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 1ozq_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGFQVMS DATA SEQUENCE LSSLTKQSEE GVTFKSHLDG SRHMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGEGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YF 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.312 176.300 0.021 0.000 0.893 11 R CA 0.000 56.103 56.100 0.005 0.000 0.921 11 R CB 0.000 30.302 30.300 0.003 0.000 0.687 12 P HA 0.222 nan 4.420 nan 0.000 0.279 12 P C -0.247 177.107 177.300 0.090 0.000 1.276 12 P CA -0.591 62.542 63.100 0.055 0.000 0.801 12 P CB 1.156 32.887 31.700 0.052 0.000 1.127 13 R N -0.364 120.212 120.500 0.127 0.000 2.081 13 R HA -0.045 4.344 4.340 0.082 0.000 0.235 13 R C -0.305 176.176 176.300 0.303 0.000 1.131 13 R CA 1.168 57.377 56.100 0.182 0.000 0.960 13 R CB -0.103 30.306 30.300 0.182 0.000 0.856 13 R HN 0.517 nan 8.270 nan 0.000 0.436 14 F N -0.805 119.201 119.950 0.094 0.000 2.639 14 F HA 0.314 4.890 4.527 0.081 0.000 0.320 14 F C -1.662 174.205 175.800 0.112 0.000 1.128 14 F CA -0.575 57.493 58.000 0.114 0.000 1.037 14 F CB 2.065 41.148 39.000 0.138 0.000 1.288 14 F HN -0.166 nan 8.300 nan 0.000 0.463 15 S N 6.376 121.825 115.700 -0.419 0.000 2.653 15 S HA 0.502 5.021 4.470 0.082 0.000 0.268 15 S C -2.061 172.362 174.600 -0.294 0.000 1.153 15 S CA -0.355 57.709 58.200 -0.226 0.000 1.036 15 S CB 0.376 63.527 63.200 -0.083 0.000 1.103 15 S HN 0.569 nan 8.310 nan 0.000 0.466 16 F N 5.397 125.124 119.950 -0.371 0.000 2.415 16 F HA 0.748 5.323 4.527 0.081 0.000 0.348 16 F C -0.111 175.613 175.800 -0.128 0.000 1.119 16 F CA -0.605 57.237 58.000 -0.263 0.000 1.069 16 F CB 1.556 40.456 39.000 -0.166 0.000 1.124 16 F HN 0.499 nan 8.300 nan 0.000 0.472 17 S N 6.701 122.030 115.700 -0.618 0.000 2.557 17 S HA 0.687 5.206 4.470 0.082 0.000 0.291 17 S C -0.905 173.270 174.600 -0.708 0.000 1.116 17 S CA -0.823 57.043 58.200 -0.557 0.000 0.992 17 S CB 1.142 64.180 63.200 -0.270 0.000 1.028 17 S HN 0.561 nan 8.310 nan 0.000 0.484 18 I N 3.107 123.311 120.570 -0.609 0.000 2.315 18 I HA 0.424 4.643 4.170 0.082 0.000 0.291 18 I C 1.143 177.116 176.117 -0.239 0.000 1.006 18 I CA -0.676 60.362 61.300 -0.436 0.000 1.265 18 I CB 1.536 39.334 38.000 -0.338 0.000 1.387 18 I HN 0.951 nan 8.210 nan 0.000 0.475 19 A N 5.352 128.063 122.820 -0.182 0.000 1.997 19 A HA 0.641 5.010 4.320 0.082 0.000 0.212 19 A C 0.925 178.454 177.584 -0.091 0.000 1.178 19 A CA 0.727 52.691 52.037 -0.122 0.000 0.698 19 A CB 0.219 19.157 19.000 -0.103 0.000 0.842 19 A HN 0.739 nan 8.150 nan 0.000 0.458 20 A N -0.897 121.870 122.820 -0.088 0.000 2.606 20 A HA 0.772 5.141 4.320 0.082 0.000 0.293 20 A C -0.706 176.844 177.584 -0.057 0.000 1.082 20 A CA -0.743 51.257 52.037 -0.063 0.000 0.685 20 A CB 1.129 20.096 19.000 -0.056 0.000 1.284 20 A HN 0.293 nan 8.150 nan 0.000 0.408 21 R N 0.060 120.540 120.500 -0.033 0.000 2.771 21 R HA 0.712 5.101 4.340 0.082 0.000 0.274 21 R C -1.356 174.951 176.300 0.012 0.000 0.987 21 R CA -0.679 55.413 56.100 -0.014 0.000 0.908 21 R CB 2.534 32.832 30.300 -0.004 0.000 1.213 21 R HN 0.769 nan 8.270 nan 0.000 0.468 22 E N 0.922 121.145 120.200 0.039 0.000 2.378 22 E HA 0.306 4.705 4.350 0.082 0.000 0.282 22 E C -0.096 176.568 176.600 0.106 0.000 0.910 22 E CA 0.168 56.618 56.400 0.084 0.000 0.816 22 E CB 1.134 30.918 29.700 0.140 0.000 1.359 22 E HN 0.803 nan 8.360 nan 0.000 0.397 23 G N 4.386 113.233 108.800 0.078 0.000 2.583 23 G HA2 -0.392 3.618 3.960 0.082 0.000 0.292 23 G HA3 -0.392 3.618 3.960 0.082 0.000 0.292 23 G C 0.640 175.584 174.900 0.072 0.000 1.203 23 G CA 0.472 45.617 45.100 0.075 0.000 0.987 23 G HN 0.564 nan 8.290 nan 0.000 0.554 24 K N 1.373 121.822 120.400 0.082 0.000 2.418 24 K HA 0.461 4.830 4.320 0.082 0.000 0.195 24 K C 1.431 178.083 176.600 0.086 0.000 1.035 24 K CA 0.562 56.896 56.287 0.078 0.000 1.003 24 K CB 0.105 32.644 32.500 0.066 0.000 0.793 24 K HN 0.778 nan 8.250 nan 0.000 0.494 25 A N 1.914 124.790 122.820 0.092 0.000 2.425 25 A HA 0.355 4.724 4.320 0.082 0.000 0.249 25 A C -0.348 177.226 177.584 -0.017 0.000 1.084 25 A CA -0.135 51.917 52.037 0.025 0.000 0.781 25 A CB 0.300 19.278 19.000 -0.037 0.000 1.019 25 A HN 0.166 nan 8.150 nan 0.000 0.490 26 R N 0.039 120.516 120.500 -0.038 0.000 2.771 26 R HA 0.767 5.156 4.340 0.082 0.000 0.274 26 R C -0.693 175.575 176.300 -0.054 0.000 0.987 26 R CA -0.442 55.639 56.100 -0.030 0.000 0.908 26 R CB 2.080 32.396 30.300 0.027 0.000 1.213 26 R HN 0.662 nan 8.270 nan 0.000 0.468 27 T N -0.188 114.326 114.554 -0.068 0.000 2.912 27 T HA 0.814 5.213 4.350 0.082 0.000 0.299 27 T C -0.641 174.012 174.700 -0.078 0.000 1.052 27 T CA 0.067 62.128 62.100 -0.064 0.000 0.996 27 T CB 1.465 70.272 68.868 -0.101 0.000 1.070 27 T HN 0.775 nan 8.240 nan 0.000 0.465 28 G N 1.887 110.658 108.800 -0.048 0.000 2.474 28 G HA2 0.624 4.633 3.960 0.082 0.000 0.234 28 G HA3 0.624 4.633 3.960 0.082 0.000 0.234 28 G C -0.833 174.049 174.900 -0.029 0.000 1.204 28 G CA 0.115 45.150 45.100 -0.109 0.000 0.939 28 G HN 1.227 nan 8.290 nan 0.000 0.491 29 T N -1.817 112.704 114.554 -0.056 0.000 2.894 29 T HA 0.718 5.117 4.350 0.082 0.000 0.309 29 T C -1.089 173.663 174.700 0.087 0.000 1.208 29 T CA -0.576 61.539 62.100 0.025 0.000 1.016 29 T CB 1.907 70.760 68.868 -0.026 0.000 1.192 29 T HN 0.634 nan 8.240 nan 0.000 0.491 30 I N 1.650 122.272 120.570 0.086 0.000 2.389 30 I HA 0.370 4.589 4.170 0.082 0.000 0.288 30 I C 0.030 176.096 176.117 -0.085 0.000 0.999 30 I CA -0.711 60.576 61.300 -0.021 0.000 1.129 30 I CB 1.717 39.695 38.000 -0.037 0.000 1.288 30 I HN 0.657 nan 8.210 nan 0.000 0.444 31 E N 7.593 127.704 120.200 -0.149 0.000 2.156 31 E HA 0.615 5.014 4.350 0.082 0.000 0.279 31 E C -0.847 175.718 176.600 -0.059 0.000 0.965 31 E CA -0.486 55.867 56.400 -0.079 0.000 0.789 31 E CB 2.104 31.766 29.700 -0.063 0.000 1.098 31 E HN 0.477 nan 8.360 nan 0.000 0.397 32 M N 1.484 121.091 119.600 0.012 0.000 2.667 32 M HA 0.293 4.822 4.480 0.082 0.000 0.286 32 M C 0.824 177.155 176.300 0.051 0.000 1.270 32 M CA -0.815 54.531 55.300 0.076 0.000 0.826 32 M CB 1.891 34.572 32.600 0.134 0.000 1.743 32 M HN 0.248 nan 8.290 nan 0.000 0.460 33 K N 0.358 120.793 120.400 0.060 0.000 2.074 33 K HA -0.126 4.243 4.320 0.082 0.000 0.209 33 K C 1.506 178.104 176.600 -0.004 0.000 1.048 33 K CA 1.693 57.995 56.287 0.025 0.000 0.926 33 K CB -0.037 32.477 32.500 0.024 0.000 0.713 33 K HN 0.455 nan 8.250 nan 0.000 0.444 34 R N -0.098 120.400 120.500 -0.005 0.000 2.313 34 R HA 0.061 4.450 4.340 0.082 0.000 0.199 34 R C 0.537 176.819 176.300 -0.031 0.000 0.958 34 R CA 0.325 56.402 56.100 -0.038 0.000 1.047 34 R CB 0.598 30.865 30.300 -0.055 0.000 0.955 34 R HN 0.256 nan 8.270 nan 0.000 0.481 35 G N -0.798 108.000 108.800 -0.004 0.000 2.337 35 G HA2 0.081 4.090 3.960 0.082 0.000 0.298 35 G HA3 0.081 4.090 3.960 0.082 0.000 0.298 35 G C -1.631 173.275 174.900 0.011 0.000 1.335 35 G CA -1.016 44.080 45.100 -0.008 0.000 0.875 35 G HN -0.098 nan 8.290 nan 0.000 0.579 36 V N 0.511 120.429 119.914 0.006 0.000 2.472 36 V HA 0.618 4.787 4.120 0.082 0.000 0.290 36 V C 0.221 176.334 176.094 0.032 0.000 1.037 36 V CA -0.484 61.821 62.300 0.010 0.000 0.908 36 V CB 1.386 33.208 31.823 -0.003 0.000 0.985 36 V HN 0.585 nan 8.190 nan 0.000 0.454 37 I N 4.985 125.578 120.570 0.039 0.000 2.355 37 I HA 0.474 4.693 4.170 0.082 0.000 0.288 37 I C 0.252 176.406 176.117 0.061 0.000 0.999 37 I CA -0.488 60.848 61.300 0.059 0.000 1.163 37 I CB 1.343 39.380 38.000 0.062 0.000 1.316 37 I HN 0.493 nan 8.210 nan 0.000 0.454 38 R N 3.898 124.434 120.500 0.061 0.000 2.340 38 R HA 0.440 4.829 4.340 0.082 0.000 0.300 38 R C -0.111 176.234 176.300 0.074 0.000 1.069 38 R CA -0.302 55.830 56.100 0.054 0.000 0.984 38 R CB 1.133 31.456 30.300 0.038 0.000 1.003 38 R HN 0.658 nan 8.270 nan 0.000 0.459 39 T N 0.514 115.120 114.554 0.085 0.000 2.887 39 T HA 0.460 4.859 4.350 0.082 0.000 0.288 39 T C -2.648 172.088 174.700 0.061 0.000 1.021 39 T CA -2.850 59.314 62.100 0.107 0.000 1.000 39 T CB 2.202 71.180 68.868 0.183 0.000 1.034 39 T HN 0.187 nan 8.240 nan 0.000 0.467 40 P HA 0.412 nan 4.420 nan 0.000 0.266 40 P C -1.005 176.398 177.300 0.171 0.000 1.195 40 P CA -0.105 63.083 63.100 0.146 0.000 0.768 40 P CB 0.380 32.190 31.700 0.183 0.000 0.838 41 A N 3.291 126.243 122.820 0.221 0.000 2.374 41 A HA 0.704 5.073 4.320 0.082 0.000 0.317 41 A C -1.499 176.282 177.584 0.329 0.000 1.094 41 A CA -0.481 51.681 52.037 0.207 0.000 0.765 41 A CB 0.691 19.754 19.000 0.105 0.000 1.268 41 A HN 0.464 nan 8.150 nan 0.000 0.438 42 F N 2.152 122.194 119.950 0.154 0.000 2.467 42 F HA 0.685 5.259 4.527 0.077 0.000 0.336 42 F C -0.394 175.455 175.800 0.081 0.000 1.123 42 F CA -0.902 57.199 58.000 0.169 0.000 0.964 42 F CB 1.546 40.639 39.000 0.156 0.000 1.136 42 F HN 0.485 nan 8.300 nan 0.000 0.447 43 M N 8.429 127.576 119.600 -0.755 0.000 2.061 43 M HA 0.362 4.891 4.480 0.082 0.000 0.346 43 M C -2.461 173.396 176.300 -0.739 0.000 1.112 43 M CA -1.783 53.177 55.300 -0.566 0.000 1.021 43 M CB 1.228 33.590 32.600 -0.397 0.000 1.530 43 M HN 0.336 nan 8.290 nan 0.000 0.437 44 P HA 0.095 nan 4.420 nan 0.000 0.269 44 P C -0.810 176.320 177.300 -0.285 0.000 1.215 44 P CA -0.298 62.643 63.100 -0.265 0.000 0.780 44 P CB 0.634 32.245 31.700 -0.149 0.000 0.898 45 V N 2.599 122.396 119.914 -0.195 0.000 2.394 45 V HA 0.486 4.655 4.120 0.082 0.000 0.282 45 V C 1.044 177.053 176.094 -0.141 0.000 1.031 45 V CA -0.106 62.099 62.300 -0.158 0.000 0.881 45 V CB 1.145 32.913 31.823 -0.092 0.000 0.982 45 V HN 0.730 nan 8.190 nan 0.000 0.451 46 G N 2.708 111.416 108.800 -0.154 0.000 3.628 46 G HA2 0.316 4.325 3.960 0.082 0.000 0.328 46 G HA3 0.316 4.325 3.960 0.082 0.000 0.328 46 G C 0.788 175.640 174.900 -0.080 0.000 1.200 46 G CA -0.016 45.003 45.100 -0.135 0.000 1.364 46 G HN 0.694 nan 8.290 nan 0.000 0.503 47 T N 1.934 116.440 114.554 -0.080 0.000 2.505 47 T HA -0.225 4.174 4.350 0.082 0.000 0.259 47 T C 1.956 176.620 174.700 -0.060 0.000 1.158 47 T CA 1.945 63.986 62.100 -0.099 0.000 1.190 47 T CB -0.036 68.713 68.868 -0.198 0.000 0.864 47 T HN 0.604 nan 8.240 nan 0.000 0.413 48 A N 0.096 122.880 122.820 -0.060 0.000 3.290 48 A HA 0.721 5.090 4.320 0.082 0.000 0.297 48 A C 1.058 178.668 177.584 0.044 0.000 1.285 48 A CA 0.417 52.458 52.037 0.008 0.000 1.060 48 A CB -1.000 17.998 19.000 -0.003 0.000 1.114 48 A HN 1.261 nan 8.150 nan 0.000 0.601 49 A N -0.756 122.092 122.820 0.046 0.000 2.905 49 A HA -0.090 4.279 4.320 0.082 0.000 0.260 49 A C 0.623 178.201 177.584 -0.011 0.000 1.398 49 A CA 1.406 53.486 52.037 0.072 0.000 0.840 49 A CB -2.225 16.928 19.000 0.255 0.000 1.059 49 A HN 2.113 nan 8.150 nan 0.000 0.647 50 T N -1.423 113.104 114.554 -0.045 0.000 3.097 50 T HA 0.493 4.892 4.350 0.082 0.000 0.332 50 T C -0.750 173.900 174.700 -0.084 0.000 1.269 50 T CA 0.313 62.373 62.100 -0.067 0.000 1.076 50 T CB 1.462 70.294 68.868 -0.059 0.000 1.209 50 T HN 1.148 nan 8.240 nan 0.000 0.474 51 V N 6.158 126.014 119.914 -0.097 0.000 2.372 51 V HA 0.346 4.515 4.120 0.082 0.000 0.261 51 V C 0.897 176.954 176.094 -0.062 0.000 1.055 51 V CA -0.607 61.632 62.300 -0.100 0.000 0.930 51 V CB 0.645 32.391 31.823 -0.128 0.000 1.031 51 V HN 0.946 nan 8.190 nan 0.000 0.479 52 K N 5.325 125.691 120.400 -0.056 0.000 2.427 52 K HA -0.095 4.274 4.320 0.082 0.000 0.262 52 K C 1.044 177.625 176.600 -0.032 0.000 1.094 52 K CA 0.935 57.196 56.287 -0.043 0.000 1.184 52 K CB -0.283 32.194 32.500 -0.039 0.000 0.796 52 K HN 1.319 nan 8.250 nan 0.000 0.491 53 A N 2.937 125.738 122.820 -0.032 0.000 2.861 53 A HA -0.189 4.180 4.320 0.082 0.000 0.261 53 A C -0.374 177.202 177.584 -0.014 0.000 1.351 53 A CA 1.374 53.395 52.037 -0.027 0.000 0.904 53 A CB -1.992 16.989 19.000 -0.032 0.000 1.076 53 A HN 0.587 nan 8.150 nan 0.000 0.729 54 L N -1.151 120.067 121.223 -0.009 0.000 2.408 54 L HA 0.471 4.860 4.340 0.082 0.000 0.268 54 L C 0.362 177.243 176.870 0.019 0.000 0.986 54 L CA -0.877 53.971 54.840 0.012 0.000 0.820 54 L CB 1.939 44.011 42.059 0.021 0.000 1.303 54 L HN 0.236 nan 8.230 nan 0.000 0.411 55 K N 2.353 122.777 120.400 0.038 0.000 2.202 55 K HA 0.191 4.560 4.320 0.082 0.000 0.264 55 K C -1.673 174.984 176.600 0.095 0.000 1.010 55 K CA -1.450 54.867 56.287 0.051 0.000 0.940 55 K CB 1.064 33.595 32.500 0.053 0.000 0.983 55 K HN 0.228 nan 8.250 nan 0.000 0.475 56 P HA -0.245 nan 4.420 nan 0.000 0.216 56 P C 0.690 178.171 177.300 0.301 0.000 1.150 56 P CA 1.344 64.612 63.100 0.280 0.000 0.837 56 P CB 0.124 32.026 31.700 0.337 0.000 0.786 57 E N -1.218 119.084 120.200 0.171 0.000 2.153 57 E HA -0.136 4.263 4.350 0.082 0.000 0.194 57 E C 1.322 178.005 176.600 0.138 0.000 0.988 57 E CA 1.452 57.928 56.400 0.126 0.000 0.811 57 E CB -1.462 28.282 29.700 0.075 0.000 0.746 57 E HN 0.158 nan 8.360 nan 0.000 0.466 58 T N 1.195 115.829 114.554 0.133 0.000 2.857 58 T HA -0.064 4.336 4.350 0.082 0.000 0.266 58 