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 3lso_1_A DATA FIRST_RESID 44 DATA SEQUENCE NTVTSDVDcS VSAAWGLYKF NQKSNFSAEF EXPESVKAGT GFDALIKIKD DATA SEQUENCE ISVSNDNLSG YKNAKLTKSS IRINVGKNVK LDGNQPGLSL SNGVLSINDH DATA SEQUENCE LKASLEGNSL RISAAPITVR LQALTEGTLT FIPEKTILTN TASVDGYTAN DATA SEQUENCE TTcTTNADKP FATVKVDPAD GLTITAPESA SIKQDVQITA TVPEKLNEKX DATA SEQUENCE DGKVQFFVNH IAAGDPVPVT EDNXASTSII FDTSGSKTIT ARFIDAEGYN DATA SEQUENCE PAPDGETIIP VVTELDTKKP EDTDSYTGLI NGSATSLLKP AKVXPGEKVS DATA SEQUENCE VSASLLPNKA PIRVYEIGIN APEDVKYIDG TGKTNYSSKL ATTGSVFSSP DATA SEQUENCE GSGYYDPEWK NESKKPNESY RGFHSDTSYS VVDTSPQTVS AEFEIPKTLA DATA SEQUENCE PGIYXFQXGV YKYSNSLKDL VSIPETAFEI AGPDLPALPE RKIKP 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 44 N HA 0.000 nan 4.740 nan 0.000 0.220 44 N C 0.000 175.590 175.510 0.134 0.000 1.280 44 N CA 0.000 53.103 53.050 0.088 0.000 0.885 44 N CB 0.000 38.545 38.487 0.097 0.000 1.341 45 T N 1.064 115.678 114.554 0.101 0.000 2.782 45 T HA 0.585 4.934 4.350 -0.002 0.000 0.298 45 T C 0.200 174.973 174.700 0.121 0.000 0.944 45 T CA -0.310 61.857 62.100 0.112 0.000 1.001 45 T CB -0.365 68.538 68.868 0.058 0.000 0.932 45 T HN 0.493 nan 8.240 nan 0.000 0.524 46 V N 4.014 124.053 119.914 0.208 0.000 2.406 46 V HA 0.425 4.544 4.120 -0.002 0.000 0.272 46 V C 0.932 177.122 176.094 0.159 0.000 1.043 46 V CA -0.659 61.741 62.300 0.166 0.000 0.915 46 V CB 1.201 33.112 31.823 0.146 0.000 0.988 46 V HN 0.900 nan 8.190 nan 0.000 0.466 47 T N 4.023 118.624 114.554 0.079 0.000 2.902 47 T HA 0.670 5.019 4.350 -0.002 0.000 0.283 47 T C -0.369 174.374 174.700 0.071 0.000 1.009 47 T CA -0.337 61.807 62.100 0.074 0.000 1.051 47 T CB 0.982 69.875 68.868 0.043 0.000 0.999 47 T HN 0.931 nan 8.240 nan 0.000 0.474 48 S N 2.866 118.635 115.700 0.115 0.000 2.605 48 S HA 0.377 4.846 4.470 -0.002 0.000 0.279 48 S C -1.482 173.196 174.600 0.130 0.000 1.166 48 S CA -1.288 56.972 58.200 0.100 0.000 0.975 48 S CB 1.002 64.257 63.200 0.091 0.000 1.111 48 S HN 0.770 nan 8.310 nan 0.000 0.465 49 D N 1.611 122.062 120.400 0.084 0.000 2.341 49 D HA 0.509 5.148 4.640 -0.002 0.000 0.245 49 D C 0.638 176.983 176.300 0.074 0.000 1.106 49 D CA -0.570 53.479 54.000 0.082 0.000 0.905 49 D CB 1.018 41.852 40.800 0.055 0.000 1.202 49 D HN 0.721 nan 8.370 nan 0.000 0.426 50 V N -2.406 117.553 119.914 0.075 0.000 3.001 50 V HA 0.589 4.708 4.120 -0.002 0.000 0.314 50 V C -0.796 175.315 176.094 0.029 0.000 1.099 50 V CA -1.020 61.310 62.300 0.050 0.000 0.989 50 V CB 2.150 34.008 31.823 0.060 0.000 1.040 50 V HN 0.529 nan 8.190 nan 0.000 0.434 51 D N 1.568 121.971 120.400 0.006 0.000 2.440 51 D HA 0.500 5.139 4.640 -0.002 0.000 0.239 51 D C -0.998 175.285 176.300 -0.029 0.000 1.084 51 D CA -0.006 53.990 54.000 -0.006 0.000 0.843 51 D CB 1.347 42.141 40.800 -0.009 0.000 1.097 51 D HN 0.865 nan 8.370 nan 0.000 0.531 52 c N 2.410 120.987 118.600 -0.039 0.000 2.319 52 c HA 0.595 5.164 4.570 -0.002 0.000 0.335 52 c C 0.445 174.452 174.090 -0.139 0.000 1.274 52 c CA -0.678 55.603 56.329 -0.081 0.000 1.806 52 c CB 0.620 43.086 42.510 -0.072 0.000 2.329 52 c HN 0.488 nan 8.230 nan 0.000 0.524 53 S N 1.833 117.436 115.700 -0.162 0.000 2.437 53 S HA 0.563 5.032 4.470 -0.002 0.000 0.305 53 S C -0.352 174.062 174.600 -0.310 0.000 1.109 53 S CA -0.484 57.584 58.200 -0.219 0.000 1.099 53 S CB 1.152 64.263 63.200 -0.148 0.000 1.004 53 S HN 0.536 nan 8.310 nan 0.000 0.475 54 V N 2.824 122.428 119.914 -0.517 0.000 2.417 54 V HA 0.554 4.673 4.120 -0.002 0.000 0.291 54 V C 0.087 175.940 176.094 -0.402 0.000 1.024 54 V CA -0.539 61.418 62.300 -0.572 0.000 0.861 54 V CB 1.774 32.926 31.823 -1.118 0.000 0.985 54 V HN 0.821 nan 8.190 nan 0.000 0.436 55 S N 3.701 119.260 115.700 -0.235 0.000 2.456 55 S HA 0.851 5.320 4.470 -0.002 0.000 0.316 55 S C -0.278 174.262 174.600 -0.099 0.000 1.089 55 S CA -0.022 58.096 58.200 -0.137 0.000 1.101 55 S CB 0.979 64.128 63.200 -0.085 0.000 0.995 55 S HN 1.119 nan 8.310 nan 0.000 0.468 56 A N 3.422 126.219 122.820 -0.038 0.000 2.479 56 A HA 0.903 5.222 4.320 -0.002 0.000 0.296 56 A C 0.442 177.998 177.584 -0.047 0.000 1.121 56 A CA -0.301 51.719 52.037 -0.028 0.000 0.743 56 A CB 0.790 19.858 19.000 0.114 0.000 1.323 56 A HN 2.248 nan 8.150 nan 0.000 0.415 57 A N 0.243 122.920 122.820 -0.238 0.000 2.610 57 A HA -0.098 4.221 4.320 -0.002 0.000 0.299 57 A C 0.607 178.248 177.584 0.096 0.000 1.487 57 A CA 1.141 53.008 52.037 -0.282 0.000 0.743 57 A CB -2.450 16.508 19.000 -0.070 0.000 1.070 57 A HN 2.050 nan 8.150 nan 0.000 0.439 58 W N -2.850 118.514 121.300 0.107 0.000 4.435 58 W HA -0.211 4.447 4.660 -0.002 0.000 0.351 58 W C 1.424 177.977 176.519 0.057 0.000 1.319 58 W CA 1.147 58.536 57.345 0.072 0.000 0.791 58 W CB -2.182 27.321 29.460 0.073 0.000 2.419 58 W HN 2.565 nan 8.180 nan 0.000 1.406 59 G N -0.841 108.054 108.800 0.158 0.000 2.179 59 G HA2 -0.371 3.588 3.960 -0.002 0.000 0.260 59 G HA3 -0.371 3.588 3.960 -0.002 0.000 0.260 59 G C 0.781 175.761 174.900 0.134 0.000 0.977 59 G CA 0.378 45.545 45.100 0.112 0.000 0.641 59 G HN 0.379 nan 8.290 nan 0.000 0.533 60 L N -1.120 120.219 121.223 0.194 0.000 2.465 60 L HA 0.253 4.592 4.340 -0.002 0.000 0.224 60 L C 1.006 178.012 176.870 0.226 0.000 1.145 60 L CA 0.759 55.715 54.840 0.193 0.000 0.834 60 L CB 0.151 42.344 42.059 0.223 0.000 0.944 60 L HN 0.365 nan 8.230 nan 0.000 0.451 61 Y N 0.794 121.123 120.300 0.048 0.000 2.541 61 Y HA 0.360 4.909 4.550 -0.001 0.000 0.350 61 Y C -0.580 175.388 175.900 0.114 0.000 1.075 61 Y CA -1.405 56.732 58.100 0.062 0.000 1.302 61 Y CB 0.253 38.718 38.460 0.009 0.000 1.094 61 Y HN -0.159 nan 8.280 nan 0.000 0.579 62 K N 5.832 126.156 120.400 -0.126 0.000 2.183 62 K HA 0.621 4.940 4.320 -0.002 0.000 0.274 62 K C -1.295 175.222 176.600 -0.139 0.000 1.009 62 K CA -0.640 55.545 56.287 -0.171 0.000 0.888 62 K CB 1.440 33.893 32.500 -0.078 0.000 1.078 62 K HN 0.502 nan 8.250 nan 0.000 0.459 63 F N -0.891 118.857 119.950 -0.336 0.000 2.631 63 F HA 0.455 4.981 4.527 -0.002 0.000 0.308 63 F C -0.854 174.864 175.800 -0.136 0.000 1.097 63 F CA -1.198 56.659 58.000 -0.238 0.000 0.952 63 F CB 1.234 40.057 39.000 -0.295 0.000 1.307 63 F HN 0.253 nan 8.300 nan 0.000 0.450 64 N N 1.497 120.234 118.700 0.062 0.000 2.508 64 N HA 0.434 5.173 4.740 -0.002 0.000 0.285 64 N C -1.573 174.010 175.510 0.123 0.000 1.144 64 N CA -0.345 52.708 53.050 0.005 0.000 0.978 64 N CB 1.845 40.337 38.487 0.009 0.000 1.180 64 N HN 0.734 nan 8.380 nan 0.000 0.484 65 Q N 1.417 121.244 119.800 0.046 0.000 2.320 65 Q HA 0.275 4.615 4.340 -0.002 0.000 0.272 65 Q C -1.739 174.290 176.000 0.049 0.000 1.023 65 Q CA -0.748 55.113 55.803 0.096 0.000 0.855 65 Q CB 1.255 30.064 28.738 0.119 0.000 1.367 65 Q HN 0.264 nan 8.270 nan 0.000 0.406 66 K N 1.602 122.037 120.400 0.059 0.000 2.118 66 K HA 0.844 5.163 4.320 -0.002 0.000 0.254 66 K C -0.771 175.863 176.600 0.057 0.000 0.961 66 K CA -0.678 55.638 56.287 0.047 0.000 0.876 66 K CB 1.945 34.470 32.500 0.042 0.000 1.077 66 K HN 0.664 nan 8.250 nan 0.000 0.440 67 S N 0.538 116.273 115.700 0.059 0.000 2.683 67 S HA 0.364 4.833 4.470 -0.002 0.000 0.269 67 S C -1.815 172.837 174.600 0.087 0.000 1.165 67 S CA -0.843 57.401 58.200 0.073 0.000 0.840 67 S CB 1.178 64.428 63.200 0.084 0.000 1.169 67 S HN 0.622 nan 8.310 nan 0.000 0.490 68 N N 1.142 119.903 118.700 0.102 0.000 2.346 68 N HA 0.442 5.181 4.740 -0.002 0.000 0.289 68 N C -1.969 173.646 175.510 0.175 0.000 1.027 68 N CA -0.247 52.874 53.050 0.119 0.000 0.864 68 N CB 1.636 40.167 38.487 0.073 0.000 1.370 68 N HN 0.452 nan 8.380 nan 0.000 0.481 69 F N 1.807 121.798 119.950 0.069 0.000 2.415 69 F HA 0.381 4.907 4.527 -0.002 0.000 0.348 69 F C -0.056 175.820 175.800 0.128 0.000 1.119 69 F CA -0.338 57.718 58.000 0.094 0.000 1.069 69 F CB 1.166 40.231 39.000 0.109 0.000 1.124 69 F HN 0.191 nan 8.300 nan 0.000 0.472 70 S N 4.672 120.038 115.700 -0.556 0.000 2.614 70 S HA 0.894 5.363 4.470 -0.002 0.000 0.288 70 S C -1.313 173.057 174.600 -0.384 0.000 1.137 70 S CA -0.283 57.749 58.200 -0.280 0.000 0.992 70 S CB 0.921 64.047 63.200 -0.122 0.000 1.026 70 S HN 1.079 nan 8.310 nan 0.000 0.486 71 A N 3.468 126.237 122.820 -0.086 0.000 2.520 71 A HA 0.700 5.019 4.320 -0.002 0.000 0.298 71 A C -1.017 176.674 177.584 0.178 0.000 1.051 71 A CA -0.679 51.343 52.037 -0.025 0.000 0.690 71 A CB 1.494 20.477 19.000 -0.027 0.000 1.281 71 A HN 0.782 nan 8.150 nan 0.000 0.402 72 E N 1.975 122.218 120.200 0.072 0.000 2.109 72 E HA 0.534 4.883 4.350 -0.002 0.000 0.278 72 E C -1.768 174.883 176.600 0.086 0.000 0.954 72 E CA -0.280 56.192 56.400 0.121 0.000 0.779 72 E CB 0.532 30.252 29.700 0.034 0.000 1.093 72 E HN 0.453 nan 8.360 nan 0.000 0.401 73 F N 3.797 123.767 119.950 0.033 0.000 2.313 73 F HA 0.266 4.792 4.527 -0.002 0.000 0.369 73 F C 0.542 176.363 175.800 0.035 0.000 1.109 73 F CA -0.557 57.462 58.000 0.031 0.000 1.132 73 F CB 1.117 40.163 39.000 0.077 0.000 1.291 73 F HN 0.464 nan 8.300 nan 0.000 0.496 77 E N 0.233 120.383 120.200 -0.084 0.000 2.110 77 E HA -0.004 4.345 4.350 -0.002 0.000 0.193 77 E C 0.010 176.536 176.600 -0.123 0.000 0.988 77 E CA 0.994 57.342 56.400 -0.086 0.000 0.804 77 E CB 0.235 29.901 29.700 -0.057 0.000 0.745 77 E HN 0.339 nan 8.360 nan 0.000 0.458 78 S N -0.740 114.876 115.700 -0.139 0.000 2.546 78 S HA 0.502 4.971 4.470 -0.002 0.000 0.274 78 S C -1.002 173.478 174.600 -0.200 0.000 1.121 78 S CA -0.580 57.532 58.200 -0.148 0.000 0.887 78 S CB 1.789 64.933 63.200 -0.093 0.000 1.094 78 S HN 0.203 nan 8.310 nan 0.000 0.474 79 V N 1.043 120.822 119.914 -0.224 0.000 3.181 79 V HA 0.719 4.838 4.120 -0.002 0.000 0.308 79 V C -1.357 174.667 176.094 -0.117 0.000 1.214 79 V CA -1.135 61.038 62.300 -0.212 0.000 1.053 79 V CB 1.769 33.358 31.823 -0.389 0.000 1.069 79 V HN 0.761 nan 8.190 nan 0.000 0.441 80 K N 1.414 121.774 120.400 -0.067 0.000 2.130 80 K HA 0.744 5.063 4.320 -0.002 0.000 0.268 80 K C 0.034 176.635 176.600 0.002 0.000 0.983 80 K CA -0.077 56.194 56.287 -0.026 0.000 0.893 80 K CB 1.895 34.389 32.500 -0.011 0.000 1.066 80 K HN 1.133 nan 8.250 nan 0.000 0.450 81 A N 1.246 124.072 122.820 0.010 0.000 2.522 81 A HA 0.376 4.695 4.320 -0.002 0.000 0.256 81 A C 1.163 178.773 177.584 0.043 0.000 1.086 81 A CA 1.019 53.076 52.037 0.035 0.000 0.763 81 A CB -0.728 18.286 19.000 0.025 0.000 1.024 81 A HN 0.964 nan 8.150 nan 0.000 0.502 82 G N 2.151 110.992 108.800 0.069 0.000 2.213 82 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.226 82 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.226 82 G C 0.357 175.301 174.900 0.073 0.000 0.992 82 G CA 0.250 45.386 45.100 0.060 0.000 0.632 82 G HN 1.176 nan 8.290 nan 0.000 0.511 83 T N 2.030 116.642 114.554 0.096 0.000 2.733 83 T HA 0.578 4.927 4.350 -0.002 0.000 0.294 83 T C 0.963 175.782 174.700 0.197 0.000 0.956 83 T CA 0.317 62.483 62.100 0.110 0.000 0.987 83 T CB 1.447 70.365 68.868 0.083 0.000 0.920 83 T HN 1.068 nan 8.240 nan 0.000 0.470 84 G N 2.766 111.650 108.800 0.141 0.000 2.474 84 G HA2 0.438 4.397 3.960 -0.002 0.000 0.233 84 G HA3 0.438 4.397 3.960 -0.002 0.000 0.233 84 G C -0.512 174.528 174.900 0.234 0.000 1.278 84 G CA -0.205 44.969 45.100 0.123 0.000 0.861 84 G HN 0.724 nan 8.290 nan 0.000 0.567 85 F N -0.965 119.001 119.950 0.027 0.000 2.668 85 F HA 0.563 5.089 4.527 -0.001 0.000 0.309 85 F C -1.060 174.758 175.800 0.031 0.000 1.117 85 F CA -1.606 56.409 58.000 0.025 0.000 0.951 85 F CB 1.349 40.364 39.000 0.026 0.000 1.323 85 F HN 0.306 nan 8.300 nan 0.000 0.451 86 D N 1.413 121.891 120.400 0.130 0.000 2.193 86 D HA 0.596 5.235 4.640 -0.002 0.000 0.249 86 D C -0.928 175.437 176.300 0.109 0.000 1.034 86 D CA -0.198 53.813 54.000 0.018 0.000 0.902 86 D CB 2.079 42.898 40.800 0.032 0.000 1.182 86 D HN 0.901 nan 8.370 nan 0.000 0.436 87 A N 2.184 125.017 122.820 0.022 0.000 2.340 87 A HA 0.434 4.753 4.320 -0.002 0.000 0.297 87 A C -0.910 176.652 177.584 -0.037 0.000 1.195 87 A CA -0.632 51.453 52.037 0.080 0.000 0.769 87 A CB 0.591 19.691 19.000 0.166 0.000 1.163 87 A HN 0.428 nan 8.150 nan 0.000 0.472 88 L N 4.281 125.474 121.223 -0.050 0.000 2.276 88 L HA 0.483 4.822 4.340 -0.002 0.000 0.286 88 L C -0.749 175.968 176.870 -0.255 0.000 1.061 88 L CA -0.207 54.559 54.840 -0.122 0.000 0.807 88 L CB 0.737 42.753 42.059 -0.071 0.000 1.177 88 L HN 0.546 nan 8.230 nan 0.000 0.429 89 I N 5.229 125.585 120.570 -0.356 0.000 2.359 89 I HA 0.293 4.462 4.170 -0.002 0.000 0.284 89 I C 0.036 175.955 176.117 -0.330 0.000 1.018 89 I CA -0.536 60.436 61.300 -0.547 0.000 1.173 89 I CB 0.717 38.293 38.000 -0.706 0.000 1.326 89 I HN 0.594 nan 8.210 nan 0.000 0.462 90 K N 6.685 126.936 120.400 -0.249 0.000 2.285 90 K HA 0.511 4.830 4.320 -0.002 0.000 0.286 90 K C -0.682 175.817 176.600 -0.168 0.000 1.072 90 K CA -0.401 55.789 56.287 -0.161 0.000 0.913 90 K CB 0.836 33.277 32.500 -0.099 0.000 1.067 90 K HN 0.519 nan 8.250 nan 0.000 0.479 91 I N 5.301 125.778 120.570 -0.154 0.000 2.331 91 I HA 0.155 4.324 4.170 -0.002 0.000 0.292 91 I C 0.092 176.126 176.117 -0.138 0.000 0.998 91 I CA -0.657 60.539 61.300 -0.174 0.000 1.267 91 I CB 1.150 39.079 38.000 -0.119 0.000 1.386 91 I HN 0.386 nan 8.210 nan 0.000 0.476 92 K N 4.827 125.126 120.400 -0.169 0.000 2.144 92 K HA 0.239 4.559 4.320 -0.002 0.000 0.270 92 K C -0.659 175.887 176.600 -0.089 0.000 1.005 92 K CA -0.704 55.518 56.287 -0.108 0.000 0.932 92 K CB 0.643 33.089 32.500 -0.091 0.000 1.021 92 K HN 0.399 nan 8.250 nan 0.000 0.462 93 D N 1.586 121.960 120.400 -0.043 0.000 2.449 93 D HA 0.067 4.706 4.640 -0.002 0.000 0.236 93 D C 0.213 176.511 176.300 -0.005 0.000 1.149 93 D CA 0.366 54.358 54.000 -0.014 0.000 0.878 93 D CB 0.364 41.163 40.800 -0.001 0.000 1.198 93 D HN 0.258 nan 8.370 nan 0.000 0.446 94 I N 0.257 120.841 120.570 0.023 0.000 2.509 94 I HA 0.240 4.409 4.170 -0.002 0.000 0.293 94 I C 0.157 176.302 176.117 0.047 0.000 1.020 94 I CA -0.739 60.586 61.300 0.041 0.000 1.088 94 I CB 1.960 40.005 38.000 0.075 0.000 1.267 94 I HN -0.015 nan 8.210 nan 0.000 0.430 95 S N 3.799 119.525 115.700 0.044 0.000 2.489 95 S HA 0.667 5.136 4.470 -0.002 0.000 0.291 95 S C -0.420 174.215 174.600 0.058 0.000 1.151 95 S CA -0.553 57.676 58.200 0.047 0.000 1.082 95 S CB 1.580 64.802 63.200 0.037 0.000 1.019 95 S HN 0.340 nan 8.310 nan 0.000 0.492 96 V N 2.948 122.902 119.914 0.067 0.000 2.487 96 V HA 0.419 4.538 4.120 -0.002 0.000 0.298 96 V C 0.023 176.161 176.094 0.074 0.000 1.028 96 V CA -0.521 61.827 62.300 0.079 0.000 0.860 96 V CB 1.984 33.868 31.823 0.101 0.000 0.991 96 V HN 0.845 nan 8.190 nan 0.000 0.427 97 S N 3.624 119.363 115.700 0.065 0.000 2.457 97 S HA 0.186 4.656 4.470 -0.002 0.000 0.237 97 S C 0.291 174.913 174.600 0.037 0.000 1.213 97 S CA -0.452 57.774 58.200 0.044 0.000 1.218 97 S CB -0.531 62.688 63.200 0.030 0.000 0.922 97 S HN 0.827 nan 8.310 nan 0.000 0.488 98 N N 1.849 120.582 118.700 0.055 0.000 2.407 98 N