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 3p9k_1_C DATA FIRST_RESID 4 DATA SEQUENCE TAADMAASAD EDACMFALQL ASSSVLPMTL KNAIELGLLE ILVAAGGKSL DATA SEQUENCE TPTEVAAKLP SAANPEAPDM VDRILRLLAS YNVVTCLVEE GKDGRLSRSY DATA SEQUENCE GAAPVCKFLT PNEDGVSMAA LALMNQDKVL MESWYYLKDA VLDGGIPFNK DATA SEQUENCE AYGMSAFEYH GTDPRFNRVF NEGMKNHSII ITKKLLELYH GFEGLGTLVD DATA SEQUENCE VGGGVGATVA AIAAHYPTIK GVNFDLPHVI SEAPQFPGVT HVGGDMFKEV DATA SEQUENCE PSGDTILMKW ILHDWSDQHC ATLLKNCYDA LPAHGKVVLV QCILPVNPEA DATA SEQUENCE NPSSQGVFHV DMIMLAHNPG GRERYEREFQ ALARGAGFTG VKSTYIYANA DATA SEQUENCE WAIEFTK 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.701 174.700 0.003 0.000 1.109 4 T CA 0.000 62.101 62.100 0.002 0.000 1.349 4 T CB 0.000 68.870 68.868 0.002 0.000 0.612 5 A N 0.286 123.108 122.820 0.003 0.000 2.119 5 A HA 0.512 4.831 4.320 -0.001 0.000 0.216 5 A C 2.009 179.596 177.584 0.004 0.000 1.152 5 A CA 1.475 53.514 52.037 0.003 0.000 0.708 5 A CB -0.498 18.504 19.000 0.003 0.000 0.805 5 A HN 1.006 nan 8.150 nan 0.000 0.460 6 A N -1.217 121.605 122.820 0.004 0.000 2.197 6 A HA 0.373 4.692 4.320 -0.001 0.000 0.210 6 A C 1.649 179.236 177.584 0.005 0.000 1.180 6 A CA 1.293 53.333 52.037 0.005 0.000 0.846 6 A CB -0.533 18.469 19.000 0.004 0.000 0.884 6 A HN 0.526 nan 8.150 nan 0.000 0.487 7 D N -1.364 119.038 120.400 0.004 0.000 2.162 7 D HA 0.173 4.812 4.640 -0.001 0.000 0.205 7 D C 2.148 178.450 176.300 0.004 0.000 0.964 7 D CA 2.100 56.103 54.000 0.004 0.000 0.847 7 D CB -0.655 40.146 40.800 0.003 0.000 0.988 7 D HN 0.557 nan 8.370 nan 0.000 0.480 8 M N 0.650 120.252 119.600 0.004 0.000 2.132 8 M HA 0.460 4.939 4.480 -0.001 0.000 0.263 8 M C 2.874 179.177 176.300 0.005 0.000 1.065 8 M CA 2.302 57.605 55.300 0.004 0.000 1.122 8 M CB -1.505 31.097 32.600 0.003 0.000 1.365 8 M HN 0.704 nan 8.290 nan 0.000 0.411 9 A N 0.527 123.351 122.820 0.006 0.000 1.883 9 A HA 0.164 4.483 4.320 -0.001 0.000 0.217 9 A C 2.764 180.354 177.584 0.010 0.000 1.186 9 A CA 2.941 54.983 52.037 0.008 0.000 0.624 9 A CB -1.426 17.579 19.000 0.008 0.000 0.822 9 A HN 1.415 nan 8.150 nan 0.000 0.444 10 A N -0.495 122.330 122.820 0.009 0.000 1.892 10 A HA -0.160 4.159 4.320 -0.001 0.000 0.218 10 A C 2.471 180.062 177.584 0.012 0.000 1.188 10 A CA 2.415 54.458 52.037 0.010 0.000 0.631 10 A CB -1.040 17.965 19.000 0.008 0.000 0.822 10 A HN 0.489 nan 8.150 nan 0.000 0.447 11 S N -0.296 115.410 115.700 0.009 0.000 2.368 11 S HA -0.025 4.444 4.470 -0.001 0.000 0.225 11 S C 2.328 176.935 174.600 0.013 0.000 1.030 11 S CA 1.198 59.404 58.200 0.009 0.000 0.999 11 S CB -0.540 62.663 63.200 0.005 0.000 0.844 11 S HN 0.838 nan 8.310 nan 0.000 0.459 12 A N 1.688 124.515 122.820 0.012 0.000 1.908 12 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 12 A C 1.823 179.422 177.584 0.026 0.000 1.181 12 A CA 1.965 54.012 52.037 0.015 0.000 0.627 12 A CB -0.818 18.190 19.000 0.013 0.000 0.818 12 A HN 0.394 nan 8.150 nan 0.000 0.445 13 D N -0.996 119.419 120.400 0.024 0.000 2.117 13 D HA -0.127 4.513 4.640 -0.001 0.000 0.197 13 D C 1.995 178.316 176.300 0.034 0.000 0.987 13 D CA 1.438 55.456 54.000 0.029 0.000 0.829 13 D CB -0.101 40.712 40.800 0.022 0.000 0.961 13 D HN 0.683 nan 8.370 nan 0.000 0.460 14 E N 0.060 120.278 120.200 0.029 0.000 2.107 14 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 14 E C 1.154 177.780 176.600 0.044 0.000 0.982 14 E CA 0.838 57.256 56.400 0.031 0.000 0.809 14 E CB 0.197 29.911 29.700 0.022 0.000 0.756 14 E HN 0.185 nan 8.360 nan 0.000 0.459 15 D N 0.356 120.781 120.400 0.041 0.000 2.144 15 D HA -0.155 4.484 4.640 -0.001 0.000 0.199 15 D C 1.766 178.125 176.300 0.099 0.000 0.984 15 D CA 1.237 55.267 54.000 0.049 0.000 0.834 15 D CB -0.205 40.606 40.800 0.020 0.000 0.955 15 D HN 0.263 nan 8.370 nan 0.000 0.465 16 A N 0.374 123.254 122.820 0.101 0.000 1.930 16 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 16 A C 2.496 180.164 177.584 0.140 0.000 1.175 16 A CA 1.334 53.465 52.037 0.157 0.000 0.627 16 A CB -1.056 18.010 19.000 0.110 0.000 0.815 16 A HN 0.407 nan 8.150 nan 0.000 0.443 17 C N -0.622 118.729 119.300 0.084 0.000 2.446 17 C HA -0.048 4.412 4.460 -0.001 0.000 0.277 17 C C 2.791 177.819 174.990 0.063 0.000 1.275 17 C CA 1.454 60.505 59.018 0.054 0.000 1.727 17 C CB -1.227 26.534 27.740 0.036 0.000 2.010 17 C HN 0.634 nan 8.230 nan 0.000 0.486 18 M N -0.694 118.959 119.600 0.087 0.000 2.175 18 M HA -0.032 4.447 4.480 -0.001 0.000 0.264 18 M C 2.006 178.399 176.300 0.155 0.000 1.063 18 M CA 1.582 56.938 55.300 0.094 0.000 1.119 18 M CB -0.680 31.968 32.600 0.080 0.000 1.377 18 M HN 0.464 nan 8.290 nan 0.000 0.415 19 F N 1.507 121.464 119.950 0.011 0.000 2.171 19 F HA -0.076 4.450 4.527 -0.001 0.000 0.300 19 F C 2.299 178.109 175.800 0.018 0.000 1.090 19 F CA 1.218 59.228 58.000 0.017 0.000 1.293 19 F CB -0.633 38.376 39.000 0.016 0.000 1.013 19 F HN 0.038 nan 8.300 nan 0.000 0.486 20 A N 0.566 123.341 122.820 -0.075 0.000 1.930 20 A HA -0.096 4.223 4.320 -0.001 0.000 0.217 20 A C 2.377 179.889 177.584 -0.120 0.000 1.175 20 A CA 1.615 53.538 52.037 -0.189 0.000 0.627 20 A CB -1.078 17.870 19.000 -0.087 0.000 0.815 20 A HN 0.470 nan 8.150 nan 0.000 0.443 21 L N -0.865 120.337 121.223 -0.036 0.000 2.027 21 L HA -0.234 4.105 4.340 -0.001 0.000 0.206 21 L C 2.915 179.781 176.870 -0.007 0.000 1.074 21 L CA 1.818 56.650 54.840 -0.014 0.000 0.745 21 L CB -0.517 41.551 42.059 0.015 0.000 0.898 21 L HN 0.617 nan 8.230 nan 0.000 0.433 22 Q N 0.496 120.312 119.800 0.027 0.000 2.096 22 Q HA -0.227 4.112 4.340 -0.001 0.000 0.204 22 Q C 2.351 178.355 176.000 0.008 0.000 0.982 22 Q CA 1.605 57.448 55.803 0.067 0.000 0.850 22 Q CB -0.092 28.745 28.738 0.165 0.000 0.901 22 Q HN 0.508 nan 8.270 nan 0.000 0.422 23 L N 0.325 121.483 121.223 -0.109 0.000 2.046 23 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 23 L C 2.567 179.370 176.870 -0.113 0.000 1.077 23 L CA 0.995 55.733 54.840 -0.171 0.000 0.747 23 L CB -0.604 41.232 42.059 -0.372 0.000 0.896 23 L HN 0.318 nan 8.230 nan 0.000 0.432 24 A N -0.537 122.225 122.820 -0.097 0.000 2.131 24 A HA -0.148 4.171 4.320 -0.001 0.000 0.220 24 A C 1.841 179.398 177.584 -0.045 0.000 1.158 24 A CA 1.757 53.754 52.037 -0.068 0.000 0.665 24 A CB -0.392 18.576 19.000 -0.053 0.000 0.795 24 A HN 0.521 nan 8.150 nan 0.000 0.460 25 S N -1.278 114.404 115.700 -0.030 0.000 2.902 25 S HA 0.173 4.642 4.470 -0.001 0.000 0.250 25 S C 0.728 175.321 174.600 -0.013 0.000 1.046 25 S CA 0.397 58.588 58.200 -0.016 0.000 1.069 25 S CB -0.384 62.819 63.200 0.004 0.000 0.967 25 S HN 0.635 nan 8.310 nan 0.000 0.530 26 S N 1.289 116.969 115.700 -0.033 0.000 2.660 26 S HA -0.036 4.434 4.470 -0.001 0.000 0.228 26 S C 1.606 176.158 174.600 -0.080 0.000 0.966 26 S CA 0.453 58.631 58.200 -0.038 0.000 0.940 26 S CB -0.688 62.487 63.200 -0.042 0.000 0.773 26 S HN 0.738 nan 8.310 nan 0.000 0.535 27 S N 0.495 116.150 115.700 -0.075 0.000 2.527 27 S HA 0.109 4.578 4.470 -0.001 0.000 0.222 27 S C 1.560 176.120 174.600 -0.066 0.000 0.985 27 S CA 0.296 58.445 58.200 -0.085 0.000 0.921 27 S CB -0.591 62.568 63.200 -0.069 0.000 0.772 27 S HN 0.323 nan 8.310 nan 0.000 0.529 28 V N 1.977 121.861 119.914 -0.049 0.000 2.255 28 V HA -0.176 3.943 4.120 -0.001 0.000 0.247 28 V C 2.466 178.515 176.094 -0.075 0.000 1.051 28 V CA 2.023 64.301 62.300 -0.036 0.000 1.018 28 V CB -0.854 30.970 31.823 0.002 0.000 0.641 28 V HN 0.528 nan 8.190 nan 0.000 0.445 29 L N 1.763 122.894 121.223 -0.153 0.000 1.970 29 L HA -0.081 4.258 4.340 -0.001 0.000 0.212 29 L C 0.214 176.989 176.870 -0.158 0.000 1.071 29 L CA 2.644 57.328 54.840 -0.259 0.000 0.751 29 L CB -1.909 39.832 42.059 -0.531 0.000 0.889 29 L HN 0.275 nan 8.230 nan 0.000 0.432 30 P HA -0.163 nan 4.420 nan 0.000 0.217 30 P C 1.700 178.978 177.300 -0.036 0.000 1.150 30 P CA 1.579 64.636 63.100 -0.072 0.000 0.832 30 P CB -0.159 31.494 31.700 -0.079 0.000 0.787 31 M N -0.774 118.805 119.600 -0.034 0.000 2.236 31 M HA -0.007 4.472 4.480 -0.001 0.000 0.266 31 M C 2.060 178.356 176.300 -0.007 0.000 1.070 31 M CA 1.462 56.758 55.300 -0.008 0.000 1.137 31 M CB -2.259 30.340 32.600 -0.002 0.000 1.378 31 M HN -0.086 nan 8.290 nan 0.000 0.426 32 T N 1.544 116.085 114.554 -0.021 0.000 2.737 32 T HA -0.088 4.261 4.350 -0.001 0.000 0.265 32 T C 1.886 176.576 174.700 -0.015 0.000 1.038 32 T CA 1.085 63.175 62.100 -0.016 0.000 1.144 32 T CB -0.368 68.488 68.868 -0.020 0.000 0.866 32 T HN 0.236 nan 8.240 nan 0.000 0.434 33 L N 1.599 122.808 121.223 -0.024 0.000 2.046 33 L HA 0.004 4.343 4.340 -0.001 0.000 0.208 33 L C 2.338 179.212 176.870 0.007 0.000 1.077 33 L CA 1.867 56.701 54.840 -0.011 0.000 0.747 33 L CB -0.565 41.485 42.059 -0.016 0.000 0.896 33 L HN 0.090 nan 8.230 nan 0.000 0.432 34 K N -0.627 119.780 120.400 0.012 0.000 2.032 34 K HA -0.218 4.101 4.320 -0.001 0.000 0.209 34 K C 1.916 178.531 176.600 0.025 0.000 1.048 34 K CA 1.849 58.152 56.287 0.028 0.000 0.927 34 K CB -0.200 32.322 32.500 0.037 0.000 0.712 34 K HN 0.494 nan 8.250 nan 0.000 0.441 35 N N 0.311 119.022 118.700 0.017 0.000 2.244 35 N HA -0.120 4.619 4.740 -0.001 0.000 0.183 35 N C 1.680 177.195 175.510 0.008 0.000 1.016 35 N CA 1.084 54.142 53.050 0.015 0.000 0.866 35 N CB -0.067 38.427 38.487 0.011 0.000 0.980 35 N HN 0.286 nan 8.380 nan 0.000 0.430 36 A N 1.182 124.003 122.820 0.001 0.000 1.969 36 A HA -0.023 4.296 4.320 -0.001 0.000 0.218 36 A C 2.248 179.835 177.584 0.004 0.000 1.169 36 A CA 0.690 52.724 52.037 -0.006 0.000 0.635 36 A CB -0.369 18.622 19.000 -0.015 0.000 0.810 36 A HN 0.146 nan 8.150 nan 0.000 0.445 37 I N -0.585 119.994 120.570 0.014 0.000 2.193 37 I HA -0.208 3.961 4.170 -0.001 0.000 0.240 37 I C 2.431 178.560 176.117 0.021 0.000 1.084 37 I CA 1.365 62.678 61.300 0.021 0.000 1.365 37 I CB -0.416 37.602 38.000 0.031 0.000 1.064 37 I HN 0.392 nan 8.210 nan 0.000 0.410 38 E N 0.776 120.990 120.200 0.023 0.000 2.118 38 E HA -0.217 4.132 4.350 -0.001 0.000 0.195 38 E C 2.202 178.812 176.600 0.018 0.000 0.992 38 E CA 1.139 57.554 56.400 0.024 0.000 0.804 38 E CB -0.112 29.605 29.700 0.029 0.000 0.741 38 E HN 0.480 nan 8.360 nan 0.000 0.458 39 L N -0.550 120.681 121.223 0.013 0.000 2.395 39 L HA 0.029 4.368 4.340 -0.001 0.000 0.218 39 L C 1.455 178.329 176.870 0.008 0.000 1.130 39 L CA 0.562 55.407 54.840 0.009 0.000 0.826 39 L CB -0.088 41.972 42.059 0.003 0.000 0.941 39 L HN 0.343 nan 8.230 nan 0.000 0.451 40 G N -0.559 108.247 108.800 0.009 0.000 2.137 40 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.237 40 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.237 40 G C 0.832 175.735 174.900 0.005 0.000 1.002 40 G CA 0.281 45.386 45.100 0.009 0.000 0.702 40 G HN 0.255 nan 8.290 nan 0.000 0.515 41 L N -0.537 120.685 121.223 -0.001 0.000 2.017 41 L HA -0.042 4.297 4.340 -0.001 0.000 0.208 41 L C 3.055 179.923 176.870 -0.003 0.000 1.073 41 L CA 1.837 56.671 54.840 -0.009 0.000 0.745 41 L CB -0.526 41.516 42.059 -0.028 0.000 0.894 41 L HN 0.398 nan 8.230 nan 0.000 0.432 42 L N -0.562 120.663 121.223 0.002 0.000 2.093 42 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 42 L C 2.485 179.360 176.870 0.009 0.000 1.085 42 L CA 1.191 56.036 54.840 0.009 0.000 0.755 42 L CB -0.597 41.472 42.059 0.017 0.000 0.904 42 L HN 0.309 nan 8.230 nan 0.000 0.435 43 E N 0.492 120.697 120.200 0.008 0.000 2.110 43 E HA -0.200 4.149 4.350 -0.001 0.000 0.193 43 E C 2.293 178.897 176.600 0.006 0.000 0.988 43 E CA 1.111 57.514 56.400 0.005 0.000 0.804 43 E CB -0.103 29.601 29.700 0.006 0.000 0.745 43 E HN 0.515 nan 8.360 nan 0.000 0.458 44 I N 1.040 121.616 120.570 0.009 0.000 2.202 44 I HA -0.274 3.895 4.170 -0.001 0.000 0.242 44 I C 2.353 178.481 176.117 0.018 0.000 1.091 44 I CA 1.026 62.334 61.300 0.013 0.000 1.368 44 I CB -0.178 37.830 38.000 0.014 0.000 1.058 44 I HN 0.110 nan 8.210 nan 0.000 0.410 45 L N -0.228 121.008 121.223 0.022 0.000 2.093 45 L HA -0.172 4.167 4.340 -0.001 0.000 0.208 45 L C 2.551 179.434 176.870 0.021 0.000 1.085 45 L CA 0.879 55.738 54.840 0.032 0.000 0.755 45 L CB -0.567 41.518 42.059 0.043 0.000 0.904 45 L HN 0.089 nan 8.230 nan 0.000 0.435 46 V N 0.129 120.049 119.914 0.010 0.000 2.427 46 V HA -0.227 3.892 4.120 -0.001 0.000 0.248 46 V C 2.649 178.740 176.094 -0.004 0.000 1.051 46 V CA 1.713 64.011 62.300 -0.003 0.000 1.048 46 V CB -0.612 31.202 31.823 -0.014 0.000 0.666 46 V HN 0.469 nan 8.190 nan 0.000 0.456 47 A N -0.186 122.634 122.820 0.000 0.000 2.066 47 A HA 0.109 4.428 4.320 -0.001 0.000 0.218 47 A C 2.222 179.808 177.584 