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 2oko_1_A DATA FIRST_RESID 11 DATA SEQUENCE RPRFSFSIAA REGKARTGTI EMKRGVIRTP AFMPVGTAAT VKALKPETVR DATA SEQUENCE ATGADIILGN TYHLMLRPGA ERIAKLGGLH SFMGWDRPIL TDSGGYQVMS DATA SEQUENCE LSSLTKQSEE GVTFKXXXXX XXXMLSPERS IEIQHLLGSD IVMAFDECTP DATA SEQUENCE YPATPSRAAS SMERSMRWAK RSRDAFDSRK EQAENAALFG IQQGSVFENL DATA SEQUENCE RQQSADALAE IGFDGYAVGG LAVGQGQDEM FRVLDFSVPM LPDDKPHYLM DATA SEQUENCE GVGKPDDIVG AVERGIDMFD CVLPTRSGRN GQAFTWDGPI NIRNARFSED DATA SEQUENCE LKPLDSECHC AVCQKWSRAY IHHLIRAGEI LGAMLMTEHN IAFYQQLMQK DATA SEQUENCE IRDSISEGRF SQFAQDFRAR YFA 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 0.000 176.310 176.300 0.017 0.000 0.893 11 R CA 0.000 56.101 56.100 0.002 0.000 0.921 11 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 12 P HA 0.103 nan 4.420 nan 0.000 0.274 12 P C -0.152 177.197 177.300 0.081 0.000 1.246 12 P CA -0.384 62.746 63.100 0.051 0.000 0.795 12 P CB 0.904 32.634 31.700 0.050 0.000 1.006 13 R N 0.390 120.961 120.500 0.119 0.000 2.091 13 R HA -0.084 4.308 4.340 0.087 0.000 0.238 13 R C -0.260 176.214 176.300 0.290 0.000 1.136 13 R CA 1.265 57.470 56.100 0.175 0.000 0.959 13 R CB -0.124 30.283 30.300 0.179 0.000 0.856 13 R HN 0.529 nan 8.270 nan 0.000 0.437 14 F N 0.089 120.094 119.950 0.091 0.000 2.670 14 F HA 0.253 4.832 4.527 0.086 0.000 0.332 14 F C -1.684 174.183 175.800 0.112 0.000 1.179 14 F CA -0.556 57.511 58.000 0.112 0.000 1.076 14 F CB 1.880 40.962 39.000 0.137 0.000 1.322 14 F HN 0.038 nan 8.300 nan 0.000 0.515 15 S N 5.128 120.615 115.700 -0.355 0.000 2.649 15 S HA 0.574 5.096 4.470 0.087 0.000 0.274 15 S C -1.556 172.890 174.600 -0.257 0.000 1.176 15 S CA -0.615 57.475 58.200 -0.184 0.000 0.988 15 S CB 1.414 64.588 63.200 -0.042 0.000 1.071 15 S HN 0.606 nan 8.310 nan 0.000 0.478 16 F N 2.841 122.601 119.950 -0.316 0.000 2.415 16 F HA 0.742 5.321 4.527 0.086 0.000 0.348 16 F C -0.473 175.265 175.800 -0.104 0.000 1.119 16 F CA -0.620 57.246 58.000 -0.224 0.000 1.069 16 F CB 1.360 40.300 39.000 -0.101 0.000 1.124 16 F HN 0.637 nan 8.300 nan 0.000 0.472 17 S N 7.061 122.461 115.700 -0.500 0.000 2.532 17 S HA 0.604 5.126 4.470 0.087 0.000 0.299 17 S C -0.544 173.658 174.600 -0.663 0.000 1.105 17 S CA -0.604 57.305 58.200 -0.486 0.000 1.018 17 S CB 1.332 64.389 63.200 -0.238 0.000 1.021 17 S HN 0.525 nan 8.310 nan 0.000 0.483 18 I N 2.629 122.851 120.570 -0.580 0.000 2.304 18 I HA 0.350 4.572 4.170 0.087 0.000 0.291 18 I C 1.026 177.001 176.117 -0.237 0.000 1.018 18 I CA -0.399 60.637 61.300 -0.439 0.000 1.260 18 I CB 1.447 39.222 38.000 -0.375 0.000 1.390 18 I HN 0.851 nan 8.210 nan 0.000 0.475 19 A N 5.303 128.017 122.820 -0.177 0.000 2.044 19 A HA 0.683 5.055 4.320 0.087 0.000 0.213 19 A C 0.895 178.426 177.584 -0.088 0.000 1.169 19 A CA 0.717 52.684 52.037 -0.117 0.000 0.724 19 A CB 0.223 19.164 19.000 -0.098 0.000 0.840 19 A HN 0.737 nan 8.150 nan 0.000 0.463 20 A N -0.886 121.882 122.820 -0.087 0.000 2.604 20 A HA 0.738 5.110 4.320 0.087 0.000 0.295 20 A C -0.805 176.745 177.584 -0.056 0.000 1.067 20 A CA -0.762 51.238 52.037 -0.062 0.000 0.683 20 A CB 1.047 20.016 19.000 -0.053 0.000 1.281 20 A HN 0.278 nan 8.150 nan 0.000 0.407 21 R N 0.110 120.591 120.500 -0.031 0.000 2.808 21 R HA 0.751 5.143 4.340 0.087 0.000 0.272 21 R C -1.314 174.996 176.300 0.017 0.000 0.995 21 R CA -0.716 55.377 56.100 -0.012 0.000 0.917 21 R CB 2.553 32.850 30.300 -0.005 0.000 1.217 21 R HN 0.786 nan 8.270 nan 0.000 0.471 22 E N 0.832 121.059 120.200 0.046 0.000 2.404 22 E HA 0.295 4.697 4.350 0.087 0.000 0.298 22 E C -0.067 176.600 176.600 0.112 0.000 0.908 22 E CA 0.203 56.657 56.400 0.089 0.000 0.808 22 E CB 1.037 30.824 29.700 0.144 0.000 1.380 22 E HN 0.802 nan 8.360 nan 0.000 0.392 23 G N 4.522 113.371 108.800 0.081 0.000 2.583 23 G HA2 -0.402 3.610 3.960 0.087 0.000 0.292 23 G HA3 -0.402 3.610 3.960 0.087 0.000 0.292 23 G C 0.613 175.557 174.900 0.073 0.000 1.203 23 G CA 0.495 45.641 45.100 0.077 0.000 0.987 23 G HN 0.569 nan 8.290 nan 0.000 0.554 24 K N 1.418 121.867 120.400 0.082 0.000 2.459 24 K HA 0.470 4.841 4.320 0.087 0.000 0.193 24 K C 1.389 178.041 176.600 0.086 0.000 1.030 24 K CA 0.551 56.886 56.287 0.080 0.000 1.026 24 K CB 0.117 32.659 32.500 0.071 0.000 0.809 24 K HN 0.774 nan 8.250 nan 0.000 0.504 25 A N 1.850 124.726 122.820 0.093 0.000 2.371 25 A HA 0.391 4.763 4.320 0.087 0.000 0.257 25 A C -0.320 177.255 177.584 -0.015 0.000 1.089 25 A CA -0.246 51.806 52.037 0.025 0.000 0.794 25 A CB 0.343 19.320 19.000 -0.038 0.000 1.029 25 A HN 0.153 nan 8.150 nan 0.000 0.488 26 R N -0.082 120.394 120.500 -0.041 0.000 2.795 26 R HA 0.774 5.166 4.340 0.087 0.000 0.275 26 R C -0.577 175.684 176.300 -0.065 0.000 0.981 26 R CA -0.448 55.629 56.100 -0.039 0.000 0.917 26 R CB 2.011 32.315 30.300 0.007 0.000 1.202 26 R HN 0.675 nan 8.270 nan 0.000 0.469 27 T N -0.388 114.122 114.554 -0.073 0.000 2.912 27 T HA 0.828 5.230 4.350 0.087 0.000 0.299 27 T C -0.606 174.050 174.700 -0.073 0.000 1.052 27 T CA 0.022 62.083 62.100 -0.065 0.000 0.996 27 T CB 1.480 70.290 68.868 -0.097 0.000 1.070 27 T HN 0.763 nan 8.240 nan 0.000 0.465 28 G N 1.707 110.485 108.800 -0.037 0.000 2.450 28 G HA2 0.606 4.618 3.960 0.087 0.000 0.273 28 G HA3 0.606 4.618 3.960 0.087 0.000 0.273 28 G C -0.925 173.973 174.900 -0.002 0.000 1.221 28 G CA 0.057 45.105 45.100 -0.086 0.000 0.900 28 G HN 1.196 nan 8.290 nan 0.000 0.483 29 T N -1.668 112.877 114.554 -0.015 0.000 2.916 29 T HA 0.703 5.105 4.350 0.087 0.000 0.305 29 T C -1.009 173.758 174.700 0.112 0.000 1.119 29 T CA -0.534 61.589 62.100 0.039 0.000 1.008 29 T CB 1.884 70.738 68.868 -0.022 0.000 1.129 29 T HN 0.624 nan 8.240 nan 0.000 0.480 30 I N 1.897 122.514 120.570 0.078 0.000 2.355 30 I HA 0.360 4.581 4.170 0.087 0.000 0.288 30 I C 0.062 176.116 176.117 -0.105 0.000 0.999 30 I CA -0.694 60.573 61.300 -0.055 0.000 1.163 30 I CB 1.488 39.424 38.000 -0.106 0.000 1.316 30 I HN 0.656 nan 8.210 nan 0.000 0.454 31 E N 7.416 127.524 120.200 -0.153 0.000 2.197 31 E HA 0.632 5.033 4.350 0.087 0.000 0.281 31 E C -0.754 175.792 176.600 -0.090 0.000 0.995 31 E CA -0.422 55.923 56.400 -0.091 0.000 0.808 31 E CB 1.779 31.440 29.700 -0.066 0.000 1.093 31 E HN 0.472 nan 8.360 nan 0.000 0.394 32 M N 1.485 121.075 119.600 -0.015 0.000 2.667 32 M HA 0.290 4.822 4.480 0.087 0.000 0.286 32 M C 0.603 176.923 176.300 0.035 0.000 1.270 32 M CA -0.829 54.501 55.300 0.049 0.000 0.826 32 M CB 1.839 34.499 32.600 0.100 0.000 1.743 32 M HN 0.260 nan 8.290 nan 0.000 0.460 33 K N 0.230 120.658 120.400 0.047 0.000 2.103 33 K HA -0.084 4.288 4.320 0.087 0.000 0.207 33 K C 1.397 177.988 176.600 -0.015 0.000 1.048 33 K CA 1.558 57.853 56.287 0.014 0.000 0.930 33 K CB 0.041 32.550 32.500 0.016 0.000 0.716 33 K HN 0.417 nan 8.250 nan 0.000 0.444 34 R N -0.262 120.228 120.500 -0.016 0.000 2.317 34 R HA 0.120 4.511 4.340 0.087 0.000 0.208 34 R C 0.293 176.568 176.300 -0.042 0.000 0.914 34 R CA 0.182 56.250 56.100 -0.053 0.000 1.060 34 R CB 0.948 31.201 30.300 -0.079 0.000 1.015 34 R HN 0.222 nan 8.270 nan 0.000 0.498 35 G N -0.587 108.203 108.800 -0.017 0.000 2.356 35 G HA2 0.056 4.067 3.960 0.087 0.000 0.300 35 G HA3 0.056 4.067 3.960 0.087 0.000 0.300 35 G C -1.611 173.287 174.900 -0.003 0.000 1.331 35 G CA -1.009 44.079 45.100 -0.021 0.000 0.905 35 G HN -0.095 nan 8.290 nan 0.000 0.587 36 V N 0.418 120.328 119.914 -0.006 0.000 2.472 36 V HA 0.642 4.814 4.120 0.087 0.000 0.290 36 V C 0.203 176.309 176.094 0.019 0.000 1.037 36 V CA -0.497 61.801 62.300 -0.003 0.000 0.908 36 V CB 1.402 33.217 31.823 -0.012 0.000 0.985 36 V HN 0.599 nan 8.190 nan 0.000 0.454 37 I N 4.780 125.364 120.570 0.024 0.000 2.389 37 I HA 0.474 4.696 4.170 0.087 0.000 0.288 37 I C 0.269 176.414 176.117 0.046 0.000 0.999 37 I CA -0.470 60.856 61.300 0.044 0.000 1.129 37 I CB 1.366 39.391 38.000 0.042 0.000 1.288 37 I HN 0.487 nan 8.210 nan 0.000 0.444 38 R N 3.838 124.367 120.500 0.048 0.000 2.340 38 R HA 0.420 4.812 4.340 0.087 0.000 0.300 38 R C -0.062 176.275 176.300 0.062 0.000 1.069 38 R CA -0.276 55.850 56.100 0.043 0.000 0.984 38 R CB 1.030 31.347 30.300 0.029 0.000 1.003 38 R HN 0.666 nan 8.270 nan 0.000 0.459 39 T N 0.572 115.170 114.554 0.072 0.000 2.885 39 T HA 0.469 4.871 4.350 0.087 0.000 0.285 39 T C -2.643 172.086 174.700 0.048 0.000 1.019 39 T CA -2.845 59.310 62.100 0.091 0.000 1.010 39 T CB 2.169 71.131 68.868 0.157 0.000 1.022 39 T HN 0.192 nan 8.240 nan 0.000 0.466 40 P HA 0.417 nan 4.420 nan 0.000 0.268 40 P C -0.996 176.399 177.300 0.158 0.000 1.204 40 P CA -0.188 62.986 63.100 0.123 0.000 0.768 40 P CB 0.387 32.183 31.700 0.160 0.000 0.842 41 A N 3.483 126.427 122.820 0.207 0.000 2.337 41 A HA 0.678 5.050 4.320 0.087 0.000 0.329 41 A C -1.365 176.421 177.584 0.336 0.000 1.146 41 A CA -0.509 51.646 52.037 0.197 0.000 0.800 41 A CB 0.484 19.537 19.000 0.089 0.000 1.220 41 A HN 0.480 nan 8.150 nan 0.000 0.472 42 F N 2.396 122.440 119.950 0.157 0.000 2.444 42 F HA 0.662 5.239 4.527 0.082 0.000 0.342 42 F C -0.251 175.601 175.800 0.086 0.000 1.121 42 F CA -0.839 57.264 58.000 0.173 0.000 0.997 42 F CB 1.539 40.639 39.000 0.166 0.000 1.130 42 F HN 0.486 nan 8.300 nan 0.000 0.454 43 M N 8.428 127.555 119.600 -0.787 0.000 2.061 43 M HA 0.339 4.871 4.480 0.087 0.000 0.346 43 M C -2.457 173.360 176.300 -0.806 0.000 1.112 43 M CA -1.845 53.092 55.300 -0.605 0.000 1.021 43 M CB 1.123 33.453 32.600 -0.450 0.000 1.530 43 M HN 0.316 nan 8.290 nan 0.000 0.437 44 P HA 0.070 nan 4.420 nan 0.000 0.269 44 P C -0.687 176.458 177.300 -0.258 0.000 1.209 44 P CA -0.256 62.724 63.100 -0.200 0.000 0.776 44 P CB 0.543 32.185 31.700 -0.096 0.000 0.876 45 V N 3.223 123.035 119.914 -0.171 0.000 2.407 45 V HA 0.490 4.662 4.120 0.087 0.000 0.278 45 V C 0.998 177.010 176.094 -0.137 0.000 1.037 45 V CA -0.102 62.108 62.300 -0.150 0.000 0.900 45 V CB 1.036 32.806 31.823 -0.089 0.000 0.983 45 V HN 0.714 nan 8.190 nan 0.000 0.459 46 G N 2.883 111.590 108.800 -0.156 0.000 2.377 46 G HA2 0.525 4.537 3.960 0.087 0.000 0.316 46 G HA3 0.525 4.537 3.960 0.087 0.000 0.316 46 G C -0.207 174.641 174.900 -0.087 0.000 1.115 46 G CA -0.239 44.778 45.100 -0.139 0.000 0.952 46 G HN 0.608 nan 8.290 nan 0.000 0.441 47 T N 1.337 115.845 114.554 -0.078 0.000 2.758 47 T HA 0.505 4.907 4.350 0.087 0.000 0.285 47 T C 0.756 175.376 174.700 -0.133 0.000 0.981 47 T CA 0.785 62.844 62.100 -0.069 0.000 0.965 47 T CB 1.450 70.283 68.868 -0.058 0.000 0.927 47 T HN 1.735 nan 8.240 nan 0.000 0.448 48 A N 2.912 125.645 122.820 -0.144 0.000 2.846 48 A HA 0.107 4.479 4.320 0.087 0.000 0.287 48 A C 1.280 178.843 177.584 -0.035 0.000 1.469 48 A CA 0.804 52.714 52.037 -0.212 0.000 0.757 48 A CB -2.320 16.283 19.000 -0.662 0.000 1.033 48 A HN 2.560 nan 8.150 nan 0.000 0.516 49 A N -2.756 120.074 122.820 0.016 0.000 2.832 49 A HA 0.207 4.579 4.320 0.087 0.000 0.280 49 A C 1.276 178.839 177.584 -0.035 0.000 1.464 49 A CA 2.435 54.496 52.037 0.040 0.000 0.804 49 A CB -2.263 16.859 19.000 0.203 0.000 1.020 49 A HN 3.111 nan 8.150 nan 0.000 0.563 50 T N -1.377 113.134 114.554 -0.072 0.000 3.097 50 T HA 0.489 4.891 4.350 0.087 0.000 0.332 50 T C -0.523 174.117 174.700 -0.101 0.000 1.269 50 T CA 0.256 62.305 62.100 -0.086 0.000 1.076 50 T CB 1.375 70.196 68.868 -0.079 0.000 1.209 50 T HN 1.151 nan 8.240 nan 0.000 0.474 51 V N 6.333 126.178 119.914 -0.114 0.000 2.397 51 V HA 0.248 4.420 4.120 0.087 0.000 0.262 51 V C 0.890 176.941 176.094 -0.071 0.000 1.047 51 V CA -0.292 61.943 62.300 -0.109 0.000 1.003 51 V CB -0.035 31.706 31.823 -0.137 0.000 1.037 51 V HN 0.784 nan 8.190 nan 0.000 0.480 52 K N 4.429 124.791 120.400 -0.063 0.000 2.491 52 K HA 0.256 4.628 4.320 0.087 0.000 0.279 52 K C 1.136 177.711 176.600 -0.041 0.000 1.026 52 K CA 0.789 57.045 56.287 -0.052 0.000 1.070 52 K CB 0.216 32.687 32.500 -0.048 0.000 0.887 52 K HN 1.047 nan 8.250 nan 0.000 0.481 53 A N 2.334 125.130 122.820 -0.039 0.000 3.201 53 A HA -0.186 4.186 4.320 0.087 0.000 0.260 53 A C -0.170 177.403 177.584 -0.020 0.000 1.222 53 A CA 0.728 52.745 52.037 -0.033 0.000 1.124 53 A CB -2.025 16.953 19.000 -0.037 0.000 1.155 53 A HN 0.560 nan 8.150 nan 0.000 0.924 54 L N -0.456 120.758 121.223 -0.016 0.000 2.386 54 L HA 0.459 4.851 4.340 0.087 0.000 0.271 54 L C 0.405 177.283 176.870 0.012 0.000 0.993 54 L CA -0.907 53.936 54.840 0.005 0.000 0.819 54 L CB 1.845 43.911 42.059 0.012 0.000 1.294 54 L HN 0.241 nan 8.230 nan 0.000 0.414 55 K N 2.784 123.204 120.400 0.033 0.000 2.355 55 K HA 0.114 4.486 4.320 0.087 0.000 0.270 55 K C -1.567 175.088 176.600 0.092 0.000 1.003 55 K CA -1.369 54.948 56.287 0.049 0.000 0.957 55 K