989 129 N HN 0.223 nan 8.380 nan 0.000 0.478 130 Y N 1.716 122.059 120.300 0.071 0.000 2.480 130 Y HA 0.075 4.613 4.550 -0.021 0.000 0.338 130 Y C 1.052 176.939 175.900 -0.022 0.000 1.220 130 Y CA -0.049 58.062 58.100 0.018 0.000 1.430 130 Y CB 0.866 39.330 38.460 0.007 0.000 1.311 130 Y HN 0.076 nan 8.280 nan 0.000 0.575 131 E N 3.558 123.374 120.200 -0.639 0.000 2.476 131 E HA 0.222 4.559 4.350 -0.021 0.000 0.196 131 E C 1.054 177.199 176.600 -0.758 0.000 1.029 131 E CA 0.544 56.641 56.400 -0.505 0.000 0.896 131 E CB -0.151 29.366 29.700 -0.305 0.000 1.012 131 E HN 0.970 nan 8.360 nan 0.000 0.475 132 G N 0.838 108.747 108.800 -1.485 0.000 2.598 132 G HA2 -0.051 3.896 3.960 -0.021 0.000 0.244 132 G HA3 -0.051 3.896 3.960 -0.021 0.000 0.244 132 G C 0.386 174.828 174.900 -0.764 0.000 1.302 132 G CA -0.165 44.116 45.100 -1.365 0.000 0.903 132 G HN 0.761 nan 8.290 nan 0.000 0.575 133 G N -2.369 106.244 108.800 -0.313 0.000 2.316 133 G HA2 0.462 4.409 3.960 -0.021 0.000 0.349 133 G HA3 0.462 4.409 3.960 -0.021 0.000 0.349 133 G C 0.342 175.310 174.900 0.113 0.000 1.274 133 G CA 0.722 45.778 45.100 -0.073 0.000 1.018 133 G HN 1.828 nan 8.290 nan 0.000 0.486 134 R N 0.185 120.729 120.500 0.073 0.000 2.161 134 R HA 0.251 4.579 4.340 -0.021 0.000 0.213 134 R C 0.823 177.184 176.300 0.101 0.000 1.055 134 R CA 1.605 57.754 56.100 0.082 0.000 0.996 134 R CB -0.136 30.185 30.300 0.035 0.000 0.901 134 R HN 0.479 nan 8.270 nan 0.000 0.456 135 K N -0.324 120.144 120.400 0.113 0.000 2.259 135 K HA 0.551 4.859 4.320 -0.021 0.000 0.249 135 K C -0.367 176.322 176.600 0.148 0.000 0.942 135 K CA -0.342 56.006 56.287 0.102 0.000 0.816 135 K CB 1.908 34.449 32.500 0.067 0.000 1.155 135 K HN 0.269 nan 8.250 nan 0.000 0.428 136 G N 1.465 110.324 108.800 0.097 0.000 2.725 136 G HA2 -0.268 3.680 3.960 -0.021 0.000 0.220 136 G HA3 -0.268 3.680 3.960 -0.021 0.000 0.220 136 G C -1.031 173.928 174.900 0.098 0.000 1.357 136 G CA -0.570 44.580 45.100 0.082 0.000 0.866 136 G HN 0.673 nan 8.290 nan 0.000 0.548 137 R N -0.210 120.316 120.500 0.043 0.000 2.346 137 R HA 0.733 5.061 4.340 -0.021 0.000 0.311 137 R C -0.388 175.951 176.300 0.064 0.000 0.983 137 R CA -0.547 55.504 56.100 -0.082 0.000 0.880 137 R CB 0.552 30.746 30.300 -0.176 0.000 1.100 137 R HN 1.302 nan 8.270 nan 0.000 0.453 138 F N 0.973 120.845 119.950 -0.130 0.000 2.654 138 F HA 0.579 5.094 4.527 -0.019 0.000 0.308 138 F C -1.910 173.831 175.800 -0.099 0.000 1.108 138 F CA -1.559 56.412 58.000 -0.047 0.000 0.957 138 F CB 0.668 39.782 39.000 0.190 0.000 1.309 138 F HN 0.352 nan 8.300 nan 0.000 0.446 139 W N 1.054 122.434 121.300 0.133 0.000 2.359 139 W HA 0.624 5.269 4.660 -0.025 0.000 0.344 139 W C -0.644 176.011 176.519 0.228 0.000 1.170 139 W CA -0.567 56.811 57.345 0.055 0.000 1.296 139 W CB 1.587 31.074 29.460 0.046 0.000 1.197 139 W HN 0.822 nan 8.180 nan 0.000 0.618 140 C N 4.750 124.291 119.300 0.401 0.000 2.432 140 C HA 0.727 5.174 4.460 -0.021 0.000 0.334 140 C C -1.516 173.672 174.990 0.329 0.000 1.155 140 C CA -0.739 58.517 59.018 0.397 0.000 1.335 140 C CB -0.639 27.285 27.740 0.307 0.000 1.964 140 C HN 0.544 nan 8.230 nan 0.000 0.444 141 L N 5.968 127.363 121.223 0.285 0.000 2.406 141 L HA 0.669 4.996 4.340 -0.021 0.000 0.272 141 L C -1.067 175.816 176.870 0.022 0.000 0.980 141 L CA 0.389 55.323 54.840 0.157 0.000 0.831 141 L CB 1.587 43.704 42.059 0.097 0.000 1.253 141 L HN 0.709 nan 8.230 nan 0.000 0.406 142 D N 6.870 127.317 120.400 0.079 0.000 2.460 142 D HA 0.419 5.046 4.640 -0.021 0.000 0.232 142 D C -2.017 174.288 176.300 0.009 0.000 1.079 142 D CA -1.972 52.021 54.000 -0.012 0.000 0.864 142 D CB 2.223 43.158 40.800 0.225 0.000 1.048 142 D HN 0.370 nan 8.370 nan 0.000 0.523 143 P HA -0.015 nan 4.420 nan 0.000 0.216 143 P C 0.414 177.703 177.300 -0.018 0.000 1.153 143 P CA 0.705 63.782 63.100 -0.037 0.000 0.848 143 P CB 0.887 32.534 31.700 -0.089 0.000 0.787 144 I N 0.131 120.665 120.570 -0.060 0.000 2.439 144 I HA 0.267 4.424 4.170 -0.021 0.000 0.283 144 I C -0.519 175.632 176.117 0.057 0.000 1.023 144 I CA -0.890 60.400 61.300 -0.016 0.000 1.100 144 I CB 1.804 39.641 38.000 -0.272 0.000 1.238 144 I HN -0.225 nan 8.210 nan 0.000 0.445 145 D N 4.964 125.460 120.400 0.161 0.000 2.225 145 D HA 0.495 5.122 4.640 -0.021 0.000 0.248 145 D C 0.815 177.253 176.300 0.231 0.000 1.096 145 D CA 0.586 54.700 54.000 0.191 0.000 0.863 145 D CB 1.288 42.208 40.800 0.201 0.000 1.156 145 D HN 0.802 nan 8.370 nan 0.000 0.450 146 G N 2.720 111.651 108.800 0.217 0.000 2.248 146 G HA2 -0.274 3.674 3.960 -0.021 0.000 0.252 146 G HA3 -0.274 3.674 3.960 -0.021 0.000 0.252 146 G C 1.072 176.122 174.900 0.250 0.000 1.085 146 G CA 0.362 45.615 45.100 0.255 0.000 0.845 146 G HN 0.563 nan 8.290 nan 0.000 0.494 147 T N -0.075 114.585 114.554 0.177 0.000 2.778 147 T HA -0.111 4.227 4.350 -0.021 0.000 0.269 147 T C 2.438 177.264 174.700 0.209 0.000 1.050 147 T CA 1.737 63.925 62.100 0.147 0.000 1.137 147 T CB -0.128 68.786 68.868 0.077 0.000 0.860 147 T HN 0.618 nan 8.240 nan 0.000 0.468 148 K N 0.393 120.910 120.400 0.195 0.000 2.097 148 K HA -0.007 4.300 4.320 -0.021 0.000 0.205 148 K C 2.656 179.346 176.600 0.151 0.000 1.050 148 K CA 1.074 57.454 56.287 0.156 0.000 0.938 148 K CB -0.416 32.165 32.500 0.136 0.000 0.718 148 K HN 0.384 nan 8.250 nan 0.000 0.442 149 G N 1.246 110.165 108.800 0.199 0.000 2.421 149 G HA2 -0.283 3.664 3.960 -0.021 0.000 0.216 149 G HA3 -0.283 3.664 3.960 -0.021 0.000 0.216 149 G C 1.319 176.360 174.900 0.235 0.000 1.171 149 G CA 0.498 45.728 45.100 0.216 0.000 0.775 149 G HN 0.224 nan 8.290 nan 0.000 0.543 150 F N 1.399 121.397 119.950 0.081 0.000 2.063 150 F HA -0.110 4.403 4.527 -0.022 0.000 0.298 150 F C 2.405 178.163 175.800 -0.069 0.000 1.109 150 F CA 1.510 59.431 58.000 -0.131 0.000 1.212 150 F CB -0.361 38.426 39.000 -0.355 0.000 0.973 150 F HN 0.055 nan 8.300 nan 0.000 0.480 151 L N -0.462 120.758 121.223 -0.005 0.000 2.376 151 L HA -0.095 4.232 4.340 -0.021 0.000 0.219 151 L C 2.353 179.182 176.870 -0.068 0.000 1.133 151 L CA 0.824 55.612 54.840 -0.087 0.000 0.816 151 L CB -0.472 41.608 42.059 0.035 0.000 0.933 151 L HN 0.047 nan 8.230 nan 0.000 0.449 152 R N -0.152 120.341 120.500 -0.010 0.000 2.310 152 R HA 0.068 4.396 4.340 -0.021 0.000 0.202 152 R C 1.190 177.487 176.300 -0.005 0.000 0.933 152 R CA 0.579 56.683 56.100 0.005 0.000 1.054 152 R CB 0.216 30.540 30.300 0.040 0.000 0.985 152 R HN 0.398 nan 8.270 nan 0.000 0.489 153 G N 1.092 109.868 108.800 -0.040 0.000 2.143 153 G HA2 -0.292 3.655 3.960 -0.021 0.000 0.248 153 G HA3 -0.292 3.655 3.960 -0.021 0.000 0.248 153 G C -0.036 174.910 174.900 0.078 0.000 0.991 153 G CA 0.684 45.772 45.100 -0.021 0.000 0.689 153 G HN 0.427 nan 8.290 nan 0.000 0.522 154 E N -0.933 119.347 120.200 0.134 0.000 3.055 154 E HA 0.473 4.810 4.350 -0.021 0.000 0.224 154 E C 0.208 176.987 176.600 0.297 0.000 0.662 154 E CA -0.938 55.570 56.400 0.181 0.000 1.557 154 E CB 0.220 30.006 29.700 0.143 0.000 1.888 154 E HN 0.164 nan 8.360 nan 0.000 0.399 155 Q N 0.448 120.410 119.800 0.271 0.000 2.354 155 Q HA 0.381 4.708 4.340 -0.021 0.000 0.244 155 Q C -0.634 175.615 176.000 0.415 0.000 0.969 155 Q CA 0.145 56.114 55.803 0.277 0.000 0.885 155 Q CB 0.699 29.549 28.738 0.186 0.000 1.241 155 Q HN 0.406 nan 8.270 nan 0.000 0.461 156 F N -2.275 117.793 119.950 0.197 0.000 2.773 156 F HA 0.814 5.329 4.527 -0.019 0.000 0.314 156 F C -1.929 173.972 175.800 0.168 0.000 1.160 156 F CA -1.350 56.764 58.000 0.189 0.000 0.920 156 F CB 0.888 40.031 39.000 0.239 0.000 1.323 156 F HN 0.526 nan 8.300 nan 0.000 0.457 157 A N 0.829 123.775 122.820 0.210 0.000 2.549 157 A HA 0.755 5.063 4.320 -0.021 0.000 0.297 157 A C -2.159 175.546 177.584 0.202 0.000 1.061 157 A CA -0.864 51.229 52.037 0.094 0.000 0.690 157 A CB 1.741 20.801 19.000 0.100 0.000 1.287 157 A HN 1.064 nan 8.150 nan 0.000 0.402 158 V N 0.866 120.880 119.914 0.166 0.000 2.347 158 V HA 0.418 4.525 