T C 2.105 176.895 174.700 0.150 0.000 1.048 58 T CA 1.148 63.322 62.100 0.125 0.000 1.139 58 T CB -0.146 68.783 68.868 0.102 0.000 0.874 58 T HN 0.030 nan 8.240 nan 0.000 0.455 59 V N 1.877 121.896 119.914 0.176 0.000 2.343 59 V HA -0.172 3.997 4.120 0.082 0.000 0.247 59 V C 2.657 178.922 176.094 0.286 0.000 1.051 59 V CA 1.698 64.106 62.300 0.181 0.000 1.036 59 V CB -0.572 31.312 31.823 0.102 0.000 0.654 59 V HN 0.259 nan 8.190 nan 0.000 0.451 60 R N 1.259 121.992 120.500 0.388 0.000 2.075 60 R HA -0.050 4.339 4.340 0.082 0.000 0.232 60 R C 2.142 178.546 176.300 0.174 0.000 1.126 60 R CA 1.868 58.150 56.100 0.303 0.000 0.963 60 R CB -1.078 29.306 30.300 0.140 0.000 0.858 60 R HN 0.421 nan 8.270 nan 0.000 0.435 61 A N -0.319 122.585 122.820 0.141 0.000 1.978 61 A HA -0.178 4.191 4.320 0.082 0.000 0.220 61 A C 2.126 179.777 177.584 0.112 0.000 1.170 61 A CA 2.146 54.243 52.037 0.101 0.000 0.636 61 A CB -1.257 17.798 19.000 0.092 0.000 0.810 61 A HN 0.651 nan 8.150 nan 0.000 0.448 62 T N -4.415 110.228 114.554 0.147 0.000 3.035 62 T HA 0.324 4.723 4.350 0.082 0.000 0.268 62 T C 1.428 176.233 174.700 0.176 0.000 1.109 62 T CA 1.392 63.592 62.100 0.167 0.000 1.119 62 T CB -0.071 68.896 68.868 0.165 0.000 0.900 62 T HN 1.697 nan 8.240 nan 0.000 0.503 63 G N 0.648 109.545 108.800 0.163 0.000 2.192 63 G HA2 0.098 4.107 3.960 0.082 0.000 0.193 63 G HA3 0.098 4.107 3.960 0.082 0.000 0.193 63 G C 0.254 175.259 174.900 0.174 0.000 0.999 63 G CA -0.182 45.010 45.100 0.153 0.000 0.659 63 G HN 1.088 nan 8.290 nan 0.000 0.503 64 A N 0.398 123.349 122.820 0.218 0.000 2.511 64 A HA 0.526 4.895 4.320 0.082 0.000 0.242 64 A C 1.018 178.796 177.584 0.322 0.000 1.069 64 A CA 1.025 53.210 52.037 0.247 0.000 0.763 64 A CB 0.294 19.422 19.000 0.214 0.000 1.001 64 A HN 0.170 nan 8.150 nan 0.000 0.498 65 D N 0.489 121.044 120.400 0.259 0.000 2.388 65 D HA 0.216 4.905 4.640 0.082 0.000 0.208 65 D C 0.243 176.759 176.300 0.361 0.000 1.035 65 D CA 0.822 54.969 54.000 0.244 0.000 0.875 65 D CB 0.479 41.363 40.800 0.140 0.000 0.984 65 D HN 0.578 nan 8.370 nan 0.000 0.508 66 I N 0.469 121.233 120.570 0.323 0.000 2.908 66 I HA 0.297 4.516 4.170 0.082 0.000 0.300 66 I C -1.754 174.331 176.117 -0.053 0.000 1.385 66 I CA -0.966 60.491 61.300 0.261 0.000 1.004 66 I CB 2.301 40.365 38.000 0.107 0.000 1.309 66 I HN -0.220 nan 8.210 nan 0.000 0.449 67 I N 4.015 124.425 120.570 -0.267 0.000 3.002 67 I HA 0.605 4.824 4.170 0.082 0.000 0.310 67 I C -1.830 174.095 176.117 -0.320 0.000 1.087 67 I CA -0.937 60.089 61.300 -0.457 0.000 1.017 67 I CB 2.119 39.614 38.000 -0.842 0.000 1.226 67 I HN 0.641 nan 8.210 nan 0.000 0.443 68 L N 2.281 123.331 121.223 -0.287 0.000 2.325 68 L HA 0.868 5.257 4.340 0.082 0.000 0.278 68 L C -0.172 176.606 176.870 -0.153 0.000 1.023 68 L CA -0.254 54.468 54.840 -0.196 0.000 0.811 68 L CB 1.564 43.527 42.059 -0.161 0.000 1.249 68 L HN 0.916 nan 8.230 nan 0.000 0.431 69 G N 2.478 111.220 108.800 -0.097 0.000 2.461 69 G HA2 0.349 4.358 3.960 0.082 0.000 0.323 69 G HA3 0.349 4.358 3.960 0.082 0.000 0.323 69 G C -1.264 173.648 174.900 0.021 0.000 1.229 69 G CA -0.684 44.386 45.100 -0.050 0.000 0.941 69 G HN 0.769 nan 8.290 nan 0.000 0.477 70 N N 1.748 120.496 118.700 0.080 0.000 2.406 70 N HA 0.206 4.995 4.740 0.082 0.000 0.251 70 N C 1.239 176.844 175.510 0.158 0.000 1.069 70 N CA -0.405 52.748 53.050 0.170 0.000 0.947 70 N CB 1.492 40.194 38.487 0.358 0.000 1.111 70 N HN 0.405 nan 8.380 nan 0.000 0.497 71 T N 0.985 115.618 114.554 0.131 0.000 2.746 71 T HA -0.225 4.174 4.350 0.082 0.000 0.267 71 T C 1.544 176.309 174.700 0.109 0.000 1.039 71 T CA 1.172 63.336 62.100 0.107 0.000 1.142 71 T CB -0.372 68.566 68.868 0.117 0.000 0.866 71 T HN 0.560 nan 8.240 nan 0.000 0.444 72 Y N 1.968 122.259 120.300 -0.015 0.000 2.097 72 Y HA -0.277 4.322 4.550 0.081 0.000 0.282 72 Y C 2.555 178.402 175.900 -0.087 0.000 1.152 72 Y CA 1.633 59.672 58.100 -0.102 0.000 1.136 72 Y CB -0.653 37.650 38.460 -0.261 0.000 0.975 72 Y HN 0.363 nan 8.280 nan 0.000 0.498 73 H N -0.072 118.993 119.070 -0.008 0.000 2.321 73 H HA -0.140 4.467 4.556 0.084 0.000 0.300 73 H C 2.437 177.712 175.328 -0.089 0.000 1.087 73 H CA 2.009 58.011 56.048 -0.078 0.000 1.319 73 H CB -0.566 29.239 29.762 0.071 0.000 1.379 73 H HN 0.392 nan 8.280 nan 0.000 0.501 74 L N 0.825 122.094 121.223 0.077 0.000 2.093 74 L HA -0.181 4.208 4.340 0.082 0.000 0.208 74 L C 2.861 179.698 176.870 -0.056 0.000 1.085 74 L CA 1.206 56.056 54.840 0.017 0.000 0.755 74 L CB -0.460 41.611 42.059 0.021 0.000 0.904 74 L HN 0.283 nan 8.230 nan 0.000 0.435 75 M N -1.348 118.198 119.600 -0.090 0.000 2.296 75 M HA -0.139 4.390 4.480 0.082 0.000 0.265 75 M C 1.944 178.115 176.300 -0.215 0.000 1.064 75 M CA 1.762 56.976 55.300 -0.143 0.000 1.109 75 M CB -0.386 32.129 32.600 -0.142 0.000 1.396 75 M HN 0.168 nan 8.290 nan 0.000 0.430 76 L N 0.846 121.931 121.223 -0.230 0.000 2.068 76 L HA 0.081 4.470 4.340 0.082 0.000 0.204 76 L C 1.113 177.929 176.870 -0.090 0.000 1.076 76 L CA 0.760 55.483 54.840 -0.195 0.000 0.753 76 L CB -0.129 41.789 42.059 -0.235 0.000 0.910 76 L HN 0.471 nan 8.230 nan 0.000 0.439 77 R N -1.655 118.808 120.500 -0.062 0.000 2.579 77 R HA 0.275 4.664 4.340 0.082 0.000 0.260 77 R C -2.724 173.580 176.300 0.006 0.000 1.103 77 R CA -1.254 54.832 56.100 -0.024 0.000 0.942 77 R CB 0.647 30.941 30.300 -0.010 0.000 1.251 77 R HN -0.304 nan 8.270 nan 0.000 0.450 78 P HA 0.085 nan 4.420 nan 0.000 0.233 78 P C -0.027 177.227 177.300 -0.077 0.000 1.167 78 P CA 1.113 64.195 63.100 -0.030 0.000 0.770 78 P CB 0.304 31.977 31.700 -0.046 0.000 0.837 79 G N -1.071 107.673 108.800 -0.093 0.000 2.742 79 G HA2 0.125 4.134 3.960 0.082 0.000 0.686 79 G HA3 0.125 4.134 3.960 0.082 0.000 0.686 79 G C 0.651 175.479 174.900 -0.121 0.000 1.220 79 G CA -0.465 44.577 45.100 -0.096 0.000 0.783 79 G HN 0.131 nan 8.290 nan 0.000 0.646 80 A N 1.086 123.846 122.820 -0.099 0.000 1.858 80 A HA 0.080 4.449 4.320 0.082 0.000 0.216 80 A C 2.122 179.644 177.584 -0.104 0.000 1.190 80 A CA 2.505 54.484 52.037 -0.096 0.000 0.617 80 A CB -0.467 18.495 19.000 -0.064 0.000 0.827 80 A HN 0.930 nan 8.150 nan 0.000 0.443 81 E N -0.592 119.559 120.200 -0.081 0.000 2.118 81 E HA -0.191 4.208 4.350 0.082 0.000 0.195 81 E C 2.143 178.685 176.600 -0.096 0.000 0.992 81 E CA 1.473 57.829 56.400 -0.073 0.000 0.804 81 E CB -0.264 29.406 29.700 -0.050 0.000 0.741 81 E HN 0.644 nan 8.360 nan 0.000 0.458 82 R N 0.399 120.830 120.500 -0.116 0.000 2.081 82 R HA -0.089 4.300 4.340 0.082 0.000 0.235 82 R C 2.190 178.358 176.300 -0.221 0.000 1.131 82 R CA 1.353 57.369 56.100 -0.141 0.000 0.960 82 R CB -0.313 29.904 30.300 -0.138 0.000 0.856 82 R HN 0.184 nan 8.270 nan 0.000 0.436 83 I N 0.884 121.274 120.570 -0.301 0.000 2.226 83 I HA -0.245 3.974 4.170 0.082 0.000 0.245 83 I C 2.572 178.553 176.117 -0.226 0.000 1.100 83 I CA 1.251 62.302 61.300 -0.414 0.000 1.374 83 I CB -0.413 37.344 38.000 -0.406 0.000 1.057 83 I HN 0.352 nan 8.210 nan 0.000 0.413 84 A N 0.710 123.435 122.820 -0.159 0.000 1.877 84 A HA -0.277 4.092 4.320 0.082 0.000 0.216 84 A C 2.383 179.916 177.584 -0.086 0.000 1.186 84 A CA 1.960 53.927 52.037 -0.116 0.000 0.620 84 A CB -0.561 18.373 19.000 -0.111 0.000 0.822 84 A HN 0.352 nan 8.150 nan 0.000 0.443 85 K N -0.322 120.028 120.400 -0.083 0.000 2.209 85 K HA -0.014 4.355 4.320 0.082 0.000 0.204 85 K C 1.374 177.950 176.600 -0.040 0.000 1.048 85 K CA 1.092 57.346 56.287 -0.054 0.000 0.940 85 K CB -0.254 32.217 32.500 -0.049 0.000 0.729 85 K HN 0.510 nan 8.250 nan 0.000 0.451 86 L N -0.638 120.548 121.223 -0.061 0.000 2.599 86 L HA 0.130 4.519 4.340 0.082 0.000 0.230 86 L C 1.086 177.972 176.870 0.027 0.000 1.141 86 L CA 0.543 55.377 54.840 -0.010 0.000 0.877 86 L CB 0.306 42.352 42.059 -0.022 0.000 1.009 86 L HN 0.565 nan 8.230 nan 0.000 0.447 87 G N -0.735 108.065 108.800 -0.000 0.000 2.192 87 G HA2 0.012 4.021 3.960 0.082 0.000 0.193 87 G HA3 0.012 4.021 3.960 0.082 0.000 0.193 87 G C 0.498 175.420 174.900 0.037 0.000 0.999 87 G CA -0.295 44.820 45.100 0.024 0.000 0.659 87 G HN 0.780 nan 8.290 nan 0.000 0.503 88 G N -1.671 107.135 108.800 0.010 0.000 2.619 88 G HA2 0.214 4.223 3.960 0.082 0.000 0.686 88 G HA3 0.214 4.223 3.960 0.082 0.000 0.686 88 G C 0.415 175.373 174.900 0.098 0.000 1.256 88 G CA -0.019 45.104 45.100 0.038 0.000 0.826 88 G HN 1.494 nan 8.290 nan 0.000 0.619 89 L N 0.295 121.572 121.223 0.090 0.000 2.056 89 L HA 0.110 4.499 4.340 0.082 0.000 0.207 89 L C 2.551 179.507 176.870 0.143 0.000 1.078 89 L CA 3.037 57.936 54.840 0.098 0.000 0.749 89 L CB -0.937 41.108 42.059 -0.023 0.000 0.901 89 L HN 0.756 nan 8.230 nan 0.000 0.433 90 H N -1.594 117.570 119.070 0.157 0.000 2.290 90 H HA -0.156 4.448 4.556 0.080 0.000 0.298 90 H C 2.556 177.978 175.328 0.156 0.000 1.087 90 H CA 2.025 58.179 56.048 0.176 0.000 1.291 90 H CB -0.570 29.269 29.762 0.128 0.000 1.369 90 H HN 0.409 nan 8.280 nan 0.000 0.492 91 S N -0.448 115.412 115.700 0.267 0.000 2.368 91 S HA -0.185 4.334 4.470 0.082 0.000 0.225 91 S C 2.038 176.761 174.600 0.205 0.000 1.030 91 S CA 1.033 59.346 58.200 0.187 0.000 0.999 91 S CB -0.502 62.786 63.200 0.147 0.000 0.844 91 S HN 0.353 nan 8.310 nan 0.000 0.459 92 F N 3.091 123.076 119.950 0.059 0.000 2.069 92 F HA -0.091 4.490 4.527 0.090 0.000 0.298 92 F C 2.159 177.982 175.800 0.039 0.000 1.113 92 F CA 2.244 60.266 58.000 0.036 0.000 1.214 92 F CB -0.487 38.524 39.000 0.020 0.000 0.978 92 F HN 0.403 nan 8.300 nan 0.000 0.474 93 M N -1.763 117.873 119.600 0.061 0.000 2.441 93 M HA 0.421 4.950 4.480 0.082 0.000 0.244 93 M C 1.323 177.645 176.300 0.036 0.000 1.122 93 M CA 0.982 56.250 55.300 -0.054 0.000 1.041 93 M CB 0.203 32.810 32.600 0.011 0.000 1.438 93 M HN 0.209 nan 8.290 nan 0.000 0.484 94 G N 1.333 110.195 108.800 0.102 0.000 2.149 94 G HA2 -0.236 3.773 3.960 0.082 0.000 0.235 94 G HA3 -0.236 3.773 3.960 0.082 0.000 0.235 94 G C -0.737 174.284 174.900 0.202 0.000 1.018 94 G CA 0.109 45.278 45.100 0.116 0.000 0.728 94 G HN 0.747 nan 8.290 nan 0.000 0.508 95 W N 1.889 123.217 121.300 0.047 0.000 2.411 95 W HA 0.517 5.215 4.660 0.064 0.000 0.317 95 W C 0.092 176.706 176.519 0.159 0.000 1.030 95 W CA -0.098 57.285 57.345 0.063 0.000 1.239 95 W CB 1.250 30.720 29.460 0.017 0.000 1.304 95 W HN 0.271 nan 8.180 nan 0.000 0.437 96 D N 3.487 123.735 120.400 -0.252 0.000 2.340 96 D HA 0.097 4.786 4.640 0.082 0.000 0.217 96 D C 0.368 176.520 176.300 -0.247 0.000 1.081 96 D CA 0.093 54.008 54.000 -0.142 0.000 0.842 96 D CB 0.357 41.074 40.800 -0.139 0.000 0.934 96 D HN 0.191 nan 8.370 nan 0.000 0.511 97 R N 0.083 120.222 120.500 -0.602 0.000 2.606 97 R HA 0.509 4.898 4.340 0.082 0.000 0.249 97 R C -2.438 174.023 176.300 0.268 0.000 1.127 97 R CA -2.085 53.843 56.100 -0.288 0.000 1.133 97 R CB 0.148 30.141 30.300 -0.512 0.000 1.243 97 R HN -0.048 nan 8.270 nan 0.000 0.558 98 P HA -0.001 nan 4.420 nan 0.000 0.266 98 P C -0.830 176.744 177.300 0.457 0.000 1.193 98 P CA 0.803 64.118 63.100 0.358 0.000 0.770 98 P CB 0.428 32.252 31.700 0.208 0.000 0.836 99 I N 2.529 123.286 120.570 0.312 0.000 2.534 99 I HA 0.340 4.559 4.170 0.082 0.000 0.288 99 I C -0.438 175.682 176.117 0.004 0.000 1.077 99 I CA -0.865 60.487 61.300 0.086 0.000 1.051 99 I CB 1.906 39.866 38.000 -0.066 0.000 1.234 99 I HN 0.178 nan 8.210 nan 0.000 0.425 100 L N 6.662 127.828 121.223 -0.095 0.000 2.295 100 L HA 0.634 5.023 4.340 0.082 0.000 0.285 100 L C -0.132 176.675 176.870 -0.104 0.000 1.035 100 L CA -0.044 54.705 54.840 -0.152 0.000 0.806 100 L CB 1.593 43.478 42.059 -0.289 0.000 1.214 100 L HN 0.708 nan 8.230 nan 0.000 0.426 101 T N -0.225 114.293 114.554 -0.061 0.000 2.823 101 T HA 0.502 4.901 4.350 0.082 0.000 0.279 101 T C -0.522 174.189 174.700 0.017 0.000 0.998 101 T CA -0.986 61.108 62.100 -0.011 0.000 0.994 101 T CB 1.385 70.266 68.868 0.021 0.000 0.960 101 T HN 0.622 nan 8.240 nan 0.000 0.448 102 D N 1.437 121.865 120.400 0.047 0.000 2.398 102 D HA 0.238 4.927 4.640 0.082 0.000 0.247 102 D C 1.304 177.664 176.300 0.100 0.000 1.227 102 D CA -0.622 53.419 54.000 0.069 0.000 0.980 102 D CB 0.443 41.285 40.800 0.069 0.000 1.106 102 D HN 0.494 nan 8.370 nan 0.000 0.493 103 S N -1.833 113.939 115.700 0.119 0.000 2.527 103 S HA 0.252 4.771 4.470 0.082 0.000 0.222 103 S C 1.824 176.596 174.600 0.288 0.000 0.985 103 S CA 0.219 58.550 58.200 0.220 0.000 0.921 103 S CB -0.473 62.884 63.200 0.261 0.000 0.772 103 S HN 1.207 nan 8.310 nan 0.000 0.529 104 G N 0.647 109.560 108.800 0.189 0.000 2.217 104 G HA2 -0.254 3.755 3.960 0.082 0.000 0.246 104 G HA3 -0.254 3.755 3.960 0.082 0.000 0.246 104 G C 1.060 176.018 174.900 0.097 0.000 0.990 104 G CA 0.174 45.384 45.100 0.183 0.000 0.627 104 G HN 0.923 nan 8.290 nan 0.000 0.522 105 G N 0.348 109.188 108.800 0.066 0.000 2.446 105 G HA2 -0.023 3.986 3.960 0.082 0.000 0.217 105 G HA3 -0.023 3.986 3.960 0.082 0.000 0.217 105 G C 1.508 176.327 