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 2wyl_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKVKSITRES WILSTFPEWG SWLNEEIEQE QVAPGTFAXW WLGCTGIWLK DATA SEQUENCE SEGGTNVCVD FWCGTGKQSH GXXXXXXXXX XXXXXXXXXL QPNLRTTPFV DATA SEQUENCE LDPFAIRQID AVLATHDHND HIDVNVAAAV XQNCADDVPF IGPKTCVDLW DATA SEQUENCE IGWGVPKERC IVVKPGDVVK VKDIEIHALD AFDRTXXXXX XXXXXXXXXX DATA SEQUENCE XXGXDDRAVN YLFKTPGGSL YHSGDSHYSN YYAKHGNEHQ IDVALGSYGE DATA SEQUENCE NPRGITDKXT SADXLRXGEA LNAKVVIPFH HDIWSNFQAD PQEIRVLWEX DATA SEQUENCE KKDRLKYGFK PFIWQVGGKF TWPLDKDNFE YHYPRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.598 174.600 -0.003 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 3 K N 0.632 121.030 120.400 -0.003 0.000 2.217 3 K HA 0.110 4.430 4.320 -0.000 0.000 0.202 3 K C 1.535 178.133 176.600 -0.003 0.000 1.051 3 K CA 1.279 57.565 56.287 -0.002 0.000 0.952 3 K CB -0.274 32.225 32.500 -0.003 0.000 0.736 3 K HN 0.513 nan 8.250 nan 0.000 0.453 4 V N 1.338 121.248 119.914 -0.007 0.000 2.626 4 V HA -0.179 3.941 4.120 -0.000 0.000 0.252 4 V C 1.924 178.013 176.094 -0.008 0.000 1.067 4 V CA 1.501 63.794 62.300 -0.011 0.000 1.081 4 V CB -0.166 31.648 31.823 -0.014 0.000 0.686 4 V HN 0.237 nan 8.190 nan 0.000 0.468 5 K N -0.671 119.726 120.400 -0.005 0.000 2.308 5 K HA 0.146 4.466 4.320 -0.000 0.000 0.197 5 K C 2.261 178.862 176.600 0.002 0.000 1.049 5 K CA 0.760 57.046 56.287 -0.002 0.000 0.991 5 K CB 0.088 32.587 32.500 -0.003 0.000 0.836 5 K HN 0.434 nan 8.250 nan 0.000 0.500 6 S N 1.409 117.111 115.700 0.004 0.000 2.383 6 S HA 0.018 4.487 4.470 -0.000 0.000 0.227 6 S C 1.196 175.805 174.600 0.015 0.000 1.026 6 S CA 0.437 58.642 58.200 0.008 0.000 0.981 6 S CB -0.080 63.124 63.200 0.007 0.000 0.818 6 S HN 0.176 nan 8.310 nan 0.000 0.472 7 I N 3.078 123.658 120.570 0.017 0.000 2.556 7 I HA 0.065 4.235 4.170 -0.000 0.000 0.284 7 I C 0.732 176.871 176.117 0.037 0.000 1.114 7 I CA -0.097 61.222 61.300 0.032 0.000 1.418 7 I CB 0.671 38.688 38.000 0.029 0.000 1.394 7 I HN 0.234 nan 8.210 nan 0.000 0.552 8 T N 2.503 117.093 114.554 0.059 0.000 2.940 8 T HA 0.356 4.706 4.350 -0.000 0.000 0.288 8 T C 0.888 175.663 174.700 0.125 0.000 1.045 8 T CA -0.906 61.234 62.100 0.067 0.000 1.018 8 T CB 1.809 70.708 68.868 0.052 0.000 1.151 8 T HN 0.592 nan 8.240 nan 0.000 0.529 9 R N 0.158 120.738 120.500 0.133 0.000 2.105 9 R HA -0.153 4.187 4.340 -0.000 0.000 0.239 9 R C 1.749 178.199 176.300 0.250 0.000 1.135 9 R CA 1.860 58.101 56.100 0.236 0.000 0.967 9 R CB -0.314 30.092 30.300 0.176 0.000 0.861 9 R HN 0.732 nan 8.270 nan 0.000 0.442 10 E N -0.054 120.223 120.200 0.128 0.000 2.106 10 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 10 E C 2.007 178.645 176.600 0.063 0.000 0.984 10 E CA 1.663 58.103 56.400 0.066 0.000 0.806 10 E CB -0.071 29.644 29.700 0.026 0.000 0.750 10 E HN 0.463 nan 8.360 nan 0.000 0.458 11 S N -0.339 115.417 115.700 0.094 0.000 2.383 11 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 11 S C 1.957 176.633 174.600 0.127 0.000 1.026 11 S CA 0.807 59.057 58.200 0.082 0.000 0.981 11 S CB -0.740 62.505 63.200 0.075 0.000 0.818 11 S HN 0.526 nan 8.310 nan 0.000 0.472 12 W N 2.487 123.795 121.300 0.014 0.000 2.354 12 W HA 0.034 4.694 4.660 -0.001 0.000 0.315 12 W C 1.763 178.317 176.519 0.058 0.000 1.206 12 W CA 1.159 58.516 57.345 0.019 0.000 1.290 12 W CB -0.706 28.774 29.460 0.034 0.000 1.152 12 W HN 0.271 nan 8.180 nan 0.000 0.489 13 I N 0.609 121.047 120.570 -0.220 0.000 2.127 13 I HA -0.336 3.834 4.170 -0.000 0.000 0.241 13 I C 2.406 178.450 176.117 -0.122 0.000 1.075 13 I CA 1.589 62.700 61.300 -0.313 0.000 1.334 13 I CB -0.822 37.047 38.000 -0.219 0.000 1.040 13 I HN -0.035 nan 8.210 nan 0.000 0.405 14 L N 0.344 121.511 121.223 -0.095 0.000 2.551 14 L HA -0.086 4.254 4.340 -0.000 0.000 0.228 14 L C 2.224 179.040 176.870 -0.090 0.000 1.153 14 L CA 0.837 55.627 54.840 -0.084 0.000 0.851 14 L CB -0.364 41.652 42.059 -0.072 0.000 0.959 14 L HN 0.367 nan 8.230 nan 0.000 0.451 15 S N -3.803 111.828 115.700 -0.115 0.000 2.505 15 S HA 0.030 4.500 4.470 -0.000 0.000 0.216 15 S C 1.566 176.054 174.600 -0.188 0.000 1.018 15 S CA 0.217 58.352 58.200 -0.109 0.000 0.911 15 S CB 0.257 63.424 63.200 -0.055 0.000 0.818 15 S HN 0.215 nan 8.310 nan 0.000 0.497 16 T N 1.009 115.345 114.554 -0.364 0.000 3.023 16 T HA 0.423 4.773 4.350 -0.000 0.000 0.249 16 T C -0.203 174.068 174.700 -0.716 0.000 1.050 16 T CA 0.183 61.916 62.100 -0.613 0.000 1.088 16 T CB -0.136 68.136 68.868 -0.994 0.000 0.946 16 T HN 0.358 nan 8.240 nan 0.000 0.480 17 F N 2.316 122.109 119.950 -0.262 0.000 2.492 17 F HA 0.511 5.037 4.527 -0.000 0.000 0.327 17 F C -2.104 173.581 175.800 -0.192 0.000 1.079 17 F CA -2.753 55.102 58.000 -0.242 0.000 0.967 17 F CB 0.660 39.448 39.000 -0.354 0.000 1.169 17 F HN -0.179 nan 8.300 nan 0.000 0.472 18 P HA 0.142 nan 4.420 nan 0.000 0.272 18 P C -0.047 177.328 177.300 0.125 0.000 1.223 18 P CA -0.129 63.026 63.100 0.091 0.000 0.784 18 P CB 1.143 32.894 31.700 0.084 0.000 0.923 19 E N 0.770 121.091 120.200 0.203 0.000 2.086 19 E HA -0.191 4.159 4.350 -0.000 0.000 0.200 19 E C 1.238 177.993 176.600 0.258 0.000 1.012 19 E CA 1.992 58.500 56.400 0.179 0.000 0.812 19 E CB -0.421 29.448 29.700 0.281 0.000 0.743 19 E HN 0.564 nan 8.360 nan 0.000 0.453 20 W N 0.142 121.442 121.300 0.000 0.000 3.139 20 W HA 0.316 4.976 4.660 -0.000 0.000 0.260 20 W C 1.517 178.066 176.519 0.049 0.000 1.312 20 W CA 0.873 58.213 57.345 -0.010 0.000 1.606 20 W CB -0.396 29.074 29.460 0.016 0.000 1.118 20 W HN 0.282 nan 8.180 nan 0.000 0.675 21 G N 1.009 109.951 108.800 0.238 0.000 2.596 21 G HA2 -0.397 3.563 3.960 -0.000 0.000 0.304 21 G HA3 -0.397 3.563 3.960 -0.000 0.000 0.304 21 G C 0.924 175.932 174.900 0.180 0.000 1.189 21 G CA 1.702 46.895 45.100 0.155 0.000 0.986 21 G HN 0.567 nan 8.290 nan 0.000 0.548 22 S N -0.684 115.110 115.700 0.156 0.000 2.664 22 S HA 0.252 4.722 4.470 -0.000 0.000 0.245 22 S C 1.217 175.885 174.600 0.115 0.000 1.019 22 S CA 0.736 58.999 58.200 0.105 0.000 0.996 22 S CB 0.011 63.234 63.200 0.039 0.000 0.878 22 S HN 0.893 nan 8.310 nan 0.000 0.493 23 W N 1.607 122.921 121.300 0.023 0.000 2.333 23 W HA -0.143 4.517 4.660 -0.000 0.000 0.316 23 W C 1.318 177.833 176.519 -0.008 0.000 1.215 23 W CA 0.898 58.238 57.345 -0.008 0.000 1.278 23 W CB -0.501 28.927 29.460 -0.054 0.000 1.154 23 W HN 0.508 nan 8.180 nan 0.000 0.486 24 L N 1.978 123.400 121.223 0.332 0.000 2.156 24 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 24 L C 1.966 178.652 176.870 -0.306 0.000 1.095 24 L CA 2.170 57.056 54.840 0.077 0.000 0.770 24 L CB -1.154 41.014 42.059 0.182 0.000 0.914 24 L HN -0.088 nan 8.230 nan 0.000 0.439 25 N N -0.173 118.378 118.700 -0.249 0.000 2.061 25 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 25 N C 1.653 176.948 175.510 -0.358 0.000 1.030 25 N CA 1.968 54.802 53.050 -0.360 0.000 0.856 25 N CB -0.189 38.176 38.487 -0.204 0.000 1.023 25 N HN 0.459 nan 8.380 nan 0.000 0.424 26 E N 0.335 120.369 120.200 -0.277 0.000 2.072 26 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 26 E C 1.854 178.266 176.600 -0.314 0.000 0.985 26 E CA 0.875 57.111 56.400 -0.273 0.000 0.801 26 E CB -0.060 29.479 29.700 -0.269 0.000 0.750 26 E HN 0.452 nan 8.360 nan 0.000 0.452 27 E N 0.867 120.841 120.200 -0.376 0.000 2.085 27 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 27 E C 2.009 178.413 176.600 -0.328 0.000 0.994 27 E CA 1.001 57.219 56.400 -0.304 0.000 0.801 27 E CB -0.045 29.517 29.700 -0.230 0.000 0.743 27 E HN 0.222 nan 8.360 nan 0.000 0.453 28 I N 1.396 121.574 120.570 -0.654 0.000 2.142 28 I HA -0.299 3.871 4.170 -0.000 0.000 0.240 28 I C 2.570 178.460 176.117 -0.379 0.000 1.078 28 I CA 1.898 62.645 61.300 -0.921 0.000 1.343 28 I CB -0.425 36.739 38.000 -1.394 0.000 1.046 28 I HN 0.279 nan 8.210 nan 0.000 0.405 29 E N 0.489 120.507 120.200 -0.304 0.000 2.274 29 E HA -0.283 4.067 4.350 -0.000 0.000 0.194 29 E C 2.056 178.612 176.600 -0.073 0.000 0.996 29 E CA 0.833 57.151 56.400 -0.136 0.000 0.840 29 E CB -0.222 29.400 29.700 -0.130 0.000 0.772 29 E HN 0.432 nan 8.360 nan 0.000 0.491 30 Q N 1.171 120.914 119.800 -0.096 0.000 2.245 30 Q HA -0.038 4.302 4.340 -0.000 0.000 0.201 30 Q C 0.117 176.129 176.000 0.019 0.000 0.955 30 Q CA 0.663 56.436 55.803 -0.050 0.000 0.870 30 Q CB 0.153 28.840 28.738 -0.086 0.000 0.945 30 Q HN 0.187 nan 8.270 nan 0.000 0.461 31 E N 0.993 121.238 120.200 0.074 0.000 2.480 31 E HA -0.072 4.277 4.350 -0.000 0.000 0.258 31 E C -0.948 175.742 176.600 0.151 0.000 0.984 31 E CA 0.344 56.855 56.400 0.186 0.000 0.930 31 E CB 0.416 30.374 29.700 0.430 0.000 0.936 31 E HN 0.064 nan 8.360 nan 0.000 0.466 32 Q N 3.795 123.665 119.800 0.117 0.000 2.465 32 Q HA 0.224 4.564 4.340 -0.000 0.000 0.237 32 Q C -0.852 175.201 176.000 0.088 0.000 1.051 32 Q CA -0.604 55.251 55.803 0.088 0.000 0.874 32 Q CB 1.124 29.895 28.738 0.055 0.000 1.207 32 Q HN 0.326 nan 8.270 nan 0.000 0.508 33 V N 2.041 122.020 119.914 0.109 0.000 2.479 33 V HA 0.202 4.322 4.120 -0.000 0.000 0.281 33 V C 0.711 176.841 176.094 0.060 0.000 1.031 33 V CA -0.393 61.963 62.300 0.094 0.000 1.038 33 V CB 0.483 32.390 31.823 0.140 0.000 0.981 33 V HN 0.709 nan 8.190 nan 0.000 0.478 34 A N 8.924 131.759 122.820 0.026 0.000 2.407 34 A HA 0.572 4.892 4.320 -0.000 0.000 0.248 34 A C -2.020 175.573 177.584 0.016 0.000 1.082 34 A CA -1.381 50.661 52.037 0.008 0.000 0.785 34 A CB -0.109 18.876 19.000 -0.025 0.000 1.020 34 A HN 0.690 nan 8.150 nan 0.000 0.489 35 P HA 0.157 nan 4.420 nan 0.000 0.264 35 P C 0.787 178.092 177.300 0.008 0.000 1.193 35 P CA 1.640 64.754 63.100 0.023 0.000 0.763 35 P CB 0.584 32.294 31.700 0.016 0.000 