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 2qe7_1_A DATA FIRST_RESID 27 DATA SEQUENCE EVGTVIQVGD GIARVHGLEK VMAGELLEFE NGVMGMAQNL EEDNVGVVIL DATA SEQUENCE GPYTEIREGT QVKRTGRIME VPVGEALLGR VVNPLGQPLD GRGPIETAEY DATA SEQUENCE RPIESPAPGV MDRKSVHEPL QTGIKAIDSM IPIGRGQREL IIGDRQTGKT DATA SEQUENCE TIAIDTIINQ KGQDVICIYV AIGQKQSTVA GVVETLRQHD ALDYTIVVTA DATA SEQUENCE SASEPAPLLY LAPYAGCAMG EYFMYKGKHA LVVYDDLSKQ AAAYRELSLL DATA SEQUENCE LRRPPGREAY PGDVFYLHSR LLERAAKLSD EKGGGSLTAL PFIETQAGDV DATA SEQUENCE SAYIPTNVIS ITDGQIFLES DLFYSGVRPA VNVGISVSRV GGAAQIKAMK DATA SEQUENCE KVAGTLRLDL AQYRELQAFA QFGSDLDKAT QAKLNRGERT VEILKQDEHK DATA SEQUENCE PMPVEEQVIS IYAVTNGFMD DIPVEDVRRF EEELLSFMRA NKDSLLDHIR DATA SEQUENCE QTGELPDTKE LDAAIEEFKK GFTP 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 27 E HA 0.000 nan 4.350 nan 0.000 0.291 27 E C 0.000 176.562 176.600 -0.063 0.000 1.382 27 E CA 0.000 56.366 56.400 -0.056 0.000 0.976 27 E CB 0.000 29.674 29.700 -0.043 0.000 0.812 28 V N 2.046 121.927 119.914 -0.056 0.000 2.384 28 V HA 0.691 4.802 4.120 -0.015 0.000 0.287 28 V C 0.428 176.488 176.094 -0.057 0.000 1.020 28 V CA 0.271 62.540 62.300 -0.052 0.000 0.850 28 V CB 1.076 32.881 31.823 -0.030 0.000 0.987 28 V HN 0.425 nan 8.190 nan 0.000 0.436 29 G N 2.746 111.508 108.800 -0.063 0.000 2.887 29 G HA2 0.745 4.696 3.960 -0.015 0.000 0.277 29 G HA3 0.745 4.696 3.960 -0.015 0.000 0.277 29 G C -0.595 174.311 174.900 0.011 0.000 1.346 29 G CA -0.413 44.656 45.100 -0.051 0.000 1.058 29 G HN 0.726 nan 8.290 nan 0.000 0.535 30 T N -1.716 112.878 114.554 0.067 0.000 3.097 30 T HA 0.406 4.747 4.350 -0.015 0.000 0.332 30 T C -0.810 173.969 174.700 0.132 0.000 1.269 30 T CA -0.441 61.721 62.100 0.105 0.000 1.076 30 T CB 1.407 70.341 68.868 0.111 0.000 1.209 30 T HN 0.500 nan 8.240 nan 0.000 0.474 31 V N 6.788 126.787 119.914 0.141 0.000 2.655 31 V HA 0.251 4.362 4.120 -0.015 0.000 0.300 31 V C 1.657 177.810 176.094 0.098 0.000 1.044 31 V CA 0.481 62.867 62.300 0.143 0.000 1.095 31 V CB 0.714 32.636 31.823 0.165 0.000 0.952 31 V HN 0.832 nan 8.190 nan 0.000 0.485 32 I N 1.296 121.916 120.570 0.084 0.000 4.312 32 I HA 0.373 4.534 4.170 -0.015 0.000 0.324 32 I C 0.194 176.333 176.117 0.038 0.000 1.298 32 I CA 0.074 61.404 61.300 0.050 0.000 1.231 32 I CB 0.622 38.644 38.000 0.038 0.000 1.152 32 I HN 0.604 nan 8.210 nan 0.000 0.421 33 Q N 2.233 122.060 119.800 0.046 0.000 2.295 33 Q HA 0.666 4.997 4.340 -0.015 0.000 0.268 33 Q C -1.351 174.671 176.000 0.036 0.000 1.010 33 Q CA -0.741 55.081 55.803 0.032 0.000 0.856 33 Q CB 3.195 31.946 28.738 0.022 0.000 1.349 33 Q HN 0.131 nan 8.270 nan 0.000 0.412 34 V N -0.571 119.358 119.914 0.025 0.000 2.735 34 V HA 1.014 5.125 4.120 -0.015 0.000 0.310 34 V C -0.000 176.095 176.094 0.003 0.000 1.061 34 V CA -0.737 61.573 62.300 0.017 0.000 0.913 34 V CB 1.882 33.712 31.823 0.012 0.000 1.005 34 V HN 0.911 nan 8.190 nan 0.000 0.428 35 G N 0.644 109.434 108.800 -0.016 0.000 2.752 35 G HA2 0.547 4.498 3.960 -0.015 0.000 0.298 35 G HA3 0.547 4.498 3.960 -0.015 0.000 0.298 35 G C -0.774 174.073 174.900 -0.088 0.000 1.434 35 G CA -0.371 44.707 45.100 -0.037 0.000 1.004 35 G HN 0.665 nan 8.290 nan 0.000 0.560 36 D N 0.202 120.516 120.400 -0.144 0.000 2.911 36 D HA -0.213 4.418 4.640 -0.015 0.000 0.227 36 D C 1.635 177.754 176.300 -0.301 0.000 1.164 36 D CA 2.757 56.613 54.000 -0.240 0.000 0.782 36 D CB -1.015 39.695 40.800 -0.149 0.000 1.094 36 D HN 2.196 nan 8.370 nan 0.000 0.425 37 G N -0.875 107.743 108.800 -0.304 0.000 2.159 37 G HA2 -0.294 3.657 3.960 -0.015 0.000 0.256 37 G HA3 -0.294 3.657 3.960 -0.015 0.000 0.256 37 G C 0.284 175.137 174.900 -0.078 0.000 0.977 37 G CA 0.384 45.354 45.100 -0.217 0.000 0.652 37 G HN 0.507 nan 8.290 nan 0.000 0.531 38 I N 0.733 121.267 120.570 -0.060 0.000 2.404 38 I HA 0.711 4.872 4.170 -0.015 0.000 0.293 38 I C 0.367 176.495 176.117 0.018 0.000 0.992 38 I CA -0.488 60.807 61.300 -0.008 0.000 1.149 38 I CB 1.655 39.642 38.000 -0.022 0.000 1.315 38 I HN 0.314 nan 8.210 nan 0.000 0.446 39 A N 6.042 128.901 122.820 0.065 0.000 2.371 39 A HA 0.787 5.098 4.320 -0.015 0.000 0.311 39 A C -0.535 177.102 177.584 0.089 0.000 1.068 39 A CA -0.746 51.345 52.037 0.089 0.000 0.744 39 A CB 1.243 20.337 19.000 0.156 0.000 1.239 39 A HN 0.637 nan 8.150 nan 0.000 0.435 40 R N 1.050 121.595 120.500 0.074 0.000 2.205 40 R HA 0.499 4.830 4.340 -0.015 0.000 0.342 40 R C -0.687 175.670 176.300 0.095 0.000 1.058 40 R CA -0.086 56.057 56.100 0.072 0.000 0.904 40 R CB 0.735 31.067 30.300 0.054 0.000 1.089 40 R HN 0.432 nan 8.270 nan 0.000 0.471 41 V N 3.761 123.732 119.914 0.096 0.000 2.612 41 V HA 0.277 4.389 4.120 -0.015 0.000 0.301 41 V C -0.015 176.142 176.094 0.105 0.000 1.046 41 V CA -0.679 61.682 62.300 0.102 0.000 0.946 41 V CB 1.537 33.398 31.823 0.064 0.000 1.003 41 V HN 0.688 nan 8.190 nan 0.000 0.459 42 H N 2.932 122.014 119.070 0.020 0.000 2.489 42 H HA 0.518 5.066 4.556 -0.015 0.000 0.343 42 H C 0.469 175.799 175.328 0.002 0.000 1.086 42 H CA 0.356 56.410 56.048 0.010 0.000 1.198 42 H CB 1.745 31.515 29.762 0.013 0.000 1.490 42 H HN 0.886 nan 8.280 nan 0.000 0.504 43 G N 4.570 112.875 108.800 -0.826 0.000 2.140 43 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.211 43 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.211 43 G C 0.225 174.952 174.900 -0.288 0.000 1.013 43 G CA 0.145 44.811 45.100 -0.723 0.000 0.705 43 G HN 0.623 nan 8.290 nan 0.000 0.508 44 L N 0.788 121.890 121.223 -0.202 0.000 3.036 44 L HA 0.198 4.529 4.340 -0.015 0.000 0.237 44 L C 1.883 178.690 176.870 -0.104 0.000 1.319 44 L CA -0.644 54.120 54.840 -0.127 0.000 1.112 44 L CB -0.043 41.955 42.059 -0.102 0.000 1.480 44 L HN 0.168 nan 8.230 nan 0.000 0.506 45 E N 1.291 121.422 120.200 -0.114 0.000 2.181 45 E HA -0.302 4.039 4.350 -0.015 0.000 0.225 45 E C 1.050 177.615 176.600 -0.059 0.000 1.073 45 E CA 1.872 58.222 56.400 -0.083 0.000 0.916 45 E CB -0.123 29.534 29.700 -0.072 0.000 0.793 45 E HN 0.487 nan 8.360 nan 0.000 0.472 46 K N 1.067 121.434 120.400 -0.055 0.000 2.500 46 K HA 0.144 4.455 4.320 -0.015 0.000 0.206 46 K C 0.240 176.813 176.600 -0.044 0.000 1.034 46 K CA -0.172 56.089 56.287 -0.044 0.000 1.179 46 K CB 0.511 32.988 32.500 -0.038 0.000 0.884 46 K HN 0.037 nan 8.250 nan 0.000 0.493 47 V N -0.875 119.009 119.914 -0.050 0.000 2.963 47 V HA 0.148 4.259 4.120 -0.015 0.000 0.306 47 V C 0.256 176.328 176.094 -0.037 0.000 1.077 47 V CA -0.646 61.625 62.300 -0.049 0.000 1.124 47 V CB 0.268 32.058 31.823 -0.054 0.000 0.987 47 V HN 0.119 nan 8.190 nan 0.000 0.487 48 M N 3.010 122.589 119.600 -0.035 0.000 2.409 48 M HA 0.659 5.130 4.480 -0.015 0.000 0.329 48 M C 0.360 176.648 176.300 -0.021 0.000 1.180 48 M CA -0.450 54.834 55.300 -0.026 0.000 1.053 48 M CB 1.340 33.924 32.600 -0.027 0.000 1.586 48 M HN 0.885 nan 8.290 nan 0.000 0.461 49 A N 1.392 124.204 122.820 -0.013 0.000 2.548 49 A HA 0.435 4.746 4.320 -0.015 0.000 0.247 49 A C 1.226 178.806 177.584 -0.007 0.000 1.067 49 A CA 0.576 52.610 52.037 -0.005 0.000 0.757 49 A CB -1.059 17.942 19.000 0.002 0.000 0.996 49 A HN 1.326 nan 8.150 nan 0.000 0.504 50 G N 1.473 110.271 108.800 -0.002 0.000 2.147 50 G HA2 -0.233 3.718 3.960 -0.015 0.000 0.244 50 G HA3 -0.233 3.718 3.960 -0.015 0.000 0.244 50 G C 0.066 174.956 174.900 -0.016 0.000 1.005 50 G CA 0.496 45.594 45.100 -0.004 0.000 0.713 50 G HN 1.201 nan 8.290 nan 0.000 0.515 51 E N -0.069 120.118 120.200 -0.023 0.000 2.331 51 E HA 0.480 4.821 4.350 -0.015 0.000 0.272 51 E C 0.456 177.033 176.600 -0.038 0.000 1.036 51 E CA -1.026 55.352 56.400 -0.036 0.000 0.864 51 E CB 0.399 30.072 29.700 -0.045 0.000 1.035 51 E HN 0.089 nan 8.360 nan 0.000 0.408 52 L N 5.363 126.559 121.223 -0.044 0.000 2.416 52 L HA 0.268 4.599 4.340 -0.015 0.000 0.272 52 L C -0.755 176.072 176.870 -0.071 0.000 1.161 52 L CA 0.368 55.183 54.840 -0.043 0.000 0.845 52 L CB 0.390 42.423 42.059 -0.043 0.000 1.119 52 L HN 0.584 nan 8.230 nan 0.000 0.464 53 L N 3.703 124.872 121.223 -0.090 0.000 2.354 53 L HA 0.573 4.904 4.340 -0.015 0.000 0.264 53 L C -0.485 176.269 176.870 -0.193 0.000 1.008 53 L CA -0.735 54.000 54.840 -0.175 0.000 0.819 53 L CB 2.258 44.154 42.059 -0.271 0.000 1.339 53 L HN 0.539 nan 8.230 nan 0.000 0.420 54 E N 1.115 121.185 120.200 -0.217 0.000 2.199 54 E HA 0.494 4.835 4.350 -0.015 0.000 0.265 54 E C -1.506 174.971 176.600 -0.205 0.000 0.882 54 E CA -0.630 55.687 56.400 -0.137 0.000 0.759 54 E CB 1.467 31.139 29.700 -0.047 0.000 1.148 54 E HN 0.287 nan 8.360 nan 0.000 0.412 55 F N 2.324 122.282 119.950 0.013 0.000 2.380 55 F HA 0.159 4.677 4.527 -0.015 0.000 0.325 55 F C 1.788 177.595 175.800 0.011 0.000 1.136 55 F CA -0.115 57.895 58.000 0.015 0.000 1.171 55 F CB 0.784 39.798 39.000 0.022 0.000 1.230 55 F HN 0.680 nan 8.300 nan 0.000 0.554 56 E N 0.894 121.221 120.200 0.212 0.000 2.172 56 E HA -0.347 3.994 4.350 -0.015 0.000 0.213 56 E C 1.396 178.056 176.600 0.101 0.000 1.051 56 E CA 2.022 58.494 56.400 0.120 0.000 0.860 56 E CB -0.246 29.518 29.700 0.106 0.000 0.755 56 E HN 0.587 nan 8.360 nan 0.000 0.462 57 N N -0.741 118.032 118.700 0.121 0.000 2.370 57 N HA 0.021 4.752 4.740 -0.015 0.000 0.198 57 N C 0.999 176.555 175.510 0.077 0.000 1.156 57 N CA 0.990 54.084 53.050 0.074 0.000 0.839 57 N CB 0.763 39.276 38.487 0.043 0.000 0.989 57 N HN 0.262 nan 8.380 nan 0.000 0.468 58 G N -0.883 107.980 108.800 0.105 0.000 2.217 58 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.246 58 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.246 58 G C -0.165 174.805 174.900 0.117 0.000 0.990 58 G CA 0.207 45.360 45.100 0.087 0.000 0.627 58 G HN 0.315 nan 8.290 nan 0.000 0.522 59 V N 3.411 123.421 119.914 0.160 0.000 2.740 59 V HA 0.455 4.566 4.120 -0.015 0.000 0.303 59 V C 1.088 177.375 176.094 0.322 0.000 1.054 59 V CA 0.115 62.525 62.300 0.184 0.000 1.106 59 V CB 1.261 33.147 31.823 0.105 0.000 0.957 59 V HN 0.357 nan 8.190 nan 0.000 0.486 60 M N 3.474 123.216 119.600 0.237 0.000 2.444 60 M HA 0.652 5.123 4.480 -0.015 0.000 0.319 60 M C 0.377 176.864 176.300 0.312 0.000 1.183 60 M CA -0.156 55.272 55.300 0.213 0.000 1.032 60 M CB 1.198 33.863 32.600 0.108 0.000 1.569 60 M HN 0.766 nan 8.290 nan 0.000 0.468 61 G N 1.379 110.307 108.800 0.213 0.000 2.708 61 G HA2 0.829 4.780 3.960 -0.015 0.000 0.289 61 G HA3 0.829 4.780 3.960 -0.015 0.000 0.289 61 G C -1.564 173.385 174.900 0.082 0.000 1.416 61 G CA -0.837 44.411 45.100 0.246 0.000 0.829 61 G HN 0.771 nan 8.290 nan 0.000 0.480 62 M N 0.265 119.917 119.600 0.088 0.000 2.457 62 M HA 0.797 5.268 4.480 -0.015 0.000 0.300 62 M C -0.342 175.979 176.300 0.036 0.000 1.141 62 M CA -0.975 54.350 55.300 0.042 0.000 0.901 62 M CB 2.472 35.103 32.600 0.053 0.000 1.687 62 M HN 0.794 nan 8.290 nan 0.000 0.449 63 A N 3.008 125.831 122.820 0.005 0.000 2.444 63 A HA 0.215 4.526 4.320 -0.015 0.000 0.287 63 A C 0.545 178.142 177.584 0.022 0.000 1.195 63 A CA -0.160 51.880 52.037 0.005 0.000 0.858 63 A CB 0.224 19.215 19.000 -0.016 0.000 1.117 63 A HN 0.998 nan 8.150 nan 0.000 0.521 64 Q N 3.573 123.395 119.800 0.037 0.000 2.084 64 Q HA 0.033 4.364 4.340 -0.015 0.000 0.194 64 Q C -0.020 176.000 176.000 0.034 0.000 0.969 64 Q CA 1.813 57.644 55.803 0.046 0.000 0.829 64 Q CB 0.104 28.874 28.738 0.054 0.000 0.904 64 Q HN 0.854 nan 8.270 nan 0.000 0.464 65 N N -0.410 118.306 118.700 0.027 0.000 2.269 65 N HA 0.455 5.186 4.740 -0.015 0.000 0.304 65 N C -1.590 173.928 175.510 0.013 0.000 1.072 65 N CA -0.441 52.621 53.050 0.020 0.000 0.802 65 N CB 1.989 40.487 38.487 0.019 0.000 1.348 65 N HN 0.055 nan 8.380 nan 0.000 0.484 66 L N 1.835 123.064 121.223 0.009 0.000 2.417 66 L HA 0.305 4.636 4.340 -0.015 0.000 0.258 66 L C 0.205 177.079 176.870 0.007 0.000 1.088 66 L CA -0.472 54.370 54.840 0.003 0.000 0.975 66 L CB -0.252 41.806 42.059 -0.002 0.000 1.341 66 L HN 0.443 nan 8.230 nan 0.000 0.431 67 E N 1.162 121.368 120.200 0.011 0.000 2.425 67 E HA -0.094 4.247 4.350 -0.015 0.000 0.258 67 E C 0.763 177.371 176.600 0.013 0.000 1.151 67 E CA -0.111 56.297 56.400 0.014 0.000 0.958 67 E CB 1.202 30.914 29.700 0.019 0.000 0.968 67 E HN 0.485 nan 8.360 nan 0.000 0.451 68 E N 0.974 121.182 120.200 0.014 0.000 2.086 68 E HA -0.257 4.084 4.350 -0.015 0.000 0.200 68 E C 0.498 177.109 176.600 0.018 0.000 1.012 68 E CA 2.117 58.525 56.400 0.014 0.000 0.812 68 E CB 0.156 29.864 29.700 0.014 0.000 0.743 68 E HN 0.524 nan 8.360 nan 0.000 0.453 69 D N -0.737 119.682 120.400 0.031 0.000 2.599 69 D HA 0.111 4.742 4.640 -0.015 0.000 0.249 69 D C -0.944 175.406 176.300 0.083 0.000 1.313 69 D CA -0.402 53.630 54.000 0.054 0.000 0.815 69 D CB -0.345 40.493 40.800 0.064 0.000 1.077 69 D HN 0.258 nan 8.370 nan 0.000 0.492 70 N N -1.867 116.863 118.700 0.051 0.000 3.127 70 N HA 0.374 5.105 4.740 -0.015 0.000 0.239 70 N C -1.812 173.713 175.510 0.025 0.000 1.407 70 N CA -0.946 52.136 53.050 0.053 0.000 0.891 70 N CB 1.245 39.786 38.487 0.091 0.000 1.447 70 N HN -0.186 nan 8.380 nan 0.000 0.507 71 V N -0.147 119.778 119.914 0.018 0.000 2.472 71 V HA 0.780 4.891 4.120 -0.015 0.000 0.290 71 V C 0.769 176.881 176.094 0.031 0.000 1.037 71 V CA -0.463 61.845 62.300 0.012 0.000 0.908 71 V CB 1.399 33.216 31.823 -0.009 0.000 0.985 71 V HN 0.879 nan 8.190 nan 0.000 0.454 72 G N 3.753 112.571 108.800 0.030 0.000 2.393 72 G HA2 0.506 4.457 3.960 -0.015 0.000 0.311 72 G HA3 0.506 4.457 3.960 -0.015 0.000 0.311 72 G C -0.681 174.250 174.900 0.051 0.000 1.067 72 G CA -0.161 44.963 45.100 0.040 0.000 1.000 72 G HN 0.511 nan 8.290 nan 0.000 0.422 73 V N 3.164 123.126 119.914 0.079 0.000 2.483 73 V HA 0.319 4.430 4.120 -0.015 0.000 0.295 73 V C 0.082 176.260 176.094 0.140 0.000 1.035 73 V CA -0.739 61.626 62.300 0.109 0.000 0.896 73 V CB 1.876 33.788 31.823 0.148 0.000 0.986 73 V HN 0.440 nan 8.190 nan 0.000 0.447 74 V N 6.124 126.118 119.914 0.134 0.000 2.350 74 V HA 0.380 4.491 4.120 -0.015 0.000 0.276 74 V C 0.213 176.415 176.094 0.179 0.000 1.028 74 V CA -0.348 62.028 62.300 0.127 0.000 0.860 74 V CB 1.257 33.146 31.823 0.109 0.000 0.990 74 V HN 0.639 nan 8.190 nan 0.000 0.453 75 I N 6.082 126.749 120.570 0.161 0.000 2.556 75 I HA 0.113 4.274 4.170 -0.015 0.000 0.284 75 I C 0.562 176.762 176.117 0.139 0.000 1.114 75 I CA 0.190 61.587 61.300 0.162 0.000 1.418 75 I CB 0.631 38.630 38.000 -0.003 0.000 1.394 75 I HN 0.503 nan 8.210 nan 0.000 0.552 76 L N 6.956 128.278 121.223 0.166 0.000 3.034 76 L HA 0.471 4.802 4.340 -0.015 0.000 0.245 76 L C 0.611 177.550 176.870 0.116 0.000 1.295 76 L CA -0.179 54.742 54.840 0.135 0.000 1.068 76 L CB -0.225 41.912 42.059 0.130 0.000 1.426 76 L HN 0.891 nan 8.230 nan 0.000 0.531 77 G N -0.998 107.871 108.800 0.114 0.000 2.325 77 G HA2 0.188 4.139 3.960 -0.015 0.000 0.295 77 G HA3 0.188 4.139 3.960 -0.015 0.000 0.295 77 G C -3.050 171.904 174.900 0.090 0.000 1.274 77 G CA -0.779 44.376 45.100 0.093 0.000 0.857 77 G HN -0.236 nan 8.290 nan 0.000 0.499 78 P HA 0.096 nan 4.420 nan 0.000 0.253 78 P C -0.150 177.076 177.300 -0.123 0.000 1.159 78 P CA 0.592 63.633 63.100 -0.097 0.000 0.779 78 P CB -0.403 31.237 31.700 -0.100 0.000 0.745 79 Y N 0.923 121.174 120.300 -0.081 0.000 2.457 79 Y HA 0.157 4.698 4.550 -0.015 0.000 0.263 79 Y C 1.971 177.803 175.900 -0.113 0.000 1.164 79 Y CA 0.223 58.247 58.100 -0.126 0.000 1.274 79 Y CB -0.829 37.576 38.460 -0.092 0.000 1.097 79 Y HN 0.218 nan 8.280 nan 0.000 0.523 80 T N 0.263 114.561 114.554 -0.426 0.000 2.851 80 T HA -0.105 4.236 4.350 -0.015 0.000 0.262 80 T C 1.332 175.949 174.700 -0.138 0.000 1.043 80 T CA 1.756 63.674 62.100 -0.304 0.000 1.140 80 T CB -0.178 68.458 68.868 -0.386 0.000 0.872 80 T HN 0.550 nan 8.240 nan 0.000 0.446 81 E N -0.025 120.095 120.200 -0.134 0.000 2.489 81 E HA 0.229 4.570 4.350 -0.015 0.000 0.193 81 E C -0.133 176.420 176.600 -0.079 0.000 1.057 81 E CA -0.129 56.221 56.400 -0.084 0.000 0.866 81 E CB 0.160 29.819 29.700 -0.069 0.000 0.916 81 E HN 0.566 nan 8.360 nan 0.000 0.500 82 I N 3.252 123.751 120.570 -0.118 0.000 2.291 82 I HA 0.158 4.320 4.170 -0.015 0.000 0.292 82 I C 0.485 176.559 176.117 -0.072 0.000 1.064 82 I CA -0.206 61.004 61.300 -0.150 0.000 1.269 82 I CB 0.234 38.015 38.000 -0.366 0.000 1.418 82 I HN 0.018 nan 8.210 nan 0.000 0.485 83 R N 4.819 125.303 120.500 -0.027 0.000 3.018 83 R HA 0.518 4.849 4.340 -0.015 0.000 0.243 83 R C -0.420 175.894 176.300 0.023 0.000 1.315 83 R CA -0.916 55.185 56.100 0.001 0.000 1.039 83 R CB 0.964 31.266 30.300 0.003 0.000 1.315 83 R HN 0.426 nan 8.270 nan 0.000 0.492 84 E N -0.394 119.822 120.200 0.026 0.000 2.415 84 E HA 0.144 4.485 4.350 -0.015 0.000 0.262 84 E C 