4.120 -0.021 0.000 0.280 158 V C -0.578 175.611 176.094 0.159 0.000 1.021 158 V CA -0.375 62.028 62.300 0.171 0.000 0.847 158 V CB 0.644 32.572 31.823 0.175 0.000 0.990 158 V HN 0.936 nan 8.190 nan 0.000 0.444 159 C N 6.604 125.995 119.300 0.151 0.000 2.340 159 C HA 0.788 5.236 4.460 -0.021 0.000 0.323 159 C C -0.388 174.700 174.990 0.162 0.000 1.260 159 C CA -0.738 58.377 59.018 0.161 0.000 1.464 159 C CB 0.803 28.649 27.740 0.177 0.000 2.156 159 C HN 0.744 nan 8.230 nan 0.000 0.476 160 L N 3.439 124.762 121.223 0.166 0.000 2.431 160 L HA 0.945 5.272 4.340 -0.021 0.000 0.266 160 L C -0.402 176.579 176.870 0.186 0.000 0.978 160 L CA -0.055 54.904 54.840 0.199 0.000 0.822 160 L CB 1.625 43.807 42.059 0.206 0.000 1.310 160 L HN 0.883 nan 8.230 nan 0.000 0.409 161 A N 3.816 126.749 122.820 0.188 0.000 2.566 161 A HA 0.841 5.149 4.320 -0.021 0.000 0.292 161 A C -2.167 175.376 177.584 -0.069 0.000 1.112 161 A CA -0.554 51.503 52.037 0.033 0.000 0.707 161 A CB 1.667 20.616 19.000 -0.084 0.000 1.302 161 A HN 0.751 nan 8.150 nan 0.000 0.409 162 L N 1.170 122.181 121.223 -0.354 0.000 2.325 162 L HA 0.738 5.065 4.340 -0.021 0.000 0.281 162 L C -1.178 175.338 176.870 -0.591 0.000 1.004 162 L CA -0.200 54.219 54.840 -0.702 0.000 0.823 162 L CB 1.003 42.473 42.059 -0.982 0.000 1.236 162 L HN 0.598 nan 8.230 nan 0.000 0.415 163 I N 5.028 125.160 120.570 -0.730 0.000 2.460 163 I HA 0.613 4.770 4.170 -0.021 0.000 0.298 163 I C -0.919 174.851 176.117 -0.578 0.000 0.989 163 I CA -0.851 60.038 61.300 -0.684 0.000 1.173 163 I CB 2.052 39.498 38.000 -0.922 0.000 1.338 163 I HN 0.254 nan 8.210 nan 0.000 0.456 164 V N 4.176 123.884 119.914 -0.343 0.000 2.612 164 V HA 0.257 4.364 4.120 -0.021 0.000 0.301 164 V C -0.713 175.315 176.094 -0.108 0.000 1.059 164 V CA -0.660 61.513 62.300 -0.212 0.000 0.886 164 V CB 1.653 33.352 31.823 -0.207 0.000 1.007 164 V HN 0.849 nan 8.190 nan 0.000 0.426 165 D N 3.925 124.309 120.400 -0.027 0.000 2.751 165 D HA -0.194 4.433 4.640 -0.021 0.000 0.233 165 D C 1.334 177.646 176.300 0.020 0.000 1.149 165 D CA 1.946 55.952 54.000 0.010 0.000 0.682 165 D CB -1.056 39.735 40.800 -0.015 0.000 1.068 165 D HN 1.564 nan 8.370 nan 0.000 0.429 166 G N -2.324 106.507 108.800 0.053 0.000 2.184 166 G HA2 -0.288 3.659 3.960 -0.021 0.000 0.264 166 G HA3 -0.288 3.659 3.960 -0.021 0.000 0.264 166 G C 0.308 175.243 174.900 0.059 0.000 0.975 166 G CA 0.359 45.514 45.100 0.091 0.000 0.642 166 G HN 0.635 nan 8.290 nan 0.000 0.536 167 V N 0.902 120.795 119.914 -0.036 0.000 2.495 167 V HA 0.569 4.677 4.120 -0.021 0.000 0.298 167 V C 0.704 176.681 176.094 -0.196 0.000 1.031 167 V CA -0.882 61.370 62.300 -0.079 0.000 0.871 167 V CB 2.039 33.806 31.823 -0.094 0.000 0.988 167 V HN 0.261 nan 8.190 nan 0.000 0.432 168 V N 5.260 125.010 119.914 -0.273 0.000 2.439 168 V HA 0.131 4.239 4.120 -0.021 0.000 0.271 168 V C 0.915 176.839 176.094 -0.283 0.000 1.040 168 V CA 0.008 62.086 62.300 -0.371 0.000 1.002 168 V CB 1.005 32.520 31.823 -0.513 0.000 1.000 168 V HN 0.922 nan 8.190 nan 0.000 0.477 169 Q N 3.540 123.169 119.800 -0.283 0.000 2.391 169 Q HA 0.361 4.688 4.340 -0.021 0.000 0.211 169 Q C 0.047 175.927 176.000 -0.201 0.000 0.908 169 Q CA 0.422 56.088 55.803 -0.228 0.000 0.920 169 Q CB 1.178 29.772 28.738 -0.240 0.000 1.056 169 Q HN 0.703 nan 8.270 nan 0.000 0.523 170 L N -0.611 120.475 121.223 -0.228 0.000 2.513 170 L HA 0.713 5.041 4.340 -0.021 0.000 0.261 170 L C -1.416 175.373 176.870 -0.136 0.000 0.945 170 L CA -0.570 54.167 54.840 -0.170 0.000 0.848 170 L CB 2.196 44.133 42.059 -0.203 0.000 1.334 170 L HN 0.044 nan 8.230 nan 0.000 0.407 171 G N 1.904 110.664 108.800 -0.067 0.000 2.659 171 G HA2 0.623 4.571 3.960 -0.021 0.000 0.296 171 G HA3 0.623 4.571 3.960 -0.021 0.000 0.296 171 G C -2.150 172.780 174.900 0.049 0.000 1.369 171 G CA -0.524 44.566 45.100 -0.017 0.000 0.937 171 G HN 0.746 nan 8.290 nan 0.000 0.485 172 C N 2.166 121.525 119.300 0.100 0.000 2.716 172 C HA 0.710 5.158 4.460 -0.021 0.000 0.366 172 C C -1.057 174.041 174.990 0.180 0.000 1.073 172 C CA -0.658 58.449 59.018 0.149 0.000 1.260 172 C CB -0.488 27.339 27.740 0.145 0.000 1.755 172 C HN 0.619 nan 8.230 nan 0.000 0.475 173 I N 5.334 126.046 120.570 0.236 0.000 2.447 173 I HA 0.520 4.677 4.170 -0.021 0.000 0.287 173 I C 0.664 176.967 176.117 0.310 0.000 1.023 173 I CA -0.209 61.235 61.300 0.240 0.000 1.083 173 I CB 1.885 40.008 38.000 0.204 0.000 1.245 173 I HN 0.822 nan 8.210 nan 0.000 0.434 174 G N 4.721 113.663 108.800 0.236 0.000 2.335 174 G HA2 0.464 4.412 3.960 -0.021 0.000 0.316 174 G HA3 0.464 4.412 3.960 -0.021 0.000 0.316 174 G C -0.682 174.310 174.900 0.152 0.000 1.129 174 G CA -0.235 44.998 45.100 0.221 0.000 0.899 174 G HN 0.708 nan 8.290 nan 0.000 0.448 175 C N 4.668 124.080 119.300 0.186 0.000 2.288 175 C HA 0.301 4.748 4.460 -0.021 0.000 0.328 175 C C -1.252 173.743 174.990 0.009 0.000 1.071 175 C CA -1.227 57.830 59.018 0.064 0.000 1.594 175 C CB 0.977 28.840 27.740 0.206 0.000 1.700 175 C HN 0.607 nan 8.230 nan 0.000 0.436 176 P HA -0.046 nan 4.420 nan 0.000 0.226 176 P C 1.038 178.367 177.300 0.049 0.000 1.153 176 P CA 1.311 64.409 63.100 -0.003 0.000 0.777 176 P CB 0.143 31.890 31.700 0.078 0.000 0.794 177 N N -1.224 117.467 118.700 -0.014 0.000 2.187 177 N HA 0.096 4.823 4.740 -0.021 0.000 0.212 177 N C -0.234 175.385 175.510 0.181 0.000 1.152 177 N CA -0.240 52.882 53.050 0.120 0.000 0.872 177 N CB 0.021 38.598 38.487 0.149 0.000 1.025 177 N HN 0.089 nan 8.380 nan 0.000 0.514 178 L N 1.697 123.055 121.223 0.224 0.000 2.315 178 L HA 0.286 4.613 4.340 -0.021 0.000 0.283 178 L C -0.710 176.407 176.870 0.412 0.000 1.089 178 L CA -0.098 54.934 54.840 0.320 0.000 0.833 178 L CB 0.780 43.042 42.059 0.338 0.000 1.170 178 L HN -0.235 nan 8.230 nan 0.000 0.442 179 V N 7.354 127.470 119.914 0.337 0.000 2.350 179 V HA 0.193 4.301 4.120 -0.021 0.000 0.285 179 V C 1.125 177.344 176.094 0.208 0.000 1.014 179 V CA -0.472 61.982 62.300 0.256 0.000 0.831 179 V CB 1.335 33.259 31.823 0.169 0.000 1.000 179 V HN 0.798 nan 8.190 nan 0.000 0.433 180 L N 2.970 124.296 121.223 0.171 0.000 2.201 180 L HA -0.108 4.220 4.340 -0.021 0.000 0.212 180 L C 2.545 179.466 176.870 0.085 0.000 1.105 180 L CA 1.551 56.482 54.840 0.151 0.000 0.775 180 L CB -0.295 41.778 42.059 0.023 0.000 0.913 180 L HN 0.874 nan 8.230 nan 0.000 0.440 181 S N -1.524 114.183 115.700 0.012 0.000 2.447 181 S HA -0.131 4.327 4.470 -0.021 0.000 0.233 181 S C 1.974 176.533 174.600 -0.069 0.000 1.006 181 S CA 1.178 59.369 58.200 -0.015 0.000 0.957 181 S CB -0.310 62.882 63.200 -0.012 0.000 0.773 181 S HN 0.326 nan 8.310 nan 0.000 0.507 182 S N 0.513 116.117 115.700 -0.160 0.000 2.474 182 S HA 0.075 4.532 4.470 -0.021 0.000 0.235 182 S C 0.125 174.392 174.600 -0.555 0.000 0.997 182 S CA 0.606 58.577 58.200 -0.382 0.000 0.949 182 S CB -0.364 62.507 63.200 -0.549 0.000 0.766 182 S HN 0.749 nan 8.310 nan 0.000 0.517 183 Y N 0.462 120.760 120.300 -0.004 0.000 2.734 183 Y HA 0.444 4.981 4.550 -0.022 0.000 0.278 183 Y C 1.531 177.418 175.900 -0.022 0.000 1.108 183 Y CA -0.481 57.608 58.100 -0.017 0.000 1.211 183 Y CB -0.034 38.407 38.460 -0.032 0.000 1.182 183 Y HN 0.202 nan 8.280 nan 0.000 0.547 184 G N 0.046 108.869 108.800 0.039 0.000 2.284 184 G HA2 -0.288 3.660 3.960 -0.021 0.000 0.261 184 G HA3 -0.288 3.660 3.960 -0.021 0.000 0.261 184 G C 0.598 175.514 174.900 0.027 0.000 0.997 184 G CA 0.164 45.279 45.100 0.025 0.000 0.621 184 G HN 0.699 nan 8.290 nan 0.000 0.534 185 A N -0.368 122.478 122.820 0.043 0.000 2.242 185 A HA 0.782 5.090 4.320 -0.021 0.000 0.304 185 A C 0.408 178.005 177.584 0.023 0.000 1.100 185 A CA 0.044 52.099 52.037 0.030 0.000 0.860 185 A CB 0.505 19.522 19.000 0.027 0.000 1.168 185 A HN 0.450 nan 8.150 nan 0.000 0.503 186 Q N 0.521 120.335 119.800 0.023 0.000 2.314 186 Q HA 0.168 4.495 4.340 -0.021 0.000 0.258 186 Q C -0.960 175.054 176.000 0.023 0.000 0.954 186 Q CA -0.054 55.762 55.803 