CB 0.784 33.316 32.500 0.054 0.000 0.939 55 K HN 0.265 nan 8.250 nan 0.000 0.482 56 P HA -0.253 nan 4.420 nan 0.000 0.218 56 P C 0.817 178.289 177.300 0.288 0.000 1.148 56 P CA 1.370 64.634 63.100 0.273 0.000 0.822 56 P CB 0.054 31.967 31.700 0.354 0.000 0.784 57 E N -0.908 119.393 120.200 0.169 0.000 2.204 57 E HA -0.129 4.273 4.350 0.087 0.000 0.195 57 E C 1.211 177.894 176.600 0.139 0.000 0.990 57 E CA 1.417 57.894 56.400 0.129 0.000 0.821 57 E CB -1.349 28.398 29.700 0.079 0.000 0.750 57 E HN 0.149 nan 8.360 nan 0.000 0.477 58 T N 1.175 115.809 114.554 0.133 0.000 2.812 58 T HA -0.051 4.351 4.350 0.087 0.000 0.264 58 T C 2.103 176.889 174.700 0.143 0.000 1.042 58 T CA 1.135 63.309 62.100 0.123 0.000 1.140 58 T CB -0.148 68.779 68.868 0.100 0.000 0.870 58 T HN 0.038 nan 8.240 nan 0.000 0.445 59 V N 2.028 122.040 119.914 0.163 0.000 2.287 59 V HA -0.206 3.966 4.120 0.087 0.000 0.248 59 V C 2.649 178.911 176.094 0.279 0.000 1.053 59 V CA 1.840 64.243 62.300 0.172 0.000 1.027 59 V CB -0.600 31.275 31.823 0.087 0.000 0.646 59 V HN 0.270 nan 8.190 nan 0.000 0.447 60 R N 1.169 121.896 120.500 0.378 0.000 2.092 60 R HA -0.027 4.365 4.340 0.087 0.000 0.231 60 R C 2.113 178.515 176.300 0.171 0.000 1.119 60 R CA 1.797 58.074 56.100 0.295 0.000 0.970 60 R CB -1.013 29.371 30.300 0.140 0.000 0.864 60 R HN 0.432 nan 8.270 nan 0.000 0.440 61 A N -0.341 122.565 122.820 0.143 0.000 2.019 61 A HA -0.146 4.226 4.320 0.087 0.000 0.219 61 A C 2.075 179.729 177.584 0.116 0.000 1.164 61 A CA 1.952 54.056 52.037 0.111 0.000 0.644 61 A CB -1.136 17.928 19.000 0.106 0.000 0.805 61 A HN 0.634 nan 8.150 nan 0.000 0.449 62 T N -4.453 110.180 114.554 0.133 0.000 3.035 62 T HA 0.333 4.734 4.350 0.087 0.000 0.268 62 T C 1.411 176.184 174.700 0.122 0.000 1.109 62 T CA 1.358 63.534 62.100 0.127 0.000 1.119 62 T CB -0.041 68.901 68.868 0.123 0.000 0.900 62 T HN 1.650 nan 8.240 nan 0.000 0.503 63 G N 0.676 109.554 108.800 0.131 0.000 2.192 63 G HA2 0.100 4.112 3.960 0.087 0.000 0.193 63 G HA3 0.100 4.112 3.960 0.087 0.000 0.193 63 G C 0.235 175.227 174.900 0.153 0.000 0.999 63 G CA -0.193 44.979 45.100 0.120 0.000 0.659 63 G HN 1.076 nan 8.290 nan 0.000 0.503 64 A N 0.385 123.327 122.820 0.203 0.000 2.477 64 A HA 0.532 4.904 4.320 0.087 0.000 0.246 64 A C 1.016 178.792 177.584 0.320 0.000 1.078 64 A CA 0.939 53.120 52.037 0.239 0.000 0.770 64 A CB 0.303 19.424 19.000 0.201 0.000 1.011 64 A HN 0.162 nan 8.150 nan 0.000 0.494 65 D N 0.509 121.061 120.400 0.253 0.000 2.366 65 D HA 0.214 4.906 4.640 0.087 0.000 0.205 65 D C 0.207 176.719 176.300 0.353 0.000 1.022 65 D CA 0.865 55.006 54.000 0.236 0.000 0.868 65 D CB 0.434 41.312 40.800 0.129 0.000 0.953 65 D HN 0.576 nan 8.370 nan 0.000 0.514 66 I N 0.404 121.174 120.570 0.334 0.000 2.842 66 I HA 0.274 4.496 4.170 0.087 0.000 0.297 66 I C -1.793 174.293 176.117 -0.051 0.000 1.380 66 I CA -0.958 60.492 61.300 0.252 0.000 1.018 66 I CB 2.178 40.233 38.000 0.091 0.000 1.311 66 I HN -0.224 nan 8.210 nan 0.000 0.439 67 I N 4.118 124.528 120.570 -0.266 0.000 2.846 67 I HA 0.584 4.806 4.170 0.087 0.000 0.307 67 I C -1.730 174.196 176.117 -0.317 0.000 1.053 67 I CA -0.957 60.071 61.300 -0.453 0.000 1.050 67 I CB 2.072 39.575 38.000 -0.828 0.000 1.239 67 I HN 0.630 nan 8.210 nan 0.000 0.439 68 L N 2.974 124.021 121.223 -0.293 0.000 2.295 68 L HA 0.786 5.177 4.340 0.087 0.000 0.285 68 L C 0.029 176.794 176.870 -0.175 0.000 1.035 68 L CA -0.173 54.542 54.840 -0.208 0.000 0.806 68 L CB 1.265 43.218 42.059 -0.176 0.000 1.214 68 L HN 0.910 nan 8.230 nan 0.000 0.426 69 G N 3.748 112.473 108.800 -0.125 0.000 2.368 69 G HA2 0.272 4.284 3.960 0.087 0.000 0.320 69 G HA3 0.272 4.284 3.960 0.087 0.000 0.320 69 G C -0.760 174.128 174.900 -0.021 0.000 1.158 69 G CA -0.660 44.391 45.100 -0.083 0.000 0.912 69 G HN 0.638 nan 8.290 nan 0.000 0.456 70 N N 1.236 119.941 118.700 0.008 0.000 2.508 70 N HA 0.148 4.940 4.740 0.087 0.000 0.264 70 N C 1.068 176.636 175.510 0.097 0.000 1.216 70 N CA 0.013 53.104 53.050 0.069 0.000 0.943 70 N CB 1.725 40.271 38.487 0.097 0.000 1.113 70 N HN 0.385 nan 8.380 nan 0.000 0.447 71 T N 0.554 115.184 114.554 0.127 0.000 3.033 71 T HA -0.060 4.342 4.350 0.087 0.000 0.248 71 T C 1.533 176.325 174.700 0.153 0.000 1.040 71 T CA 0.198 62.370 62.100 0.121 0.000 1.133 71 T CB -0.308 68.629 68.868 0.114 0.000 0.895 71 T HN 0.560 nan 8.240 nan 0.000 0.465 72 Y N 2.238 122.589 120.300 0.085 0.000 2.040 72 Y HA -0.303 4.298 4.550 0.086 0.000 0.275 72 Y C 2.565 178.528 175.900 0.106 0.000 1.171 72 Y CA 2.158 60.305 58.100 0.079 0.000 1.123 72 Y CB -0.537 37.959 38.460 0.061 0.000 0.963 72 Y HN 0.337 nan 8.280 nan 0.000 0.493 73 H N 0.288 119.396 119.070 0.064 0.000 2.353 73 H HA -0.134 4.476 4.556 0.089 0.000 0.300 73 H C 2.168 177.452 175.328 -0.075 0.000 1.090 73 H CA 2.129 58.144 56.048 -0.054 0.000 1.327 73 H CB -0.334 29.470 29.762 0.071 0.000 1.383 73 H HN 0.478 nan 8.280 nan 0.000 0.508 74 L N 0.922 122.237 121.223 0.153 0.000 2.131 74 L HA -0.197 4.195 4.340 0.087 0.000 0.210 74 L C 2.984 179.827 176.870 -0.044 0.000 1.092 74 L CA 1.398 56.290 54.840 0.088 0.000 0.759 74 L CB -0.416 41.693 42.059 0.083 0.000 0.903 74 L HN 0.372 nan 8.230 nan 0.000 0.435 75 M N -1.724 117.833 119.600 -0.071 0.000 2.492 75 M HA -0.071 4.461 4.480 0.087 0.000 0.262 75 M C 1.736 177.952 176.300 -0.140 0.000 1.090 75 M CA 1.610 56.862 55.300 -0.080 0.000 1.110 75 M CB -0.151 32.433 32.600 -0.027 0.000 1.407 75 M HN 0.150 nan 8.290 nan 0.000 0.470 76 L N 0.694 121.767 121.223 -0.249 0.000 2.168 76 L HA 0.250 4.642 4.340 0.087 0.000 0.203 76 L C 1.335 178.037 176.870 -0.279 0.000 1.078 76 L CA 0.688 55.349 54.840 -0.298 0.000 0.780 76 L CB -0.223 41.568 42.059 -0.447 0.000 0.939 76 L HN 0.467 nan 8.230 nan 0.000 0.451 77 R N -0.213 120.085 120.500 -0.337 0.000 2.522 77 R HA 0.384 4.776 4.340 0.087 0.000 0.273 77 R C -2.682 173.618 176.300 0.001 0.000 1.133 77 R CA -1.110 54.889 56.100 -0.167 0.000 0.969 77 R CB -0.450 29.765 30.300 -0.141 0.000 1.235 77 R HN -0.219 nan 8.270 nan 0.000 0.433 78 P HA 0.185 nan 4.420 nan 0.000 0.245 78 P C 0.498 177.747 177.300 -0.085 0.000 1.206 78 P CA 1.095 64.182 63.100 -0.022 0.000 0.781 78 P CB 0.569 32.235 31.700 -0.057 0.000 0.994 79 G N -0.358 108.382 108.800 -0.100 0.000 2.784 79 G HA2 0.057 4.069 3.960 0.087 0.000 0.686 79 G HA3 0.057 4.069 3.960 0.087 0.000 0.686 79 G C 0.721 175.553 174.900 -0.114 0.000 1.156 79 G CA -0.462 44.576 45.100 -0.104 0.000 0.757 79 G HN 0.175 nan 8.290 nan 0.000 0.642 80 A N 0.872 123.639 122.820 -0.089 0.000 1.897 80 A HA 0.169 4.541 4.320 0.087 0.000 0.215 80 A C 2.084 179.610 177.584 -0.097 0.000 1.181 80 A CA 2.364 54.350 52.037 -0.086 0.000 0.620 80 A CB -0.363 18.606 19.000 -0.052 0.000 0.821 80 A HN 0.885 nan 8.150 nan 0.000 0.443 81 E N -0.448 119.703 120.200 -0.080 0.000 2.110 81 E HA -0.152 4.250 4.350 0.087 0.000 0.193 81 E C 2.127 178.670 176.600 -0.094 0.000 0.988 81 E CA 1.281 57.637 56.400 -0.073 0.000 0.804 81 E CB -0.231 29.435 29.700 -0.056 0.000 0.745 81 E HN 0.625 nan 8.360 nan 0.000 0.458 82 R N 0.489 120.922 120.500 -0.113 0.000 2.070 82 R HA -0.104 4.287 4.340 0.087 0.000 0.233 82 R C 2.175 178.349 176.300 -0.211 0.000 1.137 82 R CA 1.467 57.484 56.100 -0.137 0.000 0.945 82 R CB -0.346 29.874 30.300 -0.133 0.000 0.845 82 R HN 0.176 nan 8.270 nan 0.000 0.430 83 I N 0.847 121.246 120.570 -0.285 0.000 2.286 83 I HA -0.249 3.973 4.170 0.087 0.000 0.248 83 I C 2.535 178.521 176.117 -0.218 0.000 1.115 83 I CA 1.205 62.267 61.300 -0.396 0.000 1.392 83 I CB -0.378 37.380 38.000 -0.404 0.000 1.065 83 I HN 0.365 nan 8.210 nan 0.000 0.418 84 A N 0.666 123.397 122.820 -0.149 0.000 1.902 84 A HA -0.271 4.101 4.320 0.087 0.000 0.217 84 A C 2.366 179.902 177.584 -0.081 0.000 1.181 84 A CA 1.906 53.879 52.037 -0.107 0.000 0.623 84 A CB -0.508 18.432 19.000 -0.100 0.000 0.818 84 A HN 0.342 nan 8.150 nan 0.000 0.443 85 K N -0.375 119.977 120.400 -0.081 0.000 2.147 85 K HA 0.020 4.392 4.320 0.087 0.000 0.205 85 K C 1.403 177.979 176.600 -0.040 0.000 1.049 85 K CA 1.000 57.255 56.287 -0.053 0.000 0.936 85 K CB -0.241 32.228 32.500 -0.051 0.000 0.722 85 K HN 0.495 nan 8.250 nan 0.000 0.446 86 L N -0.725 120.461 121.223 -0.062 0.000 2.599 86 L HA 0.121 4.513 4.340 0.087 0.000 0.230 86 L C 1.063 177.948 176.870 0.024 0.000 1.141 86 L CA 0.588 55.419 54.840 -0.014 0.000 0.877 86 L CB 0.286 42.322 42.059 -0.038 0.000 1.009 86 L HN 0.587 nan 8.230 nan 0.000 0.447 87 G N -0.807 107.993 108.800 -0.001 0.000 2.192 87 G HA2 0.003 4.015 3.960 0.087 0.000 0.193 87 G HA3 0.003 4.015 3.960 0.087 0.000 0.193 87 G C 0.514 175.435 174.900 0.035 0.000 0.999 87 G CA -0.294 44.820 45.100 0.024 0.000 0.659 87 G HN 0.758 nan 8.290 nan 0.000 0.503 88 G N -1.571 107.235 108.800 0.009 0.000 2.662 88 G HA2 0.189 4.201 3.960 0.087 0.000 0.686 88 G HA3 0.189 4.201 3.960 0.087 0.000 0.686 88 G C 0.456 175.419 174.900 0.105 0.000 1.271 88 G CA -0.019 45.101 45.100 0.033 0.000 0.816 88 G HN 1.507 nan 8.290 nan 0.000 0.608 89 L N 0.334 121.612 121.223 0.091 0.000 2.083 89 L HA 0.092 4.484 4.340 0.087 0.000 0.209 89 L C 2.545 179.502 176.870 0.145 0.000 1.083 89 L CA 3.062 57.968 54.840 0.110 0.000 0.752 89 L CB -0.948 41.108 42.059 -0.005 0.000 0.899 89 L HN 0.756 nan 8.230 nan 0.000 0.433 90 H N -1.635 117.526 119.070 0.151 0.000 2.319 90 H HA -0.155 4.452 4.556 0.085 0.000 0.299 90 H C 2.557 177.977 175.328 0.152 0.000 1.092 90 H CA 1.990 58.140 56.048 0.171 0.000 1.302 90 H CB -0.514 29.321 29.762 0.121 0.000 1.373 90 H HN 0.391 nan 8.280 nan 0.000 0.497 91 S N -0.509 115.351 115.700 0.267 0.000 2.368 91 S HA -0.182 4.340 4.470 0.087 0.000 0.225 91 S C 2.006 176.727 174.600 0.202 0.000 1.030 91 S CA 1.068 59.380 58.200 0.188 0.000 0.999 91 S CB -0.469 62.819 63.200 0.147 0.000 0.844 91 S HN 0.371 nan 8.310 nan 0.000 0.459 92 F N 2.988 122.976 119.950 0.065 0.000 2.095 92 F HA -0.065 4.519 4.527 0.094 0.000 0.298 92 F C 2.105 177.933 175.800 0.046 0.000 1.104 92 F CA 2.169 60.195 58.000 0.043 0.000 1.232 92 F CB -0.454 38.563 39.000 0.029 0.000 0.987 92 F HN 0.378 nan 8.300 nan 0.000 0.475 93 M N -1.635 118.007 119.600 0.070 0.000 2.465 93 M HA 0.428 4.960 4.480 0.087 0.000 0.249 93 M C 1.281 177.606 176.300 0.041 0.000 1.130 93 M CA 0.957 56.231 55.300 -0.045 0.000 1.067 93 M CB 0.187 32.793 32.600 0.010 0.000 1.394 93 M HN 0.195 nan 8.290 nan 0.000 0.483 94 G N 1.484 110.350 108.800 0.110 0.000 2.171 94 G HA2 -0.231 3.781 3.960 0.087 0.000 0.238 94 G HA3 -0.231 3.781 3.960 0.087 0.000 0.238 94 G C -0.830 174.194 174.900 0.207 0.000 1.039 94 G CA 0.072 45.244 45.100 0.121 0.000 0.759 94 G HN 0.741 nan 8.290 nan 0.000 0.501 95 W N 1.816 123.146 121.300 0.050 0.000 2.424 95 W HA 0.508 5.210 4.660 0.069 0.000 0.318 95 W C 0.052 176.678 176.519 0.178 0.000 1.016 95 W CA -0.128 57.257 57.345 0.067 0.000 1.268 95 W CB 1.338 30.808 29.460 0.016 0.000 1.297 95 W HN 0.279 nan 8.180 nan 0.000 0.428 96 D N 3.567 123.807 120.400 -0.267 0.000 2.369 96 D HA 0.099 4.791 4.640 0.087 0.000 0.211 96 D C 0.387 176.539 176.300 -0.247 0.000 1.077 96 D CA 0.078 53.995 54.000 -0.137 0.000 0.842 96 D CB 0.363 41.078 40.800 -0.142 0.000 0.947 96 D HN 0.203 nan 8.370 nan 0.000 0.509 97 R N 0.151 120.302 120.500 -0.581 0.000 2.606 97 R HA 0.499 4.891 4.340 0.087 0.000 0.249 97 R C -2.439 174.020 176.300 0.264 0.000 1.127 97 R CA -2.023 53.899 56.100 -0.296 0.000 1.133 97 R CB 0.259 30.189 30.300 -0.617 0.000 1.243 97 R HN -0.043 nan 8.270 nan 0.000 0.558 98 P HA 0.018 nan 4.420 nan 0.000 0.267 98 P C -0.827 176.754 177.300 0.469 0.000 1.200 98 P CA 0.709 64.028 63.100 0.365 0.000 0.772 98 P CB 0.428 32.248 31.700 0.201 0.000 0.855 99 I N 2.612 123.375 120.570 0.322 0.000 2.498 99 I HA 0.355 4.577 4.170 0.087 0.000 0.290 99 I C -0.224 175.895 176.117 0.003 0.000 1.032 99 I CA -0.928 60.418 61.300 0.078 0.000 1.073 99 I CB 1.823 39.768 38.000 -0.092 0.000 1.251 99 I HN 0.171 nan 8.210 nan 0.000 0.426 100 L N 6.580 127.745 121.223 -0.097 0.000 2.275 100 L HA 0.556 4.948 4.340 0.087 0.000 0.288 100 L C 0.006 176.814 176.870 -0.104 0.000 1.046 100 L CA -0.048 54.701 54.840 -0.152 0.000 0.805 100 L CB 1.340 43.230 42.059 -0.283 0.000 1.193 100 L HN 0.706 nan 8.230 nan 0.000 0.426 101 T N 0.124 114.644 114.554 -0.057 0.000 2.794 101 T HA 0.353 4.755 4.350 0.087 0.000 0.280 101 T C -0.381 174.330 174.700 0.018 0.000 0.987 101 T CA -0.839 61.254 62.100 -0.012 0.000 0.993 101 T CB 1.508 70.388 68.868 0.020 0.000 0.939 101 T HN 0.660 nan 8.240 nan 0.000 0.449 102 D N 1.350 121.774 120.400 0.040 0.000 2.344 102 D HA 0.235 4.927 4.640 0.087 0.000 0.244 102 D C 1.494 