0.332 176.956 176.600 0.041 0.000 1.038 84 E CA 1.192 57.614 56.400 0.037 0.000 0.921 84 E CB 0.267 29.983 29.700 0.026 0.000 0.950 84 E HN 0.801 nan 8.360 nan 0.000 0.438 85 G N 3.042 111.873 108.800 0.053 0.000 2.225 85 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.254 85 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.254 85 G C 0.399 175.339 174.900 0.068 0.000 0.988 85 G CA 0.342 45.473 45.100 0.052 0.000 0.625 85 G HN 0.643 nan 8.290 nan 0.000 0.527 86 T N 2.431 117.036 114.554 0.086 0.000 2.888 86 T HA 0.390 4.731 4.350 -0.015 0.000 0.301 86 T C 0.510 175.301 174.700 0.153 0.000 1.001 86 T CA 0.300 62.471 62.100 0.118 0.000 1.147 86 T CB 0.983 69.932 68.868 0.135 0.000 0.931 86 T HN 0.364 nan 8.240 nan 0.000 0.541 87 Q N 1.912 121.787 119.800 0.126 0.000 2.293 87 Q HA 0.449 4.780 4.340 -0.015 0.000 0.251 87 Q C -0.608 175.437 176.000 0.074 0.000 0.930 87 Q CA -0.442 55.413 55.803 0.088 0.000 0.893 87 Q CB 1.358 30.128 28.738 0.053 0.000 1.215 87 Q HN 0.426 nan 8.270 nan 0.000 0.425 88 V N 1.929 121.826 119.914 -0.028 0.000 2.680 88 V HA 0.487 4.598 4.120 -0.015 0.000 0.309 88 V C -0.316 175.681 176.094 -0.162 0.000 1.052 88 V CA -0.972 61.200 62.300 -0.212 0.000 0.908 88 V CB 1.887 33.492 31.823 -0.364 0.000 1.001 88 V HN 0.618 nan 8.190 nan 0.000 0.431 89 K N 2.732 123.021 120.400 -0.185 0.000 2.203 89 K HA 0.587 4.898 4.320 -0.015 0.000 0.251 89 K C -0.457 176.060 176.600 -0.137 0.000 0.944 89 K CA -0.858 55.355 56.287 -0.123 0.000 0.829 89 K CB 1.873 34.323 32.500 -0.084 0.000 1.125 89 K HN 0.681 nan 8.250 nan 0.000 0.430 90 R N 0.927 121.365 120.500 -0.103 0.000 2.582 90 R HA 0.124 4.455 4.340 -0.015 0.000 0.271 90 R C 0.521 176.770 176.300 -0.085 0.000 1.078 90 R CA -0.002 56.040 56.100 -0.095 0.000 1.127 90 R CB 0.977 31.230 30.300 -0.078 0.000 1.038 90 R HN 0.667 nan 8.270 nan 0.000 0.500 91 T N -0.057 114.447 114.554 -0.084 0.000 3.000 91 T HA 0.129 4.470 4.350 -0.015 0.000 0.248 91 T C 1.104 175.757 174.700 -0.078 0.000 1.034 91 T CA 0.674 62.726 62.100 -0.080 0.000 1.060 91 T CB 0.402 69.221 68.868 -0.082 0.000 0.983 91 T HN 0.930 nan 8.240 nan 0.000 0.482 92 G N 2.356 111.113 108.800 -0.071 0.000 2.179 92 G HA2 -0.225 3.727 3.960 -0.015 0.000 0.260 92 G HA3 -0.225 3.727 3.960 -0.015 0.000 0.260 92 G C 0.108 174.967 174.900 -0.069 0.000 0.977 92 G CA -0.219 44.842 45.100 -0.065 0.000 0.641 92 G HN 0.447 nan 8.290 nan 0.000 0.533 93 R N 0.162 120.615 120.500 -0.078 0.000 2.494 93 R HA 0.576 4.907 4.340 -0.015 0.000 0.305 93 R C 0.494 176.757 176.300 -0.062 0.000 0.959 93 R CA -0.849 55.202 56.100 -0.081 0.000 0.864 93 R CB 1.349 31.578 30.300 -0.120 0.000 1.159 93 R HN 0.352 nan 8.270 nan 0.000 0.446 94 I N 0.310 120.851 120.570 -0.049 0.000 2.938 94 I HA 0.131 4.293 4.170 -0.015 0.000 0.285 94 I C 0.870 176.967 176.117 -0.034 0.000 1.182 94 I CA -0.724 60.553 61.300 -0.037 0.000 1.388 94 I CB -0.055 37.927 38.000 -0.030 0.000 1.390 94 I HN 0.447 nan 8.210 nan 0.000 0.600 95 M N 4.212 123.795 119.600 -0.028 0.000 2.323 95 M HA 0.040 4.511 4.480 -0.015 0.000 0.386 95 M C -0.065 176.230 176.300 -0.010 0.000 1.525 95 M CA 1.063 56.350 55.300 -0.022 0.000 0.914 95 M CB -0.940 31.640 32.600 -0.034 0.000 2.042 95 M HN 0.876 nan 8.290 nan 0.000 0.483 96 E N 3.354 123.561 120.200 0.011 0.000 2.412 96 E HA 0.740 5.082 4.350 -0.015 0.000 0.279 96 E C -1.639 175.024 176.600 0.106 0.000 0.984 96 E CA -1.252 55.180 56.400 0.054 0.000 0.788 96 E CB 1.378 31.107 29.700 0.049 0.000 1.277 96 E HN 0.472 nan 8.360 nan 0.000 0.455 97 V N -2.762 117.242 119.914 0.149 0.000 2.876 97 V HA 0.614 4.725 4.120 -0.015 0.000 0.312 97 V C -2.834 173.314 176.094 0.090 0.000 1.085 97 V CA -2.877 59.504 62.300 0.134 0.000 0.945 97 V CB 1.292 33.139 31.823 0.040 0.000 1.017 97 V HN 0.571 nan 8.190 nan 0.000 0.428 98 P HA 0.219 nan 4.420 nan 0.000 0.264 98 P C -0.682 176.384 177.300 -0.389 0.000 1.179 98 P CA 0.425 63.219 63.100 -0.510 0.000 0.763 98 P CB 0.609 32.133 31.700 -0.292 0.000 0.806 99 V N 2.191 121.782 119.914 -0.538 0.000 3.012 99 V HA 0.851 4.962 4.120 -0.015 0.000 0.307 99 V C 0.217 175.783 176.094 -0.880 0.000 1.166 99 V CA 0.466 62.420 62.300 -0.577 0.000 0.974 99 V CB 2.071 33.613 31.823 -0.467 0.000 1.040 99 V HN 0.950 nan 8.190 nan 0.000 0.428 100 G N 3.650 111.780 108.800 -1.117 0.000 2.371 100 G HA2 0.039 3.991 3.960 -0.015 0.000 0.663 100 G HA3 0.039 3.991 3.960 -0.015 0.000 0.663 100 G C -0.206 174.545 174.900 -0.248 0.000 1.311 100 G CA -0.051 44.358 45.100 -1.152 0.000 0.985 100 G HN 0.698 nan 8.290 nan 0.000 0.566 101 E N 0.010 120.267 120.200 0.096 0.000 2.401 101 E HA 0.151 4.492 4.350 -0.015 0.000 0.199 101 E C 2.575 179.223 176.600 0.081 0.000 1.023 101 E CA 1.632 58.176 56.400 0.241 0.000 0.859 101 E CB -0.173 29.676 29.700 0.247 0.000 0.780 101 E HN 1.010 nan 8.360 nan 0.000 0.523 102 A N -0.048 122.763 122.820 -0.016 0.000 2.178 102 A HA -0.091 4.220 4.320 -0.015 0.000 0.218 102 A C 1.752 179.316 177.584 -0.034 0.000 1.157 102 A CA 0.901 52.915 52.037 -0.038 0.000 0.689 102 A CB -0.151 18.796 19.000 -0.090 0.000 0.787 102 A HN 0.215 nan 8.150 nan 0.000 0.465 103 L N -0.736 120.473 121.223 -0.023 0.000 2.515 103 L HA 0.235 4.567 4.340 -0.015 0.000 0.223 103 L C 0.480 177.363 176.870 0.022 0.000 1.079 103 L CA 0.097 54.927 54.840 -0.016 0.000 0.857 103 L CB -0.119 41.917 42.059 -0.039 0.000 1.050 103 L HN 0.245 nan 8.230 nan 0.000 0.476 104 L N 0.939 122.198 121.223 0.060 0.000 2.667 104 L HA 0.060 4.391 4.340 -0.015 0.000 0.278 104 L C 1.416 178.291 176.870 0.009 0.000 1.217 104 L CA 0.960 55.828 54.840 0.047 0.000 0.935 104 L CB -0.735 41.362 42.059 0.064 0.000 1.193 104 L HN 0.508 nan 8.230 nan 0.000 0.493 105 G N 2.938 111.727 108.800 -0.018 0.000 2.195 105 G HA2 -0.238 3.713 3.960 -0.015 0.000 0.246 105 G HA3 -0.238 3.713 3.960 -0.015 0.000 0.246 105 G C 0.366 175.253 174.900 -0.021 0.000 0.984 105 G CA -0.295 44.787 45.100 -0.031 0.000 0.633 105 G HN 0.581 nan 8.290 nan 0.000 0.525 106 R N -0.186 120.307 120.500 -0.012 0.000 2.474 106 R HA 0.608 4.939 4.340 -0.015 0.000 0.295 106 R C -0.277 176.021 176.300 -0.004 0.000 0.980 106 R CA -0.665 55.430 56.100 -0.009 0.000 0.934 106 R CB 2.221 32.515 30.300 -0.010 0.000 1.101 106 R HN 0.062 nan 8.270 nan 0.000 0.469 107 V N 3.582 123.496 119.914 0.000 0.000 2.407 107 V HA 0.382 4.494 4.120 -0.015 0.000 0.278 107 V C -0.125 175.973 176.094 0.007 0.000 1.037 107 V CA -0.435 61.871 62.300 0.009 0.000 0.900 107 V CB 1.503 33.335 31.823 0.015 0.000 0.983 107 V HN 0.448 nan 8.190 nan 0.000 0.459 108 V N 4.433 124.351 119.914 0.006 0.000 3.114 108 V HA 0.581 4.692 4.120 -0.015 0.000 0.308 108 V C -0.700 175.397 176.094 0.005 0.000 1.168 108 V CA -0.801 61.501 62.300 0.003 0.000 1.015 108 V CB 2.804 34.624 31.823 -0.006 0.000 1.050 108 V HN 1.069 nan 8.190 nan 0.000 0.433 109 N N 3.273 121.979 118.700 0.010 0.000 2.502 109 N HA 0.556 5.287 4.740 -0.015 0.000 0.280 109 N C -2.418 173.099 175.510 0.012 0.000 1.223 109 N CA -2.090 50.968 53.050 0.012 0.000 0.966 109 N CB 0.429 38.929 38.487 0.023 0.000 1.203 109 N HN 0.171 nan 8.380 nan 0.000 0.565 110 P HA -0.025 nan 4.420 nan 0.000 0.221 110 P C 0.950 178.264 177.300 0.023 0.000 1.145 110 P CA 1.059 64.167 63.100 0.013 0.000 0.795 110 P CB 0.184 31.893 31.700 0.014 0.000 0.775 111 L N -2.721 118.521 121.223 0.032 0.000 2.478 111 L HA 0.133 4.465 4.340 -0.015 0.000 0.223 111 L C 1.587 178.485 176.870 0.045 0.000 1.140 111 L CA 1.001 55.867 54.840 0.043 0.000 0.842 111 L CB -0.935 41.154 42.059 0.050 0.000 0.953 111 L HN 0.161 nan 8.230 nan 0.000 0.452 112 G N 0.338 109.155 108.800 0.027 0.000 2.157 112 G HA2 -0.239 3.712 3.960 -0.015 0.000 0.239 112 G HA3 -0.239 3.712 3.960 -0.015 0.000 0.239 112 G C 0.227 175.136 174.900 0.016 0.000 0.982 112 G CA 0.097 45.204 45.100 0.013 0.000 0.650 112 G HN 0.528 nan 8.290 nan 0.000 0.527 113 Q N 0.310 120.126 119.800 0.026 0.000 2.288 113 Q HA 0.565 4.896 4.340 -0.015 0.000 0.254 113 Q C -2.786 173.223 176.000 0.015 0.000 0.932 113 Q CA -2.109 53.708 55.803 0.024 0.000 0.902 113 Q CB 1.492 30.249 28.738 0.032 0.000 1.203 113 Q HN 0.236 nan 8.270 nan 0.000 0.415 114 P HA 0.046 nan 4.420 nan 0.000 0.271 114 P C -0.317 176.989 177.300 0.010 0.000 1.216 114 P CA -0.029 63.075 63.100 0.007 0.000 0.776 114 P CB 0.634 32.337 31.700 0.004 0.000 0.881 115 L N 1.366 122.595 121.223 0.010 0.000 2.749 115 L HA 0.138 4.469 4.340 -0.015 0.000 0.242 115 L C 1.170 178.046 176.870 0.010 0.000 1.103 115 L CA 0.259 55.106 54.840 0.012 0.000 0.906 115 L CB -0.137 41.932 42.059 0.016 0.000 1.228 115 L HN 0.305 nan 8.230 nan 0.000 0.517 116 D N 0.145 120.550 120.400 0.007 0.000 2.340 116 D HA 0.029 4.660 4.640 -0.015 0.000 0.220 116 D C 1.461 177.763 176.300 0.003 0.000 1.039 116 D CA 0.653 54.656 54.000 0.005 0.000 0.866 116 D CB 0.078 40.879 40.800 0.002 0.000 0.913 116 D HN 0.168 nan 8.370 nan 0.000 0.523 117 G N 1.212 110.015 108.800 0.004 0.000 2.203 117 G HA2 -0.384 3.567 3.960 -0.015 0.000 0.263 117 G HA3 -0.384 3.567 3.960 -0.015 0.000 0.263 117 G C 0.640 175.541 174.900 0.002 0.000 1.012 117 G CA 0.137 45.239 45.100 0.004 0.000 0.749 117 G HN 0.461 nan 8.290 nan 0.000 0.512 118 R N 0.167 120.668 120.500 0.001 0.000 2.978 118 R HA 0.461 4.792 4.340 -0.015 0.000 0.298 118 R C 1.374 177.674 176.300 -0.001 0.000 1.296 118 R CA 0.546 56.646 56.100 -0.001 0.000 1.181 118 R CB -0.153 30.145 30.300 -0.003 0.000 1.348 118 R HN 1.315 nan 8.270 nan 0.000 0.585 119 G N 1.451 110.252 108.800 0.001 0.000 2.500 119 G HA2 -0.189 3.762 3.960 -0.015 0.000 0.209 119 G HA3 -0.189 3.762 3.960 -0.015 0.000 0.209 119 G C -2.820 172.081 174.900 0.002 0.000 1.283 119 G CA -1.198 43.903 45.100 0.002 0.000 0.960 119 G HN 0.118 nan 8.290 nan 0.000 0.528 120 P HA 0.693 nan 4.420 nan 0.000 0.280 120 P C -0.470 176.826 177.300 -0.005 0.000 1.272 120 P CA -0.734 62.368 63.100 0.003 0.000 0.819 120 P CB 0.734 32.438 31.700 0.007 0.000 1.122 121 I N 1.444 122.007 120.570 -0.012 0.000 2.297 121 I HA 0.081 4.242 4.170 -0.015 0.000 0.291 121 I C 0.600 176.694 176.117 -0.039 0.000 1.033 121 I CA 0.047 61.327 61.300 -0.033 0.000 1.253 121 I CB 0.280 38.247 38.000 -0.055 0.000 1.396 121 I HN 0.107 nan 8.210 nan 0.000 0.476 122 E N 5.208 125.387 120.200 -0.034 0.000 1.852 122 E HA 0.157 4.499 4.350 -0.015 0.000 0.276 122 E C -0.035 176.532 176.600 -0.054 0.000 1.163 122 E CA -0.024 56.359 56.400 -0.028 0.000 1.117 122 E CB 0.429 30.120 29.700 -0.014 0.000 1.124 122 E HN 0.466 nan 8.360 nan 0.000 0.458 123 T N -0.697 113.805 114.554 -0.088 0.000 2.896 123 T HA 0.585 4.926 4.350 -0.015 0.000 0.297 123 T C -0.231 174.398 174.700 -0.117 0.000 1.108 123 T CA -0.164 61.852 62.100 -0.140 0.000 1.004 123 T CB 1.546 70.255 68.868 -0.265 0.000 1.159 123 T HN 0.172 nan 8.240 nan 0.000 0.499 124 A N 1.977 124.745 122.820 -0.086 0.000 2.508 124 A HA 0.477 4.788 4.320 -0.015 0.000 0.250 124 A C 0.295 177.915 177.584 0.060 0.000 1.208 124 A CA -0.146 51.921 52.037 0.050 0.000 0.960 124 A CB 0.031 19.073 19.000 0.071 0.000 1.099 124 A HN 0.704 nan 8.150 nan 0.000 0.542 125 E N -0.084 120.024 120.200 -0.153 0.000 2.133 125 E HA 0.561 4.902 4.350 -0.015 0.000 0.274 125 E C -1.451 174.961 176.600 -0.313 0.000 0.930 125 E CA -0.355 55.985 56.400 -0.100 0.000 0.770 125 E CB 0.688 30.347 29.700 -0.069 0.000 1.104 125 E HN 0.403 nan 8.360 nan 0.000 0.403 126 Y N 2.120 122.390 120.300 -0.051 0.000 2.650 126 Y HA 0.637 5.179 4.550 -0.015 0.000 0.331 126 Y C 0.218 176.104 175.900 -0.023 0.000 1.082 126 Y CA -0.925 57.144 58.100 -0.053 0.000 1.171 126 Y CB 1.746 40.183 38.460 -0.038 0.000 1.326 126 Y HN 0.350 nan 8.280 nan 0.000 0.513 127 R N 0.355 120.946 120.500 0.151 0.000 2.643 127 R HA 0.382 4.713 4.340 -0.015 0.000 0.269 127 R C -3.175 173.172 176.300 0.078 0.000 1.037 127 R CA -2.080 54.077 56.100 0.094 0.000 0.894 127 R CB 2.358 32.703 30.300 0.075 0.000 1.238 127 R HN 0.292 nan 8.270 nan 0.000 0.459 128 P HA 0.150 nan 4.420 nan 0.000 0.275 128 P C 0.720 178.035 177.300 0.024 0.000 1.227 128 P CA -0.327 62.788 63.100 0.025 0.000 0.781 128 P CB 0.462 32.166 31.700 0.007 0.000 0.906 129 I N -0.782 119.790 120.570 0.003 0.000 2.761 129 I HA 0.078 4.239 4.170 -0.015 0.000 0.261 129 I C 0.085 176.184 176.117 -0.030 0.000 1.198 129 I CA 1.223 62.528 61.300 0.009 0.000 1.482 129 I CB -0.070 37.925 38.000 -0.008 0.000 1.100 129 I HN 0.101 nan 8.210 nan 0.000 0.445 130 E N 2.925 123.074 120.200 -0.085 0.000 2.133 130 E HA 0.423 4.764 4.350 -0.015 0.000 0.274 130 E C -0.680 175.899 176.600 -0.036 0.000 0.930 130 E CA -0.139 56.194 56.400 -0.112 0.000 0.770 130 E CB 1.785 31.378 29.700 -0.177 0.000 1.104 130 E HN 0.498 nan 8.360 nan 0.000 0.403 131 S N 2.141 117.841 115.700 0.000 0.000 2.596 131 S HA 0.687 5.148 4.470 -0.015 0.000 0.270 131 S C -2.905 171.717 174.600 0.037 0.000 1.155 131 S CA -1.546 56.665 58.200 0.018 0.000 0.827 131 S CB 1.531 64.751 63.200 0.032 0.000 1.130 131 S HN 0.038 nan 8.310 nan 0.000 0.467 132 P HA 0.426 nan 4.420 nan 0.000 0.268 132 P C -0.649 176.702 177.300 0.085 0.000 1.208 132 P CA -0.151 62.978 63.100 0.048 0.000 0.777 132 P CB 0.214 31.930 31.700 0.026 0.000 0.875 133 A N 3.752 126.626 122.820 0.090 0.000 2.302 133 A HA 0.530 4.842 4.320 -0.015 0.000 0.285 133 A C -2.155 175.500 177.584 0.118 0.000 1.105 133 A CA -1.481 50.624 52.037 0.113 0.000 0.816 133 A CB -0.986 18.065 19.000 0.085 0.000 1.067 133 A HN 0.417 nan 8.150 nan 0.000 0.489 134 P HA 0.166 nan 4.420 nan 0.000 0.261 134 P C 0.651 178.006 177.300 0.092 0.000 1.183 134 P CA 0.683 63.869 63.100 0.142 0.000 0.761 134 P CB 0.370 32.161 31.700 0.152 0.000 0.785 135 G N 1.649 110.494 108.800 0.074 0.000 2.716 135 G HA2 0.138 4.089 3.960 -0.015 0.000 0.251 135 G HA3 0.138 4.089 3.960 -0.015 0.000 0.251 135 G C 1.254 176.187 174.900 0.055 0.000 1.224 135 G CA -0.173 44.962 45.100 0.057 0.000 0.891 135 G HN 0.450 nan 8.290 nan 0.000 0.561 136 V N -1.505 118.437 119.914 0.047 0.000 3.078 136 V HA -0.007 4.104 4.120 -0.015 0.000 0.265 136 V C 1.755 177.873 176.094 0.041 0.000 1.122 136 V CA 1.463 63.789 62.300 0.044 0.000 1.141 136 V CB -0.411 31.435 31.823 0.039 0.000 0.735 136 V HN 0.516 nan 8.190 nan 0.000 0.498 137 M N -0.141 119.483 119.600 0.040 0.000 2.382 137 M HA 0.266 4.737 4.480 -0.015 0.000 0.247 137 M C 0.834 177.160 176.300 0.043 0.000 1.104 137 M CA 0.411 55.733 55.300 0.037 0.000 1.030 137 M CB -0.233 32.386 32.600 0.030 0.000 1.424 137 M HN 0.346 nan 8.290 nan 0.000 0.486 138 D N 1.182 121.614 120.400 0.054 0.000 2.339 138 D HA 0.130 4.761 4.640 -0.015 0.000 0.217 138 D C 0.420 176.762 176.300 0.071 0.000 1.050 138 D CA 0.331 54.372 54.000 0.068 0.000 0.856 138 D CB 0.614 41.468 40.800 0.090 0.000 0.922 138 D HN 0.302 nan 8.370 nan 0.000 0.518 139 R N 0.155 120.691 120.500 0.059 0.000 2.892 139 R HA 0.587 4.918 4.340 -0.015 0.000 0.265 139 R C -0.039 176.293 176.300 0.054 0.000 1.025 139 R CA -0.868 55.266 56.100 0.057 0.000 0.982 139 R CB 2.123 32.453 30.300 0.051 0.000 1.185 139 R HN -0.137 nan 8.270 nan 0.000 0.484 140 K N -0.637 119.799 120.400 0.060 0.000 2.477 140 K HA 0.437 4.748 4.320 -0.015 0.000 0.255 140 K C -1.105 175.542 176.600 0.079 0.000 0.952 140 K CA -0.752 55.575 56.287 0.067 0.000 0.826 140 K CB 2.056 34.603 32.500 0.078 0.000 1.331 140 K HN 0.431 nan 8.250 nan 0.000 0.437 141 S N 1.258 117.006 115.700 0.078 0.000 2.552 141 S HA 0.027 4.489 4.470 -0.015 0.000 0.289 141 S C 0.167 174.835 174.600 0.113 0.000 1.304 141 S CA -0.744 57.502 58.200 0.077 0.000 1.063 141 S CB 0.591 63.828 63.200 0.062 0.000 0.848 141 S HN 0.392 nan 8.310 nan 0.000 0.499 142 V N 5.300 125.241 119.914 0.045 0.000 2.557 142 V HA -0.004 4.107 4.120 -0.015 0.000 0.301 142 V C 1.483 177.592 176.094 0.024 0.000 1.026 142 V CA 0.811 63.099 62.300 -0.019 0.000 1.137 142 V CB -0.346 31.449 31.823 -0.047 0.000 0.917 142 V HN 1.104 nan 8.190 nan 0.000 0.484 143 H N 2.379 121.426 119.070 -0.037 0.000 3.899 143 H HA 0.287 4.834 4.556 -0.015 0.000 0.260 143 H C 0.056 175.358 175.328 -0.044 0.000 1.122 143 H CA -0.423 55.606 56.048 -0.032 0.000 1.165 143 H CB 0.793 30.542 29.762 -0.021 0.000 1.503 143 H HN 0.642 nan 8.280 nan 0.000 0.671 144 E N 4.052 123.940 120.200 -0.520 0.000 2.174 144 E HA 0.351 4.693 4.350 -0.015 0.000 0.282 144 E C -2.786 173.690 176.600 -0.206 0.000 0.992 144 E CA -2.236 53.974 56.400 -0.317 0.000 0.803 144 E CB 1.731 31.169 29.700 -0.437 0.000 1.090 144 E HN 0.189 nan 8.360 nan 0.000 0.396 145 P HA 0.034 nan 4.420 nan 0.000 0.275 145 P C -0.928 176.307 177.300 -0.108 0.000 1.227 145 P CA -0.528 62.516 63.100 -0.093 0.000 