HA -0.026 4.713 4.740 -0.002 0.000 0.250 98 N C 0.576 176.062 175.510 -0.041 0.000 1.236 98 N CA 0.499 53.558 53.050 0.015 0.000 0.879 98 N CB 0.839 39.353 38.487 0.045 0.000 1.088 98 N HN 0.175 nan 8.380 nan 0.000 0.450 99 D N 1.665 122.018 120.400 -0.078 0.000 2.277 99 D HA 0.031 4.670 4.640 -0.002 0.000 0.208 99 D C 0.741 176.935 176.300 -0.177 0.000 0.962 99 D CA 0.855 54.794 54.000 -0.101 0.000 0.865 99 D CB 0.083 40.835 40.800 -0.081 0.000 0.939 99 D HN 0.707 nan 8.370 nan 0.000 0.510 100 N N -0.501 118.049 118.700 -0.250 0.000 2.512 100 N HA -0.016 4.723 4.740 -0.002 0.000 0.183 100 N C 1.454 176.467 175.510 -0.828 0.000 1.073 100 N CA 0.243 53.011 53.050 -0.469 0.000 0.911 100 N CB 0.129 38.356 38.487 -0.432 0.000 0.964 100 N HN 0.205 nan 8.380 nan 0.000 0.447 101 L N 0.622 121.584 121.223 -0.436 0.000 2.083 101 L HA -0.144 4.195 4.340 -0.002 0.000 0.209 101 L C 2.857 179.606 176.870 -0.202 0.000 1.083 101 L CA 1.322 56.015 54.840 -0.246 0.000 0.752 101 L CB -0.963 41.101 42.059 0.008 0.000 0.899 101 L HN 0.347 nan 8.230 nan 0.000 0.433 102 S N 0.548 116.143 115.700 -0.176 0.000 2.440 102 S HA -0.124 4.345 4.470 -0.002 0.000 0.238 102 S C 2.026 176.538 174.600 -0.148 0.000 1.010 102 S CA 1.588 59.717 58.200 -0.119 0.000 0.972 102 S CB -0.804 62.339 63.200 -0.095 0.000 0.774 102 S HN 0.481 nan 8.310 nan 0.000 0.501 103 G N -0.953 107.668 108.800 -0.298 0.000 2.683 103 G HA2 0.343 4.302 3.960 -0.002 0.000 0.213 103 G HA3 0.343 4.302 3.960 -0.002 0.000 0.213 103 G C 0.186 175.013 174.900 -0.121 0.000 1.142 103 G CA -0.058 44.886 45.100 -0.261 0.000 0.793 103 G HN 0.418 nan 8.290 nan 0.000 0.534 104 Y N -0.557 119.747 120.300 0.006 0.000 2.307 104 Y HA 0.542 5.091 4.550 -0.002 0.000 0.324 104 Y C 1.296 177.209 175.900 0.022 0.000 1.238 104 Y CA -0.710 57.402 58.100 0.020 0.000 1.280 104 Y CB 1.311 39.792 38.460 0.034 0.000 1.248 104 Y HN 0.010 nan 8.280 nan 0.000 0.508 105 K N 0.934 121.457 120.400 0.205 0.000 2.365 105 K HA 0.224 4.543 4.320 -0.002 0.000 0.195 105 K C -0.009 176.642 176.600 0.085 0.000 1.079 105 K CA 1.266 57.620 56.287 0.111 0.000 0.979 105 K CB -0.482 32.068 32.500 0.082 0.000 0.929 105 K HN 0.903 nan 8.250 nan 0.000 0.523 106 N N -2.304 116.445 118.700 0.081 0.000 2.494 106 N HA 0.680 5.419 4.740 -0.002 0.000 0.270 106 N C -1.135 174.397 175.510 0.037 0.000 1.285 106 N CA -0.182 52.898 53.050 0.050 0.000 0.812 106 N CB 2.025 40.528 38.487 0.027 0.000 1.557 106 N HN 0.333 nan 8.380 nan 0.000 0.487 107 A N 0.161 122.999 122.820 0.031 0.000 2.555 107 A HA 0.728 5.047 4.320 -0.002 0.000 0.297 107 A C -1.661 175.933 177.584 0.018 0.000 1.060 107 A CA -0.942 51.108 52.037 0.021 0.000 0.710 107 A CB 1.076 20.104 19.000 0.046 0.000 1.282 107 A HN 1.010 nan 8.150 nan 0.000 0.399 108 K N 1.809 122.213 120.400 0.006 0.000 2.551 108 K HA 0.774 5.093 4.320 -0.002 0.000 0.269 108 K C -1.446 175.154 176.600 -0.001 0.000 0.949 108 K CA -0.861 55.429 56.287 0.005 0.000 0.849 108 K CB 1.518 34.018 32.500 -0.000 0.000 1.411 108 K HN 0.458 nan 8.250 nan 0.000 0.432 109 L N 1.841 123.065 121.223 0.002 0.000 2.350 109 L HA 0.320 4.659 4.340 -0.002 0.000 0.275 109 L C 1.063 177.926 176.870 -0.012 0.000 1.099 109 L CA -0.461 54.377 54.840 -0.004 0.000 0.808 109 L CB 1.449 43.511 42.059 0.005 0.000 1.149 109 L HN 1.104 nan 8.230 nan 0.000 0.442 110 T N -1.685 112.859 114.554 -0.017 0.000 3.000 110 T HA 0.225 4.574 4.350 -0.002 0.000 0.248 110 T C 0.585 175.271 174.700 -0.022 0.000 1.034 110 T CA -0.015 62.073 62.100 -0.021 0.000 1.060 110 T CB 0.387 69.242 68.868 -0.023 0.000 0.983 110 T HN 0.433 nan 8.240 nan 0.000 0.482 111 K N 1.111 121.499 120.400 -0.021 0.000 2.477 111 K HA 0.699 5.018 4.320 -0.002 0.000 0.255 111 K C -1.286 175.305 176.600 -0.014 0.000 0.952 111 K CA -0.646 55.629 56.287 -0.020 0.000 0.826 111 K CB 2.514 35.001 32.500 -0.021 0.000 1.331 111 K HN 0.317 nan 8.250 nan 0.000 0.437 112 S N -0.362 115.333 115.700 -0.009 0.000 2.565 112 S HA 0.696 5.165 4.470 -0.002 0.000 0.269 112 S C -1.383 173.219 174.600 0.003 0.000 1.153 112 S CA -0.773 57.427 58.200 0.000 0.000 0.835 112 S CB 1.885 65.096 63.200 0.020 0.000 1.122 112 S HN 0.319 nan 8.310 nan 0.000 0.462 113 S N 1.254 116.950 115.700 -0.007 0.000 2.614 113 S HA 0.536 5.005 4.470 -0.002 0.000 0.275 113 S C -1.133 173.443 174.600 -0.040 0.000 1.161 113 S CA -0.755 57.437 58.200 -0.013 0.000 0.969 113 S CB 0.894 64.079 63.200 -0.025 0.000 1.059 113 S HN 0.690 nan 8.310 nan 0.000 0.482 114 I N 3.520 124.070 120.570 -0.032 0.000 2.312 114 I HA 0.386 4.556 4.170 -0.002 0.000 0.290 114 I C 0.146 176.222 176.117 -0.068 0.000 1.008 114 I CA -0.371 60.879 61.300 -0.084 0.000 1.226 114 I CB 1.004 38.996 38.000 -0.014 0.000 1.371 114 I HN 0.447 nan 8.210 nan 0.000 0.468 115 R N 6.963 127.407 120.500 -0.094 0.000 2.229 115 R HA 0.683 5.022 4.340 -0.002 0.000 0.332 115 R C -0.774 175.509 176.300 -0.029 0.000 0.989 115 R CA -0.528 55.537 56.100 -0.058 0.000 0.842 115 R CB 1.587 31.852 30.300 -0.058 0.000 1.119 115 R HN 0.517 nan 8.270 nan 0.000 0.456 116 I N 2.271 122.828 120.570 -0.021 0.000 2.436 116 I HA 0.138 4.307 4.170 -0.002 0.000 0.289 116 I C -0.249 175.830 176.117 -0.064 0.000 1.010 116 I CA -0.974 60.328 61.300 0.003 0.000 1.098 116 I CB 1.962 39.965 38.000 0.006 0.000 1.266 116 I HN 0.444 nan 8.210 nan 0.000 0.434 117 N N 5.905 124.590 118.700 -0.026 0.000 2.448 117 N HA 0.109 4.848 4.740 -0.002 0.000 0.250 117 N C 0.454 175.904 175.510 -0.099 0.000 1.136 117 N CA -0.257 52.765 53.050 -0.046 0.000 0.953 117 N CB 0.948 39.433 38.487 -0.003 0.000 1.251 117 N HN 0.486 nan 8.380 nan 0.000 0.502 118 V N 1.176 120.960 119.914 -0.217 0.000 3.542 118 V HA 0.524 4.643 4.120 -0.002 0.000 0.296 118 V C 1.085 177.147 176.094 -0.054 0.000 1.364 118 V CA 0.155 62.218 62.300 -0.395 0.000 1.118 118 V CB -0.963 30.388 31.823 -0.786 0.000 0.972 118 V HN 0.682 nan 8.190 nan 0.000 0.430 119 G N 1.566 110.362 108.800 -0.006 0.000 2.782 119 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.228 119 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.228 119 G C 0.024 174.942 174.900 0.030 0.000 1.372 119 G CA 0.204 45.328 45.100 0.041 0.000 0.862 119 G HN 0.445 nan 8.290 nan 0.000 0.547 120 K N -0.103 120.321 120.400 0.040 0.000 2.373 120 K HA 0.152 4.471 4.320 -0.002 0.000 0.202 120 K C 1.255 177.881 176.600 0.044 0.000 1.025 120 K CA 0.074 56.379 56.287 0.030 0.000 1.115 120 K CB 0.368 32.880 32.500 0.020 0.000 0.858 120 K HN 0.291 nan 8.250 nan 0.000 0.525 121 N N 1.356 120.097 118.700 0.068 0.000 2.276 121 N HA 0.023 4.762 4.740 -0.002 0.000 0.212 121 N C -1.115 174.458 175.510 0.105 0.000 1.127 121 N CA -0.054 53.043 53.050 0.078 0.000 0.834 121 N CB 0.588 39.125 38.487 0.083 0.000 1.014 121 N HN -0.087 nan 8.380 nan 0.000 0.491 122 V N 0.177 120.150 119.914 0.099 0.000 3.007 122 V HA 0.545 4.664 4.120 -0.002 0.000 0.311 122 V C -1.430 174.698 176.094 0.057 0.000 1.120 122 V CA -0.820 61.549 62.300 0.115 0.000 0.980 122 V CB 2.266 34.201 31.823 0.187 0.000 1.033 122 V HN 0.289 nan 8.190 nan 0.000 0.429 123 K N 4.574 125.000 120.400 0.044 0.000 2.444 123 K HA 0.686 5.005 4.320 -0.002 0.000 0.252 123 K C -1.499 175.090 176.600 -0.019 0.000 0.993 123 K CA -0.968 55.324 56.287 0.008 0.000 0.847 123 K CB 2.167 34.672 32.500 0.008 0.000 1.340 123 K HN 0.553 nan 8.250 nan 0.000 0.446 124 L N 1.629 122.832 121.223 -0.032 0.000 2.410 124 L HA 0.090 4.429 4.340 -0.002 0.000 0.273 124 L C -0.038 176.805 176.870 -0.046 0.000 1.152 124 L CA -0.200 54.609 54.840 -0.052 0.000 0.855 124 L CB 0.336 42.369 42.059 -0.044 0.000 1.129 124 L HN 0.690 nan 8.230 nan 0.000 0.463 125 D N 3.471 123.831 120.400 -0.066 0.000 2.479 125 D HA 0.454 5.093 4.640 -0.002 0.000 0.218 125 D C 0.196 176.471 176.300 -0.041 0.000 1.131 125 D CA 0.416 54.386 54.000 -0.050 0.000 0.916 125 D CB 0.494 41.253 40.800 -0.068 0.000 1.022 125 D HN 0.691 nan 8.370 nan 0.000 0.515 126 G N 2.955 111.739 108.800 -0.027 0.000 2.784 126 G HA2 -0.191 3.768 3.960 -0.002 0.000 0.686 126 G HA3 -0.191 3.768 3.960 -0.002 0.000 0.686 126 G C -0.177 174.711 174.900 -0.020 0.000 1.156 126 G CA -0.901 44.187 45.100 -0.020 0.000 0.757 126 G HN 0.595 nan 8.290 nan 0.000 0.642 127 N N 0.669 119.361 118.700 -0.014 0.000 2.359 127 N HA 0.306 5.045 4.740 -0.002 0.000 0.261 127 N C 0.099 175.601 175.510 -0.012 0.000 1.267 127 N CA 0.954 53.996 53.050 -0.012 0.000 0.864 127 N CB 0.347 38.828 38.487 -0.009 0.000 1.063 127 N HN 0.662 nan 8.380 nan 0.000 0.474 128 Q N 3.261 123.054 119.800 -0.011 0.000 2.303 128 Q HA 0.407 4.746 4.340 -0.002 0.000 0.267 128 Q C -2.447 173.556 176.000 0.005 0.000 1.011 128 Q CA -1.870 53.929 55.803 -0.006 0.000 0.740 128 Q CB 2.031 30.761 28.738 -0.014 0.000 1.250 128 Q HN 0.540 nan 8.270 nan 0.000 0.458 129 P HA 0.237 nan 4.420 nan 0.000 0.275 129 P C 0.617 177.934 177.300 0.029 0.000 1.228 129 P CA 0.417 63.522 63.100 0.007 0.000 0.786 129 P CB 1.225 32.922 31.700 -0.004 0.000 0.927 130 G N 1.319 110.130 108.800 0.018 0.000 2.454 130 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.225 130 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.225 130 G C -0.267 174.680 174.900 0.078 0.000 1.138 130 G CA -0.151 44.977 45.100 0.047 0.000 0.667 130 G HN 0.509 nan 8.290 nan 0.000 0.512 131 L N 2.001 123.259 121.223 0.059 0.000 2.292 131 L HA 0.663 5.002 4.340 -0.002 0.000 0.284 131 L C 0.590 177.460 176.870 0.001 0.000 1.065 131 L CA -0.018 54.837 54.840 0.024 0.000 0.806 131 L CB 1.797 43.856 42.059 -0.001 0.000 1.175 131 L HN 0.498 nan 8.230 nan 0.000 0.431 132 S N 3.844 119.540 115.700 -0.008 0.000 2.548 132 S HA 0.770 5.239 4.470 -0.002 0.000 0.286 132 S C -1.176 173.408 174.600 -0.027 0.000 1.098 132 S CA -0.770 57.421 58.200 -0.016 0.000 0.930 132 S CB 2.240 65.433 63.200 -0.012 0.000 1.070 132 S HN 0.462 nan 8.310 nan 0.000 0.480 133 L N 2.610 123.817 121.223 -0.028 0.000 2.404 133 L HA 0.816 5.155 4.340 -0.002 0.000 0.272 133 L C -0.837 176.016 176.870 -0.028 0.000 0.980 133 L CA 0.229 55.048 54.840 -0.035 0.000 0.836 133 L CB 1.718 43.753 42.059 -0.039 0.000 1.238 133 L HN 0.895 nan 8.230 nan 0.000 0.408 134 S N 4.474 120.156 115.700 -0.029 0.000 2.649 134 S HA 0.465 4.934 4.470 -0.002 0.000 0.274 134 S C -0.313 174.273 174.600 -0.023 0.000 1.176 134 S CA -0.464 57.723 58.200 -0.022 0.000 0.988 134 S CB 0.529 63.718 63.200 -0.019 0.000 1.071 134 S HN 0.775 nan 8.310 nan 0.000 0.478 135 N N 2.992 121.681 118.700 -0.018 0.000 2.738 135 N HA -0.163 4.576 4.740 -0.002 0.000 0.249 135 N C 0.811 176.309 175.510 -0.020 0.000 1.047 135 N CA 2.180 55.221 53.050 -0.015 0.000 0.707 135 N CB -1.338 37.140 38.487 -0.014 0.000 0.937 135 N HN 1.824 nan 8.380 nan 0.000 0.545 136 G N -2.487 106.299 108.800 -0.024 0.000 2.189 136 G HA2 -0.312 3.647 3.960 -0.002 0.000 0.267 136 G HA3 -0.312 3.647 3.960 -0.002 0.000 0.267 136 G C 0.079 174.945 174.900 -0.057 0.000 0.975 136 G CA 0.504 45.584 45.100 -0.033 0.000 0.644 136 G HN 0.820 nan 8.290 nan 0.000 0.537 137 V N 1.441 121.325 119.914 -0.051 0.000 2.348 137 V HA 0.562 4.681 4.120 -0.002 0.000 0.270 137 V C 0.491 176.543 176.094 -0.069 0.000 1.037 137 V CA -0.594 61.671 62.300 -0.059 0.000 0.872 137 V CB 1.399 33.198 31.823 -0.041 0.000 1.002 137 V HN 0.429 nan 8.190 nan 0.000 0.464 138 L N 5.164 126.328 121.223 -0.099 0.000 2.281 138 L HA 0.505 4.844 4.340 -0.002 0.000 0.285 138 L C 0.357 177.190 176.870 -0.061 0.000 1.074 138 L CA 0.912 55.697 54.840 -0.091 0.000 0.817 138 L CB 1.423 43.399 42.059 -0.139 0.000 1.168 138 L HN 0.609 nan 8.230 nan 0.000 0.434 139 S N 5.937 121.612 115.700 -0.041 0.000 2.474 139 S HA 0.595 5.064 4.470 -0.002 0.000 0.321 139 S C -0.373 174.222 174.600 -0.009 0.000 1.080 139 S CA -0.634 57.550 58.200 -0.027 0.000 1.106 139 S CB 0.245 63.431 63.200 -0.023 0.000 0.984 139 S HN 0.539 nan 8.310 nan 0.000 0.464 140 I N 5.667 126.237 120.570 0.000 0.000 2.297 140 I HA 0.335 4.505 4.170 -0.002 0.000 0.291 140 I C -0.131 176.037 176.117 0.085 0.000 1.033 140 I CA -0.577 60.745 61.300 0.037 0.000 1.253 140 I CB 0.711 38.707 38.000 -0.008 0.000 1.396 140 I HN 0.489 nan 8.210 nan 0.000 0.476 141 N N 5.793 124.562 118.700 0.116 0.000 2.405 141 N HA 0.220 4.959 4.740 -0.002 0.000 0.299 141 N C -0.332 175.204 175.510 0.044 0.000 1.075 141 N CA -0.496 52.592 53.050 0.064 0.000 0.884 141 N CB 1.513 40.011 38.487 0.019 0.000 1.194 141 N HN 0.468 nan 8.380 nan 0.000 0.491 142 D N -0.020 120.383 120.400 0.005 0.000 2.837 142 D HA -0.182 4.457 4.640 -0.002 0.000 0.230 142 D C 0.350 176.579 176.300 -0.118 0.000 1.152 142 D CA 1.080 55.047 54.000 -0.056 0.000 0.736 142 D CB -1.496 39.249 40.800 -0.091 0.000 1.084 142 D HN 0.681 nan 8.370 nan 0.000 0.429 143 H N -1.058 118.010 119.070 -0.004 0.000 2.595 143 H HA 0.309 4.865 4.556 -0.001 0.000 0.265 143 H C 0.942 176.275 175.328 0.008 0.000 0.953 143 H CA 0.106 56.153 56.048 -0.002 0.000 1.197 143 H CB 0.491 30.249 29.762 -0.007 0.000 1.438 143 H HN 0.141 nan 8.280 nan 0.000 0.531 144 L N 1.772 123.061 121.223 0.110 0.000 2.319 144 L HA 0.337 4.676 4.340 -0.002 0.000 0.280 144 L C 0.561 177.460 176.870 0.049 0.000 1.099 144 L CA -0.421 54.469 54.840 0.083 0.000 0.828 144 L CB 0.654 42.762 42.059 0.082 0.000 1.150 144 L HN 0.160 nan 8.230 nan 0.000 0.442 145 K N 2.414 122.842 120.400 0.047 0.000 2.156 145 K HA 0.880 5.199 4.320 -0.002 0.000 0.254 145 K C -0.512 176.109 176.600 0.036 0.000 0.950 145 K CA -0.209 56.097 56.287 0.032 0.000 0.849 145 K CB 1.927 34.443 32.500 0.026 0.000 1.100 145 K HN 0.744 nan 8.250 nan 0.000 0.434 146 A N 1.114 123.954 122.820 0.032 0.000 2.410 146 A HA 0.592 4.911 4.320 -0.002 0.000 0.289 146 A C -0.468 177.138 177.584 0.037 0.000 1.200 146 A CA -0.328 51.733 52.037 0.039 0.000 0.751 146 A CB 0.833 19.857 19.000 0.041 0.000 1.161 146 A HN 0.807 nan 8.150 nan 0.000 0.459 147 S N 2.396 118.119 115.700 0.039 0.000 2.429 147 S HA 0.548 5.017 4.470 -0.002 0.000 0.302 147 S C -0.253 174.375 174.600 0.047 0.000 1.115 147 S CA -0.455 57.767 58.200 0.037 0.000 1.095 147 S CB 0.204 63.422 63.200 0.030 0.000 0.987 147 S HN 0.768 nan 8.310 nan 0.000 0.474 148 L N 4.714 125.968 121.223 0.052 0.000 2.417 148 L HA 0.450 4.789 4.340 -0.002 0.000 0.268 148 L C 0.183 177.083 176.870 0.050 0.000 1.158 148 L CA 0.906 55.785 54.840 0.065 0.000 0.819 148 L CB 0.709 42.816 42.059 0.081 0.000 1.112 148 L HN 0.758 nan 8.230 nan 0.000 0.458 149 E N 3.480 123.709 120.200 0.049 0.000 3.544 149 E HA 0.315 4.664 4.350 -0.002 0.000 0.264 149 E C 0.457 177.073 176.600 0.027 0.000 1.225 149 E CA 0.331 56.751 56.400 0.034 0.000 1.045 149 E CB 0.441 30.160 29.700 0.031 0.000 1.338 149 E HN 0.969 nan 8.360 nan 0.000 0.395 150 G N 2.799 111.614 108.800 0.025 0.000 2.677 150 G HA2 -0.486 3.474 3.960 -0.002 0.000 0.321 150 G HA3 -0.486 3.474 3.960 -0.002 0.000 0.321 150 G C 0.939 175.839 174.900 0.000 0.000 1.181 150 G CA 0.945 46.051 45.100 0.010 