174.900 -0.134 0.000 1.168 105 G CA 1.666 46.679 45.100 -0.144 0.000 0.771 105 G HN 0.760 nan 8.290 nan 0.000 0.551 106 F N 1.595 121.420 119.950 -0.208 0.000 2.069 106 F HA -0.151 4.424 4.527 0.081 0.000 0.298 106 F C 2.970 178.604 175.800 -0.277 0.000 1.113 106 F CA 2.166 60.046 58.000 -0.199 0.000 1.214 106 F CB -0.289 38.624 39.000 -0.146 0.000 0.978 106 F HN 0.140 nan 8.300 nan 0.000 0.474 107 Q N 0.019 119.638 119.800 -0.300 0.000 2.124 107 Q HA -0.127 4.262 4.340 0.082 0.000 0.202 107 Q C 2.339 177.679 176.000 -1.100 0.000 0.977 107 Q CA 1.689 57.095 55.803 -0.661 0.000 0.850 107 Q CB -0.950 27.422 28.738 -0.610 0.000 0.901 107 Q HN 0.373 nan 8.270 nan 0.000 0.429 108 V N 0.027 119.351 119.914 -0.984 0.000 2.343 108 V HA -0.221 3.948 4.120 0.082 0.000 0.247 108 V C 1.689 177.417 176.094 -0.610 0.000 1.051 108 V CA 1.422 63.132 62.300 -0.984 0.000 1.036 108 V CB -0.389 30.974 31.823 -0.766 0.000 0.654 108 V HN 0.428 nan 8.190 nan 0.000 0.451 109 M N 0.140 119.450 119.600 -0.483 0.000 2.618 109 M HA 0.082 4.611 4.480 0.082 0.000 0.240 109 M C 1.734 177.797 176.300 -0.395 0.000 1.123 109 M CA 1.032 56.121 55.300 -0.351 0.000 1.060 109 M CB -0.614 31.821 32.600 -0.274 0.000 1.535 109 M HN 0.635 nan 8.290 nan 0.000 0.507 110 S N -2.222 113.167 115.700 -0.519 0.000 2.679 110 S HA 0.225 4.744 4.470 0.082 0.000 0.258 110 S C 1.206 175.596 174.600 -0.350 0.000 1.068 110 S CA -0.294 57.640 58.200 -0.443 0.000 1.115 110 S CB 0.332 63.164 63.200 -0.615 0.000 1.078 110 S HN 0.279 nan 8.310 nan 0.000 0.603 111 L N 2.048 123.009 121.223 -0.437 0.000 2.730 111 L HA 0.471 4.860 4.340 0.082 0.000 0.236 111 L C 1.194 177.951 176.870 -0.189 0.000 1.061 111 L CA 0.762 55.383 54.840 -0.365 0.000 0.898 111 L CB 0.255 42.002 42.059 -0.520 0.000 1.270 111 L HN 0.457 nan 8.230 nan 0.000 0.500 112 S N -1.681 113.921 115.700 -0.164 0.000 2.686 112 S HA 0.711 5.230 4.470 0.082 0.000 0.270 112 S C 0.253 174.913 174.600 0.100 0.000 1.194 112 S CA -0.483 57.803 58.200 0.142 0.000 0.990 112 S CB 1.659 65.030 63.200 0.285 0.000 1.029 112 S HN 0.049 nan 8.310 nan 0.000 0.560 113 S N -0.649 115.162 115.700 0.185 0.000 2.740 113 S HA 0.601 5.120 4.470 0.082 0.000 0.300 113 S C -0.390 174.295 174.600 0.142 0.000 1.147 113 S CA -1.016 57.258 58.200 0.124 0.000 0.871 113 S CB 0.632 63.896 63.200 0.107 0.000 1.173 113 S HN 0.890 nan 8.310 nan 0.000 0.510 114 L N 0.797 122.077 121.223 0.095 0.000 3.829 114 L HA -0.182 4.207 4.340 0.082 0.000 0.440 114 L C 0.618 177.559 176.870 0.118 0.000 1.192 114 L CA 0.279 55.171 54.840 0.087 0.000 0.848 114 L CB -2.383 39.720 42.059 0.073 0.000 1.744 114 L HN 0.852 nan 8.230 nan 0.000 0.920 115 T N -2.008 112.621 114.554 0.126 0.000 2.901 115 T HA 0.346 4.745 4.350 0.082 0.000 0.301 115 T C 0.056 174.832 174.700 0.126 0.000 1.012 115 T CA -0.589 61.608 62.100 0.161 0.000 1.135 115 T CB 2.202 71.139 68.868 0.115 0.000 0.936 115 T HN 0.330 nan 8.240 nan 0.000 0.539 116 K N 2.915 123.405 120.400 0.149 0.000 2.507 116 K HA 0.240 4.610 4.320 0.082 0.000 0.253 116 K C -0.456 176.233 176.600 0.149 0.000 0.969 116 K CA -0.509 55.850 56.287 0.120 0.000 0.908 116 K CB 0.975 33.533 32.500 0.096 0.000 1.127 116 K HN 0.734 nan 8.250 nan 0.000 0.437 117 Q N 1.656 121.541 119.800 0.142 0.000 2.222 117 Q HA 0.395 4.784 4.340 0.082 0.000 0.252 117 Q C -0.619 175.486 176.000 0.174 0.000 0.926 117 Q CA -0.665 55.250 55.803 0.186 0.000 0.899 117 Q CB 1.939 30.776 28.738 0.165 0.000 1.250 117 Q HN 0.767 nan 8.270 nan 0.000 0.441 118 S N -0.469 115.376 115.700 0.242 0.000 2.672 118 S HA 0.185 4.704 4.470 0.082 0.000 0.271 118 S C 0.281 175.087 174.600 0.343 0.000 1.171 118 S CA -0.812 57.517 58.200 0.215 0.000 0.817 118 S CB 1.238 64.534 63.200 0.161 0.000 1.150 118 S HN 0.655 nan 8.310 nan 0.000 0.478 119 E N 0.517 120.885 120.200 0.280 0.000 2.268 119 E HA -0.079 4.320 4.350 0.082 0.000 0.195 119 E C 1.529 178.429 176.600 0.500 0.000 0.995 119 E CA 1.731 58.362 56.400 0.385 0.000 0.836 119 E CB -0.120 29.716 29.700 0.226 0.000 0.763 119 E HN 0.654 nan 8.360 nan 0.000 0.491 120 E N -0.720 119.649 120.200 0.282 0.000 2.112 120 E HA 0.124 4.523 4.350 0.082 0.000 0.190 120 E C 0.759 177.344 176.600 -0.026 0.000 0.979 120 E CA 1.124 57.597 56.400 0.121 0.000 0.814 120 E CB 0.150 29.890 29.700 0.066 0.000 0.762 120 E HN 0.258 nan 8.360 nan 0.000 0.460 121 G N -1.563 107.293 108.800 0.092 0.000 2.455 121 G HA2 0.235 4.244 3.960 0.082 0.000 0.223 121 G HA3 0.235 4.244 3.960 0.082 0.000 0.223 121 G C -1.635 173.391 174.900 0.211 0.000 1.226 121 G CA -0.283 44.780 45.100 -0.062 0.000 0.948 121 G HN 0.356 nan 8.290 nan 0.000 0.478 122 V N 0.016 120.051 119.914 0.202 0.000 2.789 122 V HA 0.836 5.005 4.120 0.082 0.000 0.311 122 V C -0.612 175.673 176.094 0.317 0.000 1.073 122 V CA -0.033 62.443 62.300 0.293 0.000 0.921 122 V CB 2.043 34.080 31.823 0.356 0.000 1.009 122 V HN 1.076 nan 8.190 nan 0.000 0.426 123 T N 7.265 121.990 114.554 0.285 0.000 2.855 123 T HA 0.841 5.240 4.350 0.082 0.000 0.281 123 T C -0.957 173.945 174.700 0.337 0.000 1.007 123 T CA -0.085 62.144 62.100 0.216 0.000 1.009 123 T CB 1.070 69.989 68.868 0.085 0.000 0.983 123 T HN 0.803 nan 8.240 nan 0.000 0.455 124 F N -0.306 119.709 119.950 0.109 0.000 2.741 124 F HA 0.871 5.447 4.527 0.081 0.000 0.313 124 F C -1.651 174.222 175.800 0.120 0.000 1.153 124 F CA -1.615 56.457 58.000 0.120 0.000 0.931 124 F CB 0.991 40.087 39.000 0.161 0.000 1.335 124 F HN 0.094 nan 8.300 nan 0.000 0.460 125 K N 0.970 121.520 120.400 0.250 0.000 2.244 125 K HA 0.534 4.903 4.320 0.082 0.000 0.260 125 K C -0.358 176.449 176.600 0.346 0.000 0.951 125 K CA -0.770 55.596 56.287 0.132 0.000 0.826 125 K CB 1.810 34.361 32.500 0.084 0.000 1.108 125 K HN 0.800 nan 8.250 nan 0.000 0.433 126 S N 1.789 117.658 115.700 0.283 0.000 2.566 126 S HA -0.060 4.459 4.470 0.082 0.000 0.280 126 S C 1.076 175.851 174.600 0.291 0.000 1.343 126 S CA -0.082 58.330 58.200 0.352 0.000 1.036 126 S CB 0.257 63.565 63.200 0.180 0.000 0.866 126 S HN 0.785 nan 8.310 nan 0.000 0.526 127 H N 3.636 122.841 119.070 0.224 0.000 2.539 127 H HA 0.162 4.767 4.556 0.081 0.000 0.267 127 H C 1.157 176.556 175.328 0.118 0.000 0.982 127 H CA 0.148 56.297 56.048 0.169 0.000 1.146 127 H CB -0.195 29.686 29.762 0.197 0.000 1.382 127 H HN 0.455 nan 8.280 nan 0.000 0.577 128 L N 1.238 122.280 121.223 -0.300 0.000 2.168 128 L HA 0.098 4.487 4.340 0.082 0.000 0.203 128 L C 0.679 177.506 176.870 -0.072 0.000 1.078 128 L CA 1.629 56.332 54.840 -0.229 0.000 0.780 128 L CB -0.100 41.806 42.059 -0.254 0.000 0.939 128 L HN 0.462 nan 8.230 nan 0.000 0.451 129 D N -3.343 117.037 120.400 -0.034 0.000 3.374 129 D HA 0.394 5.083 4.640 0.082 0.000 0.259 129 D C 0.786 177.092 176.300 0.010 0.000 1.376 129 D CA 0.117 54.111 54.000 -0.010 0.000 1.030 129 D CB -0.047 40.742 40.800 -0.019 0.000 1.281 129 D HN -0.159 nan 8.370 nan 0.000 0.637 130 G N -0.774 108.022 108.800 -0.008 0.000 3.863 130 G HA2 0.339 4.349 3.960 0.082 0.000 0.290 130 G HA3 0.339 4.349 3.960 0.082 0.000 0.290 130 G C 0.008 174.874 174.900 -0.058 0.000 1.018 130 G CA 0.020 45.112 45.100 -0.013 0.000 0.824 130 G HN 0.553 nan 8.290 nan 0.000 0.507 131 S N -0.130 115.518 115.700 -0.087 0.000 2.585 131 S HA 0.530 5.049 4.470 0.082 0.000 0.273 131 S C 0.182 174.558 174.600 -0.373 0.000 1.339 131 S CA -0.566 57.507 58.200 -0.211 0.000 1.028 131 S CB 2.173 65.251 63.200 -0.203 0.000 0.906 131 S HN 0.413 nan 8.310 nan 0.000 0.528 132 R N 0.761 120.940 120.500 -0.535 0.000 2.720 132 R HA 0.510 4.899 4.340 0.082 0.000 0.272 132 R C -1.095 174.584 176.300 -1.035 0.000 0.991 132 R CA -0.612 55.130 56.100 -0.597 0.000 1.010 132 R CB 0.786 30.894 30.300 -0.320 0.000 1.141 132 R HN 0.889 nan 8.270 nan 0.000 0.494 133 H N 2.433 121.153 119.070 -0.585 0.000 3.046 133 H HA 0.232 4.837 4.556 0.082 0.000 0.361 133 H C -1.263 173.814 175.328 -0.418 0.000 1.235 133 H CA -0.769 54.931 56.048 -0.581 0.000 1.146 133 H CB 1.945 31.185 29.762 -0.870 0.000 1.859 133 H HN 0.437 nan 8.280 nan 0.000 0.548 134 M N 3.328 122.901 119.600 -0.045 0.000 2.386 134 M HA 0.247 4.776 4.480 0.082 0.000 0.245 134 M C -1.841 174.472 176.300 0.022 0.000 0.982 134 M CA -0.751 54.558 55.300 0.014 0.000 0.860 134 M CB -0.373 32.212 32.600 -0.025 0.000 1.371 134 M HN 0.322 nan 8.290 nan 0.000 0.425 135 L N 3.142 124.451 121.223 0.144 0.000 2.426 135 L HA 0.730 5.119 4.340 0.082 0.000 0.271 135 L C 0.002 176.617 176.870 -0.424 0.000 1.169 135 L CA 0.861 55.659 54.840 -0.070 0.000 0.836 135 L CB 0.675 42.823 42.059 0.147 0.000 1.112 135 L HN 0.914 nan 8.230 nan 0.000 0.465 136 S N 2.945 118.161 115.700 -0.807 0.000 2.688 136 S HA 0.613 5.132 4.470 0.082 0.000 0.275 136 S C -2.489 171.433 174.600 -1.130 0.000 1.175 136 S CA -0.949 56.670 58.200 -0.969 0.000 0.818 136 S CB 1.384 64.291 63.200 -0.487 0.000 1.157 136 S HN 0.325 nan 8.310 nan 0.000 0.482 137 P HA -0.025 nan 4.420 nan 0.000 0.215 137 P C 0.917 178.082 177.300 -0.225 0.000 1.157 137 P CA 1.464 64.350 63.100 -0.355 0.000 0.868 137 P CB -0.025 31.566 31.700 -0.182 0.000 0.788 138 E N -0.947 119.126 120.200 -0.212 0.000 2.077 138 E HA -0.186 4.213 4.350 0.082 0.000 0.193 138 E C 2.137 178.664 176.600 -0.121 0.000 0.989 138 E CA 1.033 57.361 56.400 -0.120 0.000 0.800 138 E CB -0.573 29.068 29.700 -0.099 0.000 0.746 138 E HN -0.003 nan 8.360 nan 0.000 0.452 139 R N 0.366 120.753 120.500 -0.188 0.000 2.090 139 R HA 0.032 4.421 4.340 0.082 0.000 0.228 139 R C 2.247 178.472 176.300 -0.125 0.000 1.110 139 R CA 1.569 57.583 56.100 -0.144 0.000 0.973 139 R CB -0.831 29.373 30.300 -0.160 0.000 0.869 139 R HN 0.149 nan 8.270 nan 0.000 0.440 140 S N -0.183 115.389 115.700 -0.212 0.000 2.356 140 S HA -0.043 4.476 4.470 0.082 0.000 0.223 140 S C 1.843 176.457 174.600 0.023 0.000 1.032 140 S CA 1.235 59.379 58.200 -0.094 0.000 1.005 140 S CB -0.219 62.918 63.200 -0.104 0.000 0.867 140 S HN 0.309 nan 8.310 nan 0.000 0.449 141 I N 1.965 122.554 120.570 0.033 0.000 2.226 141 I HA -0.120 4.099 4.170 0.082 0.000 0.245 141 I C 2.578 178.755 176.117 0.100 0.000 1.100 141 I CA 1.571 62.938 61.300 0.111 0.000 1.374 141 I CB -1.563 36.516 38.000 0.132 0.000 1.057 141 I HN 0.566 nan 8.210 nan 0.000 0.413 142 E N 1.275 121.503 120.200 0.048 0.000 2.077 142 E HA -0.203 4.197 4.350 0.082 0.000 0.193 142 E C 2.403 179.056 176.600 0.087 0.000 0.989 142 E CA 1.148 57.587 56.400 0.066 0.000 0.800 142 E CB -0.008 29.703 29.700 0.017 0.000 0.746 142 E HN 0.440 nan 8.360 nan 0.000 0.452 143 I N 0.857 121.452 120.570 0.043 0.000 2.226 143 I HA -0.284 3.935 4.170 0.082 0.000 0.245 143 I C 2.531 178.673 176.117 0.041 0.000 1.100 143 I CA 1.207 62.522 61.300 0.025 0.000 1.374 143 I CB -0.266 37.740 38.000 0.010 0.000 1.057 143 I HN 0.216 nan 8.210 nan 0.000 0.413 144 Q N -0.481 119.365 119.800 0.078 0.000 2.167 144 Q HA -0.268 4.121 4.340 0.082 0.000 0.202 144 Q C 2.064 178.127 176.000 0.105 0.000 0.970 144 Q CA 1.588 57.446 55.803 0.092 0.000 0.855 144 Q CB -0.284 28.529 28.738 0.125 0.000 0.911 144 Q HN 0.583 nan 8.270 nan 0.000 0.438 145 H N 0.809 119.897 119.070 0.031 0.000 2.333 145 H HA -0.027 4.578 4.556 0.083 0.000 0.302 145 H C 1.781 177.112 175.328 0.004 0.000 1.075 145 H CA 1.294 57.346 56.048 0.007 0.000 1.348 145 H CB -0.180 29.566 29.762 -0.028 0.000 1.393 145 H HN 0.102 nan 8.280 nan 0.000 0.509 146 L N -0.044 121.076 121.223 -0.171 0.000 2.079 146 L HA -0.165 4.224 4.340 0.082 0.000 0.210 146 L C 2.355 179.125 176.870 -0.167 0.000 1.081 146 L CA 1.041 55.751 54.840 -0.217 0.000 0.752 146 L CB -0.355 41.653 42.059 -0.085 0.000 0.896 146 L HN 0.335 nan 8.230 nan 0.000 0.433 147 L N -0.561 120.608 121.223 -0.090 0.000 2.291 147 L HA 0.019 4.408 4.340 0.082 0.000 0.214 147 L C 1.488 178.353 176.870 -0.008 0.000 1.120 147 L CA 0.726 55.535 54.840 -0.051 0.000 0.799 147 L CB -0.596 41.450 42.059 -0.021 0.000 0.925 147 L HN 0.513 nan 8.230 nan 0.000 0.446 148 G N 0.365 109.149 108.800 -0.026 0.000 2.149 148 G HA2 -0.285 3.724 3.960 0.082 0.000 0.235 148 G HA3 -0.285 3.724 3.960 0.082 0.000 0.235 148 G C 0.355 175.368 174.900 0.187 0.000 1.018 148 G CA 0.376 45.507 45.100 0.052 0.000 0.728 148 G HN 0.349 nan 8.290 nan 0.000 0.508 149 S N -0.538 115.244 115.700 0.137 0.000 2.558 149 S HA 0.265 4.784 4.470 0.082 0.000 0.288 149 S C 1.383 176.094 174.600 0.184 0.000 1.318 149 S CA 0.806 59.099 58.200 0.154 0.000 1.056 149 S CB 0.503 63.760 63.200 0.095 0.000 0.853 149 S HN 0.295 nan 8.310 nan 0.000 0.505 150 D N 2.726 123.238 120.400 0.187 0.000 2.201 150 D HA 0.144 4.833 4.640 0.082 0.000 0.209 150 D C 0.231 176.594 176.300 0.105 0.000 0.961 150 D CA 0.946 55.043 54.000 0.162 0.000 0.861 150 D CB 0.190 41.097 40.800 0.179 0.000 0.997 150 D HN 0.507 nan 8.370 nan 0.000 0.486 151 I N 2.194 122.764 120.570 0.001 0.000 2.382 151 I HA 0.155 4.374 4.170 0.082 0.000 0.285 151 I C -0.550 175.480 176.117 -0.145 0.000 1.007 151 I CA -0.570 60.625 