0.003 0.000 1.157 47 A CA 1.274 53.310 52.037 -0.000 0.000 0.670 47 A CB -0.454 18.547 19.000 0.002 0.000 0.804 47 A HN 0.547 nan 8.150 nan 0.000 0.453 48 A N -1.259 121.566 122.820 0.009 0.000 2.239 48 A HA 0.389 4.708 4.320 -0.001 0.000 0.209 48 A C 1.909 179.498 177.584 0.008 0.000 1.171 48 A CA 1.426 53.471 52.037 0.013 0.000 0.768 48 A CB -1.143 17.870 19.000 0.023 0.000 0.790 48 A HN 1.865 nan 8.150 nan 0.000 0.478 49 G N -1.071 107.731 108.800 0.003 0.000 2.595 49 G HA2 -0.172 3.787 3.960 -0.001 0.000 0.297 49 G HA3 -0.172 3.787 3.960 -0.001 0.000 0.297 49 G C 1.209 176.109 174.900 0.001 0.000 1.181 49 G CA 0.416 45.515 45.100 -0.001 0.000 0.963 49 G HN 1.415 nan 8.290 nan 0.000 0.541 50 G N 0.564 109.365 108.800 0.003 0.000 3.062 50 G HA2 0.451 4.410 3.960 -0.001 0.000 0.228 50 G HA3 0.451 4.410 3.960 -0.001 0.000 0.228 50 G C 0.625 175.530 174.900 0.008 0.000 1.094 50 G CA 1.194 46.296 45.100 0.004 0.000 0.782 50 G HN 0.715 nan 8.290 nan 0.000 0.541 51 K N 1.075 121.480 120.400 0.009 0.000 2.202 51 K HA 0.428 4.747 4.320 -0.001 0.000 0.264 51 K C -0.393 176.218 176.600 0.018 0.000 1.010 51 K CA -0.236 56.057 56.287 0.010 0.000 0.940 51 K CB 0.635 33.140 32.500 0.008 0.000 0.983 51 K HN 0.037 nan 8.250 nan 0.000 0.475 52 S N 2.527 118.235 115.700 0.013 0.000 2.578 52 S HA 0.438 4.908 4.470 -0.001 0.000 0.283 52 S C -0.482 174.135 174.600 0.028 0.000 1.195 52 S CA -0.795 57.418 58.200 0.021 0.000 1.050 52 S CB 0.643 63.838 63.200 -0.009 0.000 1.012 52 S HN 0.420 nan 8.310 nan 0.000 0.511 53 L N 2.352 123.612 121.223 0.062 0.000 2.334 53 L HA 0.533 4.872 4.340 -0.001 0.000 0.273 53 L C 0.745 177.673 176.870 0.097 0.000 1.013 53 L CA -0.900 53.982 54.840 0.069 0.000 0.816 53 L CB 1.929 44.034 42.059 0.077 0.000 1.278 53 L HN 0.667 nan 8.230 nan 0.000 0.431 54 T N -1.820 112.777 114.554 0.072 0.000 2.849 54 T HA 0.271 4.620 4.350 -0.001 0.000 0.284 54 T C -2.040 172.738 174.700 0.130 0.000 1.004 54 T CA -1.681 60.470 62.100 0.084 0.000 1.021 54 T CB 1.461 70.356 68.868 0.045 0.000 1.013 54 T HN 0.304 nan 8.240 nan 0.000 0.527 55 P HA -0.086 nan 4.420 nan 0.000 0.216 55 P C 1.683 179.028 177.300 0.074 0.000 1.153 55 P CA 1.238 64.418 63.100 0.133 0.000 0.858 55 P CB -0.248 31.536 31.700 0.139 0.000 0.789 56 T N -0.390 114.201 114.554 0.062 0.000 2.720 56 T HA -0.183 4.166 4.350 -0.001 0.000 0.268 56 T C 1.565 176.287 174.700 0.037 0.000 1.037 56 T CA 1.459 63.584 62.100 0.042 0.000 1.144 56 T CB -0.683 68.205 68.868 0.034 0.000 0.864 56 T HN 0.373 nan 8.240 nan 0.000 0.444 57 E N 0.391 120.617 120.200 0.043 0.000 2.107 57 E HA -0.054 4.296 4.350 -0.001 0.000 0.191 57 E C 2.378 179.000 176.600 0.036 0.000 0.982 57 E CA 0.768 57.190 56.400 0.036 0.000 0.809 57 E CB -0.189 29.533 29.700 0.037 0.000 0.756 57 E HN 0.280 nan 8.360 nan 0.000 0.459 58 V N 1.652 121.594 119.914 0.046 0.000 2.343 58 V HA -0.258 3.862 4.120 -0.001 0.000 0.247 58 V C 2.389 178.496 176.094 0.023 0.000 1.051 58 V CA 1.866 64.187 62.300 0.036 0.000 1.036 58 V CB -0.730 31.116 31.823 0.037 0.000 0.654 58 V HN 0.306 nan 8.190 nan 0.000 0.451 59 A N 0.081 122.916 122.820 0.024 0.000 1.933 59 A HA -0.063 4.256 4.320 -0.001 0.000 0.218 59 A C 2.387 179.981 177.584 0.016 0.000 1.175 59 A CA 1.842 53.889 52.037 0.018 0.000 0.628 59 A CB -0.701 18.310 19.000 0.020 0.000 0.814 59 A HN 0.577 nan 8.150 nan 0.000 0.444 60 A N -0.752 122.080 122.820 0.019 0.000 2.070 60 A HA -0.084 4.235 4.320 -0.001 0.000 0.220 60 A C 1.858 179.450 177.584 0.014 0.000 1.159 60 A CA 1.918 53.965 52.037 0.016 0.000 0.656 60 A CB -0.263 18.747 19.000 0.017 0.000 0.800 60 A HN 0.309 nan 8.150 nan 0.000 0.453 61 K N -0.632 119.777 120.400 0.015 0.000 2.487 61 K HA 0.301 4.620 4.320 -0.001 0.000 0.192 61 K C 0.024 176.631 176.600 0.011 0.000 1.027 61 K CA 0.223 56.517 56.287 0.013 0.000 1.054 61 K CB -0.317 32.191 32.500 0.014 0.000 0.824 61 K HN 0.541 nan 8.250 nan 0.000 0.510 62 L N -0.334 120.895 121.223 0.011 0.000 2.304 62 L HA 0.432 4.771 4.340 -0.001 0.000 0.268 62 L C -1.944 174.932 176.870 0.010 0.000 1.010 62 L CA -2.244 52.602 54.840 0.010 0.000 0.813 62 L CB 1.165 43.230 42.059 0.009 0.000 1.315 62 L HN -0.238 nan 8.230 nan 0.000 0.445 63 P HA 0.075 nan 4.420 nan 0.000 0.228 63 P C -0.105 177.200 177.300 0.010 0.000 1.764 63 P CA -0.066 63.040 63.100 0.010 0.000 0.929 63 P CB -0.005 31.701 31.700 0.010 0.000 1.675 64 S N -1.405 114.301 115.700 0.010 0.000 2.519 64 S HA 0.439 4.908 4.470 -0.001 0.000 0.245 64 S C 1.350 175.956 174.600 0.010 0.000 1.152 64 S CA -0.265 57.941 58.200 0.010 0.000 1.175 64 S CB -0.082 63.124 63.200 0.010 0.000 0.829 64 S HN 0.122 nan 8.310 nan 0.000 0.472 65 A N 1.010 123.836 122.820 0.010 0.000 2.119 65 A HA 0.526 4.845 4.320 -0.001 0.000 0.216 65 A C 2.075 179.665 177.584 0.009 0.000 1.152 65 A CA 0.770 52.812 52.037 0.010 0.000 0.708 65 A CB -0.691 18.314 19.000 0.009 0.000 0.805 65 A HN 0.960 nan 8.150 nan 0.000 0.460 66 A N -0.673 122.152 122.820 0.009 0.000 2.238 66 A HA 0.155 4.474 4.320 -0.001 0.000 0.208 66 A C 0.643 178.232 177.584 0.009 0.000 1.177 66 A CA 0.433 52.475 52.037 0.009 0.000 0.804 66 A CB -0.371 18.634 19.000 0.009 0.000 0.823 66 A HN 0.361 nan 8.150 nan 0.000 0.482 67 N N -0.590 118.116 118.700 0.010 0.000 2.609 67 N HA 0.361 5.100 4.740 -0.001 0.000 0.268 67 N C -2.646 172.870 175.510 0.011 0.000 1.106 67 N CA -1.783 51.273 53.050 0.010 0.000 0.823 67 N CB 1.535 40.028 38.487 0.010 0.000 1.263 67 N HN -0.190 nan 8.380 nan 0.000 0.533 68 P HA -0.024 nan 4.420 nan 0.000 0.222 68 P C 0.134 177.442 177.300 0.014 0.000 1.147 68 P CA 1.085 64.192 63.100 0.012 0.000 0.790 68 P CB 0.400 32.106 31.700 0.011 0.000 0.780 69 E N -0.933 119.275 120.200 0.013 0.000 2.479 69 E HA 0.126 4.475 4.350 -0.001 0.000 0.193 69 E C 1.835 178.443 176.600 0.015 0.000 1.049 69 E CA 0.096 56.505 56.400 0.014 0.000 0.870 69 E CB -0.171 29.537 29.700 0.013 0.000 0.944 69 E HN 0.153 nan 8.360 nan 0.000 0.492 70 A N 2.556 125.384 122.820 0.014 0.000 1.892 70 A HA -0.161 4.158 4.320 -0.001 0.000 0.218 70 A C -0.280 177.313 177.584 0.015 0.000 1.188 70 A CA 1.395 53.439 52.037 0.013 0.000 0.631 70 A CB -1.409 17.598 19.000 0.012 0.000 0.822 70 A HN 0.142 nan 8.150 nan 0.000 0.447 71 P HA -0.159 nan 4.420 nan 0.000 0.215 71 P C 1.002 178.322 177.300 0.033 0.000 1.157 71 P CA 1.673 64.790 63.100 0.029 0.000 0.868 71 P CB -0.094 31.625 31.700 0.032 0.000 0.788 72 D N -1.279 119.139 120.400 0.030 0.000 2.117 72 D HA -0.161 4.478 4.640 -0.001 0.000 0.197 72 D C 1.855 178.170 176.300 0.025 0.000 0.987 72 D CA 1.372 55.391 54.000 0.032 0.000 0.829 72 D CB -0.504 40.312 40.800 0.027 0.000 0.961 72 D HN 0.016 nan 8.370 nan 0.000 0.460 73 M N -0.446 119.163 119.600 0.016 0.000 2.117 73 M HA -0.119 4.360 4.480 -0.001 0.000 0.262 73 M C 2.266 178.562 176.300 -0.007 0.000 1.065 73 M CA 0.799 56.103 55.300 0.007 0.000 1.114 73 M CB -0.132 32.471 32.600 0.006 0.000 1.361 73 M HN -0.010 nan 8.290 nan 0.000 0.408 74 V N 0.690 120.599 119.914 -0.010 0.000 2.407 74 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 74 V C 2.018 178.067 176.094 -0.075 0.000 1.055 74 V CA 2.116 64.392 62.300 -0.040 0.000 1.049 74 V CB -0.726 31.084 31.823 -0.022 0.000 0.662 74 V HN 0.468 nan 8.190 nan 0.000 0.455 75 D N 0.277 120.672 120.400 -0.008 0.000 2.117 75 D HA -0.164 4.476 4.640 -0.001 0.000 0.198 75 D C 2.361 178.668 176.300 0.012 0.000 0.982 75 D CA 1.415 55.440 54.000 0.041 0.000 0.828 75 D CB -0.105 40.766 40.800 0.120 0.000 0.967 75 D HN 0.364 nan 8.370 nan 0.000 0.464 76 R N -0.220 120.288 120.500 0.014 0.000 2.092 76 R HA 0.014 4.354 4.340 -0.001 0.000 0.231 76 R C 2.589 178.883 176.300 -0.009 0.000 1.119 76 R CA 0.896 57.008 56.100 0.019 0.000 0.970 76 R CB -0.183 30.130 30.300 0.022 0.000 0.864 76 R HN 0.311 nan 8.270 nan 0.000 0.440 77 I N 0.648 121.190 120.570 -0.047 0.000 2.202 77 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 77 I C 2.102 178.151 176.117 -0.112 0.000 1.091 77 I CA 1.269 62.533 61.300 -0.060 0.000 1.368 77 I CB -0.146 37.816 38.000 -0.063 0.000 1.058 77 I HN 0.124 nan 8.210 nan 0.000 0.410 78 L N 0.150 121.215 121.223 -0.265 0.000 2.156 78 L HA -0.144 4.196 4.340 -0.001 0.000 0.208 78 L C 2.715 179.415 176.870 -0.282 0.000 1.095 78 L CA 0.949 55.492 54.840 -0.495 0.000 0.770 78 L CB -0.502 40.802 42.059 -1.258 0.000 0.914 78 L HN 0.220 nan 8.230 nan 0.000 0.439 79 R N 0.371 120.826 120.500 -0.075 0.000 2.092 79 R HA -0.170 4.169 4.340 -0.001 0.000 0.231 79 R C 2.348 178.721 176.300 0.122 0.000 1.119 79 R CA 1.109 57.313 56.100 0.173 0.000 0.970 79 R CB -0.131 30.274 30.300 0.176 0.000 0.864 79 R HN 0.259 nan 8.270 nan 0.000 0.440 80 L N 1.169 122.441 121.223 0.082 0.000 2.005 80 L HA -0.141 4.198 4.340 -0.001 0.000 0.207 80 L C 1.987 178.973 176.870 0.194 0.000 1.072 80 L CA 1.749 56.668 54.840 0.132 0.000 0.744 80 L CB -0.901 41.218 42.059 0.100 0.000 0.895 80 L HN 0.355 nan 8.230 nan 0.000 0.433 81 L N 0.239 121.530 121.223 0.114 0.000 2.127 81 L HA -0.186 4.153 4.340 -0.001 0.000 0.211 81 L C 2.846 179.818 176.870 0.170 0.000 1.089 81 L CA 1.126 56.044 54.840 0.130 0.000 0.757 81 L CB -0.807 41.274 42.059 0.037 0.000 0.899 81 L HN 0.356 nan 8.230 nan 0.000 0.434 82 A N 0.167 123.077 122.820 0.150 0.000 1.930 82 A HA -0.190 4.129 4.320 -0.001 0.000 0.217 82 A C 2.476 180.132 177.584 0.120 0.000 1.175 82 A CA 1.713 53.849 52.037 0.166 0.000 0.627 82 A CB -0.594 18.556 19.000 0.249 0.000 0.815 82 A HN 0.516 nan 8.150 nan 0.000 0.443 83 S N -2.121 113.637 115.700 0.097 0.000 2.507 83 S HA -0.087 4.382 4.470 -0.001 0.000 0.235 83 S C 1.150 175.647 174.600 -0.172 0.000 0.988 83 S CA 1.005 59.183 58.200 -0.036 0.000 0.944 83 S CB -0.585 62.568 63.200 -0.077 0.000 0.762 83 S HN 0.563 nan 8.310 nan 0.000 0.526 84 Y N 1.649 121.980 120.300 0.051 0.000 2.584 84 Y HA 0.371 4.920 4.550 -0.001 0.000 0.254 84 Y C 0.403 176.333 175.900 0.050 0.000 1.177 84 Y CA -0.811 57.318 58.100 0.049 0.000 1.216 84 Y CB -0.028 38.462 38.460 0.048 0.000 1.172 84 Y HN 0.143 nan 8.280 nan 0.000 0.529 85 N N -0.689 118.097 118.700 0.144 0.000 2.735 85 N HA -0.174 4.565 4.740 -0.001 0.000 0.248 85 N C 0.675 176.260 175.510 0.126 0.000 1.083 85 N CA 0.939 54.057 53.050 0.113 0.000 0.703 85 N CB -1.499 37.039 38.487 0.085 0.000 1.005 85 N HN 0.229 nan 8.380 nan 0.000 0.550 86 V N -1.190 118.808 119.914 0.140 0.000 2.725 86 V HA 0.038 4.157 4.120 -0.001 0.000 0.247 86 V C 1.229 177.379 176.094 0.094 0.000 1.058 86 V CA 1.428 63.796 62.300 0.113 0.000 1.080 86 V CB 0.438 32.321 31.823 0.101 0.000 0.713 86 V HN 0.385 nan 8.190 nan 0.000 0.465 87 V N -2.885 117.092 119.914 0.105 0.000 3.160 87 V HA 0.784 4.903 4.120 -0.001 0.000 0.310 87 V C -0.316 175.861 176.094 0.138 0.000 1.181 87 V CA -0.321 62.046 62.300 0.111 0.000 1.047 87 V CB 1.559 33.447 31.823 0.108 0.000 1.068 87 V HN 0.239 nan 8.190 nan 0.000 0.441 88 T N -0.800 113.837 114.554 0.137 0.000 2.922 88 T HA 0.671 5.020 4.350 -0.001 0.000 0.285 88 T C -0.322 174.465 174.700 0.145 0.000 1.005 88 T CA -0.434 61.732 62.100 0.110 0.000 1.061 88 T CB 1.253 70.160 68.868 0.065 0.000 1.007 88 T HN 1.419 nan 8.240 nan 0.000 0.502 89 C N 3.401 122.735 119.300 0.058 0.000 2.609 89 C HA 0.787 5.246 4.460 -0.001 0.000 0.313 89 C C -1.176 173.737 174.990 -0.129 0.000 1.175 89 C CA -0.835 58.136 59.018 -0.078 0.000 1.434 89 C CB 0.449 28.196 27.740 0.012 0.000 2.005 89 C HN 1.008 nan 8.230 nan 0.000 0.471 90 L N 6.081 127.168 121.223 -0.226 0.000 2.356 90 L HA 0.827 5.167 4.340 -0.001 0.000 0.277 90 L C -0.638 176.129 176.870 -0.172 0.000 0.996 90 L CA -0.129 54.622 54.840 -0.149 0.000 0.822 90 L CB 1.732 43.721 42.059 -0.116 0.000 1.256 90 L HN 0.610 nan 8.230 nan 0.000 0.413 91 V N 5.090 124.939 119.914 -0.109 0.000 2.555 91 V HA 0.608 4.728 4.120 -0.001 0.000 0.302 91 V C -0.829 175.229 176.094 -0.059 0.000 1.038 91 V CA -0.301 61.945 62.300 -0.090 0.000 0.887 91 V CB 1.911 33.696 31.823 -0.063 0.000 0.991 91 V HN 0.944 nan 8.190 nan 0.000 0.434 92 E N 4.327 124.496 120.200 -0.051 0.000 2.210 92 E HA 0.410 4.760 4.350 -0.001 0.000 0.266 92 E C -1.004 175.582 176.600 -0.024 0.000 0.883 92 E CA -0.564 55.816 56.400 -0.034 0.000 0.761 92 E CB 1.663 31.342 29.700 -0.033 0.000 1.156 92 E HN 0.832 nan 8.360 nan 0.000 0.412 93 E N 2.949 123.138 120.200 -0.018 0.000 2.156 93 E HA 0.409 4.759 4.350 -0.001 0.000 0.279 93 E C -0.293 176.301 176.600 -0.009 0.000 0.965 93 E CA -0.625 55.768 56.400 -0.012 0.000 0.789 93 E CB 1.132 30.826 29.700 -0.010 0.000 1.098 