0.810 36 G N 1.458 110.278 108.800 0.032 0.000 2.136 36 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.242 36 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.242 36 G C 0.160 175.058 174.900 -0.004 0.000 0.989 36 G CA 0.396 45.508 45.100 0.020 0.000 0.682 36 G HN 0.950 nan 8.290 nan 0.000 0.522 37 T N -1.773 112.799 114.554 0.031 0.000 2.883 37 T HA 0.830 5.179 4.350 -0.000 0.000 0.296 37 T C -0.543 174.255 174.700 0.162 0.000 1.117 37 T CA -0.355 61.740 62.100 -0.008 0.000 1.006 37 T CB 2.588 71.383 68.868 -0.121 0.000 1.191 37 T HN 1.582 nan 8.240 nan 0.000 0.508 38 F N 0.048 120.070 119.950 0.120 0.000 2.576 38 F HA 0.953 5.480 4.527 -0.000 0.000 0.313 38 F C -0.439 175.382 175.800 0.034 0.000 1.078 38 F CA -1.317 56.738 58.000 0.092 0.000 0.921 38 F CB 1.125 40.192 39.000 0.112 0.000 1.232 38 F HN 0.937 nan 8.300 nan 0.000 0.459 42 W N 4.707 125.717 121.300 -0.484 0.000 2.316 42 W HA 0.535 5.195 4.660 -0.000 0.000 0.308 42 W C -0.181 176.140 176.519 -0.329 0.000 1.106 42 W CA -0.970 55.981 57.345 -0.656 0.000 1.262 42 W CB 0.322 28.938 29.460 -1.406 0.000 1.233 42 W HN 0.302 nan 8.180 nan 0.000 0.447 43 L N 7.113 128.355 121.223 0.031 0.000 2.728 43 L HA 0.377 4.717 4.340 -0.000 0.000 0.235 43 L C 1.115 177.831 176.870 -0.257 0.000 1.197 43 L CA 0.103 54.865 54.840 -0.130 0.000 0.992 43 L CB -0.989 41.037 42.059 -0.054 0.000 1.263 43 L HN 0.697 nan 8.230 nan 0.000 0.484 44 G N -1.253 107.146 108.800 -0.670 0.000 2.722 44 G HA2 -0.163 3.796 3.960 -0.000 0.000 0.686 44 G HA3 -0.163 3.796 3.960 -0.000 0.000 0.686 44 G C 0.038 174.754 174.900 -0.307 0.000 1.282 44 G CA -0.667 44.003 45.100 -0.717 0.000 0.817 44 G HN 0.306 nan 8.290 nan 0.000 0.605 45 C N -0.340 118.778 119.300 -0.303 0.000 0.336 45 C HA -0.289 4.170 4.460 -0.000 0.000 0.023 45 C C 2.659 177.445 174.990 -0.339 0.000 0.209 45 C CA 3.453 62.232 59.018 -0.397 0.000 0.510 45 C CB -1.143 26.251 27.740 -0.577 0.000 3.212 45 C HN 2.834 nan 8.230 nan 0.000 1.117 46 T N 0.140 114.349 114.554 -0.575 0.000 3.129 46 T HA 0.472 4.822 4.350 -0.000 0.000 0.267 46 T C 0.462 175.164 174.700 0.003 0.000 1.018 46 T CA 1.092 62.750 62.100 -0.737 0.000 0.903 46 T CB -0.071 68.408 68.868 -0.648 0.000 1.067 46 T HN 1.825 nan 8.240 nan 0.000 0.549 47 G N 2.214 111.094 108.800 0.134 0.000 2.356 47 G HA2 0.513 4.472 3.960 -0.000 0.000 0.273 47 G HA3 0.513 4.472 3.960 -0.000 0.000 0.273 47 G C -0.480 174.636 174.900 0.360 0.000 1.213 47 G CA -0.351 44.915 45.100 0.277 0.000 0.955 47 G HN 0.463 nan 8.290 nan 0.000 0.454 48 I N 3.065 123.823 120.570 0.314 0.000 2.466 48 I HA 0.280 4.449 4.170 -0.000 0.000 0.289 48 I C -0.803 175.432 176.117 0.197 0.000 1.026 48 I CA -1.250 60.247 61.300 0.328 0.000 1.078 48 I CB 1.954 40.195 38.000 0.402 0.000 1.249 48 I HN 0.538 nan 8.210 nan 0.000 0.429 49 W N 8.250 129.622 121.300 0.120 0.000 2.335 49 W HA 0.468 5.128 4.660 -0.000 0.000 0.307 49 W C -1.637 175.020 176.519 0.230 0.000 1.117 49 W CA -0.705 56.698 57.345 0.097 0.000 1.228 49 W CB 1.738 31.243 29.460 0.074 0.000 1.240 49 W HN 0.349 nan 8.180 nan 0.000 0.468 50 L N 6.882 128.088 121.223 -0.028 0.000 2.341 50 L HA 0.508 4.847 4.340 -0.000 0.000 0.278 50 L C -1.046 175.870 176.870 0.078 0.000 1.005 50 L CA -0.453 54.401 54.840 0.024 0.000 0.818 50 L CB 1.687 43.533 42.059 -0.356 0.000 1.259 50 L HN 0.420 nan 8.230 nan 0.000 0.418 51 K N 3.378 123.959 120.400 0.301 0.000 2.545 51 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 51 K C -0.593 176.148 176.600 0.235 0.000 0.948 51 K CA -0.383 56.091 56.287 0.313 0.000 0.827 51 K CB 1.294 34.134 32.500 0.567 0.000 1.128 51 K HN 0.860 nan 8.250 nan 0.000 0.429 52 S N 1.970 117.757 115.700 0.145 0.000 2.634 52 S HA 0.044 4.513 4.470 -0.000 0.000 0.261 52 S C 1.136 175.823 174.600 0.145 0.000 1.271 52 S CA -0.153 58.130 58.200 0.140 0.000 0.985 52 S CB 1.060 64.306 63.200 0.077 0.000 0.968 52 S HN 0.771 nan 8.310 nan 0.000 0.568 53 E N 0.133 120.413 120.200 0.133 0.000 2.265 53 E HA -0.030 4.319 4.350 -0.000 0.000 0.196 53 E C 1.549 178.198 176.600 0.081 0.000 0.996 53 E CA 1.001 57.464 56.400 0.104 0.000 0.832 53 E CB -0.845 28.911 29.700 0.092 0.000 0.756 53 E HN 0.788 nan 8.360 nan 0.000 0.491 54 G N 0.431 109.276 108.800 0.074 0.000 2.985 54 G HA2 0.214 4.174 3.960 -0.000 0.000 0.209 54 G HA3 0.214 4.174 3.960 -0.000 0.000 0.209 54 G C 1.096 176.031 174.900 0.058 0.000 1.165 54 G CA 0.032 45.166 45.100 0.056 0.000 0.776 54 G HN 0.548 nan 8.290 nan 0.000 0.541 55 G N -0.611 108.236 108.800 0.078 0.000 2.141 55 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.231 55 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.231 55 G C 0.306 175.252 174.900 0.077 0.000 0.984 55 G CA 0.195 45.348 45.100 0.087 0.000 0.660 55 G HN 0.625 nan 8.290 nan 0.000 0.525 56 T N 1.760 116.347 114.554 0.055 0.000 2.834 56 T HA 0.415 4.765 4.350 -0.000 0.000 0.298 56 T C 0.174 174.875 174.700 0.001 0.000 0.966 56 T CA -0.113 61.994 62.100 0.012 0.000 1.141 56 T CB 0.927 69.787 68.868 -0.014 0.000 0.905 56 T HN 0.295 nan 8.240 nan 0.000 0.535 57 N N 2.569 121.241 118.700 -0.047 0.000 2.424 57 N HA 0.462 5.202 4.740 -0.000 0.000 0.271 57 N C -1.040 174.192 175.510 -0.463 0.000 0.985 57 N CA -0.325 52.637 53.050 -0.146 0.000 0.921 57 N CB 2.020 40.561 38.487 0.089 0.000 1.149 57 N HN 0.285 nan 8.380 nan 0.000 0.492 58 V N 1.396 120.898 119.914 -0.687 0.000 2.680 58 V HA 0.411 4.530 4.120 -0.000 0.000 0.309 58 V C -0.400 175.093 176.094 -1.002 0.000 1.052 58 V CA -0.758 61.110 62.300 -0.720 0.000 0.908 58 V CB 2.271 33.755 31.823 -0.565 0.000 1.001 58 V HN 0.741 nan 8.190 nan 0.000 0.431 59 C N 5.764 124.590 119.300 -0.790 0.000 2.383 59 C HA 0.761 5.221 4.460 -0.000 0.000 0.330 59 C C -0.615 174.217 174.990 -0.264 0.000 1.168 59 C CA -0.305 58.350 59.018 -0.605 0.000 1.374 59 C CB 0.084 27.435 27.740 -0.649 0.000 2.014 59 C HN 0.695 nan 8.230 nan 0.000 0.439 60 V N 5.409 125.227 119.914 -0.160 0.000 2.435 60 V HA 0.479 4.598 4.120 -0.000 0.000 0.290 60 V C 0.137 176.289 176.094 0.097 0.000 1.030 60 V CA -0.195 62.068 62.300 -0.061 0.000 0.881 60 V CB 1.530 33.232 31.823 -0.201 0.000 0.983 60 V HN 0.940 nan 8.190 nan 0.000 0.445 61 D N 1.667 122.175 120.400 0.180 0.000 2.737 61 D HA -0.233 4.406 4.640 -0.000 0.000 0.233 61 D C -0.386 176.086 176.300 0.288 0.000 1.155 61 D CA 0.822 54.965 54.000 0.239 0.000 0.667 61 D CB -0.994 39.958 40.800 0.254 0.000 1.060 61 D HN 0.451 nan 8.370 nan 0.000 0.427 62 F N 0.748 120.783 119.950 0.140 0.000 2.502 62 F HA 0.377 4.904 4.527 -0.000 0.000 0.371 62 F C 0.043 175.964 175.800 0.202 0.000 1.083 62 F CA -1.051 57.031 58.000 0.137 0.000 1.174 62 F CB 0.303 39.383 39.000 0.133 0.000 1.096 62 F HN 0.090 nan 8.300 nan 0.000 0.545 63 W N 7.085 128.247 121.300 -0.230 0.000 2.702 63 W HA 0.474 5.134 4.660 -0.000 0.000 0.331 63 W C -1.170 175.058 176.519 -0.485 0.000 1.049 63 W CA -1.322 55.825 57.345 -0.330 0.000 1.230 63 W CB 1.668 30.977 29.460 -0.252 0.000 1.408 63 W HN 0.477 nan 8.180 nan 0.000 0.492 64 C N 5.182 123.917 119.300 -0.943 0.000 3.101 64 C HA 0.508 4.967 4.460 -0.000 0.000 0.253 64 C C 1.021 175.620 174.990 -0.650 0.000 1.754 64 C CA -0.046 58.612 59.018 -0.601 0.000 1.756 64 C CB -0.904 26.619 27.740 -0.361 0.000 3.227 64 C HN 0.800 nan 8.230 nan 0.000 0.483 65 G N 0.329 108.171 108.800 -1.596 0.000 2.531 65 G HA2 0.618 4.578 3.960 -0.000 0.000 0.281 65 G HA3 0.618 4.578 3.960 -0.000 0.000 0.281 65 G C -0.437 173.936 174.900 -0.878 0.000 1.382 65 G CA 0.169 44.651 45.100 -1.030 0.000 1.045 65 G HN 0.257 nan 8.290 nan 0.000 0.533 66 T N -3.018 111.420 114.554 -0.194 0.000 2.778 66 T HA 0.617 4.967 4.350 -0.000 0.000 0.293 66 T C 0.747 175.765 174.700 0.530 0.000 1.144 66 T CA 0.442 62.642 62.100 0.165 0.000 1.010 66 T CB 1.151 70.064 68.868 0.075 0.000 1.325 66 T HN 0.835 nan 8.240 nan 0.000 0.515 67 G N 0.781 109.930 108.800 0.583 0.000 3.137 67 G HA2 0.452 4.412 3.960 -0.000 0.000 0.163 67 G HA3 0.452 4.412 3.960 -0.000 0.000 0.163 67 G C -0.613 174.389 174.900 0.170 0.000 1.602 67 G CA -0.231 45.123 45.100 0.424 0.000 1.067 67 G HN 0.656 nan 8.290 nan 0.000 0.568 68 K N 0.039 120.485 120.400 0.076 0.000 2.401 68 K HA 0.287 4.607 4.320 -0.000 0.000 0.278 68 K C 0.898 177.510 176.600 0.020 0.000 1.018 68 K CA 0.422 56.716 56.287 0.012 0.000 0.981 68 K CB 1.168 33.636 32.500 -0.053 0.000 0.933 68 K HN 0.432 nan 8.250 nan 0.000 0.477 69 Q N 0.098 119.900 119.800 0.002 0.000 2.185 69 Q HA 0.189 4.529 4.340 -0.000 0.000 0.234 69 Q C -0.552 175.446 176.000 -0.003 0.000 0.819 69 Q CA -0.171 55.634 55.803 0.003 0.000 0.961 69 Q CB 1.233 29.972 28.738 0.002 0.000 1.140 69 Q HN 0.505 nan 8.270 nan 0.000 0.492 70 S N -1.809 113.878 115.700 -0.023 0.000 2.547 70 S HA 0.273 4.743 4.470 -0.000 0.000 0.270 70 S C -0.509 174.069 174.600 -0.036 0.000 1.150 70 S CA -0.543 57.657 58.200 -0.000 0.000 0.850 70 S CB 0.886 64.103 63.200 0.029 0.000 1.118 70 S HN 0.253 nan 8.310 nan 0.000 0.461 71 H N 1.935 121.018 119.070 0.021 0.000 2.333 71 H HA 0.275 4.831 4.556 -0.000 0.000 0.302 71 H C 1.311 176.647 175.328 0.013 0.000 1.075 71 H CA 1.945 58.004 56.048 0.017 0.000 1.348 71 H CB 0.104 29.876 29.762 0.017 0.000 1.393 71 H HN 0.654 nan 8.280 nan 0.000 0.509 92 Q N 0.326 120.107 119.800 -0.032 0.000 2.421 92 Q HA 0.457 4.796 4.340 -0.000 0.000 0.255 92 Q C -2.061 173.905 176.000 -0.057 0.000 1.013 92 Q CA -1.425 54.354 55.803 -0.040 0.000 0.895 92 Q CB 0.532 29.244 28.738 -0.044 0.000 1.271 92 Q HN 0.178 nan 8.270 nan 0.000 0.460 93 P HA 0.061 nan 4.420 nan 0.000 0.219 93 P C -1.300 175.982 177.300 -0.029 0.000 1.832 93 P CA -0.305 62.771 63.100 -0.039 0.000 1.014 93 P CB -0.431 31.264 31.700 -0.008 