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 2wek_1_A DATA FIRST_RESID 31 DATA SEQUENCE SMMQKLVVTR LSPNFREAVT LSRDCPVPLP GDGDLLVRNR FVGVNASDIN DATA SEQUENCE YSAGRYDPSV KPPFDIGFEG IGEVVALGLS ASARYTVGQA VAYMAPGSFA DATA SEQUENCE EYTVVPASIA TPVPSVKPEY LTLLVSGTTA YISLKELGGL SEGKKVLVTA DATA SEQUENCE AAGGTGQFAM QLSKKAKCHV IGTCSSDEKS AFLKSLGCDR PINYKTEPVG DATA SEQUENCE TVLKQEYPEG VDVVYESVGG AMFDLAVDAL ATKGRLIVIG FISGYQTPTG DATA SEQUENCE LSPVKAGTLP AKLLKKSASV QGFFLNHYLS KYQAAMSHLL EMCVSGDLVC DATA SEQUENCE EVDLGDLSPE GRFTGLESIF RAVNYMYMGK NTGKIVVELP H 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 31 S HA 0.000 nan 4.470 nan 0.000 0.327 31 S C 0.000 174.557 174.600 -0.071 0.000 1.055 31 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 31 S CB 0.000 63.168 63.200 -0.053 0.000 0.593 32 M N 2.417 121.992 119.600 -0.042 0.000 2.662 32 M HA 0.969 5.590 4.480 0.234 0.000 0.310 32 M C -0.488 175.825 176.300 0.021 0.000 1.204 32 M CA -0.673 54.619 55.300 -0.013 0.000 0.891 32 M CB 1.186 33.786 32.600 -0.000 0.000 1.732 32 M HN 1.074 nan 8.290 nan 0.000 0.467 33 M N -0.288 119.341 119.600 0.047 0.000 2.813 33 M HA 0.720 5.341 4.480 0.234 0.000 0.270 33 M C -1.523 174.824 176.300 0.078 0.000 1.267 33 M CA -0.785 54.575 55.300 0.100 0.000 0.822 33 M CB 1.901 34.616 32.600 0.192 0.000 1.671 33 M HN 0.764 nan 8.290 nan 0.000 0.468 34 Q N 1.534 121.382 119.800 0.081 0.000 2.230 34 Q HA 0.646 5.127 4.340 0.234 0.000 0.253 34 Q C -1.327 174.717 176.000 0.073 0.000 0.919 34 Q CA -0.712 55.130 55.803 0.065 0.000 0.908 34 Q CB 2.204 30.974 28.738 0.053 0.000 1.245 34 Q HN 0.685 nan 8.270 nan 0.000 0.437 35 K N 0.437 120.878 120.400 0.070 0.000 2.555 35 K HA 0.521 4.982 4.320 0.234 0.000 0.279 35 K C -1.412 175.234 176.600 0.077 0.000 0.986 35 K CA -0.883 55.453 56.287 0.082 0.000 0.880 35 K CB 1.051 33.605 32.500 0.090 0.000 1.474 35 K HN 0.382 nan 8.250 nan 0.000 0.433 36 L N 1.723 123.003 121.223 0.096 0.000 2.312 36 L HA 0.569 5.049 4.340 0.234 0.000 0.281 36 L C -0.743 176.158 176.870 0.051 0.000 1.070 36 L CA -1.249 53.634 54.840 0.072 0.000 0.805 36 L CB 1.607 43.709 42.059 0.072 0.000 1.174 36 L HN 0.386 nan 8.230 nan 0.000 0.434 37 V N 3.292 123.199 119.914 -0.012 0.000 2.638 37 V HA 0.253 4.513 4.120 0.234 0.000 0.306 37 V C -0.057 175.924 176.094 -0.188 0.000 1.052 37 V CA -0.718 61.539 62.300 -0.072 0.000 0.885 37 V CB 2.436 34.227 31.823 -0.053 0.000 0.999 37 V HN 0.398 nan 8.190 nan 0.000 0.424 38 V N 4.606 124.312 119.914 -0.346 0.000 2.415 38 V HA 0.156 4.417 4.120 0.234 0.000 0.267 38 V C 1.386 177.193 176.094 -0.478 0.000 1.042 38 V CA 0.866 62.852 62.300 -0.524 0.000 1.000 38 V CB 0.857 32.097 31.823 -0.971 0.000 1.015 38 V HN 1.131 nan 8.190 nan 0.000 0.478 39 T N 1.291 115.670 114.554 -0.292 0.000 2.990 39 T HA 0.186 4.677 4.350 0.234 0.000 0.250 39 T C 0.612 175.214 174.700 -0.163 0.000 1.041 39 T CA -0.060 61.922 62.100 -0.197 0.000 1.010 39 T CB 0.316 69.109 68.868 -0.125 0.000 1.003 39 T HN 0.439 nan 8.240 nan 0.000 0.499 40 R N 0.244 120.640 120.500 -0.173 0.000 2.604 40 R HA 0.634 5.115 4.340 0.234 0.000 0.270 40 R C -1.868 174.368 176.300 -0.106 0.000 1.052 40 R CA -0.885 55.148 56.100 -0.111 0.000 0.902 40 R CB 0.832 31.087 30.300 -0.074 0.000 1.233 40 R HN 0.421 nan 8.270 nan 0.000 0.455 41 L N 2.914 124.105 121.223 -0.054 0.000 2.361 41 L HA 0.620 5.100 4.340 0.234 0.000 0.278 41 L C 0.443 177.314 176.870 0.000 0.000 1.113 41 L CA 0.195 55.030 54.840 -0.010 0.000 0.849 41 L CB 1.432 43.513 42.059 0.037 0.000 1.155 41 L HN 0.753 nan 8.230 nan 0.000 0.452 42 S N 3.742 119.449 115.700 0.012 0.000 2.580 42 S HA 0.384 4.995 4.470 0.234 0.000 0.281 42 S C -2.381 172.250 174.600 0.052 0.000 1.129 42 S CA -0.809 57.406 58.200 0.025 0.000 0.862 42 S CB 1.920 65.125 63.200 0.008 0.000 1.090 42 S HN 0.376 nan 8.310 nan 0.000 0.451 43 P HA 0.023 nan 4.420 nan 0.000 0.237 43 P C -0.061 177.280 177.300 0.067 0.000 1.178 43 P CA 0.288 63.432 63.100 0.073 0.000 0.766 43 P CB -0.265 31.474 31.700 0.065 0.000 0.876 44 N N 0.255 118.994 118.700 0.064 0.000 2.439 44 N HA 0.019 4.899 4.740 0.234 0.000 0.243 44 N C 0.545 176.139 175.510 0.140 0.000 1.088 44 N CA -0.438 52.661 53.050 0.082 0.000 0.940 44 N CB -0.013 38.505 38.487 0.052 0.000 1.180 44 N HN -0.146 nan 8.380 nan 0.000 0.505 45 F N 4.309 124.288 119.950 0.049 0.000 2.095 45 F HA -0.135 4.532 4.527 0.234 0.000 0.298 45 F C 2.276 178.197 175.800 0.201 0.000 1.104 45 F CA 1.322 59.385 58.000 0.106 0.000 1.232 45 F CB 0.169 39.230 39.000 0.101 0.000 0.987 45 F HN 0.428 nan 8.300 nan 0.000 0.475 46 R N 1.132 121.867 120.500 0.391 0.000 2.105 46 R HA -0.160 4.320 4.340 0.234 0.000 0.239 46 R C 2.000 178.315 176.300 0.025 0.000 1.135 46 R CA 2.021 58.257 56.100 0.227 0.000 0.967 46 R CB -0.802 29.568 30.300 0.116 0.000 0.861 46 R HN 0.478 nan 8.270 nan 0.000 0.442 47 E N -1.068 119.144 120.200 0.020 0.000 2.371 47 E HA 0.016 4.507 4.350 0.234 0.000 0.194 47 E C 1.556 178.124 176.600 -0.053 0.000 1.012 47 E CA 0.670 57.056 56.400 -0.023 0.000 0.860 47 E CB 0.176 29.871 29.700 -0.008 0.000 0.811 47 E HN 0.328 nan 8.360 nan 0.000 0.502 48 A N 0.818 123.592 122.820 -0.076 0.000 1.956 48 A HA 0.088 4.549 4.320 0.234 0.000 0.212 48 A C 1.110 178.571 177.584 -0.205 0.000 1.188 48 A CA 0.245 52.199 52.037 -0.137 0.000 0.675 48 A CB 0.491 19.408 19.000 -0.138 0.000 0.845 48 A HN 0.025 nan 8.150 nan 0.000 0.455 49 V N 1.164 120.932 119.914 -0.242 0.000 2.435 49 V HA 0.453 4.714 4.120 0.234 0.000 0.290 49 V C -0.293 175.800 176.094 -0.002 0.000 1.030 49 V CA -0.386 61.761 62.300 -0.255 0.000 0.881 49 V CB 1.457 32.859 31.823 -0.702 0.000 0.983 49 V HN 0.295 nan 8.190 nan 0.000 0.445 50 T N 5.384 119.933 114.554 -0.009 0.000 2.855 50 T HA 0.505 4.995 4.350 0.234 0.000 0.281 50 T C -0.577 174.186 174.700 0.105 0.000 1.007 50 T CA -0.383 61.744 62.100 0.045 0.000 1.009 50 T CB 1.545 70.401 68.868 -0.020 0.000 0.983 50 T HN 0.418 nan 8.240 nan 0.000 0.455 51 L N 3.786 125.100 121.223 0.151 0.000 2.283 51 L HA 0.429 4.910 4.340 0.234 0.000 0.287 51 L C -0.065 176.844 176.870 0.065 0.000 1.073 51 L CA 0.069 54.990 54.840 0.135 0.000 0.822 51 L CB -0.038 42.133 42.059 0.186 0.000 1.186 51 L HN 0.575 nan 8.230 nan 0.000 0.436 52 S N 5.424 121.153 115.700 0.049 0.000 2.537 52 S HA 0.424 5.035 4.470 0.234 0.000 0.275 52 S C 1.008 175.630 174.600 0.037 0.000 1.272 52 S CA -0.660 57.559 58.200 0.031 0.000 1.050 52 S CB 1.401 64.616 63.200 0.024 0.000 0.961 52 S HN 0.644 nan 8.310 nan 0.000 0.496 53 R N 0.831 121.348 120.500 0.029 0.000 2.237 53 R HA 0.143 4.623 4.340 0.234 0.000 0.195 53 R C -0.293 176.024 176.300 0.027 0.000 0.956 53 R CA 0.360 56.478 56.100 0.030 0.000 1.029 53 R CB 0.247 30.561 30.300 0.024 0.000 0.972 53 R HN 0.465 nan 8.270 nan 0.000 0.493 54 D N 0.143 120.555 120.400 0.021 0.000 2.891 54 D HA 0.137 4.918 4.640 0.234 0.000 0.312 54 D C -0.772 175.536 176.300 0.015 0.000 1.354 54 D CA -0.129 53.881 54.000 0.016 0.000 0.838 54 D CB 0.323 41.129 40.800 0.009 0.000 1.117 54 D HN 0.094 nan 8.370 nan 0.000 0.473 55 C N 2.624 121.938 119.300 0.023 0.000 2.593 55 C HA 0.276 4.877 4.460 0.234 0.000 0.409 55 C C -1.709 173.288 174.990 0.012 0.000 1.304 55 C CA -1.249 57.781 59.018 0.021 0.000 2.007 55 C CB 0.417 28.178 27.740 0.035 0.000 2.614 55 C HN 0.290 nan 8.230 nan 0.000 0.585 56 P HA 0.101 nan 4.420 nan 0.000 0.268 56 P C -0.556 176.730 177.300 -0.023 0.000 1.205 56 P CA 0.145 63.235 63.100 -0.017 0.000 0.771 56 P CB 0.302 31.992 31.700 -0.018 0.000 0.858 57 V N 5.606 125.480 119.914 -0.066 0.000 2.479 57 V HA 0.104 4.365 4.120 0.234 0.000 0.281 57 V C -1.316 174.728 176.094 -0.083 0.000 1.031 57 V CA -0.968 61.266 62.300 -0.110 0.000 1.038 57 V CB -0.126 31.521 31.823 -0.294 0.000 0.981 57 V HN 0.633 nan 8.190 nan 0.000 0.478 58 P HA 0.297 nan 4.420 nan 0.000 0.274 58 P C -0.903 176.363 177.300 -0.056 0.000 1.231 58 P CA -0.325 62.753 63.100 -0.037 0.000 0.790 58 P CB 0.907 32.599 31.700 -0.013 0.000 0.951 59 L N 3.598 124.792 121.223 -0.049 0.000 2.309 59 L HA 0.442 4.923 4.340 0.234 0.000 0.282 59 L C -1.812 175.033 176.870 -0.042 0.000 1.036 59 L CA -2.273 52.536 54.840 -0.051 0.000 0.806 59 L CB 1.051 43.083 42.059 -0.045 0.000 1.220 59 L HN 0.284 nan 8.230 nan 0.000 0.429 60 P HA 0.140 nan 4.420 nan 0.000 0.276 60 P C 0.004 177.284 177.300 -0.033 0.000 1.230 60 P CA -0.143 62.932 63.100 -0.043 0.000 0.776 60 P CB 1.082 32.755 31.700 -0.045 0.000 0.888 61 G N 1.537 110.318 108.800 -0.032 0.000 2.588 61 G HA2 -0.011 4.090 3.960 0.234 0.000 0.278 61 G HA3 -0.011 4.090 3.960 0.234 0.000 0.278 61 G C 0.734 175.622 174.900 -0.020 0.000 1.307 61 G CA -0.183 44.903 45.100 -0.023 0.000 1.016 61 G HN 0.478 nan 8.290 nan 0.000 0.503 62 D N -0.917 119.475 120.400 -0.013 0.000 2.172 62 D HA -0.081 4.700 4.640 0.234 0.000 0.196 62 D C 2.225 178.522 176.300 -0.004 0.000 0.999 62 D CA 1.949 55.945 54.000 -0.006 0.000 0.856 62 D CB -0.340 40.458 40.800 -0.003 0.000 0.934 62 D HN 0.395 nan 8.370 nan 0.000 0.453 63 G N -1.049 107.745 108.800 -0.010 0.000 3.434 63 G HA2 0.122 4.222 3.960 0.234 0.000 0.258 63 G HA3 0.122 4.222 3.960 0.234 0.000 0.258 63 G C -0.301 174.582 174.900 -0.028 0.000 1.128 63 G CA -0.338 44.757 45.100 -0.008 0.000 0.792 63 G HN 0.098 nan 8.290 nan 0.000 0.539 64 D N 0.189 120.564 120.400 -0.042 0.000 2.269 64 D HA 0.482 5.263 4.640 0.234 0.000 0.244 64 D C -0.139 176.107 176.300 -0.091 0.000 0.992 64 D CA -0.271 53.684 54.000 -0.076 0.000 0.894 64 D CB 2.392 43.151 40.800 -0.069 0.000 1.248 64 D HN -0.062 nan 8.370 nan 0.000 0.468 65 L N 1.174 122.310 121.223 -0.146 0.000 2.322 65 L HA 0.404 4.885 4.340 0.234 0.000 0.279 65 L C -0.359 176.437 176.870 -0.124 0.000 1.036 65 L CA -1.068 53.681 54.840 -0.152 0.000 0.807 65 L CB 1.295 43.202 42.059 -0.253 0.000 1.226 65 L HN 0.082 nan 8.230 nan 0.000 0.433 66 L N 3.954 125.134 121.223 -0.071 0.000 2.262 66 L HA 0.451 4.932 4.340 0.234 0.000 0.288 66 L C -0.531 176.343 176.870 0.007 0.000 1.035 66 L CA -0.116 54.704 54.840 -0.033 0.000 0.820 66 L CB 1.396 43.449 42.059 -0.010 0.000 1.204 66 L HN 0.245 nan 8.230 nan 0.000 0.424 67 V N 5.709 125.617 119.914 -0.010 0.000 2.398 67 V HA 0.467 4.728 4.120 0.234 0.000 0.286 67 V C 0.248 176.374 176.094 0.054 0.000 1.026 67 V CA -0.743 61.570 62.300 0.022 0.000 0.868 67 V CB 1.396 33.203 31.823 -0.026 0.000 0.982 67 V HN 0.724 nan 8.190 nan 0.000 0.443 68 R N 4.484 124.991 120.500 0.011 0.000 2.210 68 R HA 0.236 4.716 4.340 0.234 0.000 0.338 68 R C -0.094 176.120 176.300 -0.144 0.000 1.062 68 R CA -0.410 55.525 56.100 -0.275 0.000 0.902 68 R CB 0.199 30.255 30.300 -0.407 0.000 1.050 68 R HN 0.731 nan 8.270 nan 0.000 0.461 69 N N 3.600 122.219 118.700 -0.135 0.000 2.497 69 N HA -0.019 4.862 4.740 0.234 0.000 0.268 69 N C 0.425 175.959 175.510 0.040 0.000 1.171 69 N CA 0.195 53.263 53.050 0.029 0.000 0.948 69 N CB 1.455 39.983 38.487 0.068 0.000 1.069 69 N HN 0.618 nan 8.380 nan 0.000 0.460 70 R N 1.630 122.162 120.500 0.052 0.000 2.191 70 R HA 0.206 4.687 4.340 0.234 0.000 0.196 70 R C -0.402 175.548 176.300 -0.582 0.000 0.991 70 R CA 0.604 56.585 56.100 -0.199 0.000 1.075 70 R CB 0.454 30.559 30.300 -0.326 0.000 1.040 70 R HN 0.386 nan 8.270 nan 0.000 0.526 71 F N 0.566 120.553 119.950 0.063 0.000 2.565 71 F HA 0.404 5.053 4.527 0.204 0.000 0.313 71 F C -0.464 175.363 175.800 0.045 0.000 1.091 71 F CA -1.184 56.842 58.000 0.043 0.000 0.915 71 F CB 2.132 41.149 39.000 0.028 0.000 1.208 71 F HN -0.257 nan 8.300 nan 0.000 0.453 72 V N -0.496 119.561 119.914 0.239 0.000 2.876 72 V HA 1.006 5.267 4.120 0.234 0.000 0.312 72 V C -0.263 175.952 176.094 0.202 0.000 1.085 72 V CA -0.917 61.504 62.300 0.203 0.000 0.945 72 V CB 1.364 33.354 31.823 0.278 0.000 1.017 72 V HN 0.961 nan 8.190 nan 0.000 0.428 73 G N 1.684 110.595 108.800 0.185 