0.000 0.965 150 G HN 0.486 nan 8.290 nan 0.000 0.548 151 N N 1.175 119.872 118.700 -0.005 0.000 2.457 151 N HA 0.227 4.966 4.740 -0.002 0.000 0.180 151 N C 0.919 176.432 175.510 0.005 0.000 1.050 151 N CA 1.557 54.598 53.050 -0.015 0.000 0.906 151 N CB 0.113 38.592 38.487 -0.013 0.000 0.968 151 N HN 0.591 nan 8.380 nan 0.000 0.445 152 S N -0.730 114.984 115.700 0.023 0.000 2.648 152 S HA 0.647 5.116 4.470 -0.002 0.000 0.305 152 S C -1.553 173.083 174.600 0.060 0.000 1.094 152 S CA -0.766 57.457 58.200 0.040 0.000 0.983 152 S CB 0.817 64.036 63.200 0.033 0.000 1.101 152 S HN 0.140 nan 8.310 nan 0.000 0.514 153 L N 3.066 124.332 121.223 0.072 0.000 2.372 153 L HA 0.600 4.939 4.340 -0.002 0.000 0.273 153 L C -0.487 176.423 176.870 0.067 0.000 0.989 153 L CA -0.254 54.635 54.840 0.081 0.000 0.841 153 L CB 1.356 43.481 42.059 0.109 0.000 1.225 153 L HN 0.669 nan 8.230 nan 0.000 0.414 154 R N 4.951 125.484 120.500 0.056 0.000 2.204 154 R HA 0.552 4.891 4.340 -0.002 0.000 0.341 154 R C -1.066 175.264 176.300 0.048 0.000 1.035 154 R CA -0.403 55.726 56.100 0.047 0.000 0.887 154 R CB 0.380 30.702 30.300 0.037 0.000 1.114 154 R HN 0.650 nan 8.270 nan 0.000 0.473 155 I N 3.776 124.379 120.570 0.055 0.000 2.312 155 I HA 0.176 4.345 4.170 -0.002 0.000 0.291 155 I C 0.029 176.177 176.117 0.052 0.000 1.031 155 I CA 0.348 61.684 61.300 0.060 0.000 1.293 155 I CB 1.526 39.573 38.000 0.079 0.000 1.403 155 I HN 0.660 nan 8.210 nan 0.000 0.484 156 S N 4.948 120.675 115.700 0.045 0.000 2.667 156 S HA 0.984 5.453 4.470 -0.002 0.000 0.292 156 S C -0.824 173.800 174.600 0.040 0.000 1.126 156 S CA -0.775 57.445 58.200 0.032 0.000 0.881 156 S CB 2.328 65.541 63.200 0.022 0.000 1.132 156 S HN 0.779 nan 8.310 nan 0.000 0.492 157 A N 0.354 123.190 122.820 0.027 0.000 2.491 157 A HA 0.814 5.133 4.320 -0.002 0.000 0.293 157 A C -0.203 177.388 177.584 0.012 0.000 1.047 157 A CA -0.379 51.679 52.037 0.036 0.000 0.735 157 A CB 0.799 19.825 19.000 0.042 0.000 1.281 157 A HN 1.866 nan 8.150 nan 0.000 0.398 158 A N 3.959 126.796 122.820 0.030 0.000 2.511 158 A HA 0.598 4.917 4.320 -0.002 0.000 0.242 158 A C -1.853 175.715 177.584 -0.027 0.000 1.069 158 A CA -0.805 51.238 52.037 0.010 0.000 0.763 158 A CB -0.625 18.394 19.000 0.032 0.000 1.001 158 A HN 0.648 nan 8.150 nan 0.000 0.498 159 P HA 0.240 nan 4.420 nan 0.000 0.262 159 P C -0.177 177.043 177.300 -0.133 0.000 1.182 159 P CA 0.559 63.595 63.100 -0.107 0.000 0.761 159 P CB 0.013 31.660 31.700 -0.088 0.000 0.795 160 I N 2.926 123.364 120.570 -0.221 0.000 2.331 160 I HA 0.377 4.546 4.170 -0.002 0.000 0.292 160 I C 0.724 176.716 176.117 -0.209 0.000 0.998 160 I CA -0.706 60.429 61.300 -0.275 0.000 1.267 160 I CB 0.608 38.308 38.000 -0.499 0.000 1.386 160 I HN 0.348 nan 8.210 nan 0.000 0.476 161 T N 5.080 119.550 114.554 -0.139 0.000 2.767 161 T HA 0.666 5.015 4.350 -0.002 0.000 0.288 161 T C -0.142 174.497 174.700 -0.102 0.000 0.963 161 T CA -0.463 61.572 62.100 -0.108 0.000 1.019 161 T CB 1.101 69.929 68.868 -0.067 0.000 0.923 161 T HN 0.762 nan 8.240 nan 0.000 0.468 162 V N 3.685 123.537 119.914 -0.104 0.000 2.443 162 V HA 0.459 4.578 4.120 -0.002 0.000 0.293 162 V C 0.198 176.215 176.094 -0.129 0.000 1.021 162 V CA -1.003 61.237 62.300 -0.100 0.000 0.848 162 V CB 1.430 33.202 31.823 -0.085 0.000 0.998 162 V HN 0.778 nan 8.190 nan 0.000 0.424 163 R N 4.519 124.936 120.500 -0.140 0.000 2.254 163 R HA 0.749 5.088 4.340 -0.002 0.000 0.318 163 R C -1.292 174.841 176.300 -0.277 0.000 1.031 163 R CA -0.311 55.663 56.100 -0.208 0.000 0.905 163 R CB 0.739 30.962 30.300 -0.128 0.000 1.050 163 R HN 0.697 nan 8.270 nan 0.000 0.456 164 L N 3.266 124.161 121.223 -0.547 0.000 2.309 164 L HA 0.507 4.846 4.340 -0.002 0.000 0.261 164 L C -0.843 175.734 176.870 -0.489 0.000 1.021 164 L CA -0.961 53.569 54.840 -0.516 0.000 0.823 164 L CB 2.277 43.977 42.059 -0.599 0.000 1.366 164 L HN 0.653 nan 8.230 nan 0.000 0.423 165 Q N 0.930 120.668 119.800 -0.104 0.000 2.309 165 Q HA 0.814 5.153 4.340 -0.002 0.000 0.273 165 Q C -1.557 174.572 176.000 0.215 0.000 1.040 165 Q CA -0.928 54.970 55.803 0.158 0.000 0.834 165 Q CB 2.279 31.084 28.738 0.112 0.000 1.345 165 Q HN 0.649 nan 8.270 nan 0.000 0.414 166 A N 2.908 125.914 122.820 0.310 0.000 2.322 166 A HA 0.462 4.781 4.320 -0.002 0.000 0.269 166 A C 0.475 178.131 177.584 0.120 0.000 1.094 166 A CA -0.699 51.461 52.037 0.205 0.000 0.807 166 A CB 0.299 19.409 19.000 0.184 0.000 1.047 166 A HN 0.913 nan 8.150 nan 0.000 0.487 167 L N 0.603 121.879 121.223 0.088 0.000 2.145 167 L HA 0.120 4.459 4.340 -0.002 0.000 0.201 167 L C 1.324 178.220 176.870 0.043 0.000 1.075 167 L CA 1.432 56.307 54.840 0.058 0.000 0.773 167 L CB -0.490 41.597 42.059 0.046 0.000 0.936 167 L HN 0.915 nan 8.230 nan 0.000 0.451 168 T N -3.593 110.986 114.554 0.042 0.000 2.883 168 T HA 0.264 4.613 4.350 -0.002 0.000 0.296 168 T C -0.524 174.192 174.700 0.026 0.000 1.117 168 T CA -0.806 61.311 62.100 0.028 0.000 1.006 168 T CB 2.267 71.149 68.868 0.023 0.000 1.191 168 T HN 0.091 nan 8.240 nan 0.000 0.508 169 E N 0.022 120.231 120.200 0.015 0.000 2.608 169 E HA 0.389 4.738 4.350 -0.002 0.000 0.259 169 E C 0.596 177.202 176.600 0.010 0.000 0.951 169 E CA 1.068 57.472 56.400 0.008 0.000 0.945 169 E CB -0.502 29.201 29.700 0.004 0.000 0.916 169 E HN 1.067 nan 8.360 nan 0.000 0.477 170 G N 2.698 111.501 108.800 0.005 0.000 2.513 170 G HA2 0.068 4.028 3.960 -0.002 0.000 0.182 170 G HA3 0.068 4.028 3.960 -0.002 0.000 0.182 170 G C -1.026 173.875 174.900 0.000 0.000 1.190 170 G CA -0.202 44.902 45.100 0.007 0.000 0.987 170 G HN 0.539 nan 8.290 nan 0.000 0.479 171 T N 0.885 115.445 114.554 0.010 0.000 2.893 171 T HA 0.656 5.005 4.350 -0.002 0.000 0.293 171 T C -0.501 174.220 174.700 0.035 0.000 1.027 171 T CA -0.383 61.718 62.100 0.003 0.000 0.988 171 T CB 1.560 70.425 68.868 -0.004 0.000 1.043 171 T HN 0.498 nan 8.240 nan 0.000 0.461 172 L N 2.709 123.949 121.223 0.028 0.000 2.282 172 L HA 0.556 4.895 4.340 -0.002 0.000 0.288 172 L C -0.010 176.889 176.870 0.049 0.000 1.033 172 L CA -0.564 54.339 54.840 0.106 0.000 0.807 172 L CB 1.432 43.563 42.059 0.119 0.000 1.209 172 L HN 0.616 nan 8.230 nan 0.000 0.423 173 T N 3.237 117.904 114.554 0.187 0.000 2.847 173 T HA 0.476 4.825 4.350 -0.002 0.000 0.291 173 T C -0.626 174.342 174.700 0.447 0.000 0.998 173 T CA -0.363 61.837 62.100 0.167 0.000 0.967 173 T CB 0.710 69.631 68.868 0.087 0.000 0.954 173 T HN 0.058 nan 8.240 nan 0.000 0.441 174 F N 4.102 124.058 119.950 0.010 0.000 2.371 174 F HA 0.498 5.024 4.527 -0.001 0.000 0.363 174 F C 0.143 175.961 175.800 0.031 0.000 1.122 174 F CA -2.001 56.019 58.000 0.033 0.000 1.129 174 F CB 0.287 39.274 39.000 -0.021 0.000 1.173 174 F HN 0.278 nan 8.300 nan 0.000 0.489 175 I N 5.958 126.638 120.570 0.184 0.000 2.493 175 I HA 0.351 4.520 4.170 -0.002 0.000 0.298 175 I C -2.246 173.939 176.117 0.113 0.000 0.998 175 I CA -3.027 58.298 61.300 0.042 0.000 1.137 175 I CB 1.997 40.007 38.000 0.018 0.000 1.310 175 I HN 0.218 nan 8.210 nan 0.000 0.445 176 P HA 0.159 nan 4.420 nan 0.000 0.275 176 P C -0.274 177.056 177.300 0.050 0.000 1.228 176 P CA -0.416 62.784 63.100 0.167 0.000 0.786 176 P CB 1.026 32.812 31.700 0.144 0.000 0.927 177 E N 1.689 121.910 120.200 0.033 0.000 2.390 177 E HA -0.026 4.323 4.350 -0.002 0.000 0.261 177 E C 1.158 177.747 176.600 -0.019 0.000 1.076 177 E CA -0.111 56.285 56.400 -0.006 0.000 0.905 177 E CB 0.832 30.519 29.700 -0.022 0.000 0.984 177 E HN 0.398 nan 8.360 nan 0.000 0.427 178 K N 1.134 121.520 120.400 -0.023 0.000 1.987 178 K HA -0.119 4.200 4.320 -0.002 0.000 0.216 178 K C 0.506 177.084 176.600 -0.038 0.000 1.051 178 K CA 1.559 57.830 56.287 -0.026 0.000 0.942 178 K CB -0.332 32.154 32.500 -0.024 0.000 0.722 178 K HN 0.290 nan 8.250 nan 0.000 0.444 179 T N 1.619 116.147 114.554 -0.043 0.000 3.455 179 T HA 0.123 4.472 4.350 -0.002 0.000 0.286 179 T C 0.922 175.574 174.700 -0.079 0.000 1.157 179 T CA -0.016 62.050 62.100 -0.057 0.000 1.090 179 T CB -0.081 68.757 68.868 -0.051 0.000 1.112 179 T HN 0.290 nan 8.240 nan 0.000 0.779 180 I N 2.727 123.234 120.570 -0.106 0.000 2.676 180 I HA 0.222 4.391 4.170 -0.002 0.000 0.259 180 I C 0.228 176.203 176.117 -0.238 0.000 1.194 180 I CA 1.131 62.326 61.300 -0.175 0.000 1.473 180 I CB 0.325 38.186 38.000 -0.231 0.000 1.096 180 I HN 0.384 nan 8.210 nan 0.000 0.443 181 L N 0.371 121.485 121.223 -0.182 0.000 2.543 181 L HA 0.366 4.705 4.340 -0.002 0.000 0.265 181 L C -0.956 175.856 176.870 -0.096 0.000 0.945 181 L CA -0.494 54.249 54.840 -0.162 0.000 0.869 181 L CB 1.956 43.897 42.059 -0.198 0.000 1.294 181 L HN 0.039 nan 8.230 nan 0.000 0.405 182 T N 0.369 114.880 114.554 -0.073 0.000 2.887 182 T HA 0.771 5.120 4.350 -0.002 0.000 0.288 182 T C -0.781 173.894 174.700 -0.042 0.000 1.021 182 T CA -0.829 61.237 62.100 -0.057 0.000 1.000 182 T CB 1.934 70.771 68.868 -0.051 0.000 1.034 182 T HN 0.680 nan 8.240 nan 0.000 0.467 183 N N -0.710 117.966 118.700 -0.040 0.000 2.494 183 N HA 0.552 5.291 4.740 -0.002 0.000 0.270 183 N C -1.645 173.842 175.510 -0.037 0.000 1.285 183 N CA -0.848 52.184 53.050 -0.029 0.000 0.812 183 N CB 1.815 40.294 38.487 -0.013 0.000 1.557 183 N HN 0.544 nan 8.380 nan 0.000 0.487 184 T N 0.315 114.850 114.554 -0.032 0.000 2.779 184 T HA 0.796 5.145 4.350 -0.002 0.000 0.280 184 T C -0.751 173.930 174.700 -0.032 0.000 0.987 184 T CA -0.468 61.609 62.100 -0.038 0.000 0.966 184 T CB 0.997 69.843 68.868 -0.038 0.000 0.933 184 T HN 0.786 nan 8.240 nan 0.000 0.442 185 A N 2.233 125.030 122.820 -0.038 0.000 2.337 185 A HA 0.781 5.100 4.320 -0.002 0.000 0.329 185 A C 0.105 177.664 177.584 -0.042 0.000 1.146 185 A CA -0.784 51.235 52.037 -0.030 0.000 0.800 185 A CB 1.301 20.289 19.000 -0.020 0.000 1.220 185 A HN 0.663 nan 8.150 nan 0.000 0.472 186 S N 1.826 117.504 115.700 -0.036 0.000 2.532 186 S HA 0.536 5.005 4.470 -0.002 0.000 0.318 186 S C -0.997 173.576 174.600 -0.045 0.000 1.083 186 S CA -0.415 57.759 58.200 -0.044 0.000 1.131 186 S CB -0.099 63.078 63.200 -0.037 0.000 0.973 186 S HN 0.715 nan 8.310 nan 0.000 0.468 187 V N 5.050 124.926 119.914 -0.063 0.000 2.409 187 V HA 0.407 4.526 4.120 -0.002 0.000 0.291 187 V C -0.172 175.882 176.094 -0.067 0.000 1.020 187 V CA -0.691 61.548 62.300 -0.102 0.000 0.848 187 V CB 1.411 33.083 31.823 -0.251 0.000 0.990 187 V HN 0.952 nan 8.190 nan 0.000 0.430 188 D N 4.321 124.698 120.400 -0.038 0.000 2.737 188 D HA -0.219 4.420 4.640 -0.002 0.000 0.233 188 D C 1.370 177.642 176.300 -0.046 0.000 1.155 188 D CA 1.776 55.779 54.000 0.005 0.000 0.667 188 D CB -1.000 39.842 40.800 0.069 0.000 1.060 188 D HN 1.410 nan 8.370 nan 0.000 0.427 189 G N -1.846 106.896 108.800 -0.095 0.000 2.199 189 G HA2 -0.372 3.587 3.960 -0.002 0.000 0.254 189 G HA3 -0.372 3.587 3.960 -0.002 0.000 0.254 189 G C 0.160 174.866 174.900 -0.324 0.000 0.982 189 G CA 0.492 45.474 45.100 -0.197 0.000 0.632 189 G HN 0.451 nan 8.290 nan 0.000 0.529 190 Y N 0.676 120.887 120.300 -0.149 0.000 2.403 190 Y HA 0.645 5.196 4.550 0.000 0.000 0.323 190 Y C 0.937 176.687 175.900 -0.250 0.000 1.226 190 Y CA -0.069 57.879 58.100 -0.253 0.000 1.235 190 Y CB 1.678 39.984 38.460 -0.257 0.000 1.248 190 Y HN 0.009 nan 8.280 nan 0.000 0.489 191 T N 2.112 116.572 114.554 -0.157 0.000 2.770 191 T HA 0.691 5.040 4.350 -0.002 0.000 0.283 191 T C -0.763 173.847 174.700 -0.150 0.000 0.988 191 T CA -0.695 61.311 62.100 -0.158 0.000 0.957 191 T CB 0.542 69.295 68.868 -0.193 0.000 0.930 191 T HN 0.691 nan 8.240 nan 0.000 0.443 192 A N 4.182 126.945 122.820 -0.095 0.000 2.303 192 A HA 0.682 5.002 4.320 -0.002 0.000 0.320 192 A C -0.226 177.305 177.584 -0.087 0.000 1.192 192 A CA -0.908 51.078 52.037 -0.084 0.000 0.821 192 A CB 0.431 19.404 19.000 -0.045 0.000 1.188 192 A HN 0.879 nan 8.150 nan 0.000 0.492 193 N N 0.908 119.548 118.700 -0.101 0.000 2.421 193 N HA 0.569 5.308 4.740 -0.002 0.000 0.285 193 N C -0.876 174.562 175.510 -0.121 0.000 1.027 193 N CA -0.241 52.754 53.050 -0.093 0.000 0.918 193 N CB 1.856 40.297 38.487 -0.077 0.000 1.152 193 N HN 0.550 nan 8.380 nan 0.000 0.485 194 T N 0.930 115.421 114.554 -0.105 0.000 2.863 194 T HA 0.516 4.866 4.350 -0.002 0.000 0.285 194 T C -0.589 174.052 174.700 -0.097 0.000 1.009 194 T CA -0.518 61.508 62.100 -0.124 0.000 0.989 194 T CB 1.563 70.364 68.868 -0.113 0.000 1.004 194 T HN 0.270 nan 8.240 nan 0.000 0.455 195 T N 1.957 116.448 114.554 -0.105 0.000 2.949 195 T HA 0.418 4.767 4.350 -0.002 0.000 0.300 195 T C -0.619 174.031 174.700 -0.082 0.000 0.988 195 T CA -0.488 61.561 62.100 -0.085 0.000 0.993 195 T CB 0.339 69.162 68.868 -0.076 0.000 0.984 195 T HN 0.709 nan 8.240 nan 0.000 0.442 196 c N 3.703 122.258 118.600 -0.075 0.000 2.298 196 c HA 0.797 5.366 4.570 -0.002 0.000 0.323 196 c C 1.042 175.094 174.090 -0.064 0.000 1.284 196 c CA -0.927 55.364 56.329 -0.064 0.000 1.577 196 c CB -0.010 42.467 42.510 -0.056 0.000 2.249 196 c HN 0.997 nan 8.230 nan 0.000 0.497 197 T N 0.332 114.859 114.554 -0.046 0.000 2.925 197 T HA 0.750 5.099 4.350 -0.002 0.000 0.285 197 T C -0.361 174.326 174.700 -0.023 0.000 1.021 197 T CA -0.339 61.737 62.100 -0.039 0.000 1.042 197 T CB 1.867 70.716 68.868 -0.033 0.000 1.037 197 T HN 0.678 nan 8.240 nan 0.000 0.481 198 T N 0.346 114.889 114.554 -0.019 0.000 2.864 198 T HA 0.495 4.844 4.350 -0.002 0.000 0.289 198 T C -0.232 174.463 174.700 -0.008 0.000 1.082 198 T CA -0.841 61.258 62.100 -0.002 0.000 1.009 198 T CB 1.344 70.220 68.868 0.014 0.000 1.234 198 T HN 0.608 nan 8.240 nan 0.000 0.526 199 N N 0.695 119.392 118.700 -0.005 0.000 2.197 199 N HA 0.282 5.021 4.740 -0.002 0.000 0.228 199 N C -0.150 175.346 175.510 -0.023 0.000 1.212 199 N CA -0.204 52.838 53.050 -0.013 0.000 0.883 199 N CB 0.932 39.413 38.487 -0.010 0.000 1.107 199 N HN 0.716 nan 8.380 nan 0.000 0.519 200 A N 0.689 123.493 122.820 -0.027 0.000 2.515 200 A HA 0.065 4.384 4.320 -0.002 0.000 0.263 200 A C 0.809 178.345 177.584 -0.080 0.000 1.096 200 A CA 0.204 52.207 52.037 -0.057 0.000 0.769 200 A CB 0.222 19.178 19.000 -0.073 0.000 1.040 200 A HN -0.005 nan 8.150 nan 0.000 0.505 201 D N 1.248 121.602 120.400 -0.076 0.000 2.348 201 D HA 0.009 4.648 4.640 -0.002 0.000 0.211 201 D C 0.423 176.659 176.300 -0.108 0.000 0.998 201 D CA 0.799 54.754 54.000 -0.074 0.000 0.873 201 D CB 0.260 41.029 40.800 -0.052 0.000 0.925 201 D HN 0.563 nan 8.370 nan 0.000 0.524 202 K N 2.402 122.712 120.400 -0.151 0.000 2.284 202 K HA 0.160 4.479 4.320 -0.002 0.000 0.287 202 K C -2.462 173.956 176.600 -0.304 0.000 1.081 202 K CA -1.654 54.525 56.287 -0.181 0.000 0.910 202 K CB 1.195 33.602 32.500 -0.155 0.000 1.088 202 K HN -0.075 nan 8.250 nan 0.000 0.478 203 P HA -0.065 nan 4.420 nan 0.000 0.268 203 P C 0.244 177.379 177.300 -0.274 0.000 1.204 203 P CA 0.123 63.090 63.100 -0.222 0.000 0.768 203 P CB 0.376 32.024 31.700 -0.086 0.000 0.842 204 F N 2.095 121.962 119.950 -0.138 0.000 2.010 204 F