93 E HN 0.654 nan 8.360 nan 0.000 0.397 94 G N 2.802 111.599 108.800 -0.006 0.000 2.599 94 G HA2 0.006 3.965 3.960 -0.001 0.000 0.264 94 G HA3 0.006 3.965 3.960 -0.001 0.000 0.264 94 G C 0.645 175.543 174.900 -0.003 0.000 1.200 94 G CA -0.411 44.687 45.100 -0.004 0.000 0.896 94 G HN 0.524 nan 8.290 nan 0.000 0.536 95 K N 0.148 120.546 120.400 -0.002 0.000 2.362 95 K HA -0.068 4.251 4.320 -0.001 0.000 0.200 95 K C 1.565 178.165 176.600 -0.000 0.000 1.046 95 K CA 1.187 57.473 56.287 -0.001 0.000 0.952 95 K CB 0.076 32.576 32.500 -0.001 0.000 0.753 95 K HN 0.706 nan 8.250 nan 0.000 0.466 96 D N -1.327 119.073 120.400 0.000 0.000 2.340 96 D HA 0.069 4.708 4.640 -0.001 0.000 0.217 96 D C 1.089 177.390 176.300 0.001 0.000 1.081 96 D CA 0.642 54.643 54.000 0.001 0.000 0.842 96 D CB 0.204 41.006 40.800 0.002 0.000 0.934 96 D HN 0.180 nan 8.370 nan 0.000 0.511 97 G N 0.859 109.659 108.800 0.001 0.000 2.195 97 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.246 97 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.246 97 G C 0.344 175.245 174.900 0.001 0.000 0.984 97 G CA -0.000 45.100 45.100 0.001 0.000 0.633 97 G HN 0.604 nan 8.290 nan 0.000 0.525 98 R N 0.593 121.095 120.500 0.002 0.000 2.537 98 R HA 0.495 4.834 4.340 -0.001 0.000 0.280 98 R C 0.033 176.333 176.300 0.001 0.000 1.058 98 R CA -0.141 55.961 56.100 0.003 0.000 1.057 98 R CB 0.053 30.355 30.300 0.005 0.000 0.973 98 R HN 0.273 nan 8.270 nan 0.000 0.438 99 L N 3.884 125.109 121.223 0.002 0.000 2.307 99 L HA 0.342 4.681 4.340 -0.001 0.000 0.284 99 L C -0.223 176.646 176.870 -0.003 0.000 1.023 99 L CA -0.665 54.173 54.840 -0.003 0.000 0.810 99 L CB 1.910 43.968 42.059 -0.002 0.000 1.231 99 L HN 0.773 nan 8.230 nan 0.000 0.423 100 S N 3.040 118.731 115.700 -0.015 0.000 2.482 100 S HA 0.757 5.226 4.470 -0.001 0.000 0.303 100 S C -0.543 174.024 174.600 -0.056 0.000 1.091 100 S CA -1.048 57.141 58.200 -0.018 0.000 1.057 100 S CB 2.320 65.512 63.200 -0.014 0.000 1.031 100 S HN 0.598 nan 8.310 nan 0.000 0.485 101 R N 0.929 121.383 120.500 -0.077 0.000 2.832 101 R HA 0.824 5.163 4.340 -0.001 0.000 0.271 101 R C -0.667 175.452 176.300 -0.303 0.000 0.996 101 R CA -0.689 55.274 56.100 -0.230 0.000 0.977 101 R CB 2.108 32.230 30.300 -0.297 0.000 1.168 101 R HN 0.908 nan 8.270 nan 0.000 0.482 102 S N 0.314 115.716 115.700 -0.496 0.000 2.569 102 S HA 0.619 5.088 4.470 -0.001 0.000 0.280 102 S C -1.396 172.865 174.600 -0.564 0.000 1.111 102 S CA -0.910 57.087 58.200 -0.338 0.000 0.887 102 S CB 1.157 64.274 63.200 -0.139 0.000 1.095 102 S HN 0.481 nan 8.310 nan 0.000 0.476 103 Y N -0.208 120.101 120.300 0.014 0.000 2.499 103 Y HA 0.799 5.349 4.550 -0.001 0.000 0.347 103 Y C 0.700 176.608 175.900 0.014 0.000 0.987 103 Y CA -0.583 57.527 58.100 0.016 0.000 1.044 103 Y CB 2.532 41.004 38.460 0.021 0.000 1.245 103 Y HN 1.142 nan 8.280 nan 0.000 0.461 104 G N 0.137 109.038 108.800 0.169 0.000 2.730 104 G HA2 0.676 4.636 3.960 -0.001 0.000 0.289 104 G HA3 0.676 4.636 3.960 -0.001 0.000 0.289 104 G C -1.436 173.518 174.900 0.090 0.000 1.341 104 G CA -0.999 44.160 45.100 0.098 0.000 0.932 104 G HN 0.793 nan 8.290 nan 0.000 0.481 105 A N -0.660 122.194 122.820 0.057 0.000 2.388 105 A HA 0.741 5.060 4.320 -0.001 0.000 0.257 105 A C 0.705 178.315 177.584 0.043 0.000 1.095 105 A CA 0.542 52.605 52.037 0.044 0.000 0.791 105 A CB 0.389 19.401 19.000 0.020 0.000 1.029 105 A HN 1.837 nan 8.150 nan 0.000 0.489 106 A N 2.838 125.687 122.820 0.049 0.000 2.288 106 A HA 0.757 5.076 4.320 -0.001 0.000 0.328 106 A C -1.654 175.955 177.584 0.042 0.000 1.123 106 A CA -1.669 50.400 52.037 0.052 0.000 0.861 106 A CB 0.136 19.179 19.000 0.070 0.000 1.272 106 A HN 0.526 nan 8.150 nan 0.000 0.490 107 P HA -0.159 nan 4.420 nan 0.000 0.215 107 P C 1.507 178.856 177.300 0.081 0.000 1.157 107 P CA 1.368 64.499 63.100 0.052 0.000 0.874 107 P CB 0.068 31.816 31.700 0.080 0.000 0.790 108 V N -0.701 119.293 119.914 0.133 0.000 2.568 108 V HA -0.284 3.836 4.120 -0.001 0.000 0.253 108 V C 2.015 178.197 176.094 0.146 0.000 1.072 108 V CA 1.913 64.335 62.300 0.204 0.000 1.084 108 V CB -1.258 30.663 31.823 0.163 0.000 0.676 108 V HN 0.211 nan 8.190 nan 0.000 0.469 109 C N 0.033 119.373 119.300 0.066 0.000 2.411 109 C HA -0.154 4.306 4.460 -0.001 0.000 0.279 109 C C 2.561 177.533 174.990 -0.030 0.000 1.288 109 C CA 1.390 60.426 59.018 0.030 0.000 1.764 109 C CB -1.201 26.550 27.740 0.017 0.000 1.974 109 C HN 0.612 nan 8.230 nan 0.000 0.498 110 K N 0.376 120.693 120.400 -0.138 0.000 2.074 110 K HA -0.158 4.161 4.320 -0.001 0.000 0.209 110 K C 1.226 177.628 176.600 -0.328 0.000 1.048 110 K CA 1.525 57.619 56.287 -0.321 0.000 0.926 110 K CB -0.395 31.744 32.500 -0.601 0.000 0.713 110 K HN 0.463 nan 8.250 nan 0.000 0.444 111 F N 0.462 120.429 119.950 0.028 0.000 2.804 111 F HA 0.106 4.632 4.527 -0.002 0.000 0.303 111 F C 1.364 177.184 175.800 0.033 0.000 1.154 111 F CA 0.471 58.489 58.000 0.030 0.000 1.401 111 F CB 0.046 39.070 39.000 0.039 0.000 1.106 111 F HN -0.081 nan 8.300 nan 0.000 0.568 112 L N -0.644 120.662 121.223 0.139 0.000 2.966 112 L HA 0.214 4.554 4.340 -0.001 0.000 0.262 112 L C 0.348 177.253 176.870 0.059 0.000 1.165 112 L CA 0.001 54.904 54.840 0.105 0.000 0.978 112 L CB 0.163 42.278 42.059 0.094 0.000 1.337 112 L HN 0.032 nan 8.230 nan 0.000 0.563 113 T N -3.671 110.903 114.554 0.033 0.000 2.906 113 T HA 0.540 4.889 4.350 -0.001 0.000 0.295 113 T C -2.877 171.825 174.700 0.003 0.000 1.075 113 T CA -2.330 59.777 62.100 0.011 0.000 1.005 113 T CB 1.886 70.749 68.868 -0.007 0.000 1.136 113 T HN -0.320 nan 8.240 nan 0.000 0.498 114 P HA 0.142 nan 4.420 nan 0.000 0.264 114 P C -0.302 176.986 177.300 -0.020 0.000 1.183 114 P CA -0.077 63.022 63.100 -0.002 0.000 0.763 114 P CB 0.326 32.026 31.700 -0.000 0.000 0.807 115 N N 2.074 120.762 118.700 -0.019 0.000 2.681 115 N HA 0.081 4.820 4.740 -0.001 0.000 0.311 115 N C 1.147 176.640 175.510 -0.029 0.000 1.303 115 N CA -0.565 52.463 53.050 -0.038 0.000 0.926 115 N CB -0.175 38.291 38.487 -0.034 0.000 1.136 115 N HN 0.431 nan 8.380 nan 0.000 0.592 116 E N -0.558 119.622 120.200 -0.035 0.000 2.086 116 E HA -0.297 4.053 4.350 -0.001 0.000 0.205 116 E C 0.084 176.672 176.600 -0.021 0.000 1.027 116 E CA 2.015 58.398 56.400 -0.029 0.000 0.830 116 E CB -0.566 29.115 29.700 -0.033 0.000 0.751 116 E HN 0.565 nan 8.360 nan 0.000 0.456 117 D N 0.224 120.612 120.400 -0.021 0.000 2.363 117 D HA 0.053 4.692 4.640 -0.001 0.000 0.226 117 D C 0.969 177.265 176.300 -0.006 0.000 1.020 117 D CA 1.005 54.996 54.000 -0.015 0.000 0.892 117 D CB 0.461 41.247 40.800 -0.023 0.000 0.900 117 D HN 0.522 nan 8.370 nan 0.000 0.531 118 G N 0.912 109.708 108.800 -0.006 0.000 2.160 118 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.244 118 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.244 118 G C 0.378 175.282 174.900 0.006 0.000 1.022 118 G CA 0.585 45.685 45.100 0.000 0.000 0.741 118 G HN 0.418 nan 8.290 nan 0.000 0.508 119 V N -3.446 116.472 119.914 0.007 0.000 3.141 119 V HA 1.039 5.158 4.120 -0.001 0.000 0.312 119 V C 0.101 176.215 176.094 0.034 0.000 1.157 119 V CA 0.136 62.446 62.300 0.017 0.000 1.041 119 V CB 1.857 33.685 31.823 0.008 0.000 1.071 119 V HN 2.019 nan 8.190 nan 0.000 0.441 120 S N 0.915 116.648 115.700 0.054 0.000 2.656 120 S HA 0.446 4.915 4.470 -0.001 0.000 0.265 120 S C -0.052 174.611 174.600 0.105 0.000 1.132 120 S CA -0.652 57.605 58.200 0.094 0.000 0.819 120 S CB 1.279 64.530 63.200 0.085 0.000 1.119 120 S HN 0.712 nan 8.310 nan 0.000 0.476 121 M N 1.091 120.775 119.600 0.139 0.000 2.659 121 M HA 0.269 4.748 4.480 -0.001 0.000 0.243 121 M C 2.061 178.433 176.300 0.120 0.000 1.111 121 M CA 0.936 56.321 55.300 0.143 0.000 1.070 121 M CB -1.909 30.785 32.600 0.155 0.000 1.525 121 M HN 0.890 nan 8.290 nan 0.000 0.517 122 A N 0.525 123.404 122.820 0.098 0.000 1.940 122 A HA -0.022 4.298 4.320 -0.001 0.000 0.219 122 A C 2.412 180.037 177.584 0.068 0.000 1.176 122 A CA 1.891 53.975 52.037 0.078 0.000 0.631 122 A CB -0.598 18.439 19.000 0.061 0.000 0.814 122 A HN 0.468 nan 8.150 nan 0.000 0.446 123 A N -0.551 122.306 122.820 0.062 0.000 1.969 123 A HA 0.041 4.360 4.320 -0.001 0.000 0.218 123 A C 2.091 179.704 177.584 0.048 0.000 1.169 123 A CA 1.303 53.366 52.037 0.043 0.000 0.635 123 A CB -0.460 18.555 19.000 0.025 0.000 0.810 123 A HN 0.476 nan 8.150 nan 0.000 0.445 124 L N -1.101 120.170 121.223 0.080 0.000 2.217 124 L HA -0.108 4.231 4.340 -0.001 0.000 0.211 124 L C 2.992 179.921 176.870 0.098 0.000 1.107 124 L CA 0.772 55.667 54.840 0.092 0.000 0.783 124 L CB -0.369 41.778 42.059 0.146 0.000 0.919 124 L HN 0.441 nan 8.230 nan 0.000 0.442 125 A N 0.076 122.953 122.820 0.095 0.000 1.930 125 A HA -0.110 4.209 4.320 -0.001 0.000 0.217 125 A C 2.162 179.798 177.584 0.086 0.000 1.175 125 A CA 1.137 53.228 52.037 0.089 0.000 0.627 125 A CB -0.469 18.577 19.000 0.077 0.000 0.815 125 A HN 0.367 nan 8.150 nan 0.000 0.443 126 L N -1.264 120.005 121.223 0.077 0.000 2.240 126 L HA -0.063 4.277 4.340 -0.001 0.000 0.211 126 L C 2.703 179.637 176.870 0.107 0.000 1.106 126 L CA 1.162 56.050 54.840 0.080 0.000 0.793 126 L CB -0.412 41.683 42.059 0.060 0.000 0.927 126 L HN 0.553 nan 8.230 nan 0.000 0.446 127 M N 0.143 119.802 119.600 0.098 0.000 2.081 127 M HA -0.141 4.338 4.480 -0.001 0.000 0.261 127 M C 1.973 178.398 176.300 0.208 0.000 1.075 127 M CA 1.680 57.060 55.300 0.133 0.000 1.133 127 M CB -0.109 32.524 32.600 0.056 0.000 1.330 127 M HN 0.216 nan 8.290 nan 0.000 0.414 128 N N 0.509 119.314 118.700 0.174 0.000 2.223 128 N HA -0.168 4.571 4.740 -0.001 0.000 0.185 128 N C 1.088 176.725 175.510 0.212 0.000 1.016 128 N CA 1.241 54.416 53.050 0.209 0.000 0.863 128 N CB -0.257 38.340 38.487 0.183 0.000 0.983 128 N HN 0.465 nan 8.380 nan 0.000 0.429 129 Q N 0.481 120.379 119.800 0.163 0.000 2.246 129 Q HA 0.142 4.481 4.340 -0.001 0.000 0.202 129 Q C -0.694 175.398 176.000 0.153 0.000 0.883 129 Q CA -0.108 55.779 55.803 0.140 0.000 0.952 129 Q CB 0.175 28.967 28.738 0.090 0.000 1.078 129 Q HN 0.278 nan 8.270 nan 0.000 0.493 130 D N -0.195 120.321 120.400 0.194 0.000 2.372 130 D HA -0.019 4.620 4.640 -0.001 0.000 0.243 130 D C 1.032 177.438 176.300 0.176 0.000 1.121 130 D CA 0.106 54.232 54.000 0.210 0.000 0.898 130 D CB 0.880 41.884 40.800 0.340 0.000 1.202 130 D HN -0.071 nan 8.370 nan 0.000 0.428 131 K N 2.003 122.494 120.400 0.152 0.000 2.211 131 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 131 K C 1.470 178.134 176.600 0.105 0.000 1.047 131 K CA 0.864 57.234 56.287 0.138 0.000 0.935 131 K CB 0.043 32.618 32.500 0.125 0.000 0.728 131 K HN 0.373 nan 8.250 nan 0.000 0.452 132 V N 1.489 121.410 119.914 0.012 0.000 2.295 132 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 132 V C 2.198 178.191 176.094 -0.169 0.000 1.049 132 V CA 1.573 63.750 62.300 -0.205 0.000 1.024 132 V CB -0.263 31.094 31.823 -0.776 0.000 0.648 132 V HN 0.348 nan 8.190 nan 0.000 0.447 133 L N -1.284 119.878 121.223 -0.102 0.000 2.240 133 L HA -0.055 4.284 4.340 -0.001 0.000 0.211 133 L C 2.469 179.445 176.870 0.176 0.000 1.106 133 L CA 0.738 55.562 54.840 -0.027 0.000 0.793 133 L CB -0.455 41.588 42.059 -0.026 0.000 0.927 133 L HN 0.290 nan 8.230 nan 0.000 0.446 134 M N -0.313 119.416 119.600 0.215 0.000 2.358 134 M HA -0.179 4.300 4.480 -0.001 0.000 0.264 134 M C 1.999 178.366 176.300 0.110 0.000 1.064 134 M CA 1.236 56.709 55.300 0.289 0.000 1.093 134 M CB -0.840 31.902 32.600 0.236 0.000 1.401 134 M HN 0.149 nan 8.290 nan 0.000 0.440 135 E N 0.522 120.808 120.200 0.144 0.000 2.110 135 E HA -0.094 4.256 4.350 -0.001 0.000 0.193 135 E C 1.943 178.594 176.600 0.084 0.000 0.988 135 E CA 1.490 58.004 56.400 0.189 0.000 0.804 135 E CB -0.051 29.695 29.700 0.076 0.000 0.745 135 E HN 0.351 nan 8.360 nan 0.000 0.458 136 S N -0.294 115.377 115.700 -0.048 0.000 2.374 136 S HA -0.189 4.281 4.470 -0.001 0.000 0.227 136 S C 1.550 176.001 174.600 -0.248 0.000 1.037 136 S CA 1.392 59.499 58.200 -0.155 0.000 1.024 136 S CB -0.643 62.412 63.200 -0.241 0.000 0.861 136 S HN 0.480 nan 8.310 nan 0.000 0.456 137 W N 0.512 121.681 121.300 -0.219 0.000 2.364 137 W HA -0.115 4.544 4.660 -0.001 0.000 0.281 137 W C 1.358 177.675 176.519 -0.337 0.000 1.219 137 W CA 0.289 57.434 57.345 -0.333 0.000 1.220 137 W CB -0.583 28.602 29.460 -0.459 0.000 1.127 137 W HN 0.354 nan 8.180 nan 0.000 0.556 138 Y N -2.402 117.953 120.300 0.093 0.000 2.529 138 Y HA -0.017 4.533 4.550 -0.001 0.000 0.290 138 Y C 0.828 176.454 175.900 -0.458 0.000 1.177 