0.000 2.377 73 G HA2 0.577 4.677 3.960 0.234 0.000 0.299 73 G HA3 0.577 4.677 3.960 0.234 0.000 0.299 73 G C -0.798 174.235 174.900 0.222 0.000 1.150 73 G CA -0.638 44.555 45.100 0.155 0.000 0.847 73 G HN 0.988 nan 8.290 nan 0.000 0.501 74 V N 3.369 123.365 119.914 0.138 0.000 2.394 74 V HA 0.358 4.619 4.120 0.234 0.000 0.282 74 V C -0.324 175.832 176.094 0.103 0.000 1.031 74 V CA -0.964 61.403 62.300 0.112 0.000 0.881 74 V CB 1.290 33.076 31.823 -0.062 0.000 0.982 74 V HN 0.688 nan 8.190 nan 0.000 0.451 75 N N 2.649 121.425 118.700 0.127 0.000 2.269 75 N HA 0.451 5.332 4.740 0.234 0.000 0.304 75 N C 0.920 176.543 175.510 0.188 0.000 1.072 75 N CA -0.079 53.070 53.050 0.165 0.000 0.802 75 N CB 2.382 41.024 38.487 0.258 0.000 1.348 75 N HN 0.641 nan 8.380 nan 0.000 0.484 76 A N 1.639 124.577 122.820 0.197 0.000 1.927 76 A HA -0.170 4.290 4.320 0.234 0.000 0.220 76 A C 1.838 179.659 177.584 0.396 0.000 1.185 76 A CA 1.855 54.073 52.037 0.302 0.000 0.639 76 A CB -0.394 18.786 19.000 0.300 0.000 0.820 76 A HN 0.600 nan 8.150 nan 0.000 0.451 77 S N -0.007 115.857 115.700 0.273 0.000 2.607 77 S HA -0.038 4.573 4.470 0.234 0.000 0.224 77 S C 1.051 175.832 174.600 0.301 0.000 0.969 77 S CA 0.541 58.851 58.200 0.183 0.000 0.927 77 S CB -0.411 62.870 63.200 0.135 0.000 0.772 77 S HN 0.545 nan 8.310 nan 0.000 0.533 78 D N 2.297 122.839 120.400 0.236 0.000 2.158 78 D HA -0.146 4.635 4.640 0.234 0.000 0.197 78 D C 1.820 178.318 176.300 0.329 0.000 0.995 78 D CA 1.124 55.214 54.000 0.151 0.000 0.846 78 D CB -0.283 40.576 40.800 0.097 0.000 0.941 78 D HN 0.624 nan 8.370 nan 0.000 0.456 79 I N -1.609 119.134 120.570 0.289 0.000 2.617 79 I HA -0.078 4.233 4.170 0.234 0.000 0.256 79 I C 1.540 177.767 176.117 0.184 0.000 1.167 79 I CA 0.783 62.239 61.300 0.260 0.000 1.469 79 I CB -0.140 37.937 38.000 0.129 0.000 1.098 79 I HN -0.244 nan 8.210 nan 0.000 0.436 80 N N 1.016 119.789 118.700 0.121 0.000 2.188 80 N HA -0.202 4.679 4.740 0.234 0.000 0.184 80 N C 1.765 177.414 175.510 0.232 0.000 1.018 80 N CA 1.478 54.574 53.050 0.077 0.000 0.858 80 N CB -0.555 37.869 38.487 -0.105 0.000 0.989 80 N HN 0.485 nan 8.380 nan 0.000 0.426 81 Y N 2.107 122.516 120.300 0.182 0.000 2.163 81 Y HA -0.186 4.508 4.550 0.240 0.000 0.288 81 Y C 2.739 178.814 175.900 0.291 0.000 1.136 81 Y CA 1.705 59.947 58.100 0.237 0.000 1.147 81 Y CB -0.522 38.056 38.460 0.197 0.000 0.987 81 Y HN 0.127 nan 8.280 nan 0.000 0.509 82 S N -0.227 115.676 115.700 0.338 0.000 2.419 82 S HA -0.155 4.456 4.470 0.234 0.000 0.233 82 S C 2.113 176.791 174.600 0.130 0.000 1.016 82 S CA 0.817 59.128 58.200 0.186 0.000 0.974 82 S CB -0.871 62.395 63.200 0.109 0.000 0.786 82 S HN 0.415 nan 8.310 nan 0.000 0.492 83 A N 1.079 123.981 122.820 0.138 0.000 2.119 83 A HA 0.464 4.925 4.320 0.234 0.000 0.217 83 A C 1.871 179.512 177.584 0.095 0.000 1.153 83 A CA 0.891 52.986 52.037 0.097 0.000 0.692 83 A CB -1.245 17.807 19.000 0.088 0.000 0.799 83 A HN 1.644 nan 8.150 nan 0.000 0.458 84 G N -1.309 107.560 108.800 0.115 0.000 2.131 84 G HA2 -0.246 3.855 3.960 0.234 0.000 0.223 84 G HA3 -0.246 3.855 3.960 0.234 0.000 0.223 84 G C 0.801 175.713 174.900 0.021 0.000 0.990 84 G CA 0.476 45.618 45.100 0.071 0.000 0.671 84 G HN 0.524 nan 8.290 nan 0.000 0.521 85 R N -1.367 119.166 120.500 0.056 0.000 2.240 85 R HA 0.169 4.650 4.340 0.234 0.000 0.203 85 R C 2.033 178.360 176.300 0.044 0.000 1.011 85 R CA 1.008 57.134 56.100 0.044 0.000 1.007 85 R CB -0.170 30.162 30.300 0.054 0.000 0.911 85 R HN 0.542 nan 8.270 nan 0.000 0.468 86 Y N 1.032 121.325 120.300 -0.012 0.000 2.133 86 Y HA -0.110 4.582 4.550 0.238 0.000 0.287 86 Y C 0.316 176.189 175.900 -0.045 0.000 1.134 86 Y CA 1.278 59.388 58.100 0.018 0.000 1.133 86 Y CB 0.368 38.927 38.460 0.165 0.000 0.987 86 Y HN -0.166 nan 8.280 nan 0.000 0.502 87 D N -0.673 119.652 120.400 -0.124 0.000 2.358 87 D HA 0.254 5.035 4.640 0.234 0.000 0.253 87 D C -2.411 173.816 176.300 -0.121 0.000 1.288 87 D CA -2.365 51.515 54.000 -0.200 0.000 0.950 87 D CB 1.507 42.226 40.800 -0.134 0.000 1.197 87 D HN -0.012 nan 8.370 nan 0.000 0.550 88 P HA -0.076 nan 4.420 nan 0.000 0.228 88 P C 1.244 178.519 177.300 -0.041 0.000 1.151 88 P CA 0.697 63.765 63.100 -0.054 0.000 0.770 88 P CB 0.259 31.931 31.700 -0.047 0.000 0.786 89 S N -1.938 113.730 115.700 -0.054 0.000 2.461 89 S HA 0.004 4.615 4.470 0.234 0.000 0.228 89 S C 0.838 175.423 174.600 -0.024 0.000 1.005 89 S CA 0.137 58.316 58.200 -0.035 0.000 0.942 89 S CB -0.919 62.258 63.200 -0.039 0.000 0.776 89 S HN -0.110 nan 8.310 nan 0.000 0.514 90 V N 2.803 122.690 119.914 -0.044 0.000 2.461 90 V HA 0.342 4.603 4.120 0.234 0.000 0.275 90 V C 0.079 176.205 176.094 0.054 0.000 1.047 90 V CA -0.504 61.776 62.300 -0.035 0.000 0.955 90 V CB 1.010 32.743 31.823 -0.149 0.000 0.988 90 V HN 0.342 nan 8.190 nan 0.000 0.471 91 K N 5.606 126.069 120.400 0.104 0.000 2.098 91 K HA 0.501 4.961 4.320 0.234 0.000 0.258 91 K C -2.498 174.243 176.600 0.235 0.000 0.973 91 K CA -1.648 54.723 56.287 0.141 0.000 0.898 91 K CB 1.130 33.671 32.500 0.069 0.000 1.057 91 K HN 0.394 nan 8.250 nan 0.000 0.447 92 P HA 0.074 nan 4.420 nan 0.000 0.270 92 P C -2.462 174.839 177.300 0.001 0.000 1.223 92 P CA -0.919 62.158 63.100 -0.038 0.000 0.785 92 P CB -0.229 31.349 31.700 -0.202 0.000 0.923 93 P HA 0.372 nan 4.420 nan 0.000 0.282 93 P C -1.157 176.143 177.300 0.000 0.000 1.249 93 P CA -0.093 62.940 63.100 -0.113 0.000 0.806 93 P CB 0.390 32.053 31.700 -0.062 0.000 0.984 94 F N -1.367 118.575 119.950 -0.014 0.000 2.686 94 F HA 0.546 5.213 4.527 0.232 0.000 0.311 94 F C -0.655 175.165 175.800 0.032 0.000 1.128 94 F CA -1.369 56.634 58.000 0.005 0.000 0.946 94 F CB 0.329 39.320 39.000 -0.014 0.000 1.336 94 F HN 0.016 nan 8.300 nan 0.000 0.457 95 D N 1.113 121.716 120.400 0.339 0.000 2.377 95 D HA 0.606 5.387 4.640 0.234 0.000 0.245 95 D C -0.687 175.808 176.300 0.326 0.000 1.196 95 D CA 0.203 54.340 54.000 0.227 0.000 0.962 95 D CB 1.866 42.764 40.800 0.162 0.000 1.127 95 D HN 0.781 nan 8.370 nan 0.000 0.471 96 I N -1.756 118.893 120.570 0.131 0.000 3.093 96 I HA 0.538 4.849 4.170 0.234 0.000 0.308 96 I C -1.126 174.665 176.117 -0.544 0.000 1.303 96 I CA -0.073 61.213 61.300 -0.023 0.000 0.975 96 I CB 2.023 40.113 38.000 0.150 0.000 1.286 96 I HN 0.531 nan 8.210 nan 0.000 0.459 97 G N 3.887 111.959 108.800 -1.213 0.000 3.209 97 G HA2 -0.144 3.957 3.960 0.234 0.000 0.686 97 G HA3 -0.144 3.957 3.960 0.234 0.000 0.686 97 G C -0.834 173.501 174.900 -0.942 0.000 1.065 97 G CA -0.298 43.644 45.100 -1.929 0.000 0.812 97 G HN 0.495 nan 8.290 nan 0.000 0.573 98 F N 0.865 120.474 119.950 -0.569 0.000 2.717 98 F HA 0.310 4.974 4.527 0.228 0.000 0.295 98 F C 1.485 177.120 175.800 -0.274 0.000 1.117 98 F CA 0.733 58.508 58.000 -0.375 0.000 1.361 98 F CB 0.521 39.322 39.000 -0.333 0.000 1.112 98 F HN 0.843 nan 8.300 nan 0.000 0.594 99 E N -0.958 119.164 120.200 -0.130 0.000 2.372 99 E HA 0.651 5.141 4.350 0.234 0.000 0.279 99 E C -0.797 175.579 176.600 -0.373 0.000 0.946 99 E CA -1.129 55.108 56.400 -0.272 0.000 0.769 99 E CB 2.151 31.780 29.700 -0.118 0.000 1.230 99 E HN -0.018 nan 8.360 nan 0.000 0.442 100 G N 1.284 109.625 108.800 -0.765 0.000 2.704 100 G HA2 0.617 4.717 3.960 0.234 0.000 0.293 100 G HA3 0.617 4.717 3.960 0.234 0.000 0.293 100 G C -1.784 172.918 174.900 -0.330 0.000 1.421 100 G CA -0.787 43.994 45.100 -0.533 0.000 0.870 100 G HN 0.578 nan 8.290 nan 0.000 0.492 101 I N 0.429 121.021 120.570 0.037 0.000 2.722 101 I HA 0.807 5.118 4.170 0.234 0.000 0.295 101 I C 0.180 176.431 176.117 0.224 0.000 1.161 101 I CA -0.183 61.217 61.300 0.167 0.000 1.032 101 I CB 2.158 40.284 38.000 0.210 0.000 1.244 101 I HN 1.123 nan 8.210 nan 0.000 0.421 102 G N 5.098 114.032 108.800 0.222 0.000 2.335 102 G HA2 0.319 4.420 3.960 0.234 0.000 0.291 102 G HA3 0.319 4.420 3.960 0.234 0.000 0.291 102 G C -2.042 172.959 174.900 0.169 0.000 1.261 102 G CA -0.663 44.550 45.100 0.189 0.000 0.871 102 G HN 0.488 nan 8.290 nan 0.000 0.491 103 E N -0.311 119.979 120.200 0.149 0.000 2.179 103 E HA 0.538 5.029 4.350 0.234 0.000 0.275 103 E C -0.111 176.549 176.600 0.100 0.000 0.945 103 E CA -0.694 55.784 56.400 0.129 0.000 0.792 103 E CB 2.384 32.166 29.700 0.138 0.000 1.125 103 E HN 0.370 nan 8.360 nan 0.000 0.397 104 V N 3.662 123.628 119.914 0.087 0.000 2.458 104 V HA -0.035 4.225 4.120 0.234 0.000 0.287 104 V C 1.133 177.270 176.094 0.072 0.000 1.009 104 V CA 0.339 62.675 62.300 0.059 0.000 1.091 104 V CB 0.182 32.038 31.823 0.056 0.000 0.960 104 V HN 0.738 nan 8.190 nan 0.000 0.476 105 V N 1.891 121.849 119.914 0.074 0.000 3.621 105 V HA 0.771 5.031 4.120 0.234 0.000 0.263 105 V C 0.617 176.736 176.094 0.041 0.000 1.272 105 V CA 0.710 63.056 62.300 0.077 0.000 1.080 105 V CB 0.033 31.934 31.823 0.129 0.000 0.816 105 V HN 0.952 nan 8.190 nan 0.000 0.451 106 A N 0.847 123.682 122.820 0.025 0.000 2.608 106 A HA 0.877 5.338 4.320 0.234 0.000 0.292 106 A C -1.251 176.331 177.584 -0.004 0.000 1.066 106 A CA -0.295 51.745 52.037 0.005 0.000 0.676 106 A CB 1.833 20.823 19.000 -0.017 0.000 1.277 106 A HN 1.253 nan 8.150 nan 0.000 0.413 107 L N -1.120 120.101 121.223 -0.003 0.000 2.653 107 L HA 0.914 5.395 4.340 0.234 0.000 0.257 107 L C 0.105 176.974 176.870 -0.001 0.000 0.969 107 L CA -0.648 54.187 54.840 -0.007 0.000 0.869 107 L CB 1.374 43.439 42.059 0.010 0.000 1.439 107 L HN 1.177 nan 8.230 nan 0.000 0.414 108 G N 0.512 109.308 108.800 -0.006 0.000 2.606 108 G HA2 0.329 4.429 3.960 0.234 0.000 0.252 108 G HA3 0.329 4.429 3.960 0.234 0.000 0.252 108 G C 0.408 175.316 174.900 0.013 0.000 1.206 108 G CA -0.300 44.799 45.100 -0.001 0.000 0.861 108 G HN 0.733 nan 8.290 nan 0.000 0.561 109 L N 1.228 122.457 121.223 0.011 0.000 2.012 109 L HA -0.098 4.383 4.340 0.234 0.000 0.210 109 L C 2.889 179.773 176.870 0.022 0.000 1.073 109 L CA 2.457 57.306 54.840 0.015 0.000 0.748 109 L CB -0.710 41.355 42.059 0.010 0.000 0.891 109 L HN 0.488 nan 8.230 nan 0.000 0.431 110 S N -0.287 115.426 115.700 0.020 0.000 2.368 110 S HA -0.140 4.471 4.470 0.234 0.000 0.225 110 S C 2.069 176.698 174.600 0.048 0.000 1.030 110 S CA 1.083 59.299 58.200 0.027 0.000 0.999 110 S CB -0.614 62.598 63.200 0.020 0.000 0.844 110 S HN 0.661 nan 8.310 nan 0.000 0.459 111 A N 1.649 124.501 122.820 0.054 0.000 2.019 111 A HA -0.097 4.363 4.320 0.234 0.000 0.219 111 A C 2.247 179.919 177.584 0.146 0.000 1.164 111 A CA 1.796 53.894 52.037 0.102 0.000 0.644 111 A CB -0.784 18.246 19.000 0.051 0.000 0.805 111 A HN 0.619 nan 8.150 nan 0.000 0.449 112 S N -0.363 115.390 115.700 0.089 0.000 2.515 112 S HA 0.212 4.823 4.470 0.234 0.000 0.231 112 S C 1.850 176.483 174.600 0.055 0.000 0.987 112 S CA 0.953 59.202 58.200 0.081 0.000 0.936 112 S CB -0.378 62.852 63.200 0.050 0.000 0.766 112 S HN 0.788 nan 8.310 nan 0.000 0.528 113 A N 2.247 125.094 122.820 0.045 0.000 1.930 113 A HA 0.066 4.527 4.320 0.234 0.000 0.217 113 A C 2.418 179.990 177.584 -0.019 0.000 1.175 113 A CA 1.066 53.112 52.037 0.015 0.000 0.627 113 A CB -0.346 18.662 19.000 0.013 0.000 0.815 113 A HN 0.584 nan 8.150 nan 0.000 0.443 114 R N -3.059 117.428 120.500 -0.021 0.000 2.225 114 R HA 0.229 4.710 4.340 0.234 0.000 0.194 114 R C -0.524 175.526 176.300 -0.416 0.000 0.957 114 R CA 0.221 56.193 56.100 -0.213 0.000 1.042 114 R CB 0.219 30.370 30.300 -0.249 0.000 1.004 114 R HN 0.540 nan 8.270 nan 0.000 0.509 115 Y N -0.282 120.022 120.300 0.007 0.000 2.570 115 Y HA 0.338 5.016 4.550 0.214 0.000 0.345 115 Y C 0.278 176.186 175.900 0.013 0.000 1.014 115 Y CA -0.884 57.223 58.100 0.012 0.000 1.063 115 Y CB 2.203 40.670 38.460 0.012 0.000 1.272 115 Y HN -0.155 nan 8.280 nan 0.000 0.477 116 T N -2.118 112.548 114.554 0.188 0.000 2.903 116 T HA 0.606 5.097 4.350 0.234 0.000 0.299 116 T C -1.103 173.660 174.700 0.106 0.000 1.093 116 T CA -0.928 