177.859 176.300 0.109 0.000 1.134 102 D CA -0.144 53.900 54.000 0.072 0.000 0.930 102 D CB 1.086 41.926 40.800 0.066 0.000 1.175 102 D HN 0.562 nan 8.370 nan 0.000 0.437 103 S N 1.549 117.334 115.700 0.141 0.000 2.522 103 S HA 0.170 4.692 4.470 0.087 0.000 0.227 103 S C 1.735 176.516 174.600 0.302 0.000 0.986 103 S CA 0.584 58.925 58.200 0.235 0.000 0.929 103 S CB -0.139 63.243 63.200 0.303 0.000 0.769 103 S HN 1.059 nan 8.310 nan 0.000 0.529 104 G N 0.073 109.015 108.800 0.237 0.000 2.213 104 G HA2 -0.205 3.807 3.960 0.087 0.000 0.236 104 G HA3 -0.205 3.807 3.960 0.087 0.000 0.236 104 G C 1.001 176.029 174.900 0.214 0.000 0.991 104 G CA 0.097 45.346 45.100 0.248 0.000 0.629 104 G HN 0.965 nan 8.290 nan 0.000 0.517 105 G N -0.208 108.721 108.800 0.216 0.000 2.403 105 G HA2 0.031 4.043 3.960 0.087 0.000 0.216 105 G HA3 0.031 4.043 3.960 0.087 0.000 0.216 105 G C 1.373 176.255 174.900 -0.030 0.000 1.154 105 G CA 1.716 46.839 45.100 0.038 0.000 0.784 105 G HN 0.680 nan 8.290 nan 0.000 0.538 106 Y N 1.205 121.441 120.300 -0.107 0.000 2.200 106 Y HA -0.081 4.521 4.550 0.086 0.000 0.290 106 Y C 2.998 178.786 175.900 -0.187 0.000 1.137 106 Y CA 2.021 60.046 58.100 -0.125 0.000 1.163 106 Y CB 0.016 38.419 38.460 -0.095 0.000 0.988 106 Y HN 0.209 nan 8.280 nan 0.000 0.518 107 Q N -0.460 119.245 119.800 -0.157 0.000 2.172 107 Q HA -0.109 4.283 4.340 0.087 0.000 0.200 107 Q C 2.416 177.881 176.000 -0.891 0.000 0.964 107 Q CA 1.386 56.902 55.803 -0.477 0.000 0.855 107 Q CB -0.756 27.762 28.738 -0.367 0.000 0.918 107 Q HN 0.440 nan 8.270 nan 0.000 0.444 108 V N -0.200 119.305 119.914 -0.682 0.000 2.392 108 V HA -0.271 3.901 4.120 0.087 0.000 0.249 108 V C 1.659 177.495 176.094 -0.430 0.000 1.059 108 V CA 1.538 63.453 62.300 -0.640 0.000 1.051 108 V CB -0.131 31.372 31.823 -0.534 0.000 0.658 108 V HN 0.372 nan 8.190 nan 0.000 0.455 109 M N 0.269 119.654 119.600 -0.359 0.000 2.236 109 M HA -0.016 4.516 4.480 0.087 0.000 0.266 109 M C 2.358 178.465 176.300 -0.322 0.000 1.070 109 M CA 2.096 57.228 55.300 -0.280 0.000 1.137 109 M CB -1.001 31.438 32.600 -0.268 0.000 1.378 109 M HN 0.635 nan 8.290 nan 0.000 0.426 110 S N -1.501 113.913 115.700 -0.475 0.000 2.486 110 S HA 0.138 4.660 4.470 0.087 0.000 0.220 110 S C 1.710 176.162 174.600 -0.246 0.000 1.011 110 S CA 0.268 58.241 58.200 -0.378 0.000 0.921 110 S CB -0.203 62.696 63.200 -0.501 0.000 0.785 110 S HN 0.440 nan 8.310 nan 0.000 0.517 111 L N 1.662 122.703 121.223 -0.302 0.000 2.731 111 L HA 0.350 4.742 4.340 0.087 0.000 0.240 111 L C 1.177 178.040 176.870 -0.013 0.000 1.120 111 L CA -0.032 54.716 54.840 -0.152 0.000 0.913 111 L CB 0.567 42.521 42.059 -0.175 0.000 1.213 111 L HN 0.363 nan 8.230 nan 0.000 0.515 112 S N -1.193 114.493 115.700 -0.024 0.000 2.707 112 S HA 0.503 5.025 4.470 0.087 0.000 0.276 112 S C 0.101 174.786 174.600 0.141 0.000 1.179 112 S CA -0.343 57.971 58.200 0.190 0.000 0.992 112 S CB 1.866 65.239 63.200 0.289 0.000 1.030 112 S HN 0.094 nan 8.310 nan 0.000 0.554 113 S N -0.197 115.611 115.700 0.180 0.000 2.747 113 S HA 0.605 5.127 4.470 0.087 0.000 0.300 113 S C 0.831 175.503 174.600 0.121 0.000 1.121 113 S CA -0.200 58.067 58.200 0.112 0.000 0.995 113 S CB 0.239 63.489 63.200 0.083 0.000 1.113 113 S HN 2.357 nan 8.310 nan 0.000 0.547 114 L N 1.378 122.649 121.223 0.080 0.000 4.173 114 L HA -0.079 4.313 4.340 0.087 0.000 0.475 114 L C 0.849 177.778 176.870 0.098 0.000 1.115 114 L CA 1.215 56.097 54.840 0.071 0.000 0.702 114 L CB -2.991 39.099 42.059 0.053 0.000 1.615 114 L HN 1.177 nan 8.230 nan 0.000 0.803 115 T N -2.426 112.190 114.554 0.105 0.000 2.900 115 T HA 0.703 5.105 4.350 0.087 0.000 0.307 115 T C 0.223 174.987 174.700 0.107 0.000 1.065 115 T CA 0.332 62.513 62.100 0.135 0.000 1.105 115 T CB 1.181 70.112 68.868 0.105 0.000 0.979 115 T HN 2.362 nan 8.240 nan 0.000 0.544 116 K N 2.117 122.595 120.400 0.130 0.000 2.604 116 K HA 0.474 4.846 4.320 0.087 0.000 0.247 116 K C -0.433 176.250 176.600 0.137 0.000 0.956 116 K CA -0.881 55.472 56.287 0.111 0.000 0.896 116 K CB 0.926 33.483 32.500 0.095 0.000 1.131 116 K HN 0.836 nan 8.250 nan 0.000 0.440 117 Q N 0.819 120.697 119.800 0.129 0.000 2.235 117 Q HA 0.699 5.091 4.340 0.087 0.000 0.250 117 Q C 0.175 176.273 176.000 0.164 0.000 0.909 117 Q CA -0.377 55.529 55.803 0.171 0.000 0.910 117 Q CB 1.823 30.649 28.738 0.147 0.000 1.223 117 Q HN 0.880 nan 8.270 nan 0.000 0.432 118 S N -0.375 115.464 115.700 0.230 0.000 2.656 118 S HA 0.263 4.785 4.470 0.087 0.000 0.273 118 S C 0.321 175.126 174.600 0.341 0.000 1.168 118 S CA -0.890 57.437 58.200 0.212 0.000 0.817 118 S CB 1.271 64.567 63.200 0.160 0.000 1.146 118 S HN 0.607 nan 8.310 nan 0.000 0.475 119 E N 0.656 121.022 120.200 0.277 0.000 2.209 119 E HA -0.141 4.261 4.350 0.087 0.000 0.196 119 E C 1.573 178.465 176.600 0.486 0.000 0.993 119 E CA 1.857 58.486 56.400 0.383 0.000 0.819 119 E CB -0.153 29.682 29.700 0.225 0.000 0.745 119 E HN 0.670 nan 8.360 nan 0.000 0.477 120 E N -0.628 119.733 120.200 0.268 0.000 2.107 120 E HA 0.096 4.498 4.350 0.087 0.000 0.191 120 E C 0.639 177.229 176.600 -0.016 0.000 0.982 120 E CA 1.099 57.571 56.400 0.119 0.000 0.809 120 E CB 0.100 29.839 29.700 0.065 0.000 0.756 120 E HN 0.276 nan 8.360 nan 0.000 0.459 121 G N -1.796 107.059 108.800 0.092 0.000 2.351 121 G HA2 0.192 4.204 3.960 0.087 0.000 0.279 121 G HA3 0.192 4.204 3.960 0.087 0.000 0.279 121 G C -1.725 173.287 174.900 0.186 0.000 1.297 121 G CA -0.337 44.732 45.100 -0.052 0.000 0.886 121 G HN 0.275 nan 8.290 nan 0.000 0.493 122 V N 0.324 120.352 119.914 0.190 0.000 2.495 122 V HA 0.791 4.963 4.120 0.087 0.000 0.298 122 V C -0.088 176.178 176.094 0.286 0.000 1.031 122 V CA -0.053 62.396 62.300 0.249 0.000 0.871 122 V CB 1.714 33.695 31.823 0.263 0.000 0.988 122 V HN 1.039 nan 8.190 nan 0.000 0.432 123 T N 7.993 122.707 114.554 0.267 0.000 2.867 123 T HA 0.787 5.189 4.350 0.087 0.000 0.282 123 T C -0.774 174.147 174.700 0.369 0.000 1.000 123 T CA -0.031 62.228 62.100 0.266 0.000 1.042 123 T CB 0.928 69.866 68.868 0.117 0.000 0.973 123 T HN 0.768 nan 8.240 nan 0.000 0.465 124 F N -1.695 118.287 119.950 0.054 0.000 2.741 124 F HA 0.851 5.430 4.527 0.086 0.000 0.313 124 F C -0.605 175.226 175.800 0.053 0.000 1.153 124 F CA -1.594 56.445 58.000 0.064 0.000 0.931 124 F CB 0.347 39.409 39.000 0.103 0.000 1.335 124 F HN 0.655 nan 8.300 nan 0.000 0.460 135 L N 4.403 125.715 121.223 0.147 0.000 2.295 135 L HA 0.794 5.186 4.340 0.087 0.000 0.288 135 L C -0.189 176.433 176.870 -0.413 0.000 1.079 135 L CA 0.649 55.431 54.840 -0.096 0.000 0.830 135 L CB 0.357 42.416 42.059 0.000 0.000 1.200 135 L HN 0.834 nan 8.230 nan 0.000 0.438 136 S N 4.718 120.093 115.700 -0.542 0.000 2.739 136 S HA 0.697 5.219 4.470 0.087 0.000 0.306 136 S C -2.074 171.959 174.600 -0.946 0.000 1.115 136 S CA -1.312 56.470 58.200 -0.696 0.000 0.985 136 S CB 1.312 64.286 63.200 -0.376 0.000 1.133 136 S HN 0.416 nan 8.310 nan 0.000 0.541 137 P HA -0.102 nan 4.420 nan 0.000 0.216 137 P C 0.948 178.105 177.300 -0.238 0.000 1.153 137 P CA 1.433 64.304 63.100 -0.382 0.000 0.858 137 P CB -0.069 31.536 31.700 -0.158 0.000 0.789 138 E N -0.883 119.193 120.200 -0.207 0.000 2.077 138 E HA -0.199 4.203 4.350 0.087 0.000 0.193 138 E C 2.185 178.709 176.600 -0.127 0.000 0.989 138 E CA 1.110 57.441 56.400 -0.116 0.000 0.800 138 E CB -0.563 29.082 29.700 -0.092 0.000 0.746 138 E HN 0.024 nan 8.360 nan 0.000 0.452 139 R N 0.337 120.722 120.500 -0.192 0.000 2.090 139 R HA 0.028 4.419 4.340 0.087 0.000 0.228 139 R C 2.257 178.465 176.300 -0.152 0.000 1.110 139 R CA 1.634 57.640 56.100 -0.157 0.000 0.973 139 R CB -0.894 29.302 30.300 -0.173 0.000 0.869 139 R HN 0.143 nan 8.270 nan 0.000 0.440 140 S N -0.173 115.369 115.700 -0.264 0.000 2.368 140 S HA -0.052 4.470 4.470 0.087 0.000 0.225 140 S C 1.822 176.413 174.600 -0.017 0.000 1.030 140 S CA 1.278 59.379 58.200 -0.166 0.000 0.999 140 S CB -0.222 62.811 63.200 -0.278 0.000 0.844 140 S HN 0.321 nan 8.310 nan 0.000 0.459 141 I N 1.868 122.440 120.570 0.003 0.000 2.315 141 I HA -0.078 4.144 4.170 0.087 0.000 0.248 141 I C 2.560 178.731 176.117 0.089 0.000 1.117 141 I CA 1.361 62.717 61.300 0.093 0.000 1.404 141 I CB -1.531 36.544 38.000 0.126 0.000 1.071 141 I HN 0.556 nan 8.210 nan 0.000 0.419 142 E N 1.392 121.614 120.200 0.036 0.000 2.051 142 E HA -0.209 4.193 4.350 0.087 0.000 0.192 142 E C 2.410 179.059 176.600 0.081 0.000 0.991 142 E CA 1.224 57.657 56.400 0.055 0.000 0.799 142 E CB -0.012 29.692 29.700 0.007 0.000 0.748 142 E HN 0.420 nan 8.360 nan 0.000 0.449 143 I N 1.023 121.614 120.570 0.035 0.000 2.163 143 I HA -0.324 3.898 4.170 0.087 0.000 0.243 143 I C 2.665 178.808 176.117 0.044 0.000 1.085 143 I CA 1.407 62.721 61.300 0.025 0.000 1.347 143 I CB -0.298 37.707 38.000 0.009 0.000 1.044 143 I HN 0.206 nan 8.210 nan 0.000 0.408 144 Q N -0.522 119.323 119.800 0.075 0.000 2.124 144 Q HA -0.289 4.103 4.340 0.087 0.000 0.202 144 Q C 2.136 178.200 176.000 0.106 0.000 0.977 144 Q CA 1.885 57.743 55.803 0.091 0.000 0.850 144 Q CB -0.362 28.447 28.738 0.118 0.000 0.901 144 Q HN 0.584 nan 8.270 nan 0.000 0.429 145 H N 0.800 119.891 119.070 0.034 0.000 2.321 145 H HA -0.064 4.544 4.556 0.088 0.000 0.300 145 H C 1.803 177.136 175.328 0.008 0.000 1.087 145 H CA 1.485 57.541 56.048 0.013 0.000 1.319 145 H CB -0.197 29.554 29.762 -0.019 0.000 1.379 145 H HN 0.109 nan 8.280 nan 0.000 0.501 146 L N -0.090 121.054 121.223 -0.130 0.000 2.131 146 L HA -0.159 4.233 4.340 0.087 0.000 0.210 146 L C 2.374 179.155 176.870 -0.148 0.000 1.092 146 L CA 0.941 55.670 54.840 -0.185 0.000 0.759 146 L CB -0.336 41.684 42.059 -0.065 0.000 0.903 146 L HN 0.335 nan 8.230 nan 0.000 0.435 147 L N -0.423 120.753 121.223 -0.078 0.000 2.291 147 L HA 0.005 4.397 4.340 0.087 0.000 0.214 147 L C 1.455 178.321 176.870 -0.007 0.000 1.120 147 L CA 0.713 55.526 54.840 -0.044 0.000 0.799 147 L CB -0.709 41.342 42.059 -0.015 0.000 0.925 147 L HN 0.523 nan 8.230 nan 0.000 0.446 148 G N 0.420 109.202 108.800 -0.031 0.000 2.171 148 G HA2 -0.282 3.730 3.960 0.087 0.000 0.238 148 G HA3 -0.282 3.730 3.960 0.087 0.000 0.238 148 G C 0.332 175.338 174.900 0.177 0.000 1.039 148 G CA 0.383 45.513 45.100 0.048 0.000 0.759 148 G HN 0.319 nan 8.290 nan 0.000 0.501 149 S N -0.480 115.295 115.700 0.125 0.000 2.558 149 S HA 0.223 4.745 4.470 0.087 0.000 0.293 149 S C 1.472 176.180 174.600 0.181 0.000 1.292 149 S CA 0.748 59.035 58.200 0.145 0.000 1.063 149 S CB 0.388 63.648 63.200 0.099 0.000 0.831 149 S HN 0.319 nan 8.310 nan 0.000 0.499 150 D N 3.103 123.618 120.400 0.191 0.000 2.201 150 D HA 0.117 4.809 4.640 0.087 0.000 0.209 150 D C 0.249 176.612 176.300 0.107 0.000 0.961 150 D CA 0.991 55.089 54.000 0.162 0.000 0.861 150 D CB 0.182 41.088 40.800 0.178 0.000 0.997 150 D HN 0.508 nan 8.370 nan 0.000 0.486 151 I N 2.088 122.661 120.570 0.004 0.000 2.382 151 I HA 0.154 4.376 4.170 0.087 0.000 0.285 151 I C -0.502 175.540 176.117 -0.125 0.000 1.007 151 I CA -0.612 60.594 61.300 -0.157 0.000 1.142 151 I CB 2.378 40.117 38.000 -0.435 0.000 1.289 151 I HN -0.357 nan 8.210 nan 0.000 0.453 152 V N 6.747 126.633 119.914 -0.046 0.000 2.439 152 V HA 0.387 4.559 4.120 0.087 0.000 0.282 152 V C 0.392 176.467 176.094 -0.033 0.000 1.039 152 V CA -0.530 61.788 62.300 0.031 0.000 0.913 152 V CB 1.504 33.447 31.823 0.201 0.000 0.983 152 V HN 0.576 nan 8.190 nan 0.000 0.460 153 M N 3.591 123.200 119.600 0.016 0.000 2.264 153 M HA 0.507 5.039 4.480 0.087 0.000 0.352 153 M C 0.346 176.691 176.300 0.074 0.000 1.173 153 M CA -0.497 54.822 55.300 0.031 0.000 1.075 153 M CB 1.236 33.868 32.600 0.054 0.000 1.621 153 M HN 0.737 nan 8.290 nan 0.000 0.457 154 A N 3.219 126.060 122.820 0.035 0.000 2.531 154 A HA 0.147 4.519 4.320 0.087 0.000 0.236 154 A C -0.449 177.234 177.584 0.165 0.000 1.062 154 A CA -0.056 52.037 52.037 0.094 0.000 0.760 154 A CB -0.170 18.820 19.000 -0.017 0.000 0.995 154 A HN 0.747 nan 8.150 nan 0.000 0.501 155 F N 3.164 123.164 119.950 0.084 0.000 2.445 155 F HA 0.420 4.998 4.527 0.086 0.000 0.359 155 F C 0.329 176.293 175.800 0.273 0.000 1.101 155 F CA 0.080 58.146 58.000 0.110 0.000 1.177 155 F CB 0.533 39.534 39.000 0.003 0.000 1.110 155 F HN 0.787 nan 8.300 nan 0.000 0.522 156 D N 3.533 123.808 120.400 -0.209 0.000 2.732 156 D HA 0.225 4.917 4.640 0.087 0.000 0.292 156 D C -1.582 174.630 176.300 -0.146 0.000 1.135 156 D CA -0.814 53.176 54.000 -0.017 0.000 1.071 156 D CB 1.115 41.889 40.800 -0.042 0.000 1.457 156 D HN 0.553 nan 8.370 nan 0.000 0.547 157 E N -0.538 119.582 120.200 -0.133 0.000 2.113 157 E HA 0.370 4.771 4.350 0.087 0.000 0.273 157 E C -1.083 175.467 176.600 -0.084 