0.000 1.939 94 N N 3.153 121.793 118.700 -0.100 0.000 2.415 94 N HA 0.142 4.882 4.740 -0.000 0.000 0.246 94 N C -0.883 174.643 175.510 0.027 0.000 1.078 94 N CA -0.278 52.681 53.050 -0.151 0.000 0.942 94 N CB 0.964 39.050 38.487 -0.668 0.000 1.140 94 N HN 0.173 nan 8.380 nan 0.000 0.501 95 L N 1.326 122.709 121.223 0.267 0.000 2.329 95 L HA 0.437 4.777 4.340 -0.000 0.000 0.279 95 L C 0.775 177.949 176.870 0.506 0.000 1.014 95 L CA -1.074 53.962 54.840 0.326 0.000 0.814 95 L CB 1.978 44.147 42.059 0.184 0.000 1.257 95 L HN 0.433 nan 8.230 nan 0.000 0.424 96 R N 0.854 121.631 120.500 0.462 0.000 2.404 96 R HA 0.092 4.431 4.340 -0.000 0.000 0.315 96 R C 0.498 176.879 176.300 0.136 0.000 1.032 96 R CA 0.245 56.500 56.100 0.259 0.000 0.992 96 R CB 0.515 30.922 30.300 0.180 0.000 0.959 96 R HN 0.780 nan 8.270 nan 0.000 0.428 97 T N -0.328 114.270 114.554 0.072 0.000 3.105 97 T HA 0.122 4.471 4.350 -0.000 0.000 0.253 97 T C 0.043 174.728 174.700 -0.026 0.000 1.047 97 T CA -0.269 61.863 62.100 0.054 0.000 0.944 97 T CB 0.352 69.273 68.868 0.088 0.000 1.016 97 T HN 0.438 nan 8.240 nan 0.000 0.544 98 T N 4.620 119.108 114.554 -0.111 0.000 2.807 98 T HA 0.530 4.880 4.350 -0.000 0.000 0.279 98 T C -2.542 172.045 174.700 -0.187 0.000 0.993 98 T CA -1.327 60.646 62.100 -0.211 0.000 0.970 98 T CB 2.229 70.867 68.868 -0.384 0.000 0.950 98 T HN 0.070 nan 8.240 nan 0.000 0.441 99 P HA 0.358 nan 4.420 nan 0.000 0.293 99 P C -0.879 176.317 177.300 -0.173 0.000 1.298 99 P CA -0.627 62.465 63.100 -0.014 0.000 0.757 99 P CB 0.579 32.303 31.700 0.040 0.000 1.262 100 F N -0.571 119.269 119.950 -0.183 0.000 2.385 100 F HA 0.121 4.648 4.527 -0.000 0.000 0.360 100 F C 1.426 177.012 175.800 -0.357 0.000 1.122 100 F CA -0.300 57.567 58.000 -0.221 0.000 1.090 100 F CB 0.887 39.823 39.000 -0.107 0.000 1.150 100 F HN 0.001 nan 8.300 nan 0.000 0.472 101 V N 1.408 121.041 119.914 -0.469 0.000 3.125 101 V HA 0.263 4.382 4.120 -0.000 0.000 0.249 101 V C -0.023 175.982 176.094 -0.147 0.000 1.113 101 V CA 0.391 62.204 62.300 -0.812 0.000 1.106 101 V CB 0.046 31.079 31.823 -1.315 0.000 0.768 101 V HN 0.473 nan 8.190 nan 0.000 0.468 102 L N 1.573 122.794 121.223 -0.003 0.000 2.386 102 L HA 0.731 5.071 4.340 -0.000 0.000 0.271 102 L C -1.310 175.731 176.870 0.285 0.000 0.993 102 L CA -0.340 54.551 54.840 0.086 0.000 0.819 102 L CB 1.841 43.832 42.059 -0.112 0.000 1.294 102 L HN 0.215 nan 8.230 nan 0.000 0.414 103 D N 5.887 126.410 120.400 0.205 0.000 2.359 103 D HA 0.366 5.006 4.640 -0.000 0.000 0.230 103 D C -1.789 174.659 176.300 0.246 0.000 1.118 103 D CA -2.174 51.965 54.000 0.232 0.000 0.844 103 D CB 1.724 42.624 40.800 0.166 0.000 1.059 103 D HN 0.293 nan 8.370 nan 0.000 0.493 104 P HA -0.140 nan 4.420 nan 0.000 0.218 104 P C 1.042 178.346 177.300 0.006 0.000 1.148 104 P CA 0.897 64.131 63.100 0.223 0.000 0.822 104 P CB 0.005 31.736 31.700 0.051 0.000 0.784 105 F N -0.292 119.703 119.950 0.075 0.000 2.811 105 F HA 0.203 4.730 4.527 -0.000 0.000 0.301 105 F C 2.263 178.079 175.800 0.027 0.000 1.151 105 F CA 0.480 58.504 58.000 0.040 0.000 1.412 105 F CB -0.538 38.467 39.000 0.008 0.000 1.113 105 F HN -0.048 nan 8.300 nan 0.000 0.579 106 A N -0.341 122.569 122.820 0.151 0.000 2.348 106 A HA 0.286 4.606 4.320 -0.000 0.000 0.224 106 A C 0.855 178.442 177.584 0.005 0.000 1.227 106 A CA -0.249 51.827 52.037 0.066 0.000 0.885 106 A CB -0.505 18.521 19.000 0.043 0.000 0.933 106 A HN 0.182 nan 8.150 nan 0.000 0.506 107 I N 0.892 121.471 120.570 0.014 0.000 2.598 107 I HA 0.037 4.206 4.170 -0.000 0.000 0.284 107 I C 1.342 177.475 176.117 0.027 0.000 1.140 107 I CA -0.166 61.140 61.300 0.010 0.000 1.420 107 I CB 0.601 38.660 38.000 0.099 0.000 1.387 107 I HN 0.258 nan 8.210 nan 0.000 0.553 108 R N 3.832 124.344 120.500 0.019 0.000 2.411 108 R HA 0.187 4.527 4.340 -0.000 0.000 0.176 108 R C 0.044 176.370 176.300 0.044 0.000 1.072 108 R CA 0.258 56.372 56.100 0.023 0.000 1.132 108 R CB -0.095 30.206 30.300 0.002 0.000 1.203 108 R HN 0.565 nan 8.270 nan 0.000 0.537 109 Q N 1.262 121.096 119.800 0.057 0.000 2.323 109 Q HA 0.409 4.749 4.340 -0.000 0.000 0.257 109 Q C -0.887 175.216 176.000 0.171 0.000 1.022 109 Q CA 0.050 55.903 55.803 0.084 0.000 0.919 109 Q CB 1.017 29.797 28.738 0.069 0.000 1.220 109 Q HN 0.095 nan 8.270 nan 0.000 0.427 110 I N 1.241 121.854 120.570 0.072 0.000 2.752 110 I HA 0.191 4.361 4.170 -0.000 0.000 0.295 110 I C -0.836 175.217 176.117 -0.106 0.000 1.219 110 I CA -0.078 61.209 61.300 -0.022 0.000 1.030 110 I CB 2.166 40.135 38.000 -0.052 0.000 1.259 110 I HN 0.498 nan 8.210 nan 0.000 0.423 111 D N 5.435 125.727 120.400 -0.180 0.000 2.454 111 D HA 0.454 5.093 4.640 -0.000 0.000 0.219 111 D C -0.129 176.040 176.300 -0.219 0.000 1.081 111 D CA 0.479 54.382 54.000 -0.163 0.000 0.867 111 D CB 1.291 42.016 40.800 -0.125 0.000 1.054 111 D HN 0.535 nan 8.370 nan 0.000 0.500 112 A N 0.513 123.145 122.820 -0.313 0.000 2.594 112 A HA 0.521 4.840 4.320 -0.000 0.000 0.296 112 A C -1.418 175.888 177.584 -0.462 0.000 1.061 112 A CA -0.500 51.323 52.037 -0.356 0.000 0.689 112 A CB 1.658 20.497 19.000 -0.269 0.000 1.280 112 A HN -0.111 nan 8.150 nan 0.000 0.406 113 V N 2.131 121.706 119.914 -0.566 0.000 2.448 113 V HA 0.634 4.754 4.120 -0.000 0.000 0.295 113 V C -0.777 175.133 176.094 -0.308 0.000 1.025 113 V CA -0.295 61.675 62.300 -0.550 0.000 0.859 113 V CB 1.114 32.340 31.823 -0.995 0.000 0.988 113 V HN 0.732 nan 8.190 nan 0.000 0.431 114 L N 3.936 125.098 121.223 -0.103 0.000 2.370 114 L HA 0.965 5.305 4.340 -0.000 0.000 0.266 114 L C -0.017 177.034 176.870 0.301 0.000 1.002 114 L CA -0.273 54.605 54.840 0.065 0.000 0.818 114 L CB 2.170 44.106 42.059 -0.204 0.000 1.325 114 L HN 0.765 nan 8.230 nan 0.000 0.418 115 A N -0.293 122.806 122.820 0.466 0.000 2.449 115 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 115 A C 0.375 178.172 177.584 0.355 0.000 1.048 115 A CA 0.178 52.434 52.037 0.366 0.000 0.708 115 A CB 1.411 20.554 19.000 0.240 0.000 1.274 115 A HN 0.821 nan 8.150 nan 0.000 0.410 116 T N -1.044 113.648 114.554 0.230 0.000 3.009 116 T HA 0.298 4.648 4.350 -0.000 0.000 0.258 116 T C 0.590 175.348 174.700 0.096 0.000 1.063 116 T CA 1.504 63.673 62.100 0.114 0.000 1.139 116 T CB -0.600 68.392 68.868 0.207 0.000 0.890 116 T HN 1.227 nan 8.240 nan 0.000 0.471 117 H N -1.156 117.864 119.070 -0.083 0.000 2.932 117 H HA 0.510 5.065 4.556 -0.000 0.000 0.307 117 H C -0.713 174.568 175.328 -0.079 0.000 1.391 117 H CA -0.528 55.449 56.048 -0.118 0.000 1.130 117 H CB 0.315 29.982 29.762 -0.159 0.000 1.836 117 H HN -0.021 nan 8.280 nan 0.000 0.522 118 D N -0.927 119.450 120.400 -0.038 0.000 2.328 118 D HA -0.065 4.575 4.640 -0.000 0.000 0.226 118 D C 0.089 176.379 176.300 -0.016 0.000 1.066 118 D CA -0.097 53.845 54.000 -0.097 0.000 0.861 118 D CB -0.257 40.474 40.800 -0.115 0.000 0.912 118 D HN 0.566 nan 8.370 nan 0.000 0.521 119 H N 1.459 120.494 119.070 -0.059 0.000 2.852 119 H HA -0.027 4.528 4.556 -0.000 0.000 0.362 119 H C 0.992 176.321 175.328 0.001 0.000 1.122 119 H CA 0.381 56.445 56.048 0.027 0.000 1.419 119 H CB 1.150 31.009 29.762 0.162 0.000 1.401 119 H HN -0.035 nan 8.280 nan 0.000 0.609 120 N N 2.218 120.607 118.700 -0.518 0.000 2.094 120 N HA -0.199 4.541 4.740 -0.000 0.000 0.191 120 N C 0.616 175.958 175.510 -0.280 0.000 1.023 120 N CA 2.000 54.902 53.050 -0.247 0.000 0.857 120 N CB -0.009 38.321 38.487 -0.262 0.000 1.013 120 N HN 0.570 nan 8.380 nan 0.000 0.426 121 D N -1.465 118.740 120.400 -0.325 0.000 2.363 121 D HA -0.045 4.595 4.640 -0.000 0.000 0.226 121 D C 0.587 176.317 176.300 -0.950 0.000 1.020 121 D CA 0.770 54.120 54.000 -1.084 0.000 0.892 121 D CB -0.089 40.383 40.800 -0.547 0.000 0.900 121 D HN 0.598 nan 8.370 nan 0.000 0.531 122 H N -1.174 117.695 119.070 -0.333 0.000 3.360 122 H HA 0.343 4.898 4.556 -0.000 0.000 0.262 122 H C 0.186 175.522 175.328 0.013 0.000 1.149 122 H CA -0.147 55.794 56.048 -0.178 0.000 1.181 122 H CB 2.033 31.564 29.762 -0.384 0.000 1.564 122 H HN 0.083 nan 8.280 nan 0.000 0.565 123 I N 1.192 121.881 120.570 0.197 0.000 2.686 123 I HA 0.253 4.422 4.170 -0.000 0.000 0.295 123 I C -1.642 174.727 176.117 0.420 0.000 1.114 123 I CA -0.648 60.834 61.300 0.303 0.000 1.038 123 I CB 2.910 41.002 38.000 0.154 0.000 1.238 123 I HN -0.116 nan 8.210 nan 0.000 0.420 124 D N 4.992 125.630 120.400 0.396 0.000 2.964 124 D HA 0.258 4.898 4.640 -0.000 0.000 0.234 124 D C 0.481 176.769 176.300 -0.020 0.000 1.223 124 D CA -0.359 53.731 54.000 0.150 0.000 0.889 124 D CB 2.713 43.531 40.800 0.030 0.000 1.609 124 D HN 0.299 nan 8.370 nan 0.000 0.523 125 V N 3.543 123.152 119.914 -0.510 0.000 2.358 125 V HA -0.176 3.943 4.120 -0.000 0.000 0.246 125 V C 2.130 178.077 176.094 -0.245 0.000 1.047 125 V CA 1.158 63.038 62.300 -0.701 0.000 1.035 125 V CB -0.462 30.713 31.823 -1.080 0.000 0.658 125 V HN 0.590 nan 8.190 nan 0.000 0.452 126 N N 0.696 119.279 118.700 -0.195 0.000 2.166 126 N HA -0.118 4.621 4.740 -0.000 0.000 0.186 126 N C 1.853 177.254 175.510 -0.183 0.000 1.019 126 N CA 1.528 54.523 53.050 -0.091 0.000 0.856 126 N CB -0.286 38.189 38.487 -0.021 0.000 0.993 126 N HN 0.425 nan 8.380 nan 0.000 0.426 127 V N 1.798 121.639 119.914 -0.122 0.000 2.358 127 V HA -0.142 3.977 4.120 -0.000 0.000 0.246 127 V C 2.592 178.720 176.094 0.058 0.000 1.047 127 V CA 1.656 63.925 62.300 -0.052 0.000 1.035 127 V CB -0.909 30.939 31.823 0.041 0.000 0.658 127 V HN 0.261 nan 8.190 nan 0.000 0.452 128 A N 0.289 123.221 122.820 0.188 0.000 1.877 128 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 128 A C 2.454 180.101 177.584 0.105 0.000 1.186 128 A CA 2.245 54.456 52.037 0.290 0.000 0.620 128 A CB -0.928 18.289 19.000 