61.238 62.100 0.109 0.000 1.002 116 T CB 0.925 69.832 68.868 0.065 0.000 1.127 116 T HN 0.383 nan 8.240 nan 0.000 0.488 117 V N 2.328 122.287 119.914 0.076 0.000 2.694 117 V HA 0.409 4.669 4.120 0.234 0.000 0.306 117 V C 1.891 178.028 176.094 0.071 0.000 1.054 117 V CA 1.660 64.000 62.300 0.067 0.000 1.161 117 V CB 0.075 31.928 31.823 0.050 0.000 0.916 117 V HN 1.633 nan 8.190 nan 0.000 0.490 118 G N 3.102 111.949 108.800 0.078 0.000 2.217 118 G HA2 -0.274 3.826 3.960 0.234 0.000 0.246 118 G HA3 -0.274 3.826 3.960 0.234 0.000 0.246 118 G C 0.321 175.276 174.900 0.092 0.000 0.990 118 G CA 0.388 45.536 45.100 0.081 0.000 0.627 118 G HN 0.811 nan 8.290 nan 0.000 0.522 119 Q N 0.921 120.785 119.800 0.106 0.000 2.332 119 Q HA 0.599 5.080 4.340 0.234 0.000 0.263 119 Q C 0.650 176.730 176.000 0.133 0.000 0.979 119 Q CA 0.233 56.110 55.803 0.123 0.000 0.885 119 Q CB 0.673 29.514 28.738 0.172 0.000 1.218 119 Q HN 0.966 nan 8.270 nan 0.000 0.405 120 A N 3.948 126.845 122.820 0.129 0.000 2.396 120 A HA 0.449 4.909 4.320 0.234 0.000 0.279 120 A C -0.475 177.201 177.584 0.154 0.000 1.165 120 A CA -0.343 51.780 52.037 0.142 0.000 0.824 120 A CB -0.136 18.948 19.000 0.140 0.000 1.100 120 A HN 0.622 nan 8.150 nan 0.000 0.516 121 V N -0.235 119.776 119.914 0.163 0.000 2.876 121 V HA 0.972 5.233 4.120 0.234 0.000 0.312 121 V C -0.066 176.148 176.094 0.200 0.000 1.085 121 V CA -0.370 62.031 62.300 0.168 0.000 0.945 121 V CB 1.344 33.234 31.823 0.112 0.000 1.017 121 V HN 1.602 nan 8.190 nan 0.000 0.428 122 A N 3.263 126.196 122.820 0.188 0.000 2.384 122 A HA 1.066 5.526 4.320 0.234 0.000 0.312 122 A C -1.106 176.611 177.584 0.221 0.000 1.113 122 A CA -0.661 51.477 52.037 0.168 0.000 0.779 122 A CB 1.826 20.891 19.000 0.108 0.000 1.307 122 A HN 2.172 nan 8.150 nan 0.000 0.436 123 Y N -1.541 118.788 120.300 0.050 0.000 2.552 123 Y HA 0.685 5.371 4.550 0.227 0.000 0.337 123 Y C -0.972 174.934 175.900 0.011 0.000 1.094 123 Y CA -1.218 56.890 58.100 0.014 0.000 1.028 123 Y CB 1.610 40.057 38.460 -0.022 0.000 1.321 123 Y HN 0.669 nan 8.280 nan 0.000 0.456 124 M N 3.919 123.548 119.600 0.049 0.000 2.066 124 M HA 0.859 5.479 4.480 0.234 0.000 0.340 124 M C -1.453 174.873 176.300 0.042 0.000 1.053 124 M CA -0.320 54.962 55.300 -0.031 0.000 0.983 124 M CB 0.639 33.177 32.600 -0.103 0.000 1.520 124 M HN 1.051 nan 8.290 nan 0.000 0.428 125 A N 5.560 128.462 122.820 0.137 0.000 2.599 125 A HA 0.776 5.237 4.320 0.234 0.000 0.294 125 A C -3.181 174.472 177.584 0.114 0.000 1.055 125 A CA -1.124 50.976 52.037 0.103 0.000 0.683 125 A CB 1.238 20.315 19.000 0.128 0.000 1.278 125 A HN 0.537 nan 8.150 nan 0.000 0.412 126 P HA 0.434 nan 4.420 nan 0.000 0.271 126 P C 0.840 178.156 177.300 0.027 0.000 1.216 126 P CA 1.788 64.899 63.100 0.018 0.000 0.771 126 P CB 0.856 32.582 31.700 0.044 0.000 0.864 127 G N 2.112 110.886 108.800 -0.043 0.000 2.143 127 G HA2 -0.239 3.862 3.960 0.234 0.000 0.175 127 G HA3 -0.239 3.862 3.960 0.234 0.000 0.175 127 G C 1.034 175.970 174.900 0.060 0.000 1.004 127 G CA 0.295 45.405 45.100 0.017 0.000 0.671 127 G HN 0.569 nan 8.290 nan 0.000 0.512 128 S N -0.509 115.203 115.700 0.020 0.000 2.447 128 S HA 0.122 4.732 4.470 0.234 0.000 0.233 128 S C 1.110 175.843 174.600 0.221 0.000 1.006 128 S CA 0.693 58.977 58.200 0.140 0.000 0.957 128 S CB -0.274 62.934 63.200 0.012 0.000 0.773 128 S HN 0.429 nan 8.310 nan 0.000 0.507 129 F N 3.382 123.345 119.950 0.022 0.000 2.678 129 F HA 0.729 5.393 4.527 0.228 0.000 0.358 129 F C 0.762 176.571 175.800 0.014 0.000 1.256 129 F CA -1.332 56.668 58.000 -0.001 0.000 1.278 129 F CB -1.258 37.729 39.000 -0.021 0.000 1.681 129 F HN 0.355 nan 8.300 nan 0.000 0.661 130 A N 0.675 123.611 122.820 0.194 0.000 2.608 130 A HA 0.499 4.960 4.320 0.234 0.000 0.292 130 A C 0.787 178.402 177.584 0.052 0.000 1.066 130 A CA -0.672 51.436 52.037 0.118 0.000 0.676 130 A CB 0.981 20.054 19.000 0.123 0.000 1.277 130 A HN 0.341 nan 8.150 nan 0.000 0.413 131 E N -0.542 119.665 120.200 0.011 0.000 2.106 131 E HA -0.057 4.433 4.350 0.234 0.000 0.192 131 E C -0.750 175.579 176.600 -0.453 0.000 0.984 131 E CA 1.450 57.734 56.400 -0.193 0.000 0.806 131 E CB -0.016 29.601 29.700 -0.139 0.000 0.750 131 E HN 0.586 nan 8.360 nan 0.000 0.458 132 Y N -0.539 119.759 120.300 -0.005 0.000 2.442 132 Y HA 0.338 5.032 4.550 0.239 0.000 0.344 132 Y C -0.390 175.506 175.900 -0.007 0.000 0.976 132 Y CA -0.863 57.227 58.100 -0.017 0.000 1.040 132 Y CB 2.442 40.879 38.460 -0.038 0.000 1.228 132 Y HN -0.325 nan 8.280 nan 0.000 0.451 133 T N 2.489 117.103 114.554 0.099 0.000 2.879 133 T HA 0.374 4.864 4.350 0.234 0.000 0.290 133 T C -0.759 173.879 174.700 -0.102 0.000 0.993 133 T CA -0.723 61.377 62.100 -0.001 0.000 0.975 133 T CB 1.376 70.233 68.868 -0.019 0.000 0.981 133 T HN 0.303 nan 8.240 nan 0.000 0.439 134 V N 3.912 123.772 119.914 -0.089 0.000 2.521 134 V HA 0.301 4.562 4.120 0.234 0.000 0.286 134 V C -0.015 175.951 176.094 -0.214 0.000 1.034 134 V CA -0.101 62.124 62.300 -0.124 0.000 1.045 134 V CB 0.848 32.627 31.823 -0.073 0.000 0.974 134 V HN 0.695 nan 8.190 nan 0.000 0.480 135 V N 7.508 127.261 119.914 -0.267 0.000 2.525 135 V HA 0.367 4.628 4.120 0.234 0.000 0.299 135 V C -2.478 173.490 176.094 -0.211 0.000 1.034 135 V CA -2.033 60.076 62.300 -0.318 0.000 0.863 135 V CB 2.126 33.608 31.823 -0.567 0.000 0.999 135 V HN 0.705 nan 8.190 nan 0.000 0.423 136 P HA 0.144 nan 4.420 nan 0.000 0.268 136 P C 0.691 177.917 177.300 -0.123 0.000 1.204 136 P CA 0.080 63.115 63.100 -0.108 0.000 0.768 136 P CB 0.951 32.609 31.700 -0.071 0.000 0.842 137 A N 3.417 126.170 122.820 -0.113 0.000 1.940 137 A HA -0.208 4.252 4.320 0.234 0.000 0.219 137 A C 2.153 179.734 177.584 -0.005 0.000 1.176 137 A CA 2.263 54.220 52.037 -0.133 0.000 0.631 137 A CB -1.725 17.272 19.000 -0.004 0.000 0.814 137 A HN 0.612 nan 8.150 nan 0.000 0.446 138 S N 0.350 116.058 115.700 0.012 0.000 2.440 138 S HA -0.153 4.458 4.470 0.234 0.000 0.238 138 S C 1.562 176.172 174.600 0.018 0.000 1.010 138 S CA 1.415 59.634 58.200 0.031 0.000 0.972 138 S CB -0.764 62.441 63.200 0.009 0.000 0.774 138 S HN 1.038 nan 8.310 nan 0.000 0.501 139 I N -1.805 118.755 120.570 -0.016 0.000 4.082 139 I HA 0.593 4.904 4.170 0.234 0.000 0.337 139 I C 0.692 176.815 176.117 0.010 0.000 1.352 139 I CA -0.666 60.618 61.300 -0.026 0.000 1.097 139 I CB -0.015 37.945 38.000 -0.068 0.000 1.048 139 I HN 0.237 nan 8.210 nan 0.000 0.393 140 A N 1.389 124.211 122.820 0.004 0.000 2.425 140 A HA 0.539 4.999 4.320 0.234 0.000 0.242 140 A C 0.139 177.810 177.584 0.144 0.000 1.077 140 A CA 0.284 52.341 52.037 0.034 0.000 0.781 140 A CB 0.073 18.957 19.000 -0.193 0.000 1.020 140 A HN 0.380 nan 8.150 nan 0.000 0.494 141 T N 4.437 119.087 114.554 0.160 0.000 2.809 141 T HA 0.511 5.002 4.350 0.234 0.000 0.296 141 T C -2.702 172.091 174.700 0.156 0.000 1.015 141 T CA -0.837 61.355 62.100 0.153 0.000 0.954 141 T CB 1.115 70.061 68.868 0.129 0.000 0.950 141 T HN 0.465 nan 8.240 nan 0.000 0.450 142 P HA 0.268 nan 4.420 nan 0.000 0.268 142 P C -0.623 176.690 177.300 0.022 0.000 1.205 142 P CA -0.382 62.801 63.100 0.140 0.000 0.771 142 P CB 0.514 32.260 31.700 0.076 0.000 0.858 143 V N 0.126 120.039 119.914 -0.001 0.000 3.040 143 V HA 0.515 4.775 4.120 0.234 0.000 0.312 143 V C -2.074 173.947 176.094 -0.122 0.000 1.115 143 V CA -2.137 60.078 62.300 -0.143 0.000 0.998 143 V CB 1.328 33.080 31.823 -0.117 0.000 1.042 143 V HN 0.208 nan 8.190 nan 0.000 0.433 144 P HA 0.035 nan 4.420 nan 0.000 0.216 144 P C 0.503 177.845 177.300 0.071 0.000 1.153 144 P CA 1.845 64.894 63.100 -0.086 0.000 0.848 144 P CB 0.083 31.710 31.700 -0.122 0.000 0.787 145 S N -3.383 112.442 115.700 0.208 0.000 2.672 145 S HA 0.362 4.972 4.470 0.234 0.000 0.271 145 S C -0.927 173.865 174.600 0.319 0.000 1.171 145 S CA -0.883 57.460 58.200 0.238 0.000 0.817 145 S CB 1.008 64.335 63.200 0.211 0.000 1.150 145 S HN -0.253 nan 8.310 nan 0.000 0.478 146 V N 1.831 121.891 119.914 0.244 0.000 2.299 146 V HA 0.418 4.679 4.120 0.234 0.000 0.255 146 V C -0.196 176.056 176.094 0.264 0.000 1.100 146 V CA 0.002 62.467 62.300 0.276 0.000 0.938 146 V CB -0.706 31.257 31.823 0.233 0.000 1.139 146 V HN 0.667 nan 8.190 nan 0.000 0.490 147 K N 5.922 126.407 120.400 0.142 0.000 2.371 147 K HA 0.464 4.925 4.320 0.234 0.000 0.251 147 K C -1.878 174.481 176.600 -0.402 0.000 0.934 147 K CA -1.849 54.315 56.287 -0.204 0.000 0.798 147 K CB 2.774 34.990 32.500 -0.473 0.000 1.204 147 K HN 0.085 nan 8.250 nan 0.000 0.427 148 P HA -0.125 nan 4.420 nan 0.000 0.223 148 P C 0.271 177.359 177.300 -0.353 0.000 1.151 148 P CA 1.189 63.857 63.100 -0.720 0.000 0.787 148 P CB 0.437 31.516 31.700 -1.035 0.000 0.788 149 E N -0.569 119.398 120.200 -0.387 0.000 2.118 149 E HA -0.191 4.300 4.350 0.234 0.000 0.195 149 E C 1.865 178.389 176.600 -0.128 0.000 0.992 149 E CA 1.343 57.587 56.400 -0.259 0.000 0.804 149 E CB -1.052 28.445 29.700 -0.338 0.000 0.741 149 E HN 0.371 nan 8.360 nan 0.000 0.458 150 Y N -0.163 120.117 120.300 -0.033 0.000 2.314 150 Y HA -0.021 4.575 4.550 0.076 0.000 0.293 150 Y C 2.127 178.015 175.900 -0.021 0.000 1.129 150 Y CA 0.432 58.521 58.100 -0.017 0.000 1.201 150 Y CB -0.732 37.727 38.460 -0.002 0.000 0.999 150 Y HN 0.068 nan 8.280 nan 0.000 0.541 151 L N 0.104 121.385 121.223 0.097 0.000 2.141 151 L HA -0.164 4.316 4.340 0.234 0.000 0.209 151 L C 2.462 179.362 176.870 0.049 0.000 1.094 151 L CA 1.945 56.820 54.840 0.058 0.000 0.763 151 L CB -0.651 41.432 42.059 0.040 0.000 0.908 151 L HN 0.395 nan 8.230 nan 0.000 0.437 152 T N -2.251 112.343 114.554 0.067 0.000 2.897 152 T HA -0.212 4.279 4.350 0.234 0.000 0.271 152 T C 1.737 176.460 174.700 0.039 0.000 1.084 152 T CA 1.594 63.778 62.100 0.139 0.000 1.123 152 T CB -0.674 68.362 68.868 0.280 0.000 0.865 152 T HN 0.460 nan 8.240 nan 0.000 0.496 153 L N -0.231 120.958 121.223 -0.057 0.000 2.240 153 L HA 0.209 4.690 4.340 0.234 0.000 0.211 153 L C 2.643 179.394 176.870 -0.198 0.000 1.106 153 L CA 0.446 55.137 54.840 -0.248 0.000 0.793 153 L CB -0.552 41.403 42.059 -0.174 0.000 0.927 153 L HN 0.248 nan 8.230 nan 0.000 0.446 154 L N -0.954 120.231 121.223 -0.064 0.000 2.046 154 L HA -0.166 4.315 4.340 0.234 0.000 0.208 154 L C 2.091 179.004 176.870 0.073 0.000 1.077 154 L CA 1.045 55.898 54.840 0.022 0.000 0.747 154 L CB -0.295 41.793 42.059 0.048 0.000 0.896 154 L HN 0.080 nan 8.230 nan 0.000 0.432 155 V N -3.099 116.836 119.914 0.035 0.000 3.029 155 V HA 0.014 4.274 4.120 0.234 0.000 0.230 155 V C 2.181 178.304 176.094 0.049 0.000 1.254 155 V CA 0.825 63.159 62.300 0.057 0.000 1.276 155 V CB 0.818 32.669 31.823 0.047 0.000 1.080 155 V HN 0.144 nan 8.190 nan 0.000 0.495 156 S N 1.176 116.914 115.700 0.063 0.000 2.356 156 S HA -0.116 4.495 4.470 0.234 0.000 0.223 156 S C 1.955 176.561 174.600 0.009 0.000 1.032 156 S CA 1.789 60.071 58.200 0.137 0.000 1.005 156 S CB -0.584 62.779 63.200 0.273 0.000 0.867 156 S HN 0.674 nan 8.310 nan 0.000 0.449 157 G N 1.535 110.127 108.800 -0.346 0.000 2.394 157 G HA2 -0.178 3.923 3.960 0.234 0.000 0.214 157 G HA3 -0.178 3.923 3.960 0.234 0.000 0.214 157 G C 1.652 176.359 174.900 -0.321 0.000 1.176 157 G CA 1.508 46.146 45.100 -0.770 0.000 0.786 157 G HN 0.615 nan 8.290 nan 0.000 0.533 158 T N -1.214 113.188 114.554 -0.254 0.000 2.833 158 T HA -0.109 4.382 4.350 0.234 0.000 0.269 158 T C 2.296 176.992 174.700 -0.007 0.000 1.054 158 T CA 2.036 64.021 62.100 -0.193 0.000 1.135 158 T CB -0.728 67.951 68.868 -0.316 0.000 0.869 158 T HN 0.155 nan 8.240 nan 0.000 0.466 159 T N 2.133 116.718 114.554 0.051 0.000 2.708 159 T HA 0.107 4.598 4.350 0.234 0.000 0.266 159 T C 2.501 177.191 174.700 -0.016 0.000 1.037 159 T CA 1.282 63.442 62.100 0.101 0.000 1.146 159 T CB -0.805 68.180 68.868 0.195 0.000 0.865 159 T HN 0.599 nan 8.240 nan 0.000 0.435 160 A N 0.236 123.104 122.820 