0.023 0.000 0.890 186 Q CB 0.638 29.397 28.738 0.036 0.000 1.210 186 Q HN 0.637 nan 8.270 nan 0.000 0.410 187 D N 2.638 123.027 120.400 -0.020 0.000 2.225 187 D HA 0.266 4.893 4.640 -0.021 0.000 0.249 187 D C -0.318 176.009 176.300 0.045 0.000 1.052 187 D CA -0.199 53.761 54.000 -0.065 0.000 0.909 187 D CB 1.153 41.615 40.800 -0.563 0.000 1.186 187 D HN 0.366 nan 8.370 nan 0.000 0.431 188 L N 1.518 122.833 121.223 0.154 0.000 2.375 188 L HA 0.246 4.573 4.340 -0.021 0.000 0.271 188 L C 0.939 177.883 176.870 0.123 0.000 1.107 188 L CA -0.910 53.994 54.840 0.107 0.000 0.806 188 L CB 0.610 42.702 42.059 0.054 0.000 1.146 188 L HN 0.204 nan 8.230 nan 0.000 0.447 189 K N 0.940 121.370 120.400 0.050 0.000 2.484 189 K HA 0.243 4.550 4.320 -0.021 0.000 0.280 189 K C 0.800 177.370 176.600 -0.050 0.000 1.013 189 K CA 0.388 56.689 56.287 0.024 0.000 1.029 189 K CB 0.156 32.649 32.500 -0.012 0.000 0.902 189 K HN 0.869 nan 8.250 nan 0.000 0.481 190 G N 2.434 111.183 108.800 -0.085 0.000 2.176 190 G HA2 -0.349 3.598 3.960 -0.021 0.000 0.232 190 G HA3 -0.349 3.598 3.960 -0.021 0.000 0.232 190 G C 0.687 175.405 174.900 -0.305 0.000 0.986 190 G CA 0.610 45.604 45.100 -0.177 0.000 0.643 190 G HN 1.069 nan 8.290 nan 0.000 0.522 191 H N 0.430 119.306 119.070 -0.324 0.000 2.491 191 H HA 0.261 4.802 4.556 -0.024 0.000 0.290 191 H C 1.987 177.131 175.328 -0.307 0.000 1.050 191 H CA 1.799 57.525 56.048 -0.536 0.000 1.309 191 H CB -0.121 29.289 29.762 -0.586 0.000 1.392 191 H HN 0.456 nan 8.280 nan 0.000 0.554 192 E N 1.004 120.603 120.200 -1.001 0.000 2.150 192 E HA -0.161 4.177 4.350 -0.021 0.000 0.193 192 E C 2.392 178.869 176.600 -0.204 0.000 0.985 192 E CA 1.386 57.399 56.400 -0.644 0.000 0.814 192 E CB -0.177 29.220 29.700 -0.506 0.000 0.752 192 E HN 0.704 nan 8.360 nan 0.000 0.466 193 S N 0.784 116.410 115.700 -0.123 0.000 2.345 193 S HA -0.128 4.330 4.470 -0.021 0.000 0.220 193 S C 1.068 175.832 174.600 0.274 0.000 1.031 193 S CA 1.093 59.356 58.200 0.105 0.000 0.996 193 S CB -0.432 62.906 63.200 0.230 0.000 0.882 193 S HN 0.438 nan 8.310 nan 0.000 0.445 194 F N -0.166 119.708 119.950 -0.128 0.000 2.538 194 F HA 0.756 5.271 4.527 -0.020 0.000 0.390 194 F C 0.627 176.376 175.800 -0.085 0.000 1.448 194 F CA -1.248 56.708 58.000 -0.074 0.000 1.115 194 F CB 0.043 39.013 39.000 -0.050 0.000 1.268 194 F HN 0.553 nan 8.300 nan 0.000 0.515 195 G N 0.794 109.485 108.800 -0.183 0.000 2.498 195 G HA2 -0.190 3.758 3.960 -0.021 0.000 0.245 195 G HA3 -0.190 3.758 3.960 -0.021 0.000 0.245 195 G C -1.268 173.373 174.900 -0.431 0.000 1.204 195 G CA -0.111 44.898 45.100 -0.153 0.000 0.933 195 G HN 0.467 nan 8.290 nan 0.000 0.574 196 Y N -0.739 119.547 120.300 -0.024 0.000 2.576 196 Y HA 0.765 5.301 4.550 -0.023 0.000 0.346 196 Y C 0.548 176.415 175.900 -0.055 0.000 1.018 196 Y CA -0.827 57.211 58.100 -0.104 0.000 1.050 196 Y CB 1.933 40.378 38.460 -0.025 0.000 1.280 196 Y HN 0.585 nan 8.280 nan 0.000 0.474 197 I N 2.348 122.927 120.570 0.015 0.000 2.474 197 I HA 0.397 4.554 4.170 -0.021 0.000 0.294 197 I C -1.317 174.871 176.117 0.118 0.000 1.005 197 I CA -0.546 60.855 61.300 0.168 0.000 1.113 197 I CB 1.284 39.425 38.000 0.234 0.000 1.289 197 I HN 0.345 nan 8.210 nan 0.000 0.436 198 F N 4.989 125.149 119.950 0.351 0.000 2.492 198 F HA 0.754 5.277 4.527 -0.007 0.000 0.327 198 F C 0.197 176.143 175.800 0.244 0.000 1.079 198 F CA -0.634 57.565 58.000 0.331 0.000 0.967 198 F CB 1.705 40.812 39.000 0.179 0.000 1.169 198 F HN 0.387 nan 8.300 nan 0.000 0.472 199 R N 1.275 121.988 120.500 0.355 0.000 2.690 199 R HA 0.942 5.269 4.340 -0.021 0.000 0.269 199 R C -2.316 174.062 176.300 0.130 0.000 1.037 199 R CA -1.204 54.988 56.100 0.153 0.000 0.877 199 R CB 1.738 32.014 30.300 -0.040 0.000 1.255 199 R HN 0.893 nan 8.270 nan 0.000 0.467 200 A N 1.322 124.177 122.820 0.058 0.000 2.589 200 A HA 0.614 4.921 4.320 -0.021 0.000 0.296 200 A C -1.624 175.959 177.584 -0.002 0.000 1.062 200 A CA -0.686 51.387 52.037 0.060 0.000 0.686 200 A CB 2.271 21.297 19.000 0.043 0.000 1.282 200 A HN 0.385 nan 8.150 nan 0.000 0.404 201 V N 1.822 121.740 119.914 0.007 0.000 2.604 201 V HA 0.513 4.621 4.120 -0.021 0.000 0.305 201 V C 0.561 176.649 176.094 -0.010 0.000 1.043 201 V CA -0.748 61.532 62.300 -0.033 0.000 0.888 201 V CB 1.692 33.484 31.823 -0.050 0.000 0.995 201 V HN 1.014 nan 8.190 nan 0.000 0.429 202 R N 2.759 123.237 120.500 -0.037 0.000 2.538 202 R HA 0.341 4.669 4.340 -0.021 0.000 0.282 202 R C 1.279 177.587 176.300 0.013 0.000 1.009 202 R CA 1.469 57.563 56.100 -0.010 0.000 1.063 202 R CB 0.015 30.273 30.300 -0.069 0.000 0.945 202 R HN 1.220 nan 8.270 nan 0.000 0.414 203 G N 3.321 112.155 108.800 0.057 0.000 2.179 203 G HA2 -0.273 3.675 3.960 -0.021 0.000 0.260 203 G HA3 -0.273 3.675 3.960 -0.021 0.000 0.260 203 G C 0.377 175.304 174.900 0.046 0.000 0.977 203 G CA 0.460 45.588 45.100 0.047 0.000 0.641 203 G HN 0.570 nan 8.290 nan 0.000 0.533 204 L N 0.105 121.363 121.223 0.059 0.000 3.016 204 L HA 0.560 4.887 4.340 -0.021 0.000 0.267 204 L C 1.252 178.235 176.870 0.189 0.000 1.182 204 L CA 0.216 55.114 54.840 0.096 0.000 0.997 204 L CB 0.406 42.504 42.059 0.065 0.000 1.354 204 L HN 1.155 nan 8.230 nan 0.000 0.569 205 G N 0.870 109.740 108.800 0.117 0.000 2.619 205 G HA2 0.133 4.081 3.960 -0.021 0.000 0.686 205 G HA3 0.133 4.081 3.960 -0.021 0.000 0.686 205 G C -0.865 174.049 174.900 0.024 0.000 1.256 205 G CA -0.462 44.658 45.100 0.033 0.000 0.826 205 G HN 0.281 nan 8.290 nan 0.000 0.619 206 A N 0.049 122.717 122.820 -0.254 0.000 2.317 206 A HA 0.980 5.288 4.320 -0.021 0.000 0.327 206 A C -0.691 176.625 177.584 -0.447 0.000 1.178 206 A CA -0.385 51.560 52.037 -0.153 0.000 0.817 206 A CB 0.817 19.752 19.000 -0.107 0.000 1.189 206 A HN 1.418 nan 8.150 nan 0.000 0.489 207 F N 0.463 120.509 119.950 0.160 0.000 2.613 207 F HA 0.665 5.187 4.527 -0.009 0.000 0.314 207 F C -0.342 175.743 175.800 0.475 0.000 1.075 207 F CA -0.502 57.680 58.000 0.304 0.000 0.945 207 F CB 1.933 41.091 39.000 0.263 0.000 1.310 207 F HN 0.710 nan 8.300 nan 0.000 0.467 208 Y N -0.509 120.051 120.300 0.433 0.000 2.638 208 Y HA 0.858 5.405 4.550 -0.005 0.000 0.339 208 Y C -1.057 174.827 175.900 -0.026 0.000 1.084 208 Y CA -2.367 55.797 58.100 0.107 0.000 1.068 208 Y CB 1.604 39.714 38.460 -0.583 0.000 1.294 208 Y HN 0.597 nan 8.280 nan 0.000 0.480 209 S N 1.243 116.634 115.700 -0.516 0.000 2.543 209 S HA 0.599 5.057 4.470 -0.021 0.000 0.274 209 S C -3.315 170.968 174.600 -0.527 0.000 1.149 209 S CA -1.267 56.437 58.200 -0.826 0.000 0.866 209 S CB 1.493 63.732 63.200 -1.603 0.000 1.111 209 S HN 0.517 nan 8.310 nan 0.000 0.457 210 P HA 0.177 nan 4.420 nan 0.000 0.265 210 P C 0.287 177.226 177.300 -0.602 0.000 1.193 210 P CA 0.132 62.881 63.100 -0.584 0.000 0.765 210 P CB 0.456 31.855 31.700 -0.503 0.000 0.823 211 S N 1.670 116.946 115.700 -0.706 0.000 2.399 211 S HA -0.154 4.304 4.470 -0.021 0.000 0.231 211 S C 1.860 175.872 174.600 -0.981 0.000 1.022 211 S CA 1.803 59.513 58.200 -0.817 0.000 0.983 211 S CB -0.791 61.714 63.200 -1.158 0.000 0.803 211 S HN 0.687 nan 8.310 nan 0.000 0.480 212 S N 1.172 116.223 115.700 -1.082 0.000 2.442 212 S HA -0.131 4.326 4.470 -0.021 0.000 0.236 212 S C 1.419 175.861 174.600 -0.264 0.000 1.007 212 S CA 1.247 59.080 58.200 -0.612 0.000 0.965 212 S CB -0.193 62.815 63.200 -0.320 0.000 0.773 212 S HN 0.549 nan 8.310 nan 0.000 0.504 213 D N 1.664 121.860 120.400 -0.340 0.000 2.634 213 D HA 0.289 4.917 4.640 -0.021 0.000 0.262 213 D C 1.280 177.406 176.300 -0.290 0.000 1.354 213 D CA 1.492 55.327 54.000 -0.275 0.000 1.028 213 D CB -0.349 40.245 40.800 -0.343 0.000 1.061 213 D HN 0.613 nan 8.370 nan 0.000 0.387 214 A N -0.214 122.305 122.820 -0.502 0.000 2.816 214 A HA -0.205 4.102 4.320 -0.021 0.000 0.270 214 A C 1.158 178.622 177.584 -0.200 0.000 1.413 214 A CA 1.689 53.438 52.037 -0.479 0.000 0.866 214 A CB -1.839 17.127 19.000 -0.057 0.000 1.032 214 A HN 0.511 nan 8.150 nan 