HA -0.049 4.477 4.527 -0.001 0.000 0.296 204 F C 1.718 177.427 175.800 -0.152 0.000 1.146 204 F CA 2.123 60.001 58.000 -0.204 0.000 1.181 204 F CB -0.931 37.691 39.000 -0.630 0.000 0.965 204 F HN 0.347 nan 8.300 nan 0.000 0.480 205 A N -1.215 121.597 122.820 -0.013 0.000 2.469 205 A HA 0.687 5.006 4.320 -0.002 0.000 0.299 205 A C -0.634 176.832 177.584 -0.197 0.000 1.098 205 A CA -0.472 51.511 52.037 -0.090 0.000 0.737 205 A CB 0.923 19.879 19.000 -0.072 0.000 1.312 205 A HN 0.037 nan 8.150 nan 0.000 0.414 206 T N 0.693 115.153 114.554 -0.157 0.000 2.855 206 T HA 0.606 4.955 4.350 -0.002 0.000 0.281 206 T C -0.870 173.718 174.700 -0.185 0.000 1.007 206 T CA -0.290 61.714 62.100 -0.161 0.000 1.009 206 T CB 1.335 70.149 68.868 -0.090 0.000 0.983 206 T HN 0.603 nan 8.240 nan 0.000 0.455 207 V N 3.284 123.080 119.914 -0.198 0.000 2.525 207 V HA 0.466 4.585 4.120 -0.002 0.000 0.299 207 V C -0.205 175.805 176.094 -0.141 0.000 1.034 207 V CA -1.113 61.069 62.300 -0.197 0.000 0.863 207 V CB 1.801 33.457 31.823 -0.279 0.000 0.999 207 V HN 0.658 nan 8.190 nan 0.000 0.423 208 K N 4.127 124.452 120.400 -0.125 0.000 2.339 208 K HA 0.394 4.713 4.320 -0.002 0.000 0.286 208 K C -0.809 175.729 176.600 -0.104 0.000 1.050 208 K CA -0.015 56.218 56.287 -0.091 0.000 0.956 208 K CB 1.084 33.541 32.500 -0.072 0.000 0.990 208 K HN 0.430 nan 8.250 nan 0.000 0.475 209 V N 5.788 125.660 119.914 -0.070 0.000 2.304 209 V HA 0.142 4.261 4.120 -0.002 0.000 0.269 209 V C -0.211 175.860 176.094 -0.038 0.000 1.036 209 V CA -0.826 61.439 62.300 -0.057 0.000 0.840 209 V CB 0.631 32.442 31.823 -0.020 0.000 1.036 209 V HN 0.783 nan 8.190 nan 0.000 0.466 210 D N 6.970 127.343 120.400 -0.044 0.000 2.362 210 D HA 0.243 4.882 4.640 -0.002 0.000 0.242 210 D C -2.096 174.193 176.300 -0.018 0.000 1.132 210 D CA -1.013 52.969 54.000 -0.029 0.000 0.907 210 D CB 1.267 42.048 40.800 -0.032 0.000 1.195 210 D HN 0.276 nan 8.370 nan 0.000 0.429 211 P HA 0.092 nan 4.420 nan 0.000 0.272 211 P C -0.759 176.537 177.300 -0.006 0.000 1.240 211 P CA -0.394 62.703 63.100 -0.005 0.000 0.791 211 P CB 0.503 32.200 31.700 -0.004 0.000 0.978 212 A N 1.576 124.394 122.820 -0.003 0.000 2.406 212 A HA 0.113 4.432 4.320 -0.002 0.000 0.243 212 A C 0.191 177.767 177.584 -0.012 0.000 1.082 212 A CA -0.162 51.871 52.037 -0.006 0.000 0.786 212 A CB -0.681 18.316 19.000 -0.005 0.000 1.029 212 A HN 0.500 nan 8.150 nan 0.000 0.495 213 D N -0.110 120.281 120.400 -0.016 0.000 2.548 213 D HA 0.365 5.004 4.640 -0.002 0.000 0.231 213 D C 0.615 176.896 176.300 -0.032 0.000 1.142 213 D CA 1.808 55.795 54.000 -0.022 0.000 0.866 213 D CB 0.578 41.363 40.800 -0.025 0.000 1.190 213 D HN 0.758 nan 8.370 nan 0.000 0.469 214 G N 0.411 109.194 108.800 -0.028 0.000 2.816 214 G HA2 0.527 4.486 3.960 -0.002 0.000 0.288 214 G HA3 0.527 4.486 3.960 -0.002 0.000 0.288 214 G C -0.757 174.123 174.900 -0.034 0.000 1.334 214 G CA -0.774 44.307 45.100 -0.032 0.000 0.978 214 G HN 0.329 nan 8.290 nan 0.000 0.493 215 L N 0.795 121.999 121.223 -0.031 0.000 2.506 215 L HA 0.370 4.709 4.340 -0.002 0.000 0.281 215 L C 1.366 178.245 176.870 0.015 0.000 1.228 215 L CA 0.501 55.333 54.840 -0.014 0.000 0.850 215 L CB 0.867 42.930 42.059 0.006 0.000 1.110 215 L HN 0.749 nan 8.230 nan 0.000 0.496 216 T N 0.530 115.102 114.554 0.029 0.000 2.924 216 T HA 0.847 5.196 4.350 -0.002 0.000 0.291 216 T C -0.465 174.283 174.700 0.080 0.000 1.045 216 T CA -0.782 61.346 62.100 0.047 0.000 1.015 216 T CB 1.358 70.249 68.868 0.037 0.000 1.103 216 T HN 0.317 nan 8.240 nan 0.000 0.496 217 I N 1.270 121.896 120.570 0.094 0.000 2.582 217 I HA 0.426 4.595 4.170 -0.002 0.000 0.292 217 I C -0.473 175.702 176.117 0.097 0.000 1.066 217 I CA -0.967 60.411 61.300 0.129 0.000 1.053 217 I CB 2.696 40.798 38.000 0.169 0.000 1.241 217 I HN 0.658 nan 8.210 nan 0.000 0.421 218 T N 4.668 119.277 114.554 0.091 0.000 2.772 218 T HA 0.748 5.097 4.350 -0.002 0.000 0.288 218 T C -0.260 174.474 174.700 0.057 0.000 0.994 218 T CA -0.522 61.616 62.100 0.063 0.000 0.951 218 T CB 1.468 70.366 68.868 0.051 0.000 0.933 218 T HN 0.722 nan 8.240 nan 0.000 0.447 219 A N 4.323 127.175 122.820 0.052 0.000 2.479 219 A HA 0.926 5.245 4.320 -0.002 0.000 0.296 219 A C -2.751 174.856 177.584 0.038 0.000 1.121 219 A CA -2.009 50.056 52.037 0.048 0.000 0.743 219 A CB 0.347 19.388 19.000 0.068 0.000 1.323 219 A HN 0.574 nan 8.150 nan 0.000 0.415 220 P HA 0.142 nan 4.420 nan 0.000 0.264 220 P C 0.704 178.018 177.300 0.023 0.000 1.179 220 P CA 0.977 64.093 63.100 0.027 0.000 0.763 220 P CB 0.581 32.298 31.700 0.029 0.000 0.806 221 E N 1.611 121.820 120.200 0.015 0.000 4.100 221 E HA -0.338 4.011 4.350 -0.002 0.000 0.204 221 E C -0.177 176.419 176.600 -0.006 0.000 1.271 221 E CA 2.294 58.698 56.400 0.007 0.000 2.192 221 E CB -1.476 28.230 29.700 0.010 0.000 1.879 221 E HN 0.671 nan 8.360 nan 0.000 0.291 222 S N -0.728 114.967 115.700 -0.008 0.000 2.615 222 S HA 0.821 5.290 4.470 -0.002 0.000 0.268 222 S C -1.217 173.373 174.600 -0.017 0.000 1.146 222 S CA -0.382 57.801 58.200 -0.029 0.000 0.818 222 S CB 1.821 65.000 63.200 -0.034 0.000 1.111 222 S HN 1.181 nan 8.310 nan 0.000 0.465 223 A N 0.720 123.519 122.820 -0.036 0.000 2.609 223 A HA 0.922 5.241 4.320 -0.002 0.000 0.291 223 A C -0.601 176.968 177.584 -0.025 0.000 1.096 223 A CA -0.741 51.297 52.037 0.001 0.000 0.684 223 A CB 1.387 20.435 19.000 0.080 0.000 1.282 223 A HN 1.209 nan 8.150 nan 0.000 0.412 224 S N 0.177 115.880 115.700 0.006 0.000 2.664 224 S HA 0.672 5.142 4.470 -0.002 0.000 0.304 224 S C 0.462 175.082 174.600 0.033 0.000 1.099 224 S CA -0.461 57.731 58.200 -0.013 0.000 1.003 224 S CB 1.089 64.278 63.200 -0.018 0.000 1.092 224 S HN 1.018 nan 8.310 nan 0.000 0.525 225 I N -0.660 119.916 120.570 0.010 0.000 3.112 225 I HA 0.222 4.392 4.170 -0.002 0.000 0.284 225 I C 0.042 176.179 176.117 0.035 0.000 1.227 225 I CA -0.467 60.862 61.300 0.048 0.000 1.369 225 I CB -0.122 37.883 38.000 0.008 0.000 1.376 225 I HN 0.751 nan 8.210 nan 0.000 0.608 226 K N 0.976 121.397 120.400 0.035 0.000 3.069 226 K HA -0.250 4.069 4.320 -0.002 0.000 0.267 226 K C -0.453 176.148 176.600 0.001 0.000 1.082 226 K CA 1.275 57.566 56.287 0.007 0.000 0.782 226 K CB -1.583 30.916 32.500 -0.003 0.000 1.230 226 K HN 0.886 nan 8.250 nan 0.000 0.488 227 Q N -0.109 119.697 119.800 0.011 0.000 2.379 227 Q HA 0.330 4.669 4.340 -0.002 0.000 0.278 227 Q C -1.504 174.486 176.000 -0.016 0.000 1.068 227 Q CA -1.163 54.640 55.803 -0.000 0.000 0.816 227 Q CB 1.774 30.518 28.738 0.011 0.000 1.387 227 Q HN -0.014 nan 8.270 nan 0.000 0.413 228 D N 1.970 122.351 120.400 -0.032 0.000 2.450 228 D HA 0.178 4.817 4.640 -0.002 0.000 0.247 228 D C -0.534 175.740 176.300 -0.043 0.000 1.162 228 D CA 0.235 54.201 54.000 -0.057 0.000 0.879 228 D CB 1.348 42.116 40.800 -0.053 0.000 1.163 228 D HN 0.309 nan 8.370 nan 0.000 0.472 229 V N 3.142 123.010 119.914 -0.076 0.000 2.407 229 V HA 0.154 4.273 4.120 -0.002 0.000 0.291 229 V C 0.255 176.299 176.094 -0.083 0.000 1.018 229 V CA -0.828 61.451 62.300 -0.036 0.000 0.842 229 V CB 1.644 33.498 31.823 0.053 0.000 0.996 229 V HN 0.419 nan 8.190 nan 0.000 0.426 230 Q N 3.884 123.649 119.800 -0.057 0.000 2.288 230 Q HA 0.671 5.010 4.340 -0.002 0.000 0.254 230 Q C -1.272 174.680 176.000 -0.079 0.000 0.932 230 Q CA -0.249 55.506 55.803 -0.080 0.000 0.902 230 Q CB 1.256 29.964 28.738 -0.050 0.000 1.203 230 Q HN 0.723 nan 8.270 nan 0.000 0.415 231 I N 2.389 122.873 120.570 -0.144 0.000 2.533 231 I HA 0.320 4.489 4.170 -0.002 0.000 0.290 231 I C -0.979 175.067 176.117 -0.119 0.000 1.056 231 I CA -0.446 60.771 61.300 -0.139 0.000 1.057 231 I CB 2.681 40.524 38.000 -0.261 0.000 1.240 231 I HN 0.539 nan 8.210 nan 0.000 0.423 232 T N 4.938 119.510 114.554 0.029 0.000 2.840 232 T HA 0.697 5.046 4.350 -0.002 0.000 0.287 232 T C -0.416 174.413 174.700 0.214 0.000 0.991 232 T CA -0.553 61.616 62.100 0.115 0.000 0.964 232 T CB 1.610 70.521 68.868 0.072 0.000 0.954 232 T HN 0.602 nan 8.240 nan 0.000 0.438 233 A N 2.727 125.746 122.820 0.332 0.000 2.312 233 A HA 0.870 5.189 4.320 -0.002 0.000 0.328 233 A C 0.457 178.123 177.584 0.136 0.000 1.158 233 A CA -0.734 51.448 52.037 0.241 0.000 0.821 233 A CB 0.639 19.763 19.000 0.207 0.000 1.170 233 A HN 0.836 nan 8.150 nan 0.000 0.490 234 T N -1.225 113.377 114.554 0.080 0.000 2.876 234 T HA 0.656 5.005 4.350 -0.002 0.000 0.289 234 T C -0.877 173.819 174.700 -0.007 0.000 1.014 234 T CA -0.614 61.510 62.100 0.040 0.000 0.986 234 T CB 1.236 70.121 68.868 0.029 0.000 1.021 234 T HN 0.634 nan 8.240 nan 0.000 0.458 235 V N 4.012 123.899 119.914 -0.044 0.000 2.495 235 V HA 0.477 4.596 4.120 -0.002 0.000 0.298 235 V C -2.332 173.672 176.094 -0.150 0.000 1.031 235 V CA -2.267 59.940 62.300 -0.156 0.000 0.871 235 V CB 1.572 33.253 31.823 -0.237 0.000 0.988 235 V HN 0.813 nan 8.190 nan 0.000 0.432 236 P HA -0.002 nan 4.420 nan 0.000 0.264 236 P C 0.802 178.030 177.300 -0.120 0.000 1.183 236 P CA 0.268 63.295 63.100 -0.123 0.000 0.763 236 P CB 0.633 32.259 31.700 -0.124 0.000 0.807 237 E N 4.155 124.316 120.200 -0.065 0.000 2.208 237 E HA -0.291 4.058 4.350 -0.002 0.000 0.202 237 E C 1.526 178.098 176.600 -0.047 0.000 1.014 237 E CA 2.038 58.413 56.400 -0.042 0.000 0.819 237 E CB -0.268 29.420 29.700 -0.020 0.000 0.735 237 E HN 0.189 nan 8.360 nan 0.000 0.469 238 K N -0.387 119.977 120.400 -0.060 0.000 2.211 238 K HA 0.114 4.433 4.320 -0.002 0.000 0.201 238 K C 1.968 178.535 176.600 -0.054 0.000 1.052 238 K CA 0.901 57.163 56.287 -0.042 0.000 0.973 238 K CB -0.171 32.310 32.500 -0.032 0.000 0.766 238 K HN 0.280 nan 8.250 nan 0.000 0.466 239 L N 0.191 121.334 121.223 -0.132 0.000 2.156 239 L HA 0.026 4.365 4.340 -0.002 0.000 0.208 239 L C 1.242 178.064 176.870 -0.079 0.000 1.095 239 L CA 0.835 55.569 54.840 -0.177 0.000 0.770 239 L CB -0.295 41.484 42.059 -0.466 0.000 0.914 239 L HN 0.150 nan 8.230 nan 0.000 0.439 240 N N -0.250 118.392 118.700 -0.097 0.000 2.376 240 N HA -0.024 4.715 4.740 -0.002 0.000 0.249 240 N C 1.248 176.798 175.510 0.066 0.000 1.140 240 N CA 0.005 53.093 53.050 0.064 0.000 0.870 240 N CB 0.147 38.657 38.487 0.038 0.000 1.124 240 N HN 0.072 nan 8.380 nan 0.000 0.505 241 E N 0.045 120.274 120.200 0.049 0.000 2.086 241 E HA -0.189 4.160 4.350 -0.002 0.000 0.200 241 E C 1.023 177.653 176.600 0.051 0.000 1.012 241 E CA 1.256 57.680 56.400 0.040 0.000 0.812 241 E CB -0.459 29.261 29.700 0.034 0.000 0.743 241 E HN 0.613 nan 8.360 nan 0.000 0.453 245 G N -0.010 108.832 108.800 0.070 0.000 2.511 245 G HA2 0.697 4.656 3.960 -0.002 0.000 0.316 245 G HA3 0.697 4.656 3.960 -0.002 0.000 0.316 245 G C -0.447 174.438 174.900 -0.024 0.000 1.210 245 G CA -0.721 44.364 45.100 -0.026 0.000 0.969 245 G HN 0.106 nan 8.290 nan 0.000 0.492 246 K N -1.253 119.050 120.400 -0.160 0.000 2.480 246 K HA 0.628 4.947 4.320 -0.002 0.000 0.258 246 K C -1.698 174.835 176.600 -0.112 0.000 0.990 246 K CA -0.836 55.394 56.287 -0.095 0.000 0.857 246 K CB 2.880 35.311 32.500 -0.114 0.000 1.384 246 K HN 0.233 nan 8.250 nan 0.000 0.446 247 V N 1.866 121.721 119.914 -0.098 0.000 2.483 247 V HA 0.195 4.314 4.120 -0.002 0.000 0.297 247 V C -1.041 174.852 176.094 -0.334 0.000 1.027 247 V CA -0.668 61.502 62.300 -0.217 0.000 0.855 247 V CB 1.625 33.258 31.823 -0.318 0.000 0.995 247 V HN 0.671 nan 8.190 nan 0.000 0.424 248 Q N 4.473 124.096 119.800 -0.295 0.000 2.368 248 Q HA 0.529 4.868 4.340 -0.002 0.000 0.256 248 Q C -1.209 174.568 176.000 -0.372 0.000 0.980 248 Q CA -0.016 55.612 55.803 -0.291 0.000 0.887 248 Q CB 0.721 29.330 28.738 -0.216 0.000 1.221 248 Q HN 0.511 nan 8.270 nan 0.000 0.458 249 F N 3.434 123.282 119.950 -0.170 0.000 2.380 249 F HA 0.526 5.052 4.527 -0.001 0.000 0.325 249 F C -0.078 175.541 175.800 -0.301 0.000 1.136 249 F CA 0.003 57.964 58.000 -0.065 0.000 1.171 249 F CB 0.775 39.762 39.000 -0.022 0.000 1.230 249 F HN 0.443 nan 8.300 nan 0.000 0.554 250 F N 0.091 120.198 119.950 0.261 0.000 2.588 250 F HA 0.641 5.167 4.527 -0.002 0.000 0.310 250 F C -0.945 174.971 175.800 0.193 0.000 1.082 250 F CA -1.145 56.969 58.000 0.190 0.000 0.929 250 F CB 1.894 41.003 39.000 0.180 0.000 1.254 250 F HN -0.059 nan 8.300 nan 0.000 0.455 251 V N 2.239 122.352 119.914 0.331 0.000 2.444 251 V HA 0.302 4.422 4.120 -0.002 0.000 0.294 251 V C -0.283 175.932 176.094 0.202 0.000 1.022 251 V CA -1.179 61.271 62.300 0.249 0.000 0.850 251 V CB 1.442 33.385 31.823 0.200 0.000 0.992 251 V HN 0.842 nan 8.190 nan 0.000 0.426 252 N N 3.802 122.567 118.700 0.108 0.000 2.701 252 N HA -0.235 4.504 4.740 -0.002 0.000 0.250 252 N C 0.522 176.057 175.510 0.043 0.000 1.046 252 N CA 1.591 54.621 53.050 -0.034 0.000 0.733 252 N CB -1.286 37.203 38.487 0.004 0.000 0.973 252 N HN 1.134 nan 8.380 nan 0.000 0.541 253 H N -3.830 115.330 119.070 0.150 0.000 3.132 253 H HA -0.173 4.382 4.556 -0.001 0.000 0.237 253 H C -0.112 175.358 175.328 0.237 0.000 1.189 253 H CA 0.735 56.851 56.048 0.113 0.000 1.129 253 H CB -0.730 29.038 29.762 0.010 0.000 1.225 253 H HN 0.214 nan 8.280 nan 0.000 0.323 254 I N 0.909 121.717 120.570 0.396 0.000 2.412 254 I HA 0.431 4.600 4.170 -0.002 0.000 0.296 254 I C 1.107 177.419 176.117 0.325 0.000 0.987 254 I CA -0.387 61.109 61.300 0.328 0.000 1.180 254 I CB 1.330 39.436 38.000 0.177 0.000 1.340 254 I HN 0.210 nan 8.210 nan 0.000 0.455 255 A N 5.016 127.941 122.820 0.174 0.000 2.548 255 A HA 0.423 4.742 4.320 -0.002 0.000 0.247 255 A C 0.410 177.912 177.584 -0.138 0.000 1.067 255 A CA -0.071 51.812 52.037 -0.257 0.000 0.757 255 A CB -0.126 18.747 19.000 -0.210 0.000 0.996 255 A HN 0.872 nan 8.150 nan 0.000 0.504 256 A N 3.586 126.301 122.820 -0.176 0.000 2.394 256 A HA 0.687 5.006 4.320 -0.002 0.000 0.333 256 A C 0.891 178.430 177.584 -0.074 0.000 1.397 256 A CA 0.380 52.374 52.037 -0.072 0.000 0.884 256 A CB -0.611 18.375 19.000 -0.023 0.000 1.147 256 A HN 2.875 nan 8.150 nan 0.000 0.505 257 G N 2.261 111.018 108.800 -0.072 0.000 2.860 257 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.553 257 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.553 257 G C -0.597 174.264 174.900 -0.065 0.000 1.439 257 G CA -0.266 44.801 45.100 -0.056 0.000 0.879 257 G HN 0.788 nan 8.290 nan 0.000 0.545 258 D N 1.549 121.922 120.400 -0.045 0.000 2.400 258 D HA 0.439 5.078 4.640 -0.002 0.000 0.238 258 D C -1.646 174.633 176.300 -0.036 0.000 1.157 258 D CA -0.126 53.847 54.000 -0.046 0.000 0.889 258 D CB 0.182 40.964 40.800 -0.031 0.000 1.199 258 D HN 0.338 nan 8.370 nan 0.000 0.436 259 P HA -0.014 nan 4.420 nan 0.000 0.262 259 P C -0.657 176.636 177.300 -0.011 0.000 1.182 259 P CA -0.018 63.045 63.100 -0.063 0.000 0.761 259 P CB 0.440 32.088 31.700 -0.085 0.000 0.795 260 V N 6.740 126.673 119.914 0.032 0.000 2.432 260 V HA 0.239 4.358 4.120 -0.002 0.000 0.275 260 V C -1.785 174.336 176.094 0.046 0.000 1.043 260 V CA -1.749 60.602 62.300 0.084 0.000 0.925 260 V CB 0.913 32.876 31.823 