0.080 0.000 1.902 160 A HA -0.084 4.377 4.320 0.234 0.000 0.217 160 A C 2.094 179.655 177.584 -0.039 0.000 1.181 160 A CA 1.483 53.546 52.037 0.043 0.000 0.623 160 A CB -1.014 17.975 19.000 -0.019 0.000 0.818 160 A HN 0.611 nan 8.150 nan 0.000 0.443 161 Y N 0.308 120.525 120.300 -0.139 0.000 2.133 161 Y HA -0.164 4.532 4.550 0.243 0.000 0.287 161 Y C 2.122 177.940 175.900 -0.136 0.000 1.134 161 Y CA 2.026 60.050 58.100 -0.128 0.000 1.133 161 Y CB -0.150 38.227 38.460 -0.137 0.000 0.987 161 Y HN 0.254 nan 8.280 nan 0.000 0.502 162 I N -0.301 120.343 120.570 0.124 0.000 2.252 162 I HA -0.297 4.014 4.170 0.234 0.000 0.245 162 I C 2.625 178.581 176.117 -0.268 0.000 1.102 162 I CA 1.421 62.750 61.300 0.049 0.000 1.385 162 I CB -0.674 37.422 38.000 0.160 0.000 1.064 162 I HN 0.326 nan 8.210 nan 0.000 0.414 163 S N 1.595 116.891 115.700 -0.673 0.000 2.359 163 S HA -0.168 4.442 4.470 0.234 0.000 0.224 163 S C 2.027 176.424 174.600 -0.338 0.000 1.035 163 S CA 1.086 58.757 58.200 -0.882 0.000 1.018 163 S CB -0.961 61.490 63.200 -1.247 0.000 0.876 163 S HN 0.391 nan 8.310 nan 0.000 0.448 164 L N 1.089 122.175 121.223 -0.228 0.000 2.056 164 L HA -0.006 4.475 4.340 0.234 0.000 0.207 164 L C 2.950 179.722 176.870 -0.163 0.000 1.078 164 L CA 1.594 56.343 54.840 -0.151 0.000 0.749 164 L CB -0.426 41.538 42.059 -0.158 0.000 0.901 164 L HN 0.371 nan 8.230 nan 0.000 0.433 165 K N -0.165 120.104 120.400 -0.218 0.000 2.025 165 K HA -0.159 4.302 4.320 0.234 0.000 0.207 165 K C 2.051 178.615 176.600 -0.060 0.000 1.049 165 K CA 1.153 57.337 56.287 -0.173 0.000 0.933 165 K CB 0.209 32.577 32.500 -0.221 0.000 0.714 165 K HN 0.159 nan 8.250 nan 0.000 0.438 166 E N 0.248 120.426 120.200 -0.037 0.000 2.112 166 E HA -0.079 4.412 4.350 0.234 0.000 0.190 166 E C 1.823 178.450 176.600 0.046 0.000 0.979 166 E CA 0.978 57.404 56.400 0.044 0.000 0.814 166 E CB 0.217 29.973 29.700 0.094 0.000 0.762 166 E HN 0.371 nan 8.360 nan 0.000 0.460 167 L N -1.008 120.214 121.223 -0.002 0.000 2.781 167 L HA 0.307 4.788 4.340 0.234 0.000 0.245 167 L C 2.060 178.937 176.870 0.011 0.000 1.118 167 L CA 0.348 55.206 54.840 0.030 0.000 0.918 167 L CB 0.291 42.377 42.059 0.044 0.000 1.246 167 L HN 0.048 nan 8.230 nan 0.000 0.526 168 G N -0.020 108.769 108.800 -0.019 0.000 2.408 168 G HA2 0.063 4.163 3.960 0.234 0.000 0.215 168 G HA3 0.063 4.163 3.960 0.234 0.000 0.215 168 G C 1.332 176.226 174.900 -0.010 0.000 1.156 168 G CA 0.635 45.725 45.100 -0.016 0.000 0.793 168 G HN 0.428 nan 8.290 nan 0.000 0.535 169 G N 0.104 108.897 108.800 -0.011 0.000 2.341 169 G HA2 -0.272 3.829 3.960 0.234 0.000 0.292 169 G HA3 -0.272 3.829 3.960 0.234 0.000 0.292 169 G C 0.353 175.244 174.900 -0.015 0.000 1.021 169 G CA 0.313 45.409 45.100 -0.007 0.000 0.905 169 G HN 0.509 nan 8.290 nan 0.000 0.508 170 L N 0.377 121.582 121.223 -0.030 0.000 2.456 170 L HA 0.488 4.968 4.340 0.234 0.000 0.272 170 L C 1.005 177.858 176.870 -0.028 0.000 1.189 170 L CA 0.785 55.605 54.840 -0.033 0.000 0.846 170 L CB 0.835 42.861 42.059 -0.055 0.000 1.111 170 L HN 0.637 nan 8.230 nan 0.000 0.475 171 S N 0.431 116.119 115.700 -0.020 0.000 2.611 171 S HA 0.225 4.836 4.470 0.234 0.000 0.268 171 S C -0.967 173.627 174.600 -0.009 0.000 1.156 171 S CA -1.142 57.048 58.200 -0.015 0.000 0.817 171 S CB 1.526 64.720 63.200 -0.009 0.000 1.122 171 S HN 0.628 nan 8.310 nan 0.000 0.466 172 E N -0.097 120.099 120.200 -0.006 0.000 2.480 172 E HA 0.375 4.866 4.350 0.234 0.000 0.258 172 E C 1.357 177.962 176.600 0.009 0.000 0.984 172 E CA 1.275 57.675 56.400 0.001 0.000 0.930 172 E CB -0.407 29.293 29.700 -0.000 0.000 0.936 172 E HN 1.539 nan 8.360 nan 0.000 0.466 173 G N 3.909 112.723 108.800 0.022 0.000 2.217 173 G HA2 -0.314 3.787 3.960 0.234 0.000 0.246 173 G HA3 -0.314 3.787 3.960 0.234 0.000 0.246 173 G C 0.119 175.038 174.900 0.032 0.000 0.990 173 G CA 0.275 45.395 45.100 0.032 0.000 0.627 173 G HN 0.557 nan 8.290 nan 0.000 0.522 174 K N 0.982 121.395 120.400 0.022 0.000 2.436 174 K HA 0.326 4.786 4.320 0.234 0.000 0.275 174 K C 0.368 176.990 176.600 0.035 0.000 0.999 174 K CA 0.330 56.627 56.287 0.017 0.000 0.980 174 K CB 0.389 32.891 32.500 0.004 0.000 0.919 174 K HN 0.242 nan 8.250 nan 0.000 0.484 175 K N 1.979 122.391 120.400 0.020 0.000 2.248 175 K HA 0.251 4.712 4.320 0.234 0.000 0.281 175 K C -0.886 175.699 176.600 -0.023 0.000 1.054 175 K CA -0.549 55.747 56.287 0.015 0.000 0.903 175 K CB 1.306 33.787 32.500 -0.031 0.000 1.077 175 K HN 0.165 nan 8.250 nan 0.000 0.474 176 V N 4.562 124.462 119.914 -0.023 0.000 2.448 176 V HA 0.295 4.556 4.120 0.234 0.000 0.295 176 V C -0.862 175.194 176.094 -0.063 0.000 1.025 176 V CA -1.021 61.257 62.300 -0.038 0.000 0.859 176 V CB 1.419 33.221 31.823 -0.035 0.000 0.988 176 V HN 0.543 nan 8.190 nan 0.000 0.431 177 L N 6.655 127.845 121.223 -0.054 0.000 2.287 177 L HA 0.717 5.198 4.340 0.234 0.000 0.287 177 L C -0.531 176.348 176.870 0.015 0.000 1.022 177 L CA 0.114 54.923 54.840 -0.051 0.000 0.814 177 L CB 1.619 43.635 42.059 -0.072 0.000 1.217 177 L HN 0.458 nan 8.230 nan 0.000 0.420 178 V N 3.923 123.848 119.914 0.018 0.000 2.448 178 V HA 0.582 4.843 4.120 0.234 0.000 0.295 178 V C 0.286 176.430 176.094 0.084 0.000 1.025 178 V CA -0.352 61.996 62.300 0.081 0.000 0.859 178 V CB 1.746 33.567 31.823 -0.002 0.000 0.988 178 V HN 0.901 nan 8.190 nan 0.000 0.431 179 T N 1.388 116.018 114.554 0.126 0.000 2.943 179 T HA 0.657 5.148 4.350 0.234 0.000 0.284 179 T C 0.675 175.442 174.700 0.112 0.000 1.015 179 T CA 0.042 62.193 62.100 0.086 0.000 1.042 179 T CB 1.624 70.518 68.868 0.043 0.000 1.055 179 T HN 2.093 nan 8.240 nan 0.000 0.500 180 A N 0.065 122.937 122.820 0.087 0.000 2.704 180 A HA -0.071 4.389 4.320 0.234 0.000 0.299 180 A C 1.660 179.305 177.584 0.101 0.000 1.507 180 A CA 0.970 53.062 52.037 0.093 0.000 0.776 180 A CB -2.113 16.929 19.000 0.070 0.000 1.027 180 A HN 1.877 nan 8.150 nan 0.000 0.475 181 A N -0.889 121.988 122.820 0.095 0.000 2.066 181 A HA 0.354 4.815 4.320 0.234 0.000 0.218 181 A C 2.082 179.717 177.584 0.085 0.000 1.157 181 A CA 1.772 53.848 52.037 0.065 0.000 0.670 181 A CB -0.367 18.655 19.000 0.037 0.000 0.804 181 A HN 2.160 nan 8.150 nan 0.000 0.453 182 A N -0.653 122.241 122.820 0.123 0.000 2.345 182 A HA 0.526 4.986 4.320 0.234 0.000 0.225 182 A C 1.256 178.893 177.584 0.088 0.000 1.243 182 A CA 0.585 52.746 52.037 0.207 0.000 0.875 182 A CB -0.587 18.529 19.000 0.194 0.000 0.929 182 A HN 0.589 nan 8.150 nan 0.000 0.502 183 G N -1.468 107.370 108.800 0.063 0.000 2.531 183 G HA2 0.419 4.519 3.960 0.234 0.000 0.281 183 G HA3 0.419 4.519 3.960 0.234 0.000 0.281 183 G C 1.098 176.023 174.900 0.041 0.000 1.382 183 G CA 0.104 45.222 45.100 0.030 0.000 1.045 183 G HN 0.344 nan 8.290 nan 0.000 0.533 184 G N -1.408 107.432 108.800 0.067 0.000 2.480 184 G HA2 -0.192 3.909 3.960 0.234 0.000 0.216 184 G HA3 -0.192 3.909 3.960 0.234 0.000 0.216 184 G C 1.702 176.731 174.900 0.216 0.000 1.200 184 G CA 1.973 47.145 45.100 0.119 0.000 0.782 184 G HN 0.712 nan 8.290 nan 0.000 0.554 185 T N 0.015 114.713 114.554 0.240 0.000 2.978 185 T HA 0.145 4.635 4.350 0.234 0.000 0.262 185 T C 2.436 177.258 174.700 0.202 0.000 1.063 185 T CA 1.570 63.865 62.100 0.326 0.000 1.140 185 T CB -0.565 68.499 68.868 0.326 0.000 0.886 185 T HN 0.280 nan 8.240 nan 0.000 0.470 186 G N 1.382 110.262 108.800 0.132 0.000 2.440 186 G HA2 -0.273 3.827 3.960 0.234 0.000 0.218 186 G HA3 -0.273 3.827 3.960 0.234 0.000 0.218 186 G C 1.490 176.345 174.900 -0.075 0.000 1.154 186 G CA 1.163 46.283 45.100 0.033 0.000 0.767 186 G HN 0.738 nan 8.290 nan 0.000 0.552 187 Q N -0.892 118.846 119.800 -0.103 0.000 2.181 187 Q HA -0.072 4.408 4.340 0.234 0.000 0.205 187 Q C 2.094 177.875 176.000 -0.364 0.000 0.980 187 Q CA 1.374 57.032 55.803 -0.241 0.000 0.862 187 Q CB -0.466 28.112 28.738 -0.267 0.000 0.905 187 Q HN 0.451 nan 8.270 nan 0.000 0.429 188 F N 1.163 121.075 119.950 -0.063 0.000 2.219 188 F HA 0.230 4.897 4.527 0.234 0.000 0.294 188 F C 2.639 178.323 175.800 -0.194 0.000 1.086 188 F CA 0.593 58.538 58.000 -0.092 0.000 1.330 188 F CB -0.720 38.252 39.000 -0.046 0.000 1.047 188 F HN 0.173 nan 8.300 nan 0.000 0.495 189 A N 0.143 122.851 122.820 -0.187 0.000 1.908 189 A HA -0.259 4.201 4.320 0.234 0.000 0.218 189 A C 2.188 179.600 177.584 -0.286 0.000 1.181 189 A CA 2.092 53.838 52.037 -0.485 0.000 0.627 189 A CB -0.888 17.362 19.000 -1.251 0.000 0.818 189 A HN 0.349 nan 8.150 nan 0.000 0.445 190 M N -0.021 119.443 119.600 -0.227 0.000 2.115 190 M HA -0.255 4.366 4.480 0.234 0.000 0.258 190 M C 2.137 178.349 176.300 -0.146 0.000 1.071 190 M CA 2.458 57.654 55.300 -0.174 0.000 1.100 190 M CB -0.776 31.718 32.600 -0.178 0.000 1.292 190 M HN 0.516 nan 8.290 nan 0.000 0.415 191 Q N -0.401 119.323 119.800 -0.127 0.000 2.079 191 Q HA -0.117 4.364 4.340 0.234 0.000 0.200 191 Q C 2.202 178.170 176.000 -0.053 0.000 0.974 191 Q CA 1.829 57.580 55.803 -0.087 0.000 0.840 191 Q CB -0.361 28.343 28.738 -0.056 0.000 0.898 191 Q HN 0.563 nan 8.270 nan 0.000 0.430 192 L N 0.089 121.289 121.223 -0.038 0.000 2.046 192 L HA -0.192 4.288 4.340 0.234 0.000 0.208 192 L C 2.459 179.273 176.870 -0.092 0.000 1.077 192 L CA 0.924 55.730 54.840 -0.056 0.000 0.747 192 L CB -0.403 41.611 42.059 -0.075 0.000 0.896 192 L HN 0.136 nan 8.230 nan 0.000 0.432 193 S N -0.478 115.156 115.700 -0.110 0.000 2.368 193 S HA -0.137 4.474 4.470 0.234 0.000 0.225 193 S C 1.989 176.542 174.600 -0.078 0.000 1.030 193 S CA 1.024 59.165 58.200 -0.099 0.000 0.999 193 S CB -0.103 63.034 63.200 -0.106 0.000 0.844 193 S HN 0.270 nan 8.310 nan 0.000 0.459 194 K N 1.617 121.967 120.400 -0.083 0.000 2.057 194 K HA 0.004 4.464 4.320 0.234 0.000 0.207 194 K C 1.914 178.480 176.600 -0.057 0.000 1.049 194 K CA 1.188 57.430 56.287 -0.074 0.000 0.931 194 K CB -0.347 32.100 32.500 -0.088 0.000 0.714 194 K HN 0.361 nan 8.250 nan 0.000 0.440 195 K N 0.349 120.717 120.400 -0.053 0.000 2.211 195 K HA -0.015 4.446 4.320 0.234 0.000 0.203 195 K C 1.711 178.285 176.600 -0.043 0.000 1.050 195 K CA 0.989 57.252 56.287 -0.041 0.000 0.945 195 K CB -0.032 32.450 32.500 -0.029 0.000 0.732 195 K HN 0.062 nan 8.250 nan 0.000 0.451 196 A N 1.305 124.093 122.820 -0.054 0.000 2.261 196 A HA -0.027 4.434 4.320 0.234 0.000 0.208 196 A C -0.033 177.530 177.584 -0.035 0.000 1.223 196 A CA 0.333 52.339 52.037 -0.052 0.000 0.833 196 A CB -0.405 18.553 19.000 -0.069 0.000 0.830 196 A HN 0.303 nan 8.150 nan 0.000 0.483 197 K N -1.908 118.474 120.400 -0.030 0.000 3.129 197 K HA -0.174 4.286 4.320 0.234 0.000 0.273 197 K C -0.376 176.222 176.600 -0.002 0.000 1.123 197 K CA 0.564 56.841 56.287 -0.016 0.000 0.800 197 K CB -2.900 29.594 32.500 -0.011 0.000 1.238 197 K HN 0.584 nan 8.250 nan 0.000 0.492 198 C N 0.123 119.418 119.300 -0.009 0.000 2.382 198 C HA 0.290 4.890 4.460 0.234 0.000 0.363 198 C C 0.912 175.926 174.990 0.040 0.000 1.213 198 C CA -0.766 58.261 59.018 0.015 0.000 2.363 198 C CB 0.423 28.158 27.740 -0.009 0.000 2.397 198 C HN 0.412 nan 8.230 nan 0.000 0.573 199 H N 0.213 119.273 119.070 -0.018 0.000 2.604 199 H HA 0.569 5.266 4.556 0.235 0.000 0.306 199 H C -0.910 174.395 175.328 -0.037 0.000 1.075 199 H CA -0.031 56.014 56.048 -0.005 0.000 1.357 199 H CB 0.504 30.291 29.762 0.041 0.000 1.426 199 H HN 0.441 nan 8.280 nan 0.000 0.470 200 V N 7.556 127.345 119.914 -0.208 0.000 2.487 200 V HA 0.281 4.542 4.120 0.234 0.000 0.298 200 V C -0.097 175.906 176.094 -0.152 0.000 1.028 200 V CA -0.750 61.469 62.300 -0.136 0.000 0.860 200 V CB 1.388 33.133 31.823 -0.129 0.000 0.991 200 V HN 0.680 nan 8.190 nan 0.000 0.427 201 I N 3.418 123.926 120.570 -0.103 0.000 2.377 201 I HA 0.775 5.086 4.170 0.234 0.000 0.293 201 I C 0.658 176.742 176.117 -0.056 0.000 0.987 201 I CA -0.184 61.066 61.300 -0.083 0.000 1.185 201 I CB 1.935 39.843 38.000 -0.154 0.000 