0.362 0.000 0.822 128 A HN 0.566 nan 8.150 nan 0.000 0.443 129 A N -0.197 122.623 122.820 0.001 0.000 1.908 129 A HA 0.106 4.425 4.320 -0.000 0.000 0.218 129 A C 2.513 180.023 177.584 -0.124 0.000 1.181 129 A CA 2.326 54.346 52.037 -0.029 0.000 0.627 129 A CB -1.050 17.956 19.000 0.010 0.000 0.818 129 A HN 1.117 nan 8.150 nan 0.000 0.445 130 A N -0.548 122.022 122.820 -0.416 0.000 1.902 130 A HA 0.212 4.532 4.320 -0.000 0.000 0.217 130 A C 1.444 178.900 177.584 -0.212 0.000 1.181 130 A CA 1.295 52.932 52.037 -0.667 0.000 0.623 130 A CB -0.904 17.393 19.000 -1.172 0.000 0.818 130 A HN 0.339 nan 8.150 nan 0.000 0.443 134 N N -0.474 118.249 118.700 0.039 0.000 2.220 134 N HA 0.193 4.933 4.740 -0.000 0.000 0.195 134 N C -0.163 175.363 175.510 0.027 0.000 1.123 134 N CA 0.441 53.515 53.050 0.040 0.000 0.874 134 N CB 0.969 39.486 38.487 0.050 0.000 0.995 134 N HN 0.145 nan 8.380 nan 0.000 0.498 135 C N 0.323 119.637 119.300 0.022 0.000 2.630 135 C HA 0.818 5.278 4.460 -0.000 0.000 0.346 135 C C 0.840 175.838 174.990 0.013 0.000 1.245 135 C CA -1.538 57.488 59.018 0.014 0.000 1.804 135 C CB 1.007 28.750 27.740 0.004 0.000 2.279 135 C HN 0.357 nan 8.230 nan 0.000 0.498 136 A N 1.276 124.098 122.820 0.003 0.000 2.555 136 A HA 0.211 4.531 4.320 -0.000 0.000 0.233 136 A C 0.854 178.442 177.584 0.007 0.000 1.060 136 A CA 0.511 52.548 52.037 0.001 0.000 0.759 136 A CB 0.098 19.093 19.000 -0.008 0.000 0.995 136 A HN 0.971 nan 8.150 nan 0.000 0.506 137 D N 0.236 120.641 120.400 0.009 0.000 2.319 137 D HA -0.019 4.620 4.640 -0.000 0.000 0.230 137 D C 0.217 176.524 176.300 0.012 0.000 1.094 137 D CA 0.690 54.700 54.000 0.016 0.000 0.856 137 D CB 0.192 41.000 40.800 0.013 0.000 0.915 137 D HN 0.573 nan 8.370 nan 0.000 0.517 138 D N -0.429 119.971 120.400 0.000 0.000 2.503 138 D HA 0.001 4.641 4.640 -0.000 0.000 0.218 138 D C -0.103 176.181 176.300 -0.027 0.000 1.183 138 D CA -0.396 53.599 54.000 -0.008 0.000 0.827 138 D CB -0.093 40.700 40.800 -0.012 0.000 1.034 138 D HN -0.028 nan 8.370 nan 0.000 0.510 139 V N 3.562 123.452 119.914 -0.039 0.000 2.415 139 V HA 0.243 4.363 4.120 -0.000 0.000 0.267 139 V C -1.867 174.152 176.094 -0.125 0.000 1.042 139 V CA -0.976 61.258 62.300 -0.109 0.000 1.000 139 V CB 0.724 32.455 31.823 -0.155 0.000 1.015 139 V HN 0.134 nan 8.190 nan 0.000 0.478 140 P HA 0.305 nan 4.420 nan 0.000 0.276 140 P C -1.036 176.093 177.300 -0.285 0.000 1.244 140 P CA -0.383 62.655 63.100 -0.104 0.000 0.801 140 P CB 0.721 32.368 31.700 -0.088 0.000 1.006 141 F N 1.416 121.170 119.950 -0.327 0.000 2.375 141 F HA 0.430 4.957 4.527 -0.000 0.000 0.361 141 F C 0.553 176.186 175.800 -0.279 0.000 1.117 141 F CA -0.435 57.193 58.000 -0.620 0.000 1.037 141 F CB 0.705 38.985 39.000 -1.200 0.000 1.192 141 F HN 0.036 nan 8.300 nan 0.000 0.452 142 I N 2.993 123.570 120.570 0.011 0.000 2.404 142 I HA 0.839 5.009 4.170 -0.000 0.000 0.293 142 I C 0.321 176.720 176.117 0.470 0.000 0.992 142 I CA -0.387 61.032 61.300 0.198 0.000 1.149 142 I CB 1.601 39.606 38.000 0.008 0.000 1.315 142 I HN 0.683 nan 8.210 nan 0.000 0.446 143 G N 6.028 115.096 108.800 0.447 0.000 2.338 143 G HA2 0.352 4.311 3.960 -0.000 0.000 0.295 143 G HA3 0.352 4.311 3.960 -0.000 0.000 0.295 143 G C -3.315 171.690 174.900 0.176 0.000 1.461 143 G CA -0.795 44.521 45.100 0.360 0.000 0.817 143 G HN 0.263 nan 8.290 nan 0.000 0.556 144 P HA 0.108 nan 4.420 nan 0.000 0.270 144 P C 0.679 177.965 177.300 -0.022 0.000 1.227 144 P CA -0.033 63.063 63.100 -0.008 0.000 0.788 144 P CB 0.963 32.630 31.700 -0.055 0.000 0.926 145 K N -0.085 120.298 120.400 -0.029 0.000 2.211 145 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 145 K C 1.840 178.391 176.600 -0.083 0.000 1.047 145 K CA 2.083 58.350 56.287 -0.034 0.000 0.935 145 K CB -1.256 31.225 32.500 -0.031 0.000 0.728 145 K HN 0.277 nan 8.250 nan 0.000 0.452 146 T N -0.755 113.736 114.554 -0.105 0.000 2.929 146 T HA -0.090 4.260 4.350 -0.000 0.000 0.271 146 T C 1.585 176.134 174.700 -0.252 0.000 1.085 146 T CA 1.406 63.417 62.100 -0.148 0.000 1.125 146 T CB -0.418 68.381 68.868 -0.115 0.000 0.874 146 T HN 0.520 nan 8.240 nan 0.000 0.494 147 C N 0.688 119.809 119.300 -0.298 0.000 2.504 147 C HA 0.181 4.640 4.460 -0.000 0.000 0.279 147 C C 2.743 177.331 174.990 -0.671 0.000 1.358 147 C CA 0.415 59.073 59.018 -0.600 0.000 1.747 147 C CB -0.708 26.645 27.740 -0.646 0.000 2.037 147 C HN 0.651 nan 8.230 nan 0.000 0.503 148 V N -0.003 119.800 119.914 -0.185 0.000 2.488 148 V HA -0.086 4.033 4.120 -0.000 0.000 0.246 148 V C 1.807 177.876 176.094 -0.042 0.000 1.046 148 V CA 2.319 64.692 62.300 0.122 0.000 1.053 148 V CB -0.873 31.075 31.823 0.208 0.000 0.679 148 V HN 0.291 nan 8.190 nan 0.000 0.458 149 D N 0.521 120.836 120.400 -0.142 0.000 2.149 149 D HA -0.127 4.513 4.640 -0.000 0.000 0.198 149 D C 1.926 178.044 176.300 -0.303 0.000 0.990 149 D CA 1.540 55.436 54.000 -0.172 0.000 0.839 149 D CB -0.194 40.510 40.800 -0.159 0.000 0.948 149 D HN 0.457 nan 8.370 nan 0.000 0.460 150 L N -0.310 120.616 121.223 -0.495 0.000 2.095 150 L HA -0.051 4.289 4.340 -0.000 0.000 0.204 150 L C 2.011 178.296 176.870 -0.974 0.000 1.080 150 L CA 1.064 55.354 54.840 -0.916 0.000 0.759 150 L CB -0.501 40.889 42.059 -1.113 0.000 0.914 150 L HN 0.122 nan 8.230 nan 0.000 0.439 151 W N -0.147 120.847 121.300 -0.510 0.000 2.358 151 W HA -0.121 4.538 4.660 -0.000 0.000 0.303 151 W C 2.492 178.887 176.519 -0.206 0.000 1.208 151 W CA 1.032 58.215 57.345 -0.270 0.000 1.274 151 W CB -0.857 28.478 29.460 -0.209 0.000 1.138 151 W HN 0.152 nan 8.180 nan 0.000 0.515 152 I N 0.057 120.645 120.570 0.029 0.000 2.226 152 I HA -0.186 3.984 4.170 -0.000 0.000 0.245 152 I C 2.694 178.796 176.117 -0.026 0.000 1.100 152 I CA 1.698 62.993 61.300 -0.007 0.000 1.374 152 I CB -1.234 36.756 38.000 -0.017 0.000 1.057 152 I HN -0.080 nan 8.210 nan 0.000 0.413 153 G N 0.084 108.813 108.800 -0.118 0.000 2.448 153 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.219 153 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.219 153 G C 1.178 176.103 174.900 0.043 0.000 1.127 153 G CA 0.265 45.299 45.100 -0.111 0.000 0.766 153 G HN 0.351 nan 8.290 nan 0.000 0.552 154 W N -0.323 120.993 121.300 0.026 0.000 3.003 154 W HA 0.375 5.035 4.660 -0.000 0.000 0.257 154 W C 1.752 178.275 176.519 0.007 0.000 1.308 154 W CA 0.323 57.684 57.345 0.027 0.000 1.529 154 W CB -0.230 29.266 29.460 0.060 0.000 1.115 154 W HN 0.393 nan 8.180 nan 0.000 0.659 155 G N -0.919 107.988 108.800 0.179 0.000 2.260 155 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.179 155 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.179 155 G C -0.173 174.735 174.900 0.014 0.000 1.002 155 G CA -0.320 44.829 45.100 0.083 0.000 0.677 155 G HN -0.079 nan 8.290 nan 0.000 0.486 156 V N 3.668 123.565 119.914 -0.028 0.000 2.529 156 V HA 0.316 4.436 4.120 -0.000 0.000 0.292 156 V C -1.197 174.837 176.094 -0.101 0.000 1.028 156 V CA -0.902 61.296 62.300 -0.170 0.000 1.074 156 V CB 0.708 32.251 31.823 -0.467 0.000 0.958 156 V HN 0.271 nan 8.190 nan 0.000 0.481 157 P HA 0.009 nan 4.420 nan 0.000 0.262 157 P C 0.795 178.074 177.300 -0.036 0.000 1.182 157 P CA -0.107 62.969 63.100 -0.041 0.000 0.761 157 P CB 0.454 32.137 31.700 -0.027 0.000 0.795 158 K N 3.449 123.841 120.400 -0.014 0.000 2.218 158 K HA -0.202 4.117 4.320 -0.000 0.000 0.205 158 K C 1.038 177.642 176.600 0.008 0.000 1.046 158 K CA 1.615 57.903 56.287 0.001 0.000 0.933 158 K CB -0.304 32.198 32.500 0.003 0.000 0.728 158 K HN 0.403 nan 8.250 nan 0.000 0.454 159 E N 0.865 121.066 120.200 0.002 0.000 2.152 159 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 159 E C 1.687 178.294 176.600 0.012 0.000 0.983 159 E CA 0.624 57.027 56.400 0.006 0.000 0.818 159 E CB 0.041 29.742 29.700 0.002 0.000 0.758 159 E HN 0.324 nan 8.360 nan 0.000 0.467 160 R N -0.180 120.327 120.500 0.011 0.000 2.335 160 R HA 0.141 4.481 4.340 -0.000 0.000 0.223 160 R C -0.339 175.997 176.300 0.061 0.000 0.940 160 R CA -0.220 55.900 56.100 0.034 0.000 1.086 160 R CB 0.171 30.499 30.300 0.048 0.000 1.073 160 R HN 0.056 nan 8.270 nan 0.000 0.504 161 C N 0.989 120.319 119.300 0.049 0.000 2.351 161 C HA 0.502 4.962 4.460 -0.000 0.000 0.326 161 C C 0.153 175.197 174.990 0.091 0.000 1.272 161 C CA -0.964 58.111 59.018 0.094 0.000 1.650 161 C CB 0.666 28.480 27.740 0.124 0.000 2.257 161 C HN 0.305 nan 8.230 nan 0.000 0.505 162 I N 3.621 124.255 120.570 0.107 0.000 2.355 162 I HA 0.279 4.449 4.170 -0.000 0.000 0.288 162 I C -0.177 176.013 176.117 0.123 0.000 0.999 162 I CA -0.274 61.076 61.300 0.083 0.000 1.163 162 I CB 1.077 39.103 38.000 0.042 0.000 1.316 162 I HN 0.324 nan 8.210 nan 0.000 0.454 163 V N 7.306 127.275 119.914 0.091 0.000 2.555 163 V HA 0.251 4.371 4.120 -0.000 0.000 0.286 163 V C 0.290 176.418 176.094 0.058 0.000 1.044 163 V CA -0.418 61.931 62.300 0.082 0.000 1.026 163 V CB 1.322 33.173 31.823 0.046 0.000 0.981 163 V HN 0.547 nan 8.190 nan 0.000 0.480 164 V N 2.631 122.583 119.914 0.063 0.000 2.864 164 V HA 0.772 4.892 4.120 -0.000 0.000 0.314 164 V C -0.549 175.539 176.094 -0.010 0.000 1.073 164 V CA -0.991 61.330 62.300 0.034 0.000 0.956 164 V CB 1.983 33.854 31.823 0.080 0.000 1.023 164 V HN 0.808 nan 8.190 nan 0.000 0.435 165 K N 1.802 122.182 120.400 -0.034 0.000 2.444 165 K HA 0.606 4.926 4.320 -0.000 0.000 0.252 165 K C -3.009 173.543 176.600 -0.079 0.000 0.993 165 K CA -2.143 54.106 56.287 -0.063 0.000 0.847 165 K CB 2.618 35.088 32.500 -0.051 0.000 1.340 165 K HN 0.456 nan 8.250 nan 0.000 0.446 166 P HA -0.026 nan 4.420 nan 0.000 0.263 166 P C 0.378 177.649 177.300 -0.048 0.000 1.195 166 P CA 1.019 64.064 63.100 -0.093 0.000 0.762 166 P CB 0.431 32.071 31.700 -0.100 