61.300 -0.175 0.000 1.142 151 I CB 2.362 40.089 38.000 -0.456 0.000 1.289 151 I HN -0.347 nan 8.210 nan 0.000 0.453 152 V N 6.825 126.704 119.914 -0.057 0.000 2.439 152 V HA 0.395 4.564 4.120 0.082 0.000 0.282 152 V C 0.381 176.452 176.094 -0.038 0.000 1.039 152 V CA -0.554 61.762 62.300 0.027 0.000 0.913 152 V CB 1.554 33.510 31.823 0.222 0.000 0.983 152 V HN 0.573 nan 8.190 nan 0.000 0.460 153 M N 3.555 123.159 119.600 0.007 0.000 2.318 153 M HA 0.543 5.072 4.480 0.082 0.000 0.347 153 M C 0.307 176.642 176.300 0.058 0.000 1.175 153 M CA -0.482 54.829 55.300 0.018 0.000 1.075 153 M CB 1.300 33.922 32.600 0.038 0.000 1.614 153 M HN 0.732 nan 8.290 nan 0.000 0.456 154 A N 2.742 125.568 122.820 0.009 0.000 2.425 154 A HA 0.339 4.708 4.320 0.082 0.000 0.242 154 A C -0.608 177.067 177.584 0.152 0.000 1.077 154 A CA -0.263 51.821 52.037 0.079 0.000 0.781 154 A CB 0.036 19.021 19.000 -0.026 0.000 1.020 154 A HN 0.730 nan 8.150 nan 0.000 0.494 155 F N 2.481 122.481 119.950 0.083 0.000 2.424 155 F HA 0.407 4.982 4.527 0.081 0.000 0.356 155 F C 0.189 176.154 175.800 0.274 0.000 1.110 155 F CA -0.198 57.867 58.000 0.108 0.000 1.161 155 F CB 0.598 39.598 39.000 0.000 0.000 1.115 155 F HN 0.747 nan 8.300 nan 0.000 0.507 156 D N 3.622 123.880 120.400 -0.236 0.000 2.585 156 D HA 0.237 4.926 4.640 0.082 0.000 0.254 156 D C -1.510 174.722 176.300 -0.113 0.000 1.067 156 D CA -0.811 53.184 54.000 -0.009 0.000 1.090 156 D CB 1.340 42.104 40.800 -0.060 0.000 1.408 156 D HN 0.591 nan 8.370 nan 0.000 0.554 157 E N -0.111 120.027 120.200 -0.104 0.000 2.145 157 E HA 0.413 4.812 4.350 0.082 0.000 0.262 157 E C -0.944 175.594 176.600 -0.102 0.000 0.883 157 E CA -0.770 55.551 56.400 -0.131 0.000 0.748 157 E CB 0.755 30.253 29.700 -0.337 0.000 1.140 157 E HN 0.452 nan 8.360 nan 0.000 0.417 158 C N 3.279 122.548 119.300 -0.052 0.000 2.652 158 C HA 0.292 4.801 4.460 0.082 0.000 0.412 158 C C 0.457 175.450 174.990 0.005 0.000 1.294 158 C CA -0.402 58.619 59.018 0.006 0.000 2.127 158 C CB 0.289 28.100 27.740 0.118 0.000 2.691 158 C HN 0.640 nan 8.230 nan 0.000 0.615 159 T N 4.389 118.959 114.554 0.027 0.000 2.743 159 T HA 0.347 4.746 4.350 0.082 0.000 0.292 159 T C -2.313 172.431 174.700 0.073 0.000 0.972 159 T CA -0.524 61.599 62.100 0.038 0.000 0.967 159 T CB 0.816 69.715 68.868 0.052 0.000 0.926 159 T HN 0.493 nan 8.240 nan 0.000 0.459 160 P HA 0.166 nan 4.420 nan 0.000 0.269 160 P C -1.227 176.140 177.300 0.113 0.000 1.215 160 P CA -0.436 62.709 63.100 0.074 0.000 0.780 160 P CB 0.365 32.079 31.700 0.024 0.000 0.898 161 Y N 3.550 123.857 120.300 0.013 0.000 2.352 161 Y HA 0.476 5.075 4.550 0.082 0.000 0.339 161 Y C -2.002 173.902 175.900 0.006 0.000 0.992 161 Y CA -2.256 55.846 58.100 0.004 0.000 1.100 161 Y CB 0.741 39.197 38.460 -0.008 0.000 1.192 161 Y HN 0.354 nan 8.280 nan 0.000 0.458 162 P HA 0.609 nan 4.420 nan 0.000 0.278 162 P C -1.781 175.358 177.300 -0.268 0.000 1.258 162 P CA -0.546 61.999 63.100 -0.924 0.000 0.811 162 P CB 1.699 32.894 31.700 -0.843 0.000 1.063 163 A N 0.704 123.466 122.820 -0.096 0.000 2.414 163 A HA 0.625 4.994 4.320 0.082 0.000 0.306 163 A C 0.186 177.890 177.584 0.199 0.000 1.054 163 A CA -0.533 51.545 52.037 0.068 0.000 0.724 163 A CB 1.072 20.155 19.000 0.138 0.000 1.267 163 A HN 0.673 nan 8.150 nan 0.000 0.418 164 T N 0.232 114.851 114.554 0.108 0.000 2.899 164 T HA 0.434 4.833 4.350 0.082 0.000 0.295 164 T C -1.877 172.798 174.700 -0.043 0.000 1.033 164 T CA -1.212 60.925 62.100 0.061 0.000 1.084 164 T CB 0.797 69.658 68.868 -0.013 0.000 0.979 164 T HN 0.252 nan 8.240 nan 0.000 0.532 165 P HA -0.158 nan 4.420 nan 0.000 0.216 165 P C 1.955 179.074 177.300 -0.301 0.000 1.153 165 P CA 1.290 63.980 63.100 -0.683 0.000 0.858 165 P CB -0.087 31.219 31.700 -0.658 0.000 0.789 166 S N -0.789 114.803 115.700 -0.180 0.000 2.348 166 S HA -0.193 4.327 4.470 0.082 0.000 0.221 166 S C 1.969 176.526 174.600 -0.072 0.000 1.033 166 S CA 1.302 59.435 58.200 -0.111 0.000 1.010 166 S CB -0.526 62.625 63.200 -0.081 0.000 0.891 166 S HN 0.014 nan 8.310 nan 0.000 0.442 167 R N 0.699 121.171 120.500 -0.046 0.000 2.092 167 R HA 0.074 4.463 4.340 0.082 0.000 0.231 167 R C 2.665 178.964 176.300 -0.002 0.000 1.119 167 R CA 1.190 57.278 56.100 -0.021 0.000 0.970 167 R CB -0.582 29.715 30.300 -0.005 0.000 0.864 167 R HN 0.504 nan 8.270 nan 0.000 0.440 168 A N 1.435 124.279 122.820 0.040 0.000 1.930 168 A HA -0.064 4.305 4.320 0.082 0.000 0.217 168 A C 2.374 179.981 177.584 0.040 0.000 1.175 168 A CA 1.570 53.669 52.037 0.103 0.000 0.627 168 A CB -0.519 18.673 19.000 0.320 0.000 0.815 168 A HN 0.378 nan 8.150 nan 0.000 0.443 169 A N -0.598 122.211 122.820 -0.018 0.000 1.898 169 A HA -0.034 4.335 4.320 0.082 0.000 0.216 169 A C 2.443 179.999 177.584 -0.046 0.000 1.181 169 A CA 1.957 53.972 52.037 -0.036 0.000 0.620 169 A CB -0.852 18.105 19.000 -0.072 0.000 0.819 169 A HN 0.435 nan 8.150 nan 0.000 0.442 170 S N -0.411 115.256 115.700 -0.055 0.000 2.368 170 S HA -0.153 4.366 4.470 0.082 0.000 0.225 170 S C 2.349 176.888 174.600 -0.101 0.000 1.030 170 S CA 1.545 59.703 58.200 -0.070 0.000 0.999 170 S CB -0.376 62.787 63.200 -0.062 0.000 0.844 170 S HN 0.673 nan 8.310 nan 0.000 0.459 171 S N 1.067 116.713 115.700 -0.090 0.000 2.355 171 S HA -0.054 4.465 4.470 0.082 0.000 0.222 171 S C 1.986 176.502 174.600 -0.140 0.000 1.031 171 S CA 1.135 59.257 58.200 -0.130 0.000 0.993 171 S CB -0.378 62.774 63.200 -0.079 0.000 0.859 171 S HN 0.411 nan 8.310 nan 0.000 0.453 172 M N 1.405 120.961 119.600 -0.073 0.000 2.117 172 M HA -0.104 4.425 4.480 0.082 0.000 0.262 172 M C 1.765 178.021 176.300 -0.074 0.000 1.065 172 M CA 1.864 57.132 55.300 -0.053 0.000 1.114 172 M CB -1.098 31.500 32.600 -0.003 0.000 1.361 172 M HN 0.399 nan 8.290 nan 0.000 0.408 173 E N -0.345 119.808 120.200 -0.078 0.000 2.077 173 E HA -0.244 4.155 4.350 0.082 0.000 0.193 173 E C 2.145 178.669 176.600 -0.127 0.000 0.989 173 E CA 1.520 57.875 56.400 -0.074 0.000 0.800 173 E CB -0.290 29.373 29.700 -0.062 0.000 0.746 173 E HN 0.534 nan 8.360 nan 0.000 0.452 174 R N 0.632 120.994 120.500 -0.230 0.000 2.092 174 R HA -0.089 4.300 4.340 0.082 0.000 0.231 174 R C 2.235 178.214 176.300 -0.535 0.000 1.119 174 R CA 1.561 57.399 56.100 -0.438 0.000 0.970 174 R CB -0.063 29.868 30.300 -0.614 0.000 0.864 174 R HN -0.029 nan 8.270 nan 0.000 0.440 175 S N 0.397 115.883 115.700 -0.358 0.000 2.382 175 S HA -0.097 4.422 4.470 0.082 0.000 0.228 175 S C 1.794 176.404 174.600 0.016 0.000 1.027 175 S CA 1.266 59.367 58.200 -0.165 0.000 0.991 175 S CB -0.044 63.091 63.200 -0.108 0.000 0.823 175 S HN 0.300 nan 8.310 nan 0.000 0.469 176 M N 1.018 120.619 119.600 0.002 0.000 2.254 176 M HA 0.070 4.599 4.480 0.082 0.000 0.265 176 M C 1.967 178.346 176.300 0.133 0.000 1.066 176 M CA 1.166 56.514 55.300 0.080 0.000 1.123 176 M CB -1.125 31.510 32.600 0.057 0.000 1.388 176 M HN 0.245 nan 8.290 nan 0.000 0.425 177 R N -1.228 119.330 120.500 0.097 0.000 2.092 177 R HA -0.163 4.226 4.340 0.082 0.000 0.231 177 R C 1.997 178.510 176.300 0.354 0.000 1.119 177 R CA 1.157 57.360 56.100 0.172 0.000 0.970 177 R CB -0.208 30.167 30.300 0.124 0.000 0.864 177 R HN 0.375 nan 8.270 nan 0.000 0.440 178 W N 0.439 121.807 121.300 0.113 0.000 2.519 178 W HA 0.114 4.823 4.660 0.081 0.000 0.266 178 W C 2.212 178.831 176.519 0.166 0.000 1.253 178 W CA 0.282 57.718 57.345 0.152 0.000 1.274 178 W CB -0.636 28.934 29.460 0.184 0.000 1.114 178 W HN 0.151 nan 8.180 nan 0.000 0.596 179 A N 0.226 123.268 122.820 0.370 0.000 1.929 179 A HA -0.171 4.198 4.320 0.082 0.000 0.216 179 A C 2.039 179.850 177.584 0.378 0.000 1.176 179 A CA 2.000 54.246 52.037 0.348 0.000 0.628 179 A CB -0.504 18.675 19.000 0.299 0.000 0.816 179 A HN 0.073 nan 8.150 nan 0.000 0.444 180 K N 0.320 120.887 120.400 0.279 0.000 2.057 180 K HA -0.044 4.325 4.320 0.082 0.000 0.206 180 K C 2.034 178.732 176.600 0.163 0.000 1.050 180 K CA 1.593 57.990 56.287 0.185 0.000 0.935 180 K CB -0.370 32.217 32.500 0.145 0.000 0.715 180 K HN 0.431 nan 8.250 nan 0.000 0.439 181 R N -0.159 120.455 120.500 0.191 0.000 2.096 181 R HA -0.014 4.375 4.340 0.082 0.000 0.235 181 R C 2.392 178.772 176.300 0.134 0.000 1.127 181 R CA 1.601 57.785 56.100 0.140 0.000 0.968 181 R CB -0.280 30.096 30.300 0.128 0.000 0.861 181 R HN 0.145 nan 8.270 nan 0.000 0.440 182 S N 0.496 116.310 115.700 0.190 0.000 2.368 182 S HA -0.158 4.361 4.470 0.082 0.000 0.225 182 S C 1.799 176.523 174.600 0.207 0.000 1.030 182 S CA 1.384 59.704 58.200 0.200 0.000 0.999 182 S CB -0.209 63.141 63.200 0.249 0.000 0.844 182 S HN 0.202 nan 8.310 nan 0.000 0.459 183 R N 2.219 122.836 120.500 0.193 0.000 2.083 183 R HA -0.106 4.283 4.340 0.082 0.000 0.237 183 R C 1.370 177.734 176.300 0.107 0.000 1.137 183 R CA 2.036 58.183 56.100 0.079 0.000 0.951 183 R CB -1.126 29.107 30.300 -0.113 0.000 0.851 183 R HN 0.237 nan 8.270 nan 0.000 0.434 184 D N 0.153 120.606 120.400 0.087 0.000 2.144 184 D HA -0.079 4.610 4.640 0.082 0.000 0.199 184 D C 1.733 178.082 176.300 0.082 0.000 0.984 184 D CA 1.718 55.760 54.000 0.070 0.000 0.834 184 D CB -0.434 40.397 40.800 0.051 0.000 0.955 184 D HN 0.397 nan 8.370 nan 0.000 0.465 185 A N 0.565 123.443 122.820 0.096 0.000 1.877 185 A HA -0.178 4.191 4.320 0.082 0.000 0.216 185 A C 2.135 179.776 177.584 0.095 0.000 1.186 185 A CA 1.095 53.174 52.037 0.071 0.000 0.620 185 A CB -1.066 17.974 19.000 0.066 0.000 0.822 185 A HN 0.249 nan 8.150 nan 0.000 0.443 186 F N 1.286 121.237 119.950 0.002 0.000 2.102 186 F HA -0.201 4.375 4.527 0.081 0.000 0.298 186 F C 1.738 177.523 175.800 -0.025 0.000 1.105 186 F CA 2.227 60.226 58.000 -0.002 0.000 1.239 186 F CB -0.168 38.853 39.000 0.036 0.000 0.991 186 F HN 0.240 nan 8.300 nan 0.000 0.474 187 D N -0.431 120.117 120.400 0.246 0.000 2.178 187 D HA -0.123 4.566 4.640 0.082 0.000 0.202 187 D C 2.383 178.673 176.300 -0.017 0.000 0.974 187 D CA 1.339 55.404 54.000 0.109 0.000 0.841 187 D CB -0.333 40.534 40.800 0.111 0.000 0.953 187 D HN 0.256 nan 8.370 nan 0.000 0.478 188 S N -0.129 115.556 115.700 -0.024 0.000 2.481 188 S HA -0.078 4.441 4.470 0.082 0.000 0.231 188 S C 1.259 175.794 174.600 -0.108 0.000 0.996 188 S CA 0.107 58.276 58.200 -0.052 0.000 0.942 188 S CB 0.188 63.367 63.200 -0.035 0.000 0.768 188 S HN 0.154 nan 8.310 nan 0.000 0.520 189 R N 1.917 122.309 120.500 -0.181 0.000 2.565 189 R HA 0.197 4.586 4.340 0.082 0.000 0.286 189 R C 0.775 176.909 176.300 -0.276 0.000 1.256 189 R CA -0.181 55.757 56.100 -0.269 0.000 1.238 189 R CB 0.061 30.117 30.300 -0.407 0.000 1.153 189 R HN 0.158 nan 8.270 nan 0.000 0.553 190 K N 1.527 121.820 120.400 -0.177 0.000 2.049 190 K HA -0.328 4.041 4.320 0.082 0.000 0.219 190 K C 1.467 177.982 176.600 -0.142 0.000 1.056 190 K CA 2.335 58.543 56.287 -0.132 0.000 0.946 190 K CB -0.051 32.400 32.500 -0.081 0.000 0.723 190 K HN 0.615 nan 8.250 nan 0.000 0.453 191 E N 1.039 121.159 120.200 -0.134 0.000 2.085 191 E HA -0.291 4.108 4.350 0.082 0.000 0.194 191 E C 2.304 178.841 176.600 -0.105 0.000 0.994 191 E CA 1.489 57.843 56.400 -0.076 0.000 0.801 191 E CB 0.053 29.753 29.700 0.000 0.000 0.743 191 E HN 0.362 nan 8.360 nan 0.000 0.453 192 Q N -0.252 119.403 119.800 -0.241 0.000 2.049 192 Q HA -0.108 4.281 4.340 0.082 0.000 0.198 192 Q C 2.071 177.736 176.000 -0.558 0.000 0.971 192 Q CA 1.270 56.867 55.803 -0.343 0.000 0.833 192 Q CB -0.171 28.259 28.738 -0.515 0.000 0.896 192 Q HN 0.322 nan 8.270 nan 0.000 0.434 193 A N 0.715 123.158 122.820 -0.627 0.000 2.019 193 A HA -0.191 4.178 4.320 0.082 0.000 0.219 193 A C 1.611 179.172 177.584 -0.038 0.000 1.164 193 A CA 1.583 53.394 52.037 -0.377 0.000 0.644 193 A CB -0.339 18.553 19.000 -0.180 0.000 0.805 193 A HN 0.529 nan 8.150 nan 0.000 0.449 194 E N -0.802 119.363 120.200 -0.057 0.000 2.385 194 E HA 0.002 4.401 4.350 0.082 0.000 0.194 194 E C 0.824 177.451 176.600 0.046 0.000 1.013 194 E CA 0.414 56.822 56.400 0.014 0.000 0.866 194 E CB 0.076 29.774 29.700 -0.003 0.000 0.832 194 E HN 0.572 nan 8.360 nan 0.000 0.500 195 N N -0.301 118.421 118.700 0.037 0.000 2.257 195 N HA 0.138 4.927 4.740 0.082 0.000 0.200 195 N C 0.038 175.620 175.510 0.120 0.000 1.163 195 N CA 0.174 53.264 53.050 0.068 0.000 0.891 195 N CB 1.262 39.773 38.487 0.039 0.000 1.067 195 N HN -0.037 nan 8.380 nan 0.000 0.497 196 A N 0.476 123.393 122.820 0.160 0.000 2.312 196 A HA 0.890 5.259 4.320 0.082 0.000 0.310 196 A C -0.798 177.022 177.584 0.393 0.000 1.139 196 A CA -0.446 51.750 52.037 0.265 0.000 0.886 196 A CB 1.268 20.441 19.000 0.289 0.000 1.350 196 A HN 0.096 nan 8.150 nan 0.000 0.479 197 A N -0.463 122.516 122.820 0.266 0.000 2.384 197 A HA 0.754 5.123 4.320 0.082 0.000 0.312 197 A C -1.165 176.314 177.584 -0.175 0.000 1.113 197 A CA -0.492 51.541 52.037 -0.007 0.000 0.779 197 A CB 1.191 20.025 19.000 -0.277 0.000 1.307 197 A HN 0.949 nan 8.150 nan 0.000 0.436 198 L N 1.515 122.500 121.223 -0.398 0.000 2.381 198 L HA 0.609 