1.341 201 I HN 0.743 nan 8.210 nan 0.000 0.455 202 G N 2.794 111.578 108.800 -0.027 0.000 2.643 202 G HA2 0.591 4.691 3.960 0.234 0.000 0.305 202 G HA3 0.591 4.691 3.960 0.234 0.000 0.305 202 G C -0.619 174.306 174.900 0.042 0.000 1.387 202 G CA -0.505 44.594 45.100 -0.002 0.000 0.982 202 G HN 0.561 nan 8.290 nan 0.000 0.501 203 T N -1.365 113.233 114.554 0.073 0.000 2.875 203 T HA 0.679 5.169 4.350 0.234 0.000 0.284 203 T C 0.453 175.267 174.700 0.189 0.000 0.995 203 T CA -0.407 61.781 62.100 0.146 0.000 1.060 203 T CB 0.914 69.867 68.868 0.142 0.000 0.967 203 T HN 1.471 nan 8.240 nan 0.000 0.476 204 C N 0.829 120.265 119.300 0.226 0.000 3.336 204 C HA 0.839 5.440 4.460 0.234 0.000 0.339 204 C C 1.032 175.988 174.990 -0.057 0.000 1.468 204 C CA -0.228 58.885 59.018 0.158 0.000 1.287 204 C CB 1.015 28.801 27.740 0.077 0.000 1.682 204 C HN 1.030 nan 8.230 nan 0.000 0.451 205 S N -0.009 115.587 115.700 -0.173 0.000 2.568 205 S HA 0.526 5.137 4.470 0.234 0.000 0.232 205 S C 0.174 174.611 174.600 -0.271 0.000 0.975 205 S CA 0.538 58.461 58.200 -0.462 0.000 0.949 205 S CB -0.803 62.178 63.200 -0.365 0.000 0.829 205 S HN 2.198 nan 8.310 nan 0.000 0.479 206 S N -0.395 115.209 115.700 -0.159 0.000 2.588 206 S HA 0.460 5.070 4.470 0.234 0.000 0.269 206 S C -0.707 173.856 174.600 -0.062 0.000 1.157 206 S CA -0.638 57.498 58.200 -0.107 0.000 0.824 206 S CB 0.771 63.919 63.200 -0.086 0.000 1.126 206 S HN -0.077 nan 8.310 nan 0.000 0.464 207 D N 1.161 121.533 120.400 -0.047 0.000 2.183 207 D HA 0.013 4.794 4.640 0.234 0.000 0.203 207 D C 1.876 178.172 176.300 -0.006 0.000 0.969 207 D CA 1.250 55.236 54.000 -0.024 0.000 0.842 207 D CB -0.209 40.578 40.800 -0.021 0.000 0.957 207 D HN 0.591 nan 8.370 nan 0.000 0.484 208 E N 0.621 120.814 120.200 -0.011 0.000 2.077 208 E HA -0.127 4.364 4.350 0.234 0.000 0.193 208 E C 2.104 178.723 176.600 0.031 0.000 0.989 208 E CA 0.851 57.252 56.400 0.002 0.000 0.800 208 E CB -0.217 29.471 29.700 -0.019 0.000 0.746 208 E HN 0.469 nan 8.360 nan 0.000 0.452 209 K N 0.422 120.832 120.400 0.016 0.000 2.097 209 K HA -0.044 4.416 4.320 0.234 0.000 0.206 209 K C 2.608 179.278 176.600 0.116 0.000 1.049 209 K CA 1.416 57.745 56.287 0.070 0.000 0.933 209 K CB -0.215 32.300 32.500 0.025 0.000 0.717 209 K HN 0.061 nan 8.250 nan 0.000 0.442 210 S N 0.983 116.714 115.700 0.052 0.000 2.382 210 S HA -0.152 4.459 4.470 0.234 0.000 0.228 210 S C 2.122 176.744 174.600 0.036 0.000 1.027 210 S CA 1.247 59.469 58.200 0.036 0.000 0.991 210 S CB -0.203 63.004 63.200 0.012 0.000 0.823 210 S HN 0.439 nan 8.310 nan 0.000 0.469 211 A N 0.855 123.704 122.820 0.048 0.000 1.933 211 A HA -0.065 4.396 4.320 0.234 0.000 0.218 211 A C 1.875 179.501 177.584 0.070 0.000 1.175 211 A CA 1.341 53.403 52.037 0.041 0.000 0.628 211 A CB -0.788 18.236 19.000 0.040 0.000 0.814 211 A HN 0.506 nan 8.150 nan 0.000 0.444 212 F N 0.804 120.727 119.950 -0.044 0.000 2.075 212 F HA -0.148 4.518 4.527 0.231 0.000 0.297 212 F C 1.923 177.687 175.800 -0.060 0.000 1.113 212 F CA 1.677 59.645 58.000 -0.053 0.000 1.218 212 F CB -0.459 38.507 39.000 -0.057 0.000 0.984 212 F HN 0.143 nan 8.300 nan 0.000 0.472 213 L N 0.217 121.358 121.223 -0.137 0.000 2.013 213 L HA -0.328 4.153 4.340 0.234 0.000 0.212 213 L C 2.730 179.462 176.870 -0.229 0.000 1.073 213 L CA 2.136 56.831 54.840 -0.242 0.000 0.753 213 L CB -1.247 40.767 42.059 -0.076 0.000 0.890 213 L HN 0.095 nan 8.230 nan 0.000 0.432 214 K N 0.274 120.594 120.400 -0.134 0.000 2.113 214 K HA -0.199 4.261 4.320 0.234 0.000 0.208 214 K C 2.331 178.844 176.600 -0.145 0.000 1.047 214 K CA 1.734 57.953 56.287 -0.114 0.000 0.928 214 K CB -0.639 31.823 32.500 -0.063 0.000 0.716 214 K HN 0.706 nan 8.250 nan 0.000 0.446 215 S N 0.151 115.745 115.700 -0.177 0.000 2.453 215 S HA 0.039 4.649 4.470 0.234 0.000 0.231 215 S C 1.815 176.275 174.600 -0.234 0.000 1.005 215 S CA 1.127 59.226 58.200 -0.168 0.000 0.949 215 S CB -0.364 62.761 63.200 -0.125 0.000 0.774 215 S HN 0.497 nan 8.310 nan 0.000 0.510 216 L N 1.079 122.091 121.223 -0.353 0.000 2.599 216 L HA 0.291 4.771 4.340 0.234 0.000 0.230 216 L C 1.856 178.595 176.870 -0.218 0.000 1.141 216 L CA 0.383 55.023 54.840 -0.333 0.000 0.877 216 L CB -0.780 40.993 42.059 -0.476 0.000 1.009 216 L HN 0.620 nan 8.230 nan 0.000 0.447 217 G N -0.556 108.138 108.800 -0.177 0.000 2.157 217 G HA2 -0.323 3.778 3.960 0.234 0.000 0.248 217 G HA3 -0.323 3.778 3.960 0.234 0.000 0.248 217 G C 0.457 175.267 174.900 -0.149 0.000 0.979 217 G CA 0.054 45.070 45.100 -0.140 0.000 0.650 217 G HN 0.369 nan 8.290 nan 0.000 0.529 218 C N 1.406 120.607 119.300 -0.164 0.000 2.523 218 C HA 0.281 4.882 4.460 0.234 0.000 0.406 218 C C 1.895 176.794 174.990 -0.153 0.000 1.449 218 C CA 0.611 59.536 59.018 -0.155 0.000 1.588 218 C CB -0.429 27.230 27.740 -0.134 0.000 2.514 218 C HN 0.535 nan 8.230 nan 0.000 0.606 219 D N 2.213 122.481 120.400 -0.220 0.000 2.194 219 D HA -0.034 4.747 4.640 0.234 0.000 0.204 219 D C 0.846 177.077 176.300 -0.115 0.000 0.964 219 D CA 1.130 54.970 54.000 -0.267 0.000 0.846 219 D CB 0.149 40.509 40.800 -0.733 0.000 0.962 219 D HN 0.520 nan 8.370 nan 0.000 0.490 220 R N 0.692 121.155 120.500 -0.061 0.000 2.721 220 R HA 0.264 4.744 4.340 0.234 0.000 0.272 220 R C -2.926 173.388 176.300 0.023 0.000 1.721 220 R CA -1.977 54.152 56.100 0.048 0.000 1.325 220 R CB 1.020 31.445 30.300 0.209 0.000 1.271 220 R HN -0.183 nan 8.270 nan 0.000 0.556 221 P HA 0.245 nan 4.420 nan 0.000 0.271 221 P C -0.594 176.729 177.300 0.038 0.000 1.216 221 P CA -0.017 63.090 63.100 0.012 0.000 0.771 221 P CB 0.804 32.502 31.700 -0.002 0.000 0.864 222 I N 2.257 122.859 120.570 0.054 0.000 2.447 222 I HA 0.286 4.596 4.170 0.234 0.000 0.287 222 I C 0.275 176.436 176.117 0.072 0.000 1.023 222 I CA -0.865 60.478 61.300 0.071 0.000 1.083 222 I CB 1.629 39.687 38.000 0.096 0.000 1.245 222 I HN 0.193 nan 8.210 nan 0.000 0.434 223 N N 5.744 124.460 118.700 0.027 0.000 2.415 223 N HA -0.009 4.872 4.740 0.234 0.000 0.250 223 N C 0.552 176.041 175.510 -0.035 0.000 1.127 223 N CA -0.122 52.901 53.050 -0.046 0.000 0.945 223 N CB 0.411 38.856 38.487 -0.070 0.000 1.196 223 N HN 0.562 nan 8.380 nan 0.000 0.499 224 Y N 2.900 123.209 120.300 0.014 0.000 2.571 224 Y HA 0.181 4.871 4.550 0.233 0.000 0.294 224 Y C 1.227 177.135 175.900 0.014 0.000 1.141 224 Y CA 0.583 58.693 58.100 0.016 0.000 1.308 224 Y CB 0.067 38.538 38.460 0.017 0.000 1.002 224 Y HN 0.212 nan 8.280 nan 0.000 0.551 225 K N 0.499 120.699 120.400 -0.335 0.000 2.243 225 K HA 0.027 4.487 4.320 0.234 0.000 0.201 225 K C 1.539 178.101 176.600 -0.063 0.000 1.051 225 K CA 1.467 57.645 56.287 -0.182 0.000 0.970 225 K CB -0.291 32.043 32.500 -0.276 0.000 0.755 225 K HN 0.638 nan 8.250 nan 0.000 0.465 226 T N -2.829 111.690 114.554 -0.058 0.000 3.003 226 T HA 0.179 4.670 4.350 0.234 0.000 0.261 226 T C 0.261 174.964 174.700 0.006 0.000 1.003 226 T CA -0.405 61.681 62.100 -0.023 0.000 0.917 226 T CB 0.624 69.471 68.868 -0.035 0.000 1.084 226 T HN 0.044 nan 8.240 nan 0.000 0.522 227 E N 2.122 122.337 120.200 0.026 0.000 2.275 227 E HA 0.432 4.922 4.350 0.234 0.000 0.270 227 E C -3.056 173.587 176.600 0.071 0.000 0.882 227 E CA -2.628 53.798 56.400 0.043 0.000 0.758 227 E CB 2.344 32.069 29.700 0.042 0.000 1.195 227 E HN 0.000 nan 8.360 nan 0.000 0.419 228 P HA 0.034 nan 4.420 nan 0.000 0.280 228 P C 0.744 178.087 177.300 0.073 0.000 1.300 228 P CA -0.148 62.994 63.100 0.070 0.000 0.785 228 P CB 1.294 33.024 31.700 0.051 0.000 0.874 229 V N 4.274 124.240 119.914 0.086 0.000 2.332 229 V HA -0.214 4.046 4.120 0.234 0.000 0.248 229 V C 2.694 178.822 176.094 0.057 0.000 1.055 229 V CA 2.780 65.126 62.300 0.077 0.000 1.038 229 V CB -1.517 30.347 31.823 0.068 0.000 0.651 229 V HN 0.676 nan 8.190 nan 0.000 0.450 230 G N -0.721 108.105 108.800 0.043 0.000 2.422 230 G HA2 -0.238 3.863 3.960 0.234 0.000 0.218 230 G HA3 -0.238 3.863 3.960 0.234 0.000 0.218 230 G C 1.685 176.610 174.900 0.042 0.000 1.146 230 G CA 1.559 46.679 45.100 0.033 0.000 0.769 230 G HN 0.488 nan 8.290 nan 0.000 0.547 231 T N 0.692 115.273 114.554 0.044 0.000 2.812 231 T HA -0.050 4.441 4.350 0.234 0.000 0.264 231 T C 2.585 177.317 174.700 0.054 0.000 1.042 231 T CA 0.981 63.106 62.100 0.041 0.000 1.140 231 T CB -0.205 68.684 68.868 0.034 0.000 0.870 231 T HN 0.057 nan 8.240 nan 0.000 0.445 232 V N 1.938 121.894 119.914 0.070 0.000 2.282 232 V HA -0.179 4.081 4.120 0.234 0.000 0.249 232 V C 2.499 178.685 176.094 0.154 0.000 1.057 232 V CA 1.651 64.010 62.300 0.099 0.000 1.032 232 V CB -0.754 31.138 31.823 0.116 0.000 0.645 232 V HN 0.440 nan 8.190 nan 0.000 0.447 233 L N -0.480 120.836 121.223 0.155 0.000 2.027 233 L HA -0.178 4.303 4.340 0.234 0.000 0.206 233 L C 2.808 179.774 176.870 0.159 0.000 1.074 233 L CA 1.675 56.640 54.840 0.208 0.000 0.745 233 L CB -0.768 41.349 42.059 0.098 0.000 0.898 233 L HN 0.205 nan 8.230 nan 0.000 0.433 234 K N -0.512 119.938 120.400 0.084 0.000 2.057 234 K HA -0.185 4.276 4.320 0.234 0.000 0.207 234 K C 2.006 178.622 176.600 0.028 0.000 1.049 234 K CA 1.345 57.662 56.287 0.050 0.000 0.931 234 K CB -0.497 32.020 32.500 0.030 0.000 0.714 234 K HN 0.529 nan 8.250 nan 0.000 0.440 235 Q N -0.273 119.539 119.800 0.020 0.000 2.137 235 Q HA -0.022 4.459 4.340 0.234 0.000 0.198 235 Q C 1.984 177.939 176.000 -0.076 0.000 0.960 235 Q CA 1.341 57.133 55.803 -0.018 0.000 0.847 235 Q CB 0.107 28.840 28.738 -0.010 0.000 0.915 235 Q HN 0.586 nan 8.270 nan 0.000 0.448 236 E N -0.893 119.241 120.200 -0.111 0.000 2.415 236 E HA -0.000 4.490 4.350 0.234 0.000 0.197 236 E C -0.352 175.796 176.600 -0.755 0.000 1.007 236 E CA 0.272 56.439 56.400 -0.388 0.000 0.890 236 E CB 0.600 30.061 29.700 -0.399 0.000 0.891 236 E HN 0.274 nan 8.360 nan 0.000 0.496 237 Y N 0.358 120.647 120.300 -0.019 0.000 2.473 237 Y HA 0.206 4.897 4.550 0.235 0.000 0.345 237 Y C -1.863 174.020 175.900 -0.028 0.000 0.932 237 Y CA -1.991 56.090 58.100 -0.033 0.000 1.124 237 Y CB 0.818 39.263 38.460 -0.024 0.000 1.162 237 Y HN 0.031 nan 8.280 nan 0.000 0.629 238 P HA -0.181 nan 4.420 nan 0.000 0.218 238 P C 0.619 177.934 177.300 0.026 0.000 1.148 238 P CA 1.558 64.669 63.100 0.018 0.000 0.822 238 P CB 0.531 32.222 31.700 -0.016 0.000 0.784 239 E N -0.377 119.840 120.200 0.029 0.000 2.481 239 E HA 0.225 4.716 4.350 0.234 0.000 0.195 239 E C 1.025 177.646 176.600 0.035 0.000 1.047 239 E CA 0.271 56.685 56.400 0.024 0.000 0.867 239 E CB -0.181 29.528 29.700 0.014 0.000 0.858 239 E HN 0.255 nan 8.360 nan 0.000 0.513 240 G N 0.730 109.568 108.800 0.064 0.000 2.685 240 G HA2 -0.208 3.892 3.960 0.234 0.000 0.387 240 G HA3 -0.208 3.892 3.960 0.234 0.000 0.387 240 G C -0.326 174.590 174.900 0.027 0.000 1.324 240 G CA -0.500 44.626 45.100 0.043 0.000 0.878 240 G HN 0.360 nan 8.290 nan 0.000 0.527 241 V N -2.598 117.303 119.914 -0.022 0.000 2.581 241 V HA 0.763 5.024 4.120 0.234 0.000 0.303 241 V C 0.759 176.832 176.094 -0.034 0.000 1.041 241 V CA 0.192 62.458 62.300 -0.057 0.000 0.907 241 V CB 1.965 33.718 31.823 -0.118 0.000 0.994 241 V HN 0.730 nan 8.190 nan 0.000 0.442 242 D N 2.021 122.405 120.400 -0.027 0.000 2.213 242 D HA 0.097 4.878 4.640 0.234 0.000 0.205 242 D C 0.373 176.666 176.300 -0.011 0.000 0.961 242 D CA 1.321 55.312 54.000 -0.014 0.000 0.853 242 D CB 0.935 41.731 40.800 -0.007 0.000 0.967 242 D HN 0.454 nan 8.370 nan 0.000 0.496 243 V N 1.139 121.044 119.914 -0.014 0.000 2.808 243 V HA 0.292 4.553 4.120 0.234 0.000 0.308 243 V C -0.437 175.659 176.094 0.004 0.000 1.099 243 V CA -0.849 61.451 62.300 0.000 0.000 0.920 243 V CB 2.978 34.806 31.823 0.007 0.000 1.014 243 V HN -0.256 nan 8.190 nan 0.000 0.425 244 V N 3.938 123.863 119.914 0.019 0.000 2.487 244 V HA 0.377 4.637 4.120 0.234 0.000 0.298 244 V C -1.118 175.030 176.094 0.090 0.000 1.028 244 V CA -0.756 61.565 62.300 0.034 0.000 