138 Y CA 0.276 58.272 58.100 -0.173 0.000 1.305 138 Y CB -1.111 37.185 38.460 -0.272 0.000 1.047 138 Y HN 0.081 nan 8.280 nan 0.000 0.522 139 Y N -2.665 117.645 120.300 0.017 0.000 2.527 139 Y HA 0.138 4.687 4.550 -0.001 0.000 0.247 139 Y C 1.696 177.565 175.900 -0.053 0.000 1.138 139 Y CA -0.591 57.488 58.100 -0.035 0.000 1.228 139 Y CB 0.152 38.554 38.460 -0.096 0.000 1.252 139 Y HN 0.056 nan 8.280 nan 0.000 0.531 140 L N 1.892 123.146 121.223 0.052 0.000 2.046 140 L HA -0.213 4.126 4.340 -0.001 0.000 0.208 140 L C 2.309 179.195 176.870 0.026 0.000 1.077 140 L CA 2.084 56.938 54.840 0.023 0.000 0.747 140 L CB -0.589 41.513 42.059 0.071 0.000 0.896 140 L HN 0.246 nan 8.230 nan 0.000 0.432 141 K N -1.710 118.705 120.400 0.025 0.000 2.097 141 K HA -0.175 4.144 4.320 -0.001 0.000 0.206 141 K C 1.635 178.242 176.600 0.011 0.000 1.049 141 K CA 1.718 58.012 56.287 0.012 0.000 0.933 141 K CB -0.665 31.835 32.500 0.000 0.000 0.717 141 K HN 0.217 nan 8.250 nan 0.000 0.442 142 D N 1.436 121.847 120.400 0.020 0.000 2.144 142 D HA -0.073 4.567 4.640 -0.001 0.000 0.199 142 D C 2.001 178.320 176.300 0.032 0.000 0.984 142 D CA 1.587 55.607 54.000 0.034 0.000 0.834 142 D CB -0.163 40.685 40.800 0.081 0.000 0.955 142 D HN 0.417 nan 8.370 nan 0.000 0.465 143 A N 0.101 122.940 122.820 0.031 0.000 1.930 143 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 143 A C 2.398 179.982 177.584 0.000 0.000 1.175 143 A CA 0.946 52.988 52.037 0.009 0.000 0.627 143 A CB -0.604 18.389 19.000 -0.010 0.000 0.815 143 A HN 0.137 nan 8.150 nan 0.000 0.443 144 V N 0.185 120.100 119.914 0.002 0.000 2.295 144 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 144 V C 2.558 178.653 176.094 0.001 0.000 1.049 144 V CA 1.977 64.276 62.300 -0.000 0.000 1.024 144 V CB -0.724 31.100 31.823 0.002 0.000 0.648 144 V HN 0.557 nan 8.190 nan 0.000 0.447 145 L N -0.300 120.925 121.223 0.003 0.000 2.044 145 L HA -0.074 4.266 4.340 -0.001 0.000 0.205 145 L C 2.036 178.908 176.870 0.002 0.000 1.075 145 L CA 1.494 56.334 54.840 0.002 0.000 0.747 145 L CB -0.561 41.498 42.059 0.001 0.000 0.903 145 L HN 0.360 nan 8.230 nan 0.000 0.435 146 D N -0.611 119.792 120.400 0.005 0.000 2.367 146 D HA 0.206 4.845 4.640 -0.001 0.000 0.207 146 D C 0.999 177.301 176.300 0.003 0.000 1.034 146 D CA 0.907 54.910 54.000 0.005 0.000 0.861 146 D CB 0.818 41.623 40.800 0.008 0.000 0.943 146 D HN 0.313 nan 8.370 nan 0.000 0.515 147 G N -0.028 108.773 108.800 0.001 0.000 2.707 147 G HA2 0.364 4.323 3.960 -0.001 0.000 0.686 147 G HA3 0.364 4.323 3.960 -0.001 0.000 0.686 147 G C 0.239 175.136 174.900 -0.005 0.000 1.315 147 G CA -0.436 44.663 45.100 -0.002 0.000 0.832 147 G HN 0.805 nan 8.290 nan 0.000 0.573 148 G N -1.375 107.420 108.800 -0.009 0.000 2.566 148 G HA2 0.344 4.303 3.960 -0.001 0.000 0.599 148 G HA3 0.344 4.303 3.960 -0.001 0.000 0.599 148 G C -0.433 174.449 174.900 -0.031 0.000 1.292 148 G CA -0.105 44.986 45.100 -0.016 0.000 0.922 148 G HN 1.695 nan 8.290 nan 0.000 0.514 149 I N 1.533 122.079 120.570 -0.040 0.000 2.377 149 I HA 0.320 4.489 4.170 -0.001 0.000 0.293 149 I C -1.373 174.706 176.117 -0.063 0.000 0.987 149 I CA -2.276 58.988 61.300 -0.060 0.000 1.185 149 I CB 2.430 40.394 38.000 -0.059 0.000 1.341 149 I HN 0.298 nan 8.210 nan 0.000 0.455 150 P HA -0.214 nan 4.420 nan 0.000 0.215 150 P C 1.591 178.815 177.300 -0.127 0.000 1.157 150 P CA 1.429 64.483 63.100 -0.077 0.000 0.874 150 P CB 0.135 31.747 31.700 -0.146 0.000 0.790 151 F N 0.757 120.588 119.950 -0.199 0.000 2.046 151 F HA -0.222 4.304 4.527 -0.001 0.000 0.297 151 F C 1.988 177.692 175.800 -0.161 0.000 1.123 151 F CA 1.751 59.667 58.000 -0.140 0.000 1.199 151 F CB -0.915 38.004 39.000 -0.135 0.000 0.972 151 F HN -0.125 nan 8.300 nan 0.000 0.474 152 N N 0.331 119.096 118.700 0.108 0.000 2.094 152 N HA -0.233 4.506 4.740 -0.001 0.000 0.191 152 N C 1.692 177.079 175.510 -0.204 0.000 1.023 152 N CA 1.599 54.656 53.050 0.012 0.000 0.857 152 N CB -0.304 38.197 38.487 0.024 0.000 1.013 152 N HN 0.408 nan 8.380 nan 0.000 0.426 153 K N 0.685 120.909 120.400 -0.294 0.000 2.147 153 K HA -0.049 4.271 4.320 -0.001 0.000 0.205 153 K C 2.007 178.089 176.600 -0.863 0.000 1.049 153 K CA 1.082 57.105 56.287 -0.440 0.000 0.936 153 K CB 0.017 32.317 32.500 -0.334 0.000 0.722 153 K HN 0.174 nan 8.250 nan 0.000 0.446 154 A N -0.247 121.899 122.820 -1.123 0.000 1.984 154 A HA -0.018 4.301 4.320 -0.001 0.000 0.214 154 A C 1.247 178.155 177.584 -1.128 0.000 1.173 154 A CA 0.778 51.984 52.037 -1.385 0.000 0.673 154 A CB -0.107 18.064 19.000 -1.381 0.000 0.830 154 A HN 0.251 nan 8.150 nan 0.000 0.453 155 Y N -1.450 118.449 120.300 -0.669 0.000 2.430 155 Y HA 0.381 4.930 4.550 -0.001 0.000 0.248 155 Y C 1.770 177.538 175.900 -0.220 0.000 1.108 155 Y CA 0.017 57.832 58.100 -0.475 0.000 1.264 155 Y CB 0.447 38.462 38.460 -0.742 0.000 1.172 155 Y HN 0.399 nan 8.280 nan 0.000 0.520 156 G N 1.222 109.957 108.800 -0.108 0.000 2.148 156 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.254 156 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.254 156 G C 0.096 175.020 174.900 0.041 0.000 0.981 156 G CA 0.676 45.754 45.100 -0.037 0.000 0.670 156 G HN 0.389 nan 8.290 nan 0.000 0.528 157 M N -1.911 117.751 119.600 0.103 0.000 2.949 157 M HA 0.697 5.176 4.480 -0.001 0.000 0.270 157 M C 0.158 176.590 176.300 0.221 0.000 1.221 157 M CA -0.364 55.023 55.300 0.145 0.000 0.818 157 M CB 0.988 33.687 32.600 0.164 0.000 1.635 157 M HN 0.879 nan 8.290 nan 0.000 0.492 158 S N 0.821 116.596 115.700 0.125 0.000 2.593 158 S HA 0.582 5.051 4.470 -0.001 0.000 0.269 158 S C 1.054 175.518 174.600 -0.226 0.000 1.334 158 S CA -0.023 58.167 58.200 -0.017 0.000 1.015 158 S CB 1.283 64.464 63.200 -0.032 0.000 0.912 158 S HN 1.039 nan 8.310 nan 0.000 0.541 159 A N 1.484 123.751 122.820 -0.923 0.000 1.940 159 A HA 0.053 4.372 4.320 -0.001 0.000 0.219 159 A C 1.694 178.543 177.584 -1.226 0.000 1.176 159 A CA 1.308 52.353 52.037 -1.654 0.000 0.631 159 A CB -1.070 16.753 19.000 -1.962 0.000 0.814 159 A HN 0.811 nan 8.150 nan 0.000 0.446 160 F N 0.282 119.782 119.950 -0.750 0.000 2.206 160 F HA -0.040 4.486 4.527 -0.001 0.000 0.298 160 F C 2.364 178.009 175.800 -0.258 0.000 1.090 160 F CA 1.319 58.953 58.000 -0.610 0.000 1.323 160 F CB -0.609 38.252 39.000 -0.232 0.000 1.028 160 F HN 0.333 nan 8.300 nan 0.000 0.492 161 E N -1.294 118.928 120.200 0.037 0.000 2.150 161 E HA -0.247 4.102 4.350 -0.001 0.000 0.193 161 E C 1.873 178.495 176.600 0.037 0.000 0.985 161 E CA 1.112 57.554 56.400 0.069 0.000 0.814 161 E CB -0.435 29.319 29.700 0.089 0.000 0.752 161 E HN 0.479 nan 8.360 nan 0.000 0.466 162 Y N 1.257 121.511 120.300 -0.077 0.000 2.242 162 Y HA -0.209 4.340 4.550 -0.001 0.000 0.291 162 Y C 1.904 177.845 175.900 0.069 0.000 1.137 162 Y CA 1.789 59.878 58.100 -0.019 0.000 1.181 162 Y CB -0.193 38.275 38.460 0.013 0.000 0.989 162 Y HN 0.140 nan 8.280 nan 0.000 0.527 163 H N -1.749 117.343 119.070 0.037 0.000 2.390 163 H HA -0.170 4.385 4.556 -0.001 0.000 0.298 163 H C 2.220 177.476 175.328 -0.120 0.000 1.106 163 H CA 0.500 56.578 56.048 0.050 0.000 1.297 163 H CB -0.387 29.448 29.762 0.122 0.000 1.375 163 H HN 0.489 nan 8.280 nan 0.000 0.509 164 G N -0.155 108.564 108.800 -0.136 0.000 2.679 164 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.212 164 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.212 164 G C 1.608 176.331 174.900 -0.295 0.000 1.137 164 G CA 1.174 46.003 45.100 -0.452 0.000 0.787 164 G HN 0.508 nan 8.290 nan 0.000 0.534 165 T N -4.165 110.206 114.554 -0.304 0.000 3.010 165 T HA 0.181 4.530 4.350 -0.001 0.000 0.257 165 T C 0.137 174.645 174.700 -0.321 0.000 1.020 165 T CA 0.058 61.979 62.100 -0.298 0.000 0.938 165 T CB 0.678 69.362 68.868 -0.307 0.000 1.049 165 T HN -0.001 nan 8.240 nan 0.000 0.522 166 D N 1.623 121.814 120.400 -0.349 0.000 2.375 166 D HA 0.379 5.018 4.640 -0.001 0.000 0.259 166 D C -2.265 174.020 176.300 -0.025 0.000 1.235 166 D CA -2.223 51.663 54.000 -0.189 0.000 0.924 166 D CB 2.174 42.826 40.800 -0.247 0.000 1.143 166 D HN -0.071 nan 8.370 nan 0.000 0.529 167 P HA -0.095 nan 4.420 nan 0.000 0.216 167 P C 1.393 178.717 177.300 0.039 0.000 1.150 167 P CA 0.739 63.846 63.100 0.012 0.000 0.837 167 P CB 0.359 32.060 31.700 0.002 0.000 0.786 168 R N -1.126 119.414 120.500 0.066 0.000 2.075 168 R HA -0.126 4.213 4.340 -0.001 0.000 0.232 168 R C 2.083 178.445 176.300 0.103 0.000 1.126 168 R CA 1.318 57.467 56.100 0.081 0.000 0.963 168 R CB -0.901 29.461 30.300 0.103 0.000 0.858 168 R HN 0.111 nan 8.270 nan 0.000 0.435 169 F N 1.926 121.905 119.950 0.049 0.000 2.259 169 F HA -0.066 4.460 4.527 -0.001 0.000 0.298 169 F C 1.901 177.719 175.800 0.030 0.000 1.088 169 F CA 1.539 59.581 58.000 0.070 0.000 1.358 169 F CB -0.428 38.662 39.000 0.149 0.000 1.040 169 F HN 0.113 nan 8.300 nan 0.000 0.505 170 N N 0.644 119.305 118.700 -0.065 0.000 2.104 170 N HA -0.249 4.490 4.740 -0.001 0.000 0.190 170 N C 2.154 177.583 175.510 -0.135 0.000 1.024 170 N CA 1.692 54.669 53.050 -0.123 0.000 0.853 170 N CB -0.317 38.196 38.487 0.043 0.000 1.008 170 N HN 0.360 nan 8.380 nan 0.000 0.424 171 R N -0.238 120.207 120.500 -0.091 0.000 2.073 171 R HA -0.016 4.323 4.340 -0.001 0.000 0.229 171 R C 1.774 177.994 176.300 -0.133 0.000 1.120 171 R CA 1.118 57.174 56.100 -0.072 0.000 0.967 171 R CB -0.320 29.961 30.300 -0.031 0.000 0.862 171 R HN 0.091 nan 8.270 nan 0.000 0.436 172 V N 1.100 120.892 119.914 -0.203 0.000 2.332 172 V HA -0.252 3.867 4.120 -0.001 0.000 0.248 172 V C 2.031 177.934 176.094 -0.319 0.000 1.055 172 V CA 2.024 64.187 62.300 -0.229 0.000 1.038 172 V CB -0.662 31.030 31.823 -0.219 0.000 0.651 172 V HN 0.334 nan 8.190 nan 0.000 0.450 173 F N 1.683 121.209 119.950 -0.708 0.000 2.060 173 F HA -0.155 4.371 4.527 -0.001 0.000 0.295 173 F C 2.411 178.055 175.800 -0.260 0.000 1.120 173 F CA 2.008 59.655 58.000 -0.588 0.000 1.205 173 F CB -0.499 37.962 39.000 -0.898 0.000 0.986 173 F HN 0.161 nan 8.300 nan 0.000 0.470 174 N N 0.638 119.244 118.700 -0.157 0.000 2.149 174 N HA -0.181 4.558 4.740 -0.001 0.000 0.188 174 N C 1.749 177.172 175.510 -0.145 0.000 1.019 174 N CA 1.464 54.441 53.050 -0.122 0.000 0.857 174 N CB -0.508 37.983 38.487 0.008 0.000 0.997 174 N HN 0.402 nan 8.380 nan 0.000 0.426 175 E N 0.278 120.403 120.200 -0.125 0.000 2.106 175 E HA -0.047 4.302 4.350 -0.001 0.000 0.192 175 E C 2.009 178.559 176.600 -0.083 0.000 0.984 175 E CA 0.768 57.122 56.400 -0.076 0.000 0.806 175 E CB -0.528 29.140 29.700 -0.053 0.000 0.750 175 E HN 0.421 nan 8.360 nan 0.000 0.458 176 G N 0.944 109.654 108.800 -0.149 0.000 2.418 176 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.217 176 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.217 176 G C 1.553 176.416 174.900 -0.061 0.000 1.158 176 G CA 0.820 45.859 45.100 -0.101 0.000 0.771 176 G HN 0.115 nan 8.290 nan 0.000 0.545 177 M N 0.502 119.987 119.600 -0.192 0.000 2.099 177 M HA 0.054 4.533 4.480 -0.001 0.000 0.262 177 M C 2.320 178.630 176.300 0.017 0.000 1.067 177 M CA 1.227 56.489 55.300 -0.063 0.000 1.124 177 M CB -1.114 31.378 32.600 -0.181 0.000 1.353 177 M HN 0.260 nan 8.290 nan 0.000 0.410 178 K N 0.413 120.800 120.400 -0.021 0.000 2.032 178 K HA -0.172 4.147 4.320 -0.001 0.000 0.209 178 K C 1.828 178.432 176.600 0.006 0.000 1.048 178 K CA 1.439 57.725 56.287 -0.000 0.000 0.927 178 K CB -0.083 32.422 32.500 0.008 0.000 0.712 178 K HN 0.372 nan 8.250 nan 0.000 0.441 179 N N -0.054 118.658 118.700 0.019 0.000 2.069 179 N HA -0.225 4.514 4.740 -0.001 0.000 0.191 179 N C 1.939 177.464 175.510 0.024 0.000 1.031 179 N CA 1.153 54.218 53.050 0.025 0.000 0.852 179 N CB -0.366 38.147 38.487 0.043 0.000 1.018 179 N HN 0.392 nan 8.380 nan 0.000 0.423 180 H N 1.116 120.167 119.070 -0.032 0.000 2.387 180 H HA 0.020 4.575 4.556 -0.001 0.000 0.299 180 H C 1.761 176.992 175.328 -0.161 0.000 1.090 180 H CA 1.235 57.236 56.048 -0.078 0.000 1.332 180 H CB 0.272 30.005 29.762 -0.048 0.000 1.386 180 H HN 0.089 nan 8.280 nan 0.000 0.516 181 S N 0.496 116.170 115.700 -0.045 0.000 2.355 181 S HA -0.074 4.395 4.470 -0.001 0.000 0.222 181 S C 2.417 176.919 174.600 -0.163 0.000 1.031 181 S CA 1.033 59.161 58.200 -0.119 0.000 0.993 181 S CB -0.147 63.016 63.200 -0.061 0.000 0.859 181 S HN 0.363 nan 8.310 nan 0.000 0.453 182 I N 1.342 121.839 120.570 -0.121 0.000 2.361 182 I HA -0.166 4.003 4.170 -0.001 0.000 0.251 182 I C 1.810 177.841 176.117 -0.144 0.000 1.133 182 I CA 0.820 62.050 61.300 -0.117 0.000 1.413 182 I CB -0.283 37.673 