0.000 0.642 215 E N -1.131 118.867 120.200 -0.337 0.000 2.354 215 E HA 0.136 4.474 4.350 -0.021 0.000 0.203 215 E C 0.741 177.255 176.600 -0.144 0.000 0.841 215 E CA 0.782 57.140 56.400 -0.070 0.000 1.046 215 E CB 0.184 29.854 29.700 -0.050 0.000 1.040 215 E HN 0.621 nan 8.360 nan 0.000 0.504 216 S N 0.520 116.003 115.700 -0.360 0.000 2.452 216 S HA 0.320 4.777 4.470 -0.021 0.000 0.284 216 S C -1.287 173.014 174.600 -0.499 0.000 1.171 216 S CA -0.546 57.493 58.200 -0.268 0.000 1.064 216 S CB 0.090 63.170 63.200 -0.200 0.000 0.967 216 S HN 0.065 nan 8.310 nan 0.000 0.484 217 W N 2.772 124.035 121.300 -0.063 0.000 2.587 217 W HA 0.409 5.056 4.660 -0.022 0.000 0.324 217 W C -0.078 176.525 176.519 0.140 0.000 1.040 217 W CA -0.643 56.695 57.345 -0.013 0.000 1.222 217 W CB 1.881 31.272 29.460 -0.115 0.000 1.381 217 W HN 0.375 nan 8.180 nan 0.000 0.483 218 T N 3.394 118.182 114.554 0.391 0.000 2.771 218 T HA 0.229 4.567 4.350 -0.021 0.000 0.281 218 T C -0.198 174.810 174.700 0.513 0.000 0.982 218 T CA -0.832 61.487 62.100 0.366 0.000 0.978 218 T CB 0.830 69.781 68.868 0.138 0.000 0.930 218 T HN 0.202 nan 8.240 nan 0.000 0.447 219 K N 3.948 124.538 120.400 0.317 0.000 2.401 219 K HA 0.368 4.676 4.320 -0.021 0.000 0.278 219 K C 0.092 176.654 176.600 -0.063 0.000 1.018 219 K CA -0.293 55.869 56.287 -0.209 0.000 0.981 219 K CB 0.240 32.593 32.500 -0.244 0.000 0.933 219 K HN 0.647 nan 8.250 nan 0.000 0.477 220 I N -0.176 120.298 120.570 -0.159 0.000 2.957 220 I HA 0.568 4.726 4.170 -0.021 0.000 0.310 220 I C -0.852 175.230 176.117 -0.058 0.000 1.063 220 I CA -0.906 60.350 61.300 -0.073 0.000 1.033 220 I CB 2.050 39.997 38.000 -0.088 0.000 1.230 220 I HN 0.603 nan 8.210 nan 0.000 0.447 221 H N 2.180 121.161 119.070 -0.148 0.000 3.094 221 H HA 0.371 4.914 4.556 -0.022 0.000 0.346 221 H C -1.303 173.919 175.328 -0.176 0.000 1.238 221 H CA -0.401 55.556 56.048 -0.153 0.000 1.209 221 H CB 2.487 32.172 29.762 -0.128 0.000 1.911 221 H HN 0.737 nan 8.280 nan 0.000 0.540 222 V N 2.117 121.883 119.914 -0.247 0.000 3.096 222 V HA 0.335 4.443 4.120 -0.021 0.000 0.306 222 V C 0.785 176.773 176.094 -0.177 0.000 1.088 222 V CA -0.441 61.735 62.300 -0.206 0.000 1.129 222 V CB 0.375 32.029 31.823 -0.282 0.000 1.014 222 V HN 0.801 nan 8.190 nan 0.000 0.486 223 R N 1.529 121.888 120.500 -0.235 0.000 2.606 223 R HA 0.579 4.906 4.340 -0.021 0.000 0.249 223 R C -0.910 175.137 176.300 -0.421 0.000 1.127 223 R CA -0.722 55.228 56.100 -0.250 0.000 1.133 223 R CB 0.600 30.833 30.300 -0.111 0.000 1.243 223 R HN 0.883 nan 8.270 nan 0.000 0.558 224 H N -0.046 119.038 119.070 0.023 0.000 2.651 224 H HA 0.307 4.851 4.556 -0.020 0.000 0.252 224 H C -0.810 174.522 175.328 0.008 0.000 1.365 224 H CA -0.469 55.590 56.048 0.018 0.000 1.539 224 H CB 0.836 30.609 29.762 0.018 0.000 1.621 224 H HN 0.226 nan 8.280 nan 0.000 0.526 225 L N 1.452 122.730 121.223 0.091 0.000 2.439 225 L HA 0.213 4.540 4.340 -0.021 0.000 0.261 225 L C 1.595 178.500 176.870 0.059 0.000 1.153 225 L CA -0.129 54.745 54.840 0.056 0.000 0.808 225 L CB 1.199 43.275 42.059 0.028 0.000 1.126 225 L HN 0.523 nan 8.230 nan 0.000 0.460 226 K N 0.054 120.477 120.400 0.038 0.000 2.128 226 K HA -0.007 4.300 4.320 -0.021 0.000 0.202 226 K C -0.135 176.479 176.600 0.023 0.000 1.050 226 K CA 0.528 56.832 56.287 0.029 0.000 0.966 226 K CB 0.325 32.837 32.500 0.019 0.000 0.759 226 K HN 0.548 nan 8.250 nan 0.000 0.454 227 D N -0.470 119.941 120.400 0.018 0.000 2.278 227 D HA 0.031 4.658 4.640 -0.021 0.000 0.245 227 D C 0.713 177.019 176.300 0.010 0.000 1.052 227 D CA -0.201 53.807 54.000 0.012 0.000 0.834 227 D CB 1.889 42.694 40.800 0.008 0.000 1.194 227 D HN 0.115 nan 8.370 nan 0.000 0.481 228 T N 1.181 115.740 114.554 0.008 0.000 2.897 228 T HA -0.263 4.075 4.350 -0.021 0.000 0.271 228 T C 1.558 176.257 174.700 -0.001 0.000 1.084 228 T CA 1.417 63.519 62.100 0.003 0.000 1.123 228 T CB -0.235 68.633 68.868 -0.000 0.000 0.865 228 T HN 0.588 nan 8.240 nan 0.000 0.496 229 K N 1.126 121.526 120.400 0.001 0.000 2.211 229 K HA -0.102 4.206 4.320 -0.021 0.000 0.203 229 K C 1.097 177.696 176.600 -0.001 0.000 1.050 229 K CA 1.540 57.826 56.287 -0.001 0.000 0.945 229 K CB -0.138 32.363 32.500 0.000 0.000 0.732 229 K HN 0.237 nan 8.250 nan 0.000 0.451 230 D N 0.697 121.098 120.400 0.001 0.000 2.340 230 D HA 0.087 4.714 4.640 -0.021 0.000 0.220 230 D C 0.666 176.964 176.300 -0.003 0.000 1.039 230 D CA 0.428 54.428 54.000 0.000 0.000 0.866 230 D CB 0.092 40.894 40.800 0.003 0.000 0.913 230 D HN 0.307 nan 8.370 nan 0.000 0.523 231 M N 0.334 119.931 119.600 -0.005 0.000 2.227 231 M HA 0.305 4.773 4.480 -0.021 0.000 0.316 231 M C 0.227 176.515 176.300 -0.020 0.000 1.144 231 M CA 0.016 55.310 55.300 -0.011 0.000 1.121 231 M CB 1.526 34.121 32.600 -0.008 0.000 1.440 231 M HN -0.302 nan 8.290 nan 0.000 0.473 232 I N 0.823 121.375 120.570 -0.029 0.000 2.436 232 I HA 0.282 4.439 4.170 -0.021 0.000 0.289 232 I C 0.116 176.193 176.117 -0.066 0.000 1.010 232 I CA -0.754 60.520 61.300 -0.043 0.000 1.098 232 I CB 2.015 39.993 38.000 -0.037 0.000 1.266 232 I HN 0.694 nan 8.210 nan 0.000 0.434 233 T N 4.433 118.932 114.554 -0.092 0.000 2.899 233 T HA 0.690 5.027 4.350 -0.021 0.000 0.284 233 T C -0.423 174.163 174.700 -0.190 0.000 1.004 233 T CA -0.673 61.348 62.100 -0.132 0.000 1.043 233 T CB 1.345 70.121 68.868 -0.153 0.000 1.013 233 T HN 0.334 nan 8.240 nan 0.000 0.518 234 L N 1.573 122.667 121.223 -0.215 0.000 2.333 234 L HA 0.615 4.943 4.340 -0.021 0.000 0.280 234 L C 0.068 176.683 176.870 -0.424 0.000 1.004 234 L CA -0.591 54.075 54.840 -0.291 0.000 0.820 234 L CB 1.627 43.555 42.059 -0.219 0.000 1.247 234 L HN 0.789 nan 8.230 nan 0.000 0.416 235 E N 1.064 120.979 120.200 -0.476 0.000 2.383 235 E HA 0.505 4.842 4.350 -0.021 0.000 0.275 235 E C -0.379 176.061 176.600 -0.267 0.000 0.918 235 E CA -0.962 55.160 56.400 -0.464 0.000 0.764 235 E CB 2.106 31.470 29.700 -0.559 0.000 1.252 235 E HN 0.638 nan 8.360 nan 0.000 0.449 236 G N 0.039 108.764 108.800 -0.125 0.000 2.699 236 G HA2 0.158 4.106 3.960 -0.021 0.000 0.246 236 G HA3 0.158 4.106 3.960 -0.021 0.000 0.246 236 G C 0.702 175.757 174.900 0.258 0.000 1.219 236 G CA -0.388 44.756 45.100 0.073 0.000 0.866 236 G HN 0.275 nan 8.290 nan 0.000 0.572 237 V N -0.125 119.909 119.914 0.199 0.000 2.575 237 V HA 0.057 4.164 4.120 -0.021 0.000 0.242 237 V C 1.087 177.220 176.094 0.066 0.000 1.045 237 V CA 0.901 63.301 62.300 0.167 0.000 1.065 237 V CB -0.323 31.554 31.823 0.089 0.000 0.717 237 V HN 0.472 nan 8.190 nan 0.000 0.467 238 E N 1.191 121.345 120.200 -0.078 0.000 2.265 238 E HA 0.068 4.405 4.350 -0.021 0.000 0.272 238 E C 0.792 177.188 176.600 -0.340 0.000 1.067 238 E CA 0.063 56.270 56.400 -0.321 0.000 0.900 238 E CB 0.972 30.175 29.700 -0.829 0.000 1.017 238 E HN 0.431 nan 8.360 nan 0.000 0.431 239 K N 1.425 121.589 120.400 -0.394 0.000 2.283 239 K HA -0.077 4.231 4.320 -0.021 0.000 0.202 239 K C 1.629 178.055 176.600 -0.290 0.000 1.048 239 K CA 1.015 56.978 56.287 -0.540 0.000 0.948 239 K CB 0.167 32.408 32.500 -0.430 0.000 0.742 239 K HN 0.442 nan 8.250 nan 0.000 0.458 240 G N -0.453 108.227 108.800 -0.200 0.000 2.920 240 G HA2 -0.124 3.824 3.960 -0.021 0.000 0.208 240 G HA3 -0.124 3.824 3.960 -0.021 0.000 0.208 240 G C 0.726 175.672 174.900 0.077 0.000 1.159 240 G CA 0.122 45.184 45.100 -0.064 0.000 0.784 240 G HN 0.430 nan 8.290 nan 0.000 0.535 241 H N -0.669 118.352 119.070 -0.080 0.000 2.592 241 H HA 0.237 4.781 4.556 -0.021 0.000 0.265 241 H C 0.840 176.149 175.328 -0.031 0.000 0.955 241 H CA 0.287 56.294 56.048 -0.068 0.000 1.175 241 H CB 0.680 30.440 29.762 -0.004 0.000 1.433 241 H HN 0.440 nan 8.280 nan 0.000 0.537 242 S N -0.478 115.300 115.700 0.130 0.000 2.611 242 S HA 0.156 4.614 4.470 -0.021 0.000 0.268 242 S C -0.623 174.068 174.600 0.151 0.000 1.156 242 S CA -1.050 57.231 58.200 0.134 0.000 0.817 242 S CB 1.910 65.205 63.200 0.159 0.000 1.122 242 S HN 0.003 nan 8.310 nan 