0.860 244 V CB 1.774 33.593 31.823 -0.008 0.000 0.991 244 V HN 0.813 nan 8.190 nan 0.000 0.427 245 Y N 3.779 124.071 120.300 -0.013 0.000 2.595 245 Y HA 0.423 5.113 4.550 0.233 0.000 0.347 245 Y C 0.421 176.341 175.900 0.032 0.000 1.025 245 Y CA -0.039 58.062 58.100 0.002 0.000 1.295 245 Y CB 0.497 38.946 38.460 -0.018 0.000 1.147 245 Y HN 0.616 nan 8.280 nan 0.000 0.515 246 E N 3.266 123.420 120.200 -0.076 0.000 2.092 246 E HA 0.236 4.726 4.350 0.234 0.000 0.271 246 E C -0.388 176.215 176.600 0.005 0.000 0.919 246 E CA -0.014 56.403 56.400 0.029 0.000 0.760 246 E CB 1.711 31.478 29.700 0.111 0.000 1.106 246 E HN 0.688 nan 8.360 nan 0.000 0.408 247 S N 2.036 117.754 115.700 0.031 0.000 2.523 247 S HA 0.070 4.681 4.470 0.234 0.000 0.217 247 S C 1.339 175.950 174.600 0.018 0.000 0.996 247 S CA -0.127 58.089 58.200 0.026 0.000 0.921 247 S CB 0.759 63.995 63.200 0.059 0.000 0.829 247 S HN 0.327 nan 8.310 nan 0.000 0.495 248 V N 0.542 120.477 119.914 0.036 0.000 2.908 248 V HA 0.376 4.637 4.120 0.234 0.000 0.240 248 V C 1.341 177.461 176.094 0.044 0.000 1.117 248 V CA 0.698 62.994 62.300 -0.007 0.000 1.133 248 V CB -0.736 31.058 31.823 -0.048 0.000 0.857 248 V HN 0.539 nan 8.190 nan 0.000 0.478 249 G N -0.283 108.595 108.800 0.130 0.000 2.693 249 G HA2 0.265 4.365 3.960 0.234 0.000 0.226 249 G HA3 0.265 4.365 3.960 0.234 0.000 0.226 249 G C 0.643 175.603 174.900 0.100 0.000 1.354 249 G CA -0.377 44.807 45.100 0.139 0.000 0.873 249 G HN 1.639 nan 8.290 nan 0.000 0.562 250 G N -0.909 107.920 108.800 0.049 0.000 2.634 250 G HA2 0.100 4.201 3.960 0.234 0.000 0.309 250 G HA3 0.100 4.201 3.960 0.234 0.000 0.309 250 G C 1.853 176.810 174.900 0.095 0.000 1.265 250 G CA 2.653 47.781 45.100 0.048 0.000 0.998 250 G HN 2.569 nan 8.290 nan 0.000 0.551 251 A N -1.765 121.084 122.820 0.048 0.000 2.019 251 A HA 0.110 4.570 4.320 0.234 0.000 0.219 251 A C 2.444 180.044 177.584 0.027 0.000 1.164 251 A CA 3.202 55.262 52.037 0.038 0.000 0.644 251 A CB -0.344 18.663 19.000 0.013 0.000 0.805 251 A HN 1.310 nan 8.150 nan 0.000 0.449 252 M N -1.570 118.035 119.600 0.010 0.000 2.200 252 M HA 0.029 4.650 4.480 0.234 0.000 0.265 252 M C 1.744 178.067 176.300 0.037 0.000 1.066 252 M CA 1.481 56.770 55.300 -0.017 0.000 1.127 252 M CB -0.684 31.874 32.600 -0.071 0.000 1.379 252 M HN 0.445 nan 8.290 nan 0.000 0.420 253 F N 0.951 120.882 119.950 -0.032 0.000 2.095 253 F HA -0.273 4.395 4.527 0.234 0.000 0.298 253 F C 1.713 177.503 175.800 -0.017 0.000 1.104 253 F CA 2.261 60.250 58.000 -0.017 0.000 1.232 253 F CB -0.576 38.416 39.000 -0.013 0.000 0.987 253 F HN 0.211 nan 8.300 nan 0.000 0.475 254 D N 0.763 121.195 120.400 0.053 0.000 2.104 254 D HA -0.198 4.582 4.640 0.234 0.000 0.194 254 D C 2.497 178.732 176.300 -0.107 0.000 0.994 254 D CA 1.700 55.679 54.000 -0.036 0.000 0.830 254 D CB -0.683 40.152 40.800 0.059 0.000 0.959 254 D HN 0.353 nan 8.370 nan 0.000 0.452 255 L N 0.713 121.895 121.223 -0.069 0.000 2.046 255 L HA -0.169 4.311 4.340 0.234 0.000 0.208 255 L C 2.599 179.407 176.870 -0.102 0.000 1.077 255 L CA 1.135 55.937 54.840 -0.063 0.000 0.747 255 L CB -0.531 41.506 42.059 -0.037 0.000 0.896 255 L HN -0.011 nan 8.230 nan 0.000 0.432 256 A N -0.074 122.655 122.820 -0.151 0.000 1.877 256 A HA -0.163 4.298 4.320 0.234 0.000 0.216 256 A C 2.349 179.802 177.584 -0.219 0.000 1.186 256 A CA 1.898 53.830 52.037 -0.175 0.000 0.620 256 A CB -0.887 17.997 19.000 -0.192 0.000 0.822 256 A HN 0.185 nan 8.150 nan 0.000 0.443 257 V N 0.807 120.514 119.914 -0.346 0.000 2.287 257 V HA -0.283 3.978 4.120 0.234 0.000 0.248 257 V C 2.184 178.187 176.094 -0.152 0.000 1.053 257 V CA 2.407 64.533 62.300 -0.291 0.000 1.027 257 V CB -0.888 30.718 31.823 -0.361 0.000 0.646 257 V HN 0.512 nan 8.190 nan 0.000 0.447 258 D N 0.311 120.638 120.400 -0.121 0.000 2.178 258 D HA -0.106 4.675 4.640 0.234 0.000 0.201 258 D C 2.008 178.279 176.300 -0.050 0.000 0.980 258 D CA 1.597 55.558 54.000 -0.066 0.000 0.842 258 D CB -0.189 40.584 40.800 -0.045 0.000 0.948 258 D HN 0.495 nan 8.370 nan 0.000 0.472 259 A N 0.111 122.896 122.820 -0.060 0.000 2.208 259 A HA 0.105 4.565 4.320 0.234 0.000 0.209 259 A C 1.092 178.653 177.584 -0.038 0.000 1.161 259 A CA -0.147 51.868 52.037 -0.036 0.000 0.782 259 A CB -0.254 18.722 19.000 -0.041 0.000 0.816 259 A HN 0.144 nan 8.150 nan 0.000 0.477 260 L N 0.965 122.155 121.223 -0.054 0.000 2.499 260 L HA 0.245 4.726 4.340 0.234 0.000 0.273 260 L C 1.058 177.914 176.870 -0.023 0.000 1.195 260 L CA -0.447 54.367 54.840 -0.043 0.000 0.882 260 L CB 0.452 42.480 42.059 -0.052 0.000 1.133 260 L HN 0.347 nan 8.230 nan 0.000 0.483 261 A N 3.100 125.911 122.820 -0.015 0.000 2.366 261 A HA 0.235 4.695 4.320 0.234 0.000 0.250 261 A C 0.476 178.057 177.584 -0.006 0.000 1.099 261 A CA -0.372 51.662 52.037 -0.005 0.000 0.794 261 A CB -0.006 18.993 19.000 -0.001 0.000 1.056 261 A HN 0.703 nan 8.150 nan 0.000 0.499 262 T N 1.784 116.336 114.554 -0.002 0.000 2.866 262 T HA 0.179 4.670 4.350 0.234 0.000 0.293 262 T C 0.612 175.312 174.700 0.000 0.000 1.005 262 T CA 1.132 63.232 62.100 -0.001 0.000 1.162 262 T CB -0.125 68.743 68.868 0.000 0.000 0.968 262 T HN 0.681 nan 8.240 nan 0.000 0.530 263 K N -0.170 120.230 120.400 0.001 0.000 3.407 263 K HA -0.153 4.308 4.320 0.234 0.000 0.312 263 K C 0.910 177.512 176.600 0.003 0.000 1.302 263 K CA 0.563 56.853 56.287 0.004 0.000 0.931 263 K CB -1.817 30.686 32.500 0.006 0.000 1.257 263 K HN 0.867 nan 8.250 nan 0.000 0.454 264 G N 0.967 109.766 108.800 -0.002 0.000 2.630 264 G HA2 0.215 4.315 3.960 0.234 0.000 0.236 264 G HA3 0.215 4.315 3.960 0.234 0.000 0.236 264 G C -0.301 174.599 174.900 -0.001 0.000 1.248 264 G CA -0.257 44.840 45.100 -0.006 0.000 0.844 264 G HN 0.221 nan 8.290 nan 0.000 0.588 265 R N 0.512 121.013 120.500 0.001 0.000 2.476 265 R HA 0.368 4.849 4.340 0.234 0.000 0.305 265 R C -0.952 175.355 176.300 0.011 0.000 0.965 265 R CA -0.747 55.361 56.100 0.014 0.000 0.867 265 R CB 2.211 32.526 30.300 0.024 0.000 1.176 265 R HN 0.416 nan 8.270 nan 0.000 0.447 266 L N 5.137 126.369 121.223 0.016 0.000 2.265 266 L HA 0.503 4.984 4.340 0.234 0.000 0.289 266 L C -0.826 176.084 176.870 0.067 0.000 1.033 266 L CA -0.680 54.172 54.840 0.019 0.000 0.814 266 L CB 0.800 42.839 42.059 -0.033 0.000 1.203 266 L HN 0.622 nan 8.230 nan 0.000 0.423 267 I N 5.800 126.402 120.570 0.054 0.000 2.312 267 I HA 0.142 4.453 4.170 0.234 0.000 0.291 267 I C -0.095 176.057 176.117 0.058 0.000 1.031 267 I CA -0.580 60.752 61.300 0.053 0.000 1.293 267 I CB 1.447 39.442 38.000 -0.008 0.000 1.403 267 I HN 0.271 nan 8.210 nan 0.000 0.484 268 V N 7.801 127.800 119.914 0.140 0.000 2.352 268 V HA 0.080 4.341 4.120 0.234 0.000 0.253 268 V C 1.294 177.479 176.094 0.152 0.000 1.083 268 V CA 0.014 62.422 62.300 0.179 0.000 0.993 268 V CB 0.359 32.322 31.823 0.234 0.000 1.111 268 V HN 0.643 nan 8.190 nan 0.000 0.490 269 I N 2.837 123.418 120.570 0.018 0.000 2.480 269 I HA 0.263 4.573 4.170 0.234 0.000 0.251 269 I C 1.203 177.374 176.117 0.090 0.000 1.124 269 I CA 1.209 62.495 61.300 -0.023 0.000 1.444 269 I CB -0.395 37.345 38.000 -0.434 0.000 1.098 269 I HN 0.713 nan 8.210 nan 0.000 0.428 270 G N 0.624 109.483 108.800 0.098 0.000 2.430 270 G HA2 0.449 4.549 3.960 0.234 0.000 0.300 270 G HA3 0.449 4.549 3.960 0.234 0.000 0.300 270 G C -1.694 173.281 174.900 0.124 0.000 1.330 270 G CA -0.480 44.660 45.100 0.067 0.000 0.813 270 G HN 0.047 nan 8.290 nan 0.000 0.487 271 F N -0.692 119.281 119.950 0.039 0.000 2.824 271 F HA 0.469 5.139 4.527 0.237 0.000 0.368 271 F C 0.661 176.111 175.800 -0.583 0.000 1.398 271 F CA -0.946 56.966 58.000 -0.146 0.000 1.142 271 F CB -0.001 38.965 39.000 -0.057 0.000 1.997 271 F HN 0.461 nan 8.300 nan 0.000 0.598 272 I N 1.036 121.208 120.570 -0.663 0.000 2.454 272 I HA -0.232 4.079 4.170 0.234 0.000 0.254 272 I C 2.220 178.094 176.117 -0.404 0.000 1.156 272 I CA 1.906 62.645 61.300 -0.935 0.000 1.433 272 I CB 0.243 38.002 38.000 -0.402 0.000 1.082 272 I HN 0.663 nan 8.210 nan 0.000 0.432 273 S N -0.222 115.377 115.700 -0.169 0.000 2.500 273 S HA -0.054 4.556 4.470 0.234 0.000 0.239 273 S C 1.789 176.413 174.600 0.040 0.000 0.989 273 S CA 0.845 59.034 58.200 -0.019 0.000 0.951 273 S CB -0.526 62.673 63.200 -0.001 0.000 0.759 273 S HN 0.548 nan 8.310 nan 0.000 0.523 274 G N -0.775 108.055 108.800 0.051 0.000 2.833 274 G HA2 0.170 4.271 3.960 0.234 0.000 0.210 274 G HA3 0.170 4.271 3.960 0.234 0.000 0.210 274 G C 0.926 176.005 174.900 0.299 0.000 1.139 274 G CA -0.113 45.105 45.100 0.197 0.000 0.771 274 G HN 0.477 nan 8.290 nan 0.000 0.535 275 Y N 1.378 121.800 120.300 0.202 0.000 2.293 275 Y HA -0.046 4.644 4.550 0.233 0.000 0.291 275 Y C 2.820 178.758 175.900 0.064 0.000 1.137 275 Y CA 0.469 58.656 58.100 0.145 0.000 1.202 275 Y CB -0.566 37.997 38.460 0.173 0.000 0.990 275 Y HN 0.305 nan 8.280 nan 0.000 0.537 276 Q N -0.059 119.845 119.800 0.174 0.000 2.369 276 Q HA -0.040 4.440 4.340 0.234 0.000 0.206 276 Q C 1.010 177.055 176.000 0.076 0.000 0.963 276 Q CA 0.930 56.760 55.803 0.044 0.000 0.894 276 Q CB -0.250 28.483 28.738 -0.009 0.000 0.965 276 Q HN 0.470 nan 8.270 nan 0.000 0.475 277 T N -2.013 112.609 114.554 0.114 0.000 2.828 277 T HA 0.108 4.598 4.350 0.234 0.000 0.290 277 T C -1.968 172.785 174.700 0.089 0.000 1.019 277 T CA -1.656 60.500 62.100 0.093 0.000 1.031 277 T CB 0.821 69.748 68.868 0.098 0.000 1.001 277 T HN -0.202 nan 8.240 nan 0.000 0.531 278 P HA -0.085 nan 4.420 nan 0.000 0.215 278 P C 1.770 179.109 177.300 0.065 0.000 1.153 278 P CA 1.669 64.803 63.100 0.058 0.000 0.853 278 P CB -0.265 31.461 31.700 0.042 0.000 0.788 279 T N -5.686 108.912 114.554 0.072 0.000 3.054 279 T HA 0.254 4.744 4.350 0.234 0.000 0.259 279 T C 1.634 176.409 174.700 0.125 0.000 1.092 279 T CA 0.807 62.954 62.100 0.077 0.000 1.121 279 T CB -0.820 68.082 68.868 0.057 0.000 0.912 279 T HN 0.243 nan 8.240 nan 0.000 0.489 280 G N 1.132 110.033 108.800 0.169 0.000 2.176 280 G HA2 -0.194 3.907 3.960 0.234 0.000 0.253 280 G HA3 -0.194 3.907 3.960 0.234 0.000 0.253 280 G C -0.088 175.063 174.900 0.419 0.000 0.979 280 G CA 0.209 45.481 45.100 0.286 0.000 0.641 280 G HN 0.648 nan 8.290 nan 0.000 0.530 281 L N 0.664 122.034 121.223 0.244 0.000 2.379 281 L HA 0.725 5.206 4.340 0.234 0.000 0.269 281 L C 0.709 177.636 176.870 0.096 0.000 1.084 281 L CA -0.590 54.334 54.840 0.140 0.000 0.802 281 L CB 1.873 43.920 42.059 -0.018 0.000 1.175 281 L HN 0.126 nan 8.230 nan 0.000 0.448 282 S N 1.574 117.276 115.700 0.003 0.000 2.449 282 S HA 0.534 5.144 4.470 0.234 0.000 0.310 282 S C -2.401 172.158 174.600 -0.069 0.000 1.096 282 S CA -1.442 56.758 58.200 0.001 0.000 1.095 282 S CB 1.025 64.247 63.200 0.037 0.000 1.007 282 S HN 0.282 nan 8.310 nan 0.000 0.474 283 P HA 0.179 nan 4.420 nan 0.000 0.265 283 P C -0.913 176.369 177.300 -0.031 0.000 1.193 283 P CA -0.245 62.834 63.100 -0.036 0.000 0.765 283 P CB 0.388 32.084 31.700 -0.007 0.000 0.823 284 V N -0.130 119.761 119.914 -0.039 0.000 2.962 284 V HA 0.487 4.747 4.120 0.234 0.000 0.313 284 V C -0.147 175.966 176.094 0.032 0.000 1.099 284 V CA -1.064 61.243 62.300 0.012 0.000 0.971 284 V CB 2.467 34.269 31.823 -0.036 0.000 1.028 284 V HN 0.242 nan 8.190 nan 0.000 0.430 285 K N 2.262 122.703 120.400 0.069 0.000 2.333 285 K HA 0.600 5.060 4.320 0.234 0.000 0.241 285 K C 0.597 177.243 176.600 0.077 0.000 1.193 285 K CA 0.357 56.677 56.287 0.055 0.000 1.142 285 K CB 0.918 33.445 32.500 0.045 0.000 1.731 285 K HN 0.910 nan 8.250 nan 0.000 0.344 286 A N 1.023 123.888 122.820 0.074 0.000 2.430 286 A HA 0.156 4.616 4.320 0.234 0.000 0.243 286 A C 1.827 179.446 177.584 0.058 0.000 1.254 286 A CA 0.080 52.179 52.037 0.102 0.000 0.914 286 A CB 0.148 19.214 19.000 0.110 0.000 0.998 286 A HN 0.638 nan 8.150 nan 0.000 0.515 287 G N 0.528 109.350 108.800 0.035 0.000 2.462 287 