4.998 4.340 0.082 0.000 0.274 198 L C -1.795 175.118 176.870 0.072 0.000 0.988 198 L CA -0.448 54.151 54.840 -0.401 0.000 0.824 198 L CB 1.354 42.847 42.059 -0.942 0.000 1.263 198 L HN 0.689 nan 8.230 nan 0.000 0.410 199 F N 1.801 121.574 119.950 -0.295 0.000 2.443 199 F HA 0.628 5.204 4.527 0.083 0.000 0.335 199 F C 0.916 176.306 175.800 -0.683 0.000 1.104 199 F CA -0.955 56.808 58.000 -0.395 0.000 1.013 199 F CB 2.014 40.873 39.000 -0.234 0.000 1.136 199 F HN 0.377 nan 8.300 nan 0.000 0.470 200 G N 2.705 110.848 108.800 -1.095 0.000 2.462 200 G HA2 0.666 4.675 3.960 0.082 0.000 0.319 200 G HA3 0.666 4.675 3.960 0.082 0.000 0.319 200 G C -1.076 173.499 174.900 -0.542 0.000 1.171 200 G CA -0.620 43.624 45.100 -1.426 0.000 0.920 200 G HN 0.526 nan 8.290 nan 0.000 0.499 201 I N 0.497 120.860 120.570 -0.345 0.000 2.418 201 I HA 0.234 4.453 4.170 0.082 0.000 0.287 201 I C 0.090 176.146 176.117 -0.103 0.000 1.008 201 I CA -0.533 60.663 61.300 -0.173 0.000 1.104 201 I CB 2.070 39.983 38.000 -0.144 0.000 1.264 201 I HN 0.410 nan 8.210 nan 0.000 0.438 202 Q N 5.866 125.628 119.800 -0.063 0.000 2.304 202 Q HA 0.249 4.638 4.340 0.082 0.000 0.260 202 Q C -0.862 175.117 176.000 -0.035 0.000 0.965 202 Q CA -0.219 55.569 55.803 -0.026 0.000 0.898 202 Q CB 1.183 29.913 28.738 -0.013 0.000 1.196 202 Q HN 0.527 nan 8.270 nan 0.000 0.402 203 Q N 1.114 120.906 119.800 -0.013 0.000 3.105 203 Q HA 0.567 4.956 4.340 0.082 0.000 0.280 203 Q C 0.034 176.055 176.000 0.036 0.000 1.042 203 Q CA 0.046 55.846 55.803 -0.005 0.000 0.857 203 Q CB 1.632 30.358 28.738 -0.019 0.000 1.468 203 Q HN 0.955 nan 8.270 nan 0.000 0.494 204 G N -0.307 108.531 108.800 0.063 0.000 2.173 204 G HA2 -0.168 3.841 3.960 0.082 0.000 0.142 204 G HA3 -0.168 3.841 3.960 0.082 0.000 0.142 204 G C 0.338 175.345 174.900 0.179 0.000 1.019 204 G CA 0.972 46.151 45.100 0.133 0.000 0.699 204 G HN 0.784 nan 8.290 nan 0.000 0.495 205 S N -2.218 113.540 115.700 0.097 0.000 3.938 205 S HA -0.362 4.157 4.470 0.082 0.000 0.624 205 S C 1.831 176.376 174.600 -0.092 0.000 2.186 205 S CA 3.435 61.647 58.200 0.020 0.000 4.144 205 S CB -1.222 62.012 63.200 0.056 0.000 0.230 205 S HN 2.020 nan 8.310 nan 0.000 0.755 206 V N -0.147 119.536 119.914 -0.385 0.000 3.444 206 V HA 0.542 4.711 4.120 0.082 0.000 0.308 206 V C 0.265 176.209 176.094 -0.250 0.000 1.371 206 V CA 0.284 62.408 62.300 -0.294 0.000 1.141 206 V CB -0.667 30.984 31.823 -0.286 0.000 1.037 206 V HN 0.469 nan 8.190 nan 0.000 0.433 207 F N 1.360 121.410 119.950 0.167 0.000 2.404 207 F HA 0.488 5.065 4.527 0.082 0.000 0.358 207 F C 1.612 177.408 175.800 -0.005 0.000 1.120 207 F CA -0.714 57.329 58.000 0.070 0.000 1.144 207 F CB 1.234 40.248 39.000 0.024 0.000 1.133 207 F HN 0.129 nan 8.300 nan 0.000 0.495 208 E N 3.012 123.123 120.200 -0.148 0.000 2.058 208 E HA -0.292 4.107 4.350 0.082 0.000 0.194 208 E C 1.969 178.453 176.600 -0.194 0.000 0.997 208 E CA 1.917 57.969 56.400 -0.580 0.000 0.801 208 E CB 0.030 29.081 29.700 -1.082 0.000 0.746 208 E HN 0.750 nan 8.360 nan 0.000 0.450 209 N N 0.971 119.616 118.700 -0.092 0.000 2.166 209 N HA -0.201 4.588 4.740 0.082 0.000 0.186 209 N C 2.017 177.527 175.510 0.001 0.000 1.019 209 N CA 1.284 54.304 53.050 -0.049 0.000 0.856 209 N CB -0.601 37.858 38.487 -0.046 0.000 0.993 209 N HN 0.318 nan 8.380 nan 0.000 0.426 210 L N -0.115 121.143 121.223 0.059 0.000 2.109 210 L HA 0.066 4.455 4.340 0.082 0.000 0.207 210 L C 2.775 179.691 176.870 0.076 0.000 1.086 210 L CA 0.598 55.483 54.840 0.075 0.000 0.760 210 L CB -0.265 41.879 42.059 0.142 0.000 0.910 210 L HN 0.061 nan 8.230 nan 0.000 0.437 211 R N 0.092 120.655 120.500 0.105 0.000 2.096 211 R HA -0.188 4.201 4.340 0.082 0.000 0.235 211 R C 2.171 178.509 176.300 0.063 0.000 1.127 211 R CA 1.243 57.410 56.100 0.111 0.000 0.968 211 R CB -0.408 30.026 30.300 0.223 0.000 0.861 211 R HN 0.330 nan 8.270 nan 0.000 0.440 212 Q N 1.132 120.953 119.800 0.035 0.000 2.046 212 Q HA -0.125 4.264 4.340 0.082 0.000 0.200 212 Q C 1.958 177.964 176.000 0.010 0.000 0.975 212 Q CA 1.678 57.487 55.803 0.010 0.000 0.836 212 Q CB -0.046 28.681 28.738 -0.017 0.000 0.896 212 Q HN 0.357 nan 8.270 nan 0.000 0.428 213 Q N -0.748 119.059 119.800 0.012 0.000 2.084 213 Q HA -0.151 4.238 4.340 0.082 0.000 0.202 213 Q C 2.221 178.236 176.000 0.025 0.000 0.978 213 Q CA 1.505 57.316 55.803 0.013 0.000 0.844 213 Q CB -0.284 28.459 28.738 0.009 0.000 0.898 213 Q HN 0.368 nan 8.270 nan 0.000 0.426 214 S N 0.175 115.894 115.700 0.031 0.000 2.356 214 S HA -0.182 4.338 4.470 0.082 0.000 0.223 214 S C 2.027 176.654 174.600 0.046 0.000 1.032 214 S CA 1.150 59.373 58.200 0.038 0.000 1.005 214 S CB -0.270 62.950 63.200 0.034 0.000 0.867 214 S HN 0.462 nan 8.310 nan 0.000 0.449 215 A N 1.631 124.467 122.820 0.026 0.000 1.883 215 A HA -0.162 4.207 4.320 0.082 0.000 0.217 215 A C 1.898 179.487 177.584 0.008 0.000 1.186 215 A CA 2.090 54.127 52.037 -0.001 0.000 0.624 215 A CB -1.041 17.936 19.000 -0.038 0.000 0.822 215 A HN 0.592 nan 8.150 nan 0.000 0.444 216 D N 0.013 120.421 120.400 0.013 0.000 2.117 216 D HA -0.062 4.627 4.640 0.082 0.000 0.197 216 D C 2.243 178.576 176.300 0.055 0.000 0.987 216 D CA 1.566 55.578 54.000 0.020 0.000 0.829 216 D CB -0.515 40.293 40.800 0.014 0.000 0.961 216 D HN 0.441 nan 8.370 nan 0.000 0.460 217 A N 0.645 123.507 122.820 0.070 0.000 1.902 217 A HA -0.141 4.228 4.320 0.082 0.000 0.217 217 A C 2.118 179.805 177.584 0.172 0.000 1.181 217 A CA 0.915 53.011 52.037 0.099 0.000 0.623 217 A CB -0.533 18.520 19.000 0.088 0.000 0.818 217 A HN 0.122 nan 8.150 nan 0.000 0.443 218 L N -0.485 120.872 121.223 0.223 0.000 2.056 218 L HA -0.068 4.322 4.340 0.082 0.000 0.207 218 L C 2.954 180.118 176.870 0.490 0.000 1.078 218 L CA 1.875 56.974 54.840 0.433 0.000 0.749 218 L CB -1.256 41.053 42.059 0.417 0.000 0.901 218 L HN 0.402 nan 8.230 nan 0.000 0.433 219 A N -0.930 122.051 122.820 0.267 0.000 1.930 219 A HA -0.217 4.152 4.320 0.082 0.000 0.217 219 A C 2.266 179.928 177.584 0.129 0.000 1.175 219 A CA 1.587 53.726 52.037 0.170 0.000 0.627 219 A CB -0.452 18.547 19.000 -0.003 0.000 0.815 219 A HN 0.413 nan 8.150 nan 0.000 0.443 220 E N 0.532 120.793 120.200 0.100 0.000 2.077 220 E HA -0.149 4.250 4.350 0.082 0.000 0.193 220 E C 1.655 178.276 176.600 0.034 0.000 0.989 220 E CA 1.634 58.070 56.400 0.059 0.000 0.800 220 E CB -0.408 29.325 29.700 0.055 0.000 0.746 220 E HN 0.641 nan 8.360 nan 0.000 0.452 221 I N -0.313 120.282 120.570 0.042 0.000 2.233 221 I HA 0.026 4.245 4.170 0.082 0.000 0.243 221 I C 0.995 176.975 176.117 -0.228 0.000 1.093 221 I CA 0.806 62.053 61.300 -0.088 0.000 1.380 221 I CB -0.421 37.524 38.000 -0.091 0.000 1.067 221 I HN 0.321 nan 8.210 nan 0.000 0.413 222 G N 0.973 109.679 108.800 -0.157 0.000 3.322 222 G HA2 -0.164 3.845 3.960 0.082 0.000 0.686 222 G HA3 -0.164 3.845 3.960 0.082 0.000 0.686 222 G C -0.857 173.723 174.900 -0.534 0.000 1.015 222 G CA -0.829 44.187 45.100 -0.139 0.000 0.826 222 G HN 0.070 nan 8.290 nan 0.000 0.538 223 F N 0.430 120.300 119.950 -0.133 0.000 2.650 223 F HA 0.546 5.122 4.527 0.082 0.000 0.320 223 F C 1.006 176.535 175.800 -0.451 0.000 1.091 223 F CA -0.954 56.790 58.000 -0.427 0.000 0.962 223 F CB 1.562 40.100 39.000 -0.770 0.000 1.363 223 F HN 0.342 nan 8.300 nan 0.000 0.482 224 D N 0.255 120.464 120.400 -0.318 0.000 2.289 224 D HA 0.198 4.887 4.640 0.082 0.000 0.207 224 D C 0.596 176.492 176.300 -0.674 0.000 0.966 224 D CA 0.837 54.552 54.000 -0.475 0.000 0.868 224 D CB 0.474 40.755 40.800 -0.865 0.000 0.943 224 D HN 0.583 nan 8.370 nan 0.000 0.514 225 G N -0.689 107.389 108.800 -1.202 0.000 2.677 225 G HA2 0.480 4.489 3.960 0.082 0.000 0.291 225 G HA3 0.480 4.489 3.960 0.082 0.000 0.291 225 G C -2.033 172.014 174.900 -1.423 0.000 1.435 225 G CA -0.695 43.349 45.100 -1.760 0.000 0.826 225 G HN -0.089 nan 8.290 nan 0.000 0.491 226 Y N -0.054 119.916 120.300 -0.550 0.000 2.373 226 Y HA 0.688 5.287 4.550 0.082 0.000 0.336 226 Y C 0.514 176.359 175.900 -0.091 0.000 0.979 226 Y CA -0.671 57.285 58.100 -0.240 0.000 1.080 226 Y CB 2.374 40.765 38.460 -0.116 0.000 1.190 226 Y HN 0.813 nan 8.280 nan 0.000 0.446 227 A N 2.219 125.058 122.820 0.032 0.000 2.312 227 A HA 0.782 5.151 4.320 0.082 0.000 0.328 227 A C -1.068 176.458 177.584 -0.096 0.000 1.158 227 A CA -0.740 51.287 52.037 -0.017 0.000 0.821 227 A CB 0.843 19.776 19.000 -0.111 0.000 1.170 227 A HN 0.531 nan 8.150 nan 0.000 0.490 228 V N 2.587 122.409 119.914 -0.153 0.000 2.304 228 V HA 0.517 4.686 4.120 0.082 0.000 0.269 228 V C 0.979 176.958 176.094 -0.191 0.000 1.036 228 V CA 0.183 62.399 62.300 -0.139 0.000 0.840 228 V CB 0.538 32.286 31.823 -0.124 0.000 1.036 228 V HN 1.097 nan 8.190 nan 0.000 0.466 229 G N 2.549 111.251 108.800 -0.164 0.000 2.511 229 G HA2 0.554 4.563 3.960 0.082 0.000 0.316 229 G HA3 0.554 4.563 3.960 0.082 0.000 0.316 229 G C 0.902 175.725 174.900 -0.128 0.000 1.210 229 G CA -0.005 44.986 45.100 -0.182 0.000 0.969 229 G HN 1.482 nan 8.290 nan 0.000 0.492 230 G N -1.828 106.899 108.800 -0.121 0.000 2.162 230 G HA2 -0.226 3.783 3.960 0.082 0.000 0.260 230 G HA3 -0.226 3.783 3.960 0.082 0.000 0.260 230 G C 0.283 175.138 174.900 -0.075 0.000 0.976 230 G CA 0.747 45.810 45.100 -0.061 0.000 0.655 230 G HN 0.596 nan 8.290 nan 0.000 0.533 231 L N -1.367 119.783 121.223 -0.120 0.000 2.298 231 L HA 0.703 5.092 4.340 0.082 0.000 0.268 231 L C 1.592 178.386 176.870 -0.127 0.000 1.010 231 L CA -0.571 54.192 54.840 -0.128 0.000 0.812 231 L CB 1.587 43.577 42.059 -0.115 0.000 1.331 231 L HN 1.187 nan 8.230 nan 0.000 0.450 232 A N 0.552 123.296 122.820 -0.126 0.000 2.869 232 A HA -0.132 4.237 4.320 0.082 0.000 0.280 232 A C 0.390 177.936 177.584 -0.064 0.000 1.458 232 A CA 0.817 52.800 52.037 -0.091 0.000 0.776 232 A CB -2.293 16.673 19.000 -0.056 0.000 1.028 232 A HN 0.925 nan 8.150 nan 0.000 0.547 233 V N -4.494 115.375 119.914 -0.076 0.000 3.085 233 V HA 0.689 4.858 4.120 0.082 0.000 0.345 233 V C 1.330 177.437 176.094 0.022 0.000 1.397 233 V CA 0.615 62.929 62.300 0.024 0.000 1.165 233 V CB -0.208 31.672 31.823 0.095 0.000 1.153 233 V HN 2.378 nan 8.190 nan 0.000 0.495 234 G N 1.487 110.240 108.800 -0.079 0.000 2.183 234 G HA2 -0.192 3.817 3.960 0.082 0.000 0.168 234 G HA3 -0.192 3.817 3.960 0.082 0.000 0.168 234 G C 0.682 175.436 174.900 -0.243 0.000 1.008 234 G CA 0.266 45.343 45.100 -0.038 0.000 0.677 234 G HN 0.669 nan 8.290 nan 0.000 0.498 235 E N 1.378 121.191 120.200 -0.644 0.000 2.442 235 E HA 0.401 4.800 4.350 0.082 0.000 0.195 235 E C 1.170 177.564 176.600 -0.343 0.000 1.030 235 E CA 1.157 57.037 56.400 -0.865 0.000 0.869 235 E CB -0.063 28.953 29.700 -1.141 0.000 0.857 235 E HN 1.961 nan 8.360 nan 0.000 0.505 236 G N 1.849 110.504 108.800 -0.242 0.000 2.705 236 G HA2 -0.311 3.698 3.960 0.082 0.000 0.686 236 G HA3 -0.311 3.698 3.960 0.082 0.000 0.686 236 G C 0.187 174.944 174.900 -0.238 0.000 1.285 236 G CA 0.080 45.072 45.100 -0.180 0.000 0.800 236 G HN 0.223 nan 8.290 nan 0.000 0.611 237 Q N 0.054 119.683 119.800 -0.284 0.000 2.061 237 Q HA -0.189 4.200 4.340 0.082 0.000 0.204 237 Q C 2.051 177.720 176.000 -0.551 0.000 0.984 237 Q CA 2.509 57.999 55.803 -0.522 0.000 0.846 237 Q CB -0.154 28.220 28.738 -0.606 0.000 0.902 237 Q HN 0.694 nan 8.270 nan 0.000 0.421 238 D N 0.168 120.379 120.400 -0.316 0.000 2.106 238 D HA -0.205 4.484 4.640 0.082 0.000 0.191 238 D C 1.763 178.009 176.300 -0.091 0.000 0.997 238 D CA 1.670 55.576 54.000 -0.157 0.000 0.834 238 D CB -0.202 40.546 40.800 -0.087 0.000 0.956 238 D HN 0.305 nan 8.370 nan 0.000 0.448 239 E N -0.043 120.086 120.200 -0.118 0.000 2.072 239 E HA -0.111 4.288 4.350 0.082 0.000 0.191 239 E C 2.044 178.574 176.600 -0.117 0.000 0.985 239 E CA 0.687 57.028 56.400 -0.099 0.000 0.801 239 E CB -0.250 29.372 29.700 -0.130 0.000 0.750 239 E HN 0.282 nan 8.360 nan 0.000 0.452 240 M N -0.752 118.753 119.600 -0.158 0.000 2.080 240 M HA -0.168 4.361 4.480 0.082 0.000 0.260 240 M C 1.379 177.714 176.300 0.058 0.000 1.068 240 M CA 1.525 56.763 55.300 -0.103 0.000 1.109 240 M CB -0.165 32.361 32.600 -0.124 0.000 1.342 240 M HN 0.115 nan 8.290 nan 0.000 0.405 241 F N 0.464 120.353 119.950 -0.102 0.000 2.134 241 F HA -0.145 4.431 4.527 0.081 0.000 0.299 241 F C 2.684 178.396 175.800 -0.146 0.000 1.097 241 F CA 1.487 59.433 58.000 -0.091 0.000 1.264 241 F CB -1.341 37.632 39.000 -0.045 0.000 1.001 241 F HN 0.284 nan 8.300 nan 0.000 0.479 242 R N 0.275 120.806 120.500 0.051 0.000 2.081 242 R HA -0.128 4.261 4.340 0.082 0.000 0.235 242 R C 2.109 178.186 176.300 -0.372 0.000 1.131 242 R CA 1.519 57.581 56.100 -0.063 0.000 0.960 242 R CB -0.339 29.963 30.300 0.003 0.000 0.856 242 R HN 0.133 nan 8.270 nan 0.000 0.436 243 V N 1.202 120.851 119.914 -0.443 0.000 2.427 243 V HA -0.213 3.956 4.120 0.082 0.000 0.248 243 V C 2.324 177.889 176.094 -0.881 0.000 1.051 243 V CA 1.460 63.216 62.300 -0.905 0.000 1.048 243 V CB -0.350 31.238 31.823 -0.391 0.000 0.666 243 V HN 0.338 nan 8.190 nan 0.000 0.456 244 L N -0.251 120.734 121.223 -0.397 0.000 2.083 244 L HA -0.178 4.211 4.340 0.082 0.000 0.209 244 L C 2.409 179.118 176.870 -0.269 0.000 1.083 244 L CA 1.375 56.062 54.840 -0.255 0.000 0.752 244 L CB -0.763 41.240 42.059 -0.094 0.000 0.899 244 L HN 0.343 nan 8.230 nan 0.000 0.433 245 D N 0.431 120.663 120.400 -0.279 0.000 2.116 245 D HA -0.228 4.461 4.640 0.082 0.000 0.193 245 D C 1.861 178.117 176.300 -0.073 0.000 0.998 245 D CA 1.850 55.760 54.000 -0.150 0.000 0.836 245 D CB -0.150 40.602 40.800 -0.080 0.000 0.951 245 D HN 0.490 nan 8.370 nan 0.000 0.449 246 F N -0.592 119.353 119.950 -0.008 0.000 2.656 246 F HA 0.370 4.946 4.527 0.082 0.000 0.291 246 F C 2.122 177.903 175.800 -0.032 0.000 1.122 246 F CA -0.152 57.839 58.000 -0.015 0.000 1.427 246 F CB -0.509 38.489 39.000 -0.003 0.000 1.125 246 F HN -0.253 nan 8.300 nan 0.000 0.583 247 S N 1.146 116.865 115.700 0.031 0.000 2.362 247 S HA -0.066 4.453 4.470 0.082 0.000 0.221 247 S C 2.190 176.759 174.600 -0.052 0.000 1.032 247 S CA 1.256 59.496 58.200 0.066 0.000 0.973 247 S CB -0.569 62.596 63.200 -0.058 0.000 0.849 247 S HN 0.250 nan 8.310 nan 0.000 0.465 248 V N 2.855 122.695 119.914 -0.123 0.000 2.392 248 V HA -0.099 4.071 4.120 0.082 0.000 0.249 248 V C -0.898 175.071 176.094 -0.209 0.000 1.059 248 V CA 1.635 63.808 62.300 -0.212 0.000 1.051 248 V CB -1.848 29.872 31.823 -0.173 0.000 0.658 248 V HN 0.330 nan 8.190 nan 0.000 0.455 249 P HA -0.098 nan 4.420 nan 0.000 0.225 249 P C 1.746 179.010 177.300 -0.061 0.000 1.148 249 P CA 1.308 64.379 63.100 -0.049 0.000 0.779 249 P CB -0.115 31.589 31.700 0.006 0.000 0.780 250 M N -1.907 117.654 119.600 -0.066 0.000 2.394 250 M HA -0.014 4.515 4.480 0.082 0.000 0.264 250 M C 0.743 176.958 176.300 -0.142 0.000 1.073 250 M CA 0.860 56.120 55.300 -0.067 0.000 1.111 250 M CB -0.503 32.083 32.600 -0.024 0.000 1.401 250 M HN -0.100 nan 8.290 nan 0.000 0.448 251 L N 0.571 121.656 121.223 -0.230 0.000 2.439 251 L HA 0.272 4.661 4.340 0.082 0.000 0.261 251 L C -2.106 174.610 176.870 -0.256 0.000 1.153 251 L CA -2.206 52.422 54.840 -0.353 0.000 0.808 251 L CB -0.416 41.369 42.059 -0.456 0.000 1.126 251 L HN -0.246 nan 8.230 nan 0.000 0.460 252 P HA -0.034 nan 4.420 nan 0.000 0.263 252 P C -0.100 177.276 177.300 0.127 0.000 1.195 252 P CA 0.228 63.256 63.100 -0.120 0.000 0.762 252 P CB 0.553 32.141 31.700 -0.187 0.000 0.799 253 D N 2.643 123.118 120.400 0.125 0.000 2.178 253 D HA -0.185 4.505 4.640 0.082 0.000 0.202 253 D C 1.026 177.427 176.300 0.168 0.000 0.974 253 D CA 1.104 55.219 54.000 0.191 0.000 0.841 253 D CB -0.010 40.859 40.800 0.115 0.000 0.953 253 D HN 0.378 nan 8.370 nan 0.000 0.478 254 D N -0.745 119.747 120.400 0.153 0.000 2.324 254 D HA -0.024 4.665 4.640 0.082 0.000 0.235 254 D C -0.100 176.402 176.300 0.337 0.000 1.095 254 D CA 0.219 54.332 54.000 0.187 0.000 0.871 254 D CB 0.044 40.920 40.800 0.127 0.000 0.906 254 D HN 0.025 nan 8.370 nan 0.000 0.522 255 K N 0.573 121.130 120.400 0.261 0.000 2.328 255 K HA 0.478 4.847 4.320 0.082 0.000 0.246 255 K C -2.828 173.582 176.600 -0.317 0.000 0.955 255 K CA -2.398 53.982 56.287 0.155 0.000 0.817 255 K CB 1.449 34.108 32.500 0.266 0.000 1.208 255 K HN -0.130 nan 8.250 nan 0.000 0.432 256 P HA 0.047 nan 4.420 nan 0.000 0.267 256 P C -0.829 176.259 177.300 -0.353 0.000 1.200 256 P CA 0.252 62.813 63.100 -0.898 0.000 0.772 256 P CB 0.328 31.607 31.700 -0.702 0.000 0.855 257 H N 1.769 120.747 119.070 -0.153 0.000 2.587 257 H HA 0.285 4.890 4.556 0.082 0.000 0.325 257 H C -0.953 174.364 175.328 -0.017 0.000 1.012 257 H CA -0.378 55.637 56.048 -0.055 0.000 1.213 257 H CB 0.407 30.141 29.762 -0.046 0.000 1.431 257 H HN 0.378 nan 8.280 nan 0.000 0.492 258 Y N 4.317 124.614 120.300 -0.005 0.000 2.334 258 Y HA 0.318 4.917 4.550 0.082 0.000 0.336 258 Y C -1.330 174.489 175.900 -0.134 0.000 0.960 258 Y CA -1.616 56.434 58.100 -0.083 0.000 1.164 258 Y CB 0.743 39.249 38.460 0.077 0.000 1.155 258 Y HN 0.477 nan 8.280 nan 0.000 0.478 259 L N 7.878 129.003 121.223 -0.162 0.000 2.270 259 L HA 0.441 4.830 4.340 0.082 0.000 0.286 259 L C -0.662 176.014 176.870 -0.323 0.000 1.059 259 L CA -0.258 54.429 54.840 -0.255 0.000 0.839 259 L CB 0.120 42.090 42.059 -0.147 0.000 1.221 259 L HN 0.704 nan 8.230 nan 0.000 0.431 260 M N 4.688 123.928 119.600 -0.600 0.000 2.228 260 M HA 0.287 4.816 4.480 0.082 0.000 0.351 260 M C 1.386 177.523 176.300 -0.272 0.000 1.233 260 M CA 0.667 55.620 55.300 -0.579 0.000 1.129 260 M CB 0.522 32.715 32.600 -0.678 0.000 1.604 260 M HN 0.848 nan 8.290 nan 0.000 0.457 261 G N 2.218 110.925 108.800 -0.155 0.000 2.179 261 G HA2 -0.180 3.829 3.960 0.082 0.000 0.257 261 G HA3 -0.180 3.829 3.960 0.082 0.000 0.257 261 G C -0.334 174.580 174.900 0.024 0.000 1.010 261 G CA -0.175 44.863 45.100 -0.104 0.000 0.736 261 G HN 0.585 nan 8.290 nan 0.000 0.513 262 V N -0.260 119.742 119.914 0.147 0.000 2.409 262 V HA 0.765 4.934 4.120 0.082 0.000 0.291 262 V C 1.008 177.321 176.094 0.365 0.000 1.020 262 V CA 0.527 62.972 62.300 0.243 0.000 0.848 262 V CB 1.455 33.462 31.823 0.306 0.000 0.990 262 V HN 0.735 nan 8.190 nan 0.000 0.430 263 G N 3.799 112.772 108.800 0.288 0.000 3.430 263 G HA2 0.114 4.123 3.960 0.082 0.000 0.222 263 G HA3 0.114 4.123 3.960 0.082 0.000 0.222 263 G C 0.348 175.391 174.900 0.239 0.000 1.102 263 G CA -0.341 44.972 45.100 0.356 0.000 0.927 263 G HN 0.516 nan 8.290 nan 0.000 0.597 264 K N 1.352 121.850 120.400 0.163 0.000 2.448 264 K HA 0.139 4.508 4.320 0.082 0.000 0.278 264 K C -1.644 174.912 176.600 -0.073 0.000 1.009 264 K CA -1.243 55.115 56.287 0.118 0.000 0.995 264 K CB 1.547 34.149 32.500 0.169 0.000 0.917 264 K HN -0.117 nan 8.250 nan 0.000 0.481 265 P HA -0.247 nan 4.420 nan 0.000 0.215 265 P C 0.761 177.909 177.300 -0.254 0.000 1.163 265 P CA 1.437 64.244 63.100 -0.487 0.000 0.894 265 P CB 0.201 31.563 31.700 -0.564 0.000 0.791 266 D N -1.315 119.108 120.400 0.039 0.000 2.144 266 D HA -0.157 4.532 4.640 0.082 0.000 0.199 266 D C 1.429 177.881 176.300 0.254 0.000 0.984 266 D CA 1.168 55.342 54.000 0.289 0.000 0.834 266 D CB -0.645 40.488 40.800 0.555 0.000 0.955 266 D HN -0.001 nan 8.370 nan 0.000 0.465 267 D N -0.331 120.182 120.400 0.189 0.000 2.117 267 D HA -0.099 4.590 4.640 0.082 0.000 0.197 267 D C 2.211 178.640 176.300 0.215 0.000 0.987 267 D CA 0.558 54.718 54.000 0.266 0.000 0.829 267 D CB -0.190 40.708 40.800 0.164 0.000 0.961 267 D HN 0.358 nan 8.370 nan 0.000 0.460 268 I N 0.252 120.774 120.570 -0.079 0.000 2.179 268 I HA -0.226 3.993 4.170 0.082 0.000 0.242 268 I C 2.354 178.354 176.117 -0.196 0.000 1.088 268 I CA 0.603 61.631 61.300 -0.453 0.000 1.357 268 I CB -0.176 37.358 38.000 -0.776 0.000 1.051 268 I HN -0.097 nan 8.210 nan 0.000 0.409 269 V N 1.097 120.941 119.914 -0.117 0.000 2.287 269 V HA -0.246 3.923 4.120 0.082 0.000 0.248 269 V C 2.585 178.754 176.094 0.125 0.000 1.053 269 V CA 2.288 64.608 62.300 0.033 0.000 1.027 269 V CB -1.444 30.328 31.823 -0.085 0.000 0.646 269 V HN 0.588 nan 8.190 nan 0.000 0.447 270 G N -0.704 108.150 108.800 0.090 0.000 2.408 270 G HA2 -0.158 3.851 3.960 0.082 0.000 0.217 270 G HA3 -0.158 3.851 3.960 0.082 0.000 0.217 270 G C 1.738 176.462 174.900 -0.293 0.000 1.150 270 G CA 0.983 45.938 45.100 -0.243 0.000 0.776 270 G HN 0.613 nan 8.290 nan 0.000 0.542 271 A N 0.151 123.006 122.820 0.058 0.000 1.898 271 A HA 0.126 4.495 4.320 0.082 0.000 0.216 271 A C 2.570 180.302 177.584 0.247 0.000 1.181 271 A CA 1.639 53.801 52.037 0.208 0.000 0.620 271 A CB -0.539 18.802 19.000 0.570 0.000 0.819 271 A HN 0.230 nan 8.150 nan 0.000 0.442 272 V N 0.315 120.431 119.914 0.338 0.000 2.407 272 V HA -0.254 3.915 4.120 0.082 0.000 0.248 272 V C 2.275 178.505 176.094 0.226 0.000 1.055 272 V CA 2.170 64.634 62.300 0.274 0.000 1.049 272 V CB -0.837 31.097 31.823 0.186 0.000 0.662 272 V HN 0.635 nan 8.190 nan 0.000 0.455 273 E N -0.130 120.249 120.200 0.298 0.000 2.265 273 E HA -0.168 4.231 4.350 0.082 0.000 0.196 273 E C 1.869 178.525 176.600 0.093 0.000 0.996 273 E CA 0.733 57.297 56.400 0.273 0.000 0.832 273 E CB -0.074 29.681 29.700 0.092 0.000 0.756 273 E HN 0.554 nan 8.360 nan 0.000 0.491 274 R N -0.834 119.684 120.500 0.029 0.000 2.507 274 R HA 0.158 4.547 4.340 0.082 0.000 0.298 274 R C 0.708 177.030 176.300 0.036 0.000 0.999 274 R CA 0.416 56.510 56.100 -0.011 0.000 1.082 274 R CB 1.083 31.322 30.300 -0.103 0.000 1.246 274 R HN 0.178 nan 8.270 nan 0.000 0.553 275 G N 0.815 109.671 108.800 0.092 0.000 2.159 275 G HA2 -0.193 3.816 3.960 0.082 0.000 0.227 275 G HA3 -0.193 3.816 3.960 0.082 0.000 0.227 275 G C 0.083 175.105 174.900 0.203 0.000 0.986 275 G CA -0.602 44.588 45.100 0.151 0.000 0.651 275 G HN 0.114 nan 8.290 nan 0.000 0.523 276 I N 1.594 122.241 120.570 0.129 0.000 2.474 276 I HA 0.295 4.514 4.170 0.082 0.000 0.287 276 I C 0.531 176.651 176.117 0.006 0.000 1.048 276 I CA -0.157 61.164 61.300 0.034 0.000 1.383 276 I CB 1.161 39.097 38.000 -0.107 0.000 1.412 276 I HN 0.052 nan 8.210 nan 0.000 0.531 277 D N 4.919 125.275 120.400 -0.074 0.000 2.454 277 D HA 0.201 4.890 4.640 0.082 0.000 0.214 277 D C 0.279 176.537 176.300 -0.070 0.000 1.088 277 D CA 0.691 54.670 54.000 -0.035 0.000 0.855 277 D CB 1.026 41.778 40.800 -0.081 0.000 1.025 277 D HN 0.402 nan 8.370 nan 0.000 0.502 278 M N 0.185 119.628 119.600 -0.261 0.000 2.446 278 M HA 0.442 4.972 4.480 0.082 0.000 0.294 278 M C -1.481 174.589 176.300 -0.384 0.000 1.158 278 M CA -0.584 54.599 55.300 -0.196 0.000 0.899 278 M CB 2.929 35.400 32.600 -0.215 0.000 1.687 278 M HN -0.308 nan 8.290 nan 0.000 0.455 279 F N 0.061 120.099 119.950 0.145 0.000 2.626 279 F HA 0.664 5.239 4.527 0.081 0.000 0.311 279 F C -0.907 174.874 175.800 -0.032 0.000 1.088 279 F CA -0.793 57.336 58.000 0.216 0.000 0.949 279 F CB 2.077 41.282 39.000 0.342 0.000 1.322 279 F HN 0.643 nan 8.300 nan 0.000 0.461 280 D N -0.485 120.042 120.400 0.212 0.000 2.803 280 D HA 0.596 5.285 4.640 0.082 0.000 0.218 280 D C -1.669 174.666 176.300 0.058 0.000 1.245 280 D CA -0.398 53.514 54.000 -0.147 0.000 0.821 280 D CB 1.972 42.744 40.800 -0.046 0.000 1.626 280 D HN 0.840 nan 8.370 nan 0.000 0.487 281 C N 1.981 121.293 119.300 0.021 0.000 3.292 281 C HA 0.436 4.945 4.460 0.082 0.000 0.368 281 C C 0.744 175.800 174.990 0.111 0.000 1.141 281 C CA -0.095 59.009 59.018 0.143 0.000 1.194 281 C CB 1.035 28.939 27.740 0.275 0.000 1.533 281 C HN 0.956 nan 8.230 nan 0.000 0.532 282 V N 3.516 123.476 119.914 0.077 0.000 3.306 282 V HA 0.101 4.270 4.120 0.082 0.000 0.264 282 V C 1.802 177.932 176.094 0.060 0.000 1.149 282 V CA 1.442 63.772 62.300 0.050 0.000 1.143 282 V CB -0.871 30.979 31.823 0.045 0.000 0.767 282 V HN 0.886 nan 8.190 nan 0.000 0.476 283 L N 0.552 121.831 121.223 0.093 0.000 2.010 283 L HA -0.164 4.225 4.340 0.082 0.000 0.219 283 L C 0.321 177.267 176.870 0.126 0.000 1.077 283 L CA 2.850 57.773 54.840 0.137 0.000 0.773 283 L CB -1.269 40.915 42.059 0.208 0.000 0.892 283 L HN 0.350 nan 8.230 nan 0.000 0.436 284 P HA -0.179 nan 4.420 nan 0.000 0.213 284 P C 1.608 178.927 177.300 0.031 0.000 1.170 284 P CA 2.631 65.660 63.100 -0.118 0.000 0.902 284 P CB -0.239 31.133 31.700 -0.547 0.000 0.789 285 T N -0.971 113.584 114.554 0.001 0.000 2.701 285 T HA -0.178 4.221 4.350 0.082 0.000 0.263 285 T C 1.847 176.557 174.700 0.016 0.000 1.040 285 T CA 1.368 63.473 62.100 0.008 0.000 1.147 285 T CB -1.132 67.731 68.868 -0.009 0.000 0.865 285 T HN 0.208 nan 8.240 nan 0.000 0.426 286 R N 1.718 122.232 120.500 0.025 0.000 2.105 286 R HA -0.003 4.386 4.340 0.082 0.000 0.239 286 R C 2.419 178.729 176.300 0.017 0.000 1.135 286 R CA 1.768 57.882 56.100 0.022 0.000 0.967 286 R CB -1.112 29.209 30.300 0.036 0.000 0.861 286 R HN 0.310 nan 8.270 nan 0.000 0.442 287 S N 0.532 116.256 115.700 0.039 0.000 2.465 287 S HA -0.061 4.458 4.470 0.082 0.000 0.241 287 S C 1.689 176.272 174.600 -0.029 0.000 1.000 287 S CA 1.072 59.273 58.200 0.000 0.000 0.964 287 S CB -0.137 63.072 63.200 0.014 0.000 0.763 287 S HN 0.728 nan 8.310 nan 0.000 0.512 288 G N 0.497 109.293 108.800 -0.007 0.000 2.920 288 G HA2 -0.006 4.003 3.960 0.082 0.000 0.208 288 G HA3 -0.006 4.003 3.960 0.082 0.000 0.208 288 G C 1.433 176.308 174.900 -0.043 0.000 1.159 288 G CA -0.144 44.942 45.100 -0.023 0.000 0.784 288 G HN 0.239 nan 8.290 nan 0.000 0.535 289 R N 0.271 120.748 120.500 -0.038 0.000 2.038 289 R HA 0.117 4.506 4.340 0.082 0.000 0.214 289 R C 1.969 178.238 176.300 -0.052 0.000 1.249 289 R CA 0.541 56.616 56.100 -0.043 0.000 1.025 289 R CB -0.960 29.324 30.300 -0.027 0.000 0.911 289 R HN 0.165 nan 8.270 nan 0.000 0.456 290 N N -0.300 118.373 118.700 -0.046 0.000 2.364 290 N HA -0.077 4.712 4.740 0.082 0.000 0.183 290 N C 0.610 176.080 175.510 -0.066 0.000 1.022 290 N CA 1.576 54.597 53.050 -0.050 0.000 0.883 290 N CB 0.122 38.585 38.487 -0.040 0.000 0.965 290 N HN 0.571 nan 8.380 nan 0.000 0.438 291 G N -0.303 