0.000 0.466 243 S N 0.522 116.299 115.700 0.128 0.000 3.483 243 S HA 0.263 4.720 4.470 -0.021 0.000 0.274 243 S C 0.594 175.302 174.600 0.180 0.000 1.289 243 S CA -0.339 57.926 58.200 0.109 0.000 0.938 243 S CB -0.889 62.347 63.200 0.060 0.000 1.453 243 S HN 0.675 nan 8.310 nan 0.000 0.494 244 H N 2.750 121.823 119.070 0.005 0.000 2.352 244 H HA -0.061 4.483 4.556 -0.021 0.000 0.299 244 H C 1.592 176.926 175.328 0.011 0.000 1.097 244 H CA 1.891 57.948 56.048 0.016 0.000 1.311 244 H CB -0.014 29.757 29.762 0.015 0.000 1.377 244 H HN 0.569 nan 8.280 nan 0.000 0.504 245 D N 0.457 120.937 120.400 0.133 0.000 2.144 245 D HA -0.107 4.520 4.640 -0.021 0.000 0.200 245 D C 1.925 178.252 176.300 0.044 0.000 0.978 245 D CA 0.895 54.937 54.000 0.070 0.000 0.833 245 D CB -0.151 40.675 40.800 0.044 0.000 0.961 245 D HN 0.548 nan 8.370 nan 0.000 0.470 246 E N 0.438 120.663 120.200 0.043 0.000 2.150 246 E HA -0.146 4.191 4.350 -0.021 0.000 0.193 246 E C 2.106 178.715 176.600 0.014 0.000 0.985 246 E CA 0.591 57.006 56.400 0.025 0.000 0.814 246 E CB -0.003 29.712 29.700 0.025 0.000 0.752 246 E HN 0.377 nan 8.360 nan 0.000 0.466 247 Q N -0.162 119.647 119.800 0.015 0.000 2.167 247 Q HA -0.090 4.237 4.340 -0.021 0.000 0.202 247 Q C 2.074 178.061 176.000 -0.022 0.000 0.970 247 Q CA 1.403 57.194 55.803 -0.019 0.000 0.855 247 Q CB 0.058 28.761 28.738 -0.059 0.000 0.911 247 Q HN 0.156 nan 8.270 nan 0.000 0.438 248 T N 0.669 115.222 114.554 -0.000 0.000 2.867 248 T HA -0.091 4.246 4.350 -0.021 0.000 0.268 248 T C 1.864 176.564 174.700 -0.000 0.000 1.057 248 T CA 1.042 63.143 62.100 0.002 0.000 1.136 248 T CB -0.168 68.713 68.868 0.022 0.000 0.874 248 T HN 0.379 nan 8.240 nan 0.000 0.466 249 A N 1.030 123.852 122.820 0.003 0.000 1.933 249 A HA 0.003 4.310 4.320 -0.021 0.000 0.218 249 A C 2.212 179.792 177.584 -0.006 0.000 1.175 249 A CA 1.072 53.109 52.037 0.000 0.000 0.628 249 A CB -0.666 18.336 19.000 0.004 0.000 0.814 249 A HN 0.523 nan 8.150 nan 0.000 0.444 250 I N -0.386 120.177 120.570 -0.012 0.000 2.163 250 I HA -0.279 3.878 4.170 -0.021 0.000 0.240 250 I C 2.444 178.549 176.117 -0.021 0.000 1.081 250 I CA 1.620 62.909 61.300 -0.019 0.000 1.353 250 I CB -0.304 37.680 38.000 -0.026 0.000 1.054 250 I HN 0.277 nan 8.210 nan 0.000 0.407 251 K N 0.795 121.181 120.400 -0.024 0.000 2.044 251 K HA -0.218 4.089 4.320 -0.021 0.000 0.210 251 K C 1.818 178.410 176.600 -0.014 0.000 1.049 251 K CA 2.071 58.343 56.287 -0.024 0.000 0.927 251 K CB -0.492 31.991 32.500 -0.028 0.000 0.713 251 K HN 0.437 nan 8.250 nan 0.000 0.443 252 N N 0.636 119.331 118.700 -0.009 0.000 2.166 252 N HA -0.133 4.595 4.740 -0.021 0.000 0.186 252 N C 1.641 177.147 175.510 -0.006 0.000 1.019 252 N CA 0.881 53.928 53.050 -0.005 0.000 0.856 252 N CB 0.045 38.531 38.487 -0.002 0.000 0.993 252 N HN 0.158 nan 8.380 nan 0.000 0.426 253 K N 0.217 120.612 120.400 -0.007 0.000 2.148 253 K HA -0.044 4.264 4.320 -0.021 0.000 0.204 253 K C 0.902 177.497 176.600 -0.008 0.000 1.050 253 K CA 0.716 56.999 56.287 -0.007 0.000 0.942 253 K CB 0.130 32.626 32.500 -0.007 0.000 0.724 253 K HN 0.059 nan 8.250 nan 0.000 0.446 254 L N 0.823 122.039 121.223 -0.011 0.000 2.592 254 L HA 0.060 4.388 4.340 -0.021 0.000 0.227 254 L C 0.184 177.049 176.870 -0.008 0.000 1.127 254 L CA 0.484 55.317 54.840 -0.010 0.000 0.884 254 L CB -0.948 41.102 42.059 -0.015 0.000 1.065 254 L HN 0.238 nan 8.230 nan 0.000 0.457 255 N N -0.056 118.640 118.700 -0.007 0.000 2.741 255 N HA -0.264 4.463 4.740 -0.021 0.000 0.250 255 N C -0.161 175.345 175.510 -0.007 0.000 1.115 255 N CA 0.420 53.467 53.050 -0.005 0.000 0.724 255 N CB -1.420 37.065 38.487 -0.003 0.000 1.090 255 N HN 0.335 nan 8.380 nan 0.000 0.558 256 I N 0.580 121.144 120.570 -0.011 0.000 2.416 256 I HA 0.092 4.249 4.170 -0.021 0.000 0.288 256 I C 1.365 177.475 176.117 -0.012 0.000 1.051 256 I CA 0.385 61.676 61.300 -0.015 0.000 1.375 256 I CB 1.125 39.110 38.000 -0.023 0.000 1.407 256 I HN 0.373 nan 8.210 nan 0.000 0.516 257 S N 4.180 119.875 115.700 -0.009 0.000 2.603 257 S HA 0.196 4.653 4.470 -0.021 0.000 0.232 257 S C 0.205 174.803 174.600 -0.003 0.000 1.016 257 S CA -0.491 57.707 58.200 -0.004 0.000 0.976 257 S CB 0.157 63.357 63.200 -0.000 0.000 0.921 257 S HN 0.632 nan 8.310 nan 0.000 0.516 258 K N 2.118 122.511 120.400 -0.011 0.000 2.376 258 K HA 0.609 4.917 4.320 -0.021 0.000 0.257 258 K C -1.060 175.521 176.600 -0.032 0.000 0.939 258 K CA -0.233 56.048 56.287 -0.010 0.000 0.809 258 K CB 1.620 34.117 32.500 -0.005 0.000 1.121 258 K HN 0.296 nan 8.250 nan 0.000 0.425 259 S N 3.451 119.131 115.700 -0.034 0.000 2.595 259 S HA 0.630 5.088 4.470 -0.021 0.000 0.281 259 S C -0.892 173.654 174.600 -0.090 0.000 1.117 259 S CA -1.082 57.054 58.200 -0.106 0.000 0.873 259 S CB 1.060 64.142 63.200 -0.198 0.000 1.108 259 S HN 0.461 nan 8.310 nan 0.000 0.477 260 L N 2.122 123.241 121.223 -0.172 0.000 2.333 260 L HA 0.533 4.861 4.340 -0.021 0.000 0.280 260 L C -0.505 176.207 176.870 -0.263 0.000 1.004 260 L CA -0.729 54.056 54.840 -0.092 0.000 0.820 260 L CB 1.315 43.373 42.059 -0.001 0.000 1.247 260 L HN 0.677 nan 8.230 nan 0.000 0.416 261 H N 5.375 124.450 119.070 0.007 0.000 2.488 261 H HA 0.721 5.264 4.556 -0.021 0.000 0.322 261 H C -0.587 174.763 175.328 0.036 0.000 1.078 261 H CA -0.420 55.621 56.048 -0.012 0.000 1.260 261 H CB 2.062 31.824 29.762 0.001 0.000 1.425 261 H HN 0.496 nan 8.280 nan 0.000 0.471 262 L N -0.023 121.252 121.223 0.087 0.000 2.622 262 L HA 0.515 4.843 4.340 -0.021 0.000 0.258 262 L C -1.152 175.768 176.870 0.083 0.000 0.996 262 L CA -1.228 53.676 54.840 0.107 0.000 0.858 262 L CB 2.092 44.214 42.059 0.106 0.000 1.449 262 L HN 0.239 nan 8.230 nan 0.000 0.411 263 D N 1.290 121.765 120.400 0.126 0.000 2.313 263 D HA 0.620 5.248 4.640 -0.021 0.000 0.247 263 D C -0.055 176.324 176.300 0.132 0.000 1.094 263 D CA 1.189 55.277 54.000 0.147 0.000 0.925 263 D CB 1.262 42.179 40.800 0.196 0.000 1.188 263 D HN 1.173 nan 8.370 nan 0.000 0.430 264 S N 0.686 116.469 115.700 0.139 0.000 4.030 264 S HA -0.219 4.238 4.470 -0.021 0.000 0.666 264 S C 0.437 175.086 174.600 0.082 0.000 1.179 264 S CA -0.375 57.907 58.200 0.137 0.000 1.312 264 S CB -0.541 62.761 63.200 0.170 0.000 0.373 264 S HN 0.603 nan 8.310 nan 0.000 1.163 265 Q N 0.705 120.571 119.800 0.111 0.000 2.561 265 Q HA 0.035 4.363 4.340 -0.021 0.000 0.217 265 Q C 2.486 178.512 176.000 0.042 0.000 0.980 265 Q CA 0.893 56.774 55.803 0.130 0.000 0.927 265 Q CB -0.598 28.298 28.738 0.262 0.000 0.980 265 Q HN 0.912 nan 8.270 nan 0.000 0.525 266 A N 1.566 124.383 122.820 -0.005 0.000 2.032 266 A HA -0.247 4.061 4.320 -0.021 0.000 0.221 266 A C 1.900 179.372 177.584 -0.186 0.000 1.165 266 A CA 1.357 53.334 52.037 -0.101 0.000 0.645 266 A CB -0.196 18.771 19.000 -0.056 0.000 0.807 266 A HN 0.250 nan 8.150 nan 0.000 0.453 267 K N -1.406 118.906 120.400 -0.146 0.000 2.032 267 K HA -0.198 4.109 4.320 -0.021 0.000 0.209 267 K C 1.824 178.326 176.600 -0.165 0.000 1.048 267 K CA 1.859 58.041 56.287 -0.175 0.000 0.927 267 K CB -0.464 31.956 32.500 -0.134 0.000 0.712 267 K HN 0.581 nan 8.250 nan 0.000 0.441 268 Y N 0.908 121.169 120.300 -0.066 0.000 2.207 268 Y HA -0.301 4.236 4.550 -0.022 0.000 0.287 268 Y C 2.672 178.380 175.900 -0.318 0.000 1.156 268 Y CA 0.628 58.605 58.100 -0.205 0.000 1.182 268 Y CB -1.004 37.317 38.460 -0.232 0.000 0.979 268 Y HN 0.146 nan 8.280 nan 0.000 0.521 269 C N -0.424 118.690 119.300 -0.310 0.000 2.446 269 C HA -0.153 4.295 4.460 -0.021 0.000 0.277 269 C C 2.806 177.410 174.990 -0.643 0.000 1.275 269 C CA 0.647 59.195 59.018 -0.782 0.000 1.727 269 C CB -1.458 25.384 27.740 -1.497 0.000 2.010 269 C HN 0.503 nan 8.230 nan 0.000 0.486 270 L N 0.311 121.251 121.223 -0.471 0.000 2.079 270 L HA -0.177 4.151 4.340 -0.021 0.000 0.210 270 L C 2.581 179.295 176.870 -0.260 0.000 1.081 270 L CA 1.022 55.641 54.840 -0.369 0.000 0.752 270 L CB -0.761 41.049 42.059 -0.414 0.000 0.896 270 L HN 0.322 nan 