0.781 145 P CB 0.475 32.140 31.700 -0.058 0.000 0.906 146 L N 3.882 125.047 121.223 -0.096 0.000 2.321 146 L HA 0.219 4.550 4.340 -0.015 0.000 0.272 146 L C -0.143 176.693 176.870 -0.056 0.000 1.050 146 L CA -0.235 54.553 54.840 -0.086 0.000 0.893 146 L CB 0.017 42.023 42.059 -0.089 0.000 1.272 146 L HN 0.229 nan 8.230 nan 0.000 0.435 147 Q N 2.431 122.200 119.800 -0.050 0.000 2.271 147 Q HA 0.089 4.420 4.340 -0.015 0.000 0.273 147 Q C 1.282 177.267 176.000 -0.025 0.000 1.051 147 Q CA 0.561 56.343 55.803 -0.035 0.000 0.901 147 Q CB 0.788 29.506 28.738 -0.034 0.000 1.174 147 Q HN 0.757 nan 8.270 nan 0.000 0.385 148 T N -1.185 113.359 114.554 -0.017 0.000 3.067 148 T HA 0.104 4.446 4.350 -0.015 0.000 0.261 148 T C 1.318 176.015 174.700 -0.004 0.000 1.110 148 T CA 0.638 62.733 62.100 -0.008 0.000 1.113 148 T CB 0.093 68.958 68.868 -0.005 0.000 0.917 148 T HN 0.815 nan 8.240 nan 0.000 0.499 149 G N 1.360 110.155 108.800 -0.007 0.000 2.234 149 G HA2 -0.227 3.724 3.960 -0.015 0.000 0.260 149 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.260 149 G C 0.056 174.954 174.900 -0.004 0.000 0.987 149 G CA 0.117 45.214 45.100 -0.005 0.000 0.625 149 G HN 0.655 nan 8.290 nan 0.000 0.532 150 I N 1.349 121.915 120.570 -0.005 0.000 2.352 150 I HA 0.248 4.409 4.170 -0.015 0.000 0.290 150 I C 1.648 177.764 176.117 -0.003 0.000 1.036 150 I CA -0.454 60.842 61.300 -0.006 0.000 1.336 150 I CB 1.296 39.291 38.000 -0.008 0.000 1.407 150 I HN 0.030 nan 8.210 nan 0.000 0.497 151 K N 4.514 124.914 120.400 -0.001 0.000 2.020 151 K HA -0.232 4.079 4.320 -0.015 0.000 0.212 151 K C 2.076 178.680 176.600 0.007 0.000 1.050 151 K CA 1.882 58.171 56.287 0.004 0.000 0.929 151 K CB -0.183 32.320 32.500 0.005 0.000 0.714 151 K HN 0.818 nan 8.250 nan 0.000 0.443 152 A N 0.877 123.701 122.820 0.006 0.000 1.978 152 A HA -0.155 4.156 4.320 -0.015 0.000 0.220 152 A C 2.036 179.628 177.584 0.013 0.000 1.170 152 A CA 1.463 53.507 52.037 0.012 0.000 0.636 152 A CB -0.492 18.516 19.000 0.013 0.000 0.810 152 A HN 0.235 nan 8.150 nan 0.000 0.448 153 I N -1.200 119.374 120.570 0.007 0.000 2.628 153 I HA -0.050 4.111 4.170 -0.015 0.000 0.255 153 I C 1.301 177.419 176.117 0.003 0.000 1.119 153 I CA 0.674 61.977 61.300 0.005 0.000 1.448 153 I CB -0.230 37.768 38.000 -0.003 0.000 1.133 153 I HN 0.087 nan 8.210 nan 0.000 0.438 154 D N 0.534 120.934 120.400 0.001 0.000 2.312 154 D HA -0.103 4.528 4.640 -0.015 0.000 0.211 154 D C 2.262 178.564 176.300 0.004 0.000 0.964 154 D CA 1.369 55.368 54.000 -0.002 0.000 0.877 154 D CB 0.107 40.904 40.800 -0.005 0.000 0.924 154 D HN 0.345 nan 8.370 nan 0.000 0.515 155 S N -1.087 114.620 115.700 0.011 0.000 2.452 155 S HA 0.126 4.587 4.470 -0.015 0.000 0.225 155 S C 0.828 175.440 174.600 0.020 0.000 1.057 155 S CA -0.096 58.114 58.200 0.017 0.000 0.949 155 S CB 0.315 63.528 63.200 0.021 0.000 0.836 155 S HN -0.006 nan 8.310 nan 0.000 0.518 156 M N 1.201 120.813 119.600 0.021 0.000 2.456 156 M HA 0.549 5.020 4.480 -0.015 0.000 0.324 156 M C -0.686 175.628 176.300 0.024 0.000 1.124 156 M CA -0.659 54.656 55.300 0.026 0.000 0.959 156 M CB 1.731 34.350 32.600 0.032 0.000 1.692 156 M HN 0.188 nan 8.290 nan 0.000 0.444 157 I N -0.283 120.302 120.570 0.025 0.000 5.965 157 I HA -0.168 3.993 4.170 -0.015 0.000 0.126 157 I C -2.231 173.890 176.117 0.006 0.000 1.819 157 I CA -0.445 60.867 61.300 0.019 0.000 2.039 157 I CB -1.934 36.079 38.000 0.021 0.000 3.417 157 I HN 0.452 nan 8.210 nan 0.000 0.170 158 P HA 0.243 nan 4.420 nan 0.000 0.265 158 P C -0.058 177.233 177.300 -0.014 0.000 1.193 158 P CA 0.628 63.725 63.100 -0.005 0.000 0.765 158 P CB 0.941 32.640 31.700 -0.002 0.000 0.823 159 I N 2.366 122.921 120.570 -0.024 0.000 2.354 159 I HA 0.396 4.557 4.170 -0.015 0.000 0.292 159 I C 1.185 177.269 176.117 -0.055 0.000 0.989 159 I CA -0.420 60.859 61.300 -0.035 0.000 1.188 159 I CB 1.828 39.807 38.000 -0.035 0.000 1.342 159 I HN 0.345 nan 8.210 nan 0.000 0.457 160 G N 5.345 114.106 108.800 -0.066 0.000 2.488 160 G HA2 0.519 4.470 3.960 -0.015 0.000 0.318 160 G HA3 0.519 4.470 3.960 -0.015 0.000 0.318 160 G C -0.443 174.376 174.900 -0.134 0.000 1.188 160 G CA -0.807 44.232 45.100 -0.102 0.000 0.944 160 G HN 0.532 nan 8.290 nan 0.000 0.495 161 R N -0.283 120.093 120.500 -0.206 0.000 2.298 161 R HA 0.452 4.783 4.340 -0.015 0.000 0.310 161 R C 0.900 177.081 176.300 -0.198 0.000 1.068 161 R CA 0.563 56.516 56.100 -0.245 0.000 0.957 161 R CB 1.069 31.112 30.300 -0.428 0.000 1.003 161 R HN 1.091 nan 8.270 nan 0.000 0.454 162 G N 1.662 110.380 108.800 -0.137 0.000 2.176 162 G HA2 -0.285 3.666 3.960 -0.015 0.000 0.232 162 G HA3 -0.285 3.666 3.960 -0.015 0.000 0.232 162 G C 0.079 174.943 174.900 -0.060 0.000 0.986 162 G CA -0.069 44.978 45.100 -0.088 0.000 0.643 162 G HN 0.584 nan 8.290 nan 0.000 0.522 163 Q N -0.211 119.550 119.800 -0.065 0.000 2.227 163 Q HA 0.721 5.052 4.340 -0.015 0.000 0.245 163 Q C -0.124 175.854 176.000 -0.036 0.000 0.926 163 Q CA -0.802 54.974 55.803 -0.044 0.000 0.895 163 Q CB 0.553 29.262 28.738 -0.048 0.000 1.230 163 Q HN 0.260 nan 8.270 nan 0.000 0.450 164 R N 2.209 122.695 120.500 -0.023 0.000 2.275 164 R HA 0.265 4.596 4.340 -0.015 0.000 0.326 164 R C -1.419 174.869 176.300 -0.021 0.000 0.973 164 R CA -0.489 55.600 56.100 -0.018 0.000 0.854 164 R CB 1.343 31.637 30.300 -0.010 0.000 1.156 164 R HN 0.436 nan 8.270 nan 0.000 0.487 165 E N 2.976 123.162 120.200 -0.023 0.000 2.129 165 E HA 0.246 4.588 4.350 -0.015 0.000 0.268 165 E C -1.259 175.324 176.600 -0.029 0.000 0.900 165 E CA -0.939 55.444 56.400 -0.029 0.000 0.755 165 E CB 0.848 30.532 29.700 -0.026 0.000 1.117 165 E HN 0.342 nan 8.360 nan 0.000 0.410 166 L N 5.607 126.792 121.223 -0.065 0.000 2.380 166 L HA 0.436 4.767 4.340 -0.015 0.000 0.273 166 L C -0.942 175.851 176.870 -0.128 0.000 1.138 166 L CA 0.247 55.036 54.840 -0.085 0.000 0.832 166 L CB 0.454 42.429 42.059 -0.141 0.000 1.124 166 L HN 0.677 nan 8.230 nan 0.000 0.454 167 I N 7.057 127.579 120.570 -0.080 0.000 2.382 167 I HA 0.398 4.559 4.170 -0.015 0.000 0.285 167 I C -0.541 175.416 176.117 -0.267 0.000 1.007 167 I CA -0.215 60.961 61.300 -0.207 0.000 1.142 167 I CB 1.392 39.224 38.000 -0.279 0.000 1.289 167 I HN 0.572 nan 8.210 nan 0.000 0.453 168 I N 5.674 126.068 120.570 -0.294 0.000 2.498 168 I HA 0.881 5.043 4.170 -0.015 0.000 0.290 168 I C -0.284 175.752 176.117 -0.135 0.000 1.032 168 I CA 0.018 61.186 61.300 -0.220 0.000 1.073 168 I CB 1.758 39.599 38.000 -0.266 0.000 1.251 168 I HN 0.667 nan 8.210 nan 0.000 0.426 169 G N 5.006 113.752 108.800 -0.089 0.000 2.368 169 G HA2 0.182 4.133 3.960 -0.015 0.000 0.293 169 G HA3 0.182 4.133 3.960 -0.015 0.000 0.293 169 G C -1.815 173.060 174.900 -0.041 0.000 1.467 169 G CA -0.758 44.317 45.100 -0.042 0.000 0.804 169 G HN 0.478 nan 8.290 nan 0.000 0.535 170 D N -0.068 120.320 120.400 -0.020 0.000 2.346 170 D HA 0.174 4.805 4.640 -0.015 0.000 0.236 170 D C 1.106 177.375 176.300 -0.052 0.000 1.259 170 D CA 0.127 54.121 54.000 -0.009 0.000 0.898 170 D CB 0.596 41.410 40.800 0.023 0.000 1.178 170 D HN 0.463 nan 8.370 nan 0.000 0.457 171 R N 0.624 121.113 120.500 -0.019 0.000 2.679 171 R HA -0.071 4.261 4.340 -0.015 0.000 0.268 171 R C -0.053 176.193 176.300 -0.091 0.000 1.044 171 R CA 0.025 56.104 56.100 -0.035 0.000 1.105 171 R CB 0.223 30.531 30.300 0.013 0.000 0.989 171 R HN 0.354 nan 8.270 nan 0.000 0.447 172 Q N 0.893 120.594 119.800 -0.165 0.000 2.453 172 Q HA -0.157 4.174 4.340 -0.015 0.000 0.330 172 Q C 0.044 175.564 176.000 -0.800 0.000 1.417 172 Q CA 1.429 57.028 55.803 -0.341 0.000 0.902 172 Q CB -2.065 26.633 28.738 -0.066 0.000 1.154 172 Q HN 0.935 nan 8.270 nan 0.000 0.395 173 T N -4.793 109.295 114.554 -0.776 0.000 3.111 173 T HA 0.469 4.810 4.350 -0.015 0.000 0.284 173 T C 0.996 175.257 174.700 -0.731 0.000 0.983 173 T CA 0.580 62.101 62.100 -0.966 0.000 0.900 173 T CB 1.070 69.711 68.868 -0.379 0.000 1.132 173 T HN 1.109 nan 8.240 nan 0.000 0.531 174 G N 2.293 110.741 108.800 -0.588 0.000 2.204 174 G HA2 -0.258 3.693 3.960 -0.015 0.000 0.244 174 G HA3 -0.258 3.693 3.960 -0.015 0.000 0.244 174 G C 0.641 175.432 174.900 -0.182 0.000 1.062 174 G CA 0.313 45.272 45.100 -0.235 0.000 0.798 174 G HN 0.539 nan 8.290 nan 0.000 0.496 175 K N -0.594 119.647 120.400 -0.265 0.000 2.002 175 K HA -0.078 4.233 4.320 -0.015 0.000 0.209 175 K C 2.614 179.083 176.600 -0.218 0.000 1.048 175 K CA 1.876 57.896 56.287 -0.446 0.000 0.930 175 K CB -0.396 31.639 32.500 -0.774 0.000 0.714 175 K HN 0.363 nan 8.250 nan 0.000 0.438 176 T N 0.844 115.430 114.554 0.053 0.000 2.720 176 T HA -0.170 4.171 4.350 -0.015 0.000 0.268 176 T C 2.051 176.824 174.700 0.122 0.000 1.037 176 T CA 1.815 64.083 62.100 0.279 0.000 1.144 176 T CB -0.523 68.480 68.868 0.226 0.000 0.864 176 T HN 0.259 nan 8.240 nan 0.000 0.444 177 T N 1.384 115.962 114.554 0.039 0.000 2.803 177 T HA 0.005 4.346 4.350 -0.015 0.000 0.269 177 T C 1.812 176.510 174.700 -0.004 0.000 1.052 177 T CA 0.750 62.853 62.100 0.005 0.000 1.136 177 T CB -0.443 68.387 68.868 -0.063 0.000 0.864 177 T HN 0.349 nan 8.240 nan 0.000 0.467 178 I N 0.472 121.041 120.570 -0.000 0.000 2.406 178 I HA -0.062 4.099 4.170 -0.015 0.000 0.249 178 I C 2.758 178.914 176.117 0.066 0.000 1.122 178 I CA 0.856 62.157 61.300 0.003 0.000 1.431 178 I CB -0.403 37.571 38.000 -0.044 0.000 1.087 178 I HN 0.208 nan 8.210 nan 0.000 0.424 179 A N 1.316 124.237 122.820 0.168 0.000 1.902 179 A HA -0.165 4.146 4.320 -0.015 0.000 0.217 179 A C 2.149 179.762 177.584 0.049 0.000 1.181 179 A CA 1.255 53.403 52.037 0.184 0.000 0.623 179 A CB -0.465 18.735 19.000 0.334 0.000 0.818 179 A HN 0.258 nan 8.150 nan 0.000 0.443 180 I N 0.701 121.276 120.570 0.007 0.000 2.142 180 I HA -0.207 3.954 4.170 -0.015 0.000 0.240 180 I C 1.917 178.027 176.117 -0.012 0.000 1.078 180 I CA 1.711 62.981 61.300 -0.050 0.000 1.343 180 I CB -1.845 36.144 38.000 -0.018 0.000 1.046 180 I HN 0.255 nan 8.210 nan 0.000 0.405 181 D N 0.826 121.244 120.400 0.030 0.000 2.116 181 D HA -0.171 4.460 4.640 -0.015 0.000 0.193 181 D C 2.227 178.534 176.300 0.012 0.000 0.998 181 D CA 1.976 55.985 54.000 0.014 0.000 0.836 181 D CB -0.424 40.374 40.800 -0.004 0.000 0.951 181 D HN 0.258 nan 8.370 nan 0.000 0.449 182 T N 0.507 115.072 114.554 0.018 0.000 2.684 182 T HA -0.119 4.222 4.350 -0.015 0.000 0.267 182 T C 2.173 176.895 174.700 0.037 0.000 1.036 182 T CA 0.728 62.842 62.100 0.022 0.000 1.148 182 T CB -0.335 68.549 68.868 0.027 0.000 0.863 182 T HN 0.140 nan 8.240 nan 0.000 0.436 183 I N 0.487 121.077 120.570 0.033 0.000 2.127 183 I HA -0.164 3.997 4.170 -0.015 0.000 0.241 183 I C 2.325 178.522 176.117 0.134 0.000 1.075 183 I CA 1.371 62.708 61.300 0.062 0.000 1.334 183 I CB -0.370 37.613 38.000 -0.028 0.000 1.040 183 I HN 0.201 nan 8.210 nan 0.000 0.405 184 I N 0.805 121.405 120.570 0.050 0.000 2.185 184 I HA -0.378 3.783 4.170 -0.015 0.000 0.246 184 I C 2.063 178.259 176.117 0.132 0.000 1.088 184 I CA 1.636 62.985 61.300 0.082 0.000 1.347 184 I CB -0.487 37.493 38.000 -0.034 0.000 1.041 184 I HN 0.335 nan 8.210 nan 0.000 0.415 185 N N 0.383 119.127 118.700 0.074 0.000 2.573 185 N HA -0.155 4.576 4.740 -0.015 0.000 0.187 185 N C 1.367 176.885 175.510 0.013 0.000 1.107 185 N CA 0.747 53.821 53.050 0.039 0.000 0.918 185 N CB 0.095 38.592 38.487 0.016 0.000 0.966 185 N HN 0.275 nan 8.380 nan 0.000 0.448 186 Q N -0.267 119.560 119.800 0.046 0.000 2.320 186 Q HA 0.110 4.442 4.340 -0.015 0.000 0.201 186 Q C 1.184 176.944 176.000 -0.400 0.000 0.910 186 Q CA 0.063 55.801 55.803 -0.109 0.000 0.946 186 Q CB 0.242 28.969 28.738 -0.018 0.000 1.062 186 Q HN 0.262 nan 8.270 nan 0.000 0.503 187 K N 0.557 120.847 120.400 -0.183 0.000 2.286 187 K HA -0.112 4.199 4.320 -0.015 0.000 0.203 187 K C 1.720 178.188 176.600 -0.219 0.000 1.045 187 K CA 0.973 57.133 56.287 -0.210 0.000 0.935 187 K CB -0.290 32.232 32.500 0.036 0.000 0.737 187 K HN 0.358 nan 8.250 nan 0.000 0.460 188 G N 0.804 109.501 108.800 -0.170 0.000 2.679 188 G HA2 -0.267 3.684 3.960 -0.015 0.000 0.217 188 G HA3 -0.267 3.684 3.960 -0.015 0.000 0.217 188 G C 0.243 175.029 174.900 -0.190 0.000 1.267 188 G CA 0.889 45.904 45.100 -0.142 0.000 0.799 188 G HN 0.474 nan 8.290 nan 0.000 0.606 189 Q N -0.793 118.860 119.800 -0.245 0.000 2.205 189 Q HA -0.109 4.222 4.340 -0.015 0.000 0.279 189 Q C -0.098 175.790 176.000 -0.187 0.000 1.015 189 Q CA 0.585 56.207 55.803 -0.302 0.000 0.786 189 Q CB -1.677 26.876 28.738 -0.308 0.000 1.057 189 Q HN 0.551 nan 8.270 nan 0.000 0.469 190 D N 0.358 120.677 120.400 -0.135 0.000 2.346 190 D HA 0.086 4.717 4.640 -0.015 0.000 0.206 190 D C 0.406 176.668 176.300 -0.064 0.000 1.001 190 D CA 0.709 54.668 54.000 -0.068 0.000 0.871 190 D CB 0.845 41.648 40.800 0.005 0.000 0.943 190 D HN 0.219 nan 8.370 nan 0.000 0.518 191 V N 0.521 120.369 119.914 -0.110 0.000 2.540 191 V HA 0.480 4.591 4.120 -0.015 0.000 0.302 191 V C -0.621 175.422 176.094 -0.086 0.000 1.035 191 V CA -0.854 61.401 62.300 -0.075 0.000 0.873 191 V CB 1.843 33.644 31.823 -0.036 0.000 0.992 191 V HN -0.125 nan 8.190 nan 0.000 0.428 192 I N 5.862 126.366 120.570 -0.110 0.000 2.385 192 I HA 0.484 4.645 4.170 -0.015 0.000 0.294 192 I C -0.164 175.960 176.117 0.011 0.000 0.988 192 I CA -0.177 61.070 61.300 -0.089 0.000 1.265 192 I CB 1.320 39.045 38.000 -0.459 0.000 1.388 192 I HN 0.624 nan 8.210 nan 0.000 0.480 193 C N 6.722 126.074 119.300 0.087 0.000 2.382 193 C HA 0.567 5.018 4.460 -0.015 0.000 0.327 193 C C -0.036 174.964 174.990 0.017 0.000 1.250 193 C CA -0.710 58.335 59.018 0.045 0.000 1.707 193 C CB 0.814 28.588 27.740 0.057 0.000 2.272 193 C HN 0.442 nan 8.230 nan 0.000 0.506 194 I N 3.129 123.697 120.570 -0.003 0.000 2.405 194 I HA 0.174 4.335 4.170 -0.015 0.000 0.280 194 I C -0.678 175.414 176.117 -0.042 0.000 1.027 194 I CA -0.362 60.930 61.300 -0.015 0.000 1.161 194 I CB 0.159 38.138 38.000 -0.036 0.000 1.300 194 I HN 0.680 nan 8.210 nan 0.000 0.463 195 Y N 6.874 127.099 120.300 -0.126 0.000 2.452 195 Y HA 0.378 4.919 4.550 -0.015 0.000 0.348 195 Y C -0.362 175.462 175.900 -0.126 0.000 0.985 195 Y CA -0.464 57.546 58.100 -0.150 0.000 1.214 195 Y CB 0.904 39.293 38.460 -0.119 0.000 1.136 195 Y HN 0.321 nan 8.280 nan 0.000 0.523 196 V N 6.882 126.441 119.914 -0.592 0.000 2.333 196 V HA 0.556 4.667 4.120 -0.015 0.000 0.274 196 V C 0.079 175.752 176.094 -0.702 0.000 1.028 196 V CA -0.641 61.373 62.300 -0.477 0.000 0.851 196 V CB 0.614 32.323 31.823 -0.189 0.000 1.000 196 V HN 0.919 nan 8.190 nan 0.000 0.456 197 A N 6.915 129.376 122.820 -0.597 0.000 2.294 197 A HA 0.775 5.086 4.320 -0.015 0.000 0.316 197 A C -0.484 176.994 177.584 -0.178 0.000 1.359 197 A CA -0.317 51.458 52.037 -0.437 0.000 0.956 197 A CB -0.120 18.735 19.000 -0.242 0.000 1.155 197 A HN 0.754 nan 8.150 nan 0.000 0.544 198 I N 2.413 122.904 120.570 -0.131 0.000 2.306 198 I HA 0.483 4.644 4.170 -0.015 0.000 0.288 198 I C 1.246 177.367 176.117 0.006 0.000 1.036 198 I CA 0.609 61.881 61.300 -0.047 0.000 1.221 198 I CB 1.321 39.296 38.000 -0.041 0.000 1.385 198 I HN 0.928 nan 8.210 nan 0.000 0.472 199 G N 3.474 112.289 108.800 0.025 0.000 2.160 199 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.251 199 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.251 199 G C 0.320 175.252 174.900 0.052 0.000 1.008 199 G CA -0.340 44.789 45.100 0.048 0.000 0.724 199 G HN 0.490 nan 8.290 nan 0.000 0.514 200 Q N 0.053 119.882 119.800 0.047 0.000 2.317 200 Q HA 0.362 4.694 4.340 -0.015 0.000 0.229 200 Q C 0.770 176.807 176.000 0.063 0.000 0.984 200 Q CA -0.179 55.664 55.803 0.067 0.000 0.911 200 Q CB 0.634 29.424 28.738 0.087 0.000 1.217 200 Q HN 0.499 nan 8.270 nan 0.000 0.501 201 K N 1.604 122.044 120.400 0.067 0.000 2.368 201 K HA -0.010 4.301 4.320 -0.015 0.000 0.282 201 K C 1.018 177.655 176.600 0.061 0.000 1.035 201 K CA -0.036 56.287 56.287 0.059 0.000 0.973 201 K CB 0.642 33.176 32.500 0.056 0.000 0.957 201 K HN 0.566 nan 8.250 nan 0.000 0.474 202 Q N 1.732 121.563 119.800 0.052 0.000 2.112 202 Q HA -0.249 4.082 4.340 -0.015 0.000 0.206 202 Q C 1.976 178.006 176.000 0.050 0.000 0.987 202 Q CA 2.478 58.310 55.803 0.049 0.000 0.858 202 Q CB 0.038 28.800 28.738 0.040 0.000 0.905 202 Q HN 0.820 nan 8.270 nan 0.000 0.420 203 S N -1.120 114.608 115.700 0.046 0.000 2.383 203 S HA -0.160 4.301 4.470 -0.015 0.000 0.229 203 S C 1.932 176.561 174.600 0.048 0.000 1.030 203 S CA 1.647 59.872 58.200 0.042 0.000 1.002 203 S CB -0.683 62.541 63.200 0.040 0.000 0.829 203 S HN 0.321 nan 8.310 nan 0.000 0.467 204 T N 2.009 116.599 114.554 0.060 0.000 2.821 204 T HA 0.033 4.374 4.350 -0.015 0.000 0.267 