38.000 -0.073 0.000 1.073 182 I HN 0.271 nan 8.210 nan 0.000 0.424 183 I N 0.300 120.765 120.570 -0.175 0.000 2.277 183 I HA -0.199 3.970 4.170 -0.001 0.000 0.243 183 I C 2.513 178.474 176.117 -0.260 0.000 1.094 183 I CA 1.425 62.612 61.300 -0.189 0.000 1.393 183 I CB -0.759 37.134 38.000 -0.178 0.000 1.078 183 I HN 0.134 nan 8.210 nan 0.000 0.417 184 I N 0.783 121.140 120.570 -0.356 0.000 2.315 184 I HA -0.194 3.975 4.170 -0.001 0.000 0.248 184 I C 2.502 178.458 176.117 -0.269 0.000 1.117 184 I CA 1.306 62.391 61.300 -0.359 0.000 1.404 184 I CB -1.656 36.059 38.000 -0.476 0.000 1.071 184 I HN 0.193 nan 8.210 nan 0.000 0.419 185 T N 0.886 115.306 114.554 -0.224 0.000 2.788 185 T HA -0.210 4.139 4.350 -0.001 0.000 0.268 185 T C 1.963 176.560 174.700 -0.172 0.000 1.044 185 T CA 1.450 63.449 62.100 -0.167 0.000 1.139 185 T CB -0.127 68.654 68.868 -0.145 0.000 0.867 185 T HN 0.306 nan 8.240 nan 0.000 0.454 186 K N 0.957 121.243 120.400 -0.191 0.000 2.032 186 K HA -0.168 4.151 4.320 -0.001 0.000 0.209 186 K C 2.218 178.682 176.600 -0.228 0.000 1.048 186 K CA 1.215 57.383 56.287 -0.199 0.000 0.927 186 K CB 0.027 32.419 32.500 -0.180 0.000 0.712 186 K HN 0.025 nan 8.250 nan 0.000 0.441 187 K N 0.863 121.101 120.400 -0.271 0.000 2.097 187 K HA -0.145 4.174 4.320 -0.001 0.000 0.206 187 K C 2.145 178.603 176.600 -0.236 0.000 1.049 187 K CA 0.810 56.909 56.287 -0.313 0.000 0.933 187 K CB -0.522 31.718 32.500 -0.433 0.000 0.717 187 K HN 0.190 nan 8.250 nan 0.000 0.442 188 L N 1.439 122.540 121.223 -0.202 0.000 1.989 188 L HA -0.145 4.194 4.340 -0.001 0.000 0.211 188 L C 1.965 178.796 176.870 -0.065 0.000 1.071 188 L CA 1.601 56.361 54.840 -0.133 0.000 0.749 188 L CB -0.591 41.416 42.059 -0.087 0.000 0.890 188 L HN 0.084 nan 8.230 nan 0.000 0.431 189 L N -0.722 120.444 121.223 -0.094 0.000 2.633 189 L HA -0.128 4.211 4.340 -0.001 0.000 0.235 189 L C 1.979 178.732 176.870 -0.195 0.000 1.163 189 L CA 0.739 55.491 54.840 -0.146 0.000 0.859 189 L CB -0.477 41.340 42.059 -0.404 0.000 0.973 189 L HN 0.460 nan 8.230 nan 0.000 0.451 190 E N -0.611 119.484 120.200 -0.175 0.000 2.340 190 E HA 0.068 4.417 4.350 -0.001 0.000 0.198 190 E C 1.687 178.193 176.600 -0.156 0.000 0.961 190 E CA 0.298 56.612 56.400 -0.143 0.000 0.905 190 E CB 0.397 30.009 29.700 -0.146 0.000 0.884 190 E HN 0.446 nan 8.360 nan 0.000 0.491 191 L N -0.456 120.656 121.223 -0.186 0.000 2.731 191 L HA 0.260 4.599 4.340 -0.001 0.000 0.240 191 L C -0.132 176.574 176.870 -0.273 0.000 1.120 191 L CA -0.224 54.497 54.840 -0.198 0.000 0.913 191 L CB 0.538 42.516 42.059 -0.135 0.000 1.213 191 L HN 0.056 nan 8.230 nan 0.000 0.515 192 Y N 0.082 120.113 120.300 -0.447 0.000 2.341 192 Y HA 0.379 4.928 4.550 -0.001 0.000 0.338 192 Y C 0.818 176.417 175.900 -0.502 0.000 0.965 192 Y CA -0.843 56.984 58.100 -0.456 0.000 1.108 192 Y CB 0.781 39.022 38.460 -0.364 0.000 1.180 192 Y HN 0.030 nan 8.280 nan 0.000 0.458 193 H N 3.181 121.818 119.070 -0.720 0.000 2.586 193 H HA 0.181 4.736 4.556 -0.001 0.000 0.273 193 H C 1.772 176.656 175.328 -0.740 0.000 0.997 193 H CA 0.643 56.385 56.048 -0.510 0.000 1.177 193 H CB 0.411 30.013 29.762 -0.267 0.000 1.471 193 H HN 0.982 nan 8.280 nan 0.000 0.538 194 G N 0.113 108.017 108.800 -1.494 0.000 2.564 194 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.216 194 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.216 194 G C 1.021 175.650 174.900 -0.451 0.000 1.124 194 G CA 0.215 44.753 45.100 -0.936 0.000 0.764 194 G HN 0.331 nan 8.290 nan 0.000 0.550 195 F N 0.428 120.221 119.950 -0.262 0.000 2.776 195 F HA 0.226 4.752 4.527 -0.002 0.000 0.300 195 F C 1.161 176.618 175.800 -0.572 0.000 1.116 195 F CA -0.566 57.237 58.000 -0.328 0.000 1.375 195 F CB 0.366 39.174 39.000 -0.320 0.000 1.109 195 F HN 0.120 nan 8.300 nan 0.000 0.585 196 E N 0.293 120.340 120.200 -0.256 0.000 2.398 196 E HA 0.241 4.590 4.350 -0.001 0.000 0.263 196 E C 1.161 177.690 176.600 -0.119 0.000 1.046 196 E CA 0.484 56.766 56.400 -0.196 0.000 0.908 196 E CB 0.558 30.252 29.700 -0.011 0.000 0.963 196 E HN 0.315 nan 8.360 nan 0.000 0.431 197 G N 2.122 110.878 108.800 -0.074 0.000 2.168 197 G HA2 -0.307 3.652 3.960 -0.001 0.000 0.257 197 G HA3 -0.307 3.652 3.960 -0.001 0.000 0.257 197 G C 0.081 174.955 174.900 -0.044 0.000 0.997 197 G CA 0.020 45.097 45.100 -0.039 0.000 0.708 197 G HN 0.383 nan 8.290 nan 0.000 0.520 198 L N -0.361 120.815 121.223 -0.079 0.000 2.418 198 L HA 0.598 4.937 4.340 -0.001 0.000 0.265 198 L C 1.672 178.518 176.870 -0.039 0.000 1.143 198 L CA 0.414 55.222 54.840 -0.054 0.000 0.809 198 L CB 1.263 43.281 42.059 -0.068 0.000 1.124 198 L HN 0.172 nan 8.230 nan 0.000 0.456 199 G N 0.897 109.683 108.800 -0.024 0.000 2.598 199 G HA2 0.070 4.029 3.960 -0.001 0.000 0.225 199 G HA3 0.070 4.029 3.960 -0.001 0.000 0.225 199 G C -0.032 174.851 174.900 -0.027 0.000 1.631 199 G CA 0.085 45.173 45.100 -0.019 0.000 0.821 199 G HN 0.490 nan 8.290 nan 0.000 0.610 200 T N 1.274 115.813 114.554 -0.025 0.000 2.767 200 T HA 0.531 4.880 4.350 -0.001 0.000 0.284 200 T C -1.206 173.470 174.700 -0.039 0.000 0.973 200 T CA -0.141 61.939 62.100 -0.033 0.000 0.996 200 T CB 1.884 70.734 68.868 -0.029 0.000 0.927 200 T HN 0.214 nan 8.240 nan 0.000 0.456 201 L N 5.395 126.580 121.223 -0.063 0.000 2.319 201 L HA 0.659 4.998 4.340 -0.001 0.000 0.281 201 L C -1.049 175.776 176.870 -0.075 0.000 1.005 201 L CA -0.599 54.192 54.840 -0.082 0.000 0.828 201 L CB 1.319 43.272 42.059 -0.177 0.000 1.227 201 L HN 0.417 nan 8.230 nan 0.000 0.415 202 V N 4.247 124.132 119.914 -0.049 0.000 2.398 202 V HA 0.401 4.521 4.120 -0.001 0.000 0.286 202 V C -0.514 175.570 176.094 -0.016 0.000 1.026 202 V CA -0.606 61.672 62.300 -0.037 0.000 0.868 202 V CB 1.456 33.246 31.823 -0.056 0.000 0.982 202 V HN 0.688 nan 8.190 nan 0.000 0.443 203 D N 4.059 124.463 120.400 0.006 0.000 2.412 203 D HA 0.291 4.930 4.640 -0.001 0.000 0.224 203 D C -0.448 175.917 176.300 0.108 0.000 1.093 203 D CA -0.127 53.888 54.000 0.025 0.000 0.850 203 D CB 1.750 42.545 40.800 -0.008 0.000 1.046 203 D HN 0.268 nan 8.370 nan 0.000 0.507 204 V N 3.194 123.177 119.914 0.115 0.000 2.455 204 V HA 0.423 4.542 4.120 -0.001 0.000 0.273 204 V C 1.407 177.587 176.094 0.144 0.000 1.045 204 V CA 0.203 62.629 62.300 0.209 0.000 0.976 204 V CB 0.937 32.846 31.823 0.145 0.000 0.993 204 V HN 0.858 nan 8.190 nan 0.000 0.475 205 G N 4.259 113.124 108.800 0.109 0.000 2.256 205 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.272 205 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.272 205 G C 0.845 175.788 174.900 0.071 0.000 1.076 205 G CA 0.167 45.287 45.100 0.033 0.000 0.882 205 G HN 1.300 nan 8.290 nan 0.000 0.497 206 G N -0.578 108.262 108.800 0.066 0.000 2.679 206 G HA2 0.476 4.435 3.960 -0.001 0.000 0.212 206 G HA3 0.476 4.435 3.960 -0.001 0.000 0.212 206 G C 1.782 176.724 174.900 0.070 0.000 1.137 206 G CA 1.524 46.664 45.100 0.066 0.000 0.787 206 G HN 2.136 nan 8.290 nan 0.000 0.534 207 G N -0.220 108.618 108.800 0.063 0.000 2.556 207 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.283 207 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.283 207 G C 1.404 176.351 174.900 0.079 0.000 1.177 207 G CA 1.782 46.926 45.100 0.072 0.000 0.978 207 G HN 1.241 nan 8.290 nan 0.000 0.554 208 V N -0.923 119.049 119.914 0.097 0.000 3.078 208 V HA 0.374 4.493 4.120 -0.001 0.000 0.265 208 V C 2.434 178.735 176.094 0.344 0.000 1.122 208 V CA 2.098 64.492 62.300 0.158 0.000 1.141 208 V CB -0.716 31.201 31.823 0.156 0.000 0.735 208 V HN 2.965 nan 8.190 nan 0.000 0.498 209 G N -0.820 108.102 108.800 0.203 0.000 2.157 209 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.239 209 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.239 209 G C 0.996 175.694 174.900 -0.337 0.000 0.982 209 G CA 0.519 45.681 45.100 0.104 0.000 0.650 209 G HN 1.393 nan 8.290 nan 0.000 0.527 210 A N -0.327 122.334 122.820 -0.266 0.000 1.978 210 A HA 0.112 4.431 4.320 -0.001 0.000 0.220 210 A C 2.441 179.824 177.584 -0.336 0.000 1.170 210 A CA 2.870 54.667 52.037 -0.400 0.000 0.636 210 A CB -0.729 18.189 19.000 -0.137 0.000 0.810 210 A HN 0.776 nan 8.150 nan 0.000 0.448 211 T N -0.940 113.483 114.554 -0.218 0.000 2.668 211 T HA -0.125 4.224 4.350 -0.001 0.000 0.262 211 T C 1.879 176.448 174.700 -0.218 0.000 1.045 211 T CA 1.510 63.500 62.100 -0.184 0.000 1.152 211 T CB -0.639 68.155 68.868 -0.124 0.000 0.864 211 T HN 0.202 nan 8.240 nan 0.000 0.419 212 V N 1.481 121.265 119.914 -0.217 0.000 2.490 212 V HA -0.126 3.993 4.120 -0.001 0.000 0.250 212 V C 2.594 178.540 176.094 -0.246 0.000 1.061 212 V CA 1.918 64.084 62.300 -0.222 0.000 1.064 212 V CB -1.013 30.708 31.823 -0.170 0.000 0.670 212 V HN 0.525 nan 8.190 nan 0.000 0.461 213 A N -0.143 122.459 122.820 -0.363 0.000 1.877 213 A HA -0.053 4.266 4.320 -0.001 0.000 0.216 213 A C 2.439 179.882 177.584 -0.235 0.000 1.186 213 A CA 2.116 53.916 52.037 -0.396 0.000 0.620 213 A CB -1.024 17.397 19.000 -0.964 0.000 0.822 213 A HN 0.809 nan 8.150 nan 0.000 0.443 214 A N -0.181 122.500 122.820 -0.232 0.000 1.933 214 A HA -0.051 4.268 4.320 -0.001 0.000 0.218 214 A C 2.108 179.646 177.584 -0.075 0.000 1.175 214 A CA 1.487 53.442 52.037 -0.137 0.000 0.628 214 A CB -0.577 18.337 19.000 -0.144 0.000 0.814 214 A HN 0.506 nan 8.150 nan 0.000 0.444 215 I N -0.412 120.097 120.570 -0.102 0.000 2.315 215 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 215 I C 2.908 179.067 176.117 0.069 0.000 1.117 215 I CA 0.967 62.248 61.300 -0.031 0.000 1.404 215 I CB -0.317 37.529 38.000 -0.257 0.000 1.071 215 I HN 0.350 nan 8.210 nan 0.000 0.419 216 A N 0.767 123.573 122.820 -0.024 0.000 1.969 216 A HA -0.079 4.240 4.320 -0.001 0.000 0.218 216 A C 2.521 180.125 177.584 0.034 0.000 1.169 216 A CA 1.608 53.651 52.037 0.009 0.000 0.635 216 A CB -0.625 18.352 19.000 -0.040 0.000 0.810 216 A HN 0.418 nan 8.150 nan 0.000 0.445 217 A N -1.278 121.549 122.820 0.012 0.000 1.969 217 A HA -0.132 4.187 4.320 -0.001 0.000 0.218 217 A C 1.992 179.578 177.584 0.002 0.000 1.169 217 A CA 1.920 53.962 52.037 0.007 0.000 0.635 217 A CB -0.720 18.279 19.000 -0.001 0.000 0.810 217 A HN 0.698 nan 8.150 nan 0.000 0.445 218 H N -2.364 116.644 119.070 -0.103 0.000 2.436 218 H HA 0.061 4.616 4.556 -0.001 0.000 0.294 218 H C -0.632 174.454 175.328 -0.403 0.000 1.048 218 H CA 1.101 56.989 56.048 -0.267 0.000 1.353 218 H CB -0.029 29.534 29.762 -0.332 0.000 1.414 218 H HN 0.482 nan 8.280 nan 0.000 0.536 219 Y N 0.558 120.861 120.300 0.006 0.000 2.646 219 Y HA 0.251 4.800 4.550 -0.002 0.000 0.334 219 Y C -1.713 174.168 175.900 -0.032 0.000 1.004 219 Y CA -2.644 55.438 58.100 -0.029 0.000 1.301 219 Y CB 1.532 40.008 38.460 0.027 0.000 1.093 219 Y HN 0.143 nan 8.280 nan 0.000 0.530 220 P HA -0.171 nan 4.420 nan 0.000 0.226 220 P C 1.163 178.489 177.300 0.043 0.000 1.146 220 P CA 1.548 64.668 63.100 0.035 0.000 0.773 220 P CB 0.090 31.790 31.700 0.000 0.000 0.772 221 T N -3.862 110.733 114.554 0.067 0.000 3.129 221 T HA 0.168 4.517 4.350 -0.001 0.000 0.251 221 T C 0.907 175.624 174.700 0.028 0.000 1.117 221 T CA -0.164 61.961 62.100 0.041 0.000 1.034 221 T CB -0.504 68.389 68.868 0.042 0.000 0.968 221 T HN -0.005 nan 8.240 nan 0.000 0.526 222 I N 1.577 122.170 120.570 0.039 0.000 2.440 222 I HA 0.328 4.497 4.170 -0.001 0.000 0.294 222 I C 0.040 176.151 176.117 -0.011 0.000 0.995 222 I CA -0.911 60.390 61.300 0.001 0.000 1.306 222 I CB 1.387 39.382 38.000 -0.009 0.000 1.407 222 I HN -0.034 nan 8.210 nan 0.000 0.501 223 K N 4.812 125.196 120.400 -0.026 0.000 2.334 223 K HA 0.413 4.732 4.320 -0.001 0.000 0.265 223 K C -0.002 176.570 176.600 -0.048 0.000 1.039 223 K CA -0.367 55.903 56.287 -0.028 0.000 0.920 223 K CB 1.579 34.066 32.500 -0.022 0.000 1.160 223 K HN 0.795 nan 8.250 nan 0.000 0.451 224 G N 1.475 110.240 108.800 -0.058 0.000 2.377 224 G HA2 0.456 4.415 3.960 -0.001 0.000 0.299 224 G HA3 0.456 4.415 3.960 -0.001 0.000 0.299 224 G C -0.732 174.124 174.900 -0.074 0.000 1.150 224 G CA -0.403 44.647 45.100 -0.082 0.000 0.847 224 G HN 0.325 nan 8.290 nan 0.000 0.501 225 V N 2.001 121.876 119.914 -0.065 0.000 2.531 225 V HA 0.321 4.441 4.120 -0.001 0.000 0.301 225 V C -0.549 175.541 176.094 -0.006 0.000 1.034 225 V CA -1.086 61.194 62.300 -0.034 0.000 0.865 225 V CB 1.853 33.668 31.823 -0.013 0.000 0.995 225 V HN 0.771 nan 8.190 nan 0.000 0.424 226 N N 3.506 122.212 118.700 0.010 0.000 2.444 226 N HA 0.482 5.222 4.740 -0.001 0.000 0.262 226 N C -1.438 174.204 175.510 0.220 0.000 0.974 226 N