8.230 nan 0.000 0.433 271 L N 0.350 121.450 121.223 -0.204 0.000 1.994 271 L HA -0.143 4.184 4.340 -0.021 0.000 0.208 271 L C 2.660 179.431 176.870 -0.166 0.000 1.071 271 L CA 2.113 56.869 54.840 -0.140 0.000 0.745 271 L CB -0.791 41.229 42.059 -0.065 0.000 0.892 271 L HN 0.140 nan 8.230 nan 0.000 0.431 272 A N -0.846 121.860 122.820 -0.190 0.000 1.972 272 A HA -0.172 4.135 4.320 -0.021 0.000 0.219 272 A C 2.338 179.812 177.584 -0.183 0.000 1.169 272 A CA 1.799 53.721 52.037 -0.192 0.000 0.635 272 A CB -0.907 17.989 19.000 -0.172 0.000 0.810 272 A HN 0.506 nan 8.150 nan 0.000 0.446 273 L N -1.510 119.588 121.223 -0.208 0.000 2.275 273 L HA 0.009 4.337 4.340 -0.021 0.000 0.215 273 L C 1.650 178.424 176.870 -0.160 0.000 1.119 273 L CA 0.933 55.648 54.840 -0.208 0.000 0.790 273 L CB -0.240 41.664 42.059 -0.257 0.000 0.919 273 L HN 0.648 nan 8.230 nan 0.000 0.443 274 G N -0.668 108.043 108.800 -0.150 0.000 2.140 274 G HA2 -0.252 3.695 3.960 -0.021 0.000 0.211 274 G HA3 -0.252 3.695 3.960 -0.021 0.000 0.211 274 G C 0.540 175.379 174.900 -0.101 0.000 1.013 274 G CA 0.142 45.170 45.100 -0.119 0.000 0.705 274 G HN 0.315 nan 8.290 nan 0.000 0.508 275 L N -0.783 120.369 121.223 -0.118 0.000 2.585 275 L HA 0.629 4.957 4.340 -0.021 0.000 0.226 275 L C 1.294 178.114 176.870 -0.084 0.000 1.113 275 L CA 0.885 55.670 54.840 -0.091 0.000 0.876 275 L CB 0.072 42.067 42.059 -0.107 0.000 1.072 275 L HN 0.668 nan 8.230 nan 0.000 0.468 276 A N -0.941 121.820 122.820 -0.098 0.000 2.557 276 A HA 0.449 4.756 4.320 -0.021 0.000 0.292 276 A C -0.847 176.696 177.584 -0.069 0.000 1.139 276 A CA -0.504 51.484 52.037 -0.081 0.000 0.665 276 A CB 0.956 19.894 19.000 -0.104 0.000 1.285 276 A HN 0.007 nan 8.150 nan 0.000 0.433 277 D N -1.107 119.264 120.400 -0.048 0.000 2.469 277 D HA 0.278 4.906 4.640 -0.021 0.000 0.240 277 D C -0.437 175.866 176.300 0.005 0.000 1.087 277 D CA 0.896 54.881 54.000 -0.024 0.000 0.876 277 D CB 1.333 42.124 40.800 -0.014 0.000 1.160 277 D HN 0.209 nan 8.370 nan 0.000 0.497 278 V N 1.765 121.679 119.914 0.001 0.000 2.612 278 V HA 0.157 4.265 4.120 -0.021 0.000 0.301 278 V C -1.458 174.662 176.094 0.042 0.000 1.059 278 V CA -1.014 61.306 62.300 0.033 0.000 0.886 278 V CB 2.217 34.039 31.823 -0.001 0.000 1.007 278 V HN 0.084 nan 8.190 nan 0.000 0.426 279 Y N 6.266 126.539 120.300 -0.045 0.000 2.404 279 Y HA 0.702 5.239 4.550 -0.021 0.000 0.344 279 Y C -0.745 175.132 175.900 -0.038 0.000 0.970 279 Y CA -0.851 57.202 58.100 -0.079 0.000 1.180 279 Y CB 0.952 39.356 38.460 -0.093 0.000 1.138 279 Y HN 0.558 nan 8.280 nan 0.000 0.510 280 L N 8.099 129.207 121.223 -0.193 0.000 2.287 280 L HA 0.567 4.895 4.340 -0.021 0.000 0.287 280 L C -0.039 176.705 176.870 -0.211 0.000 1.022 280 L CA -0.640 54.131 54.840 -0.115 0.000 0.814 280 L CB 1.430 43.417 42.059 -0.120 0.000 1.217 280 L HN 0.609 nan 8.230 nan 0.000 0.420 281 R N 4.000 124.504 120.500 0.006 0.000 2.718 281 R HA 0.378 4.705 4.340 -0.021 0.000 0.266 281 R C -1.503 174.853 176.300 0.093 0.000 1.776 281 R CA -0.676 55.456 56.100 0.054 0.000 1.567 281 R CB 0.687 31.110 30.300 0.205 0.000 1.336 281 R HN 0.464 nan 8.270 nan 0.000 0.619 282 L N 4.055 125.313 121.223 0.057 0.000 2.395 282 L HA 0.436 4.763 4.340 -0.021 0.000 0.269 282 L C -1.874 175.035 176.870 0.066 0.000 1.133 282 L CA -1.706 53.168 54.840 0.056 0.000 0.812 282 L CB 0.775 42.857 42.059 0.038 0.000 1.125 282 L HN 0.407 nan 8.230 nan 0.000 0.452 283 P HA 0.197 nan 4.420 nan 0.000 0.280 283 P C 0.689 178.017 177.300 0.046 0.000 1.244 283 P CA -0.187 62.954 63.100 0.068 0.000 0.784 283 P CB 1.227 32.975 31.700 0.081 0.000 0.913 284 I N 1.652 122.238 120.570 0.027 0.000 2.206 284 I HA -0.094 4.064 4.170 -0.021 0.000 0.239 284 I C 1.006 177.137 176.117 0.024 0.000 1.078 284 I CA 1.525 62.834 61.300 0.017 0.000 1.367 284 I CB -0.160 37.836 38.000 -0.007 0.000 1.078 284 I HN 0.320 nan 8.210 nan 0.000 0.413 285 K N 0.682 121.102 120.400 0.033 0.000 2.182 285 K HA 0.379 4.687 4.320 -0.021 0.000 0.262 285 K C 0.201 176.846 176.600 0.075 0.000 0.957 285 K CA -0.347 55.969 56.287 0.049 0.000 0.842 285 K CB 2.217 34.746 32.500 0.049 0.000 1.099 285 K HN 0.035 nan 8.250 nan 0.000 0.438 286 L N 1.525 122.781 121.223 0.055 0.000 2.552 286 L HA -0.093 4.234 4.340 -0.021 0.000 0.227 286 L C 1.667 178.567 176.870 0.050 0.000 1.146 286 L CA 0.664 55.533 54.840 0.049 0.000 0.858 286 L CB -0.110 41.965 42.059 0.027 0.000 0.969 286 L HN 0.730 nan 8.230 nan 0.000 0.451 287 S N -1.717 114.021 115.700 0.063 0.000 2.470 287 S HA -0.121 4.336 4.470 -0.021 0.000 0.225 287 S C 0.759 175.399 174.600 0.067 0.000 1.006 287 S CA -0.201 58.029 58.200 0.049 0.000 0.934 287 S CB -0.404 62.823 63.200 0.045 0.000 0.778 287 S HN 0.300 nan 8.310 nan 0.000 0.517 288 Y N 3.461 123.756 120.300 -0.009 0.000 2.610 288 Y HA 0.193 4.730 4.550 -0.021 0.000 0.332 288 Y C 0.277 176.160 175.900 -0.029 0.000 1.201 288 Y CA 0.002 58.095 58.100 -0.012 0.000 1.465 288 Y CB 0.311 38.771 38.460 0.000 0.000 1.283 288 Y HN 0.275 nan 8.280 nan 0.000 0.563 289 Q N 5.383 124.784 119.800 -0.666 0.000 2.333 289 Q HA 0.197 4.525 4.340 -0.021 0.000 0.268 289 Q C -0.691 174.825 176.000 -0.807 0.000 1.007 289 Q CA -1.025 54.460 55.803 -0.530 0.000 0.810 289 Q CB 1.644 30.176 28.738 -0.342 0.000 1.264 289 Q HN 0.620 nan 8.270 nan 0.000 0.452 290 E N 2.468 122.416 120.200 -0.420 0.000 2.413 290 E HA 0.037 4.374 4.350 -0.021 0.000 0.263 290 E C -0.323 176.100 176.600 -0.296 0.000 1.015 290 E CA 0.138 56.426 56.400 -0.187 0.000 0.916 290 E CB 0.677 30.411 29.700 0.057 0.000 0.947 290 E HN 0.205 nan 8.360 nan 0.000 0.440 291 K N 2.981 123.159 120.400 -0.370 0.000 2.298 291 K HA 0.112 4.419 4.320 -0.021 0.000 0.280 291 K C 1.509 177.781 176.600 -0.547 0.000 1.032 291 K CA -0.127 55.688 56.287 -0.787 0.000 0.958 291 K CB 0.501 32.051 32.500 -1.583 0.000 0.978 291 K HN 0.535 nan 8.250 nan 0.000 0.472 292 I N -1.251 119.092 120.570 -0.378 0.000 2.335 292 I HA -0.198 3.960 4.170 -0.021 0.000 0.251 292 I C 1.674 177.912 176.117 0.202 0.000 1.129 292 I CA 1.033 62.389 61.300 0.093 0.000 1.402 292 I CB -0.458 37.716 38.000 0.291 0.000 1.069 292 I HN 0.690 nan 8.210 nan 0.000 0.424 293 W N 1.574 123.006 121.300 0.219 0.000 2.611 293 W HA 0.032 4.679 4.660 -0.022 0.000 0.251 293 W C 1.212 177.788 176.519 0.096 0.000 1.265 293 W CA 0.547 57.987 57.345 0.157 0.000 1.295 293 W CB -1.193 28.348 29.460 0.135 0.000 1.129 293 W HN 0.020 nan 8.180 nan 0.000 0.630 294 D N -0.516 119.860 120.400 -0.040 0.000 2.355 294 D HA -0.084 4.544 4.640 -0.021 0.000 0.218 294 D C 1.365 177.408 176.300 -0.429 0.000 1.004 294 D CA 1.127 55.009 54.000 -0.197 0.000 0.880 294 D CB -0.204 40.364 40.800 -0.386 0.000 0.911 294 D HN 0.464 nan 8.370 nan 0.000 0.528 295 H N -1.966 117.280 119.070 0.292 0.000 3.680 295 H HA 0.356 4.900 4.556 -0.021 0.000 0.260 295 H C 1.530 176.956 175.328 0.163 0.000 1.183 295 H CA 0.261 56.507 56.048 0.329 0.000 1.159 295 H CB 0.621 30.615 29.762 0.388 0.000 1.567 295 H HN 0.030 nan 8.280 nan 0.000 0.648 296 A N 1.533 124.427 122.820 0.124 0.000 1.855 296 A HA 0.115 4.423 4.320 -0.021 0.000 0.213 296 A C 2.514 179.923 177.584 -0.291 0.000 1.195 296 A CA 1.502 53.319 52.037 -0.367 0.000 0.610 296 A CB -0.642 18.201 19.000 -0.261 0.000 0.837 296 A HN 0.288 nan 8.150 nan 0.000 0.444 297 A N -0.305 122.454 122.820 -0.102 0.000 1.908 297 A HA 0.035 4.343 4.320 -0.021 0.000 0.218 297 A C 2.400 179.903 177.584 -0.134 0.000 1.181 297 A CA 2.143 54.138 52.037 -0.070 0.000 0.627 297 A CB -1.452 17.573 19.000 0.042 0.000 0.818 297 A HN 0.772 nan 8.150 nan 0.000 0.445 298 G N -0.186 108.494 108.800 -0.201 0.000 2.422 298 G HA2 -0.315 3.633 3.960 -0.021 0.000 0.218 298 G HA3 -0.315 3.633 3.960 -0.021 0.000 0.218 298 G C 1.519 176.071 174.900 -0.579 0.000 1.146 298 G CA 1.064 45.858 45.100 -0.510 0.000 0.769 298 G HN 0.673 nan 8.290 nan 0.000 0.547 299 N N 0.421 118.903 118.700 -0.364 0.000 2.061 299 N HA -0.150 