0.000 0.924 157 E CA -0.794 55.524 56.400 -0.136 0.000 0.764 157 E CB 1.096 30.647 29.700 -0.249 0.000 1.104 157 E HN 0.470 nan 8.360 nan 0.000 0.406 158 C N 5.816 125.100 119.300 -0.026 0.000 2.145 158 C HA 0.250 4.761 4.460 0.087 0.000 0.374 158 C C 0.299 175.316 174.990 0.045 0.000 1.035 158 C CA -0.364 58.673 59.018 0.032 0.000 1.431 158 C CB -1.804 26.029 27.740 0.154 0.000 1.789 158 C HN 0.705 nan 8.230 nan 0.000 0.483 159 T N 8.473 123.037 114.554 0.018 0.000 2.867 159 T HA 0.064 4.466 4.350 0.087 0.000 0.290 159 T C -1.985 172.757 174.700 0.070 0.000 1.025 159 T CA 0.123 62.243 62.100 0.033 0.000 1.146 159 T CB 0.060 68.951 68.868 0.039 0.000 1.024 159 T HN 0.605 nan 8.240 nan 0.000 0.519 160 P HA 0.238 nan 4.420 nan 0.000 0.272 160 P C -1.177 176.204 177.300 0.135 0.000 1.240 160 P CA -0.496 62.658 63.100 0.090 0.000 0.791 160 P CB 0.369 32.095 31.700 0.044 0.000 0.978 161 Y N 1.579 121.888 120.300 0.015 0.000 2.350 161 Y HA 0.452 5.054 4.550 0.087 0.000 0.338 161 Y C -2.213 173.692 175.900 0.008 0.000 0.961 161 Y CA -2.451 55.650 58.100 0.002 0.000 1.100 161 Y CB 0.815 39.266 38.460 -0.014 0.000 1.179 161 Y HN 0.324 nan 8.280 nan 0.000 0.454 162 P HA 0.530 nan 4.420 nan 0.000 0.272 162 P C -1.577 175.627 177.300 -0.160 0.000 1.240 162 P CA -0.402 62.300 63.100 -0.664 0.000 0.791 162 P CB 1.305 32.661 31.700 -0.573 0.000 0.978 163 A N 0.565 123.380 122.820 -0.008 0.000 2.449 163 A HA 0.616 4.988 4.320 0.087 0.000 0.302 163 A C 0.173 177.869 177.584 0.186 0.000 1.048 163 A CA -0.517 51.575 52.037 0.091 0.000 0.708 163 A CB 1.017 20.100 19.000 0.139 0.000 1.274 163 A HN 0.666 nan 8.150 nan 0.000 0.410 164 T N 0.059 114.669 114.554 0.094 0.000 2.860 164 T HA 0.377 4.779 4.350 0.087 0.000 0.299 164 T C -1.859 172.840 174.700 -0.002 0.000 1.045 164 T CA -0.913 61.219 62.100 0.054 0.000 1.071 164 T CB 0.564 69.426 68.868 -0.010 0.000 0.985 164 T HN 0.261 nan 8.240 nan 0.000 0.537 165 P HA -0.134 nan 4.420 nan 0.000 0.216 165 P C 1.936 179.107 177.300 -0.215 0.000 1.150 165 P CA 1.436 64.227 63.100 -0.516 0.000 0.837 165 P CB -0.117 31.177 31.700 -0.678 0.000 0.786 166 S N -0.505 115.112 115.700 -0.138 0.000 2.368 166 S HA -0.121 4.401 4.470 0.087 0.000 0.224 166 S C 1.986 176.554 174.600 -0.052 0.000 1.029 166 S CA 0.836 58.983 58.200 -0.087 0.000 0.988 166 S CB -0.924 62.234 63.200 -0.070 0.000 0.838 166 S HN 0.091 nan 8.310 nan 0.000 0.462 167 R N 1.469 121.952 120.500 -0.029 0.000 2.090 167 R HA 0.179 4.571 4.340 0.087 0.000 0.228 167 R C 2.776 179.081 176.300 0.008 0.000 1.110 167 R CA 1.073 57.166 56.100 -0.011 0.000 0.973 167 R CB -0.728 29.572 30.300 0.001 0.000 0.869 167 R HN 0.550 nan 8.270 nan 0.000 0.440 168 A N 1.375 124.226 122.820 0.052 0.000 1.908 168 A HA -0.145 4.227 4.320 0.087 0.000 0.218 168 A C 2.360 179.970 177.584 0.044 0.000 1.181 168 A CA 1.793 53.891 52.037 0.101 0.000 0.627 168 A CB -0.626 18.545 19.000 0.286 0.000 0.818 168 A HN 0.397 nan 8.150 nan 0.000 0.445 169 A N -0.732 122.089 122.820 0.001 0.000 1.873 169 A HA -0.043 4.329 4.320 0.087 0.000 0.215 169 A C 2.450 180.011 177.584 -0.039 0.000 1.186 169 A CA 1.987 54.011 52.037 -0.021 0.000 0.616 169 A CB -0.936 18.035 19.000 -0.049 0.000 0.823 169 A HN 0.444 nan 8.150 nan 0.000 0.442 170 S N 0.596 116.268 115.700 -0.047 0.000 2.359 170 S HA -0.185 4.337 4.470 0.087 0.000 0.224 170 S C 2.356 176.897 174.600 -0.100 0.000 1.035 170 S CA 1.917 60.078 58.200 -0.065 0.000 1.018 170 S CB -0.432 62.735 63.200 -0.056 0.000 0.876 170 S HN 0.867 nan 8.310 nan 0.000 0.448 171 S N 1.582 117.229 115.700 -0.089 0.000 2.387 171 S HA 0.042 4.564 4.470 0.087 0.000 0.226 171 S C 1.824 176.335 174.600 -0.149 0.000 1.026 171 S CA 0.837 58.955 58.200 -0.136 0.000 0.972 171 S CB -0.444 62.700 63.200 -0.092 0.000 0.814 171 S HN 0.393 nan 8.310 nan 0.000 0.477 172 M N 2.124 121.675 119.600 -0.082 0.000 2.086 172 M HA -0.086 4.446 4.480 0.087 0.000 0.261 172 M C 1.841 178.088 176.300 -0.089 0.000 1.067 172 M CA 1.766 57.026 55.300 -0.067 0.000 1.116 172 M CB -0.894 31.697 32.600 -0.015 0.000 1.348 172 M HN 0.375 nan 8.290 nan 0.000 0.407 173 E N -0.181 119.968 120.200 -0.086 0.000 2.085 173 E HA -0.252 4.149 4.350 0.087 0.000 0.194 173 E C 2.141 178.658 176.600 -0.139 0.000 0.994 173 E CA 1.629 57.980 56.400 -0.082 0.000 0.801 173 E CB -0.341 29.321 29.700 -0.064 0.000 0.743 173 E HN 0.528 nan 8.360 nan 0.000 0.453 174 R N 0.737 121.094 120.500 -0.239 0.000 2.073 174 R HA -0.134 4.258 4.340 0.087 0.000 0.234 174 R C 2.281 178.248 176.300 -0.554 0.000 1.134 174 R CA 1.810 57.635 56.100 -0.458 0.000 0.952 174 R CB -0.165 29.754 30.300 -0.635 0.000 0.850 174 R HN -0.009 nan 8.270 nan 0.000 0.433 175 S N 0.348 115.812 115.700 -0.394 0.000 2.400 175 S HA -0.115 4.407 4.470 0.087 0.000 0.232 175 S C 1.826 176.410 174.600 -0.026 0.000 1.025 175 S CA 1.367 59.442 58.200 -0.207 0.000 0.993 175 S CB -0.059 63.058 63.200 -0.137 0.000 0.808 175 S HN 0.320 nan 8.310 nan 0.000 0.478 176 M N 0.918 120.500 119.600 -0.031 0.000 2.200 176 M HA 0.079 4.611 4.480 0.087 0.000 0.265 176 M C 2.019 178.381 176.300 0.104 0.000 1.066 176 M CA 1.127 56.458 55.300 0.052 0.000 1.127 176 M CB -1.119 31.505 32.600 0.040 0.000 1.379 176 M HN 0.246 nan 8.290 nan 0.000 0.420 177 R N -0.827 119.712 120.500 0.066 0.000 2.081 177 R HA -0.183 4.209 4.340 0.087 0.000 0.235 177 R C 2.034 178.529 176.300 0.326 0.000 1.131 177 R CA 1.418 57.608 56.100 0.150 0.000 0.960 177 R CB -0.285 30.076 30.300 0.101 0.000 0.856 177 R HN 0.378 nan 8.270 nan 0.000 0.436 178 W N 0.406 121.764 121.300 0.098 0.000 2.465 178 W HA 0.083 4.795 4.660 0.086 0.000 0.268 178 W C 2.265 178.873 176.519 0.147 0.000 1.242 178 W CA 0.309 57.735 57.345 0.135 0.000 1.248 178 W CB -0.755 28.798 29.460 0.156 0.000 1.118 178 W HN 0.188 nan 8.180 nan 0.000 0.587 179 A N 0.420 123.450 122.820 0.349 0.000 1.898 179 A HA -0.204 4.168 4.320 0.087 0.000 0.216 179 A C 2.055 179.857 177.584 0.363 0.000 1.181 179 A CA 2.162 54.389 52.037 0.317 0.000 0.620 179 A CB -0.610 18.533 19.000 0.239 0.000 0.819 179 A HN 0.102 nan 8.150 nan 0.000 0.442 180 K N 0.180 120.744 120.400 0.275 0.000 2.057 180 K HA -0.070 4.302 4.320 0.087 0.000 0.207 180 K C 2.061 178.761 176.600 0.166 0.000 1.049 180 K CA 1.619 58.020 56.287 0.191 0.000 0.931 180 K CB -0.347 32.240 32.500 0.145 0.000 0.714 180 K HN 0.439 nan 8.250 nan 0.000 0.440 181 R N -0.188 120.429 120.500 0.195 0.000 2.091 181 R HA -0.051 4.341 4.340 0.087 0.000 0.238 181 R C 2.403 178.786 176.300 0.139 0.000 1.136 181 R CA 1.726 57.915 56.100 0.148 0.000 0.959 181 R CB -0.328 30.058 30.300 0.144 0.000 0.856 181 R HN 0.156 nan 8.270 nan 0.000 0.437 182 S N 0.343 116.158 115.700 0.192 0.000 2.356 182 S HA -0.158 4.364 4.470 0.087 0.000 0.223 182 S C 1.796 176.515 174.600 0.198 0.000 1.032 182 S CA 1.362 59.679 58.200 0.196 0.000 1.005 182 S CB -0.205 63.141 63.200 0.242 0.000 0.867 182 S HN 0.222 nan 8.310 nan 0.000 0.449 183 R N 1.909 122.520 120.500 0.186 0.000 2.083 183 R HA -0.124 4.268 4.340 0.087 0.000 0.237 183 R C 1.428 177.790 176.300 0.103 0.000 1.137 183 R CA 2.048 58.187 56.100 0.065 0.000 0.951 183 R CB -0.732 29.513 30.300 -0.092 0.000 0.851 183 R HN 0.236 nan 8.270 nan 0.000 0.434 184 D N -0.122 120.331 120.400 0.088 0.000 2.144 184 D HA -0.052 4.640 4.640 0.087 0.000 0.200 184 D C 1.718 178.066 176.300 0.081 0.000 0.978 184 D CA 1.530 55.573 54.000 0.071 0.000 0.833 184 D CB -0.379 40.452 40.800 0.052 0.000 0.961 184 D HN 0.407 nan 8.370 nan 0.000 0.470 185 A N 0.511 123.388 122.820 0.096 0.000 1.877 185 A HA -0.165 4.207 4.320 0.087 0.000 0.216 185 A C 2.108 179.747 177.584 0.092 0.000 1.186 185 A CA 0.992 53.071 52.037 0.070 0.000 0.620 185 A CB -1.023 18.014 19.000 0.061 0.000 0.822 185 A HN 0.250 nan 8.150 nan 0.000 0.443 186 F N 1.249 121.198 119.950 -0.002 0.000 2.102 186 F HA -0.184 4.394 4.527 0.086 0.000 0.298 186 F C 1.616 177.399 175.800 -0.029 0.000 1.105 186 F CA 2.163 60.158 58.000 -0.008 0.000 1.239 186 F CB -0.143 38.873 39.000 0.027 0.000 0.991 186 F HN 0.227 nan 8.300 nan 0.000 0.474 187 D N -0.489 120.037 120.400 0.209 0.000 2.264 187 D HA -0.093 4.599 4.640 0.087 0.000 0.208 187 D C 2.188 178.469 176.300 -0.032 0.000 0.966 187 D CA 1.096 55.144 54.000 0.080 0.000 0.864 187 D CB -0.183 40.679 40.800 0.102 0.000 0.933 187 D HN 0.239 nan 8.370 nan 0.000 0.499 188 S N -0.236 115.442 115.700 -0.037 0.000 2.603 188 S HA 0.012 4.534 4.470 0.087 0.000 0.220 188 S C 1.006 175.539 174.600 -0.112 0.000 0.967 188 S CA -0.152 58.013 58.200 -0.058 0.000 0.920 188 S CB 0.494 63.672 63.200 -0.037 0.000 0.773 188 S HN 0.138 nan 8.310 nan 0.000 0.529 189 R N 1.341 121.730 120.500 -0.185 0.000 2.275 189 R HA 0.399 4.791 4.340 0.087 0.000 0.326 189 R C 1.156 177.301 176.300 -0.257 0.000 0.973 189 R CA -0.045 55.901 56.100 -0.257 0.000 0.854 189 R CB 0.237 30.308 30.300 -0.382 0.000 1.156 189 R HN 0.127 nan 8.270 nan 0.000 0.487 190 K N 2.964 123.262 120.400 -0.170 0.000 2.063 190 K HA -0.192 4.180 4.320 0.087 0.000 0.208 190 K C 1.517 178.037 176.600 -0.133 0.000 1.048 190 K CA 1.779 57.989 56.287 -0.127 0.000 0.928 190 K CB -0.543 31.911 32.500 -0.077 0.000 0.713 190 K HN 0.743 nan 8.250 nan 0.000 0.442 191 E N -0.109 120.018 120.200 -0.121 0.000 2.150 191 E HA -0.214 4.188 4.350 0.087 0.000 0.193 191 E C 2.319 178.867 176.600 -0.087 0.000 0.985 191 E CA 1.415 57.780 56.400 -0.059 0.000 0.814 191 E CB 0.062 29.779 29.700 0.028 0.000 0.752 191 E HN 0.744 nan 8.360 nan 0.000 0.466 192 Q N -0.077 119.597 119.800 -0.211 0.000 2.049 192 Q HA -0.100 4.292 4.340 0.087 0.000 0.198 192 Q C 2.050 177.723 176.000 -0.545 0.000 0.971 192 Q CA 1.421 57.030 55.803 -0.323 0.000 0.833 192 Q CB -0.142 28.310 28.738 -0.477 0.000 0.896 192 Q HN 0.242 nan 8.270 nan 0.000 0.434 193 A N 0.623 123.084 122.820 -0.599 0.000 1.972 193 A HA -0.205 4.167 4.320 0.087 0.000 0.219 193 A C 1.654 179.190 177.584 -0.080 0.000 1.169 193 A CA 1.666 53.462 52.037 -0.402 0.000 0.635 193 A CB -0.385 18.489 19.000 -0.210 0.000 0.810 193 A HN 0.535 nan 8.150 nan 0.000 0.446 194 E N -0.817 119.340 120.200 -0.072 0.000 2.318 194 E HA -0.004 4.398 4.350 0.087 0.000 0.193 194 E C 0.928 177.550 176.600 0.036 0.000 0.998 194 E CA 0.552 56.953 56.400 0.002 0.000 0.859 194 E CB 0.072 29.767 29.700 -0.008 0.000 0.812 194 E HN 0.589 nan 8.360 nan 0.000 0.492 195 N N -0.523 118.194 118.700 0.028 0.000 2.257 195 N HA 0.150 4.942 4.740 0.087 0.000 0.200 195 N C -0.077 175.501 175.510 0.113 0.000 1.163 195 N CA 0.138 53.224 53.050 0.061 0.000 0.891 195 N CB 1.382 39.890 38.487 0.036 0.000 1.067 195 N HN -0.045 nan 8.380 nan 0.000 0.497 196 A N 0.511 123.420 122.820 0.148 0.000 2.347 196 A HA 0.889 5.261 4.320 0.087 0.000 0.301 196 A C -0.845 176.968 177.584 0.382 0.000 1.163 196 A CA -0.458 51.730 52.037 0.252 0.000 0.860 196 A CB 1.340 20.501 19.000 0.267 0.000 1.367 196 A HN 0.085 nan 8.150 nan 0.000 0.461 197 A N -0.776 122.213 122.820 0.282 0.000 2.354 197 A HA 0.753 5.124 4.320 0.087 0.000 0.321 197 A C -1.378 176.127 177.584 -0.132 0.000 1.125 197 A CA -0.450 51.617 52.037 0.049 0.000 0.799 197 A CB 1.258 20.134 19.000 -0.207 0.000 1.293 197 A HN 1.500 nan 8.150 nan 0.000 0.452 198 L N 1.151 122.138 121.223 -0.393 0.000 2.381 198 L HA 0.767 5.159 4.340 0.087 0.000 0.274 198 L C -1.856 175.058 176.870 0.075 0.000 0.988 198 L CA -0.306 54.281 54.840 -0.421 0.000 0.824 198 L CB 1.118 42.581 42.059 -0.995 0.000 1.263 198 L HN 0.524 nan 8.230 nan 0.000 0.410 199 F N 2.499 122.298 119.950 -0.253 0.000 2.450 199 F HA 0.772 5.352 4.527 0.088 0.000 0.332 199 F C 0.950 176.395 175.800 -0.591 0.000 1.093 199 F CA -1.153 56.642 58.000 -0.341 0.000 1.003 199 F CB 1.911 40.786 39.000 -0.209 0.000 1.151 199 F HN 0.549 nan 8.300 nan 0.000 0.474 200 G N 2.495 110.697 108.800 -0.997 0.000 2.412 200 G HA2 0.655 4.667 3.960 0.087 0.000 0.318 200 G HA3 0.655 4.667 3.960 0.087 0.000 0.318 200 G C -1.052 173.543 174.900 -0.510 0.000 1.146 200 G CA -0.606 43.720 45.100 -1.289 0.000 0.882 200 G HN 0.514 nan 8.290 nan 0.000 0.501 201 I N 0.746 121.118 120.570 -0.331 0.000 2.389 201 I HA 0.233 4.455 4.170 0.087 0.000 0.288 201 I C 0.239 176.291 176.117 -0.109 0.000 0.999 201 I CA -0.558 60.641 61.300 -0.169 0.000 1.129 201 I CB 2.025 39.943 38.000 -0.137 0.000 1.288 201 I HN 0.401 nan 8.210 nan 0.000 0.444 202 Q N 5.903 125.661 119.800 -0.070 0.000 2.313 202 Q HA 0.181 4.572 4.340 0.087 0.000 0.266 202 Q C -0.751 175.221 176.000 -0.046 0.000 0.989 202 Q CA -0.151 55.630 55.803 -0.038 0.000 0.890 202 Q CB 1.012 29.734 28.738 -0.026 0.000 1.200 202 Q HN 0.524 nan 8.270 nan 0.000 0.396 203 Q N 1.260 121.043 119.800 -0.028 0.000 2.990 203 Q HA 0.542 4.934 4.340 0.087 0.000 0.255 203 Q C 0.220 176.232 176.000 0.021 0.000 1.040 203 Q CA 0.084 55.877 55.803 -0.017 0.000 0.897 203 Q CB 1.519 30.238 28.738 -0.032 0.000 1.429 203 Q HN 0.963 nan 8.270 nan 0.000 0.497 204 G N -0.297 108.531 108.800 0.047 0.000 2.175 204 G HA2 -0.210 3.802 3.960 0.087 0.000 0.182 204 G HA3 -0.210 3.802 3.960 0.087 0.000 0.182 204 G C 0.369 175.359 174.900 0.151 0.000 1.003 204 G CA 0.969 46.136 45.100 0.112 0.000 0.666 204 G HN 0.775 nan 8.290 nan 0.000 0.506 205 S N -2.274 113.472 115.700 0.077 0.000 3.736 205 S HA -0.356 4.166 4.470 0.087 0.000 0.627 205 S C 1.749 176.277 174.600 -0.121 0.000 2.426 205 S CA 3.354 61.556 58.200 0.004 0.000 4.022 205 S CB -1.203 62.038 63.200 0.068 0.000 0.237 205 S HN 2.040 nan 8.310 nan 0.000 0.967 206 V N -0.218 119.430 119.914 -0.444 0.000 3.342 206 V HA 0.573 4.745 4.120 0.087 0.000 0.322 206 V C 0.048 175.965 176.094 -0.296 0.000 1.370 206 V CA 0.102 62.185 62.300 -0.360 0.000 1.170 206 V CB -0.673 30.939 31.823 -0.352 0.000 1.101 206 V HN 0.458 nan 8.190 nan 0.000 0.442 207 F N 1.029 121.082 119.950 0.171 0.000 2.404 207 F HA 0.519 5.098 4.527 0.087 0.000 0.354 207 F C 1.533 177.321 175.800 -0.021 0.000 1.122 207 F CA -1.035 57.006 58.000 0.068 0.000 1.080 207 F CB 1.549 40.564 39.000 0.025 0.000 1.131 207 F HN 0.120 nan 8.300 nan 0.000 0.471 208 E N 2.643 122.736 120.200 -0.179 0.000 2.058 208 E HA -0.280 4.122 4.350 0.087 0.000 0.194 208 E C 1.854 178.340 176.600 -0.191 0.000 0.997 208 E CA 1.987 58.026 56.400 -0.602 0.000 0.801 208 E CB 0.099 29.140 29.700 -1.099 0.000 0.746 208 E HN 0.737 nan 8.360 nan 0.000 0.450 209 N N 0.967 119.610 118.700 -0.094 0.000 2.166 209 N HA -0.200 4.592 4.740 0.087 0.000 0.186 209 N C 2.003 177.511 175.510 -0.003 0.000 1.019 209 N CA 1.357 54.376 53.050 -0.052 0.000 0.856 209 N CB -0.748 37.709 38.487 -0.051 0.000 0.993 209 N HN 0.309 nan 8.380 nan 0.000 0.426 210 L N -0.259 120.996 121.223 0.053 0.000 2.109 210 L HA 0.064 4.456 4.340 0.087 0.000 0.207 210 L C 2.726 179.637 176.870 0.068 0.000 1.086 210 L CA 0.682 55.563 54.840 0.068 0.000 0.760 210 L CB -0.313 41.823 42.059 0.128 0.000 0.910 210 L HN 0.073 nan 8.230 nan 0.000 0.437 211 R N 0.183 120.741 120.500 0.097 0.000 2.105 211 R HA -0.203 4.189 4.340 0.087 0.000 0.239 211 R C 2.206 178.539 176.300 0.054 0.000 1.135 211 R CA 1.398 57.557 56.100 0.099 0.000 0.967 211 R CB -0.392 30.032 30.300 0.207 0.000 0.861 211 R HN 0.349 nan 8.270 nan 0.000 0.442 212 Q N 1.094 120.911 119.800 0.028 0.000 2.046 212 Q HA -0.125 4.267 4.340 0.087 0.000 0.200 212 Q C 1.968 177.970 176.000 0.004 0.000 0.975 212 Q CA 1.646 57.452 55.803 0.005 0.000 0.836 212 Q CB -0.054 28.673 28.738 -0.018 0.000 0.896 212 Q HN 0.351 nan 8.270 nan 0.000 0.428 213 Q N -0.674 119.130 119.800 0.006 0.000 2.096 213 Q HA -0.176 4.216 4.340 0.087 0.000 0.204 213 Q C 2.209 178.220 176.000 0.017 0.000 0.982 213 Q CA 1.566 57.373 55.803 0.008 0.000 0.850 213 Q CB -0.311 28.430 28.738 0.004 0.000 0.901 213 Q HN 0.360 nan 8.270 nan 0.000 0.422 214 S N 0.041 115.754 115.700 0.021 0.000 2.368 214 S HA -0.133 4.389 4.470 0.087 0.000 0.224 214 S C 2.011 176.631 174.600 0.032 0.000 1.029 214 S CA 1.006 59.221 58.200 0.025 0.000 0.988 214 S CB -0.205 63.007 63.200 0.020 0.000 0.838 214 S HN 0.459 nan 8.310 nan 0.000 0.462 215 A N 1.487 124.314 122.820 0.013 0.000 1.908 215 A HA -0.134 4.238 4.320 0.087 0.000 0.218 215 A C 1.880 179.464 177.584 -0.001 0.000 1.181 215 A CA 2.021 54.051 52.037 -0.012 0.000 0.627 215 A CB -0.951 18.016 19.000 -0.054 0.000 0.818 215 A HN 0.558 nan 8.150 nan 0.000 0.445 216 D N 0.046 120.450 120.400 0.007 0.000 2.097 216 D HA -0.049 4.643 4.640 0.087 0.000 0.195 216 D C 2.263 178.594 176.300 0.050 0.000 0.989 216 D CA 1.575 55.584 54.000 0.016 0.000 0.827 216 D CB -0.517 40.289 40.800 0.010 0.000 0.966 216 D HN 0.420 nan 8.370 nan 0.000 0.456 217 A N 0.641 123.498 122.820 0.062 0.000 1.902 217 A HA -0.131 4.241 4.320 0.087 0.000 0.217 217 A C 2.395 180.077 177.584 0.163 0.000 1.181 217 A CA 0.997 53.089 52.037 0.092 0.000 0.623 217 A CB -0.774 18.274 19.000 0.079 0.000 0.818 217 A HN 0.213 nan 8.150 nan 0.000 0.443 218 L N -1.016 120.327 121.223 0.201 0.000 2.093 218 L HA -0.140 4.252 4.340 0.087 0.000 0.208 218 L C 3.053 180.207 176.870 0.474 0.000 1.085 218 L CA 0.952 56.028 54.840 0.393 0.000 0.755 218 L CB -0.502 41.782 42.059 0.376 0.000 0.904 218 L HN 0.433 nan 8.230 nan 0.000 0.435 219 A N -0.074 122.899 122.820 0.254 0.000 1.969 219 A HA -0.226 4.146 4.320 0.087 0.000 0.218 219 A C 2.176 179.841 177.584 0.136 0.000 1.169 219 A CA 1.679 53.824 52.037 0.180 0.000 0.635 219 A CB -0.363 18.635 19.000 -0.004 0.000 0.810 219 A HN 0.388 nan 8.150 nan 0.000 0.445 220 E N 0.410 120.671 120.200 0.103 0.000 2.110 220 E HA -0.135 4.267 4.350 0.087 0.000 0.193 220 E C 1.631 178.258 176.600 0.046 0.000 0.988 220 E CA 1.424 57.862 56.400 0.064 0.000 0.804 220 E CB -0.384 29.348 29.700 0.054 0.000 0.745 220 E HN 0.650 nan 8.360 nan 0.000 0.458 221 I N -0.134 120.475 120.570 0.066 0.000 2.202 221 I HA 0.001 4.223 4.170 0.087 0.000 0.242 221 I C 1.043 177.034 176.117 -0.210 0.000 1.091 221 I CA 0.851 62.118 61.300 -0.055 0.000 1.368 221 I CB -0.436 37.553 38.000 -0.018 0.000 1.058 221 I HN 0.310 nan 8.210 nan 0.000 0.410 222 G N 0.810 109.525 108.800 -0.142 0.000 3.322 222 G HA2 -0.160 3.852 3.960 0.087 0.000 0.686 222 G HA3 -0.160 3.852 3.960 0.087 0.000 0.686 222 G C -0.825 173.728 174.900 -0.579 0.000 1.015 222 G CA -0.846 44.169 45.100 -0.141 0.000 0.826 222 G HN 0.077 nan 8.290 nan 0.000 0.538 223 F N 0.411 120.280 119.950 -0.135 0.000 2.650 223 F HA 0.544 5.123 4.527 0.086 0.000 0.320 223 F C 1.041 176.579 175.800 -0.437 0.000 1.091 223 F CA -0.956 56.796 58.000 -0.414 0.000 0.962 223 F CB 1.514 40.076 39.000 -0.729 0.000 1.363 223 F HN 0.344 nan 8.300 nan 0.000 0.482 224 D N 0.258 120.479 120.400 -0.299 0.000 2.277 224 D HA 0.193 4.885 4.640 0.087 0.000 0.208 224 D C 0.609 176.541 176.300 -0.613 0.000 0.962 224 D CA 0.881 54.599 54.000 -0.470 0.000 0.865 224 D CB 0.415 40.695 40.800 -0.867 0.000 0.939 224 D HN 0.596 nan 8.370 nan 0.000 0.510 225 G N -0.792 107.345 108.800 -1.105 0.000 2.677 225 G HA2 0.469 4.481 3.960 0.087 0.000 0.291 225 G HA3 0.469 4.481 3.960 0.087 0.000 0.291 225 G C -2.062 171.974 174.900 -1.440 0.000 1.435 225 G CA -0.730 43.388 45.100 -1.638 0.000 0.826 225 G HN -0.064 nan 8.290 nan 0.000 0.491 226 Y N 0.177 120.121 120.300 -0.594 0.000 2.329 226 Y HA 0.649 5.251 4.550 0.087 0.000 0.328 226 Y C 0.587 176.410 175.900 -0.128 0.000 0.992 226 Y CA -0.554 57.388 58.100 -0.264 0.000 1.151 226 Y CB 2.200 40.579 38.460 -0.135 0.000 1.150 226 Y HN 0.815 nan 8.280 nan 0.000 0.450 227 A N 2.400 125.222 122.820 0.003 0.000 2.293 227 A HA 0.713 5.085 4.320 0.087 0.000 0.302 227 A C -0.789 176.730 177.584 -0.108 0.000 1.119 227 A CA -0.639 51.365 52.037 -0.055 0.000 0.823 227 A CB 0.625 19.526 19.000 -0.166 0.000 1.097 227 A HN 0.527 nan 8.150 nan 0.000 0.491 228 V N 2.565 122.381 119.914 -0.163 0.000 2.304 228 V HA 0.488 4.660 4.120 0.087 0.000 0.269 228 V C 1.005 176.988 176.094 -0.185 0.000 1.036 228 V CA 0.090 62.304 62.300 -0.143 0.000 0.840 228 V CB 0.516 32.264 31.823 -0.124 0.000 1.036 228 V HN 1.073 nan 8.190 nan 0.000 0.466 229 G N 2.580 111.288 108.800 -0.154 0.000 2.477 229 G HA2 0.532 4.544 3.960 0.087 0.000 0.304 229 G HA3 0.532 4.544 3.960 0.087 0.000 0.304 229 G C 0.900 175.728 174.900 -0.121 0.000 1.175 229 G CA 0.113 45.117 45.100 -0.160 0.000 0.907 229 G HN 1.511 nan 8.290 nan 0.000 0.509 230 G N -0.858 107.870 108.800 -0.120 0.000 2.148 230 G HA2 -0.241 3.771 3.960 0.087 0.000 0.254 230 G HA3 -0.241 3.771 3.960 0.087 0.000 0.254 230 G C 0.767 175.609 174.900 -0.097 0.000 0.981 230 G CA 0.521 45.574 45.100 -0.079 0.000 0.670 230 G HN 0.721 nan 8.290 nan 0.000 0.528 231 L N -0.414 120.733 121.223 -0.127 0.000 2.769 231 L HA 0.539 4.931 4.340 0.087 0.000 0.240 231 L C 1.688 178.474 176.870 -0.139 0.000 1.163 231 L CA 0.678 55.429 54.840 -0.148 0.000 0.962 231 L CB 0.533 42.516 42.059 -0.127 0.000 1.258 231 L HN 0.410 nan 8.230 nan 0.000 0.513 232 A N 0.450 123.195 122.820 -0.126 0.000 2.749 232 A HA 0.407 4.779 4.320 0.087 0.000 0.299 232 A C 0.594 178.131 177.584 -0.079 0.000 1.105 232 A CA -0.050 51.926 52.037 -0.101 0.000 0.987 232 A CB 0.049 18.992 19.000 -0.096 0.000 1.180 232 A HN 0.087 nan 8.150 nan 0.000 0.528 233 V N -4.146 115.734 119.914 -0.057 0.000 2.778 233 V HA 0.688 4.860 4.120 0.087 0.000 0.356 233 V C 0.667 176.812 176.094 0.086 0.000 1.283 233 V CA 0.249 62.575 62.300 0.042 0.000 1.247 233 V CB -0.576 31.315 31.823 0.112 0.000 1.408 233 V HN 1.240 nan 8.190 nan 0.000 0.620 234 G N 0.223 109.033 108.800 0.017 0.000 2.260 234 G HA2 -0.171 3.841 3.960 0.087 0.000 0.179 234 G HA3 -0.171 3.841 3.960 0.087 0.000 0.179 234 G C 0.026 174.903 174.900 -0.039 0.000 1.002 234 G CA -0.160 44.988 45.100 0.081 0.000 0.677 234 G HN 0.641 nan 8.290 nan 0.000 0.486 235 Q N 1.015 120.589 119.800 -0.376 0.000 2.337 235 Q HA 0.519 4.911 4.340 0.087 0.000 0.270 235 Q C 1.102 176.963 176.000 -0.232 0.000 1.002 235 Q CA 0.920 56.403 55.803 -0.534 0.000 0.888 235 Q CB 0.962 29.298 28.738 -0.671 0.000 1.222 235 Q HN 0.531 nan 8.270 nan 0.000 0.400 236 G N 0.667 109.372 108.800 -0.158 0.000 2.616 236 G HA2 -0.019 3.993 3.960 0.087 0.000 0.268 236 G HA3 -0.019 3.993 3.960 0.087 0.000 0.268 236 G C 0.265 175.042 174.900 -0.204 0.000 1.213 236 G CA -0.409 44.612 45.100 -0.131 0.000 0.926 236 G HN 0.796 nan 8.290 nan 0.000 0.523 237 Q N -0.933 118.721 119.800 -0.244 0.000 2.124 237 Q HA -0.144 4.248 4.340 0.087 0.000 0.202 237 Q C 1.641 177.334 176.000 -0.511 0.000 0.977 237 Q CA 1.816 57.336 55.803 -0.472 0.000 0.850 237 Q CB -0.050 28.373 28.738 -0.526 0.000 0.901 237 Q HN 0.613 nan 8.270 nan 0.000 0.429 238 D N 0.224 120.460 120.400 -0.273 0.000 2.117 238 D HA -0.183 4.509 4.640 0.087 0.000 0.197 238 D C 1.720 177.972 176.300 -0.080 0.000 0.987 238 D CA 1.395 55.314 54.000 -0.135 0.000 0.829 238 D CB -0.121 40.641 40.800 -0.064 0.000 0.961 238 D HN 0.302 nan 8.370 nan 0.000 0.460 239 E N 0.273 120.407 120.200 -0.110 0.000 2.072 239 E HA -0.106 4.296 4.350 0.087 0.000 0.191 239 E C 2.052 178.574 176.600 -0.130 0.000 0.985 239 E CA 0.640 56.980 56.400 -0.100 0.000 0.801 239 E CB -0.250 29.378 29.700 -0.120 0.000 0.750 239 E HN 0.227 nan 8.360 nan 0.000 0.452 240 M N -0.690 118.810 119.600 -0.167 0.000 2.080 240 M HA -0.164 4.368 4.480 0.087 0.000 0.260 240 M C 1.397 177.718 176.300 0.035 0.000 1.068 240 M CA 1.548 56.776 55.300 -0.120 0.000 1.109 240 M CB -0.182 32.337 32.600 -0.134 0.000 1.342 240 M HN 0.130 nan 8.290 nan 0.000 0.405 241 F N 0.498 120.392 119.950 -0.094 0.000 2.134 241 F HA -0.154 4.425 4.527 0.086 0.000 0.299 241 F C 2.699 178.415 175.800 -0.141 0.000 1.097 241 F CA 1.524 59.475 58.000 -0.082 0.000 1.264 241 F CB -1.404 37.576 39.000 -0.033 0.000 1.001 241 F HN 0.301 nan 8.300 nan 0.000 0.479 242 R N 0.385 120.913 120.500 0.047 0.000 2.091 242 R HA -0.136 4.256 4.340 0.087 0.000 0.238 242 R C 2.042 178.111 176.300 -0.384 0.000 1.136 242 R CA 1.626 57.680 56.100 -0.076 0.000 0.959 242 R CB -0.368 29.924 30.300 -0.014 0.000 0.856 242 R HN 0.153 nan 8.270 nan 0.000 0.437 243 V N 1.279 120.932 119.914 -0.435 0.000 2.453 243 V HA -0.197 3.975 4.120 0.087 0.000 0.247 243 V C 2.358 177.976 176.094 -0.793 0.000 1.048 243 V CA 1.391 63.175 62.300 -0.861 0.000 1.049 243 V CB -0.337 31.247 31.823 -0.399 0.000 0.672 243 V HN 0.330 nan 8.190 nan 0.000 0.457 244 L N -0.186 120.822 121.223 -0.358 0.000 2.083 244 L HA -0.193 4.199 4.340 0.087 0.000 0.209 244 L C 2.400 179.128 176.870 -0.237 0.000 1.083 244 L CA 1.450 56.153 54.840 -0.229 0.000 0.752 244 L CB -0.817 41.196 42.059 -0.077 0.000 0.899 244 L HN 0.341 nan 8.230 nan 0.000 0.433 245 D N 0.430 120.683 120.400 -0.246 0.000 2.133 245 D HA -0.223 4.469 4.640 0.087 0.000 0.195 245 D C 1.881 178.141 176.300 -0.068 0.000 0.997 245 D CA 1.786 55.705 54.000 -0.134 0.000 0.840 245 D CB -0.167 40.587 40.800 -0.077 0.000 0.947 245 D HN 0.498 nan 8.370 nan 0.000 0.452 246 F N -0.590 119.357 119.950 -0.005 0.000 2.656 246 F HA 0.348 4.928 4.527 0.087 0.000 0.291 246 F C 2.145 177.926 175.800 -0.032 0.000 1.122 246 F CA -0.088 57.904 58.000 -0.013 0.000 1.427 246 F CB -0.543 38.455 39.000 -0.002 0.000 1.125 246 F HN -0.244 nan 8.300 nan 0.000 0.583 247 S N 0.997 116.696 115.700 -0.001 0.000 2.388 247 S HA -0.033 4.489 4.470 0.087 0.000 0.223 247 S C 2.163 176.729 174.600 -0.057 0.000 1.034 247 S CA 1.058 59.291 58.200 0.055 0.000 0.963 