CA -0.296 52.810 53.050 0.093 0.000 0.933 226 N CB 1.009 39.559 38.487 0.106 0.000 1.137 226 N HN 0.512 nan 8.380 nan 0.000 0.498 227 F N 3.329 123.295 119.950 0.027 0.000 2.467 227 F HA 0.571 5.097 4.527 -0.001 0.000 0.336 227 F C -0.344 175.457 175.800 0.002 0.000 1.123 227 F CA -0.407 57.602 58.000 0.015 0.000 0.964 227 F CB 1.048 40.040 39.000 -0.013 0.000 1.136 227 F HN 0.453 nan 8.300 nan 0.000 0.447 228 D N 3.573 123.602 120.400 -0.618 0.000 2.970 228 D HA 0.296 4.935 4.640 -0.001 0.000 0.344 228 D C -1.240 174.713 176.300 -0.578 0.000 1.365 228 D CA -0.399 53.285 54.000 -0.526 0.000 0.910 228 D CB 1.480 42.146 40.800 -0.225 0.000 1.445 228 D HN 0.492 nan 8.370 nan 0.000 0.532 229 L N 1.698 122.690 121.223 -0.385 0.000 2.439 229 L HA 0.170 4.509 4.340 -0.001 0.000 0.269 229 L C -1.322 175.409 176.870 -0.231 0.000 1.179 229 L CA -1.178 53.494 54.840 -0.280 0.000 0.828 229 L CB 0.497 42.440 42.059 -0.193 0.000 1.106 229 L HN 0.325 nan 8.230 nan 0.000 0.467 230 P HA -0.241 nan 4.420 nan 0.000 0.215 230 P C 1.341 178.621 177.300 -0.033 0.000 1.163 230 P CA 1.802 64.869 63.100 -0.055 0.000 0.894 230 P CB -0.015 31.689 31.700 0.006 0.000 0.791 231 H N -1.811 117.240 119.070 -0.031 0.000 2.421 231 H HA -0.051 4.504 4.556 -0.001 0.000 0.298 231 H C 1.476 176.790 175.328 -0.022 0.000 1.087 231 H CA 1.181 57.218 56.048 -0.020 0.000 1.330 231 H CB -1.275 28.485 29.762 -0.003 0.000 1.388 231 H HN -0.089 nan 8.280 nan 0.000 0.526 232 V N 1.549 121.065 119.914 -0.664 0.000 2.307 232 V HA -0.217 3.902 4.120 -0.001 0.000 0.245 232 V C 2.655 178.620 176.094 -0.216 0.000 1.045 232 V CA 1.828 63.857 62.300 -0.451 0.000 1.024 232 V CB -0.677 30.898 31.823 -0.412 0.000 0.651 232 V HN 0.695 nan 8.190 nan 0.000 0.449 233 I N -0.981 119.472 120.570 -0.195 0.000 2.394 233 I HA -0.135 4.034 4.170 -0.001 0.000 0.251 233 I C 2.462 178.445 176.117 -0.223 0.000 1.136 233 I CA 2.028 63.210 61.300 -0.197 0.000 1.425 233 I CB -0.757 37.183 38.000 -0.099 0.000 1.079 233 I HN 0.201 nan 8.210 nan 0.000 0.425 234 S N 0.974 116.597 115.700 -0.130 0.000 2.419 234 S HA -0.179 4.290 4.470 -0.001 0.000 0.233 234 S C 1.778 176.324 174.600 -0.089 0.000 1.016 234 S CA 1.686 59.834 58.200 -0.087 0.000 0.974 234 S CB -0.498 62.688 63.200 -0.023 0.000 0.786 234 S HN 0.714 nan 8.310 nan 0.000 0.492 235 E N 0.589 120.738 120.200 -0.084 0.000 2.479 235 E HA 0.340 4.689 4.350 -0.001 0.000 0.193 235 E C 0.444 176.985 176.600 -0.099 0.000 1.049 235 E CA 0.128 56.492 56.400 -0.059 0.000 0.870 235 E CB 0.396 30.093 29.700 -0.005 0.000 0.944 235 E HN 0.542 nan 8.360 nan 0.000 0.492 236 A N 2.913 125.625 122.820 -0.179 0.000 2.327 236 A HA 0.352 4.671 4.320 -0.001 0.000 0.283 236 A C -2.112 175.303 177.584 -0.281 0.000 1.127 236 A CA -1.360 50.550 52.037 -0.212 0.000 0.810 236 A CB 0.113 18.925 19.000 -0.313 0.000 1.066 236 A HN -0.069 nan 8.150 nan 0.000 0.492 237 P HA 0.207 nan 4.420 nan 0.000 0.276 237 P C -0.917 176.058 177.300 -0.541 0.000 1.261 237 P CA -0.343 62.517 63.100 -0.401 0.000 0.800 237 P CB 0.534 31.967 31.700 -0.446 0.000 1.066 238 Q N 0.155 119.714 119.800 -0.401 0.000 2.259 238 Q HA 0.470 4.809 4.340 -0.001 0.000 0.246 238 Q C -0.605 175.130 176.000 -0.441 0.000 0.920 238 Q CA 0.110 55.774 55.803 -0.231 0.000 0.895 238 Q CB 0.352 29.043 28.738 -0.079 0.000 1.220 238 Q HN 0.370 nan 8.270 nan 0.000 0.439 239 F N 0.816 120.810 119.950 0.073 0.000 2.588 239 F HA 0.446 4.972 4.527 -0.002 0.000 0.314 239 F C -1.913 173.880 175.800 -0.013 0.000 1.069 239 F CA -2.420 55.591 58.000 0.019 0.000 0.931 239 F CB 1.295 40.295 39.000 0.000 0.000 1.260 239 F HN 0.294 nan 8.300 nan 0.000 0.465 240 P HA 0.286 nan 4.420 nan 0.000 0.276 240 P C 0.473 177.812 177.300 0.066 0.000 1.235 240 P CA 0.422 63.579 63.100 0.094 0.000 0.772 240 P CB 0.764 32.508 31.700 0.072 0.000 0.871 241 G N 1.439 110.260 108.800 0.034 0.000 2.155 241 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.257 241 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.257 241 G C -0.025 174.867 174.900 -0.013 0.000 0.983 241 G CA -0.039 45.066 45.100 0.009 0.000 0.676 241 G HN 0.518 nan 8.290 nan 0.000 0.528 242 V N 0.684 120.593 119.914 -0.008 0.000 2.495 242 V HA 0.701 4.820 4.120 -0.001 0.000 0.298 242 V C 0.175 176.191 176.094 -0.130 0.000 1.031 242 V CA -0.253 62.001 62.300 -0.077 0.000 0.871 242 V CB 2.039 33.819 31.823 -0.070 0.000 0.988 242 V HN 0.257 nan 8.190 nan 0.000 0.432 243 T N 4.149 118.619 114.554 -0.139 0.000 2.770 243 T HA 0.453 4.802 4.350 -0.001 0.000 0.283 243 T C -0.431 174.203 174.700 -0.109 0.000 0.988 243 T CA -0.420 61.625 62.100 -0.092 0.000 0.957 243 T CB 0.287 69.144 68.868 -0.019 0.000 0.930 243 T HN 0.587 nan 8.240 nan 0.000 0.443 244 H N 1.770 120.886 119.070 0.078 0.000 2.610 244 H HA 0.516 5.071 4.556 -0.001 0.000 0.336 244 H C -0.374 175.003 175.328 0.082 0.000 1.087 244 H CA -0.250 55.846 56.048 0.080 0.000 1.405 244 H CB 1.256 31.055 29.762 0.062 0.000 1.460 244 H HN 0.270 nan 8.280 nan 0.000 0.538 245 V N 2.134 122.192 119.914 0.239 0.000 2.686 245 V HA 0.406 4.525 4.120 -0.001 0.000 0.306 245 V C 0.545 176.740 176.094 0.169 0.000 1.065 245 V CA -0.998 61.440 62.300 0.231 0.000 0.894 245 V CB 2.112 34.120 31.823 0.308 0.000 1.004 245 V HN 0.938 nan 8.190 nan 0.000 0.424 246 G N 1.456 110.305 108.800 0.081 0.000 2.410 246 G HA2 0.844 4.804 3.960 -0.001 0.000 0.330 246 G HA3 0.844 4.804 3.960 -0.001 0.000 0.330 246 G C 0.019 174.902 174.900 -0.028 0.000 1.142 246 G CA 0.107 45.160 45.100 -0.078 0.000 0.902 246 G HN 1.318 nan 8.290 nan 0.000 0.491 247 G N -0.323 108.339 108.800 -0.230 0.000 2.441 247 G HA2 0.408 4.368 3.960 -0.001 0.000 0.225 247 G HA3 0.408 4.368 3.960 -0.001 0.000 0.225 247 G C -2.075 172.752 174.900 -0.121 0.000 1.200 247 G CA -0.238 44.853 45.100 -0.014 0.000 0.947 247 G HN 0.744 nan 8.290 nan 0.000 0.484 248 D N 0.424 120.883 120.400 0.099 0.000 2.479 248 D HA 0.320 4.959 4.640 -0.001 0.000 0.246 248 D C 1.724 178.103 176.300 0.131 0.000 1.336 248 D CA -0.379 53.644 54.000 0.040 0.000 0.967 248 D CB 1.091 41.942 40.800 0.085 0.000 1.275 248 D HN 0.585 nan 8.370 nan 0.000 0.577 249 M N 1.087 120.694 119.600 0.013 0.000 2.260 249 M HA -0.096 4.383 4.480 -0.001 0.000 0.261 249 M C 0.500 176.664 176.300 -0.228 0.000 1.066 249 M CA 1.434 56.724 55.300 -0.018 0.000 1.082 249 M CB -0.498 31.972 32.600 -0.216 0.000 1.388 249 M HN 0.127 nan 8.290 nan 0.000 0.419 250 F N 1.472 121.421 119.950 -0.001 0.000 2.502 250 F HA 0.076 4.602 4.527 -0.001 0.000 0.298 250 F C 2.196 177.999 175.800 0.006 0.000 1.111 250 F CA 0.969 58.950 58.000 -0.032 0.000 1.445 250 F CB -0.472 38.478 39.000 -0.084 0.000 1.081 250 F HN 0.188 nan 8.300 nan 0.000 0.558 251 K N -0.074 120.420 120.400 0.157 0.000 2.244 251 K HA 0.093 4.412 4.320 -0.001 0.000 0.200 251 K C 0.294 176.938 176.600 0.074 0.000 1.052 251 K CA 0.795 57.150 56.287 0.113 0.000 0.980 251 K CB 0.427 32.991 32.500 0.106 0.000 0.838 251 K HN 0.330 nan 8.250 nan 0.000 0.481 252 E N -0.401 119.835 120.200 0.060 0.000 2.381 252 E HA 0.206 4.556 4.350 -0.001 0.000 0.281 252 E C -1.366 175.163 176.600 -0.117 0.000 1.151 252 E CA -0.959 55.436 56.400 -0.008 0.000 0.904 252 E CB 1.133 30.826 29.700 -0.010 0.000 1.234 252 E HN -0.095 nan 8.360 nan 0.000 0.427 253 V N -1.736 118.029 119.914 -0.248 0.000 2.914 253 V HA 0.725 4.845 4.120 -0.001 0.000 0.314 253 V C -2.696 173.096 176.094 -0.504 0.000 1.084 253 V CA -2.288 59.651 62.300 -0.600 0.000 0.963 253 V CB 1.102 32.687 31.823 -0.396 0.000 1.025 253 V HN 0.648 nan 8.190 nan 0.000 0.432 254 P HA 0.159 nan 4.420 nan 0.000 0.267 254 P C -0.042 177.133 177.300 -0.209 0.000 1.200 254 P CA 0.454 63.343 63.100 -0.352 0.000 0.772 254 P CB 0.466 31.973 31.700 -0.322 0.000 0.855 255 S N 0.845 116.468 115.700 -0.129 0.000 2.592 255 S HA 0.633 5.102 4.470 -0.001 0.000 0.271 255 S C 0.166 174.725 174.600 -0.068 0.000 1.326 255 S CA 0.465 58.614 58.200 -0.085 0.000 1.024 255 S CB -0.305 62.858 63.200 -0.062 0.000 0.921 255 S HN 0.663 nan 8.310 nan 0.000 0.527 256 G N 1.998 110.769 108.800 -0.049 0.000 2.506 256 G HA2 0.298 4.257 3.960 -0.001 0.000 0.292 256 G HA3 0.298 4.257 3.960 -0.001 0.000 0.292 256 G C -0.539 174.351 174.900 -0.017 0.000 1.425 256 G CA -0.530 44.550 45.100 -0.034 0.000 0.788 256 G HN 0.561 nan 8.290 nan 0.000 0.490 257 D N -0.558 119.838 120.400 -0.006 0.000 2.183 257 D HA 0.099 4.738 4.640 -0.001 0.000 0.205 257 D C 0.587 176.909 176.300 0.037 0.000 0.962 257 D CA 1.413 55.420 54.000 0.012 0.000 0.849 257 D CB 0.471 41.277 40.800 0.011 0.000 0.978 257 D HN 0.265 nan 8.370 nan 0.000 0.488 258 T N 0.445 115.024 114.554 0.042 0.000 2.912 258 T HA 0.512 4.862 4.350 -0.001 0.000 0.299 258 T C -0.329 174.405 174.700 0.057 0.000 1.052 258 T CA -0.516 61.631 62.100 0.078 0.000 0.996 258 T CB 2.426 71.381 68.868 0.144 0.000 1.070 258 T HN -0.173 nan 8.240 nan 0.000 0.465 259 I N 2.903 123.511 120.570 0.062 0.000 2.474 259 I HA 0.531 4.700 4.170 -0.001 0.000 0.294 259 I C -1.086 175.055 176.117 0.041 0.000 1.005 259 I CA -1.032 60.290 61.300 0.037 0.000 1.113 259 I CB 1.888 39.910 38.000 0.036 0.000 1.289 259 I HN 0.334 nan 8.210 nan 0.000 0.436 260 L N 7.580 128.821 121.223 0.030 0.000 2.346 260 L HA 0.633 4.972 4.340 -0.001 0.000 0.276 260 L C -1.083 175.794 176.870 0.012 0.000 1.006 260 L CA -0.153 54.704 54.840 0.028 0.000 0.817 260 L CB 1.508 43.583 42.059 0.026 0.000 1.272 260 L HN 0.534 nan 8.230 nan 0.000 0.421 261 M N 5.661 125.255 119.600 -0.011 0.000 2.098 261 M HA 0.337 4.817 4.480 -0.001 0.000 0.265 261 M C -1.097 175.212 176.300 0.014 0.000 0.940 261 M CA -0.463 54.852 55.300 0.024 0.000 1.007 261 M CB 1.690 34.314 32.600 0.040 0.000 1.823 261 M HN 0.533 nan 8.290 nan 0.000 0.453 262 K N 2.873 123.297 120.400 0.040 0.000 2.240 262 K HA 0.216 4.535 4.320 -0.001 0.000 0.271 262 K C -0.612 176.104 176.600 0.193 0.000 1.018 262 K CA 0.011 56.308 56.287 0.017 0.000 0.874 262 K CB 0.886 33.350 32.500 -0.059 0.000 1.098 262 K HN 0.655 nan 8.250 nan 0.000 0.458 263 W N 4.177 125.421 121.300 -0.094 0.000 4.849 263 W HA -0.253 4.407 4.660 -0.001 0.000 0.358 263 W C -0.013 176.605 176.519 0.164 0.000 1.331 263 W CA 0.085 57.307 57.345 -0.205 0.000 0.844 263 W CB -1.761 27.654 29.460 -0.075 0.000 2.434 263 W HN 0.578 nan 8.180 nan 0.000 1.458 264 I N -0.978 119.830 120.570 0.397 0.000 2.726 264 I HA -0.121 4.048 4.170 -0.001 0.000 0.243 264 I C 2.507 178.987 176.117 0.605 0.000 1.082 264 I CA 0.700 62.284 61.300 0.473 0.000 1.447 264 I CB -1.437 36.756 38.000 0.322 0.000 1.250 264 I HN -0.113 nan 8.210 nan 0.000 0.453 265 L N 1.153 122.673 121.223 0.495 0.000 2.081 265 L HA -0.259 4.080 4.340 -0.001 0.000 0.212 265 L C 2.654 179.842 176.870 0.530 0.000 1.080 265 L CA 2.113 57.268 54.840 0.526 0.000 0.754 265 L CB -1.296 41.039 42.059 0.461 0.000 0.893 265 L HN 0.535 nan 8.230 nan 0.000 0.433 266 H N -1.881 117.369 119.070 0.300 0.000 2.543 266 H HA -0.105 4.451 4.556 -0.001 0.000 0.286 266 H C 1.156 176.513 175.328 0.048 0.000 1.037 266 H CA 0.735 56.882 56.048 0.164 0.000 1.250 266 H CB -0.148 29.698 29.762 0.139 0.000 1.373 266 H HN 0.307 nan 8.280 nan 0.000 0.580 267 D N -0.067 120.394 120.400 0.102 0.000 2.323 267 D HA 0.003 4.642 4.640 -0.001 0.000 0.209 267 D C -0.302 175.657 176.300 -0.569 0.000 0.973 267 D CA 0.482 54.266 54.000 -0.360 0.000 0.874 267 D CB 0.139 40.749 40.800 -0.317 0.000 0.930 267 D HN 0.445 nan 8.370 nan 0.000 0.521 268 W N 0.623 122.005 121.300 0.136 0.000 2.820 268 W HA 0.340 5.000 4.660 -0.001 0.000 0.350 268 W C 0.528 177.114 176.519 0.112 0.000 1.116 268 W CA -0.970 56.435 57.345 0.100 0.000 1.146 268 W CB 0.480 30.062 29.460 0.204 0.000 1.433 268 W HN -0.363 nan 8.180 nan 0.000 0.561 269 S N -0.038 115.905 115.700 0.405 0.000 2.600 269 S HA 0.028 4.497 4.470 -0.001 0.000 0.265 269 S C 0.543 175.317 174.600 0.291 0.000 1.325 269 S CA -0.043 58.332 58.200 0.292 0.000 1.002 269 S CB 0.860 64.244 63.200 0.305 0.000 0.921 269 S HN 0.504 nan 8.310 nan 0.000 0.554 270 D N 0.598 121.106 120.400 0.180 0.000 2.149 270 D HA -0.121 4.518 4.640 -0.001 0.000 0.198 270 D C 1.904 178.285 176.300 0.135 0.000 0.990 270 D CA 1.647 55.734 54.000 0.144 0.000 0.839 270 D CB -0.357 40.496 40.800 0.087 0.000 0.948 270 D HN 0.720 nan 8.370 nan 0.000 0.460 271 Q N -0.147 119.713 119.800 0.099 0.000 2.079 271 Q HA -0.151 4.188 4.340 -0.001 0.000 0.200 271 Q C 1.694 177.680 176.000 -0.024 0.000 0.974 271 Q CA 1.666 57.473 55.803 0.006 0.000 0.840 271 Q CB -0.368 28.325 28.738 -0.074 