0.233 0.000 0.985 260 V HN 0.556 nan 8.190 nan 0.000 0.466 261 P HA 0.145 nan 4.420 nan 0.000 0.276 261 P C -0.271 177.064 177.300 0.059 0.000 1.235 261 P CA -0.024 63.094 63.100 0.031 0.000 0.772 261 P CB 0.947 32.659 31.700 0.021 0.000 0.871 262 V N 4.033 123.991 119.914 0.073 0.000 2.655 262 V HA 0.051 4.170 4.120 -0.002 0.000 0.300 262 V C 1.643 177.781 176.094 0.074 0.000 1.044 262 V CA 0.324 62.681 62.300 0.096 0.000 1.095 262 V CB 0.340 32.250 31.823 0.145 0.000 0.952 262 V HN 0.750 nan 8.190 nan 0.000 0.485 263 T N 1.505 116.099 114.554 0.068 0.000 2.732 263 T HA 0.147 4.496 4.350 -0.002 0.000 0.287 263 T C 1.043 175.771 174.700 0.046 0.000 0.993 263 T CA 0.083 62.213 62.100 0.051 0.000 0.966 263 T CB 0.595 69.491 68.868 0.047 0.000 1.047 263 T HN 0.661 nan 8.240 nan 0.000 0.527 264 E N -0.248 119.974 120.200 0.036 0.000 2.338 264 E HA -0.104 4.245 4.350 -0.002 0.000 0.197 264 E C 1.007 177.624 176.600 0.028 0.000 1.007 264 E CA 0.989 57.407 56.400 0.031 0.000 0.849 264 E CB -0.378 29.337 29.700 0.025 0.000 0.774 264 E HN 0.722 nan 8.360 nan 0.000 0.506 265 D N 0.108 120.525 120.400 0.030 0.000 2.525 265 D HA 0.107 4.746 4.640 -0.002 0.000 0.229 265 D C -0.652 175.664 176.300 0.026 0.000 1.202 265 D CA -0.161 53.854 54.000 0.025 0.000 0.828 265 D CB -0.304 40.511 40.800 0.024 0.000 1.008 265 D HN 0.056 nan 8.370 nan 0.000 0.493 269 S N 0.206 116.039 115.700 0.223 0.000 2.548 269 S HA 0.935 5.404 4.470 -0.002 0.000 0.286 269 S C -0.220 174.336 174.600 -0.074 0.000 1.098 269 S CA -0.320 57.913 58.200 0.055 0.000 0.930 269 S CB 2.070 65.278 63.200 0.012 0.000 1.070 269 S HN 1.231 nan 8.310 nan 0.000 0.480 270 T N 0.359 114.707 114.554 -0.344 0.000 2.696 270 T HA 0.760 5.109 4.350 -0.002 0.000 0.291 270 T C -1.571 172.953 174.700 -0.294 0.000 1.095 270 T CA -0.442 61.451 62.100 -0.345 0.000 1.026 270 T CB 1.738 70.264 68.868 -0.570 0.000 1.390 270 T HN 0.484 nan 8.240 nan 0.000 0.513 271 S N 1.182 116.734 115.700 -0.246 0.000 2.668 271 S HA 0.686 5.155 4.470 -0.002 0.000 0.277 271 S C -1.702 172.756 174.600 -0.235 0.000 1.170 271 S CA -0.664 57.412 58.200 -0.207 0.000 0.994 271 S CB 0.457 63.573 63.200 -0.139 0.000 1.051 271 S HN 0.503 nan 8.310 nan 0.000 0.484 272 I N 4.894 125.286 120.570 -0.297 0.000 2.465 272 I HA 0.526 4.695 4.170 -0.002 0.000 0.291 272 I C -0.496 175.333 176.117 -0.481 0.000 1.014 272 I CA -0.863 60.176 61.300 -0.435 0.000 1.093 272 I CB 1.758 39.393 38.000 -0.608 0.000 1.267 272 I HN 0.642 nan 8.210 nan 0.000 0.431 273 I N 6.090 126.409 120.570 -0.418 0.000 2.355 273 I HA 0.324 4.493 4.170 -0.002 0.000 0.288 273 I C -0.537 175.406 176.117 -0.291 0.000 0.999 273 I CA -0.514 60.614 61.300 -0.287 0.000 1.163 273 I CB 1.021 38.935 38.000 -0.144 0.000 1.316 273 I HN 0.267 nan 8.210 nan 0.000 0.454 274 F N 4.434 124.359 119.950 -0.042 0.000 2.384 274 F HA 0.180 4.707 4.527 -0.002 0.000 0.338 274 F C 1.400 177.174 175.800 -0.042 0.000 1.103 274 F CA -0.155 57.821 58.000 -0.041 0.000 1.157 274 F CB 1.009 39.981 39.000 -0.047 0.000 1.167 274 F HN 0.487 nan 8.300 nan 0.000 0.529 275 D N -0.094 120.411 120.400 0.175 0.000 2.262 275 D HA 0.008 4.647 4.640 -0.002 0.000 0.212 275 D C 0.852 177.178 176.300 0.042 0.000 0.964 275 D CA 1.120 55.165 54.000 0.075 0.000 0.875 275 D CB 0.240 41.070 40.800 0.049 0.000 0.996 275 D HN 0.572 nan 8.370 nan 0.000 0.497 276 T N -2.066 112.510 114.554 0.037 0.000 2.883 276 T HA 0.499 4.848 4.350 -0.002 0.000 0.296 276 T C 0.094 174.732 174.700 -0.103 0.000 1.117 276 T CA -0.820 61.257 62.100 -0.037 0.000 1.006 276 T CB 2.244 71.090 68.868 -0.037 0.000 1.191 276 T HN -0.034 nan 8.240 nan 0.000 0.508 277 S N -0.104 115.491 115.700 -0.176 0.000 2.624 277 S HA 0.801 5.270 4.470 -0.002 0.000 0.263 277 S C 0.621 175.074 174.600 -0.244 0.000 1.287 277 S CA 0.054 58.102 58.200 -0.253 0.000 0.990 277 S CB 0.222 63.208 63.200 -0.356 0.000 0.950 277 S HN 2.247 nan 8.310 nan 0.000 0.561 278 G N -0.047 108.597 108.800 -0.261 0.000 2.333 278 G HA2 0.282 4.241 3.960 -0.002 0.000 0.330 278 G HA3 0.282 4.241 3.960 -0.002 0.000 0.330 278 G C -0.995 173.775 174.900 -0.217 0.000 1.465 278 G CA -0.839 44.137 45.100 -0.207 0.000 0.996 278 G HN 0.932 nan 8.290 nan 0.000 0.655 279 S N 1.799 117.406 115.700 -0.155 0.000 2.423 279 S HA 0.307 4.776 4.470 -0.002 0.000 0.302 279 S C 0.357 174.868 174.600 -0.147 0.000 1.143 279 S CA -0.318 57.799 58.200 -0.139 0.000 1.080 279 S CB 0.408 63.558 63.200 -0.084 0.000 1.081 279 S HN 0.458 nan 8.310 nan 0.000 0.522 280 K N 3.075 123.352 120.400 -0.206 0.000 2.258 280 K HA 0.225 4.544 4.320 -0.002 0.000 0.284 280 K C 0.018 176.583 176.600 -0.058 0.000 1.051 280 K CA -0.238 55.951 56.287 -0.164 0.000 0.923 280 K CB 0.752 33.043 32.500 -0.349 0.000 1.046 280 K HN 0.342 nan 8.250 nan 0.000 0.474 281 T N 4.148 118.682 114.554 -0.033 0.000 2.729 281 T HA 0.327 4.676 4.350 -0.002 0.000 0.296 281 T C 0.462 175.220 174.700 0.097 0.000 0.928 281 T CA -0.465 61.633 62.100 -0.003 0.000 1.045 281 T CB 0.059 68.861 68.868 -0.110 0.000 0.902 281 T HN 0.228 nan 8.240 nan 0.000 0.500 282 I N 3.360 124.017 120.570 0.146 0.000 2.359 282 I HA 0.331 4.500 4.170 -0.002 0.000 0.294 282 I C 0.588 176.858 176.117 0.255 0.000 0.987 282 I CA -0.063 61.376 61.300 0.231 0.000 1.225 282 I CB 1.670 39.806 38.000 0.228 0.000 1.366 282 I HN 0.514 nan 8.210 nan 0.000 0.466 283 T N 5.475 120.238 114.554 0.348 0.000 2.841 283 T HA 0.728 5.077 4.350 -0.002 0.000 0.285 283 T C -0.471 174.450 174.700 0.369 0.000 0.991 283 T CA -0.639 61.650 62.100 0.315 0.000 0.966 283 T CB 1.462 70.488 68.868 0.263 0.000 0.962 283 T HN 0.622 nan 8.240 nan 0.000 0.438 284 A N 3.500 126.446 122.820 0.210 0.000 2.276 284 A HA 0.757 5.077 4.320 -0.002 0.000 0.316 284 A C 0.036 177.653 177.584 0.056 0.000 1.229 284 A CA -0.737 51.306 52.037 0.009 0.000 0.851 284 A CB 0.571 19.532 19.000 -0.064 0.000 1.165 284 A HN 0.790 nan 8.150 nan 0.000 0.513 285 R N 2.672 123.214 120.500 0.071 0.000 2.437 285 R HA 0.530 4.869 4.340 -0.002 0.000 0.310 285 R C -1.427 174.925 176.300 0.088 0.000 0.955 285 R CA -0.526 55.650 56.100 0.127 0.000 0.851 285 R CB 0.794 31.241 30.300 0.245 0.000 1.161 285 R HN 0.649 nan 8.270 nan 0.000 0.446 286 F N 6.113 126.050 119.950 -0.022 0.000 2.396 286 F HA 0.499 5.025 4.527 -0.002 0.000 0.343 286 F C -0.861 174.939 175.800 -0.001 0.000 1.104 286 F CA -0.524 57.459 58.000 -0.029 0.000 1.161 286 F CB 0.712 39.702 39.000 -0.016 0.000 1.146 286 F HN 0.367 nan 8.300 nan 0.000 0.522 287 I N 5.141 125.160 120.570 -0.918 0.000 2.498 287 I HA 0.268 4.437 4.170 -0.002 0.000 0.290 287 I C -1.013 174.479 176.117 -1.041 0.000 1.032 287 I CA -1.049 59.815 61.300 -0.727 0.000 1.073 287 I CB 1.867 39.655 38.000 -0.354 0.000 1.251 287 I HN 0.589 nan 8.210 nan 0.000 0.426 288 D N 4.733 124.754 120.400 -0.631 0.000 2.466 288 D HA 0.411 5.050 4.640 -0.002 0.000 0.262 288 D C 1.249 177.453 176.300 -0.159 0.000 1.177 288 D CA -0.420 53.386 54.000 -0.323 0.000 1.035 288 D CB 0.882 41.675 40.800 -0.012 0.000 1.105 288 D HN 0.531 nan 8.370 nan 0.000 0.551 289 A N -0.188 122.601 122.820 -0.052 0.000 1.940 289 A HA -0.189 4.130 4.320 -0.002 0.000 0.221 289 A C 1.049 178.602 177.584 -0.051 0.000 1.190 289 A CA 1.925 53.941 52.037 -0.033 0.000 0.647 289 A CB -0.894 18.112 19.000 0.010 0.000 0.821 289 A HN 0.665 nan 8.150 nan 0.000 0.457 290 E N 0.169 120.347 120.200 -0.038 0.000 2.400 290 E HA 0.370 4.719 4.350 -0.002 0.000 0.232 290 E C 0.401 176.861 176.600 -0.233 0.000 0.988 290 E CA -0.339 56.003 56.400 -0.097 0.000 0.823 290 E CB -0.707 28.976 29.700 -0.028 0.000 1.246 290 E HN 0.379 nan 8.360 nan 0.000 0.441 291 G N 3.324 111.982 108.800 -0.236 0.000 1.988 291 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.255 291 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.255 291 G C -0.518 174.190 174.900 -0.319 0.000 0.631 291 G CA 0.547 45.491 45.100 -0.259 0.000 1.239 291 G HN 0.408 nan 8.290 nan 0.000 0.470 292 Y N -0.700 119.554 120.300 -0.076 0.000 2.335 292 Y HA 0.290 4.839 4.550 -0.001 0.000 0.323 292 Y C 0.808 176.675 175.900 -0.056 0.000 1.224 292 Y CA -1.110 56.963 58.100 -0.044 0.000 1.241 292 Y CB 1.282 39.736 38.460 -0.011 0.000 1.235 292 Y HN 0.266 nan 8.280 nan 0.000 0.492 293 N N 4.128 122.934 118.700 0.176 0.000 2.955 293 N HA 0.202 4.941 4.740 -0.002 0.000 0.242 293 N C -2.245 173.365 175.510 0.167 0.000 1.123 293 N CA -1.249 51.880 53.050 0.131 0.000 0.949 293 N CB 0.843 39.385 38.487 0.090 0.000 1.214 293 N HN 0.420 nan 8.380 nan 0.000 0.504 294 P HA -0.017 nan 4.420 nan 0.000 0.227 294 P C -0.093 177.282 177.300 0.126 0.000 1.161 294 P CA 0.632 63.825 63.100 0.156 0.000 0.788 294 P CB 0.476 32.285 31.700 0.182 0.000 0.822 295 A N 0.413 123.333 122.820 0.166 0.000 2.311 295 A HA 0.684 5.003 4.320 -0.002 0.000 0.334 295 A C -2.582 175.049 177.584 0.078 0.000 1.139 295 A CA -2.073 50.017 52.037 0.088 0.000 0.830 295 A CB -0.097 18.928 19.000 0.042 0.000 1.234 295 A HN -0.082 nan 8.150 nan 0.000 0.483 296 P HA 0.137 nan 4.420 nan 0.000 0.270 296 P C -0.885 176.439 177.300 0.041 0.000 1.227 296 P CA -0.070 63.049 63.100 0.031 0.000 0.788 296 P CB 0.347 32.057 31.700 0.017 0.000 0.926 297 D N -0.113 120.304 120.400 0.028 0.000 2.345 297 D HA 0.273 4.912 4.640 -0.002 0.000 0.247 297 D C 0.790 177.115 176.300 0.042 0.000 1.108 297 D CA 0.180 54.202 54.000 0.037 0.000 0.894 297 D CB 0.505 41.307 40.800 0.004 0.000 1.203 297 D HN 0.320 nan 8.370 nan 0.000 0.430 298 G N 0.960 109.794 108.800 0.057 0.000 2.390 298 G HA2 0.349 4.308 3.960 -0.002 0.000 0.270 298 G HA3 0.349 4.308 3.960 -0.002 0.000 0.270 298 G C -0.214 174.742 174.900 0.093 0.000 1.211 298 G CA -0.363 44.777 45.100 0.067 0.000 0.842 298 G HN 0.350 nan 8.290 nan 0.000 0.519 299 E N 0.001 120.253 120.200 0.087 0.000 2.288 299 E HA 0.616 4.965 4.350 -0.002 0.000 0.268 299 E C -0.731 175.925 176.600 0.092 0.000 0.885 299 E CA -0.577 55.886 56.400 0.104 0.000 0.767 299 E CB 2.545 32.302 29.700 0.094 0.000 1.220 299 E HN 0.446 nan 8.360 nan 0.000 0.427 300 T N 1.629 116.244 114.554 0.101 0.000 2.816 300 T HA 0.589 4.938 4.350 -0.002 0.000 0.299 300 T C -1.544 173.193 174.700 0.063 0.000 1.230 300 T CA -0.500 61.646 62.100 0.076 0.000 1.007 300 T CB 0.846 69.762 68.868 0.081 0.000 1.289 300 T HN 0.331 nan 8.240 nan 0.000 0.508 301 I N 2.897 123.488 120.570 0.035 0.000 2.465 301 I HA 0.518 4.687 4.170 -0.002 0.000 0.291 301 I C -0.778 175.333 176.117 -0.011 0.000 1.014 301 I CA -0.933 60.370 61.300 0.005 0.000 1.093 301 I CB 1.889 39.883 38.000 -0.010 0.000 1.267 301 I HN 0.499 nan 8.210 nan 0.000 0.431 302 I N 7.544 128.086 120.570 -0.047 0.000 2.389 302 I HA 0.360 4.529 4.170 -0.002 0.000 0.288 302 I C -2.444 173.574 176.117 -0.165 0.000 0.999 302 I CA -2.080 59.172 61.300 -0.079 0.000 1.129 302 I CB 1.580 39.544 38.000 -0.059 0.000 1.288 302 I HN 0.208 nan 8.210 nan 0.000 0.444 303 P HA 0.160 nan 4.420 nan 0.000 0.271 303 P C -0.819 176.356 177.300 -0.209 0.000 1.216 303 P CA -0.141 62.866 63.100 -0.155 0.000 0.771 303 P CB 0.887 32.527 31.700 -0.099 0.000 0.864 304 V N 4.528 124.277 119.914 -0.275 0.000 2.487 304 V HA 0.400 4.519 4.120 -0.002 0.000 0.298 304 V C 0.422 176.375 176.094 -0.236 0.000 1.028 304 V CA -0.722 61.403 62.300 -0.292 0.000 0.860 304 V CB 2.010 33.548 31.823 -0.476 0.000 0.991 304 V HN 0.407 nan 8.190 nan 0.000 0.427 305 V N 1.821 121.626 119.914 -0.181 0.000 2.975 305 V HA 0.557 4.676 4.120 -0.002 0.000 0.318 305 V C 0.967 176.962 176.094 -0.166 0.000 1.077 305 V CA -0.124 62.062 62.300 -0.190 0.000 1.000 305 V CB 1.404 33.136 31.823 -0.152 0.000 1.066 305 V HN 0.728 nan 8.190 nan 0.000 0.452 306 T N 1.517 115.956 114.554 -0.193 0.000 2.777 306 T HA 0.026 4.375 4.350 -0.002 0.000 0.266 306 T C 0.432 175.074 174.700 -0.097 0.000 1.040 306 T CA 1.926 63.938 62.100 -0.146 0.000 1.141 306 T CB -0.409 68.360 68.868 -0.164 0.000 0.868 306 T HN 1.013 nan 8.240 nan 0.000 0.444 307 E N -0.223 119.919 120.200 -0.097 0.000 2.388 307 E HA 0.475 4.824 4.350 -0.002 0.000 0.280 307 E C -1.896 174.663 176.600 -0.068 0.000 1.019 307 E CA -0.996 55.362 56.400 -0.069 0.000 0.806 307 E CB 1.165 30.831 29.700 -0.057 0.000 1.246 307 E HN 0.019 nan 8.360 nan 0.000 0.443 308 L N 2.059 123.252 121.223 -0.051 0.000 2.294 308 L HA 0.427 4.766 4.340 -0.002 0.000 0.283 308 L C -1.239 175.610 176.870 -0.034 0.000 1.015 308 L CA -0.278 54.537 54.840 -0.043 0.000 0.831 308 L CB 1.077 43.115 42.059 -0.033 0.000 1.217 308 L HN 0.524 nan 8.230 nan 0.000 0.420 309 D N 4.438 124.814 120.400 -0.040 0.000 2.500 309 D HA 0.146 4.785 4.640 -0.002 0.000 0.219 309 D C 0.256 176.533 176.300 -0.038 0.000 1.137 309 D CA 0.043 54.020 54.000 -0.038 0.000 0.946 309 D CB 0.828 41.599 40.800 -0.048 0.000 1.022 309 D HN 0.670 nan 8.370 nan 0.000 0.518 310 T N -0.980 113.563 114.554 -0.020 0.000 2.898 310 T HA 0.086 4.435 4.350 -0.002 0.000 0.301 310 T C 0.692 175.387 174.700 -0.007 0.000 1.049 310 T CA -0.882 61.213 62.100 -0.009 0.000 1.095 310 T CB 1.233 70.109 68.868 0.013 0.000 0.976 310 T HN 0.289 nan 8.240 nan 0.000 0.539 311 K N 2.207 122.608 120.400 0.002 0.000 2.524 311 K HA 0.022 4.341 4.320 -0.002 0.000 0.279 311 K C -0.123 176.520 176.600 0.071 0.000 0.993 311 K CA -0.110 56.203 56.287 0.042 0.000 1.030 311 K CB 0.342 32.937 32.500 0.158 0.000 0.891 311 K HN 0.600 nan 8.250 nan 0.000 0.488 312 K N 3.105 123.553 120.400 0.079 0.000 2.397 312 K HA -0.043 4.276 4.320 -0.002 0.000 0.265 312 K C -1.719 174.936 176.600 0.091 0.000 0.982 312 K CA -1.146 55.188 56.287 0.079 0.000 0.931 312 K CB 0.163 32.715 32.500 0.087 0.000 0.943 312 K HN 0.457 nan 8.250 nan 0.000 0.501 313 P HA -0.206 nan 4.420 nan 0.000 0.218 313 P C 0.724 178.067 177.300 0.071 0.000 1.149 313 P CA 1.248 64.386 63.100 0.063 0.000 0.817 313 P CB 0.146 31.871 31.700 0.043 0.000 0.785 314 E N -0.837 119.414 120.200 0.084 0.000 2.435 314 E HA -0.062 4.287 4.350 -0.002 0.000 0.195 314 E C 0.332 177.027 176.600 0.160 0.000 1.029 314 E CA 0.364 56.815 56.400 0.085 0.000 0.865 314 E CB -0.829 28.917 29.700 0.076 0.000 0.833 314 E HN 0.169 nan 8.360 nan 0.000 0.510 315 D N 1.697 122.225 120.400 0.213 0.000 2.346 315 D HA 0.004 4.643 4.640 -0.002 0.000 0.260 315 D C 0.016 176.457 176.300 0.235 0.000 1.252 315 D CA 0.282 54.469 54.000 0.311 0.000 0.895 315 D CB 1.298 42.268 40.800 0.284 0.000 1.097 315 D HN -0.066 nan 8.370 nan 0.000 0.489 316 T N 2.765 117.465 114.554 0.244 0.000 3.054 316 T HA 0.062 4.411 4.350 -0.002 0.000 0.255 316 T C 0.278 175.041 174.700 0.105 0.000 1.035 316 T CA -0.238 61.934 62.100 0.119 0.000 0.941 316 T CB 0.149 69.028 68.868 0.018 0.000 1.026 316 T HN 0.367 nan 8.240 nan 0.000 0.533 317 D N 1.481 121.960 120.400 0.131 0.000 2.478 317 D HA 0.498 5.137 4.640 -0.002 0.000 0.274 317 D C 0.193 176.467 176.300 -0.043 0.000 1.234 317 D CA -0.097 53.897 54.000 -0.010 0.000 1.069 317 D CB 1.377 42.094 40.800 -0.138 0.000 