4.578 4.740 -0.021 0.000 0.193 299 N C 2.177 177.611 175.510 -0.127 0.000 1.030 299 N CA 1.868 54.864 53.050 -0.090 0.000 0.856 299 N CB -0.217 38.253 38.487 -0.027 0.000 1.023 299 N HN 0.207 nan 8.380 nan 0.000 0.424 300 V N 0.956 120.768 119.914 -0.170 0.000 2.535 300 V HA -0.028 4.079 4.120 -0.021 0.000 0.246 300 V C 2.294 178.350 176.094 -0.062 0.000 1.045 300 V CA 0.655 62.894 62.300 -0.101 0.000 1.058 300 V CB -0.180 31.561 31.823 -0.137 0.000 0.689 300 V HN 0.245 nan 8.190 nan 0.000 0.461 301 I N -0.532 119.978 120.570 -0.100 0.000 2.179 301 I HA -0.193 3.965 4.170 -0.021 0.000 0.242 301 I C 2.412 178.453 176.117 -0.126 0.000 1.088 301 I CA 1.616 62.870 61.300 -0.077 0.000 1.357 301 I CB -0.474 37.497 38.000 -0.048 0.000 1.051 301 I HN 0.166 nan 8.210 nan 0.000 0.409 302 V N 0.513 120.311 119.914 -0.194 0.000 2.287 302 V HA -0.353 3.755 4.120 -0.021 0.000 0.248 302 V C 2.525 178.525 176.094 -0.158 0.000 1.053 302 V CA 2.467 64.643 62.300 -0.208 0.000 1.027 302 V CB -0.966 30.674 31.823 -0.306 0.000 0.646 302 V HN 0.498 nan 8.190 nan 0.000 0.447 303 H N 0.539 119.506 119.070 -0.171 0.000 2.319 303 H HA -0.150 4.393 4.556 -0.022 0.000 0.299 303 H C 2.235 177.481 175.328 -0.136 0.000 1.092 303 H CA 1.996 57.965 56.048 -0.131 0.000 1.302 303 H CB 0.068 29.771 29.762 -0.097 0.000 1.373 303 H HN 0.338 nan 8.280 nan 0.000 0.497 304 E N -0.082 120.038 120.200 -0.133 0.000 2.274 304 E HA 0.008 4.346 4.350 -0.021 0.000 0.194 304 E C 1.974 178.421 176.600 -0.256 0.000 0.996 304 E CA 0.779 57.077 56.400 -0.170 0.000 0.840 304 E CB -0.181 29.490 29.700 -0.048 0.000 0.772 304 E HN 0.618 nan 8.360 nan 0.000 0.491 305 A N 0.025 122.665 122.820 -0.300 0.000 2.238 305 A HA 0.309 4.617 4.320 -0.021 0.000 0.208 305 A C 1.606 178.709 177.584 -0.801 0.000 1.177 305 A CA 0.956 52.731 52.037 -0.437 0.000 0.804 305 A CB -0.088 18.721 19.000 -0.318 0.000 0.823 305 A HN 0.249 nan 8.150 nan 0.000 0.482 306 G N -2.170 106.287 108.800 -0.572 0.000 2.144 306 G HA2 0.001 3.949 3.960 -0.021 0.000 0.218 306 G HA3 0.001 3.949 3.960 -0.021 0.000 0.218 306 G C 0.664 175.403 174.900 -0.268 0.000 0.988 306 G CA 0.246 45.062 45.100 -0.473 0.000 0.659 306 G HN 1.271 nan 8.290 nan 0.000 0.522 307 G N -0.913 107.738 108.800 -0.249 0.000 2.532 307 G HA2 0.741 4.688 3.960 -0.021 0.000 0.291 307 G HA3 0.741 4.688 3.960 -0.021 0.000 0.291 307 G C -0.250 174.587 174.900 -0.105 0.000 1.349 307 G CA -0.843 44.174 45.100 -0.139 0.000 1.038 307 G HN 0.663 nan 8.290 nan 0.000 0.518 308 I N -0.873 119.635 120.570 -0.104 0.000 2.647 308 I HA 0.338 4.496 4.170 -0.021 0.000 0.295 308 I C -1.110 174.921 176.117 -0.143 0.000 1.078 308 I CA -0.615 60.564 61.300 -0.202 0.000 1.048 308 I CB 2.622 40.338 38.000 -0.472 0.000 1.239 308 I HN 0.543 nan 8.210 nan 0.000 0.421 309 H N 4.084 123.035 119.070 -0.198 0.000 2.924 309 H HA 0.523 5.066 4.556 -0.020 0.000 0.333 309 H C -1.154 174.154 175.328 -0.033 0.000 0.979 309 H CA -0.406 55.603 56.048 -0.064 0.000 1.326 309 H CB 1.621 31.338 29.762 -0.074 0.000 1.600 309 H HN 0.778 nan 8.280 nan 0.000 0.520 310 T N 0.775 115.431 114.554 0.170 0.000 2.696 310 T HA 0.171 4.509 4.350 -0.021 0.000 0.291 310 T C -0.066 174.636 174.700 0.003 0.000 1.095 310 T CA -1.060 61.072 62.100 0.053 0.000 1.026 310 T CB 1.680 70.664 68.868 0.193 0.000 1.390 310 T HN 0.593 nan 8.240 nan 0.000 0.513 311 D N -0.036 120.344 120.400 -0.034 0.000 2.356 311 D HA 0.351 4.978 4.640 -0.021 0.000 0.258 311 D C 0.865 177.181 176.300 0.026 0.000 1.279 311 D CA -0.265 53.711 54.000 -0.039 0.000 1.016 311 D CB 0.556 41.316 40.800 -0.066 0.000 1.107 311 D HN 0.816 nan 8.370 nan 0.000 0.544 312 A N -1.159 121.670 122.820 0.016 0.000 2.430 312 A HA 0.255 4.563 4.320 -0.021 0.000 0.243 312 A C 1.617 179.205 177.584 0.008 0.000 1.254 312 A CA -0.112 51.940 52.037 0.024 0.000 0.914 312 A CB -0.229 18.794 19.000 0.037 0.000 0.998 312 A HN 0.538 nan 8.150 nan 0.000 0.515 313 M N -2.412 117.190 119.600 0.002 0.000 2.330 313 M HA 0.164 4.632 4.480 -0.021 0.000 0.207 313 M C 1.415 177.714 176.300 -0.002 0.000 1.622 313 M CA 0.527 55.826 55.300 -0.001 0.000 1.045 313 M CB 0.395 32.992 32.600 -0.004 0.000 1.461 313 M HN 0.315 nan 8.290 nan 0.000 0.564 314 E N 0.435 120.633 120.200 -0.004 0.000 2.318 314 E HA -0.089 4.249 4.350 -0.021 0.000 0.193 314 E C -0.395 176.209 176.600 0.008 0.000 0.998 314 E CA 0.299 56.696 56.400 -0.004 0.000 0.859 314 E CB 0.356 30.046 29.700 -0.016 0.000 0.812 314 E HN 0.293 nan 8.360 nan 0.000 0.492 315 D N 0.312 120.725 120.400 0.022 0.000 2.767 315 D HA -0.134 4.494 4.640 -0.021 0.000 0.239 315 D C -0.925 175.398 176.300 0.040 0.000 1.103 315 D CA 0.600 54.636 54.000 0.059 0.000 0.710 315 D CB -1.232 39.608 40.800 0.066 0.000 1.084 315 D HN 0.098 nan 8.370 nan 0.000 0.435 316 V N -3.111 116.807 119.914 0.007 0.000 2.919 316 V HA 0.935 5.042 4.120 -0.021 0.000 0.316 316 V C -2.315 173.752 176.094 -0.046 0.000 1.077 316 V CA -2.002 60.285 62.300 -0.021 0.000 0.977 316 V CB 1.856 33.654 31.823 -0.040 0.000 1.039 316 V HN -0.063 nan 8.190 nan 0.000 0.441 317 P HA 0.306 nan 4.420 nan 0.000 0.269 317 P C -0.459 176.754 177.300 -0.146 0.000 1.215 317 P CA -0.197 62.850 63.100 -0.089 0.000 0.780 317 P CB 0.365 32.025 31.700 -0.067 0.000 0.898 318 L N 1.919 123.010 121.223 -0.219 0.000 2.397 318 L HA 0.231 4.558 4.340 -0.021 0.000 0.271 318 L C 0.747 177.415 176.870 -0.337 0.000 1.148 318 L CA 0.015 54.632 54.840 -0.370 0.000 0.825 318 L CB 0.166 41.874 42.059 -0.586 0.000 1.117 318 L HN 0.353 nan 8.230 nan 0.000 0.456 319 D N 1.737 121.895 120.400 -0.404 0.000 2.460 319 D HA 0.197 4.825 4.640 -0.021 0.000 0.232 319 D C 0.032 176.127 176.300 -0.341 0.000 1.079 319 D CA -0.344 53.502 54.000 -0.256 0.000 0.864 319 D CB 0.595 41.299 40.800 -0.161 0.000 1.048 319 D HN 0.210 nan 8.370 nan 0.000 0.523 320 F N 1.667 121.584 119.950 -0.054 0.000 2.769 320 F HA 0.278 4.794 4.527 -0.018 0.000 0.304 320 F C 2.094 177.930 175.800 0.060 0.000 1.158 320 F CA -0.077 57.918 58.000 -0.007 0.000 1.398 320 F CB 0.700 39.681 39.000 -0.032 0.000 1.094 320 F HN 0.525 nan 8.300 nan 0.000 0.553 321 G N -0.654 108.222 108.800 0.126 0.000 3.502 321 G HA2 -0.071 3.876 3.960 -0.021 0.000 0.267 321 G HA3 -0.071 3.876 3.960 -0.021 0.000 0.267 321 G C 1.045 175.972 174.900 0.045 0.000 1.090 321 G CA -0.231 44.946 45.100 0.128 0.000 0.795 321 G HN 0.326 nan 8.290 nan 0.000 0.535 322 N N 0.544 119.241 118.700 -0.005 0.000 2.270 322 N HA 0.269 4.996 4.740 -0.021 0.000 0.198 322 N C 1.149 176.617 175.510 -0.070 0.000 1.117 322 N CA 0.780 53.797 53.050 -0.055 0.000 0.845 322 N CB 0.494 38.923 38.487 -0.098 0.000 0.980 322 N HN 0.349 nan 8.380 nan 0.000 0.486 323 G N 1.063 109.827 108.800 -0.061 0.000 2.418 323 G HA2 -0.216 3.731 3.960 -0.021 0.000 0.206 323 G HA3 -0.216 3.731 3.960 -0.021 0.000 0.206 323 G C 0.195 175.050 174.900 -0.074 0.000 1.202 323 G CA -0.460 44.570 45.100 -0.117 0.000 1.061 323 G HN 0.264 nan 8.290 nan 0.000 0.563 324 R N 0.710 121.161 120.500 -0.082 0.000 2.236 324 R HA 0.186 4.514 4.340 -0.021 0.000 0.208 324 R C 1.285 177.487 176.300 -0.162 0.000 1.036 324 R CA 1.591 57.669 56.100 -0.037 0.000 1.001 324 R CB -0.176 30.144 30.300 0.033 0.000 0.896 324 R HN 0.864 nan 8.270 nan 0.000 0.464 325 T N -2.840 111.613 114.554 -0.168 0.000 2.901 325 T HA 0.490 4.827 4.350 -0.021 0.000 0.293 325 T C -0.381 174.189 174.700 -0.216 0.000 1.084 325 T CA -0.902 61.056 62.100 -0.236 0.000 1.008 325 T CB 1.785 70.502 68.868 -0.252 0.000 1.170 325 T HN -0.113 nan 8.240 nan 0.000 0.509 326 L N 1.959 123.030 121.223 -0.254 0.000 2.289 326 L HA 0.613 4.941 4.340 -0.021 0.000 0.285 326 L C 1.397 178.136 176.870 -0.218 0.000 1.049 326 L CA -0.984 53.691 54.840 -0.275 0.000 0.804 326 L CB 1.401 43.263 42.059 -0.328 0.000 1.195 326 L HN 1.031 nan 8.230 nan 0.000 0.428 327 A N 1.568 124.274 122.820 -0.189 0.000 2.178 327 A HA 0.075 4.382 4.320 -0.021 0.000 0.211 327 A C 1.158 178.668 177.584 -0.122 