G HA2 -0.188 3.913 3.960 0.234 0.000 0.220 287 G HA3 -0.188 3.913 3.960 0.234 0.000 0.220 287 G C 1.369 176.283 174.900 0.024 0.000 1.121 287 G CA 1.826 46.940 45.100 0.023 0.000 0.758 287 G HN 0.760 nan 8.290 nan 0.000 0.559 288 T N -1.778 112.793 114.554 0.028 0.000 3.176 288 T HA 0.304 4.794 4.350 0.234 0.000 0.263 288 T C 1.891 176.607 174.700 0.027 0.000 1.021 288 T CA 0.039 62.153 62.100 0.023 0.000 0.905 288 T CB 0.305 69.183 68.868 0.017 0.000 1.057 288 T HN 0.023 nan 8.240 nan 0.000 0.558 289 L N 2.162 123.411 121.223 0.043 0.000 2.042 289 L HA 0.169 4.649 4.340 0.234 0.000 0.210 289 L C -0.937 175.955 176.870 0.037 0.000 1.076 289 L CA 1.857 56.728 54.840 0.052 0.000 0.749 289 L CB -1.053 41.066 42.059 0.101 0.000 0.893 289 L HN 0.138 nan 8.230 nan 0.000 0.432 290 P HA -0.138 nan 4.420 nan 0.000 0.215 290 P C 1.567 178.878 177.300 0.018 0.000 1.153 290 P CA 1.943 65.058 63.100 0.026 0.000 0.853 290 P CB -0.188 31.525 31.700 0.021 0.000 0.788 291 A N 0.056 122.885 122.820 0.015 0.000 1.902 291 A HA -0.230 4.231 4.320 0.234 0.000 0.217 291 A C 2.101 179.689 177.584 0.007 0.000 1.181 291 A CA 1.789 53.832 52.037 0.010 0.000 0.623 291 A CB -1.076 17.929 19.000 0.009 0.000 0.818 291 A HN 0.128 nan 8.150 nan 0.000 0.443 292 K N -0.439 119.964 120.400 0.006 0.000 2.057 292 K HA -0.051 4.410 4.320 0.234 0.000 0.207 292 K C 1.851 178.449 176.600 -0.003 0.000 1.049 292 K CA 1.406 57.692 56.287 -0.003 0.000 0.931 292 K CB -0.358 32.136 32.500 -0.011 0.000 0.714 292 K HN 0.477 nan 8.250 nan 0.000 0.440 293 L N 0.758 121.983 121.223 0.004 0.000 2.072 293 L HA -0.117 4.364 4.340 0.234 0.000 0.205 293 L C 2.458 179.333 176.870 0.008 0.000 1.079 293 L CA 0.591 55.435 54.840 0.006 0.000 0.752 293 L CB -0.349 41.721 42.059 0.018 0.000 0.906 293 L HN 0.206 nan 8.230 nan 0.000 0.436 294 L N 0.095 121.324 121.223 0.009 0.000 2.012 294 L HA -0.272 4.208 4.340 0.234 0.000 0.210 294 L C 2.956 179.830 176.870 0.005 0.000 1.073 294 L CA 1.592 56.437 54.840 0.009 0.000 0.748 294 L CB -0.238 41.827 42.059 0.009 0.000 0.891 294 L HN 0.041 nan 8.230 nan 0.000 0.431 295 K N 0.004 120.406 120.400 0.004 0.000 2.209 295 K HA -0.156 4.305 4.320 0.234 0.000 0.204 295 K C 1.851 178.452 176.600 0.000 0.000 1.048 295 K CA 1.734 58.022 56.287 0.002 0.000 0.940 295 K CB -0.280 32.220 32.500 0.000 0.000 0.729 295 K HN 0.543 nan 8.250 nan 0.000 0.451 296 K N -0.353 120.046 120.400 -0.001 0.000 2.358 296 K HA 0.214 4.675 4.320 0.234 0.000 0.197 296 K C 0.279 176.879 176.600 0.001 0.000 1.025 296 K CA 0.510 56.795 56.287 -0.002 0.000 1.104 296 K CB 0.609 33.104 32.500 -0.008 0.000 0.855 296 K HN 0.162 nan 8.250 nan 0.000 0.531 297 S N 0.739 116.441 115.700 0.004 0.000 3.549 297 S HA -0.226 4.385 4.470 0.234 0.000 0.366 297 S C -0.006 174.599 174.600 0.008 0.000 1.012 297 S CA 0.574 58.779 58.200 0.007 0.000 1.141 297 S CB -1.393 61.811 63.200 0.007 0.000 0.910 297 S HN 0.556 nan 8.310 nan 0.000 0.471 298 A N 0.901 123.725 122.820 0.006 0.000 2.288 298 A HA 0.907 5.367 4.320 0.234 0.000 0.328 298 A C 0.371 177.964 177.584 0.014 0.000 1.123 298 A CA 0.056 52.096 52.037 0.005 0.000 0.861 298 A CB 1.353 20.348 19.000 -0.008 0.000 1.272 298 A HN 1.110 nan 8.150 nan 0.000 0.490 299 S N -1.091 114.620 115.700 0.019 0.000 2.599 299 S HA 0.718 5.329 4.470 0.234 0.000 0.287 299 S C -1.179 173.449 174.600 0.046 0.000 1.105 299 S CA -0.650 57.571 58.200 0.036 0.000 0.899 299 S CB 1.443 64.669 63.200 0.044 0.000 1.100 299 S HN 0.900 nan 8.310 nan 0.000 0.482 300 V N 2.175 122.134 119.914 0.075 0.000 2.378 300 V HA 0.619 4.880 4.120 0.234 0.000 0.288 300 V C -0.691 175.476 176.094 0.122 0.000 1.016 300 V CA -0.335 62.035 62.300 0.117 0.000 0.840 300 V CB 1.205 33.136 31.823 0.180 0.000 0.994 300 V HN 0.968 nan 8.190 nan 0.000 0.431 301 Q N 3.756 123.634 119.800 0.130 0.000 2.325 301 Q HA 0.687 5.167 4.340 0.234 0.000 0.270 301 Q C -0.038 176.067 176.000 0.176 0.000 1.020 301 Q CA -0.099 55.788 55.803 0.140 0.000 0.785 301 Q CB 1.874 30.689 28.738 0.127 0.000 1.259 301 Q HN 0.843 nan 8.270 nan 0.000 0.452 302 G N 2.391 111.305 108.800 0.190 0.000 2.537 302 G HA2 0.479 4.579 3.960 0.234 0.000 0.273 302 G HA3 0.479 4.579 3.960 0.234 0.000 0.273 302 G C -1.537 173.555 174.900 0.320 0.000 1.189 302 G CA -0.330 44.908 45.100 0.229 0.000 0.881 302 G HN 0.579 nan 8.290 nan 0.000 0.535 303 F N 1.003 121.060 119.950 0.179 0.000 2.585 303 F HA 0.621 5.286 4.527 0.231 0.000 0.319 303 F C -1.914 174.062 175.800 0.294 0.000 1.165 303 F CA -1.586 56.530 58.000 0.194 0.000 0.949 303 F CB 1.879 40.898 39.000 0.031 0.000 1.218 303 F HN 0.353 nan 8.300 nan 0.000 0.453 304 F N 7.956 127.551 119.950 -0.591 0.000 2.460 304 F HA 0.371 5.042 4.527 0.239 0.000 0.341 304 F C 0.216 175.541 175.800 -0.792 0.000 1.130 304 F CA -1.028 56.651 58.000 -0.534 0.000 0.962 304 F CB 1.549 40.318 39.000 -0.384 0.000 1.171 304 F HN 0.531 nan 8.300 nan 0.000 0.436 305 L N 4.787 125.460 121.223 -0.917 0.000 2.051 305 L HA -0.270 4.211 4.340 0.234 0.000 0.214 305 L C 1.613 178.206 176.870 -0.462 0.000 1.076 305 L CA 2.001 56.536 54.840 -0.509 0.000 0.758 305 L CB -0.732 41.192 42.059 -0.225 0.000 0.890 305 L HN 0.640 nan 8.230 nan 0.000 0.433 306 N N -1.174 116.991 118.700 -0.892 0.000 2.512 306 N HA -0.107 4.774 4.740 0.234 0.000 0.183 306 N C 1.343 176.715 175.510 -0.229 0.000 1.073 306 N CA 0.927 53.645 53.050 -0.553 0.000 0.911 306 N CB -0.385 37.739 38.487 -0.605 0.000 0.964 306 N HN 0.654 nan 8.380 nan 0.000 0.447 307 H N -2.150 116.854 119.070 -0.111 0.000 2.539 307 H HA 0.106 4.804 4.556 0.235 0.000 0.267 307 H C 0.085 175.206 175.328 -0.345 0.000 0.982 307 H CA 0.333 56.292 56.048 -0.149 0.000 1.146 307 H CB 0.246 29.926 29.762 -0.137 0.000 1.382 307 H HN 0.229 nan 8.280 nan 0.000 0.577 308 Y N -0.064 120.249 120.300 0.020 0.000 2.716 308 Y HA 0.169 4.859 4.550 0.233 0.000 0.260 308 Y C 1.069 177.029 175.900 0.100 0.000 1.141 308 Y CA -0.227 57.928 58.100 0.092 0.000 1.168 308 Y CB 0.419 38.989 38.460 0.184 0.000 1.189 308 Y HN 0.128 nan 8.280 nan 0.000 0.549 309 L N -0.349 120.953 121.223 0.132 0.000 2.191 309 L HA -0.203 4.278 4.340 0.234 0.000 0.212 309 L C 2.407 179.349 176.870 0.121 0.000 1.103 309 L CA 1.609 56.507 54.840 0.097 0.000 0.769 309 L CB -0.387 41.660 42.059 -0.021 0.000 0.908 309 L HN 0.396 nan 8.230 nan 0.000 0.438 310 S N -0.620 115.141 115.700 0.100 0.000 2.469 310 S HA -0.128 4.483 4.470 0.234 0.000 0.238 310 S C 1.709 176.382 174.600 0.120 0.000 0.998 310 S CA 0.721 58.974 58.200 0.089 0.000 0.957 310 S CB -0.136 63.101 63.200 0.062 0.000 0.764 310 S HN 0.340 nan 8.310 nan 0.000 0.514 311 K N -0.161 120.346 120.400 0.178 0.000 2.374 311 K HA 0.221 4.682 4.320 0.234 0.000 0.196 311 K C 1.214 177.882 176.600 0.114 0.000 1.023 311 K CA 0.101 56.487 56.287 0.165 0.000 1.103 311 K CB -0.402 32.247 32.500 0.248 0.000 0.848 311 K HN 0.602 nan 8.250 nan 0.000 0.528 312 Y N 2.452 122.760 120.300 0.013 0.000 2.184 312 Y HA -0.178 4.504 4.550 0.221 0.000 0.290 312 Y C 2.324 178.158 175.900 -0.110 0.000 1.129 312 Y CA 1.665 59.741 58.100 -0.039 0.000 1.144 312 Y CB 0.241 38.684 38.460 -0.027 0.000 0.995 312 Y HN 0.068 nan 8.280 nan 0.000 0.513 313 Q N -0.226 119.657 119.800 0.139 0.000 2.096 313 Q HA -0.229 4.251 4.340 0.234 0.000 0.204 313 Q C 2.470 178.349 176.000 -0.202 0.000 0.982 313 Q CA 1.470 57.280 55.803 0.013 0.000 0.850 313 Q CB -0.362 28.406 28.738 0.051 0.000 0.901 313 Q HN 0.629 nan 8.270 nan 0.000 0.422 314 A N 0.970 123.646 122.820 -0.240 0.000 1.898 314 A HA -0.092 4.369 4.320 0.234 0.000 0.216 314 A C 2.292 179.335 177.584 -0.900 0.000 1.181 314 A CA 1.511 53.266 52.037 -0.470 0.000 0.620 314 A CB -0.708 18.133 19.000 -0.264 0.000 0.819 314 A HN 0.401 nan 8.150 nan 0.000 0.442 315 A N -1.007 121.389 122.820 -0.706 0.000 1.877 315 A HA -0.143 4.318 4.320 0.234 0.000 0.216 315 A C 2.173 179.219 177.584 -0.897 0.000 1.186 315 A CA 2.319 53.719 52.037 -1.061 0.000 0.620 315 A CB -0.516 18.043 19.000 -0.736 0.000 0.822 315 A HN 0.496 nan 8.150 nan 0.000 0.443 316 M N 0.024 119.204 119.600 -0.700 0.000 2.117 316 M HA -0.096 4.525 4.480 0.234 0.000 0.262 316 M C 2.346 178.430 176.300 -0.361 0.000 1.065 316 M CA 2.103 57.087 55.300 -0.527 0.000 1.114 316 M CB -0.746 31.570 32.600 -0.473 0.000 1.361 316 M HN 0.437 nan 8.290 nan 0.000 0.408 317 S N -0.865 114.629 115.700 -0.344 0.000 2.359 317 S HA -0.218 4.392 4.470 0.234 0.000 0.224 317 S C 1.877 176.419 174.600 -0.096 0.000 1.035 317 S CA 1.892 59.974 58.200 -0.197 0.000 1.018 317 S CB -0.551 62.554 63.200 -0.158 0.000 0.876 317 S HN 0.750 nan 8.310 nan 0.000 0.448 318 H N 0.342 119.273 119.070 -0.232 0.000 2.353 318 H HA 0.015 4.712 4.556 0.234 0.000 0.300 318 H C 2.213 177.450 175.328 -0.153 0.000 1.090 318 H CA 1.459 57.402 56.048 -0.175 0.000 1.327 318 H CB -0.155 29.494 29.762 -0.188 0.000 1.383 318 H HN 0.305 nan 8.280 nan 0.000 0.508 319 L N 0.420 121.555 121.223 -0.146 0.000 2.056 319 L HA -0.176 4.304 4.340 0.234 0.000 0.207 319 L C 2.545 179.382 176.870 -0.055 0.000 1.078 319 L CA 0.667 55.435 54.840 -0.120 0.000 0.749 319 L CB -0.259 41.640 42.059 -0.267 0.000 0.901 319 L HN 0.317 nan 8.230 nan 0.000 0.433 320 L N -0.434 120.738 121.223 -0.085 0.000 2.017 320 L HA -0.216 4.265 4.340 0.234 0.000 0.208 320 L C 2.823 179.684 176.870 -0.015 0.000 1.073 320 L CA 1.416 56.223 54.840 -0.056 0.000 0.745 320 L CB -0.378 41.610 42.059 -0.119 0.000 0.894 320 L HN 0.357 nan 8.230 nan 0.000 0.432 321 E N -0.315 119.880 120.200 -0.009 0.000 2.058 321 E HA -0.276 4.214 4.350 0.234 0.000 0.194 321 E C 2.148 178.767 176.600 0.032 0.000 0.997 321 E CA 1.573 57.980 56.400 0.011 0.000 0.801 321 E CB -0.255 29.457 29.700 0.020 0.000 0.746 321 E HN 0.555 nan 8.360 nan 0.000 0.450 322 M N -0.056 119.569 119.600 0.042 0.000 2.175 322 M HA -0.146 4.475 4.480 0.234 0.000 0.264 322 M C 2.742 179.087 176.300 0.076 0.000 1.063 322 M CA 1.011 56.345 55.300 0.056 0.000 1.119 322 M CB -0.411 32.231 32.600 0.070 0.000 1.377 322 M HN 0.225 nan 8.290 nan 0.000 0.415 323 C N 0.275 119.633 119.300 0.096 0.000 2.453 323 C HA -0.087 4.514 4.460 0.234 0.000 0.277 323 C C 2.664 177.746 174.990 0.152 0.000 1.262 323 C CA 0.852 59.955 59.018 0.140 0.000 1.718 323 C CB -0.703 27.155 27.740 0.196 0.000 2.031 323 C HN 0.375 nan 8.230 nan 0.000 0.480 324 V N 2.020 122.027 119.914 0.155 0.000 2.407 324 V HA -0.129 4.132 4.120 0.234 0.000 0.248 324 V C 2.717 178.863 176.094 0.087 0.000 1.055 324 V CA 2.384 64.772 62.300 0.146 0.000 1.049 324 V CB -0.930 30.944 31.823 0.084 0.000 0.662 324 V HN 0.830 nan 8.190 nan 0.000 0.455 325 S N 0.058 115.795 115.700 0.061 0.000 2.607 325 S HA 0.201 4.812 4.470 0.234 0.000 0.224 325 S C 1.636 176.259 174.600 0.038 0.000 0.969 325 S CA 0.737 58.962 58.200 0.042 0.000 0.927 325 S CB 0.174 63.391 63.200 0.029 0.000 0.772 325 S HN 1.245 nan 8.310 nan 0.000 0.533 326 G N 1.147 109.976 108.800 0.048 0.000 2.136 326 G HA2 -0.201 3.900 3.960 0.234 0.000 0.242 326 G HA3 -0.201 3.900 3.960 0.234 0.000 0.242 326 G C 0.216 175.133 174.900 0.028 0.000 0.989 326 G CA 0.307 45.429 45.100 0.035 0.000 0.682 326 G HN 0.555 nan 8.290 nan 0.000 0.522 327 D N -0.766 119.655 120.400 0.036 0.000 2.349 327 D HA 0.252 5.033 4.640 0.234 0.000 0.214 327 D C 0.468 176.791 176.300 0.039 0.000 1.063 327 D CA 0.320 54.337 54.000 0.028 0.000 0.847 327 D CB 0.714 41.529 40.800 0.026 0.000 0.933 327 D HN 0.384 nan 8.370 nan 0.000 0.513 328 L N 0.952 122.212 121.223 0.061 0.000 2.476 328 L HA 0.246 4.727 4.340 0.234 0.000 0.269 328 L C -0.950 175.971 176.870 0.084 0.000 0.965 328 L CA -0.763 54.132 54.840 0.093 0.000 0.845 328 L CB 2.184 44.339 42.059 0.161 0.000 1.259 328 L HN -0.356 nan 8.230 nan 0.000 0.403 329 V N 4.200 124.132 119.914 0.030 0.000 2.479 329 V HA 0.093 4.354 4.120 0.234 0.000 0.281 329 V C -0.038 