247 S CB -0.463 62.716 63.200 -0.035 0.000 0.827 247 S HN 0.244 nan 8.310 nan 0.000 0.481 248 V N 2.799 122.643 119.914 -0.117 0.000 2.343 248 V HA -0.077 4.095 4.120 0.087 0.000 0.247 248 V C -0.940 175.030 176.094 -0.208 0.000 1.051 248 V CA 1.543 63.719 62.300 -0.207 0.000 1.036 248 V CB -1.887 29.838 31.823 -0.163 0.000 0.654 248 V HN 0.322 nan 8.190 nan 0.000 0.451 249 P HA -0.094 nan 4.420 nan 0.000 0.225 249 P C 1.681 178.940 177.300 -0.068 0.000 1.148 249 P CA 1.265 64.333 63.100 -0.054 0.000 0.779 249 P CB -0.142 31.559 31.700 0.001 0.000 0.780 250 M N -1.877 117.679 119.600 -0.074 0.000 2.476 250 M HA -0.012 4.520 4.480 0.087 0.000 0.262 250 M C 0.666 176.876 176.300 -0.149 0.000 1.079 250 M CA 0.817 56.072 55.300 -0.075 0.000 1.104 250 M CB -0.446 32.133 32.600 -0.035 0.000 1.409 250 M HN -0.088 nan 8.290 nan 0.000 0.467 251 L N 0.378 121.458 121.223 -0.238 0.000 2.399 251 L HA 0.310 4.702 4.340 0.087 0.000 0.266 251 L C -2.085 174.623 176.870 -0.270 0.000 1.114 251 L CA -2.264 52.358 54.840 -0.365 0.000 0.804 251 L CB -0.245 41.524 42.059 -0.482 0.000 1.146 251 L HN -0.242 nan 8.230 nan 0.000 0.451 252 P HA -0.051 nan 4.420 nan 0.000 0.262 252 P C -0.103 177.272 177.300 0.125 0.000 1.182 252 P CA 0.239 63.266 63.100 -0.122 0.000 0.761 252 P CB 0.553 32.144 31.700 -0.180 0.000 0.795 253 D N 2.609 123.083 120.400 0.124 0.000 2.144 253 D HA -0.189 4.503 4.640 0.087 0.000 0.199 253 D C 1.020 177.427 176.300 0.177 0.000 0.984 253 D CA 1.246 55.359 54.000 0.190 0.000 0.834 253 D CB -0.048 40.817 40.800 0.108 0.000 0.955 253 D HN 0.391 nan 8.370 nan 0.000 0.465 254 D N -0.829 119.668 120.400 0.161 0.000 2.319 254 D HA -0.012 4.680 4.640 0.087 0.000 0.230 254 D C -0.081 176.424 176.300 0.343 0.000 1.094 254 D CA 0.155 54.268 54.000 0.189 0.000 0.856 254 D CB 0.039 40.915 40.800 0.127 0.000 0.915 254 D HN 0.018 nan 8.370 nan 0.000 0.517 255 K N 0.628 121.203 120.400 0.291 0.000 2.340 255 K HA 0.485 4.857 4.320 0.087 0.000 0.244 255 K C -2.811 173.655 176.600 -0.223 0.000 0.973 255 K CA -2.381 54.033 56.287 0.212 0.000 0.828 255 K CB 1.397 34.067 32.500 0.284 0.000 1.226 255 K HN -0.112 nan 8.250 nan 0.000 0.437 256 P HA 0.089 nan 4.420 nan 0.000 0.269 256 P C -0.823 176.299 177.300 -0.297 0.000 1.209 256 P CA 0.139 62.741 63.100 -0.831 0.000 0.776 256 P CB 0.328 31.623 31.700 -0.675 0.000 0.876 257 H N 1.669 120.647 119.070 -0.153 0.000 2.587 257 H HA 0.286 4.894 4.556 0.087 0.000 0.325 257 H C -0.940 174.372 175.328 -0.027 0.000 1.012 257 H CA -0.382 55.629 56.048 -0.063 0.000 1.213 257 H CB 0.370 30.102 29.762 -0.050 0.000 1.431 257 H HN 0.376 nan 8.280 nan 0.000 0.492 258 Y N 4.447 124.738 120.300 -0.015 0.000 2.345 258 Y HA 0.318 4.921 4.550 0.087 0.000 0.331 258 Y C -1.380 174.446 175.900 -0.124 0.000 0.959 258 Y CA -1.643 56.411 58.100 -0.077 0.000 1.204 258 Y CB 0.680 39.196 38.460 0.093 0.000 1.135 258 Y HN 0.478 nan 8.280 nan 0.000 0.477 259 L N 7.764 128.879 121.223 -0.181 0.000 2.268 259 L HA 0.436 4.828 4.340 0.087 0.000 0.289 259 L C -0.601 176.104 176.870 -0.276 0.000 1.064 259 L CA -0.213 54.480 54.840 -0.245 0.000 0.824 259 L CB 0.170 42.147 42.059 -0.136 0.000 1.202 259 L HN 0.717 nan 8.230 nan 0.000 0.433 260 M N 5.065 124.347 119.600 -0.530 0.000 2.219 260 M HA 0.275 4.807 4.480 0.087 0.000 0.353 260 M C 1.385 177.582 176.300 -0.171 0.000 1.304 260 M CA 0.882 55.890 55.300 -0.488 0.000 1.115 260 M CB 0.478 32.753 32.600 -0.542 0.000 1.664 260 M HN 0.867 nan 8.290 nan 0.000 0.459 261 G N 2.314 111.086 108.800 -0.047 0.000 2.148 261 G HA2 -0.180 3.832 3.960 0.087 0.000 0.254 261 G HA3 -0.180 3.832 3.960 0.087 0.000 0.254 261 G C -0.262 174.685 174.900 0.079 0.000 0.981 261 G CA -0.140 44.949 45.100 -0.017 0.000 0.670 261 G HN 0.582 nan 8.290 nan 0.000 0.528 262 V N -0.099 119.931 119.914 0.193 0.000 2.555 262 V HA 0.946 5.118 4.120 0.087 0.000 0.302 262 V C 0.779 177.116 176.094 0.406 0.000 1.038 262 V CA 0.550 63.009 62.300 0.266 0.000 0.887 262 V CB 1.385 33.386 31.823 0.296 0.000 0.991 262 V HN 1.421 nan 8.190 nan 0.000 0.434 263 G N 3.938 112.919 108.800 0.300 0.000 2.392 263 G HA2 0.246 4.257 3.960 0.087 0.000 0.260 263 G HA3 0.246 4.257 3.960 0.087 0.000 0.260 263 G C -1.173 173.807 174.900 0.134 0.000 1.226 263 G CA -0.923 44.287 45.100 0.185 0.000 0.913 263 G HN 0.512 nan 8.290 nan 0.000 0.483 264 K N 1.105 121.557 120.400 0.088 0.000 2.276 264 K HA 0.227 4.599 4.320 0.087 0.000 0.259 264 K C -1.624 174.873 176.600 -0.171 0.000 1.001 264 K CA -1.002 55.308 56.287 0.039 0.000 0.927 264 K CB 1.256 33.845 32.500 0.149 0.000 0.969 264 K HN 0.009 nan 8.250 nan 0.000 0.490 265 P HA -0.267 nan 4.420 nan 0.000 0.216 265 P C 0.591 177.675 177.300 -0.360 0.000 1.157 265 P CA 1.613 64.368 63.100 -0.575 0.000 0.880 265 P CB 0.072 31.450 31.700 -0.538 0.000 0.791 266 D N -1.419 118.918 120.400 -0.104 0.000 2.224 266 D HA -0.149 4.543 4.640 0.087 0.000 0.205 266 D C 1.168 177.602 176.300 0.224 0.000 0.965 266 D CA 0.951 55.059 54.000 0.180 0.000 0.852 266 D CB -0.950 40.095 40.800 0.408 0.000 0.947 266 D HN 0.151 nan 8.370 nan 0.000 0.494 267 D N 1.078 121.566 120.400 0.146 0.000 2.117 267 D HA -0.054 4.638 4.640 0.087 0.000 0.198 267 D C 2.396 178.820 176.300 0.205 0.000 0.982 267 D CA 0.457 54.599 54.000 0.236 0.000 0.828 267 D CB -0.091 40.785 40.800 0.128 0.000 0.967 267 D HN 0.339 nan 8.370 nan 0.000 0.464 268 I N 0.565 121.067 120.570 -0.113 0.000 2.202 268 I HA -0.221 4.001 4.170 0.087 0.000 0.242 268 I C 2.453 178.452 176.117 -0.196 0.000 1.091 268 I CA 0.579 61.599 61.300 -0.466 0.000 1.368 268 I CB -0.134 37.363 38.000 -0.839 0.000 1.058 268 I HN -0.124 nan 8.210 nan 0.000 0.410 269 V N 1.058 120.886 119.914 -0.142 0.000 2.287 269 V HA -0.262 3.909 4.120 0.087 0.000 0.248 269 V C 2.563 178.738 176.094 0.134 0.000 1.053 269 V CA 2.327 64.643 62.300 0.027 0.000 1.027 269 V CB -1.454 30.300 31.823 -0.115 0.000 0.646 269 V HN 0.593 nan 8.190 nan 0.000 0.447 270 G N -0.806 108.046 108.800 0.088 0.000 2.422 270 G HA2 -0.140 3.871 3.960 0.087 0.000 0.218 270 G HA3 -0.140 3.871 3.960 0.087 0.000 0.218 270 G C 1.731 176.443 174.900 -0.313 0.000 1.140 270 G CA 0.947 45.892 45.100 -0.258 0.000 0.775 270 G HN 0.617 nan 8.290 nan 0.000 0.545 271 A N 0.196 123.043 122.820 0.045 0.000 1.930 271 A HA 0.116 4.488 4.320 0.087 0.000 0.217 271 A C 2.564 180.288 177.584 0.233 0.000 1.175 271 A CA 1.642 53.797 52.037 0.197 0.000 0.627 271 A CB -0.503 18.811 19.000 0.522 0.000 0.815 271 A HN 0.232 nan 8.150 nan 0.000 0.443 272 V N 0.321 120.426 119.914 0.318 0.000 2.427 272 V HA -0.256 3.916 4.120 0.087 0.000 0.248 272 V C 2.251 178.473 176.094 0.214 0.000 1.051 272 V CA 2.145 64.591 62.300 0.242 0.000 1.048 272 V CB -0.886 31.020 31.823 0.138 0.000 0.666 272 V HN 0.642 nan 8.190 nan 0.000 0.456 273 E N -0.093 120.290 120.200 0.304 0.000 2.267 273 E HA -0.200 4.202 4.350 0.087 0.000 0.197 273 E C 1.996 178.652 176.600 0.092 0.000 0.998 273 E CA 0.865 57.426 56.400 0.267 0.000 0.830 273 E CB -0.112 29.641 29.700 0.088 0.000 0.751 273 E HN 0.545 nan 8.360 nan 0.000 0.491 274 R N -0.995 119.524 120.500 0.031 0.000 2.432 274 R HA 0.143 4.535 4.340 0.087 0.000 0.260 274 R C 0.717 177.043 176.300 0.042 0.000 0.935 274 R CA 0.436 56.533 56.100 -0.005 0.000 1.080 274 R CB 1.150 31.396 30.300 -0.090 0.000 1.155 274 R HN 0.192 nan 8.270 nan 0.000 0.531 275 G N 0.773 109.630 108.800 0.094 0.000 2.148 275 G HA2 -0.171 3.841 3.960 0.087 0.000 0.203 275 G HA3 -0.171 3.841 3.960 0.087 0.000 0.203 275 G C -0.013 175.008 174.900 0.203 0.000 0.993 275 G CA -0.681 44.508 45.100 0.149 0.000 0.661 275 G HN 0.071 nan 8.290 nan 0.000 0.518 276 I N 1.535 122.177 120.570 0.121 0.000 2.474 276 I HA 0.309 4.530 4.170 0.087 0.000 0.287 276 I C 0.522 176.630 176.117 -0.015 0.000 1.048 276 I CA -0.225 61.089 61.300 0.023 0.000 1.383 276 I CB 1.195 39.122 38.000 -0.121 0.000 1.412 276 I HN 0.040 nan 8.210 nan 0.000 0.531 277 D N 4.939 125.288 120.400 -0.085 0.000 2.423 277 D HA 0.201 4.893 4.640 0.087 0.000 0.212 277 D C 0.291 176.541 176.300 -0.083 0.000 1.060 277 D CA 0.790 54.760 54.000 -0.051 0.000 0.872 277 D CB 1.017 41.761 40.800 -0.094 0.000 1.012 277 D HN 0.407 nan 8.370 nan 0.000 0.503 278 M N 0.054 119.491 119.600 -0.270 0.000 2.484 278 M HA 0.425 4.957 4.480 0.087 0.000 0.289 278 M C -1.590 174.481 176.300 -0.383 0.000 1.206 278 M CA -0.562 54.627 55.300 -0.185 0.000 0.892 278 M CB 3.061 35.564 32.600 -0.162 0.000 1.712 278 M HN -0.306 nan 8.290 nan 0.000 0.462 279 F N 0.340 120.380 119.950 0.150 0.000 2.613 279 F HA 0.609 5.187 4.527 0.086 0.000 0.310 279 F C -0.726 175.049 175.800 -0.041 0.000 1.085 279 F CA -0.749 57.380 58.000 0.215 0.000 0.945 279 F CB 1.933 41.137 39.000 0.340 0.000 1.298 279 F HN 0.547 nan 8.300 nan 0.000 0.455 280 D N 0.415 120.949 120.400 0.223 0.000 2.756 280 D HA 0.562 5.254 4.640 0.087 0.000 0.226 280 D C -1.739 174.627 176.300 0.110 0.000 1.186 280 D CA -0.381 53.533 54.000 -0.144 0.000 0.845 280 D CB 2.169 42.919 40.800 -0.082 0.000 1.610 280 D HN 0.686 nan 8.370 nan 0.000 0.465 281 C N 1.469 120.833 119.300 0.107 0.000 3.181 281 C HA 0.326 4.838 4.460 0.087 0.000 0.362 281 C C 1.039 176.108 174.990 0.133 0.000 1.125 281 C CA -0.373 58.768 59.018 0.204 0.000 1.265 281 C CB 1.037 29.002 27.740 0.376 0.000 1.632 281 C HN 0.601 nan 8.230 nan 0.000 0.525 282 V N 3.183 123.137 119.914 0.066 0.000 3.461 282 V HA 0.083 4.255 4.120 0.087 0.000 0.267 282 V C 1.590 177.702 176.094 0.030 0.000 1.186 282 V CA 1.310 63.632 62.300 0.035 0.000 1.154 282 V CB -0.768 31.070 31.823 0.024 0.000 0.802 282 V HN 0.818 nan 8.190 nan 0.000 0.474 283 L N 1.976 123.225 121.223 0.043 0.000 2.012 283 L HA 0.020 4.412 4.340 0.087 0.000 0.210 283 L C 0.213 177.107 176.870 0.041 0.000 1.073 283 L CA 2.709 57.591 54.840 0.071 0.000 0.748 283 L CB -1.517 40.618 42.059 0.127 0.000 0.891 283 L HN 0.303 nan 8.230 nan 0.000 0.431 284 P HA -0.131 nan 4.420 nan 0.000 0.217 284 P C 1.469 178.753 177.300 -0.027 0.000 1.150 284 P CA 2.324 65.321 63.100 -0.172 0.000 0.832 284 P CB -0.389 30.894 31.700 -0.694 0.000 0.787 285 T N -1.864 112.665 114.554 -0.041 0.000 2.735 285 T HA -0.052 4.350 4.350 0.087 0.000 0.256 285 T C 2.128 176.826 174.700 -0.003 0.000 1.042 285 T CA 0.636 62.725 62.100 -0.018 0.000 1.147 285 T CB -0.829 68.024 68.868 -0.025 0.000 0.865 285 T HN -0.001 nan 8.240 nan 0.000 0.421 286 R N 1.492 121.995 120.500 0.005 0.000 2.083 286 R HA -0.114 4.278 4.340 0.087 0.000 0.237 286 R C 2.774 179.080 176.300 0.011 0.000 1.137 286 R CA 2.027 58.133 56.100 0.009 0.000 0.951 286 R CB -0.521 29.791 30.300 0.020 0.000 0.851 286 R HN 0.588 nan 8.270 nan 0.000 0.434 287 S N -0.960 114.763 115.700 0.038 0.000 2.489 287 S HA 0.019 4.541 4.470 0.087 0.000 0.228 287 S C 2.009 176.594 174.600 -0.024 0.000 0.995 287 S CA 0.613 58.821 58.200 0.014 0.000 0.934 287 S CB -0.010 63.217 63.200 0.044 0.000 0.771 287 S HN 0.509 nan 8.310 nan 0.000 0.522 288 G N 2.365 111.166 108.800 0.002 0.000 2.446 288 G HA2 -0.185 3.827 3.960 0.087 0.000 0.217 288 G HA3 -0.185 3.827 3.960 0.087 0.000 0.217 288 G C 1.707 176.580 174.900 -0.046 0.000 1.168 288 G CA 0.527 45.616 45.100 -0.019 0.000 0.771 288 G HN 0.564 nan 8.290 nan 0.000 0.551 289 R N 0.061 120.538 120.500 -0.038 0.000 2.152 289 R HA -0.018 4.374 4.340 0.087 0.000 0.232 289 R C 2.113 178.376 176.300 -0.061 0.000 1.117 289 R CA 0.977 57.046 56.100 -0.052 0.000 0.981 289 R CB -0.355 29.919 30.300 -0.042 0.000 0.870 289 R HN 0.399 nan 8.270 nan 0.000 0.451 290 N N -0.349 118.319 118.700 -0.054 0.000 2.412 290 N HA -0.067 4.725 4.740 0.087 0.000 0.184 290 N C 0.602 176.067 175.510 -0.076 0.000 1.101 290 N CA 0.728 53.744 53.050 -0.057 0.000 0.881 290 N CB 0.557 39.020 38.487 -0.041 0.000 0.969 290 N HN 0.350 nan 8.380 nan 0.000 0.459 291 G N 1.067 109.811 108.800 -0.093 0.000 2.184 291 G HA2 -0.239 3.773 3.960 0.087 0.000 0.206 291 G HA3 -0.239 3.773 3.960 0.087 0.000 0.206 291 G C -0.142 174.672 174.900 -0.143 0.000 0.995 291 G CA -0.145 44.888 45.100 -0.112 0.000 0.651 291 G HN 0.501 nan 8.290 nan 0.000 0.511 292 Q N 0.583 120.283 119.800 -0.168 0.000 2.274 292 Q HA 0.706 5.098 4.340 0.087 0.000 0.256 292 Q C 0.002 175.783 176.000 -0.365 0.000 0.927 292 Q CA 0.100 55.737 55.803 -0.277 0.000 0.939 292 Q CB 1.083 29.639 28.738 -0.305 0.000 1.201 292 Q HN 0.871 nan 8.270 nan 0.000 0.426 293 A N 4.385 126.957 122.820 -0.413 0.000 2.318 293 A HA 0.599 4.971 4.320 0.087 0.000 0.324 293 A C -1.278 175.982 177.584 -0.539 0.000 1.170 293 A CA -0.616 51.217 52.037 -0.340 0.000 0.810 293 A CB 0.495 19.328 19.000 -0.278 0.000 1.198 293 A HN 0.747 nan 8.150 nan 0.000 