0.000 1.157 327 A CA 0.494 52.446 52.037 -0.142 0.000 0.780 327 A CB -0.415 18.516 19.000 -0.116 0.000 0.828 327 A HN 0.757 nan 8.150 nan 0.000 0.476 328 T N -1.523 112.947 114.554 -0.140 0.000 2.732 328 T HA 0.430 4.768 4.350 -0.021 0.000 0.287 328 T C -0.207 174.440 174.700 -0.089 0.000 0.993 328 T CA -0.471 61.561 62.100 -0.112 0.000 0.966 328 T CB 0.591 69.378 68.868 -0.134 0.000 1.047 328 T HN 0.049 nan 8.240 nan 0.000 0.527 329 K N 1.052 121.418 120.400 -0.057 0.000 2.394 329 K HA 0.588 4.896 4.320 -0.021 0.000 0.260 329 K C 0.618 177.214 176.600 -0.006 0.000 0.967 329 K CA -0.092 56.184 56.287 -0.018 0.000 0.855 329 K CB 0.956 33.454 32.500 -0.003 0.000 1.101 329 K HN 1.245 nan 8.250 nan 0.000 0.433 330 G N 0.794 109.604 108.800 0.017 0.000 2.855 330 G HA2 -0.193 3.754 3.960 -0.021 0.000 0.352 330 G HA3 -0.193 3.754 3.960 -0.021 0.000 0.352 330 G C -1.019 173.882 174.900 0.003 0.000 1.415 330 G CA -0.680 44.445 45.100 0.041 0.000 0.871 330 G HN 0.365 nan 8.290 nan 0.000 0.543 331 V N 0.258 120.217 119.914 0.075 0.000 2.888 331 V HA 0.763 4.871 4.120 -0.021 0.000 0.309 331 V C 0.183 176.440 176.094 0.272 0.000 1.114 331 V CA -0.628 61.737 62.300 0.108 0.000 0.940 331 V CB 2.003 33.853 31.823 0.045 0.000 1.021 331 V HN 0.858 nan 8.190 nan 0.000 0.426 332 I N 2.805 123.542 120.570 0.278 0.000 2.607 332 I HA 0.823 4.981 4.170 -0.021 0.000 0.290 332 I C -0.189 176.187 176.117 0.431 0.000 1.129 332 I CA -0.540 60.951 61.300 0.318 0.000 1.042 332 I CB 2.196 40.265 38.000 0.116 0.000 1.242 332 I HN 0.774 nan 8.210 nan 0.000 0.421 333 A N 4.199 127.258 122.820 0.398 0.000 2.423 333 A HA 0.974 5.282 4.320 -0.021 0.000 0.304 333 A C -0.610 177.144 177.584 0.283 0.000 1.104 333 A CA -0.395 51.835 52.037 0.322 0.000 0.757 333 A CB 2.051 21.059 19.000 0.013 0.000 1.313 333 A HN 0.750 nan 8.150 nan 0.000 0.423 334 S N -0.919 114.932 115.700 0.252 0.000 2.643 334 S HA 0.503 4.961 4.470 -0.021 0.000 0.270 334 S C 0.558 175.213 174.600 0.092 0.000 1.166 334 S CA 0.329 58.642 58.200 0.189 0.000 0.815 334 S CB 0.688 64.060 63.200 0.287 0.000 1.139 334 S HN 1.814 nan 8.310 nan 0.000 0.472 335 S N 0.379 116.114 115.700 0.057 0.000 2.561 335 S HA 0.478 4.936 4.470 -0.021 0.000 0.225 335 S C 1.456 176.109 174.600 0.089 0.000 0.977 335 S CA 0.426 58.627 58.200 0.002 0.000 0.926 335 S CB -1.483 61.691 63.200 -0.042 0.000 0.769 335 S HN 2.370 nan 8.310 nan 0.000 0.533 336 G N 2.172 111.052 108.800 0.133 0.000 2.750 336 G HA2 -0.149 3.799 3.960 -0.021 0.000 0.228 336 G HA3 -0.149 3.799 3.960 -0.021 0.000 0.228 336 G C -2.761 172.248 174.900 0.181 0.000 1.367 336 G CA -0.458 44.730 45.100 0.146 0.000 0.871 336 G HN 0.451 nan 8.290 nan 0.000 0.560 337 P HA 0.188 nan 4.420 nan 0.000 0.293 337 P C 1.094 178.442 177.300 0.080 0.000 1.298 337 P CA -0.202 62.936 63.100 0.064 0.000 0.757 337 P CB 0.463 32.163 31.700 0.001 0.000 1.262 338 R N 0.294 120.825 120.500 0.051 0.000 2.103 338 R HA -0.217 4.110 4.340 -0.021 0.000 0.242 338 R C 1.758 178.112 176.300 0.089 0.000 1.142 338 R CA 2.130 58.270 56.100 0.067 0.000 0.960 338 R CB -0.522 29.798 30.300 0.034 0.000 0.858 338 R HN 0.355 nan 8.270 nan 0.000 0.439 339 E N 0.774 121.008 120.200 0.058 0.000 2.150 339 E HA -0.151 4.187 4.350 -0.021 0.000 0.193 339 E C 1.816 178.449 176.600 0.054 0.000 0.985 339 E CA 0.955 57.383 56.400 0.047 0.000 0.814 339 E CB -0.154 29.562 29.700 0.026 0.000 0.752 339 E HN 0.259 nan 8.360 nan 0.000 0.466 340 L N 0.209 121.474 121.223 0.070 0.000 2.044 340 L HA -0.144 4.183 4.340 -0.021 0.000 0.205 340 L C 2.129 179.038 176.870 0.065 0.000 1.075 340 L CA 2.072 56.949 54.840 0.061 0.000 0.747 340 L CB -0.711 41.393 42.059 0.075 0.000 0.903 340 L HN 0.221 nan 8.230 nan 0.000 0.435 341 H N 0.670 119.758 119.070 0.031 0.000 2.289 341 H HA -0.216 4.328 4.556 -0.021 0.000 0.296 341 H C 1.889 177.234 175.328 0.028 0.000 1.091 341 H CA 2.587 58.655 56.048 0.034 0.000 1.274 341 H CB 0.076 29.861 29.762 0.039 0.000 1.364 341 H HN 0.388 nan 8.280 nan 0.000 0.490 342 D N -0.058 120.416 120.400 0.123 0.000 2.149 342 D HA -0.149 4.478 4.640 -0.021 0.000 0.198 342 D C 2.329 178.627 176.300 -0.003 0.000 0.990 342 D CA 1.023 55.058 54.000 0.058 0.000 0.839 342 D CB -0.532 40.307 40.800 0.065 0.000 0.948 342 D HN 0.332 nan 8.370 nan 0.000 0.460 343 L N 0.721 121.941 121.223 -0.005 0.000 2.017 343 L HA -0.149 4.178 4.340 -0.021 0.000 0.208 343 L C 2.168 179.011 176.870 -0.045 0.000 1.073 343 L CA 1.439 56.269 54.840 -0.017 0.000 0.745 343 L CB -0.621 41.434 42.059 -0.007 0.000 0.894 343 L HN -0.120 nan 8.230 nan 0.000 0.432 344 V N -0.893 118.971 119.914 -0.083 0.000 2.295 344 V HA -0.266 3.842 4.120 -0.021 0.000 0.246 344 V C 2.521 178.545 176.094 -0.116 0.000 1.049 344 V CA 1.739 63.972 62.300 -0.112 0.000 1.024 344 V CB -0.517 31.204 31.823 -0.170 0.000 0.648 344 V HN 0.385 nan 8.190 nan 0.000 0.447 345 V N 0.885 120.705 119.914 -0.157 0.000 2.453 345 V HA -0.183 3.925 4.120 -0.021 0.000 0.247 345 V C 2.659 178.728 176.094 -0.042 0.000 1.048 345 V CA 2.024 64.265 62.300 -0.099 0.000 1.049 345 V CB -0.724 31.050 31.823 -0.080 0.000 0.672 345 V HN 0.757 nan 8.190 nan 0.000 0.457 346 S N -0.443 115.238 115.700 -0.031 0.000 2.423 346 S HA -0.194 4.264 4.470 -0.021 0.000 0.231 346 S C 1.887 176.477 174.600 -0.017 0.000 1.014 346 S CA 1.733 59.923 58.200 -0.016 0.000 0.965 346 S CB -0.675 62.520 63.200 -0.008 0.000 0.785 346 S HN 0.563 nan 8.310 nan 0.000 0.495 347 T N 2.057 116.596 114.554 -0.024 0.000 2.777 347 T HA -0.064 4.274 4.350 -0.021 0.000 0.266 347 T C 2.122 176.812 174.700 -0.017 0.000 1.040 347 T CA 1.539 63.627 62.100 -0.019 0.000 1.141 347 T CB -0.690 68.164 68.868 -0.024 0.000 0.868 347 T HN 0.597 nan 8.240 nan 0.000 0.444 348 S N 0.295 115.981 115.700 -0.023 0.000 2.368 348 S HA -0.173 4.285 4.470 -0.021 0.000 0.225 348 S C 2.461 177.057 174.600 -0.007 0.000 1.030 348 S CA 1.476 59.667 58.200 -0.015 0.000 0.999 348 S CB -1.019 62.170 63.200 -0.018 0.000 0.844 348 S HN 0.670 nan 8.310 nan 0.000 0.459 349 C N 1.260 120.555 119.300 -0.009 0.000 2.398 349 C HA -0.143 4.305 4.460 -0.021 0.000 0.276 349 C C 2.444 177.432 174.990 -0.003 0.000 1.222 349 C CA 1.955 60.970 59.018 -0.004 0.000 1.746 349 C CB -1.782 25.955 27.740 -0.005 0.000 2.039 349 C HN 0.816 nan 8.230 nan 0.000 0.470 350 D N -0.393 120.005 120.400 -0.004 0.000 2.117 350 D HA -0.098 4.529 4.640 -0.021 0.000 0.198 350 D C 2.138 178.437 176.300 -0.001 0.000 0.982 350 D CA 1.582 55.581 54.000 -0.003 0.000 0.828 350 D CB -0.047 40.750 40.800 -0.004 0.000 0.967 350 D HN 0.368 nan 8.370 nan 0.000 0.464 351 V N 0.679 120.592 119.914 -0.002 0.000 2.255 351 V HA -0.253 3.855 4.120 -0.021 0.000 0.247 351 V C 2.565 178.662 176.094 0.004 0.000 1.051 351 V CA 1.629 63.930 62.300 0.001 0.000 1.018 351 V CB -0.484 31.339 31.823 0.001 0.000 0.641 351 V HN 0.313 nan 8.190 nan 0.000 0.445 352 I N -0.372 120.200 120.570 0.004 0.000 2.264 352 I HA -0.262 3.895 4.170 -0.021 0.000 0.248 352 I C 2.673 178.793 176.117 0.005 0.000 1.111 352 I CA 1.332 62.636 61.300 0.007 0.000 1.382 352 I CB -0.476 37.529 38.000 0.008 0.000 1.060 352 I HN 0.358 nan 8.210 nan 0.000 0.418 353 Q N 0.354 120.156 119.800 0.003 0.000 2.224 353 Q HA -0.145 4.182 4.340 -0.021 0.000 0.203 353 Q C 2.417 178.418 176.000 0.002 0.000 0.970 353 Q CA 1.802 57.607 55.803 0.002 0.000 0.865 353 Q CB -0.350 28.388 28.738 0.000 0.000 0.922 353 Q HN 0.632 nan 8.270 nan 0.000 0.445 354 S N -0.117 115.584 115.700 0.002 0.000 2.515 354 S HA -0.032 4.425 4.470 -0.021 0.000 0.231 354 S C 1.003 175.605 174.600 0.003 0.000 0.987 354 S CA -0.217 57.984 58.200 0.002 0.000 0.936 354 S CB -0.040 63.161 63.200 0.002 0.000 0.766 354 S HN 0.183 nan 8.310 nan 0.000 0.528 355 R N 0.000 120.503 120.500 0.004 0.000 2.786 355 R HA 0.000 4.328 4.340 -0.021 0.000 0.208 355 R CA 0.000 56.103 56.100 0.005 0.000 0.921 355 R CB 0.000 30.304 30.300 0.007 0.000 0.687 355 R HN 0.000 nan 8.270 nan 0.000 0.535