204 T C 1.893 176.638 174.700 0.076 0.000 1.046 204 T CA 1.317 63.458 62.100 0.069 0.000 1.139 204 T CB -0.464 68.455 68.868 0.085 0.000 0.871 204 T HN 0.313 nan 8.240 nan 0.000 0.454 205 V N 1.780 121.752 119.914 0.097 0.000 2.307 205 V HA -0.122 3.989 4.120 -0.015 0.000 0.245 205 V C 2.910 179.044 176.094 0.066 0.000 1.045 205 V CA 1.568 63.944 62.300 0.126 0.000 1.024 205 V CB -1.250 30.657 31.823 0.140 0.000 0.651 205 V HN 0.498 nan 8.190 nan 0.000 0.449 206 A N 0.753 123.602 122.820 0.048 0.000 1.948 206 A HA -0.162 4.149 4.320 -0.015 0.000 0.220 206 A C 2.401 179.991 177.584 0.010 0.000 1.177 206 A CA 2.168 54.221 52.037 0.026 0.000 0.636 206 A CB -1.230 17.785 19.000 0.025 0.000 0.815 206 A HN 0.545 nan 8.150 nan 0.000 0.449 207 G N -0.923 107.885 108.800 0.014 0.000 2.402 207 G HA2 -0.062 3.889 3.960 -0.015 0.000 0.216 207 G HA3 -0.062 3.889 3.960 -0.015 0.000 0.216 207 G C 1.505 176.386 174.900 -0.031 0.000 1.162 207 G CA 1.073 46.174 45.100 0.002 0.000 0.777 207 G HN 0.314 nan 8.290 nan 0.000 0.539 208 V N 0.591 120.478 119.914 -0.046 0.000 2.343 208 V HA -0.169 3.942 4.120 -0.015 0.000 0.247 208 V C 3.056 179.065 176.094 -0.142 0.000 1.051 208 V CA 1.517 63.736 62.300 -0.136 0.000 1.036 208 V CB -0.176 31.502 31.823 -0.241 0.000 0.654 208 V HN 0.255 nan 8.190 nan 0.000 0.451 209 V N -0.141 119.727 119.914 -0.076 0.000 2.407 209 V HA -0.234 3.878 4.120 -0.015 0.000 0.248 209 V C 2.482 178.537 176.094 -0.065 0.000 1.055 209 V CA 2.161 64.423 62.300 -0.063 0.000 1.049 209 V CB -0.584 31.226 31.823 -0.021 0.000 0.662 209 V HN 0.593 nan 8.190 nan 0.000 0.455 210 E N 0.609 120.779 120.200 -0.050 0.000 2.107 210 E HA -0.155 4.186 4.350 -0.015 0.000 0.191 210 E C 2.190 178.761 176.600 -0.048 0.000 0.982 210 E CA 1.817 58.194 56.400 -0.040 0.000 0.809 210 E CB -0.461 29.224 29.700 -0.025 0.000 0.756 210 E HN 0.582 nan 8.360 nan 0.000 0.459 211 T N 1.055 115.562 114.554 -0.079 0.000 2.788 211 T HA -0.106 4.236 4.350 -0.015 0.000 0.268 211 T C 1.798 176.459 174.700 -0.065 0.000 1.044 211 T CA 1.194 63.230 62.100 -0.106 0.000 1.139 211 T CB -0.214 68.488 68.868 -0.278 0.000 0.867 211 T HN 0.131 nan 8.240 nan 0.000 0.454 212 L N 0.455 121.606 121.223 -0.120 0.000 2.046 212 L HA -0.070 4.261 4.340 -0.015 0.000 0.208 212 L C 2.921 179.755 176.870 -0.059 0.000 1.077 212 L CA 1.305 56.072 54.840 -0.121 0.000 0.747 212 L CB -0.496 41.461 42.059 -0.171 0.000 0.896 212 L HN 0.202 nan 8.230 nan 0.000 0.432 213 R N 0.405 120.873 120.500 -0.053 0.000 2.080 213 R HA -0.214 4.118 4.340 -0.015 0.000 0.236 213 R C 2.189 178.474 176.300 -0.026 0.000 1.137 213 R CA 1.744 57.820 56.100 -0.040 0.000 0.943 213 R CB -0.153 30.124 30.300 -0.038 0.000 0.846 213 R HN 0.428 nan 8.270 nan 0.000 0.431 214 Q N -1.049 118.738 119.800 -0.022 0.000 2.364 214 Q HA -0.116 4.215 4.340 -0.015 0.000 0.207 214 Q C 0.878 176.769 176.000 -0.181 0.000 0.970 214 Q CA 0.868 56.620 55.803 -0.086 0.000 0.888 214 Q CB 0.157 28.837 28.738 -0.097 0.000 0.951 214 Q HN 0.590 nan 8.270 nan 0.000 0.469 215 H N -0.688 118.338 119.070 -0.075 0.000 2.542 215 H HA 0.045 4.592 4.556 -0.015 0.000 0.283 215 H C -0.168 175.149 175.328 -0.018 0.000 1.059 215 H CA 0.057 56.077 56.048 -0.047 0.000 1.162 215 H CB 0.685 30.410 29.762 -0.062 0.000 1.539 215 H HN 0.196 nan 8.280 nan 0.000 0.543 216 D N 0.451 120.879 120.400 0.048 0.000 3.012 216 D HA -0.186 4.445 4.640 -0.015 0.000 0.222 216 D C 0.981 177.327 176.300 0.076 0.000 1.167 216 D CA 0.770 54.796 54.000 0.044 0.000 0.854 216 D CB -1.034 39.795 40.800 0.049 0.000 1.107 216 D HN 0.522 nan 8.370 nan 0.000 0.421 217 A N -0.758 122.062 122.820 0.001 0.000 2.387 217 A HA 0.346 4.657 4.320 -0.015 0.000 0.234 217 A C 1.685 178.923 177.584 -0.576 0.000 1.253 217 A CA 0.259 52.180 52.037 -0.193 0.000 0.894 217 A CB 0.120 19.050 19.000 -0.117 0.000 0.963 217 A HN 0.277 nan 8.150 nan 0.000 0.508 218 L N -0.825 120.225 121.223 -0.289 0.000 2.529 218 L HA 0.166 4.497 4.340 -0.015 0.000 0.223 218 L C 0.887 177.633 176.870 -0.208 0.000 1.113 218 L CA 1.200 55.881 54.840 -0.265 0.000 0.861 218 L CB -0.136 41.840 42.059 -0.138 0.000 1.012 218 L HN 0.209 nan 8.230 nan 0.000 0.461 219 D N -0.291 120.035 120.400 -0.124 0.000 2.178 219 D HA -0.225 4.406 4.640 -0.015 0.000 0.201 219 D C 1.090 177.416 176.300 0.044 0.000 0.980 219 D CA 1.889 55.892 54.000 0.005 0.000 0.842 219 D CB -0.227 40.630 40.800 0.095 0.000 0.948 219 D HN 0.705 nan 8.370 nan 0.000 0.472 220 Y N -1.414 118.866 120.300 -0.035 0.000 2.681 220 Y HA 0.548 5.089 4.550 -0.015 0.000 0.267 220 Y C -0.343 175.526 175.900 -0.052 0.000 1.166 220 Y CA -0.723 57.341 58.100 -0.059 0.000 1.209 220 Y CB -0.079 38.334 38.460 -0.078 0.000 1.161 220 Y HN -0.380 nan 8.280 nan 0.000 0.534 221 T N 2.549 116.969 114.554 -0.223 0.000 2.848 221 T HA 0.528 4.869 4.350 -0.015 0.000 0.285 221 T C -0.535 174.126 174.700 -0.063 0.000 0.995 221 T CA -0.443 61.553 62.100 -0.174 0.000 0.970 221 T CB 1.647 70.339 68.868 -0.293 0.000 0.976 221 T HN 0.167 nan 8.240 nan 0.000 0.441 222 I N 2.628 123.196 120.570 -0.003 0.000 2.353 222 I HA 0.437 4.598 4.170 -0.015 0.000 0.293 222 I C -0.332 175.798 176.117 0.022 0.000 0.992 222 I CA -0.926 60.385 61.300 0.019 0.000 1.268 222 I CB 1.537 39.568 38.000 0.050 0.000 1.387 222 I HN 0.248 nan 8.210 nan 0.000 0.478 223 V N 7.345 127.274 119.914 0.024 0.000 2.334 223 V HA 0.277 4.388 4.120 -0.015 0.000 0.281 223 V C -0.021 176.078 176.094 0.008 0.000 1.016 223 V CA -0.641 61.690 62.300 0.050 0.000 0.832 223 V CB 1.515 33.392 31.823 0.090 0.000 0.999 223 V HN 0.391 nan 8.190 nan 0.000 0.439 224 V N 4.328 124.221 119.914 -0.035 0.000 2.383 224 V HA 0.585 4.697 4.120 -0.015 0.000 0.275 224 V C 0.308 176.357 176.094 -0.075 0.000 1.036 224 V CA -0.105 62.167 62.300 -0.046 0.000 0.889 224 V CB 1.612 33.406 31.823 -0.048 0.000 0.985 224 V HN 0.901 nan 8.190 nan 0.000 0.459 225 T N 3.723 118.255 114.554 -0.037 0.000 2.921 225 T HA 0.728 5.069 4.350 -0.015 0.000 0.297 225 T C -0.714 173.981 174.700 -0.008 0.000 1.013 225 T CA -0.087 61.993 62.100 -0.033 0.000 0.990 225 T CB 1.432 70.301 68.868 0.002 0.000 1.023 225 T HN 0.996 nan 8.240 nan 0.000 0.447 226 A N 3.882 126.698 122.820 -0.008 0.000 2.646 226 A HA 0.647 4.958 4.320 -0.015 0.000 0.312 226 A C 0.528 178.128 177.584 0.027 0.000 1.245 226 A CA -0.467 51.581 52.037 0.019 0.000 0.755 226 A CB 0.256 19.272 19.000 0.027 0.000 1.132 226 A HN 1.186 nan 8.150 nan 0.000 0.458 227 S N 1.445 117.165 115.700 0.034 0.000 2.612 227 S HA 0.405 4.866 4.470 -0.015 0.000 0.253 227 S C 1.560 176.189 174.600 0.048 0.000 1.346 227 S CA 0.230 58.454 58.200 0.040 0.000 0.976 227 S CB 0.591 63.817 63.200 0.042 0.000 0.949 227 S HN 1.739 nan 8.310 nan 0.000 0.584 228 A N 0.867 123.717 122.820 0.050 0.000 2.076 228 A HA -0.037 4.274 4.320 -0.015 0.000 0.220 228 A C 2.290 179.908 177.584 0.056 0.000 1.160 228 A CA 1.905 53.974 52.037 0.054 0.000 0.653 228 A CB -1.376 17.656 19.000 0.052 0.000 0.801 228 A HN 1.218 nan 8.150 nan 0.000 0.455 229 S N -0.866 114.867 115.700 0.055 0.000 2.503 229 S HA 0.110 4.571 4.470 -0.015 0.000 0.215 229 S C 0.510 175.155 174.600 0.074 0.000 1.003 229 S CA -0.334 57.902 58.200 0.060 0.000 0.910 229 S CB 0.010 63.241 63.200 0.051 0.000 0.790 229 S HN 0.449 nan 8.310 nan 0.000 0.514 230 E N 2.974 123.217 120.200 0.070 0.000 2.422 230 E HA 0.268 4.609 4.350 -0.015 0.000 0.260 230 E C -2.515 174.142 176.600 0.095 0.000 1.108 230 E CA -2.025 54.424 56.400 0.081 0.000 0.943 230 E CB -0.440 29.301 29.700 0.069 0.000 0.961 230 E HN 0.167 nan 8.360 nan 0.000 0.443 231 P HA -0.047 nan 4.420 nan 0.000 0.264 231 P C 0.194 177.545 177.300 0.086 0.000 1.183 231 P CA 0.395 63.554 63.100 0.099 0.000 0.763 231 P CB 0.532 32.302 31.700 0.117 0.000 0.807 232 A N 6.264 129.122 122.820 0.062 0.000 1.948 232 A HA -0.139 4.172 4.320 -0.015 0.000 0.220 232 A C -0.477 177.199 177.584 0.152 0.000 1.177 232 A CA 1.842 53.931 52.037 0.086 0.000 0.636 232 A CB -2.277 16.748 19.000 0.043 0.000 0.815 232 A HN 0.484 nan 8.150 nan 0.000 0.449 233 P HA -0.084 nan 4.420 nan 0.000 0.221 233 P C 1.392 178.837 177.300 0.241 0.000 1.150 233 P CA 0.473 63.725 63.100 0.253 0.000 0.800 233 P CB 0.028 31.838 31.700 0.184 0.000 0.787 234 L N -1.427 119.890 121.223 0.157 0.000 2.072 234 L HA -0.064 4.267 4.340 -0.015 0.000 0.205 234 L C 2.054 178.989 176.870 0.108 0.000 1.079 234 L CA 1.663 56.571 54.840 0.114 0.000 0.752 234 L CB -1.466 40.649 42.059 0.092 0.000 0.906 234 L HN -0.117 nan 8.230 nan 0.000 0.436 235 L N -1.950 119.351 121.223 0.130 0.000 2.056 235 L HA -0.243 4.088 4.340 -0.015 0.000 0.207 235 L C 2.354 179.325 176.870 0.168 0.000 1.078 235 L CA 1.505 56.417 54.840 0.119 0.000 0.749 235 L CB -1.112 41.019 42.059 0.120 0.000 0.901 235 L HN 0.318 nan 8.230 nan 0.000 0.433 236 Y N 0.216 120.580 120.300 0.107 0.000 2.114 236 Y HA -0.263 4.278 4.550 -0.015 0.000 0.282 236 Y C 2.135 178.148 175.900 0.189 0.000 1.165 236 Y CA 1.630 59.826 58.100 0.159 0.000 1.148 236 Y CB -0.434 38.150 38.460 0.206 0.000 0.972 236 Y HN 0.093 nan 8.280 nan 0.000 0.504 237 L N -0.543 120.634 121.223 -0.077 0.000 2.240 237 L HA -0.018 4.313 4.340 -0.015 0.000 0.211 237 L C 2.781 179.632 176.870 -0.031 0.000 1.106 237 L CA 0.658 55.417 54.840 -0.134 0.000 0.793 237 L CB -1.158 40.843 42.059 -0.098 0.000 0.927 237 L HN 0.275 nan 8.230 nan 0.000 0.446 238 A N 1.554 124.355 122.820 -0.032 0.000 1.894 238 A HA -0.227 4.084 4.320 -0.015 0.000 0.220 238 A C -0.018 177.509 177.584 -0.095 0.000 1.237 238 A CA 2.459 54.467 52.037 -0.049 0.000 0.660 238 A CB -2.055 16.918 19.000 -0.045 0.000 0.835 238 A HN 0.293 nan 8.150 nan 0.000 0.461 239 P HA -0.131 nan 4.420 nan 0.000 0.217 239 P C 0.967 178.054 177.300 -0.355 0.000 1.150 239 P CA 1.336 64.206 63.100 -0.385 0.000 0.832 239 P CB -0.256 30.892 31.700 -0.920 0.000 0.787 240 Y N -0.221 119.962 120.300 -0.196 0.000 2.274 240 Y HA -0.122 4.419 4.550 -0.015 0.000 0.290 240 Y C 2.561 178.416 175.900 -0.074 0.000 1.145 240 Y CA 0.897 58.903 58.100 -0.156 0.000 1.203 240 Y CB -1.228 37.092 38.460 -0.233 0.000 0.984 240 Y HN -0.070 nan 8.280 nan 0.000 0.533 241 A N 0.431 123.287 122.820 0.060 0.000 1.841 241 A HA -0.084 4.227 4.320 -0.015 0.000 0.214 241 A C 2.587 180.194 177.584 0.038 0.000 1.195 241 A CA 1.662 53.722 52.037 0.039 0.000 0.611 241 A CB -1.529 17.480 19.000 0.016 0.000 0.835 241 A HN 0.437 nan 8.150 nan 0.000 0.443 242 G N -1.030 107.793 108.800 0.039 0.000 2.475 242 G HA2 -0.337 3.614 3.960 -0.015 0.000 0.220 242 G HA3 -0.337 3.614 3.960 -0.015 0.000 0.220 242 G C 1.767 176.712 174.900 0.075 0.000 1.125 242 G CA 1.433 46.559 45.100 0.043 0.000 0.755 242 G HN 0.679 nan 8.290 nan 0.000 0.565 243 C N 0.696 120.078 119.300 0.136 0.000 2.466 243 C HA 0.348 4.799 4.460 -0.015 0.000 0.278 243 C C 3.402 178.451 174.990 0.098 0.000 1.288 243 C CA 1.425 60.528 59.018 0.141 0.000 1.722 243 C CB -1.043 26.788 27.740 0.151 0.000 2.017 243 C HN 0.539 nan 8.230 nan 0.000 0.488 244 A N 0.402 123.276 122.820 0.089 0.000 1.933 244 A HA -0.142 4.170 4.320 -0.015 0.000 0.218 244 A C 2.220 179.834 177.584 0.050 0.000 1.175 244 A CA 2.085 54.170 52.037 0.081 0.000 0.628 244 A CB -0.683 18.356 19.000 0.065 0.000 0.814 244 A HN 0.685 nan 8.150 nan 0.000 0.444 245 M N -0.694 118.920 119.600 0.023 0.000 2.159 245 M HA -0.086 4.386 4.480 -0.015 0.000 0.263 245 M C 2.194 178.525 176.300 0.052 0.000 1.063 245 M CA 1.391 56.681 55.300 -0.017 0.000 1.110 245 M CB -0.350 32.253 32.600 0.004 0.000 1.374 245 M HN 0.503 nan 8.290 nan 0.000 0.411 246 G N -0.502 108.364 108.800 0.110 0.000 2.430 246 G HA2 -0.126 3.825 3.960 -0.015 0.000 0.216 246 G HA3 -0.126 3.825 3.960 -0.015 0.000 0.216 246 G C 1.358 176.329 174.900 0.120 0.000 1.146 246 G CA 0.317 45.523 45.100 0.176 0.000 0.793 246 G HN 0.446 nan 8.290 nan 0.000 0.537 247 E N -0.511 119.729 120.200 0.066 0.000 2.150 247 E HA -0.129 4.213 4.350 -0.015 0.000 0.193 247 E C 1.940 178.592 176.600 0.085 0.000 0.985 247 E CA 0.582 56.995 56.400 0.022 0.000 0.814 247 E CB -0.220 29.581 29.700 0.170 0.000 0.752 247 E HN 0.598 nan 8.360 nan 0.000 0.466 248 Y N 0.371 120.619 120.300 -0.088 0.000 2.193 248 Y HA -0.272 4.270 4.550 -0.015 0.000 0.285 248 Y C 1.613 177.398 175.900 -0.193 0.000 1.166 248 Y CA 1.654 59.638 58.100 -0.192 0.000 1.181 248 Y CB -0.290 37.899 38.460 -0.451 0.000 0.976 248 Y HN -0.034 nan 8.280 nan 0.000 0.520 249 F N -0.800 119.164 119.950 0.023 0.000 2.219 249 F HA -0.134 4.384 4.527 -0.015 0.000 0.294 249 F C 2.665 178.376 175.800 -0.148 0.000 1.086 249 F CA 0.948 58.892 58.000 -0.092 0.000 1.330 249 F CB -0.384 38.637 39.000 0.035 0.000 1.047 249 F HN 0.089 nan 8.300 nan 0.000 0.495 250 M N -0.279 119.329 119.600 0.014 0.000 2.080 250 M HA -0.288 4.184 4.480 -0.015 0.000 0.260 250 M C 1.602 177.790 176.300 -0.187 0.000 1.068 250 M CA 2.108 57.320 55.300 -0.147 0.000 1.109 250 M CB -0.540 31.860 32.600 -0.333 0.000 1.342 250 M HN 0.204 nan 8.290 nan 0.000 0.405 251 Y N -0.258 120.025 120.300 -0.029 0.000 2.578 251 Y HA -0.039 4.503 4.550 -0.015 0.000 0.297 251 Y C 2.186 178.021 175.900 -0.108 0.000 1.176 251 Y CA 0.440 58.507 58.100 -0.056 0.000 1.315 251 Y CB -0.054 38.375 38.460 -0.051 0.000 1.031 251 Y HN 0.309 nan 8.280 nan 0.000 0.524 252 K N -0.595 119.779 120.400 -0.042 0.000 2.352 252 K HA 0.165 4.476 4.320 -0.015 0.000 0.194 252 K C 1.400 177.955 176.600 -0.076 0.000 1.038 252 K CA 0.787 57.000 56.287 -0.124 0.000 1.023 252 K CB 0.367 32.714 32.500 -0.254 0.000 0.840 252 K HN 0.307 nan 8.250 nan 0.000 0.519 253 G N 1.321 110.080 108.800 -0.068 0.000 2.201 253 G HA2 -0.212 3.739 3.960 -0.015 0.000 0.212 253 G HA3 -0.212 3.739 3.960 -0.015 0.000 0.212 253 G C -0.100 174.666 174.900 -0.223 0.000 0.994 253 G CA -0.040 44.998 45.100 -0.103 0.000 0.644 253 G HN 0.209 nan 8.290 nan 0.000 0.508 254 K N -0.127 120.166 120.400 -0.178 0.000 2.318 254 K HA 0.587 4.899 4.320 -0.015 0.000 0.243 254 K C -0.475 175.944 176.600 -0.301 0.000 1.047 254 K CA -0.547 55.581 56.287 -0.265 0.000 0.937 254 K CB 0.389 32.832 32.500 -0.096 0.000 1.225 254 K HN 0.265 nan 8.250 nan 0.000 0.506 255 H N -0.783 118.248 119.070 -0.064 0.000 2.658 255 H HA 0.460 5.008 4.556 -0.015 0.000 0.337 255 H C -1.017 174.261 175.328 -0.084 0.000 1.009 255 H CA -0.744 55.261 56.048 -0.072 0.000 1.231 255 H CB 1.696 31.406 29.762 -0.087 0.000 1.508 255 H HN 0.676 nan 8.280 nan 0.000 0.517 256 A N 3.067 125.942 122.820 0.092 0.000 2.374 256 A HA 0.602 4.913 4.320 -0.015 0.000 0.317 256 A C -1.183 176.404 177.584 0.004 0.000 1.094 256 A CA -0.699 51.365 52.037 0.045 0.000 0.765 256 A CB 1.548 20.636 19.000 0.145 0.000 1.268 256 A HN 0.466 nan 8.150 nan 0.000 0.438 257 L N 2.625 123.839 121.223 -0.015 0.000 2.343 257 L HA 0.726 5.057 4.340 -0.015 0.000 0.278 257 L C -1.099 175.715 176.870 -0.093 0.000 0.996 257 L CA -0.517 54.291 54.840 -0.054 0.000 0.831 257 L CB 1.588 43.624 42.059 -0.038 0.000 1.232 257 L HN 0.624 nan 8.230 nan 0.000 0.413 258 V N 6.477 126.279 119.914 -0.187 0.000 2.459 258 V HA 0.686 4.797 4.120 -0.015 0.000 0.295 258 V C -0.992 174.781 176.094 -0.535 0.000 1.029 258 V CA -0.371 61.718 62.300 -0.351 0.000 0.874 258 V CB 2.083 33.641 31.823 -0.440 0.000 0.985 258 V HN 0.576 nan 8.190 nan 0.000 0.438 259 V N 7.791 127.396 119.914 -0.515 0.000 2.409 259 V HA 0.442 4.553 4.120 -0.015 0.000 0.291 259 V C -0.989 174.672 176.094 -0.722 0.000 1.020 259 V CA -0.505 61.471 62.300 -0.541 0.000 0.848 259 V CB 1.421 33.080 31.823 -0.272 0.000 0.990 259 V HN 0.845 nan 8.190 nan 0.000 0.430 260 Y N 2.500 122.521 120.300 -0.466 0.000 2.595 260 Y HA 0.288 4.829 4.550 -0.015 0.000 0.336 260 Y C 0.738 176.252 175.900 -0.643 0.000 0.996 260 Y CA -0.658 57.158 58.100 -0.473 0.000 1.260 260 Y CB 0.685 38.939 38.460 -0.344 0.000 1.108 260 Y HN 0.554 nan 8.280 nan 0.000 0.509 261 D N 5.208 125.241 120.400 -0.613 0.000 2.398 261 D HA -0.021 4.610 4.640 -0.015 0.000 0.250 261 D C -0.524 175.696 176.300 -0.134 0.000 1.287 261 D CA 0.807 54.476 54.000 -0.552 0.000 0.992 261 D CB -0.107 40.484 40.800 -0.348 0.000 1.071 261 D HN 0.668 nan 8.370 nan 0.000 0.514 262 D N 3.151 123.561 120.400 0.016 0.000 3.826 262 D HA -0.147 4.484 4.640 -0.015 0.000 0.233 262 D C 1.165 177.466 176.300 0.002 0.000 1.047 262 D CA 0.057 54.101 54.000 0.073 0.000 1.052 262 D CB -0.701 40.151 40.800 0.086 0.000 0.840 262 D HN 0.482 nan 8.370 nan 0.000 0.389 263 L N 0.347 121.543 121.223 -0.045 0.000 2.478 263 L HA -0.067 4.264 4.340 -0.015 0.000 0.223 263 L C 2.388 179.257 176.870 -0.003 0.000 1.140 263 L CA 0.596 55.353 54.840 -0.137 0.000 