0.484 294 F N 1.663 121.479 119.950 -0.224 0.000 2.412 294 F HA 0.519 5.096 4.527 0.083 0.000 0.348 294 F C 1.342 176.614 175.800 -0.880 0.000 1.102 294 F CA 0.590 58.233 58.000 -0.595 0.000 1.196 294 F CB 1.789 40.307 39.000 -0.804 0.000 1.144 294 F HN 0.644 nan 8.300 nan 0.000 0.541 295 T N -1.727 112.447 114.554 -0.633 0.000 2.883 295 T HA 0.262 4.664 4.350 0.087 0.000 0.296 295 T C 0.177 174.794 174.700 -0.138 0.000 1.117 295 T CA -0.914 60.944 62.100 -0.402 0.000 1.006 295 T CB 0.841 69.620 68.868 -0.149 0.000 1.191 295 T HN 0.604 nan 8.240 nan 0.000 0.508 296 W N 0.316 121.849 121.300 0.389 0.000 2.525 296 W HA 0.103 4.815 4.660 0.086 0.000 0.259 296 W C 1.151 177.764 176.519 0.157 0.000 1.253 296 W CA 0.138 57.739 57.345 0.427 0.000 1.262 296 W CB 0.071 29.731 29.460 0.334 0.000 1.122 296 W HN 0.668 nan 8.180 nan 0.000 0.607 297 D N -0.255 120.248 120.400 0.172 0.000 2.336 297 D HA 0.261 4.953 4.640 0.087 0.000 0.228 297 D C 1.122 177.245 176.300 -0.295 0.000 1.120 297 D CA 0.957 54.935 54.000 -0.036 0.000 0.839 297 D CB 0.070 40.873 40.800 0.004 0.000 0.932 297 D HN 0.125 nan 8.370 nan 0.000 0.509 298 G N 2.258 110.713 108.800 -0.575 0.000 2.603 298 G HA2 -0.144 3.868 3.960 0.087 0.000 0.686 298 G HA3 -0.144 3.868 3.960 0.087 0.000 0.686 298 G C -3.042 171.538 174.900 -0.534 0.000 1.286 298 G CA -1.150 43.340 45.100 -1.016 0.000 0.871 298 G HN -0.121 nan 8.290 nan 0.000 0.568 299 P HA 0.566 nan 4.420 nan 0.000 0.274 299 P C 0.086 177.214 177.300 -0.286 0.000 1.231 299 P CA -0.159 62.704 63.100 -0.395 0.000 0.790 299 P CB 0.947 32.422 31.700 -0.375 0.000 0.951 300 I N -1.220 119.167 120.570 -0.304 0.000 2.785 300 I HA 0.530 4.752 4.170 0.087 0.000 0.302 300 I C -0.589 175.417 176.117 -0.186 0.000 1.069 300 I CA -1.147 60.046 61.300 -0.178 0.000 1.045 300 I CB 2.239 40.115 38.000 -0.206 0.000 1.236 300 I HN 0.001 nan 8.210 nan 0.000 0.429 301 N N 4.220 122.908 118.700 -0.020 0.000 2.589 301 N HA 0.242 5.034 4.740 0.087 0.000 0.232 301 N C 0.555 176.104 175.510 0.066 0.000 1.015 301 N CA -0.353 52.692 53.050 -0.009 0.000 0.931 301 N CB 1.830 40.337 38.487 0.033 0.000 1.150 301 N HN 0.732 nan 8.380 nan 0.000 0.512 302 I N 2.371 122.873 120.570 -0.112 0.000 2.700 302 I HA -0.124 4.098 4.170 0.087 0.000 0.261 302 I C 1.882 178.124 176.117 0.209 0.000 1.219 302 I CA 1.102 62.324 61.300 -0.129 0.000 1.463 302 I CB 0.088 37.953 38.000 -0.226 0.000 1.092 302 I HN 0.317 nan 8.210 nan 0.000 0.452 303 R N 0.243 120.812 120.500 0.114 0.000 2.235 303 R HA -0.057 4.335 4.340 0.087 0.000 0.213 303 R C 1.015 177.472 176.300 0.262 0.000 1.059 303 R CA 0.059 56.198 56.100 0.065 0.000 0.997 303 R CB -0.591 29.691 30.300 -0.030 0.000 0.884 303 R HN 0.390 nan 8.270 nan 0.000 0.462 304 N N 1.070 119.969 118.700 0.331 0.000 2.412 304 N HA -0.078 4.714 4.740 0.087 0.000 0.254 304 N C 0.778 176.417 175.510 0.215 0.000 1.232 304 N CA 0.379 53.557 53.050 0.215 0.000 0.880 304 N CB 1.117 39.672 38.487 0.114 0.000 1.076 304 N HN 0.100 nan 8.380 nan 0.000 0.458 305 A N 4.888 127.769 122.820 0.103 0.000 2.024 305 A HA -0.215 4.157 4.320 0.087 0.000 0.220 305 A C 2.003 179.477 177.584 -0.182 0.000 1.164 305 A CA 1.599 53.653 52.037 0.029 0.000 0.643 305 A CB -0.396 18.611 19.000 0.012 0.000 0.806 305 A HN 0.914 nan 8.150 nan 0.000 0.451 306 R N -1.821 118.486 120.500 -0.320 0.000 2.293 306 R HA -0.048 4.344 4.340 0.087 0.000 0.219 306 R C 0.625 176.573 176.300 -0.586 0.000 1.091 306 R CA 1.491 57.302 56.100 -0.483 0.000 1.004 306 R CB -0.525 29.397 30.300 -0.631 0.000 0.865 306 R HN 0.414 nan 8.270 nan 0.000 0.469 307 F N 1.506 121.334 119.950 -0.204 0.000 2.727 307 F HA 0.176 4.757 4.527 0.090 0.000 0.302 307 F C 2.231 177.752 175.800 -0.466 0.000 1.097 307 F CA 0.189 58.040 58.000 -0.249 0.000 1.330 307 F CB 0.391 39.314 39.000 -0.129 0.000 1.084 307 F HN 0.122 nan 8.300 nan 0.000 0.578 308 S N -0.061 115.315 115.700 -0.540 0.000 2.419 308 S HA -0.149 4.373 4.470 0.087 0.000 0.233 308 S C 1.135 175.651 174.600 -0.139 0.000 1.016 308 S CA 1.299 59.187 58.200 -0.520 0.000 0.974 308 S CB -0.323 62.700 63.200 -0.295 0.000 0.786 308 S HN 0.545 nan 8.310 nan 0.000 0.492 309 E N 0.602 120.750 120.200 -0.087 0.000 2.812 309 E HA 0.197 4.599 4.350 0.087 0.000 0.211 309 E C -1.143 175.461 176.600 0.007 0.000 0.986 309 E CA -0.258 56.131 56.400 -0.019 0.000 1.119 309 E CB 0.436 30.122 29.700 -0.023 0.000 1.046 309 E HN 0.338 nan 8.360 nan 0.000 0.474 310 D N 1.237 121.657 120.400 0.032 0.000 2.339 310 D HA 0.100 4.791 4.640 0.087 0.000 0.241 310 D C 0.667 177.014 176.300 0.079 0.000 1.183 310 D CA -0.128 53.915 54.000 0.072 0.000 0.859 310 D CB 1.001 41.900 40.800 0.165 0.000 1.067 310 D HN 0.166 nan 8.370 nan 0.000 0.484 311 L N 3.049 124.308 121.223 0.058 0.000 2.591 311 L HA 0.085 4.477 4.340 0.087 0.000 0.228 311 L C 1.238 178.141 176.870 0.055 0.000 1.133 311 L CA 0.179 55.053 54.840 0.058 0.000 0.880 311 L CB -0.060 42.022 42.059 0.038 0.000 1.033 311 L HN 0.144 nan 8.230 nan 0.000 0.450 312 K N 1.297 121.731 120.400 0.056 0.000 2.276 312 K HA 0.156 4.528 4.320 0.087 0.000 0.259 312 K C -2.134 174.490 176.600 0.039 0.000 1.001 312 K CA -1.658 54.656 56.287 0.046 0.000 0.927 312 K CB 0.041 32.570 32.500 0.049 0.000 0.969 312 K HN -0.162 nan 8.250 nan 0.000 0.490 313 P HA -0.022 nan 4.420 nan 0.000 0.273 313 P C 0.723 177.989 177.300 -0.057 0.000 1.250 313 P CA -0.045 63.064 63.100 0.014 0.000 0.793 313 P CB 0.508 32.226 31.700 0.030 0.000 1.011 314 L N -1.072 120.058 121.223 -0.154 0.000 2.043 314 L HA -0.120 4.272 4.340 0.087 0.000 0.212 314 L C 1.429 178.161 176.870 -0.231 0.000 1.075 314 L CA 1.738 56.387 54.840 -0.320 0.000 0.752 314 L CB -0.446 41.217 42.059 -0.659 0.000 0.891 314 L HN 0.506 nan 8.230 nan 0.000 0.432 315 D N -1.588 118.745 120.400 -0.111 0.000 2.879 315 D HA 0.090 4.782 4.640 0.087 0.000 0.236 315 D C 0.606 176.978 176.300 0.121 0.000 1.171 315 D CA 0.226 54.262 54.000 0.060 0.000 0.868 315 D CB 1.989 42.912 40.800 0.205 0.000 1.598 315 D HN -0.036 nan 8.370 nan 0.000 0.497 316 S N 2.430 118.215 115.700 0.141 0.000 2.481 316 S HA -0.073 4.449 4.470 0.087 0.000 0.231 316 S C 0.985 175.653 174.600 0.113 0.000 0.996 316 S CA 0.853 59.121 58.200 0.112 0.000 0.942 316 S CB 0.044 63.307 63.200 0.104 0.000 0.768 316 S HN 0.599 nan 8.310 nan 0.000 0.520 317 E N -0.456 119.854 120.200 0.183 0.000 2.485 317 E HA 0.228 4.630 4.350 0.087 0.000 0.213 317 E C 0.328 176.905 176.600 -0.038 0.000 0.923 317 E CA -0.315 56.134 56.400 0.082 0.000 1.054 317 E CB 0.578 30.347 29.700 0.115 0.000 1.077 317 E HN 0.482 nan 8.360 nan 0.000 0.509 318 C N 1.807 121.212 119.300 0.176 0.000 2.465 318 C HA -0.073 4.439 4.460 0.087 0.000 0.402 318 C C 1.239 176.236 174.990 0.011 0.000 1.448 318 C CA 0.345 59.474 59.018 0.184 0.000 1.589 318 C CB -0.472 27.504 27.740 0.394 0.000 2.535 318 C HN 0.465 nan 8.230 nan 0.000 0.600 319 H N 3.123 122.329 119.070 0.227 0.000 2.539 319 H HA 0.145 4.751 4.556 0.083 0.000 0.269 319 H C 1.336 176.757 175.328 0.153 0.000 0.980 319 H CA 0.279 56.422 56.048 0.159 0.000 1.152 319 H CB -0.059 29.778 29.762 0.126 0.000 1.407 319 H HN 0.883 nan 8.280 nan 0.000 0.564 320 C N -0.335 119.130 119.300 0.275 0.000 2.580 320 C HA 0.577 5.089 4.460 0.087 0.000 0.371 320 C C 2.251 177.374 174.990 0.222 0.000 1.308 320 C CA -0.059 59.107 59.018 0.248 0.000 2.428 320 C CB 0.541 28.444 27.740 0.272 0.000 2.529 320 C HN 0.485 nan 8.230 nan 0.000 0.657 321 A N 1.874 124.820 122.820 0.210 0.000 1.972 321 A HA -0.004 4.368 4.320 0.087 0.000 0.219 321 A C 2.047 179.783 177.584 0.254 0.000 1.169 321 A CA 2.105 54.257 52.037 0.192 0.000 0.635 321 A CB -0.858 18.263 19.000 0.203 0.000 0.810 321 A HN 1.030 nan 8.150 nan 0.000 0.446 322 V N -1.131 118.996 119.914 0.354 0.000 2.358 322 V HA -0.284 3.888 4.120 0.087 0.000 0.246 322 V C 2.488 178.787 176.094 0.342 0.000 1.047 322 V CA 1.989 64.587 62.300 0.497 0.000 1.035 322 V CB -1.056 31.000 31.823 0.387 0.000 0.658 322 V HN 0.683 nan 8.190 nan 0.000 0.452 323 C N -0.243 119.198 119.300 0.235 0.000 2.456 323 C HA -0.094 4.418 4.460 0.087 0.000 0.279 323 C C 2.756 177.799 174.990 0.088 0.000 1.427 323 C CA 0.971 60.077 59.018 0.146 0.000 1.778 323 C CB -1.046 26.787 27.740 0.154 0.000 1.842 323 C HN 0.692 nan 8.230 nan 0.000 0.531 324 Q N 0.762 120.605 119.800 0.072 0.000 2.172 324 Q HA -0.131 4.261 4.340 0.087 0.000 0.200 324 Q C 1.918 177.846 176.000 -0.119 0.000 0.964 324 Q CA 1.474 57.275 55.803 -0.002 0.000 0.855 324 Q CB 0.078 28.820 28.738 0.006 0.000 0.918 324 Q HN 0.618 nan 8.270 nan 0.000 0.444 325 K N -1.576 118.686 120.400 -0.230 0.000 2.367 325 K HA 0.135 4.507 4.320 0.087 0.000 0.198 325 K C -0.218 175.976 176.600 -0.677 0.000 1.132 325 K CA -0.015 55.880 56.287 -0.654 0.000 0.941 325 K CB 0.838 32.495 32.500 -1.404 0.000 1.052 325 K HN 0.093 nan 8.250 nan 0.000 0.507 326 W N 1.464 122.797 121.300 0.055 0.000 2.864 326 W HA 0.310 4.995 4.660 0.041 0.000 0.343 326 W C -0.000 176.565 176.519 0.078 0.000 1.109 326 W CA -0.989 56.406 57.345 0.082 0.000 1.192 326 W CB 1.472 31.053 29.460 0.201 0.000 1.426 326 W HN -0.103 nan 8.180 nan 0.000 0.529 327 S N 0.835 116.731 115.700 0.327 0.000 2.652 327 S HA 0.391 4.913 4.470 0.087 0.000 0.270 327 S C 1.046 175.764 174.600 0.196 0.000 1.243 327 S CA -0.515 57.808 58.200 0.205 0.000 0.999 327 S CB 2.036 65.335 63.200 0.165 0.000 0.973 327 S HN 0.496 nan 8.310 nan 0.000 0.544 328 R N 0.778 121.336 120.500 0.096 0.000 2.103 328 R HA -0.168 4.224 4.340 0.087 0.000 0.242 328 R C 2.577 178.953 176.300 0.127 0.000 1.142 328 R CA 1.702 57.824 56.100 0.036 0.000 0.960 328 R CB -1.132 29.163 30.300 -0.009 0.000 0.858 328 R HN 0.847 nan 8.270 nan 0.000 0.439 329 A N 0.252 123.168 122.820 0.159 0.000 1.883 329 A HA -0.241 4.131 4.320 0.087 0.000 0.217 329 A C 2.009 179.765 177.584 0.287 0.000 1.186 329 A CA 1.458 53.602 52.037 0.179 0.000 0.624 329 A CB -0.765 18.315 19.000 0.134 0.000 0.822 329 A HN 0.470 nan 8.150 nan 0.000 0.444 330 Y N 0.372 120.769 120.300 0.162 0.000 2.200 330 Y HA -0.109 4.488 4.550 0.078 0.000 0.290 330 Y C 1.970 177.966 175.900 0.159 0.000 1.137 330 Y CA 1.491 59.700 58.100 0.183 0.000 1.163 330 Y CB -0.270 38.310 38.460 0.200 0.000 0.988 330 Y HN 0.271 nan 8.280 nan 0.000 0.518 331 I N -0.796 119.790 120.570 0.027 0.000 2.439 331 I HA -0.266 3.956 4.170 0.087 0.000 0.251 331 I C 2.373 178.431 176.117 -0.098 0.000 1.139 331 I CA 1.482 62.690 61.300 -0.153 0.000 1.438 331 I CB -0.579 37.374 38.000 -0.079 0.000 1.085 331 I HN 0.270 nan 8.210 nan 0.000 0.427 332 H N 0.690 119.722 119.070 -0.063 0.000 2.289 332 H HA -0.336 4.271 4.556 0.085 0.000 0.296 332 H C 2.390 177.700 175.328 -0.029 0.000 1.091 332 H CA 2.604 58.642 56.048 -0.016 0.000 1.274 332 H CB -0.235 29.579 29.762 0.086 0.000 1.364 332 H HN 0.419 nan 8.280 nan 0.000 0.490 333 H N -0.176 118.896 119.070 0.003 0.000 2.321 333 H HA -0.098 4.509 4.556 0.085 0.000 0.300 333 H C 2.286 177.491 175.328 -0.205 0.000 1.087 333 H CA 2.120 58.120 56.048 -0.080 0.000 1.319 333 H CB -0.458 29.316 29.762 0.020 0.000 1.379 333 H HN 0.418 nan 8.280 nan 0.000 0.501 334 L N -0.135 120.768 121.223 -0.534 0.000 2.017 334 L HA -0.175 4.217 4.340 0.087 0.000 0.208 334 L C 2.423 179.047 176.870 -0.410 0.000 1.073 334 L CA 0.998 55.492 54.840 -0.576 0.000 0.745 334 L CB -0.390 41.341 42.059 -0.546 0.000 0.894 334 L HN 0.380 nan 8.230 nan 0.000 0.432 335 I N -0.174 120.202 120.570 -0.323 0.000 2.252 335 I HA -0.235 3.987 4.170 0.087 0.000 0.245 335 I C 2.638 178.603 176.117 -0.254 0.000 1.102 335 I CA 1.466 62.616 61.300 -0.250 0.000 1.385 335 I CB -0.934 36.944 38.000 -0.203 0.000 1.064 335 I HN 0.290 nan 8.210 nan 0.000 0.414 336 R N 0.681 120.992 120.500 -0.315 0.000 2.148 336 R HA -0.042 4.350 4.340 0.087 0.000 0.227 336 R C 2.091 178.255 176.300 -0.226 0.000 1.103 336 R CA 1.238 57.177 56.100 -0.268 0.000 0.983 336 R CB -0.209 29.895 30.300 -0.326 0.000 0.874 336 R HN 0.317 nan 8.270 nan 0.000 0.451 337 A N -0.012 122.625 122.820 -0.306 0.000 2.238 337 A HA 0.201 4.572 4.320 0.087 0.000 0.208 337 A C 1.390 178.855 177.584 -0.198 0.000 1.177 337 A CA 0.690 52.566 52.037 -0.267 0.000 0.804 337 A CB -0.080 18.664 19.000 -0.426 0.000 0.823 337 A HN 0.415 nan 8.150 nan 0.000 0.482 338 G N -0.514 108.171 108.800 -0.192 0.000 2.160 338 G HA2 -0.213 3.799 3.960 0.087 0.000 0.251 338 G HA3 -0.213 3.799 3.960 0.087 0.000 0.251 338 G C -0.173 174.642 174.900 -0.142 0.000 1.008 338 G CA 0.314 45.328 45.100 -0.143 0.000 0.724 338 G HN 0.480 nan 8.290 nan 0.000 0.514 339 E N -0.551 119.537 120.200 -0.186 0.000 2.313 339 E HA 0.383 4.785 4.350 0.087 0.000 