0.000 0.898 271 Q HN 0.487 nan 8.270 nan 0.000 0.430 272 H N -1.597 117.491 119.070 0.031 0.000 2.353 272 H HA -0.075 4.480 4.556 -0.001 0.000 0.300 272 H C 2.095 177.519 175.328 0.161 0.000 1.090 272 H CA 1.745 57.756 56.048 -0.061 0.000 1.327 272 H CB -0.206 29.491 29.762 -0.107 0.000 1.383 272 H HN 0.338 nan 8.280 nan 0.000 0.508 273 C N 0.273 119.784 119.300 0.352 0.000 2.425 273 C HA -0.075 4.384 4.460 -0.001 0.000 0.277 273 C C 3.025 178.171 174.990 0.261 0.000 1.280 273 C CA 0.796 60.013 59.018 0.332 0.000 1.744 273 C CB -1.066 26.865 27.740 0.318 0.000 1.989 273 C HN 0.692 nan 8.230 nan 0.000 0.491 274 A N 0.380 123.312 122.820 0.188 0.000 1.902 274 A HA -0.173 4.147 4.320 -0.001 0.000 0.217 274 A C 2.205 179.871 177.584 0.136 0.000 1.181 274 A CA 2.509 54.631 52.037 0.140 0.000 0.623 274 A CB -1.067 17.979 19.000 0.078 0.000 0.818 274 A HN 0.550 nan 8.150 nan 0.000 0.443 275 T N 0.085 114.716 114.554 0.129 0.000 2.708 275 T HA -0.129 4.220 4.350 -0.001 0.000 0.266 275 T C 1.859 176.681 174.700 0.205 0.000 1.037 275 T CA 1.522 63.705 62.100 0.138 0.000 1.146 275 T CB -0.395 68.542 68.868 0.116 0.000 0.865 275 T HN 0.313 nan 8.240 nan 0.000 0.435 276 L N 1.120 122.509 121.223 0.277 0.000 2.012 276 L HA 0.026 4.365 4.340 -0.001 0.000 0.210 276 L C 2.164 179.154 176.870 0.200 0.000 1.073 276 L CA 1.645 56.599 54.840 0.190 0.000 0.748 276 L CB -0.858 41.293 42.059 0.153 0.000 0.891 276 L HN 0.257 nan 8.230 nan 0.000 0.431 277 L N -0.758 120.625 121.223 0.266 0.000 2.131 277 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 277 L C 2.567 179.652 176.870 0.359 0.000 1.092 277 L CA 1.259 56.323 54.840 0.374 0.000 0.759 277 L CB -0.551 41.778 42.059 0.449 0.000 0.903 277 L HN 0.269 nan 8.230 nan 0.000 0.435 278 K N 0.581 121.110 120.400 0.216 0.000 2.026 278 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 278 K C 1.852 178.548 176.600 0.161 0.000 1.048 278 K CA 1.353 57.717 56.287 0.129 0.000 0.929 278 K CB -0.103 32.433 32.500 0.060 0.000 0.713 278 K HN 0.153 nan 8.250 nan 0.000 0.439 279 N N -0.080 118.705 118.700 0.142 0.000 2.166 279 N HA -0.154 4.585 4.740 -0.001 0.000 0.186 279 N C 1.721 177.300 175.510 0.115 0.000 1.019 279 N CA 1.407 54.518 53.050 0.102 0.000 0.856 279 N CB -0.670 37.857 38.487 0.066 0.000 0.993 279 N HN 0.255 nan 8.380 nan 0.000 0.426 280 C N -0.238 119.173 119.300 0.184 0.000 2.446 280 C HA -0.062 4.397 4.460 -0.001 0.000 0.277 280 C C 2.446 177.592 174.990 0.260 0.000 1.275 280 C CA -0.169 58.974 59.018 0.207 0.000 1.727 280 C CB -1.283 26.625 27.740 0.281 0.000 2.010 280 C HN 0.453 nan 8.230 nan 0.000 0.486 281 Y N 2.495 122.908 120.300 0.188 0.000 2.081 281 Y HA -0.251 4.299 4.550 -0.001 0.000 0.280 281 Y C 2.164 178.044 175.900 -0.033 0.000 1.163 281 Y CA 2.214 60.301 58.100 -0.021 0.000 1.135 281 Y CB -0.397 37.876 38.460 -0.311 0.000 0.970 281 Y HN 0.351 nan 8.280 nan 0.000 0.498 282 D N -0.102 120.408 120.400 0.183 0.000 2.178 282 D HA -0.123 4.516 4.640 -0.001 0.000 0.201 282 D C 1.878 178.175 176.300 -0.005 0.000 0.980 282 D CA 1.345 55.397 54.000 0.086 0.000 0.842 282 D CB -0.444 40.410 40.800 0.091 0.000 0.948 282 D HN 0.464 nan 8.370 nan 0.000 0.472 283 A N -0.057 122.761 122.820 -0.004 0.000 2.251 283 A HA 0.205 4.524 4.320 -0.001 0.000 0.209 283 A C 0.870 178.427 177.584 -0.045 0.000 1.187 283 A CA -0.003 52.013 52.037 -0.036 0.000 0.823 283 A CB -0.091 18.877 19.000 -0.054 0.000 0.846 283 A HN 0.107 nan 8.150 nan 0.000 0.486 284 L N 0.750 121.934 121.223 -0.066 0.000 2.330 284 L HA 0.422 4.761 4.340 -0.001 0.000 0.271 284 L C -2.139 174.654 176.870 -0.128 0.000 1.013 284 L CA -2.457 52.339 54.840 -0.073 0.000 0.816 284 L CB 1.991 44.030 42.059 -0.034 0.000 1.287 284 L HN 0.049 nan 8.230 nan 0.000 0.435 285 P HA 0.112 nan 4.420 nan 0.000 0.277 285 P C 0.118 177.316 177.300 -0.169 0.000 1.271 285 P CA -0.404 62.629 63.100 -0.113 0.000 0.795 285 P CB 0.899 32.560 31.700 -0.064 0.000 1.101 286 A N 0.458 123.143 122.820 -0.224 0.000 1.997 286 A HA -0.224 4.095 4.320 -0.001 0.000 0.221 286 A C 1.379 178.779 177.584 -0.308 0.000 1.172 286 A CA 1.819 53.659 52.037 -0.329 0.000 0.645 286 A CB -1.701 17.024 19.000 -0.459 0.000 0.813 286 A HN 0.737 nan 8.150 nan 0.000 0.454 287 H N -1.648 117.406 119.070 -0.027 0.000 2.512 287 H HA 0.374 4.929 4.556 -0.001 0.000 0.276 287 H C 1.221 176.561 175.328 0.021 0.000 1.126 287 H CA -0.446 55.605 56.048 0.005 0.000 1.060 287 H CB 0.365 30.132 29.762 0.008 0.000 1.646 287 H HN 0.493 nan 8.280 nan 0.000 0.571 288 G N 1.184 110.038 108.800 0.090 0.000 2.653 288 G HA2 0.360 4.320 3.960 -0.001 0.000 0.265 288 G HA3 0.360 4.320 3.960 -0.001 0.000 0.265 288 G C -0.381 174.605 174.900 0.145 0.000 1.237 288 G CA -0.543 44.610 45.100 0.087 0.000 0.946 288 G HN 0.369 nan 8.290 nan 0.000 0.522 289 K N -2.297 118.187 120.400 0.141 0.000 2.556 289 K HA 0.593 4.912 4.320 -0.001 0.000 0.274 289 K C -1.911 174.741 176.600 0.087 0.000 0.966 289 K CA -0.944 55.435 56.287 0.153 0.000 0.865 289 K CB 1.954 34.525 32.500 0.117 0.000 1.444 289 K HN 0.281 nan 8.250 nan 0.000 0.433 290 V N 1.773 121.671 119.914 -0.026 0.000 2.435 290 V HA 0.368 4.487 4.120 -0.001 0.000 0.290 290 V C -0.858 175.108 176.094 -0.213 0.000 1.030 290 V CA -0.721 61.507 62.300 -0.120 0.000 0.881 290 V CB 1.649 33.324 31.823 -0.247 0.000 0.983 290 V HN 0.560 nan 8.190 nan 0.000 0.445 291 V N 6.893 126.712 119.914 -0.158 0.000 2.378 291 V HA 0.460 4.579 4.120 -0.001 0.000 0.288 291 V C -0.144 175.787 176.094 -0.271 0.000 1.016 291 V CA -0.430 61.734 62.300 -0.227 0.000 0.840 291 V CB 1.471 33.220 31.823 -0.124 0.000 0.994 291 V HN 0.610 nan 8.190 nan 0.000 0.431 292 L N 4.942 125.919 121.223 -0.411 0.000 2.343 292 L HA 0.685 5.024 4.340 -0.001 0.000 0.275 292 L C -0.530 176.154 176.870 -0.311 0.000 1.056 292 L CA -0.857 53.774 54.840 -0.349 0.000 0.804 292 L CB 1.939 43.711 42.059 -0.480 0.000 1.203 292 L HN 0.312 nan 8.230 nan 0.000 0.440 293 V N 2.551 122.331 119.914 -0.223 0.000 2.357 293 V HA 0.441 4.560 4.120 -0.001 0.000 0.281 293 V C -0.306 175.684 176.094 -0.173 0.000 1.015 293 V CA -0.510 61.656 62.300 -0.224 0.000 0.827 293 V CB 1.218 32.901 31.823 -0.233 0.000 1.018 293 V HN 0.733 nan 8.190 nan 0.000 0.432 294 Q N 1.889 121.619 119.800 -0.116 0.000 2.565 294 Q HA 0.521 4.860 4.340 -0.001 0.000 0.294 294 Q C -1.108 174.991 176.000 0.166 0.000 1.005 294 Q CA -0.543 55.282 55.803 0.038 0.000 0.771 294 Q CB 2.625 31.385 28.738 0.037 0.000 1.486 294 Q HN 0.650 nan 8.270 nan 0.000 0.422 295 C N 0.802 120.285 119.300 0.305 0.000 2.422 295 C HA 0.653 5.112 4.460 -0.001 0.000 0.364 295 C C 0.394 175.555 174.990 0.285 0.000 1.251 295 C CA -0.344 58.886 59.018 0.353 0.000 2.441 295 C CB -0.099 27.846 27.740 0.343 0.000 2.393 295 C HN 0.525 nan 8.230 nan 0.000 0.606 296 I N 1.846 122.545 120.570 0.215 0.000 2.478 296 I HA 0.258 4.428 4.170 -0.001 0.000 0.287 296 I C -0.539 175.606 176.117 0.047 0.000 1.042 296 I CA -0.329 61.014 61.300 0.073 0.000 1.067 296 I CB 1.142 38.937 38.000 -0.343 0.000 1.233 296 I HN 0.462 nan 8.210 nan 0.000 0.431 297 L N 8.130 129.328 121.223 -0.042 0.000 2.559 297 L HA 0.134 4.473 4.340 -0.001 0.000 0.274 297 L C -1.889 175.009 176.870 0.046 0.000 1.205 297 L CA -1.278 53.464 54.840 -0.164 0.000 0.907 297 L CB -0.044 41.535 42.059 -0.800 0.000 1.153 297 L HN 0.279 nan 8.230 nan 0.000 0.490 298 P HA 0.096 nan 4.420 nan 0.000 0.276 298 P C -0.565 176.947 177.300 0.352 0.000 1.230 298 P CA -0.313 62.905 63.100 0.198 0.000 0.776 298 P CB 1.378 33.141 31.700 0.105 0.000 0.888 299 V N 4.041 124.117 119.914 0.271 0.000 2.530 299 V HA 0.060 4.179 4.120 -0.001 0.000 0.282 299 V C 1.126 177.306 176.094 0.144 0.000 1.048 299 V CA 0.001 62.420 62.300 0.199 0.000 0.997 299 V CB -0.401 31.470 31.823 0.080 0.000 0.987 299 V HN 0.799 nan 8.190 nan 0.000 0.477 300 N N 3.687 122.467 118.700 0.134 0.000 2.678 300 N HA -0.137 4.602 4.740 -0.001 0.000 0.268 300 N C -1.798 173.782 175.510 0.117 0.000 1.010 300 N CA 0.434 53.547 53.050 0.106 0.000 0.784 300 N CB -0.315 38.207 38.487 0.058 0.000 0.905 300 N HN 0.647 nan 8.380 nan 0.000 0.552 301 P HA 0.241 nan 4.420 nan 0.000 0.282 301 P C -0.591 176.778 177.300 0.115 0.000 1.287 301 P CA -0.224 62.957 63.100 0.135 0.000 0.792 301 P CB 0.879 32.681 31.700 0.170 0.000 1.163 302 E N -0.845 119.405 120.200 0.082 0.000 2.222 302 E HA 0.544 4.893 4.350 -0.001 0.000 0.267 302 E C -0.566 176.079 176.600 0.075 0.000 0.963 302 E CA -1.159 55.282 56.400 0.068 0.000 0.837 302 E CB 1.544 31.267 29.700 0.039 0.000 1.183 302 E HN 0.472 nan 8.360 nan 0.000 0.403 303 A N 2.849 125.714 122.820 0.076 0.000 2.395 303 A HA 0.330 4.650 4.320 -0.001 0.000 0.286 303 A C -0.426 177.183 177.584 0.043 0.000 1.193 303 A CA -0.178 51.908 52.037 0.082 0.000 0.852 303 A CB -0.806 18.246 19.000 0.086 0.000 1.118 303 A HN 0.669 nan 8.150 nan 0.000 0.524 304 N N 1.491 120.204 118.700 0.022 0.000 3.116 304 N HA 0.465 5.204 4.740 -0.001 0.000 0.244 304 N C -3.003 172.485 175.510 -0.037 0.000 1.485 304 N CA -1.627 51.420 53.050 -0.006 0.000 0.884 304 N CB 0.646 39.122 38.487 -0.019 0.000 1.415 304 N HN -0.031 nan 8.380 nan 0.000 0.524 305 P HA -0.143 nan 4.420 nan 0.000 0.219 305 P C 0.977 178.204 177.300 -0.121 0.000 1.146 305 P CA 1.380 64.435 63.100 -0.074 0.000 0.808 305 P CB 0.234 31.905 31.700 -0.048 0.000 0.779 306 S N -0.653 114.981 115.700 -0.110 0.000 2.345 306 S HA -0.109 4.360 4.470 -0.001 0.000 0.219 306 S C 2.093 176.580 174.600 -0.188 0.000 1.031 306 S CA 1.779 59.907 58.200 -0.121 0.000 0.984 306 S CB -0.909 62.233 63.200 -0.097 0.000 0.874 306 S HN 0.236 nan 8.310 nan 0.000 0.451 307 S N 0.969 116.534 115.700 -0.225 0.000 2.371 307 S HA -0.062 4.407 4.470 -0.001 0.000 0.224 307 S C 1.960 176.152 174.600 -0.681 0.000 1.029 307 S CA 0.822 58.741 58.200 -0.468 0.000 0.978 307 S CB -0.790 62.234 63.200 -0.293 0.000 0.833 307 S HN 0.637 nan 8.310 nan 0.000 0.466 308 Q N 1.333 120.958 119.800 -0.292 0.000 2.096 308 Q HA -0.021 4.319 4.340 -0.001 0.000 0.204 308 Q C 2.466 178.239 176.000 -0.377 0.000 0.982 308 Q CA 1.381 57.092 55.803 -0.153 0.000 0.850 308 Q CB -0.829 27.869 28.738 -0.066 0.000 0.901 308 Q HN 0.752 nan 8.270 nan 0.000 0.422 309 G N 0.254 108.804 108.800 -0.416 0.000 2.440 309 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 309 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 309 G C 1.484 176.294 174.900 -0.151 0.000 1.154 309 G CA 0.995 45.871 45.100 -0.373 0.000 0.767 309 G HN 0.235 nan 8.290 nan 0.000 0.552 310 V N 0.442 120.239 119.914 -0.195 0.000 2.548 310 V HA -0.045 4.074 4.120 -0.001 0.000 0.249 310 V C 2.437 178.559 176.094 0.047 0.000 1.055 310 V CA 1.081 63.330 62.300 -0.084 0.000 1.065 310 V CB -0.609 31.109 31.823 -0.175 0.000 0.681 310 V HN 0.263 nan 8.190 nan 0.000 0.462 311 F N -0.032 119.966 119.950 0.079 0.000 2.325 311 F HA -0.006 4.520 4.527 -0.001 0.000 0.299 311 F C 2.316 178.231 175.800 0.191 0.000 1.090 311 F CA 0.746 58.812 58.000 0.109 0.000 1.392 311 F CB -1.308 37.758 39.000 0.110 0.000 1.053 311 F HN 0.295 nan 8.300 nan 0.000 0.521 312 H N -0.699 118.496 119.070 0.209 0.000 2.267 312 H HA -0.138 4.417 4.556 -0.001 0.000 0.297 312 H C 2.313 177.719 175.328 0.130 0.000 1.080 312 H CA 1.607 57.743 56.048 0.147 0.000 1.278 312 H CB -0.199 29.627 29.762 0.107 0.000 1.365 312 H HN 0.014 nan 8.280 nan 0.000 0.489 313 V N 0.953 121.018 119.914 0.251 0.000 2.392 313 V HA -0.259 3.860 4.120 -0.001 0.000 0.249 313 V C 1.991 178.129 176.094 0.073 0.000 1.059 313 V CA 2.120 64.491 62.300 0.118 0.000 1.051 313 V CB -0.498 31.389 31.823 0.107 0.000 0.658 313 V HN 0.462 nan 8.190 nan 0.000 0.455 314 D N -0.439 120.043 120.400 0.136 0.000 2.104 314 D HA -0.202 4.437 4.640 -0.001 0.000 0.194 314 D C 2.115 178.445 176.300 0.049 0.000 0.994 314 D CA 1.402 55.456 54.000 0.090 0.000 0.830 314 D CB -0.089 40.803 40.800 0.153 0.000 0.959 314 D HN 0.167 nan 8.370 nan 0.000 0.452 315 M N -0.046 119.623 119.600 0.116 0.000 2.229 315 M HA -0.031 4.448 4.480 -0.001 0.000 0.264 315 M C 2.236 178.567 176.300 0.051 0.000 1.063 315 M CA 0.848 56.224 55.300 0.127 0.000 1.114 315 M CB -0.666 32.076 32.600 0.237 0.000 1.387 315 M HN 0.249 nan 8.290 nan 0.000 0.420 316 I N -0.445 120.155 120.570 0.050 0.000 2.315 316 I HA -0.293 3.876 4.170 -0.001 0.000 0.248 316 I C 2.280 178.242 176.117 -0.259 0.000 1.117 316 I CA 0.816 62.070 61.300 -0.077 0.000 1.404 316 I CB -0.250 37.785 38.000 0.058 0.000 1.071 316 I HN 0.215 nan 8.210 nan 0.000 0.419 317 M N -0.265 