0.842 263 L CB -0.133 41.642 42.059 -0.473 0.000 0.953 263 L HN 0.158 nan 8.230 nan 0.000 0.452 264 S N 0.208 115.923 115.700 0.024 0.000 2.348 264 S HA -0.166 4.295 4.470 -0.015 0.000 0.221 264 S C 1.911 176.584 174.600 0.121 0.000 1.033 264 S CA 1.291 59.537 58.200 0.077 0.000 1.010 264 S CB -0.009 63.237 63.200 0.077 0.000 0.891 264 S HN 0.378 nan 8.310 nan 0.000 0.442 265 K N 0.960 121.422 120.400 0.103 0.000 2.211 265 K HA -0.069 4.243 4.320 -0.015 0.000 0.203 265 K C 2.404 179.083 176.600 0.133 0.000 1.050 265 K CA 0.717 57.072 56.287 0.114 0.000 0.945 265 K CB -0.101 32.450 32.500 0.085 0.000 0.732 265 K HN 0.356 nan 8.250 nan 0.000 0.451 266 Q N 0.758 120.634 119.800 0.126 0.000 2.016 266 Q HA -0.147 4.184 4.340 -0.015 0.000 0.200 266 Q C 2.139 178.271 176.000 0.220 0.000 0.978 266 Q CA 1.489 57.389 55.803 0.161 0.000 0.833 266 Q CB -0.101 28.704 28.738 0.112 0.000 0.895 266 Q HN 0.300 nan 8.270 nan 0.000 0.427 267 A N 1.113 124.059 122.820 0.211 0.000 1.892 267 A HA -0.228 4.083 4.320 -0.015 0.000 0.218 267 A C 2.311 180.115 177.584 0.367 0.000 1.188 267 A CA 2.287 54.419 52.037 0.159 0.000 0.631 267 A CB -1.092 17.887 19.000 -0.035 0.000 0.822 267 A HN 0.563 nan 8.150 nan 0.000 0.447 268 A N -0.382 122.671 122.820 0.387 0.000 1.902 268 A HA 0.142 4.453 4.320 -0.015 0.000 0.217 268 A C 2.537 180.249 177.584 0.214 0.000 1.181 268 A CA 2.277 54.535 52.037 0.369 0.000 0.623 268 A CB -1.103 18.056 19.000 0.265 0.000 0.818 268 A HN 1.185 nan 8.150 nan 0.000 0.443 269 A N -1.445 121.492 122.820 0.195 0.000 1.908 269 A HA -0.168 4.143 4.320 -0.015 0.000 0.218 269 A C 2.160 179.825 177.584 0.136 0.000 1.181 269 A CA 1.822 53.952 52.037 0.155 0.000 0.627 269 A CB -0.853 18.257 19.000 0.184 0.000 0.818 269 A HN 0.747 nan 8.150 nan 0.000 0.445 270 Y N 0.615 120.939 120.300 0.039 0.000 2.181 270 Y HA -0.207 4.334 4.550 -0.015 0.000 0.288 270 Y C 2.494 178.346 175.900 -0.080 0.000 1.146 270 Y CA 2.031 60.057 58.100 -0.123 0.000 1.164 270 Y CB -0.401 37.993 38.460 -0.110 0.000 0.982 270 Y HN 0.383 nan 8.280 nan 0.000 0.515 271 R N 0.583 121.067 120.500 -0.026 0.000 2.092 271 R HA -0.197 4.134 4.340 -0.015 0.000 0.231 271 R C 2.307 178.504 176.300 -0.172 0.000 1.119 271 R CA 1.772 57.810 56.100 -0.103 0.000 0.970 271 R CB -0.480 29.844 30.300 0.041 0.000 0.864 271 R HN 0.575 nan 8.270 nan 0.000 0.440 272 E N 0.459 120.595 120.200 -0.108 0.000 2.031 272 E HA -0.233 4.108 4.350 -0.015 0.000 0.193 272 E C 1.962 178.469 176.600 -0.156 0.000 0.994 272 E CA 1.352 57.688 56.400 -0.107 0.000 0.800 272 E CB -0.172 29.495 29.700 -0.055 0.000 0.752 272 E HN 0.342 nan 8.360 nan 0.000 0.447 273 L N 0.818 121.922 121.223 -0.199 0.000 2.191 273 L HA -0.118 4.213 4.340 -0.015 0.000 0.212 273 L C 2.149 178.850 176.870 -0.281 0.000 1.103 273 L CA 1.600 56.307 54.840 -0.222 0.000 0.769 273 L CB -0.566 41.343 42.059 -0.249 0.000 0.908 273 L HN 0.052 nan 8.230 nan 0.000 0.438 274 S N -0.487 114.978 115.700 -0.392 0.000 2.349 274 S HA -0.093 4.368 4.470 -0.015 0.000 0.216 274 S C 1.546 176.030 174.600 -0.194 0.000 1.033 274 S CA 1.551 59.540 58.200 -0.352 0.000 1.021 274 S CB -0.394 62.560 63.200 -0.410 0.000 0.968 274 S HN 0.464 nan 8.310 nan 0.000 0.426 275 L N 1.773 122.902 121.223 -0.157 0.000 2.688 275 L HA 0.292 4.623 4.340 -0.015 0.000 0.234 275 L C 1.043 177.856 176.870 -0.095 0.000 1.192 275 L CA -0.031 54.745 54.840 -0.107 0.000 0.984 275 L CB -0.124 41.883 42.059 -0.087 0.000 1.232 275 L HN 0.299 nan 8.230 nan 0.000 0.465 276 L N -1.067 120.091 121.223 -0.109 0.000 2.095 276 L HA -0.126 4.205 4.340 -0.015 0.000 0.204 276 L C 1.872 178.697 176.870 -0.075 0.000 1.080 276 L CA 1.032 55.818 54.840 -0.089 0.000 0.759 276 L CB -0.149 41.852 42.059 -0.096 0.000 0.914 276 L HN 0.342 nan 8.230 nan 0.000 0.439 277 L N -0.105 121.066 121.223 -0.086 0.000 2.610 277 L HA 0.004 4.335 4.340 -0.015 0.000 0.232 277 L C 0.509 177.345 176.870 -0.057 0.000 1.149 277 L CA 0.089 54.891 54.840 -0.064 0.000 0.872 277 L CB -0.293 41.724 42.059 -0.070 0.000 0.992 277 L HN 0.319 nan 8.230 nan 0.000 0.447 278 R N -0.254 120.206 120.500 -0.066 0.000 3.531 278 R HA -0.148 4.183 4.340 -0.015 0.000 0.280 278 R C -0.346 175.924 176.300 -0.049 0.000 1.130 278 R CA 0.353 56.421 56.100 -0.054 0.000 0.757 278 R CB -2.202 28.074 30.300 -0.039 0.000 1.218 278 R HN 0.424 nan 8.270 nan 0.000 0.454 279 R N 1.226 121.687 120.500 -0.064 0.000 2.543 279 R HA 0.176 4.507 4.340 -0.015 0.000 0.277 279 R C -1.995 174.280 176.300 -0.042 0.000 1.074 279 R CA -1.614 54.456 56.100 -0.050 0.000 1.076 279 R CB 0.174 30.435 30.300 -0.065 0.000 0.993 279 R HN -0.063 nan 8.270 nan 0.000 0.459 280 P HA 0.091 nan 4.420 nan 0.000 0.267 280 P C -2.317 174.972 177.300 -0.019 0.000 1.205 280 P CA -1.084 62.004 63.100 -0.020 0.000 0.765 280 P CB -0.123 31.572 31.700 -0.008 0.000 0.828 281 P HA 0.163 nan 4.420 nan 0.000 0.268 281 P C 0.588 177.883 177.300 -0.010 0.000 1.205 281 P CA 0.327 63.409 63.100 -0.029 0.000 0.771 281 P CB 0.540 32.212 31.700 -0.047 0.000 0.858 282 G N 1.861 110.668 108.800 0.012 0.000 3.039 282 G HA2 0.382 4.333 3.960 -0.015 0.000 0.159 282 G HA3 0.382 4.333 3.960 -0.015 0.000 0.159 282 G C -0.623 174.267 174.900 -0.016 0.000 1.284 282 G CA -0.744 44.371 45.100 0.026 0.000 0.996 282 G HN 0.462 nan 8.290 nan 0.000 0.592 283 R N 0.728 121.214 120.500 -0.024 0.000 2.570 283 R HA 0.243 4.574 4.340 -0.015 0.000 0.277 283 R C 0.317 176.381 176.300 -0.394 0.000 1.039 283 R CA 0.226 56.224 56.100 -0.170 0.000 1.065 283 R CB 0.035 30.253 30.300 -0.136 0.000 0.964 283 R HN 0.642 nan 8.270 nan 0.000 0.428 284 E N 1.498 121.469 120.200 -0.382 0.000 4.619 284 E HA -0.335 4.006 4.350 -0.015 0.000 0.199 284 E C 0.521 177.044 176.600 -0.129 0.000 1.490 284 E CA 1.153 57.385 56.400 -0.281 0.000 2.467 284 E CB -1.400 28.037 29.700 -0.437 0.000 2.095 284 E HN 0.715 nan 8.360 nan 0.000 0.456 285 A N -0.400 122.365 122.820 -0.092 0.000 2.172 285 A HA -0.004 4.307 4.320 -0.015 0.000 0.216 285 A C 0.563 177.960 177.584 -0.313 0.000 1.154 285 A CA 1.204 53.095 52.037 -0.244 0.000 0.701 285 A CB -0.407 18.365 19.000 -0.380 0.000 0.789 285 A HN 0.323 nan 8.150 nan 0.000 0.465 286 Y N -0.786 119.538 120.300 0.041 0.000 2.432 286 Y HA 0.447 4.988 4.550 -0.015 0.000 0.322 286 Y C -2.006 173.962 175.900 0.113 0.000 1.246 286 Y CA -2.751 55.427 58.100 0.129 0.000 1.268 286 Y CB 0.287 38.932 38.460 0.308 0.000 1.276 286 Y HN -0.043 nan 8.280 nan 0.000 0.499 287 P HA -0.035 nan 4.420 nan 0.000 0.271 287 P C 0.575 178.037 177.300 0.270 0.000 1.233 287 P CA 0.581 63.811 63.100 0.216 0.000 0.795 287 P CB 0.568 32.413 31.700 0.241 0.000 0.936 288 G N 0.766 109.690 108.800 0.206 0.000 2.464 288 G HA2 -0.146 3.805 3.960 -0.015 0.000 0.217 288 G HA3 -0.146 3.805 3.960 -0.015 0.000 0.217 288 G C 0.547 175.596 174.900 0.248 0.000 1.138 288 G CA 0.380 45.602 45.100 0.203 0.000 0.793 288 G HN 0.595 nan 8.290 nan 0.000 0.539 289 D N 0.437 121.000 120.400 0.272 0.000 2.358 289 D HA 0.085 4.716 4.640 -0.015 0.000 0.224 289 D C 1.824 178.276 176.300 0.254 0.000 1.123 289 D CA -0.341 53.839 54.000 0.300 0.000 0.833 289 D CB 0.130 41.123 40.800 0.322 0.000 0.946 289 D HN 0.107 nan 8.370 nan 0.000 0.505 290 V N -0.155 119.914 119.914 0.258 0.000 2.490 290 V HA -0.165 3.946 4.120 -0.015 0.000 0.250 290 V C 1.780 177.823 176.094 -0.086 0.000 1.061 290 V CA 1.283 63.629 62.300 0.077 0.000 1.064 290 V CB -0.657 31.272 31.823 0.175 0.000 0.670 290 V HN 0.210 nan 8.190 nan 0.000 0.461 291 F N -0.008 119.908 119.950 -0.057 0.000 2.060 291 F HA -0.201 4.317 4.527 -0.015 0.000 0.295 291 F C 2.209 178.023 175.800 0.024 0.000 1.120 291 F CA 2.337 60.307 58.000 -0.050 0.000 1.205 291 F CB -0.805 38.196 39.000 0.002 0.000 0.986 291 F HN 0.326 nan 8.300 nan 0.000 0.470 292 Y N 0.924 121.241 120.300 0.028 0.000 2.139 292 Y HA -0.283 4.258 4.550 -0.015 0.000 0.282 292 Y C 2.251 178.044 175.900 -0.178 0.000 1.179 292 Y CA 1.812 59.870 58.100 -0.070 0.000 1.161 292 Y CB -1.130 37.361 38.460 0.051 0.000 0.970 292 Y HN 0.270 nan 8.280 nan 0.000 0.511 293 L N -0.074 120.970 121.223 -0.298 0.000 1.997 293 L HA -0.325 4.006 4.340 -0.015 0.000 0.216 293 L C 2.301 178.969 176.870 -0.336 0.000 1.074 293 L CA 2.670 57.248 54.840 -0.438 0.000 0.763 293 L CB -1.001 40.673 42.059 -0.641 0.000 0.890 293 L HN 0.413 nan 8.230 nan 0.000 0.434 294 H N -1.595 117.272 119.070 -0.339 0.000 2.372 294 H HA -0.059 4.488 4.556 -0.015 0.000 0.301 294 H C 2.383 177.464 175.328 -0.413 0.000 1.065 294 H CA 1.041 56.859 56.048 -0.383 0.000 1.364 294 H CB -0.033 29.514 29.762 -0.359 0.000 1.406 294 H HN 0.571 nan 8.280 nan 0.000 0.521 295 S N 1.317 116.760 115.700 -0.427 0.000 2.355 295 S HA -0.248 4.213 4.470 -0.015 0.000 0.222 295 S C 2.117 176.596 174.600 -0.202 0.000 1.031 295 S CA 1.186 59.152 58.200 -0.391 0.000 0.993 295 S CB -0.346 62.486 63.200 -0.614 0.000 0.859 295 S HN 0.440 nan 8.310 nan 0.000 0.453 296 R N 1.042 121.392 120.500 -0.250 0.000 2.113 296 R HA -0.176 4.155 4.340 -0.015 0.000 0.244 296 R C 2.305 178.550 176.300 -0.092 0.000 1.142 296 R CA 1.817 57.779 56.100 -0.230 0.000 0.953 296 R CB -0.732 29.179 30.300 -0.649 0.000 0.860 296 R HN 0.490 nan 8.270 nan 0.000 0.438 297 L N 1.529 122.692 121.223 -0.101 0.000 1.950 297 L HA -0.066 4.266 4.340 -0.015 0.000 0.210 297 L C 1.863 178.663 176.870 -0.116 0.000 1.079 297 L CA 1.801 56.560 54.840 -0.136 0.000 0.754 297 L CB -0.501 41.286 42.059 -0.454 0.000 0.889 297 L HN 0.426 nan 8.230 nan 0.000 0.433 298 L N -2.349 118.792 121.223 -0.137 0.000 2.715 298 L HA 0.207 4.538 4.340 -0.015 0.000 0.238 298 L C 1.096 177.953 176.870 -0.022 0.000 1.212 298 L CA 0.367 55.183 54.840 -0.040 0.000 1.017 298 L CB -0.675 41.379 42.059 -0.009 0.000 1.269 298 L HN 0.364 nan 8.230 nan 0.000 0.452 299 E N 1.051 121.238 120.200 -0.022 0.000 2.442 299 E HA 0.004 4.346 4.350 -0.015 0.000 0.195 299 E C 1.634 178.254 176.600 0.033 0.000 1.030 299 E CA 0.288 56.694 56.400 0.009 0.000 0.869 299 E CB 0.341 30.053 29.700 0.020 0.000 0.857 299 E HN 0.647 nan 8.360 nan 0.000 0.505 300 R N 0.488 121.010 120.500 0.036 0.000 2.240 300 R HA 0.144 4.475 4.340 -0.015 0.000 0.203 300 R C 0.869 177.191 176.300 0.036 0.000 1.011 300 R CA 0.314 56.451 56.100 0.062 0.000 1.007 300 R CB 0.235 30.584 30.300 0.082 0.000 0.911 300 R HN -0.095 nan 8.270 nan 0.000 0.468 301 A N 1.108 123.944 122.820 0.027 0.000 2.450 301 A HA 0.602 4.913 4.320 -0.015 0.000 0.255 301 A C -0.164 177.415 177.584 -0.008 0.000 1.096 301 A CA 0.093 52.130 52.037 0.001 0.000 0.778 301 A CB 0.416 19.422 19.000 0.009 0.000 1.031 301 A HN 0.312 nan 8.150 nan 0.000 0.494 302 A N 2.095 124.896 122.820 -0.032 0.000 2.581 302 A HA 0.777 5.088 4.320 -0.015 0.000 0.290 302 A C -0.897 176.667 177.584 -0.034 0.000 1.119 302 A CA -0.715 51.309 52.037 -0.020 0.000 0.670 302 A CB 1.101 20.102 19.000 0.001 0.000 1.280 302 A HN 0.888 nan 8.150 nan 0.000 0.425 303 K N 1.174 121.565 120.400 -0.016 0.000 2.449 303 K HA 0.634 4.945 4.320 -0.015 0.000 0.257 303 K C -1.448 175.168 176.600 0.027 0.000 0.989 303 K CA -0.237 56.042 56.287 -0.013 0.000 0.916 303 K CB 0.060 32.543 32.500 -0.028 0.000 1.136 303 K HN 0.583 nan 8.250 nan 0.000 0.439 304 L N 3.154 124.400 121.223 0.038 0.000 2.417 304 L HA 0.275 4.607 4.340 -0.015 0.000 0.268 304 L C 0.660 177.576 176.870 0.076 0.000 1.158 304 L CA -0.580 54.297 54.840 0.062 0.000 0.819 304 L CB 1.142 43.241 42.059 0.067 0.000 1.112 304 L HN 0.875 nan 8.230 nan 0.000 0.458 305 S N 0.342 116.086 115.700 0.072 0.000 2.576 305 S HA -0.020 4.442 4.470 -0.015 0.000 0.272 305 S C 0.643 175.282 174.600 0.065 0.000 1.352 305 S CA -0.588 57.652 58.200 0.065 0.000 1.021 305 S CB 0.773 64.005 63.200 0.053 0.000 0.887 305 S HN 0.603 nan 8.310 nan 0.000 0.542 306 D N 0.749 121.183 120.400 0.057 0.000 2.144 306 D HA -0.110 4.521 4.640 -0.015 0.000 0.199 306 D C 1.819 178.143 176.300 0.039 0.000 0.984 306 D CA 1.073 55.102 54.000 0.049 0.000 0.834 306 D CB -0.381 40.441 40.800 0.036 0.000 0.955 306 D HN 0.710 nan 8.370 nan 0.000 0.465 307 E N 0.908 121.129 120.200 0.035 0.000 2.086 307 E HA -0.184 4.158 4.350 -0.015 0.000 0.200 307 E C 1.304 177.926 176.600 0.037 0.000 1.012 307 E CA 1.027 57.445 56.400 0.030 0.000 0.812 307 E CB 0.132 29.848 29.700 0.027 0.000 0.743 307 E HN 0.156 nan 8.360 nan 0.000 0.453 308 K N -0.907 119.524 120.400 0.052 0.000 2.505 308 K HA 0.098 4.409 4.320 -0.015 0.000 0.192 308 K C 1.232 177.877 176.600 0.075 0.000 1.025 308 K CA 0.712 57.042 56.287 0.071 0.000 1.086 308 K CB 0.483 33.043 32.500 0.100 0.000 0.840 308 K HN 0.303 nan 8.250 nan 0.000 0.514 309 G N -0.099 108.733 108.800 0.052 0.000 2.218 309 G HA2 -0.230 3.721 3.960 -0.015 0.000 0.216 309 G HA3 -0.230 3.721 3.960 -0.015 0.000 0.216 309 G C 0.778 175.698 174.900 0.034 0.000 0.994 309 G CA 0.159 45.281 45.100 0.036 0.000 0.637 309 G HN 0.461 nan 8.290 nan 0.000 0.505 310 G N -0.308 108.529 108.800 0.062 0.000 2.175 310 G HA2 0.145 4.096 3.960 -0.015 0.000 0.265 310 G HA3 0.145 4.096 3.960 -0.015 0.000 0.265 310 G C 1.527 176.503 174.900 0.127 0.000 0.979 310 G CA 1.172 46.330 45.100 0.096 0.000 0.663 310 G HN 2.139 nan 8.290 nan 0.000 0.533 311 G N -0.249 108.583 108.800 0.053 0.000 2.614 311 G HA2 0.579 4.530 3.960 -0.015 0.000 0.239 311 G HA3 0.579 4.530 3.960 -0.015 0.000 0.239 311 G C 0.391 175.377 174.900 0.143 0.000 1.240 311 G CA 1.201 46.323 45.100 0.037 0.000 0.842 311 G HN 1.817 nan 8.290 nan 0.000 0.584 312 S N -0.510 115.360 115.700 0.284 0.000 2.569 312 S HA 0.659 5.120 4.470 -0.015 0.000 0.280 312 S C -1.284 173.338 174.600 0.036 0.000 1.111 312 S CA -0.887 57.369 58.200 0.094 0.000 0.887 312 S CB 2.068 65.226 63.200 -0.071 0.000 1.095 312 S HN 1.089 nan 8.310 nan 0.000 0.476 313 L N 2.015 123.214 121.223 -0.041 0.000 2.406 313 L HA 0.706 5.037 4.340 -0.015 0.000 0.272 313 L C -0.732 176.105 176.870 -0.056 0.000 0.980 313 L CA 0.188 55.004 54.840 -0.039 0.000 0.831 313 L CB 1.839 43.866 42.059 -0.054 0.000 1.253 313 L HN 0.920 nan 8.230 nan 0.000 0.406 314 T N 3.923 118.437 114.554 -0.066 0.000 2.867 314 T HA 0.874 5.215 4.350 -0.015 0.000 0.282 314 T C -0.389 174.254 174.700 -0.096 0.000 1.000 314 T CA -0.289 61.764 62.100 -0.078 0.000 1.042 314 T CB 1.549 70.364 68.868 -0.087 0.000 0.973 314 T HN 0.824 nan 8.240 nan 0.000 0.465 315 A N 2.901 125.670 122.820 -0.086 0.000 2.356 315 A HA 0.728 5.039 4.320 -0.015 0.000 0.310 315 A C -0.694 176.836 177.584 -0.090 0.000 1.075 315 A CA -0.772 51.185 52.037 -0.132 0.000 0.746 315 A CB 0.816 19.789 19.000 -0.046 0.000 1.221 315 A HN 0.849 nan 8.150 nan 0.000 0.443 316 L N 3.747 124.890 121.223 -0.133 0.000 2.371 316 L HA 0.318 4.649 4.340 -0.015 0.000 0.262 316 L C -2.495 174.386 176.870 0.018 0.000 1.054 316 L CA -1.811 53.026 54.840 -0.004 0.000 0.924 316 L CB 1.121 43.225 42.059 0.074 0.000 1.295 316 L HN 0.408 nan 8.230 nan 0.000 0.441 317 P HA 0.125 nan 4.420 nan 0.000 0.271 317 P C -0.815 176.682 177.300 0.329 0.000 1.218 317 P CA 0.027 63.207 63.100 0.133 0.000 0.780 317 P CB 0.494 32.215 31.700 0.036 0.000 0.901 318 F N 2.046 121.966 119.950 -0.050 0.000 2.458 318 F HA 0.394 4.913 4.527 -0.014 0.000 0.336 318 F C 0.331 176.074 175.800 -0.095 0.000 1.114 318 F CA -1.270 56.690 58.000 -0.066 0.000 0.987 318 F CB 0.691 39.672 39.000 -0.031 0.000 1.130 318 F HN 0.077 nan 8.300 nan 0.000 0.458 319 I N 2.012 122.620 120.570 0.064 0.000 2.441 319 I HA 0.224 4.385 4.170 -0.015 0.000 0.295 319 I C -0.073 176.051 176.117 0.011 0.000 0.994 319 I CA -1.029 60.275 61.300 0.006 0.000 1.144 319 I CB 1.610 39.583 38.000 -0.045 0.000 1.314 319 I HN 0.585 nan 8.210 nan 0.000 0.445 320 E N 4.511 124.733 120.200 0.037 0.000 2.092 320 E HA 0.334 4.675 4.350 -0.015 0.000 0.271 320 E C -0.350 176.275 176.600 0.043 0.000 0.919 320 E CA -0.456 55.963 56.400 0.032 0.000 0.760 320 E CB 0.846 30.578 29.700 0.054 0.000 1.106 320 E HN 0.713 nan 8.360 nan 0.000 0.408 321 T N 1.913 116.489 114.554 0.037 0.000 2.849 321 T HA 0.278 4.619 4.350 -0.015 0.000 0.284 321 T C 0.007 174.743 174.700 0.060 0.000 1.004 321 T CA -0.937 61.199 62.100 0.059 0.000 1.021 321 T CB 1.318 70.228 68.868 0.070 0.000 1.013 321 T HN 0.314 nan 8.240 nan 0.000 0.527 322 Q N 0.485 120.327 119.800 0.070 0.000 2.316 322 Q HA 0.553 4.884 4.340 -0.015 0.000 0.264 322 Q C 0.572 176.609 176.000 0.062 0.000 0.987 322 Q CA -0.241 55.600 55.803 0.065 0.000 0.852 322 Q CB 1.424 30.204 28.738 0.070 0.000 1.287 322 Q HN 1.267 nan 8.270 nan 0.000 0.448 323 A N 2.034 124.888 122.820 0.057 0.000 2.799 323 A HA -0.183 4.128 4.320 -0.015 0.000 0.287 323 A C 1.152 178.770 177.584 