1.113 317 D HN 0.432 nan 8.370 nan 0.000 0.571 318 S N -1.357 114.217 115.700 -0.210 0.000 2.638 318 S HA 0.676 5.145 4.470 -0.002 0.000 0.274 318 S C -1.589 172.822 174.600 -0.314 0.000 1.157 318 S CA -0.814 57.328 58.200 -0.096 0.000 0.826 318 S CB 1.214 64.427 63.200 0.023 0.000 1.139 318 S HN 0.395 nan 8.310 nan 0.000 0.474 319 Y N -0.515 119.819 120.300 0.056 0.000 2.576 319 Y HA 0.861 5.410 4.550 -0.002 0.000 0.346 319 Y C 0.594 176.527 175.900 0.056 0.000 1.018 319 Y CA -0.656 57.481 58.100 0.061 0.000 1.050 319 Y CB 2.311 40.813 38.460 0.070 0.000 1.280 319 Y HN 0.976 nan 8.280 nan 0.000 0.474 320 T N -0.542 114.141 114.554 0.216 0.000 2.754 320 T HA 0.847 5.196 4.350 -0.002 0.000 0.296 320 T C -0.818 173.962 174.700 0.132 0.000 1.205 320 T CA -0.114 62.071 62.100 0.142 0.000 1.009 320 T CB 1.748 70.670 68.868 0.089 0.000 1.368 320 T HN 1.088 nan 8.240 nan 0.000 0.509 321 G N 0.089 108.947 108.800 0.097 0.000 2.548 321 G HA2 0.658 4.617 3.960 -0.002 0.000 0.301 321 G HA3 0.658 4.617 3.960 -0.002 0.000 0.301 321 G C -2.355 172.576 174.900 0.051 0.000 1.349 321 G CA -0.674 44.473 45.100 0.078 0.000 0.792 321 G HN 0.800 nan 8.290 nan 0.000 0.481 322 L N -0.181 121.058 121.223 0.027 0.000 2.424 322 L HA 0.740 5.079 4.340 -0.002 0.000 0.258 322 L C -1.029 175.827 176.870 -0.023 0.000 0.995 322 L CA -0.839 54.007 54.840 0.009 0.000 0.821 322 L CB 2.816 44.874 42.059 -0.001 0.000 1.383 322 L HN 0.583 nan 8.230 nan 0.000 0.410 323 I N 2.258 122.820 120.570 -0.015 0.000 2.548 323 I HA 0.383 4.552 4.170 -0.002 0.000 0.287 323 I C -0.804 175.297 176.117 -0.027 0.000 1.103 323 I CA -0.171 61.101 61.300 -0.047 0.000 1.049 323 I CB 1.268 39.261 38.000 -0.013 0.000 1.232 323 I HN 0.787 nan 8.210 nan 0.000 0.429 324 N N 5.404 124.074 118.700 -0.049 0.000 2.738 324 N HA -0.189 4.550 4.740 -0.002 0.000 0.249 324 N C 0.797 176.293 175.510 -0.022 0.000 1.047 324 N CA 1.338 54.367 53.050 -0.036 0.000 0.707 324 N CB -1.215 37.256 38.487 -0.027 0.000 0.937 324 N HN 1.208 nan 8.380 nan 0.000 0.545 325 G N -1.967 106.818 108.800 -0.025 0.000 2.155 325 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.257 325 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.257 325 G C -0.099 174.799 174.900 -0.004 0.000 0.983 325 G CA 0.694 45.784 45.100 -0.016 0.000 0.676 325 G HN 0.628 nan 8.290 nan 0.000 0.528 326 S N -0.523 115.178 115.700 0.003 0.000 2.538 326 S HA 0.763 5.232 4.470 -0.002 0.000 0.288 326 S C 0.206 174.821 174.600 0.025 0.000 1.108 326 S CA 0.071 58.280 58.200 0.015 0.000 0.971 326 S CB 1.949 65.161 63.200 0.019 0.000 1.041 326 S HN 1.559 nan 8.310 nan 0.000 0.483 327 A N 2.923 125.761 122.820 0.030 0.000 2.395 327 A HA 0.532 4.851 4.320 -0.002 0.000 0.286 327 A C 0.895 178.507 177.584 0.046 0.000 1.193 327 A CA -0.288 51.773 52.037 0.041 0.000 0.852 327 A CB -0.625 18.398 19.000 0.039 0.000 1.118 327 A HN 0.794 nan 8.150 nan 0.000 0.524 328 T N 0.419 115.008 114.554 0.059 0.000 2.891 328 T HA 0.764 5.113 4.350 -0.002 0.000 0.294 328 T C 0.416 175.150 174.700 0.057 0.000 1.065 328 T CA 0.091 62.229 62.100 0.063 0.000 0.936 328 T CB 0.860 69.781 68.868 0.088 0.000 1.415 328 T HN 1.577 nan 8.240 nan 0.000 0.572 329 S N -0.312 115.419 115.700 0.051 0.000 2.596 329 S HA 0.416 4.885 4.470 -0.002 0.000 0.270 329 S C 0.235 174.852 174.600 0.028 0.000 1.155 329 S CA -0.809 57.414 58.200 0.038 0.000 0.827 329 S CB 0.854 64.072 63.200 0.029 0.000 1.130 329 S HN 0.924 nan 8.310 nan 0.000 0.467 330 L N -0.298 120.931 121.223 0.011 0.000 2.650 330 L HA 0.505 4.844 4.340 -0.002 0.000 0.235 330 L C 1.240 178.098 176.870 -0.021 0.000 1.149 330 L CA 0.706 55.538 54.840 -0.014 0.000 0.887 330 L CB -1.001 41.036 42.059 -0.036 0.000 1.021 330 L HN 0.690 nan 8.230 nan 0.000 0.441 331 L N -1.013 120.207 121.223 -0.005 0.000 2.609 331 L HA 0.346 4.685 4.340 -0.002 0.000 0.230 331 L C 0.543 177.416 176.870 0.004 0.000 1.087 331 L CA 0.311 55.147 54.840 -0.006 0.000 0.874 331 L CB 0.337 42.395 42.059 -0.000 0.000 1.114 331 L HN 0.085 nan 8.230 nan 0.000 0.488 332 K N 0.914 121.323 120.400 0.016 0.000 2.842 332 K HA 0.416 4.735 4.320 -0.002 0.000 0.176 332 K C -2.619 174.006 176.600 0.042 0.000 1.080 332 K CA -1.826 54.476 56.287 0.026 0.000 0.954 332 K CB 0.878 33.395 32.500 0.028 0.000 1.203 332 K HN -0.079 nan 8.250 nan 0.000 0.611 333 P HA 0.110 nan 4.420 nan 0.000 0.274 333 P C -0.330 177.035 177.300 0.108 0.000 1.231 333 P CA -0.450 62.696 63.100 0.077 0.000 0.790 333 P CB 0.666 32.399 31.700 0.054 0.000 0.951 334 A N 2.937 125.853 122.820 0.160 0.000 2.511 334 A HA 0.107 4.426 4.320 -0.002 0.000 0.242 334 A C 0.325 178.012 177.584 0.172 0.000 1.069 334 A CA 0.087 52.217 52.037 0.154 0.000 0.763 334 A CB -0.402 18.700 19.000 0.170 0.000 1.001 334 A HN 0.289 nan 8.150 nan 0.000 0.498 335 K N 2.054 122.522 120.400 0.114 0.000 2.310 335 K HA 0.351 4.670 4.320 -0.002 0.000 0.290 335 K C 0.126 176.789 176.600 0.104 0.000 1.077 335 K CA 0.057 56.408 56.287 0.108 0.000 0.922 335 K CB 0.402 32.943 32.500 0.068 0.000 1.057 335 K HN 0.739 nan 8.250 nan 0.000 0.479 339 G N 0.080 108.871 108.800 -0.014 0.000 2.176 339 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.232 339 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.232 339 G C 0.004 174.891 174.900 -0.022 0.000 0.986 339 G CA 0.274 45.366 45.100 -0.014 0.000 0.643 339 G HN 0.836 nan 8.290 nan 0.000 0.522 340 E N 0.397 120.577 120.200 -0.034 0.000 2.214 340 E HA 0.600 4.949 4.350 -0.002 0.000 0.274 340 E C -0.119 176.450 176.600 -0.051 0.000 0.977 340 E CA -0.795 55.579 56.400 -0.044 0.000 0.827 340 E CB 0.730 30.398 29.700 -0.053 0.000 1.130 340 E HN 0.196 nan 8.360 nan 0.000 0.394 341 K N 2.377 122.749 120.400 -0.047 0.000 2.211 341 K HA 0.277 4.597 4.320 -0.002 0.000 0.275 341 K C -0.611 175.955 176.600 -0.056 0.000 1.024 341 K CA -0.589 55.672 56.287 -0.045 0.000 0.887 341 K CB 1.327 33.796 32.500 -0.052 0.000 1.084 341 K HN 0.321 nan 8.250 nan 0.000 0.463 342 V N -0.528 119.360 119.914 -0.044 0.000 2.919 342 V HA 0.650 4.769 4.120 -0.002 0.000 0.316 342 V C -0.340 175.725 176.094 -0.048 0.000 1.077 342 V CA -0.938 61.323 62.300 -0.065 0.000 0.977 342 V CB 1.834 33.582 31.823 -0.126 0.000 1.039 342 V HN 0.751 nan 8.190 nan 0.000 0.441 343 S N 1.381 117.033 115.700 -0.080 0.000 2.454 343 S HA 0.849 5.318 4.470 -0.002 0.000 0.306 343 S C -0.710 173.817 174.600 -0.122 0.000 1.100 343 S CA -0.628 57.518 58.200 -0.089 0.000 1.087 343 S CB 1.280 64.429 63.200 -0.085 0.000 1.019 343 S HN 1.039 nan 8.310 nan 0.000 0.480 344 V N 2.424 122.265 119.914 -0.122 0.000 2.628 344 V HA 0.783 4.903 4.120 -0.002 0.000 0.306 344 V C 0.031 176.083 176.094 -0.070 0.000 1.045 344 V CA -0.642 61.541 62.300 -0.196 0.000 0.905 344 V CB 1.870 33.430 31.823 -0.438 0.000 0.997 344 V HN 1.022 nan 8.190 nan 0.000 0.436 345 S N 3.040 118.709 115.700 -0.052 0.000 2.513 345 S HA 0.881 5.350 4.470 -0.002 0.000 0.299 345 S C -0.583 174.037 174.600 0.034 0.000 1.087 345 S CA -0.074 58.122 58.200 -0.006 0.000 1.012 345 S CB 1.640 64.832 63.200 -0.013 0.000 1.044 345 S HN 1.326 nan 8.310 nan 0.000 0.485 346 A N 3.225 126.088 122.820 0.071 0.000 2.335 346 A HA 0.760 5.079 4.320 -0.002 0.000 0.304 346 A C -0.457 177.204 177.584 0.127 0.000 1.118 346 A CA -0.599 51.511 52.037 0.122 0.000 0.757 346 A CB 1.541 20.643 19.000 0.171 0.000 1.188 346 A HN 0.710 nan 8.150 nan 0.000 0.460 347 S N 1.357 117.139 115.700 0.138 0.000 2.503 347 S HA 0.625 5.094 4.470 -0.002 0.000 0.301 347 S C -0.713 173.964 174.600 0.129 0.000 1.087 347 S CA -0.476 57.791 58.200 0.113 0.000 1.042 347 S CB 1.401 64.642 63.200 0.068 0.000 1.043 347 S HN 0.734 nan 8.310 nan 0.000 0.489 348 L N 4.556 125.820 121.223 0.069 0.000 2.280 348 L HA 0.552 4.891 4.340 -0.002 0.000 0.287 348 L C -1.560 175.237 176.870 -0.122 0.000 1.023 348 L CA -0.784 53.994 54.840 -0.104 0.000 0.819 348 L CB 0.303 42.336 42.059 -0.043 0.000 1.212 348 L HN 0.590 nan 8.230 nan 0.000 0.420 349 L N 7.404 128.508 121.223 -0.197 0.000 2.270 349 L HA 0.437 4.776 4.340 -0.002 0.000 0.286 349 L C -2.156 174.638 176.870 -0.127 0.000 1.059 349 L CA -1.956 52.817 54.840 -0.113 0.000 0.839 349 L CB 0.657 42.670 42.059 -0.076 0.000 1.221 349 L HN 0.448 nan 8.230 nan 0.000 0.431 350 P HA 0.050 nan 4.420 nan 0.000 0.271 350 P C 0.158 177.438 177.300 -0.034 0.000 1.216 350 P CA -0.081 62.986 63.100 -0.054 0.000 0.771 350 P CB 0.810 32.491 31.700 -0.032 0.000 0.864 351 N N 2.537 121.226 118.700 -0.018 0.000 2.457 351 N HA -0.090 4.649 4.740 -0.002 0.000 0.180 351 N C 0.147 175.652 175.510 -0.008 0.000 1.050 351 N CA 0.946 53.990 53.050 -0.009 0.000 0.906 351 N CB 0.110 38.598 38.487 0.002 0.000 0.968 351 N HN 0.293 nan 8.380 nan 0.000 0.445 352 K N -0.803 119.593 120.400 -0.006 0.000 2.578 352 K HA 0.575 4.894 4.320 -0.002 0.000 0.269 352 K C -2.163 174.433 176.600 -0.008 0.000 0.941 352 K CA -0.772 55.510 56.287 -0.010 0.000 0.847 352 K CB 1.502 33.992 32.500 -0.016 0.000 1.397 352 K HN -0.016 nan 8.250 nan 0.000 0.422 353 A N 3.128 125.940 122.820 -0.013 0.000 2.475 353 A HA 0.743 5.062 4.320 -0.002 0.000 0.301 353 A C -2.709 174.865 177.584 -0.017 0.000 1.059 353 A CA -1.157 50.871 52.037 -0.015 0.000 0.710 353 A CB 1.159 20.148 19.000 -0.018 0.000 1.288 353 A HN 0.598 nan 8.150 nan 0.000 0.408 354 P HA 0.616 nan 4.420 nan 0.000 0.282 354 P C -0.701 176.590 177.300 -0.015 0.000 1.249 354 P CA -0.106 62.982 63.100 -0.021 0.000 0.806 354 P CB 0.805 32.492 31.700 -0.021 0.000 0.984 355 I N -1.014 119.547 120.570 -0.014 0.000 2.797 355 I HA 0.584 4.753 4.170 -0.002 0.000 0.307 355 I C -0.061 176.024 176.117 -0.054 0.000 1.033 355 I CA -1.445 59.862 61.300 0.011 0.000 1.071 355 I CB 1.946 40.000 38.000 0.090 0.000 1.255 355 I HN 0.003 nan 8.210 nan 0.000 0.445 356 R N 3.279 123.730 120.500 -0.082 0.000 2.216 356 R HA 0.564 4.903 4.340 -0.002 0.000 0.332 356 R C -1.222 174.728 176.300 -0.582 0.000 1.056 356 R CA -0.633 55.285 56.100 -0.303 0.000 0.901 356 R CB 1.429 31.551 30.300 -0.297 0.000 1.039 356 R HN 0.557 nan 8.270 nan 0.000 0.456 357 V N 5.564 125.137 119.914 -0.568 0.000 2.447 357 V HA 0.176 4.295 4.120 -0.002 0.000 0.292 357 V C -0.329 175.532 176.094 -0.388 0.000 1.021 357 V CA -0.494 61.501 62.300 -0.508 0.000 0.850 357 V CB 1.186 32.877 31.823 -0.220 0.000 1.005 357 V HN 0.695 nan 8.190 nan 0.000 0.426 358 Y N 2.085 122.239 120.300 -0.243 0.000 2.222 358 Y HA 0.316 4.865 4.550 -0.002 0.000 0.290 358 Y C 1.195 176.999 175.900 -0.161 0.000 1.123 358 Y CA 0.186 58.067 58.100 -0.365 0.000 1.120 358 Y CB 0.352 38.305 38.460 -0.845 0.000 1.060 358 Y HN 0.507 nan 8.280 nan 0.000 0.508 359 E N 0.824 121.062 120.200 0.062 0.000 2.234 359 E HA 0.528 4.877 4.350 -0.002 0.000 0.266 359 E C -1.387 175.416 176.600 0.339 0.000 0.877 359 E CA -0.633 55.848 56.400 0.136 0.000 0.758 359 E CB 1.662 31.502 29.700 0.233 0.000 1.170 359 E HN 0.297 nan 8.360 nan 0.000 0.415 360 I N 0.386 121.191 120.570 0.391 0.000 2.785 360 I HA 0.969 5.138 4.170 -0.002 0.000 0.302 360 I C -0.146 176.248 176.117 0.462 0.000 1.069 360 I CA -0.679 60.873 61.300 0.420 0.000 1.045 360 I CB 2.385 40.587 38.000 0.337 0.000 1.236 360 I HN 0.564 nan 8.210 nan 0.000 0.429 361 G N 3.951 113.017 108.800 0.444 0.000 2.495 361 G HA2 0.550 4.509 3.960 -0.002 0.000 0.294 361 G HA3 0.550 4.509 3.960 -0.002 0.000 0.294 361 G C -1.798 173.319 174.900 0.362 0.000 1.397 361 G CA -0.880 44.391 45.100 0.286 0.000 0.790 361 G HN 0.662 nan 8.290 nan 0.000 0.486 362 I N 1.269 122.010 120.570 0.285 0.000 2.330 362 I HA 0.257 4.427 4.170 -0.002 0.000 0.289 362 I C -0.511 175.868 176.117 0.437 0.000 1.001 362 I CA -0.759 60.781 61.300 0.400 0.000 1.193 362 I CB 1.807 40.109 38.000 0.505 0.000 1.345 362 I HN 0.360 nan 8.210 nan 0.000 0.461 363 N N 5.990 124.916 118.700 0.377 0.000 2.527 363 N HA 0.464 5.203 4.740 -0.002 0.000 0.236 363 N C -0.213 175.290 175.510 -0.012 0.000 0.999 363 N CA -0.247 52.935 53.050 0.220 0.000 0.935 363 N CB 0.989 39.495 38.487 0.032 0.000 1.132 363 N HN 0.703 nan 8.380 nan 0.000 0.511 364 A N 4.194 126.917 122.820 -0.163 0.000 2.366 364 A HA 0.454 4.773 4.320 -0.002 0.000 0.250 364 A C -2.126 175.218 177.584 -0.400 0.000 1.099 364 A CA -0.854 50.846 52.037 -0.561 0.000 0.794 364 A CB -0.301 18.271 19.000 -0.713 0.000 1.056 364 A HN 0.603 nan 8.150 nan 0.000 0.499 365 P HA 0.141 nan 4.420 nan 0.000 0.272 365 P C -0.394 176.820 177.300 -0.144 0.000 1.240 365 P CA -0.451 62.508 63.100 -0.235 0.000 0.791 365 P CB 0.283 31.883 31.700 -0.168 0.000 0.978 366 E N 1.371 121.529 120.200 -0.070 0.000 2.608 366 E HA -0.163 4.186 4.350 -0.002 0.000 0.259 366 E C -0.042 176.534 176.600 -0.039 0.000 0.951 366 E CA 1.126 57.504 56.400 -0.037 0.000 0.945 366 E CB -0.152 29.542 29.700 -0.010 0.000 0.916 366 E HN 0.453 nan 8.360 nan 0.000 0.477 367 D N -0.063 120.323 120.400 -0.022 0.000 2.265 367 D HA -0.181 4.458 4.640 -0.002 0.000 0.165 367 D C -0.279 176.014 176.300 -0.010 0.000 1.190 367 D CA 0.927 54.919 54.000 -0.013 0.000 1.121 367 D CB -0.898 39.891 40.800 -0.018 0.000 1.158 367 D HN 0.240 nan 8.370 nan 0.000 0.481 368 V N 2.175 122.065 119.914 -0.039 0.000 2.446 368 V HA 0.073 4.192 4.120 -0.002 0.000 0.276 368 V C 0.908 177.069 176.094 0.113 0.000 1.030 368 V CA 0.380 62.676 62.300 -0.006 0.000 1.033 368 V CB 0.932 32.690 31.823 -0.109 0.000 0.993 368 V HN -0.007 nan 8.190 nan 0.000 0.477 369 K N 4.313 124.819 120.400 0.177 0.000 2.156 369 K HA 0.358 4.677 4.320 -0.002 0.000 0.271 369 K C -0.606 176.227 176.600 0.387 0.000 0.995 369 K CA -0.741 55.685 56.287 0.232 0.000 0.890 369 K CB 1.535 34.112 32.500 0.127 0.000 1.073 369 K HN 0.626 nan 8.250 nan 0.000 0.454 370 Y N 3.091 123.557 120.300 0.276 0.000 2.442 370 Y HA 0.130 4.679 4.550 -0.002 0.000 0.330 370 Y C -0.202 175.690 175.900 -0.014 0.000 1.129 370 Y CA -0.228 57.970 58.100 0.163 0.000 1.365 370 Y CB 0.361 38.914 38.460 0.155 0.000 1.233 370 Y HN 0.420 nan 8.280 nan 0.000 0.529 371 I N 6.947 127.005 120.570 -0.853 0.000 2.337 371 I HA 0.068 4.237 4.170 -0.002 0.000 0.291 371 I C -0.352 175.119 176.117 -1.076 0.000 1.046 371 I CA -0.698 60.167 61.300 -0.725 0.000 1.324 371 I CB 0.348 38.063 38.000 -0.475 0.000 1.409 371 I HN 0.589 nan 8.210 nan 0.000 0.494 372 D N 5.805 125.875 120.400 -0.550 0.000 2.488 372 D HA 0.073 4.712 4.640 -0.002 0.000 0.238 372 D C 1.228 177.416 176.300 -0.186 0.000 1.138 372 D CA 0.672 54.517 54.000 -0.258 0.000 0.873 372 D CB 0.638 41.405 40.800 -0.055 0.000 1.183 372 D HN 0.903 nan 8.370 nan 0.000 0.458 373 G N 1.950 110.752 108.800 0.004 0.000 2.225 373 G HA2 -0.324 3.635 3.960 -0.002 0.000 0.267 373 G HA3 -0.324 3.635 3.960 -0.002 0.000 0.267 373 G C 0.901 175.783 174.900 -0.031 0.000 1.024 373 G CA 1.070 46.188 45.100 0.030 0.000 0.784 373 G HN 0.666 nan 8.290 nan 0.000 0.507 374 T N -3.222 111.279 114.554 -0.089 0.000 2.990 374 T HA 0.426 4.775 4.350 -0.002 0.000 0.249 374 