119.203 119.600 -0.221 0.000 2.175 317 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 317 M C 2.382 178.510 176.300 -0.285 0.000 1.063 317 M CA 1.517 56.640 55.300 -0.295 0.000 1.119 317 M CB -1.133 31.293 32.600 -0.291 0.000 1.377 317 M HN 0.256 nan 8.290 nan 0.000 0.415 318 L N 0.940 122.024 121.223 -0.232 0.000 2.046 318 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 318 L C 2.461 179.133 176.870 -0.331 0.000 1.077 318 L CA 2.081 56.793 54.840 -0.214 0.000 0.747 318 L CB -0.958 41.025 42.059 -0.127 0.000 0.896 318 L HN 0.217 nan 8.230 nan 0.000 0.432 319 A N -1.576 120.909 122.820 -0.558 0.000 1.930 319 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 319 A C 1.967 179.132 177.584 -0.698 0.000 1.175 319 A CA 1.817 53.334 52.037 -0.867 0.000 0.627 319 A CB -0.657 17.317 19.000 -1.710 0.000 0.815 319 A HN 0.727 nan 8.150 nan 0.000 0.443 320 H N -1.658 117.197 119.070 -0.359 0.000 2.800 320 H HA 0.186 4.741 4.556 -0.001 0.000 0.257 320 H C -0.171 174.851 175.328 -0.511 0.000 0.967 320 H CA -0.111 55.706 56.048 -0.384 0.000 1.192 320 H CB -0.059 29.421 29.762 -0.470 0.000 1.441 320 H HN 0.351 nan 8.280 nan 0.000 0.461 321 N N 2.479 120.948 118.700 -0.386 0.000 2.489 321 N HA 0.198 4.937 4.740 -0.001 0.000 0.284 321 N C -2.491 172.780 175.510 -0.398 0.000 1.158 321 N CA -1.838 50.903 53.050 -0.514 0.000 0.965 321 N CB 0.919 39.047 38.487 -0.597 0.000 1.195 321 N HN -0.077 nan 8.380 nan 0.000 0.506 322 P HA 0.143 nan 4.420 nan 0.000 0.252 322 P C 0.577 177.797 177.300 -0.133 0.000 1.694 322 P CA 0.393 63.342 63.100 -0.252 0.000 1.163 322 P CB -0.282 31.274 31.700 -0.240 0.000 1.934 323 G N 1.705 110.447 108.800 -0.096 0.000 2.179 323 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.260 323 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.260 323 G C 0.662 175.539 174.900 -0.039 0.000 0.977 323 G CA -0.342 44.748 45.100 -0.016 0.000 0.641 323 G HN 0.753 nan 8.290 nan 0.000 0.533 324 G N 0.172 108.881 108.800 -0.152 0.000 2.474 324 G HA2 0.551 4.511 3.960 -0.001 0.000 0.233 324 G HA3 0.551 4.511 3.960 -0.001 0.000 0.233 324 G C 0.304 175.138 174.900 -0.111 0.000 1.278 324 G CA 0.835 45.836 45.100 -0.165 0.000 0.861 324 G HN 1.543 nan 8.290 nan 0.000 0.567 325 R N 0.402 120.870 120.500 -0.052 0.000 2.709 325 R HA 0.353 4.692 4.340 -0.001 0.000 0.270 325 R C -1.399 174.925 176.300 0.040 0.000 1.038 325 R CA -1.023 55.064 56.100 -0.022 0.000 0.872 325 R CB 1.062 31.357 30.300 -0.008 0.000 1.259 325 R HN 0.354 nan 8.270 nan 0.000 0.473 326 E N 1.768 121.998 120.200 0.050 0.000 2.349 326 E HA 0.404 4.753 4.350 -0.001 0.000 0.265 326 E C -0.458 176.120 176.600 -0.038 0.000 1.064 326 E CA -0.535 55.921 56.400 0.094 0.000 0.886 326 E CB 1.212 30.981 29.700 0.114 0.000 1.036 326 E HN 0.408 nan 8.360 nan 0.000 0.413 327 R N 0.950 121.400 120.500 -0.083 0.000 2.807 327 R HA 0.385 4.724 4.340 -0.001 0.000 0.276 327 R C -0.703 175.506 176.300 -0.151 0.000 0.979 327 R CA -0.835 55.112 56.100 -0.255 0.000 0.928 327 R CB 1.126 31.032 30.300 -0.657 0.000 1.191 327 R HN 0.391 nan 8.270 nan 0.000 0.471 328 Y N 0.945 121.250 120.300 0.008 0.000 2.301 328 Y HA -0.028 4.521 4.550 -0.001 0.000 0.328 328 Y C 1.879 177.852 175.900 0.121 0.000 1.242 328 Y CA 0.044 58.186 58.100 0.071 0.000 1.323 328 Y CB 0.671 39.159 38.460 0.046 0.000 1.266 328 Y HN 0.729 nan 8.280 nan 0.000 0.527 329 E N 1.863 122.235 120.200 0.287 0.000 2.070 329 E HA -0.314 4.036 4.350 -0.001 0.000 0.197 329 E C 1.998 178.744 176.600 0.242 0.000 1.004 329 E CA 2.079 58.633 56.400 0.256 0.000 0.805 329 E CB 0.017 29.750 29.700 0.055 0.000 0.744 329 E HN 0.783 nan 8.360 nan 0.000 0.451 330 R N 0.350 120.951 120.500 0.168 0.000 2.127 330 R HA -0.168 4.171 4.340 -0.001 0.000 0.238 330 R C 1.845 178.210 176.300 0.109 0.000 1.134 330 R CA 1.851 58.018 56.100 0.112 0.000 0.975 330 R CB -0.440 29.898 30.300 0.062 0.000 0.865 330 R HN 0.259 nan 8.270 nan 0.000 0.447 331 E N 0.132 120.397 120.200 0.108 0.000 2.152 331 E HA -0.086 4.263 4.350 -0.001 0.000 0.192 331 E C 1.554 178.156 176.600 0.003 0.000 0.983 331 E CA 0.858 57.269 56.400 0.018 0.000 0.818 331 E CB -0.108 29.562 29.700 -0.050 0.000 0.758 331 E HN 0.312 nan 8.360 nan 0.000 0.467 332 F N 1.722 121.762 119.950 0.149 0.000 2.206 332 F HA -0.114 4.412 4.527 -0.001 0.000 0.298 332 F C 2.412 178.297 175.800 0.141 0.000 1.090 332 F CA 1.130 59.271 58.000 0.234 0.000 1.323 332 F CB -0.214 38.945 39.000 0.266 0.000 1.028 332 F HN -0.047 nan 8.300 nan 0.000 0.492 333 Q N -0.174 119.770 119.800 0.239 0.000 2.084 333 Q HA -0.162 4.178 4.340 -0.001 0.000 0.202 333 Q C 2.540 178.527 176.000 -0.020 0.000 0.978 333 Q CA 1.411 57.241 55.803 0.045 0.000 0.844 333 Q CB -0.524 28.252 28.738 0.064 0.000 0.898 333 Q HN 0.417 nan 8.270 nan 0.000 0.426 334 A N 1.097 123.935 122.820 0.029 0.000 1.908 334 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 334 A C 2.092 179.682 177.584 0.010 0.000 1.181 334 A CA 1.189 53.235 52.037 0.015 0.000 0.627 334 A CB -0.723 18.293 19.000 0.026 0.000 0.818 334 A HN 0.284 nan 8.150 nan 0.000 0.445 335 L N -0.973 120.276 121.223 0.044 0.000 2.046 335 L HA -0.196 4.143 4.340 -0.001 0.000 0.208 335 L C 3.132 180.018 176.870 0.026 0.000 1.077 335 L CA 1.061 55.954 54.840 0.089 0.000 0.747 335 L CB -0.584 41.602 42.059 0.212 0.000 0.896 335 L HN 0.457 nan 8.230 nan 0.000 0.432 336 A N 0.065 122.726 122.820 -0.266 0.000 1.902 336 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 336 A C 2.411 179.960 177.584 -0.058 0.000 1.181 336 A CA 1.846 53.563 52.037 -0.533 0.000 0.623 336 A CB -0.581 17.462 19.000 -1.596 0.000 0.818 336 A HN 0.333 nan 8.150 nan 0.000 0.443 337 R N -0.656 119.792 120.500 -0.086 0.000 2.073 337 R HA -0.116 4.223 4.340 -0.001 0.000 0.234 337 R C 2.235 178.519 176.300 -0.026 0.000 1.134 337 R CA 1.596 57.678 56.100 -0.029 0.000 0.952 337 R CB -0.705 29.578 30.300 -0.028 0.000 0.850 337 R HN 0.464 nan 8.270 nan 0.000 0.433 338 G N -0.539 108.254 108.800 -0.011 0.000 2.448 338 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.219 338 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.219 338 G C 1.250 176.123 174.900 -0.045 0.000 1.127 338 G CA 0.671 45.761 45.100 -0.018 0.000 0.766 338 G HN 0.471 nan 8.290 nan 0.000 0.552 339 A N -0.717 122.100 122.820 -0.005 0.000 2.251 339 A HA 0.498 4.817 4.320 -0.001 0.000 0.209 339 A C 1.950 179.262 177.584 -0.454 0.000 1.187 339 A CA 1.220 53.211 52.037 -0.077 0.000 0.823 339 A CB -0.243 18.892 19.000 0.224 0.000 0.846 339 A HN 1.510 nan 8.150 nan 0.000 0.486 340 G N -1.921 106.659 108.800 -0.367 0.000 2.195 340 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.224 340 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.224 340 G C -0.012 174.736 174.900 -0.254 0.000 0.990 340 G CA -0.086 44.692 45.100 -0.537 0.000 0.639 340 G HN 0.287 nan 8.290 nan 0.000 0.514 341 F N 1.612 121.592 119.950 0.050 0.000 2.471 341 F HA 0.475 5.001 4.527 -0.002 0.000 0.353 341 F C 1.920 177.737 175.800 0.029 0.000 1.113 341 F CA 0.939 59.014 58.000 0.124 0.000 1.262 341 F CB 1.472 40.505 39.000 0.056 0.000 1.146 341 F HN 0.089 nan 8.300 nan 0.000 0.578 342 T N -1.510 113.194 114.554 0.250 0.000 3.001 342 T HA 0.363 4.712 4.350 -0.001 0.000 0.251 342 T C 0.615 175.387 174.700 0.120 0.000 1.040 342 T CA 0.196 62.379 62.100 0.138 0.000 0.985 342 T CB 0.022 68.959 68.868 0.115 0.000 1.011 342 T HN 0.674 nan 8.240 nan 0.000 0.509 343 G N 0.729 109.624 108.800 0.158 0.000 2.513 343 G HA2 0.604 4.563 3.960 -0.001 0.000 0.317 343 G HA3 0.604 4.563 3.960 -0.001 0.000 0.317 343 G C -1.583 173.395 174.900 0.130 0.000 1.277 343 G CA -0.603 44.572 45.100 0.126 0.000 0.955 343 G HN 0.278 nan 8.290 nan 0.000 0.484 344 V N 1.656 121.638 119.914 0.113 0.000 2.577 344 V HA 0.644 4.763 4.120 -0.001 0.000 0.303 344 V C -0.315 175.860 176.094 0.136 0.000 1.042 344 V CA -0.935 61.463 62.300 0.164 0.000 0.872 344 V CB 1.935 33.834 31.823 0.126 0.000 0.998 344 V HN 0.814 nan 8.190 nan 0.000 0.423 345 K N 2.580 123.065 120.400 0.141 0.000 2.507 345 K HA 0.643 4.962 4.320 -0.001 0.000 0.251 345 K C -1.103 175.558 176.600 0.102 0.000 0.943 345 K CA -0.260 56.094 56.287 0.112 0.000 0.794 345 K CB 2.008 34.573 32.500 0.108 0.000 1.188 345 K HN 0.684 nan 8.250 nan 0.000 0.428 346 S N 1.971 117.739 115.700 0.113 0.000 2.437 346 S HA 0.387 4.857 4.470 -0.001 0.000 0.305 346 S C -0.922 173.874 174.600 0.327 0.000 1.109 346 S CA -0.543 57.753 58.200 0.159 0.000 1.099 346 S CB 1.701 64.919 63.200 0.031 0.000 1.004 346 S HN 0.549 nan 8.310 nan 0.000 0.475 347 T N 3.430 118.183 114.554 0.331 0.000 2.833 347 T HA 0.289 4.638 4.350 -0.001 0.000 0.297 347 T C -0.661 174.133 174.700 0.157 0.000 1.015 347 T CA -0.390 61.862 62.100 0.253 0.000 0.963 347 T CB 0.258 69.210 68.868 0.141 0.000 0.955 347 T HN 0.540 nan 8.240 nan 0.000 0.449 348 Y N 4.535 124.672 120.300 -0.273 0.000 2.578 348 Y HA 0.154 4.703 4.550 -0.001 0.000 0.339 348 Y C 0.434 176.037 175.900 -0.495 0.000 1.231 348 Y CA -0.184 57.291 58.100 -1.041 0.000 1.461 348 Y CB 0.313 37.945 38.460 -1.381 0.000 1.323 348 Y HN 0.510 nan 8.280 nan 0.000 0.590 349 I N 3.326 123.127 120.570 -1.282 0.000 3.674 349 I HA 0.182 4.351 4.170 -0.001 0.000 0.248 349 I C -0.988 174.699 176.117 -0.718 0.000 1.134 349 I CA 0.223 61.072 61.300 -0.751 0.000 1.519 349 I CB -0.439 37.254 38.000 -0.511 0.000 1.598 349 I HN 0.598 nan 8.210 nan 0.000 0.442 350 Y N -0.112 119.512 120.300 -1.126 0.000 2.598 350 Y HA 0.495 5.044 4.550 -0.001 0.000 0.333 350 Y C -0.166 175.448 175.900 -0.477 0.000 1.196 350 Y CA -0.788 56.919 58.100 -0.655 0.000 1.145 350 Y CB 0.851 39.074 38.460 -0.396 0.000 1.349 350 Y HN 0.223 nan 8.280 nan 0.000 0.469 351 A N 4.093 126.610 122.820 -0.506 0.000 2.466 351 A HA -0.266 4.053 4.320 -0.001 0.000 0.295 351 A C 0.794 178.322 177.584 -0.094 0.000 1.465 351 A CA 1.531 53.397 52.037 -0.285 0.000 0.744 351 A CB -1.921 16.939 19.000 -0.232 0.000 1.098 351 A HN 1.411 nan 8.150 nan 0.000 0.402 352 N N -3.861 114.863 118.700 0.039 0.000 2.900 352 N HA -0.231 4.508 4.740 -0.001 0.000 0.240 352 N C 0.204 175.797 175.510 0.137 0.000 0.953 352 N CA 2.009 55.174 53.050 0.191 0.000 0.950 352 N CB -1.768 36.813 38.487 0.157 0.000 1.102 352 N HN 2.068 nan 8.380 nan 0.000 0.593 353 A N -0.398 122.319 122.820 -0.173 0.000 2.301 353 A HA 0.582 4.901 4.320 -0.001 0.000 0.298 353 A C -0.370 176.994 177.584 -0.367 0.000 1.185 353 A CA -0.231 51.695 52.037 -0.184 0.000 0.830 353 A CB 0.418 19.256 19.000 -0.269 0.000 1.112 353 A HN 0.262 nan 8.150 nan 0.000 0.508 354 W N 0.706 121.870 121.300 -0.227 0.000 2.781 354 W HA 0.606 5.265 4.660 -0.001 0.000 0.345 354 W C 0.047 176.381 176.519 -0.308 0.000 1.085 354 W CA -0.306 56.906 57.345 -0.221 0.000 1.198 354 W CB 2.133 31.528 29.460 -0.108 0.000 1.423 354 W HN 0.833 nan 8.180 nan 0.000 0.532 355 A N 3.478 126.250 122.820 -0.081 0.000 2.256 355 A HA 0.744 5.063 4.320 -0.001 0.000 0.317 355 A C -0.959 176.488 177.584 -0.227 0.000 1.318 355 A CA -0.542 51.296 52.037 -0.332 0.000 0.894 355 A CB -0.166 18.440 19.000 -0.657 0.000 1.165 355 A HN 0.591 nan 8.150 nan 0.000 0.525 356 I N 2.270 122.654 120.570 -0.309 0.000 2.355 356 I HA 0.263 4.433 4.170 -0.001 0.000 0.288 356 I C 0.144 176.054 176.117 -0.345 0.000 0.999 356 I CA -0.123 61.002 61.300 -0.292 0.000 1.163 356 I CB 1.622 39.344 38.000 -0.463 0.000 1.316 356 I HN 0.642 nan 8.210 nan 0.000 0.454 357 E N 5.636 125.757 120.200 -0.132 0.000 2.174 357 E HA 0.395 4.744 4.350 -0.001 0.000 0.282 357 E C -1.337 175.356 176.600 0.154 0.000 0.992 357 E CA -0.610 55.756 56.400 -0.057 0.000 0.803 357 E CB 1.329 31.063 29.700 0.058 0.000 1.090 357 E HN 0.261 nan 8.360 nan 0.000 0.396 358 F N 2.180 122.017 119.950 -0.190 0.000 2.388 358 F HA 0.231 4.757 4.527 -0.001 0.000 0.358 358 F C 0.617 176.320 175.800 -0.162 0.000 1.122 358 F CA -1.147 56.671 58.000 -0.303 0.000 1.056 358 F CB 1.248 39.744 39.000 -0.841 0.000 1.155 358 F HN 0.205 nan 8.300 nan 0.000 0.461 359 T N 0.884 115.591 114.554 0.254 0.000 2.888 359 T HA 0.592 4.941 4.350 -0.001 0.000 0.284 359 T C -0.011 174.957 174.700 0.448 0.000 1.017 359 T CA -1.058 61.227 62.100 0.307 0.000 1.022 359 T CB 2.247 71.231 68.868 0.194 0.000 1.013 359 T HN 0.372 nan 8.240 nan 0.000 0.465 360 K N 0.000 120.649 120.400 0.415 0.000 2.780 360 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 360 K CA 0.000 56.477 56.287 0.316 0.000 0.838 360 K CB 0.000 32.575 32.500 0.124 0.000 1.064 360 K HN 0.000 nan 8.250 nan 0.000 0.543