0.056 0.000 1.484 323 A CA 1.461 53.531 52.037 0.054 0.000 0.813 323 A CB -2.186 16.843 19.000 0.048 0.000 1.009 323 A HN 1.660 nan 8.150 nan 0.000 0.545 324 G N -1.155 107.682 108.800 0.062 0.000 2.203 324 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.263 324 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.263 324 G C -0.046 174.896 174.900 0.071 0.000 1.012 324 G CA 1.024 46.165 45.100 0.068 0.000 0.749 324 G HN 1.548 nan 8.290 nan 0.000 0.512 325 D N 0.197 120.640 120.400 0.073 0.000 2.383 325 D HA 0.380 5.011 4.640 -0.015 0.000 0.245 325 D C 1.427 177.785 176.300 0.097 0.000 1.263 325 D CA -0.072 53.974 54.000 0.077 0.000 0.936 325 D CB 0.717 41.562 40.800 0.076 0.000 1.053 325 D HN 0.068 nan 8.370 nan 0.000 0.507 326 V N 2.593 122.572 119.914 0.108 0.000 3.608 326 V HA -0.069 4.042 4.120 -0.015 0.000 0.269 326 V C 2.075 178.249 176.094 0.133 0.000 1.245 326 V CA 1.108 63.500 62.300 0.154 0.000 1.138 326 V CB -0.184 31.781 31.823 0.236 0.000 0.841 326 V HN 0.596 nan 8.190 nan 0.000 0.451 327 S N 0.381 116.143 115.700 0.104 0.000 2.593 327 S HA 0.338 4.799 4.470 -0.015 0.000 0.217 327 S C 1.106 175.776 174.600 0.115 0.000 0.966 327 S CA 0.333 58.592 58.200 0.098 0.000 0.914 327 S CB -0.109 63.136 63.200 0.075 0.000 0.776 327 S HN 0.493 nan 8.310 nan 0.000 0.523 328 A N 1.194 124.088 122.820 0.124 0.000 2.429 328 A HA 0.386 4.698 4.320 -0.015 0.000 0.242 328 A C 0.873 178.577 177.584 0.199 0.000 1.088 328 A CA -0.154 51.978 52.037 0.158 0.000 0.784 328 A CB -0.359 18.732 19.000 0.152 0.000 1.038 328 A HN 0.381 nan 8.150 nan 0.000 0.501 329 Y N 1.070 121.424 120.300 0.090 0.000 2.014 329 Y HA -0.244 4.297 4.550 -0.015 0.000 0.270 329 Y C 1.976 177.914 175.900 0.063 0.000 1.145 329 Y CA 2.395 60.546 58.100 0.085 0.000 1.106 329 Y CB -0.319 38.212 38.460 0.119 0.000 0.968 329 Y HN 0.492 nan 8.280 nan 0.000 0.484 330 I N 0.586 121.124 120.570 -0.054 0.000 2.151 330 I HA -0.238 3.924 4.170 -0.015 0.000 0.243 330 I C -0.372 175.702 176.117 -0.072 0.000 1.080 330 I CA 1.618 62.807 61.300 -0.186 0.000 1.339 330 I CB -2.907 34.991 38.000 -0.170 0.000 1.039 330 I HN 0.216 nan 8.210 nan 0.000 0.409 331 P HA -0.171 nan 4.420 nan 0.000 0.213 331 P C 1.915 179.230 177.300 0.024 0.000 1.170 331 P CA 2.771 65.879 63.100 0.015 0.000 0.902 331 P CB -0.329 31.409 31.700 0.063 0.000 0.789 332 T N -3.822 110.762 114.554 0.050 0.000 2.881 332 T HA -0.171 4.170 4.350 -0.015 0.000 0.270 332 T C 1.616 176.348 174.700 0.053 0.000 1.068 332 T CA 1.626 63.764 62.100 0.063 0.000 1.131 332 T CB -1.366 67.551 68.868 0.082 0.000 0.871 332 T HN 0.166 nan 8.240 nan 0.000 0.479 333 N N 0.770 119.480 118.700 0.016 0.000 2.028 333 N HA -0.064 4.667 4.740 -0.015 0.000 0.194 333 N C 1.904 177.508 175.510 0.158 0.000 1.050 333 N CA 1.412 54.537 53.050 0.125 0.000 0.848 333 N CB -0.319 38.205 38.487 0.062 0.000 1.038 333 N HN 0.169 nan 8.380 nan 0.000 0.423 334 V N 1.790 121.724 119.914 0.033 0.000 2.469 334 V HA -0.216 3.895 4.120 -0.015 0.000 0.251 334 V C 2.122 178.209 176.094 -0.013 0.000 1.064 334 V CA 1.365 63.638 62.300 -0.046 0.000 1.066 334 V CB -0.502 31.231 31.823 -0.151 0.000 0.667 334 V HN 0.306 nan 8.190 nan 0.000 0.461 335 I N 0.985 121.562 120.570 0.012 0.000 2.226 335 I HA -0.222 3.939 4.170 -0.015 0.000 0.245 335 I C 2.419 178.570 176.117 0.057 0.000 1.100 335 I CA 1.946 63.258 61.300 0.020 0.000 1.374 335 I CB -0.278 37.750 38.000 0.047 0.000 1.057 335 I HN 0.482 nan 8.210 nan 0.000 0.413 336 S N -0.177 115.586 115.700 0.104 0.000 2.660 336 S HA 0.122 4.584 4.470 -0.015 0.000 0.223 336 S C 1.479 176.182 174.600 0.172 0.000 0.963 336 S CA 0.231 58.511 58.200 0.134 0.000 0.932 336 S CB -0.431 62.857 63.200 0.147 0.000 0.775 336 S HN 0.427 nan 8.310 nan 0.000 0.531 337 I N 1.404 122.044 120.570 0.117 0.000 3.136 337 I HA 0.044 4.205 4.170 -0.015 0.000 0.262 337 I C 1.679 177.807 176.117 0.019 0.000 1.132 337 I CA 0.590 61.925 61.300 0.058 0.000 1.450 337 I CB -0.781 37.179 38.000 -0.066 0.000 1.315 337 I HN 0.351 nan 8.210 nan 0.000 0.460 338 T N -0.981 113.570 114.554 -0.004 0.000 2.681 338 T HA 0.023 4.364 4.350 -0.015 0.000 0.333 338 T C 0.244 174.946 174.700 0.004 0.000 1.049 338 T CA -0.075 62.017 62.100 -0.012 0.000 1.002 338 T CB 0.425 69.273 68.868 -0.033 0.000 1.161 338 T HN 0.084 nan 8.240 nan 0.000 0.519 339 D N 0.274 120.672 120.400 -0.003 0.000 2.772 339 D HA 0.455 5.086 4.640 -0.015 0.000 0.272 339 D C 0.717 177.018 176.300 0.002 0.000 1.314 339 D CA 0.093 54.096 54.000 0.005 0.000 0.835 339 D CB 0.030 40.831 40.800 0.002 0.000 1.080 339 D HN 1.022 nan 8.370 nan 0.000 0.482 340 G N 1.415 110.213 108.800 -0.004 0.000 2.340 340 G HA2 0.206 4.157 3.960 -0.015 0.000 0.527 340 G HA3 0.206 4.157 3.960 -0.015 0.000 0.527 340 G C -1.807 173.058 174.900 -0.059 0.000 1.381 340 G CA -0.995 44.100 45.100 -0.008 0.000 1.001 340 G HN 0.059 nan 8.290 nan 0.000 0.626 341 Q N -0.310 119.434 119.800 -0.094 0.000 2.340 341 Q HA 0.635 4.966 4.340 -0.015 0.000 0.276 341 Q C -1.277 174.578 176.000 -0.242 0.000 1.048 341 Q CA -0.963 54.689 55.803 -0.251 0.000 0.832 341 Q CB 2.094 30.532 28.738 -0.501 0.000 1.373 341 Q HN 0.785 nan 8.270 nan 0.000 0.409 342 I N 2.499 122.925 120.570 -0.239 0.000 2.291 342 I HA 0.277 4.438 4.170 -0.015 0.000 0.290 342 I C -0.555 175.423 176.117 -0.232 0.000 1.050 342 I CA -0.477 60.736 61.300 -0.145 0.000 1.245 342 I CB 0.178 38.124 38.000 -0.090 0.000 1.405 342 I HN 0.404 nan 8.210 nan 0.000 0.478 343 F N 6.595 126.528 119.950 -0.028 0.000 2.427 343 F HA 0.272 4.791 4.527 -0.013 0.000 0.352 343 F C 0.000 175.777 175.800 -0.038 0.000 1.100 343 F CA -0.487 57.494 58.000 -0.032 0.000 1.191 343 F CB 0.700 39.693 39.000 -0.012 0.000 1.128 343 F HN 0.217 nan 8.300 nan 0.000 0.533 344 L N 4.323 125.611 121.223 0.109 0.000 2.283 344 L HA 0.265 4.596 4.340 -0.015 0.000 0.281 344 L C 0.050 176.960 176.870 0.067 0.000 1.033 344 L CA -0.747 54.120 54.840 0.045 0.000 0.848 344 L CB 0.360 42.385 42.059 -0.058 0.000 1.226 344 L HN 0.431 nan 8.230 nan 0.000 0.429 345 E N 1.037 121.286 120.200 0.082 0.000 2.417 345 E HA -0.036 4.305 4.350 -0.015 0.000 0.261 345 E C 0.997 177.643 176.600 0.076 0.000 1.000 345 E CA 0.173 56.617 56.400 0.074 0.000 0.919 345 E CB 1.212 30.952 29.700 0.067 0.000 0.955 345 E HN 0.531 nan 8.360 nan 0.000 0.455 346 S N 3.289 119.037 115.700 0.081 0.000 2.383 346 S HA -0.154 4.307 4.470 -0.015 0.000 0.227 346 S C 1.061 175.773 174.600 0.186 0.000 1.026 346 S CA 1.238 59.507 58.200 0.116 0.000 0.981 346 S CB 0.166 63.449 63.200 0.138 0.000 0.818 346 S HN 0.381 nan 8.310 nan 0.000 0.472 347 D N 1.213 121.702 120.400 0.148 0.000 2.106 347 D HA -0.092 4.539 4.640 -0.015 0.000 0.191 347 D C 1.895 178.277 176.300 0.136 0.000 0.997 347 D CA 1.024 55.112 54.000 0.147 0.000 0.834 347 D CB -0.499 40.358 40.800 0.094 0.000 0.956 347 D HN 0.275 nan 8.370 nan 0.000 0.448 348 L N -0.274 121.011 121.223 0.102 0.000 2.012 348 L HA -0.134 4.197 4.340 -0.015 0.000 0.210 348 L C 2.232 179.131 176.870 0.048 0.000 1.073 348 L CA 1.260 56.143 54.840 0.072 0.000 0.748 348 L CB -1.042 41.056 42.059 0.066 0.000 0.891 348 L HN 0.059 nan 8.230 nan 0.000 0.431 349 F N -1.478 118.407 119.950 -0.109 0.000 2.269 349 F HA -0.235 4.282 4.527 -0.015 0.000 0.301 349 F C 1.756 177.355 175.800 -0.334 0.000 1.082 349 F CA 1.247 59.091 58.000 -0.260 0.000 1.360 349 F CB -0.105 38.645 39.000 -0.418 0.000 1.041 349 F HN 0.086 nan 8.300 nan 0.000 0.512 350 Y N -1.451 118.946 120.300 0.161 0.000 2.468 350 Y HA 0.152 4.693 4.550 -0.015 0.000 0.268 350 Y C 1.655 177.560 175.900 0.008 0.000 1.177 350 Y CA -0.084 58.065 58.100 0.081 0.000 1.265 350 Y CB 0.069 38.607 38.460 0.131 0.000 1.103 350 Y HN -0.133 nan 8.280 nan 0.000 0.522 351 S N -0.615 115.128 115.700 0.070 0.000 2.572 351 S HA 0.198 4.660 4.470 -0.015 0.000 0.228 351 S C 1.780 176.351 174.600 -0.048 0.000 0.963 351 S CA 0.535 58.752 58.200 0.028 0.000 0.939 351 S CB 0.133 63.355 63.200 0.036 0.000 0.804 351 S HN 0.735 nan 8.310 nan 0.000 0.480 352 G N 1.388 110.101 108.800 -0.145 0.000 2.228 352 G HA2 -0.305 3.646 3.960 -0.015 0.000 0.270 352 G HA3 -0.305 3.646 3.960 -0.015 0.000 0.270 352 G C 0.312 175.077 174.900 -0.224 0.000 0.976 352 G CA 0.407 45.369 45.100 -0.230 0.000 0.636 352 G HN 0.481 nan 8.290 nan 0.000 0.542 353 V N 1.573 121.398 119.914 -0.148 0.000 2.509 353 V HA 0.359 4.470 4.120 -0.015 0.000 0.297 353 V C 0.928 176.944 176.094 -0.129 0.000 1.014 353 V CA 0.740 62.982 62.300 -0.096 0.000 1.127 353 V CB 0.460 32.264 31.823 -0.031 0.000 0.925 353 V HN 0.479 nan 8.190 nan 0.000 0.480 354 R N 4.915 125.353 120.500 -0.103 0.000 2.604 354 R HA 0.427 4.758 4.340 -0.015 0.000 0.281 354 R C -2.958 173.317 176.300 -0.043 0.000 1.020 354 R CA -1.875 54.175 56.100 -0.084 0.000 0.899 354 R CB 2.427 32.641 30.300 -0.144 0.000 1.205 354 R HN 0.372 nan 8.270 nan 0.000 0.450 355 P HA 0.065 nan 4.420 nan 0.000 0.272 355 P C -0.318 177.000 177.300 0.031 0.000 1.223 355 P CA -0.224 62.881 63.100 0.009 0.000 0.784 355 P CB 0.747 32.448 31.700 0.001 0.000 0.923 356 A N 2.531 125.404 122.820 0.088 0.000 2.604 356 A HA 0.174 4.486 4.320 -0.015 0.000 0.248 356 A C 0.319 177.943 177.584 0.067 0.000 1.466 356 A CA -0.060 52.034 52.037 0.095 0.000 1.222 356 A CB -1.282 17.836 19.000 0.197 0.000 0.945 356 A HN 0.369 nan 8.150 nan 0.000 0.600 357 V N 1.358 121.301 119.914 0.048 0.000 2.614 357 V HA 0.052 4.164 4.120 -0.015 0.000 0.291 357 V C 0.599 176.734 176.094 0.067 0.000 1.049 357 V CA -0.404 61.928 62.300 0.053 0.000 1.038 357 V CB 1.056 32.902 31.823 0.038 0.000 0.980 357 V HN 0.664 nan 8.190 nan 0.000 0.481 358 N N 4.259 123.015 118.700 0.094 0.000 2.949 358 N HA 0.145 4.876 4.740 -0.015 0.000 0.243 358 N C 0.702 176.265 175.510 0.089 0.000 1.113 358 N CA -0.099 53.000 53.050 0.081 0.000 0.980 358 N CB 1.149 39.678 38.487 0.070 0.000 1.256 358 N HN 0.399 nan 8.380 nan 0.000 0.508 359 V N 2.150 122.107 119.914 0.072 0.000 2.568 359 V HA -0.186 3.925 4.120 -0.015 0.000 0.253 359 V C 2.309 178.441 176.094 0.063 0.000 1.072 359 V CA 2.177 64.518 62.300 0.069 0.000 1.084 359 V CB -0.901 30.956 31.823 0.056 0.000 0.676 359 V HN 0.667 nan 8.190 nan 0.000 0.469 360 G N 1.089 109.917 108.800 0.046 0.000 2.511 360 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.216 360 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.216 360 G C 1.424 176.333 174.900 0.015 0.000 1.218 360 G CA 1.311 46.426 45.100 0.025 0.000 0.788 360 G HN 0.689 nan 8.290 nan 0.000 0.560 361 I N -1.564 118.993 120.570 -0.022 0.000 3.684 361 I HA 0.375 4.536 4.170 -0.015 0.000 0.304 361 I C 0.720 176.916 176.117 0.130 0.000 1.278 361 I CA -0.161 61.091 61.300 -0.080 0.000 1.272 361 I CB 0.258 38.027 38.000 -0.384 0.000 1.029 361 I HN -0.028 nan 8.210 nan 0.000 0.458 362 S N 1.429 117.263 115.700 0.223 0.000 2.554 362 S HA 0.682 5.143 4.470 -0.015 0.000 0.278 362 S C -0.227 174.476 174.600 0.171 0.000 1.242 362 S CA -0.425 57.970 58.200 0.326 0.000 1.051 362 S CB 1.466 64.805 63.200 0.232 0.000 0.986 362 S HN 0.333 nan 8.310 nan 0.000 0.502 363 V N 1.094 121.089 119.914 0.135 0.000 3.216 363 V HA 0.817 4.928 4.120 -0.015 0.000 0.302 363 V C -0.635 175.484 176.094 0.042 0.000 1.286 363 V CA -0.902 61.446 62.300 0.080 0.000 1.048 363 V CB 1.645 33.519 31.823 0.085 0.000 1.081 363 V HN 0.679 nan 8.190 nan 0.000 0.442 364 S N 0.363 116.082 115.700 0.032 0.000 2.640 364 S HA 0.512 4.973 4.470 -0.015 0.000 0.320 364 S C 0.659 175.271 174.600 0.021 0.000 1.097 364 S CA -0.652 57.558 58.200 0.017 0.000 1.092 364 S CB 1.290 64.496 63.200 0.010 0.000 0.988 364 S HN 0.804 nan 8.310 nan 0.000 0.470 365 R N 2.836 123.349 120.500 0.020 0.000 2.115 365 R HA -0.022 4.309 4.340 -0.015 0.000 0.230 365 R C 1.831 178.142 176.300 0.019 0.000 1.111 365 R CA 1.252 57.367 56.100 0.024 0.000 0.976 365 R CB -0.305 30.011 30.300 0.026 0.000 0.870 365 R HN 0.567 nan 8.270 nan 0.000 0.445 366 V N 0.312 120.233 119.914 0.012 0.000 2.343 366 V HA -0.106 4.005 4.120 -0.015 0.000 0.247 366 V C 1.476 177.577 176.094 0.012 0.000 1.051 366 V CA 1.668 63.974 62.300 0.010 0.000 1.036 366 V CB -0.943 30.878 31.823 -0.002 0.000 0.654 366 V HN 0.740 nan 8.190 nan 0.000 0.451 367 G N -0.398 108.409 108.800 0.012 0.000 2.598 367 G HA2 -0.180 3.772 3.960 -0.015 0.000 0.244 367 G HA3 -0.180 3.772 3.960 -0.015 0.000 0.244 367 G C 0.750 175.657 174.900 0.012 0.000 1.302 367 G CA -0.093 45.016 45.100 0.015 0.000 0.903 367 G HN 0.975 nan 8.290 nan 0.000 0.575 368 G N 0.028 108.837 108.800 0.016 0.000 2.653 368 G HA2 0.356 4.307 3.960 -0.015 0.000 0.212 368 G HA3 0.356 4.307 3.960 -0.015 0.000 0.212 368 G C 1.839 176.749 174.900 0.016 0.000 1.138 368 G CA 2.129 47.238 45.100 0.015 0.000 0.782 368 G HN 1.879 nan 8.290 nan 0.000 0.535 369 A N 0.378 123.209 122.820 0.019 0.000 1.972 369 A HA 0.396 4.707 4.320 -0.015 0.000 0.219 369 A C 1.917 179.518 177.584 0.028 0.000 1.169 369 A CA 1.537 53.592 52.037 0.030 0.000 0.635 369 A CB -0.114 18.906 19.000 0.034 0.000 0.810 369 A HN 0.865 nan 8.150 nan 0.000 0.446 370 A N -0.482 122.341 122.820 0.005 0.000 3.056 370 A HA 0.605 4.917 4.320 -0.015 0.000 0.328 370 A C -0.127 177.448 177.584 -0.016 0.000 1.233 370 A CA -0.229 51.796 52.037 -0.019 0.000 0.965 370 A CB -0.209 18.764 19.000 -0.045 0.000 1.123 370 A HN 0.450 nan 8.150 nan 0.000 0.502 371 Q N 1.716 121.513 119.800 -0.005 0.000 2.520 371 Q HA 0.324 4.655 4.340 -0.015 0.000 0.237 371 Q C -0.669 175.330 176.000 -0.001 0.000 0.875 371 Q CA -0.567 55.233 55.803 -0.004 0.000 1.028 371 Q CB 1.183 29.923 28.738 0.003 0.000 1.534 371 Q HN 0.850 nan 8.270 nan 0.000 0.471 372 I N 0.644 121.209 120.570 -0.008 0.000 3.003 372 I HA -0.040 4.121 4.170 -0.015 0.000 0.294 372 I C 0.560 176.674 176.117 -0.005 0.000 1.237 372 I CA 0.013 61.307 61.300 -0.011 0.000 1.417 372 I CB 0.777 38.763 38.000 -0.023 0.000 1.340 372 I HN 0.717 nan 8.210 nan 0.000 0.594 373 K N 4.364 124.760 120.400 -0.007 0.000 2.044 373 K HA -0.190 4.121 4.320 -0.015 0.000 0.210 373 K C 2.151 178.754 176.600 0.005 0.000 1.049 373 K CA 1.938 58.225 56.287 0.001 0.000 0.927 373 K CB -0.582 31.916 32.500 -0.004 0.000 0.713 373 K HN 0.830 nan 8.250 nan 0.000 0.443 374 A N 1.488 124.305 122.820 -0.006 0.000 1.859 374 A HA -0.262 4.049 4.320 -0.015 0.000 0.217 374 A C 2.260 179.853 177.584 0.016 0.000 1.198 374 A CA 2.195 54.230 52.037 -0.002 0.000 0.629 374 A CB -0.580 18.407 19.000 -0.022 0.000 0.830 374 A HN 0.348 nan 8.150 nan 0.000 0.446 375 M N -0.182 119.424 119.600 0.011 0.000 2.099 375 M HA -0.066 4.405 4.480 -0.015 0.000 0.262 375 M C 1.980 178.297 176.300 0.029 0.000 1.067 375 M CA 2.399 57.712 55.300 0.021 0.000 1.124 375 M CB -0.438 32.168 32.600 0.010 0.000 1.353 375 M HN 0.402 nan 8.290 nan 0.000 0.410 376 K N -0.147 120.266 120.400 0.021 0.000 2.228 376 K HA -0.279 4.032 4.320 -0.015 0.000 0.205 376 K C 2.014 178.635 176.600 0.034 0.000 1.045 376 K CA 1.886 58.187 56.287 0.024 0.000 0.931 376 K CB -0.122 32.389 32.500 0.019 0.000 0.727 376 K HN 0.493 nan 8.250 nan 0.000 0.458 377 K N 0.312 120.737 120.400 0.042 0.000 2.019 377 K HA -0.088 4.223 4.320 -0.015 0.000 0.209 377 K C 1.958 178.604 176.600 0.077 0.000 1.032 377 K CA 1.271 57.593 56.287 0.058 0.000 0.947 377 K CB -0.172 32.366 32.500 0.063 0.000 0.757 377 K HN 0.068 nan 8.250 nan 0.000 0.444 378 V N -0.473 119.503 119.914 0.102 0.000 2.546 378 V HA -0.180 3.931 4.120 -0.015 0.000 0.254 378 V C 2.123 178.267 176.094 0.083 0.000 1.076 378 V CA 1.926 64.305 62.300 0.132 0.000 1.087 378 V CB -1.209 30.721 31.823 0.179 0.000 0.674 378 V HN 0.415 nan 8.190 nan 0.000 0.470 379 A N 1.179 124.035 122.820 0.061 0.000 1.898 379 A HA 0.196 4.507 4.320 -0.015 0.000 0.214 379 A C 2.464 180.072 177.584 0.040 0.000 1.183 379 A CA 1.490 53.554 52.037 0.045 0.000 0.622 379 A CB -1.488 17.534 19.000 0.036 0.000 0.824 379 A HN 0.728 nan 8.150 nan 0.000 0.444 380 G N -0.511 108.314 108.800 0.041 0.000 2.556 380 G HA2 -0.389 3.562 3.960 -0.015 0.000 0.220 380 G HA3 -0.389 3.562 3.960 -0.015 0.000 0.220 380 G C 1.780 176.700 174.900 0.033 0.000 1.156 380 G CA 2.244 47.365 45.100 0.036 0.000 0.766 380 G HN 0.593 nan 8.290 nan 0.000 0.583 381 T N -0.209 114.366 114.554 0.035 0.000 2.777 381 T HA -0.056 4.285 4.350 -0.015 0.000 0.266 381 T C 2.411 177.124 174.700 0.023 0.000 1.040 381 T CA 1.471 63.587 62.100 0.027 0.000 1.141 381 T CB -0.246 68.637 68.868 0.024 0.000 0.868 381 T HN 0.095 nan 8.240 nan 0.000 0.444 382 L N 1.127 122.365 121.223 0.025 0.000 2.079 382 L HA 0.024 4.355 4.340 -0.015 0.000 0.210 382 L C 2.778 179.663 176.870 0.025 0.000 1.081 