176.067 176.094 0.019 0.000 1.031 329 V CA -0.022 62.282 62.300 0.008 0.000 1.038 329 V CB 0.697 32.490 31.823 -0.050 0.000 0.981 329 V HN 0.880 nan 8.190 nan 0.000 0.478 330 C N 4.967 124.307 119.300 0.065 0.000 2.566 330 C HA 0.368 4.968 4.460 0.234 0.000 0.300 330 C C 0.498 175.508 174.990 0.032 0.000 1.147 330 C CA -0.908 58.178 59.018 0.114 0.000 1.644 330 C CB -0.858 26.994 27.740 0.187 0.000 1.691 330 C HN 0.922 nan 8.230 nan 0.000 0.440 331 E N 1.436 121.633 120.200 -0.005 0.000 2.316 331 E HA 0.391 4.882 4.350 0.234 0.000 0.275 331 E C -0.627 175.938 176.600 -0.058 0.000 1.029 331 E CA 0.191 56.575 56.400 -0.026 0.000 0.871 331 E CB 0.661 30.333 29.700 -0.047 0.000 1.022 331 E HN 0.437 nan 8.360 nan 0.000 0.418 332 V N 4.907 124.776 119.914 -0.075 0.000 2.459 332 V HA 0.231 4.492 4.120 0.234 0.000 0.295 332 V C -0.558 175.496 176.094 -0.068 0.000 1.029 332 V CA -0.781 61.479 62.300 -0.067 0.000 0.874 332 V CB 1.841 33.598 31.823 -0.110 0.000 0.985 332 V HN 0.690 nan 8.190 nan 0.000 0.438 333 D N 4.229 124.619 120.400 -0.016 0.000 2.454 333 D HA 0.333 5.114 4.640 0.234 0.000 0.225 333 D C 0.292 176.629 176.300 0.062 0.000 1.081 333 D CA -0.160 53.849 54.000 0.016 0.000 0.864 333 D CB 1.547 42.411 40.800 0.107 0.000 1.040 333 D HN 0.432 nan 8.370 nan 0.000 0.517 334 L N 2.489 123.687 121.223 -0.042 0.000 2.653 334 L HA 0.227 4.708 4.340 0.234 0.000 0.232 334 L C 1.643 178.222 176.870 -0.485 0.000 1.169 334 L CA 0.202 55.014 54.840 -0.047 0.000 0.951 334 L CB 0.148 42.189 42.059 -0.030 0.000 1.181 334 L HN 0.717 nan 8.230 nan 0.000 0.460 335 G N -0.629 107.697 108.800 -0.790 0.000 2.148 335 G HA2 -0.300 3.801 3.960 0.234 0.000 0.254 335 G HA3 -0.300 3.801 3.960 0.234 0.000 0.254 335 G C 0.654 175.058 174.900 -0.826 0.000 0.981 335 G CA 0.413 44.576 45.100 -1.561 0.000 0.670 335 G HN 0.369 nan 8.290 nan 0.000 0.528 336 D N -0.125 120.002 120.400 -0.455 0.000 2.311 336 D HA -0.029 4.752 4.640 0.234 0.000 0.212 336 D C 2.222 178.394 176.300 -0.213 0.000 0.972 336 D CA 1.036 54.871 54.000 -0.275 0.000 0.887 336 D CB 0.081 40.778 40.800 -0.172 0.000 0.915 336 D HN 0.577 nan 8.370 nan 0.000 0.497 337 L N 0.082 121.181 121.223 -0.206 0.000 3.014 337 L HA 0.119 4.599 4.340 0.234 0.000 0.263 337 L C 0.951 177.770 176.870 -0.085 0.000 1.207 337 L CA -0.277 54.498 54.840 -0.108 0.000 1.017 337 L CB 0.503 42.534 42.059 -0.047 0.000 1.360 337 L HN -0.157 nan 8.230 nan 0.000 0.560 338 S N -1.038 114.521 115.700 -0.235 0.000 2.655 338 S HA 0.378 4.989 4.470 0.234 0.000 0.265 338 S C -1.542 173.012 174.600 -0.077 0.000 1.240 338 S CA -0.889 57.205 58.200 -0.176 0.000 0.986 338 S CB 0.749 63.604 63.200 -0.576 0.000 0.985 338 S HN -0.125 nan 8.310 nan 0.000 0.562 339 P HA -0.039 nan 4.420 nan 0.000 0.215 339 P C 0.723 178.016 177.300 -0.011 0.000 1.157 339 P CA 1.272 64.383 63.100 0.018 0.000 0.868 339 P CB -0.031 31.705 31.700 0.060 0.000 0.788 340 E N -0.675 119.517 120.200 -0.014 0.000 2.463 340 E HA 0.300 4.791 4.350 0.234 0.000 0.193 340 E C 0.977 177.537 176.600 -0.068 0.000 1.041 340 E CA 0.189 56.579 56.400 -0.017 0.000 0.879 340 E CB -0.076 29.639 29.700 0.025 0.000 0.997 340 E HN 0.162 nan 8.360 nan 0.000 0.478 341 G N 2.629 111.342 108.800 -0.145 0.000 2.642 341 G HA2 -0.340 3.761 3.960 0.234 0.000 0.231 341 G HA3 -0.340 3.761 3.960 0.234 0.000 0.231 341 G C -0.268 174.435 174.900 -0.329 0.000 1.338 341 G CA -0.335 44.639 45.100 -0.210 0.000 0.883 341 G HN 0.340 nan 8.290 nan 0.000 0.570 342 R N -0.643 119.690 120.500 -0.279 0.000 2.523 342 R HA 0.132 4.613 4.340 0.234 0.000 0.281 342 R C 0.017 176.202 176.300 -0.192 0.000 0.969 342 R CA 0.113 56.028 56.100 -0.307 0.000 1.093 342 R CB -0.301 29.910 30.300 -0.148 0.000 0.917 342 R HN 0.326 nan 8.270 nan 0.000 0.408 343 F N 3.638 123.533 119.950 -0.092 0.000 2.613 343 F HA 0.106 4.771 4.527 0.230 0.000 0.341 343 F C 0.434 176.205 175.800 -0.049 0.000 1.288 343 F CA 0.189 58.140 58.000 -0.083 0.000 1.103 343 F CB 0.126 39.066 39.000 -0.100 0.000 1.423 343 F HN 0.289 nan 8.300 nan 0.000 0.651 344 T N 1.714 116.338 114.554 0.116 0.000 2.779 344 T HA 0.685 5.176 4.350 0.234 0.000 0.280 344 T C 0.259 174.983 174.700 0.039 0.000 0.987 344 T CA -0.317 61.816 62.100 0.055 0.000 0.966 344 T CB 1.361 70.242 68.868 0.022 0.000 0.933 344 T HN 0.947 nan 8.240 nan 0.000 0.442 345 G N 1.646 110.453 108.800 0.011 0.000 2.690 345 G HA2 -0.139 3.961 3.960 0.234 0.000 0.686 345 G HA3 -0.139 3.961 3.960 0.234 0.000 0.686 345 G C 0.481 175.366 174.900 -0.025 0.000 1.277 345 G CA -0.697 44.403 45.100 0.000 0.000 0.799 345 G HN 0.704 nan 8.290 nan 0.000 0.613 346 L N 0.743 121.948 121.223 -0.031 0.000 2.079 346 L HA -0.114 4.367 4.340 0.234 0.000 0.210 346 L C 3.219 180.059 176.870 -0.049 0.000 1.081 346 L CA 2.521 57.314 54.840 -0.078 0.000 0.752 346 L CB -0.689 41.351 42.059 -0.032 0.000 0.896 346 L HN 0.991 nan 8.230 nan 0.000 0.433 347 E N -0.757 119.483 120.200 0.066 0.000 2.267 347 E HA -0.202 4.288 4.350 0.234 0.000 0.197 347 E C 1.988 178.706 176.600 0.198 0.000 0.998 347 E CA 1.076 57.598 56.400 0.203 0.000 0.830 347 E CB -1.035 28.757 29.700 0.153 0.000 0.751 347 E HN 0.742 nan 8.360 nan 0.000 0.491 348 S N 0.015 115.750 115.700 0.059 0.000 2.522 348 S HA 0.089 4.699 4.470 0.234 0.000 0.227 348 S C 1.987 176.493 174.600 -0.157 0.000 0.986 348 S CA 0.638 58.861 58.200 0.038 0.000 0.929 348 S CB -0.696 62.566 63.200 0.103 0.000 0.769 348 S HN 0.509 nan 8.310 nan 0.000 0.529 349 I N 0.594 120.988 120.570 -0.293 0.000 2.264 349 I HA -0.162 4.149 4.170 0.234 0.000 0.248 349 I C 1.985 177.814 176.117 -0.479 0.000 1.111 349 I CA 1.441 62.404 61.300 -0.561 0.000 1.382 349 I CB -0.503 36.990 38.000 -0.845 0.000 1.060 349 I HN 0.232 nan 8.210 nan 0.000 0.418 350 F N 1.048 120.940 119.950 -0.097 0.000 2.126 350 F HA -0.216 4.454 4.527 0.238 0.000 0.299 350 F C 2.652 178.411 175.800 -0.068 0.000 1.096 350 F CA 1.467 59.476 58.000 0.014 0.000 1.255 350 F CB -0.678 38.387 39.000 0.107 0.000 0.997 350 F HN -0.043 nan 8.300 nan 0.000 0.479 351 R N 0.120 120.674 120.500 0.091 0.000 2.115 351 R HA 0.002 4.483 4.340 0.234 0.000 0.226 351 R C 2.400 178.621 176.300 -0.131 0.000 1.100 351 R CA 1.028 57.159 56.100 0.052 0.000 0.980 351 R CB -0.818 29.562 30.300 0.132 0.000 0.875 351 R HN 0.296 nan 8.270 nan 0.000 0.445 352 A N 1.098 123.591 122.820 -0.546 0.000 1.930 352 A HA -0.070 4.390 4.320 0.234 0.000 0.217 352 A C 2.383 179.762 177.584 -0.342 0.000 1.175 352 A CA 1.084 52.551 52.037 -0.951 0.000 0.627 352 A CB -0.422 17.747 19.000 -1.385 0.000 0.815 352 A HN 0.087 nan 8.150 nan 0.000 0.443 353 V N 1.062 120.796 119.914 -0.300 0.000 2.295 353 V HA -0.270 3.990 4.120 0.234 0.000 0.246 353 V C 2.321 178.486 176.094 0.117 0.000 1.049 353 V CA 2.166 64.383 62.300 -0.138 0.000 1.024 353 V CB -0.997 30.571 31.823 -0.426 0.000 0.648 353 V HN 0.542 nan 8.190 nan 0.000 0.447 354 N N -0.591 118.174 118.700 0.107 0.000 2.104 354 N HA -0.214 4.667 4.740 0.234 0.000 0.190 354 N C 1.744 177.392 175.510 0.230 0.000 1.024 354 N CA 1.707 54.870 53.050 0.188 0.000 0.853 354 N CB -0.581 38.007 38.487 0.168 0.000 1.008 354 N HN 0.588 nan 8.380 nan 0.000 0.424 355 Y N 1.396 121.739 120.300 0.071 0.000 2.151 355 Y HA -0.172 4.518 4.550 0.233 0.000 0.284 355 Y C 2.594 178.526 175.900 0.054 0.000 1.166 355 Y CA 1.628 59.788 58.100 0.100 0.000 1.163 355 Y CB -0.412 38.168 38.460 0.200 0.000 0.974 355 Y HN 0.042 nan 8.280 nan 0.000 0.511 356 M N -1.630 118.028 119.600 0.097 0.000 2.086 356 M HA -0.294 4.326 4.480 0.234 0.000 0.261 356 M C 1.516 177.696 176.300 -0.201 0.000 1.067 356 M CA 2.013 57.252 55.300 -0.102 0.000 1.116 356 M CB -0.436 32.076 32.600 -0.147 0.000 1.348 356 M HN 0.319 nan 8.290 nan 0.000 0.407 357 Y N -0.218 120.096 120.300 0.023 0.000 2.561 357 Y HA 0.029 4.719 4.550 0.234 0.000 0.291 357 Y C 1.837 177.750 175.900 0.021 0.000 1.141 357 Y CA 0.778 58.897 58.100 0.032 0.000 1.303 357 Y CB -0.171 38.324 38.460 0.057 0.000 1.015 357 Y HN 0.293 nan 8.280 nan 0.000 0.547 358 M N -1.027 118.623 119.600 0.083 0.000 2.561 358 M HA 0.248 4.869 4.480 0.234 0.000 0.238 358 M C 1.406 177.671 176.300 -0.059 0.000 1.131 358 M CA 0.885 56.200 55.300 0.026 0.000 1.046 358 M CB -0.443 32.174 32.600 0.027 0.000 1.532 358 M HN 0.371 nan 8.290 nan 0.000 0.497 359 G N 1.874 110.608 108.800 -0.110 0.000 2.249 359 G HA2 -0.243 3.858 3.960 0.234 0.000 0.273 359 G HA3 -0.243 3.858 3.960 0.234 0.000 0.273 359 G C 0.799 175.567 174.900 -0.219 0.000 1.036 359 G CA 0.223 45.243 45.100 -0.134 0.000 0.824 359 G HN 0.327 nan 8.290 nan 0.000 0.504 360 K N 0.224 120.370 120.400 -0.422 0.000 2.356 360 K HA 0.045 4.506 4.320 0.234 0.000 0.195 360 K C 1.355 177.590 176.600 -0.609 0.000 1.037 360 K CA 0.460 56.386 56.287 -0.601 0.000 1.014 360 K CB -0.026 31.882 32.500 -0.987 0.000 0.815 360 K HN 0.812 nan 8.250 nan 0.000 0.507 361 N N 0.965 119.372 118.700 -0.489 0.000 2.530 361 N HA 0.036 4.917 4.740 0.234 0.000 0.277 361 N C -0.756 174.677 175.510 -0.129 0.000 1.168 361 N CA 0.158 53.119 53.050 -0.149 0.000 0.979 361 N CB 0.920 39.427 38.487 0.033 0.000 1.141 361 N HN -0.303 nan 8.380 nan 0.000 0.459 362 T N 0.591 115.064 114.554 -0.135 0.000 2.833 362 T HA 0.619 5.109 4.350 0.234 0.000 0.297 362 T C 0.511 174.996 174.700 -0.358 0.000 1.015 362 T CA 0.260 62.168 62.100 -0.320 0.000 0.963 362 T CB 0.648 69.236 68.868 -0.467 0.000 0.955 362 T HN 0.952 nan 8.240 nan 0.000 0.449 363 G N 3.217 111.832 108.800 -0.308 0.000 2.632 363 G HA2 -0.138 3.963 3.960 0.234 0.000 0.224 363 G HA3 -0.138 3.963 3.960 0.234 0.000 0.224 363 G C -0.568 174.308 174.900 -0.041 0.000 1.341 363 G CA -0.562 44.436 45.100 -0.170 0.000 0.880 363 G HN 0.835 nan 8.290 nan 0.000 0.566 364 K N 0.393 120.796 120.400 0.005 0.000 2.312 364 K HA 0.582 5.043 4.320 0.234 0.000 0.287 364 K C 0.607 177.252 176.600 0.074 0.000 1.062 364 K CA -0.481 55.846 56.287 0.067 0.000 0.934 364 K CB 0.179 32.743 32.500 0.107 0.000 1.027 364 K HN 0.496 nan 8.250 nan 0.000 0.478 365 I N 5.013 125.644 120.570 0.101 0.000 2.533 365 I HA 0.104 4.414 4.170 0.234 0.000 0.284 365 I C -0.406 175.777 176.117 0.110 0.000 1.109 365 I CA -0.379 61.006 61.300 0.142 0.000 1.412 365 I CB 0.656 38.731 38.000 0.125 0.000 1.396 365 I HN 0.249 nan 8.210 nan 0.000 0.543 366 V N 7.112 127.116 119.914 0.151 0.000 2.876 366 V HA 0.457 4.717 4.120 0.234 0.000 0.312 366 V C -0.266 175.953 176.094 0.208 0.000 1.085 366 V CA -0.713 61.673 62.300 0.143 0.000 0.945 366 V CB 2.537 34.416 31.823 0.094 0.000 1.017 366 V HN 0.359 nan 8.190 nan 0.000 0.428 367 V N 2.707 122.722 119.914 0.169 0.000 2.555 367 V HA 0.483 4.743 4.120 0.234 0.000 0.302 367 V C -0.200 176.010 176.094 0.193 0.000 1.038 367 V CA -0.571 61.815 62.300 0.144 0.000 0.887 367 V CB 1.865 33.653 31.823 -0.059 0.000 0.991 367 V HN 0.979 nan 8.190 nan 0.000 0.434 368 E N 4.329 124.625 120.200 0.160 0.000 2.191 368 E HA 0.529 5.020 4.350 0.234 0.000 0.278 368 E C -1.373 175.176 176.600 -0.085 0.000 0.972 368 E CA -0.646 55.751 56.400 -0.005 0.000 0.804 368 E CB 1.351 31.070 29.700 0.032 0.000 1.110 368 E HN 0.625 nan 8.360 nan 0.000 0.394 369 L N 6.706 127.828 121.223 -0.169 0.000 2.297 369 L HA 0.395 4.875 4.340 0.234 0.000 0.277 369 L C -2.219 174.620 176.870 -0.052 0.000 1.040 369 L CA -2.228 52.566 54.840 -0.077 0.000 0.867 369 L CB 0.935 42.966 42.059 -0.047 0.000 1.244 369 L HN 0.399 nan 8.230 nan 0.000 0.433 370 P HA 0.192 nan 4.420 nan 0.000 0.271 370 P C -0.800 176.522 177.300 0.036 0.000 1.216 370 P CA 0.336 63.382 63.100 -0.091 0.000 0.776 370 P CB 0.669 32.334 31.700 -0.059 0.000 0.881 371 H N 0.000 119.009 119.070 -0.102 0.000 2.539 371 H HA 0.000 4.693 4.556 0.228 0.000 0.296 371 H CA 0.000 56.009 56.048 -0.065 0.000 1.023 371 H CB 0.000 29.719 29.762 -0.071 0.000 1.292 371 H HN 0.000 nan 8.280 nan 0.000 0.496