0.276 339 E C 1.821 178.333 176.600 -0.147 0.000 1.031 339 E CA -0.628 55.674 56.400 -0.164 0.000 0.857 339 E CB 0.783 30.357 29.700 -0.211 0.000 1.040 339 E HN 0.271 nan 8.360 nan 0.000 0.408 340 I N 2.184 122.689 120.570 -0.109 0.000 2.264 340 I HA -0.306 3.915 4.170 0.087 0.000 0.248 340 I C 2.211 178.259 176.117 -0.116 0.000 1.111 340 I CA 0.766 62.009 61.300 -0.095 0.000 1.382 340 I CB -0.179 37.781 38.000 -0.067 0.000 1.060 340 I HN 0.410 nan 8.210 nan 0.000 0.418 341 L N 1.157 122.300 121.223 -0.134 0.000 2.191 341 L HA -0.087 4.305 4.340 0.087 0.000 0.212 341 L C 2.277 179.012 176.870 -0.224 0.000 1.103 341 L CA 1.957 56.694 54.840 -0.172 0.000 0.769 341 L CB -1.090 40.865 42.059 -0.174 0.000 0.908 341 L HN 0.183 nan 8.230 nan 0.000 0.438 342 G N -0.993 107.664 108.800 -0.237 0.000 2.421 342 G HA2 -0.278 3.734 3.960 0.087 0.000 0.216 342 G HA3 -0.278 3.734 3.960 0.087 0.000 0.216 342 G C 1.618 176.419 174.900 -0.166 0.000 1.171 342 G CA 0.812 45.768 45.100 -0.240 0.000 0.775 342 G HN 0.611 nan 8.290 nan 0.000 0.543 343 A N 0.601 123.341 122.820 -0.134 0.000 1.877 343 A HA -0.008 4.364 4.320 0.087 0.000 0.216 343 A C 2.489 180.027 177.584 -0.077 0.000 1.186 343 A CA 1.950 53.930 52.037 -0.094 0.000 0.620 343 A CB -0.393 18.559 19.000 -0.080 0.000 0.822 343 A HN 0.390 nan 8.150 nan 0.000 0.443 344 M N -0.606 118.941 119.600 -0.088 0.000 2.065 344 M HA -0.140 4.392 4.480 0.087 0.000 0.259 344 M C 2.133 178.399 176.300 -0.058 0.000 1.069 344 M CA 1.595 56.854 55.300 -0.068 0.000 1.110 344 M CB -0.526 32.024 32.600 -0.082 0.000 1.328 344 M HN 0.373 nan 8.290 nan 0.000 0.405 345 L N -0.870 120.287 121.223 -0.109 0.000 2.072 345 L HA -0.172 4.219 4.340 0.087 0.000 0.205 345 L C 2.683 179.562 176.870 0.015 0.000 1.079 345 L CA 0.690 55.487 54.840 -0.072 0.000 0.752 345 L CB -0.614 41.328 42.059 -0.195 0.000 0.906 345 L HN 0.372 nan 8.230 nan 0.000 0.436 346 M N -0.469 119.117 119.600 -0.023 0.000 2.108 346 M HA -0.165 4.367 4.480 0.087 0.000 0.261 346 M C 2.333 178.674 176.300 0.069 0.000 1.066 346 M CA 1.872 57.183 55.300 0.017 0.000 1.107 346 M CB -1.367 31.207 32.600 -0.043 0.000 1.356 346 M HN 0.245 nan 8.290 nan 0.000 0.406 347 T N -0.191 114.380 114.554 0.028 0.000 2.777 347 T HA -0.160 4.242 4.350 0.087 0.000 0.266 347 T C 1.764 176.497 174.700 0.054 0.000 1.040 347 T CA 1.541 63.658 62.100 0.029 0.000 1.141 347 T CB -0.162 68.707 68.868 0.001 0.000 0.868 347 T HN 0.478 nan 8.240 nan 0.000 0.444 348 E N 0.235 120.480 120.200 0.074 0.000 2.051 348 E HA -0.256 4.146 4.350 0.087 0.000 0.192 348 E C 2.083 178.761 176.600 0.130 0.000 0.991 348 E CA 1.389 57.850 56.400 0.102 0.000 0.799 348 E CB -0.131 29.643 29.700 0.122 0.000 0.748 348 E HN 0.679 nan 8.360 nan 0.000 0.449 349 H N 0.504 119.635 119.070 0.101 0.000 2.319 349 H HA -0.084 4.521 4.556 0.082 0.000 0.299 349 H C 1.868 177.297 175.328 0.167 0.000 1.092 349 H CA 2.349 58.475 56.048 0.131 0.000 1.302 349 H CB -0.144 29.676 29.762 0.096 0.000 1.373 349 H HN 0.127 nan 8.280 nan 0.000 0.497 350 N N 0.260 118.943 118.700 -0.029 0.000 2.166 350 N HA -0.110 4.682 4.740 0.087 0.000 0.186 350 N C 1.866 177.376 175.510 0.002 0.000 1.019 350 N CA 1.194 54.250 53.050 0.010 0.000 0.856 350 N CB -0.121 38.469 38.487 0.170 0.000 0.993 350 N HN 0.393 nan 8.380 nan 0.000 0.426 351 I N 0.917 121.478 120.570 -0.015 0.000 2.315 351 I HA -0.103 4.119 4.170 0.087 0.000 0.248 351 I C 2.158 178.308 176.117 0.055 0.000 1.117 351 I CA 0.539 61.839 61.300 0.001 0.000 1.404 351 I CB -1.304 36.718 38.000 0.035 0.000 1.071 351 I HN 0.004 nan 8.210 nan 0.000 0.419 352 A N 0.645 123.490 122.820 0.041 0.000 1.902 352 A HA -0.262 4.110 4.320 0.087 0.000 0.217 352 A C 2.304 179.905 177.584 0.028 0.000 1.181 352 A CA 1.318 53.391 52.037 0.059 0.000 0.623 352 A CB -1.072 17.983 19.000 0.091 0.000 0.818 352 A HN 0.372 nan 8.150 nan 0.000 0.443 353 F N -0.838 118.989 119.950 -0.204 0.000 2.095 353 F HA -0.224 4.352 4.527 0.082 0.000 0.298 353 F C 2.139 177.833 175.800 -0.175 0.000 1.104 353 F CA 1.960 59.817 58.000 -0.238 0.000 1.232 353 F CB -0.383 38.379 39.000 -0.397 0.000 0.987 353 F HN 0.296 nan 8.300 nan 0.000 0.475 354 Y N 0.801 120.961 120.300 -0.232 0.000 2.181 354 Y HA -0.250 4.352 4.550 0.087 0.000 0.288 354 Y C 2.616 178.337 175.900 -0.298 0.000 1.146 354 Y CA 1.746 59.590 58.100 -0.427 0.000 1.164 354 Y CB -0.824 37.211 38.460 -0.709 0.000 0.982 354 Y HN 0.143 nan 8.280 nan 0.000 0.515 355 Q N 0.034 119.839 119.800 0.008 0.000 2.119 355 Q HA -0.209 4.183 4.340 0.087 0.000 0.201 355 Q C 2.125 178.115 176.000 -0.017 0.000 0.972 355 Q CA 1.476 57.304 55.803 0.041 0.000 0.847 355 Q CB -0.488 28.308 28.738 0.096 0.000 0.903 355 Q HN 0.626 nan 8.270 nan 0.000 0.433 356 Q N 0.162 119.936 119.800 -0.044 0.000 2.119 356 Q HA -0.126 4.265 4.340 0.087 0.000 0.201 356 Q C 2.138 178.130 176.000 -0.013 0.000 0.972 356 Q CA 0.832 56.641 55.803 0.010 0.000 0.847 356 Q CB -0.148 28.656 28.738 0.111 0.000 0.903 356 Q HN 0.203 nan 8.270 nan 0.000 0.433 357 L N 0.123 121.238 121.223 -0.181 0.000 2.017 357 L HA -0.199 4.193 4.340 0.087 0.000 0.208 357 L C 2.002 178.776 176.870 -0.160 0.000 1.073 357 L CA 1.711 56.470 54.840 -0.135 0.000 0.745 357 L CB -0.323 41.446 42.059 -0.483 0.000 0.894 357 L HN 0.201 nan 8.230 nan 0.000 0.432 358 M N -0.883 118.624 119.600 -0.154 0.000 2.159 358 M HA -0.186 4.345 4.480 0.087 0.000 0.263 358 M C 2.344 178.583 176.300 -0.102 0.000 1.063 358 M CA 1.648 56.891 55.300 -0.096 0.000 1.110 358 M CB -1.497 31.108 32.600 0.008 0.000 1.374 358 M HN 0.430 nan 8.290 nan 0.000 0.411 359 Q N 0.908 120.658 119.800 -0.083 0.000 2.079 359 Q HA -0.102 4.290 4.340 0.087 0.000 0.200 359 Q C 1.878 177.775 176.000 -0.171 0.000 0.974 359 Q CA 1.762 57.511 55.803 -0.090 0.000 0.840 359 Q CB -0.080 28.631 28.738 -0.045 0.000 0.898 359 Q HN 0.471 nan 8.270 nan 0.000 0.430 360 K N -0.306 119.953 120.400 -0.235 0.000 2.097 360 K HA -0.084 4.288 4.320 0.087 0.000 0.206 360 K C 2.060 178.265 176.600 -0.658 0.000 1.049 360 K CA 1.432 57.443 56.287 -0.460 0.000 0.933 360 K CB -0.158 32.004 32.500 -0.565 0.000 0.717 360 K HN 0.271 nan 8.250 nan 0.000 0.442 361 I N 0.790 121.056 120.570 -0.507 0.000 2.202 361 I HA -0.282 3.940 4.170 0.087 0.000 0.242 361 I C 2.420 178.339 176.117 -0.330 0.000 1.091 361 I CA 1.253 62.320 61.300 -0.389 0.000 1.368 361 I CB -0.208 37.649 38.000 -0.238 0.000 1.058 361 I HN 0.136 nan 8.210 nan 0.000 0.410 362 R N 0.609 120.968 120.500 -0.235 0.000 2.083 362 R HA -0.186 4.206 4.340 0.087 0.000 0.237 362 R C 1.931 178.136 176.300 -0.158 0.000 1.137 362 R CA 1.764 57.760 56.100 -0.174 0.000 0.951 362 R CB -0.456 29.780 30.300 -0.107 0.000 0.851 362 R HN 0.372 nan 8.270 nan 0.000 0.434 363 D N 0.068 120.370 120.400 -0.164 0.000 2.144 363 D HA -0.113 4.579 4.640 0.087 0.000 0.200 363 D C 2.071 178.304 176.300 -0.112 0.000 0.978 363 D CA 1.772 55.695 54.000 -0.127 0.000 0.833 363 D CB -0.193 40.529 40.800 -0.130 0.000 0.961 363 D HN 0.230 nan 8.370 nan 0.000 0.470 364 S N 0.232 115.842 115.700 -0.149 0.000 2.387 364 S HA -0.074 4.448 4.470 0.087 0.000 0.226 364 S C 2.258 176.881 174.600 0.037 0.000 1.026 364 S CA 0.399 58.578 58.200 -0.035 0.000 0.972 364 S CB -0.562 62.641 63.200 0.006 0.000 0.814 364 S HN 0.231 nan 8.310 nan 0.000 0.477 365 I N 1.827 122.370 120.570 -0.044 0.000 2.226 365 I HA -0.134 4.088 4.170 0.087 0.000 0.245 365 I C 2.969 179.067 176.117 -0.031 0.000 1.100 365 I CA 1.351 62.624 61.300 -0.045 0.000 1.374 365 I CB -0.607 37.273 38.000 -0.201 0.000 1.057 365 I HN 0.381 nan 8.210 nan 0.000 0.413 366 S N 0.293 115.958 115.700 -0.058 0.000 2.419 366 S HA -0.190 4.332 4.470 0.087 0.000 0.235 366 S C 1.682 176.268 174.600 -0.024 0.000 1.019 366 S CA 1.481 59.654 58.200 -0.045 0.000 0.982 366 S CB -0.246 62.921 63.200 -0.054 0.000 0.789 366 S HN 0.458 nan 8.310 nan 0.000 0.490 367 E N -0.584 119.608 120.200 -0.013 0.000 2.474 367 E HA 0.245 4.647 4.350 0.087 0.000 0.195 367 E C 0.978 177.591 176.600 0.021 0.000 1.039 367 E CA 0.258 56.658 56.400 0.000 0.000 0.881 367 E CB 0.199 29.896 29.700 -0.005 0.000 0.970 367 E HN 0.554 nan 8.360 nan 0.000 0.486 368 G N 2.920 111.742 108.800 0.037 0.000 2.176 368 G HA2 -0.337 3.675 3.960 0.087 0.000 0.252 368 G HA3 -0.337 3.675 3.960 0.087 0.000 0.252 368 G C 0.559 175.504 174.900 0.076 0.000 1.024 368 G CA 0.653 45.786 45.100 0.055 0.000 0.755 368 G HN 0.418 nan 8.290 nan 0.000 0.507 369 R N -1.586 118.977 120.500 0.105 0.000 2.615 369 R HA 0.439 4.831 4.340 0.087 0.000 0.448 369 R C 1.273 177.682 176.300 0.182 0.000 1.009 369 R CA -0.118 56.048 56.100 0.110 0.000 1.111 369 R CB -0.265 30.083 30.300 0.080 0.000 1.461 369 R HN 0.262 nan 8.270 nan 0.000 0.587 370 F N 1.651 121.640 119.950 0.064 0.000 2.186 370 F HA -0.008 4.571 4.527 0.086 0.000 0.299 370 F C 2.216 178.106 175.800 0.151 0.000 1.090 370 F CA 1.538 59.607 58.000 0.115 0.000 1.307 370 F CB -0.001 39.035 39.000 0.061 0.000 1.019 370 F HN 0.156 nan 8.300 nan 0.000 0.489 371 S N -0.278 115.359 115.700 -0.104 0.000 2.368 371 S HA -0.280 4.242 4.470 0.087 0.000 0.225 371 S C 2.101 176.607 174.600 -0.156 0.000 1.030 371 S CA 1.625 59.694 58.200 -0.218 0.000 0.999 371 S CB -0.502 62.655 63.200 -0.071 0.000 0.844 371 S HN 0.585 nan 8.310 nan 0.000 0.459 372 Q N 0.182 119.957 119.800 -0.042 0.000 2.119 372 Q HA -0.052 4.340 4.340 0.087 0.000 0.201 372 Q C 1.727 177.727 176.000 0.001 0.000 0.972 372 Q CA 1.849 57.646 55.803 -0.011 0.000 0.847 372 Q CB -0.783 27.973 28.738 0.031 0.000 0.903 372 Q HN 0.653 nan 8.270 nan 0.000 0.433 373 F N 0.325 120.225 119.950 -0.082 0.000 2.095 373 F HA -0.130 4.449 4.527 0.086 0.000 0.298 373 F C 1.897 177.663 175.800 -0.056 0.000 1.104 373 F CA 1.728 59.700 58.000 -0.047 0.000 1.232 373 F CB -0.768 38.245 39.000 0.021 0.000 0.987 373 F HN 0.134 nan 8.300 nan 0.000 0.475 374 A N -0.165 122.441 122.820 -0.357 0.000 1.908 374 A HA -0.238 4.134 4.320 0.087 0.000 0.218 374 A C 2.058 179.528 177.584 -0.190 0.000 1.181 374 A CA 1.836 53.643 52.037 -0.383 0.000 0.627 374 A CB -0.893 17.797 19.000 -0.516 0.000 0.818 374 A HN 0.499 nan 8.150 nan 0.000 0.445 375 Q N 0.217 119.923 119.800 -0.155 0.000 2.050 375 Q HA -0.146 4.246 4.340 0.087 0.000 0.202 375 Q C 1.643 177.598 176.000 -0.076 0.000 0.980 375 Q CA 1.959 57.717 55.803 -0.074 0.000 0.840 375 Q CB -0.398 28.305 28.738 -0.059 0.000 0.898 375 Q HN 0.665 nan 8.270 nan 0.000 0.424 376 D N -0.783 119.544 120.400 -0.122 0.000 2.117 376 D HA -0.137 4.555 4.640 0.087 0.000 0.198 376 D C 1.595 177.804 176.300 -0.151 0.000 0.982 376 D CA 0.704 54.636 54.000 -0.112 0.000 0.828 376 D CB -0.379 40.364 40.800 -0.097 0.000 0.967 376 D HN 0.222 nan 8.370 nan 0.000 0.464 377 F N 2.025 121.713 119.950 -0.436 0.000 2.069 377 F HA -0.170 4.409 4.527 0.086 0.000 0.298 377 F C 2.302 178.016 175.800 -0.142 0.000 1.113 377 F CA 1.541 59.309 58.000 -0.386 0.000 1.214 377 F CB -0.069 38.490 39.000 -0.736 0.000 0.978 377 F HN -0.218 nan 8.300 nan 0.000 0.474 378 R N 0.212 120.580 120.500 -0.218 0.000 2.081 378 R HA -0.122 4.269 4.340 0.087 0.000 0.235 378 R C 2.476 178.785 176.300 0.014 0.000 1.131 378 R CA 1.289 57.338 56.100 -0.085 0.000 0.960 378 R CB -0.915 29.540 30.300 0.258 0.000 0.856 378 R HN 0.442 nan 8.270 nan 0.000 0.436 379 A N 0.913 123.732 122.820 -0.002 0.000 1.933 379 A HA -0.178 4.194 4.320 0.087 0.000 0.218 379 A C 2.110 179.692 177.584 -0.002 0.000 1.175 379 A CA 1.339 53.398 52.037 0.037 0.000 0.628 379 A CB -0.356 18.651 19.000 0.012 0.000 0.814 379 A HN 0.240 nan 8.150 nan 0.000 0.444 380 R N -2.563 117.889 120.500 -0.080 0.000 2.100 380 R HA -0.047 4.345 4.340 0.087 0.000 0.220 380 R C 1.998 178.232 176.300 -0.111 0.000 1.091 380 R CA 1.087 57.152 56.100 -0.058 0.000 0.986 380 R CB -0.408 29.880 30.300 -0.019 0.000 0.888 380 R HN 0.516 nan 8.270 nan 0.000 0.444 381 Y N -0.051 119.954 120.300 -0.492 0.000 2.274 381 Y HA -0.149 4.452 4.550 0.085 0.000 0.290 381 Y C 0.905 176.490 175.900 -0.523 0.000 1.145 381 Y CA 1.634 59.340 58.100 -0.656 0.000 1.203 381 Y CB 0.095 37.756 38.460 -1.331 0.000 0.984 381 Y HN 0.033 nan 8.280 nan 0.000 0.533 382 F N -0.512 119.405 119.950 -0.054 0.000 2.727 382 F HA 0.375 4.955 4.527 0.088 0.000 0.302 382 F C 1.518 177.280 175.800 -0.063 0.000 1.097 382 F CA -0.147 57.821 58.000 -0.053 0.000 1.330 382 F CB -1.053 37.948 39.000 0.003 0.000 1.084 382 F HN -0.017 nan 8.300 nan 0.000 0.578 383 A N 0.000 122.860 122.820 0.066 0.000 2.254 383 A HA 0.000 4.372 4.320 0.087 0.000 0.244 383 A CA 0.000 52.060 52.037 0.038 0.000 0.836 383 A CB 0.000 19.008 19.000 0.013 0.000 0.831 383 A HN 0.000 nan 8.150 nan 0.000 0.486