108.449 108.800 -0.081 0.000 2.151 291 G HA2 -0.230 3.779 3.960 0.082 0.000 0.156 291 G HA3 -0.230 3.779 3.960 0.082 0.000 0.156 291 G C -0.331 174.491 174.900 -0.130 0.000 1.017 291 G CA -0.273 44.768 45.100 -0.099 0.000 0.686 291 G HN 0.429 nan 8.290 nan 0.000 0.503 292 Q N 0.283 119.988 119.800 -0.158 0.000 2.296 292 Q HA 0.698 5.087 4.340 0.082 0.000 0.257 292 Q C 0.060 175.857 176.000 -0.339 0.000 0.942 292 Q CA 0.093 55.739 55.803 -0.262 0.000 0.939 292 Q CB 1.025 29.584 28.738 -0.299 0.000 1.198 292 Q HN 0.917 nan 8.270 nan 0.000 0.429 293 A N 4.437 127.036 122.820 -0.368 0.000 2.331 293 A HA 0.597 4.966 4.320 0.082 0.000 0.320 293 A C -1.294 176.031 177.584 -0.433 0.000 1.138 293 A CA -0.608 51.259 52.037 -0.284 0.000 0.790 293 A CB 0.540 19.401 19.000 -0.231 0.000 1.206 293 A HN 0.739 nan 8.150 nan 0.000 0.470 294 F N 1.623 121.438 119.950 -0.225 0.000 2.399 294 F HA 0.540 5.114 4.527 0.078 0.000 0.342 294 F C 1.353 176.641 175.800 -0.854 0.000 1.106 294 F CA 0.765 58.386 58.000 -0.633 0.000 1.196 294 F CB 1.800 40.204 39.000 -0.993 0.000 1.163 294 F HN 0.659 nan 8.300 nan 0.000 0.547 295 T N -1.583 112.603 114.554 -0.613 0.000 2.864 295 T HA 0.247 4.646 4.350 0.082 0.000 0.299 295 T C 0.025 174.626 174.700 -0.165 0.000 1.166 295 T CA -0.925 60.945 62.100 -0.383 0.000 1.007 295 T CB 0.685 69.472 68.868 -0.136 0.000 1.219 295 T HN 0.575 nan 8.240 nan 0.000 0.506 296 W N 0.354 121.865 121.300 0.351 0.000 2.611 296 W HA 0.137 4.846 4.660 0.080 0.000 0.251 296 W C 1.141 177.755 176.519 0.157 0.000 1.265 296 W CA 0.107 57.697 57.345 0.408 0.000 1.295 296 W CB 0.135 29.790 29.460 0.326 0.000 1.129 296 W HN 0.658 nan 8.180 nan 0.000 0.630 297 D N -0.388 120.100 120.400 0.145 0.000 2.358 297 D HA 0.264 4.953 4.640 0.082 0.000 0.224 297 D C 1.068 177.175 176.300 -0.321 0.000 1.123 297 D CA 0.873 54.845 54.000 -0.046 0.000 0.833 297 D CB 0.186 40.986 40.800 -0.000 0.000 0.946 297 D HN 0.098 nan 8.370 nan 0.000 0.505 298 G N 2.357 110.791 108.800 -0.610 0.000 2.612 298 G HA2 -0.144 3.865 3.960 0.082 0.000 0.686 298 G HA3 -0.144 3.865 3.960 0.082 0.000 0.686 298 G C -3.025 171.541 174.900 -0.557 0.000 1.274 298 G CA -1.127 43.318 45.100 -1.091 0.000 0.849 298 G HN -0.124 nan 8.290 nan 0.000 0.595 299 P HA 0.574 nan 4.420 nan 0.000 0.274 299 P C 0.110 177.239 177.300 -0.285 0.000 1.231 299 P CA -0.201 62.660 63.100 -0.398 0.000 0.790 299 P CB 1.042 32.465 31.700 -0.461 0.000 0.951 300 I N -1.649 118.755 120.570 -0.276 0.000 2.785 300 I HA 0.543 4.762 4.170 0.082 0.000 0.302 300 I C -0.591 175.431 176.117 -0.158 0.000 1.069 300 I CA -1.127 60.085 61.300 -0.146 0.000 1.045 300 I CB 2.376 40.282 38.000 -0.157 0.000 1.236 300 I HN 0.082 nan 8.210 nan 0.000 0.429 301 N N 3.977 122.674 118.700 -0.004 0.000 2.527 301 N HA 0.213 5.002 4.740 0.082 0.000 0.236 301 N C 0.447 176.000 175.510 0.073 0.000 0.999 301 N CA -0.343 52.700 53.050 -0.010 0.000 0.935 301 N CB 1.363 39.865 38.487 0.026 0.000 1.132 301 N HN 0.865 nan 8.380 nan 0.000 0.511 302 I N 4.190 124.694 120.570 -0.109 0.000 2.530 302 I HA -0.170 4.049 4.170 0.082 0.000 0.257 302 I C 1.923 178.189 176.117 0.249 0.000 1.179 302 I CA 1.228 62.456 61.300 -0.121 0.000 1.440 302 I CB 0.107 37.989 38.000 -0.197 0.000 1.087 302 I HN 0.479 nan 8.210 nan 0.000 0.440 303 R N 0.201 120.796 120.500 0.158 0.000 2.235 303 R HA -0.046 4.343 4.340 0.082 0.000 0.213 303 R C 0.971 177.454 176.300 0.305 0.000 1.059 303 R CA 0.038 56.215 56.100 0.128 0.000 0.997 303 R CB -0.629 29.669 30.300 -0.002 0.000 0.884 303 R HN 0.393 nan 8.270 nan 0.000 0.462 304 N N 1.199 120.104 118.700 0.341 0.000 2.412 304 N HA -0.070 4.719 4.740 0.082 0.000 0.254 304 N C 0.825 176.439 175.510 0.174 0.000 1.232 304 N CA 0.376 53.554 53.050 0.213 0.000 0.880 304 N CB 1.155 39.711 38.487 0.115 0.000 1.076 304 N HN 0.093 nan 8.380 nan 0.000 0.458 305 A N 5.052 127.919 122.820 0.078 0.000 1.986 305 A HA -0.238 4.131 4.320 0.082 0.000 0.220 305 A C 1.978 179.447 177.584 -0.192 0.000 1.171 305 A CA 1.817 53.853 52.037 -0.002 0.000 0.640 305 A CB -0.429 18.570 19.000 -0.003 0.000 0.811 305 A HN 0.922 nan 8.150 nan 0.000 0.451 306 R N -2.000 118.306 120.500 -0.324 0.000 2.293 306 R HA -0.043 4.346 4.340 0.082 0.000 0.219 306 R C 0.667 176.635 176.300 -0.552 0.000 1.091 306 R CA 1.549 57.368 56.100 -0.469 0.000 1.004 306 R CB -0.529 29.404 30.300 -0.611 0.000 0.865 306 R HN 0.426 nan 8.270 nan 0.000 0.469 307 F N 1.407 121.219 119.950 -0.230 0.000 2.695 307 F HA 0.197 4.775 4.527 0.086 0.000 0.303 307 F C 2.149 177.659 175.800 -0.484 0.000 1.091 307 F CA 0.028 57.865 58.000 -0.273 0.000 1.300 307 F CB 0.378 39.276 39.000 -0.170 0.000 1.071 307 F HN 0.099 nan 8.300 nan 0.000 0.578 308 S N 0.214 115.590 115.700 -0.540 0.000 2.400 308 S HA -0.201 4.318 4.470 0.082 0.000 0.232 308 S C 1.092 175.631 174.600 -0.101 0.000 1.025 308 S CA 1.556 59.485 58.200 -0.452 0.000 0.993 308 S CB -0.376 62.705 63.200 -0.198 0.000 0.808 308 S HN 0.570 nan 8.310 nan 0.000 0.478 309 E N 0.547 120.710 120.200 -0.063 0.000 2.968 309 E HA 0.213 4.612 4.350 0.082 0.000 0.202 309 E C -1.149 175.464 176.600 0.022 0.000 0.979 309 E CA -0.298 56.101 56.400 -0.001 0.000 1.192 309 E CB 0.376 30.072 29.700 -0.007 0.000 1.059 309 E HN 0.323 nan 8.360 nan 0.000 0.470 310 D N 1.428 121.857 120.400 0.048 0.000 2.336 310 D HA 0.095 4.784 4.640 0.082 0.000 0.249 310 D C 0.821 177.176 176.300 0.091 0.000 1.213 310 D CA -0.079 53.973 54.000 0.088 0.000 0.870 310 D CB 1.002 41.919 40.800 0.195 0.000 1.076 310 D HN 0.190 nan 8.370 nan 0.000 0.483 311 L N 2.993 124.258 121.223 0.070 0.000 2.492 311 L HA 0.043 4.432 4.340 0.082 0.000 0.223 311 L C 1.315 178.224 176.870 0.066 0.000 1.132 311 L CA 0.351 55.231 54.840 0.067 0.000 0.850 311 L CB -0.081 42.005 42.059 0.045 0.000 0.966 311 L HN 0.144 nan 8.230 nan 0.000 0.454 312 K N 1.166 121.606 120.400 0.068 0.000 2.180 312 K HA 0.165 4.534 4.320 0.082 0.000 0.251 312 K C -2.143 174.490 176.600 0.054 0.000 1.014 312 K CA -1.602 54.721 56.287 0.060 0.000 0.913 312 K CB 0.087 32.626 32.500 0.065 0.000 1.008 312 K HN -0.147 nan 8.250 nan 0.000 0.490 313 P HA -0.008 nan 4.420 nan 0.000 0.276 313 P C 0.633 177.911 177.300 -0.036 0.000 1.261 313 P CA -0.445 62.676 63.100 0.036 0.000 0.800 313 P CB 0.551 32.289 31.700 0.064 0.000 1.066 314 L N -0.180 120.962 121.223 -0.135 0.000 2.021 314 L HA -0.118 4.271 4.340 0.082 0.000 0.215 314 L C 1.188 177.936 176.870 -0.204 0.000 1.074 314 L CA 1.993 56.647 54.840 -0.311 0.000 0.760 314 L CB -1.139 40.496 42.059 -0.707 0.000 0.889 314 L HN 0.554 nan 8.230 nan 0.000 0.433 315 D N -2.448 117.911 120.400 -0.068 0.000 2.738 315 D HA 0.098 4.787 4.640 0.082 0.000 0.237 315 D C 0.822 177.222 176.300 0.166 0.000 1.123 315 D CA 0.527 54.588 54.000 0.101 0.000 0.856 315 D CB 2.005 42.955 40.800 0.250 0.000 1.552 315 D HN 0.068 nan 8.370 nan 0.000 0.480 316 S N 2.422 118.230 115.700 0.180 0.000 2.447 316 S HA -0.105 4.414 4.470 0.082 0.000 0.233 316 S C 1.060 175.775 174.600 0.191 0.000 1.006 316 S CA 0.938 59.235 58.200 0.162 0.000 0.957 316 S CB 0.029 63.312 63.200 0.138 0.000 0.773 316 S HN 0.606 nan 8.310 nan 0.000 0.507 317 E N -0.422 119.947 120.200 0.281 0.000 2.399 317 E HA 0.206 4.605 4.350 0.082 0.000 0.205 317 E C 0.482 177.257 176.600 0.291 0.000 0.906 317 E CA -0.246 56.309 56.400 0.259 0.000 0.998 317 E CB 0.503 30.348 29.700 0.241 0.000 1.002 317 E HN 0.492 nan 8.360 nan 0.000 0.501 318 C N 3.305 122.839 119.300 0.389 0.000 2.465 318 C HA -0.091 4.418 4.460 0.082 0.000 0.402 318 C C 1.634 176.810 174.990 0.311 0.000 1.448 318 C CA 0.373 59.608 59.018 0.362 0.000 1.589 318 C CB -0.669 27.356 27.740 0.475 0.000 2.535 318 C HN 0.551 nan 8.230 nan 0.000 0.600 319 H N 3.731 122.936 119.070 0.225 0.000 2.529 319 H HA 0.223 4.830 4.556 0.085 0.000 0.277 319 H C 0.982 176.404 175.328 0.157 0.000 1.004 319 H CA -0.093 56.050 56.048 0.160 0.000 1.167 319 H CB -0.641 29.194 29.762 0.121 0.000 1.445 319 H HN 0.833 nan 8.280 nan 0.000 0.554 320 C N 0.344 119.947 119.300 0.505 0.000 2.700 320 C HA 0.584 5.093 4.460 0.082 0.000 0.397 320 C C 2.253 177.399 174.990 0.259 0.000 1.301 320 C CA 0.079 59.317 59.018 0.367 0.000 2.219 320 C CB 0.594 28.558 27.740 0.373 0.000 2.699 320 C HN 0.585 nan 8.230 nan 0.000 0.669 321 A N 2.301 125.250 122.820 0.216 0.000 1.978 321 A HA -0.040 4.329 4.320 0.082 0.000 0.220 321 A C 2.081 179.827 177.584 0.270 0.000 1.170 321 A CA 2.232 54.384 52.037 0.192 0.000 0.636 321 A CB -0.891 18.229 19.000 0.201 0.000 0.810 321 A HN 1.060 nan 8.150 nan 0.000 0.448 322 V N -1.119 119.026 119.914 0.384 0.000 2.307 322 V HA -0.296 3.873 4.120 0.082 0.000 0.245 322 V C 2.476 178.791 176.094 0.368 0.000 1.045 322 V CA 2.028 64.644 62.300 0.525 0.000 1.024 322 V CB -1.042 31.025 31.823 0.406 0.000 0.651 322 V HN 0.690 nan 8.190 nan 0.000 0.449 323 C N -0.396 119.063 119.300 0.265 0.000 2.472 323 C HA -0.035 4.474 4.460 0.082 0.000 0.278 323 C C 2.651 177.709 174.990 0.114 0.000 1.447 323 C CA 0.205 59.330 59.018 0.179 0.000 1.773 323 C CB -1.005 26.858 27.740 0.204 0.000 1.793 323 C HN 0.559 nan 8.230 nan 0.000 0.544 324 Q N 0.684 120.534 119.800 0.084 0.000 2.302 324 Q HA 0.019 4.408 4.340 0.082 0.000 0.202 324 Q C 1.792 177.713 176.000 -0.132 0.000 0.936 324 Q CA 1.027 56.829 55.803 -0.002 0.000 0.886 324 Q CB 0.043 28.781 28.738 -0.000 0.000 0.986 324 Q HN 0.695 nan 8.270 nan 0.000 0.487 325 K N -1.712 118.531 120.400 -0.263 0.000 2.399 325 K HA 0.107 4.476 4.320 0.082 0.000 0.196 325 K C 0.377 176.529 176.600 -0.747 0.000 1.117 325 K CA 0.115 55.992 56.287 -0.684 0.000 0.965 325 K CB 1.022 32.701 32.500 -1.367 0.000 0.983 325 K HN -0.007 nan 8.250 nan 0.000 0.531 326 W N 1.929 123.271 121.300 0.070 0.000 2.781 326 W HA 0.325 5.007 4.660 0.037 0.000 0.345 326 W C 0.242 176.817 176.519 0.093 0.000 1.085 326 W CA -1.025 56.379 57.345 0.098 0.000 1.198 326 W CB 1.468 31.059 29.460 0.218 0.000 1.423 326 W HN -0.122 nan 8.180 nan 0.000 0.532 327 S N 0.776 116.678 115.700 0.337 0.000 2.672 327 S HA 0.402 4.921 4.470 0.082 0.000 0.276 327 S C 0.979 175.702 174.600 0.205 0.000 1.207 327 S CA -0.546 57.782 58.200 0.213 0.000 1.002 327 S CB 2.047 65.349 63.200 0.171 0.000 0.998 327 S HN 0.489 nan 8.310 nan 0.000 0.542 328 R N 0.776 121.339 120.500 0.105 0.000 2.091 328 R HA -0.096 4.293 4.340 0.082 0.000 0.238 328 R C 2.580 178.957 176.300 0.128 0.000 1.136 328 R CA 1.466 57.585 56.100 0.032 0.000 0.959 328 R CB -1.065 29.213 30.300 -0.037 0.000 0.856 328 R HN 0.835 nan 8.270 nan 0.000 0.437 329 A N 0.575 123.494 122.820 0.166 0.000 1.892 329 A HA -0.255 4.114 4.320 0.082 0.000 0.218 329 A C 2.006 179.771 177.584 0.301 0.000 1.188 329 A CA 1.508 53.662 52.037 0.194 0.000 0.631 329 A CB -0.791 18.300 19.000 0.152 0.000 0.822 329 A HN 0.452 nan 8.150 nan 0.000 0.447 330 Y N 0.477 120.880 120.300 0.172 0.000 2.163 330 Y HA -0.135 4.459 4.550 0.073 0.000 0.288 330 Y C 2.027 178.023 175.900 0.161 0.000 1.136 330 Y CA 1.496 59.711 58.100 0.191 0.000 1.147 330 Y CB -0.340 38.247 38.460 0.212 0.000 0.987 330 Y HN 0.276 nan 8.280 nan 0.000 0.509 331 I N -0.561 120.023 120.570 0.023 0.000 2.394 331 I HA -0.312 3.907 4.170 0.082 0.000 0.251 331 I C 2.391 178.452 176.117 -0.093 0.000 1.136 331 I CA 1.722 62.935 61.300 -0.146 0.000 1.425 331 I CB -0.607 37.349 38.000 -0.074 0.000 1.079 331 I HN 0.305 nan 8.210 nan 0.000 0.425 332 H N 0.577 119.613 119.070 -0.055 0.000 2.319 332 H HA -0.301 4.304 4.556 0.081 0.000 0.299 332 H C 2.401 177.717 175.328 -0.021 0.000 1.092 332 H CA 2.493 58.534 56.048 -0.011 0.000 1.302 332 H CB -0.232 29.583 29.762 0.089 0.000 1.373 332 H HN 0.399 nan 8.280 nan 0.000 0.497 333 H N -0.412 118.644 119.070 -0.022 0.000 2.319 333 H HA -0.115 4.489 4.556 0.080 0.000 0.299 333 H C 2.048 177.251 175.328 -0.208 0.000 1.092 333 H CA 1.913 57.901 56.048 -0.101 0.000 1.302 333 H CB -0.550 29.218 29.762 0.010 0.000 1.373 333 H HN 0.352 nan 8.280 nan 0.000 0.497 334 L N 0.266 121.148 121.223 -0.567 0.000 2.012 334 L HA -0.181 4.208 4.340 0.082 0.000 0.210 334 L C 2.413 179.027 176.870 -0.426 0.000 1.073 334 L CA 1.344 55.820 54.840 -0.607 0.000 0.748 334 L CB -0.867 40.850 42.059 -0.570 0.000 0.891 334 L HN 0.443 nan 8.230 nan 0.000 0.431 335 I N -0.789 119.583 120.570 -0.329 0.000 2.252 335 I HA -0.240 3.979 4.170 0.082 0.000 0.245 335 I C 2.540 178.507 176.117 -0.250 0.000 1.102 335 I CA 1.199 62.349 61.300 -0.249 0.000 1.385 335 I CB -0.996 36.886 38.000 -0.197 0.000 1.064 335 I HN 0.319 nan 8.210 nan 0.000 0.414 336 R N 0.613 120.929 120.500 -0.307 0.000 2.189 336 R HA -0.020 4.369 4.340 0.082 0.000 0.223 336 R C 1.950 178.119 176.300 -0.219 0.000 1.092 336 R CA 1.134 57.078 56.100 -0.260 0.000 0.989 336 R CB -0.175 29.931 30.300 -0.323 0.000 0.876 336 R HN 0.314 nan 8.270 nan 0.000 0.457 337 A N -0.034 122.607 122.820 -0.298 0.000 2.275 337 A HA 0.252 4.621 4.320 0.082 0.000 0.212 337 A C 