0.000 0.799 167 G N 2.644 111.426 108.800 -0.031 0.000 2.391 167 G HA2 -0.161 3.798 3.960 -0.000 0.000 0.204 167 G HA3 -0.161 3.798 3.960 -0.000 0.000 0.204 167 G C -0.149 174.726 174.900 -0.042 0.000 1.012 167 G CA -0.479 44.616 45.100 -0.008 0.000 0.651 167 G HN 0.484 nan 8.290 nan 0.000 0.494 168 D N 1.340 121.705 120.400 -0.059 0.000 2.455 168 D HA 0.432 5.072 4.640 -0.000 0.000 0.241 168 D C 0.755 176.971 176.300 -0.140 0.000 1.138 168 D CA 0.967 54.921 54.000 -0.076 0.000 0.877 168 D CB 1.772 42.542 40.800 -0.050 0.000 1.187 168 D HN 0.991 nan 8.370 nan 0.000 0.451 169 V N -0.160 119.649 119.914 -0.175 0.000 2.487 169 V HA 0.601 4.721 4.120 -0.000 0.000 0.298 169 V C -0.244 175.752 176.094 -0.163 0.000 1.028 169 V CA -0.892 61.244 62.300 -0.274 0.000 0.860 169 V CB 1.765 33.332 31.823 -0.427 0.000 0.991 169 V HN 0.174 nan 8.190 nan 0.000 0.427 170 V N 4.151 123.979 119.914 -0.143 0.000 2.409 170 V HA 0.512 4.632 4.120 -0.000 0.000 0.291 170 V C 0.029 176.073 176.094 -0.083 0.000 1.020 170 V CA -0.661 61.583 62.300 -0.093 0.000 0.848 170 V CB 1.637 33.413 31.823 -0.077 0.000 0.990 170 V HN 0.998 nan 8.190 nan 0.000 0.430 171 K N 3.453 123.817 120.400 -0.060 0.000 2.211 171 K HA 0.670 4.989 4.320 -0.000 0.000 0.275 171 K C -1.219 175.358 176.600 -0.039 0.000 1.024 171 K CA -0.380 55.883 56.287 -0.040 0.000 0.887 171 K CB 1.498 33.982 32.500 -0.026 0.000 1.084 171 K HN 0.513 nan 8.250 nan 0.000 0.463 172 V N 6.283 126.175 119.914 -0.036 0.000 2.325 172 V HA 0.171 4.291 4.120 -0.000 0.000 0.280 172 V C 0.040 176.116 176.094 -0.031 0.000 1.016 172 V CA -0.739 61.533 62.300 -0.045 0.000 0.818 172 V CB 0.841 32.621 31.823 -0.071 0.000 1.019 172 V HN 0.974 nan 8.190 nan 0.000 0.434 173 K N 3.348 123.734 120.400 -0.023 0.000 1.824 173 K HA -0.279 4.040 4.320 -0.000 0.000 0.120 173 K C 1.151 177.753 176.600 0.002 0.000 1.268 173 K CA 2.190 58.472 56.287 -0.009 0.000 0.420 173 K CB -0.750 31.745 32.500 -0.009 0.000 0.586 173 K HN 0.948 nan 8.250 nan 0.000 0.907 174 D N 0.881 121.288 120.400 0.011 0.000 2.340 174 D HA 0.064 4.704 4.640 -0.000 0.000 0.220 174 D C 0.312 176.629 176.300 0.027 0.000 1.039 174 D CA 0.492 54.506 54.000 0.024 0.000 0.866 174 D CB -0.291 40.529 40.800 0.034 0.000 0.913 174 D HN 0.402 nan 8.370 nan 0.000 0.523 175 I N 1.240 121.819 120.570 0.015 0.000 2.297 175 I HA 0.132 4.302 4.170 -0.000 0.000 0.291 175 I C 0.251 176.390 176.117 0.036 0.000 1.033 175 I CA -0.621 60.694 61.300 0.025 0.000 1.253 175 I CB 0.979 38.984 38.000 0.008 0.000 1.396 175 I HN -0.120 nan 8.210 nan 0.000 0.476 176 E N 7.679 127.913 120.200 0.056 0.000 2.052 176 E HA 0.331 4.681 4.350 -0.000 0.000 0.283 176 E C -0.726 175.924 176.600 0.084 0.000 1.071 176 E CA -0.523 55.917 56.400 0.066 0.000 0.851 176 E CB 0.685 30.456 29.700 0.118 0.000 1.066 176 E HN 0.513 nan 8.360 nan 0.000 0.396 177 I N 5.210 125.771 120.570 -0.015 0.000 2.312 177 I HA 0.156 4.325 4.170 -0.000 0.000 0.291 177 I C 0.217 176.245 176.117 -0.149 0.000 1.031 177 I CA -0.443 60.769 61.300 -0.147 0.000 1.293 177 I CB 0.624 38.492 38.000 -0.220 0.000 1.403 177 I HN 0.419 nan 8.210 nan 0.000 0.484 178 H N 5.466 124.367 119.070 -0.280 0.000 2.517 178 H HA 0.492 5.047 4.556 -0.000 0.000 0.317 178 H C -0.209 174.996 175.328 -0.205 0.000 1.080 178 H CA -0.722 55.193 56.048 -0.221 0.000 1.301 178 H CB 1.812 31.402 29.762 -0.286 0.000 1.425 178 H HN 0.685 nan 8.280 nan 0.000 0.471 179 A N 5.676 128.459 122.820 -0.063 0.000 2.276 179 A HA 0.505 4.825 4.320 -0.000 0.000 0.300 179 A C -0.262 177.217 177.584 -0.174 0.000 1.235 179 A CA -0.428 51.545 52.037 -0.106 0.000 0.867 179 A CB 0.198 19.166 19.000 -0.052 0.000 1.137 179 A HN 0.616 nan 8.150 nan 0.000 0.527 180 L N 1.162 122.209 121.223 -0.294 0.000 2.257 180 L HA 0.428 4.768 4.340 -0.000 0.000 0.257 180 L C -0.787 175.905 176.870 -0.296 0.000 1.033 180 L CA -1.254 53.414 54.840 -0.286 0.000 0.835 180 L CB 1.622 43.372 42.059 -0.515 0.000 1.398 180 L HN 0.611 nan 8.230 nan 0.000 0.429 181 D N 1.068 121.354 120.400 -0.189 0.000 2.425 181 D HA 0.385 5.025 4.640 -0.000 0.000 0.247 181 D C -0.101 175.696 176.300 -0.838 0.000 1.147 181 D CA 0.165 53.941 54.000 -0.375 0.000 0.879 181 D CB 1.042 41.691 40.800 -0.252 0.000 1.179 181 D HN 0.585 nan 8.370 nan 0.000 0.456 182 A N 2.353 124.704 122.820 -0.782 0.000 2.252 182 A HA 0.724 5.044 4.320 -0.000 0.000 0.305 182 A C -0.853 176.153 177.584 -0.963 0.000 1.097 182 A CA -0.669 50.866 52.037 -0.837 0.000 0.849 182 A CB 0.552 19.295 19.000 -0.429 0.000 1.142 182 A HN 0.556 nan 8.150 nan 0.000 0.499 183 F N 0.320 120.222 119.950 -0.081 0.000 2.553 183 F HA 0.382 4.909 4.527 -0.000 0.000 0.335 183 F C -0.281 175.527 175.800 0.013 0.000 1.148 183 F CA -0.576 57.380 58.000 -0.073 0.000 0.963 183 F CB 1.840 40.757 39.000 -0.139 0.000 1.217 183 F HN 0.605 nan 8.300 nan 0.000 0.441 184 D N 1.508 121.985 120.400 0.129 0.000 2.272 184 D HA 0.448 5.088 4.640 -0.000 0.000 0.247 184 D C 0.537 176.817 176.300 -0.034 0.000 0.990 184 D CA -0.373 53.676 54.000 0.081 0.000 0.931 184 D CB 1.595 42.397 40.800 0.003 0.000 1.195 184 D HN 0.208 nan 8.370 nan 0.000 0.477 185 R N 0.548 120.914 120.500 -0.224 0.000 1.654 185 R HA 0.384 4.723 4.340 -0.000 0.000 0.124 185 R C 0.179 176.409 176.300 -0.117 0.000 1.833 185 R CA 0.188 56.147 56.100 -0.235 0.000 1.809 185 R CB -0.582 29.462 30.300 -0.427 0.000 1.113 185 R HN 0.539 nan 8.270 nan 0.000 0.531 207 D N 0.670 121.027 120.400 -0.072 0.000 2.234 207 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 207 D C 1.869 178.129 176.300 -0.067 0.000 0.962 207 D CA 0.653 54.615 54.000 -0.062 0.000 0.855 207 D CB 0.611 41.379 40.800 -0.053 0.000 0.951 207 D HN 0.237 nan 8.370 nan 0.000 0.500 208 R N -0.205 120.252 120.500 -0.072 0.000 2.167 208 R HA 0.380 4.720 4.340 -0.000 0.000 0.201 208 R C 0.479 176.744 176.300 -0.058 0.000 1.024 208 R CA 0.309 56.373 56.100 -0.061 0.000 1.053 208 R CB 0.880 31.150 30.300 -0.050 0.000 0.987 208 R HN -0.061 nan 8.270 nan 0.000 0.493 209 A N 0.874 123.632 122.820 -0.103 0.000 2.520 209 A HA 0.579 4.899 4.320 -0.000 0.000 0.298 209 A C -0.828 176.622 177.584 -0.222 0.000 1.051 209 A CA -0.661 51.294 52.037 -0.136 0.000 0.690 209 A CB 1.705 20.591 19.000 -0.190 0.000 1.281 209 A HN -0.001 nan 8.150 nan 0.000 0.402 210 V N -0.649 119.092 119.914 -0.289 0.000 3.040 210 V HA 0.795 4.915 4.120 -0.000 0.000 0.312 210 V C -0.924 174.846 176.094 -0.541 0.000 1.115 210 V CA -1.220 60.822 62.300 -0.431 0.000 0.998 210 V CB 2.119 33.652 31.823 -0.484 0.000 1.042 210 V HN 0.730 nan 8.190 nan 0.000 0.433 211 N N 0.771 119.140 118.700 -0.552 0.000 2.405 211 N HA 0.648 5.388 4.740 -0.000 0.000 0.299 211 N C -1.571 173.531 175.510 -0.680 0.000 1.075 211 N CA -0.267 52.463 53.050 -0.533 0.000 0.884 211 N CB 1.271 39.522 38.487 -0.392 0.000 1.194 211 N HN 0.769 nan 8.380 nan 0.000 0.491 212 Y N 0.748 120.799 120.300 -0.415 0.000 2.341 212 Y HA 0.472 5.022 4.550 -0.000 0.000 0.337 212 Y C -0.223 175.239 175.900 -0.729 0.000 1.014 212 Y CA -0.928 56.809 58.100 -0.606 0.000 1.111 212 Y CB 1.249 39.283 38.460 -0.710 0.000 1.194 212 Y HN 0.307 nan 8.280 nan 0.000 0.462 213 L N 4.801 125.712 121.223 -0.519 0.000 2.298 213 L HA 0.582 4.922 4.340 -0.000 0.000 0.284 213 L C -1.759 174.849 176.870 -0.437 0.000 1.013 213 L CA -0.533 54.061 54.840 -0.410 0.000 0.824 213 L CB 0.052 41.890 42.059 -0.369 0.000 1.221 213 L HN 0.377 nan 8.230 nan 0.000 0.418 214 F N 4.554 124.417 119.950 -0.145 0.000 2.335 214 F HA 0.417 4.944 4.527 -0.000 0.000 0.365 214 F C 0.491 176.171 175.800 -0.201 0.000 1.122 214 F CA -0.493 57.402 58.000 -0.174 0.000 1.151 214 F CB 0.665 39.520 39.000 -0.242 0.000 1.282 214 F HN 0.304 nan 8.300 nan 0.000 0.513 215 K N 2.729 123.134 120.400 0.009 0.000 2.267 215 K HA 0.302 4.622 4.320 -0.000 0.000 0.282 215 K C 0.319 176.931 176.600 0.020 0.000 1.078 215 K CA -0.394 55.889 56.287 -0.007 0.000 0.903 215 K CB 0.850 33.348 32.500 -0.003 0.000 1.111 215 K HN 0.635 nan 8.250 nan 0.000 0.475 216 T N -0.369 114.184 114.554 -0.001 0.000 2.952 216 T HA 0.348 4.698 4.350 -0.000 0.000 0.286 216 T C -1.960 172.801 174.700 0.101 0.000 1.024 216 T CA -2.209 59.915 62.100 0.040 0.000 1.029 216 T CB 1.580 70.460 68.868 0.018 0.000 1.094 216 T HN 0.125 nan 8.240 nan 0.000 0.515 217 P HA 0.113 nan 4.420 nan 0.000 0.222 217 P C 1.401 178.793 177.300 0.154 0.000 1.147 217 P CA 0.827 63.994 63.100 0.111 0.000 0.790 217 P CB -0.215 31.538 31.700 0.088 0.000 0.780 218 G N -1.892 107.038 108.800 0.217 0.000 2.939 218 G HA2 0.447 4.407 3.960 -0.000 0.000 0.210 218 G HA3 0.447 4.407 3.960 -0.000 0.000 0.210 218 G C 0.520 175.716 174.900 0.494 0.000 1.160 218 G CA 0.451 45.722 45.100 0.286 0.000 0.770 218 G HN 0.569 nan 8.290 nan 0.000 0.543 219 G N -0.870 108.226 108.800 0.494 0.000 2.352 219 G HA2 0.465 4.425 3.960 -0.000 0.000 0.302 219 G HA3 0.465 4.425 3.960 -0.000 0.000 0.302 219 G C -0.706 174.323 174.900 0.214 0.000 1.370 219 G CA -0.018 45.407 45.100 0.542 0.000 0.918 219 G HN 0.941 nan 8.290 nan 0.000 0.610 220 S N -1.335 114.389 115.700 0.040 0.000 2.621 220 S HA 0.856 5.325 4.470 -0.000 0.000 0.302 220 S C -0.905 173.563 174.600 -0.220 0.000 1.093 220 S CA -0.819 57.298 58.200 -0.138 0.000 1.017 220 S CB 2.144 65.294 63.200 -0.083 0.000 1.077 220 S HN 1.869 nan 8.310 nan 0.000 0.517 221 L N 1.949 123.059 121.223 -0.187 0.000 2.441 221 L HA 0.520 4.860 4.340 -0.000 0.000 0.270 221 L C -1.758 175.173 176.870 0.102 0.000 0.973 221 L CA -0.662 54.133 54.840 -0.074 0.000 0.842 221 L CB 1.542 43.498 42.059 -0.173 0.000 1.239 221 L HN 0.864 nan 8.230 nan 0.000 0.406 222 Y N 4.993 125.263 120.300 -0.049 0.000 2.383 222 Y HA 0.378 4.928 4.550 -0.000 0.000 0.344 222 Y C -0.638 175.307 175.900 0.076 0.000 0.986 222 Y CA -0.025 58.068 58.100 -0.012 0.000 1.175 222 Y CB 0.259 38.668 38.460 -0.086 0.000 1.152 222 Y HN 0.651 nan 8.280 nan 0.000 0.511 223 H N 4.885 123.858 119.070 -0.161 0.000 2.638 223 H HA 0.194 4.750 4.556 -0.000 0.000 0.303 223 H C 0.306 175.613 175.328 -0.035 0.000 1.034 223 H CA 0.210 56.310 56.048 0.087 0.000 1.225 223 H CB 1.467 31.445 29.762 0.360 0.000 1.394 223 H HN 0.808 nan 8.280 nan 0.000 0.477 224 S N 2.672 118.444 115.700 0.121 0.000 2.558 224 S HA 0.165 4.634 4.470 -0.000 0.000 0.217 224 S C 1.360 176.139 174.600 0.298 0.000 0.975 224 S CA 0.428 58.787 58.200 0.264 0.000 0.912 224 S CB 0.130 63.627 63.200 0.494 0.000 0.776 224 S HN 0.978 nan 8.310 nan 0.000 0.526 225 G N 2.239 111.284 108.800 0.409 0.000 2.565 225 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.295 225 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.295 225 G C 0.082 175.202 174.900 0.368 0.000 1.165 225 G CA 0.491 45.867 45.100 0.459 0.000 0.977 225 G HN 0.488 nan 8.290 nan 0.000 0.546 226 D N 1.219 121.719 120.400 0.166 0.000 2.501 226 D HA 0.436 5.075 4.640 -0.000 0.000 0.226 226 D C 0.847 177.085 176.300 -0.103 0.000 1.198 226 D CA 0.513 54.552 54.000 0.065 0.000 0.830 226 D CB -0.183 40.601 40.800 -0.026 0.000 1.014 226 D HN 0.355 nan 8.370 nan 0.000 0.496 227 S N 0.224 115.944 115.700 0.033 0.000 2.560 227 S HA 0.067 4.536 4.470 -0.000 0.000 0.284 227 S C 0.286 174.973 174.600 0.145 0.000 1.327 227 S CA -0.106 58.171 58.200 0.129 0.000 1.055 227 S CB 0.512 63.911 63.200 0.331 0.000 0.868 227 S HN 0.341 nan 8.310 nan 0.000 0.506 228 H N -0.017 119.166 119.070 0.189 0.000 2.548 228 H HA 0.260 4.816 4.556 -0.000 0.000 0.366 228 H C -0.219 175.276 175.328 0.277 0.000 1.433 228 H CA -0.152 56.019 56.048 0.205 0.000 1.443 228 H CB 0.192 30.036 29.762 0.136 0.000 1.594 228 H HN 0.627 nan 8.280 nan 0.000 0.608 229 Y N 0.047 120.531 120.300 0.306 0.000 2.397 229 Y HA 0.253 4.803 4.550 -0.000 0.000 0.335 229 Y C 0.189 176.077 175.900 -0.020 0.000 1.213 229 Y CA 0.438 58.691 58.100 0.255 0.000 1.391 229 Y CB 0.585 39.157 38.460 0.187 0.000 1.293 229 Y HN 0.459 nan 8.280 nan 0.000 0.557 230 S N 3.267 118.288 115.700 -1.132 0.000 2.556 230 S HA 0.307 4.777 4.470 -0.000 0.000 0.271 230 S C 0.030 173.951 174.600 -1.131 0.000 1.135 230 S CA -0.928 56.592 58.200 -1.134 0.000 0.858 230 S CB 0.974 63.046 63.200 -1.881 0.000 1.114 230 S HN 0.819 nan 8.310 nan 0.000 0.468 231 N N 1.318 119.645 118.700 -0.622 0.000 2.309 231 N HA -0.023 4.716 4.740 -0.000 0.000 0.182 231 N C 0.651 175.815 175.510 -0.578 0.000 1.018 231 N CA 1.126 53.898 53.050 -0.464 0.000 0.876 231 N CB -0.324 37.945 38.487 -0.363 0.000 0.972 231 N HN 0.648 nan 8.380 nan 0.000 0.434 232 Y N -0.307 119.590 120.300 -0.670 0.000 2.632 232 Y HA -0.031 4.519 4.550 -0.000 0.000 0.301 232 Y C 1.208 176.720 175.900 -0.647 0.000 1.172 232 Y CA 0.140 57.906 58.100 -0.557 0.000 1.328 232 Y CB -0.316 37.929 38.460 -0.358 0.000 1.016 232 Y HN 0.039 nan 8.280 nan 0.000 0.529 233 Y N -0.889 119.115 120.300 -0.492 0.000 2.293 233 Y HA -0.199 4.351 4.550 -0.000 0.000 0.291 233 Y C 2.380 178.144 175.900 -0.226 0.000 1.137 233 Y CA 0.579 58.488 58.100 -0.318 0.000 1.202 233 Y CB -0.823 37.412 38.460 -0.375 0.000 0.990 233 Y HN 0.135 nan 8.280 nan 0.000 0.537 234 A N -0.128 122.642 122.820 -0.084 0.000 1.968 234 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 234 A C 2.306 179.862 177.584 -0.046 0.000 1.169 234 A CA 1.556 53.557 52.037 -0.060 0.000 0.638 234 A CB -0.532 18.415 19.000 -0.088 0.000 0.812 234 A HN 0.396 nan 8.150 nan 0.000 0.446 235 K N -0.619 119.728 120.400 -0.089 0.000 2.026 235 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 235 K C 1.777 178.457 176.600 0.133 0.000 1.048 235 K CA 1.808 58.099 56.287 0.007 0.000 0.929 235 K CB -0.363 32.188 32.500 0.084 0.000 0.713 235 K HN 0.761 nan 8.250 nan 0.000 0.439 236 H N -1.446 117.744 119.070 0.200 0.000 2.423 236 H HA -0.042 4.513 4.556 -0.000 0.000 0.297 236 H C 2.058 177.489 175.328 0.172 0.000 1.075 236 H CA 0.573 56.785 56.048 0.274 0.000 1.342 236 H CB 0.015 29.964 29.762 0.313 0.000 1.395 236 H HN 0.431 nan 8.280 nan 0.000 0.530 237 G N 0.882 109.782 108.800 0.167 0.000 2.408 237 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 237 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 237 G C 1.519 176.455 174.900 0.061 0.000 1.150 237 G CA 0.687 45.829 45.100 0.071 0.000 0.776 237 G HN 0.336 nan 8.290 nan 0.000 0.542 238 N N 0.762 119.492 118.700 0.050 0.000 2.216 238 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 238 N C 2.074 177.578 175.510 -0.010 0.000 1.017 238 N CA 0.981 54.043 53.050 0.020 0.000 0.861 238 N CB -0.192 38.301 38.487 0.011 0.000 0.986 238 N HN 0.489 nan 8.380 nan 0.000 0.428 239 E N -0.531 119.647 120.200 -0.036 0.000 2.112 239 E HA 0.009 4.359 4.350 -0.000 0.000 0.190 239 E C 0.090 176.466 176.600 -0.372 0.000 0.979 239 E CA 0.713 56.980 56.400 -0.223 0.000 0.814 239 E CB 0.200 29.712 29.700 -0.314 0.000 0.762 239 E HN 0.428 nan 8.360 nan 0.000 0.460 240 H N -0.304 118.790 119.070 0.040 0.000 2.670 240 H HA 0.263 4.818 4.556 -0.000 0.000 0.361 240 H C -0.456 174.868 175.328 -0.006 0.000 1.169 240 H CA -0.633 55.410 56.048 -0.007 0.000 1.198 240 H CB 1.283 31.024 29.762 -0.035 0.000 1.700 240 H HN -0.058 nan 8.280 nan 0.000 0.542 241 Q N 2.289 122.155 119.800 0.110 0.000 2.390 241 Q HA 0.303 4.643 4.340 -0.000 0.000 0.249 241 Q C -0.815 175.200 176.000 0.025 0.000 0.996 241 Q CA -0.509 55.330 55.803 0.059 0.000 0.899 241 Q CB 0.048 28.820 28.738 0.056 0.000 1.216 241 Q HN 0.504 nan 8.270 nan 0.000 0.465 242 I N 3.579 124.146 120.570 -0.005 0.000 2.354 242 I HA 0.158 4.328 4.170 -0.000 0.000 0.292 242 I C 0.622 176.646 176.117 -0.155 0.000 0.989 242 I CA -0.467 60.792 61.300 -0.068 0.000 1.188 242 I CB 1.411 39.364 38.000 -0.079 0.000 1.342 242 I HN 0.480 nan 8.210 nan 0.000 0.457 243 D N 4.325 124.555 120.400 -0.283 0.000 2.355 243 D HA 0.096 4.736 4.640 -0.000 0.000 0.233 243 D C 0.351 176.258 176.300 -0.656 0.000 0.997 243 D CA 1.300 54.923 54.000 -0.628 0.000 0.920 243 D CB 0.425 40.528 40.800 -1.162 0.000 1.063 243 D HN 0.164 nan 8.370 nan 0.000 0.465 244 V N 0.942 120.541 119.914 -0.524 0.000 2.513 244 V HA 0.676 4.796 4.120 -0.000 0.000 0.299 244 V C -0.190 175.735 176.094 -0.282 0.000 1.035 244 V CA -0.899 61.152 62.300 -0.414 0.000 0.889 244 V CB 1.530 33.138 31.823 -0.359 0.000 0.988 244 V HN 0.212 nan 8.190 nan 0.000 0.440 245 A N 5.499 128.118 122.820 -0.334 0.000 2.355 245 A HA 0.917 5.237 4.320 -0.000 0.000 0.317 245 A C -1.062 176.296 177.584 -0.377 0.000 1.094 245 A CA -0.546 51.323 52.037 -0.280 0.000 0.764 245 A CB 1.042 19.816 19.000 -0.376 0.000 1.230 245 A HN 0.788 nan 8.150 nan 0.000 0.448 246 L N 2.103 123.114 121.223 -0.354 0.000 2.333 246 L HA 0.721 5.061 4.340 -0.000 0.000 0.280 246 L C 0.484 176.974 176.870 -0.634 0.000 1.004 246 L CA -0.387 54.006 54.840 -0.745 0.000 0.820 246 L CB 2.342 43.778 42.059 -1.038 0.000 1.247 246 L HN 0.846 nan 8.230 nan 0.000 0.416 247 G N 0.730 109.161 108.800 -0.615 0.000 2.591 247 G HA2 0.421 4.381 3.960 -0.000 0.000 0.306 247 G HA3 0.421 4.381 3.960 -0.000 0.000 0.306 247 G C -1.026 173.995 174.900 0.201 0.000 1.334 247 G CA -0.385 44.639 45.100 -0.128 0.000 0.981 247 G HN 0.395 nan 8.290 nan 0.000 0.491 248 S N 1.043 117.018 115.700 0.459 0.000 2.429 248 S HA 0.234 4.704 4.470 -0.000 0.000 0.292 248 S C -0.579 174.246 174.600 0.374 0.000 1.183 248 S CA -0.196 58.315 58.200 0.519 0.000 1.088 248 S CB -0.306 63.098 63.200 0.339 0.000 1.018 248 S HN 0.452 nan 8.310 nan 0.000 0.511 249 Y N 2.867 123.347 120.300 0.300 0.000 2.519 249 Y HA 0.760 5.310 4.550 -0.000 0.000 0.324 249 Y C 0.417 176.472 175.900 0.257 0.000 1.214 249 Y CA -0.164 58.059 58.100 0.205 0.000 1.260 249 Y CB 1.345 39.870 38.460 0.109 0.000 1.311 249 Y HN 0.706 nan 8.280 nan 0.000 0.505 250 G N 2.416 110.910 108.800 -0.509 0.000 2.350 250 G HA2 0.234 4.194 3.960 -0.000 0.000 0.305 250 G HA3 0.234 4.194 3.960 -0.000 0.000 0.305 250 G C -2.052 172.741 174.900 -0.179 0.000 1.479 250 G CA -1.181 43.798 45.100 -0.202 0.000 0.949 250 G HN 0.589 nan 8.290 nan 0.000 0.651 251 E N 0.808 121.014 120.200 0.010 0.000 2.089 251 E HA 0.319 4.668 4.350 -0.000 0.000 0.284 251 E C 0.250 176.837 176.600 -0.022 0.000 1.023 251 E CA -0.531 55.857 56.400 -0.019 0.000 0.819 251 E CB 0.253 29.937 29.700 -0.026 0.000 1.076 251 E HN 0.369 nan 8.360 nan 0.000 0.396 252 N N 6.031 124.733 118.700 0.004 0.000 2.452 252 N HA 0.124 4.863 4.740 -0.000 0.000 0.266 252 N C -2.189 173.228 175.510 -0.154 0.000 1.175 252 N CA -0.938 52.090 53.050 -0.036 0.000 0.945 252 N CB 0.659 39.188 38.487 0.070 0.000 1.063 252 N HN 0.378 nan 8.380 nan 0.000 0.472 253 P HA 0.039 nan 4.420 nan 0.000 0.271 253 P C 0.134 177.374 177.300 -0.100 0.000 1.233 253 P CA -0.256 62.713 63.100 -0.218 0.000 0.789 253 P CB 0.704 32.230 31.700 -0.290 0.000 0.951 254 R N 1.196 121.655 120.500 -0.069 0.000 2.473 254 R HA 0.238 4.578 4.340 -0.000 0.000 0.315 254 R C 0.913 177.200 176.300 -0.022 0.000 0.972 254 R CA 1.225 57.305 56.100 -0.033 0.000 1.047 254 R CB -1.170 29.115 30.300 -0.025 0.000 0.932 254 R HN 0.834 nan 8.270 nan 0.000 0.411 255 G N 4.197 112.994 108.800 -0.005 0.000 2.136 255 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.242 255 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.242 255 G C -0.199 174.713 174.900 0.019 0.000 0.989 255 G CA -0.085 45.020 45.100 0.007 0.000 0.682 255 G HN 0.486 nan 8.290 nan 0.000 0.522 256 I N 0.807 121.392 120.570 0.025 0.000 2.533 256 I HA 0.480 4.650 4.170 -0.000 0.000 