T C 1.581 176.258 174.700 -0.038 0.000 1.039 374 T CA 0.912 62.933 62.100 -0.131 0.000 1.036 374 T CB 0.719 69.412 68.868 -0.292 0.000 0.994 374 T HN 1.347 nan 8.240 nan 0.000 0.489 375 G N 2.553 111.451 108.800 0.164 0.000 2.404 375 G HA2 0.372 4.331 3.960 -0.002 0.000 0.289 375 G HA3 0.372 4.331 3.960 -0.002 0.000 0.289 375 G C -0.354 174.435 174.900 -0.184 0.000 1.074 375 G CA -0.468 44.710 45.100 0.129 0.000 1.210 375 G HN 0.432 nan 8.290 nan 0.000 0.434 376 K N 1.568 121.794 120.400 -0.290 0.000 2.123 376 K HA 0.559 4.878 4.320 -0.002 0.000 0.248 376 K C 0.378 176.652 176.600 -0.543 0.000 0.969 376 K CA -0.634 55.441 56.287 -0.353 0.000 0.882 376 K CB 1.638 34.011 32.500 -0.211 0.000 1.080 376 K HN 0.529 nan 8.250 nan 0.000 0.441 377 T N -1.982 112.236 114.554 -0.560 0.000 2.952 377 T HA 0.136 4.485 4.350 -0.002 0.000 0.286 377 T C 0.947 175.346 174.700 -0.501 0.000 1.024 377 T CA -0.777 60.927 62.100 -0.659 0.000 1.029 377 T CB 1.158 69.409 68.868 -1.027 0.000 1.094 377 T HN 0.465 nan 8.240 nan 0.000 0.515 378 N N -0.150 118.238 118.700 -0.520 0.000 2.258 378 N HA -0.027 4.712 4.740 -0.002 0.000 0.187 378 N C 0.092 175.542 175.510 -0.100 0.000 1.012 378 N CA 1.539 54.453 53.050 -0.227 0.000 0.870 378 N CB -0.503 37.953 38.487 -0.052 0.000 0.977 378 N HN 0.759 nan 8.380 nan 0.000 0.434 379 Y N -4.261 116.024 120.300 -0.025 0.000 2.965 379 Y HA 0.576 5.125 4.550 -0.002 0.000 0.310 379 Y C -0.026 175.874 175.900 0.000 0.000 1.480 379 Y CA -1.610 56.485 58.100 -0.007 0.000 1.094 379 Y CB 0.152 38.615 38.460 0.005 0.000 1.377 379 Y HN -0.322 nan 8.280 nan 0.000 0.514 380 S N 1.379 117.281 115.700 0.336 0.000 2.439 380 S HA 0.637 5.106 4.470 -0.002 0.000 0.282 380 S C -0.639 174.134 174.600 0.289 0.000 1.170 380 S CA 0.195 58.521 58.200 0.210 0.000 1.054 380 S CB -0.851 62.435 63.200 0.143 0.000 0.956 380 S HN 1.096 nan 8.310 nan 0.000 0.490 381 S N 4.298 120.128 115.700 0.216 0.000 2.570 381 S HA 0.643 5.112 4.470 -0.002 0.000 0.270 381 S C -1.575 173.190 174.600 0.275 0.000 1.149 381 S CA -1.082 57.299 58.200 0.301 0.000 0.837 381 S CB 1.313 64.706 63.200 0.323 0.000 1.124 381 S HN 0.679 nan 8.310 nan 0.000 0.465 382 K N 0.636 121.228 120.400 0.319 0.000 2.259 382 K HA 0.549 4.868 4.320 -0.002 0.000 0.249 382 K C -1.312 175.415 176.600 0.211 0.000 0.942 382 K CA -0.926 55.483 56.287 0.203 0.000 0.816 382 K CB 1.872 34.395 32.500 0.038 0.000 1.155 382 K HN 0.559 nan 8.250 nan 0.000 0.428 383 L N 2.523 123.777 121.223 0.052 0.000 2.312 383 L HA 0.227 4.566 4.340 -0.002 0.000 0.287 383 L C 0.581 177.325 176.870 -0.209 0.000 1.091 383 L CA 0.574 55.282 54.840 -0.220 0.000 0.846 383 L CB 0.458 42.326 42.059 -0.318 0.000 1.219 383 L HN 0.863 nan 8.230 nan 0.000 0.439 384 A N 2.943 125.696 122.820 -0.112 0.000 2.030 384 A HA 0.192 4.511 4.320 -0.002 0.000 0.215 384 A C 0.878 178.407 177.584 -0.093 0.000 1.164 384 A CA 0.847 52.784 52.037 -0.167 0.000 0.697 384 A CB -0.133 18.790 19.000 -0.128 0.000 0.827 384 A HN 0.618 nan 8.150 nan 0.000 0.457 385 T N 0.735 115.302 114.554 0.022 0.000 2.847 385 T HA 0.486 4.835 4.350 -0.002 0.000 0.291 385 T C -0.860 173.806 174.700 -0.056 0.000 0.998 385 T CA -0.199 61.980 62.100 0.132 0.000 0.967 385 T CB 1.500 70.661 68.868 0.488 0.000 0.954 385 T HN 0.045 nan 8.240 nan 0.000 0.441 386 T N 3.061 117.596 114.554 -0.030 0.000 2.779 386 T HA 0.646 4.995 4.350 -0.002 0.000 0.280 386 T C 1.012 175.736 174.700 0.039 0.000 0.987 386 T CA 0.567 62.631 62.100 -0.059 0.000 0.966 386 T CB 1.165 69.991 68.868 -0.070 0.000 0.933 386 T HN 1.016 nan 8.240 nan 0.000 0.442 387 G N 3.354 112.190 108.800 0.060 0.000 2.561 387 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.289 387 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.289 387 G C 0.934 175.884 174.900 0.083 0.000 1.169 387 G CA 0.539 45.683 45.100 0.072 0.000 0.980 387 G HN 1.336 nan 8.290 nan 0.000 0.550 388 S N -0.928 114.804 115.700 0.054 0.000 2.629 388 S HA 0.553 5.023 4.470 -0.002 0.000 0.236 388 S C 0.366 175.103 174.600 0.229 0.000 1.010 388 S CA 0.752 58.997 58.200 0.074 0.000 0.981 388 S CB 0.767 63.979 63.200 0.020 0.000 0.919 388 S HN 1.248 nan 8.310 nan 0.000 0.514 389 V N 3.221 123.246 119.914 0.185 0.000 2.406 389 V HA 0.473 4.592 4.120 -0.002 0.000 0.272 389 V C -0.428 175.817 176.094 0.252 0.000 1.043 389 V CA -0.675 61.736 62.300 0.185 0.000 0.915 389 V CB 0.297 32.176 31.823 0.093 0.000 0.988 389 V HN 0.529 nan 8.190 nan 0.000 0.466 390 F N 5.040 125.071 119.950 0.135 0.000 2.399 390 F HA 0.712 5.238 4.527 -0.002 0.000 0.334 390 F C 0.360 176.190 175.800 0.051 0.000 1.097 390 F CA -0.088 57.982 58.000 0.118 0.000 1.076 390 F CB 1.608 40.691 39.000 0.137 0.000 1.162 390 F HN 0.539 nan 8.300 nan 0.000 0.495 391 S N 3.440 118.621 115.700 -0.864 0.000 2.548 391 S HA 0.421 4.890 4.470 -0.002 0.000 0.276 391 S C -0.797 173.145 174.600 -1.095 0.000 1.129 391 S CA -0.903 56.845 58.200 -0.753 0.000 0.931 391 S CB 1.298 64.296 63.200 -0.337 0.000 1.068 391 S HN 0.763 nan 8.310 nan 0.000 0.480 392 S N 3.012 118.291 115.700 -0.702 0.000 2.516 392 S HA 0.375 4.844 4.470 -0.002 0.000 0.282 392 S C -1.759 172.602 174.600 -0.398 0.000 1.286 392 S CA -0.811 57.125 58.200 -0.439 0.000 1.066 392 S CB -0.042 63.113 63.200 -0.075 0.000 0.884 392 S HN 0.691 nan 8.310 nan 0.000 0.491 393 P HA 0.388 nan 4.420 nan 0.000 0.250 393 P C -0.033 176.987 177.300 -0.466 0.000 1.808 393 P CA -0.170 62.627 63.100 -0.506 0.000 1.117 393 P CB -0.219 31.086 31.700 -0.658 0.000 1.602 394 G N -0.707 107.952 108.800 -0.234 0.000 2.335 394 G HA2 0.063 4.022 3.960 -0.002 0.000 0.592 394 G HA3 0.063 4.022 3.960 -0.002 0.000 0.592 394 G C -1.210 173.810 174.900 0.201 0.000 1.442 394 G CA -0.697 44.402 45.100 -0.002 0.000 0.976 394 G HN 0.133 nan 8.290 nan 0.000 0.652 395 S N -0.402 115.399 115.700 0.169 0.000 2.549 395 S HA 0.578 5.047 4.470 -0.002 0.000 0.279 395 S C 1.551 176.239 174.600 0.147 0.000 1.321 395 S CA 1.662 59.950 58.200 0.147 0.000 1.054 395 S CB 0.658 63.907 63.200 0.081 0.000 0.899 395 S HN 2.700 nan 8.310 nan 0.000 0.497 396 G N 2.964 111.811 108.800 0.079 0.000 2.144 396 G HA2 -0.194 3.765 3.960 -0.002 0.000 0.218 396 G HA3 -0.194 3.765 3.960 -0.002 0.000 0.218 396 G C -0.424 174.302 174.900 -0.290 0.000 0.988 396 G CA -0.062 44.969 45.100 -0.116 0.000 0.659 396 G HN 0.693 nan 8.290 nan 0.000 0.522 397 Y N 0.384 120.663 120.300 -0.035 0.000 2.331 397 Y HA 0.627 5.176 4.550 -0.002 0.000 0.338 397 Y C 0.328 176.306 175.900 0.129 0.000 0.976 397 Y CA -1.273 56.897 58.100 0.117 0.000 1.137 397 Y CB 0.759 39.298 38.460 0.132 0.000 1.172 397 Y HN 0.175 nan 8.280 nan 0.000 0.478 398 Y N 1.449 121.945 120.300 0.327 0.000 2.319 398 Y HA 0.136 4.685 4.550 -0.002 0.000 0.328 398 Y C 0.447 176.179 175.900 -0.280 0.000 1.133 398 Y CA -1.192 56.891 58.100 -0.029 0.000 1.265 398 Y CB 0.383 38.641 38.460 -0.336 0.000 1.218 398 Y HN 0.497 nan 8.280 nan 0.000 0.508 399 D N 4.617 124.744 120.400 -0.456 0.000 2.325 399 D HA 0.194 4.834 4.640 -0.002 0.000 0.251 399 D C -1.902 173.971 176.300 -0.711 0.000 1.196 399 D CA -2.260 51.071 54.000 -1.115 0.000 0.866 399 D CB 1.416 41.769 40.800 -0.745 0.000 1.101 399 D HN 0.224 nan 8.370 nan 0.000 0.476 400 P HA -0.096 nan 4.420 nan 0.000 0.218 400 P C -0.488 176.198 177.300 -1.023 0.000 1.148 400 P CA 0.584 62.885 63.100 -1.332 0.000 0.822 400 P CB 0.041 30.942 31.700 -1.331 0.000 0.784 401 E N -3.772 116.082 120.200 -0.577 0.000 2.320 401 E HA -0.221 4.128 4.350 -0.002 0.000 0.234 401 E C -0.203 176.253 176.600 -0.241 0.000 1.183 401 E CA -0.128 56.090 56.400 -0.304 0.000 0.713 401 E CB -1.824 27.709 29.700 -0.279 0.000 1.226 401 E HN 0.427 nan 8.360 nan 0.000 0.382 402 W N 0.151 121.372 121.300 -0.132 0.000 2.387 402 W HA -0.164 4.495 4.660 -0.002 0.000 0.272 402 W C 2.286 178.762 176.519 -0.071 0.000 1.224 402 W CA 0.709 57.990 57.345 -0.107 0.000 1.210 402 W CB -0.040 29.372 29.460 -0.080 0.000 1.125 402 W HN 0.208 nan 8.180 nan 0.000 0.572 403 K N 0.187 120.681 120.400 0.157 0.000 2.032 403 K HA -0.190 4.129 4.320 -0.002 0.000 0.209 403 K C 1.594 178.222 176.600 0.046 0.000 1.048 403 K CA 1.489 57.830 56.287 0.089 0.000 0.927 403 K CB -0.418 32.121 32.500 0.066 0.000 0.712 403 K HN 0.146 nan 8.250 nan 0.000 0.441 404 N N 0.975 119.679 118.700 0.006 0.000 2.331 404 N HA -0.074 4.665 4.740 -0.002 0.000 0.180 404 N C 0.190 175.699 175.510 -0.002 0.000 1.019 404 N CA 0.758 53.799 53.050 -0.015 0.000 0.881 404 N CB -0.017 38.436 38.487 -0.057 0.000 0.972 404 N HN 0.178 nan 8.380 nan 0.000 0.435 405 E N 0.629 120.842 120.200 0.022 0.000 2.392 405 E HA 0.037 4.386 4.350 -0.002 0.000 0.264 405 E C 1.135 177.764 176.600 0.049 0.000 1.024 405 E CA -0.010 56.418 56.400 0.046 0.000 0.903 405 E CB 0.738 30.515 29.700 0.129 0.000 0.963 405 E HN 0.224 nan 8.360 nan 0.000 0.432 406 S N 3.009 118.728 115.700 0.031 0.000 2.370 406 S HA -0.164 4.305 4.470 -0.002 0.000 0.226 406 S C 0.619 175.228 174.600 0.016 0.000 1.033 406 S CA 1.122 59.333 58.200 0.018 0.000 1.011 406 S CB 0.005 63.211 63.200 0.010 0.000 0.852 406 S HN 0.297 nan 8.310 nan 0.000 0.457 407 K N 2.067 122.482 120.400 0.025 0.000 2.293 407 K HA 0.612 4.931 4.320 -0.002 0.000 0.267 407 K C -0.323 176.273 176.600 -0.006 0.000 1.010 407 K CA -0.200 56.084 56.287 -0.004 0.000 0.875 407 K CB 1.466 33.954 32.500 -0.020 0.000 1.106 407 K HN 0.351 nan 8.250 nan 0.000 0.450 408 K N 3.017 123.381 120.400 -0.060 0.000 2.123 408 K HA 0.507 4.826 4.320 -0.002 0.000 0.248 408 K C -2.739 173.662 176.600 -0.332 0.000 0.969 408 K CA -1.945 54.261 56.287 -0.134 0.000 0.882 408 K CB 0.010 32.482 32.500 -0.045 0.000 1.080 408 K HN 0.294 nan 8.250 nan 0.000 0.441 409 P HA 0.167 nan 4.420 nan 0.000 0.272 409 P C -0.744 176.389 177.300 -0.279 0.000 1.223 409 P CA -0.285 62.435 63.100 -0.633 0.000 0.784 409 P CB 0.529 31.566 31.700 -1.106 0.000 0.923 410 N N -0.646 117.960 118.700 -0.156 0.000 2.604 410 N HA 0.134 4.873 4.740 -0.002 0.000 0.297 410 N C 0.639 176.155 175.510 0.011 0.000 1.266 410 N CA -0.562 52.452 53.050 -0.060 0.000 0.961 410 N CB 0.004 38.461 38.487 -0.050 0.000 1.166 410 N HN 0.278 nan 8.380 nan 0.000 0.601 411 E N -1.056 119.159 120.200 0.026 0.000 2.284 411 E HA -0.229 4.120 4.350 -0.002 0.000 0.200 411 E C 1.026 177.683 176.600 0.096 0.000 1.008 411 E CA 1.633 58.066 56.400 0.054 0.000 0.829 411 E CB -0.233 29.498 29.700 0.052 0.000 0.744 411 E HN 0.720 nan 8.360 nan 0.000 0.491 412 S N -0.312 115.465 115.700 0.129 0.000 2.527 412 S HA -0.102 4.367 4.470 -0.002 0.000 0.222 412 S C 0.564 175.284 174.600 0.200 0.000 0.985 412 S CA -0.326 58.017 58.200 0.238 0.000 0.921 412 S CB -0.212 63.146 63.200 0.263 0.000 0.772 412 S HN 0.288 nan 8.310 nan 0.000 0.529 413 Y N 3.475 123.767 120.300 -0.014 0.000 2.442 413 Y HA 0.514 5.063 4.550 -0.002 0.000 0.330 413 Y C 0.052 175.858 175.900 -0.157 0.000 1.129 413 Y CA -0.613 57.450 58.100 -0.062 0.000 1.365 413 Y CB 0.457 38.825 38.460 -0.153 0.000 1.233 413 Y HN 0.009 nan 8.280 nan 0.000 0.529 414 R N 4.587 124.541 120.500 -0.910 0.000 2.476 414 R HA 0.475 4.814 4.340 -0.002 0.000 0.305 414 R C -0.697 174.941 176.300 -1.103 0.000 0.965 414 R CA -0.795 54.754 56.100 -0.919 0.000 0.867 414 R CB 1.467 31.268 30.300 -0.831 0.000 1.176 414 R HN 0.956 nan 8.270 nan 0.000 0.447 415 G N 2.648 110.921 108.800 -0.878 0.000 2.416 415 G HA2 0.663 4.622 3.960 -0.002 0.000 0.324 415 G HA3 0.663 4.622 3.960 -0.002 0.000 0.324 415 G C -1.085 173.676 174.900 -0.231 0.000 1.194 415 G CA -0.302 44.609 45.100 -0.316 0.000 0.922 415 G HN 0.302 nan 8.290 nan 0.000 0.467 416 F N 0.552 120.656 119.950 0.256 0.000 2.520 416 F HA 0.487 5.013 4.527 -0.002 0.000 0.322 416 F C 0.079 176.156 175.800 0.462 0.000 1.103 416 F CA -0.839 57.358 58.000 0.330 0.000 0.926 416 F CB 2.481 41.584 39.000 0.171 0.000 1.154 416 F HN 0.359 nan 8.300 nan 0.000 0.453 417 H N -0.346 119.063 119.070 0.564 0.000 2.529 417 H HA 0.371 4.926 4.556 -0.001 0.000 0.348 417 H C -0.371 175.256 175.328 0.499 0.000 1.152 417 H CA -1.025 55.392 56.048 0.615 0.000 1.202 417 H CB 1.888 32.128 29.762 0.796 0.000 1.562 417 H HN 0.510 nan 8.280 nan 0.000 0.515 418 S N 0.708 116.673 115.700 0.441 0.000 2.549 418 S HA -0.028 4.442 4.470 -0.002 0.000 0.283 418 S C 0.694 175.358 174.600 0.108 0.000 1.320 418 S CA -0.485 57.854 58.200 0.232 0.000 1.058 418 S CB 0.295 63.461 63.200 -0.056 0.000 0.882 418 S HN 0.753 nan 8.310 nan 0.000 0.498 419 D N 3.425 123.919 120.400 0.158 0.000 2.162 419 D HA -0.091 4.548 4.640 -0.002 0.000 0.203 419 D C 1.811 178.082 176.300 -0.048 0.000 0.967 419 D CA 1.724 55.794 54.000 0.117 0.000 0.840 419 D CB -1.166 39.732 40.800 0.163 0.000 0.972 419 D HN 0.624 nan 8.370 nan 0.000 0.482 420 T N -1.582 112.941 114.554 -0.051 0.000 2.542 420 T HA -0.040 4.310 4.350 -0.002 0.000 0.257 420 T C 1.170 175.772 174.700 -0.163 0.000 1.111 420 T CA 1.056 63.106 62.100 -0.085 0.000 1.203 420 T CB -0.576 68.257 68.868 -0.057 0.000 0.866 420 T HN 0.282 nan 8.240 nan 0.000 0.399 421 S N -1.195 114.388 115.700 -0.195 0.000 2.588 421 S HA 0.515 4.985 4.470 -0.002 0.000 0.275 421 S C -0.741 173.724 174.600 -0.224 0.000 1.130 421 S CA -0.844 57.233 58.200 -0.205 0.000 0.855 421 S CB 1.111 64.250 63.200 -0.102 0.000 1.116 421 S HN 0.280 nan 8.310 nan 0.000 0.472 422 Y N 1.487 121.753 120.300 -0.057 0.000 2.523 422 Y HA 0.368 4.917 4.550 -0.002 0.000 0.279 422 Y C 1.441 177.251 175.900 -0.149 0.000 1.139 422 Y CA 0.067 58.125 58.100 -0.069 0.000 1.296 422 Y CB -0.013 38.493 38.460 0.076 0.000 1.045 422 Y HN 0.434 nan 8.280 nan 0.000 0.538 423 S N 0.249 115.964 115.700 0.026 0.000 2.548 423 S HA 0.322 4.791 4.470 -0.002 0.000 0.277 423 S C -0.222 174.330 174.600 -0.080 0.000 1.315 423 S CA -0.499 57.681 58.200 -0.033 0.000 1.050 423 S CB 1.057 64.248 63.200 -0.015 0.000 0.918 423 S HN -0.136 nan 8.310 nan 0.000 0.497 424 V N 4.960 124.822 119.914 -0.086 0.000 2.350 424 V HA 0.124 4.243 4.120 -0.002 0.000 0.276 424 V C 1.281 177.338 176.094 -0.063 0.000 1.028 424 V CA -0.453 61.789 62.300 -0.097 0.000 0.860 424 V CB 1.160 32.925 31.823 -0.096 0.000 0.990 424 V HN 0.878 nan 8.190 nan 0.000 0.453 425 V N 1.088 120.967 119.914 -0.060 0.000 2.515 425 V HA -0.005 4.115 4.120 -0.002 0.000 0.250 425 V C 0.673 176.749 176.094 -0.029 0.000 1.058 425 V CA 1.600 63.876 62.300 -0.039 0.000 1.064 425 V CB -0.676 31.125 31.823 -0.035 0.000 0.675 425 V HN 0.919 nan 8.190 nan 0.000 0.461 426 D N -0.498 119.884 120.400 -0.029 0.000 2.781 426 D HA 0.270 4.909 4.640 -0.002 0.000 0.295 426 D C 0.406 176.695 176.300 -0.018 0.000 1.143 426 D CA 0.355 54.344 54.000 -0.019 0.000 1.076 426 D CB 0.874 41.666 40.800 -0.013 0.000 1.444 426 D HN 0.192 nan 8.370 nan 0.000 0.567 427 T N -2.443 112.103 114.554 -0.012 0.000 3.251 427 T HA 0.314 4.663 4.350 -0.002 0.000 0.259 427 T C 0.514 175.210 174.700 -0.007 0.000 0.998 427 T CA -0.223 61.869 62.100 -0.012 0.000 0.905 427 T CB -1.111 67.750 68.868 -0.012 0.000 1.067 427 T HN 0.518 nan 8.240 nan 0.000 0.569 428 S N 1.262 116.962 115.700 -0.001 0.000 2.585 428 S HA 0.437 4.906 4.470 -0.002 0.000 0.273 428 S C -2.807 171.804 174.600 0.018 0.000 1.339 428 S CA -1.226 56.980 58.200 0.010 0.000 1.028 428 S CB 0.287 63.498 63.200 0.018 0.000 0.906 428 S HN 0.121 nan 8.310 nan 0.000 0.528 429 P HA 0.157 nan 4.420 nan 0.000 0.268 429 P C -0.850 176.493 177.300 0.071 0.000 1.204 429 P CA -0.029 63.090 63.100 0.032 0.000 0.768 429 P CB 0.278 31.996 31.700 0.029 0.000 0.842 430 Q N 2.064 121.918 119.800 0.091 0.000 2.398 430 Q HA 0.301 4.640 4.340 -0.002 0.000 0.251 430 Q C -0.438 175.648 176.000 0.144 0.000 0.999 430 Q CA 0.068 55.989 55.803 0.197 0.000 0.874 430 Q CB 0.591 29.460 28.738 0.217 0.000 1.215 430 Q HN 0.340 nan 8.270 nan 0.000 0.470 431 T N 1.089 115.685 114.554 0.069 0.000 2.797 431 T HA 0.487 4.836 4.350 -0.002 0.000 0.279 431 T C -0.472 174.163 174.700 -0.109 0.000 0.991 431 T CA -0.584 61.516 62.100 -0.002 0.000 0.979 431 T CB 2.062 70.919 68.868 -0.018 0.000 0.943 431 T HN 0.336 nan 8.240 nan 0.000 0.444 432 V N 3.203 123.081 119.914 -0.060 0.000 2.628 432 V HA 0.897 5.016 4.120 -0.002 0.000 0.306 432 V C -0.798 175.256 176.094 -0.066 0.000 1.045 432 V CA -0.357 61.863 62.300 -0.134 0.000 0.905 432 V CB 1.824 33.613 31.823 -0.056 0.000 0.997 432 V HN 1.118 nan 8.190 nan 0.000 0.436 433 S N 4.967 120.597 115.700 -0.116 0.000 2.536 433 S HA 0.986 5.455 4.470 -0.002 0.000 0.271 433 S C -0.727 173.830 174.600 -0.071 0.000 1.134 433 S CA -0.025 58.139 58.200 -0.058 0.000 0.897 433 S CB 1.785 64.940 63.200 -0.075 0.000 1.094 433 S HN 2.094 nan 8.310 nan 0.000 0.473 434 A N 1.621 124.407 122.820 -0.057 0.000 2.557 434 A HA 0.869 5.188 4.320 -0.002 0.000 0.292 434 A C -1.585 175.815 177.584 -0.308 0.000 1.139 434 A CA -0.872 51.061 52.037 -0.174 0.000 0.665 434 A CB 1.140 20.054 19.000 -0.143 0.000 1.285 434 A HN 0.836 nan 8.150 nan 0.000 0.433 435 E N -0.437 119.464 120.200 -0.499 0.000 2.222 435 E HA 0.659 5.008 4.350 -0.002 0.000 0.267 435 E C -1.750 174.466 176.600 -0.640 0.000 0.884 435 E CA -0.159 55.988 56.400 -0.422 0.000 0.764 435 E CB 1.821 31.364 29.700 -0.262 0.000 1.169 435 E HN 0.421 nan 8.360 nan 0.000 0.413 436 F N 0.630 120.563 119.950 -0.030 0.000 2.579 436 F HA 0.385 4.911 4.527 -0.002 0.000 0.324 436 F C 0.197 175.987 175.800 -0.016 0.000 1.058 436 F CA -0.869 57.152 58.000 0.036 0.000 0.944 436 F CB 1.748 40.878 39.000 0.216 0.000 1.245 436 F HN 0.289 nan 8.300 nan 0.000 0.477 437 E N 1.348 121.659 120.200 0.186 0.000 2.171 437 E HA 0.526 4.875 4.350 -0.002 0.000 0.271 437 E C -1.405 175.229 176.600 0.055 0.000 0.916 437 E CA -0.759 55.682 56.400 0.070 0.000 0.774 437 E CB 1.387 31.102 29.700 0.025 0.000 1.128 437 E HN 0.429 nan 8.360 nan 0.000 0.403 438 I N 6.973 127.536 120.570 -0.011 0.000 2.325 438 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 438 I C -2.041 174.058 176.117 -0.030 0.000 1.019 438 I CA -2.087 59.183 61.300 -0.050 0.000 1.302 438 I CB 1.059 38.990 38.000 -0.114 0.000 1.401 438 I HN 0.351 nan 8.210 nan 0.000 0.485 439 P HA 0.044 nan 4.420 nan 0.000 0.269 439 P C -0.127 177.166 177.300 -0.012 0.000 1.209 439 P CA -0.375 62.717 63.100 -0.014 0.000 0.776 439 P CB 0.495 32.188 31.700 -0.011 0.000 0.876 440 K N 0.389 120.786 120.400 -0.004 0.000 2.519 440 K HA -0.053 4.266 4.320 -0.002 0.000 0.196 440 K C 0.990 177.595 176.600 0.008 0.000 1.041 440 K CA 1.390 57.678 56.287 0.002 0.000 0.954 440 K CB -0.946 31.556 32.500 0.003 0.000 0.774 440 K HN 0.477 nan 8.250 nan 0.000 0.480 441 T N -1.309 113.248 114.554 0.006 0.000 3.054 441 T HA 0.159 4.509 4.350 -0.002 0.000 0.255 441 T C 0.427 175.137 174.700 0.016 0.000 1.035 441 T CA -0.659 61.449 62.100 0.013 0.000 0.941 441 T CB -0.031 68.844 68.868 0.012 0.000 1.026 441 T HN 0.045 nan 8.240 nan 0.000 0.533 442 L N 3.258 124.481 121.223 0.001 0.000 2.578 442 L HA 0.474 4.813 4.340 -0.002 0.000 0.279 442 L C 0.582 177.483 176.870 0.051 0.000 1.227 442 L CA -0.369 54.465 54.840 -0.011 0.000 0.900 442 L CB -0.423 41.575 42.059 -0.102 0.000 1.144 442 L HN 0.387 nan 8.230 nan 0.000 0.496 443 A N 6.681 129.571 122.820 0.116 0.000 2.386 443 A HA 0.534 4.854 4.320 -0.002 0.000 0.248 443 A C -2.263 175.456 177.584 0.225 0.000 1.082 443 A CA -1.142 50.985 52.037 0.150 0.000 0.789 443 A CB -0.667 18.411 19.000 0.131 0.000 1.025 443 A HN 0.720 nan 8.150 nan 0.000 0.490 444 P HA 0.442 nan 4.420 nan 0.000 0.268 444 P C 0.530 177.875 177.300 0.074 0.000 1.205 444 P CA 1.107 64.282 63.100 0.125 0.000 0.771 444 P CB 0.840 32.576 31.700 0.060 0.000 0.858 445 G N 1.297 110.116 108.800 0.032 0.000 2.352 445 G HA2 0.228 4.187 3.960 -0.002 0.000 0.283 445 G HA3 0.228 4.187 3.960 -0.002 0.000 0.283 445 G C -1.824 172.890 174.900 -0.310 0.000 1.308 445 G CA -0.752 44.222 45.100 -0.211 0.000 0.892 445 G HN 0.412 nan 8.290 nan 0.000 0.504 446 I N 0.803 121.066 120.570 -0.512 0.000 2.404 446 I HA 0.596 4.765 4.170 -0.002 0.000 0.293 446 I C -0.640 175.049 176.117 -0.712 0.000 0.992 446 I CA -0.664 60.361 61.300 -0.458 0.000 1.149 446 I CB 1.550 39.373 38.000 -0.295 0.000 1.315 446 I HN 0.497 nan 8.210 nan 0.000 0.446 453 V N 2.931 123.131 119.914 0.477 0.000 2.808 453 V HA 0.863 4.982 4.120 -0.002 0.000 0.308 453 V C -2.078 174.252 176.094 0.393 0.000 1.099 453 V CA -0.958 61.587 62.300 0.408 0.000 0.920 453 V CB 2.049 34.058 31.823 0.310 0.000 1.014 453 V HN 1.228 nan 8.190 nan 0.000 0.425 454 Y N 7.226 127.607 120.300 0.134 0.000 2.354 454 Y HA 0.794 5.343 4.550 -0.002 0.000 0.330 454 Y C -0.601 175.336 175.900 0.062 0.000 1.011 454 Y CA -0.979 57.124 58.100 0.006 0.000 1.099 454 Y CB 1.443 39.836 38.460 -0.111 0.000 1.179 454 Y HN 0.869 nan 8.280 nan 0.000 0.442 455 K N 2.738 123.051 120.400 -0.145 0.000 2.614 455 K HA 0.588 4.907 4.320 -0.002 0.000 0.293 455 K C -1.752 174.685 176.600 -0.273 0.000 1.045 455 K CA -1.007 54.994 56.287 -0.476 0.000 0.880 455 K CB 1.778 33.890 32.500 -0.648 0.000 1.552 455 K HN 0.331 nan 8.250 nan 0.000 0.404 456 Y N -1.550 118.595 120.300 -0.258 0.000 2.516 456 Y HA -0.246 4.303 4.550 -0.002 0.000 0.022 456 Y C 1.720 177.620 175.900 0.000 0.000 1.711 456 Y CA 0.386 58.416 58.100 -0.116 0.000 1.412 456 Y CB -1.746 36.691 38.460 -0.038 0.000 2.058 456 Y HN 1.057 nan 8.280 nan 0.000 0.255 457 S N 0.942 116.736 115.700 0.157 0.000 2.359 457 S HA -0.101 4.368 4.470 -0.002 0.000 0.223 457 S C 1.306 175.948 174.600 0.071 0.000 1.039 457 S CA 1.706 59.960 58.200 0.090 0.000 1.042 457 S CB -0.950 62.270 63.200 0.033 0.000 0.915 457 S HN 1.377 nan 8.310 nan 0.000 0.439 458 N N 1.169 119.914 118.700 0.076 0.000 2.406 458 N HA 0.550 5.289 4.740 -0.002 0.000 0.269 458 N C 0.089 175.691 175.510 0.153 0.000 1.210 458 N CA 0.427 53.520 53.050 0.072 0.000 0.966 458 N CB -0.826 37.678 38.487 0.029 0.000 1.293 458 N HN 0.926 nan 8.380 nan 0.000 0.491 459 S N 1.300 117.073 115.700 0.120 0.000 2.506 459 S HA 0.437 4.906 4.470 -0.002 0.000 0.291 459 S C 0.315 175.029 174.600 0.189 0.000 1.230 459 S CA -0.005 58.306 58.200 0.184 0.000 1.107 459 S CB -0.149 63.152 63.200 0.168 0.000 0.942 459 S HN 0.914 nan 8.310 nan 0.000 0.502 460 L N 2.663 124.021 121.223 0.225 0.000 2.296 460 L HA 0.791 5.130 4.340 -0.002 0.000 0.286 460 L C -0.019 176.948 176.870 0.163 0.000 1.023 460 L CA -0.604 54.337 54.840 0.168 0.000 0.812 460 L CB 1.396 43.565 42.059 0.184 0.000 1.223 460 L HN 0.568 nan 8.230 nan 0.000 0.421 461 K N 2.957 123.393 120.400 0.060 0.000 2.413 461 K HA 0.679 4.998 4.320 -0.002 0.000 0.257 461 K C -1.605 175.071 176.600 0.126 0.000 0.946 461 K CA -0.609 55.660 56.287 -0.030 0.000 0.823 461 K CB 1.633 33.910 32.500 -0.371 0.000 1.109 461 K HN 0.721 nan 8.250 nan 0.000 0.427 462 D N 0.784 121.338 120.400 0.257 0.000 2.655 462 D HA 0.494 5.133 4.640 -0.002 0.000 0.229 462 D C -1.380 175.022 176.300 0.170 0.000 1.229 462 D CA -0.385 53.735 54.000 0.201 0.000 0.807 462 D CB 1.428 42.291 40.800 0.104 0.000 1.514 462 D HN 0.392 nan 8.370 nan 0.000 0.444 463 L N 2.143 123.392 121.223 0.044 0.000 2.280 463 L HA 0.582 4.922 4.340 -0.002 0.000 0.287 463 L C -0.665 176.155 176.870 -0.083 0.000 1.023 463 L CA -1.001 53.804 54.840 -0.057 0.000 0.819 463 L CB 1.620 43.599 42.059 -0.133 0.000 1.212 463 L HN 0.159 nan 8.230 nan 0.000 0.420 464 V N 1.845 121.679 119.914 -0.134 0.000 2.384 464 V HA 0.282 4.401 4.120 -0.002 0.000 0.287 464 V C 0.387 176.404 176.094 -0.129 0.000 1.020 464 V CA -0.538 61.639 62.300 -0.206 0.000 0.850 464 V CB 1.524 33.031 31.823 -0.527 0.000 0.987 464 V HN 0.733 nan 8.190 nan 0.000 0.436 465 S N 5.427 121.077 115.700 -0.083 0.000 2.531 465 S HA 0.455 4.924 4.470 -0.002 0.000 0.279 465 S C -0.052 174.543 174.600 -0.008 0.000 1.305 465 S CA -0.061 58.119 58.200 -0.034 0.000 1.058 465 S CB 0.146 63.325 63.200 -0.036 0.000 0.899 465 S HN 0.546 nan 8.310 nan 0.000 0.493 466 I N 6.245 126.844 120.570 0.048 0.000 2.388 466 I HA 0.240 4.409 4.170 -0.002 0.000 0.281 466 I C -1.553 174.621 176.117 0.094 0.000 1.046 466 I CA -2.125 59.223 61.300 0.081 0.000 1.187 466 I CB 1.718 39.788 38.000 0.117 0.000 1.351 466 I HN 0.442 nan 8.210 nan 0.000 0.472 467 P HA -0.149 nan 4.420 nan 0.000 0.221 467 P C 0.879 178.226 177.300 0.078 0.000 1.145 467 P CA 1.155 64.290 63.100 0.059 0.000 0.795 467 P CB 0.314 32.037 31.700 0.038 0.000 0.775 468 E N -0.598 119.654 120.200 0.086 0.000 2.472 468 E HA -0.079 4.270 4.350 -0.002 0.000 0.200 468 E C 1.623 178.286 176.600 0.104 0.000 1.046 468 E CA 1.326 57.777 56.400 0.085 0.000 0.871 468 E CB -1.000 28.747 29.700 0.078 0.000 0.806 468 E HN 0.408 nan 8.360 nan 0.000 0.533 469 T N -2.956 111.685 114.554 0.145 0.000 3.054 469 T HA 0.442 4.791 4.350 -0.002 0.000 0.255 469 T C 0.843 175.742 174.700 0.332 0.000 1.035 469 T CA -0.041 62.183 62.100 0.207 0.000 0.941 469 T CB 0.155 69.170 68.868 0.245 0.000 1.026 469 T HN 0.076 nan 8.240 nan 0.000 0.533 470 A N 1.973 124.925 122.820 0.220 0.000 2.567 470 A HA 0.508 4.827 4.320 -0.002 0.000 0.240 470 A C 0.003 177.750 177.584 0.271 0.000 1.053 470 A CA -0.331 51.807 52.037 0.169 0.000 0.755 470 A CB -0.704 18.331 19.000 0.059 0.000 0.978 470 A HN 0.761 nan 8.150 nan 0.000 0.507 471 F N -0.069 119.981 119.950 0.167 0.000 2.631 471 F HA 0.851 5.377 4.527 -0.002 0.000 0.328 471 F C -0.378 175.512 175.800 0.150 0.000 1.067 471 F CA -1.129 56.958 58.000 0.145 0.000 0.969 471 F CB 1.674 40.773 39.000 0.164 0.000 1.332 471 F HN 0.576 nan 8.300 nan 0.000 0.490 472 E N 1.464 121.825 120.200 0.268 0.000 2.263 472 E HA 0.490 4.839 4.350 -0.002 0.000 0.268 472 E C -1.859 174.889 176.600 0.247 0.000 0.884 472 E CA -0.664 55.822 56.400 0.144 0.000 0.766 472 E CB 1.822 31.555 29.700 0.055 0.000 1.196 472 E HN 0.760 nan 8.360 nan 0.000 0.416 473 I N 3.865 124.589 120.570 0.258 0.000 2.301 473 I HA 0.334 4.503 4.170 -0.002 0.000 0.292 473 I C 0.398 176.593 176.117 0.130 0.000 1.046 473 I CA -0.502 60.932 61.300 0.225 0.000 1.282 473 I CB 1.267 39.430 38.000 0.272 0.000 1.409 473 I HN 0.627 nan 8.210 nan 0.000 0.484 474 A N 5.440 128.317 122.820 0.096 0.000 2.511 474 A HA 0.516 4.835 4.320 -0.002 0.000 0.242 474 A C 0.731 178.344 177.584 0.048 0.000 1.069 474 A CA 0.198 52.269 52.037 0.057 0.000 0.763 474 A CB 0.130 19.159 19.000 0.048 0.000 1.001 474 A HN 0.836 nan 8.150 nan 0.000 0.498 475 G N 1.450 110.267 108.800 0.028 0.000 2.574 475 G HA2 0.600 4.559 3.960 -0.002 0.000 0.248 475 G HA3 0.600 4.559 3.960 -0.002 0.000 0.248 475 G C -2.417 172.495 174.900 0.021 0.000 1.422 475 G CA -0.876 44.237 45.100 0.023 0.000 1.051 475 G HN 0.658 nan 8.290 nan 0.000 0.560 476 P HA 0.298 nan 4.420 nan 0.000 0.281 476 P C -1.019 176.290 177.300 0.016 0.000 1.249 476 P CA -0.726 62.386 63.100 0.020 0.000 0.810 476 P CB 0.702 32.415 31.700 0.023 0.000 1.008 477 D N 1.231 121.643 120.400 0.020 0.000 2.533 477 D HA -0.009 4.630 4.640 -0.002 0.000 0.236 477 D C 0.638 176.954 176.300 0.027 0.000 1.137 477 D CA 0.395 54.407 54.000 0.022 0.000 0.867 477 D CB 0.316 41.134 40.800 0.029 0.000 1.170 477 D HN 0.250 nan 8.370 nan 0.000 0.474 478 L N 3.417 124.648 121.223 0.013 0.000 2.516 478 L HA 0.016 4.355 4.340 -0.002 0.000 0.288 478 L C -1.666 175.273 176.870 0.115 0.000 1.246 478 L CA -1.130 53.725 54.840 0.025 0.000 0.844 478 L CB -0.520 41.474 42.059 -0.108 0.000 1.106 478 L HN 0.191 nan 8.230 nan 0.000 0.509 479 P HA 0.170 nan 4.420 nan 0.000 0.274 479 P C -0.627 176.770 177.300 0.162 0.000 1.231 479 P CA -0.497 62.681 63.100 0.130 0.000 0.790 479 P CB 0.638 32.404 31.700 0.111 0.000 0.951 480 A N 2.774 125.628 122.820 0.057 0.000 2.507 480 A HA 0.134 4.453 4.320 -0.002 0.000 0.235 480 A C 0.222 177.716 177.584 -0.151 0.000 1.070 480 A CA -0.074 51.939 52.037 -0.040 0.000 0.768 480 A CB -0.615 18.364 19.000 -0.035 0.000 1.011 480 A HN 0.566 nan 8.150 nan 0.000 0.502 481 L N 3.084 124.095 121.223 -0.353 0.000 2.371 481 L HA 0.285 4.624 4.340 -0.002 0.000 0.272 481 L C -1.531 175.204 176.870 -0.225 0.000 1.124 481 L CA -1.695 52.895 54.840 -0.416 0.000 0.816 481 L CB 0.668 42.347 42.059 -0.632 0.000 1.129 481 L HN 0.560 nan 8.230 nan 0.000 0.448 482 P HA -0.041 nan 4.420 nan 0.000 0.264 482 P C -0.755 176.492 177.300 -0.088 0.000 1.179 482 P CA -0.131 62.928 63.100 -0.070 0.000 0.763 482 P CB 0.319 32.023 31.700 0.007 0.000 0.806 483 E N 2.447 122.617 120.200 -0.049 0.000 2.392 483 E HA 0.083 4.433 4.350 -0.002 0.000 0.264 483 E C 0.598 177.185 176.600 -0.023 0.000 1.024 483 E CA 0.041 56.417 56.400 -0.041 0.000 0.903 483 E CB 0.398 30.086 29.700 -0.020 0.000 0.963 483 E HN 0.306 nan 8.360 nan 0.000 0.432 484 R N 1.591 122.079 120.500 -0.020 0.000 2.623 484 R HA 0.024 4.363 4.340 -0.002 0.000 0.271 484 R C 0.590 176.915 176.300 0.043 0.000 1.043 484 R CA 0.267 56.373 56.100 0.011 0.000 1.083 484 R CB 0.543 30.851 30.300 0.013 0.000 0.974 484 R HN 0.211 nan 8.270 nan 0.000 0.436 485 K N 3.810 124.255 120.400 0.075 0.000 2.244 485 K HA 0.202 4.521 4.320 -0.002 0.000 0.263 485 K C -0.133 176.607 176.600 0.233 0.000 1.103 485 K CA -0.157 56.213 56.287 0.138 0.000 0.966 485 K CB 0.152 32.714 32.500 0.103 0.000 1.429 485 K HN 0.482 nan 8.250 nan 0.000 0.434 486 I N 2.039 122.691 120.570 0.137 0.000 2.638 486 I HA 0.226 4.395 4.170 -0.002 0.000 0.286 486 I C 0.346 176.431 176.117 -0.054 0.000 1.088 486 I CA -0.434 60.900 61.300 0.057 0.000 1.397 486 I CB 0.481 38.490 38.000 0.015 0.000 1.414 486 I HN 0.592 nan 8.210 nan 0.000 0.566 487 K N 5.448 125.663 120.400 -0.309 0.000 2.270 487 K HA 0.541 4.860 4.320 -0.002 0.000 0.276 487 K C -1.990 174.428 176.600 -0.304 0.000 1.023 487 K CA -0.903 54.973 56.287 -0.686 0.000 0.955 487 K CB 0.600 32.637 32.500 -0.771 0.000 0.975 487 K HN 0.885 nan 8.250 nan 0.000 0.471 488 P HA 0.000 nan 4.420 nan 0.000 0.216 488 P CA 0.000 63.034 63.100 -0.110 0.000 0.800 488 P CB 0.000 31.670 31.700 -0.050 0.000 0.726