382 L CA 1.549 56.402 54.840 0.021 0.000 0.752 382 L CB -0.581 41.492 42.059 0.024 0.000 0.896 382 L HN 0.141 nan 8.230 nan 0.000 0.433 383 R N -0.348 120.169 120.500 0.029 0.000 2.094 383 R HA -0.174 4.158 4.340 -0.015 0.000 0.239 383 R C 2.211 178.531 176.300 0.033 0.000 1.137 383 R CA 2.113 58.232 56.100 0.032 0.000 0.943 383 R CB -1.030 29.288 30.300 0.031 0.000 0.850 383 R HN 0.425 nan 8.270 nan 0.000 0.433 384 L N 0.566 121.807 121.223 0.029 0.000 2.012 384 L HA -0.232 4.099 4.340 -0.015 0.000 0.210 384 L C 2.131 179.021 176.870 0.033 0.000 1.073 384 L CA 1.444 56.301 54.840 0.028 0.000 0.748 384 L CB -0.789 41.283 42.059 0.022 0.000 0.891 384 L HN 0.130 nan 8.230 nan 0.000 0.431 385 D N 0.923 121.339 120.400 0.027 0.000 2.177 385 D HA -0.228 4.403 4.640 -0.015 0.000 0.189 385 D C 2.051 178.383 176.300 0.054 0.000 1.002 385 D CA 2.105 56.119 54.000 0.024 0.000 0.845 385 D CB -0.386 40.415 40.800 0.002 0.000 0.960 385 D HN 0.459 nan 8.370 nan 0.000 0.447 386 L N -2.467 118.792 121.223 0.059 0.000 2.591 386 L HA 0.466 4.797 4.340 -0.015 0.000 0.228 386 L C 2.034 178.989 176.870 0.142 0.000 1.133 386 L CA 0.351 55.267 54.840 0.127 0.000 0.880 386 L CB -0.117 41.994 42.059 0.088 0.000 1.033 386 L HN -0.153 nan 8.230 nan 0.000 0.450 387 A N 0.755 123.627 122.820 0.087 0.000 1.898 387 A HA -0.140 4.171 4.320 -0.015 0.000 0.216 387 A C 2.374 179.997 177.584 0.065 0.000 1.181 387 A CA 1.378 53.454 52.037 0.066 0.000 0.620 387 A CB -0.329 18.697 19.000 0.044 0.000 0.819 387 A HN 0.558 nan 8.150 nan 0.000 0.442 388 Q N -1.493 118.349 119.800 0.070 0.000 2.119 388 Q HA -0.180 4.151 4.340 -0.015 0.000 0.201 388 Q C 1.884 177.932 176.000 0.081 0.000 0.972 388 Q CA 1.636 57.472 55.803 0.056 0.000 0.847 388 Q CB -0.691 28.075 28.738 0.047 0.000 0.903 388 Q HN 0.842 nan 8.270 nan 0.000 0.433 389 Y N 2.136 122.435 120.300 -0.002 0.000 2.497 389 Y HA -0.106 4.437 4.550 -0.012 0.000 0.292 389 Y C 2.391 178.304 175.900 0.021 0.000 1.137 389 Y CA 0.944 59.047 58.100 0.005 0.000 1.285 389 Y CB -0.028 38.436 38.460 0.006 0.000 0.991 389 Y HN 0.001 nan 8.280 nan 0.000 0.556 390 R N 0.566 121.072 120.500 0.011 0.000 2.075 390 R HA -0.151 4.180 4.340 -0.015 0.000 0.232 390 R C 1.712 177.968 176.300 -0.073 0.000 1.126 390 R CA 1.984 58.059 56.100 -0.042 0.000 0.963 390 R CB -0.144 30.168 30.300 0.021 0.000 0.858 390 R HN 0.469 nan 8.270 nan 0.000 0.435 391 E N 0.742 120.919 120.200 -0.037 0.000 2.015 391 E HA -0.150 4.191 4.350 -0.015 0.000 0.191 391 E C 2.031 178.639 176.600 0.014 0.000 0.991 391 E CA 1.393 57.790 56.400 -0.005 0.000 0.802 391 E CB -0.187 29.514 29.700 0.000 0.000 0.759 391 E HN 0.304 nan 8.360 nan 0.000 0.447 392 L N 1.423 122.609 121.223 -0.062 0.000 2.549 392 L HA -0.135 4.196 4.340 -0.015 0.000 0.229 392 L C 2.500 179.346 176.870 -0.039 0.000 1.158 392 L CA 0.262 55.047 54.840 -0.091 0.000 0.842 392 L CB -0.359 41.581 42.059 -0.198 0.000 0.952 392 L HN 0.140 nan 8.230 nan 0.000 0.452 393 Q N 1.474 121.145 119.800 -0.216 0.000 2.133 393 Q HA -0.263 4.068 4.340 -0.015 0.000 0.208 393 Q C 2.291 178.274 176.000 -0.029 0.000 0.991 393 Q CA 2.405 58.029 55.803 -0.297 0.000 0.867 393 Q CB -0.285 28.263 28.738 -0.317 0.000 0.911 393 Q HN 0.454 nan 8.270 nan 0.000 0.417 394 A N -0.338 122.525 122.820 0.073 0.000 1.986 394 A HA -0.155 4.156 4.320 -0.015 0.000 0.220 394 A C 1.217 178.792 177.584 -0.015 0.000 1.171 394 A CA 1.374 53.420 52.037 0.014 0.000 0.640 394 A CB -0.962 18.005 19.000 -0.056 0.000 0.811 394 A HN 0.500 nan 8.150 nan 0.000 0.451 395 F N 0.246 120.170 119.950 -0.043 0.000 2.859 395 F HA 0.361 4.876 4.527 -0.020 0.000 0.315 395 F C 1.854 177.710 175.800 0.092 0.000 1.207 395 F CA -0.327 57.682 58.000 0.014 0.000 1.370 395 F CB -0.620 38.384 39.000 0.006 0.000 1.314 395 F HN 0.299 nan 8.300 nan 0.000 0.555 396 A N 0.370 123.315 122.820 0.210 0.000 1.908 396 A HA -0.232 4.079 4.320 -0.015 0.000 0.211 396 A C 1.849 179.543 177.584 0.183 0.000 1.225 396 A CA 1.291 53.426 52.037 0.164 0.000 0.689 396 A CB -0.412 18.657 19.000 0.116 0.000 0.843 396 A HN 0.369 nan 8.150 nan 0.000 0.472 397 Q N -0.585 119.323 119.800 0.180 0.000 2.894 397 Q HA 0.358 4.689 4.340 -0.015 0.000 0.358 397 Q C -1.665 174.207 176.000 -0.213 0.000 1.155 397 Q CA 0.063 55.859 55.803 -0.012 0.000 0.960 397 Q CB -0.225 28.448 28.738 -0.110 0.000 1.428 397 Q HN 0.548 nan 8.270 nan 0.000 0.437 398 F N -1.091 118.892 119.950 0.055 0.000 2.766 398 F HA 0.272 4.799 4.527 -0.000 0.000 0.355 398 F C 0.798 176.648 175.800 0.084 0.000 1.434 398 F CA -0.733 57.304 58.000 0.062 0.000 1.139 398 F CB 1.207 40.243 39.000 0.061 0.000 1.816 398 F HN 0.075 nan 8.300 nan 0.000 0.600 399 G N 0.272 109.158 108.800 0.144 0.000 2.716 399 G HA2 0.342 4.293 3.960 -0.015 0.000 0.296 399 G HA3 0.342 4.293 3.960 -0.015 0.000 0.296 399 G C 0.478 175.436 174.900 0.095 0.000 0.811 399 G CA 0.089 45.253 45.100 0.108 0.000 1.758 399 G HN 0.497 nan 8.290 nan 0.000 0.512 400 S N 1.226 117.000 115.700 0.123 0.000 2.663 400 S HA 0.005 4.466 4.470 -0.015 0.000 0.247 400 S C 1.493 176.131 174.600 0.064 0.000 1.074 400 S CA -0.099 58.161 58.200 0.099 0.000 0.955 400 S CB 0.346 63.632 63.200 0.142 0.000 0.901 400 S HN 0.575 nan 8.310 nan 0.000 0.505 401 D N 1.653 122.083 120.400 0.050 0.000 2.392 401 D HA 0.085 4.716 4.640 -0.015 0.000 0.228 401 D C 1.073 177.371 176.300 -0.003 0.000 1.003 401 D CA 0.500 54.506 54.000 0.010 0.000 0.917 401 D CB -0.144 40.630 40.800 -0.043 0.000 0.890 401 D HN 0.277 nan 8.370 nan 0.000 0.532 402 L N -1.242 119.983 121.223 0.004 0.000 4.589 402 L HA -0.440 3.891 4.340 -0.015 0.000 0.053 402 L C 1.076 177.938 176.870 -0.013 0.000 3.798 402 L CA 1.941 56.780 54.840 -0.002 0.000 1.074 402 L CB -1.309 40.750 42.059 -0.001 0.000 3.282 402 L HN 0.253 nan 8.230 nan 0.000 0.980 403 D N -1.363 119.027 120.400 -0.017 0.000 2.479 403 D HA 0.136 4.767 4.640 -0.015 0.000 0.221 403 D C 0.998 177.282 176.300 -0.028 0.000 1.104 403 D CA 0.259 54.246 54.000 -0.022 0.000 0.849 403 D CB 0.174 40.963 40.800 -0.018 0.000 1.072 403 D HN 0.453 nan 8.370 nan 0.000 0.502 404 K N 0.975 121.356 120.400 -0.032 0.000 2.867 404 K HA 0.367 4.678 4.320 -0.015 0.000 0.318 404 K C 0.794 177.366 176.600 -0.048 0.000 1.081 404 K CA 0.294 56.558 56.287 -0.038 0.000 1.275 404 K CB -0.331 32.143 32.500 -0.042 0.000 1.472 404 K HN 0.028 nan 8.250 nan 0.000 0.514 405 A N 2.241 125.023 122.820 -0.063 0.000 3.048 405 A HA 0.075 4.387 4.320 -0.015 0.000 0.264 405 A C 0.572 178.099 177.584 -0.094 0.000 1.796 405 A CA 0.059 52.052 52.037 -0.074 0.000 1.445 405 A CB -1.341 17.607 19.000 -0.088 0.000 1.074 405 A HN 0.632 nan 8.150 nan 0.000 0.621 406 T N -1.916 112.599 114.554 -0.065 0.000 1.744 406 T HA 0.144 4.485 4.350 -0.015 0.000 0.186 406 T C 1.143 175.826 174.700 -0.028 0.000 0.723 406 T CA 0.145 62.209 62.100 -0.059 0.000 1.264 406 T CB -0.117 68.726 68.868 -0.040 0.000 3.334 406 T HN 0.347 nan 8.240 nan 0.000 0.421 407 Q N 0.784 120.574 119.800 -0.016 0.000 2.515 407 Q HA 0.275 4.606 4.340 -0.015 0.000 0.212 407 Q C 2.186 178.177 176.000 -0.015 0.000 0.970 407 Q CA 0.547 56.347 55.803 -0.005 0.000 0.941 407 Q CB -0.353 28.380 28.738 -0.008 0.000 0.998 407 Q HN 0.669 nan 8.270 nan 0.000 0.518 408 A N 1.414 124.221 122.820 -0.022 0.000 1.854 408 A HA -0.121 4.190 4.320 -0.015 0.000 0.214 408 A C 2.027 179.601 177.584 -0.018 0.000 1.192 408 A CA 0.970 52.990 52.037 -0.028 0.000 0.611 408 A CB 0.030 19.011 19.000 -0.031 0.000 0.832 408 A HN 0.007 nan 8.150 nan 0.000 0.442 409 K N -0.799 119.597 120.400 -0.007 0.000 2.017 409 K HA 0.056 4.367 4.320 -0.015 0.000 0.207 409 K C 2.035 178.680 176.600 0.075 0.000 1.035 409 K CA 0.991 57.290 56.287 0.020 0.000 0.947 409 K CB -1.047 31.459 32.500 0.010 0.000 0.749 409 K HN 0.327 nan 8.250 nan 0.000 0.443 410 L N 2.380 123.659 121.223 0.093 0.000 1.956 410 L HA -0.246 4.085 4.340 -0.015 0.000 0.216 410 L C 2.053 179.040 176.870 0.196 0.000 1.073 410 L CA 1.932 56.898 54.840 0.210 0.000 0.762 410 L CB -0.765 41.353 42.059 0.100 0.000 0.889 410 L HN 0.345 nan 8.230 nan 0.000 0.433 411 N N -1.261 117.488 118.700 0.081 0.000 2.149 411 N HA -0.258 4.473 4.740 -0.015 0.000 0.188 411 N C 2.013 177.508 175.510 -0.026 0.000 1.019 411 N CA 0.972 54.042 53.050 0.034 0.000 0.857 411 N CB -0.079 38.410 38.487 0.002 0.000 0.997 411 N HN 0.271 nan 8.380 nan 0.000 0.426 412 R N 0.229 120.704 120.500 -0.041 0.000 2.275 412 R HA -0.009 4.323 4.340 -0.015 0.000 0.199 412 R C 1.874 178.079 176.300 -0.159 0.000 0.989 412 R CA 0.597 56.645 56.100 -0.086 0.000 1.016 412 R CB -0.044 30.216 30.300 -0.067 0.000 0.918 412 R HN 0.195 nan 8.270 nan 0.000 0.473 413 G N 0.757 109.430 108.800 -0.212 0.000 2.394 413 G HA2 -0.217 3.735 3.960 -0.015 0.000 0.215 413 G HA3 -0.217 3.735 3.960 -0.015 0.000 0.215 413 G C 1.025 175.272 174.900 -1.087 0.000 1.165 413 G CA 0.283 45.012 45.100 -0.618 0.000 0.784 413 G HN 0.395 nan 8.290 nan 0.000 0.535 414 E N 0.482 120.218 120.200 -0.775 0.000 2.171 414 E HA -0.149 4.192 4.350 -0.015 0.000 0.197 414 E C 2.659 179.108 176.600 -0.252 0.000 0.997 414 E CA 0.761 56.927 56.400 -0.390 0.000 0.810 414 E CB -0.115 29.561 29.700 -0.040 0.000 0.738 414 E HN 0.396 nan 8.360 nan 0.000 0.467 415 R N 0.174 120.546 120.500 -0.215 0.000 2.073 415 R HA -0.023 4.308 4.340 -0.015 0.000 0.229 415 R C 2.407 178.634 176.300 -0.123 0.000 1.120 415 R CA 1.426 57.447 56.100 -0.132 0.000 0.967 415 R CB -0.410 29.826 30.300 -0.108 0.000 0.862 415 R HN 0.093 nan 8.270 nan 0.000 0.436 416 T N 1.212 115.662 114.554 -0.173 0.000 2.708 416 T HA -0.084 4.257 4.350 -0.015 0.000 0.266 416 T C 1.988 176.623 174.700 -0.108 0.000 1.037 416 T CA 1.236 63.262 62.100 -0.124 0.000 1.146 416 T CB -0.147 68.639 68.868 -0.137 0.000 0.865 416 T HN -0.016 nan 8.240 nan 0.000 0.435 417 V N 1.709 121.520 119.914 -0.171 0.000 2.688 417 V HA -0.116 3.995 4.120 -0.015 0.000 0.256 417 V C 2.525 178.590 176.094 -0.048 0.000 1.084 417 V CA 1.389 63.633 62.300 -0.095 0.000 1.103 417 V CB -0.545 31.223 31.823 -0.092 0.000 0.688 417 V HN 0.399 nan 8.190 nan 0.000 0.480 418 E N 0.385 120.553 120.200 -0.053 0.000 2.112 418 E HA -0.064 4.277 4.350 -0.015 0.000 0.190 418 E C 2.076 178.673 176.600 -0.005 0.000 0.979 418 E CA 1.301 57.688 56.400 -0.022 0.000 0.814 418 E CB -0.225 29.465 29.700 -0.017 0.000 0.762 418 E HN 0.824 nan 8.360 nan 0.000 0.460 419 I N -2.010 118.558 120.570 -0.003 0.000 3.111 419 I HA -0.039 4.122 4.170 -0.015 0.000 0.272 419 I C 2.002 178.122 176.117 0.006 0.000 1.268 419 I CA 0.532 61.840 61.300 0.013 0.000 1.467 419 I CB -0.248 37.769 38.000 0.027 0.000 1.087 419 I HN -0.090 nan 8.210 nan 0.000 0.467 420 L N 0.953 122.175 121.223 -0.003 0.000 2.179 420 L HA 0.060 4.391 4.340 -0.015 0.000 0.208 420 L C 1.279 178.148 176.870 -0.003 0.000 1.096 420 L CA 0.770 55.610 54.840 -0.000 0.000 0.779 420 L CB -0.472 41.588 42.059 0.001 0.000 0.922 420 L HN 0.221 nan 8.230 nan 0.000 0.443 421 K N 0.940 121.336 120.400 -0.007 0.000 2.336 421 K HA 0.120 4.431 4.320 -0.015 0.000 0.262 421 K C -0.057 176.534 176.600 -0.014 0.000 0.992 421 K CA 0.453 56.732 56.287 -0.014 0.000 0.927 421 K CB 0.390 32.880 32.500 -0.017 0.000 0.956 421 K HN 0.006 nan 8.250 nan 0.000 0.495 422 Q N 1.474 121.259 119.800 -0.025 0.000 2.507 422 Q HA 0.042 4.373 4.340 -0.015 0.000 0.242 422 Q C -1.751 174.226 176.000 -0.039 0.000 0.911 422 Q CA -0.516 55.273 55.803 -0.023 0.000 1.019 422 Q CB 1.226 29.953 28.738 -0.019 0.000 1.523 422 Q HN 0.539 nan 8.270 nan 0.000 0.459 423 D N 2.615 122.995 120.400 -0.032 0.000 2.419 423 D HA -0.009 4.622 4.640 -0.015 0.000 0.236 423 D C -0.155 176.099 176.300 -0.076 0.000 1.165 423 D CA 0.583 54.557 54.000 -0.044 0.000 0.882 423 D CB 0.742 41.534 40.800 -0.013 0.000 1.201 423 D HN 0.425 nan 8.370 nan 0.000 0.443 424 E N 0.668 120.788 120.200 -0.133 0.000 2.413 424 E HA -0.065 4.276 4.350 -0.015 0.000 0.263 424 E C 0.025 176.476 176.600 -0.249 0.000 1.015 424 E CA 0.133 56.342 56.400 -0.318 0.000 0.916 424 E CB 0.231 29.656 29.700 -0.458 0.000 0.947 424 E HN 0.428 nan 8.360 nan 0.000 0.440 425 H N 1.351 120.386 119.070 -0.059 0.000 2.791 425 H HA -0.151 4.396 4.556 -0.014 0.000 0.302 425 H C -0.612 174.694 175.328 -0.038 0.000 1.198 425 H CA 0.814 56.781 56.048 -0.135 0.000 1.145 425 H CB -1.281 28.351 29.762 -0.216 0.000 1.385 425 H HN 0.470 nan 8.280 nan 0.000 0.409 426 K N 0.326 120.757 120.400 0.051 0.000 3.084 426 K HA 0.230 4.541 4.320 -0.015 0.000 0.172 426 K C -2.667 173.950 176.600 0.028 0.000 1.078 426 K CA -1.458 54.863 56.287 0.057 0.000 0.875 426 K CB 1.624 34.149 32.500 0.042 0.000 1.064 426 K HN 0.038 nan 8.250 nan 0.000 0.597 427 P HA -0.001 nan 4.420 nan 0.000 0.265 427 P C -0.457 176.852 177.300 0.014 0.000 1.193 427 P CA 0.226 63.335 63.100 0.015 0.000 0.765 427 P CB 0.545 32.256 31.700 0.019 0.000 0.823 428 M N 5.463 125.065 119.600 0.004 0.000 2.268 428 M HA 0.449 4.920 4.480 -0.015 0.000 0.344 428 M C -2.627 173.669 176.300 -0.007 0.000 1.106 428 M CA -2.670 52.629 55.300 -0.001 0.000 1.010 428 M CB 1.871 34.469 32.600 -0.004 0.000 1.649 428 M HN 0.087 nan 8.290 nan 0.000 0.443 429 P HA -0.008 nan 4.420 nan 0.000 0.266 429 P C 0.732 178.019 177.300 -0.022 0.000 1.195 429 P CA -0.360 62.728 63.100 -0.020 0.000 0.768 429 P CB 0.502 32.188 31.700 -0.024 0.000 0.838 430 V N 3.592 123.492 119.914 -0.024 0.000 2.233 430 V HA -0.347 3.764 4.120 -0.015 0.000 0.252 430 V C 2.373 178.453 176.094 -0.024 0.000 1.063 430 V CA 2.426 64.713 62.300 -0.023 0.000 1.032 430 V CB -1.510 30.296 31.823 -0.028 0.000 0.645 430 V HN 0.673 nan 8.190 nan 0.000 0.446 431 E N 1.568 121.749 120.200 -0.031 0.000 2.068 431 E HA -0.347 3.994 4.350 -0.015 0.000 0.207 431 E C 1.939 178.519 176.600 -0.033 0.000 1.032 431 E CA 2.334 58.713 56.400 -0.035 0.000 0.839 431 E CB -0.846 28.830 29.700 -0.041 0.000 0.758 431 E HN 0.811 nan 8.360 nan 0.000 0.457 432 E N 1.058 121.238 120.200 -0.034 0.000 2.085 432 E HA -0.213 4.128 4.350 -0.015 0.000 0.194 432 E C 2.406 178.993 176.600 -0.021 0.000 0.994 432 E CA 1.311 57.690 56.400 -0.035 0.000 0.801 432 E CB -0.296 29.383 29.700 -0.035 0.000 0.743 432 E HN 0.440 nan 8.360 nan 0.000 0.453 433 Q N 0.549 120.341 119.800 -0.013 0.000 2.112 433 Q HA -0.173 4.158 4.340 -0.015 0.000 0.206 433 Q C 2.441 178.448 176.000 0.012 0.000 0.987 433 Q CA 1.571 57.374 55.803 -0.000 0.000 0.858 433 Q CB -0.172 28.566 28.738 -0.000 0.000 0.905 433 Q HN 0.171 nan 8.270 nan 0.000 0.420 434 V N 0.780 120.698 119.914 0.006 0.000 2.379 434 V HA -0.224 3.887 4.120 -0.015 0.000 0.245 434 V C 2.135 178.255 176.094 0.042 0.000 1.044 434 V CA 1.332 63.644 62.300 0.021 0.000 1.036 434 V CB -0.354 31.467 31.823 -0.003 0.000 0.664 434 V HN 0.323 nan 8.190 nan 0.000 0.453 435 I N 0.029 120.602 120.570 0.006 0.000 2.142 435 I HA -0.266 3.895 4.170 -0.015 0.000 0.240 435 I C 2.782 178.934 176.117 0.059 0.000 1.078 435 I CA 1.918 63.225 61.300 0.012 0.000 1.343 435 I CB -0.522 37.452 38.000 -0.044 0.000 1.046 435 I HN 0.393 nan 8.210 nan 0.000 0.405 436 S N 1.259 116.972 115.700 0.022 0.000 2.372 436 S HA -0.235 4.226 4.470 -0.015 0.000 0.227 436 S C 2.078 176.722 174.600 0.074 0.000 1.044 436 S CA 1.683 59.903 58.200 0.032 0.000 1.050 436 S CB -0.472 62.735 63.200 0.011 0.000 0.901 436 S HN 0.341 nan 8.310 nan 0.000 0.447 437 I N -0.194 120.423 120.570 0.078 0.000 2.142 437 I HA -0.152 4.009 4.170 -0.015 0.000 0.240 437 I C 2.331 178.522 176.117 0.123 0.000 1.078 437 I CA 1.917 63.268 61.300 0.086 0.000 1.343 437 I CB -0.575 37.470 38.000 0.074 0.000 1.046 437 I HN 0.434 nan 8.210 nan 0.000 0.405 438 Y N 1.670 121.984 120.300 0.023 0.000 2.193 438 Y HA -0.353 4.189 4.550 -0.014 0.000 0.285 438 Y C 2.467 178.403 175.900 0.061 0.000 1.166 438 Y CA 1.524 59.645 58.100 0.035 0.000 1.181 438 Y CB -0.320 38.140 38.460 0.000 0.000 0.976 438 Y HN 0.168 nan 8.280 nan 0.000 0.520 439 A N 0.054 122.962 122.820 0.147 0.000 1.849 439 A HA -0.285 4.026 4.320 -0.015 0.000 0.217 439 A C 2.423 180.130 177.584 0.204 0.000 1.202 439 A CA 3.049 55.144 52.037 0.097 0.000 0.629 439 A CB -1.773 17.306 19.000 0.132 0.000 0.834 439 A HN 0.674 nan 8.150 nan 0.000 0.447 440 V N -2.093 117.911 119.914 0.151 0.000 2.358 440 V HA -0.151 3.960 4.120 -0.015 0.000 0.246 440 V C 2.253 178.373 176.094 0.044 0.000 1.047 440 V CA 3.119 65.482 62.300 0.106 0.000 1.035 440 V CB -1.350 30.510 31.823 0.062 0.000 0.658 440 V HN 0.552 nan 8.190 nan 0.000 0.452 441 T N 0.556 115.116 114.554 0.009 0.000 2.962 441 T HA -0.075 4.266 4.350 -0.015 0.000 0.270 441 T C 1.244 175.899 174.700 -0.076 0.000 1.088 441 T CA 1.820 