0.290 256 I C -0.204 175.975 176.117 0.104 0.000 1.056 256 I CA -0.428 60.910 61.300 0.063 0.000 1.057 256 I CB 2.021 40.055 38.000 0.057 0.000 1.240 256 I HN -0.012 nan 8.210 nan 0.000 0.423 257 T N 4.130 118.770 114.554 0.143 0.000 2.991 257 T HA 0.280 4.630 4.350 -0.000 0.000 0.347 257 T C 0.233 175.122 174.700 0.316 0.000 1.122 257 T CA -0.251 61.968 62.100 0.198 0.000 1.062 257 T CB 1.326 70.287 68.868 0.155 0.000 1.043 257 T HN 0.562 nan 8.240 nan 0.000 0.491 258 D N 1.217 121.780 120.400 0.271 0.000 2.399 258 D HA 0.181 4.821 4.640 -0.000 0.000 0.269 258 D C 0.548 176.765 176.300 -0.137 0.000 1.105 258 D CA 0.387 54.462 54.000 0.124 0.000 0.844 258 D CB 0.597 41.464 40.800 0.113 0.000 1.372 258 D HN 0.157 nan 8.370 nan 0.000 0.517 262 S N 0.924 116.845 115.700 0.367 0.000 2.370 262 S HA -0.068 4.402 4.470 -0.000 0.000 0.226 262 S C 2.440 177.095 174.600 0.093 0.000 1.033 262 S CA 1.301 59.636 58.200 0.225 0.000 1.011 262 S CB -1.243 62.085 63.200 0.214 0.000 0.852 262 S HN 1.405 nan 8.310 nan 0.000 0.457 263 A N 2.217 125.092 122.820 0.091 0.000 1.933 263 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 263 A C 1.200 178.776 177.584 -0.013 0.000 1.175 263 A CA 1.228 53.297 52.037 0.053 0.000 0.628 263 A CB -0.789 18.233 19.000 0.038 0.000 0.814 263 A HN 0.492 nan 8.150 nan 0.000 0.444 270 E N 0.829 120.895 120.200 -0.223 0.000 2.072 270 E HA 0.086 4.436 4.350 -0.000 0.000 0.191 270 E C 2.626 179.257 176.600 0.051 0.000 0.985 270 E CA 1.483 57.964 56.400 0.135 0.000 0.801 270 E CB -0.096 29.782 29.700 0.296 0.000 0.750 270 E HN 0.391 nan 8.360 nan 0.000 0.452 271 A N 0.907 123.730 122.820 0.005 0.000 1.898 271 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 271 A C 2.105 179.658 177.584 -0.052 0.000 1.181 271 A CA 0.972 53.014 52.037 0.007 0.000 0.620 271 A CB -0.524 18.510 19.000 0.057 0.000 0.819 271 A HN 0.316 nan 8.150 nan 0.000 0.442 272 L N -1.216 119.907 121.223 -0.167 0.000 2.552 272 L HA -0.001 4.339 4.340 -0.000 0.000 0.227 272 L C 0.389 177.182 176.870 -0.128 0.000 1.146 272 L CA 0.559 55.273 54.840 -0.211 0.000 0.858 272 L CB -0.693 41.096 42.059 -0.450 0.000 0.969 272 L HN 0.536 nan 8.230 nan 0.000 0.451 273 N N -0.769 117.888 118.700 -0.071 0.000 2.714 273 N HA -0.199 4.540 4.740 -0.000 0.000 0.250 273 N C 0.417 175.918 175.510 -0.015 0.000 1.117 273 N CA 0.255 53.307 53.050 0.004 0.000 0.719 273 N CB -0.581 37.924 38.487 0.029 0.000 1.081 273 N HN 0.496 nan 8.380 nan 0.000 0.557 274 A N 0.409 123.157 122.820 -0.120 0.000 2.409 274 A HA 0.162 4.482 4.320 -0.000 0.000 0.246 274 A C 1.206 178.784 177.584 -0.011 0.000 1.099 274 A CA 0.489 52.431 52.037 -0.157 0.000 0.789 274 A CB 0.444 19.247 19.000 -0.328 0.000 1.053 274 A HN 0.339 nan 8.150 nan 0.000 0.503 275 K N -0.700 119.681 120.400 -0.033 0.000 2.399 275 K HA 0.274 4.594 4.320 -0.000 0.000 0.196 275 K C -0.723 175.943 176.600 0.110 0.000 1.117 275 K CA 0.398 56.758 56.287 0.121 0.000 0.965 275 K CB 0.647 33.274 32.500 0.212 0.000 0.983 275 K HN 0.390 nan 8.250 nan 0.000 0.531 276 V N 2.191 122.062 119.914 -0.072 0.000 2.588 276 V HA 0.300 4.420 4.120 -0.000 0.000 0.304 276 V C -0.676 175.244 176.094 -0.290 0.000 1.042 276 V CA -0.957 61.264 62.300 -0.132 0.000 0.877 276 V CB 2.272 33.993 31.823 -0.169 0.000 0.996 276 V HN -0.187 nan 8.190 nan 0.000 0.425 277 V N 6.153 125.899 119.914 -0.280 0.000 2.384 277 V HA 0.544 4.664 4.120 -0.000 0.000 0.287 277 V C -0.344 175.549 176.094 -0.335 0.000 1.020 277 V CA -0.290 61.775 62.300 -0.392 0.000 0.850 277 V CB 1.626 33.141 31.823 -0.512 0.000 0.987 277 V HN 0.699 nan 8.190 nan 0.000 0.436 278 I N 7.733 128.059 120.570 -0.406 0.000 2.418 278 I HA 0.424 4.593 4.170 -0.000 0.000 0.287 278 I C -2.439 173.434 176.117 -0.406 0.000 1.008 278 I CA -2.043 59.035 61.300 -0.369 0.000 1.104 278 I CB 2.765 40.483 38.000 -0.470 0.000 1.264 278 I HN 0.410 nan 8.210 nan 0.000 0.438 279 P HA 0.281 nan 4.420 nan 0.000 0.280 279 P C -1.175 176.150 177.300 0.041 0.000 1.244 279 P CA 0.063 63.067 63.100 -0.160 0.000 0.784 279 P CB 0.858 32.382 31.700 -0.293 0.000 0.913 280 F N 0.412 120.425 119.950 0.106 0.000 2.790 280 F HA 0.491 5.018 4.527 -0.000 0.000 0.337 280 F C 1.371 177.457 175.800 0.476 0.000 1.163 280 F CA -1.930 56.138 58.000 0.113 0.000 0.997 280 F CB -0.322 38.469 39.000 -0.348 0.000 1.437 280 F HN 0.671 nan 8.300 nan 0.000 0.512 281 H N -0.811 118.534 119.070 0.459 0.000 4.737 281 H HA -0.254 4.302 4.556 -0.000 0.000 0.093 281 H C 1.775 177.184 175.328 0.135 0.000 0.595 281 H CA 1.626 57.757 56.048 0.139 0.000 1.158 281 H CB -1.302 28.508 29.762 0.081 0.000 0.523 281 H HN 0.899 nan 8.280 nan 0.000 0.687 282 H N 1.113 120.447 119.070 0.439 0.000 2.518 282 H HA -0.083 4.472 4.556 -0.000 0.000 0.289 282 H C 1.599 177.096 175.328 0.281 0.000 1.051 282 H CA 1.384 57.622 56.048 0.317 0.000 1.280 282 H CB -0.209 29.767 29.762 0.357 0.000 1.380 282 H HN 0.749 nan 8.280 nan 0.000 0.566 283 D N 1.094 121.392 120.400 -0.170 0.000 2.194 283 D HA -0.111 4.529 4.640 -0.000 0.000 0.204 283 D C 2.122 178.331 176.300 -0.151 0.000 0.964 283 D CA 0.258 54.141 54.000 -0.195 0.000 0.846 283 D CB -0.486 40.082 40.800 -0.388 0.000 0.962 283 D HN 0.436 nan 8.370 nan 0.000 0.490 284 I N -0.720 119.714 120.570 -0.226 0.000 2.333 284 I HA 0.047 4.217 4.170 -0.000 0.000 0.246 284 I C 0.238 176.150 176.117 -0.343 0.000 1.106 284 I CA 0.517 61.535 61.300 -0.470 0.000 1.411 284 I CB 0.190 37.674 38.000 -0.860 0.000 1.082 284 I HN -0.052 nan 8.210 nan 0.000 0.420 285 W N 0.342 121.730 121.300 0.148 0.000 2.478 285 W HA 0.266 4.926 4.660 -0.000 0.000 0.318 285 W C 1.811 178.456 176.519 0.210 0.000 1.062 285 W CA -0.346 57.118 57.345 0.198 0.000 1.210 285 W CB 1.229 30.855 29.460 0.277 0.000 1.325 285 W HN -0.008 nan 8.180 nan 0.000 0.496 286 S N 0.852 116.826 115.700 0.457 0.000 2.359 286 S HA -0.315 4.155 4.470 -0.000 0.000 0.224 286 S C 1.577 176.315 174.600 0.231 0.000 1.035 286 S CA 1.800 60.166 58.200 0.277 0.000 1.018 286 S CB -0.493 62.834 63.200 0.211 0.000 0.876 286 S HN 0.686 nan 8.310 nan 0.000 0.448 287 N N 1.289 120.126 118.700 0.228 0.000 2.381 287 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 287 N C 0.777 176.253 175.510 -0.057 0.000 1.025 287 N CA 0.869 53.950 53.050 0.052 0.000 0.888 287 N CB -0.858 37.602 38.487 -0.044 0.000 0.965 287 N HN 0.561 nan 8.380 nan 0.000 0.438 288 F N 0.937 120.986 119.950 0.164 0.000 2.641 288 F HA 0.234 4.761 4.527 -0.000 0.000 0.302 288 F C 1.075 176.944 175.800 0.115 0.000 1.098 288 F CA -0.709 57.369 58.000 0.131 0.000 1.318 288 F CB -0.120 38.989 39.000 0.181 0.000 1.035 288 F HN -0.017 nan 8.300 nan 0.000 0.551 289 Q N 2.243 122.187 119.800 0.239 0.000 2.339 289 Q HA 0.254 4.594 4.340 -0.000 0.000 0.308 289 Q C -0.516 175.574 176.000 0.150 0.000 1.097 289 Q CA 0.070 55.992 55.803 0.198 0.000 1.007 289 Q CB 0.495 29.326 28.738 0.155 0.000 1.051 289 Q HN 0.369 nan 8.270 nan 0.000 0.381 290 A N 4.211 127.140 122.820 0.182 0.000 2.479 290 A HA 0.429 4.749 4.320 -0.000 0.000 0.296 290 A C -1.423 176.297 177.584 0.226 0.000 1.121 290 A CA -0.794 51.307 52.037 0.107 0.000 0.743 290 A CB 1.819 20.710 19.000 -0.182 0.000 1.323 290 A HN 0.770 nan 8.150 nan 0.000 0.415 291 D N 0.671 121.207 120.400 0.226 0.000 2.392 291 D HA 0.501 5.140 4.640 -0.000 0.000 0.228 291 D C -1.949 174.532 176.300 0.301 0.000 1.074 291 D CA -1.846 52.298 54.000 0.241 0.000 0.838 291 D CB 1.617 42.517 40.800 0.168 0.000 1.067 291 D HN 0.061 nan 8.370 nan 0.000 0.511 292 P HA -0.088 nan 4.420 nan 0.000 0.223 292 P C 1.181 178.459 177.300 -0.038 0.000 1.151 292 P CA 0.633 63.718 63.100 -0.026 0.000 0.787 292 P CB 0.356 32.013 31.700 -0.072 0.000 0.788 293 Q N 0.107 119.936 119.800 0.049 0.000 2.297 293 Q HA -0.181 4.159 4.340 -0.000 0.000 0.208 293 Q C 1.818 177.848 176.000 0.050 0.000 0.981 293 Q CA 1.186 57.014 55.803 0.042 0.000 0.876 293 Q CB -0.477 28.297 28.738 0.061 0.000 0.921 293 Q HN 0.524 nan 8.270 nan 0.000 0.446 294 E N 0.405 120.650 120.200 0.075 0.000 2.085 294 E HA -0.160 4.189 4.350 -0.000 0.000 0.194 294 E C 2.050 178.689 176.600 0.066 0.000 0.994 294 E CA 0.886 57.341 56.400 0.092 0.000 0.801 294 E CB -0.183 29.611 29.700 0.157 0.000 0.743 294 E HN 0.391 nan 8.360 nan 0.000 0.453 295 I N 0.739 121.300 120.570 -0.016 0.000 2.286 295 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 295 I C 2.603 178.772 176.117 0.087 0.000 1.115 295 I CA 0.882 62.165 61.300 -0.029 0.000 1.392 295 I CB -0.209 37.659 38.000 -0.221 0.000 1.065 295 I HN -0.009 nan 8.210 nan 0.000 0.418 296 R N 1.368 121.903 120.500 0.059 0.000 2.062 296 R HA -0.095 4.245 4.340 -0.000 0.000 0.231 296 R C 2.104 178.531 176.300 0.211 0.000 1.136 296 R CA 1.728 57.900 56.100 0.119 0.000 0.948 296 R CB -0.929 29.388 30.300 0.029 0.000 0.845 296 R HN 0.134 nan 8.270 nan 0.000 0.430 297 V N 1.064 121.056 119.914 0.130 0.000 2.295 297 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 297 V C 2.428 178.599 176.094 0.130 0.000 1.049 297 V CA 2.012 64.378 62.300 0.111 0.000 1.024 297 V CB -0.550 31.317 31.823 0.073 0.000 0.648 297 V HN 0.307 nan 8.190 nan 0.000 0.447 298 L N -1.555 119.755 121.223 0.146 0.000 2.079 298 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 298 L C 2.324 179.321 176.870 0.211 0.000 1.081 298 L CA 2.206 57.135 54.840 0.149 0.000 0.752 298 L CB -0.503 41.645 42.059 0.148 0.000 0.896 298 L HN 0.559 nan 8.230 nan 0.000 0.433 299 W N 1.120 122.481 121.300 0.101 0.000 2.358 299 W HA -0.125 4.535 4.660 -0.000 0.000 0.303 299 W C 1.713 178.279 176.519 0.079 0.000 1.208 299 W CA 0.904 58.337 57.345 0.147 0.000 1.274 299 W CB 0.127 29.663 29.460 0.127 0.000 1.138 299 W HN -0.020 nan 8.180 nan 