1.356 178.824 177.584 -0.193 0.000 1.201 337 A CA 0.556 52.441 52.037 -0.253 0.000 0.843 337 A CB 0.091 18.849 19.000 -0.404 0.000 0.873 337 A HN 0.376 nan 8.150 nan 0.000 0.492 338 G N -0.226 108.460 108.800 -0.191 0.000 2.160 338 G HA2 -0.220 3.789 3.960 0.082 0.000 0.251 338 G HA3 -0.220 3.789 3.960 0.082 0.000 0.251 338 G C -0.181 174.633 174.900 -0.143 0.000 1.008 338 G CA 0.310 45.324 45.100 -0.143 0.000 0.724 338 G HN 0.479 nan 8.290 nan 0.000 0.514 339 E N -0.518 119.567 120.200 -0.191 0.000 2.338 339 E HA 0.327 4.726 4.350 0.082 0.000 0.272 339 E C 1.834 178.343 176.600 -0.151 0.000 1.029 339 E CA -0.531 55.767 56.400 -0.170 0.000 0.872 339 E CB 0.685 30.252 29.700 -0.220 0.000 1.015 339 E HN 0.306 nan 8.360 nan 0.000 0.417 340 I N 2.209 122.711 120.570 -0.112 0.000 2.264 340 I HA -0.305 3.914 4.170 0.082 0.000 0.248 340 I C 2.201 178.247 176.117 -0.119 0.000 1.111 340 I CA 0.710 61.951 61.300 -0.098 0.000 1.382 340 I CB -0.182 37.776 38.000 -0.070 0.000 1.060 340 I HN 0.406 nan 8.210 nan 0.000 0.418 341 L N 1.177 122.316 121.223 -0.141 0.000 2.187 341 L HA -0.100 4.289 4.340 0.082 0.000 0.213 341 L C 2.271 179.002 176.870 -0.232 0.000 1.100 341 L CA 1.969 56.701 54.840 -0.180 0.000 0.765 341 L CB -1.126 40.819 42.059 -0.190 0.000 0.904 341 L HN 0.188 nan 8.230 nan 0.000 0.437 342 G N -1.066 107.588 108.800 -0.243 0.000 2.421 342 G HA2 -0.266 3.743 3.960 0.082 0.000 0.216 342 G HA3 -0.266 3.743 3.960 0.082 0.000 0.216 342 G C 1.607 176.406 174.900 -0.168 0.000 1.171 342 G CA 0.794 45.746 45.100 -0.247 0.000 0.775 342 G HN 0.604 nan 8.290 nan 0.000 0.543 343 A N 0.559 123.299 122.820 -0.133 0.000 1.902 343 A HA 0.036 4.405 4.320 0.082 0.000 0.217 343 A C 2.484 180.025 177.584 -0.072 0.000 1.181 343 A CA 1.867 53.850 52.037 -0.090 0.000 0.623 343 A CB -0.373 18.582 19.000 -0.077 0.000 0.818 343 A HN 0.385 nan 8.150 nan 0.000 0.443 344 M N -0.542 119.007 119.600 -0.085 0.000 2.080 344 M HA -0.132 4.397 4.480 0.082 0.000 0.260 344 M C 2.094 178.363 176.300 -0.051 0.000 1.068 344 M CA 1.508 56.770 55.300 -0.064 0.000 1.109 344 M CB -0.512 32.040 32.600 -0.080 0.000 1.342 344 M HN 0.362 nan 8.290 nan 0.000 0.405 345 L N -0.859 120.302 121.223 -0.104 0.000 2.072 345 L HA -0.169 4.220 4.340 0.082 0.000 0.205 345 L C 2.701 179.587 176.870 0.027 0.000 1.079 345 L CA 0.748 55.547 54.840 -0.068 0.000 0.752 345 L CB -0.585 41.362 42.059 -0.187 0.000 0.906 345 L HN 0.375 nan 8.230 nan 0.000 0.436 346 M N -0.498 119.096 119.600 -0.010 0.000 2.086 346 M HA -0.161 4.368 4.480 0.082 0.000 0.261 346 M C 2.363 178.717 176.300 0.091 0.000 1.067 346 M CA 1.907 57.228 55.300 0.035 0.000 1.116 346 M CB -1.316 31.266 32.600 -0.029 0.000 1.348 346 M HN 0.248 nan 8.290 nan 0.000 0.407 347 T N -0.109 114.473 114.554 0.048 0.000 2.746 347 T HA -0.177 4.222 4.350 0.082 0.000 0.267 347 T C 1.757 176.506 174.700 0.082 0.000 1.039 347 T CA 1.614 63.746 62.100 0.053 0.000 1.142 347 T CB -0.227 68.653 68.868 0.019 0.000 0.866 347 T HN 0.470 nan 8.240 nan 0.000 0.444 348 E N 0.169 120.426 120.200 0.095 0.000 2.058 348 E HA -0.266 4.133 4.350 0.082 0.000 0.194 348 E C 2.113 178.812 176.600 0.166 0.000 0.997 348 E CA 1.441 57.916 56.400 0.126 0.000 0.801 348 E CB -0.131 29.653 29.700 0.140 0.000 0.746 348 E HN 0.665 nan 8.360 nan 0.000 0.450 349 H N 0.594 119.744 119.070 0.133 0.000 2.321 349 H HA -0.082 4.520 4.556 0.077 0.000 0.300 349 H C 1.872 177.326 175.328 0.209 0.000 1.087 349 H CA 2.323 58.471 56.048 0.167 0.000 1.319 349 H CB -0.146 29.692 29.762 0.125 0.000 1.379 349 H HN 0.136 nan 8.280 nan 0.000 0.501 350 N N 0.318 119.020 118.700 0.003 0.000 2.120 350 N HA -0.124 4.665 4.740 0.082 0.000 0.188 350 N C 2.141 177.708 175.510 0.095 0.000 1.024 350 N CA 1.525 54.625 53.050 0.083 0.000 0.852 350 N CB -0.223 38.411 38.487 0.245 0.000 1.003 350 N HN 0.468 nan 8.380 nan 0.000 0.424 351 I N 0.787 121.391 120.570 0.058 0.000 2.315 351 I HA -0.191 4.028 4.170 0.082 0.000 0.248 351 I C 2.209 178.392 176.117 0.109 0.000 1.117 351 I CA 0.741 62.081 61.300 0.067 0.000 1.404 351 I CB -0.249 37.801 38.000 0.083 0.000 1.071 351 I HN 0.059 nan 8.210 nan 0.000 0.419 352 A N 0.760 123.639 122.820 0.099 0.000 1.902 352 A HA -0.263 4.106 4.320 0.082 0.000 0.217 352 A C 2.223 179.842 177.584 0.059 0.000 1.181 352 A CA 1.392 53.504 52.037 0.125 0.000 0.623 352 A CB -0.959 18.148 19.000 0.178 0.000 0.818 352 A HN 0.438 nan 8.150 nan 0.000 0.443 353 F N -0.749 119.096 119.950 -0.176 0.000 2.095 353 F HA -0.211 4.363 4.527 0.077 0.000 0.298 353 F C 2.124 177.783 175.800 -0.235 0.000 1.104 353 F CA 1.873 59.715 58.000 -0.263 0.000 1.232 353 F CB -0.447 38.307 39.000 -0.411 0.000 0.987 353 F HN 0.298 nan 8.300 nan 0.000 0.475 354 Y N 0.699 120.818 120.300 -0.302 0.000 2.165 354 Y HA -0.257 4.342 4.550 0.081 0.000 0.286 354 Y C 2.624 178.313 175.900 -0.353 0.000 1.155 354 Y CA 1.807 59.599 58.100 -0.512 0.000 1.164 354 Y CB -0.834 37.154 38.460 -0.787 0.000 0.978 354 Y HN 0.124 nan 8.280 nan 0.000 0.513 355 Q N 0.008 119.808 119.800 0.000 0.000 2.170 355 Q HA -0.208 4.181 4.340 0.082 0.000 0.203 355 Q C 2.121 178.101 176.000 -0.034 0.000 0.976 355 Q CA 1.405 57.237 55.803 0.048 0.000 0.858 355 Q CB -0.428 28.387 28.738 0.129 0.000 0.907 355 Q HN 0.625 nan 8.270 nan 0.000 0.433 356 Q N -0.068 119.665 119.800 -0.112 0.000 2.167 356 Q HA -0.105 4.284 4.340 0.082 0.000 0.202 356 Q C 2.051 177.981 176.000 -0.117 0.000 0.970 356 Q CA 0.652 56.382 55.803 -0.121 0.000 0.855 356 Q CB -0.058 28.587 28.738 -0.155 0.000 0.911 356 Q HN 0.197 nan 8.270 nan 0.000 0.438 357 L N 0.053 121.117 121.223 -0.264 0.000 2.017 357 L HA -0.180 4.209 4.340 0.082 0.000 0.208 357 L C 1.942 178.693 176.870 -0.198 0.000 1.073 357 L CA 1.709 56.422 54.840 -0.212 0.000 0.745 357 L CB -0.323 41.385 42.059 -0.584 0.000 0.894 357 L HN 0.208 nan 8.230 nan 0.000 0.432 358 M N -0.930 118.563 119.600 -0.179 0.000 2.159 358 M HA -0.176 4.353 4.480 0.082 0.000 0.263 358 M C 2.337 178.566 176.300 -0.117 0.000 1.063 358 M CA 1.583 56.819 55.300 -0.107 0.000 1.110 358 M CB -1.502 31.103 32.600 0.009 0.000 1.374 358 M HN 0.402 nan 8.290 nan 0.000 0.411 359 Q N 1.020 120.758 119.800 -0.103 0.000 2.084 359 Q HA -0.105 4.284 4.340 0.082 0.000 0.202 359 Q C 1.852 177.731 176.000 -0.203 0.000 0.978 359 Q CA 1.785 57.524 55.803 -0.106 0.000 0.844 359 Q CB -0.113 28.592 28.738 -0.054 0.000 0.898 359 Q HN 0.476 nan 8.270 nan 0.000 0.426 360 K N -0.408 119.817 120.400 -0.292 0.000 2.148 360 K HA -0.052 4.317 4.320 0.082 0.000 0.204 360 K C 2.034 178.187 176.600 -0.745 0.000 1.050 360 K CA 1.229 57.194 56.287 -0.537 0.000 0.942 360 K CB -0.082 32.026 32.500 -0.653 0.000 0.724 360 K HN 0.280 nan 8.250 nan 0.000 0.446 361 I N 0.736 120.981 120.570 -0.542 0.000 2.233 361 I HA -0.249 3.970 4.170 0.082 0.000 0.243 361 I C 2.387 178.293 176.117 -0.352 0.000 1.093 361 I CA 1.149 62.204 61.300 -0.409 0.000 1.380 361 I CB -0.164 37.700 38.000 -0.226 0.000 1.067 361 I HN 0.120 nan 8.210 nan 0.000 0.413 362 R N 0.629 120.977 120.500 -0.253 0.000 2.081 362 R HA -0.175 4.214 4.340 0.082 0.000 0.235 362 R C 1.910 178.107 176.300 -0.171 0.000 1.131 362 R CA 1.632 57.620 56.100 -0.186 0.000 0.960 362 R CB -0.416 29.816 30.300 -0.113 0.000 0.856 362 R HN 0.389 nan 8.270 nan 0.000 0.436 363 D N 0.214 120.505 120.400 -0.182 0.000 2.097 363 D HA -0.120 4.569 4.640 0.082 0.000 0.197 363 D C 2.092 178.314 176.300 -0.129 0.000 0.984 363 D CA 1.863 55.776 54.000 -0.144 0.000 0.826 363 D CB -0.223 40.487 40.800 -0.150 0.000 0.973 363 D HN 0.216 nan 8.370 nan 0.000 0.460 364 S N 0.515 116.112 115.700 -0.172 0.000 2.382 364 S HA -0.114 4.405 4.470 0.082 0.000 0.228 364 S C 2.300 176.912 174.600 0.020 0.000 1.027 364 S CA 0.580 58.750 58.200 -0.051 0.000 0.991 364 S CB -0.641 62.559 63.200 -0.000 0.000 0.823 364 S HN 0.241 nan 8.310 nan 0.000 0.469 365 I N 1.718 122.244 120.570 -0.073 0.000 2.202 365 I HA -0.129 4.090 4.170 0.082 0.000 0.242 365 I C 2.986 179.073 176.117 -0.049 0.000 1.091 365 I CA 1.392 62.644 61.300 -0.081 0.000 1.368 365 I CB -0.549 37.303 38.000 -0.248 0.000 1.058 365 I HN 0.408 nan 8.210 nan 0.000 0.410 366 S N 0.287 115.944 115.700 -0.071 0.000 2.442 366 S HA -0.167 4.352 4.470 0.082 0.000 0.236 366 S C 1.571 176.153 174.600 -0.031 0.000 1.007 366 S CA 1.363 59.531 58.200 -0.054 0.000 0.965 366 S CB -0.247 62.916 63.200 -0.063 0.000 0.773 366 S HN 0.450 nan 8.310 nan 0.000 0.504 367 E N -0.368 119.819 120.200 -0.021 0.000 2.476 367 E HA 0.263 4.662 4.350 0.082 0.000 0.196 367 E C 0.884 177.494 176.600 0.017 0.000 1.029 367 E CA 0.184 56.581 56.400 -0.006 0.000 0.896 367 E CB 0.238 29.931 29.700 -0.011 0.000 1.012 367 E HN 0.530 nan 8.360 nan 0.000 0.475 368 G N 3.112 111.931 108.800 0.031 0.000 2.249 368 G HA2 -0.346 3.663 3.960 0.082 0.000 0.273 368 G HA3 -0.346 3.663 3.960 0.082 0.000 0.273 368 G C 0.548 175.494 174.900 0.075 0.000 1.036 368 G CA 0.861 45.993 45.100 0.053 0.000 0.824 368 G HN 0.437 nan 8.290 nan 0.000 0.504 369 R N -1.656 118.906 120.500 0.104 0.000 2.615 369 R HA 0.416 4.805 4.340 0.082 0.000 0.448 369 R C 1.278 177.696 176.300 0.197 0.000 1.009 369 R CA -0.164 56.005 56.100 0.115 0.000 1.111 369 R CB -0.210 30.139 30.300 0.081 0.000 1.461 369 R HN 0.228 nan 8.270 nan 0.000 0.587 370 F N 1.987 121.974 119.950 0.061 0.000 2.134 370 F HA -0.100 4.475 4.527 0.081 0.000 0.299 370 F C 2.299 178.189 175.800 0.150 0.000 1.097 370 F CA 1.702 59.769 58.000 0.112 0.000 1.264 370 F CB -0.203 38.835 39.000 0.064 0.000 1.001 370 F HN 0.181 nan 8.300 nan 0.000 0.479 371 S N -0.261 115.402 115.700 -0.062 0.000 2.365 371 S HA -0.326 4.193 4.470 0.082 0.000 0.225 371 S C 2.144 176.664 174.600 -0.132 0.000 1.039 371 S CA 1.799 59.890 58.200 -0.181 0.000 1.033 371 S CB -0.612 62.557 63.200 -0.052 0.000 0.887 371 S HN 0.584 nan 8.310 nan 0.000 0.447 372 Q N -0.038 119.749 119.800 -0.021 0.000 2.124 372 Q HA -0.045 4.344 4.340 0.082 0.000 0.202 372 Q C 1.752 177.758 176.000 0.010 0.000 0.977 372 Q CA 1.898 57.701 55.803 0.001 0.000 0.850 372 Q CB -0.766 27.996 28.738 0.039 0.000 0.901 372 Q HN 0.693 nan 8.270 nan 0.000 0.429 373 F N 0.160 120.070 119.950 -0.067 0.000 2.134 373 F HA -0.058 4.517 4.527 0.081 0.000 0.299 373 F C 1.865 177.641 175.800 -0.040 0.000 1.097 373 F CA 1.531 59.511 58.000 -0.034 0.000 1.264 373 F CB -0.729 38.287 39.000 0.027 0.000 1.001 373 F HN 0.119 nan 8.300 nan 0.000 0.479 374 A N 0.119 122.719 122.820 -0.366 0.000 1.902 374 A HA -0.271 4.098 4.320 0.082 0.000 0.217 374 A C 2.285 179.758 177.584 -0.185 0.000 1.181 374 A CA 1.853 53.659 52.037 -0.385 0.000 0.623 374 A CB -1.124 17.584 19.000 -0.487 0.000 0.818 374 A HN 0.637 nan 8.150 nan 0.000 0.443 375 Q N -0.472 119.236 119.800 -0.153 0.000 2.020 375 Q HA -0.230 4.159 4.340 0.082 0.000 0.202 375 Q C 1.331 177.287 176.000 -0.073 0.000 0.982 375 Q CA 1.887 57.645 55.803 -0.076 0.000 0.838 375 Q CB -0.195 28.507 28.738 -0.059 0.000 0.899 375 Q HN 0.598 nan 8.270 nan 0.000 0.423 376 D N -0.012 120.324 120.400 -0.106 0.000 2.144 376 D HA -0.156 4.533 4.640 0.082 0.000 0.199 376 D C 1.592 177.817 176.300 -0.126 0.000 0.984 376 D CA 0.885 54.828 54.000 -0.095 0.000 0.834 376 D CB -0.406 40.350 40.800 -0.074 0.000 0.955 376 D HN 0.298 nan 8.370 nan 0.000 0.465 377 F N 2.215 121.928 119.950 -0.395 0.000 2.075 377 F HA -0.148 4.428 4.527 0.081 0.000 0.297 377 F C 2.260 178.004 175.800 -0.094 0.000 1.113 377 F CA 1.501 59.291 58.000 -0.350 0.000 1.218 377 F CB -0.097 38.482 39.000 -0.701 0.000 0.984 377 F HN -0.219 nan 8.300 nan 0.000 0.472 378 R N 0.420 120.771 120.500 -0.249 0.000 2.096 378 R HA -0.105 4.284 4.340 0.082 0.000 0.235 378 R C 2.479 178.792 176.300 0.023 0.000 1.127 378 R CA 1.174 57.225 56.100 -0.081 0.000 0.968 378 R CB -1.007 29.425 30.300 0.220 0.000 0.861 378 R HN 0.439 nan 8.270 nan 0.000 0.440 379 A N 1.193 124.005 122.820 -0.014 0.000 1.908 379 A HA -0.178 4.191 4.320 0.082 0.000 0.218 379 A C 2.169 179.745 177.584 -0.013 0.000 1.181 379 A CA 1.234 53.278 52.037 0.012 0.000 0.627 379 A CB -0.374 18.622 19.000 -0.006 0.000 0.818 379 A HN 0.147 nan 8.150 nan 0.000 0.445 380 R N -2.604 117.854 120.500 -0.070 0.000 2.100 380 R HA -0.025 4.364 4.340 0.082 0.000 0.220 380 R C 1.994 178.227 176.300 -0.113 0.000 1.091 380 R CA 1.102 57.170 56.100 -0.052 0.000 0.986 380 R CB -0.353 29.947 30.300 -0.000 0.000 0.888 380 R HN 0.629 nan 8.270 nan 0.000 0.444 381 Y N -0.010 120.010 120.300 -0.468 0.000 2.274 381 Y HA -0.108 4.490 4.550 0.080 0.000 0.290 381 Y C 0.074 175.555 175.900 -0.699 0.000 1.145 381 Y CA 1.173 58.849 58.100 -0.707 0.000 1.203 381 Y CB 0.124 37.755 38.460 -1.382 0.000 0.984 381 Y HN -0.147 nan 8.280 nan 0.000 0.533 382 F N 0.000 119.903 119.950 -0.078 0.000 2.286 382 F HA 0.000 4.577 4.527 0.083 0.000 0.279 382 F CA 0.000 57.956 58.000 -0.074 0.000 1.383 382 F CB 0.000 38.990 39.000 -0.016 0.000 1.145 382 F HN 0.000 nan 8.300 nan 0.000 0.574