63.900 62.100 -0.033 0.000 1.127 441 T CB -0.652 68.204 68.868 -0.021 0.000 0.883 441 T HN 0.649 nan 8.240 nan 0.000 0.493 442 N N 0.142 118.787 118.700 -0.091 0.000 2.295 442 N HA 0.328 5.059 4.740 -0.015 0.000 0.221 442 N C 1.034 176.491 175.510 -0.089 0.000 1.129 442 N CA 0.615 53.616 53.050 -0.082 0.000 0.836 442 N CB 0.266 38.670 38.487 -0.138 0.000 1.040 442 N HN 0.422 nan 8.380 nan 0.000 0.494 443 G N -0.268 108.497 108.800 -0.059 0.000 2.162 443 G HA2 -0.329 3.623 3.960 -0.015 0.000 0.260 443 G HA3 -0.329 3.623 3.960 -0.015 0.000 0.260 443 G C 0.624 175.412 174.900 -0.187 0.000 0.976 443 G CA -0.002 45.007 45.100 -0.152 0.000 0.655 443 G HN 0.417 nan 8.290 nan 0.000 0.533 444 F N 0.162 120.083 119.950 -0.049 0.000 2.771 444 F HA 0.266 4.784 4.527 -0.014 0.000 0.299 444 F C 2.573 178.311 175.800 -0.103 0.000 1.177 444 F CA 1.064 59.066 58.000 0.003 0.000 1.450 444 F CB 0.033 39.116 39.000 0.138 0.000 1.114 444 F HN 0.233 nan 8.300 nan 0.000 0.587 445 M N -1.423 118.160 119.600 -0.027 0.000 2.331 445 M HA 0.083 4.554 4.480 -0.015 0.000 0.266 445 M C 0.806 176.970 176.300 -0.226 0.000 1.055 445 M CA 0.387 55.543 55.300 -0.239 0.000 1.048 445 M CB -0.239 32.294 32.600 -0.111 0.000 1.460 445 M HN -0.049 nan 8.290 nan 0.000 0.519 446 D N 2.022 122.324 120.400 -0.164 0.000 2.144 446 D HA -0.156 4.475 4.640 -0.015 0.000 0.200 446 D C 1.515 177.724 176.300 -0.152 0.000 0.978 446 D CA 1.496 55.410 54.000 -0.144 0.000 0.833 446 D CB -0.222 40.500 40.800 -0.131 0.000 0.961 446 D HN 0.491 nan 8.370 nan 0.000 0.470 447 D N -0.090 120.205 120.400 -0.174 0.000 2.317 447 D HA -0.095 4.536 4.640 -0.015 0.000 0.211 447 D C 0.799 176.984 176.300 -0.191 0.000 0.966 447 D CA -0.091 53.813 54.000 -0.160 0.000 0.876 447 D CB 0.112 40.822 40.800 -0.149 0.000 0.927 447 D HN 0.110 nan 8.370 nan 0.000 0.519 448 I N 1.682 122.091 120.570 -0.269 0.000 2.612 448 I HA 0.226 4.387 4.170 -0.015 0.000 0.295 448 I C -1.694 174.294 176.117 -0.215 0.000 1.011 448 I CA -2.663 58.446 61.300 -0.319 0.000 1.326 448 I CB 1.001 38.634 38.000 -0.611 0.000 1.427 448 I HN -0.214 nan 8.210 nan 0.000 0.537 449 P HA 0.062 nan 4.420 nan 0.000 0.302 449 P C 0.531 177.775 177.300 -0.094 0.000 1.301 449 P CA 0.065 63.102 63.100 -0.106 0.000 0.770 449 P CB 0.424 32.076 31.700 -0.080 0.000 1.458 450 V N -1.801 118.078 119.914 -0.060 0.000 3.250 450 V HA -0.000 4.111 4.120 -0.015 0.000 0.240 450 V C 1.816 177.895 176.094 -0.025 0.000 1.275 450 V CA 0.717 62.990 62.300 -0.045 0.000 1.206 450 V CB -1.134 30.669 31.823 -0.032 0.000 0.976 450 V HN 0.480 nan 8.190 nan 0.000 0.467 451 E N 0.702 120.890 120.200 -0.019 0.000 2.515 451 E HA -0.155 4.186 4.350 -0.015 0.000 0.201 451 E C 0.664 177.264 176.600 -0.001 0.000 1.071 451 E CA 1.224 57.620 56.400 -0.008 0.000 0.880 451 E CB -0.104 29.592 29.700 -0.007 0.000 0.828 451 E HN 0.456 nan 8.360 nan 0.000 0.540 452 D N 0.002 120.395 120.400 -0.011 0.000 2.433 452 D HA 0.076 4.707 4.640 -0.015 0.000 0.211 452 D C 1.493 177.817 176.300 0.041 0.000 1.114 452 D CA -0.037 53.967 54.000 0.006 0.000 0.837 452 D CB 0.850 41.633 40.800 -0.030 0.000 0.984 452 D HN 0.054 nan 8.370 nan 0.000 0.505 453 V N 1.160 121.088 119.914 0.023 0.000 2.307 453 V HA -0.184 3.927 4.120 -0.015 0.000 0.245 453 V C 2.482 178.652 176.094 0.128 0.000 1.045 453 V CA 1.319 63.656 62.300 0.062 0.000 1.024 453 V CB -0.148 31.684 31.823 0.014 0.000 0.651 453 V HN 0.167 nan 8.190 nan 0.000 0.449 454 R N 0.929 121.475 120.500 0.077 0.000 2.083 454 R HA -0.203 4.128 4.340 -0.015 0.000 0.237 454 R C 2.388 178.740 176.300 0.088 0.000 1.137 454 R CA 2.059 58.199 56.100 0.068 0.000 0.951 454 R CB -0.744 29.578 30.300 0.038 0.000 0.851 454 R HN 0.676 nan 8.270 nan 0.000 0.434 455 R N -0.497 120.065 120.500 0.103 0.000 2.073 455 R HA -0.038 4.293 4.340 -0.015 0.000 0.229 455 R C 2.213 178.608 176.300 0.158 0.000 1.120 455 R CA 1.203 57.368 56.100 0.108 0.000 0.967 455 R CB -1.007 29.351 30.300 0.096 0.000 0.862 455 R HN 0.102 nan 8.270 nan 0.000 0.436 456 F N 2.600 122.585 119.950 0.060 0.000 2.250 456 F HA -0.167 4.352 4.527 -0.014 0.000 0.301 456 F C 2.321 178.193 175.800 0.119 0.000 1.077 456 F CA 1.802 59.874 58.000 0.120 0.000 1.348 456 F CB 0.003 39.044 39.000 0.068 0.000 1.040 456 F HN 0.190 nan 8.300 nan 0.000 0.509 457 E N 0.224 120.496 120.200 0.121 0.000 2.042 457 E HA -0.238 4.104 4.350 -0.015 0.000 0.189 457 E C 2.203 178.758 176.600 -0.075 0.000 0.974 457 E CA 1.039 57.437 56.400 -0.003 0.000 0.806 457 E CB -0.420 29.316 29.700 0.060 0.000 0.769 457 E HN 0.632 nan 8.360 nan 0.000 0.451 458 E N 0.408 120.600 120.200 -0.015 0.000 2.118 458 E HA -0.224 4.118 4.350 -0.015 0.000 0.195 458 E C 1.642 178.215 176.600 -0.046 0.000 0.992 458 E CA 1.467 57.856 56.400 -0.019 0.000 0.804 458 E CB 0.091 29.800 29.700 0.016 0.000 0.741 458 E HN 0.334 nan 8.360 nan 0.000 0.458 459 E N 0.149 120.320 120.200 -0.048 0.000 2.318 459 E HA -0.005 4.336 4.350 -0.015 0.000 0.193 459 E C 2.086 178.500 176.600 -0.310 0.000 0.998 459 E CA -0.071 56.312 56.400 -0.029 0.000 0.859 459 E CB 0.151 29.934 29.700 0.138 0.000 0.812 459 E HN 0.319 nan 8.360 nan 0.000 0.492 460 L N 0.881 121.716 121.223 -0.647 0.000 2.056 460 L HA -0.143 4.188 4.340 -0.015 0.000 0.207 460 L C 2.112 178.665 176.870 -0.528 0.000 1.078 460 L CA 1.093 55.181 54.840 -1.253 0.000 0.749 460 L CB -0.031 41.431 42.059 -0.996 0.000 0.901 460 L HN 0.213 nan 8.230 nan 0.000 0.433 461 L N -0.602 120.450 121.223 -0.287 0.000 2.027 461 L HA -0.190 4.141 4.340 -0.015 0.000 0.206 461 L C 2.796 179.605 176.870 -0.103 0.000 1.074 461 L CA 1.443 56.191 54.840 -0.152 0.000 0.745 461 L CB -0.676 41.321 42.059 -0.103 0.000 0.898 461 L HN 0.348 nan 8.230 nan 0.000 0.433 462 S N 0.096 115.752 115.700 -0.074 0.000 2.420 462 S HA -0.274 4.187 4.470 -0.015 0.000 0.237 462 S C 1.833 176.432 174.600 -0.002 0.000 1.023 462 S CA 1.474 59.658 58.200 -0.027 0.000 0.991 462 S CB -0.965 62.238 63.200 0.006 0.000 0.792 462 S HN 0.456 nan 8.310 nan 0.000 0.488 463 F N 2.453 122.297 119.950 -0.177 0.000 2.206 463 F HA 0.087 4.606 4.527 -0.014 0.000 0.298 463 F C 2.188 177.913 175.800 -0.126 0.000 1.090 463 F CA 1.073 58.988 58.000 -0.142 0.000 1.323 463 F CB -0.318 38.524 39.000 -0.264 0.000 1.028 463 F HN 0.050 nan 8.300 nan 0.000 0.492 464 M N 0.328 119.747 119.600 -0.301 0.000 2.156 464 M HA -0.052 4.419 4.480 -0.015 0.000 0.264 464 M C 2.197 178.347 176.300 -0.251 0.000 1.067 464 M CA 1.347 56.437 55.300 -0.350 0.000 1.131 464 M CB -1.285 31.209 32.600 -0.177 0.000 1.368 464 M HN 0.148 nan 8.290 nan 0.000 0.416 465 R N 0.395 120.798 120.500 -0.163 0.000 2.159 465 R HA -0.077 4.254 4.340 -0.015 0.000 0.237 465 R C 2.080 178.308 176.300 -0.120 0.000 1.131 465 R CA 1.522 57.553 56.100 -0.116 0.000 0.982 465 R CB -0.369 29.885 30.300 -0.078 0.000 0.868 465 R HN 0.420 nan 8.270 nan 0.000 0.453 466 A N -0.083 122.649 122.820 -0.147 0.000 2.197 466 A HA 0.090 4.402 4.320 -0.015 0.000 0.210 466 A C 1.239 178.720 177.584 -0.172 0.000 1.180 466 A CA 0.221 52.182 52.037 -0.127 0.000 0.846 466 A CB 0.279 19.227 19.000 -0.086 0.000 0.884 466 A HN 0.157 nan 8.150 nan 0.000 0.487 467 N N -0.674 117.854 118.700 -0.288 0.000 2.905 467 N HA 0.068 4.799 4.740 -0.015 0.000 0.237 467 N C 0.136 175.476 175.510 -0.282 0.000 1.017 467 N CA 0.535 53.392 53.050 -0.322 0.000 1.127 467 N CB -0.281 37.880 38.487 -0.543 0.000 1.608 467 N HN -0.025 nan 8.380 nan 0.000 0.522 468 K N 2.163 122.342 120.400 -0.369 0.000 2.911 468 K HA 0.109 4.420 4.320 -0.015 0.000 0.239 468 K C 0.254 176.758 176.600 -0.161 0.000 1.090 468 K CA 0.020 56.165 56.287 -0.238 0.000 1.225 468 K CB -0.499 31.859 32.500 -0.236 0.000 1.087 468 K HN 0.215 nan 8.250 nan 0.000 0.464 469 D N -0.451 119.864 120.400 -0.142 0.000 2.221 469 D HA -0.140 4.491 4.640 -0.015 0.000 0.204 469 D C 1.031 177.292 176.300 -0.066 0.000 0.982 469 D CA 1.351 55.292 54.000 -0.098 0.000 0.857 469 D CB 0.399 41.149 40.800 -0.084 0.000 0.934 469 D HN 0.117 nan 8.370 nan 0.000 0.475 470 S N -0.237 115.423 115.700 -0.066 0.000 2.368 470 S HA -0.217 4.244 4.470 -0.015 0.000 0.226 470 S C 2.076 176.662 174.600 -0.024 0.000 1.044 470 S CA 1.022 59.196 58.200 -0.043 0.000 1.062 470 S CB -0.497 62.670 63.200 -0.055 0.000 0.931 470 S HN 0.348 nan 8.310 nan 0.000 0.440 471 L N 0.773 121.965 121.223 -0.053 0.000 2.046 471 L HA -0.084 4.247 4.340 -0.015 0.000 0.208 471 L C 2.424 179.296 176.870 0.004 0.000 1.077 471 L CA 1.007 55.820 54.840 -0.044 0.000 0.747 471 L CB -0.525 41.484 42.059 -0.083 0.000 0.896 471 L HN 0.280 nan 8.230 nan 0.000 0.432 472 L N -0.411 120.793 121.223 -0.031 0.000 1.994 472 L HA -0.250 4.081 4.340 -0.015 0.000 0.208 472 L C 2.225 179.086 176.870 -0.015 0.000 1.071 472 L CA 1.554 56.375 54.840 -0.033 0.000 0.745 472 L CB -0.476 41.548 42.059 -0.057 0.000 0.892 472 L HN 0.284 nan 8.230 nan 0.000 0.431 473 D N -1.067 119.327 120.400 -0.010 0.000 2.219 473 D HA -0.240 4.391 4.640 -0.015 0.000 0.205 473 D C 2.023 178.325 176.300 0.003 0.000 0.970 473 D CA 0.867 54.860 54.000 -0.013 0.000 0.851 473 D CB 0.103 40.894 40.800 -0.015 0.000 0.943 473 D HN 0.332 nan 8.370 nan 0.000 0.488 474 H N -0.377 118.660 119.070 -0.055 0.000 2.421 474 H HA 0.001 4.548 4.556 -0.015 0.000 0.298 474 H C 1.807 177.105 175.328 -0.051 0.000 1.087 474 H CA 1.513 57.530 56.048 -0.051 0.000 1.330 474 H CB -0.072 29.656 29.762 -0.057 0.000 1.388 474 H HN 0.226 nan 8.280 nan 0.000 0.526 475 I N -0.399 120.119 120.570 -0.087 0.000 2.716 475 I HA -0.074 4.087 4.170 -0.015 0.000 0.259 475 I C 2.111 178.157 176.117 -0.119 0.000 1.172 475 I CA 0.462 61.687 61.300 -0.125 0.000 1.478 475 I CB -0.165 37.807 38.000 -0.047 0.000 1.104 475 I HN 0.200 nan 8.210 nan 0.000 0.439 476 R N 0.528 120.975 120.500 -0.089 0.000 2.189 476 R HA -0.048 4.283 4.340 -0.015 0.000 0.223 476 R C 0.291 176.536 176.300 -0.091 0.000 1.092 476 R CA 0.629 56.683 56.100 -0.076 0.000 0.989 476 R CB -0.090 30.176 30.300 -0.057 0.000 0.876 476 R HN 0.247 nan 8.270 nan 0.000 0.457 477 Q N 0.155 119.878 119.800 -0.128 0.000 2.348 477 Q HA 0.086 4.417 4.340 -0.015 0.000 0.265 477 Q C -0.868 175.019 176.000 -0.188 0.000 0.998 477 Q CA -0.073 55.653 55.803 -0.129 0.000 0.831 477 Q CB 1.977 30.652 28.738 -0.105 0.000 1.251 477 Q HN 0.042 nan 8.270 nan 0.000 0.456 478 T N 1.983 116.458 114.554 -0.131 0.000 2.773 478 T HA -0.208 4.133 4.350 -0.015 0.000 0.474 478 T C 0.267 174.854 174.700 -0.188 0.000 0.782 478 T CA 0.693 62.716 62.100 -0.127 0.000 2.454 478 T CB -0.957 67.851 68.868 -0.101 0.000 1.629 478 T HN 0.775 nan 8.240 nan 0.000 0.500 479 G N 3.259 111.970 108.800 -0.149 0.000 2.508 479 G HA2 0.443 4.394 3.960 -0.015 0.000 0.301 479 G HA3 0.443 4.394 3.960 -0.015 0.000 0.301 479 G C 0.710 175.548 174.900 -0.104 0.000 0.965 479 G CA -0.041 44.965 45.100 -0.156 0.000 1.339 479 G HN 0.908 nan 8.290 nan 0.000 0.455 480 E N 2.782 122.916 120.200 -0.110 0.000 2.562 480 E HA 0.137 4.478 4.350 -0.015 0.000 0.214 480 E C 1.517 178.128 176.600 0.017 0.000 0.979 480 E CA -0.173 56.211 56.400 -0.027 0.000 1.002 480 E CB 0.276 29.972 29.700 -0.006 0.000 1.048 480 E HN 0.563 nan 8.360 nan 0.000 0.488 481 L N -1.560 119.697 121.223 0.057 0.000 2.962 481 L HA -0.150 4.181 4.340 -0.015 0.000 0.424 481 L C -1.871 175.070 176.870 0.118 0.000 0.702 481 L CA 1.426 56.320 54.840 0.090 0.000 3.054 481 L CB -3.144 38.873 42.059 -0.070 0.000 0.739 481 L HN 0.037 nan 8.230 nan 0.000 0.730 482 P HA -0.157 nan 4.420 nan 0.000 0.237 482 P C 0.370 177.581 177.300 -0.149 0.000 1.370 482 P CA 1.723 64.815 63.100 -0.014 0.000 1.019 482 P CB -0.146 31.586 31.700 0.052 0.000 0.662 483 D N -3.125 117.183 120.400 -0.154 0.000 2.737 483 D HA -0.167 4.464 4.640 -0.015 0.000 0.233 483 D C -0.165 176.075 176.300 -0.100 0.000 1.155 483 D CA 1.194 55.105 54.000 -0.150 0.000 0.667 483 D CB -1.556 39.100 40.800 -0.240 0.000 1.060 483 D HN 0.304 nan 8.370 nan 0.000 0.427 484 T N -0.866 113.649 114.554 -0.064 0.000 2.795 484 T HA 0.222 4.563 4.350 -0.015 0.000 0.314 484 T C 1.200 175.922 174.700 0.036 0.000 1.069 484 T CA 1.207 63.297 62.100 -0.018 0.000 1.071 484 T CB 0.882 69.776 68.868 0.043 0.000 0.988 484 T HN 0.327 nan 8.240 nan 0.000 0.543 485 K N 0.382 120.841 120.400 0.099 0.000 4.018 485 K HA -0.169 4.142 4.320 -0.015 0.000 0.416 485 K C 1.466 178.112 176.600 0.077 0.000 0.464 485 K CA 2.257 58.608 56.287 0.107 0.000 1.816 485 K CB -1.638 30.909 32.500 0.079 0.000 0.928 485 K HN 0.849 nan 8.250 nan 0.000 0.497 486 E N 0.941 121.160 120.200 0.031 0.000 2.106 486 E HA -0.101 4.240 4.350 -0.015 0.000 0.192 486 E C 1.897 178.505 176.600 0.013 0.000 0.984 486 E CA 1.045 57.453 56.400 0.013 0.000 0.806 486 E CB -0.085 29.598 29.700 -0.027 0.000 0.750 486 E HN 0.347 nan 8.360 nan 0.000 0.458 487 L N 1.537 122.753 121.223 -0.012 0.000 1.994 487 L HA -0.201 4.131 4.340 -0.015 0.000 0.208 487 L C 1.449 178.336 176.870 0.027 0.000 1.071 487 L CA 2.239 57.054 54.840 -0.040 0.000 0.745 487 L CB -1.066 40.902 42.059 -0.151 0.000 0.892 487 L HN 0.036 nan 8.230 nan 0.000 0.431 488 D N 0.121 120.594 120.400 0.123 0.000 2.144 488 D HA -0.137 4.494 4.640 -0.015 0.000 0.199 488 D C 2.236 178.659 176.300 0.206 0.000 0.984 488 D CA 1.435 55.564 54.000 0.216 0.000 0.834 488 D CB 0.001 41.047 40.800 0.411 0.000 0.955 488 D HN 0.455 nan 8.370 nan 0.000 0.465 489 A N 1.006 123.920 122.820 0.157 0.000 1.855 489 A HA 0.011 4.322 4.320 -0.015 0.000 0.215 489 A C 2.313 179.988 177.584 0.151 0.000 1.191 489 A CA 1.981 54.106 52.037 0.146 0.000 0.613 489 A CB -1.111 17.952 19.000 0.105 0.000 0.829 489 A HN 0.221 nan 8.150 nan 0.000 0.442 490 A N -0.082 122.814 122.820 0.127 0.000 1.948 490 A HA -0.177 4.134 4.320 -0.015 0.000 0.220 490 A C 2.145 179.883 177.584 0.256 0.000 1.177 490 A CA 1.764 53.907 52.037 0.177 0.000 0.636 490 A CB -0.686 18.374 19.000 0.100 0.000 0.815 490 A HN 0.534 nan 8.150 nan 0.000 0.449 491 I N -1.276 119.375 120.570 0.135 0.000 2.163 491 I HA -0.223 3.939 4.170 -0.015 0.000 0.240 491 I C 2.531 178.769 176.117 0.202 0.000 1.081 491 I CA 1.827 63.184 61.300 0.094 0.000 1.353 491 I CB -0.368 37.484 38.000 -0.247 0.000 1.054 491 I HN 0.339 nan 8.210 nan 0.000 0.407 492 E N 0.816 121.157 120.200 0.234 0.000 2.265 492 E HA -0.205 4.136 4.350 -0.015 0.000 0.196 492 E C 1.751 178.456 176.600 0.176 0.000 0.996 492 E CA 0.866 57.416 56.400 0.251 0.000 0.832 492 E CB 0.071 29.927 29.700 0.259 0.000 0.756 492 E HN 0.266 nan 8.360 nan 0.000 0.491 493 E N -1.148 119.164 120.200 0.188 0.000 2.511 493 E HA -0.085 4.257 4.350 -0.015 0.000 0.196 493 E C 0.946 177.623 176.600 0.128 0.000 1.066 493 E CA 0.224 56.734 56.400 0.185 0.000 0.871 493 E CB 0.086 29.930 29.700 0.240 0.000 0.863 493 E HN 0.392 nan 8.360 nan 0.000 0.520 494 F N -0.038 119.786 119.950 -0.209 0.000 2.711 494 F HA 0.241 4.759 4.527 -0.015 0.000 0.296 494 F C 1.098 176.811 175.800 -0.144 0.000 1.096 494 F CA -0.203 57.479 58.000 -0.530 0.000 1.280 494 F CB 0.377 38.493 39.000 -1.474 0.000 1.060 494 F HN -0.313 nan 8.300 nan 0.000 0.608 495 K N 1.185 121.489 120.400 -0.160 0.000 2.797 495 K HA 0.027 4.338 4.320 -0.015 0.000 0.307 495 K C 0.610 177.108 176.600 -0.170 0.000 1.072 495 K CA 0.323 56.540 56.287 -0.117 0.000 0.981 495 K CB -0.080 32.550 32.500 0.217 0.000 1.078 495 K HN -0.022 nan 8.250 nan 0.000 0.459 496 K N -1.788 118.573 120.400 -0.065 0.000 3.547 496 K HA -0.223 4.088 4.320 -0.015 0.000 0.309 496 K C 1.039 177.527 176.600 -0.185 0.000 1.324 496 K CA 1.395 57.652 56.287 -0.051 0.000 0.988 496 K CB -2.038 30.509 32.500 0.078 0.000 1.261 496 K HN 0.984 nan 8.250 nan 0.000 0.444 497 G N 1.205 109.753 108.800 -0.421 0.000 5.359 497 G HA2 -0.493 3.459 3.960 -0.015 0.000 0.333 497 G HA3 -0.493 3.459 3.960 -0.015 0.000 0.333 497 G C 0.792 175.080 174.900 -1.020 0.000 1.365 497 G CA 2.136 46.897 45.100 -0.565 0.000 1.008 497 G HN 1.067 nan 8.290 nan 0.000 0.816 498 F N -1.744 118.149 119.950 -0.095 0.000 3.030 498 F HA -0.189 4.329 4.527 -0.014 0.000 0.302 498 F C 0.661 176.427 175.800 -0.056 0.000 0.749 498 F CA 2.217 60.170 58.000 -0.078 0.000 1.040 498 F CB -2.128 36.817 39.000 -0.093 0.000 1.383 498 F HN 1.683 nan 8.300 nan 0.000 0.368 499 T N -0.185 114.341 114.554 -0.047 0.000 4.519 499 T HA 0.456 4.798 4.350 -0.015 0.000 0.261 499 T C -2.096 172.583 174.700 -0.035 0.000 0.931 499 T CA -0.167 61.945 62.100 0.020 0.000 1.158 499 T CB -0.164 68.772 68.868 0.113 0.000 0.926 499 T HN 0.262 nan 8.240 nan 0.000 0.504 500 P HA 0.000 nan 4.420 nan 0.000 0.216 500 P CA 0.000 63.062 63.100 -0.064 0.000 0.800 500 P CB 0.000 31.640 31.700 -0.100 0.000 0.726