0.000 0.515 303 K N 1.657 121.645 120.400 -0.688 0.000 2.059 303 K HA -0.196 4.124 4.320 -0.000 0.000 0.212 303 K C 0.960 177.223 176.600 -0.561 0.000 1.050 303 K CA 2.334 58.132 56.287 -0.816 0.000 0.927 303 K CB -0.176 31.551 32.500 -1.288 0.000 0.714 303 K HN 0.007 nan 8.250 nan 0.000 0.447 304 D N 0.464 120.607 120.400 -0.428 0.000 2.137 304 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 304 D C 2.163 178.311 176.300 -0.253 0.000 0.970 304 D CA 0.875 54.705 54.000 -0.283 0.000 0.837 304 D CB -0.126 40.544 40.800 -0.217 0.000 0.981 304 D HN 0.312 nan 8.370 nan 0.000 0.475 305 R N 0.131 120.466 120.500 -0.274 0.000 2.096 305 R HA -0.085 4.254 4.340 -0.000 0.000 0.235 305 R C 1.446 177.596 176.300 -0.250 0.000 1.127 305 R CA 0.867 56.832 56.100 -0.225 0.000 0.968 305 R CB 0.030 30.207 30.300 -0.205 0.000 0.861 305 R HN 0.031 nan 8.270 nan 0.000 0.440 306 L N 0.971 121.955 121.223 -0.397 0.000 2.640 306 L HA 0.164 4.504 4.340 -0.000 0.000 0.230 306 L C -0.014 176.674 176.870 -0.304 0.000 1.123 306 L CA 0.660 55.255 54.840 -0.408 0.000 0.900 306 L CB 0.236 41.876 42.059 -0.698 0.000 1.146 306 L HN 0.074 nan 8.230 nan 0.000 0.484 307 K N -0.227 120.010 120.400 -0.271 0.000 3.244 307 K HA -0.239 4.081 4.320 -0.000 0.000 0.270 307 K C -0.850 175.743 176.600 -0.010 0.000 1.016 307 K CA 0.367 56.580 56.287 -0.124 0.000 0.754 307 K CB -2.110 30.357 32.500 -0.055 0.000 1.326 307 K HN 0.068 nan 8.250 nan 0.000 0.465 308 Y N 0.426 120.627 120.300 -0.165 0.000 2.569 308 Y HA 0.119 4.669 4.550 -0.000 0.000 0.332 308 Y C 1.882 177.702 175.900 -0.134 0.000 1.120 308 Y CA 0.503 58.465 58.100 -0.229 0.000 1.416 308 Y CB 0.525 38.662 38.460 -0.538 0.000 1.210 308 Y HN 0.336 nan 8.280 nan 0.000 0.528 309 G N 3.862 112.765 108.800 0.171 0.000 3.042 309 G HA2 0.115 4.075 3.960 -0.000 0.000 0.212 309 G HA3 0.115 4.075 3.960 -0.000 0.000 0.212 309 G C -0.015 175.025 174.900 0.233 0.000 1.166 309 G CA -0.077 45.131 45.100 0.180 0.000 0.767 309 G HN 0.478 nan 8.290 nan 0.000 0.546 310 F N -0.079 119.991 119.950 0.199 0.000 2.613 310 F HA 0.862 5.389 4.527 -0.000 0.000 0.342 310 F C -0.275 175.646 175.800 0.201 0.000 1.066 310 F CA -1.911 56.157 58.000 0.113 0.000 1.002 310 F CB 1.472 40.452 39.000 -0.034 0.000 1.319 310 F HN -0.030 nan 8.300 nan 0.000 0.495 311 K N -0.040 120.446 120.400 0.144 0.000 2.477 311 K HA 0.637 4.957 4.320 -0.000 0.000 0.255 311 K C -3.388 173.038 176.600 -0.289 0.000 0.952 311 K CA -2.006 54.058 56.287 -0.370 0.000 0.826 311 K CB 2.253 34.475 32.500 -0.462 0.000 1.331 311 K HN 0.361 nan 8.250 nan 0.000 0.437 312 P HA 0.217 nan 4.420 nan 0.000 0.276 312 P C -1.320 175.939 177.300 -0.067 0.000 1.244 312 P CA -0.353 62.610 63.100 -0.228 0.000 0.801 312 P CB 0.456 32.007 31.700 -0.250 0.000 1.006 313 F N 1.555 121.377 119.950 -0.213 0.000 2.562 313 F HA 0.477 5.003 4.527 -0.000 0.000 0.319 313 F C -0.818 174.922 175.800 -0.100 0.000 1.154 313 F CA -0.971 56.938 58.000 -0.151 0.000 0.931 313 F CB 1.021 39.872 39.000 -0.248 0.000 1.198 313 F HN 0.072 nan 8.300 nan 0.000 0.444 314 I N 6.394 126.678 120.570 -0.476 0.000 2.301 314 I HA 0.112 4.282 4.170 -0.000 0.000 0.292 314 I C -0.665 175.315 176.117 -0.229 0.000 1.046 314 I CA -0.315 60.852 61.300 -0.220 0.000 1.282 314 I CB 0.347 38.298 38.000 -0.081 0.000 1.409 314 I HN 0.532 nan 8.210 nan 0.000 0.484 315 W N 6.036 127.312 121.300 -0.041 0.000 2.298 315 W HA 0.404 5.064 4.660 -0.000 0.000 0.358 315 W C -0.219 176.510 176.519 0.350 0.000 1.241 315 W CA -0.497 56.949 57.345 0.169 0.000 1.385 315 W CB 1.228 30.795 29.460 0.177 0.000 1.225 315 W HN 0.329 nan 8.180 nan 0.000 0.654 316 Q N 1.160 121.244 119.800 0.473 0.000 2.394 316 Q HA 0.349 4.689 4.340 -0.000 0.000 0.273 316 Q C -0.850 175.106 176.000 -0.074 0.000 1.089 316 Q CA -1.084 54.849 55.803 0.218 0.000 0.812 316 Q CB 1.949 30.669 28.738 -0.030 0.000 1.353 316 Q HN 0.171 nan 8.270 nan 0.000 0.438 317 V N 1.169 120.885 119.914 -0.330 0.000 2.585 317 V HA 0.296 4.416 4.120 -0.000 0.000 0.296 317 V C 1.400 177.301 176.094 -0.322 0.000 1.035 317 V CA 1.659 63.511 62.300 -0.747 0.000 1.084 317 V CB 0.356 31.566 31.823 -1.022 0.000 0.953 317 V HN 1.088 nan 8.190 nan 0.000 0.483 318 G N 3.579 112.143 108.800 -0.392 0.000 2.241 318 G HA2 -0.159 3.800 3.960 -0.000 0.000 0.244 318 G HA3 -0.159 3.800 3.960 -0.000 0.000 0.244 318 G C 0.610 175.710 174.900 0.332 0.000 0.998 318 G CA -0.019 44.976 45.100 -0.175 0.000 0.621 318 G HN 1.353 nan 8.290 nan 0.000 0.519 319 G N -0.089 108.749 108.800 0.063 0.000 2.606 319 G HA2 0.489 4.448 3.960 -0.000 0.000 0.252 319 G HA3 0.489 4.448 3.960 -0.000 0.000 0.252 319 G C -0.066 174.990 174.900 0.260 0.000 1.206 319 G CA 0.496 45.576 45.100 -0.034 0.000 0.861 319 G HN 0.629 nan 8.290 nan 0.000 0.561 320 K N -0.743 119.880 120.400 0.371 0.000 2.156 320 K HA 0.600 4.920 4.320 -0.000 0.000 0.254 320 K C -1.745 175.030 176.600 0.292 0.000 0.950 320 K CA -0.806 55.568 56.287 0.145 0.000 0.849 320 K CB 1.273 33.781 32.500 0.015 0.000 1.100 320 K HN 0.296 nan 8.250 nan 0.000 0.434 321 F N 1.995 121.863 119.950 -0.137 0.000 2.539 321 F HA 0.365 4.892 4.527 -0.000 0.000 0.318 321 F C -1.223 174.334 175.800 -0.406 0.000 1.135 321 F CA -0.360 57.381 58.000 -0.432 0.000 0.915 321 F CB 2.128 40.545 39.000 -0.972 0.000 1.176 321 F HN 0.414 nan 8.300 nan 0.000 0.440 322 T N 6.016 120.001 114.554 -0.948 0.000 2.788 322 T HA 0.120 4.469 4.350 -0.000 0.000 0.296 322 T C -1.002 173.123 174.700 -0.958 0.000 1.009 322 T CA -0.334 61.331 62.100 -0.724 0.000 0.949 322 T CB 0.598 69.189 68.868 -0.462 0.000 0.946 322 T HN 0.617 nan 8.240 nan 0.000 0.453 323 W N 6.839 127.538 121.300 -1.001 0.000 2.365 323 W HA 0.314 4.974 4.660 -0.000 0.000 0.316 323 W C -2.436 173.744 176.519 -0.566 0.000 1.164 323 W CA -2.767 54.083 57.345 -0.824 0.000 1.204 323 W CB 1.815 30.639 29.460 -1.059 0.000 1.213 323 W HN 0.452 nan 8.180 nan 0.000 0.539 324 P HA 0.012 nan 4.420 nan 0.000 0.268 324 P C 1.330 178.144 177.300 -0.809 0.000 1.329 324 P CA 0.159 62.349 63.100 -1.517 0.000 0.899 324 P CB 0.398 30.985 31.700 -1.855 0.000 1.378 325 L N 0.564 121.407 121.223 -0.633 0.000 2.079 325 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 325 L C 1.376 177.982 176.870 -0.439 0.000 1.081 325 L CA 1.903 56.467 54.840 -0.460 0.000 0.752 325 L CB -0.949 40.886 42.059 -0.373 0.000 0.896 325 L HN -0.041 nan 8.230 nan 0.000 0.433 326 D N -1.240 118.778 120.400 -0.636 0.000 2.388 326 D HA -0.009 4.631 4.640 -0.000 0.000 0.221 326 D C 1.731 177.812 176.300 -0.365 0.000 1.133 326 D CA 0.094 53.755 54.000 -0.565 0.000 0.831 326 D CB 0.083 40.342 40.800 -0.903 0.000 0.962 326 D HN 0.478 nan 8.370 nan 0.000 0.502 327 K N 0.250 120.494 120.400 -0.260 0.000 2.280 327 K HA -0.088 4.232 4.320 -0.000 0.000 0.202 327 K C 0.339 176.876 176.600 -0.104 0.000 1.047 327 K CA 1.002 57.277 56.287 -0.020 0.000 0.942 327 K CB 0.241 32.751 32.500 0.016 0.000 0.739 327 K HN -0.151 nan 8.250 nan 0.000 0.457 328 D N 0.269 120.564 120.400 -0.176 0.000 2.431 328 D HA 0.053 4.693 4.640 -0.000 0.000 0.213 328 D C 0.450 176.557 176.300 -0.322 0.000 1.130 328 D CA -0.035 53.779 54.000 -0.310 0.000 0.834 328 D CB 0.366 41.053 40.800 -0.188 0.000 0.985 328 D HN 0.188 nan 8.370 nan 0.000 0.504 329 N N 0.260 118.921 118.700 -0.065 0.000 2.396 329 N HA -0.060 4.680 4.740 -0.000 0.000 0.180 329 N C 0.690 176.318 175.510 0.197 0.000 1.028 329 N CA 0.226 53.354 53.050 0.131 0.000 0.893 329 N CB 0.007 38.688 38.487 0.324 0.000 0.967 329 N HN 0.080 nan 8.380 nan 0.000 0.440 330 F N -0.745 119.302 119.950 0.161 0.000 2.578 330 F HA -0.339 4.188 4.527 -0.000 0.000 0.656 330 F C 0.236 175.881 175.800 -0.258 0.000 0.490 330 F CA 1.484 59.461 58.000 -0.037 0.000 0.743 330 F CB -0.856 38.112 39.000 -0.053 0.000 1.626 330 F HN 0.046 nan 8.300 nan 0.000 0.260 331 E N -1.535 118.626 120.200 -0.065 0.000 2.292 331 E HA 0.416 4.765 4.350 -0.000 0.000 0.272 331 E C -1.376 175.125 176.600 -0.164 0.000 0.881 331 E CA -0.880 55.389 56.400 -0.220 0.000 0.754 331 E CB 2.267 31.956 29.700 -0.018 0.000 1.201 331 E HN 0.173 nan 8.360 nan 0.000 0.425 332 Y N 2.870 122.967 120.300 -0.340 0.000 2.301 332 Y HA 0.284 4.834 4.550 -0.000 0.000 0.325 332 Y C -0.764 175.188 175.900 0.087 0.000 1.203 332 Y CA -0.109 58.002 58.100 0.019 0.000 1.255 332 Y CB 0.838 39.444 38.460 0.244 0.000 1.232 332 Y HN 0.495 nan 8.280 nan 0.000 0.501 333 H N 5.259 123.873 119.070 -0.760 0.000 2.679 333 H HA 0.246 4.802 4.556 -0.000 0.000 0.360 333 H C -1.410 173.362 175.328 -0.927 0.000 1.105 333 H CA -0.749 54.933 56.048 -0.610 0.000 1.196 333 H CB 0.890 30.524 29.762 -0.213 0.000 1.636 333 H HN 0.762 nan 8.280 nan 0.000 0.531 334 Y N 3.312 123.345 120.300 -0.445 0.000 2.597 334 Y HA 0.050 4.600 4.550 -0.000 0.000 0.336 334 Y C -1.534 174.447 175.900 0.135 0.000 1.216 334 Y CA -1.186 56.903 58.100 -0.017 0.000 1.463 334 Y CB -0.321 38.181 38.460 0.070 0.000 1.303 334 Y HN 0.489 nan 8.280 nan 0.000 0.576 335 P HA -0.039 nan 4.420 nan 0.000 0.261 335 P C -0.055 177.372 177.300 0.212 0.000 1.165 335 P CA 0.606 63.857 63.100 0.252 0.000 0.759 335 P CB 0.529 32.399 31.700 0.283 0.000 0.772 336 R N 2.317 122.912 120.500 0.158 0.000 2.282 336 R HA 0.309 4.649 4.340 -0.000 0.000 0.195 336 R C 1.150 177.495 176.300 0.074 0.000 0.909 336 R CA 0.434 56.605 56.100 0.118 0.000 1.039 336 R CB 0.034 30.376 30.300 0.071 0.000 1.015 336 R HN 0.772 nan 8.270 nan 0.000 0.513 337 G N 0.000 108.849 108.800 0.081 0.000 5.446 337 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 337 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 337 G CA 0.000 45.141 45.100 0.068 0.000 0.502 337 G HN 0.000 nan 8.290 nan 0.000 0.925